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chemical-structure

Dataset card Data Studio Files
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 Community
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
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C25H28ClFN6O2S/c1-6-16-10-9-11-20(33-25(34)31(5)29-30-33)18(16)14-36-22-12-17(7-2)21(13-19(22)27)32-24(35-8-3)23(26)15(4)28-32/h9-13H,6-8,14H2,1-5H3
AXKZKRPVJXINTI-UHFFFAOYSA-N
CCOC1=C(Cl)C(C)=NN1C1=C(CC)C=C(SCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C(F)=C1
C25H28ClFN6O2S
null
null
1-[2-({[4-(4-chloro-5-ethoxy-3-methyl-1H-pyrazol-1-yl)-5-ethyl-2-fluorophenyl]sulfanyl}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H15F12NOS/c1-2-8(11(17,18)13(21,22)23)3-4-9(7-27)29(28)6-5-10(15,16)12(19,20)14(24,25)26/h8-9H,2-6H2,1H3
AXKZZUSCKYHHMP-UHFFFAOYSA-N
CCC(CCC(C#N)[S](=O)CCC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
C14H15F12NOS
null
null
5-ethyl-6,6,7,7,7-pentafluoro-2-(3,3,4,4,5,5,5-heptafluoropentanesulfinyl)heptanenitrile
null
null
null
InChI=1S/C34H45NO2/c1-4-30-32(18-14-9-7-6-8-11-15-26-16-12-10-13-17-26)35-31(5-2)33(28-21-22-28)34(30)37-25-27-19-23-29(36-3)24-20-27/h10,12-13,16-17,19-20,23-24,28H,4-9,11,14-15,18,21-22,25H2,1-3H3
AXLBBQVXKZVZOE-UHFFFAOYSA-N
CCC1=C(C2CC2)C(OCC2=CC=C(OC)C=C2)=C(CC)C(CCCCCCCCC2=CC=CC=C2)=N1
C34H45NO2
null
null
3-cyclopropyl-2,5-diethyl-4-[(4-methoxyphenyl)methoxy]-6-(8-phenyloctyl)pyridine
null
null
null
InChI=1S/C26H26F3N5O2S/c1-4-15-7-6-8-20(34-25(35)33(3)31-32-34)19(15)14-36-21-12-11-17(13-18(21)16-9-10-16)23-24(26(27,28)29)37-22(5-2)30-23/h6-8,11-13,16H,4-5,9-10,14H2,1-3H3
AXLCCZPITJKXNW-UHFFFAOYSA-N
CCC1=NC(=C(S1)C(F)(F)F)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1
C26H26F3N5O2S
null
null
1-[2-({2-cyclopropyl-4-[2-ethyl-5-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H21FN2O2S/c17-15-2-1-13-4-8-19-16(13)14(15)11-18-7-3-12-5-9-22(20,21)10-6-12/h1-2,4,8,12,18-19H,3,5-7,9-11H2
AXLHUAZZKWQFST-UHFFFAOYSA-N
C1CS(=O)(=O)CCC1CCNCC2=C(C=CC3=C2NC=C3)F
C16H21FN2O2S
C1CS(=O)(=O)CCC1CCNCC2=C(C=CC3=C2NC=C3)F
2-(1,1-dioxothian-4-yl)-N-[(6-fluoro-1H-indol-7-yl)methyl]ethanamine
4-(2-{[(6-fluoro-1H-indol-7-yl)methyl]amino}ethyl)-1λ⁶-thiane-1,1-dione
null
null
null
InChI=1S/C25H22O2S2Si/c1-5-30(4)24-14-18(22-8-6-10-28-22)20(26-2)12-16(24)17-13-21(27-3)19(15-25(17)30)23-9-7-11-29-23/h5-15H,1H2,2-4H3
AXLIRXBBSAFUHA-UHFFFAOYSA-N
COC1=C(C=C2C(=C1)C1=CC(OC)=C(C=C1[Si]2(C)C=C)C1=CC=CS1)C1=CC=CS1
C25H22O2S2Si
null
null
8-ethenyl-4,12-dimethoxy-8-methyl-5,11-bis(thiophen-2-yl)-8-silatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C26H33BrFNS2/c1-4-6-8-12-22(11-7-5-2)31-26(29-21-16-15-20(3)24(28)19-21)17-18-30-25-14-10-9-13-23(25)27/h9-10,13-19,22H,4-8,11-12H2,1-3H3/b18-17+,29-26?
AXLKENNNBRWXOM-QRJXPUAXSA-N
CCCCCC(CCCC)SC(\C=C\SC1=C(Br)C=CC=C1)=NC1=CC(F)=C(C)C=C1
C26H33BrFNS2
null
null
(2E)-3-[(2-bromophenyl)sulfanyl]-1-(decan-5-ylsulfanyl)-N-(3-fluoro-4-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C17H16N2O5/c1-24-16(20)11-12-18(14-5-3-2-4-6-14)17(21)13-7-9-15(10-8-13)19(22)23/h2-10H,11-12H2,1H3
AXLOBDNRFOPVQH-UHFFFAOYSA-N
COC(=O)CCN(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
C17H16N2O5
COC(=O)CCN(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
methyl 3-(N-(4-nitrobenzoyl)anilino)propanoate
methyl 3-[1-(4-nitrophenyl)-N-phenylformamido]propanoate
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0000036","CHEMONTID:0000321","CHEMONTID:0004612","CHEMONTID:0001664","CHEMONTID:0003416","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0001137","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0003865","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000027...
{"ca":1,"jp":2,"us":5}
null
InChI=1S/C27H23F2N5O3S/c1-30-26-20-10-12-32(23-9-8-19(16-22(23)29)33-11-4-5-13-38(33,36)37)27(35)25(20)34(31-26)24-15-18-7-3-2-6-17(18)14-21(24)28/h2-3,6-10,12,14-16H,4-5,11,13H2,1H3,(H,30,31)
AXLOYDKIASALPG-UHFFFAOYSA-N
CNC1=NN(C2=C1C=CN(C2=O)C1=C(F)C=C(C=C1)N1CCCC[S]1(=O)=O)C1=CC2=C(C=CC=C2)C=C1F
C27H23F2N5O3S
null
null
2-{3-fluoro-4-[1-(3-fluoronaphthalen-2-yl)-3-(methylamino)-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}-1λ⁶,2-thiazinane-1,1-dione
null
null
null
InChI=1S/C36H30N2O2P2/c37-27-21-23-35(41(39,29-13-5-1-6-14-29)30-15-7-2-8-16-30)33(25-27)34-26-28(38)22-24-36(34)42(40,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-26H,37-38H2
AXLSQGGUZIEJKH-UHFFFAOYSA-N
NC1=CC(C2=C(C=CC(N)=C2)[P](=O)(C2=CC=CC=C2)C2=CC=CC=C2)=C(C=C1)[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1
C36H30N2O2P2
null
null
6,6'-bis(diphenylphosphoroso)-[1,1'-biphenyl]-3,3'-diamine
null
null
null
InChI=1S/C21H21ClFN5O3.H3N/c1-21(2,3)20-26-18(31-27-20)12-8-6-7-11(9-12)15-14(23)16(24-10-28(4)5)13(22)17(25-15)19(29)30;/h6-10H,1-5H3,(H,29,30);1H3
AXLSTEAUVCYYTN-UHFFFAOYSA-N
N.CN(C)C=NC1=C(Cl)C(=NC(C2=CC(=CC=C2)C2=NC(=NO2)C(C)(C)C)=C1F)C(O)=O
C21H24ClFN6O3
N.CN(C)C=NC1=C(Cl)C(=NC(C2=CC(=CC=C2)C2=NC(=NO2)C(C)(C)C)=C1F)C(O)=O
null
6-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-3-chloro-4-{[(dimethylamino)methylidene]amino}-5-fluoropyridine-2-carboxylic acid amine
null
null
null
