compound_id int64 1 147M | SMILES stringlengths 1 1.57k | description stringlengths 95 1.38k | split stringclasses 1
value | SMILES_ORIGINAL stringlengths 1 1.6k | IMAGE imagewidth (px) 300 300 | SELFIES stringlengths 0 5.09k | InChIKey stringlengths 27 27 | IUPAC stringlengths 4 2.71k | template_original stringclasses 8
values | template stringlengths 162 2.82k |
|---|---|---|---|---|---|---|---|---|---|---|
129,626,631 | CCCCC[C@@H]1O[C@@H]1/C=C/C(O)C/C=C\C/C=C\CCCC(=O)[O-] | The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid. | train | CCCCC[C@H]1[C@H](O1)/C=C/C(C/C=C\\C/C=C\\CCCC(=O)[O-])O | [C][C][C][C][C][C@@H1][O][C@@H1][Ring1][Ring1][/C][=C][/C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1] | WLMZMBKVRPUYIG-OSPXAYQASA-M | (5Z,8Z,12E)-11-hydroxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCCCC[C@@H]1O[C@@H]1/C=C/C(O)C/C=C\C/C=C\CCCC(=O)[O-] can be described as:
The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species... | |
6,336,615 | [125Te] | The molecule is the stable isotope of tellurium with relative atomic mass 124.904425, 71.4 atom percent natural abundance and nuclear spin 1/2. | train | [125Te] | [125Te] | PORWMNRCUJJQNO-OIOBTWANSA-N | tellurium-125 | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of [125Te] can be described by:
The molecule is the stable isotope of tellurium with relative atomic mass 124.904425, 71.4 atom percent natural abundance and nuclear spin 1/2. | |
10,906,239 | CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@@]21C | The molecule is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by an oxo group at position 3, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antiplasmodial and antineoplastic activities. It has a role as an antineopl... | train | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C | [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C][=Branch1][=N][=C][C][C@H1][Ring1][=Branch1][C][C][=C][O][C][=Ring1][Branch1][C@@][Ring1][#C][Ring2][Ring1][O][C] | XXIKKMLIDXLAIK-RFKFVWFBSA-N | [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@@]21C can be described by:
The molecule is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by an oxo group at position 3, an acetoxy group at position 7 and ... | |
12,699 | CN(N=O)C(N)=O | The molecule is a member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by methyl and nitroso groups. It has a role as a carcinogenic agent, a mutagen, a teratogenic agent and an alkylating agent. | train | CN(C(=O)N)N=O | [C][N][Branch1][Ring1][N][=O][C][Branch1][C][N][=O] | ZRKWMRDKSOPRRS-UHFFFAOYSA-N | 1-methyl-1-nitrosourea | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CN(N=O)C(N)=O can be described by:
The molecule is a member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by methyl and nitroso groups. It has a role as a carcinogenic agent, a mutagen, a teratogenic agent and an alkylating agent. | |
636,970 | c1ccc2c(-c3nccs3)c[nH]c2c1 | The molecule is an indole phytoalexin that is indole substituted at position 3 by a 1,3-thiazol-2-yl group. It has a role as a metabolite. It is an indole phytoalexin and a member of 1,3-thiazoles. | train | C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3 | [C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][NH1][C][Ring1][#Branch2][=C][Ring1][=C] | IYODIJVWGPRBGQ-UHFFFAOYSA-N | 2-(1H-indol-3-yl)-1,3-thiazole | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES c1ccc2c(-c3nccs3)c[nH]c2c1 can be described as:
The molecule is an indole phytoalexin that is indole substituted at position 3 by a 1,3-thiazol-2-yl group. It has a role as a metabolite. It is an indole phytoalexin and a member of 1,3-thiazoles. | |
45,266,651 | [NH3+]CC(=O)NC1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | The molecule is conjugate base of N(1)-(5-phospho-D-ribosyl)glycinamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N(1)-(5-phospho-D-ribosyl)glycinamide. | train | C([C@@H]1[C@H]([C@H](C(O1)NC(=O)C[NH3+])O)O)OP(=O)([O-])[O-] | [NH3+1][C][C][=Branch1][C][=O][N][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O] | OBQMLSFOUZUIOB-HJZCUYRDSA-M | [(2R,3S,4R)-5-[(2-azaniumylacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl phosphate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES [NH3+]CC(=O)NC1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O can be described by:
The molecule is conjugate base of N(1)-(5-phospho-D-ribosyl)glycinamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N(1)-(5-phospho-D-ribosyl)glycina... | |
65,127 | O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O | The molecule is the pyranose form of D-mannose 6-phosphate. It is a D-mannose 6-phosphate and a D-hexopyranose 6-phosphate. It is a conjugate acid of a D-mannopyranose 6-phosphate(2-). | train | C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O | [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O] | NBSCHQHZLSJFNQ-QTVWNMPRSA-N | [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O can be described as:
The molecule is the pyranose form of D-mannose 6-phosphate. It is a D-mannose 6-phosphate and a D-hexopyranose 6-phosphate. It is a conjugate acid of a D-mannopyranose 6-phosphate(2-). | |
53,354,913 | C=C[C@H]1c2cc(O)c(OC)cc2[C@@]2(O)C[C@]1(OC)C(OC)=CC2=O | The molecule is an organic heterotricyclic compound found in Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an organic heterotricyclic compound, an aromatic ether, a cyclic ketone, a member of phenols, a tertiary alcohol and a tertiary alpha-hydroxy ketone. | train | COC1=CC(=O)[C@@]2(C[C@]1([C@H](C3=CC(=C(C=C32)OC)O)C=C)OC)O | [C][=C][C@H1][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C@@][Branch1][C][O][C][C@][Ring1][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Ring1][O][=O] | UVODXVDWVWOACM-FJNPEDAXSA-N | (1S,8S,9R)-8-ethenyl-1,5-dihydroxy-4,9,10-trimethoxytricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraen-12-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of C=C[C@H]1c2cc(O)c(OC)cc2[C@@]2(O)C[C@]1(OC)C(OC)=CC2=O can be described by:
The molecule is an organic heterotricyclic compound found in Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an organic heterotricyclic compound, an aromatic eth... | |
12,620 | CCCCCCCCCCCCCCCCCCCCCCO | The molecule is a long-chain primary fatty alcohol that is docosane substituted by a hydroxy group at position 1. It has a role as an antiviral agent. It is a long-chain primary fatty alcohol and a fatty alcohol 22:0. It derives from a hydride of a docosane. | train | CCCCCCCCCCCCCCCCCCCCCCO | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O] | NOPFSRXAKWQILS-UHFFFAOYSA-N | docosan-1-ol | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCCCCCCCCCCCCCCCCCCCCCO can be described by:
The molecule is a long-chain primary fatty alcohol that is docosane substituted by a hydroxy group at position 1. It has a role as an antiviral agent. It is a long-chain primary fatty alcohol and a fatty alcohol 22:0. It derives... | |
45,109,803 | O=P(O)(O)OC[C@H]1OC(CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O | The molecule is a ketohexose bisphosphate that is D-fructofuranose carrying phosphate groups at positions 2 and 6. It derives from a D-fructofuranose. | train | C([C@@H]1[C@H]([C@@H](C(O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O | [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C][Branch1][Ring1][C][O][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][O] | YXWOAJXNVLXPMU-VRPWFDPXSA-N | [(3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES O=P(O)(O)OC[C@H]1OC(CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O can be described by:
The molecule is a ketohexose bisphosphate that is D-fructofuranose carrying phosphate groups at positions 2 and 6. It derives from a D-fructofuranose. | |
441,006 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | The molecule is an ADP-glycero-D-manno-heptose. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an ADP-D-glycero-D-manno-heptose(2-). | train | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4[C@H]([C@H]([C@@H]([C@H](O4)[C@@H](CO)O)O)O)O)O)O)N | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][O][C@@H1][... | KMSFWBYFWSKGGR-RQWOTHMISA-N | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O can be described as:
The molecule is an ADP-glycero-D-manno-heptose. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an ADP-D-glycero-D... | |
11,954,133 | Oc1cccc2oc3c(Cl)c(Cl)ccc3c12 | The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 1 and chloro groups at positions 6 and 7. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran. | train | C1=CC(=C2C3=C(C(=C(C=C3)Cl)Cl)OC2=C1)O | [O][C][=C][C][=C][C][O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][=C][Ring1][Branch2][C][Ring1][#C][=Ring1][O] | AXMITDHZDYKPEO-UHFFFAOYSA-N | 6,7-dichlorodibenzofuran-1-ol | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES Oc1cccc2oc3c(Cl)c(Cl)ccc3c12 can be described by:
The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 1 and chloro groups at positions 6 and 7. It is a member of dibenzofurans, an organochlorine compound and a member of... | |
31,155 | Cc1ccccc1CC#N | The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-methylphenyl group. It derives from an acetonitrile. | train | CC1=CC=CC=C1CC#N | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][#N] | WMGVPDQNPUQRND-UHFFFAOYSA-N | 2-(6-methylcyclohexa-1,3,5-trien-1-yl)acetonitrile | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of Cc1ccccc1CC#N can be described by:
The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-methylphenyl group. It derives from an acetonitrile. | |
