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H7B
H7B
表記:2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
組成式:C27 H31 Cl N6 O2
SMILES:COc1ccc2n3c(C)nnc3[CH](CC(=O)N4CCC(CC4)N(C)C)N=C(c5ccc(Cl)cc5)c2c1
InChi:InChI=1S/C27H31ClN6O2/c1-17-30-31-27-23(16-25(35)33-13-11-20(12-14-33)32(2)3)29-26(18-5-7-19(28)8-6-18)22-15-21(36-4)9-10-24(22)34(17)27/h5-10,15,20,23H,11-14,16H2,1-4H3/t23-/m0/s1
定義日:2018-11-19
最終更新日:2019-11-22
公開日:2019-11-27
識別子(ID):2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
H7E
H7E
表記:[1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium
組成式:C34 H39 Cl N7 O2
SMILES:COc1ccc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)N=C(c6ccc(Cl)cc6)c2c1
InChi:InChI=1S/C34H38ClN7O2/c1-22-38-39-34-30(21-32(43)36-25-10-12-26(13-11-25)40-18-16-27(17-19-40)42(2,3)4)37-33(23-6-8-24(35)9-7-23)29-20-28(44-5)14-15-31(29)41(22)34/h6-15,20,27,30H,16-19,21H2,1-5H3/p+1/t30-/m0/s1
定義日:2018-11-19
最終更新日:2019-11-22
公開日:2019-11-27
識別子(ID):[1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium
HJW
HJW
表記:ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate
組成式:C17 H18 Cl N O3 S
SMILES:CCOC(=O)[CH](C)N(C(=O)c1sccc1)c2c(C)cccc2Cl
InChi:InChI=1S/C17H18ClNO3S/c1-4-22-17(21)12(3)19(16(20)14-9-6-10-23-14)15-11(2)7-5-8-13(15)18/h5-10,12H,4H2,1-3H3/t12-/m0/s1
定義日:2018-12-11
最終更新日:2019-11-22
公開日:2019-11-27
識別子(ID):ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate
HKE
HKE
表記:propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate
組成式:C17 H17 Cl2 N O4
SMILES:CC(C)OC(=O)[CH](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl
InChi:InChI=1S/C17H17Cl2NO4/c1-10(2)24-17(22)11(3)20(16(21)14-8-5-9-23-14)15-12(18)6-4-7-13(15)19/h4-11H,1-3H3/t11-/m0/s1
定義日:2018-12-12
最終更新日:2019-11-22
公開日:2019-11-27
識別子(ID):propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate
HKZ
HKZ
表記:1-[2,6-bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole
組成式:C21 H16 Cl2 N2 O
SMILES:Cc1n(c(nc1Cc2ccccc2)c3occc3)c4c(Cl)cccc4Cl
InChi:InChI=1S/C21H16Cl2N2O/c1-14-18(13-15-7-3-2-4-8-15)24-21(19-11-6-12-26-19)25(14)20-16(22)9-5-10-17(20)23/h2-12H,13H2,1H3
定義日:2018-12-13
最終更新日:2019-11-22
公開日:2019-11-27
識別子(ID):1-[2,6-bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole
HL8
HL8
表記:1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid
組成式:C19 H13 Cl3 F3 N3 O3
SMILES:Cc1n(c(nc1C(F)(F)F)c2oc(Cl)cc2)c3c(Cl)ccc(N4CC(C4)C(O)=O)c3Cl
InChi:InChI=1S/C19H13Cl3F3N3O3/c1-8-16(19(23,24)25)26-17(12-4-5-13(21)31-12)28(8)15-10(20)2-3-11(14(15)22)27-6-9(7-27)18(29)30/h2-5,9H,6-7H2,1H3,(H,29,30)
定義日:2018-12-13
最終更新日:2019-11-22
公開日:2019-11-27
識別子(ID):1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid
JBG
JBG
表記:N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzene-1-carbonyl}-L-phenylalanine
組成式:C23 H27 Cl2 N3 O5
SMILES:C1CN(CCN1C)CCOc3c(cc(C(=O)NC(Cc2ccccc2)C(O)=O)c(O)c3Cl)Cl
InChi:InChI=1S/C23H27Cl2N3O5/c1-27-7-9-28(10-8-27)11-12-33-21-17(24)14-16(20(29)19(21)25)22(30)26-18(23(31)32)13-15-5-3-2-4-6-15/h2-6,14,18,29H,7-13H2,1H3,(H,26,30)(H,31,32)/t18-/m0/s1
定義日:2018-08-28
最終更新日:2019-11-22
公開日:2019-11-27
