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Y2V
Y2V
Name:4-(5-methylfuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
Formula:C13 H16 F3 N3 O3
SMILES:N2(C(NCC(F)(F)F)=O)CCN(C(c1ccc(C)o1)=O)CC2
InChi:InChI=1S/C13H16F3N3O3/c1-9-2-3-10(22-9)11(20)18-4-6-19(7-5-18)12(21)17-8-13(14,15)16/h2-3H,4-8H2,1H3,(H,17,21)
Definition date:2021-02-01
Last modified:2021-02-12
Release date:2021-02-17
Identifier:4-(5-methylfuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
Y31
Y31
Name:5-bromopyridine-3-carboxylic acid
Formula:C6 H4 Br N O2
SMILES:c1(Br)cc(cnc1)C(O)=O
InChi:InChI=1S/C6H4BrNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)
Definition date:2021-02-01
Last modified:2021-02-12
Release date:2021-02-17
Identifier:5-bromopyridine-3-carboxylic acid
Y34
Y34
Name:2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid
Formula:C7 H6 O4 S
SMILES:C2COc1c(csc1C(=O)O)O2
InChi:InChI=1S/C7H6O4S/c8-7(9)6-5-4(3-12-6)10-1-2-11-5/h3H,1-2H2,(H,8,9)
Definition date:2021-02-01
Last modified:2021-02-12
Release date:2021-02-17
Identifier:2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid
Y3P
Y3P
Name:(~{Z})-2-oxidanylbut-2-enedioic acid
Formula:C4 H4 O5
SMILES:OC(=O)C=C(O)C(O)=O
InChi:InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-
Definition date:2021-02-01
Last modified:2021-02-12
Release date:2021-02-17
Identifier:(~{Z})-2-oxidanylbut-2-enedioic acid
Y3V
Y3V
Name:(2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
Formula:C16 H24 N4 O2
SMILES:N3(C(=O)c1cccn1C)CCN(C(=O)NCC2CC2)C(C)C3
InChi:InChI=1S/C16H24N4O2/c1-12-11-19(15(21)14-4-3-7-18(14)2)8-9-20(12)16(22)17-10-13-5-6-13/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,17,22)/t12-/m0/s1
Definition date:2021-02-03
Last modified:2021-02-12
Release date:2021-02-17
Identifier:(2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
Y44
Y44
Name:N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
Formula:C16 H18 N4 O2 S
SMILES:N(Cc1cccnc1)C(N3CCN(C(=O)c2cccs2)CC3)=O
InChi:InChI=1S/C16H18N4O2S/c21-15(14-4-2-10-23-14)19-6-8-20(9-7-19)16(22)18-12-13-3-1-5-17-11-13/h1-5,10-11H,6-9,12H2,(H,18,22)
Definition date:2021-02-03
Last modified:2021-02-12
Release date:2021-02-17
Identifier:N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
Y47
Y47
Name:4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide
Formula:C17 H20 N4 O3
SMILES:N1(CCN(CC1)C(NCc2cnccc2)=O)C(c3ccc(C)o3)=O
InChi:InChI=1S/C17H20N4O3/c1-13-4-5-15(24-13)16(22)20-7-9-21(10-8-20)17(23)19-12-14-3-2-6-18-11-14/h2-6,11H,7-10,12H2,1H3,(H,19,23)
Definition date:2021-02-03
Last modified:2021-02-12
Release date:2021-02-17
Identifier:4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide
MXB
MXB
Name:(R,E)-2-(hydroxyimino)-N-(3-(4-((2-methyl-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-phenylpropyl)acetamide
Formula:C18 H21 N7 O2
SMILES:Cc1nccn1Cc2cn(CC[CH](NC(=O)C=NO)c3ccccc3)nn2
InChi:InChI=1S/C18H21N7O2/c1-14-19-8-10-24(14)12-16-13-25(23-22-16)9-7-17(21-18(26)11-20-27)15-5-3-2-4-6-15/h2-6,8,10-11,13,17,27H,7,9,12H2,1H3,(H,21,26)/b20-11+/t17-/m1/s1
Synonyms:(2~{E})-2-hydroxyimino-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide
Definition date:2019-10-28
Last modified:2021-02-12
Release date:2020-07-15
Identifier:(2~{E})-2-hydroxyimino-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide
R2K
R2K
Name:(3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium
Formula:C3 H2 Na2 O4
SMILES:[Na]OC(=O)CC(=O)O[Na]
InChi:InChI=1S/C3H4O4.2Na/c4-2(5)1-3(6)7
Definition date:2020-08-26
Last modified:2021-02-12
Release date:2021-02-17
Identifier:(3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium
R2Q
R2Q
Name:3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile
Formula:C20 H13 N3
