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94N
94N
表記:2,6-bis(bromanyl)phenol
組成式:C6 H4 Br2 O
SMILES:Oc1c(Br)cccc1Br
InChi:InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
定義日:2016-10-31
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:2,6-bis(bromanyl)phenol
9EY
9EY
表記:methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
組成式:C27 H26 Cl N9 O4
SMILES:[C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)=O)c4cc(Cl)ccc4n5nnnc5
InChi:InChI=1S/C27H26ClN9O4/c1-41-27(40)31-18-8-9-19-21(13-18)33-24(38)5-3-2-4-20(26-29-14-22(19)34-26)32-25(39)11-6-16-12-17(28)7-10-23(16)37-15-30-35-36-37/h6-15,20H,2-5H2,1H3,(H,29,34)(H,31,40)(H,32,39)(H,33,38)/b11-6+/t20-/m0/s1
定義日:2017-05-04
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
9F1
9F1
表記:methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
組成式:C27 H26 Cl F2 N5 O4
SMILES:n2c3c1ccc(NC(OC)=O)cc1NC(CC(C)C=CCC(c2nc3Cl)NC(c4c(F)cc(cc4F)C)=O)=O
InChi:InChI=1S/C27H26ClF2N5O4/c1-13-5-4-6-19(33-26(37)22-17(29)9-14(2)10-18(22)30)25-34-23(24(28)35-25)16-8-7-15(31-27(38)39-3)12-20(16)32-21(36)11-13/h4-5,7-10,12-13,19H,6,11H2,1-3H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/b5-4+/t13-,19-/m0/s1
定義日:2017-05-04
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
9F7
9F7
表記:methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
組成式:C29 H30 Cl N9 O4
SMILES:c1c(cc2c(c1)c5cnc(C(CCCC(C(N2)=O)CC)NC(=O)[C@H]=[C@H]c3cc(ccc3n4nnnc4)Cl)n5)NC(OC)=O
InChi:InChI=1S/C29H30ClN9O4/c1-3-17-5-4-6-22(34-26(40)12-7-18-13-19(30)8-11-25(18)39-16-32-37-38-39)27-31-15-24(35-27)21-10-9-20(33-29(42)43-2)14-23(21)36-28(17)41/h7-17,22H,3-6H2,1-2H3,(H,31,35)(H,33,42)(H,34,40)(H,36,41)/b12-7+/t17-,22+/m1/s1
定義日:2017-05-04
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
9FA
9FA
表記:methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
組成式:C29 H28 Cl N9 O4
SMILES:[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(C)C=CC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5
InChi:InChI=1S/C29H28ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h3-4,6-11,13-17,22H,5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b4-3+,11-6+/t17-,22-/m0/s1
定義日:2017-05-04
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
9FD
9FD
表記:methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
組成式:C29 H30 Cl N9 O4
SMILES:[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(CCC2)C)=O)cn3)c4cc(Cl)ccc4n5nnnc5
InChi:InChI=1S/C29H30ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h6-11,13-17,22H,3-5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b11-6+/t17-,22-/m0/s1
定義日:2017-05-04
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
9HG
9HG
表記:N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
組成式:C22 H33 N5 O2
SMILES:c13cc(c(cc1c(NC2CCN(C)CC2)nc(n3)N(C)C4CCCC4)OC)OC
InChi:InChI=1S/C22H33N5O2/c1-26-11-9-15(10-12-26)23-21-17-13-19(28-3)20(29-4)14-18(17)24-22(25-21)27(2)16-7-5-6-8-16/h13-16H,5-12H2,1-4H3,(H,23,24,25)
定義日:2017-05-12
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
9HJ
9HJ
表記:6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine
組成式:C20 H31 N5 O2
SMILES:c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(C)CC3)N(C)CCC
InChi:InChI=1S/C20H31N5O2/c1-6-9-25(3)20-22-16-13-18(27-5)17(26-4)12-15(16)19(23-20)21-14-7-10-24(2)11-8-14/h12-14H,6-11H2,1-5H3,(H,21,22,23)
定義日:2017-05-12
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine
9JN
9JN
表記:~{N}-[(1~{S})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
組成式:C20 H18 N4 O S
SMILES:NC[CH](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4
