 | | XJD | | 表記: | (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl tridecanoate | | 組成式: | C25 H50 N O8 P | | SMILES: | C(OP(OCC(COC(=O)CCCCCC)OC(CCCCCCCCCCCC)=O)(=O)O)CN | | InChi: | InChI=1S/C25H50NO8P/c1-3-5-7-9-10-11-12-13-14-16-18-25(28)34-23(22-33-35(29,30)32-20-19-26)21-31-24(27)17-15-8-6-4-2/h23H,3-22,26H2,1-2H3,(H,29,30)/t23-/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 tridecanoate |
|
 | | XKP | | 表記: | (11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate | | 組成式: | C23 H46 N O8 P | | SMILES: | C(CCCCCCCCC)(=O)OC(COC(=O)CCCCCCC)COP(O)(=O)OCCN | | InChi: | InChI=1S/C23H46NO8P/c1-3-5-7-9-10-12-14-16-23(26)32-21(20-31-33(27,28)30-18-17-24)19-29-22(25)15-13-11-8-6-4-2/h21H,3-20,24H2,1-2H3,(H,27,28)/t21-/m1/s1 | | 定義日: | 2020-12-18 | | 最終更新日: | 2021-09-17 | | 公開日: | 2021-09-22 | | 識別子（ID）: | (11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate |
|
 | | XPJ | | 表記: | 1-deoxy-1-(methylamino)-D-allitol | | 組成式: | C7 H17 N O5 | | SMILES: | C(C(O)CO)(C(C(CNC)O)O)O | | InChi: | InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6-,7+/m0/s1 | | 別名: | N-Methyl-D-glucamine | | 定義日: | 2020-12-23 | | 最終更新日: | 2021-09-17 | | 公開日: | 2021-09-22 | | 識別子（ID）: | 1-deoxy-1-(methylamino)-D-allitol |
|
 | | XPS | | 表記: | 6-deoxy-6-(methylamino)-D-galactitol | | 組成式: | C7 H17 N O5 | | SMILES: | C(C(O)CO)(C(C(O)CNC)O)O | | InChi: | InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7-/m1/s1 | | 定義日: | 2020-12-23 | | 最終更新日: | 2021-09-17 | | 公開日: | 2021-09-22 | | 識別子（ID）: | 6-deoxy-6-(methylamino)-D-galactitol |
|
 | | Y5J | | 表記: | 4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one | | 組成式: | C15 H11 Cl N4 O3 | | SMILES: | c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)OC)occ4 | | InChi: | InChI=1S/C15H11ClN4O3/c1-22-8-2-3-11-10(6-8)17-12(21)7-20(11)14-13-9(4-5-23-13)18-15(16)19-14/h2-6H,7H2,1H3,(H,17,21) | | 定義日: | 2020-05-20 | | 最終更新日: | 2021-09-17 | | 公開日: | 2021-09-22 | | 識別子（ID）: | 4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one |
|
 | | Y5L | | 表記: | 4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one | | 組成式: | C16 H15 Cl N4 O2 | | SMILES: | c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)OC)CCC4 | | InChi: | InChI=1S/C16H15ClN4O2/c1-23-9-5-6-13-12(7-9)18-14(22)8-21(13)15-10-3-2-4-11(10)19-16(17)20-15/h5-7H,2-4,8H2,1H3,(H,18,22) | | 定義日: | 2020-05-20 | | 最終更新日: | 2021-09-17 | | 公開日: | 2021-09-22 | | 識別子（ID）: | 4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one |
|
 | | Y5M | | 表記: | 7-methoxy-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,4-dihydroquinoxalin-2(1H)-one | | 組成式: | C17 H18 N4 O2 | | SMILES: | Cc1nc4c(c(n1)N3c2ccc(cc2NC(C3)=O)OC)CCC4 | | InChi: | InChI=1S/C17H18N4O2/c1-10-18-13-5-3-4-12(13)17(19-10)21-9-16(22)20-14-8-11(23-2)6-7-15(14)21/h6-8H,3-5,9H2,1-2H3,(H,20,22) | | 定義日: | 2020-05-20 | | 最終更新日: | 2021-09-17 | | 公開日: | 2021-09-22 | | 識別子（ID）: | 7-methoxy-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,4-dihydroquinoxalin-2(1H)-one |
|
 | | YHD | | 表記: | N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide | | 組成式: | C20 H25 B N2 O3 | | SMILES: | O=C(NC(Cc1ccc(cc1)c1ccccc1)B(O)O)C1CCCN1C | | InChi: | InChI=1S/C20H25BN2O3/c1-23-13-5-8-18(23)20(24)22-19(21(25)26)14-15-9-11-17(12-10-15)16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19,25-26H,5,8,13-14H2,1H3,(H,22,24)/t18-,19-/m0/s1 | | 定義日: | 2021-03-08 | | 最終更新日: | 2021-09-17 | | 公開日: | 2021-09-22 | | 識別子（ID）: | N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide |
|
 | | YHV | | 表記: | 4-fluoro-N-[(1R,3S)-3-{(3S)-3-[(methanesulfonyl)(methyl)amino]pyrrolidin-1-yl}cyclohexyl]-7-methyl-1H-indole-2-carboxamide | | 組成式: | C22 H31 F N4 O3 S | | SMILES: | Fc1ccc(C)c2[NH]c(cc12)C(=O)NC1CCCC(C1)N1CCC(C1)N(C)S(C)(=O)=O | | InChi: | InChI=1S/C22H31FN4O3S/c1-14-7-8-19(23)18-12-20(25-21(14)18)22(28)24-15-5-4-6-16(11-15)27-10-9-17(13-27)26(2)31(3,29)30/h7-8,12,15-17,25H,4-6,9-11,13H2,1-3H3,(H,24,28)/t15-,16+,17+/m1/s1 | | 定義日: | 2021-03-10 | | 最終更新日: | 2021-09-17 | | 公開日: | 2021-09-22 | | 識別子（ID）: | 4-fluoro-N-[(1R,3S)-3-{(3S)-3-[(methanesulfonyl)(methyl)amino]pyrrolidin-1-yl}cyclohexyl]-7-methyl-1H-indole-2-carboxamide |
|
 | | YHY | | 表記: | N-{3-[4-(dimethylamino)piperidin-1-yl]phenyl}-4-fluoro-7-methyl-1H-indole-2-carboxamide | | 組成式: | C23 H27 F N4 O | | SMILES: | Fc1ccc(C)c2[NH]c(cc12)C(=O)Nc1cc(ccc1)N1CCC(CC1)N(C)C | | InChi: | InChI=1S/C23H27FN4O/c1-15-7-8-20(24)19-14-21(26-22(15)19)23(29)25-16-5-4-6-18(13-16)28-11-9-17(10-12-28)27(2)3/h4-8,13-14,17,26H,9-12H2,1-3H3,(H,25,29) | | 定義日: | 2021-03-10 | | 最終更新日: | 2021-09-17 | | 公開日: | 2021-09-22 | | 識別子（ID）: | N-{3-[4-(dimethylamino)piperidin-1-yl]phenyl}-4-fluoro-7-methyl-1H-indole-2-carboxamide |
|
 | | YJ1 | | 表記: | N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide | | 組成式: | C19 H26 N4 O2 | | SMILES: | NCCC(=O)NC1CCC(CC1)NC(=O)c1cc2cccc(C)c2[NH]1 | | InChi: | InChI=1S/C19H26N4O2/c1-12-3-2-4-13-11-16(23-18(12)13)19(25)22-15-7-5-14(6-8-15)21-17(24)9-10-20/h2-4,11,14-15,23H,5-10,20H2,1H3,(H,21,24)(H,22,25)/t14-,15- | | 定義日: | 2021-03-10 | | 最終更新日: | 2021-09-17 | | 公開日: | 2021-09-22 | | 識別子（ID）: | N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide |
|
 | | YJ4 | | 表記: | 4-[2-(ethylamino)pyrido[3,2-d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one | | 組成式: | C18 H18 N6 O2 | | SMILES: | CCNc1nc2cccnc2c(n1)N1CC(=O)Nc2cc(ccc21)OC | | InChi: | InChI=1S/C18H18N6O2/c1-3-19-18-22-12-5-4-8-20-16(12)17(23-18)24-10-15(25)21-13-9-11(26-2)6-7-14(13)24/h4-9H,3,10H2,1-2H3,(H,21,25)(H,19,22,23) | | 定義日: | 2021-03-10 | | 最終更新日: | 2021-09-17 | | 公開日: | 2021-09-22 | | 識別子（ID）: | 4-[2-(ethylamino)pyrido[3,2-d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one |
|
 | | YJ7 | | 表記: | 4-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one | | 組成式: | C16 H15 N5 O3 | | SMILES: | COc1cc2NC(=O)CN(c3nc(C)nc4onc(C)c34)c2cc1 | | InChi: | InChI=1S/C16H15N5O3/c1-8-14-15(17-9(2)18-16(14)24-20-8)21-7-13(22)19-11-6-10(23-3)4-5-12(11)21/h4-6H,7H2,1-3H3,(H,19,22) | | 定義日: | 2021-03-10 | | 最終更新日: | 2021-09-17 | | 公開日: | 2021-09-22 | | 識別子（ID）: | 4-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one |
|
 | | YS7 | | 表記: | (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-erythro-hexopyranoside | | 組成式: | C27 H49 N6 O12 P | | SMILES: | O=P(O)(O)OCc1cnc(C)c(O)c1CNCC1CCC(N)C(O1)OC1C(O)C(OC2OCC(C)(O)C(NC)C2O)C(N)CC1N | | InChi: | InChI=1S/C27H49N6O12P/c1-12-19(34)15(13(7-33-12)10-42-46(38,39)40)9-32-8-14-4-5-16(28)25(43-14)44-22-17(29)6-18(30)23(20(22)35)45-26-21(36)24(31-3)27(2,37)11-41-26/h7,14,16-18,20-26,31-32,34-37H,4-6,8-11,28-30H2,1-3H3,(H2,38,39,40)/t14-,16+,17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m0/s1 | | 定義日: | 2021-03-30 | | 最終更新日: | 2021-09-17 | | 公開日: | 2021-09-22 | | 識別子（ID）: | (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-erythro-hexopyranoside |
