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5L6
5L6
表記:N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine
組成式:C17 H25 N3 O
SMILES:c1cc(ccc1OC(C)C)c2c(cnc2)CN(CCN)C
InChi:InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3
定義日:2015-10-16
最終更新日:2015-12-04
公開日:2015-12-09
識別子（ID）:N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine
57H
57H
表記:prop-2-en-1-ylphosphonic acid
組成式:C3 H7 O3 P
SMILES:P(O)(O)(=O)CC=C
InChi:InChI=1S/C3H7O3P/c1-2-3-7(4,5)6/h2H,1,3H2,(H2,4,5,6)
定義日:2015-08-07
最終更新日:2015-12-04
公開日:2015-12-09
識別子（ID）:prop-2-en-1-ylphosphonic acid
BBN
BBN
表記:1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide
組成式:C8 H8 B N3 O2
SMILES:B2(c1c(cccc1)C=NN2C(N)=O)O
InChi:InChI=1S/C8H8BN3O2/c10-8(13)12-9(14)7-4-2-1-3-6(7)5-11-12/h1-5,14H,(H2,10,13)
定義日:2015-07-09
最終更新日:2015-12-04
公開日:2015-12-09
識別子（ID）:1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide
CJ3
CJ3
表記:1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide
組成式:C8 H8 B N3 O S
SMILES:B2(O)c1ccccc1C=NN2C(=S)N
InChi:InChI=1S/C8H8BN3OS/c10-8(14)12-9(13)7-4-2-1-3-6(7)5-11-12/h1-5,13H,(H2,10,14)
定義日:2015-07-09
最終更新日:2015-12-04
公開日:2015-12-09
識別子（ID）:1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide
42V
42V
表記:5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one
組成式:C10 H9 N3 O2 S
SMILES:S=C2NC(=CC=1C=CC(=O)NC=1)C(=O)N2C
InChi:InChI=1S/C10H9N3O2S/c1-13-9(15)7(12-10(13)16)4-6-2-3-8(14)11-5-6/h2-5H,1H3,(H,11,14)(H,12,16)/b7-4+
定義日:2015-01-27
最終更新日:2015-12-04
公開日:2015-12-09
識別子（ID）:5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one
43L
43L
表記:(5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
組成式:C16 H13 Br2 N5
SMILES:Brc1cccc(c1)C3n4nnnc4NC(c2cccc(Br)c2)C3
InChi:InChI=1S/C16H13Br2N5/c17-12-5-1-3-10(7-12)14-9-15(11-4-2-6-13(18)8-11)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1
定義日:2015-01-28
最終更新日:2015-12-04
公開日:2015-12-09
識別子（ID）:(5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
48Q
48Q
表記:~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide
組成式:C39 H52 N4 O4
SMILES:CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(=Cc2ccccc2)[CH](O)CNC(C)(C)c3cccc(OC)c3)N4CCCCC4
InChi:InChI=1S/C39H52N4O4/c1-6-19-43(20-7-2)38(46)31-24-30(25-33(26-31)42-21-12-9-13-22-42)37(45)41-35(23-29-15-10-8-11-16-29)36(44)28-40-39(3,4)32-17-14-18-34(27-32)47-5/h8,10-11,14-18,23-27,36,40,44H,6-7,9,12-13,19-22,28H2,1-5H3,(H,41,45)/b35-23-/t36-/m1/s1
定義日:2015-02-13
最終更新日:2015-12-04
公開日:2015-12-09
識別子（ID）:~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide
49W
49W
表記:N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide
組成式:C37 H47 N5 O3
SMILES:O=C(NC(Cc1ccccc1)C(O)CNC(c2ncccc2)(C)C)c3cc(cc(C(=O)N(CCC)CCC)c3)N4C=CC=CC4
InChi:InChI=1S/C37H47N5O3/c1-5-19-42(20-6-2)36(45)30-24-29(25-31(26-30)41-21-13-8-14-22-41)35(44)40-32(23-28-15-9-7-10-16-28)33(43)27-39-37(3,4)34-17-11-12-18-38-34/h7-18,21,24-26,32-33,39,43H,5-6,19-20,22-23,27H2,1-4H3,(H,40,44)/t32-,33-/m0/s1
定義日:2015-02-18
最終更新日:2015-12-04
公開日:2015-12-09
識別子（ID）:N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide
5RC
5RC
表記:~{N}-[(1~{R},6~{R})-6-azanyl-2,2-bis(fluoranyl)cyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
組成式:C20 H20 F5 N5 O S
SMILES:CCc1sc(cc1c2cnn3cc(cnc23)C(F)(F)F)C(=O)N[CH]4[CH](N)CCCC4(F)F
InChi:InChI=1S/C20H20F5N5OS/c1-2-14-11(12-8-28-30-9-10(20(23,24)25)7-27-17(12)30)6-15(32-14)18(31)29-16-13(26)4-3-5-19(16,21)22/h6-9,13,16H,2-5,26H2,1H3,(H,29,31)/t13-,16-/m1/s1
定義日:2015-11-17
最終更新日:2015-11-27
公開日:2015-12-02