InChi:InChI=1S/C20H18N4OS/c21-10-17(13-5-2-1-3-6-13)24-20(25)18-9-14(12-26-18)16-11-23-19-15(16)7-4-8-22-19/h1-9,11-12,17H,10,21H2,(H,22,23)(H,24,25)/t17-/m1/s1
定義日:2017-05-25
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:~{N}-[(1~{S})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
L97
L97
表記:2-chloranylpyridin-3-amine
組成式:C5 H5 Cl N2
SMILES:Nc1cccnc1Cl
InChi:InChI=1S/C5H5ClN2/c6-5-4(7)2-1-3-8-5/h1-3H,7H2
定義日:2017-04-13
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:2-chloranylpyridin-3-amine
L99
L99
表記:3,4-bis(azanyl)benzohydrazide
組成式:C7 H10 N4 O
SMILES:NNC(=O)c1ccc(N)c(N)c1
InChi:InChI=1S/C7H10N4O/c8-5-2-1-4(3-6(5)9)7(12)11-10/h1-3H,8-10H2,(H,11,12)
定義日:2017-04-13
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:3,4-bis(azanyl)benzohydrazide
DUB
DUB
表記:2,6-dichlorophenol
組成式:C6 H4 Cl2 O
SMILES:Oc1c(Cl)cccc1Cl
InChi:InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
定義日:2016-11-03
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:2,6-bis(chloranyl)phenol
NRF
NRF
表記:Norflurazon
組成式:C12 H9 Cl F3 N3 O
SMILES:CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F
InChi:InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3
定義日:2016-12-14
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:4-chloranyl-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
JIF
JIF
表記:3,4,5-tris(fluoranyl)phenol
組成式:C6 H3 F3 O
SMILES:Oc1cc(F)c(F)c(F)c1
InChi:InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
定義日:2016-10-31
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:3,4,5-tris(fluoranyl)phenol
6VJ
6VJ
表記:Phenyl-trisulfonatocalix[4]arene
組成式:C34 H28 O13 S3
SMILES:Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)c6ccccc6)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
InChi:InChI=1S/C34H28O13S3/c35-31-20-6-19(18-4-2-1-3-5-18)7-21(31)9-23-13-29(49(42,43)44)15-25(33(23)37)11-27-17-30(50(45,46)47)16-26(34(27)38)10-24-14-28(48(39,40)41)12-22(8-20)32(24)36/h1-7,12-17,35-38H,8-11H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)
定義日:2016-07-05
最終更新日:2017-07-07
公開日:2017-07-12
6VV
6VV
表記:(1~{R},2~{R})-cyclopentane-1,2-diol
組成式:C5 H10 O2
SMILES:O[CH]1CCC[CH]1O
InChi:InChI=1S/C5H10O2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2/t4-,5-/m1/s1
定義日:2016-07-08
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:(1~{R},2~{R})-cyclopentane-1,2-diol
Q5F
Q5F
表記:N-[2-(4-chloro-2-methylphenoxy)ethyl]thiophene-2-carboxamide
組成式:C14 H14 Cl N O2 S
SMILES:C(COc1c(C)cc(cc1)Cl)NC(c2sccc2)=O
InChi:InChI=1S/C14H14ClNO2S/c1-10-9-11(15)4-5-12(10)18-7-6-16-14(17)13-3-2-8-19-13/h2-5,8-9H,6-7H2,1H3,(H,16,17)
定義日:2017-04-26
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:N-[2-(4-chloro-2-methylphenoxy)ethyl]thiophene-2-carboxamide
Q6F
Q6F
表記:N-[(2,4-dichlorophenyl)methyl]-4-[(methylsulfonyl)amino]benzamide
組成式:C15 H14 Cl2 N2 O3 S
SMILES:c1(ccc(cc1)NS(C)(=O)=O)C(NCc2c(cc(cc2)Cl)Cl)=O
InChi:InChI=1S/C15H14Cl2N2O3S/c1-23(21,22)19-13-6-3-10(4-7-13)15(20)18-9-11-2-5-12(16)8-14(11)17/h2-8,19H,9H2,1H3,(H,18,20)
定義日:2017-04-26
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:N-[(2,4-dichlorophenyl)methyl]-4-[(methylsulfonyl)amino]benzamide
8D3
8D3
表記:(6aR,10aR)-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
組成式:C25 H37 Br O2
SMILES:CC1=CC[CH]2[CH](C1)c3c(O)cc(cc3OC2(C)C)C(C)(C)CCCCCCBr
InChi:InChI=1S/C25H37BrO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-14H2,1-5H3/t19-,20-/m1/s1
定義日:2017-06-12
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:(6~{a}~{R},10~{a}~{R})-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol
8OA
8OA
表記:(R)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide
組成式:C25 H28 N4 O4 S
SMILES:O=C(NC)C(NC(c1oc(cc1)c2ccc(cc2)CSC3=NC4=C(C(N3)=O)CCC4)=O)C(C)C
InChi:InChI=1S/C25H28N4O4S/c1-14(2)21(24(32)26-3)28-23(31)20-12-11-19(33-20)16-9-7-15(8-10-16)13-34-25-27-18-6-4-5-17(18)22(30)29-25/h7-12,14,21H,4-6,13H2,1-3H3,(H,26,32)(H,28,31)(H,27,29,30)/t21-/m1/s1
定義日:2017-02-22
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:N-methyl-N~2~-[5-(4-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}phenyl)furan-2-carbonyl]-D-valinamide
8OJ
8OJ
表記:(S)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide
組成式:C25 H28 N4 O4 S
SMILES:CNC(C(C(C)C)NC(=O)c1oc(cc1)c4ccc(CSC3=NC=2CCCC=2C(N3)=O)cc4)=O
InChi:InChI=1S/C25H28N4O4S/c1-14(2)21(24(32)26-3)28-23(31)20-12-11-19(33-20)16-9-7-15(8-10-16)13-34-25-27-18-6-4-5-17(18)22(30)29-25/h7-12,14,21H,4-6,13H2,1-3H3,(H,26,32)(H,28,31)(H,27,29,30)/t21-/m0/s1
定義日:2017-02-22
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:N-methyl-N~2~-[5-(4-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}phenyl)furan-2-carbonyl]-L-valinamide
8OM
8OM
表記:(S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid
組成式:C25 H27 N3 O5 S2
SMILES:c4c(c3ccc(CSC=1NC(C2=C(N=1)CCC2)=O)cc3)ccc(c4)S(NC(C(=O)O)C(C)C)(=O)=O
InChi:InChI=1S/C25H27N3O5S2/c1-15(2)22(24(30)31)28-35(32,33)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-34-25-26-21-5-3-4-20(21)23(29)27-25/h6-13,15,22,28H,3-5,14H2,1-2H3,(H,30,31)(H,26,27,29)/t22-/m0/s1
定義日:2017-02-22
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:N-[(4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-yl)sulfonyl]-L-valine
OBL
OBL
表記:5-Methoxybenzimidazolyl-norcobamide
組成式:C60 H85 Co N13 O15 P
SMILES:COc1ccc2n(cnc2c1)[CH]3O[CH](CO)[CH](O[P](O)(=O)OCCNC(=O)CC[C]4(C)[CH](CC(N)=O)[CH]5[N+]6=C4C(=C7[CH](CCC(N)=O)C(C)(C)C8=[N+]7[Co]69[N]%10C(=C(C)C%11=[N+]9C(=C8)[CH](CCC(N)=O)[C]%11(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]5%10C)C)[CH]3O
InChi:InChI=1S/C60H86N13O15P.Co/c1-29-48-33(12-16-42(62)76)56(3,4)40(70-48)24-36-32(11-15-41(61)75)58(6,25-45(65)79)53(69-36)30(2)49-34(13-17-43(63)77)59(7,26-46(66)80)60(8,72-49)54-35(23-44(64)78)57(5,52(29)71-54)19-18-47(81)67-20-21-86-89(83,84)88-51-39(27-74)87-55(50(51)82)73-28-68-37-22-31(85-9)10-14-38(37)73
定義日:2016-11-07
最終更新日:2017-07-07
公開日:2017-07-12
4GI
4GI
表記:3-(pyridin-3-yl)propyl (2S)-1-[(3-nitrophenyl)sulfonyl]piperidine-2-carboxylate
組成式:C20 H23 N3 O6 S
SMILES:c3cc(S(N1C(CCCC1)C(=O)OCCCc2cccnc2)(=O)=O)cc(c3)[N+]([O-])=O
InChi:InChI=1S/C20H23N3O6S/c24-20(29-13-5-7-16-6-4-11-21-15-16)19-10-1-2-12-22(19)30(27,28)18-9-3-8-17(14-18)23(25)26/h3-4,6,8-9,11,14-15,19H,1-2,5,7,10,12-13H2/t19-/m0/s1
定義日:2012-08-17
最終更新日:2017-07-05
公開日:2012-08-31
識別子（ID）:3-(pyridin-3-yl)propyl (2S)-1-[(3-nitrophenyl)sulfonyl]piperidine-2-carboxylate
9KV
9KV
表記:(2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-benzimidazol-1-yl]acetamide
組成式:C31 H35 N3 O S
SMILES:n3c6c(n(C(C(=O)NC1CCCCC1)C2CCCCC2)c3c5ccc(c4ccccc4)s5)cccc6
InChi:InChI=1S/C31H35N3OS/c35-31(32-24-16-8-3-9-17-24)29(23-14-6-2-7-15-23)34-26-19-11-10-18-25(26)33-30(34)28-21-20-27(36-28)22-12-4-1-5-13-22/h1,4-5,10-13,18-21,23-24,29H,2-3,6-9,14-17H2,(H,32,35)/t29-/m0/s1
定義日:2017-05-19
最終更新日:2017-06-30
公開日:2017-07-05
識別子（ID）:(2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-benzimidazol-1-yl]acetamide

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件を2024-08-21に公開中

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