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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
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patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C18H21NO4S/c1-18(2,3)23-17(21)19-15-10-14(22-4)6-5-12(15)9-16(20)13-7-8-24-11-13/h5-8,10-11H,9H2,1-4H3,(H,19,21)
AQEIJDWTNAOFCZ-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC1=C(C=CC(=C1)OC)CC(=O)C2=CSC=C2
C18H21NO4S
CC(C)(C)OC(=O)NC1=C(C=CC(=C1)OC)CC(=O)C2=CSC=C2
tert-butyl N-[5-methoxy-2-(2-oxo-2-thiophen-3-ylethyl)phenyl]carbamate
tert-butyl N-{5-methoxy-2-[2-oxo-2-(thiophen-3-yl)ethyl]phenyl}carbamate
null
{"cn":1,"ep":3,"ca":1,"us":2}
null
InChI=1S/C18H17F4N3O2S/c19-16-10-15(7-6-14(16)12-23)24-8-9-25-28(26,27)17(11-18(20,21)22)13-4-2-1-3-5-13/h1-7,10,17,24-25H,8-9,11H2
AQEINPCBGWNNLB-UHFFFAOYSA-N
FC1=C(C=CC(NCCN[S](=O)(=O)C(CC(F)(F)F)C2=CC=CC=C2)=C1)C#N
C18H17F4N3O2S
null
null
N-{2-[(4-cyano-3-fluorophenyl)amino]ethyl}-3,3,3-trifluoro-1-phenylpropane-1-sulfonamide
null
null
null
InChI=1S/C15H19FN4O2S/c1-4-22-11-8-6-5-7-10(11)9-20(19(2)3)15(21)13-12(16)14(17)18-23-13/h5-8H,4,9H2,1-3H3,(H2,17,18)
AQEIPOYVVPJDLZ-UHFFFAOYSA-N
CCOC1=C(CN(N(C)C)C(=O)C2=C(F)C(N)=NS2)C=CC=C1
C15H19FN4O2S
null
null
3-amino-N-[(2-ethoxyphenyl)methyl]-4-fluoro-N',N'-dimethyl-1,2-thiazole-5-carbohydrazide
null
null
null
InChI=1S/C24H25ClN4O2/c1-15-7-6-10-28-21(15)29(14-16-12-26-27(5)13-16)23(31)20(22(28)30)18-9-8-17(11-19(18)25)24(2,3)4/h6-13H,14H2,1-5H3
AQEOLEXEBPFFSW-UHFFFAOYSA-N
CN1C=C(C[N+]2=C3N(C=CC=C3C)C(=O)[C-](C2=O)C2=C(Cl)C=C(C=C2)C(C)(C)C)C=N1
C24H25ClN4O2
null
null
3-(4-tert-butyl-2-chlorophenyl)-9-methyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C17H14Cl4N2O2S/c1-11(10-26-17-22-4-2-5-23-17)9-25-16-13(18)7-12(8-14(16)19)24-6-3-15(20)21/h2-5,7-8H,1,6,9-10H2
AQEQCXDDILWHOU-UHFFFAOYSA-N
ClC(Cl)=CCOC1=CC(Cl)=C(OCC(=C)CSC2=NC=CC=N2)C(Cl)=C1
C17H14Cl4N2O2S
null
null
2-{[2-({2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}methyl)prop-2-en-1-yl]sulfanyl}pyrimidine
null
null
null
InChI=1S/C19H17N5O/c1-2-23-12-15(21-22-23)13-24-18(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19(24)25/h3-12H,2,13H2,1H3
AQESAGRJOIVJPE-UHFFFAOYSA-N
CCN1C=C(CN2C(=O)C3=CC=CC=C3N=C2C2=CC=CC=C2)N=N1
C19H17N5O
null
null
3-[(1-ethyl-1H-1,2,3-triazol-4-yl)methyl]-2-phenyl-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C16H12F2N2OS/c1-9(14-15-20(5-6-22-15)10(2)19-14)16(8-21-16)12-4-3-11(17)7-13(12)18/h3-7H,1,8H2,2H3
AQEWACHDNRZJKP-UHFFFAOYSA-N
CC1=NC(C(=C)C2(CO2)C2=C(F)C=C(F)C=C2)=C2SC=CN12
C16H12F2N2OS
null
null
7-{1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethenyl}-5-methylimidazo[4,3-b][1,3]thiazole
null
null
null
InChI=1S/C38H20F4N8/c39-30-28(23(21-43)22-44)31(40)33(42)29(32(30)41)35-45-34-36(46-35)47-38(50(26-17-9-3-10-18-26)27-19-11-4-12-20-27)48-37(34)49(24-13-5-1-6-14-24)25-15-7-2-8-16-25/h1-20H
AQFABMWGKYXUME-UHFFFAOYSA-N
FC1=C(F)C(=C2N=C3N=C(N=C(N(C4=CC=CC=C4)C4=CC=CC=C4)C3=N2)N(C2=CC=CC=C2)C2=CC=CC=C2)C(F)=C(F)C1=C(C#N)C#N
C38H20F4N8
FC1=C(F)C(=C2N=C3N=C(N=C(N(C4=CC=CC=C4)C4=CC=CC=C4)C3=N2)N(C2=CC=CC=C2)C2=CC=CC=C2)C(F)=C(F)C1=C(C#N)C#N
null
2-{4-[2,6-bis(diphenylamino)-8H-purin-8-ylidene]-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene}propanedinitrile
null
null
null
InChI=1S/C18H24N10O3/c1-11(2)27-16(20-22-23-27)13(4)19-21-17(30-6)31-10-14-12(3)8-7-9-15(14)28-18(29)26(5)24-25-28/h7-9,11H,10H2,1-6H3
AQFIHPPWYWVAKK-UHFFFAOYSA-N
COC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C)C1=NN=NN1C(C)C
C18H24N10O3
null
null
1-(2-{[methoxy(2-{1-[1-(propan-2-yl)-1H-1,2,3,4-tetrazol-5-yl]ethylidene}hydrazin-1-ylidene)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H29ClFNS2/c1-3-24(19-7-5-4-6-8-19)30-25(28-20-11-14-22(26)23(27)17-20)15-16-29-21-12-9-18(2)10-13-21/h9-17,19,24H,3-8H2,1-2H3/b16-15+,28-25?
AQFLQVMYQPROIO-BCILRRKQSA-N
CCC(SC(\C=C\SC1=CC=C(C)C=C1)=NC1=CC(F)=C(Cl)C=C1)C1CCCCC1
C25H29ClFNS2
null
null
(2E)-N-(4-chloro-3-fluorophenyl)-1-[(1-cyclohexylpropyl)sulfanyl]-3-[(4-methylphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C11H19N2O2PS/c1-4-12-16(17,13-5-2)15-11-8-6-10(14-3)7-9-11/h6-9H,4-5H2,1-3H3,(H2,12,13,17)
AQFMTAIREPXORK-UHFFFAOYSA-N
CCN[P](=S)(NCC)OC1=CC=C(OC)C=C1
C11H19N2O2PS
null
null
ethyl[(ethylamino)(4-methoxyphenoxy)sulfanylidene-λ⁵-phosphanyl]amine
null
null
null
InChI=1S/C22H20ClFN2O/c23-19-4-8-22-17(10-19)3-7-21(27-22)14-26-12-15-9-18(13-25-11-15)16-1-5-20(24)6-2-16/h1-2,4-6,8-11,13,21,26H,3,7,12,14H2
AQFNLUVTUWECHX-UHFFFAOYSA-N
C1CC2=C(C=CC(=C2)Cl)OC1CNCC3=CC(=CN=C3)C4=CC=C(C=C4)F
C22H20ClFN2O
C1CC2=C(C=CC(=C2)Cl)OC1CNCC3=CC(=CN=C3)C4=CC=C(C=C4)F
1-(6-chloro-3,4-dihydro-2H-chromen-2-yl)-N-[[5-(4-fluorophenyl)pyridin-3-yl]methyl]methanamine
[(6-chloro-3,4-dihydro-2H-1-benzopyran-2-yl)methyl]({[5-(4-fluorophenyl)pyridin-3-yl]methyl})amine
{"alternativeParents":["CHEMONTID:0003410","CHEMONTID:0001100","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"...
{"ep":2}
null
InChI=1S/C19H30O3/c1-16(2)8-5-9-17(3)13(16)7-11-19-12-21-15(20)18(4,22-19)10-6-14(17)19/h13-14H,5-12H2,1-4H3
AQFODHAAEFLVDR-UHFFFAOYSA-N
CC1(C)CCCC2(C)C1CCC13COC(=O)C(C)(CCC21)O3
C19H30O3
null
null
5,5,9,13-tetramethyl-15,17-dioxatetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-one
null
null
null
InChI=1S/C18H18Cl3F2N3O2/c1-8(10-6-11(10)15-13(20)4-9(19)5-14(15)21)26(28-3)18(27)12-7-25(2)24-16(12)17(22)23/h4-5,7-8,10-11,17H,6H2,1-3H3
AQFPOXSDPCJSGW-UHFFFAOYSA-N
CC(C1CC1C2=C(C=C(C=C2Cl)Cl)Cl)N(C(=O)C3=CN(N=C3C(F)F)C)OC
C18H18Cl3F2N3O2
CC(C1CC1C2=C(C=C(C=C2Cl)Cl)Cl)N(C(=O)C3=CN(N=C3C(F)F)C)OC
3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-[2-(2,4,6-trichlorophenyl)cyclopropyl]ethyl]pyrazole-4-carboxamide
3-(difluoromethyl)-N-methoxy-1-methyl-N-{1-[2-(2,4,6-trichlorophenyl)cyclopropyl]ethyl}-1H-pyrazole-4-carboxamide
{"intermediateNodes":["CHEMONTID:0002350"],"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000265","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001...
