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8K5
8K5
Name:[azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium
Formula:C8 H10 Cl N2 S
SMILES:NC(=[NH2+])SCc1ccc(Cl)cc1
InChi:InChI=1S/C8H9ClN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)/p+1
Definition date:2017-02-09
Last modified:2018-02-23
Release date:2018-02-28
Identifier:[azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium
8KB
8KB
Name:(6~{R})-1,4-oxazepan-6-ol
Formula:C5 H11 N O2
SMILES:O[CH]1CNCCOC1
InChi:InChI=1S/C5H11NO2/c7-5-3-6-1-2-8-4-5/h5-7H,1-4H2/t5-/m1/s1
Definition date:2017-02-09
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(6~{R})-1,4-oxazepan-6-ol
8LZ
8LZ
Name:(2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium
Formula:C12 H16 N O2
SMILES:C1C[NH2+][CH](C1)c2ccc3OCCOc3c2
InChi:InChI=1S/C12H15NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h3-4,8,10,13H,1-2,5-7H2/p+1/t10-/m0/s1
Definition date:2017-02-10
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium
8M2
8M2
Name:[azanyl(thiophen-3-yl)methylidene]azanium
Formula:C5 H7 N2 S
SMILES:NC(=[NH2+])c1cscc1
InChi:InChI=1S/C5H6N2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H3,6,7)/p+1
Definition date:2017-02-10
Last modified:2018-02-23
Release date:2018-02-28
Identifier:[azanyl(thiophen-3-yl)methylidene]azanium
8M8
8M8
Name:3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile
Formula:C9 H8 N4 S
SMILES:Cc1c(C)c(sc1C#N)c2n[nH]cn2
InChi:InChI=1S/C9H8N4S/c1-5-6(2)8(14-7(5)3-10)9-11-4-12-13-9/h4H,1-2H3,(H,11,12,13)
Definition date:2017-02-11
Last modified:2018-02-23
Release date:2018-02-28
Identifier:3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile
8MB
8MB
Name:(~{E})-3-(4-methylphenyl)prop-2-enoic acid
Formula:C10 H10 O2
SMILES:Cc1ccc(cc1)C=CC(O)=O
InChi:InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
Definition date:2017-02-11
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(~{E})-3-(4-methylphenyl)prop-2-enoic acid
8MK
8MK
Name:(~{E})-4-(4-hydroxyphenyl)but-3-en-2-one
Formula:C10 H10 O2
SMILES:CC(=O)C=Cc1ccc(O)cc1
InChi:InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3/b3-2+
Definition date:2017-02-11
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(~{E})-4-(4-hydroxyphenyl)but-3-en-2-one
8MN
8MN
Name:2-(4-chlorophenyl)sulfanylethanehydrazide
Formula:C8 H9 Cl N2 O S
SMILES:NNC(=O)CSc1ccc(Cl)cc1
InChi:InChI=1S/C8H9ClN2OS/c9-6-1-3-7(4-2-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
Definition date:2017-02-11
Last modified:2018-02-23
Release date:2018-02-28
Identifier:2-(4-chlorophenyl)sulfanylethanehydrazide
8MQ
8MQ
Name:2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one
Formula:C17 H22 N2 O
SMILES:CC(N1CCCCCC1)C(=O)c2c[nH]c3ccccc23
InChi:InChI=1S/C17H22N2O/c1-13(19-10-6-2-3-7-11-19)17(20)15-12-18-16-9-5-4-8-14(15)16/h4-5,8-9,12-13,18H,2-3,6-7,10-11H2,1H3
Definition date:2017-02-12
Last modified:2018-02-23
Release date:2018-02-28
Identifier:2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one
8MT
8MT
Name:4,5-bis(bromanyl)thiophene-2-carbohydrazide
Formula:C5 H4 Br2 N2 O S
SMILES:NNC(=O)c1sc(Br)c(Br)c1
InChi:InChI=1S/C5H4Br2N2OS/c6-2-1-3(5(10)9-8)11-4(2)7/h1H,8H2,(H,9,10)
Definition date:2017-02-13
Last modified:2018-02-23
Release date:2018-02-28
