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QAA
QAA
表記:2-phenyl-N-{6-[4-({6-[(phenylacetyl)amino]pyridazin-3-yl}oxy)piperidin-1-yl]pyridazin-3-yl}acetamide
組成式:C29 H29 N7 O3
SMILES:c1cc(nnc1NC(Cc2ccccc2)=O)OC5CCN(c3nnc(cc3)NC(=O)Cc4ccccc4)CC5
InChi:InChI=1S/C29H29N7O3/c37-27(19-21-7-3-1-4-8-21)30-24-11-13-26(34-32-24)36-17-15-23(16-18-36)39-29-14-12-25(33-35-29)31-28(38)20-22-9-5-2-6-10-22/h1-14,23H,15-20H2,(H,30,32,37)(H,31,33,38)
定義日:2019-10-09
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:2-phenyl-N-{6-[4-({6-[(phenylacetyl)amino]pyridazin-3-yl}oxy)piperidin-1-yl]pyridazin-3-yl}acetamide
QAJ
QAJ
表記:2-(pyridin-3-yl)-N-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl}-1,3,4-thiadiazol-2-yl)acetamide
組成式:C23 H24 N10 O2 S2
SMILES:N1(CCC(CC1)Nc3nnc(NC(Cc2cccnc2)=O)s3)c4sc(nn4)NC(=O)Cc5cccnc5
InChi:InChI=1S/C23H24N10O2S2/c34-18(11-15-3-1-7-24-13-15)27-21-30-29-20(36-21)26-17-5-9-33(10-6-17)23-32-31-22(37-23)28-19(35)12-16-4-2-8-25-14-16/h1-4,7-8,13-14,17H,5-6,9-12H2,(H,26,29)(H,27,30,34)(H,28,31,35)
定義日:2019-10-10
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:2-(pyridin-3-yl)-N-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl}-1,3,4-thiadiazol-2-yl)acetamide
QAM
QAM
表記:N-(5-{[1-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy}-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
組成式:C17 H19 N7 O2 S2
SMILES:N(c3sc(OC1CCN(CC1)c2sc(N)nn2)nn3)C(Cc4ccccc4)=O
InChi:InChI=1S/C17H19N7O2S2/c18-14-20-22-16(27-14)24-8-6-12(7-9-24)26-17-23-21-15(28-17)19-13(25)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,18,20)(H,19,21,25)
定義日:2019-10-10
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:N-(5-{[1-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy}-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
LTV
LTV
表記:2-hydroxy-3-(octadecanoyloxy)propyl pentacosanoate
組成式:C46 H90 O5
SMILES:O=C(OCC(O)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C46H90O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(49)51-43-44(47)42-50-45(48)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h44,47H,3-43H2,1-2H3/t44-/m0/s1
定義日:2019-03-13
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:2-hydroxy-3-(octadecanoyloxy)propyl pentacosanoate
U27
U27
表記:2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
組成式:C24 H23 N7 O3 S2
SMILES:C5C(Oc1sc(nn1)NC(Cc2ccccc2)=O)CN(c4nnc(NC(Cc3ccccc3)=O)s4)C5
InChi:InChI=1S/C24H23N7O3S2/c32-19(13-16-7-3-1-4-8-16)25-21-27-29-23(35-21)31-12-11-18(15-31)34-24-30-28-22(36-24)26-20(33)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,27,32)(H,26,28,33)/t18-/m1/s1
定義日:2019-10-10
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
UEY
UEY
表記:7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
組成式:C19 H17 N5
SMILES:c4cccc(CC(c2cc(nc1c2nnn1)N)c3ccccc3)c4
InChi:InChI=1S/C19H17N5/c20-17-12-16(18-19(21-17)23-24-22-18)15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H3,20,21,22,23,24)/t15-/m1/s1
定義日:2020-05-14
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
UF7
UF7
表記:7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
組成式:C29 H28 N6
SMILES:C3C(c1ccccc1)c2ccccc2C3NCCC(c4ccccc4)c5cc(N)nc6c5nnn6
