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L3Z
L3Z
Name:8-oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one
Formula:C24 H22 N4 O2
SMILES:O=C1Nc2nc3ccccc3n2CCCCCOc4ccccc4c5cc1ccn5
InChi:InChI=1S/C24H22N4O2/c29-23-17-12-13-25-20(16-17)18-8-2-5-11-22(18)30-15-7-1-6-14-28-21-10-4-3-9-19(21)26-24(28)27-23/h2-5,8-13,16H,1,6-7,14-15H2,(H,26,27,29)
Definition date:2019-07-19
Last modified:2019-11-15
Release date:2019-11-20
CQO
CQO
Name:3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine
Formula:C18 H20 N2 O2 S
SMILES:COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1
InChi:InChI=1S/C18H20N2O2S/c1-21-12-4-6-16-14(10-12)18(23-9-3-8-19)15-11-13(22-2)5-7-17(15)20-16/h4-7,10-11H,3,8-9,19H2,1-2H3
Definition date:2019-05-14
Last modified:2019-11-15
Release date:2019-11-20
Identifier:3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine
KDS
KDS
Name:4-[(quinolin-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
Formula:C23 H22 F3 N3 O2
SMILES:c4c(ccc(NC(=O)N1CCC(CC1)Cc3cnc2ccccc2c3)c4)OC(F)(F)F
InChi:InChI=1S/C23H22F3N3O2/c24-23(25,26)31-20-7-5-19(6-8-20)28-22(30)29-11-9-16(10-12-29)13-17-14-18-3-1-2-4-21(18)27-15-17/h1-8,14-16H,9-13H2,(H,28,30)
Definition date:2018-11-26
Last modified:2019-11-15
Release date:2019-11-20
Identifier:4-[(quinolin-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
MKP
MKP
Name:3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide
Formula:C21 H21 N5 O3
SMILES:c1c(ccc(c1c2cc3c(nc2)N(C(N3)=O)C(C)(C)C)C)C(Nc4ccon4)=O
InChi:InChI=1S/C21H21N5O3/c1-12-5-6-13(19(27)24-17-7-8-29-25-17)9-15(12)14-10-16-18(22-11-14)26(20(28)23-16)21(2,3)4/h5-11H,1-4H3,(H,23,28)(H,24,25,27)
Definition date:2019-04-08
Last modified:2019-11-15
Release date:2019-11-20
Identifier:3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide
H3B
H3B
Name:3-trimethylsilylpropane-1-sulfonic acid
Formula:C6 H16 O3 S Si
SMILES:C[Si](C)(C)CCC[S](O)(=O)=O
InChi:InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)
Definition date:2018-11-12
Last modified:2019-11-15
Release date:2019-11-20
Identifier:3-trimethylsilylpropane-1-sulfonic acid
H4N
H4N
Name:5-bromanyl-1~{H}-indole
Formula:C8 H6 Br N
SMILES:Brc1ccc2[nH]ccc2c1
InChi:InChI=1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
Definition date:2018-11-15
Last modified:2019-11-15
Release date:2019-11-20
Identifier:5-bromanyl-1~{H}-indole
K9V
K9V
Name:N-{cis-4-[(2,6-difluorophenyl)methoxy]cyclohexyl}-N'-(3-phenylpropyl)urea
Formula:C23 H28 F2 N2 O2
SMILES:c3ccc(CCCNC(=O)NC1CCC(CC1)OCc2c(F)cccc2F)cc3
InChi:InChI=1S/C23H28F2N2O2/c24-21-9-4-10-22(25)20(21)16-29-19-13-11-18(12-14-19)27-23(28)26-15-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,18-19H,5,8,11-16H2,(H2,26,27,28)/t18-,19+
Definition date:2018-11-16
Last modified:2019-11-15
Release date:2019-11-20
Identifier:N-{cis-4-[(2,6-difluorophenyl)methoxy]cyclohexyl}-N'-(3-phenylpropyl)urea
GV7
GV7
Name:4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol
Formula:C12 H11 N5 O
SMILES:n12c(cc(C)nc1ncn2)Nc3ccc(O)cc3
InChi:InChI=1S/C12H11N5O/c1-8-6-11(17-12(15-8)13-7-14-17)16-9-2-4-10(18)5-3-9/h2-7,16,18H,1H3
Definition date:2018-06-01
Last modified:2019-11-12
Release date:2019-04-10
Identifier:4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol
FOZ
FOZ
Name:N-[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid
Formula:C20 H23 N7 O7
SMILES:O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(C=O)C=3C(=O)N=C(NC=3NC2)N)CCC(=O)O