InChI=1S/C33H23BN2S/c1-22-20-28-31-29(21-22)36(24-14-6-3-7-15-24)32-25-16-8-11-19-30(25)37-33(32)34(31)26-17-9-10-18-27(26)35(28)23-12-4-2-5-13-23/h2-21H,1H3/i1D3,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D
AXLXUUSDXXZJMS-USSCIVLESA-N
[2H]C1=C(C(=C(C(=C1[2H])[2H])N2C3=CC(=CC4=C3B(C5=C(C(=C(C(=C5N4C6=C(C(=C(C(=C6[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])C7=C2C8=C(C(=C(C(=C8S7)[2H])[2H])[2H])[2H])C([2H])([2H])[2H])[2H])[2H]
C33H23BN2S
B12C3=CC=CC=C3N(C4=C1C(=CC(=C4)C)N(C5=C2SC6=CC=CC=C65)C7=CC=CC=C7)C8=CC=CC=C8
3,4,5,6,17,18,19,20-octadeuterio-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene
11-(²H₃)methyl-8,14-bis[(2,3,4,5,6-²H₅)phenyl](3,4,5,6,17,18,19,20-²H₈)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.0²,⁷.0⁹,²⁴.0¹⁵,²³.0¹⁶,²¹]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene
null
null
null
InChI=1S/C10H8N6.CNS.Cu/c1-5-11-15(7-1)9-3-4-10(14-13-9)16-8-2-6-12-16;2-1-3;/h1-8H;;/q;-1;+1
AXLYSPMLXKPOFK-UHFFFAOYSA-N
S=C=[N-][Cu+]1[N]2=CC=CN2C2=CC=C(N=[N]12)N1C=CC=N1
C11H8CuN7S
null
null
null
null
null
null
InChI=1S/C21H18BrClN6O3/c1-4-13-6-5-7-16(29-21(30)27(2)25-26-29)15(13)12-32-17-9-8-14(10-18(17)31-3)28-11-19(23)24-20(28)22/h4-11H,1,12H2,2-3H3
AXMAYCDEWYBPEK-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=CC(=C1)N1C=C(Cl)N=C1Br
C21H18BrClN6O3
null
null
1-(2-{[4-(2-bromo-4-chloro-1H-imidazol-1-yl)-2-methoxyphenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H12F3N5O3S/c1-22-11(23-7-10(21-8-23)15(16,17)18)6-20-13(14(22)24)12-9(27(2,25)26)4-3-5-19-12/h3-8H,1-2H3
AXMDBGGPZXRYSD-UHFFFAOYSA-N
CN1C(=CN=C(C1=O)C1=C(C=CC=N1)[S](C)(=O)=O)N1C=NC(=C1)C(F)(F)F
C15H12F3N5O3S
null
null
3-(3-methanesulfonylpyridin-2-yl)-1-methyl-6-[4-(trifluoromethyl)-1H-imidazol-1-yl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C33H33N5O4/c1-5-40-31-13-9-12-30(38-33(39)37(4)35-36-38)29(31)22-41-27-19-16-24(3)28(20-27)32(26-10-7-6-8-11-26)34-42-21-25-17-14-23(2)15-18-25/h6-20H,5,21-22H2,1-4H3
AXMDBKBHRQCUEO-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(C(=NOCC2=CC=C(C)C=C2)C2=CC=CC=C2)=C(C)C=C1
C33H33N5O4
null
null
1-(3-ethoxy-2-{[4-methyl-3-({[(4-methylphenyl)methoxy]imino}(phenyl)methyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H15Cl2F4N3O5/c1-9(20(33)34-2)30-19(32)17-11-3-4-35-18(11)12(8-29-17)15-7-21(36-31-15,22(26,27)28)10-5-13(23)16(25)14(24)6-10/h3-6,8-9H,7H2,1-2H3,(H,30,32)/t9-,21?/m0/s1
AXMJWRVERZRDMG-BZEUWDEWSA-N
COC(=O)[C@H](C)NC(=O)C1=C2C=COC2=C(C=N1)C1=NOC(C1)(C1=CC(Cl)=C(F)C(Cl)=C1)C(F)(F)F
C22H15Cl2F4N3O5
null
null
methyl (2S)-2-({7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]furo[3,2-c]pyridin-4-yl}formamido)propanoate
null
null
null
InChI=1S/C21H19Cl2N5O/c1-4-5-6-15-7-9-18(25-12-15)20(21(2,3)28-14-24-13-26-28)27-29-19-10-8-16(22)11-17(19)23/h7-14H,4H2,1-3H3
AXMKNZCDQDDPTM-UHFFFAOYSA-N
CCC#CC1=CC=C(N=C1)C(=NOC1=C(Cl)C=C(Cl)C=C1)C(C)(C)N1C=NC=N1
C21H19Cl2N5O
CCC#CC1=CC=C(N=C1)C(=NOC1=C(Cl)C=C(Cl)C=C1)C(C)(C)N1C=NC=N1
null
{1-[5-(but-1-yn-1-yl)pyridin-2-yl]-2-methyl-2-(1H-1,2,4-triazol-1-yl)propylidene}(2,4-dichlorophenoxy)amine
null
null
null
InChI=1S/2C38H32O2P2.2BrH.2Br.2Ru/c2*1-39-33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)38-34(40-2)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;;;;;;/h2*3-28H,1-2H3;2*1H;;;;/q;;;;2*-1;2*+2/p-2
AXMOJOQSRYTOGI-UHFFFAOYSA-L
COC1=C2C3=C(OC)C=CC=C3[P](C3=CC=CC=C3)(C3=CC=CC=C3)[Ru++]3([Br-])([Br-][Ru++]4([Br-])([Br-]3)[P](C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC(OC)=C3C3=C(OC)C=CC=C3[P]4(C3=CC=CC=C3)C3=CC=CC=C3)[P](C3=CC=CC=C3)(C3=CC=CC=C3)C2=CC=C1
C76H64Br4O4P4Ru2
null
null
null
null
null
null
InChI=1S/C18H14F3N3O6/c1-3-28-16(26)9(2)29-17(27)10-4-5-12-11(6-10)15(23-30-12)24-8-22-13(7-14(24)25)18(19,20)21/h4-9H,3H2,1-2H3
AXMRDSRYNOBPSL-UHFFFAOYSA-N
CCOC(=O)C(C)OC(=O)C1=CC=C2ON=C(N3C=NC(=CC3=O)C(F)(F)F)C2=C1
C18H14F3N3O6
null
null
ethyl 2-{3-[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]-1,2-benzoxazole-5-carbonyloxy}propanoate
null
null
null
InChI=1S/C27H32ClN5O4/c1-32-23(34)13-12-22(31-27(37)30-21-10-6-19(7-11-21)25(29)35)24(32)26(36)33-14-2-3-18(16-33)15-17-4-8-20(28)9-5-17/h4-11,18,22,24H,2-3,12-16H2,1H3,(H2,29,35)(H2,30,31,37)
AXMRMQLJNKMFSY-UHFFFAOYSA-N
CN1C(C(CCC1=O)NC(=O)NC1=CC=C(C=C1)C(N)=O)C(=O)N1CCCC(CC2=CC=C(Cl)C=C2)C1
C27H32ClN5O4
null
null
4-{[(2-{3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl}-1-methyl-6-oxopiperidin-3-yl)carbamoyl]amino}benzamide
null
null
null
InChI=1S/C21H15F7I2N4O/c1-32-18(22)16(17(31-32)21(26,27)28)19(35)34(12-2-3-12)8-10-6-14(30)15(7-13(10)29)33-5-4-11(9-33)20(23,24)25/h4-7,9,12H,2-3,8H2,1H3
AXMSBBAWQITXRE-UHFFFAOYSA-N
CN1N=C(C(C(=O)N(CC2=C(I)C=C(N3C=CC(=C3)C(F)(F)F)C(I)=C2)C2CC2)=C1F)C(F)(F)F
C21H15F7I2N4O
null
null
N-cyclopropyl-N-({2,5-diiodo-4-[3-(trifluoromethyl)-1H-pyrrol-1-yl]phenyl}methyl)-5-fluoro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C8H17N3O/c1-8(2,3)10-6-11(5)7(12)9-4/h6H,1-5H3,(H,9,12)/b10-6+
AXMUTCQRCJBOHB-UXBLZVDNSA-N
CNC(=O)N(C)\C=N\C(C)(C)C
C8H17N3O
CNC(=O)N(C)C=NC(C)(C)C
null
3-[(1E)-(tert-butylimino)methyl]-1,3-dimethylurea
{"alternativeParents":["CHEMONTID:0003633","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000517","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMO...