識別子(ID):N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzene-1-carbonyl}-L-phenylalanine
UZ0
UZ0
表記:2'-azido-2'-deoxyuridine
組成式:C9 H11 N5 O5
SMILES:N1(C=CC(NC1=O)=O)C2OC(C(C2N=[N+]=[N-])O)CO
InChi:InChI=1S/C9H11N5O5/c10-13-12-6-7(17)4(3-15)19-8(6)14-2-1-5(16)11-9(14)18/h1-2,4,6-8,15,17H,3H2,(H,11,16,18)/t4-,6-,7-,8-/m1/s1
定義日:2019-01-21
最終更新日:2019-11-22
公開日:2019-11-27
識別子(ID):2'-azido-2'-deoxyuridine
YYR
YYR
表記:2-(acetylamino)-1,5-anhydro-2-deoxy-D-mannitol
組成式:C8 H15 N O5
SMILES:O=C(NC1C(O)C(O)C(OC1)CO)C
InChi:InChI=1S/C8H15NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h5-8,10,12-13H,2-3H2,1H3,(H,9,11)/t5-,6-,7-,8-/m1/s1
定義日:2012-12-18
最終更新日:2019-11-20
公開日:2019-11-20
識別子(ID):2-(acetylamino)-1,5-anhydro-2-deoxy-D-mannitol
PBP
PBP
表記:p-Bromophenacyl bromide
組成式:C8 H6 Br2 O
SMILES:C(C(c1ccc(cc1)Br)=O)Br
InChi:InChI=1S/C8H6Br2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
定義日:1999-07-08
最終更新日:2019-11-18
識別子(ID):2-bromo-1-(4-bromophenyl)ethan-1-one
L1H
L1H
表記:3-fluoranyl-~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-5-pyridin-3-yl-benzamide
組成式:C23 H21 F N4 O2
SMILES:CC(C)(O)Cn1c(NC(=O)c2cc(F)cc(c2)c3cccnc3)nc4ccccc14
InChi:InChI=1S/C23H21FN4O2/c1-23(2,30)14-28-20-8-4-3-7-19(20)26-22(28)27-21(29)17-10-16(11-18(24)12-17)15-6-5-9-25-13-15/h3-13,30H,14H2,1-2H3,(H,26,27,29)
定義日:2019-07-12
最終更新日:2019-11-15
公開日:2019-11-20
識別子(ID):3-fluoranyl-~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-5-pyridin-3-yl-benzamide
L1K
L1K
表記:~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-2-phenyl-pyridine-4-carboxamide
組成式:C23 H22 N4 O2
SMILES:CC(C)(O)Cn1c(NC(=O)c2ccnc(c2)c3ccccc3)nc4ccccc14
InChi:InChI=1S/C23H22N4O2/c1-23(2,29)15-27-20-11-7-6-10-18(20)25-22(27)26-21(28)17-12-13-24-19(14-17)16-8-4-3-5-9-16/h3-14,29H,15H2,1-2H3,(H,25,26,28)
定義日:2019-07-12
最終更新日:2019-11-15
公開日:2019-11-20
識別子(ID):~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-2-phenyl-pyridine-4-carboxamide
L3Z
L3Z
表記: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
組成式: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)
定義日:2019-07-19
最終更新日:2019-11-15
公開日:2019-11-20
CQO
CQO
表記:3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine
組成式: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
定義日:2019-05-14
最終更新日:2019-11-15
公開日:2019-11-20
識別子(ID):3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine
K9V
K9V
表記:N-{cis-4-[(2,6-difluorophenyl)methoxy]cyclohexyl}-N'-(3-phenylpropyl)urea
組成式: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+
定義日:2018-11-16
最終更新日:2019-11-15
公開日:2019-11-20
識別子(ID):N-{cis-4-[(2,6-difluorophenyl)methoxy]cyclohexyl}-N'-(3-phenylpropyl)urea
KC4
KC4
表記:N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide
組成式:C22 H24 F3 N3 O4
SMILES:C2(CCC(NC(=O)Nc1ccc(cc1)OC(F)(F)F)CC2)Oc3ccc(C(NC)=O)cc3
InChi:InChI=1S/C22H24F3N3O4/c1-26-20(29)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)27-21(30)28-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H,26,29)(H2,27,28,30)/t15-,18-
定義日:2018-11-19
最終更新日:2019-11-15
公開日:2019-11-20
識別子(ID):N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide
KDS
KDS
表記:4-[(quinolin-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
