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UM3
UM3
Name:2'-DEOXYURIDINE 3'-MONOPHOSPHATE
Formula:C9 H13 N2 O8 P
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(OP(=O)(O)O)C2)CO
InChi:InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:2'-deoxy-3'-uridylic acid
U8U
U8U
Name:5-METHYLAMINOMETHYL-2-THIOURIDINE-5'-MONOPHOSPHATE
Formula:C11 H18 N3 O8 P S
SMILES:O=C1NC(=S)N(C=C1CNC)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C11H18N3O8PS/c1-12-2-5-3-14(11(24)13-9(5)17)10-8(16)7(15)6(22-10)4-21-23(18,19)20/h3,6-8,10,12,15-16H,2,4H2,1H3,(H,13,17,24)(H2,18,19,20)/t6-,7-,8-,10-/m1/s1
Definition date:2000-05-16
Last modified:2011-06-04
Identifier:5-[(methylamino)methyl]-1-(5-O-phosphono-beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
UMA
UMA
Name:URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE
Formula:C23 H36 N4 O20 P2
SMILES:O=P(OC1OC(C(O)C(OC(C(=O)NC(C(=O)O)C)C)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
InChi:InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoic acid (non-preferred name)
WV7
WV7
Name:2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
Formula:C11 H10 F3 N O2
SMILES:FC(F)(F)C(=O)N2Cc1c(cc(O)cc1)CC2
InChi:InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
Definition date:2010-10-05
Last modified:2011-06-04
Identifier:2,2,2-trifluoro-1-(6-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
XAE
XAE
Name:3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE
Formula:C14 H16 N5 O6 P
SMILES:O=P(O)(O)OCC4OC(n3cnc2cc1c(ncnc1cc23)N)CC4O
InChi:InChI=1S/C14H16N5O6P/c15-14-7-1-9-10(2-8(7)16-5-17-14)19(6-18-9)13-3-11(20)12(25-13)4-24-26(21,22)23/h1-2,5-6,11-13,20H,3-4H2,(H2,15,16,17)(H2,21,22,23)/t11-,12+,13+/m0/s1
Definition date:2006-09-26
Last modified:2011-06-04
Identifier:3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine
XAL
XAL
Name:[(1S,4R,6R)-6-HYDROXY-4-(ADENIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
Formula:C12 H16 N5 O5 P
SMILES:O=P(O)(O)OCC3C=CC(n1c2ncnc(c2nc1)N)CC3O
InChi:InChI=1S/C12H16N5O5P/c13-11-10-12(15-5-14-11)17(6-16-10)8-2-1-7(9(18)3-8)4-22-23(19,20)21/h1-2,5-9,18H,3-4H2,(H2,13,14,15)(H2,19,20,21)/t7-,8-,9+/m0/s1
Definition date:2006-05-19
Last modified:2011-06-04
Identifier:[(1S,4R,6R)-4-(6-amino-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
ZS4
ZS4
Name:2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole
Formula:C19 H21 F2 N7 O2
SMILES:FC(F)c2nc1ccccc1n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5
InChi:InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
Definition date:2009-11-09
Last modified:2011-06-04
Identifier:2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole
KHA
KHA
Name:1-(4-{[(2-HYDROXYETHYL)AMINO]CARBONYL}BENZYL)-1-METHYLPIPERIDINIUM
Formula:C16 H25 N2 O2
SMILES:O=C(NCCO)c1ccc(cc1)C[N+]2(CCCCC2)C
InChi:InChI=1S/C16H24N2O2/c1-18(10-3-2-4-11-18)13-14-5-7-15(8-6-14)16(20)17-9-12-19/h5-8,19H,2-4,9-13H2,1H3/p+1
Definition date:2004-02-05
Last modified:2011-06-04
Identifier:1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium
J88
J88
Name:(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime
Formula:C23 H17 F N2 O4
SMILES:O=C3C(=NO)/c2c(c1ccccc1)cccc2N3Cc5cc(F)cc4c5OCOC4