InChi:InChI=1S/C29H28N6/c30-27-18-25(28-29(32-27)34-35-33-28)21(19-9-3-1-4-10-19)15-16-31-26-17-24(20-11-5-2-6-12-20)22-13-7-8-14-23(22)26/h1-14,18,21,24,26,31H,15-17H2,(H3,30,32,33,34,35)/t21-,24+,26+/m1/s1
定義日:2020-05-14
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
UFA
UFA
表記:7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
組成式:C26 H30 N6
SMILES:c1ccc(cc1)C(c3cc(nc2c3nnn2)N)CCNC4CCC(CC4)c5ccccc5
InChi:InChI=1S/C26H30N6/c27-24-17-23(25-26(29-24)31-32-30-25)22(20-9-5-2-6-10-20)15-16-28-21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-10,17,19,21-22,28H,11-16H2,(H3,27,29,30,31,32)/t19-,21-,22-/m1/s1
定義日:2020-05-14
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
UFD
UFD
表記:7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
組成式:C28 H32 N6
SMILES:c1cccc(c1)C(c3cc(nc2nnnc23)N)CCNC64CCC(CC4)(c5ccccc5)CC6
InChi:InChI=1S/C28H32N6/c29-24-19-23(25-26(31-24)33-34-32-25)22(20-7-3-1-4-8-20)11-18-30-28-15-12-27(13-16-28,14-17-28)21-9-5-2-6-10-21/h1-10,19,22,30H,11-18H2,(H3,29,31,32,33,34)/t22-,27-,28+/m1/s1
定義日:2020-05-14
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
N8Z
N8Z
表記:5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol
組成式:C9 H12 Cl N5 S
SMILES:CCn1c(S)nnc1c2nn(C)c(C)c2Cl
InChi:InChI=1S/C9H12ClN5S/c1-4-15-8(11-12-9(15)16)7-6(10)5(2)14(3)13-7/h4H2,1-3H3,(H,12,16)
定義日:2019-11-15
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol
LZW
LZW
表記:(4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide
組成式:C18 H18 N2 O3 S
SMILES:N[S](=O)(=O)c1ccc2N[CH](C3=C(CCC3)c2c1)c4ccc(O)cc4
InChi:InChI=1S/C18H18N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,18,20-21H,1-3H2,(H2,19,22,23)/t18-/m0/s1
定義日:2019-10-01
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:(4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide
M0K
M0K
表記:2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid
組成式:C13 H14 F N O4
SMILES:OC(=O)COc1cc(F)ccc1C(=O)NCC2CC2
InChi:InChI=1S/C13H14FNO4/c14-9-3-4-10(11(5-9)19-7-12(16)17)13(18)15-6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,15,18)(H,16,17)
定義日:2019-10-01
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid
M65
M65
表記:ethyl 7-imidazol-1-ylheptanoate
組成式:C12 H20 N2 O2
SMILES:CCOC(=O)CCCCCCn1ccnc1
InChi:InChI=1S/C12H20N2O2/c1-2-16-12(15)7-5-3-4-6-9-14-10-8-13-11-14/h8,10-11H,2-7,9H2,1H3
定義日:2019-10-03
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:ethyl 7-imidazol-1-ylheptanoate
M8N
M8N
表記:~{N}-[[[2-methyl-4-(3-methylbutyl)phenyl]amino]methyl]hydroxylamine
組成式:C13 H22 N2 O
SMILES:CC(C)CCc1ccc(NCNO)c(C)c1
InChi:InChI=1S/C13H22N2O/c1-10(2)4-5-12-6-7-13(11(3)8-12)14-9-15-16/h6-8,10,14-16H,4-5,9H2,1-3H3
定義日:2019-10-04
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:~{N}-[[[2-methyl-4-(3-methylbutyl)phenyl]amino]methyl]hydroxylamine
M9B
M9B
表記:1-alpha-hydroxy-vitamin D3
組成式:C27 H44 O2
SMILES:CC(C)CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1
定義日:2019-10-08
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methylheptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
V9D
V9D
表記:N~1~,N~3~-dihydroxybenzene-1,3-dicarboxamide
組成式:C8 H8 N2 O4
