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PQT
PQT
表記:(3~{R})-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
組成式:C11 H12 Cl N O2
SMILES:OC(=O)[CH]1CCN(C1)c2ccccc2Cl
InChi:InChI=1S/C11H12ClNO2/c12-9-3-1-2-4-10(9)13-6-5-8(7-13)11(14)15/h1-4,8H,5-7H2,(H,14,15)/t8-/m1/s1
定義日:2020-04-27
最終更新日:2020-05-08
公開日:2020-05-13
識別子（ID）:(3~{R})-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
QMD
QMD
表記:2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxyprop-2-enoic acid
組成式:C19 H20 N3 O12 P
SMILES:C(C(O)C(CN2C=3C(=Cc1ccc(O)cc12)C(=O)NC(N=3)=O)O)(O)COP(O)(=O)OC(=C)C(O)=O
InChi:InChI=1S/C19H20N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,13-15,23-26H,1,6-7H2,(H,28,29)(H,31,32)(H,21,27,30)/t13-,14+,15-/m0/s1
定義日:2019-11-20
最終更新日:2020-05-08
公開日:2020-05-13
識別子（ID）:5-O-[(S)-[(1-carboxyethenyl)oxy](hydroxy)phosphoryl]-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol
PUE
PUE
表記:(3~{R})-1-phenylpyrrolidine-3-carboxylic acid
組成式:C11 H13 N O2
SMILES:OC(=O)[CH]1CCN(C1)c2ccccc2
InChi:InChI=1S/C11H13NO2/c13-11(14)9-6-7-12(8-9)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,14)/t9-/m1/s1
定義日:2020-04-27
最終更新日:2020-05-08
公開日:2020-05-13
識別子（ID）:(3~{R})-1-phenylpyrrolidine-3-carboxylic acid
7MM
7MM
表記:methyl [(1S,2R)-2-{(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-({1-[4-({1-[4-(piperidin-1-yl)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl]ethyl}cyclopentyl]carbamate
組成式:C45 H65 F N6 O5 S
SMILES:C8C(C(c1cccc(c1)F)(CN2CCC2)C3CCN(CC3)CC4CN(C4)c5ccc(cc5)S(C6CN(C6)C(CCCN7CCCCC7)=O)(=O)=O)C(CC8)NC(=O)OC
InChi:InChI=1S/C45H65FN6O5S/c1-57-44(54)47-42-12-6-11-41(42)45(33-50-23-8-24-50,36-9-5-10-37(46)27-36)35-18-25-49(26-19-35)28-34-29-51(30-34)38-14-16-39(17-15-38)58(55,56)40-31-52(32-40)43(53)13-7-22-48-20-3-2-4-21-48/h5,9-10,14-17,27,34-35,40-42H,2-4,6-8,11-13,18-26,28-33H2,1H3,(H,47,54)/t41-,42-,45-/m0/s1
定義日:2018-10-02
最終更新日:2020-05-08
公開日:2020-05-13
識別子（ID）:methyl [(1S,2R)-2-{(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-({1-[4-({1-[4-(piperidin-1-yl)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl]ethyl}cyclopentyl]carbamate
CN0
CN0
表記:(2~{S},3~{R},4~{R},5~{S})-3,4,5-tris(oxidanyl)piperidine-2-carboxylic acid
組成式:C6 H11 N O5
SMILES:O[CH]1CN[CH]([CH](O)[CH]1O)C(O)=O
InChi:InChI=1S/C6H11NO5/c8-2-1-7-3(6(11)12)5(10)4(2)9/h2-5,7-10H,1H2,(H,11,12)/t2-,3-,4+,5+/m0/s1
定義日:2019-05-09
最終更新日:2020-05-08
公開日:2020-05-13
識別子（ID）:(2~{S},3~{R},4~{R},5~{S})-3,4,5-tris(oxidanyl)piperidine-2-carboxylic acid
CW6
CW6
表記:2-fluoranyl-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
組成式:C15 H15 F O2
SMILES:CC(C)(c1ccc(O)cc1)c2ccc(O)c(F)c2
InChi:InChI=1S/C15H15FO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3
定義日:2019-05-22
最終更新日:2020-05-08
公開日:2020-05-13
識別子（ID）:2-fluoranyl-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
DLX
DLX
表記:2-[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},23~{R})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione
組成式:C45 H66 O2
SMILES:CC(C)CCC[CH](C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)c2ccccc2C1=O
InChi:InChI=1S/C45H66O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,21,23,25,27,29-31,33-35H,11-20,22,24,26,28,32H2,1-8H3/b36-21-,37-23-,38-25-,39-27+,40-31+/t35-/m1/s1
定義日:2019-08-15
最終更新日:2020-05-08
公開日:2020-05-13
識別子（ID）:2-[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},23~{R})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione
AF7
AF7
表記:(3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid
組成式:C32 H48 O5
SMILES:C45C(C3C(C=C2C1C(C)C(CCC1(C)CCC2(C)C3(C)CC4)C)=O)(C)CCC(C5(C)C(O)=O)OC(=O)C
InChi:InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1
定義日:2017-07-14
最終更新日:2020-05-08
公開日:2020-05-13
識別子（ID）:(3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid
EW0
EW0
表記:7-chloranyl-4-[(3-methoxyphenyl)amino]-N-(4-methoxyphenyl)sulfonyl-1-methyl-indole-2-carboxamide
組成式:C24 H22 Cl N3 O5 S
SMILES:COc1ccc(cc1)[S](=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccc(Cl)c3n2C
InChi:InChI=1S/C24H22ClN3O5S/c1-28-22(24(29)27-34(30,31)18-9-7-16(32-2)8-10-18)14-19-21(12-11-20(25)23(19)28)26-15-5-4-6-17(13-15)33-3/h4-14,26H,1-3H3,(H,27,29)
定義日:2020-02-07
最終更新日:2020-05-08
公開日:2020-05-13
識別子（ID）:7-chloranyl-4-[(3-methoxyphenyl)amino]-~{N}-(4-methoxyphenyl)sulfonyl-1-methyl-indole-2-carboxamide
23T
23T
表記:2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
組成式:C10 H17 N2 O13 P3
SMILES:CC1=CN([CH]2CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
InChi:InChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
定義日:2006-07-11
最終更新日:2020-05-02
識別子（ID）:(hydroxy-phosphonooxy-phosphoryl) [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
QR1
QR1
表記:{3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)
組成式:C11 H24 B N2 O5
SMILES:O=C(O)C2(CC1C[NH2+]CC1C2CCC[B-](O)(O)O)[NH3+]
InChi:InChI=1S/C11H22BN2O5/c13-11(10(15)16)4-7-5-14-6-8(7)9(11)2-1-3-12(17,18)19/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9-,11-/m0/s1
定義日:2019-12-10
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:{3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)
QR4
QR4
表記:{3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)
組成式:C11 H24 B N2 O5
SMILES:O=C(C1(C2C(CC1CCC[B-](O)(O)O)[NH2+]CC2)[NH3+])O
InChi:InChI=1S/C11H22BN2O5/c13-11(10(15)16)7(2-1-4-12(17,18)19)6-9-8(11)3-5-14-9/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9+,11+/m0/s1
定義日:2019-12-10
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:{3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)
QRA
QRA
表記:3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:C12 H24 B N2 O5
SMILES:N1CCCC12CC(C(C(O)=O)(C2)N)CCC[B-](O)(O)O
InChi:InChI=1S/C12H24BN2O5/c14-12(10(16)17)8-11(4-2-6-15-11)7-9(12)3-1-5-13(18,19)20/h9,15,18-20H,1-8,14H2,(H,16,17)/q-1/t9-,11-,12-/m0/s1
定義日:2019-12-11
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:{3-[(5S,7S,8S)-8-amino-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl}(trihydroxy)borate(1-)
QRJ
QRJ
表記:{3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)
組成式:C12 H26 B N2 O5
SMILES:OC(C2(CC1(C[NH2+]CC1)CC2CCC[B-](O)(O)O)[NH3+])=O
InChi:InChI=1S/C12H24BN2O5/c14-12(10(16)17)7-11(3-5-15-8-11)6-9(12)2-1-4-13(18,19)20/h9,15,18-20H,1-8,14H2,(H,16,17)/q-1/p+2/t9-,11-,12-/m0/s1
定義日:2019-12-11
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:{3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)
L2J
L2J
表記:N-[(1R,2R,3S)-2-hydroxy-3-(10H-phenoxazin-10-yl)cyclohexyl]-4-(trifluoromethoxy)benzene-1-sulfonamide
組成式:C25 H23 F3 N2 O5 S
SMILES:c3cc2N(c1ccccc1Oc2cc3)C4CCCC(C4O)NS(c5ccc(cc5)OC(F)(F)F)(=O)=O
InChi:InChI=1S/C25H23F3N2O5S/c26-25(27,28)35-16-12-14-17(15-13-16)36(32,33)29-18-6-5-9-21(24(18)31)30-19-7-1-3-10-22(19)34-23-11-4-2-8-20(23)30/h1-4,7-8,10-15,18,21,24,29,31H,5-6,9H2/t18-,21+,24+/m1/s1
定義日:2019-01-31
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:N-[(1R,2R,3S)-2-hydroxy-3-(10H-phenoxazin-10-yl)cyclohexyl]-4-(trifluoromethoxy)benzene-1-sulfonamide
JTQ
JTQ
