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3VI
3VI
表記:1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}
組成式:C13 H14 N4 O2
SMILES:ON=Cc1cc[n+](C[n+]2ccc(C=NO)cc2)cc1
InChi:InChI=1S/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2
定義日:2021-07-06
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}
U8N
U8N
表記:4-oxidanyl-2~{H}-isoquinolin-1-one
組成式:C9 H7 N O2
SMILES:OC1=CNC(=O)c2ccccc12
InChi:InChI=1S/C9H7NO2/c11-8-5-10-9(12)7-4-2-1-3-6(7)8/h1-5,11H,(H,10,12)
定義日:2021-02-02
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:4-oxidanyl-2~{H}-isoquinolin-1-one
4Y4
4Y4
表記:1-[2-[(2R)-2-oxidanyl-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one
組成式:C21 H27 N O3
SMILES:CCCNC[CH](O)COc1ccccc1C(=O)CCc2ccccc2
InChi:InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m1/s1
定義日:2021-08-10
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:1-[2-[(2~{R})-2-oxidanyl-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one
6IY
6IY
表記:(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate
組成式:C28 H56 N O8 P
SMILES:NCCOP(OCC(COC(=O)CCCCCC)OC(CCCCCCCCCCCCCCC)=O)(=O)O
InChi:InChI=1S/C28H56NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-28(31)37-26(25-36-38(32,33)35-23-22-29)24-34-27(30)20-18-8-6-4-2/h26H,3-25,29H2,1-2H3,(H,32,33)/t26-/m1/s1
定義日:2020-12-17
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate
UJ2
UJ2
表記:2-[(~{S})-methoxy-(4-phenylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid
組成式:C22 H18 N2 O3
SMILES:CO[CH](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)c4ccccc4
InChi:InChI=1S/C22H18N2O3/c1-27-20(16-9-7-15(8-10-16)14-5-3-2-4-6-14)21-23-18-12-11-17(22(25)26)13-19(18)24-21/h2-13,20H,1H3,(H,23,24)(H,25,26)/t20-/m0/s1
定義日:2021-02-23
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:2-[(~{S})-methoxy-(4-phenylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid
UJ5
UJ5
表記:2-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid
組成式:C19 H20 N2 O3
SMILES:CO[CH](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)C(C)C
InChi:InChI=1S/C19H20N2O3/c1-11(2)12-4-6-13(7-5-12)17(24-3)18-20-15-9-8-14(19(22)23)10-16(15)21-18/h4-11,17H,1-3H3,(H,20,21)(H,22,23)/t17-/m0/s1
定義日:2021-02-23
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:2-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid
UJ8
UJ8
表記:(~{S})-1~{H}-benzimidazol-2-yl-(4-propan-2-ylphenyl)methanol
組成式:C17 H18 N2 O
SMILES:CC(C)c1ccc(cc1)[CH](O)c2[nH]c3ccccc3n2
InChi:InChI=1S/C17H18N2O/c1-11(2)12-7-9-13(10-8-12)16(20)17-18-14-5-3-4-6-15(14)19-17/h3-11,16,20H,1-2H3,(H,18,19)/t16-/m0/s1
定義日:2021-02-23
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(~{S})-1~{H}-benzimidazol-2-yl-(4-propan-2-ylphenyl)methanol
UJH
UJH
表記:1-methoxy-4-oxoquinoline
組成式:C10 H9 N O2
SMILES:CON1C=CC(=O)c2ccccc12
InChi:InChI=1S/C10H9NO2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3
別名:1-methoxyquinolin-4-one
定義日:2021-02-23
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:1-methoxyquinolin-4-one
UK5
UK5
表記:1-oxidanylquinolin-4-one
組成式:C9 H7 N O2
SMILES:ON1C=CC(=O)c2ccccc12
InChi:InChI=1S/C9H7NO2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H
定義日:2021-02-26
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:1-oxidanylquinolin-4-one
ULW
ULW
