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V83
V83
表記:(1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
組成式:C19 H23 N O5 S
SMILES:O=C(O)C1CC=CCC1C(=O)Nc1sc2CCCCCc2c1C(=O)OC
InChi:InChI=1S/C19H23NO5S/c1-25-19(24)15-13-9-3-2-4-10-14(13)26-17(15)20-16(21)11-7-5-6-8-12(11)18(22)23/h5-6,11-12H,2-4,7-10H2,1H3,(H,20,21)(H,22,23)/t11-,12-/m1/s1
定義日:2023-09-11
最終更新日:2024-04-12
公開日:2024-04-17
識別子（ID）:(1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
WOZ
WOZ
表記:(6R,16R)-3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one
組成式:C27 H24 O7
SMILES:Cc1cc(O)cc2OC3(C)Cc4cc5c(c(O)c4C(O3)c21)C(=O)c1c(cc(O)cc1O)C5(C)C
InChi:InChI=1S/C27H24O7/c1-11-5-13(28)9-18-19(11)25-20-12(10-27(4,33-18)34-25)6-15-22(23(20)31)24(32)21-16(26(15,2)3)7-14(29)8-17(21)30/h5-9,25,28-31H,10H2,1-4H3/t25-,27-/m0/s1
定義日:2022-10-07
最終更新日:2024-04-05
公開日:2024-04-10
識別子（ID）:(6R,16R)-3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one
WXH
WXH
表記:(4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
組成式:C19 H17 F3 N4 O S
SMILES:FC(F)(F)CNC(=O)c1cc(cs1)c1cnc2[NH]c(cc2c1)C1=CCCNC1
InChi:InChI=1S/C19H17F3N4OS/c20-19(21,22)10-25-18(27)16-6-14(9-28-16)13-4-12-5-15(26-17(12)24-8-13)11-2-1-3-23-7-11/h2,4-6,8-9,23H,1,3,7,10H2,(H,24,26)(H,25,27)
定義日:2023-05-22
最終更新日:2024-03-22
公開日:2024-03-27
識別子（ID）:(4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
VBU
VBU
表記:3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine
組成式:C18 H19 Cl N4
SMILES:CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
InChi:InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
別名:Clozapine
定義日:2023-07-14
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine
VCF
VCF
表記:2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
組成式:C18 H18 Cl N3 O
SMILES:CN1CCN(CC1)C2=Nc3ccc(Cl)cc3Oc4ccccc24
InChi:InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-12-13(19)6-7-15(17)20-18/h2-7,12H,8-11H2,1H3
別名:VUF-6884
定義日:2023-07-14
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
ZBL
ZBL
表記:8-chloro-11-(1-beta-D-glucopyranuronosylpiperidin-4-ylidene)-3-hydroxy-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
組成式:C25 H27 Cl N2 O7
SMILES:Clc1cc2CCc3cc(O)cnc3C(c2cc1)=C1/CCN(CC1)C1OC(C(O)C(O)C1O)C(=O)O
InChi:InChI=1S/C25H27ClN2O7/c26-15-3-4-17-13(9-15)1-2-14-10-16(29)11-27-19(14)18(17)12-5-7-28(8-6-12)24-22(32)20(30)21(31)23(35-24)25(33)34/h3-4,9-11,20-24,29-32H,1-2,5-8H2,(H,33,34)/t20-,21-,22+,23-,24+/m0/s1
定義日:2023-03-08
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:8-chloro-11-(1-beta-D-glucopyranuronosylpiperidin-4-ylidene)-3-hydroxy-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
ZG5
ZG5
表記:11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine
組成式:C23 H25 N3 O6 S
SMILES:O=C(O)C1OC(C(O)C(O)C1O)N1CCN(CC1)C1=Nc2ccccc2Sc2ccccc21
InChi:InChI=1S/C23H25N3O6S/c27-17-18(28)20(23(30)31)32-22(19(17)29)26-11-9-25(10-12-26)21-13-5-1-3-7-15(13)33-16-8-4-2-6-14(16)24-21/h1-8,17-20,22,27-29H,9-12H2,(H,30,31)/t17-,18-,19+,20-,22+/m0/s1
定義日:2023-03-09
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine
U7X
U7X
表記:4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
組成式:C24 H19 F2 N5 O2
SMILES:Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C3=O)c6ccc(OC(F)F)cc6
InChi:InChI=1S/C24H19F2N5O2/c1-30-12-15-10-14(4-9-19(15)29-30)18-11-20-22(21(28-27-20)13-2-3-13)31(23(18)32)16-5-7-17(8-6-16)33-24(25)26/h4-13,24H,2-3H2,1H3,(H,27,28)
定義日:2023-08-30