6,918,078 | CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O | The molecule is a tartrate salt obtained by reaction of rivastigmine with one equivalent of (R,R)-tartaric acid. A reversible cholinesterase inhibitor. It has a role as a cholinergic drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a neuroprotective agent. It contains a rivastigmine(1+). | train | CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][#Branch2][C@H1][Branch1][C][C][N][Branch1][C][C][C][=C][Ring1][O].[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O] | GWHQHAUAXRMMOT-MBANBULQSA-N | (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O can be described by:
The molecule is a tartrate salt obtained by reaction of rivastigmine with one equivalent of (R,R)-tartaric acid. A reversible cholinesterase inhibitor. It has a role as a cholinergic drug, an EC 3.1.1.8 (... | |
86,289,352 | COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c([O-])c1O | The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone. | train | COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)[O-])O | [C][O][C][=C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=Ring1][P][C][Branch1][C][O-1][=C][Ring2][Ring1][=Branch1][O] | WGWGXVOAFMLMJZ-UHFFFAOYSA-M | 2-(3,4-dihydroxyphenyl)-6-hydroxy-3,7-dimethoxy-4-oxochromen-5-olate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c([O-])c1O can be described by:
The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.)... | |
71,768,140 | Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O | The molecule is a single-stranded DNA oligonucleotide comprised of two deoxyadenosine, one thymidine and three deoxycytidine residues connected by 3'->5' phosphodiester linkages in the sequence TCAACC. It has a role as an antigen. | train | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=NC1=C(N=CN=C19)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)O | [C][C][=C][N][Branch2][=N][Ring2][C@H1][C][C@H1][Branch2][N][Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][N][=N][C][Ring1][#Branch1][=O][C][C@@H1][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C]... | NPHJVYOLEPLOMR-KLKNIUQISA-N | [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]o... | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O)[C@@H](CO)O... | |
23,623,724 | C=C(C)CCC[C@H](C)CCOC(=O)Cc1ccccc1 | The molecule is a carboxylic ester resulting from the formal condensation of phenylacetic acid with (3S)-3,7-dimethyloct-7-en-1-ol. It has a role as a flavouring agent. It is a carboxylic ester and an olefinic compound. It derives from a phenylacetic acid. | train | C[C@@H](CCCC(=C)C)CCOC(=O)CC1=CC=CC=C1 | [C][=C][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | SKZDJVXLRPCFQC-INIZCTEOSA-N | [(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES C=C(C)CCC[C@H](C)CCOC(=O)Cc1ccccc1 can be described by:
The molecule is a carboxylic ester resulting from the formal condensation of phenylacetic acid with (3S)-3,7-dimethyloct-7-en-1-ol. It has a role as a flavouring agent. It is a carboxylic ester and an olefinic compound. It derives from... | |
24,645 | O.O.O.O.O.O.[Cl-].[Cl-].[Ni+2] | The molecule is a hydrate of nickel chloride containing nickel (in the +2 oxidation state), chloride and water moeities in the ratio 1:2:6. It has a role as a sensitiser. It contains a nickel dichloride. | train | O.O.O.O.O.O.[Cl-].[Cl-].[Ni+2] | [O].[O].[O].[O].[O].[O].[Cl-1].[Cl-1].[Ni+2] | LAIZPRYFQUWUBN-UHFFFAOYSA-L | nickel(2+);dichloride;hexahydrate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES O.O.O.O.O.O.[Cl-].[Cl-].[Ni+2] can be described as:
The molecule is a hydrate of nickel chloride containing nickel (in the +2 oxidation state), chloride and water moeities in the ratio 1:2:6. It has a role as a sensitiser. It contains a nickel dichloride. | |
8,914 | CCCCCCCCCO | The molecule is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of nine carbon atoms. It has been isolated as a component of volatile oils from plants like Hordeum vulgare. It has a role as a plant metabolite and a volatile oil component. It derives from a hydride of a nonane. | train | CCCCCCCCCO | [C][C][C][C][C][C][C][C][C][O] | ZWRUINPWMLAQRD-UHFFFAOYSA-N | nonan-1-ol | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCCCCCCCCO can be described by:
The molecule is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of nine carbon atoms. It has been isolated as a component of volatile oils from plants like Hordeum vulgare. It has a role as a plant metabolite and a vol... | |
33,360 | CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C | The molecule is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl group. It is an ether, a methanesulfonate ester and a member of 1-benzofurans. | train | CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C | [C][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][Ring1][=C][Branch1][C][C][C] | IRCMYGHHKLLGHV-UHFFFAOYSA-N | (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C can be described as:
The molecule is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl group. It is an ether, a methanesulfonate ester ... | |
195,429 | CCN(CC)C(=O)n1cnc(S(=O)(=O)c2c(C)cc(C)cc2C)n1 | The molecule is a member of benzenes, a sulfone and a member of triazoles. It has a role as an antimitotic, a herbicide and an agrochemical. | train | CCN(CC)C(=O)N1C=NC(=N1)S(=O)(=O)C2=C(C=C(C=C2C)C)C | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=N][Ring1][P] | HFEJHAAIJZXXRE-UHFFFAOYSA-N | N,N-diethyl-5-(2,4,6-trimethylcyclohexa-1,3,5-trien-1-yl)sulfonyl-1,2,4-triazole-2-carboxamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCN(CC)C(=O)n1cnc(S(=O)(=O)c2c(C)cc(C)cc2C)n1 can be described by:
The molecule is a member of benzenes, a sulfone and a member of triazoles. It has a role as an antimitotic, a herbicide and an agrochemical. | |
122,391,316 | CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CCC(=O)O)OO | The molecule is a docosanoid that is (4Z,7Z,11E,13Z,16Z,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 10. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,11E,13Z,16Z,... | train | CC/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\CCC(=O)O)OO | [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][=C][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][O][O] | YBZVZSNFGOPPCL-SKSHMZPZSA-N | (4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosa-4,7,11,13,16,19-hexaenoic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CCC(=O)O)OO can be described by:
The molecule is a docosanoid that is (4Z,7Z,11E,13Z,16Z,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 10. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty ac... | |
527,024 | CCC(=O)N(c1ccccc1)C1CCN(C)CC1 | The molecule is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 1-methyl-N-phenylpiperidin-4-amine with propanoic acid. It is a member of piperidines and a monocarboxylic acid amide. | train | CCC(=O)N(C1CCN(CC1)C)C2=CC=CC=C2 | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | PCMUWYHREXSXFM-UHFFFAOYSA-N | N-(1-methylpiperidin-4-yl)-N-phenylpropanamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCC(=O)N(c1ccccc1)C1CCN(C)CC1 can be described as:
The molecule is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 1-methyl-N-phenylpiperidin-4-amine with propanoic acid. It is a member of piperidines and a monocarboxylic acid amide. | |
525 | O=C(O)CC(O)C(=O)O | The molecule is a 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group. It has a role as a food acidity regulator and a fundamental metabolite. It is a 2-hydroxydicarboxylic acid and a C4-dicarboxylic acid. It derives from a succinic acid. It... | train | C(C(C(=O)O)O)C(=O)O | [O][=C][Branch1][C][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O] | BJEPYKJPYRNKOW-UHFFFAOYSA-N | 2-hydroxybutanedioicacid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of O=C(O)CC(O)C(=O)O can be described as:
The molecule is a 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group. It has a role as a food acidity regulator and a fundamental metabolite. It is a 2-hy... | |
91,828,206 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(=O... | The molecule is a glucosaminoglycan consisting of L-asparagine having the heptasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position It is a N(4)-glycosyl-L-asparagine, a glucosamine oligosaccharide a... | train | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O... | [C][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch2][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][#Branch1][O][C@@H1][O][C@H1][Branch2][Branch1][#C][C][O][C@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][B... | TYCJIEQLYQJRRV-JVAJVDMPSA-N | (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3S,4S,5S,6... | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@... | |
20,055,509 | Br.CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.O.O.O | The molecule is a hydrate that is the trihydrate form of scopolamine hydrobromide. It has a role as a mydriatic agent, a muscarinic antagonist, an anaesthesia adjuvant, an antispasmodic drug and an antiemetic. It contains a scopolamine hydrobromide (anhydrous). | train | CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.O.O.O.Br | [Br].[C][N][C@@H1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][Ring2].[O].[O].[O] | LACQPOBCQQPVIT-CQPQIMGBSA-N | [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES Br.CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.O.O.O can be described by:
The molecule is a hydrate that is the trihydrate form of scopolamine hydrobromide. It has a role as a mydriatic agent, a muscarinic antagonist, an anaesthesia adjuvant, an antispasmodic drug and an an... | |