null
null
InChI=1S/C27H44Br2O/c1-17(2)9-8-10-18(3)19-11-12-20-22-21(13-16-25(19,20)4)26(5)14-6-7-15-27(26,29)24(28)23(22)30/h17-22,24H,6-16H2,1-5H3/t18-,19-,20+,21+,22+,24+,25-,26-,27-/m1/s1
AXNAEFOBBJYBCP-LEINGWEOSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)[C@H](Br)[C@]4(Br)CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
C27H44Br2O
[H]C1(CCC2([H])C3([H])C(=O)C(Br)C4(Br)CCCCC4(C)C3([H])CCC12C)C(C)CCCC(C)C
null
(1R,3aS,3bS,5S,5aS,9aR,9bS,11aR)-5,5a-dibromo-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-4-one
null
null
null
InChI=1S/C28H29ClF6N6O10S/c1-11(42)17-18(28(33,34)35)38-41(19-14(29)6-12(8-36-19)27(30,31)32)20(17)37-24(47)50-23(21(52)39(5)10-16(44)45)49-22(46)15-7-13(43)9-40(15)25(48)51-26(2,3)4/h6,8,13,15,23,43H,7,9-10H2,1-5H3,(H,37,47)(H,44,45)
AXNARTAVBARPDD-UHFFFAOYSA-N
CN(CC(O)=O)C(=S)C(OC(=O)NC1=C(C(C)=O)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(F)(F)F)OC(=O)C1CC(O)CN1C(=O)OC(C)(C)C
C28H29ClF6N6O10S
null
null
2-{2-[({4-acetyl-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-{1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carbonyloxy}-N-methylethanethioamido}acetic acid
null
null
null
InChI=1S/C18H23N3O3/c1-18(2,3)24-17(23)21-8-6-20(7-9-21)14-10-13-11-15(22)4-5-16(13)19-12-14/h4-5,10-12,22H,6-9H2,1-3H3
AXNCHXJXVYQGFK-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCN(CC1)C2=CN=C3C=CC(=CC3=C2)O
C18H23N3O3
CC(C)(C)OC(=O)N1CCN(CC1)C2=CN=C3C=CC(=CC3=C2)O
tert-butyl 4-(6-hydroxyquinolin-3-yl)piperazine-1-carboxylate
tert-butyl 4-(6-hydroxyquinolin-3-yl)piperazine-1-carboxylate
null
{"cn":2,"us":4}
null
InChI=1S/C17H14N2O3S/c1-2-12-16(15-13(20)8-22-9-14(15)21)23-17(19-12)11-5-3-10(7-18)4-6-11/h3-6,20H,2,8-9H2,1H3
AXNGGORIPIXJIA-UHFFFAOYSA-N
CCC1=C(SC(=N1)C1=CC=C(C=C1)C#N)C1=C(O)COCC1=O
C17H14N2O3S
null
null
4-[4-ethyl-5-(5-hydroxy-3-oxo-3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]benzonitrile
null
null
null
InChI=1S/C22H13NOS/c23-14-17-13-18(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)21-19(25)11-12-24-22(17)21/h1-13H
AXNHAQJXZZAIEX-UHFFFAOYSA-N
S=C1C=COC2=C(C=C(C3=CC=CC=C3)C(C3=CC=CC=C3)=C12)C#N
C22H13NOS
null
null
5,6-diphenyl-4-sulfanylidene-4H-chromene-8-carbonitrile
null
null
null
InChI=1S/C21H37NO2/c1-7-11-12-13-14-16(5)20-19(10-4)22-18(9-3)17(8-2)21(20)24-15-23-6/h16H,7-15H2,1-6H3
AXNLWJRGTYFXNJ-UHFFFAOYSA-N
CCCCCCC(C)C1=C(CC)N=C(CC)C(CC)=C1OCOC
C21H37NO2
null
null
2,3,6-triethyl-4-(methoxymethoxy)-5-(octan-2-yl)pyridine
null
null
null
InChI=1S/C20H20BrN3O5S/c1-10-6-11(2)15(7-14(10)13-8-22-18(21)23-9-13)20(24(27)28)16(25)12(3)30(29)19(4,5)17(20)26/h6-9,12H,1-5H3
AXNNWPBYTOKBEQ-UHFFFAOYSA-N
CC1C(=O)C(C2=CC(=C(C)C=C2C)C2=CN=C(Br)N=C2)(C(=O)C(C)(C)[S]1=O)[N](=O)=O
C20H20BrN3O5S
null
null
4-[5-(2-bromopyrimidin-5-yl)-2,4-dimethylphenyl]-2,2,6-trimethyl-4-nitro-1λ⁴-thiane-1,3,5-trione
null
null
null
InChI=1S/C39H64N4O4/c1-23(2)40(24(3)4)35(44)33(36(45)41(25(5)6)26(7)8)17-31-19-39(20-31)21-32(22-39)18-34(37(46)42(27(9)10)28(11)12)38(47)43(29(13)14)30(15)16/h23-30H,19-22H2,1-16H3
AXNOMLFBZVOODO-UHFFFAOYSA-N
CC(C)N(C(C)C)C(=O)C(=C=C1CC2(C1)CC(C2)=C=C(C(=O)N(C(C)C)C(C)C)C(=O)N(C(C)C)C(C)C)C(=O)N(C(C)C)C(C)C
C39H64N4O4
null
null
2-[(6-{2,2-bis[bis(propan-2-yl)carbamoyl]eth-1-en-1-ylidene}spiro[3.3]heptan-2-ylidene)methylidene]-N,N,N',N'-tetrakis(propan-2-yl)propanediamide
null
null
null
InChI=1S/C21H26N2O4/c1-26-20(24)16-10-12-18(22-14-16)8-6-4-3-5-7-9-19-13-11-17(15-23-19)21(25)27-2/h10-15H,3-9H2,1-2H3
AXNOUISEDWEMQH-UHFFFAOYSA-N
COC(=O)C1=CN=C(C=C1)CCCCCCCC2=NC=C(C=C2)C(=O)OC
C21H26N2O4
COC(=O)C1=CN=C(C=C1)CCCCCCCC2=NC=C(C=C2)C(=O)OC
methyl 6-[7-(5-methoxycarbonyl-2-pyridinyl)heptyl]pyridine-3-carboxylate
methyl 6-{7-[5-(methoxycarbonyl)pyridin-2-yl]heptyl}pyridine-3-carboxylate
null
null
null
InChI=1S/C19H21N3O2S/c1-25-15-4-2-13(3-5-15)12-22-19(24)17-16(8-11-21-18(17)23)14-6-9-20-10-7-14/h2-7,9-10,16-17H,8,11-12H2,1H3,(H,21,23)(H,22,24)
AXNQGFFLBBCASJ-UHFFFAOYSA-N
CSC1=CC=C(CNC(=O)C2C(CCNC2=O)C2=CC=NC=C2)C=C1
C19H21N3O2S
null
null
N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-4-(pyridin-4-yl)piperidine-3-carboxamide
null
null
null
InChI=1S/C27H27F3N4O4S/c1-4-34(39(37,38)19-9-6-5-7-10-19)16-27(25(35)31-22-12-8-11-21(28)17(22)2)20(15-33(3)26(27)36)18-13-23(29)32-24(30)14-18/h5-14,20H,4,15-16H2,1-3H3,(H,31,35)
AXNRCGUZEJKXSK-UHFFFAOYSA-N
CCN(CC1(C(CN(C)C1=O)C1=CC(F)=NC(F)=C1)C(=O)NC1=C(C)C(F)=CC=C1)[S](=O)(=O)C1=CC=CC=C1
C27H27F3N4O4S
null
null
4-(2,6-difluoropyridin-4-yl)-3-[(N-ethylbenzenesulfonamido)methyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C29H27ClF3N5O3.ClH/c1-41-26(39)17-25-23-14-18(27(34)40)8-9-24(23)35-28(38(25)22-7-2-4-19(15-22)29(31,32)33)37-12-10-36(11-13-37)21-6-3-5-20(30)16-21;/h2-9,14-16,25H,10-13,17H2,1H3,(H2,34,40);1H
AXNRKQHLEWKKPE-UHFFFAOYSA-N
Cl.COC(=O)CC1N(C2=CC(=CC=C2)C(F)(F)F)C(=NC2=CC=C(C=C12)C(N)=O)N1CCN(CC1)C1=CC(Cl)=CC=C1
C29H28Cl2F3N5O3
null
null
methyl 2-{6-carbamoyl-2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-4-yl}acetate hydrochloride
null
null
null
InChI=1S/C29H19Cl2F2N5O3S/c30-17-9-5-15(6-10-17)22-13-21(36-38(22)27(40)29(32,33)14-23-35-28(41)42-37-23)25-24(16-7-11-18(31)12-8-16)19-3-1-2-4-20(19)34-26(25)39/h1-12,22H,13-14H2,(H,34,39)(H,35,37,41)
AXNROSMMPHOHAC-UHFFFAOYSA-N
C1C(N(N=C1C2=C(C3=CC=CC=C3NC2=O)C4=CC=C(C=C4)Cl)C(=O)C(CC5=NSC(=O)N5)(F)F)C6=CC=C(C=C6)Cl
C29H19Cl2F2N5O3S
C1C(N(N=C1C2=C(C3=CC=CC=C3NC2=O)C4=CC=C(C=C4)Cl)C(=O)C(CC5=NSC(=O)N5)(F)F)C6=CC=C(C=C6)Cl
3-[3-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-2,2-difluoro-3-oxopropyl]-4H-1,2,4-thiadiazol-5-one
4-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[2,2-difluoro-3-(5-oxo-4,5-dihydro-1,2,4-thiadiazol-3-yl)propanoyl]-4,5-dihydro-1H-pyrazol-3-yl]-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C11H7F3O2S.C6H8ClN5O2S/c1-16-10(15)9-4-6-2-3-7(11(12,13)14)5-8(6)17-9;1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2-5H,1H3;2H,3H2,1H3,(H2,8,10,11)
AXNSMPMXVVGBKL-UHFFFAOYSA-N
CN\C(NCC1=CN=C(Cl)S1)=N/[N](=O)=O.COC(=O)C1=CC2=CC=C(C=C2S1)C(F)(F)F
C17H15ClF3N5O4S2
null
null
(E)-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-methyl-N''-nitroguanidine; methyl 6-(trifluoromethyl)-1-benzothiophene-2-carboxylate
null
null
null
InChI=1S/C21H26IN5O2S/c1-3-6-14-7-5-10-19(27-21(28)26(2)24-25-27)17(14)12-29-20-23-18(13-30-20)15-8-4-9-16(22)11-15/h5,7,10,13,15-16H,3-4,6,8-9,11-12H2,1-2H3
AXNUXAUUAPYUFO-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1CCCC(I)C1
C21H26IN5O2S
null
null
1-[2-({[4-(3-iodocyclohexyl)-1,3-thiazol-2-yl]oxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H15NO5/c1-3-19-12(16)9-7-10(15)11(13(17)18-2)8(9)5-4-6-14/h7,9,15H,3-5H2,1-2H3
AXNZXDIZJUOXEO-UHFFFAOYSA-N
CCOC(=O)C1C=C(O)C(C(=O)OC)=C1CCC#N
C13H15NO5
null
null
3-ethyl 1-methyl 2-(2-cyanoethyl)-5-hydroxycyclopenta-1,4-diene-1,3-dicarboxylate
null
null
null
InChI=1S/C18H19ClN2O5/c1-5-24-21-17(18(22)23-4)26-15-10-14(11(2)8-12(15)3)25-16-9-13(19)6-7-20-16/h6-10H,5H2,1-4H3/b21-17-
AXOACYXXRUIBEG-FXBPSFAMSA-N
CCO\N=C(/OC1=CC(OC2=CC(Cl)=CC=N2)=C(C)C=C1C)C(=O)OC
C18H19ClN2O5
null
null
methyl (2Z)-2-{5-[(4-chloropyridin-2-yl)oxy]-2,4-dimethylphenoxy}-2-(ethoxyimino)acetate
null
null
null
InChI=1S/C24H24N2O7/c1-3-32-24(29)22-18(13-27)25-15(2)20(23(28)33-14-16-9-5-4-6-10-16)21(22)17-11-7-8-12-19(17)26(30)31/h4-12,21,25,27H,3,13-14H2,1-2H3
AXOBHROLRHVFQK-UHFFFAOYSA-N
CCOC(=O)C1=C(CO)NC(C)=C(C1C1=C(C=CC=C1)[N](=O)=O)C(=O)OCC1=CC=CC=C1
C24H24N2O7
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2[N+](=O)[O-])C(=O)OCC3=CC=CC=C3)C)CO
5-O-benzyl 3-O-ethyl 2-(hydroxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
3-benzyl 5-ethyl 6-(hydroxymethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
{"alternativeParents":["CHEMONTID:0001562","CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0000346","CHEMONTID:0003626","CHEMONTID:0003890","CHEMONTID:0001508","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0000470","CHEMONTID:0002228","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":1,"us":5}
null
InChI=1S/C48H30N4S/c1-2-9-46-40(7-1)41-30-45(51-42-8-4-10-47(53-46)48(41)42)34-17-15-32(16-18-34)38-6-3-5-37(27-38)31-11-13-33(14-12-31)39-28-43(35-19-23-49-24-20-35)52-44(29-39)36-21-25-50-26-22-36/h1-30H
AXOCAVJPEQUEKU-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=C3C1=CC=CC3=NC(=C2)C1=CC=C(C=C1)C1=CC(=CC=C1)C1=CC=C(C=C1)C1=CC(=NC(=C1)C1=CC=NC=C1)C1=CC=NC=C1
C48H30N4S
null
null
15-(4-{4'-[6-(pyridin-4-yl)-[2,4'-bipyridin]-4-yl]-[1,1'-biphenyl]-3-yl}phenyl)-8-thia-14-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene
null
null
null
InChI=1S/C43H46N8O10/c44-29(17-23-20-45-30-10-4-1-7-26(23)30)39(56)48-33(13-15-37(52)53)40(57)50-35(18-24-21-46-31-11-5-2-8-27(24)31)42(59)49-34(14-16-38(54)55)41(58)51-36(43(60)61)19-25-22-47-32-12-6-3-9-28(25)32/h1-12,20-22,29,33-36,45-47H,13-19,44H2,(H,48,56)(H,49,59)(H,50,57)(H,51,58)(H,52,53)(H,54,55)(H,60,61)/t29...