Identifier:4,5-bis(bromanyl)thiophene-2-carbohydrazide
8MW
8MW
Name:2-cyclopropyl-4,5-dimethyl-thieno[2,3-d]pyrimidine-6-carboxylic acid
Formula:C12 H12 N2 O2 S
SMILES:Cc1nc(nc2sc(C(O)=O)c(C)c12)C3CC3
InChi:InChI=1S/C12H12N2O2S/c1-5-8-6(2)13-10(7-3-4-7)14-11(8)17-9(5)12(15)16/h7H,3-4H2,1-2H3,(H,15,16)
Definition date:2017-02-13
Last modified:2018-02-23
Release date:2018-02-28
Identifier:2-cyclopropyl-4,5-dimethyl-thieno[2,3-d]pyrimidine-6-carboxylic acid
8MZ
8MZ
Name:5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one
Formula:C10 H8 N4 O S
SMILES:Nc1scc(n1)c2ccc3NC(=O)Nc3c2
InChi:InChI=1S/C10H8N4OS/c11-9-12-8(4-16-9)5-1-2-6-7(3-5)14-10(15)13-6/h1-4H,(H2,11,12)(H2,13,14,15)
Definition date:2017-02-13
Last modified:2018-02-23
Release date:2018-02-28
Identifier:5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one
8N2
8N2
Name:(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid
Formula:C11 H12 O4
SMILES:COc1cccc(C=CC(O)=O)c1OC
InChi:InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+
Definition date:2017-02-13
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid
8N5
8N5
Name:2,5-dihydro-1~{H}-isothiochromeno[4,3-c]pyrazol-3-one
Formula:C10 H8 N2 O S
SMILES:O=C1NNC2=C1SCc3ccccc23
InChi:InChI=1S/C10H8N2OS/c13-10-9-8(11-12-10)7-4-2-1-3-6(7)5-14-9/h1-4H,5H2,(H2,11,12,13)
Definition date:2017-02-13
Last modified:2018-02-23
Release date:2018-02-28
Identifier:2,5-dihydro-1~{H}-isothiochromeno[4,3-c]pyrazol-3-one
8N8
8N8
Name:3,4-bis(bromanyl)thiophene-2-carboxylic acid
Formula:C5 H2 Br2 O2 S
SMILES:OC(=O)c1scc(Br)c1Br
InChi:InChI=1S/C5H2Br2O2S/c6-2-1-10-4(3(2)7)5(8)9/h1H,(H,8,9)
Definition date:2017-02-13
Last modified:2018-02-23
Release date:2018-02-28
Identifier:3,4-bis(bromanyl)thiophene-2-carboxylic acid
8NE
8NE
Name:[azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium
Formula:C8 H8 F3 N2
SMILES:NC(=[NH2+])c1ccc(cc1)C(F)(F)F
InChi:InChI=1S/C8H7F3N2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H3,12,13)/p+1
Definition date:2017-02-13
Last modified:2018-02-23
Release date:2018-02-28
Identifier:[azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium
8QD
8QD
Name:(3alpha,5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-ol
Formula:C24 H33 N O
SMILES:c1ccncc1C=4C3(CCC5C2(CCC(O)CC2CCC5C3CC=4)C)C
InChi:InChI=1S/C24H33NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13,15,17-19,21-22,26H,5-6,8-12,14H2,1-2H3/t17-,18+,19-,21-,22-,23-,24+/m0/s1
Definition date:2017-03-01
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(3alpha,5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-ol
8QH
8QH
Name:(4~{Z})-6,7-bis(chloranyl)-4-[[(4-methylphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one
Formula:C20 H15 Cl2 N O3
SMILES:Cc1ccc(NC=C2C(=O)CCc3c2oc4c(Cl)c(Cl)c(O)cc34)cc1
InChi:InChI=1S/C20H15Cl2NO3/c1-10-2-4-11(5-3-10)23-9-14-15(24)7-6-12-13-8-16(25)17(21)18(22)20(13)26-19(12)14/h2-5,8-9,23,25H,6-7H2,1H3/b14-9+
Definition date:2017-02-25
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(4~{Z})-6,7-bis(chloranyl)-4-[[(4-methylphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one
8QK
8QK
Name:1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol
Formula:C20 H13 Cl2 N O4
SMILES:COc1ccc(cc1)N=Cc2c(O)ccc3c2oc4cc(Cl)c(O)c(Cl)c34
