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N0Q
N0Q
表記:5-(dimethylamino)-~{N}-[6-[(2~{R},3~{R},4~{S},5~{R})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-2-yl]hexyl]naphthalene-1-sulfonamide
組成式:C24 H37 N3 O5 S
SMILES:CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCC[CH]3NC[CH](O)[CH](O)[CH]3CO
InChi:InChI=1S/C24H37N3O5S/c1-27(2)21-12-7-10-18-17(21)9-8-13-23(18)33(31,32)26-14-6-4-3-5-11-20-19(16-28)24(30)22(29)15-25-20/h7-10,12-13,19-20,22,24-26,28-30H,3-6,11,14-16H2,1-2H3/t19-,20+,22+,24-/m0/s1
定義日:2019-11-04
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:5-(dimethylamino)-~{N}-[6-[(2~{R},3~{R},4~{S},5~{R})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-2-yl]hexyl]naphthalene-1-sulfonamide
N0T
N0T
表記:(1~{S},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol
組成式:C14 H29 N O4
SMILES:CCCCCCCCN[CH]1[CH](O)[CH](O)[CH](O)[CH]1CO
InChi:InChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-15-11-10(9-16)12(17)14(19)13(11)18/h10-19H,2-9H2,1H3/t10-,11+,12-,13-,14-/m0/s1
定義日:2019-11-04
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:(1~{S},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol
N0W
N0W
表記:5-(dimethylamino)-~{N}-[6-[(2~{S},3~{R},4~{S},5~{R})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-2-yl]hexyl]naphthalene-1-sulfonamide
組成式:C24 H37 N3 O5 S
SMILES:CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCC[CH]3NC[CH](O)[CH](O)[CH]3CO
InChi:InChI=1S/C24H37N3O5S/c1-27(2)21-12-7-10-18-17(21)9-8-13-23(18)33(31,32)26-14-6-4-3-5-11-20-19(16-28)24(30)22(29)15-25-20/h7-10,12-13,19-20,22,24-26,28-30H,3-6,11,14-16H2,1-2H3/t19-,20-,22+,24-/m0/s1
定義日:2019-11-04
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:5-(dimethylamino)-~{N}-[6-[(2~{S},3~{R},4~{S},5~{R})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-2-yl]hexyl]naphthalene-1-sulfonamide
O9Q
O9Q
表記:2-(3-methylphenyl)-5,7-bis(oxidanyl)chromen-4-one
組成式:C16 H12 O4
SMILES:Cc1cccc(c1)C2=CC(=O)c3c(O)cc(O)cc3O2
InChi:InChI=1S/C16H12O4/c1-9-3-2-4-10(5-9)14-8-13(19)16-12(18)6-11(17)7-15(16)20-14/h2-8,17-18H,1H3
定義日:2020-02-24
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:2-(3-methylphenyl)-5,7-bis(oxidanyl)chromen-4-one
O9T
O9T
表記:2-(4-methylphenyl)-5,7-bis(oxidanyl)chromen-4-one
組成式:C16 H12 O4
SMILES:Cc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2
InChi:InChI=1S/C16H12O4/c1-9-2-4-10(5-3-9)14-8-13(19)16-12(18)6-11(17)7-15(16)20-14/h2-8,17-18H,1H3
定義日:2020-02-25
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:2-(4-methylphenyl)-5,7-bis(oxidanyl)chromen-4-one
N1E
N1E
表記:methyl quinoline-6-carboxylate
組成式:C11 H9 N O2
SMILES:COC(=O)c1ccc2ncccc2c1
InChi:InChI=1S/C11H9NO2/c1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h2-7H,1H3
定義日:2019-11-06
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:methyl quinoline-6-carboxylate
O9Z
O9Z
表記:2-(4-fluorophenyl)-5,7-bis(oxidanyl)chromen-4-one
組成式:C15 H9 F O4
SMILES:Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(F)cc3
InChi:InChI=1S/C15H9FO4/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,17-18H
定義日:2020-02-25
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:2-(4-fluorophenyl)-5,7-bis(oxidanyl)chromen-4-one
NVQ
NVQ
表記:~{N}-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide
組成式:C22 H26 Br N5 O4 S
SMILES:CNCCCNC1=C(N(C)[S](=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc3ccc(Br)cc3
InChi:InChI=1S/C22H26BrN5O4S/c1-24-13-6-14-25-20-19(27(2)33(31,32)18-7-4-3-5-8-18)21(29)26-22(30)28(20)15-16-9-11-17(23)12-10-16/h3-5,7-12,24-25H,6,13-15H2,1-2H3,(H,26,29,30)