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
U8E
U8E
表記:4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
組成式:C23 H19 F2 N3 O3
SMILES:COc1ccc(cc1)C2=Cc3n[nH]c(C4CC4)c3N(C2=O)c5ccc(OC(F)F)cc5
InChi:InChI=1S/C23H19F2N3O3/c1-30-16-8-4-13(5-9-16)18-12-19-21(20(27-26-19)14-2-3-14)28(22(18)29)15-6-10-17(11-7-15)31-23(24)25/h4-12,14,23H,2-3H2,1H3,(H,26,27)
定義日:2023-08-30
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
U8R
U8R
表記:4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one
組成式:C16 H13 F2 N3 O2
SMILES:FC(F)Oc1ccc(cc1)N2C(=O)C=Cc3n[nH]c(C4CC4)c23
InChi:InChI=1S/C16H13F2N3O2/c17-16(18)23-11-5-3-10(4-6-11)21-13(22)8-7-12-15(21)14(20-19-12)9-1-2-9/h3-9,16H,1-2H2,(H,19,20)
定義日:2023-08-30
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one
U96
U96
表記:3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
組成式:C23 H20 N6 O
SMILES:Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C3=O)c6ccc(C)nc6
InChi:InChI=1S/C23H20N6O/c1-13-3-7-17(11-24-13)29-22-20(25-26-21(22)14-4-5-14)10-18(23(29)30)15-6-8-19-16(9-15)12-28(2)27-19/h3,6-12,14H,4-5H2,1-2H3,(H,25,26)
定義日:2023-08-30
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
A1H4R
A1H4R
表記:3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine
組成式:C16 H15 Cl2 N3
SMILES:NCCCc1cnc2c([nH]cc2c3cccc(Cl)c3Cl)c1
InChi:InChI=1S/C16H15Cl2N3/c17-13-5-1-4-11(15(13)18)12-9-20-14-7-10(3-2-6-19)8-21-16(12)14/h1,4-5,7-9,20H,2-3,6,19H2
定義日:2024-02-15
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:3-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine
A1H4S
A1H4S
表記:3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
組成式:C19 H20 Cl2 N4
SMILES:Cc1nc2c([nH]cc2c3cccc(Cl)c3Cl)cc1CN4CCNCC4
InChi:InChI=1S/C19H20Cl2N4/c1-12-13(11-25-7-5-22-6-8-25)9-17-19(24-12)15(10-23-17)14-3-2-4-16(20)18(14)21/h2-4,9-10,22-23H,5-8,11H2,1H3
定義日:2024-02-15
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1~{H}-pyrrolo[3,2-b]pyridine
A1H4T
A1H4T
表記:(1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine
組成式:C20 H20 Cl2 N4
SMILES:N[CH]1C[CH]2CC[CH](C1)N2c3cnc4c([nH]cc4c5cccc(Cl)c5Cl)c3
InChi:InChI=1S/C20H20Cl2N4/c21-17-3-1-2-15(19(17)22)16-10-24-18-8-14(9-25-20(16)18)26-12-4-5-13(26)7-11(23)6-12/h1-3,8-13,24H,4-7,23H2/t11-,12-,13+
定義日:2024-02-15
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:(1~{S},5~{R})-8-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine
Y59
Y59
表記:7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1~{H}-pyrido[1,2-a]pyrimidin-4-one
組成式:C22 H24 N7 O
SMILES:Cc1cn2nc(cc(C)c2n1)C3=CC(=O)[n]4cc(ccc4N3)N5CCNC6(CC6)C5
InChi:InChI=1S/C22H24N7O/c1-14-9-18(26-29-11-15(2)24-21(14)29)17-10-20(30)28-12-16(3-4-19(28)25-17)27-8-7-23-22(13-27)5-6-22/h3-4,9-12,23H,5-8,13H2,1-2H3,(H,25,30)
定義日:2023-11-21
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1~{H}-pyrido[1,2-a]pyrimidin-4-one
ZS5
ZS5
表記:(3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
組成式:C13 H13 N O3 S
SMILES:O=C(O)C1CSC2(CCC(=O)N12)c1ccccc1
InChi:InChI=1S/C13H13NO3S/c15-11-6-7-13(9-4-2-1-3-5-9)14(11)10(8-18-13)12(16)17/h1-5,10H,6-8H2,(H,16,17)/t10-,13+/m0/s1
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:(3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
OY7
OY7
表記:(4-ethanoylphenyl)boronic acid
組成式:C8 H9 B O3
SMILES:CC(=O)c1ccc(cc1)B(O)O
InChi:InChI=1S/C8H9BO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5,11-12H,1H3
別名:4-Acetylphenylboronic acid
定義日:2023-02-24
