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V84
V84
表記:2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C25 H28 N6 O3
SMILES:CC(N1Cc5c(C1=O)c(cc(c4nc3n(nc(c3C(=O)NC2CC(O)C2)N)cc4)c5)C)C6CC6
InChi:InChI=1S/C25H28N6O3/c1-12-7-15(8-16-11-30(25(34)20(12)16)13(2)14-3-4-14)19-5-6-31-23(28-19)21(22(26)29-31)24(33)27-17-9-18(32)10-17/h5-8,13-14,17-18,32H,3-4,9-11H2,1-2H3,(H2,26,29)(H,27,33)/t13-,17-,18-/m0/s1
定義日:2020-07-14
最終更新日:2021-10-29
公開日:2021-11-03
識別子（ID）:2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
JBU
JBU
表記:(4R,5R)-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid
組成式:C6 H10 O6
SMILES:OC[CH](O)[CH](O)CC(=O)C(O)=O
InChi:InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1
定義日:2021-05-13
最終更新日:2021-10-29
公開日:2021-11-03
識別子（ID）:(4~{R},5~{R})-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid
PG1
PG1
表記:PENICILLIN G ACYL-SERINE
組成式:C19 H23 N3 O7 S
SMILES:O=C(NC(C(=O)OCC(C([O-])=O)N)C1SC(C(N1)C([O-])=O)(C)C)Cc2ccccc2
InChi:InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,13-,14-,15+/m0/s1
定義日:2002-10-07
最終更新日:2021-10-28
識別子（ID）:(2R,4S)-2-{(1R)-2-[(2S)-2-amino-2-carboxylatoethoxy]-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
98
98
表記:(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
組成式:C10 H12 N2 O
SMILES:CC1Nc2c(NC(C1)=O)cccc2
InChi:InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
定義日:2015-03-12
最終更新日:2021-10-26
公開日:2016-04-20
識別子（ID）:(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
986
986
表記:(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
組成式:C10 H12 N2 O
SMILES:CC1Nc2c(NC(C1)=O)cccc2
InChi:InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
定義日:2015-03-12
最終更新日:2021-10-26
公開日:2016-04-20
識別子（ID）:(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
2IF
2IF
表記:~{N}1,~{N}3-bis[4-[[(4~{R})-4-[[4-[[3,5-bis(bromanyl)phenyl]methoxy]phenyl]sulfonylamino]-5-(oxidanylamino)-5-oxidanylidene-pentyl]amino]-4-oxidanylidene-butyl]benzene-1,3-dicarboxamide
組成式:C52 H58 Br4 N8 O14 S2
SMILES:ONC(=O)[CH](CCCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC[CH](N[S](=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc2)C(=O)NO)N[S](=O)(=O)c4ccc(OCc5cc(Br)cc(Br)c5)cc4
InChi:InChI=1S/C52H58Br4N8O14S2/c53-37-24-33(25-38(54)29-37)31-77-41-12-16-43(17-13-41)79(73,74)63-45(51(69)61-71)8-2-20-57-47(65)10-4-22-59-49(67)35-6-1-7-36(28-35)50(68)60-23-5-11-48(66)58-21-3-9-46(52(70)62-72)64-80(75,76)44-18-14-42(15-19-44)78-32-34-26-39(55)30-40(56)27-34/h1,6-7,12-19,24-30,45-46,63-64,71-72H,2-5,8-11,20-23,31-32H2,(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t45-,46-/m1/s1
定義日:2021-06-17
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:~{N}1,~{N}3-bis[4-[[(4~{R})-4-[[4-[[3,5-bis(bromanyl)phenyl]methoxy]phenyl]sulfonylamino]-5-(oxidanylamino)-5-oxidanylidene-pentyl]amino]-4-oxidanylidene-butyl]benzene-1,3-dicarboxamide
XQJ
XQJ
表記:1-iodo-3-methylbenzene
組成式:C7 H7 I
SMILES:Cc1cc(ccc1)I
InChi:InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
別名:3-iodotoluene
定義日:2021-01-03
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:1-iodo-3-methylbenzene
XQM
XQM
表記:1-iodo-4-methylbenzene
組成式:C7 H7 I
SMILES:Cc1ccc(I)cc1
InChi:InChI=1S/C7H7I/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