51,644,315 | O=C([O-])P(=O)([O-])O | The molecule is a organophosphonate oxoanion obtained by deprotonation of the carboxy and one of the ohopsphonate OH groups of phosphonoformic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an organophosphonate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a pho... | train | C(=O)([O-])P(=O)(O)[O-] | [O][=C][Branch1][C][O-1][P][=Branch1][C][=O][Branch1][C][O-1][O] | ZJAOAACCNHFJAH-UHFFFAOYSA-L | [hydroxy(oxido)phosphoryl]formate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES O=C([O-])P(=O)([O-])O can be described as:
The molecule is a organophosphonate oxoanion obtained by deprotonation of the carboxy and one of the ohopsphonate OH groups of phosphonoformic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an organophosphonate o... | |
11,487 | c1ccc(Nc2ccccc2)cc1 | The molecule is an aromatic amine containing two phenyl substituents. It has been used as a fungicide for the treatment of superficial scald in apples and pears, but is no longer approved for this purpose within the European Union. It has a role as a carotogenesis inhibitor, an antioxidant, an EC 1.3.99.29 [phytoene de... | train | C1=CC=C(C=C1)NC2=CC=CC=C2 | [C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | DMBHHRLKUKUOEG-UHFFFAOYSA-N | N-cyclohexa-1,3,5-trien-1-ylcyclohexa-1,3,5-trien-1-amine | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of c1ccc(Nc2ccccc2)cc1 can be described by:
The molecule is an aromatic amine containing two phenyl substituents. It has been used as a fungicide for the treatment of superficial scald in apples and pears, but is no longer approved for this purpose within the European Union. ... | |
20,803 | CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1.[Na+] | The molecule is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate. Used as a substitute for Light green SF yellowish in Masson's trichrome, although it is prone to fade. Previously used as a f... | train | CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+] | [C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][C][=C][Branch2][Ring2][P][C][=Branch2][Ring2][Branch1][=C][C][=C][C][=Branch2][Ring1][=Branch2][=N+1][Branch1][Ring1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C]... | XKTMIJODWOEBKO-UHFFFAOYSA-M | sodium;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1.[Na+] can be described as:
The molecule is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-... | |
131,801,253 | CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C | The molecule is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at positions 9beta, 10, and 14, and by hydroxy groups at positions 1 and 11alpha. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a diol. It derives from ... | train | C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)O)C)C | [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C@@H1][Branch1][=C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][Branch1][C][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Branch1][C][O][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C] | BXJMMHFVUAQJBV-WSZKGZBVSA-N | (3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C can be described as:
The molecule is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at positions 9beta, 10, and 14, and by hydroxy groups a... | |
136,254,572 | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H]3OP(=O)(O)O[C@H]32)c(=O)[nH]1 | The molecule is a 2',3'-cyclic purine nucleotide that is GMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. It is a 2',3'-cyclic purine nucleotide, a guanyl ribonucleotide and a guanosine bisphosphate. It derives from a 2',3'-cyclic GMP. | train | C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O4)O)N=C(NC2=O)N | [N][C][=N][C][=C][Branch2][Ring2][Ring2][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][#Branch1][Ring1][S][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch2] | ZBMMALUAVDLKSL-UUOKFMHZSA-N | [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl dihydrogen phosphate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H]3OP(=O)(O)O[C@H]32)c(=O)[nH]1 can be described by:
The molecule is a 2',3'-cyclic purine nucleotide that is GMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. It... | |
50,909,811 | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O | The molecule is a branched amino tetrasaccharide consisting of N-acetyl-glucosamine at the reducing end with an alpha-fucosyl-(1->2)-alpha-fucosyl group attached at the 3-position and an N-acetyl-beta-glucosaminyl residue attached at the 4-position. It has a role as an epitope. It is an amino tetrasaccharide and a gluc... | train | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)C)O)O)O)O)O | [C][C][=Branch1][C][=O][N][C@H1][C@H1][Branch2][Branch1][S][O][C@H1][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Bra... | YRVBJXGKYIQPJT-SIMWWNMBSA-N | N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O can be described by:
The molecule is a branched amino tetrasaccharide consisting of N-acetyl-glu... | |
7,439 | C=C(C)C1CC=C(C)C(=O)C1 | The molecule is a p-menthane monoterpenoid that consists of cyclohex-2-enone having methyl and isopropenyl substituents at positions 2 and 5, respectively. It has a role as an allergen. It is a member of carvones and a botanical anti-fungal agent. | train | CC1=CCC(CC1=O)C(=C)C | [C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2] | ULDHMXUKGWMISQ-UHFFFAOYSA-N | 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of C=C(C)C1CC=C(C)C(=O)C1 can be described as:
The molecule is a p-menthane monoterpenoid that consists of cyclohex-2-enone having methyl and isopropenyl substituents at positions 2 and 5, respectively. It has a role as an allergen. It is a member of carvones and a botanical ... | |
49,787,019 | COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O | The molecule is a member of the class of tetracenes that is tetracenomycin C in which the methoxy group at position 3 is replaced by a phenolic OH. It has a role as a bacterial metabolite. It is an enol ether, an enone, a triol, a polyphenol, a methyl ester, a tetracenomycin and a tertiary alpha-hydroxy ketone. | train | CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)O)C(=O)OC | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][N][=C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][N][C][C][=Branch1][C][=O][C@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@][Ring1][O][Branch1][C][O][C][Ring2][Ring1][=Branch1][=O] | DFURSAVCHZIKSU-STZQEDGTSA-N | methyl (6aR,7S,10aR)-3,6a,7,10a,12-pentahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O can be described by:
The molecule is a member of the class of tetracenes that is tetracenomycin C in which the methoxy group at position 3 is replaced by a phenolic OH. It has a role as a bacteri... | |
3,985 | CCCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C | The molecule is a 1-alkylglycero-3-phosphocholine in which the alkyl group is specified as octadecyl. It has a role as a human metabolite. | train | CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | XKBJVQHMEXMFDZ-UHFFFAOYSA-N | (2-hydroxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C can be described by:
The molecule is a 1-alkylglycero-3-phosphocholine in which the alkyl group is specified as octadecyl. It has a role as a human metabolite. | |
44,259,636 | COc1cc(O)c2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1 | The molecule is a monomethoxyflavone that is myricetin in which the hydroxy group at position 7 is substituted by a methoxy group. It has a role as a plant metabolite. It is a pentahydroxyflavone and a monomethoxyflavone. It derives from a myricetin. | train | COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O)O | [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][Ring1][P][=C][Ring2][Ring1][=Branch1] | BDZXSHDKBKYQKJ-UHFFFAOYSA-N | 3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES COc1cc(O)c2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1 can be described by:
The molecule is a monomethoxyflavone that is myricetin in which the hydroxy group at position 7 is substituted by a methoxy group. It has a role as a plant metabolite. It is a pentahydroxyflavone and a monomethoxyflavone. I... | |
439,399 | O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O | The molecule is a ribulose 5-phosphate. It has a role as an Escherichia coli metabolite. It derives from a L-ribulose. It is a conjugate acid of a L-ribulose 5-phosphate(2-). | train | C([C@@H]([C@@H](C(=O)CO)O)O)OP(=O)(O)O | [O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O] | FNZLKVNUWIIPSJ-CRCLSJGQSA-N | [(2S,3S)-2,3,5-trihydroxy-4-oxopentyl] dihydrogen phosphate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O can be described by:
The molecule is a ribulose 5-phosphate. It has a role as an Escherichia coli metabolite. It derives from a L-ribulose. It is a conjugate acid of a L-ribulose 5-phosphate(2-). | |
70,680,285 | O=C(O)[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | The molecule is a glycosylgalactose consisting of beta-D-galactose substituted on O-6 with a beta-D-glucopyranuronosyl (beta-D-glucopyranosyluronic acid) group. It has a role as an epitope. | train | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O] | YOOPHLDCWPOWDX-QCICJENWSA-N | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES O=C(O)[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O can be described as:
The molecule is a glycosylgalactose consisting of beta-D-galactose substituted on O-6 with a beta-D-glucopyranuronosyl (beta-D-glucopyranosyluronic acid) group. It has a role as an ... | |
