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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
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
E5E
E5E
Name:Noradrenaline
Formula:C8 H12 N O3
SMILES:[NH3+]C[CH](O)c1ccc(O)c(O)c1
InChi:InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1
Definition date:2018-02-19
Last modified:2018-02-23
Release date:2018-02-28
Identifier:[(2~{R})-2-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-ethyl]azanium
E7S
E7S
Name:(5,6-dimethyl-1H-benzimidazol-2-yl)methanol
Formula:C10 H12 N2 O
SMILES:c21c(cc(C)c(c1)C)nc(CO)n2
InChi:InChI=1S/C10H12N2O/c1-6-3-8-9(4-7(6)2)12-10(5-13)11-8/h3-4,13H,5H2,1-2H3,(H,11,12)
Definition date:2017-12-06
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(5,6-dimethyl-1H-benzimidazol-2-yl)methanol
E7V
E7V
Name:4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid
Formula:C25 H19 Br Cl2 N2 O3 S
SMILES:c32c(cc(Sc1cc(c(Cl)cc1)Cl)cc2Br)n(c(c3)C(O)=O)Cc4ccc(cc4)C(=O)N(C)C
InChi:InChI=1S/C25H19BrCl2N2O3S/c1-29(2)24(31)15-5-3-14(4-6-15)13-30-22-11-17(34-16-7-8-20(27)21(28)10-16)9-19(26)18(22)12-23(30)25(32)33/h3-12H,13H2,1-2H3,(H,32,33)
Definition date:2017-12-06
Last modified:2018-02-23
Release date:2018-02-28
Identifier:4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid
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
AJK
AJK
Name:(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-yl)ethyl]azanium
Formula:C19 H20 Cl N2
SMILES:Clc1cc(C[NH2+]CCc2[nH]ccc2)ccc1c3ccccc3
InChi:InChI=1S/C19H19ClN2/c20-19-13-15(14-21-12-10-17-7-4-11-22-17)8-9-18(19)16-5-2-1-3-6-16/h1-9,11,13,21-22H,10,12,14H2/p+1
Definition date:2017-08-21
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-yl)ethyl]azanium
AOK
AOK
Name:~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~{H}-benzimidazol-2-yl)ethanamine
Formula:C25 H26 Cl N3
SMILES:CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(C)cc4n3)cc2Cl
InChi:InChI=1S/C25H26ClN3/c1-3-19-6-4-5-7-20(19)21-10-9-18(15-22(21)26)16-27-13-12-25-28-23-11-8-17(2)14-24(23)29-25/h4-11,14-15,27H,3,12-13,16H2,1-2H3,(H,28,29)
Definition date:2017-08-22
Last modified:2018-02-23
Release date:2018-02-28
Identifier:~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~{H}-benzimidazol-2-yl)ethanamine
AOW
AOW
Name:[2-[2-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methylamino]ethyl]-3~{H}-benzimidazol-4-yl]-oxidanyl-oxidanylidene-azanium
Formula:C24 H24 Cl N4 O2
SMILES:CCc1ccccc1c2ccc(CNCCc3[nH]c4c(cccc4[N+](O)=O)n3)cc2Cl
InChi:InChI=1S/C24H24ClN4O2/c1-2-17-6-3-4-7-18(17)19-11-10-16(14-20(19)25)15-26-13-12-23-27-21-8-5-9-22(29(30)31)24(21)28-23/h3-11,14,26H,2,12-13,15H2,1H3,(H,27,28)(H,30,31)/q+1
Definition date:2017-08-22
Last modified:2018-02-23
Release date:2018-02-28
Identifier:[2-[2-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methylamino]ethyl]-3~{H}-benzimidazol-4-yl]-oxidanyl-oxidanylidene-azanium
AQ8
AQ8
Name:~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4-methoxy-1~{H}-benzimidazol-2-yl)ethanamine
Formula:C25 H26 Cl N3 O
SMILES:CCc1ccccc1c2ccc(CNCCc3[nH]c4cccc(OC)c4n3)cc2Cl
InChi:InChI=1S/C25H26ClN3O/c1-3-18-7-4-5-8-19(18)20-12-11-17(15-21(20)26)16-27-14-13-24-28-22-9-6-10-23(30-2)25(22)29-24/h4-12,15,27H,3,13-14,16H2,1-2H3,(H,28,29)
Definition date:2017-08-22
Last modified:2018-02-23
Release date:2018-02-28
Identifier:~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4-methoxy-1~{H}-benzimidazol-2-yl)ethanamine
AQT
AQT
Name:~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methoxy-1~{H}-benzimidazol-2-yl)ethanamine
Formula:C25 H26 Cl N3 O
SMILES:CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(OC)cc4n3)cc2Cl
InChi:InChI=1S/C25H26ClN3O/c1-3-18-6-4-5-7-20(18)21-10-8-17(14-22(21)26)16-27-13-12-25-28-23-11-9-19(30-2)15-24(23)29-25/h4-11,14-15,27H,3,12-13,16H2,1-2H3,(H,28,29)
Definition date:2017-08-22
Last modified:2018-02-23
Release date:2018-02-28
Identifier:~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methoxy-1~{H}-benzimidazol-2-yl)ethanamine
AQW
AQW
Name:2-(5-chloranyl-1~{H}-benzimidazol-2-yl)-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
Formula:C24 H23 Cl2 N3
SMILES:CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(Cl)cc4n3)cc2Cl
InChi:InChI=1S/C24H23Cl2N3/c1-2-17-5-3-4-6-19(17)20-9-7-16(13-21(20)26)15-27-12-11-24-28-22-10-8-18(25)14-23(22)29-24/h3-10,13-14,27H,2,11-12,15H2,1H3,(H,28,29)
Definition date:2017-08-22
Last modified:2018-02-23
Release date:2018-02-28
Identifier:2-(5-chloranyl-1~{H}-benzimidazol-2-yl)-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
2IL
2IL
Name:(3R)-3-(dodecanoyloxy)tetradecanoic acid
Formula:C26 H50 O4
SMILES:O=C(O)CC(OC(=O)CCCCCCCCCCC)CCCCCCCCCCC
InChi:InChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-17-19-21-24(23-25(27)28)30-26(29)22-20-18-16-14-12-10-8-6-4-2/h24H,3-23H2,1-2H3,(H,27,28)/t24-/m1/s1
Definition date:2012-07-10
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(3R)-3-(dodecanoyloxy)tetradecanoic acid
EVY
EVY
Name:(2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide
Formula:C20 H37 N O3
SMILES:CCCCCCCCC(CCCCCC)C(=O)NC1C(OCC1)=O
InChi:InChI=1S/C20H37NO3/c1-3-5-7-9-10-12-14-17(13-11-8-6-4-2)19(22)21-18-15-16-24-20(18)23/h17-18H,3-16H2,1-2H3,(H,21,22)/t17-,18-/m0/s1
Definition date:2018-02-05
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide

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数据于2025-04-30公开中

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