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BT7
BT7
表記:(1S)-2,2-difluoro-1-[1-(pentan-3-yl)-1H-pyrazol-4-yl]ethan-1-ol
組成式:C10 H16 F2 N2 O
SMILES:n1n(C(CC)CC)cc(C(C(F)F)O)c1
InChi:InChI=1S/C10H16F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8-10,15H,3-4H2,1-2H3/t9-/m0/s1
定義日:2017-08-24
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:(1S)-2,2-difluoro-1-[1-(pentan-3-yl)-1H-pyrazol-4-yl]ethan-1-ol
U3M
U3M
表記:3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid
組成式:C25 H16 N2 O2
SMILES:OC(=O)c1cc(cc(c1)c2ccc3cccnc3c2)c4ccc5ncccc5c4
InChi:InChI=1S/C25H16N2O2/c28-25(29)22-13-20(17-7-8-23-19(11-17)4-2-9-26-23)12-21(14-22)18-6-5-16-3-1-10-27-24(16)15-18/h1-15H,(H,28,29)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid
U4J
U4J
表記:3-(4-methoxyphenyl)benzoic acid
組成式:C14 H12 O3
SMILES:COc1ccc(cc1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C14H12O3/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(4-methoxyphenyl)benzoic acid
V7V
V7V
表記:3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
組成式:C14 H10 N4 O2
SMILES:OC(=O)c1cccc(c1)c2cccc(c2)c3[nH]nnn3
InChi:InChI=1S/C14H10N4O2/c19-14(20)12-6-2-4-10(8-12)9-3-1-5-11(7-9)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
CFG
CFG
表記:N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide
組成式:C23 H27 N3 O5 Si
SMILES:c3cc(C(C(=O)Nc1ccc(cc1)[Si](C)(C)C)N(C)C(C2=CC(=O)NO2)=O)ccc3OC
InChi:InChI=1S/C23H27N3O5Si/c1-26(23(29)19-14-20(27)25-31-19)21(15-6-10-17(30-2)11-7-15)22(28)24-16-8-12-18(13-9-16)32(3,4)5/h6-14,21H,1-5H3,(H,24,28)(H,25,27)/t21-/m1/s1
定義日:2017-09-21
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide
CKD
CKD
表記:(S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C33 H32 F3 N3 O3 S
SMILES:C1(N(CCNC1)S(c2ccccc2)(=O)=O)CCc3c(cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(F)cc5)F
InChi:InChI=1S/C33H32F3N3O3S/c34-25-13-9-23(10-14-25)30(24-11-15-26(35)16-12-24)21-33(40)38-32-8-4-7-31(36)29(32)18-17-27-22-37-19-20-39(27)43(41,42)28-5-2-1-3-6-28/h1-16,27,30,37H,17-22H2,(H,38,40)/t27-/m0/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:3,3-bis(4-fluorophenyl)-N-(3-fluoro-2-{2-[(2S)-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)propanamide
CKM
CKM
表記:N-(3-fluoro-2-{2-[(2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C34 H34 F3 N3 O3 S
SMILES:C1(N(C(CNC1)C)S(c2ccccc2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChi:InChI=1S/C34H34F3N3O3S/c1-23-21-38-22-28(40(23)44(42,43)29-6-3-2-4-7-29)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28+/m1/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-(3-fluoro-2-{2-[(2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CKS
CKS
表記:N-(3-fluoro-2-{2-[(2S,5R)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C34 H34 F3 N3 O3 S
SMILES:C1(N(CC(C)NC1)S(c2ccccc2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChi:InChI=1S/C34H34F3N3O3S/c1-23-22-40(44(42,43)29-6-3-2-4-7-29)28(21-38-23)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28+/m1/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-(3-fluoro-2-{2-[(2S,5R)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CKV
CKV
表記:N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C34 H34 F3 N3 O3 S
SMILES:C1(CNC(CN1S(c2ccccc2)(=O)=O)C)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChi:InChI=1S/C34H34F3N3O3S/c1-23-22-40(44(42,43)29-6-3-2-4-7-29)28(21-38-23)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28-/m0/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CKY
