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JBT
JBT
Name:GDP-N-acetylperosamine-coenzyme A
Formula:C39 H64 N13 O30 P5 S
SMILES:O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(NC5C(OC(OP(=O)(OP(=O)(OCC4OC(n2c3N=C(N)NC(=O)c3nc2)C(O)C4O)O)O)C(O)C5O)C)C)n6c7ncnc(N)c7nc6
InChi:InChI=1S/C39H64N13O30P5S/c1-15-20(24(55)26(57)37(76-15)80-87(71,72)82-85(67,68)73-9-17-23(54)25(56)35(77-17)52-14-47-22-32(52)49-38(41)50-33(22)60)48-16(2)88-8-7-42-19(53)5-6-43-34(61)29(59)39(3,4)11-75-86(69,70)81-84(65,66)74-10-18-28(79-83(62,63)64)27(58)36(78-18)51-13-46-21-30(40)44-12-45-31(21)51/h12-18,20,23-29,35-37,48,54-59H,5-11H2,1-4H3,(H,42,53)(H,43,61)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,40,44,45)(H2,62,63,64)(H3,41,49,50,60)/t15-,16+,17-,18-,20-,23-,24+,25-,26+,27-,28-,29+,35-,36-,37-/m1/s1
Definition date:2012-03-23
Last modified:2012-03-30
Identifier:(3R)-4-({3-[(2-{[(1S)-1-{[(2R,3S,4S,5S,6R)-6-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-4,5-dihydroxy-2-methyltetrahydro-2H-pyran-3-yl]amino}ethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
CQ0
CQ0
Name:3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide
Formula:C21 H24 N4 O
SMILES:O=C(NC1CC1)c4cc(c3ccn2c(nnc2C(C)(C)C)c3)c(cc4)C
InChi:InChI=1S/C21H24N4O/c1-13-5-6-15(19(26)22-16-7-8-16)11-17(13)14-9-10-25-18(12-14)23-24-20(25)21(2,3)4/h5-6,9-12,16H,7-8H2,1-4H3,(H,22,26)
Definition date:2011-05-23
Last modified:2012-03-30
Identifier:3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide
RC2
RC2
Name:N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl}glycinamide
Formula:C17 H19 N7 O2 S
SMILES:O=C(Nc4cccc(C1=NN2C(=O)C=C(N=C2S1)N3CCNCC3)c4)CN
InChi:InChI=1S/C17H19N7O2S/c18-10-14(25)20-12-3-1-2-11(8-12)16-22-24-15(26)9-13(21-17(24)27-16)23-6-4-19-5-7-23/h1-3,8-9,19H,4-7,10,18H2,(H,20,25)
Definition date:2011-08-30
Last modified:2012-03-23
Identifier:N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl}glycinamide
F3A
F3A
Name:2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
Formula:C11 H16 F2 N5 O11 P3
SMILES:O=P(O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
InChi:InChI=1S/C11H16F2N5O11P3/c12-11(13,31(22,23)29-32(24,25)26)30(20,21)27-2-6-5(19)1-7(28-6)18-4-17-8-9(14)15-3-16-10(8)18/h3-7,19H,1-2H2,(H,20,21)(H,22,23)(H2,14,15,16)(H2,24,25,26)/t5-,6+,7+/m0/s1
Definition date:2011-09-07
Last modified:2012-03-16
Identifier:2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
FHA
FHA
Name:2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
Formula:C11 H17 F N5 O11 P3
SMILES:O=P(O)(O)OP(=O)(O)C(F)P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
InChi:InChI=1S/C11H17FN5O11P3/c12-11(30(21,22)28-31(23,24)25)29(19,20)26-2-6-5(18)1-7(27-6)17-4-16-8-9(13)14-3-15-10(8)17/h3-7,11,18H,1-2H2,(H,19,20)(H,21,22)(H2,13,14,15)(H2,23,24,25)/t5-,6+,7+,11-/m0/s1
Definition date:2011-09-07
Last modified:2012-03-16
Identifier:2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
TQ1
TQ1
Name:5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE
Formula:C15 H12 N4 O2
SMILES:O=C1N2c4c(C(=CC2=NN1)CO)ccc(c3cccn3)c4
InChi:InChI=1S/C15H12N4O2/c20-8-10-7-14-17-18-15(21)19(14)13-6-9(3-4-11(10)13)12-2-1-5-16-12/h1-7,16,20H,8H2,(H,18,21)
Definition date:2011-03-30
Last modified:2012-03-09
Identifier:5-(hydroxymethyl)-8-(1H-pyrrol-2-yl)[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
YEX
YEX
Name:5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
Formula:C15 H12 N4 O
SMILES:O=C1N2c4c(C(=CC2=NN1)C)ccc(c3cccn3)c4
InChi:InChI=1S/C15H12N4O/c1-9-7-14-17-18-15(20)19(14)13-8-10(4-5-11(9)13)12-3-2-6-16-12/h2-8,16H,1H3,(H,18,20)
Definition date:2011-03-31
Last modified:2012-03-09
Identifier:5-methyl-8-(1H-pyrrol-2-yl)[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
0JP
0JP
Name:8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline
Formula:C16 H15 N3 O2 S
SMILES:n1cn4c(c1c2scnc2)c3cc(OC)c(OC)cc3CC4
InChi:InChI=1S/C16H15N3O2S/c1-20-12-5-10-3-4-19-8-18-15(14-7-17-9-22-14)16(19)11(10)6-13(12)21-2/h5-9H,3-4H2,1-2H3
Definition date:2012-01-25
Last modified:2012-03-09
Identifier:8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline
C4Q
C4Q
Name:4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline
Formula:C18 H27 N5
SMILES:n2c1c(cccc1)c(cc2)CN3CCNCCNCCNCC3
InChi:InChI=1S/C18H27N5/c1-2-4-18-17(3-1)16(5-6-22-18)15-23-13-11-20-9-7-19-8-10-21-12-14-23/h1-6,19-21H,7-15H2
Definition date:2012-01-24
Last modified:2012-03-09
Identifier:4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline
SVS
SVS
Name:5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
Formula:C18 H22 N6 O6 S
SMILES:O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4ccccc4O
InChi:InChI=1S/C18H22N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-4,8-9,12,14-15,18,23,25-27H,5-7H2,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
Definition date:2011-04-12
Last modified:2012-03-02
Identifier:5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
BPU
BPU
Name:7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one
Formula:C11 H7 Br N2 O
SMILES:Brc1cc2c(cc1)n3c(C(=O)N2)ccc3
InChi:InChI=1S/C11H7BrN2O/c12-7-3-4-9-8(6-7)13-11(15)10-2-1-5-14(9)10/h1-6H,(H,13,15)
Definition date:2010-09-30
Last modified:2012-02-27
Identifier:7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one
HN0
HN0
Name:2'-deoxy-N-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]guanosine 5'-(dihydrogen phosphate)
Formula:C19 H30 N5 O9 P
SMILES:O=P(O)(O)OCC4OC(n1c2N=C(NC(=O)c2nc1)NC3C(OC(O)C3)CCCCC)CC4O
InChi:InChI=1S/C19H30N5O9P/c1-2-3-4-5-12-10(6-15(26)33-12)21-19-22-17-16(18(27)23-19)20-9-24(17)14-7-11(25)13(32-14)8-31-34(28,29)30/h9-15,25-26H,2-8H2,1H3,(H2,28,29,30)(H2,21,22,23,27)/t10-,11-,12-,13+,14+,15+/m0/s1
Definition date:2011-08-15
Last modified:2012-02-20
Identifier:2'-deoxy-N-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]guanosine 5'-(dihydrogen phosphate)
XAX
XAX
Name:{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)molybdenum
Formula:C10 H13 Mo N5 O8 P S3
SMILES:O=P(O)(O)OCC2OC3NC=4N=C(NC(=O)C=4NC3C=1S[Mo](=O)(=S)(O)SC=12)N
InChi:InChI=1S/C10H14N5O6PS2.Mo.H2O.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19
Definition date:2011-06-06
Last modified:2012-02-17
Identifier:{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)molybdenum
HN1
HN1
Name:(6S,8R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one
Formula:C19 H30 N5 O9 P
SMILES:O=P(O)(O)OCC4OC(n1cnc3c1NC2=NC(C(O)CCCCC)CC(O)N2C3=O)CC4O
InChi:InChI=1S/C19H30N5O9P/c1-2-3-4-5-11(25)10-6-14(27)24-18(28)16-17(22-19(24)21-10)23(9-20-16)15-7-12(26)13(33-15)8-32-34(29,30)31/h9-15,25-27H,2-8H2,1H3,(H,21,22)(H2,29,30,31)/t10-,11-,12-,13+,14+,15+/m0/s1
Definition date:2011-08-12
Last modified:2012-02-10
Identifier:(6S,8R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one
YCO
YCO
Name:3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrimido[5,4-b][1,4]benzoxazin-2(3H)-one
Formula:C15 H16 N3 O8 P
SMILES:O=P(O)(O)OCC4OC(N2C(=O)NC1=Nc3ccccc3OC1=C2)CC4O
InChi:InChI=1S/C15H16N3O8P/c19-9-5-13(26-12(9)7-24-27(21,22)23)18-6-11-14(17-15(18)20)16-8-3-1-2-4-10(8)25-11/h1-4,6,9,12-13,19H,5,7H2,(H,16,17,20)(H2,21,22,23)/t9-,12+,13+/m0/s1
Definition date:2011-02-10
Last modified:2012-02-03
Identifier:3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrimido[5,4-b][1,4]benzoxazin-2(3H)-one
F5H
F5H
Name:3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glycero-L-altro-heptitol
Formula:C12 H18 F N2 O8 P
SMILES:O=P(O)(O)OC(C2OCC(N1C(=O)NC(=O)C(=C1)C)C(F)C2O)C
InChi:InChI=1S/C12H18FN2O8P/c1-5-3-15(12(18)14-11(5)17)7-4-22-10(9(16)8(7)13)6(2)23-24(19,20)21/h3,6-10,16H,4H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t6-,7+,8-,9-,10+/m0/s1