SMILES:N#Cc1cccc(c1)c2ccc3nc(cn3c2)c4ccccc4
InChi:InChI=1S/C20H13N3/c21-12-15-5-4-8-17(11-15)18-9-10-20-22-19(14-23(20)13-18)16-6-2-1-3-7-16/h1-11,13-14H
Definition date:2020-08-26
Last modified:2021-02-12
Release date:2021-02-17
Identifier:3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile
O5Z
O5Z
Name:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
Formula:C19 H22 Br N3 O3
SMILES:N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3oc(Br)cc3
InChi:InChI=1S/C19H22BrN3O3/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1
Definition date:2020-02-10
Last modified:2021-02-12
Release date:2021-02-17
Identifier:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
R5S
R5S
Name:3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
Formula:C23 H26 N8
SMILES:N(c2ccc(C1CCNCC1)cc2)c5nc3NCCc3c(c4cnn(CCC#N)c4)n5
InChi:InChI=1S/C23H26N8/c24-9-1-13-31-15-18(14-27-31)21-20-8-12-26-22(20)30-23(29-21)28-19-4-2-16(3-5-19)17-6-10-25-11-7-17/h2-5,14-15,17,25H,1,6-8,10-13H2,(H2,26,28,29,30)
Definition date:2020-01-30
Last modified:2021-02-12
Release date:2021-02-17
Identifier:3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
R5Y
R5Y
Name:4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
Formula:C24 H27 N7
SMILES:c2c(ccc(C1CCNCC1)c2)Nc5nc(c3cn(CCC=C)nc3)c4ccnc4n5
InChi:InChI=1S/C24H27N7/c1-2-3-14-31-16-19(15-27-31)22-21-10-13-26-23(21)30-24(29-22)28-20-6-4-17(5-7-20)18-8-11-25-12-9-18/h2,4-7,10,13,15-16,18,25H,1,3,8-9,11-12,14H2,(H2,26,28,29,30)
Definition date:2020-01-30
Last modified:2021-02-12
Release date:2021-02-17
Identifier:4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
R61
R61
Name:2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione
Formula:C26 H29 F3 N6 O2 S
SMILES:c1c(c(cc(c1)Nc4c(C)cnc(Nc3cc(c(C2CCN(C)CC2)c(c3)F)F)n4)N5CCCS5(=O)=O)F
InChi:InChI=1S/C26H29F3N6O2S/c1-16-15-30-26(32-19-12-21(28)24(22(29)13-19)17-6-9-34(2)10-7-17)33-25(16)31-18-4-5-20(27)23(14-18)35-8-3-11-38(35,36)37/h4-5,12-15,17H,3,6-11H2,1-2H3,(H2,30,31,32,33)
Definition date:2020-01-30
Last modified:2021-02-12
Release date:2021-02-17
Identifier:2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione
R62
R62
Name:4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid
Formula:C21 H22 N2 O2
SMILES:CC1(C)CCC(C)(C)c2nc(cnc12)C#Cc3ccc(cc3)C(O)=O
InChi:InChI=1S/C21H22N2O2/c1-20(2)11-12-21(3,4)18-17(20)22-13-16(23-18)10-7-14-5-8-15(9-6-14)19(24)25/h5-6,8-9,13H,11-12H2,1-4H3,(H,24,25)
Definition date:2020-09-03
Last modified:2021-02-12
Release date:2021-02-17
Identifier:4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid
R6B
R6B
Name:(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid
Formula:C23 H27 N O2
SMILES:CC(C)N1CCC(C)(C)c2cc(ccc12)c3ccc(C=CC(O)=O)cc3
InChi:InChI=1S/C23H27NO2/c1-16(2)24-14-13-23(3,4)20-15-19(10-11-21(20)24)18-8-5-17(6-9-18)7-12-22(25)26/h5-12,15-16H,13-14H2,1-4H3,(H,25,26)/b12-7+
Definition date:2020-09-03
Last modified:2021-02-12
Release date:2021-02-17
Identifier:(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid
R6M
R6M
Name:N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
Formula:C27 H34 F2 N6 O2 S
SMILES:c1(c(ccc(c1)Nc4c(C)cnc(Nc3ccc(C2CCN(C)CC2)c(c3)F)n4)F)NS(C(C)(C)C)(=O)=O
InChi:InChI=1S/C27H34F2N6O2S/c1-17-16-30-26(32-19-6-8-21(23(29)14-19)18-10-12-35(5)13-11-18)33-25(17)31-20-7-9-22(28)24(15-20)34-38(36,37)27(2,3)4/h6-9,14-16,18,34H,10-13H2,1-5H3,(H2,30,31,32,33)
Definition date:2020-02-03
Last modified:2021-02-12
Release date:2021-02-17
Identifier:N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
R6P
R6P
Name:(3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
Formula:C28 H32 N8
SMILES:c5c(c2c1c(ncc1)nc(n2)Nc4ccc(C3CCNCC3)cc4)cnn5C(CC#N)C6CCCC6