132,282,508 | C[C@@H]1O[C@@H](OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O | The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#9-CoA; major species at pH 7.3. It is a conjugate base of an oscr#9-CoA. | train | C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O | [C][C@@H1][O][C@@H1][Branch2][#Branch1][N][O][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][... | OJJVYBQJWBBERR-XKGQWQQESA-J | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES C[C@@H]1O[C@@H](OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O can be described as:
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr... | |
21,580,418 | C=C1[C@@]2(C)C[C@H]3[C@@]4(C)C(=CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O)C(C)(C)C(=O)C[C@H]4O | The molecule is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, a tertiary alcohol, a carbopolycyclic compound, a beta-diketone, a... | train | C[C@]12CC=C3[C@]([C@@H]1C[C@@]4(C(=C)[C@]2(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)([C@@H](CC(=O)C3(C)C)O)C | [C][=C][C@@][Branch1][C][C][C][C@H1][C@@][Branch1][C][C][C][=Branch2][Ring2][Ring2][=C][C][C@][Ring1][#Branch1][Branch1][C][C][C@][Ring1][=N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][=O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C... | BNDPVNXDSQOTOY-OKCDOLPESA-N | methyl (1R,2S,9R,10S,11R,13R,15S)-9,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-4-ene-1-carboxylate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES C=C1[C@@]2(C)C[C@H]3[C@@]4(C)C(=CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O)C(C)(C)C(=O)C[C@H]4O can be described as:
The molecule is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibi... | |
13,962,928 | COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O | The molecule is a beta-D-glucoside resulting from the formal condensation of the carboxy group of ferulic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a cinnamate ester, a member of phenols and an aromatic ether. It derives fro... | train | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O | [C][O][C][=C][C][Branch2][Ring1][O][/C][=C][/C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][=C][Ring2][Ring1][=Branch1][O] | JWRQVQWBNRGGPK-PMQCXRHVSA-N | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O can be described as:
The molecule is a beta-D-glucoside resulting from the formal condensation of the carboxy group of ferulic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as an antioxidant and a plan... | |
5,460,209 | C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O | The molecule is a C20-gibberellin. It has a role as a plant metabolite. It is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A19(2-). | train | C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O | [C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@][Branch1][Ring1][C][=O][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][N][C@@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O] | VNCQCPQAMDQEBY-YTJHIPEWSA-N | (1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O can be described by:
The molecule is a C20-gibberellin. It has a role as a plant metabolite. It is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A19(2-). | |
52,931,120 | CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC | The molecule is a ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It derives from an icosanoic acid. | train | CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O | [C][C][C][/C][=C][\C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C] | FNIDWIWVIDQZRV-FDPIOYFLSA-N | N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]icosanamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC can be described as:
The molecule is a ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas... | |
91,820,488 | CC/C(=C\CC/C(C)=C/C(=O)[O-])CC[C@H]1O[C@@]1(C)CC | The molecule is a polyunsaturated fatty acid anion that is the conjugate base of juvenile hormone I carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a branched-chain fatty acid anion. It is a conjugate base of a juvenile hormone I aci... | train | CC/C(=C\\CC/C(=C/C(=O)[O-])/C)/CC[C@@H]1[C@](O1)(C)CC | [C][C][/C][=Branch1][=C][=C][\C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O-1][C][C][C@H1][O][C@@][Ring1][Ring1][Branch1][C][C][C][C] | NOBXVLJGTXXXFP-JFYQMXRCSA-M | (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylnona-2,6-dienoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CC/C(=C\CC/C(C)=C/C(=O)[O-])CC[C@H]1O[C@@]1(C)CC can be described as:
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of juvenile hormone I carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyu... | |
91,828,200 | C[C@H](C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12 | The molecule is a member of the class of hopanoids that is bacteriohopane-31,32,33,34-tetrol carrying additional methyl and amino substituents at positions 3 and 35 respectively. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a tetrol and a primary amino compound. | train | C[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@H](C)C[C@H]([C@H]([C@H]([C@H](CN)O)O)O)O)C)C | [C][C@H1][Branch2][Ring1][Ring2][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][N][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Branch1][C][C]... | LXCCETYVLGBVIO-SWYNUEEWSA-N | (2S,3S,4R,5R,7R)-7-[(3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-aminooctane-2,3,4,5-tetrol | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES C[C@H](C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12 can be described by:
The molecule is a member of the class of hopanoids that is bacteriohopane-31,32,33,34-tetrol carrying additional methyl and amino... | |
46,174,039 | Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3CC[C@H](N)[C@@H](C)O3)O2)c(=O)[nH]c1=O | The molecule is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-ammonio-2,3,4,6-tetradeoxy-alpha-D-glucose(1-). | train | C[C@@H]1[C@H](CC[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N | [C][C][=C][N][Branch2][Ring2][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C][C][C@H1][Branch1][C][N][C@@H1][Branch1][C][C][O][Ring1][Branch2][O][Ring2][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][#C][=... | QBCDCCNQCPTNSU-GSZZWUTPSA-N | [(2R,5S,6R)-5-amino-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3CC[C@H](N)[C@@H](C)O3)O2)c(=O)[nH]c1=O can be described as:
The molecule is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has a role as a bacteri... | |
135,497,143 | Cc1cc(O)cc(O)c1-c1c(O)cc2oc3cc(=O)c(-c4c(C)cc(O)cc4O)c(C)c-3nc2c1C | The molecule is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying an additional hydroxy substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are bo... | train | CC1=CC(=CC(=C1C2=C(C3=C(C=C2O)OC4=CC(=O)C(=C(C4=N3)C)C5=C(C=C(C=C5C)O)O)C)O)O | [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Branch1][C][O][C][=C][O][C][=C][C][=Branch1][C][=O][C][Branch1][S][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][=C][Branch1][C][C][C][Ring1][P][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#Branch2][C] | VFUZPBURTIYOPG-UHFFFAOYSA-N | 2,8-bis(2,4-dihydroxy-6-methylphenyl)-7-hydroxy-1,9-dimethylphenoxazin-3-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of Cc1cc(O)cc(O)c1-c1c(O)cc2oc3cc(=O)c(-c4c(C)cc(O)cc4O)c(C)c-3nc2c1C can be described by:
The molecule is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying an additional hydroxy substituent at position 7 as well as two 2,4-dihydroxy-6-me... | |
35,970 | CN(C)C1CSSSC1 | The molecule is an organosulfur heterocyclic compound that is 1,2,3-trithiane in which one of the hydrogens at position 5 has been replaced by a dimethylamino group. A nicotinic acetylcholine receptor agonist, it was used (particularly as its hydrogen oxalate salt, known as thyocyclam oxalate) as a broad-spectrum insec... | train | CN(C)C1CSSSC1 | [C][N][Branch1][C][C][C][C][S][S][S][C][Ring1][=Branch1] | DNVLJEWNNDHELH-UHFFFAOYSA-N | N,N-dimethyltrithian-5-amine | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CN(C)C1CSSSC1 can be described by:
The molecule is an organosulfur heterocyclic compound that is 1,2,3-trithiane in which one of the hydrogens at position 5 has been replaced by a dimethylamino group. A nicotinic acetylcholine receptor agonist, it was used (particularly as... | |
91,861,143 | O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]2COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O | The molecule is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-D-glucopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a disaccharide derivative, an oligosaccharide sulfate and a member of sulfamic acids. | train | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O | [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][... | OHJKXVLJWUPWQG-WTJOQSAHSA-N | (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]2COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O can be described as:
The molecule is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-D-glucopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)... | |
31,226 | CC(=O)OCCCc1ccccc1 | The molecule is the acetate ester of 3-phenylpropan-1-ol. It has a role as a metabolite and a fragrance. It is a member of benzenes and an acetate ester. | train | CC(=O)OCCCC1=CC=CC=C1 | [C][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | JRJGKUTZNBZHNK-UHFFFAOYSA-N | 3-cyclohexa-2,4,6-trien-1-ylpropylacetate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CC(=O)OCCCc1ccccc1 can be described as:
The molecule is the acetate ester of 3-phenylpropan-1-ol. It has a role as a metabolite and a fragrance. It is a member of benzenes and an acetate ester. | |