{"wo":1,"ep":1,"us":2}
null
InChI=1S/C23H24ClF4N3O6S/c1-11(2)20(21(34)36-6-5-19(33)37-10-12-3-4-12)38-16-8-15(14(25)7-13(16)24)30-18(32)9-17(23(26,27)28)31(29)22(30)35/h7-9,11-12,20H,3-6,10,29H2,1-2H3
AQFSYUYIRNVNBL-UHFFFAOYSA-N
CC(C)C(SC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(N)C1=O)C(F)(F)F)C(=O)OCCC(=O)OCC1CC1
C23H24ClF4N3O6S
null
null
3-(cyclopropylmethoxy)-3-oxopropyl 2-({5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorophenyl}sulfanyl)-3-methylbutanoate
null
null
null
InChI=1S/C23H22N6O3/c1-15-6-5-7-18(29-23(30)28(2)26-27-29)17(15)14-31-21-12-11-19(22(25-21)16-9-10-16)32-20-8-3-4-13-24-20/h3-8,11-13,16H,9-10,14H2,1-2H3
AQFTULUAKXZBKW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(C3CC3)=C(OC3=CC=CC=N3)C=C2)C(C)=CC=C1
C23H22N6O3
null
null
1-[2-({[6-cyclopropyl-5-(pyridin-2-yloxy)pyridin-2-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H12FNO/c16-14-8-6-12(7-9-14)10-11-17-15(18)13-4-2-1-3-5-13/h1-11H,(H,17,18)
AQFUZNFJQWJLOH-UHFFFAOYSA-N
C1=CC=C(C=C1)C(=O)NC=CC2=CC=C(C=C2)F
C15H12FNO
C1=CC=C(C=C1)C(=O)NC=CC2=CC=C(C=C2)F
N-[2-(4-fluorophenyl)ethenyl]benzamide
N-[2-(4-fluorophenyl)ethenyl]benzamide
null
null
null
InChI=1S/C27H34F2N4O2/c28-27(29,13-2-1-6-21-11-10-19-5-3-15-31-25(19)32-21)20-12-16-33(17-20)24(26(34)35)22-7-4-14-30-23(22)18-8-9-18/h4,7,10-11,14,18,20,24H,1-3,5-6,8-9,12-13,15-17H2,(H,31,32)(H,34,35)/t20-,24+/m1/s1
AQFYGUPJYQXLRE-YKSBVNFPSA-N
C1CC2=C(NC1)N=C(C=C2)CCCCC([C@@H]3CCN(C3)[C@@H](C4=C(N=CC=C4)C5CC5)C(=O)O)(F)F
C27H34F2N4O2
C1CC2=C(NC1)N=C(C=C2)CCCCC(C3CCN(C3)C(C4=C(N=CC=C4)C5CC5)C(=O)O)(F)F
(2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
(2S)-2-(2-cyclopropylpyridin-3-yl)-2-[(3R)-3-[1,1-difluoro-5-(1,5,6,7-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
null
null
null
InChI=1S/C30H26N4O5S/c1-39-25-18-33-27(21-8-10-22(11-9-21)40(2,37)38)28-26(25)24(17-32-28)29(35)30(36)34-14-12-20(13-15-34)23(16-31)19-6-4-3-5-7-19/h3-11,17-18,32H,12-15H2,1-2H3
AQFZABRHRFMJAF-UHFFFAOYSA-N
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=C4)CC3)C5=CC=C(C=C5)S(=O)(=O)C
C30H26N4O5S
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=C4)CC3)C5=CC=C(C=C5)S(=O)(=O)C
2-[1-[2-[4-methoxy-7-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
2-(1-{2-[7-(4-methanesulfonylphenyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl}piperidin-4-ylidene)-2-phenylacetonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000213","CHEMONTID:0000335","CHEMONTID:0004233","CHEMONTID:0003670","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000...
{"ep":1,"us":3}
null
InChI=1S/C14H18N2O3S2/c1-3-4-13(17)10(2)9-21-14(20)15-11-5-7-12(8-6-11)16(18)19/h5-8,10H,3-4,9H2,1-2H3,(H,15,20)
AQFZPUDROQAOQG-UHFFFAOYSA-N
CCCC(=O)C(C)CSC(=S)NC1=CC=C(C=C1)[N](=O)=O
C14H18N2O3S2
null
null
2-methyl-1-{[(4-nitrophenyl)carbamothioyl]sulfanyl}hexan-3-one
null
null
null
InChI=1S/C27H26ClF3N2O6/c1-2-37-14-11-21(34)39-24-20-15-32(26(36)38-16-17-7-4-3-5-8-17)12-13-33(20)25(35)23(24)22-18(27(29,30)31)9-6-10-19(22)28/h3-10,20H,2,11-16H2,1H3
AQGBXOWNZYKZMQ-UHFFFAOYSA-N
CCOCCC(=O)OC1=C(C(=O)N2CCN(CC12)C(=O)OCC1=CC=CC=C1)C1=C(C=CC=C1Cl)C(F)(F)F
C27H26ClF3N2O6
null
null
benzyl 7-[2-chloro-6-(trifluoromethyl)phenyl]-8-[(3-ethoxypropanoyl)oxy]-6-oxo-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxylate
null
null
null
InChI=1S/C10H19ClO/c1-2-3-6-10(9-12)7-4-5-8-11/h9-10H,2-8H2,1H3
AQGIJHOBDQUFJM-UHFFFAOYSA-N
CCCCC(CCCCCl)C=O
C10H19ClO
CCCCC(CCCCCl)C=O
2-butyl-6-chlorohexanal
2-butyl-6-chlorohexanal
{"alternativeParents":["CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001026","CHEMONTID:0000124"],"directParent":"CHEMONTID:0001516","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","substituents":["Organic oxygen compound","Organic oxide","Hydrocarbon deriva...
null
null
InChI=1S/C34H47NO4/c1-20-9-12-31-34(3,38)27-11-10-23-24(26(27)19-35(31)18-20)16-28-25(23)17-30(36)29-15-22(13-14-33(28,29)2)39-32(37)21-7-5-4-6-8-21/h4-8,20,22-29,31,38H,9-19H2,1-3H3/t20-,22-,23+,24+,25-,26-,27+,28-,29+,31-,33+,34-/m0/s1
AQGKXMYBXMXQKH-GGHXANPISA-N
C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)OC(=O)C7=CC=CC=C7)C)(C)O
C34H47NO4
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)OC(=O)C7=CC=CC=C7)C)(C)O
[(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] benzoate
(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosan-20-yl benzoate
null
null
null
InChI=1S/C25H23N7O4S/c1-35-22-10-19-21(11-23(22)36-2)31-25(30-17-6-5-16-13-27-14-29-20(16)9-17)32-24(19)28-12-15-3-7-18(8-4-15)37(26,33)34/h3-11,13-14H,12H2,1-2H3,(H2,26,33,34)(H2,28,30,31,32)
AQGQOKYSBMSSLN-UHFFFAOYSA-N
COC1=CC2=C(C=C1OC)C(NCC1=CC=C(C=C1)[S](N)(=O)=O)=NC(NC1=CC3=C(C=C1)C=NC=N3)=N2
C25H23N7O4S
COC1=C(C=C2C(=C1)C(=NC(=N2)NC3=CC4=NC=NC=C4C=C3)NCC5=CC=C(C=C5)S(=O)(=O)N)OC
4-[[[6,7-dimethoxy-2-(quinazolin-7-ylamino)quinazolin-4-yl]amino]methyl]benzenesulfonamide
4-[({6,7-dimethoxy-2-[(quinazolin-7-yl)amino]quinazolin-4-yl}amino)methyl]benzene-1-sulfonamide
{"intermediateNodes":["CHEMONTID:0000485"],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0002673","CHEMONTID:0000138","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004...
{"jp":1,"us":2}
null
InChI=1S/C24H27F4N5O3S/c1-32(15-8-4-2-5-9-15)37-21-17(24(26,27)28)11-10-16(20(21)25)22(35)29-23-31-30-18(36-23)14-19(34)33-12-6-3-7-13-33/h2,4,10-11,15H,3,5-9,12-14H2,1H3,(H,29,31,35)
AQGQSPZFMXWZEI-UHFFFAOYSA-N
CN(SC1=C(C=CC(C(=O)NC2=NN=C(CC(=O)N3CCCCC3)O2)=C1F)C(F)(F)F)C1CCC=CC1
C24H27F4N5O3S
null
null
3-{[(cyclohex-3-en-1-yl)(methyl)amino]sulfanyl}-2-fluoro-N-{5-[2-oxo-2-(piperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl}-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C39H53NO11/c1-38(2,3)51-37(41)40-20-21-44-22-23-45-24-25-49-39(42)35(48-28-32-18-12-7-13-19-32)34(50-36(39)43-4)33(47-27-31-16-10-6-11-17-31)29-46-26-30-14-8-5-9-15-30/h5-19,33-36,42H,20-29H2,1-4H3,(H,40,41)/t33-,34-,35+,36-,39+/m1/s1
AQGSFPOTVOLDCN-JUVZPEBASA-N
[H][C@@]1(O[C@@H](OC)[C@@](O)(OCCOCCOCCNC(=O)OC(C)(C)C)[C@H]1OCC1=CC=CC=C1)[C@@H](COCC1=CC=CC=C1)OCC1=CC=CC=C1
C39H53NO11
null
null
tert-butyl N-{2-[2-(2-{[(2R,3S,4S,5R)-4-(benzyloxy)-5-[(1R)-1,2-bis(benzyloxy)ethyl]-3-hydroxy-2-methoxyoxolan-3-yl]oxy}ethoxy)ethoxy]ethyl}carbamate
null
null
null
InChI=1S/C34H41N5O5S/c1-38(24-26-8-4-2-5-9-26)34(35)28-14-12-27(13-15-28)32-22-30(44-37-32)20-25-16-18-39(19-17-25)29(21-33(40)41)23-36-45(42,43)31-10-6-3-7-11-31/h2-15,25,29-30,35-36H,16-24H2,1H3,(H,40,41)
AQGSHLZJNVHLNZ-UHFFFAOYSA-N
CN(CC1=CC=CC=C1)C(=N)C1=CC=C(C=C1)C1=NOC(CC2CCN(CC2)C(CN[S](=O)(=O)C2=CC=CC=C2)CC(O)=O)C1
C34H41N5O5S
CN(CC1=CC=CC=C1)C(=N)C1=CC=C(C=C1)C1=NOC(CC2CCN(CC2)C(CNS(=O)(=O)C2=CC=CC=C2)CC(O)=O)C1
null
4-benzenesulfonamido-3-[4-({3-[4-(N-benzyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)piperidin-1-yl]butanoic acid
null
null
null
InChI=1S/C56H85N15O19S2/c1-26(61-52(86)42(28(3)75)70-51(85)40-13-9-19-71(40)54(88)41(57)27(2)74)44(78)67-38(24-91)50(84)68-39(25-92)49(83)64-34(20-30-10-6-5-7-11-30)45(79)65-36(22-72)48(82)63-35(21-31-14-16-32(77)17-15-31)46(80)69-43(29(4)76)53(87)66-37(23-73)47(81)62-33(55(89)90)12-8-18-60-56(58)59/h5-7,10-11,14-17,26...