InChi:InChI=1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,28H,11-13H2/b25-21-
Definition date:2009-02-16
Last modified:2011-06-04
Identifier:(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime
XAO
XAO
Name:CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE
Formula:C14 H29 N O2
SMILES:OC(CC(C)C)C(O)C(N)CC1CCCCC1
InChi:InChI=1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
XAP
XAP
Name:3-AMINOOXY-1-AMINOPROPANE
Formula:C3 H10 N2 O
SMILES:O(N)CCCN
InChi:InChI=1S/C3H10N2O/c4-2-1-3-6-5/h1-5H2
Definition date:2007-01-25
Last modified:2011-06-04
Identifier:3-(aminooxy)propan-1-amine
TUI
TUI
Name:2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID
Formula:C21 H18 N6 O4 S2
SMILES:O=C(Nc2ncc(Sc1ncccc1)s2)NCc4nc(c3ccc(OCC(=O)O)cc3)cn4
InChi:InChI=1S/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30)
Definition date:2007-08-13
Last modified:2011-06-04
Identifier:(4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxy)acetic acid
XRG
XRG
Name:1-methyl-3-(N-methylcarbamimidoyl)urea
Formula:C4 H10 N4 O
SMILES:O=C(NC)NC(=[N@H])NC
InChi:InChI=1S/C4H10N4O/c1-6-3(5)8-4(9)7-2/h1-2H3,(H4,5,6,7,8,9)
Definition date:2008-03-11
Last modified:2011-06-04
Identifier:1-methyl-3-(N-methylcarbamimidoyl)urea
YPA
YPA
Name:(S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROPIONIC ACID
Formula:C25 H25 N O4
SMILES:O=C(O)C(OCC)Cc4ccc(OCCn3c1ccccc1c2c3cccc2)cc4
InChi:InChI=1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
Definition date:2001-12-27
Last modified:2011-06-04
Identifier:(2S)-3-{4-[2-(9H-carbazol-9-yl)ethoxy]phenyl}-2-ethoxypropanoic acid
XAR
XAR
Name:[(1R,4S,6S)-4-(6-AMINO-9H-PURIN-9-YL)-6-HYDROXYCYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
Formula:C12 H16 N5 O5 P
SMILES:O=P(O)(O)OCC3C=CC(n1c2ncnc(c2nc1)N)CC3O
InChi:InChI=1S/C12H16N5O5P/c13-11-10-12(15-5-14-11)17(6-16-10)8-2-1-7(9(18)3-8)4-22-23(19,20)21/h1-2,5-9,18H,3-4H2,(H2,13,14,15)(H2,19,20,21)/t7-,8-,9+/m1/s1
Definition date:2007-04-18
Last modified:2011-06-04
Identifier:[(1R,4S,6S)-4-(6-amino-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
XAV
XAV
Name:2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol
Formula:C14 H11 F3 N2 O S
SMILES:Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F
InChi:InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
Definition date:2009-12-04
Last modified:2011-06-04
Identifier:2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol
UMS
UMS
Name:2'-METHYLSELENYL-2'-DEOXYURIDINE-5'-PHOSPHATE
Formula:C10 H15 N2 O8 P Se
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2[Se]C)COP(=O)(O)O
InChi:InChI=1S/C10H15N2O8PSe/c1-22-8-7(14)5(4-19-21(16,17)18)20-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1
Definition date:2002-08-15
Last modified:2011-06-04
Identifier:2'-Se-methyl-2'-selenouridine 5'-(dihydrogen phosphate)
TUO
TUO
Name:2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide
Formula:C15 H14 N4 O3 S
SMILES:O=S(=O)(c1cc2c(cc1)nc(c2c3ccccc3)C(=O)NN)N
InChi:InChI=1S/C15H14N4O3S/c16-19-15(20)14-13(9-4-2-1-3-5-9)11-8-10(23(17,21)22)6-7-12(11)18-14/h1-8,18H,16H2,(H,19,20)(H2,17,21,22)
Definition date:2007-11-05
Last modified:2011-06-04
Identifier:2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide
V21
V21