126,456,490 | O=C([O-])[C@H](O)C(=O)COP(=O)([O-])[O-] | The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion, an organophosphate oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjug... | train | C(C(=O)[C@H](C(=O)[O-])O)OP(=O)([O-])[O-] | [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1] | SMTGVDDLBJESIT-GSVOUGTGSA-K | (2R)-2-hydroxy-3-oxo-4-phosphonatooxybutanoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES O=C([O-])[C@H](O)C(=O)COP(=O)([O-])[O-] can be described as:
The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic aci... | |
44,581,450 | CCCCC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CCCCC(=O)O | The molecule is an oxylipin that is the 15-hydoxy derivative of (6Z,9Z,12Z,16E,18Z)-tetracosa-6,9,12,16,18-pentaenoic acid. Isolated from soft cora Sinularia numerosa, it exhibits anti-angiogenic activity. It has a role as a metabolite and an angiogenesis modulating agent. It is an oxylipin, a secondary alcohol, a long... | train | CCCCC/C=C\\C=C\\C(C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O)O | [C][C][C][C][C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O] | WCPFNHAOKQUJEV-YQUHDJBSSA-N | (6Z,9Z,12Z,16E,18Z)-15-hydroxytetracosa-6,9,12,16,18-pentaenoicacid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCCCC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CCCCC(=O)O can be described by:
The molecule is an oxylipin that is the 15-hydoxy derivative of (6Z,9Z,12Z,16E,18Z)-tetracosa-6,9,12,16,18-pentaenoic acid. Isolated from soft cora Sinularia numerosa, it exhibits anti-angiogenic activity.... | |
50,990,923 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O | The molecule is a 1-acyl-sn-glycerol 3-phosphate having linoleyl (9Z,12Z-octadecadienoyl) as the 1-O-acyl group. It is a conjugate acid of a 1-linoleoyl-sn-glycero-3-phosphate(2-). | train | CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O | [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O] | ZQTAMPRZFOOEEP-KKFOGOCZSA-N | [(2R)-2-hydroxy-3-phosphonooxypropyl] (9Z,12Z)-octadeca-9,12-dienoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O can be described by:
The molecule is a 1-acyl-sn-glycerol 3-phosphate having linoleyl (9Z,12Z-octadecadienoyl) as the 1-O-acyl group. It is a conjugate acid of a 1-linoleoyl-sn-glycero-3-phosphate(2-). | |
13,576 | CCCCCCCC(=O)CC | The molecule is a ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group. It has a role as a food additive and a metabolite. It derives from a hydride of a decane. | train | CCCCCCCC(=O)CC | [C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C] | XJLDYKIEURAVBW-UHFFFAOYSA-N | decan-3-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCCCCCCC(=O)CC can be described by:
The molecule is a ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group. It has a role as a food additive and a metabolite. It derives from a hydride of a decane. | |
5,759 | O=C(O)c1c(Cl)ccc(Cl)c1Cl | The molecule is a chlorobenzoic acid that is benzoic acid in which the hydrogens at positions 2, 3, and 6 have been replaced by chlorines. A synthetic auxin, it is used as a post-emergence herbicide to control weeds in various cereal crops. Not approved for use within the European Union. It has a role as a synthetic au... | train | C1=CC(=C(C(=C1Cl)C(=O)O)Cl)Cl | [O][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl] | XZIDTOHMJBOSOX-UHFFFAOYSA-N | 2,3,6-trichlorocyclohexa-1,3,5-triene-1-carboxylicacid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of O=C(O)c1c(Cl)ccc(Cl)c1Cl can be described as:
The molecule is a chlorobenzoic acid that is benzoic acid in which the hydrogens at positions 2, 3, and 6 have been replaced by chlorines. A synthetic auxin, it is used as a post-emergence herbicide to control weeds in various ... | |
71,464,653 | CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O | The molecule is a tetrapeptide composed of L-alanine, L-leucine, L-threonine, and L-proline units joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-threonine and a L-proline. | train | C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)O | [C][C][Branch1][C][C][C][C@H1][Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O] | FCXAUASCMJOFEY-NDKCEZKHSA-N | (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylicacid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O can be described by:
The molecule is a tetrapeptide composed of L-alanine, L-leucine, L-threonine, and L-proline units joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-t... | |
23,259,303 | C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O | The molecule is a pentacyclic triterpenoid that is urs-12-ene carrying a carboxy substituent at position 28 as well as five hydroxy substituents at positions 2, 3, 19, 23 and 24 (the 2alpha,3beta stereoisomer). It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a pe... | train | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(CO)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O | [C][C@@H1][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][=Branch1][=C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C@@H1][Ring1][=N][C][C][C@][Ring1][P][Ring2][Ring1][=Branch1][C][C@@H1][Rin... | RIFJXBJHRYLRKR-YTOUHQNPSA-N | (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O can be described as:
The molecule is a pentacyclic triterpenoid that is urs-12-ene carrying a carboxy substituent at position 28 as well as five hydroxy subst... | |
92,136,147 | O=C(O)C(=O)C[C@H](O)[C@H](O)CS(=O)(=O)O | The molecule is a carbohydrate sulfonate that is 3-deoxy-D-erythro-hex-2-ulosonic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate acid derivative and a carbohydrate sulfonate. It is a conjugate acid of a 2-dehydro-3,6-d... | train | C([C@@H]([C@@H](CS(=O)(=O)O)O)O)C(=O)C(=O)O | [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][O] | COLOZALSGXIPJV-WVZVXSGGSA-N | (4S,5S)-4,5-dihydroxy-2-oxo-6-sulfohexanoic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES O=C(O)C(=O)C[C@H](O)[C@H](O)CS(=O)(=O)O can be described by:
The molecule is a carbohydrate sulfonate that is 3-deoxy-D-erythro-hex-2-ulosonic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate... | |
188,324 | O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O | The molecule is the 5-phospho derivative of D-arabinose. It is an intermediate in the synthesis of lipopolysaccharides. It is a conjugate acid of an aldehydo-D-arabinose 5-phosphate(2-). | train | C([C@H]([C@H]([C@@H](C=O)O)O)O)OP(=O)(O)O | [O][=C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O] | PPQRONHOSHZGFQ-WDCZJNDASA-N | [(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O can be described as:
The molecule is the 5-phospho derivative of D-arabinose. It is an intermediate in the synthesis of lipopolysaccharides. It is a conjugate acid of an aldehydo-D-arabinose 5-phosphate(2-). | |
134,692,088 | CCC/C=C/C=C/C=C/CCc1ccc(OC(=O)O)o1 | The molecule is a carbonate ester resulting from the formal condensation of the hydroxy group of 5-(undeca-3,5,7-trien-1-yl)furan-2-ol with one of the hydroxy groups of carbonic acid. A metabolite of the endophytic fungus Emericellasp. XL029. The configuration of the double bonds of the undecatrienyl group is not state... | train | CCC/C=C/C=C/C=C/CCC1=CC=C(O1)OC(=O)O | [C][C][C][/C][=C][/C][=C][/C][=C][/C][C][C][=C][C][=C][Branch1][#Branch1][O][C][=Branch1][C][=O][O][O][Ring1][=Branch2] | SAGFYRGTZFFXNC-ZAJAATJQSA-N | [5-[(3E,5E,7E)-undeca-3,5,7-trienyl]furan-2-yl]hydrogencarbonate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCC/C=C/C=C/C=C/CCc1ccc(OC(=O)O)o1 can be described as:
The molecule is a carbonate ester resulting from the formal condensation of the hydroxy group of 5-(undeca-3,5,7-trien-1-yl)furan-2-ol with one of the hydroxy groups of carbonic acid. A metabolite of the endophytic fu... | |
11,014,452 | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O | The molecule is an amino disaccharide comprised of 2-acetamido-beta-D-glucopyranose linked (1->4) to beta-D-mannopyranose. It is an amino disaccharide, a member of acetamides and a glucosamine oligosaccharide. | train | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)CO)CO)O)O | [C][C][=Branch1][C][=O][N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O] | DRHGSSXSNNHAAL-HTOUAXGPSA-N | N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O can be described as:
The molecule is an amino disaccharide comprised of 2-acetamido-beta-D-glucopyranose linked (1->4) to beta-D-mannopyranose. It is an amino disaccharide, a member of acetamides and a ... | |
11,201,309 | CC1=CC(=O)O[C@@H]1CC[C@H](C)C(=O)[C@@]1(O)C2=CC(C)(C)O[C@]2(O)[C@H](C)[C@H]2CC[C@@H](C)[C@@H]21 | The molecule is a natural product found in Leucosceptrum canum. It has a role as a metabolite, an angiogenesis inhibitor and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a sesterterpenoid, an organic heterotricyclic compound, a terpene ketone, a terpene lactone, a butenolide, a tertiary alcohol and a tertia... | train | C[C@@H]1CC[C@H]2[C@H]1[C@](C3=CC(O[C@@]3([C@@H]2C)O)(C)C)(C(=O)[C@@H](C)CC[C@@H]4C(=CC(=O)O4)C)O | [C][C][=C][C][=Branch1][C][=O][O][C@@H1][Ring1][=Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=C][C][Branch1][C][C][Branch1][C][C][O][C@][Ring1][#Branch1][Branch1][C][O][C@H1][Branch1][C][C][C@H1][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch1][Ring2][Ring1][C] | CZSWARCYWCYVPW-SHWZWCJUSA-N | (2R)-2-[(3S)-4-[(4S,4aS,5R,7aS,8R,8aR)-4,8a-dihydroxy-2,2,5,8-tetramethyl-4a,5,6,7,7a,8-hexahydrocyclopenta[f][1]benzofuran-4-yl]-3-methyl-4-oxobutyl]-3-methyl-2H-furan-5-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CC1=CC(=O)O[C@@H]1CC[C@H](C)C(=O)[C@@]1(O)C2=CC(C)(C)O[C@]2(O)[C@H](C)[C@H]2CC[C@@H](C)[C@@H]21 can be described as:
The molecule is a natural product found in Leucosceptrum canum. It has a role as a metabolite, an angiogenesis inhibitor and an EC 3.4.21.26 (prolyl oligope... | |