AQGWSQJJIUZDFK-KMYDGDMESA-N
C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C56H85N15O19S2
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]propanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxyb...
null
null
null
InChI=1S/C25H24BrN3.2Cl.Co/c1-15(2)21-12-19(26)13-22(16(3)4)25(21)28-14-20-10-9-18-8-7-17-6-5-11-27-23(17)24(18)29-20;;;/h5-16H,1-4H3;;;/q;2*-1;+2
AQGYAQUJIALCIY-UHFFFAOYSA-N
CC(C)C1=CC(Br)=CC(C(C)C)=C1[N]1=CC2=CC=C3C=CC4=C5C3=[N]2[Co++]1([Cl-])([Cl-])[N]5=CC=C4 |c:6,11,20,22,25,33,35,t:3,14,16,18,(9.25,6.27,;10.42,5.59,;11.6,6.27,;10.42,4.24,;11.7,3.5,;11.7,2.03,;12.87,1.35,;10.42,1.3,;9.15,2.03,;7.98,1.35,;6.81,2.03,;7.98,,;9.15,3.5,;7.98,4.18,;7.98,5.73,;6.65,6.51,;6.65,8.06,;5.32,8.83,;...
C25H24BrCl2CoN3
null
null
null
null
null
null
InChI=1S/C9H22NO4P.C6H3N3O7/c1-7(2)13-15(12,14-8(3)4)9(5,11)6-10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8,11H,6,10H2,1-5H3;1-2,10H
AQHDAFKWGYUYFY-UHFFFAOYSA-N
CC(C)O[P](=O)(OC(C)C)C(C)(O)CN.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O
C15H25N4O11P
null
null
2,4,6-trinitrophenol; bis(propan-2-yl) (1-amino-2-hydroxypropan-2-yl)phosphonate
null
null
null
InChI=1S/C24H34N2O3S/c1-16(2)20-14-21(17(3)4)24(22(15-20)18(5)6)30(28,29)26-25-23(27)13-12-19-10-8-7-9-11-19/h7-11,14-18,26H,12-13H2,1-6H3,(H,25,27)
AQHDWAYTROHZRP-UHFFFAOYSA-N
CC(C)C1=CC(C(C)C)=C(C(=C1)C(C)C)[S](=O)(=O)NNC(=O)CCC1=CC=CC=C1
C24H34N2O3S
CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)NNC(=O)CCC2=CC=CC=C2)C(C)C
3-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpropanehydrazide
3-phenyl-N'-[2,4,6-tris(propan-2-yl)benzenesulfonyl]propanehydrazide
{"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0000355","CHEMONTID:0004233","CHEMONTID:0002959","CHEMONTID:0003138","CHEMONTID:0000265","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000031","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C25H27F5N6O3/c1-3-19(17-7-5-4-6-8-17)33(2)22(38)18-16-39-23(31-18)35-13-11-34(12-14-35)21(37)15-36-10-9-20(32-36)24(26,27)25(28,29)30/h4-10,16,19H,3,11-15H2,1-2H3/t19-/m1/s1
AQHFEJDBLGHFND-LJQANCHMSA-N
CC[C@@H](N(C)C(=O)C1=COC(=N1)N1CCN(CC1)C(=O)CN1C=CC(=N1)C(F)(F)C(F)(F)F)C1=CC=CC=C1
C25H27F5N6O3
CCC(N(C)C(=O)C1=COC(=N1)N1CCN(CC1)C(=O)CN1C=CC(=N1)C(F)(F)C(F)(F)F)C1=CC=CC=C1
null
N-methyl-2-(4-{2-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-1-yl]acetyl}piperazin-1-yl)-N-[(1R)-1-phenylpropyl]-1,3-oxazole-4-carboxamide
null
null
null
InChI=1S/C20H21FN6O2/c21-19-7-16(5-6-18(19)14-3-1-13(8-22)2-4-14)27-12-17(29-20(27)28)11-26-10-15(9-23)24-25-26/h1-7,10,17H,8-9,11-12,22-23H2/t17-/m0/s1
AQHGFQXYTHVDHZ-KRWDZBQOSA-N
C1[C@@H](OC(=O)N1C2=CC(=C(C=C2)C3=CC=C(C=C3)CN)F)CN4C=C(N=N4)CN
C20H21FN6O2
C1C(OC(=O)N1C2=CC(=C(C=C2)C3=CC=C(C=C3)CN)F)CN4C=C(N=N4)CN
(5R)-3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
(5R)-5-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-3-[4'-(aminomethyl)-2-fluoro-[1,1'-biphenyl]-4-yl]-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C19H17F3N4O3/c1-2-11-8-15(27)26(16(11)29-17(28)12-6-7-12)18-23-10-25(24-18)14-5-3-4-13(9-14)19(20,21)22/h3-5,8-10,12,16H,2,6-7H2,1H3
AQHIBRUTDVCBHR-UHFFFAOYSA-N
CCC1=CC(=O)N(C1OC(=O)C1CC1)C1=NN(C=N1)C1=CC(=CC=C1)C(F)(F)F
C19H17F3N4O3
null
null
3-ethyl-5-oxo-1-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl}-2,5-dihydro-1H-pyrrol-2-yl cyclopropanecarboxylate
null
null
null
InChI=1S/C12H9N3O6/c16-10(13-14-12(17)9-2-1-7-20-9)5-3-8-4-6-11(21-8)15(18)19/h1-7H,(H,13,16)(H,14,17)/b5-3+
AQHJFLPPIXCDQY-HWKANZROSA-N
O=C(NNC(=O)C1=CC=CO1)\C=C\C1=CC=C(O1)[N](=O)=O
C12H9N3O6
C1=COC(=C1)C(=O)NNC(=O)C=CC2=CC=C(O2)[N+](=O)[O-]
N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]furan-2-carbohydrazide
(2E)-N'-[(E)-furan-2-carbonyl]-3-(5-nitrofuran-2-yl)prop-2-enehydrazide
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0004758","CHEMONTID:0004144","CHEMONTID:0001165","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0001508","CHEMONTID:0000278","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000194","...
null
null
InChI=1S/C19H16BrF6N5O2/c1-9(29-17(33)15-16(19(24,25)26)28-5-4-27-15)6-10-2-3-12(11(20)7-10)31-13(18(21,22)23)8-14(32)30-31/h2-5,7,9,13H,6,8H2,1H3,(H,29,33)(H,30,32)
AQHLAWZKTAMUMR-UHFFFAOYSA-N
CC(CC1=CC(Br)=C(C=C1)N1NC(=O)CC1C(F)(F)F)NC(=O)C1=NC=CN=C1C(F)(F)F
C19H16BrF6N5O2
null
null
N-(1-{3-bromo-4-[3-oxo-5-(trifluoromethyl)pyrazolidin-1-yl]phenyl}propan-2-yl)-3-(trifluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C58H39N3/c1-4-16-44(17-5-1)59(47-30-28-42-26-24-40-14-10-12-22-51(40)53(42)36-47)49-32-34-57-55(38-49)56-39-50(33-35-58(56)61(57)46-20-8-3-9-21-46)60(45-18-6-2-7-19-45)48-31-29-43-27-25-41-15-11-13-23-52(41)54(43)37-48/h1-39H
AQHNBLZZSRBLGB-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC2=C3C=CC=CC3=CC=C2C=C1)C1=CC=C2N(C3=CC=C(C=C3C2=C1)N(C1=CC=CC=C1)C1=CC2=C3C=CC=CC3=CC=C2C=C1)C1=CC=CC=C1
C58H39N3
C1=CC=C(C=C1)N(C1=CC2=C3C=CC=CC3=CC=C2C=C1)C1=CC=C2N(C3=CC=C(C=C3C2=C1)N(C1=CC=CC=C1)C1=CC2=C3C=CC=CC3=CC=C2C=C1)C1=CC=CC=C1
null
N3,N6-bis(phenanthren-3-yl)-N3,N6,9-triphenyl-9H-carbazole-3,6-diamine
null
null
null
InChI=1S/C31H30FN3O3/c1-19(17-29(36)37)9-15-27-30(21-10-13-23(32)14-11-21)34-26-16-12-22(18-28(26)33-27)31(38)35-25-8-4-6-20-5-2-3-7-24(20)25/h2-3,5,7,10-14,16,18-19,25H,4,6,8-9,15,17H2,1H3,(H,35,38)(H,36,37)/t19?,25-/m1/s1
AQHNYROOEPZBCW-OPEAARRCSA-N
CC(CCC1=NC2=C(C=CC(=C2)C(=O)N[C@@H]3CCCC4=CC=CC=C34)N=C1C5=CC=C(C=C5)F)CC(=O)O
C31H30FN3O3
CC(CCC1=NC2=C(C=CC(=C2)C(=O)NC3CCCC4=CC=CC=C34)N=C1C5=CC=C(C=C5)F)CC(=O)O
5-[3-(4-fluorophenyl)-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]quinoxalin-2-yl]-3-methylpentanoic acid
5-[3-(4-fluorophenyl)-7-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}quinoxalin-2-yl]-3-methylpentanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000048","CHEMONTID:0003086","CHEMONTID:0001100","CHEMONTID:0000483","CHEMONTID:0001989","CHEMONTID:0003544","CHEMONTID:0001031","CHEMONTID:0000067","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:000...