表記:5-[6,7-bis(chloranyl)-1-methyl-indol-3-yl]pyrimidin-4-amine
組成式:C13 H10 Cl2 N4
SMILES:Cn1cc(c2ccc(Cl)c(Cl)c12)c3cncnc3N
InChi:InChI=1S/C13H10Cl2N4/c1-19-5-9(8-4-17-6-18-13(8)16)7-2-3-10(14)11(15)12(7)19/h2-6H,1H3,(H2,16,17,18)
定義日:2019-03-27
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:5-[6,7-bis(chloranyl)-1-methyl-indol-3-yl]pyrimidin-4-amine
JU8
JU8
表記:5-(1-methylindol-3-yl)pyrimidin-4-amine
組成式:C13 H12 N4
SMILES:Cn1cc(c2cncnc2N)c3ccccc13
InChi:InChI=1S/C13H12N4/c1-17-7-11(9-4-2-3-5-12(9)17)10-6-15-8-16-13(10)14/h2-8H,1H3,(H2,14,15,16)
定義日:2019-03-28
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:5-(1-methylindol-3-yl)pyrimidin-4-amine
QT4
QT4
表記:~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide
組成式:C14 H17 B F2 N3 O
SMILES:CC(=O)NCc1ccc2Cc3n(c(C)cc3C)[B](F)(F)n12
InChi:InChI=1S/C14H17BF2N3O/c1-9-6-10(2)19-14(9)7-12-4-5-13(8-18-11(3)21)20(12)15(19,16)17/h4-6H,7-8H2,1-3H3,(H,18,21)
定義日:2019-12-17
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide
JWE
JWE
表記:5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine
組成式:C13 H8 Br F N4
SMILES:Nc1ncc(Br)c2ccc(nc12)c3ccnc(F)c3
InChi:InChI=1S/C13H8BrFN4/c14-9-6-18-13(16)12-8(9)1-2-10(19-12)7-3-4-17-11(15)5-7/h1-6H,(H2,16,18)
定義日:2019-04-05
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine
QVY
QVY
表記:1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol
組成式:C15 H16 N2 O2
SMILES:c23C(C1C(COCC1)O)n4c(c2cccc3)cnc4
InChi:InChI=1S/C15H16N2O2/c18-14-8-19-6-5-12(14)15-11-4-2-1-3-10(11)13-7-16-9-17(13)15/h1-4,7,9,12,14-15,18H,5-6,8H2/t12-,14-,15-/m1/s1
定義日:2020-01-02
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol
N7A
N7A
表記:4-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
組成式:C11 H17 N3 O4 S
SMILES:c1cc(S(=O)(=O)N)ccc1NC(=O)NCCCCO
InChi:InChI=1S/C11H17N3O4S/c12-19(17,18)10-5-3-9(4-6-10)14-11(16)13-7-1-2-8-15/h3-6,15H,1-2,7-8H2,(H2,12,17,18)(H2,13,14,16)
定義日:2019-05-06
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:4-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
N7D
N7D
表記:3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
組成式:C11 H17 N3 O4 S
SMILES:OCCCCNC(Nc1cc(ccc1)S(=O)(=O)N)=O
InChi:InChI=1S/C11H17N3O4S/c12-19(17,18)10-5-3-4-9(8-10)14-11(16)13-6-1-2-7-15/h3-5,8,15H,1-2,6-7H2,(H2,12,17,18)(H2,13,14,16)
定義日:2019-05-06
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
N7J
N7J
表記:(2Z)-2-(hydroxyimino)-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
組成式:C7 H7 N3 O4 S
SMILES:c1c(ccc2c1N/C(O2)=N/O)S(=O)(=O)N
InChi:InChI=1S/C7H7N3O4S/c8-15(12,13)4-1-2-6-5(3-4)9-7(10-11)14-6/h1-3,11H,(H,9,10)(H2,8,12,13)
定義日:2019-05-06
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:(2Z)-2-(hydroxyimino)-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
N7M
N7M
表記:4-{[(2-hydroxyethyl)carbamoyl]amino}benzene-1-sulfonamide
組成式:C9 H13 N3 O4 S
SMILES:c1cc(S(=O)(=O)N)ccc1NC(=O)NCCO
InChi:InChI=1S/C9H13N3O4S/c10-17(15,16)8-3-1-7(2-4-8)12-9(14)11-5-6-13/h1-4,13H,5-6H2,(H2,10,15,16)(H2,11,12,14)
定義日:2019-05-06
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:4-{[(2-hydroxyethyl)carbamoyl]amino}benzene-1-sulfonamide
N7S
N7S
表記:4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
組成式:C11 H17 N3 O5 S
SMILES:c1cc(cc(c1O)NC(NCCCCO)=O)S(N)(=O)=O
InChi:InChI=1S/C11H17N3O5S/c12-20(18,19)8-3-4-10(16)9(7-8)14-11(17)13-5-1-2-6-15/h3-4,7,15-16H,1-2,5-6H2,(H2,12,18,19)(H2,13,14,17)
定義日:2019-05-06
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide

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