71,768,133 | CCCCCCCCCCCCCC[C@H](O)C(=O)[O-] | The molecule is the S-enantiomer of 2-hydroxypalmitate. It is a conjugate base of a (S)-2-hydroxyhexadecanoic acid. It is an enantiomer of a (R)-2-hydroxyhexadecanoate. | train | CCCCCCCCCCCCCC[C@@H](C(=O)[O-])O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O-1] | JGHSBPIZNUXPLA-HNNXBMFYSA-M | (2S)-2-hydroxyhexadecanoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCCCCCCCCCCCCC[C@H](O)C(=O)[O-] can be described as:
The molecule is the S-enantiomer of 2-hydroxypalmitate. It is a conjugate base of a (S)-2-hydroxyhexadecanoic acid. It is an enantiomer of a (R)-2-hydroxyhexadecanoate. | |
6,538,274 | CCCCCCCC/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O | The molecule is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-9-octadecenoic acid. It is a conjugate acid of a trans-9-octadecenoyl-CoA(4-). | train | CCCCCCCC/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O | [C][C][C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][... | XDUHQPOXLUAVEE-MBEFLBOUSA-N | S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-octadec-9-enethioate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCCCCCCC/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O can be described by:
The molecule is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with t... | |
71,141 | CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 | The molecule is a second-generation cephamycin antibiotic having [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and 2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido side-groups located respectively at positions 3 and 7beta of the cephem nucleus. A broad-spectrum bactericide, it is especially effective against Gram-negat... | train | CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSC[C@H](C(=O)O)N)OC)SC2)C(=O)O | [C][O][C@@][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@@H1][Ring1][P][Ring2][Ring1][#C] | JSDXOWVAHXDYCU-VXSYNFHWSA-N | (6R,7S)-7-[[2-[(2S)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 can be described as:
The molecule is a second-generation cephamycin antibiotic having [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and 2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido side-groups l... | |
52,940,250 | CC(/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C(=O)O | The molecule is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which two of the terminal methyl groups have been oxidised to carboxy groups. It has a role as a bacterial metabolite. It is an apo carotenoid triterpenoid, an alpha,omega-dicarboxylic acid and an olefinic compound. It is a conjugate acid of a... | train | C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C(=O)O)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)O)\\C)\\C | [C][C][Branch2][Ring1][Ring2][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][=C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][/C][C][=Branch1][C][=O][O] | YMOJEHLMENKTSQ-GVCQAPIFSA-N | (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedioic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CC(/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C(=O)O can be described as:
The molecule is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which two of the terminal methyl groups have been oxidised to carboxy groups. It has a role as a bacterial metabolite... | |
54,729,367 | CCO.C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21.O.[Cl-].[Cl-] | The molecule is the hemiethanolate hemihydrate of doxycycline hydrochloride. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adul... | train | CCO.C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)[NH+](C)C)O.C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)[NH+](C)C)O.O.[Cl-].[Cl-] | [C][C][O].[C][C@H1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][O][=C][C][=Branch1][C][=O][C@][Branch1][C][O][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@@H1][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Ring2... | UHHHTIKWXBRCLT-VDBOFHIQSA-N | [(1S,4aR,11R,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,12-pentahydroxy-11-methyl-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-dimethylazanium;ethanol;dichloride;hydrate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCO.C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21.O.[Cl-].[Cl-] can be described as:
The molecule is the hemiethanolate h... | |
5,379,096 | COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O | The molecule is a trihydroxyflavone that is flavone with hydroxy groups at positions 5, 7 and 4' and methoxy groups at positions 3' and 6. Isolated from Salvia tomentosa and Artemisia asiatica, it exhibits anti-allergic, anti-inflammatory and apoptosis inducing activties. It has a role as a metabolite, an anti-inflamma... | train | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O | [C][O][C][=C][C][Branch2][Ring1][N][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][O][Ring1][#C][=C][C][=C][Ring2][Ring1][Branch1][O] | GLAAQZFBFGEBPS-UHFFFAOYSA-N | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O can be described by:
The molecule is a trihydroxyflavone that is flavone with hydroxy groups at positions 5, 7 and 4' and methoxy groups at positions 3' and 6. Isolated from Salvia tomentosa and Artemisia asiatica, it exhibits anti-allergic, anti-i... | |
5,280,883 | CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2)OO | The molecule is a prostaglandins G. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a prostaglandin G2(1-). | train | CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)OO | [C][C][C][C][C][C@@H1][Branch2][Ring1][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][Ring1][=C][O][O][Ring1][Branch1][O][O] | SGUKUZOVHSFKPH-YNNPMVKQSA-N | (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoicacid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2)OO can be described by:
The molecule is a prostaglandins G. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a prostaglandin G2(1-). | |
27,924 | CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O | The molecule is a phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted into the corresponding acetate and myristate esters. It has a role as a protein kinase C agonist and an antineoplastic agent. It is an acet... | train | CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][C][C@@][Branch1][C][O][C@@H1][Branch2][Ring1][#Branch2][C][=C][Branch1][Ring1][C][O][C][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][C@@H1][Ring1][S][Ring1][Branch2][C@@H1][C][Branch1][C][C][Branch1][C][C][C@][Ring2... | PHEDXBVPIONUQT-RGYGYFBISA-N | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]tetradecanoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O can be described as:
The molecule is a phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (positio... | |
40,579,074 | C[C@H](CCC[C@H](C)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | The molecule is a steroid acid anion that is the conjugate base of (25S)-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25S)-cholestenoic acid. | train | C[C@H](CCC[C@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C | [C][C@H1][Branch1][=N][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C] | WVXOMPRLWLXFAP-DDMWTQRYSA-M | (2S,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of C[C@H](CCC[C@H](C)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C can be described as:
The molecule is a steroid acid anion that is the conjugate base of (25S)-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.... | |
272,833 | CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O | The molecule is a penicillin in which the substituent at position 6 of the penam ring is a 2-phenoxypropanamido group. It is a penicillin and a penicillin allergen. It is a conjugate acid of a phenethicillin(1-). | train | CC(C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC3=CC=CC=C3 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O] | NONJJLVGHLVQQM-JHXYUMNGSA-N | (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O can be described by:
The molecule is a penicillin in which the substituent at position 6 of the penam ring is a 2-phenoxypropanamido group. It is a penicillin and a penicillin allergen. It is a conjugate acid of... | |
132,862 | CN=C(N)NCCC[C@H](N)C(=O)O | The molecule is a L-arginine derivative with a N(omega)-methyl substituent. It is a member of guanidines, a non-proteinogenic L-alpha-amino acid and a L-arginine derivative. It is a conjugate acid of a N(omega)-methyl-L-argininate. It is a tautomer of a N(omega)-methyl-L-arginine zwitterion. | train | CN=C(N)NCCC[C@@H](C(=O)O)N | [C][N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O] | NTNWOCRCBQPEKQ-YFKPBYRVSA-N | (2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoicacid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CN=C(N)NCCC[C@H](N)C(=O)O can be described by:
The molecule is a L-arginine derivative with a N(omega)-methyl substituent. It is a member of guanidines, a non-proteinogenic L-alpha-amino acid and a L-arginine derivative. It is a conjugate acid of a N(omega)-methyl-L-argini... | |
6,422,843 | COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1 | The molecule is a carbamate ester that is the methyl ester of [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamic acid. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora teres. It has a role as a mitochondrial cytochrome-bc1 complex inhibi... | train | COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC | [C][O][C][=Branch1][C][=O][N][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][N] | HZRSNVGNWUDEFX-UHFFFAOYSA-N | methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1 can be described by:
The molecule is a carbamate ester that is the methyl ester of [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamic acid. A fungicide used to control major plant pathogens including Sept... | |
440,071 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C | The molecule is the steroid sulfate of taurolithocholic acid. It has a role as a human metabolite. It derives from a taurolithocholic acid. It is a conjugate acid of a taurolithocholic acid sulfate(2-). | train | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C | [C][C@H1][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C... | HSNPMXROZIQAQD-GBURMNQMSA-N | 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonicacid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C can be described as:
The molecule is the steroid sulfate of taurolithocholic acid. It has a role as a human metabolite. It derives from a taurolithocholic acid. It is a conjugate acid of a... | |
23,672,150 | CCCCCC/C=C\CCCCCCCCCCCCC#C[C@@H](OS(=O)(=O)[O-])C(=O)O.[Na+] | The molecule is an organic sodium salt which is the monosodium salt of callysponginol sulfonic acid A. It is isolated from the marine sponge Callyspongia truncata as a membrane type 1 matrix metalloproteinase (MT1-MMP) inhibitor. It has a role as a metabolite and a matrix metalloproteinase inhibitor. It contains a call... | train | CCCCCC/C=C\\CCCCCCCCCCCCC#C[C@H](C(=O)O)OS(=O)(=O)[O-].[Na+] | [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][#C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O].[Na+1] | PBGNCXUOHDYVFH-GJUDBQLJSA-M | sodium;[(Z,1R)-1-carboxytricos-16-en-2-ynyl] sulfate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCCCCC/C=C\CCCCCCCCCCCCC#C[C@@H](OS(=O)(=O)[O-])C(=O)O.[Na+] can be described as:
The molecule is an organic sodium salt which is the monosodium salt of callysponginol sulfonic acid A. It is isolated from the marine sponge Callyspongia truncata as a membrane type 1 matrix ... | |
5,368,642 | CCC(=O)/C=C/C=C/C(C)=C/C=C/C=C/c1ccccc1 | The molecule is an enone that is (4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaene in which the two methylene hydrogens at position 3 have been replaced by an oxo group. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite, a lipoxygenase inhibitor and a platelet aggreg... | train | CCC(=O)/C=C/C=C/C(=C/C=C/C=C/C1=CC=CC=C1)/C | [C][C][C][=Branch1][C][=O][/C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1] | KMNUJIARVHVQCF-SVCWYOIUSA-N | (4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaen-3-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCC(=O)/C=C/C=C/C(C)=C/C=C/C=C/c1ccccc1 can be described as:
The molecule is an enone that is (4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaene in which the two methylene hydrogens at position 3 have been replaced by an oxo group. Originally isolated from Aspergillus niger. ... | |
52,940,209 | CCCCCC(O)C(O)C/C=C\CCCCCCCC(=O)[O-] | The molecule is a monounsaturated fatty acid anion that is the conjugate base of 12,13-DiHOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a 12,13-DiHOME. | train | CCCCCC(C(C/C=C\\CCCCCCCC(=O)[O-])O)O | [C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1] | CQSLTKIXAJTQGA-FLIBITNWSA-M | (Z)-12,13-dihydroxyoctadec-9-enoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCCCCC(O)C(O)C/C=C\CCCCCCCC(=O)[O-] can be described as:
The molecule is a monounsaturated fatty acid anion that is the conjugate base of 12,13-DiHOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated ... | |
24,779,473 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C | The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as icosanoyl. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 20:0. It derives from an icosanoic acid. | train | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | UATOAILWGVYRQS-HHHXNRCGSA-N | [(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C can be described by:
The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as icosanoyl. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 20:0. It... | |
86,289,368 | CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)[O-] | The molecule is a long-chain unsaturated fatty acid anion that is the conjugate base of (13Z,16Z)-docosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a docosadienoate. It is a conjugate base of a (13Z,16... | train | CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)[O-] | [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1] | HVGRZDASOHMCSK-HZJYTTRNSA-M | (13Z,16Z)-docosa-13,16-dienoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)[O-] can be described as:
The molecule is a long-chain unsaturated fatty acid anion that is the conjugate base of (13Z,16Z)-docosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, ... | |
6,432,248 | CC[NH3+].O=[N+]([O-])[O-] | The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethylamine. First prepared in 1914, it was one of the first ionic liquids found that had a melting point below room temperature (m.p. 12℃). It has a role as a protic solvent. It is an organoammonium salt and an ioni... | train | CC[NH3+].[N+](=O)([O-])[O-] | [C][C][NH3+1].[O][=N+1][Branch1][C][O-1][O-1] | AHRQMWOXLCFNAV-UHFFFAOYSA-O | ethylazanium;nitrate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CC[NH3+].O=[N+]([O-])[O-] can be described by:
The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethylamine. First prepared in 1914, it was one of the first ionic liquids found that had a melting point below room temperature (m.p. 12℃).... | |
644,225 | C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O | The molecule is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-alanine. It is an indoleacetic acid amide conjugate and a N-acyl-L-alanine. | train | C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 | [C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O] | FBDCJLXTUCMFLF-QMMMGPOBSA-N | (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoicacid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O can be described by:
The molecule is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-alanine. It is an indoleacetic acid amide conjugate and a N-acyl-L-alanine. | |
11,966,175 | CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O | The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-oct-2-enoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA ... | train | CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O | [C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][R... | CPSDNAXXKWVYIY-NTLMCJQISA-N | S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O can be described by:
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group o... | |
70,680,358 | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C | The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. | train | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C] | XEEHNVKBTOVJMU-DRCNTAKHSA-N | N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]octadecanamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C can be described as:
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. | |
441,373 | O.O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12.[Na+].[Na+] | The molecule is an organic sodium salt that is 2,7-dibromo-4-hydroxymercurifluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resulting charge is neutralised by two sodium ions. It has a role as an antiseptic drug, a fluorochrome and a histological dye. It contains a 2,... | train | C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)Br)[O-])[Hg])Br)C(=O)[O-].O.[Na+].[Na+] | [O].[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=C][Branch1][C][Hg][C][Branch1][C][O-1][=C][Branch1][C][Br][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch2].[Na+1].[Na+1] | KQSRXDXJGUJRKE-UHFFFAOYSA-L | disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of O.O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12.[Na+].[Na+] can be described by:
The molecule is an organic sodium salt that is 2,7-dibromo-4-hydroxymercurifluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and th... | |
444,899 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O | The molecule is a long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia galeata metabolite and a mouse metabolite. It is an icosa-5,8,11,14-tetraenoic acid, an ... | train | CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O | [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O] | YZXBAPSDXZZRGB-DOFZRALJSA-N | (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoicacid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O can be described by:
The molecule is a long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia ... | |
489,941 | CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1 | The molecule is a pentacyclic triterpenoid that is olean-18-ene substituted at position 3 by an oxo group and position 28 by a carboxy group. It has a role as a metabolite, an anti-HSV-1 agent and an anti-HIV agent. It derives from a hydride of an oleanane. | train | C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O | [C][C][Branch1][C][C][C][=C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C][C][C@@][Ring2][Ring1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Rin... | UMYJVVZWBKIXQQ-QALSDZMNSA-N | (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1 can be described as:
The molecule is a pentacyclic triterpenoid that is olean-18-ene substituted at position 3 by an oxo group and position 28 by a carboxy group. It has a role as a metabolite, an ... | |