AXOIVQSDVNTNQS-JCXBGQGISA-N
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)O)N
C43H46N8O10
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCC(=O)O)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)O)N
(4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-4-carboxybutanamido]-3-(1H-indol-3-yl)propanamido]-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C20H29N5O2/c1-7-24(5)14-21-19-8-17(4)20(9-16(19)3)27-13-18(23-26-6)12-25-11-15(2)10-22-25/h8-11,14H,7,12-13H2,1-6H3
AXOKXZCDBXRMDY-UHFFFAOYSA-N
CCN(C)C=NC1=CC(C)=C(OCC(CN2C=C(C)C=N2)=NOC)C=C1C
C20H29N5O2
null
null
N-ethyl-N'-{4-[2-(methoxyimino)-3-(4-methyl-1H-pyrazol-1-yl)propoxy]-2,5-dimethylphenyl}-N-methylmethanimidamide
null
null
null
InChI=1S/C30H38N8O5S/c1-34(27(39)20-35-13-3-4-14-35)22-9-15-36(16-10-22)37-17-11-24-28(21-6-5-12-32-19-21)33-38(29(24)30(37)40)25-8-7-23(43-2)18-26(25)44(31,41)42/h5-8,12,18-19,22H,3-4,9-11,13-17,20H2,1-2H3,(H2,31,41,42)
AXOLYNWBBPJWIO-UHFFFAOYSA-N
COC1=CC(=C(C=C1)N1N=C(C2=C1C(=O)N(CC2)N1CCC(CC1)N(C)C(=O)CN1CCCC1)C1=CN=CC=C1)[S](N)(=O)=O
C30H38N8O5S
null
null
N-{1-[1-(4-methoxy-2-sulfamoylphenyl)-7-oxo-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]piperidin-4-yl}-N-methyl-2-(pyrrolidin-1-yl)acetamide
null
null
null
InChI=1S/C69H97N17O24S/c1-33(2)23-43(79-66(106)50(31-88)85-67(107)49(30-87)84-57(97)34(3)75-58(98)40(70)32-111)59(99)74-29-54(94)76-44(24-36-11-7-5-8-12-36)62(102)81-46(27-53(73)93)64(104)77-41(19-21-51(71)91)60(100)82-47(28-55(95)96)65(105)86-56(35(4)89)68(108)78-42(20-22-52(72)92)61(101)80-45(25-38-15-17-39(90)18-16-...
AXOMJWDMUHSKDA-XFQWICAFSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C69H97N17O24S
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-methylpentanamido]acetamido}-3-phenylpropanamido]-3-carbamoylpropanamido]-4-carbamoylbutanamido]-3-{[(1S,2R)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-carboxy-2...
null
null
null
InChI=1S/C47H30N4/c1-4-17-31(18-5-1)42-34-23-10-12-25-36(34)43(37-26-13-11-24-35(37)42)39-28-16-30-41-44(39)38-27-14-15-29-40(38)51(41)47-49-45(32-19-6-2-7-20-32)48-46(50-47)33-21-8-3-9-22-33/h1-30H
AXORWFNUYRYHEX-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=NC(=N1)N1C2=CC=CC=C2C2=C(C=CC=C12)C1=C2C=CC=CC2=C(C2=CC=CC=C2)C2=C1C=CC=C2)C1=CC=CC=C1
C47H30N4
null
null
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(10-phenylanthracen-9-yl)-9H-carbazole
null
null
null
InChI=1S/C21H21N5O3S/c1-29-13-17-3-2-8-25(17)19-7-5-15(11-22-19)14-4-6-18-16(9-14)12-23-26(18)21-10-20(27)24-30(21)28/h4-7,9-12,17H,2-3,8,13H2,1H3,(H,24,27)
AXOSZXHDGRVUGS-UHFFFAOYSA-N
COCC1CCCN1C2=NC=C(C=C2)C3=CC4=C(C=C3)N(N=C4)C5=CC(=O)NS5=O
C21H21N5O3S
COCC1CCCN1C2=NC=C(C=C2)C3=CC4=C(C=C3)N(N=C4)C5=CC(=O)NS5=O
5-[5-[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one
5-(5-{6-[2-(methoxymethyl)pyrrolidin-1-yl]pyridin-3-yl}-1H-indazol-1-yl)-2,3-dihydro-1λ⁴,2-thiazole-1,3-dione
null
null
null
InChI=1S/C27H29N5O4S/c33-37(34,32-12-15-35-16-13-32)22-10-8-20(9-11-22)25-23(19-5-2-1-3-6-19)24-26(29-18-30-27(24)31-25)28-17-21-7-4-14-36-21/h1-3,5-6,8-11,18,21H,4,7,12-17H2,(H2,28,29,30,31)/t21-/m0/s1
AXOVZVJKUVEREI-NRFANRHFSA-N
O=[S](=O)(N1CCOCC1)C1=CC=C(C=C1)C1=C(C2=C(NC[C@@H]3CCCO3)N=CN=C2N1)C1=CC=CC=C1
C27H29N5O4S
O=S(=O)(N1CCOCC1)C1=CC=C(C=C1)C1=C(C2=C(NCC3CCCO3)N=CN=C2N1)C1=CC=CC=C1
null
6-[4-(morpholine-4-sulfonyl)phenyl]-N-{[(2S)-oxolan-2-yl]methyl}-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
null
null
null
InChI=1S/C94H148N32O31/c1-11-42(3)70(124-85(150)58(31-50-19-14-13-15-20-50)117-84(149)61(35-67(135)136)116-74(139)44(5)110-81(146)57(32-51-24-26-53(131)27-25-51)119-90(155)73(49(10)130)126-86(151)69(96)47(8)128)88(153)112-45(6)75(140)122-63(40-127)77(142)107-38-65(133)114-55(22-17-29-105-93(99)100)80(145)125-72(48(9)12...
AXOXZJJMUVSZQY-OCDBTFLZSA-N
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C...
C94H148N32O31
CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CO)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)N
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]am...
(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-{[(2S,3R)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3R)-2-{[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxypropylidene]...