Definition date:2012-01-11
Last modified:2012-02-03
Identifier:3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glycero-L-altro-heptitol
F6H
F6H
Name:3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glycero-L-allo-heptitol
Formula:C12 H18 F N2 O8 P
SMILES:O=P(O)(O)OC(C2OCC(N1C(=O)NC(=O)C(=C1)C)C(F)C2O)C
InChi:InChI=1S/C12H18FN2O8P/c1-5-3-15(12(18)14-11(5)17)7-4-22-10(9(16)8(7)13)6(2)23-24(19,20)21/h3,6-10,16H,4H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t6-,7-,8+,9+,10-/m1/s1
Definition date:2012-01-11
Last modified:2012-02-03
Identifier:3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glycero-L-allo-heptitol
TOK
TOK
Name:(3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16-dien-3-ol
Formula:C26 H32 N2 O
SMILES:n2c1ccccc1n(c2)C4=CCC5C6CC=C3CC(O)CCC3(C)C6CCC45C
InChi:InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
Definition date:2011-08-08
Last modified:2012-01-20
Identifier:(3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16-dien-3-ol
3QZ
3QZ
Name:(9beta)-17-hydroxypregn-4-ene-3,20-dione
Formula:C21 H30 O3
SMILES:O=C1C=C4C(CC1)(C2C(C3C(C)(CC2)C(O)(C(=O)C)CC3)CC4)C
InChi:InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
Definition date:2011-03-11
Last modified:2012-01-13
Identifier:(9beta)-17-hydroxypregn-4-ene-3,20-dione
3FF
3FF
Name:2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one
Formula:C24 H21 F2 N O4
SMILES:Fc1ccc(c(F)c1)Nc4cc3c(C(=O)c2c(ccc(OCC(O)CO)c2)CC3)cc4
InChi:InChI=1S/C24H21F2NO4/c25-16-4-8-23(22(26)10-16)27-17-5-7-20-15(9-17)2-1-14-3-6-19(11-21(14)24(20)30)31-13-18(29)12-28/h3-11,18,27-29H,1-2,12-13H2/t18-/m1/s1
Definition date:2011-03-10
Last modified:2012-01-13
Identifier:2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one
6CF
6CF
Name:2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]cytidine
Formula:C10 H16 F2 N3 O12 P3
SMILES:O=P(O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
InChi:InChI=1S/C10H16F2N3O12P3/c11-10(12,29(20,21)27-30(22,23)24)28(18,19)25-4-6-5(16)3-8(26-6)15-2-1-7(13)14-9(15)17/h1-2,5-6,8,16H,3-4H2,(H,18,19)(H,20,21)(H2,13,14,17)(H2,22,23,24)/t5-,6+,8+/m0/s1
Definition date:2011-04-19
Last modified:2012-01-13
Identifier:2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]cytidine
00U
00U
Name:(1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxylic acid
Formula:C15 H19 N3 O3
SMILES:O=C(O)C2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3
InChi:InChI=1S/C15H19N3O3/c16-15(10-11-4-2-1-3-5-11)7-9-17-8-6-12(13(19)20)18(17)14(15)21/h1-5,12H,6-10,16H2,(H,19,20)/t12-,15+/m0/s1
Definition date:2010-11-12
Last modified:2012-01-13
Identifier:(1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxylic acid
01V
01V
Name:1-(2,5-dichlorophenyl)methanamine
Formula:C7 H7 Cl2 N
SMILES:Clc1ccc(Cl)cc1CN
InChi:InChI=1S/C7H7Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H,4,10H2
Definition date:2011-02-24
Last modified:2012-01-13
Identifier:1-(2,5-dichlorophenyl)methanamine
01X
01X
Name:[2-(aminomethyl)-4-chlorophenoxy]acetic acid
Formula:C9 H10 Cl N O3
SMILES:Clc1cc(c(OCC(=O)O)cc1)CN
InChi:InChI=1S/C9H10ClNO3/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3H,4-5,11H2,(H,12,13)
Definition date:2011-02-24
Last modified:2012-01-13
Identifier:[2-(aminomethyl)-4-chlorophenoxy]acetic acid
TX2
TX2
Name:5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
Formula:C12 H20 N3 O7 P S
SMILES:O=P(O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)NCCS
InChi:InChI=1S/C12H20N3O7PS/c1-7-5-15(12(18)14-11(7)17)10-4-8(16)9(22-10)6-21-23(19,20)13-2-3-24/h5,8-10,16,24H,2-4,6H2,1H3,(H2,13,19,20)(H,14,17,18)/t8-,9+,10+/m0/s1
Definition date:2009-10-01
Last modified:2012-01-06
Identifier:5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine

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