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DKS
DKS
Name:2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:C22 H22 Cl F2 N3 O3
SMILES:c4ccc(Cl)c(C(c2cc1c(c(C(=O)O)ccn1)n2)OCCN3CCC(F)(CC3)F)c4
InChi:InChI=1S/C22H22ClF2N3O3/c23-16-4-2-1-3-14(16)20(31-12-11-28-9-6-22(24,25)7-10-28)18-13-17-19(27-18)15(21(29)30)5-8-26-17/h1-5,8,13,20,27H,6-7,9-12H2,(H,29,30)/t20-/m0/s1
Definition date:2017-10-30
Last modified:2018-03-23
Release date:2018-03-28
Identifier:2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
DKV
DKV
Name:2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:C22 H21 Cl F2 N2 O3
SMILES:c2(nc1c(C(=O)O)ccnc1c2)C(c3ccccc3Cl)OCC4CCC(F)(CC4)F
InChi:InChI=1S/C22H21ClF2N2O3/c23-16-4-2-1-3-14(16)20(30-12-13-5-8-22(24,25)9-6-13)18-11-17-19(27-18)15(21(28)29)7-10-26-17/h1-4,7,10-11,13,20,27H,5-6,8-9,12H2,(H,28,29)/t20-/m0/s1
Definition date:2017-10-30
Last modified:2018-03-23
Release date:2018-03-28
Identifier:2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
DLJ
DLJ
Name:2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:C22 H24 Cl N3 O3
SMILES:C(OC(c1c(cccc1)Cl)c2cc3c(n2)c(C(=O)O)ccn3)CC4CCCN4C
InChi:InChI=1S/C22H24ClN3O3/c1-26-11-4-5-14(26)9-12-29-21(15-6-2-3-7-17(15)23)19-13-18-20(25-19)16(22(27)28)8-10-24-18/h2-3,6-8,10,13-14,21,25H,4-5,9,11-12H2,1H3,(H,27,28)/t14-,21+/m1/s1
Definition date:2017-10-31
Last modified:2018-03-23
Release date:2018-03-28
Identifier:2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
DNV
DNV
Name:2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:C21 H19 Cl N4 O3
SMILES:C(OC(c1c(cccc1)Cl)c2cc3c(n2)c(C(=O)O)ccn3)Cc4nccn4C
InChi:InChI=1S/C21H19ClN4O3/c1-26-10-9-24-18(26)7-11-29-20(13-4-2-3-5-15(13)22)17-12-16-19(25-17)14(21(27)28)6-8-23-16/h2-6,8-10,12,20,25H,7,11H2,1H3,(H,27,28)/t20-/m0/s1
Definition date:2017-10-31
Last modified:2018-03-23
Release date:2018-03-28
Identifier:2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
DNY
DNY
Name:2-{(S)-(2-chlorophenyl)[3-(piperidin-1-yl)propoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:C23 H26 Cl N3 O3
SMILES:C(OC(c1c(cccc1)Cl)c3cc2c(c(C(=O)O)ccn2)n3)CCN4CCCCC4
InChi:InChI=1S/C23H26ClN3O3/c24-18-8-3-2-7-16(18)22(30-14-6-13-27-11-4-1-5-12-27)20-15-19-21(26-20)17(23(28)29)9-10-25-19/h2-3,7-10,15,22,26H,1,4-6,11-14H2,(H,28,29)/t22-/m0/s1
Definition date:2017-10-31
Last modified:2018-03-23
Release date:2018-03-28
Identifier:2-{(S)-(2-chlorophenyl)[3-(piperidin-1-yl)propoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
DO1
DO1
Name:2-{(R)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:C22 H24 Cl N3 O3
SMILES:c1cc(c(cc1)Cl)C(c3cc2c(c(C(=O)O)ccn2)n3)OCCN4CCCCC4
InChi:InChI=1S/C22H24ClN3O3/c23-17-7-3-2-6-15(17)21(29-13-12-26-10-4-1-5-11-26)19-14-18-20(25-19)16(22(27)28)8-9-24-18/h2-3,6-9,14,21,25H,1,4-5,10-13H2,(H,27,28)/t21-/m1/s1
Definition date:2017-10-31
Last modified:2018-03-23
Release date:2018-03-28
Identifier:2-{(R)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