CKY
表記:N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C34 H34 F3 N3 O3 S
SMILES:C1(N(C(CNC1)C)S(c2ccccc2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChi:InChI=1S/C34H34F3N3O3S/c1-23-21-38-22-28(40(23)44(42,43)29-6-3-2-4-7-29)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28-/m0/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CN4
CN4
表記:N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C30 H32 F3 N3 O3 S
SMILES:C1C(N2CC(N1)CCCS2(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChi:InChI=1S/C30H32F3N3O3S/c31-22-10-6-20(7-11-22)27(21-8-12-23(32)13-9-21)17-30(37)35-29-5-1-4-28(33)26(29)15-14-25-18-34-24-3-2-16-40(38,39)36(25)19-24/h1,4-13,24-25,27,34H,2-3,14-19H2,(H,35,37)/t24-,25+/m1/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide
CQN
CQN
表記:Bepridil
組成式:C24 H34 N2 O
SMILES:CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
InChi:InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m1/s1
定義日:2017-12-03
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:~{N}-[(2~{R})-3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]-~{N}-(phenylmethyl)aniline
FAW
FAW
表記:(2S)-3-hydroxypropane-1,2-diyl ditetradecanoate
組成式:C31 H60 O5
SMILES:O=C(OCC(CO)OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC
InChi:InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1
定義日:2015-04-14
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:(2S)-3-hydroxypropane-1,2-diyl ditetradecanoate
CXQ
CXQ
表記:benztropine
組成式:C21 H25 N O
SMILES:CN1[CH]2CC[CH]1C[CH](C2)OC(c3ccccc3)c4ccccc4
InChi:InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+
定義日:2017-12-13
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:(1~{S},5~{R})-3-(diphenylmethyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane
KU4
KU4
表記:2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
組成式:C26 H27 Cl N4 O5
SMILES:C2(=O)C(O)=C(C(=O)NCCOc1ccccc1)N=C(N2)C3CCCN3C(CCc4c(cccc4)Cl)=O
InChi:InChI=1S/C26H27ClN4O5/c27-19-10-5-4-7-17(19)12-13-21(32)31-15-6-11-20(31)24-29-22(23(33)26(35)30-24)25(34)28-14-16-36-18-8-2-1-3-9-18/h1-5,7-10,20,33H,6,11-16H2,(H,28,34)(H,29,30,35)/t20-/m0/s1
定義日:2017-06-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
KU9
KU9
表記:2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide
組成式:C26 H25 Cl N4 O4 S
SMILES:C3(=O)C(O)=C(C(=O)NC2Cc1ccccc1C2)N=C(N3)C4CCCN4C(CSc5c(cccc5)Cl)=O
InChi:InChI=1S/C26H25ClN4O4S/c27-18-8-3-4-10-20(18)36-14-21(32)31-11-5-9-19(31)24-29-22(23(33)26(35)30-24)25(34)28-17-12-15-6-1-2-7-16(15)13-17/h1-4,6-8,10,17,19,33H,5,9,11-14H2,(H,28,34)(H,29,30,35)/t19-/m0/s1
定義日:2017-06-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide
DY7
DY7
表記:2-amino-4-[(3,5-dibromophenyl)amino]-6-methylpyrimidin-1-ium
組成式:C11 H11 Br2 N4
SMILES:c1(C)cc(nc([nH+]1)N)Nc2cc(cc(c2)Br)Br
InChi:InChI=1S/C11H10Br2N4/c1-6-2-10(17-11(14)15-6)16-9-4-7(12)3-8(13)5-9/h2-5H,1H3,(H3,14,15,16,17)/p+1
定義日:2017-11-14
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:2-amino-4-[(3,5-dibromophenyl)amino]-6-methylpyrimidin-1-ium
7UX
7UX
表記:1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
組成式:C16 H19 N3 O S
SMILES:CN1CCC(CC1)C(=O)Nc2sc(cn2)c3ccccc3
InChi:InChI=1S/C16H19N3OS/c1-19-9-7-13(8-10-19)15(20)18-16-17-11-14(21-16)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,18,20)
定義日:2017-01-06
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:1-methyl-~{N}-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