null
{"us":5}
null
InChI=1S/2C51H89BP3.2Fe.H4N2.H2N2/c2*1-8-22-45(23-9-1)36-53(37-46-24-10-2-11-25-46)42-52(51-34-20-7-21-35-51,43-54(38-47-26-12-3-13-27-47)39-48-28-14-4-15-29-48)44-55(40-49-30-16-5-17-31-49)41-50-32-18-6-19-33-50;;;2*1-2/h2*7,20-21,34-35,45-50H,1-6,8-19,22-33,36-44H2;;;1-2H2;1-2H/q2*-1;;;+2;
AXPAQDGHJUSKCA-UHFFFAOYSA-N
C(C1CCCCC1)[P]1(CC2CCCCC2)[CH2-][B+3]2([CH2-][P](CC3CCCCC3)(CC3CCCCC3)[Fe+]113([NH2][NH2][Fe+]4567[NH]1=[NH]34)[P](CC1CCCCC1)(CC1CCCCC1)[CH2-]2)[C-]1=CC=CC=C1.C(C1CCCCC1)[P]5(CC1CCCCC1)[CH2-][B+3]([CH2-][P]6(CC1CCCCC1)CC1CCCCC1)([CH2-][P]7(CC1CCCCC1)CC1CCCCC1)[C-]1=CC=CC=C1
C102H184B2Fe2N4P6
null
null
null
null
null
null
InChI=1S/C15H14O3/c1-10-7-12(15(18)9-13(10)16)14(17)8-11-5-3-2-4-6-11/h2-7,9,16,18H,8H2,1H3
AXPBMYVMPSKLMF-UHFFFAOYSA-N
CC1=CC(=C(C=C1O)O)C(=O)CC2=CC=CC=C2
C15H14O3
CC1=CC(=C(C=C1O)O)C(=O)CC2=CC=CC=C2
1-(2,4-dihydroxy-5-methylphenyl)-2-phenylethanone
1-(2,4-dihydroxy-5-methylphenyl)-2-phenylethan-1-one
null
null
null
InChI=1S/C27H18/c1-17-5-4-8-20-11-23-14-24-12-21-9-18-6-2-3-7-19(18)10-22(21)13-25(24)15-26(23)16-27(17)20/h2-16H,1H3
AXPCWUYPLXATRO-UHFFFAOYSA-N
CC1=CC=CC2=CC3=CC4=CC5=CC6=CC=CC=C6C=C5C=C4C=C3C=C12
C27H18
CC1=CC=CC2=CC3=CC4=CC5=CC6=CC=CC=C6C=C5C=C4C=C3C=C12
1-methylhexacene
1-methylhexacene
null
null
null
InChI=1S/C23H28BrN2O3P/c1-4-5-14-25-22-12-11-21(15-19(22)8-13-23(25)28)26(17(2)27)30(3,29)16-18-6-9-20(24)10-7-18/h6-7,9-12,15H,4-5,8,13-14,16H2,1-3H3
AXPGBGQOKXAOQJ-UHFFFAOYSA-N
CCCCN1C(=O)CCC2=CC(=CC=C12)N(C(C)=O)[P](C)(=O)CC1=CC=C(Br)C=C1
C23H28BrN2O3P
null
null
N-{[(4-bromophenyl)methyl](methyl)phosphoryl}-N-(1-butyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)acetamide
null
null
null
InChI=1S/C37H27BN2Si/c1-22-20-27-25-12-8-13-26-34-24-11-5-4-10-23(24)18-19-30(34)40(36(25)26)38-28-14-9-17-33-37(28)39(31(21-22)35(27)38)29-15-6-7-16-32(29)41(33,2)3/h4-21H,1-3H3
AXPGKSGYNXMBIJ-UHFFFAOYSA-N
B12C3=C4C(=CC=C3)[Si](C5=CC=CC=C5N4C6=CC(=CC(=C61)C7=CC=CC8=C7N2C9=C8C1=CC=CC=C1C=C9)C)(C)C
C37H27BN2Si
B12C3=C4C(=CC=C3)[Si](C5=CC=CC=C5N4C6=CC(=CC(=C61)C7=CC=CC8=C7N2C9=C8C1=CC=CC=C1C=C9)C)(C)C
7,7,17-trimethyl-14,35-diaza-7-sila-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene
7,7,17-trimethyl-14,35-diaza-7-sila-1-boradecacyclo[17.16.1.1²,⁶.1²⁰,²⁴.0⁸,¹³.0¹⁵,³⁶.0²⁵,³⁴.0²⁶,³¹.0¹⁴,³⁸.0³⁵,³⁷]octatriaconta-2,4,6(38),8,10,12,15,17,19(36),20(37),21,23,25,27,29,31,33-heptadecaene
null
null
null
InChI=1S/C22H34N2O4/c1-3-27-22(26)21(19(2)25)11-7-12-23-14-16-24(17-15-23)13-8-18-28-20-9-5-4-6-10-20/h4-6,9-10,21H,3,7-8,11-18H2,1-2H3
AXPHXEYQNWKDPE-UHFFFAOYSA-N
CCOC(=O)C(CCCN1CCN(CCCOC2=CC=CC=C2)CC1)C(C)=O
C22H34N2O4
null
null
ethyl 2-acetyl-5-[4-(3-phenoxypropyl)piperazin-1-yl]pentanoate
null
null
null
InChI=1S/C28H30F3N3O3/c1-32-26(35)25(19-7-5-4-6-8-19)34-16-15-22-21(17-24(36-2)27(33-22)37-3)23(34)14-11-18-9-12-20(13-10-18)28(29,30)31/h4-10,12-13,17,23,25H,11,14-16H2,1-3H3,(H,32,35)/t23-,25?/m0/s1
AXPJALWPWYOJLL-LFQPHHBNSA-N
CNC(=O)C(C1=CC=CC=C1)N2CCC3=NC(=C(C=C3[C@@H]2CCC4=CC=C(C=C4)C(F)(F)F)OC)OC
C28H30F3N3O3
CNC(=O)C(C1=CC=CC=C1)N2CCC3=NC(=C(C=C3C2CCC4=CC=C(C=C4)C(F)(F)F)OC)OC
2-[(5S)-2,3-dimethoxy-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N-methyl-2-phenylacetamide
2-[(5S)-2,3-dimethoxy-5-{2-[4-(trifluoromethyl)phenyl]ethyl}-5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl]-N-methyl-2-phenylacetamide
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0002363","CHEMONTID:0001857","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000102...
{"us":1,"wo":1}
null
InChI=1S/C23H21F4N7O3/c1-5-7-14-8-6-9-18(34-22(35)32(3)30-31-34)15(14)12-37-20-11-17(24)19(10-16(20)23(25,26)27)33-21(36-4)28-13(2)29-33/h5-11H,12H2,1-4H3
AXPOTBGLCMVESB-UHFFFAOYSA-N
COC1=NC(C)=NN1C1=CC(=C(OCC2=C(C=CC=C2C=CC)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C23H21F4N7O3
null
null
1-(2-{[5-fluoro-4-(5-methoxy-3-methyl-1H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(prop-1-en-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H21F3N2O5S/c1-4-12-26-20(27)17(18(31-32(3,28)29)19(25-26)30-5-2)14-10-6-8-13-9-7-11-15(16(13)14)21(22,23)24/h6-11H,4-5,12H2,1-3H3
AXPRLZDJTJPSQA-UHFFFAOYSA-N
CCCN1N=C(OCC)C(O[S](C)(=O)=O)=C(C1=O)C1=CC=CC2=C1C(=CC=C2)C(F)(F)F
C21H21F3N2O5S
null
null
3-ethoxy-6-oxo-1-propyl-5-[8-(trifluoromethyl)naphthalen-1-yl]-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C17H17N5O2S3/c1-17(2)7-9(8-17)24-21-12(13-20-15(18)27-22-13)14(23)26-16-19-10-5-3-4-6-11(10)25-16/h3-6,9H,7-8H2,1-2H3,(H2,18,20,22)/b21-12-
AXPSFLBKKRAYAY-MTJSOVHGSA-N
CC1(C)CC(C1)O\N=C(/C(=O)SC1=NC2=CC=CC=C2S1)C1=NSC(N)=N1
C17H17N5O2S3
CC1(C)CC(C1)ON=C(C(=O)SC1=NC2=CC=CC=C2S1)C1=NSC(N)=N1
S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3,3-dimethylcyclobutyl)oxyiminoethanethioate
(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-1-(1,3-benzothiazol-2-ylsulfanyl)-2-[(3,3-dimethylcyclobutoxy)imino]ethan-1-one
{"alternativeParents":["CHEMONTID:0004631","CHEMONTID:0002448","CHEMONTID:0000095","CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0001200","CHEMONTID:0003872","CHEMONTID:0000347","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"jp":1}
null
InChI=1S/C22H27N3O7/c1-4-5-9-23-19(29)16-18(28)17(20(30)24-11-15(26)27)22(32)25(21(16)31)14-8-6-7-13(10-14)12(2)3/h6-8,10,12,28,31H,4-5,9,11H2,1-3H3,(H,23,29)(H,24,30)(H,26,27)
AXPUYNOMQUYQJS-UHFFFAOYSA-N
CCCCNC(=O)C1=C(O)N(C2=CC(=CC=C2)C(C)C)C(=O)C(C(=O)NCC(O)=O)=C1O
C22H27N3O7
null
null
2-{[5-(butylcarbamoyl)-4,6-dihydroxy-2-oxo-1-[3-(propan-2-yl)phenyl]-1,2-dihydropyridin-3-yl]formamido}acetic acid
null
{"us":1}
null
InChI=1S/C22H21BrF2N6O2S2/c1-4-13-11-26-21(34-3)30(13)14-8-9-18(16(23)10-14)33-12-15-17(31-22(32)29(2)27-28-31)6-5-7-19(15)35-20(24)25/h5-11,20H,4,12H2,1-3H3
AXPXQPYJYUUSDF-UHFFFAOYSA-N
CCC1=CN=C(SC)N1C1=CC(Br)=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1
C22H21BrF2N6O2S2
null
null
1-[2-({2-bromo-4-[5-ethyl-2-(methylsulfanyl)-1H-imidazol-1-yl]phenoxy}methyl)-3-[(difluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H20F4N4O4S/c1-22(2,20(33)28-3)31-19(32)15-13(10-23(25,26)27)16(17-29-8-9-34-17)36-18(15)30-21(31)35-11-12-6-4-5-7-14(12)24/h4-9H,10-11H2,1-3H3,(H,28,33)
AXPYGFUZJDXORY-UHFFFAOYSA-N
CNC(=O)C(C)(C)N1C(=O)C2=C(SC(=C2CC(F)(F)F)C2=NC=CO2)N=C1OCC1=C(F)C=CC=C1
C23H20F4N4O4S
null
null
2-{2-[(2-fluorophenyl)methoxy]-6-(1,3-oxazol-2-yl)-4-oxo-5-(2,2,2-trifluoroethyl)-3H,4H-thieno[2,3-d]pyrimidin-3-yl}-N,2-dimethylpropanamide
null
null
null
InChI=1S/C10H19N5/c1-9(2)3-4-10(6-9,7-11)5-8-12-14-15-13-8/h3-7,11H2,1-2H3,(H,12,13,14,15)/t10-/m0/s1
AXPYNQKQGUJNSB-JTQLQIEISA-N
CC1(CC[C@@](C1)(CC2=NNN=N2)CN)C
C10H19N5
CC1(CCC(C1)(CC2=NNN=N2)CN)C
[(1R)-3,3-dimethyl-1-(2H-tetrazol-5-ylmethyl)cyclopentyl]methanamine
1-[(1R)-3,3-dimethyl-1-[(1H-1,2,3,4-tetrazol-5-yl)methyl]cyclopentyl]methanamine
{"alternativeParents":["CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003899","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0002449","substituents":["A...