{"us":2}
null
InChI=1S/C23H18ClF3N4OS/c1-12-5-4-6-20(31-23(32)30(3)28-29-31)16(12)11-33-21-7-13(2)15(10-17(21)25)22-18(26)8-14(24)9-19(22)27/h4-10H,11H2,1-3H3
AQHQMUCQDZDIFG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(F)C=C(C(C)=C2)C2=C(F)C=C(Cl)C=C2F)C(C)=CC=C1
C23H18ClF3N4OS
null
null
1-{2-[({4'-chloro-2',5,6'-trifluoro-2-methyl-[1,1'-biphenyl]-4-yl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H25Cl2N5O5S.CH2O2/c1-13-4-5-14(10-17(13)33(31,32)26-7-3-6-25(2)8-9-26)24-19(29)16(12-28)27-20(30)18(22)15(21)11-23-27;2-1-3/h4-5,10-11,16,28H,3,6-9,12H2,1-2H3,(H,24,29);1H,(H,2,3)
AQHVKCFMHFTFCY-UHFFFAOYSA-N
OC=O.CN1CCCN(CC1)[S](=O)(=O)C1=CC(NC(=O)C(CO)N2N=CC(Cl)=C(Cl)C2=O)=CC=C1C
C21H27Cl2N5O7S
null
null
2-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)-3-hydroxy-N-{4-methyl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl}propanamide; formic acid
null
null
null
InChI=1S/C31H20ClFN4O2/c32-20-13-16-24-23(17-20)31(30(39)34-24)25(18-7-3-1-4-8-18)27(19-11-14-21(33)15-12-19)35-28-26(31)29(38)37(36-28)22-9-5-2-6-10-22/h1-17,35-36H,(H,34,39)
AQHYUPCYXNBNMZ-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=C(C2=CC=CC=C2)C2(C(=O)NC3=CC=C(Cl)C=C23)C2=C(NN(C2=O)C2=CC=CC=C2)N1
C31H20ClFN4O2
FC1=CC=C(C=C1)C1=C(C2=CC=CC=C2)C2(C(=O)NC3=CC=C(Cl)C=C23)C2=C(NN(C2=O)C2=CC=CC=C2)N1
null
5-chloro-6'-(4-fluorophenyl)-2',5'-diphenyl-1,1',2,2',3',7'-hexahydrospiro[indole-3,4'-pyrazolo[3,4-b]pyridine]-2,3'-dione
null
null
null
InChI=1S/C24H23F5N6O2S/c1-5-15-11-16(34-14(3)13(2)30-21(34)24(27,28)29)9-10-19(15)37-12-17-18(35-23(36)33(4)31-32-35)7-6-8-20(17)38-22(25)26/h6-11,22H,5,12H2,1-4H3
AQIABMCHVCSFSM-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=CC(=C1)N1C(C)=C(C)N=C1C(F)(F)F
C24H23F5N6O2S
null
null
1-{3-[(difluoromethyl)sulfanyl]-2-({4-[4,5-dimethyl-2-(trifluoromethyl)-1H-imidazol-1-yl]-2-ethylphenoxy}methyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H19Cl2F2N5O2S/c1-3-21-28-18(11-35-21)13-7-17(25)20(8-16(13)24)34-10-14-12(15-9-23(15,26)27)5-4-6-19(14)32-22(33)31(2)29-30-32/h4-8,11,15H,3,9-10H2,1-2H3
AQIGAOGMGJRKAC-UHFFFAOYSA-N
CCC1=NC(=CS1)C1=CC(Cl)=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=C1Cl
C23H19Cl2F2N5O2S
null
null
1-(2-{[2,5-dichloro-4-(2-ethyl-1,3-thiazol-4-yl)phenoxy]methyl}-3-(2,2-difluorocyclopropyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H25N3O3/c1-7-25-19(23)18(12-24-6)21(5)16-9-8-10-17(11-16)22-15(4)13(2)14(3)20-22/h8-12H,7H2,1-6H3/b18-12-
AQIJLNYKXFEYEV-PDGQHHTCSA-N
CCOC(=O)C(=C\OC)\N(C)C1=CC=CC(=C1)N1N=C(C)C(C)=C1C
C19H25N3O3
null
null
ethyl (2Z)-3-methoxy-2-{methyl[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)phenyl]amino}prop-2-enoate
null
null
null
InChI=1S/C18H14BrCl2FN2O2/c1-2-26-16(25)7-12(11-4-3-5-15(20)17(11)21)13(8-23)10-6-14(19)18(22)24-9-10/h3-6,9,12-13H,2,7H2,1H3/t12-,13-/m0/s1
AQIKRSWERXLGSY-STQMWFEESA-N
CCOC(=O)C[C@H]([C@@H](C#N)C1=CN=C(F)C(Br)=C1)C1=C(Cl)C(Cl)=CC=C1
C18H14BrCl2FN2O2
null
null
ethyl (3R,4R)-4-(5-bromo-6-fluoropyridin-3-yl)-4-cyano-3-(2,3-dichlorophenyl)butanoate
null
null
null
InChI=1S/C16H22N4OS/c1-6-13-12(10-20(19-13)16(2,3)4)15(21)18-14-9-11(22-5)7-8-17-14/h7-10H,6H2,1-5H3,(H,17,18,21)
AQIKZVNSEBXYDT-UHFFFAOYSA-N
CCC1=NN(C=C1C(=O)NC1=CC(SC)=CC=N1)C(C)(C)C
C16H22N4OS
null
null
1-tert-butyl-3-ethyl-N-[4-(methylsulfanyl)pyridin-2-yl]-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C26H22N2O2/c1-16-9-11-18(12-10-16)22-20-14-13-17-6-2-3-7-19(17)24(20)30-25-23(22)26(29)28-15-5-4-8-21(28)27-25/h2-3,6-7,9-14,22H,4-5,8,15H2,1H3
AQIOAUQLWWEKHF-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1C2=C(OC3=C1C(=O)N1CCCCC1=N3)C1=CC=CC=C1C=C2
C26H22N2O2
CC1=CC=C(C=C1)C1C2=C(OC3=C1C(=O)N1CCCCC1=N3)C1=CC=CC=C1C=C2
null
13-(4-methylphenyl)-2-oxa-16,22-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3(12),4,6,8,10,21-heptaen-15-one
null
null
null
InChI=1S/C21H16F3N5O/c1-13-19(29(2)12-28-13)18-17(8-15(9-25-18)14-6-4-3-5-7-14)30-20-26-10-16(11-27-20)21(22,23)24/h3-12H,1-2H3
AQIZEQRHJCYMLY-UHFFFAOYSA-N
CN1C=NC(C)=C1C1=C(OC2=NC=C(C=N2)C(F)(F)F)C=C(C=N1)C1=CC=CC=C1
C21H16F3N5O
null
null
2-{[2-(1,4-dimethyl-1H-imidazol-5-yl)-5-phenylpyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C42H24N10O2/c43-23-29-35(25-11-3-1-4-12-25)37(41(53)51-33-17-9-7-15-31(33)45-39(29)51)49-47-27-19-21-28(22-20-27)48-50-38-36(26-13-5-2-6-14-26)30(24-44)40-46-32-16-8-10-18-34(32)52(40)42(38)54/h1-22,53-54H
AQJDBDUJGTUTJB-UHFFFAOYSA-N
OC1=C(N=NC2=CC=C(C=C2)N=NC2=C(O)N3C4=CC=CC=C4N=C3C(C#N)=C2C2=CC=CC=C2)C(C2=CC=CC=C2)=C(C#N)C2=NC3=CC=CC=C3N12
C42H24N10O2
OC1=C(N=NC2=CC=C(C=C2)N=NC2=C(O)N3C4=CC=CC=C4N=C3C(C#N)=C2C2=CC=CC=C2)C(C2=CC=CC=C2)=C(C#N)C2=NC3=CC=CC=C3N12
null
12-{2-[4-(2-{10-cyano-13-hydroxy-11-phenyl-1,8-diazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8,10,12-hexaen-12-yl}diazen-1-yl)phenyl]diazen-1-yl}-13-hydroxy-11-phenyl-1,8-diazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
null
null
null
InChI=1S/C24H24F4N6O2S/c1-5-10-33-20(37-24(26,27)28)12-18(29-33)17-11-14(2)22(21(25)15(17)3)36-13-16-8-6-7-9-19(16)34-23(35)32(4)30-31-34/h6-9,11-12H,5,10,13H2,1-4H3
AQJFFYZJXGDEEZ-UHFFFAOYSA-N
CCCN1N=C(C=C1SC(F)(F)F)C1=C(C)C(F)=C(OCC2=C(C=CC=C2)N2N=NN(C)C2=O)C(C)=C1
C24H24F4N6O2S
null
null
1-{2-[(2-fluoro-3,6-dimethyl-4-{1-propyl-5-[(trifluoromethyl)sulfanyl]-1H-pyrazol-3-yl}phenoxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/6C5H9N.2C5H5.2Cr/c6*1-5(2,3)6-4;2*1-2-4-5-3-1;;/h6*1-3H3;2*1-5H;;/q;;;;;;2*-1;2*+1
AQJHXOJEPQMKKC-UHFFFAOYSA-N
[CH-]12[CH]3=[CH]4[Cr+]131([CH]2=[CH]41)([C-]#[N+]C(C)(C)C)([C-]#[N+]C(C)(C)C)([C-]#[N+]C(C)(C)C)[Cr+]1234([CH-]5[CH]1=[CH]2[CH]3=[CH]45)([C-]#[N+]C(C)(C)C)([C-]#[N+]C(C)(C)C)[C-]#[N+]C(C)(C)C |c:7,32,36,t:1,(7.49,,;11.83,2.52,;9.09,4.12,;7.49,8.23,;3.15,2.52,;5.89,4.12,;4.41,8.23,;2.87,8.23,;1.33,8.23,;,9,;.56,6.9,;2....