識別子（ID）:~{N}-[(1~{R},6~{R})-6-azanyl-2,2-bis(fluoranyl)cyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
NVX
NVX
表記:7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
組成式:C19 H16 Cl N3 O2
SMILES:Clc1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
InChi:InChI=1S/C19H16ClN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1
定義日:2015-04-07
最終更新日:2015-11-27
公開日:2015-12-02
識別子（ID）:7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
3YO
3YO
表記:N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide
組成式:C27 H24 F N7 O2 S
SMILES:O=C3C(Nc1nn2c(c1)CN(C)CC2)=CC(=NN3)c4c(c(c(F)cc4)NC(=O)c6sc5ccccc5c6)C
InChi:InChI=1S/C27H24FN7O2S/c1-15-18(7-8-19(28)25(15)30-27(37)23-11-16-5-3-4-6-22(16)38-23)20-13-21(26(36)32-31-20)29-24-12-17-14-34(2)9-10-35(17)33-24/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,37)(H,32,36)(H,29,31,33)
定義日:2014-12-10
最終更新日:2015-11-27
公開日:2015-12-02
識別子（ID）:N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide
Q42
Q42
表記:(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
組成式:C9 H15 N O2
SMILES:OC(=O)[CH]1C[CH]2CCCC[CH]2N1
InChi:InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8+/m1/s1
定義日:2015-11-23
最終更新日:2015-11-27
公開日:2015-12-02
識別子（ID）:(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
5N3
5N3
表記:~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
組成式:C18 H16 Cl N7 O
SMILES:CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(nc12)c5c[nH]nc5
InChi:InChI=1S/C18H16ClN7O/c1-18(2)14-11(8-27-18)16(23-15(22-14)9-6-20-21-7-9)24-17-10-4-3-5-12(19)13(10)25-26-17/h3-7H,8H2,1-2H3,(H,20,21)(H2,22,23,24,25,26)
定義日:2015-10-26
最終更新日:2015-11-27
公開日:2015-12-02
識別子（ID）:~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
5N4
5N4
表記:~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
組成式:C19 H19 N7 O
SMILES:Cn1nccc1c2nc(Nc3n[nH]c4ccccc34)c5COC(C)(C)c5n2
InChi:InChI=1S/C19H19N7O/c1-19(2)15-12(10-27-19)16(23-18(21-15)14-8-9-20-26(14)3)22-17-11-6-4-5-7-13(11)24-25-17/h4-9H,10H2,1-3H3,(H2,21,22,23,24,25)
定義日:2015-10-26
最終更新日:2015-11-27
公開日:2015-12-02
識別子（ID）:~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
4Y1
4Y1
表記:6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-amine
組成式:C18 H20 Cl N5 O S
SMILES:c1(nc(nc(Cl)c1C)OCCc2ncccc2)NCc3c(nc(C)s3)C
InChi:InChI=1S/C18H20ClN5OS/c1-11-16(19)23-18(25-9-7-14-6-4-5-8-20-14)24-17(11)21-10-15-12(2)22-13(3)26-15/h4-6,8H,7,9-10H2,1-3H3,(H,21,23,24)
定義日:2015-06-18
最終更新日:2015-11-27
公開日:2015-12-02
識別子（ID）:6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-amine
4L7
4L7
表記:7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one
組成式:C17 H14 Br N3 O2 S
SMILES:C(=O)(C1C(CNC1)c3cc2N=CNC(=O)c2cc3)c4ccc(Br)s4
InChi:InChI=1S/C17H14BrN3O2S/c18-15-4-3-14(24-15)16(22)12-7-19-6-11(12)9-1-2-10-13(5-9)20-8-21-17(10)23/h1-5,8,11-12,19H,6-7H2,(H,20,21,23)/t11-,12+/m1/s1
定義日:2015-04-08
最終更新日:2015-11-27
公開日:2015-12-02
識別子（ID）:7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one
VT1
VT1
表記:(R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol
組成式:C23 H16 F7 N5 O2
SMILES:FC(F)(F)COc1ccc(cc1)c2ccc(nc2)C(F)(F)C(O)(c3ccc(F)cc3F)Cn4nnnc4
InChi:InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1
定義日:2015-02-26
最終更新日:2015-11-27
公開日:2015-12-02
識別子（ID）:(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}propan-2-ol
PBK
PBK
表記:5'-O-[(R)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
組成式:C22 H36 N5 O8 P
SMILES:P(OC(=O)CCCCCCCCCCC)(O)(=O)OCC3OC(n1cnc2c1ncnc2N)C(O)C3O
InChi:InChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1
定義日:2010-11-08
最終更新日:2015-11-25
識別子（ID）:5'-O-[(R)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