Name:3-methylthiobenzimidazo[1,2-c][1,2,3]thiadiazol-7-sulfonamide
Formula:C9 H8 N4 O2 S3
SMILES:CSC1=[S]=Nn2c3cc(ccc3nc12)[S](N)(=O)=O
InChi:InChI=1S/C9H8N4O2S3/c1-16-9-8-11-6-3-2-5(18(10,14)15)4-7(6)13(8)12-17-9/h2-4H,1H3,(H2,10,14,15)
Definition date:2009-05-29
Last modified:2011-06-04
UMX
UMX
Name:[(1R,3R,4R,5S,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
Formula:C12 H17 N2 O8 P
SMILES:O=P(O)(O)OCC23OC(N1C(=O)NC(=O)C=C1)C(C(C2)C)C3O
InChi:InChI=1S/C12H17N2O8P/c1-6-4-12(5-21-23(18,19)20)9(16)8(6)10(22-12)14-3-2-7(15)13-11(14)17/h2-3,6,8-10,16H,4-5H2,1H3,(H,13,15,17)(H2,18,19,20)/t6-,8+,9-,10+,12+/m0/s1
Definition date:2010-10-11
Last modified:2011-06-04
Identifier:[(1R,3R,4R,5S,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
Y8L
Y8L
Name:3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)-ONE
Formula:C19 H22 N6 O S
SMILES:O=C4SC(c3nc(/N=C2C=CC(N1CCNCC1)=CC2)ncc3)=C(N4C)C
InChi:InChI=1S/C19H22N6OS/c1-13-17(27-19(26)24(13)2)16-7-8-21-18(23-16)22-14-3-5-15(6-4-14)25-11-9-20-10-12-25/h3,5-8,20H,4,9-12H2,1-2H3/b22-14+
Definition date:2010-08-01
Last modified:2011-06-04
Identifier:3,4-dimethyl-5-(2-{[(1Z)-4-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene]amino}pyrimidin-4-yl)-1,3-thiazol-2(3H)-one
ZST
ZST
Name:3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
Formula:C19 H12 F3 N3 O3 S
SMILES:FC(F)(F)c1cc2nc(sc2cc1)CN3N=C(c4ccccc4C3=O)CC(=O)O
InChi:InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid
UN5
UN5
Name:{3(S)-METHYLCARBAMOYL-2-[3-(3-SULFOAMINO-PHENYL)-PROPIONYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-7-YL}-SULFAMIC ACID
Formula:C20 H24 N4 O8 S2
SMILES:O=S(=O)(O)Nc1cccc(c1)CCC(=O)N3C(C(=O)NC)Cc2c(cc(cc2)NS(=O)(=O)O)C3
InChi:InChI=1S/C20H24N4O8S2/c1-21-20(26)18-11-14-6-7-17(23-34(30,31)32)10-15(14)12-24(18)19(25)8-5-13-3-2-4-16(9-13)22-33(27,28)29/h2-4,6-7,9-10,18,22-23H,5,8,11-12H2,1H3,(H,21,26)(H,27,28,29)(H,30,31,32)/t18-/m0/s1
Definition date:2005-12-01
Last modified:2011-06-04
Identifier:(3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}phenyl)sulfamic acid
WW8
WW8
Name:N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine
Formula:C35 H38 Cl2 N6 O
SMILES:CN(C)CCCN(C)[CH]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc4c6ccccc6
InChi:InChI=1S/C35H38Cl2N6O/c1-40(2)17-7-18-41(3)28-16-19-42(22-28)35(44)33-31(29-15-14-27(37)20-30(29)39-33)34-32(25-8-5-4-6-9-25)38-23-43(34)21-24-10-12-26(36)13-11-24/h4-6,8-15,20,23,28,39H,7,16-19,21-22H2,1-3H3/t28-/m0/s1
Definition date:2010-01-25
Last modified:2011-06-04
Identifier:[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenyl-imidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone
UN6
UN6
Name:(3-{[3-(3-SULFOAMINO-PHENYL)-PROPIONYLAMINO]-METHYL}-PHENYL)-SULFAMIC ACID
Formula:C16 H19 N3 O7 S2
SMILES:O=S(=O)(O)Nc1cc(ccc1)CNC(=O)CCc2cccc(NS(=O)(=O)O)c2
InChi:InChI=1S/C16H19N3O7S2/c20-16(8-7-12-3-1-5-14(9-12)18-27(21,22)23)17-11-13-4-2-6-15(10-13)19-28(24,25)26/h1-6,9-10,18-19H,7-8,11H2,(H,17,20)(H,21,22,23)(H,24,25,26)
Definition date:2005-12-02
Last modified:2011-06-04
Identifier:[3-(3-oxo-3-{[3-(sulfoamino)benzyl]amino}propyl)phenyl]sulfamic acid

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數據於2024-09-11公開中

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