7VX
7VX
表記:(4aR,6aR,6aS,6bS,8aS,9R,12aR,14bR)-2,2,6a,6b,9,12a-hexamethyl-10-oxidanylidene-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
組成式:C29 H44 O3
SMILES:C[CH]1[CH]2CC[C]3(C)[CH](CC=C4[CH]5CC(C)(C)CC[C]5(CC[C]34C)C(O)=O)[C]2(C)CCC1=O
InChi:InChI=1S/C29H44O3/c1-18-19-9-12-28(6)23(26(19,4)11-10-22(18)30)8-7-20-21-17-25(2,3)13-15-29(21,24(31)32)16-14-27(20,28)5/h7,18-19,21,23H,8-17H2,1-6H3,(H,31,32)/t18-,19+,21-,23-,26-,27-,28+,29-/m1/s1
定義日:2017-01-20
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:(4~{a}~{R},6~{a}~{R},6~{a}~{S},6~{b}~{S},8~{a}~{S},9~{R},12~{a}~{R},14~{b}~{R})-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-10-oxidanylidene-1,3,4,5,6,6~{a},7,8,8~{a},9,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
7Y9
7Y9
表記:4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
組成式:C30 H30 N2 O3
SMILES:CC(C)(c1ccc(O)cc1)c2ccc(OCc3cccc(COc4ccc(cc4)C(N)=N)c3)cc2
InChi:InChI=1S/C30H30N2O3/c1-30(2,24-8-12-26(33)13-9-24)25-10-16-28(17-11-25)35-20-22-5-3-4-21(18-22)19-34-27-14-6-23(7-15-27)29(31)32/h3-18,33H,19-20H2,1-2H3,(H3,31,32)
定義日:2017-02-09
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
93X
93X
表記:(3~{R},4~{R})-3-(hydroxymethyl)-4-(4-methoxy-3-oxidanyl-phenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
組成式:C20 H23 N O7
SMILES:COc1ccc(cc1O)[CH]2[CH](CO)C(=O)N2c3cc(OC)c(OC)c(OC)c3
InChi:InChI=1S/C20H23NO7/c1-25-15-6-5-11(7-14(15)23)18-13(10-22)20(24)21(18)12-8-16(26-2)19(28-4)17(9-12)27-3/h5-9,13,18,22-23H,10H2,1-4H3/t13-,18-/m0/s1
定義日:2017-12-12
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:(3~{R},4~{R})-3-(hydroxymethyl)-4-(4-methoxy-3-oxidanyl-phenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
6IR
6IR
表記:5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[4-(2-azanylethylsulfamoyl)phenyl]pentanamide
組成式:C18 H27 N5 O4 S2
SMILES:NCCN[S](=O)(=O)c1ccc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)cc1
InChi:InChI=1S/C18H27N5O4S2/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17/h5-8,14-15,17,20H,1-4,9-11,19H2,(H,21,24)(H2,22,23,25)/t14-,15-,17-/m0/s1
定義日:2017-10-24
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[4-(2-azanylethylsulfamoyl)phenyl]pentanamide
9TE
9TE
表記:4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
組成式:C17 H18 N2 O4 S
SMILES:COc1cccc(Oc2ccc3N(CN[S](=O)(=O)c3c2)C4CC4)c1
InChi:InChI=1S/C17H18N2O4S/c1-22-13-3-2-4-14(9-13)23-15-7-8-16-17(10-15)24(20,21)18-11-19(16)12-5-6-12/h2-4,7-10,12,18H,5-6,11H2,1H3
定義日:2017-07-10
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
9UM
9UM
表記:3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione
組成式:C10 H11 Br N2 O2
SMILES:C1(=O)C(C)=C(C)N2C(=C(C(=O)N12)C)CBr
InChi:InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3
定義日:2017-06-10
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione
9V8
9V8
表記:[3,5-bis(trifluoromethyl)phenyl]methyl (1~{S},5~{R})-6-[(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
組成式:C23 H19 F6 N5 O3
SMILES:FC(F)(F)c1cc(COC(=O)N2C[CH]3C(CNC(=O)c4ccc5[nH]nnc5c4)[CH]3C2)cc(c1)C(F)(F)F
InChi:InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+
定義日:2017-07-17
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:[3,5-bis(trifluoromethyl)phenyl]methyl (1~{S},5~{R})-6-[(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

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件を2024-07-17に公開中

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