C40H64Cr2N6
[CH-]12[CH]3=[CH]4[Cr+]131([CH]2=[CH]41)([C-]#[N+]C(C)(C)C)([C-]#[N+]C(C)(C)C)([C-]#[N+]C(C)(C)C)[Cr+]1234([CH-]5[CH]1=[CH]2[CH]3=[CH]45)([C-]#[N+]C(C)(C)C)([C-]#[N+]C(C)(C)C)[C-]#[N+]C(C)(C)C
null
1,1,1-tris[(tert-butylazaniumylidyne)methanuidyl]-1-{1,1,1-tris[(tert-butylazaniumylidyne)methanuidyl]-1-chromapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexa-3,5-dien-1-ylium-2-uid-1-yl}-1-chromapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexa-3,5-dien-1-ylium-2-uide
null
null
null
InChI=1S/C26H24N2O4/c1-19-23(8-5-9-24(19)22-6-3-2-4-7-22)18-32-26-11-10-20(14-25(26)28(29)30)15-27-16-21-12-13-31-17-21/h2-14,17,27H,15-16,18H2,1H3
AQJSGRWVACQGKK-UHFFFAOYSA-N
CC1=C(C=CC=C1C2=CC=CC=C2)COC3=C(C=C(C=C3)CNCC4=COC=C4)[N+](=O)[O-]
C26H24N2O4
CC1=C(C=CC=C1C2=CC=CC=C2)COC3=C(C=C(C=C3)CNCC4=COC=C4)[N+](=O)[O-]
N-(furan-3-ylmethyl)-1-[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methanamine
[(furan-3-yl)methyl]({[4-({2-methyl-[1,1'-biphenyl]-3-yl}methoxy)-3-nitrophenyl]methyl})amine
null
null
null
InChI=1S/C31H39NO5S/c1-2-3-20-38-21-12-19-31(33)32-29-17-10-11-18-30(29)36-24-28(23-35-27-15-8-5-9-16-27)37-25-34-22-26-13-6-4-7-14-26/h4-11,13-18,28H,2-3,12,19-25H2,1H3,(H,32,33)
AQJTUJDGUJRWHE-UHFFFAOYSA-N
CCCCSCCCC(=O)NC1=C(OCC(COC2=CC=CC=C2)OCOCC2=CC=CC=C2)C=CC=C1
C31H39NO5S
null
null
N-(2-{2-[(benzyloxy)methoxy]-3-phenoxypropoxy}phenyl)-4-(butylsulfanyl)butanamide
null
null
null
InChI=1S/C16H17ClO4S/c1-6-7(2)15(17)22-14(6)10-12(18)9-8-4-5-16(20-3,21-8)11(9)13(10)19/h8-9,11,19H,4-5H2,1-3H3
AQKBUMJXAVAOMW-UHFFFAOYSA-N
COC12CCC(O1)C1C2C(O)=C(C1=O)C1=C(C)C(C)=C(Cl)S1
C16H17ClO4S
null
null
4-(5-chloro-3,4-dimethylthiophen-2-yl)-5-hydroxy-7-methoxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C22H29N6O10P/c1-13(2)36-19(32)21(3,4)26-39(34,38-14-8-6-5-7-9-14)35-12-22(25-27-23)17(31)16(30)18(37-22)28-11-10-15(29)24-20(28)33/h5-11,13,16-18,30-31H,12H2,1-4H3,(H,26,34)(H,24,29,33)/t16-,17+,18-,22-,39?/m1/s1
AQKCNNNGHWWHGR-QIKFOIPXSA-N
CC(C)OC(=O)C(C)(C)N[P](=O)(OC[C@]1(O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N=[N+]=[N-])OC1=CC=CC=C1
C22H29N6O10P
CC(C)OC(=O)C(C)(C)NP(=O)(OCC1(OC(C(O)C1O)N1C=CC(=O)NC1=O)N=[N+]=[N-])OC1=CC=CC=C1
diazonio-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-[[[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]azanide
propan-2-yl 2-[({[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl)amino]-2-methylpropanoate
{"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0003869","CHEMONTID:0004742","CHEMONTID:0000291","CHEMONTID:0002202","CHEMONTID:0001540","CHEMONTID:0001204","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001967","CHEMONTID:0001661","CHEMONTID:0000160","CHEMONTID:0000517","CHEMONTID:0002467","CHEMONTID:000123...
{"ep":1,"us":2,"wo":1}
null
InChI=1S/C35H61N9O16S2/c1-16(49)25(32(56)38-20(35(59)60)8-11-62-4)43-30(54)22(14-47)40-31(55)24-6-5-9-44(24)34(58)23(15-48)41-33(57)26(17(2)50)42-28(52)19(7-10-61-3)37-29(53)21(13-46)39-27(51)18(36)12-45/h16-26,45-50H,5-15,36H2,1-4H3,(H,37,53)(H,38,56)(H,39,51)(H,40,55)(H,41,57)(H,42,52)(H,43,54)(H,59,60)/t16-,17-,18+,...
AQKGWGGNXOTHNC-NCSUDSSUSA-N
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(O)=O
C35H61N9O16S2
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-hydroxybutanamido]-4-(methylsulfanyl)butanoic acid
null
null
null
InChI=1S/C19H13BrIN7O2S/c1-10-16(12-6-11(7-22)17(21)23-8-12)24-18(31-10)30-9-13-14(20)4-3-5-15(13)28-19(29)27(2)25-26-28/h3-6,8H,9H2,1-2H3
AQKNDTSANGVNAL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(C)S2)C2=CN=C(I)C(=C2)C#N)C(Br)=CC=C1
C19H13BrIN7O2S
null
null
5-(2-{[2-bromo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-methyl-1,3-thiazol-4-yl)-2-iodopyridine-3-carbonitrile
null
null
null
InChI=1S/C19H27F13O7/c20-14(21,15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32)13-39-12-11-38-10-9-37-8-7-36-6-5-35-4-3-34-2-1-33/h33H,1-13H2
AQKNIDZOVZSHJQ-UHFFFAOYSA-N
C(COCCOCCOCCOCCOCCOCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
C19H27F13O7
C(COCCOCCOCCOCCOCCOCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
2-[2-[2-[2-[2-[2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
20,20,21,21,22,22,23,23,24,24,25,25,25-tridecafluoro-3,6,9,12,15,18-hexaoxapentacosan-1-ol
null
{"us":1}
null
InChI=1S/C30H28O5/c1-32-25-15-10-21(11-16-25)29(31)30(22-8-6-5-7-9-22,23-12-17-26(33-2)18-13-23)24-14-19-27(34-3)28(20-24)35-4/h5-20H,1-4H3
AQKNJJIYLMTKAO-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(=O)C(C1=CC=CC=C1)(C1=CC=C(OC)C=C1)C1=CC(OC)=C(OC)C=C1
C30H28O5
COC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC(=C(C=C4)OC)OC
2-(3,4-dimethoxyphenyl)-1,2-bis(4-methoxyphenyl)-2-phenylethanone
2-(3,4-dimethoxyphenyl)-1,2-bis(4-methoxyphenyl)-2-phenylethan-1-one
null
null
null
InChI=1S/C20H24F2N8O3S/c1-6-16(23-24-19(34-5)17-13(18(21)22)10-29(25-17)32-4)33-11-14-12(2)8-7-9-15(14)30-20(31)28(3)26-27-30/h7-10,18H,6,11H2,1-5H3
AQKPWNMLTCPEJM-UHFFFAOYSA-N
CCC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(SC)C1=NN(OC)C=C1C(F)F
C20H24F2N8O3S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-{[4-(difluoromethyl)-1-methoxy-1H-pyrazol-3-yl](methylsulfanyl)methylidene}propanehydrazonate
null
null
null
InChI=1S/C21H20ClF2N3O3/c1-5-25-30-16-8-6-7-13(19(16)22)20-17(11(2)26-27(20)3)21(28)18-14(23)9-12(29-4)10-15(18)24/h5-10,21,28H,1-4H3
AQKPXIBGDPPJKO-UHFFFAOYSA-N
COC1=CC(F)=C(C(O)C2=C(N(C)N=C2C)C2=C(Cl)C(ON=CC)=CC=C2)C(F)=C1
C21H20ClF2N3O3
null
null
(5-{2-chloro-3-[(ethylideneamino)oxy]phenyl}-1,3-dimethyl-1H-pyrazol-4-yl)(2,6-difluoro-4-methoxyphenyl)methanol
null
null
null
InChI=1S/C27H22F3N5O6S2/c1-4-42(38,39)25-22(34-13-11-18-15-19(9-10-20(18)24(34)37)43(40,41)27(28,29)30)32-26-31-21(12-14-35(25)26)16-5-7-17(8-6-16)23(36)33(2)3/h5-15H,4H2,1-3H3
AQKPZUBQQHMJNZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(C=CN12)C1=CC=C(C=C1)C(=O)N(C)C)N1C=CC2=CC(=CC=C2C1=O)[S](=O)(=O)C(F)(F)F
C27H22F3N5O6S2
null
null