別名:4-iodotoluene
定義日:2021-01-03
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:1-iodo-4-methylbenzene
ZHJ
ZHJ
表記:5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide
組成式:C20 H19 N3 O5
SMILES:OC1=C(N=C(NC1=O)c1ccccc1)C(=O)NCCc1ccc(O)c(OC)c1
InChi:InChI=1S/C20H19N3O5/c1-28-15-11-12(7-8-14(15)24)9-10-21-19(26)16-17(25)20(27)23-18(22-16)13-5-3-2-4-6-13/h2-8,11,24-25H,9-10H2,1H3,(H,21,26)(H,22,23,27)
定義日:2021-04-28
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide
8MI
8MI
表記:N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE
組成式:C25 H35 N6 O4
SMILES:O=C(Nc1ccccc1)C(CCCNC(=[NH2+])N)NC(=O)C(CCc1ccccc1)NC(C)C(=O)O
InChi:InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/t17-,20+,21+/m1/s1
定義日:2021-09-22
最終更新日:2021-10-22
公開日:2021-09-29
識別子（ID）:amino{[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]amino}methaniminium
33I
33I
表記:6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
組成式:C17 H19 Cl N6 O
SMILES:CC1(N)CCN(CC1)C1=Nc2[NH]nc(c2C(=O)N1)c1cccc(Cl)c1
InChi:InChI=1S/C17H19ClN6O/c1-17(19)5-7-24(8-6-17)16-20-14-12(15(25)21-16)13(22-23-14)10-3-2-4-11(18)9-10/h2-4,9H,5-8,19H2,1H3,(H2,20,21,22,23,25)
定義日:2021-06-30
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
37I
37I
表記:4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine
組成式:C17 H21 Cl N8
SMILES:CC1(N)CCN(CC1)c1nc2[NH]nc(c2nc1)c1ccnc(NC)c1Cl
InChi:InChI=1S/C17H21ClN8/c1-17(19)4-7-26(8-5-17)11-9-22-14-13(24-25-16(14)23-11)10-3-6-21-15(20-2)12(10)18/h3,6,9H,4-5,7-8,19H2,1-2H3,(H,20,21)(H,23,24,25)
定義日:2021-06-30
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine
85T
85T
表記:4-amino-1-{2-cyano-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one
組成式:C10 H15 N4 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)C(C#N)C1O
InChi:InChI=1S/C10H15N4O13P3/c11-3-5-8(15)6(25-9(5)14-2-1-7(12)13-10(14)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5-6,8-9,15H,4H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t5-,6+,8-,9+/m0/s1
定義日:2021-09-08
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:4-amino-1-{2-cyano-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one
86Q
86Q
表記:5,6-Dihydro-benzo[H]cinnolin-3-ylamine
組成式:C12 H11 N3
SMILES:Nc1cc2CCc3ccccc3c2nn1
InChi:InChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)
定義日:2021-09-08
最終更新日:2021-10-22
公開日:2021-09-15
識別子（ID）:5,6-dihydrobenzo[h]cinnolin-3-amine
89E
89E
表記:3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole
組成式:C15 H11 N3
SMILES:c1cc2c(Cc3c2n[NH]c3c2ccncc2)cc1
InChi:InChI=1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)
定義日:2021-09-13
最終更新日:2021-10-22
公開日:2021-09-22
識別子（ID）:(8aP)-3-(pyridin-4-yl)-2,4-dihydroindeno[1,2-c]pyrazole
3CW
3CW
表記:[3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
組成式:C18 H22 Cl2 N4 O
SMILES:Clc1cccc(c1Cl)c1nc(CO)c(nc1C)N1CCC(C)(N)CC1
InChi:InChI=1S/C18H22Cl2N4O/c1-11-16(12-4-3-5-13(19)15(12)20)23-14(10-25)17(22-11)24-8-6-18(2,21)7-9-24/h3-5,25H,6-10,21H2,1-2H3
定義日:2021-07-04
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:[3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
3ED
3ED
表記:6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one
組成式:C20 H24 Cl2 N4 O2
SMILES:Clc1cccc(c1Cl)N1C(=O)C=C(N=C1C)N1CCC2(CC1)COC(C)C2N