DQG
DQG
Name:2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:C22 H24 Cl N3 O3
SMILES:c4ccc(Cl)c(C(c2cc1c(c(C(=O)O)ccn1)n2)OCCN3CCCCC3)c4
InChi:InChI=1S/C22H24ClN3O3/c23-17-7-3-2-6-15(17)21(29-13-12-26-10-4-1-5-11-26)19-14-18-20(25-19)16(22(27)28)8-9-24-18/h2-3,6-9,14,21,25H,1,4-5,10-13H2,(H,27,28)/t21-/m0/s1
Definition date:2017-11-01
Last modified:2018-03-23
Release date:2018-03-28
Identifier:2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
DQJ
DQJ
Name:N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
Formula:C15 H22 N4 O2
SMILES:C(N2CCC(NC(C1CC1)=O)C2)(c3cc(C(C)C)nn3)=O
InChi:InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m0/s1
Definition date:2017-11-01
Last modified:2018-03-23
Release date:2018-03-28
Identifier:N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
YUI
YUI
Name:1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
Formula:C26 H25 Cl N4 O3
SMILES:CC1=CN(C2CCN(CC2)Cc3cc(Oc4cccc(Cl)c4)c5ccccc5n3)C(=O)NC1=O
InChi:InChI=1S/C26H25ClN4O3/c1-17-15-31(26(33)29-25(17)32)20-9-11-30(12-10-20)16-19-14-24(22-7-2-3-8-23(22)28-19)34-21-6-4-5-18(27)13-21/h2-8,13-15,20H,9-12,16H2,1H3,(H,29,32,33)
Definition date:2017-04-24
Last modified:2018-03-16
Release date:2018-03-21
Identifier:1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
Z1B
Z1B
Name:N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
Formula:C39 H49 F2 N5 O9 S
SMILES:C4(Oc3c1c(cc(cc1)OC)nc(c2ccccc2)c3)CN(C(C4)C(=O)NC(C(NS(C5CC5)(=O)=O)=O)CC(F)F)C(C(NC(=O)OC(C)(C)C)C(C)(C)C)=O
InChi:InChI=1S/C39H49F2N5O9S/c1-38(2,3)33(44-37(50)55-39(4,5)6)36(49)46-21-24(18-30(46)35(48)43-29(20-32(40)41)34(47)45-56(51,52)25-14-15-25)54-31-19-27(22-11-9-8-10-12-22)42-28-17-23(53-7)13-16-26(28)31/h8-13,16-17,19,24-25,29-30,32-33H,14-15,18,20-21H2,1-7H3,(H,43,48)(H,44,50)(H,45,47)/t24-,29+,30+,33-/m1/s1
Definition date:2017-11-29
Last modified:2018-03-16
Release date:2018-03-21
Identifier:N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
Z1E
Z1E
Name:N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide
Formula:C34 H44 Cl F2 N5 O9 S
SMILES:C1(C(C1)C(F)F)(NC(C2N(C(C(NC(OC(C)(C)C)=O)C(C)(C)C)=O)CC(C2)Oc4c3cc(ccc3c(cn4)OC)Cl)=O)C(NS(C5CC5)(=O)=O)=O
InChi:InChI=1S/C34H44ClF2N5O9S/c1-32(2,3)25(39-31(46)51-33(4,5)6)29(44)42-16-18(50-28-21-12-17(35)8-11-20(21)24(49-7)15-38-28)13-23(42)27(43)40-34(14-22(34)26(36)37)30(45)41-52(47,48)19-9-10-19/h8,11-12,15,18-19,22-23,25-26H,9-10,13-14,16H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t18-,22+,23+,25-,34-/m1/s1
Definition date:2017-11-29
Last modified:2018-03-16
Release date:2018-03-21
Identifier:N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide
KPM
KPM
Name:2-(acetylamino)-4-O-{2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranose
Formula:C19 H30 N2 O13
SMILES:CC(=O)NC1C(C(C(OC1O)CO)OC3OC2COC(C(O)=O)(C)OC2C(O)C3NC(C)=O)O