4-[3-(ethanesulfonyl)-2-(1-oxo-6-trifluoromethanesulfonyl-1,2-dihydroisoquinolin-2-yl)imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylbenzamide
null
null
null
InChI=1S/C35H45FN4O4/c1-5-8-10-28(11-9-6-2)40(35-37-21-20-27(7-3)38-35)31(41)23-39-22-30(24-12-16-26(36)17-13-24)32(34(42)43)33(39)25-14-18-29(44-4)19-15-25/h12-21,28,30,32-33H,5-11,22-23H2,1-4H3,(H,42,43)/t30-,32-,33+/m1/s1
AQKSSQNOLWTTBV-QYAQUCTESA-N
CCCCC(CCCC)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OC)C=C1)C(O)=O)C1=CC=C(F)C=C1)C1=NC=CC(CC)=N1
C35H45FN4O4
null
null
(2R,3R,4S)-1-{[(4-ethylpyrimidin-2-yl)(nonan-5-yl)carbamoyl]methyl}-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C15H9ClFIO4.C12H27N.Na/c16-9-1-2-11(12(17)6-9)7-3-8(5-10(18)4-7)13(14(19)20)15(21)22;1-4-7-10-13(11-8-5-2)12-9-6-3;/h1-6,13H,(H,19,20)(H,21,22);4-12H2,1-3H3;
AQKUQBURTDQVLI-UHFFFAOYSA-N
[Na].CCCCN(CCCC)CCCC.OC(=O)C(C(O)=O)C1=CC(I)=CC(=C1)C1=C(F)C=C(Cl)C=C1
C27H36ClFINNaO4
null
null
2-{4'-chloro-2'-fluoro-5-iodo-[1,1'-biphenyl]-3-yl}propanedioic acid tributylamine sodium
null
null
null
InChI=1S/C17H16F6N4O/c18-16(19,20)24-13-14(25-17(21,22)23)27(12-9-5-2-6-10-12)15(28)26(13)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2
AQKVXIXAGNOQGY-UHFFFAOYSA-N
FC(F)(F)N=C1N(C2CCCCC2)C(=O)N(C1=NC(F)(F)F)C1=CC=CC=C1
C17H16F6N4O
null
null
1-cyclohexyl-3-phenyl-4,5-bis[(trifluoromethyl)imino]imidazolidin-2-one
null
null
null
InChI=1S/C26H24ClN5O3/c1-14-10-19(15(2)28-20-8-9-21(27)29-24(20)26(34)35)25-30-22(11-23(33)32(25)12-14)31-13-17-6-4-5-7-18(17)16(31)3/h4-12,15-16,28H,13H2,1-3H3,(H,34,35)/t15-,16-/m1/s1
AQKWVKUVWBNXIK-HZPDHXFCSA-N
C[C@@H]1C2=CC=CC=C2CN1C3=CC(=O)N4C=C(C=C(C4=N3)[C@@H](C)NC5=C(N=C(C=C5)Cl)C(=O)O)C
C26H24ClN5O3
CC1C2=CC=CC=C2CN1C3=CC(=O)N4C=C(C=C(C4=N3)C(C)NC5=C(N=C(C=C5)Cl)C(=O)O)C
6-chloro-3-[[(1R)-1-[7-methyl-2-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
6-chloro-3-{[(1R)-1-{7-methyl-2-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-2-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl}ethyl]amino}pyridine-2-carboxylic acid
null
null
null
InChI=1S/C38H40N2O3S/c1-26-21-31-34(43-25-30-17-16-29(24-39-30)28-14-8-5-9-15-28)19-18-32-36(31)37(44-26)33(22-38(2,3)23-35(41)42)40(32)20-10-13-27-11-6-4-7-12-27/h4-9,11-12,14-19,24,26H,10,13,20-23,25H2,1-3H3,(H,41,42)
AQKYNNZFFGNBMB-UHFFFAOYSA-N
CC1CC2=C3C(=CC=C2OCC2=CC=C(C=N2)C2=CC=CC=C2)N(CCCC2=CC=CC=C2)C(CC(C)(C)CC(O)=O)=C3S1
C38H40N2O3S
null
null
3,3-dimethyl-4-[6-methyl-2-(3-phenylpropyl)-9-[(5-phenylpyridin-2-yl)methoxy]-5-thia-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-3-yl]butanoic acid
null
null
null
InChI=1S/2C23H15.2Cl.Zr/c2*1-2-8-16(9-3-1)17-14-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)23(22)15-17;;;/h2*1-15H;;;/q4*-1;+4
AQKZCOMJLSKDLA-UHFFFAOYSA-N
C1=CC=CC2=C3C=CC=CC3=[C]34[Zr+4]56789%10%11([CH]([C]35=C12)=[C]6(C1=CC=CC=C1)[CH-]47)([CH]1=[C]8(C2=CC=CC=C2)[CH-]9[C]%102=C3C(=C4C(C=CC=C4)=[C]%1112)C=CC=C3)([Cl-])[Cl-] |c:0,2,4,6,8,25,27,38,40,48,51,53,60,62,t:23,36,(13.13,2.22,;14.48,1.45,;15.81,2.21,;15.81,3.75,;14.47,4.53,;14.47,6.06,;15.82,6.84,;15.82,8.38,;14.4...
C46H30Cl2Zr
C1=CC=CC2=C3C=CC=CC3=[C]34[Zr+4]56789%10%11([CH]([C]35=C12)=[C]6(C1=CC=CC=C1)[CH-]47)([CH]1=[C]8(C2=CC=CC=C2)[CH-]9[C]%102=C3C(=C4C(C=CC=C4)=[C]%1112)C=CC=C3)([Cl-])[Cl-]
null
null
null
null
null
InChI=1S/C75H132N20O23S/c1-13-40(10)58(71(114)94-59(42(12)96)72(115)86-47(74(117)118)25-27-54(99)100)93-63(106)44(21-15-17-29-77)84-68(111)52-23-19-31-95(52)73(116)46(22-18-30-81-75(79)80)85-69(112)56(38(6)7)92-70(113)57(39(8)9)91-62(105)43(20-14-16-28-76)82-67(110)51(35-119)90-61(104)45(24-26-53(97)98)83-64(107)48(32-...
AQLBUGSIWKAWRQ-GBYXBZRNSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C75H132N20O23S
null
null
(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-methylpentanamido]-4-carboxybutanamido]-3-sulfanylpropanamido]hexanamido]-3-methylbutanamido]-3-methylbutanamido]-5...
null
null
null
InChI=1S/C21H28N6O2S/c1-26-9-8-15-11-27(12-18(15)26)30(28,29)21-23-20(24-25-21)22-19-16-6-2-4-13(16)10-14-5-3-7-17(14)19/h10,15,18H,2-9,11-12H2,1H3,(H2,22,23,24,25)
AQLJRMKQELAQPN-UHFFFAOYSA-N
CN1CCC2C1CN(C2)S(=O)(=O)C3=NC(=NN3)NC4=C5CCCC5=CC6=C4CCC6
C21H28N6O2S
CN1CCC2C1CN(C2)S(=O)(=O)C3=NC(=NN3)NC4=C5CCCC5=CC6=C4CCC6
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]-1H-1,2,4-triazol-3-amine
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-({1-methyl-octahydropyrrolo[2,3-c]pyrrol-5-yl}sulfonyl)-4H-1,2,4-triazol-3-amine
null
null
null
InChI=1S/C13H11F4N5O3S2/c1-2-27(23,24)10-9(19-12-22(10)18-6-26-12)7-3-4-8(21-20-7)25-5-13(16,17)11(14)15/h3-4,6,11H,2,5H2,1H3
AQLJURCNNSTBEZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2SC=NN12)C1=CC=C(OCC(F)(F)C(F)F)N=N1
C13H11F4N5O3S2
null
null
3-[5-(ethanesulfonyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-(2,2,3,3-tetrafluoropropoxy)pyridazine
null
null
null
InChI=1S/C23H20N4O2S/c1-13-10-18(25-19(11-13)28-2)22-26-21(15-8-9-30-23(15)27-22)16-12-20(29-3)24-17-7-5-4-6-14(16)17/h4-7,10-12H,8-9H2,1-3H3
AQLMGZXYDQHUOG-UHFFFAOYSA-N
COC1=NC(=CC(C)=C1)C1=NC(=C2CCSC2=N1)C1=CC(OC)=NC2=C1C=CC=C2
C23H20N4O2S
null
null
2-methoxy-4-[2-(6-methoxy-4-methylpyridin-2-yl)-5H,6H-thieno[2,3-d]pyrimidin-4-yl]quinoline
null
null
null
InChI=1S/C26H40N4O4S2Si/c1-25(2,3)37(6,7)30-36(34,22-20(15-31)27-23(35-22)26(4,5)33)29-24(32)28-21-18-12-8-10-16(18)14-17-11-9-13-19(17)21/h14,31,33H,8-13,15H2,1-7H3,(H2,28,29,30,32,34)
AQLNVTPNNXWAMV-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)N=[S](=O)(NC(=O)NC1=C2CCCC2=CC2=C1CCC2)C1=C(CO)N=C(S1)C(C)(C)O
C26H40N4O4S2Si
null
null
1-{[(tert-butyldimethylsilyl)imino][4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]oxo-λ⁶-sulfanyl}-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
null
null
null
InChI=1S/C50H86N18O15/c1-27(71)39(53)46(80)60-24-38(73)61-34(23-28-14-16-29(72)17-15-28)43(77)66-35(25-69)44(78)63-30(9-2-4-18-51)41(75)65-33(12-7-21-59-50(56)57)47(81)68-22-8-13-37(68)45(79)64-31(10-3-5-19-52)40(74)62-32(11-6-20-58-49(54)55)42(76)67-36(26-70)48(82)83/h14-17,27,30-37,39,69-72H,2-13,18-26,51-53H2,1H3,(H...