SMILES:C(=O)(NO)c1cccc(c1)C(NO)=O
InChi:InChI=1S/C8H8N2O4/c11-7(9-13)5-2-1-3-6(4-5)8(12)10-14/h1-4,13-14H,(H,9,11)(H,10,12)
定義日:2020-07-20
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:N~1~,N~3~-dihydroxybenzene-1,3-dicarboxamide
V9Y
V9Y
表記:N~2~,N~5~-dihydroxyfuran-2,5-dicarboxamide
組成式:C6 H6 N2 O5
SMILES:C(=O)(NO)c1ccc(o1)C(=O)NO
InChi:InChI=1S/C6H6N2O5/c9-5(7-11)3-1-2-4(13-3)6(10)8-12/h1-2,11-12H,(H,7,9)(H,8,10)
定義日:2020-07-21
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:N~2~,N~5~-dihydroxyfuran-2,5-dicarboxamide
VD8
VD8
表記:3,5-di~{tert}-butylbenzenesulfonamide
組成式:C14 H23 N O2 S
SMILES:CC(C)(C)c1cc(cc(c1)[S](N)(=O)=O)C(C)(C)C
InChi:InChI=1S/C14H23NO2S/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)18(15,16)17/h7-9H,1-6H3,(H2,15,16,17)
定義日:2019-10-17
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:3,5-di~{tert}-butylbenzenesulfonamide
MHK
MHK
表記:naphthalene-1-sulfonamide
組成式:C10 H9 N O2 S
SMILES:N[S](=O)(=O)c1cccc2ccccc12
InChi:InChI=1S/C10H9NO2S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)
定義日:2019-10-15
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:naphthalene-1-sulfonamide
MJ2
MJ2
表記:3,5-dimethylbenzenesulfonamide
組成式:C8 H11 N O2 S
SMILES:Cc1cc(C)cc(c1)[S](N)(=O)=O
InChi:InChI=1S/C8H11NO2S/c1-6-3-7(2)5-8(4-6)12(9,10)11/h3-5H,1-2H3,(H2,9,10,11)
定義日:2019-10-15
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:3,5-dimethylbenzenesulfonamide
MJB
MJB
表記:2-piperazin-1-ylethanol
組成式:C6 H14 N2 O
SMILES:OCCN1CCNCC1
InChi:InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2
定義日:2019-10-15
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:2-piperazin-1-ylethanol
MJT
MJT
表記:anthracene-9-sulfonamide
組成式:C14 H11 N O2 S
SMILES:N[S](=O)(=O)c1c2ccccc2cc3ccccc13
InChi:InChI=1S/C14H11NO2S/c15-18(16,17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H2,15,16,17)
定義日:2019-10-16
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:anthracene-9-sulfonamide
MKQ
MKQ
表記:3,5-diphenylbenzenesulfonamide
組成式:C18 H15 N O2 S
SMILES:N[S](=O)(=O)c1cc(cc(c1)c2ccccc2)c3ccccc3
InChi:InChI=1S/C18H15NO2S/c19-22(20,21)18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-13H,(H2,19,20,21)
定義日:2019-10-17
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:3,5-diphenylbenzenesulfonamide
E4L
E4L
表記:ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate
組成式:C18 H26 O5
SMILES:CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC
InChi:InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3
別名:ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
定義日:2019-10-10
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate
ED3
ED3
表記:3-(2-chlorophenyl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione
組成式:C22 H19 Cl N4 O4
SMILES:Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4Cl
InChi:InChI=1S/C22H19ClN4O4/c1-11-13(19(28)18-12(2)24-26(4)20(18)29)9-10-16-17(11)21(30)27(22(31)25(16)3)15-8-6-5-7-14(15)23/h5-10,29H,1-4H3
定義日:2019-12-11
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:3-(2-chlorophenyl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione

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