定義日:2019-12-16
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:~{N}-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide
PKP
PKP
表記:4'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4,5-dihydro[1,1'-biphenyl]-2(3H)-one
組成式:C21 H18 Cl N O3 S
SMILES:C1C(C)(C)CC(=C(C1=O)c2ccc(cc2)Oc3nc4c(s3)cc(cc4)Cl)O
InChi:InChI=1S/C21H18ClNO3S/c1-21(2)10-16(24)19(17(25)11-21)12-3-6-14(7-4-12)26-20-23-15-8-5-13(22)9-18(15)27-20/h3-9,24H,10-11H2,1-2H3
定義日:2019-08-14
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:4'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4,5-dihydro[1,1'-biphenyl]-2(3H)-one
P5T
P5T
表記:Meta-Nidocarborane propyl-sulfonamide
組成式:C5 H8 B9 N O2 S
SMILES:N[S](=O)(=O)CCC[C+]123[B]45[B-]67[C]89[B]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
InChi:InChI=1S/C5H8B9NO2S/c15-18(16,17)3-1-2-5-6-4-7-8(5)12(5)11(5,6)9(4,6)10(4,7)13(7,8,12)14(9,10,11)12/h1-3H2,(H2,15,16,17)
定義日:2020-04-15
最終更新日:2020-08-14
公開日:2020-08-19
M9Z
M9Z
表記:~{N}-[6-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propylamino]-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide
組成式:C24 H28 N8 O4 S
SMILES:CN(C1=C(NCCCn2cc(CN)nn2)N(Cc3ccccc3)C(=O)NC1=O)[S](=O)(=O)c4ccccc4
InChi:InChI=1S/C24H28N8O4S/c1-30(37(35,36)20-11-6-3-7-12-20)21-22(26-13-8-14-31-17-19(15-25)28-29-31)32(24(34)27-23(21)33)16-18-9-4-2-5-10-18/h2-7,9-12,17,26H,8,13-16,25H2,1H3,(H,27,33,34)
定義日:2019-10-10
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:~{N}-[6-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propylamino]-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide
P6Q
P6Q
表記:Meta-Carborane propyl-sulfonamide
組成式:C5 H8 B10 N O2 S
SMILES:N[S](=O)(=O)CCC[C]123B4[B-]15[B+]67B8[B+]9%10B6[C+]57%11B%12[B-]9([B-]2%11%12)[B]348%10
InChi:InChI=1S/C5H8B10NO2S/c16-19(17,18)3-1-2-4-8-11(4)5-6-10(4,5)14(6)13-7(5)12(5,11)9(13)15(4,8,13)14/h1-3H2,(H2,16,17,18)
定義日:2020-04-16
最終更新日:2020-08-14
公開日:2020-08-19
MBK
MBK
表記:~{N}-[6-(4-azanylbutylamino)-1-[(4-bromophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide
組成式:C22 H26 Br N5 O4 S
SMILES:CN(C1=C(NCCCCN)N(Cc2ccc(Br)cc2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
InChi:InChI=1S/C22H26BrN5O4S/c1-27(33(31,32)18-7-3-2-4-8-18)19-20(25-14-6-5-13-24)28(22(30)26-21(19)29)15-16-9-11-17(23)12-10-16/h2-4,7-12,25H,5-6,13-15,24H2,1H3,(H,26,29,30)
定義日:2019-10-10
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:~{N}-[6-(4-azanylbutylamino)-1-[(4-bromophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide
P7H
P7H
表記:Meta-Carborane di-propyl-sulfonamide
組成式:C8 H16 B10 N2 O4 S2
SMILES:N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]47%11[B]%12%13%18[C]%14%16%17%19CCC[S](N)(=O)=O
InChi:InChI=1S/C8H16B10N2O4S2/c19-25(21,22)5-1-3-7-9-8(4-2-6-26(20,23)24)10(7,9)12(7)14(8,10)16(8)13(8,9)11(7,9)15(7,12)17(11,13,16)18(12,14,15)16/h1-6H2,(H2,19,21,22)(H2,20,23,24)
定義日:2020-04-16
最終更新日:2020-08-14
公開日:2020-08-19
P7Z
P7Z
表記:Ortho-Carborane di-propyl-sulfonamide
組成式:C8 H16 B10 N2 O4 S2
SMILES:N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18(CCC[S](N)(=O)=O)[B]47%14%16
InChi:InChI=1S/C8H16B10N2O4S2/c19-25(21,22)5-1-3-7-8(4-2-6-26(20,23)24)9(7)11(7)12(7)10(7,8)14(8)13(8,9)15(9,11)17(11,12)16(10,12,14)18(13,14,15)17/h1-6H2,(H2,19,21,22)(H2,20,23,24)
定義日:2020-04-16
最終更新日:2020-08-14
公開日:2020-08-19
P82
P82
表記:Para-Carborane di-propyl-sulfonamide
組成式:C8 H16 B10 N2 O4 S2
SMILES:N[S](=O)(=O)CCC[C]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[B]%11%12%19[B]%13%14%15[C]%16%17%18%19CCC[S](N)(=O)=O