表記:[(2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6-dienyl] 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoate
組成式:C22 H35 N O4
SMILES:CC(C)CCCC(C)=CCCC(C)=CCOC(=O)CCN1C(=O)CCC1=O
InChi:InChI=1S/C22H35NO4/c1-17(2)7-5-8-18(3)9-6-10-19(4)14-16-27-22(26)13-15-23-20(24)11-12-21(23)25/h9,14,17H,5-8,10-13,15-16H2,1-4H3/b18-9-,19-14-
定義日:2021-03-01
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:[(2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6-dienyl] 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoate
PEE
PEE
表記:1,2-dioleoyl-sn-glycero-3-phosphoethanolamine
組成式:C41 H78 N O8 P
SMILES:NCCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=CCCCCCCCC)OC(=O)CCCCCCC/C=CCCCCCCCC
InChi:InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1
別名:DOPE
定義日:1999-07-08
最終更新日:2021-09-17
識別子（ID）:(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (9Z)-octadec-9-enoate
VQD
VQD
表記:(3R)-3-{4-[(3R)-4-(3,4-difluorobenzene-1-carbonyl)morpholin-3-yl]-1H-1,2,3-triazol-1-yl}-N-hydroxy-4-(naphthalen-2-yl)butanamide
組成式:C27 H25 F2 N5 O4
SMILES:c1c5c(ccc1)ccc(CC(CC(=O)NO)n2cc(nn2)C3COCCN3C(=O)c4ccc(c(c4)F)F)c5
InChi:InChI=1S/C27H25F2N5O4/c28-22-8-7-20(13-23(22)29)27(36)33-9-10-38-16-25(33)24-15-34(32-30-24)21(14-26(35)31-37)12-17-5-6-18-3-1-2-4-19(18)11-17/h1-8,11,13,15,21,25,37H,9-10,12,14,16H2,(H,31,35)/t21-,25+/m1/s1
定義日:2020-09-08
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(3R)-3-{4-[(3R)-4-(3,4-difluorobenzene-1-carbonyl)morpholin-3-yl]-1H-1,2,3-triazol-1-yl}-N-hydroxy-4-(naphthalen-2-yl)butanamide
VQG
VQG
表記:3,4-difluoro-N-[(1S)-1-{1-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}ethyl]benzamide
組成式:C25 H27 F2 N5 O3
SMILES:C(=O)(NO)CC(Cc1ccc2c(c1)CCCC2)n3cc(nn3)C(C)NC(=O)c4ccc(c(F)c4)F
InChi:InChI=1S/C25H27F2N5O3/c1-15(28-25(34)19-8-9-21(26)22(27)12-19)23-14-32(31-29-23)20(13-24(33)30-35)11-16-6-7-17-4-2-3-5-18(17)10-16/h6-10,12,14-15,20,35H,2-5,11,13H2,1H3,(H,28,34)(H,30,33)/t15-,20+/m0/s1
定義日:2020-09-08
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:3,4-difluoro-N-[(1S)-1-{1-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}ethyl]benzamide
VQJ
VQJ
表記:3,4-difluoro-N-({1-[(2R)-4-(hydroxyamino)-4-oxo-1-(quinolin-7-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
組成式:C23 H20 F2 N6 O3
SMILES:c4c3ccc(CC(CC(=O)NO)n2cc(CNC(=O)c1ccc(c(c1)F)F)nn2)cc3ncc4
InChi:InChI=1S/C23H20F2N6O3/c24-19-6-5-16(10-20(19)25)23(33)27-12-17-13-31(30-28-17)18(11-22(32)29-34)8-14-3-4-15-2-1-7-26-21(15)9-14/h1-7,9-10,13,18,34H,8,11-12H2,(H,27,33)(H,29,32)/t18-/m1/s1
定義日:2020-09-08
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:3,4-difluoro-N-({1-[(2R)-4-(hydroxyamino)-4-oxo-1-(quinolin-7-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
VQS
VQS
表記:N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea
組成式:C24 H31 N5 O4 S2
SMILES:C1C(C1)S(C5(c3cc(nc(c2ccc(cc2)NC(=S)NCCO)n3)N4C(C)COCC4)CC5)(=O)=O
InChi:InChI=1S/C24H31N5O4S2/c1-16-15-33-13-11-29(16)21-14-20(24(8-9-24)35(31,32)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(34)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,34)/t16-/m0/s1
定義日:2020-09-08
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea
TG2
TG2
表記:4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid
組成式:C18 H17 N O4