最終更新日:2024-02-23
公開日:2024-02-28
識別子（ID）:(4-ethanoylphenyl)boronic acid
UEF
UEF
表記:~{N}-(3,3-dimethylcyclobutyl)imidazo[5,1-b][1,3]thiazole-3-carboxamide
組成式:C12 H15 N3 O S
SMILES:CC1(C)CC(C1)NC(=O)c2csc3cncn23
InChi:InChI=1S/C12H15N3OS/c1-12(2)3-8(4-12)14-11(16)9-6-17-10-5-13-7-15(9)10/h5-8H,3-4H2,1-2H3,(H,14,16)
定義日:2023-02-02
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:~{N}-(3,3-dimethylcyclobutyl)imidazo[5,1-b][1,3]thiazole-3-carboxamide
YLI
YLI
表記:(3aR,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
組成式:C18 H17 Br N2 O2 S
SMILES:NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c1ccc(Br)cc1
InChi:InChI=1S/C18H17BrN2O2S/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(24(20,22)23)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H2,20,22,23)/t14-,15+,18+/m0/s1
定義日:2023-12-05
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(3aR,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
YLR
YLR
表記:(3aR,4S,9bS)-4-(naphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
組成式:C22 H20 N2 O2 S
SMILES:NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c1cccc2ccccc21
InChi:InChI=1S/C22H20N2O2S/c23-27(25,26)15-11-12-21-20(13-15)17-8-4-10-19(17)22(24-21)18-9-3-6-14-5-1-2-7-16(14)18/h1-9,11-13,17,19,22,24H,10H2,(H2,23,25,26)/t17-,19+,22+/m0/s1
定義日:2023-12-05
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(3aR,4S,9bS)-4-(naphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
ZWG
ZWG
表記:N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-D-leucinamide
組成式:C19 H22 N4 O
SMILES:CC(C)CC(N)C(=O)Nc1ccc(cc1)c1ccnc2[NH]ccc12
InChi:InChI=1S/C19H22N4O/c1-12(2)11-17(20)19(24)23-14-5-3-13(4-6-14)15-7-9-21-18-16(15)8-10-22-18/h3-10,12,17H,11,20H2,1-2H3,(H,21,22)(H,23,24)/t17-/m1/s1
定義日:2023-04-11
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-D-leucinamide
X5Z
X5Z
表記:AZIDOBIS (DIMETHYLGLYOXIMATO) PYRIDINECOBALT
組成式:C15 H23 Co N8 O4
SMILES:C=Cc1cc[n+](cc1)[Co]12(N=[N+]=[N-])(N(O)C(C)=C(C)N1O)N(O)C(C)=C(C)N2O
InChi:InChI=1S/C7H7N.2C4H8N2O2.Co.N3/c1-2-7-3-5-8-6-4-7
定義日:2022-10-31
最終更新日:2024-02-07
公開日:2022-11-23
識別子（ID）:azidobis[N~2~,N~3~-dihydroxybut-2-ene-2,3-diaminato(2-)-kappa~2~N,N'](4-ethenylpyridine)cobalt(1+)
X5W
X5W
表記:[3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron
組成式:C27 H25 B N3 O6
SMILES:COc1ccc2c(OC)cc(nc2c1)C(=O)Nc3cc(cc(c3)C(=O)N(C)Cc4ccccc4)[B](O)=O
InChi:InChI=1S/C27H25BN3O6/c1-31(16-17-7-5-4-6-8-17)27(33)18-11-19(28(34)35)13-20(12-18)29-26(32)24-15-25(37-3)22-10-9-21(36-2)14-23(22)30-24/h4-15,34H,16H2,1-3H3,(H,29,32)
定義日:2023-06-02
最終更新日:2024-02-02
公開日:2024-02-07
識別子（ID）:[3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron
U8O
U8O
表記:[1,2]thiazolo[5,4-b]pyridin-3-amine
組成式:C6 H5 N3 S
SMILES:Nc1nsc2ncccc12
InChi:InChI=1S/C6H5N3S/c7-5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H2,7,9)
定義日:2023-01-30
最終更新日:2024-02-02
公開日:2024-02-07
識別子（ID）:[1,2]thiazolo[5,4-b]pyridin-3-amine
IX4
IX4
表記:~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide
組成式:C12 H14 N6 O
SMILES:CC1(CCC(=O)NCc2[nH]c3cccnc3n2)N=N1
InChi:InChI=1S/C12H14N6O/c1-12(17-18-12)5-4-10(19)14-7-9-15-8-3-2-6-13-11(8)16-9/h2-3,6H,4-5,7H2,1H3,(H,14,19)(H,13,15,16)
定義日:2023-08-03
最終更新日:2024-02-02
公開日:2024-02-07
識別子（ID）:~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide

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件を2024-07-10に公開中

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