X93
X93
表記:TRANDOLAPRILAT
組成式:C22 H30 N2 O5
SMILES:O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCc3ccccc3
InChi:InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1
定義日:2010-03-14
最終更新日:2015-11-24
識別子（ID）:(2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name)
XFA
XFA
表記:2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide
組成式:C28 H31 Cl2 N5 O3
SMILES:c1cc(Cl)cc(c1Oc2ccc(cc2)Cl)N(CC(=O)NCCNC)CC(N(N3Cc4c(C3)cccc4)C)=O
InChi:InChI=1S/C28H31Cl2N5O3/c1-31-13-14-32-27(36)18-34(19-28(37)33(2)35-16-20-5-3-4-6-21(20)17-35)25-15-23(30)9-12-26(25)38-24-10-7-22(29)8-11-24/h3-12,15,31H,13-14,16-19H2,1-2H3,(H,32,36)
定義日:2015-04-01
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide
E22
E22
表記:(2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide
組成式:C27 H30 N4 O4
SMILES:O[CH](C#N)[CH](C[CH]1CCCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3
InChi:InChI=1S/C27H30N4O4/c28-18-24(32)22(17-21-12-7-15-29-26(21)34)31-27(35)23(16-20-10-5-2-6-11-20)30-25(33)14-13-19-8-3-1-4-9-19/h1-6,8-11,13-14,21-24,32H,7,12,15-17H2,(H,29,34)(H,30,33)(H,31,35)/b14-13+/t21-,22-,23-,24-/m0/s1
定義日:2015-06-03
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:(2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide
M7E
M7E
表記:1-ALPHA-HYDROXY-27-NOR-25-O-CARBONYL-VITAMIN D3
組成式:C26 H37 B10 O2
SMILES:C[CH](CCC[C++]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C+]3%15%18[B]47%14%16)[CH]%20CC[CH]%21C(CCC[C]%20%21C)=CC=C%22C[CH](O)C[CH](O)C%22=C
InChi:InChI=1S/C26H37B10O2/c1-16(21-10-11-22-18(7-4-12-24(21,22)3)8-9-19-14-20(37)15-23(38)17(19)2)6-5-13-26-25-27(26)29(25)30(25)28(25,26)32(26)31(26,27)33(27,29)35(29,30)34(28,30,32)36(31,32,33)35/h8-9,16,20-23,37-38H,2,4-7,10-15H2,1,3H3/q+3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1
定義日:2015-11-02
最終更新日:2015-11-20
公開日:2015-11-25
3V1
3V1
表記:2-chloro-N-[3-(4-{[(2Z)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enoyl]amino}phenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
組成式:C24 H19 Cl N4 O4 S
SMILES:O=C(c1sc(Cl)nc1C)Nc4cccc(Oc3ccc(NC(=O)C(/C#N)=C(O)C2CC2)cc3)c4
InChi:InChI=1S/C24H19ClN4O4S/c1-13-21(34-24(25)27-13)23(32)29-16-3-2-4-18(11-16)33-17-9-7-15(8-10-17)28-22(31)19(12-26)20(30)14-5-6-14/h2-4,7-11,14,30H,5-6H2,1H3,(H,28,31)(H,29,32)/b20-19-
定義日:2014-11-07
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:2-chloro-N-[3-(4-{[(2Z)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enoyl]amino}phenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
76E
76E
表記:2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE
組成式:C23 H17 Cl F4 N2 O4 S
SMILES:Fc1cccc(Cl)c1C(=O)Nc2ccc3OCCN(Cc3c2)[S](=O)(=O)c4cccc(c4)C(F)(F)F
InChi:InChI=1S/C23H17ClF4N2O4S/c24-18-5-2-6-19(25)21(18)22(31)29-16-7-8-20-14(11-16)13-30(9-10-34-20)35(32,33)17-4-1-3-15(12-17)23(26,27)28/h1-8,11-12H,9-10,13H2,(H,29,31)
定義日:2015-09-16
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:2-chloranyl-6-fluoranyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzamide
5C2
5C2
表記:1-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
組成式:C18 H17 N5 O2 S
SMILES:N(Cc1nc(oc1)c2cccs2)C(c4cc3cnn(C(C)C)c3nc4)=O
InChi:InChI=1S/C18H17N5O2S/c1-11(2)23-16-12(8-21-23)6-13(7-19-16)17(24)20-9-14-10-25-18(22-14)15-4-3-5-26-15/h3-8,10-11H,9H2,1-2H3,(H,20,24)
定義日:2015-09-04
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:1-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

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件を2025-04-23に公開中

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