InChi:InChI=1S/C19H30N2O13/c1-6(23)20-10-12(25)14(8(4-22)31-16(10)27)33-17-11(21-7(2)24)13(26)15-9(32-17)5-30-19(3,34-15)18(28)29/h8-17,22,25-27H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,28,29)/t8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,19+/m1/s1
Definition date:2017-12-06
Last modified:2018-03-16
Release date:2018-03-21
Identifier:2-(acetylamino)-4-O-{2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranose
81U
81U
Name:3-azanylphenazin-2-ol
Formula:C12 H9 N3 O
SMILES:Nc1cc2nc3ccccc3nc2cc1O
InChi:InChI=1S/C12H9N3O/c13-7-5-10-11(6-12(7)16)15-9-4-2-1-3-8(9)14-10/h1-6,16H,13H2
Definition date:2017-03-21
Last modified:2018-03-16
Release date:2018-03-21
Identifier:3-azanylphenazin-2-ol
MVG
MVG
Name:4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
Formula:C21 H19 N5 O2
SMILES:O=C(O)c1ccc(cc1)c2nc(cnc2)n4ncc3ccc(cc34)NC(C)C
InChi:InChI=1S/C21H19N5O2/c1-13(2)24-17-8-7-16-10-23-26(19(16)9-17)20-12-22-11-18(25-20)14-3-5-15(6-4-14)21(27)28/h3-13,24H,1-2H3,(H,27,28)
Definition date:2013-09-26
Last modified:2018-03-16
Release date:2018-03-21
Identifier:4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
8G0
8G0
Name:benzene-1,3-dicarboxylic acid
Formula:C8 H6 O4
SMILES:OC(=O)c1cccc(c1)C(O)=O
InChi:InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Definition date:2017-06-30
Last modified:2018-03-16
Release date:2018-03-21
Identifier:benzene-1,3-dicarboxylic acid
8GL
8GL
Name:(2S)-2-azanyl-2-oxidanyl-pentanedioic acid
Formula:C5 H9 N O5
SMILES:N[C](O)(CCC(O)=O)C(O)=O
InChi:InChI=1S/C5H9NO5/c6-5(11,4(9)10)2-1-3(7)8/h11H,1-2,6H2,(H,7,8)(H,9,10)/t5-/m0/s1
Definition date:2017-07-05
Last modified:2018-03-16
Release date:2018-03-21
Identifier:(2~{S})-2-azanyl-2-oxidanyl-pentanedioic acid
BNY
BNY
Name:2-[(2-methyl-3-nitrophenyl)amino]benzoic acid
Formula:C14 H12 N2 O4
SMILES:O=C(c2ccccc2Nc1c(c(N(=O)=O)ccc1)C)O
InChi:InChI=1S/C14H12N2O4/c1-9-11(7-4-8-13(9)16(19)20)15-12-6-3-2-5-10(12)14(17)18/h2-8,15H,1H3,(H,17,18)
Definition date:2017-08-17
Last modified:2018-03-16
Release date:2018-03-21
Identifier:2-[(2-methyl-3-nitrophenyl)amino]benzoic acid
90P
90P
Name:N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine
Formula:C24 H37 N5 O2
SMILES:c3(nc(NC1CCN(CC)CC1)c2cc(OC)c(cc2n3)OC)N(C)C4CCCCC4
InChi:InChI=1S/C24H37N5O2/c1-5-29-13-11-17(12-14-29)25-23-19-15-21(30-3)22(31-4)16-20(19)26-24(27-23)28(2)18-9-7-6-8-10-18/h15-18H,5-14H2,1-4H3,(H,25,26,27)
Definition date:2017-03-24
Last modified:2018-03-16
Release date:2018-03-21
Identifier:N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine
952
952
Name:5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione
Formula:C23 H25 N3 O3
SMILES:CC1=CN([CH]2CCCN(C2)Cc3cccc(Oc4ccccc4)c3)C(=O)NC1=O
InChi:InChI=1S/C23H25N3O3/c1-17-14-26(23(28)24-22(17)27)19-8-6-12-25(16-19)15-18-7-5-11-21(13-18)29-20-9-3-2-4-10-20/h2-5,7,9-11,13-14,19H,6,8,12,15-16H2,1H3,(H,24,27,28)/t19-/m0/s1
Definition date:2017-04-21
Last modified:2018-03-16
Release date:2018-03-21
Identifier:5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione
9D5