|
 | | 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 | | 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 | | 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 |
|
 | | 4E0 | | 表記: | 1-[butyl(fluoranyl)phosphoryl]oxyhexadecane | | 組成式: | C20 H42 F O2 P | | SMILES: | CCCCCCCCCCCCCCCCO[P](F)(=O)CCCC | | InChi: | InChI=1S/C20H42FO2P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24(21,22)20-6-4-2/h3-20H2,1-2H3/t24-/m0/s1 | | 定義日: | 2021-07-01 | | 最終更新日: | 2021-09-10 | | 公開日: | 2021-09-15 | | 識別子（ID）: | 1-[butyl(fluoranyl)phosphoryl]oxyhexadecane |
|
 | | 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 |
|
 | | G60 | | 表記: | 2-(5-chloro-2-methyl-1H-indol-3-yl)ethan-1-amine | | 組成式: | C11 H13 Cl N2 | | SMILES: | Cc1[nH]c2ccc(Cl)cc2c1CCN | | InChi: | InChI=1S/C11H13ClN2/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3 | | 定義日: | 2020-07-30 | | 最終更新日: | 2021-09-10 | | 公開日: | 2021-09-15 | | 識別子（ID）: | 2-(5-chloranyl-2-methyl-1~{H}-indol-3-yl)ethanamine |
|
 | | GQR | | 表記: | (1~{S})-2,3-dihydro-1~{H}-inden-1-amine | | 組成式: | C9 H11 N | | SMILES: | N[CH]1CCc2ccccc12 | | InChi: | InChI=1S/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2/t9-/m0/s1 | | 定義日: | 2020-09-23 | | 最終更新日: | 2021-09-10 | | 公開日: | 2021-09-15 | | 識別子（ID）: | (1~{S})-2,3-dihydro-1~{H}-inden-1-amine |
|
 | | 860 | | 表記: | 2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide | | 組成式: | C17 H13 Cl N2 O | | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2ccccc21 | | InChi: | InChI=1S/C17H13ClN2O/c18-14-6-3-4-12(8-14)9-17(21)20-16-11-19-10-13-5-1-2-7-15(13)16/h1-8,10-11H,9H2,(H,20,21) | | 定義日: | 2021-09-08 | | 最終更新日: | 2021-09-10 | | 公開日: | 2021-09-15 | | 識別子（ID）: | 2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide |
|
 | | 87H | | 表記: | (2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide | | 組成式: | C18 H15 F N2 O | | SMILES: | Fc1cccc(c1)C(C)C(=O)Nc1cncc2ccccc21 | | InChi: | InChI=1S/C18H15FN2O/c1-12(13-6-4-7-15(19)9-13)18(22)21-17-11-20-10-14-5-2-3-8-16(14)17/h2-12H,1H3,(H,21,22)/t12-/m1/s1 | | 定義日: | 2021-09-09 | | 最終更新日: | 2021-09-10 | | 公開日: | 2021-09-15 | | 識別子（ID）: | (2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide |
|
 | | 0RI | | 表記: | Orladeyo | | 組成式: | C30 H26 F4 N6 O | | SMILES: | N#Cc1cccc(c1)C(NCC1CC1)c1cc(NC(=O)c2cc(nn2c2cccc(CN)c2)C(F)(F)F)c(F)cc1 | | InChi: | InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1 | | 別名: | 1-[3-(aminomethyl)phenyl]-N-(5-{(R)-[3-(aminomethyl)phenyl][(cyclopropylmethyl)amino]methyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | | 定義日: | 2021-06-14 | | 最終更新日: | 2021-09-10 | | 公開日: | 2021-09-15 | | 識別子（ID）: | 1-[3-(aminomethyl)phenyl]-N-(5-{(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide |
|
 | | 5IB | | 表記: | ~{N}-[2-methoxy-5-(oxidanylcarbamoyl)phenyl]dibenzofuran-4-carboxamide | | 組成式: | C21 H16 N2 O5 | | SMILES: | COc1ccc(cc1NC(=O)c2cccc3c2oc4ccccc34)C(=O)NO | | InChi: | InChI=1S/C21H16N2O5/c1-27-18-10-9-12(20(24)23-26)11-16(18)22-21(25)15-7-4-6-14-13-5-2-3-8-17(13)28-19(14)15/h2-11,26H,1H3,(H,22,25)(H,23,24) | | 定義日: | 2021-07-09 | | 最終更新日: | 2021-09-10 | | 公開日: | 2021-09-15 | | 識別子（ID）: | ~{N}-[2-methoxy-5-(oxidanylcarbamoyl)phenyl]dibenzofuran-4-carboxamide |
|