組成式: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)
定義日:2018-11-26
最終更新日:2019-11-15
公開日:2019-11-20
識別子(ID):4-[(quinolin-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
KJ1
KJ1
表記:N-(8-amino-8-oxooctyl)nonanamide
組成式:C17 H34 N2 O2
SMILES:C(CNC(CCCCCCCC)=O)CCCCCC(=O)N
InChi:InChI=1S/C17H34N2O2/c1-2-3-4-5-8-11-14-17(21)19-15-12-9-6-7-10-13-16(18)20/h2-15H2,1H3,(H2,18,20)(H,19,21)
定義日:2018-12-10
最終更新日:2019-11-15
公開日:2019-11-20
識別子(ID):N-(8-amino-8-oxooctyl)nonanamide
MKP
MKP
表記: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
組成式: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)
定義日:2019-04-08
最終更新日:2019-11-15
公開日:2019-11-20
識別子(ID):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
GZE
GZE
表記:[4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] sulfamate
組成式:C14 H11 Cl F3 N3 O4 S
SMILES:N[S](=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1
InChi:InChI=1S/C14H11ClF3N3O4S/c15-12-6-3-9(7-11(12)14(16,17)18)21-13(22)20-8-1-4-10(5-2-8)25-26(19,23)24/h1-7H,(H2,19,23,24)(H2,20,21,22)
定義日:2018-10-26
最終更新日:2019-11-15
公開日:2019-11-20
識別子(ID):[4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] sulfamate
GZH
GZH
表記:1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
組成式:C16 H15 Cl F3 N3 O3 S
SMILES:N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1
InChi:InChI=1S/C16H15ClF3N3O3S/c17-14-6-3-11(9-13(14)16(18,19)20)23-15(24)22-8-7-10-1-4-12(5-2-10)27(21,25)26/h1-6,9H,7-8H2,(H2,21,25,26)(H2,22,23,24)
定義日:2018-10-26
最終更新日:2019-11-15
公開日:2019-11-20
識別子(ID):1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
H0W
H0W
表記:6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide
組成式:C40 H37 Cl2 N7 O3
SMILES:C[CH](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)c8ccc(Cl)cc8
InChi:InChI=1S/C40H37Cl2N7O3/c1-25(26-10-12-28(41)13-11-26)49-24-44-35(27-7-3-2-4-8-27)37(49)34-31-15-14-29(42)23-33(31)45-36(34)39(50)46-32-9-5-18-43-38(32)47-20-16-30(17-21-47)48-19-6-22-52-40(48)51/h2-5,7-15,18,23-25,30,45H,6,16-17,19-22H2,1H3,(H,46,50)/t25-/m0/s1
定義日:2018-11-01
最終更新日:2019-11-15
公開日:2019-11-20
識別子(ID):6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide
H3B
H3B
表記:3-trimethylsilylpropane-1-sulfonic acid
組成式: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)
定義日:2018-11-12
最終更新日:2019-11-15
公開日:2019-11-20
識別子(ID):3-trimethylsilylpropane-1-sulfonic acid
QCV
QCV
表記:N-(4-nitrophenyl)methanimine
組成式:C7 H6 N2 O2
SMILES:C=Nc1ccc(cc1)N(=O)=O
InChi:InChI=1S/C7H6N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5H,1H2
定義日:2019-10-16
最終更新日:2019-11-15
公開日:2019-11-20
識別子(ID):N-(4-nitrophenyl)methanimine
QL7
QL7
表記:N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C24 H27 F N6 O4
SMILES:C(F)(C(C)(C)O)CN1Cc2c(C1=O)cc(c(c2)NC(=O)c3cnn4c3nccc4)N5CCOCC5
InChi:InChI=1S/C24H27FN6O4/c1-24(2,34)20(25)14-30-13-15-10-18(19(11-16(15)23(30)33)29-6-8-35-9-7-29)28-22(32)17-12-27-31-5-3-4-26-21(17)31/h3-5,10-12,20,34H,6-9,13-14H2,1-2H3,(H,28,32)/t20-/m1/s1
定義日:2019-11-13
最終更新日:2019-11-15
公開日:2019-11-20
識別子(ID):N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

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