9D5
Name:2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2,3-dihydro-1~{H}-quinazolin-4-one
Formula:C17 H19 N3 O2
SMILES:CN(CCO)c1ccc(cc1)[CH]2NC(=O)c3ccccc3N2
InChi:InChI=1S/C17H19N3O2/c1-20(10-11-21)13-8-6-12(7-9-13)16-18-15-5-3-2-4-14(15)17(22)19-16/h2-9,16,18,21H,10-11H2,1H3,(H,19,22)/t16-/m0/s1
Definition date:2017-05-10
Last modified:2018-03-16
Release date:2018-03-21
Identifier:2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2,3-dihydro-1~{H}-quinazolin-4-one
D3H
D3H
Name:~{N}-(4-aminophenyl)-2-azanyl-ethanamide
Formula:C8 H11 N3 O
SMILES:NCC(=O)Nc1ccc(N)cc1
InChi:InChI=1S/C8H11N3O/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5,9-10H2,(H,11,12)
Definition date:2017-12-16
Last modified:2018-03-16
Release date:2018-03-21
Identifier:~{N}-(4-aminophenyl)-2-azanyl-ethanamide
C4V
C4V
Name:(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
Formula:C26 H35 N3 O3
SMILES:CC(CN(CC(C)C)c1ccc(cc1NC(Nc2ccc(cc2)C)=O)C3C(C(=O)O)C3)C
InChi:InChI=1S/C26H35N3O3/c1-16(2)14-29(15-17(3)4)24-11-8-19(21-13-22(21)25(30)31)12-23(24)28-26(32)27-20-9-6-18(5)7-10-20/h6-12,16-17,21-22H,13-15H2,1-5H3,(H,30,31)(H2,27,28,32)/t21-,22-/m1/s1
Definition date:2017-09-13
Last modified:2018-03-16
Release date:2018-03-21
Identifier:(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
C51
C51
Name:(2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide
Formula:C25 H25 N3 O
SMILES:c1(ccc(C#N)cc1)NC(C(C4CCC(c2ccnc3c2cccc3)CC4)C)=O
InChi:InChI=1S/C25H25N3O/c1-17(25(29)28-21-12-6-18(16-26)7-13-21)19-8-10-20(11-9-19)22-14-15-27-24-5-3-2-4-23(22)24/h2-7,12-15,17,19-20H,8-11H2,1H3,(H,28,29)/t17-,19-,20+/m1/s1
Definition date:2017-09-13
Last modified:2018-03-16
Release date:2018-03-21
Identifier:(2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide
E3S
E3S
Name:(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
Formula:C26 H28 F N3 O5
SMILES:c3cc2C(C(=O)Nc1cc(c(cc1)C(C)(C)C)F)N(CCc2cc3OC)C(CC4=CC(=O)NO4)=O
InChi:InChI=1S/C26H28FN3O5/c1-26(2,3)20-8-5-16(12-21(20)27)28-25(33)24-19-7-6-17(34-4)11-15(19)9-10-30(24)23(32)14-18-13-22(31)29-35-18/h5-8,11-13,24H,9-10,14H2,1-4H3,(H,28,33)(H,29,31)/t24-/m1/s1
Definition date:2017-11-30
Last modified:2018-03-16
Release date:2018-03-21
Identifier:(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
E3V
E3V
Name:{cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid
Formula:C28 H30 F N3 O5
SMILES:c5cc1c(CCN(C1C(=O)Nc2cc3c(c(c2)F)C(C=C3)(C)C)C(C4CC(CC(O)=O)C4)=O)nc5OC
InChi:InChI=1S/C28H30FN3O5/c1-28(2)8-6-16-13-18(14-20(29)24(16)28)30-26(35)25-19-4-5-22(37-3)31-21(19)7-9-32(25)27(36)17-10-15(11-17)12-23(33)34/h4-6,8,13-15,17,25H,7,9-12H2,1-3H3,(H,30,35)(H,33,34)/t15-,17+,25-/m1/s1
Definition date:2017-11-30
Last modified:2018-03-16
Release date:2018-03-21
Identifier:{cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid

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数据于2024-10-09公开中

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