{"ca":9,"cn":9,"ep":11,"gb":1,"jp":9,"us":5,"wo":10}
null
InChI=1S/C21H27BrN2O4/c1-5-24-18(25)15-16(19(24)26)21(11-12(3)4,20(27)28-6-2)23-17(15)13-9-7-8-10-14(13)22/h7-10,12,15-17,23H,5-6,11H2,1-4H3/t15-,16-,17-,21-/m1/s1
AXQALNJIQCMPFT-AUYMBGCUSA-N
[H][C@]12[C@H](N[C@@](CC(C)C)(C(=O)OCC)[C@@]1([H])C(=O)N(CC)C2=O)C1=C(Br)C=CC=C1
C21H27BrN2O4
null
null
ethyl (1R,3S,3aR,6aS)-3-(2-bromophenyl)-5-ethyl-1-(2-methylpropyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
null
null
null
InChI=1S/C21H26FN3O3/c1-4-21(12-18(25-28-21)14-9-13(3)10-15(22)11-14)20(27)24-17-8-6-7-16(17)19(26)23-5-2/h6,8-11,16-17H,4-5,7,12H2,1-3H3,(H,23,26)(H,24,27)
AXQCLATUNWDEGJ-UHFFFAOYSA-N
CCNC(=O)C1CC=CC1NC(=O)C1(CC)CC(=NO1)C1=CC(C)=CC(F)=C1
C21H26FN3O3
null
null
5-ethyl-N-[5-(ethylcarbamoyl)cyclopent-2-en-1-yl]-3-(3-fluoro-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C26H30/c1-17(2)25-21(15-19-9-5-7-11-23(19)25)13-14-22-16-20-10-6-8-12-24(20)26(22)18(3)4/h5-12,17-18H,13-16H2,1-4H3
AXQGFURBOAWPGW-UHFFFAOYSA-N
CC(C)C1=C(CCC2=C(C(C)C)C3=CC=CC=C3C2)CC2=CC=CC=C12
C26H30
CC(C)C1=C(CC2=CC=CC=C21)CCC3=C(C4=CC=CC=C4C3)C(C)C
3-propan-2-yl-2-[2-(3-propan-2-yl-1H-inden-2-yl)ethyl]-1H-indene
3-(propan-2-yl)-2-{2-[3-(propan-2-yl)-1H-inden-2-yl]ethyl}-1H-indene
null
null
null
InChI=1S/C25H21F3IN5O4S/c1-3-39(36,37)24-22(31-21-7-6-15(2)12-33(21)24)34-14-32(13-16-5-4-8-30-11-16)19-10-18(29)20(38-25(26,27)28)9-17(19)23(34)35/h4-12H,3,13-14H2,1-2H3
AXQKVBWNHDIPFC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(C)=CN12)N1CN(CC2=CN=CC=C2)C2=CC(I)=C(OC(F)(F)F)C=C2C1=O
C25H21F3IN5O4S
CCS(=O)(=O)C1=C(N=C2C=CC(C)=CN12)N1CN(CC2=CN=CC=C2)C2=CC(I)=C(OC(F)(F)F)C=C2C1=O
null
3-[3-(ethanesulfonyl)-6-methylimidazo[1,2-a]pyridin-2-yl]-7-iodo-1-[(pyridin-3-yl)methyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C22H25N5O3S/c1-22(2)13-26(7-8-30-22)15-3-4-19-18(9-15)17(5-6-24-19)21(29)25-11-20(28)27-14-31-12-16(27)10-23/h3-6,9,16H,7-8,11-14H2,1-2H3,(H,25,29)/t16-/m1/s1
AXQRAFHJUFSFAZ-MRXNPFEDSA-N
CC1(CN(CCO1)C2=CC3=C(C=CN=C3C=C2)C(=O)NCC(=O)N4CSC[C@H]4C#N)C
C22H25N5O3S
CC1(CN(CCO1)C2=CC3=C(C=CN=C3C=C2)C(=O)NCC(=O)N4CSCC4C#N)C
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2,2-dimethylmorpholin-4-yl)quinoline-4-carboxamide
N-{2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl}-6-(2,2-dimethylmorpholin-4-yl)quinoline-4-carboxamide
null
null
null
InChI=1S/C23H25BrN4O5S/c1-4-11-32-22-19(14-27(3)26-22)23(29)28(16-6-7-16)34(30,31)21-10-9-17(12-20(21)24)33-18-8-5-15(2)25-13-18/h5,8-10,12-14,16H,4,6-7,11H2,1-3H3
AXQREHZVNRBDOG-UHFFFAOYSA-N
CCCOC1=NN(C)C=C1C(=O)N(C1CC1)[S](=O)(=O)C1=C(Br)C=C(OC2=CN=C(C)C=C2)C=C1
C23H25BrN4O5S
null
null
N-{2-bromo-4-[(6-methylpyridin-3-yl)oxy]benzenesulfonyl}-N-cyclopropyl-1-methyl-3-propoxy-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C16H25F4NO4.ClH/c1-15(2-4-16(19,20)5-3-15)8-21-10-6-9(7-25-14(17)18)11(22)13(24)12(10)23;/h6,10-14,21-24H,2-5,7-8H2,1H3;1H/t10-,11+,12+,13+;/m1./s1
AXQVEIXJATUATP-VHICAWHZSA-N
Cl.CC1(CN[C@@H]2C=C(COC(F)F)[C@H](O)[C@H](O)[C@H]2O)CCC(F)(F)CC1
C16H26ClF4NO4
Cl.CC1(CNC2C=C(COC(F)F)C(O)C(O)C2O)CCC(F)(F)CC1
null
(1S,2S,3S,6R)-6-{[(4,4-difluoro-1-methylcyclohexyl)methyl]amino}-4-[(difluoromethoxy)methyl]cyclohex-4-ene-1,2,3-triol hydrochloride
null
null
null
InChI=1S/C16H18F2N4O2/c1-4-21-22(3)16(18)9-23-14-11(17)5-6-12(13(14)16)24-15-19-7-10(2)8-20-15/h5-8,21H,4,9H2,1-3H3
AXQVGZZKZDWLHO-UHFFFAOYSA-N
CCNN(C)C1(F)COC2=C(F)C=CC(OC3=NC=C(C)C=N3)=C12
C16H18F2N4O2
null
null
2-{[3-(2-ethyl-1-methylhydrazin-1-yl)-3,7-difluoro-2,3-dihydro-1-benzofuran-4-yl]oxy}-5-methylpyrimidine
null
null
null
InChI=1S/C21H17F3N4O2/c1-13-6-5-9-27-18(13)28(12-14-10-25-26(2)11-14)20(30)17(19(27)29)15-7-3-4-8-16(15)21(22,23)24/h3-11H,12H2,1-2H3
AXQWTWOVQIIHFG-UHFFFAOYSA-N
CN1C=C(C[N+]2=C3N(C=CC=C3C)C(=O)[C-](C2=O)C2=C(C=CC=C2)C(F)(F)F)C=N1
C21H17F3N4O2
null
null
9-methyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C14H19NO2/c1-16-12-6-2-4-10-7-9-17-14(13(10)12)11-5-3-8-15-11/h2,4,6,11,14-15H,3,5,7-9H2,1H3/t11-,14+/m1/s1
AXQZRHBWWPEARS-RISCZKNCSA-N
COC1=CC=CC2=C1[C@@H](OCC2)[C@H]3CCCN3
C14H19NO2
COC1=CC=CC2=C1C(OCC2)C3CCCN3
(2R)-2-[(1R)-8-methoxy-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
(2R)-2-[(1R)-8-methoxy-3,4-dihydro-1H-2-benzopyran-1-yl]pyrrolidine
null
{"wo":1}
null
InChI=1S/C20H15Br2F5N4O2/c1-10(28-18(32)11-4-2-3-5-12(11)20(25,26)27)8-14-13(21)9-15(17(22)29-14)31-7-6-16(30-31)33-19(23)24/h2-7,9-10,19H,8H2,1H3,(H,28,32)
AXRCYWSQYPGPIZ-UHFFFAOYSA-N
CC(CC1=NC(Br)=C(C=C1Br)N1C=CC(OC(F)F)=N1)NC(=O)C1=C(C=CC=C1)C(F)(F)F
C20H15Br2F5N4O2
CC(CC1=NC(Br)=C(C=C1Br)N1C=CC(OC(F)F)=N1)NC(=O)C1=C(C=CC=C1)C(F)(F)F
null
N-(1-{3,6-dibromo-5-[3-(difluoromethoxy)-1H-pyrazol-1-yl]pyridin-2-yl}propan-2-yl)-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C22H22N6O3/c1-14-8-10-16(11-9-14)21-15(2)24-20(12-23-21)31-13-17-18(6-5-7-19(17)30-4)28-22(29)27(3)25-26-28/h5-12H,13H2,1-4H3
AXRIOKPPSJWEJI-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(C)=C(N=C1)C1=CC=C(C)C=C1
C22H22N6O3
null
null
1-[3-methoxy-2-({[6-methyl-5-(4-methylphenyl)pyrazin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H24FN7O2/c28-20-3-1-2-19(14-20)27(8-9-27)32-26(37)34-10-7-21-22(34)12-18(15-29-21)17-6-11-35-23(13-17)30-25(33-35)31-24(36)16-4-5-16/h1-3,6,11-16H,4-5,7-10H2,(H,32,37)(H,31,33,36)