InChi:InChI=1S/C8H16B10N2O4S2/c19-25(21,22)5-1-3-7-9-10(7)12(7)13(7)11(7,9)15(9)8(4-2-6-26(20,23)24)14(9,10,15)16(8,10,12)18(8,12,13)17(8,11,13)15/h1-6H2,(H2,19,21,22)(H2,20,23,24)
定義日:2020-04-16
最終更新日:2020-08-14
公開日:2020-08-19
P8B
P8B
表記:Para-Carborane propyl-sulfonamide
組成式:C5 H8 B10 N O2 S
SMILES:N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]%13%14%15[B]%16%17%18[B]8%19([B]169[B]2%16%19[B]3%13%17[B]47%11%14)[C]%10%12%15%18
InChi:InChI=1S/C5H8B10NO2S/c16-19(17,18)3-1-2-5-11-6-4-7(6,11)9(4)10(4)8(4,6)12(5,6,11)14(5,8,10)15(5,9,10)13(5,7,9)11/h1-3H2,(H2,16,17,18)
定義日:2020-04-16
最終更新日:2020-08-14
公開日:2020-08-19
MQB
MQB
表記:2-(1-benzofuran-3-yl)ethanoic acid
組成式:C10 H8 O3
SMILES:OC(=O)Cc1coc2ccccc12
InChi:InChI=1S/C10H8O3/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)
定義日:2019-10-21
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:2-(1-benzofuran-3-yl)ethanoic acid
P8Y
P8Y
表記:(2S,3S,4S,5R)-2-{[(4-methylpentyl)sulfonyl]methyl}piperidine-3,4,5-triol
組成式:C12 H25 N O5 S
SMILES:C(CS(CC1NCC(C(C1O)O)O)(=O)=O)CC(C)C
InChi:InChI=1S/C12H25NO5S/c1-8(2)4-3-5-19(17,18)7-9-11(15)12(16)10(14)6-13-9/h8-16H,3-7H2,1-2H3/t9-,10-,11+,12+/m1/s1
定義日:2019-08-06
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:(2S,3S,4S,5R)-2-{[(4-methylpentyl)sulfonyl]methyl}piperidine-3,4,5-triol
POJ
POJ
表記:N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
組成式:C23 H27 F3 N4 O4 S
SMILES:c2(ccc(NC(Nc1ccc(cc1)C(F)(F)F)=O)cc2)S(N4CCCC4CN3CCOCC3)(=O)=O
InChi:InChI=1S/C23H27F3N4O4S/c24-23(25,26)17-3-5-18(6-4-17)27-22(31)28-19-7-9-21(10-8-19)35(32,33)30-11-1-2-20(30)16-29-12-14-34-15-13-29/h3-10,20H,1-2,11-16H2,(H2,27,28,31)/t20-/m0/s1
定義日:2019-08-16
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
P9V
P9V
表記:(2R,3S,4S,5R)-2-[2-(methylsulfanyl)ethyl]piperidine-3,4,5-triol
組成式:C8 H17 N O3 S
SMILES:CSCCC1NCC(C(C1O)O)O
InChi:InChI=1S/C8H17NO3S/c1-13-3-2-5-7(11)8(12)6(10)4-9-5/h5-12H,2-4H2,1H3/t5-,6-,7+,8+/m1/s1
定義日:2019-08-06
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:(2R,3S,4S,5R)-2-[2-(methylsulfanyl)ethyl]piperidine-3,4,5-triol
MUK
MUK
表記:4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine
組成式:C12 H13 N3
SMILES:Cc1cc(C)nc(Nc2ccccc2)n1
InChi:InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
定義日:2019-10-24
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine
MJW
MJW
表記:2-phenylmethoxyaniline
組成式:C13 H13 N O
SMILES:Nc1ccccc1OCc2ccccc2
InChi:InChI=1S/C13H13NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10,14H2
定義日:2019-10-16
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:2-phenylmethoxyaniline
BV6
BV6
表記:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)-3,5-bis(oxidanyl)oxan-4-yl]sulfanyl-oxane-3,4,5-triol
組成式:C18 H25 N O12 S
SMILES:OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]1O
InChi:InChI=1S/C18H25NO12S/c20-5-9-11(22)13(24)14(25)18(31-9)32-16-12(23)10(6-21)30-17(15(16)26)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10+,11-,12+,13+,14-,15+,16+,17-,18+/m1/s1
定義日:2019-03-10
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)-3,5-bis(oxidanyl)oxan-4-yl]sulfanyl-oxane-3,4,5-triol
CJA
CJA
表記:3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
組成式:C17 H20 N2 O S3
SMILES:c3c2c(c1c(SC)scc1CC2)nc(SCC(C(C)(C)C)=O)n3
InChi:InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3
定義日:2017-09-26
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one

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