InChi:InChI=1S/C28H32N8/c29-13-9-25(21-3-1-2-4-21)36-18-22(17-32-36)26-24-12-16-31-27(24)35-28(34-26)33-23-7-5-19(6-8-23)20-10-14-30-15-11-20/h5-8,12,16-18,20-21,25,30H,1-4,9-11,14-15H2,(H2,31,33,34,35)/t25-/m0/s1
Definition date:2020-02-03
Last modified:2021-02-12
Release date:2021-02-17
Identifier:(3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
V5S
V5S
Name:2-[(4-bromophenyl)amino]ethan-1-ol
Formula:C8 H10 Br N O
SMILES:N(CCO)c1ccc(Br)cc1
InChi:InChI=1S/C8H10BrNO/c9-7-1-3-8(4-2-7)10-5-6-11/h1-4,10-11H,5-6H2
Definition date:2020-06-30
Last modified:2021-02-12
Release date:2021-02-17
Identifier:2-[(4-bromophenyl)amino]ethan-1-ol
R6S
R6S
Name:N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
Formula:C29 H37 F N6 O2 S
SMILES:c5c(Nc3nc(Nc2ccc(C1CCN(CC1)C)c(c2)F)ncc3C)cc4c(CCN4S(C(C)(C)C)(=O)=O)c5
InChi:InChI=1S/C29H37FN6O2S/c1-19-18-31-28(33-22-8-9-24(25(30)16-22)20-10-13-35(5)14-11-20)34-27(19)32-23-7-6-21-12-15-36(26(21)17-23)39(37,38)29(2,3)4/h6-9,16-18,20H,10-15H2,1-5H3,(H2,31,32,33,34)
Definition date:2020-02-03
Last modified:2021-02-12
Release date:2021-02-17
Identifier:N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
V5V
V5V
Name:(1R,3R,15E,28R,29R,30R,31R,34R,36R,39S,41R)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name)
Formula:C24 H26 F2 N10 O8 P2 S2
SMILES:n1cn5c2ncnc(c12)NCC=CCNc8c3c(n(cn3)C7C(C6OP(S)(OCC4C(C(F)C5O4)OP(S)(=O)OCC6O7)=O)F)ncn8
InChi:InChI=1S/C24H26F2N10O8P2S2/c25-13-17-11-5-39-46(38,48)44-18-12(6-40-45(37,47)43-17)42-24(14(18)26)36-10-34-16-20(30-8-32-22(16)36)28-4-2-1-3-27-19-15-21(31-7-29-19)35(9-33-15)23(13)41-11/h1-2,7-14,17-18,23-24H,3-6H2,(H,37,47)(H,38,48)(H,27,29,31)(H,28,30,32)/b2-1+/t11-,12-,13-,14-,17-,18-,23-,24-,45-,46+/m1/s1
Definition date:2020-07-01
Last modified:2021-02-12
Release date:2021-02-17
Identifier:(1R,3R,15E,28R,29R,30R,31R,34R,36R,39S,41R)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name)
R6V
R6V
Name:(3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
Formula:C28 H32 N8
SMILES:c5c(c3nc(Nc2ccc(C1CCNCC1)cc2)nc4nccc34)cnn5C(CC#N)C6CCCC6
InChi:InChI=1S/C28H32N8/c29-13-9-25(21-3-1-2-4-21)36-18-22(17-32-36)26-24-12-16-31-27(24)35-28(34-26)33-23-7-5-19(6-8-23)20-10-14-30-15-11-20/h5-8,12,16-18,20-21,25,30H,1-4,9-11,14-15H2,(H2,31,33,34,35)/t25-/m1/s1
Definition date:2020-02-03
Last modified:2021-02-12
Release date:2021-02-17
Identifier:(3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
VRJ
VRJ
Name:N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide
Formula:C26 H27 F N2 O5 S
SMILES:O=S(=O)(C(C)(C)C)NC(=O)c4c(c3ccc1c(OCC(C1O)Cc2ccccn2)c3)cc(cc4)F
InChi:InChI=1S/C26H27FN2O5S/c1-26(2,3)35(32,33)29-25(31)20-10-8-18(27)14-22(20)16-7-9-21-23(13-16)34-15-17(24(21)30)12-19-6-4-5-11-28-19/h4-11,13-14,17,24,30H,12,15H2,1-3H3,(H,29,31)/t17-,24+/m0/s1
Definition date:2020-09-09
Last modified:2021-02-12
Release date:2021-02-17
Identifier:N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide
RCN
RCN
Name:4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline
Formula:C8 H7 Cl N4
SMILES:Nc1ccc(Cl)cc1c2cn[nH]n2
InChi:InChI=1S/C8H7ClN4/c9-5-1-2-7(10)6(3-5)8-4-11-13-12-8/h1-4H,10H2,(H,11,12,13)
Synonyms:MMG-0363
Definition date:2020-09-24
Last modified:2021-02-12
Release date:2021-02-17
Identifier:4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline
RCQ
RCQ
Name:4-chloranyl-2-(1~{H}-1,2,4-triazol-5-yl)aniline
Formula:C8 H7 Cl N4
SMILES:Nc1ccc(Cl)cc1c2[nH]ncn2
InChi:InChI=1S/C8H7ClN4/c9-5-1-2-7(10)6(3-5)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)
Synonyms:MMG-0706
Definition date:2020-09-24
Last modified:2021-02-12
Release date:2021-02-17
Identifier:4-chloranyl-2-(1~{H}-1,2,4-triazol-5-yl)aniline

244693

数据于2025-11-12公开中

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