AQLOYJCFVVXRRN-WIIVDTJVSA-N
C[C@@H](O)[C@H](N)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(O)=O
C50H86N18O15
CC(O)C(N)C(=O)NCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCCNC(N)=N)C(=O)NC(CO)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-amino-3-hydroxybutanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]hexanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C22H20ClN7O5/c1-10-6-8-12(9-7-10)15-17(23)24-14(16(31)13-11(2)28-29(3)18(13)32)19(33)30(15)20-25-21(34-4)27-22(26-20)35-5/h6-9,32H,1-5H3
AQLPDYYYKJVWAN-UHFFFAOYSA-N
COC1=NC(=NC(OC)=N1)N1C(=O)C(=NC(Cl)=C1C1=CC=C(C)C=C1)C(=O)C1=C(O)N(C)N=C1C
C22H20ClN7O5
null
null
5-chloro-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-6-(4-methylphenyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C21H25F3N4O2/c22-21(23,24)30-15-11-16-18-17(12-15)26-19(28(18)10-7-25-20(16)29)13-5-8-27(9-6-13)14-3-1-2-4-14/h11-14H,1-10H2,(H,25,29)
AQLUTUAVZKGDQR-UHFFFAOYSA-N
FC(F)(F)OC1=CC2=C3N(CCNC2=O)C(=NC3=C1)C1CCN(CC1)C1CCCC1
C21H25F3N4O2
null
null
2-(1-cyclopentylpiperidin-4-yl)-6-(trifluoromethoxy)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C18H13ClF7NO2S2/c1-31(28,29)13-9-27-8-12(19)14(13)15(5-6-30-15)10-3-2-4-11(7-10)16(20,21)17(22,23)18(24,25)26/h2-4,7-9H,5-6H2,1H3
AQLVLGHIOKXULJ-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=CC(Cl)=C1C1(CCS1)C1=CC(=CC=C1)C(F)(F)C(F)(F)C(F)(F)F
C18H13ClF7NO2S2
null
null
3-chloro-4-{2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]thietan-2-yl}-5-methanesulfonylpyridine
null
null
null
InChI=1S/C23H23N7O3S/c1-6-8-15-9-7-10-19(30-23(31)29(4)26-27-30)17(15)13-33-22-25-18(14-34-22)16-11-21(32-5)24-12-20(16)28(2)3/h7,9-12,14H,13H2,1-5H3
AQLXURWIOJQKMX-UHFFFAOYSA-N
COC1=NC=C(N(C)C)C(=C1)C1=CSC(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)=N1
C23H23N7O3S
null
null
1-{2-[({4-[5-(dimethylamino)-2-methoxypyridin-4-yl]-1,3-thiazol-2-yl}oxy)methyl]-3-(prop-1-yn-1-yl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H16N2O3/c1-3-16(20)18-12-6-9-15-14(10-12)19-17(22-15)11-4-7-13(21-2)8-5-11/h4-10H,3H2,1-2H3,(H,18,20)
AQMADHCBDLGPMB-UHFFFAOYSA-N
CCC(=O)NC1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)OC
C17H16N2O3
CCC(=O)NC1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)OC
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]propanamide
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]propanamide
{"alternativeParents":["CHEMONTID:0000302","CHEMONTID:0004742","CHEMONTID:0003282","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"ca":2,"ep":3,"us":6,"wo":3}
null
InChI=1S/C13H15F3O4/c1-6-7(2)11(17)8(3)10(13(14,15)16)9(6)12(18)20-5-19-4/h17H,5H2,1-4H3
AQMCQLAHLRXJCN-UHFFFAOYSA-N
COCOC(=O)C1=C(C(C)=C(O)C(C)=C1C)C(F)(F)F
C13H15F3O4
COCOC(=O)C1=C(C(C)=C(O)C(C)=C1C)C(F)(F)F
methoxymethyl 4-hydroxy-2,3,5-trimethyl-6-(trifluoromethyl)benzoate
methoxymethyl 4-hydroxy-2,3,5-trimethyl-6-(trifluoromethyl)benzoate
null
null
null
InChI=1S/C29H26N12OS/c30-28-38-37-27(43-28)18-5-3-6-22(12-18)41-25(24(36-39-41)16-40-11-10-31-17-40)26(42)35-29-33-14-20(15-34-29)23-7-2-1-4-19(23)13-32-21-8-9-21/h1-7,10-12,14-15,17,21,32H,8-9,13,16H2,(H2,30,38)(H,33,34,35,42)
AQMDPWWAFBXMNJ-UHFFFAOYSA-N
NC1=NN=C(S1)C1=CC=CC(=C1)N1N=NC(CN2C=CN=C2)=C1C(=O)NC1=NC=C(C=N1)C1=C(CNC2CC2)C=CC=C1
C29H26N12OS
null
null
1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-(5-{2-[(cyclopropylamino)methyl]phenyl}pyrimidin-2-yl)-4-[(1H-imidazol-1-yl)methyl]-1H-1,2,3-triazole-5-carboxamide
null
null
null
InChI=1S/C25H20N4O2/c30-29(31)20-11-12-22-21(15-20)24-23(28(22)17-19-9-5-2-6-10-19)13-14-26-25(24)27-16-18-7-3-1-4-8-18/h1-15H,16-17H2,(H,26,27)
AQMFVGRNKNQAHM-UHFFFAOYSA-N
O=[N](=O)C1=CC=C2N(CC3=CC=CC=C3)C3=CC=NC(NCC4=CC=CC=C4)=C3C2=C1
C25H20N4O2
null
null
N,5-dibenzyl-8-nitro-5H-pyrido[4,3-b]indol-1-amine
null
null
null
InChI=1S/C30H46F3N3O2Si/c1-5-7-15-37-16-9-10-17-38-26-20-24-13-14-25(30(32,33)27(24)28(31)36-26)29-34-21-23(22-35-29)12-8-11-19-39(3,4)18-6-2/h20-22,25H,5-19H2,1-4H3
AQMGNZAIMCIPEN-UHFFFAOYSA-N
CCCCOCCCCOC1=NC(F)=C2C(CCC(C3=NC=C(CCCC[Si](C)(C)CCC)C=N3)C2(F)F)=C1
C30H46F3N3O2Si
null
null
3-(4-butoxybutoxy)-7-(5-{4-[dimethyl(propyl)silyl]butyl}pyrimidin-2-yl)-1,8,8-trifluoro-5,6,7,8-tetrahydroisoquinoline
null
null
null
InChI=1S/C16H18N2O7S/c1-3-12-13(20)17(15(12)26-9(2)19)14(21)16(22)25-8-10-4-6-11(7-5-10)18(23)24/h4-7,12,14-15,21H,3,8H2,1-2H3/t12-,14+,15+/m0/s1
AQMKETGGPNLMKD-NWANDNLSSA-N
CC[C@@H]1[C@@H](SC(C)=O)N([C@H](O)C(=O)OCC2=CC=C(C=C2)[N](=O)=O)C1=O
C16H18N2O7S
CCC1C(SC(C)=O)N(C(O)C(=O)OCC2=CC=C(C=C2)N(=O)=O)C1=O
null
(4-nitrophenyl)methyl (2R)-2-[(2R,3S)-2-(acetylsulfanyl)-3-ethyl-4-oxoazetidin-1-yl]-2-hydroxyacetate
null
null
null
InChI=1S/C23H32O3/c1-4-16-6-8-20-19-7-5-17-13-18(25)9-12-23(17,14-26-15(2)24)21(19)10-11-22(16,20)3/h4,13,16,19-21H,1,5-12,14H2,2-3H3/t16-,19-,20-,21-,22+,23+/m0/s1
AQMPQXUSCXRGBI-KVYDFGGZSA-N
CC(=O)OC[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C=C)C
C23H32O3
CC(=O)OCC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4C=C)C
[(8S,9S,10S,13R,14S,17R)-17-ethenyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
[(1R,3aS,3bS,9aS,9bS,11aR)-1-ethenyl-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-9a-yl]methyl acetate
{"alternativeParents":["CHEMONTID:0002974","CHEMONTID:0002978","CHEMONTID:0004325","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001468","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","subclass"...
null
null
InChI=1S/C18H14Cl2N4O2/c1-22-8-12(7-14(20)17(22)25)24-16(10-3-5-11(19)6-4-10)13-9-23(2)21-15(13)18(24)26/h3-9,16H,1-2H3/t16-/m0/s1
AQMPZYCOHRMIPG-INIZCTEOSA-N
CN1C=C2[C@@H](N(C(=O)C2=N1)C1=CN(C)C(=O)C(Cl)=C1)C1=CC=C(Cl)C=C1
C18H14Cl2N4O2
Cn1cc2c(n1)C(=O)N(c1cc(Cl)c(=O)n(C)c1)[C@H]2c1ccc(Cl)cc1
(4S)-5-(5-chloro-1-methyl-6-oxopyridin-3-yl)-4-(4-chlorophenyl)-2-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one
3-chloro-5-[(4S)-4-(4-chlorophenyl)-2-methyl-6-oxo-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-1-methyl-1,2-dihydropyridin-2-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004817","CHEMONTID:0001160","CHEMONTID:0001099","CHEMONTID:0000367","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0000090","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0000323","CHEMONTID:000...