SMILES:OC(=O)[CH]1C[CH](CN1)OC(=O)c2ccc(cc2)c3ccccc3
InChi:InChI=1S/C18H17NO4/c20-17(21)16-10-15(11-19-16)23-18(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,20,21)/t15-,16-/m1/s1
定義日:2020-12-22
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid
TJ5
TJ5
表記:(2~{S},4~{S})-4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid
組成式:C18 H17 N O4
SMILES:OC(=O)[CH]1C[CH](CN1)OC(=O)c2ccc(cc2)c3ccccc3
InChi:InChI=1S/C18H17NO4/c20-17(21)16-10-15(11-19-16)23-18(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,20,21)/t15-,16-/m0/s1
定義日:2020-12-22
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(2~{S},4~{S})-4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid
X7Y
X7Y
表記:2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C25 H29 N7 O2
SMILES:n3c(Nc2c(cc(N1CCN(C)CC1)cc2)OC)ncc4c3N(C)c5c(C(N4C)=O)cccc5
InChi:InChI=1S/C25H29N7O2/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
定義日:2020-12-03
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
X8J
X8J
表記:5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C26 H31 N7 O2
SMILES:n3c(Nc2c(cc(N1CCN(C)CC1)cc2)OC)ncc4c3N(C)c5c(C(N4CC)=O)cccc5
InChi:InChI=1S/C26H31N7O2/c1-5-33-22-17-27-26(29-24(22)31(3)21-9-7-6-8-19(21)25(33)34)28-20-11-10-18(16-23(20)35-4)32-14-12-30(2)13-15-32/h6-11,16-17H,5,12-15H2,1-4H3,(H,27,28,29)
定義日:2020-12-03
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
XBD
XBD
表記:2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C26 H28 F3 N7 O2
SMILES:n3c(Nc2ccc(N1CCN(C)CC1)cc2OC)ncc4c3N(C)c5ccccc5C(N4CC(F)(F)F)=O
InChi:InChI=1S/C26H28F3N7O2/c1-33-10-12-35(13-11-33)17-8-9-19(22(14-17)38-3)31-25-30-15-21-23(32-25)34(2)20-7-5-4-6-18(20)24(37)36(21)16-26(27,28)29/h4-9,14-15H,10-13,16H2,1-3H3,(H,30,31,32)
定義日:2020-12-08
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ZJS
ZJS
表記:N-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)
組成式:C15 H22 N5 O7 P
SMILES:C/C(C)=CCNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
InChi:InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
定義日:2021-04-30
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:N-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)
ZKP
ZKP
表記:FE3-S4 methylated cluster
組成式:C H3 Fe3 S4
SMILES:CS[Fe]1S[Fe]S[Fe]S1
InChi:InChI=1S/CH3S.3Fe.3S/c1-2
定義日:2021-05-01
最終更新日:2021-09-10
公開日:2021-09-15
ZL5
ZL5
表記:3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2H-tetrazol-5-yl)methyl]-1H-indazole
組成式:C18 H14 F4 N6
SMILES:Cn1nc(Cn2nc(c3cc(ccc3F)C(F)(F)F)c3cccc(C)c23)nn1
InChi:InChI=1S/C18H14F4N6/c1-10-4-3-5-12-16(13-8-11(18(20,21)22)6-7-14(13)19)25-28(17(10)12)9-15-23-26-27(2)24-15/h3-8H,9H2,1-2H3
定義日:2021-07-21
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2H-tetrazol-5-yl)methyl]-1H-indazole
YXG
YXG
表記:Milvexian
組成式:C28 H23 Cl2 F2 N9 O2
SMILES:Clc1cn(nn1)c1ccc(Cl)cc1C=1N=CN(C(=O)C=1)C1CCCC(C)C(=O)Nc2cnn(C(F)F)c2c2cc1ncc2
InChi:InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1
別名:BMS-986177
定義日:2021-04-05
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one
G4O
G4O
表記:propan-2-amine
組成式:C3 H9 N
SMILES:CC(C)N
InChi:InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
定義日:2020-07-21
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:propan-2-amine

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