InChi:InChI=1S/C20H24Cl2N4O2/c1-12-19(23)20(11-28-12)6-8-25(9-7-20)16-10-17(27)26(13(2)24-16)15-5-3-4-14(21)18(15)22/h3-5,10,12,19H,6-9,11,23H2,1-2H3/t12-,19+/m0/s1
定義日:2021-07-04
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one
7R3
7R3
表記:(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
組成式:C23 H27 Cl O7
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2ccc(Cl)c(Cc3ccc(O[CH]4CCOC4)cc3)c2
InChi:InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1
別名:Empagliflozin
定義日:2021-10-14
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[4-chloranyl-3-[[4-[(3~{S})-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
HF6
HF6
表記:methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
組成式:C10 H10 O3
SMILES:COC(=O)C=Cc1ccc(O)cc1
InChi:InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+
定義日:2020-12-23
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
HF9
HF9
表記:methyl 2,4-bis(oxidanyl)benzoate
組成式:C8 H8 O4
SMILES:COC(=O)c1ccc(O)cc1O
InChi:InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3
定義日:2020-12-24
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:methyl 2,4-bis(oxidanyl)benzoate
HFC
HFC
表記:6,7-bis(oxidanyl)chromen-2-one
組成式:C9 H6 O4
SMILES:Oc1cc2OC(=O)C=Cc2cc1O
InChi:InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
定義日:2020-12-24
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:6,7-bis(oxidanyl)chromen-2-one
HFO
HFO
表記:1-[3,4-bis(oxidanyl)phenyl]ethanone
組成式:C8 H8 O3
SMILES:CC(=O)c1ccc(O)c(O)c1
InChi:InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3
定義日:2020-12-24
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:1-[3,4-bis(oxidanyl)phenyl]ethanone
LIG
LIG
表記:3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
組成式:C15 H11 N3
SMILES:n4ccc(c1c3c(nn1)c2ccccc2C3)cc4
InChi:InChI=1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)
定義日:2001-09-17
最終更新日:2021-10-22
識別子（ID）:3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole
UH5
UH5
表記:3-Aminopropyl 2-deoxy-2-(4-phenyl-1,2,3-triazol-1-yl)-alpha-D-mannopyranoside
組成式:C17 H24 N4 O5
SMILES:NCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1n2cc(nn2)c3ccccc3
InChi:InChI=1S/C17H24N4O5/c18-7-4-8-25-17-14(16(24)15(23)13(10-22)26-17)21-9-12(19-20-21)11-5-2-1-3-6-11/h1-3,5-6,9,13-17,22-24H,4,7-8,10,18H2/t13-,14+,15-,16-,17+/m1/s1
別名:(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(3-azanylpropoxy)-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol
定義日:2021-02-23
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(3-azanylpropoxy)-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol
UH8
UH8
表記:Methyl 2-deoxy-2-(4-(pyridine-3-yl))-1,2,3-triazol-1-yl)-alpha-D-mannopyranoside
組成式:C14 H18 N4 O5
SMILES:CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1n2cc(nn2)c3cccnc3
InChi:InChI=1S/C14H18N4O5/c1-22-14-11(13(21)12(20)10(7-19)23-14)18-6-9(16-17-18)8-3-2-4-15-5-8/h2-6,10-14,19-21H,7H2,1H3/t10-,11+,12-,13-,14+/m1/s1
別名:(2~{R},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-methoxy-5-(4-pyridin-3-yl-1,2,3-triazol-1-yl)oxane-3,4-diol
定義日:2021-02-23
最終更新日:2021-10-22
公開日:2021-10-27
識別子（ID）:(2~{R},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-methoxy-5-(4-pyridin-3-yl-1,2,3-triazol-1-yl)oxane-3,4-diol

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