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VB8
VB8
表記:4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
組成式:C33 H44 N6 O2 S
SMILES:CSc1cc(CN2CCC(C)(C)CC2)ccc1C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4
InChi:InChI=1S/C33H44N6O2S/c1-32(2)13-16-38(17-14-32)21-26-10-11-27(28(18-26)42-3)31(40)35-22-33(41)12-7-15-39(23-33)30-19-29(36-24-37-30)34-20-25-8-5-4-6-9-25/h4-6,8-11,18-19,24,41H,7,12-17,20-23H2,1-3H3,(H,35,40)(H,34,36,37)/t33-/m1/s1
定義日:2021-05-04
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
L30
L30
表記:N-(naphthalen-1-yl)pyridine-3-carboxamide
組成式:C16 H12 N2 O
SMILES:O=C(Nc1cccc2ccccc21)c1cccnc1
InChi:InChI=1S/C16H12N2O/c19-16(13-7-4-10-17-11-13)18-15-9-3-6-12-5-1-2-8-14(12)15/h1-11H,(H,18,19)
定義日:2021-10-08
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:N-(naphthalen-1-yl)pyridine-3-carboxamide
5ZK
5ZK
表記:~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
組成式:C7 H9 N5
SMILES:CNc1ncnc2c(C)n[nH]c12
InChi:InChI=1S/C7H9N5/c1-4-5-6(12-11-4)7(8-2)10-3-9-5/h3H,1-2H3,(H,11,12)(H,8,9,10)
定義日:2021-07-21
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
1GF
1GF
表記:(~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
組成式:C35 H33 F O8
SMILES:COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OCC=CC(O)=O
InChi:InChI=1S/C35H33FO8/c1-20(2)8-13-24-30-26(18-28(33(24)40-5)42-19-21-9-11-22(36)12-10-21)43-27-17-25-23(14-15-35(3,4)44-25)34(31(27)32(30)39)41-16-6-7-29(37)38/h6-12,14-15,17-18H,13,16,19H2,1-5H3,(H,37,38)/b7-6-
定義日:2021-06-21
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:(~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
1AS
1AS
表記:(~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
組成式:C35 H33 F O8
SMILES:COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OCC=CC(O)=O
InChi:InChI=1S/C35H33FO8/c1-20(2)8-13-24-30-26(18-28(33(24)40-5)42-19-21-9-11-22(36)12-10-21)43-27-17-25-23(14-15-35(3,4)44-25)34(31(27)32(30)39)41-16-6-7-29(37)38/h6-12,14-15,17-18H,13,16,19H2,1-5H3,(H,37,38)/b7-6+
定義日:2021-06-17
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:(~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
1TH
1TH
表記:4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
組成式:C17 H16 F N3 S2
SMILES:Fc1ccc(CSCCN2C(=S)NN=C2c3ccccc3)cc1
InChi:InChI=1S/C17H16FN3S2/c18-15-8-6-13(7-9-15)12-23-11-10-21-16(19-20-17(21)22)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,20,22)
定義日:2021-06-14
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1~{H}-1,2,4-triazole-5-thione
7RE
7RE
表記:6-methyl-3H-pyridin-2-one
組成式:C6 H7 N O
SMILES:CC1=NC(=O)CC=C1
InChi:InChI=1S/C6H7NO/c1-5-3-2-4-6(8)7-5/h2-3H,4H2,1H3
別名:2(3H)-Pyridinone, 6-methyl-
定義日:2021-08-23
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:6-methyl-3~{H}-pyridin-2-one
7RI
7RI
表記:5-bromanyl-N-methyl-1H-indazole-3-carboxamide
組成式:C9 H8 Br N3 O
SMILES:CNC(=O)c1n[nH]c2ccc(Br)cc12
InChi:InChI=1S/C9H8BrN3O/c1-11-9(14)8-6-4-5(10)2-3-7(6)12-13-8/h2-4H,1H3,(H,11,14)(H,12,13)
別名:1H-Indazole-3-carboxamide, 5-bromo-N-methyl-
定義日:2021-08-23
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:5-bromanyl-~{N}-methyl-1~{H}-indazole-3-carboxamide
7RN
7RN
表記:N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
組成式:C10 H11 N3 O S
SMILES:CNC(=O)c1cc([nH]n1)c2sc(C)cc2
InChi:InChI=1S/C10H11N3OS/c1-6-3-4-9(15-6)7-5-8(13-12-7)10(14)11-2/h3-5H,1-2H3,(H,11,14)(H,12,13)
定義日:2021-08-23
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:~{N}-methyl-5-(5-methylthiophen-2-yl)-1~{H}-pyrazole-3-carboxamide
7RT
7RT
表記:N-methyl-1H-indole-4-carboxamide
組成式:C10 H10 N2 O
SMILES:CNC(=O)c1cccc2[nH]ccc12
InChi:InChI=1S/C10H10N2O/c1-11-10(13)8-3-2-4-9-7(8)5-6-12-9/h2-6,12H,1H3,(H,11,13)
定義日:2021-08-23