InChi:InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1
Definition date:2011-09-12
Last modified:2019-11-12
Identifier:N-[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid
Q5D
Q5D
Name:4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide
Formula:C16 H14 N2 O S
SMILES:c1(ccc(cc1)C(N(C2CC2)Cc3sccc3)=O)C#N
InChi:InChI=1S/C16H14N2OS/c17-10-12-3-5-13(6-4-12)16(19)18(14-7-8-14)11-15-2-1-9-20-15/h1-6,9,14H,7-8,11H2
Definition date:2019-09-23
Last modified:2019-11-08
Release date:2019-11-13
Identifier:4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide
Q5G
Q5G
Name:3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
Formula:C14 H16 N2 O5 S
SMILES:C(=O)(O)CCSCC(N2c1c(cccc1)OC(C2)C(N)=O)=O
InChi:InChI=1S/C14H16N2O5S/c15-14(20)11-7-16(9-3-1-2-4-10(9)21-11)12(17)8-22-6-5-13(18)19/h1-4,11H,5-8H2,(H2,15,20)(H,18,19)/t11-/m1/s1
Definition date:2019-09-23
Last modified:2019-11-08
Release date:2019-11-13
Identifier:3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
Q5M
Q5M
Name:4-(naphthalen-1-yl)-4-oxobutanoic acid
Formula:C14 H12 O3
SMILES:c1(C(CCC(O)=O)=O)cccc2c1cccc2
InChi:InChI=1S/C14H12O3/c15-13(8-9-14(16)17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,16,17)
Definition date:2019-09-23
Last modified:2019-11-08
Release date:2019-11-13
Identifier:4-(naphthalen-1-yl)-4-oxobutanoic acid
G3J
G3J
Name:1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one
Formula:C21 H21 Cl N4 O
SMILES:n1nccc1c3cc4C(Nc2c(cccc2)Cl)CC(C)N(C(C)=O)c4cc3
InChi:InChI=1S/C21H21ClN4O/c1-13-11-20(24-19-6-4-3-5-17(19)22)16-12-15(18-9-10-23-25-18)7-8-21(16)26(13)14(2)27/h3-10,12-13,20,24H,11H2,1-2H3,(H,23,25)/t13-,20+/m0/s1
Definition date:2018-05-03
Last modified:2019-11-08
Release date:2019-11-13
Identifier:1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one
G7V
G7V
Name:4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
Formula:C22 H21 N5 O
SMILES:c1c(nnc1)c4cc3C(Nc2ccc(C#N)cc2)CC(C)N(C(C)=O)c3cc4
InChi:InChI=1S/C22H21N5O/c1-14-11-21(25-18-6-3-16(13-23)4-7-18)19-12-17(20-9-10-24-26-20)5-8-22(19)27(14)15(2)28/h3-10,12,14,21,25H,11H2,1-2H3,(H,24,26)/t14-,21+/m0/s1
Definition date:2018-05-14
Last modified:2019-11-08
Release date:2019-11-13
Identifier:4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
KHS
KHS
Name:N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide
Formula:C18 H18 Cl F3 N2 O3 S2
SMILES:Clc1ccccc1SCCNC(=O)C(C)(C)S(=O)(=O)c2ccc(cn2)C(F)(F)F
InChi:InChI=1S/C18H18ClF3N2O3S2/c1-17(2,16(25)23-9-10-28-14-6-4-3-5-13(14)19)29(26,27)15-8-7-12(11-24-15)18(20,21)22/h3-8,11H,9-10H2,1-2H3,(H,23,25)
Definition date:2018-12-07
Last modified:2019-11-08
Release date:2019-11-13
Identifier:N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide
KS8
KS8
Name:fosinoprilat
Formula:C23 H34 N O5 P
SMILES:OC(=O)[CH]1C[CH](CN1C(=O)C[P](O)(=O)CCCCc2ccccc2)C3CCCCC3
InChi:InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1
Definition date:2019-06-19
Last modified:2019-11-08
Release date:2019-11-13
Identifier:(2~{S},4~{S})-4-cyclohexyl-1-[2-[oxidanyl(4-phenylbutyl)phosphoryl]ethanoyl]pyrrolidine-2-carboxylic acid
KSN
KSN
Name:(2~{S})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid
Formula:C10 H16 N2 O7
SMILES:N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1
Definition date:2019-06-20
Last modified:2019-11-08
Release date:2019-11-13
Identifier:(2~{S})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid
M4J
M4J
Name:N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide
Formula:C26 H19 F3 N4 O
SMILES:c5cc4c3c(cc(c2n(c1ccc(NC(=O)CN)cc1)nc(C(F)(F)F)c2)cc3)ccc4cc5
InChi:InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)
Definition date:2019-03-22
Last modified:2019-11-08
Release date:2019-11-13
Identifier:N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide
M8Z
M8Z
Name:2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide
Formula:C24 H30 N8 O
SMILES:CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(c1)C(C)(C)C#N
InChi:InChI=1S/C24H30N8O/c1-23(2,13-25)15-8-16(24(3,4)14-26)10-18(9-15)30-21-19(20(28)33)11-29-22(31-21)32-7-5-6-17(27)12-32/h8-11,17H,5-7,12,27H2,1-4H3,(H2,28,33)(H,29,30,31)/t17-/m0/s1
Definition date:2019-10-08
Last modified:2019-11-08
Release date:2019-11-13
Identifier:2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide
M92
M92
Name:2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide
Formula:C21 H31 N7 O
SMILES:CC(C)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(n1)C(C)C
InChi:InChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1
Definition date:2019-10-08
Last modified:2019-11-08
Release date:2019-11-13
Identifier:2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide
D8C
D8C
Name:N-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1H-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide
Formula:C26 H29 Cl N4 O5 S
SMILES:CN1CCN(CC1)c2ccc3C4=C(CN(CC4)C(=O)c5ccc(N[S](C)(=O)=O)c(Cl)c5)C(=O)Oc3c2C
InChi:InChI=1S/C26H29ClN4O5S/c1-16-23(30-12-10-29(2)11-13-30)7-5-19-18-8-9-31(15-20(18)26(33)36-24(16)19)25(32)17-4-6-22(21(27)14-17)28-37(3,34)35/h4-7,14,28H,8-13,15H2,1-3H3
Definition date:2019-07-17
Last modified:2019-11-08
Release date:2019-11-13
Identifier:~{N}-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1~{H}-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide
NJS
NJS
Name:Itaconyl coenzyme A
Formula:C26 H42 N7 O19 P3 S
SMILES:C/C(C(=O)O)=C/C(=O)SCCNC(O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O
InChi:InChI=1S/C26H42N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14-15,18-20,24,28,34,36-37H,4-7,9-10H2,1-3H3,(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8-/t14-,15+,18-,19-,20+,24-/m1/s1
Definition date:2019-05-14
Last modified:2019-11-08
Release date:2019-11-13
Identifier:5'-O-[(S)-{[(S)-[(3R)-4-({(3S)-3-[(2-{[(2Z)-3-carboxybut-2-enoyl]sulfanyl}ethyl)amino]-3-hydroxypropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
K8D
K8D
Name:4-(methylamino)benzene-1,2-dicarboxylic acid
Formula:C9 H9 N O4
SMILES:c1(cc(NC)ccc1C(O)=O)C(O)=O
InChi:InChI=1S/C9H9NO4/c1-10-5-2-3-6(8(11)12)7(4-5)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14)
Definition date:2018-11-08
Last modified:2019-11-08
Release date:2019-11-13
Identifier:4-(methylamino)benzene-1,2-dicarboxylic acid
K8G
K8G
Name:4-nitrobenzene-1,2-dicarboxylic acid
Formula:C8 H5 N O6
SMILES:C(O)(c1c(C(O)=O)ccc([N+](=O)[O-])c1)=O
InChi:InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
Definition date:2018-11-08
Last modified:2019-11-08
Release date:2019-11-13
Identifier:4-nitrobenzene-1,2-dicarboxylic acid
K8J
K8J
Name:4-fluorobenzene-1,2-dicarboxylic acid
Formula:C8 H5 F O4
SMILES:c1(cc(ccc1C(O)=O)F)C(O)=O
InChi:InChI=1S/C8H5FO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)
Definition date:2018-11-08
Last modified:2019-11-08
Release date:2019-11-13
Identifier:4-fluorobenzene-1,2-dicarboxylic acid

245663

数据于2025-12-03公开中

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