InChi:InChI=1S/C20H13Cl2NO4/c1-26-11-4-2-10(3-5-11)23-9-13-15(24)7-6-12-17-16(27-20(12)13)8-14(21)19(25)18(17)22/h2-9,24-25H,1H3/b23-9+
Definition date:2017-02-25
Last modified:2018-02-23
Release date:2018-02-28
Identifier:1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol
8QM
8QM
Name:4-cyclopropylbenzoic acid
Formula:C10 H10 O2
SMILES:C2(c1ccc(C(O)=O)cc1)CC2
InChi:InChI=1S/C10H10O2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2,(H,11,12)
Definition date:2017-03-01
Last modified:2018-02-23
Release date:2018-02-28
Identifier:4-cyclopropylbenzoic acid
8S9
8S9
Name:3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid
Formula:C22 H13 Cl2 N O3
SMILES:OC(=O)c1cccc(c1)c2oc(c3ccccc3)c(n2)c4ccc(Cl)c(Cl)c4
InChi:InChI=1S/C22H13Cl2NO3/c23-17-10-9-14(12-18(17)24)19-20(13-5-2-1-3-6-13)28-21(25-19)15-7-4-8-16(11-15)22(26)27/h1-12H,(H,26,27)
Definition date:2017-01-18
Last modified:2018-02-23
Release date:2018-02-28
Identifier:3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid
DQV
DQV
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Formula:C22 H28 N6 O14 P2
SMILES:O=P(O)(OP(O)(=O)OCC3OC(n1cnc2c1ncnc2N)C(C3O)O)OCC5C(O)C(C(c4cccc(c4)C(=O)N)O5)O
InChi:InChI=1S/C22H28N6O14P2/c23-19-13-21(26-7-25-19)28(8-27-13)22-17(32)15(30)12(41-22)6-39-44(36,37)42-43(34,35)38-5-11-14(29)16(31)18(40-11)9-2-1-3-10(4-9)20(24)33/h1-4,7-8,11-12,14-18,22,29-32H,5-6H2,(H2,24,33)(H,34,35)(H,36,37)(H2,23,25,26)/t11-,12-,14-,15-,16-,17-,18+,22-/m1/s1
Definition date:2017-11-01
Last modified:2018-02-23
Release date:2018-02-28
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
DV4
DV4
Name:4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide
Formula:C22 H28 N8 O4
SMILES:c2(C(=O)NCCCC(=O)Nc1ccn(C)c1)n(cc(n2)NC(c3cc(cn3C)NC(C)=O)=O)C
InChi:InChI=1S/C22H28N8O4/c1-14(31)24-16-10-17(29(3)12-16)21(33)27-18-13-30(4)20(26-18)22(34)23-8-5-6-19(32)25-15-7-9-28(2)11-15/h7,9-13H,5-6,8H2,1-4H3,(H,23,34)(H,24,31)(H,25,32)(H,27,33)
Definition date:2017-11-08
Last modified:2018-02-23
Release date:2018-02-28
Identifier:4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide
DY2
DY2
Name:7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol
Formula:C23 H17 F3 N2 O3
SMILES:COc1ccc2c(O)c(C)c(nc2c1)c3cncc(c3)c4ccc(OC(F)(F)F)cc4
InChi:InChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-18(30-2)7-8-19(20)22(13)29)16-9-15(11-27-12-16)14-3-5-17(6-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
Definition date:2018-02-05
Last modified:2018-02-23
Release date:2018-02-28
Identifier:7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol
AHK
AHK
Name:2-(1~{H}-benzimidazol-2-yl)ethyl-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]azanium
Formula:C24 H25 Cl N3
SMILES:CCc1ccccc1c2ccc(C[NH2+]CCc3[nH]c4ccccc4n3)cc2Cl
InChi:InChI=1S/C24H24ClN3/c1-2-18-7-3-4-8-19(18)20-12-11-17(15-21(20)25)16-26-14-13-24-27-22-9-5-6-10-23(22)28-24/h3-12,15,26H,2,13-14,16H2,1H3,(H,27,28)/p+1
Definition date:2017-08-18
Last modified:2018-02-23
Release date:2018-02-28
Identifier:2-(1~{H}-benzimidazol-2-yl)ethyl-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]azanium

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数据于2024-07-31公开中

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