{"jp":1,"cn":1,"us":3}
null
InChI=1S/C34H28N2O10/c37-27(19-45-25-15-11-23(12-16-25)31(39)33(41)42)35-29(21-7-3-1-4-8-21)30(22-9-5-2-6-10-22)36-28(38)20-46-26-17-13-24(14-18-26)32(40)34(43)44/h1-18,29-30H,19-20H2,(H,35,37)(H,36,38)(H,41,42)(H,43,44)/t29-,30-/m0/s1
AQMRBYUBFBBVOP-KYJUHHDHSA-N
OC(=O)C(=O)C1=CC=C(OCC(=O)N[C@H]([C@@H](NC(=O)COC2=CC=C(C=C2)C(=O)C(O)=O)C2=CC=CC=C2)C2=CC=CC=C2)C=C1
C34H28N2O10
OC(=O)C(=O)C1=CC=C(OCC(=O)NC(C(NC(=O)COC2=CC=C(C=C2)C(=O)C(O)=O)C2=CC=CC=C2)C2=CC=CC=C2)C=C1
null
2-[4-({[(1S,2S)-2-{2-[4-(carboxycarbonyl)phenoxy]acetamido}-1,2-diphenylethyl]carbamoyl}methoxy)phenyl]-2-oxoacetic acid
null
null
null
InChI=1S/C15H14BrNO/c1-11-7-8-13(10-14(11)16)17-15(18)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,17,18)
AQMSHNCEICYIHF-UHFFFAOYSA-N
CC1=C(Br)C=C(NC(=O)CC2=CC=CC=C2)C=C1
C15H14BrNO
CC1=C(C=C(C=C1)NC(=O)CC2=CC=CC=C2)Br
N-(3-bromo-4-methylphenyl)-2-phenylacetamide
N-(3-bromo-4-methylphenyl)-2-phenylacetamide
{"alternativeparents":["CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0001091","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0001663","CHEMONTID:0004557","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0002363","intermediate...
null
null
InChI=1S/C17H27IO3/c18-16-10-8-15(9-11-16)14-21-12-6-4-2-1-3-5-7-17(20)13-19/h8-11,17,19-20H,1-7,12-14H2
AQMVMQGSJJTITL-UHFFFAOYSA-N
OCC(O)CCCCCCCCOCC1=CC=C(I)C=C1
C17H27IO3
null
null
10-[(4-iodophenyl)methoxy]decane-1,2-diol
null
null
null
InChI=1S/C12H11ClF3N3OS/c1-19(2)7-18-10-4-11(8(5-17)3-9(10)13)21(20)6-12(14,15)16/h3-4,7H,6H2,1-2H3/b18-7+
AQMWGCRUOGZYRO-CNHKJKLMSA-N
CN(C)\C=N\C1=CC(=C(C=C1Cl)C#N)[S](=O)CC(F)(F)F
C12H11ClF3N3OS
CN(C)C=NC1=CC(=C(C=C1Cl)C#N)S(=O)CC(F)(F)F
null
(E)-N'-[2-chloro-4-cyano-5-(2,2,2-trifluoroethanesulfinyl)phenyl]-N,N-dimethylmethanimidamide
null
null
null
InChI=1S/C29H37NO2/c1-20(2)25-18-13-21(3)19-28(25)32-29(31)23-16-14-22(15-17-23)26-11-7-8-12-27(26)30-24-9-5-4-6-10-24/h4-6,8-10,12,14-17,20-21,25-28,30H,7,11,13,18-19H2,1-3H3/t21-,25+,26-,27+,28-/m1/s1
AQMXLJVSWUHQER-PDKZSJQVSA-N
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=CC=C(C=C1)[C@H]1CCC=C[C@@H]1NC1=CC=CC=C1
C29H37NO2
CC(C)C1CCC(C)CC1OC(=O)C1=CC=C(C=C1)C1CCC=CC1NC1=CC=CC=C1
null
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 4-[(1R,2S)-2-(phenylamino)cyclohex-3-en-1-yl]benzoate
null
null
null
InChI=1S/C19H13BrF5N7O2/c1-31-18(33)32(30-29-31)13-4-2-3-10(15(21)22)11(13)8-34-14-6-5-9(7-12(14)19(23,24)25)16-26-17(20)28-27-16/h2-7,15H,8H2,1H3,(H,26,27,28)
AQMYMUKCPYMHHV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=NN=C(Br)N2)C(F)(F)F)C(=CC=C1)C(F)F
C19H13BrF5N7O2
null
null
1-(2-{[4-(5-bromo-4H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(difluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H8N2OS/c1-6(12)13-9-10-7-4-2-3-5-8(7)11-9/h2-5H,1H3,(H,10,11)
AQNAEMGAKNRYET-UHFFFAOYSA-N
CC(=O)SC1=NC2=CC=CC=C2N1
C9H8N2OS
CC(=O)SC1=NC2=CC=CC=C2N1
S-(1H-benzimidazol-2-yl) ethanethioate
1-(1H-1,3-benzodiazol-2-ylsulfanyl)ethan-1-one
{"alternativeParents":["CHEMONTID:0004631","CHEMONTID:0002448","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0001200","CHEMONTID:0003872","CHEMONTID:0003260","CHEMONTID:0000265","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000294","...
{"ca":1,"ep":1,"us":1,"wo":2}
null
InChI=1S/C26H27N3O/c1-3-19(2)29(18-20-13-15-27-16-14-20)25(30)17-23-22-11-7-8-12-24(22)28-26(23)21-9-5-4-6-10-21/h4-16,19,28H,3,17-18H2,1-2H3/t19-/m1/s1
AQNAGQCMVLUIBB-LJQANCHMSA-N
CC[C@@H](C)N(CC1=CC=NC=C1)C(=O)CC2=C(NC3=CC=CC=C32)C4=CC=CC=C4
C26H27N3O
CC[C@@H](C)N(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
N-[(2R)-butan-2-yl]-2-(2-phenyl-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)acetamide
N-[(2R)-butan-2-yl]-2-(2-phenyl-1H-indol-3-yl)-N-[(pyridin-4-yl)methyl]acetamide
{"alternativeParents":["CHEMONTID:0002334","CHEMONTID:0004196","CHEMONTID:0000089","CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003214","intermediateNodes":[],"kingdom":"CHEMONT...
{"ep":2,"jp":1,"wo":1}
null
InChI=1S/C20H18ClN3O/c1-11-7-13(20(2,3)4)14(21)8-12(11)16-9-18(25)19-15(24-16)5-6-23-17(19)10-22/h5-9H,1-4H3,(H,24,25)
AQNBATVYOUMECM-UHFFFAOYSA-N
null
C20H18ClN3O
null
2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carbonitrile
2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1,4-dihydro-1,6-naphthyridine-5-carbonitrile
null
null
null
InChI=1S/C20H19BF2N2O2/c1-24(2)17-8-11-19-14(12-17)4-5-15-13-25(21(22,23)27-20(15)19)16-6-9-18(26-3)10-7-16/h4-13H,1-3H3
AQNBYRBXIXYMGR-UHFFFAOYSA-N
COC1=CC=C(C=C1)[N]1=CC2=CC=C3C=C(C=CC3=C2[O-][B+3]1([F-])[F-])N(C)C
C20H19BF2N2O2
null
null
8-(dimethylamino)-3-(4-methoxyphenyl)-2,2-bis(λ²-fluoranidyl)-1H-1λ³,3λ⁵,2λ¹-naphtho[2,1-e][1,3,2]oxazaborinine-2,2,2-triium-1-id-3-yl
null
null
null
InChI=1S/C20H19ClF5NS/c1-3-8-28-16-11-27-10-15(21)17(16)18(6-7-18)14-5-4-13(9-12(14)2)19(22,23)20(24,25)26/h4-5,9-11H,3,6-8H2,1-2H3
AQNFUUOONLCPKU-UHFFFAOYSA-N
CCCSC1=CN=CC(Cl)=C1C1(CC1)C1=C(C)C=C(C=C1)C(F)(F)C(F)(F)F
C20H19ClF5NS
null
null
3-chloro-4-{1-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropyl}-5-(propylsulfanyl)pyridine
null
null
null
InChI=1S/C19H23F2N3OSSi/c1-27(2,3)12-9-16-7-8-17(26-16)18(23-25-13-15-5-4-6-15)19(20,21)24-11-10-22-14-24/h7-8,10-11,14-15H,4-6,13H2,1-3H3
AQNGQYCZNIDYFA-UHFFFAOYSA-N
C[Si](C)(C)C#CC1=CC=C(S1)C(=NOCC1CCC1)C(F)(F)N1C=CN=C1
C19H23F2N3OSSi
null
null
(cyclobutylmethoxy)[2,2-difluoro-2-(1H-imidazol-1-yl)-1-{5-[2-(trimethylsilyl)ethynyl]thiophen-2-yl}ethylidene]amine
null
null
null
InChI=1S/C20H21N5O5/c1-20(2)29-16-14(11-24-10-13(22-23-24)12-6-4-3-5-7-12)28-18(17(16)30-20)25-9-8-15(26)21-19(25)27/h3-10,14,16-18H,11H2,1-2H3,(H,21,26,27)/t14-,16-,17-,18-/m1/s1
AQNKPDJGXBLUHW-VDHUWJSZSA-N
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC(=O)NC3=O)CN4C=C(N=N4)C5=CC=CC=C5)C
C20H21N5O5
CC1(OC2C(OC(C2O1)N3C=CC(=O)NC3=O)CN4C=C(N=N4)C5=CC=CC=C5)C
1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
{"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0004472","CHEMONTID:0002279","CHEMONTID:0002202","CHEMONTID:0001540","CHEMONTID:0003890","CHEMONTID:0001967","CHEMONTID:0001316","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:000455...
null
null
InChI=1S/C33H30N6O8S/c1-20-17-35-26(21(2)28(20)45-4)19-48(43)32-37-25-16-24(44-3)10-11-27(25)39(32)33(42)47-31(46-30(41)23-12-14-34-15-13-23)29(40)38-36-18-22-8-6-5-7-9-22/h5-18,31H,19H2,1-4H3,(H,38,40)
AQNLMZUNWKYZEO-UHFFFAOYSA-N
COC1=CC=C2N(C(=O)OC(OC(=O)C3=CC=NC=C3)C(=O)NN=CC3=CC=CC=C3)C(=NC2=C1)[S](=O)CC1=C(C)C(OC)=C(C)C=N1
C33H30N6O8S
null
null
[N'-(phenylmethylidene)hydrazinecarbonyl](pyridine-4-carbonyloxy)methyl 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole-1-carboxylate
null
null
null