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:~{N}-methyl-1~{H}-indole-4-carboxamide
7RX
7RX
表記:(R)-homoproline
組成式:C6 H11 N O2
SMILES:OC(=O)C[CH]1CCCN1
InChi:InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
別名:2-[(2R)-pyrrolidin-2-yl]ethanoic acid
定義日:2021-08-24
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:2-[(2~{R})-pyrrolidin-2-yl]ethanoic acid
7SL
7SL
表記:5-(furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide
組成式:C9 H9 N3 O2
SMILES:CNC(=O)c1cc([nH]n1)c2occc2
InChi:InChI=1S/C9H9N3O2/c1-10-9(13)7-5-6(11-12-7)8-3-2-4-14-8/h2-5H,1H3,(H,10,13)(H,11,12)
別名:5-(Furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide
定義日:2021-08-24
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:5-(furan-2-yl)-~{N}-methyl-1~{H}-pyrazole-3-carboxamide
0X8
0X8
表記:(~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
組成式:C28 H28 O8
SMILES:COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCC=CC(O)=O)c3C(=O)c2c1CC=C(C)C
InChi:InChI=1S/C28H28O8/c1-15(2)8-9-17-23-20(13-18(29)26(17)33-5)35-21-14-19-16(10-11-28(3,4)36-19)27(24(21)25(23)32)34-12-6-7-22(30)31/h6-8,10-11,13-14,29H,9,12H2,1-5H3,(H,30,31)/b7-6+
定義日:2021-06-17
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:(~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
H0U
H0U
表記:~{N}-[5-(5-cyanothiophen-2-yl)-2-methyl-phenyl]-4-methyl-benzenesulfonamide
組成式:C19 H16 N2 O2 S2
SMILES:Cc1ccc(cc1)[S](=O)(=O)Nc2cc(ccc2C)c3sc(cc3)C#N
InChi:InChI=1S/C19H16N2O2S2/c1-13-3-8-17(9-4-13)25(22,23)21-18-11-15(6-5-14(18)2)19-10-7-16(12-20)24-19/h3-11,21H,1-2H3
定義日:2020-10-20
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:~{N}-[5-(5-cyanothiophen-2-yl)-2-methyl-phenyl]-4-methyl-benzenesulfonamide
H1C
H1C
表記:methyl ~{N}-(5-butyl-1~{H}-benzimidazol-2-yl)carbamate
組成式:C13 H17 N3 O2
SMILES:CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1
InChi:InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)
定義日:2020-10-20
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:methyl ~{N}-(5-butyl-1~{H}-benzimidazol-2-yl)carbamate
H1F
H1F
表記:5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
組成式:C19 H21 N3 O3 S
SMILES:COc1cc(cc(OC)c1OC)[CH]2CC(=NN2C(N)=S)c3ccccc3
InChi:InChI=1S/C19H21N3O3S/c1-23-16-9-13(10-17(24-2)18(16)25-3)15-11-14(21-22(15)19(20)26)12-7-5-4-6-8-12/h4-10,15H,11H2,1-3H3,(H2,20,26)
定義日:2020-10-20
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
H1O
H1O
表記:2-(1-methylindol-4-yl)-7-(3,4,5-trimethoxyphenyl)-1~{H}-benzimidazole
組成式:C25 H23 N3 O3
SMILES:COc1cc(cc(OC)c1OC)c2cccc3nc([nH]c23)c4cccc5n(C)ccc45
InChi:InChI=1S/C25H23N3O3/c1-28-12-11-17-18(8-6-10-20(17)28)25-26-19-9-5-7-16(23(19)27-25)15-13-21(29-2)24(31-4)22(14-15)30-3/h5-14H,1-4H3,(H,26,27)
定義日:2020-10-20
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:2-(1-methylindol-4-yl)-7-(3,4,5-trimethoxyphenyl)-1~{H}-benzimidazole
H1U
H1U
表記:N-[[3-[2-[(phenylmethyl)amino]ethyl]-1H-indol-2-yl]methyl]cycloheptanamine
組成式:C25 H33 N3
SMILES:C1CCCC(CC1)NCc2[nH]c3ccccc3c2CCNCc4ccccc4
InChi:InChI=1S/C25H33N3/c1-2-7-13-21(12-6-1)27-19-25-23(22-14-8-9-15-24(22)28-25)16-17-26-18-20-10-4-3-5-11-20/h3-5,8-11,14-15,21,26-28H,1-2,6-7,12-13,16-19H2
定義日:2020-10-21
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:~{N}-[[3-[2-[(phenylmethyl)amino]ethyl]-1~{H}-indol-2-yl]methyl]cycloheptanamine
9EI
9EI
表記:5-amino-N-(naphthalen-1-yl)pyridine-3-carboxamide
組成式:C16 H13 N3 O
SMILES:O=C(Nc1cccc2ccccc21)c1cncc(N)c1
InChi:InChI=1S/C16H13N3O/c17-13-8-12(9-18-10-13)16(20)19-15-7-3-5-11-4-1-2-6-14(11)15/h1-10H,17H2,(H,19,20)
定義日:2021-10-08
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:5-amino-N-(naphthalen-1-yl)pyridine-3-carboxamide
6IK
6IK