AXRJBHGLNBJEIK-UHFFFAOYSA-N
FC1=CC=CC(=C1)C1(CC1)NC(=O)N1CCC2=NC=C(C=C12)C1=CC2=NC(NC(=O)C3CC3)=NN2C=C1
C27H24FN7O2
null
null
6-{2-cyclopropaneamido-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-N-[1-(3-fluorophenyl)cyclopropyl]-1H,2H,3H-pyrrolo[3,2-b]pyridine-1-carboxamide
null
null
null
InChI=1S/C24H25BrF2N6O3/c1-6-32-15(4)21(25)22(28-32)16-10-14(3)20(11-13(16)2)35-12-17-18(33-24(34)31(5)29-30-33)8-7-9-19(17)36-23(26)27/h7-11,23H,6,12H2,1-5H3
AXRJXVWIWYUCAU-UHFFFAOYSA-N
CCN1N=C(C(Br)=C1C)C1=CC(C)=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1C
C24H25BrF2N6O3
null
null
1-(2-{[4-(4-bromo-1-ethyl-5-methyl-1H-pyrazol-3-yl)-2,5-dimethylphenoxy]methyl}-3-(difluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H18N4O3S2/c18-16-13(12-21(17(22)20-16)15-9-5-11-25-15)6-4-10-19-26(23,24)14-7-2-1-3-8-14/h1-3,7-8,12,15,19H,5,9-11H2,(H2,18,20,22)
AXRLATHWNSRESY-UHFFFAOYSA-N
NC1=NC(=O)N(C=C1C#CCN[S](=O)(=O)C1=CC=CC=C1)C1CCCS1
C17H18N4O3S2
null
null
N-{3-[4-amino-2-oxo-1-(thiolan-2-yl)-1,2-dihydropyrimidin-5-yl]prop-2-yn-1-yl}benzenesulfonamide
null
null
null
InChI=1S/C25H21F5O3/c1-11-9-12(25(28,29)30)7-8-13(11)17-21(31)19-20(22(17)32)24(3)14(10-23(19,2)33-24)18-15(26)5-4-6-16(18)27/h4-9,14,19-20,32H,10H2,1-3H3
AXRQINIOWGTROP-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C(F)(F)F)C1=C(O)C2C(C1=O)C1(C)CC(C3=C(F)C=CC=C3F)C2(C)O1
C25H21F5O3
CC1=C(C=CC(=C1)C(F)(F)F)C1=C(O)C2C(C1=O)C1(C)CC(C3=C(F)C=CC=C3F)C2(C)O1
null
8-(2,6-difluorophenyl)-5-hydroxy-1,7-dimethyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C20H20FN5O/c1-3-5-18(27)25-17-10-14(8-9-22-17)19-13(2)12-23-20(26-19)24-16-7-4-6-15(21)11-16/h4,6-12H,3,5H2,1-2H3,(H,22,25,27)(H,23,24,26)
AXRRKAONSCLJJR-UHFFFAOYSA-N
CCCC(=O)NC1=CC(=CC=N1)C1=NC(NC2=CC(F)=CC=C2)=NC=C1C
C20H20FN5O
null
null
N-(4-{2-[(3-fluorophenyl)amino]-5-methylpyrimidin-4-yl}pyridin-2-yl)butanamide
null
null
null
InChI=1S/CH11B10.3Li/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10;;;/h1-11H;;;/q;3*+1
AXRSDRDWCISHMZ-UHFFFAOYSA-N
[BH]123[BH]45[BH]67[CH]89[BH]11[BH]22%10[BH]343[BH]564[BH]785[BH]912[BH]%10345.[Li+].[Li+].[Li+]
CH11B10Li3
null
null
trilithium(1+) 1λ⁶,2λ⁶,3λ⁶,4λ⁶,5λ⁶,6λ⁶-hexabora-7λ⁵,8λ⁵,9λ⁵,10λ⁵-tetraborapentadecacyclo[5.4.0.0¹,³.0¹,⁶.0²,⁴.0²,⁵.0²,⁶.0³,¹⁰.0³,¹¹.0⁴,⁹.0⁴,¹⁰.0⁵,⁸.0⁵,⁹.0⁶,⁸.0⁷,¹¹]undecane
null
null
null
InChI=1S/C14H12O2S/c1-16-13-8-10(15)6-7-14(13)9-17-12-5-3-2-4-11(12)14/h2-8H,9H2,1H3
AXRSPADVWKNMLD-UHFFFAOYSA-N
COC1=CC(=O)C=CC11CSC2=CC=CC=C12
C14H12O2S
null
null
6'-methoxy-2H-spiro[1-benzothiophene-3,1'-cyclohexane]-2',5'-dien-4'-one
null
null
null
InChI=1S/C20H17F4N5O3/c1-12(28-31-10-9-25-19(30)26-14-5-3-2-4-6-14)15-11-13(7-8-16(15)21)17-27-18(32-29-17)20(22,23)24/h2-8,11H,9-10H2,1H3,(H2,25,26,30)
AXRSPNWAINUSMV-UHFFFAOYSA-N
CC(=NOCCNC(=O)NC1=CC=CC=C1)C1=C(F)C=CC(=C1)C1=NOC(=N1)C(F)(F)F
C20H17F4N5O3
null
null
1-(2-{[(1-{2-fluoro-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}ethylidene)amino]oxy}ethyl)-3-phenylurea
null
null
null
InChI=1S/C27H30F3N3O3/c1-16(2)36-24-21-15-32(26(35)31-13-19-10-6-5-7-11-19)14-18(4)33(21)25(34)23(24)22-17(3)9-8-12-20(22)27(28,29)30/h5-12,16,18,21H,13-15H2,1-4H3,(H,31,35)
AXRZUEJHFBGWIB-UHFFFAOYSA-N
CC(C)OC1=C(C(=O)N2C1CN(CC2C)C(=O)NCC1=CC=CC=C1)C1=C(C=CC=C1C)C(F)(F)F
C27H30F3N3O3
null
null
N-benzyl-4-methyl-7-[2-methyl-6-(trifluoromethyl)phenyl]-6-oxo-8-(propan-2-yloxy)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxamide
null
null
null
InChI=1S/C20H27N3O3/c1-12(24)21-14-7-10-17-16(11-14)18(25)23(19(26)22-17)15-8-5-13(6-9-15)20(2,3)4/h7,10-11,13,15H,5-6,8-9H2,1-4H3,(H,21,24)(H,22,26)/t13-,15-
AXSBQKZHWTZEEN-CTYIDZIISA-N
CC(=O)NC1=CC=C2NC(=O)N([C@H]3CC[C@@H](CC3)C(C)(C)C)C(=O)C2=C1
C20H27N3O3
CC(=O)Nc1ccc2[nH]c(=O)n([C@H]3CC[C@H](C(C)(C)C)CC3)c(=O)c2c1
null
N-{2,4-dioxo-3-[(1r,4r)-4-tert-butylcyclohexyl]-1,2,3,4-tetrahydroquinazolin-6-yl}acetamide
null
{"wo":1}
null
InChI=1S/C25H36ClF3N4O3/c1-5-17(2)24(36,25(27,28)29)23(35)33-10-8-18(9-11-33)31-12-14-32(15-13-31)19-6-7-20(21(26)16-19)22(34)30(3)4/h6-7,16-18,36H,5,8-15H2,1-4H3/t17?,24-/m1/s1
AXSDSPCXQJXXHV-FZYLFJGDSA-N
CCC(C)[C@@](O)(C(=O)N1CCC(CC1)N1CCN(CC1)C1=CC(Cl)=C(C=C1)C(=O)N(C)C)C(F)(F)F
C25H36ClF3N4O3
null
null
2-chloro-4-(4-{1-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl}piperazin-1-yl)-N,N-dimethylbenzamide
null
null
null
InChI=1S/C19H22N4OS/c1-19(2,14-6-5-9-21-11-14)17(23-20-3)18-22-12-15(25-18)8-7-13-10-16(13)24-4/h5-6,9,11-13,16,20H,10H2,1-4H3
AXSFIBSVAPOHBM-UHFFFAOYSA-N
CNN=C(C1=NC=C(S1)C#CC1CC1OC)C(C)(C)C1=CN=CC=C1
C19H22N4OS
null
null
3-(1-{5-[2-(2-methoxycyclopropyl)ethynyl]-1,3-thiazol-2-yl}-2-methyl-1-(2-methylhydrazin-1-ylidene)propan-2-yl)pyridine
null
null
null
InChI=1S/C17H19N3O2/c21-17(15-7-3-1-4-8-15)11-13-19(14-12-17)18-20(22)16-9-5-2-6-10-16/h1-10,21H,11-14H2
AXSFPLBQLQGTCN-UHFFFAOYSA-N
OC1(CCN(CC1)N=[N](=O)C1=CC=CC=C1)C1=CC=CC=C1
C17H19N3O2
OC1(CCN(CC1)N=N(=O)C1=CC=CC=C1)C1=CC=CC=C1
null
N-[(4-hydroxy-4-phenylpiperidin-1-yl)imino]benzenimine oxide
null
null
null
InChI=1S/C20H19N3O12S3/c1-9(24)21-11-4-5-16(37(28,29)30)10-6-17(38(31,32)33)19(20(25)18(10)11)23-22-12-7-15(36(26)27)14(35-3)8-13(12)34-2/h4-8,25H,1-3H3,(H,21,24)(H,26,27)(H,28,29,30)(H,31,32,33)
AXSJKJVPFABWHP-UHFFFAOYSA-N
COC1=CC(OC)=C(C=C1[S](O)=O)N=NC1=C(O)C2=C(C=C1[S](O)(=O)=O)C(=CC=C2NC(C)=O)[S](O)(=O)=O
C20H19N3O12S3
null