52,951,748 | O=c1c(CO)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 | The molecule is a homoflavonoid glycoside that is ophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a ... | train | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O | [O][=C][C][Branch1][Ring1][C][O][=C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][O][C][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ri... | VWMQUPAZXJVKFZ-KJBTZJKUSA-N | 5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of O=c1c(CO)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 can be described by:
The molecule is a homoflavonoid glycoside that is ophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4'... | |
129,626,805 | CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C | The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. | train | CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O | [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | UGWAFZVUHJCWOQ-SUJBQGSKSA-N | [(2R)-3-hydroxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C can be described by:
The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xenobio... | |
92,136,116 | O=C(CO)N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O | The molecule is an N-acyl-D-glucosamine phosphate in which the N-acyl group is specified as glycoloyl and the phosphate group is located at position 6. An intermediate in the N-glycolylneuraminic acid (Neu5Gc) degradation pathway | train | C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NC(=O)CO)O)O)OP(=O)(O)O | [O][=C][Branch1][Ring1][C][O][N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=C][O] | VKPOEZPMXKUZBS-ZQLGFOCFSA-N | [(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]methyl dihydrogen phosphate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES O=C(CO)N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O can be described by:
The molecule is an N-acyl-D-glucosamine phosphate in which the N-acyl group is specified as glycoloyl and the phosphate group is located at position 6. An intermediate in the N-glycolylneuraminic acid (Neu5Gc) degra... | |
71,464,592 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | The molecule is an O-acylcarnitine having (7Z,10Z,13Z,16Z)-docosatetraenoyl as the acyl substituent. It has a role as a metabolite. It derives from a carnitine. | train | CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C] | OLORTLVEDIELGC-SNPVRQPZSA-N | 3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C can be described by:
The molecule is an O-acylcarnitine having (7Z,10Z,13Z,16Z)-docosatetraenoyl as the acyl substituent. It has a role as a metabolite. It derives from a carnitine. | |
8,326 | O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 | The molecule is a cyclic dicarboxylic anhydride that is phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions. It has a role as a cross-linking reagent and an allergen. It is a cyclic dicarboxylic anhydride and a tetrachlorobenzene. It derives from a phthalic anhydride. | train | C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OC2=O | [O][=C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Ring1][=C] | AUHHYELHRWCWEZ-UHFFFAOYSA-N | 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 can be described by:
The molecule is a cyclic dicarboxylic anhydride that is phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions. It has a role as a cross-linking reagent and an allergen. It is a cyclic dicarboxylic anhydride and a tetrachlor... | |
136,242,939 | CN(C)c1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | The molecule is an organophosphate oxoanion that is the conjugate base of N(2),N(2),N(7)-trimethylguanosine 5'-phosphate. It is a conjugate base of a N(2),N(2),N(7)-trimethylguanosine 5'-phosphate. | train | CN1C=[N+](C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O | [C][N][Branch1][C][C][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][N][Branch1][C][C][C][=N+1][Ring1][=Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O] | ZKNRLOCMOKOKHW-WOUKDFQISA-M | [(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CN(C)c1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O can be described as:
The molecule is an organophosphate oxoanion that is the conjugate base of N(2),N(2),N(7)-trimethylguanosine 5'-phosphate. It is a conjugate base of a N(2),N(2),N(7)-trime... | |
67,413 | N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO | The molecule is a guanidinium salt obtained by combining propamidine with two molar equivalents of isethionic acid. Used for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis. It has a role as an antimicrobial agent and an antiseptic drug. It is a guanidinium salt and an organosulf... | train | C1=CC(=CC=C1C(=N)N)OCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O | [N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2].[O][=S][=Branch1][C][=O][Branch1][C][O][C][C][O].[O][=S][=Branch1][C][=O][Branch1][C][O][C][C][O] | WSOSYBUSMXEYDO-UHFFFAOYSA-N | 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO can be described by:
The molecule is a guanidinium salt obtained by combining propamidine with two molar equivalents of isethionic acid. Used for the treatment of minor eye or eyelid infections, such as conj... | |
441,384 | Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O | The molecule is an azaheterocycle sulfate salt that is the sulfate salt of the HIV-1 reverse transcriptase inhibitor abacavir. It derives from an abacavir. | train | C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO.C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO.OS(=O)(=O)O | [N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][N][=C][N][Branch1][N][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring2].[N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][N][=C][N][Branch1][N][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][C][Ring1... | WMHSRBZIJNQHKT-FFKFEZPRSA-N | [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;sulfuric acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O can be described as:
The molecule is an azaheterocycle sulfate salt that is the sulfate salt of the HIV-1 reverse transcriptase inhibitor abacavir. It derives from an ab... | |
24,779,042 | CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | The molecule is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z)-eicosenoyl respectively. It derives from an icosanoic acid and an (11Z)-icos-11-enoic acid. | train | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC | [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | BUESVEVOCVSHOF-CRPILRSJSA-N | [(2R)-3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C can be described by:
The molecule is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z)-eicosenoyl respectively. It derives from an icosanoic aci... | |
7,997 | CCCOC(C)=O | The molecule is an acetate ester obtained by the formal condensation of acetic acid with propanol. It has a role as a fragrance and a plant metabolite. It derives from a propan-1-ol. | train | CCCOC(=O)C | [C][C][C][O][C][Branch1][C][C][=O] | YKYONYBAUNKHLG-UHFFFAOYSA-N | propylacetate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCCOC(C)=O can be described as:
The molecule is an acetate ester obtained by the formal condensation of acetic acid with propanol. It has a role as a fragrance and a plant metabolite. It derives from a propan-1-ol. | |
18,506,589 | CCC(C)C(O)C(=O)[O-] | The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-3-methylpentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain fatty acid anion, a 2-hydroxy fatty acid anion and a short-chain fatty acid. It is a conjugate base of a 2-hydroxy-... | train | CCC(C)C(C(=O)[O-])O | [C][C][C][Branch1][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1] | RILPIWOPNGRASR-UHFFFAOYSA-M | 2-hydroxy-3-methylpentanoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CCC(C)C(O)C(=O)[O-] can be described by:
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-3-methylpentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain fatty acid anion, a 2-hydroxy fatty acid anio... | |
12,854,713 | CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | The molecule is a 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has R configuration at positions 2 and 4. It is an enantiomer of a (2S,4S)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]metho... | train | CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@@H1][C][O][C@][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P] | XMAYWYJOQHXEEK-BVAGGSTKSA-N | 1-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 can be described by:
The molecule is a 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has R configuration at positions 2 and 4. It... | |
134,692,076 | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(N)=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC | The molecule is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been converted into a carboxamide. It is a sialotriaosylceramide and a dicarboxylic acid diamide. It derives from a ganglioside GM2 (18:0). | train | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)N)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O | [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][=N][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][... | MQHHBGQOSALIJV-HDBOBKCLSA-N | (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-tri... | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} can be described {#by|as!}:
{description#} | The molecule with the SMILES representation of CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(N)=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC can be described by:
T... |
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