表記:4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3S)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
組成式:C34 H42 N6 O2
SMILES:O[C]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCC6)[CH]5C7CC7)cc4
InChi:InChI=1S/C34H42N6O2/c41-32(28-10-8-26(9-11-28)20-40-22-33(14-4-15-33)31(40)27-12-13-27)36-21-34(42)16-5-17-39(23-34)30-18-29(37-24-38-30)35-19-25-6-2-1-3-7-25/h1-3,6-11,18,24,27,31,42H,4-5,12-17,19-23H2,(H,36,41)(H,35,37,38)/t31-,34-/m0/s1
定義日:2021-07-28
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:4-[[(3~{S})-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-~{N}-[[(3~{S})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
RM5
RM5
表記:1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea
組成式:C20 H27 Cl N2 O5 S
SMILES:CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)N[S](=O)(=O)c2occ(c2)C(C)(C)O
InChi:InChI=1S/C20H27ClN2O5S/c1-11(2)15-8-14(21)9-16(12(3)4)18(15)22-19(24)23-29(26,27)17-7-13(10-28-17)20(5,6)25/h7-12,25H,1-6H3,(H2,22,23,24)
定義日:2020-10-09
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea
RN5
RN5
表記:4-{(2S, 4R)-1-acetyl-4-[(1-benzothiophen-6-yl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid
組成式:C27 H24 N2 O3 S
SMILES:C[CH]1C[CH](Nc2ccc3ccsc3c2)c4cc(ccc4N1C(C)=O)c5ccc(cc5)C(O)=O
InChi:InChI=1S/C27H24N2O3S/c1-16-13-24(28-22-9-7-19-11-12-33-26(19)15-22)23-14-21(8-10-25(23)29(16)17(2)30)18-3-5-20(6-4-18)27(31)32/h3-12,14-16,24,28H,13H2,1-2H3,(H,31,32)/t16-,24+/m0/s1
別名:4-[(2~{S},4~{R})-4-(1-benzothiophen-6-ylamino)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-6-yl]benzoic acid
定義日:2020-10-09
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:4-[(2~{S},4~{R})-4-(1-benzothiophen-6-ylamino)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-6-yl]benzoic acid
0AE
0AE
表記:(3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol
組成式:C37 H47 N6 O
SMILES:CC(C)[CH]1[NH+](Cc2ccc3c(NC[C]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2)CC17CCC7
InChi:InChI=1S/C37H46N6O/c1-27(2)35-36(15-7-16-36)24-43(35)22-29-13-14-31-30(19-29)11-6-12-32(31)39-23-37(44)17-8-18-42(25-37)34-20-33(40-26-41-34)38-21-28-9-4-3-5-10-28/h3-6,9-14,19-20,26-27,35,39,44H,7-8,15-18,21-25H2,1-2H3,(H,38,40,41)/p+1/t35-,37+/m0/s1
定義日:2021-06-03
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:(3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol
0BA
0BA
表記:2-oxidanyl-N-[[(3R)-3-oxidanyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
組成式:C29 H38 N6 O3
SMILES:CC(C)[CH]1N(Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CCCN(C3)c4ncnc5[nH]ccc45)CC16CCC6
InChi:InChI=1S/C29H38N6O3/c1-19(2)24-28(8-3-9-28)16-35(24)14-20-5-6-21(23(36)13-20)27(37)31-15-29(38)10-4-12-34(17-29)26-22-7-11-30-25(22)32-18-33-26/h5-7,11,13,18-19,24,36,38H,3-4,8-10,12,14-17H2,1-2H3,(H,31,37)(H,30,32,33)/t24-,29+/m0/s1
定義日:2021-06-03
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]-4-[[(3~{S})-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
0BH
0BH
表記:N-[[(3R)-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
組成式:C36 H44 N6 O3 S
SMILES:CC(C)[CH]1N(Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5cccc6sccc56)ncn4)CC17CCC7
InChi:InChI=1S/C36H44N6O3S/c1-24(2)33-35(11-4-12-35)21-42(33)19-25-8-9-28(29(43)16-25)34(44)38-20-36(45)13-5-14-41(22-36)32-17-31(39-23-40-32)37-18-26-6-3-7-30-27(26)10-15-46-30/h3,6-10,15-17,23-24,33,43,45H,4-5,11-14,18-22H2,1-2H3,(H,38,44)(H,37,39,40)/t33-,36+/m0/s1
定義日:2021-06-03
最終更新日:2021-10-15
公開日:2021-10-20
識別子（ID）:~{N}-[[(3~{R})-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4-[[(3~{S})-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide

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件を2025-04-16に公開中

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