null
6-[2-(2,4-dimethoxy-5-sulfinophenyl)diazen-1-yl]-4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid
null
null
null
InChI=1S/C59H39N5/c1-59(49-23-9-4-10-24-49)52-26-12-11-25-50(52)55-51(40-15-5-2-6-16-40)35-48(36-53(55)59)45-21-13-19-43(33-45)44-20-14-22-46(34-44)57-62-56(42-17-7-3-8-18-42)63-58(64-57)47-31-32-54(61-38-47)41-29-27-39(37-60)28-30-41/h2-36,38H,1H3
AXSKKKPSKQDNNK-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C2=C(C=C(C=C12)C1=CC(=CC=C1)C1=CC(=CC=C1)C1=NC(=NC(=N1)C1=CN=C(C=C1)C1=CC=C(C=C1)C#N)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C59H39N5
CC1(C2=CC=CC=C2C2=C(C=C(C=C12)C1=CC(=CC=C1)C1=CC(=CC=C1)C1=NC(=NC(=N1)C1=CN=C(C=C1)C1=CC=C(C=C1)C#N)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
null
4-(5-{4-[3'-(9-methyl-4,9-diphenyl-9H-fluoren-2-yl)-[1,1'-biphenyl]-3-yl]-6-phenyl-1,3,5-triazin-2-yl}pyridin-2-yl)benzonitrile
null
null
null
InChI=1S/C19H13ClF6N4O4S/c1-33-17-27-5-4-11(30-17)9-29-35(31,32)15-3-2-12(7-13(15)19(24,25)26)34-16-14(20)6-10(8-28-16)18(21,22)23/h2-8,29H,9H2,1H3
AXSMIOCYGKWBBY-UHFFFAOYSA-N
COC1=NC=CC(CN[S](=O)(=O)C2=C(C=C(OC3=C(Cl)C=C(C=N3)C(F)(F)F)C=C2)C(F)(F)F)=N1
C19H13ClF6N4O4S
COC1=NC=CC(CNS(=O)(=O)C2=C(C=C(OC3=C(Cl)C=C(C=N3)C(F)(F)F)C=C2)C(F)(F)F)=N1
null
4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-N-[(2-methoxypyrimidin-4-yl)methyl]-2-(trifluoromethyl)benzene-1-sulfonamide
null
null
null
InChI=1S/C24H27F3N4O4/c1-6-17-20(24(25,26)27)21(29-30(17)4)15-10-11-18(14(2)12-15)35-13-16-8-7-9-19(34-5)22(16)31(33)23(32)28-3/h7-12,33H,6,13H2,1-5H3,(H,28,32)
AXSNJSOWRJSWMK-UHFFFAOYSA-N
CCC1=C(C(=NN1C)C1=CC(C)=C(OCC2=C(N(O)C(=O)NC)C(OC)=CC=C2)C=C1)C(F)(F)F
C24H27F3N4O4
null
null
1-[2-({4-[5-ethyl-1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylphenoxy}methyl)-6-methoxyphenyl]-1-hydroxy-3-methylurea
null
null
null
InChI=1S/C18H25NO4.ClH/c1-14-13-19(2)12-11-18(14,17(21)22-3)23-16(20)10-9-15-7-5-4-6-8-15;/h4-8,14H,9-13H2,1-3H3;1H
AXSUOXQSCULXBY-UHFFFAOYSA-N
Cl.COC(=O)C1(CCN(C)CC1C)OC(=O)CCC1=CC=CC=C1
C18H26ClNO4
null
null
methyl 1,3-dimethyl-4-[(3-phenylpropanoyl)oxy]piperidine-4-carboxylate hydrochloride
null
null
null
InChI=1S/C52H35NO/c1-2-10-36(11-3-1)40-28-32-44(33-29-40)53(50-18-9-17-49-48-15-6-7-19-51(48)54-52(49)50)45-34-30-41(31-35-45)38-22-20-37(21-23-38)39-24-26-43(27-25-39)47-16-8-13-42-12-4-5-14-46(42)47/h1-35H
AXSWZISMNRKIOS-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=CC(N(C3=CC=C(C=C3)C3=CC=CC=C3)C3=CC=C(C=C3)C3=CC=C(C=C3)C3=CC=C(C=C3)C3=CC=CC4=C3C=CC=C4)=C12
C52H35NO
O1C2=CC=CC=C2C2=CC=CC(N(C3=CC=C(C=C3)C3=CC=CC=C3)C3=CC=C(C=C3)C3=CC=C(C=C3)C3=CC=C(C=C3)C3=CC=CC4=C3C=CC=C4)=C12
null
N-{[1,1'-biphenyl]-4-yl}-N-{4-[4'-(naphthalen-1-yl)-[1,1'-biphenyl]-4-yl]phenyl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-amine
null
null
null
InChI=1S/C24H27N5/c1-2-3-15-21-28-22-23(19-13-6-7-14-20(19)27-24(22)25)29(21)17-10-4-5-11-18-12-8-9-16-26-18/h5-9,11-14,16H,2-4,10,15,17H2,1H3,(H2,25,27)/b11-5+
AXTHOKPOHNFNSP-VZUCSPMQSA-N
CCCCC1=NC2=C(N1CCC\C=C\C1=CC=CC=N1)C1=CC=CC=C1N=C2N
C24H27N5
CCCCC1=NC2=C(N1CCCC=CC1=CC=CC=N1)C1=CC=CC=C1N=C2N
null
2-butyl-1-[(4E)-5-(pyridin-2-yl)pent-4-en-1-yl]-1H-imidazo[4,5-c]quinolin-4-amine
null
null
null
InChI=1S/C17H13F7N4O4S2/c1-2-34(31,32)10-4-3-6-25-13(10)28-8-11-26-12(5-7-27(11)14(28)29)33(30)9-15(18,19)16(20,21)17(22,23)24/h3-8H,2,9H2,1H3
AXTHXHXTJPCZOJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC=C1)N1C=C2N=C(C=CN2C1=O)[S](=O)CC(F)(F)C(F)(F)C(F)(F)F
C17H13F7N4O4S2
null
null
7-[3-(ethanesulfonyl)pyridin-2-yl]-2-(2,2,3,3,4,4,4-heptafluorobutanesulfinyl)-6H,7H-imidazo[1,5-a]pyrimidin-6-one
null
null
null
InChI=1S/C20H34N4O4Si/c1-6-7-10-29(13(2)3,14(4)5)27-12-16-18(25)15(11-21)19(28-16)24-9-8-17(22)23-20(24)26/h8-9,13-16,18-19,25H,6-7,10,12H2,1-5H3,(H2,22,23,26)/t15-,16+,18-,19+/m0/s1
AXTJUKABKGIMJG-OGWHTMIXSA-N
CCCC[Si](C(C)C)(C(C)C)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)C#N)O
C20H34N4O4Si
CCCC[Si](C(C)C)(C(C)C)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)C#N)O
(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[butyl-di(propan-2-yl)silyl]oxymethyl]-4-hydroxyoxolane-3-carbonitrile
(2R,3S,4S,5R)-2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-5-({[butylbis(propan-2-yl)silyl]oxy}methyl)-4-hydroxyoxolane-3-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0000291","CHEMONTID:0002202","CHEMONTID:0003886","CHEMONTID:0001967","CHEMONTID:0004479","CHEMONTID:0004144","CHEMONTID:0003200","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:000...
null
null
InChI=1S/C19H17F3N4O2/c1-28-12-17(27)24-16-7-2-3-8-25(16)11-13-10-23-26(18(13)19(21)22)15-6-4-5-14(20)9-15/h2-10,19H,11-12H2,1H3/b24-16+
AXTKOSNOXGCEIR-LFVJCYFKSA-N
COCC(=O)\N=C1/C=CC=CN1CC1=C(C(F)F)N(N=C1)C1=CC(F)=CC=C1
C19H17F3N4O2
null
null
N-[(2E)-1-{[5-(difluoromethyl)-1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,2-dihydropyridin-2-ylidene]-2-methoxyacetamide
null
null
null
InChI=1S/C14H24N2O6S/c1-5-21-13(17)10-7-9(3)8-11(16(15)23(4,19)20)12(10)14(18)22-6-2/h8,10-12H,5-7,15H2,1-4H3/t10-,11+,12+/m0/s1
AXTLVGKXVOTJDP-RNSKGSLNSA-N
CCOC(=O)[C@H]1CC(C)=C[C@H]([C@@H]1C(=O)OCC)N(N)[S](C)(=O)=O
C14H24N2O6S
CCOC(=O)C1CC(C)=CC(C1C(=O)OCC)N(N)S(C)(=O)=O
null
1,2-diethyl (1S,2R,3R)-3-(N-aminomethanesulfonamido)-5-methylcyclohex-4-ene-1,2-dicarboxylate
null
null
null