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2O4
2O4
Name:(3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
Formula:C23 H28 N4 O3
SMILES:O=C2Nc1cccc(c1NC2C)C(=O)NCCCN4c3cc(OC)ccc3CCC4
InChi:InChI=1S/C23H28N4O3/c1-15-22(28)26-19-8-3-7-18(21(19)25-15)23(29)24-11-5-13-27-12-4-6-16-9-10-17(30-2)14-20(16)27/h3,7-10,14-15,25H,4-6,11-13H2,1-2H3,(H,24,29)(H,26,28)/t15-/m1/s1
Definition date:2013-12-12
Last modified:2014-01-24
Release date:2014-01-29
Identifier:(3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
X2X
X2X
Name:(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
Formula:C5 H8 O4
SMILES:O=C(O)C(O)(C(=O)C)C
InChi:InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1
Definition date:2014-01-06
Last modified:2014-01-17
Release date:2014-01-22
Identifier:(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
TEY
TEY
Name:(1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1,2,3,4-tetrazol-2-yl)ethyl]cyclohexane-1,3-diol
Formula:C30 H48 N4 O3
SMILES:n1cnnn1CCC4C(O)CC(=CC=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23)C(=C)C4O
InChi:InChI=1S/C30H48N4O3/c1-20(8-6-15-29(3,4)37)25-12-13-26-22(9-7-16-30(25,26)5)10-11-23-18-27(35)24(28(36)21(23)2)14-17-34-32-19-31-33-34/h10-11,19-20,24-28,35-37H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t20-,24+,25-,26+,27-,28-,30-/m1/s1
Definition date:2013-01-24
Last modified:2014-01-17
Release date:2014-01-22
Identifier:(1S,2S,3R,5Z,7E,14beta,17alpha)-2-[2-(2H-tetrazol-2-yl)ethyl]-9,10-secocholesta-5,7,10-triene-1,3,25-triol
TFY
TFY
Name:(1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1,2,3,4-tetrazol-1-yl)ethyl]cyclohexane-1,3-diol
Formula:C30 H48 N4 O3
SMILES:n1nnn(c1)CCC4C(O)CC(=CC=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23)C(=C)C4O
InChi:InChI=1S/C30H48N4O3/c1-20(8-6-15-29(3,4)37)25-12-13-26-22(9-7-16-30(25,26)5)10-11-23-18-27(35)24(28(36)21(23)2)14-17-34-19-31-32-33-34/h10-11,19-20,24-28,35-37H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t20-,24+,25-,26+,27-,28-,30-/m1/s1
Definition date:2013-01-24
Last modified:2014-01-17
Release date:2014-01-22
Identifier:(1S,2S,3R,5Z,7E,14beta,17alpha)-2-[2-(1H-tetrazol-1-yl)ethyl]-9,10-secocholesta-5,7,10-triene-1,3,25-triol
R4M
R4M
Name:(2E,6Z,8E)-3,7-dimethyl-8-[(4R)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-2,6-dienoic acid
Formula:C21 H26 O2
SMILES:O=C(O)C=C(/C)CC/C=C(C=C2c1c(cccc1)C(CC2)C)C
InChi:InChI=1S/C21H26O2/c1-15(7-6-8-16(2)14-21(22)23)13-18-12-11-17(3)19-9-4-5-10-20(18)19/h4-5,7,9-10,13-14,17H,6,8,11-12H2,1-3H3,(H,22,23)/b15-7-,16-14+,18-13+/t17-/m1/s1
Definition date:2013-09-13
Last modified:2014-01-17
Release date:2014-01-22
Identifier:(2E,6Z,8E)-3,7-dimethyl-8-[(4R)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-2,6-dienoic acid
N4S
N4S
Name:N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2'-deoxycytidine 5'-(dihydrogen phosphate)
Formula:C19 H37 N6 O7 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)N=C(NCCCNCCCCNCCCN)C=C1)CC2O
InChi:InChI=1S/C19H37N6O7P/c20-6-3-9-21-7-1-2-8-22-10-4-11-23-17-5-12-25(19(27)24-17)18-13-15(26)16(32-18)14-31-33(28,29)30/h5,12,15-16,18,21-22,26H,1-4,6-11,13-14,20H2,(H,23,24,27)(H2,28,29,30)/t15-,16+,18+/m0/s1
Definition date:2013-09-09
Last modified:2014-01-17
Release date:2014-01-22
Identifier:N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2'-deoxycytidine 5'-(dihydrogen phosphate)
18V
18V
Name:2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
Formula:C20 H24 F N5 O2 S2
SMILES:FCCOc1c(OC)ccc(c1)c2nc(c(s2)CCC)CSc3nc(N)cc(n3)N
InChi:InChI=1S/C20H24FN5O2S2/c1-3-4-16-13(11-29-20-25-17(22)10-18(23)26-20)24-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H4,22,23,25,26)
Definition date:2013-04-05
Last modified:2014-01-17
Release date:2014-01-22
Identifier:2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
LM5
LM5
Name:(3S,4R,5S)-N-benzyl-3,4-dihydroxy-5-methyl-D-prolinamide
Formula:C13 H18 N2 O3
SMILES:O=C(NCc1ccccc1)C2NC(C)C(O)C2O
InChi:InChI=1S/C13H18N2O3/c1-8-11(16)12(17)10(15-8)13(18)14-7-9-5-3-2-4-6-9/h2-6,8,10-12,15-17H,7H2,1H3,(H,14,18)/t8-,10+,11+,12-/m0/s1
Definition date:2013-03-22
Last modified:2014-01-17
Release date:2014-01-22
Identifier:(3S,4R,5S)-N-benzyl-3,4-dihydroxy-5-methyl-D-prolinamide
1NM
1NM
Name:2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
Formula:C17 H18 F N5 O2 S2
SMILES:FCCOc1c(OC)ccc(c1)c2nc(cs2)CSc3nc(N)cc(n3)N
InChi:InChI=1S/C17H18FN5O2S2/c1-24-12-3-2-10(6-13(12)25-5-4-18)16-21-11(8-26-16)9-27-17-22-14(19)7-15(20)23-17/h2-3,6-8H,4-5,9H2,1H3,(H4,19,20,22,23)
Definition date:2013-04-05
Last modified:2014-01-17
Release date:2014-01-22
Identifier:2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
1NN
1NN
Name:2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
Formula:C19 H22 F N5 O2 S2
SMILES:FCCOc1c(OC)ccc(c1)c2nc(c(s2)CC)CSc3nc(N)cc(n3)N
InChi:InChI=1S/C19H22FN5O2S2/c1-3-15-12(10-28-19-24-16(21)9-17(22)25-19)23-18(29-15)11-4-5-13(26-2)14(8-11)27-7-6-20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H4,21,22,24,25)
Definition date:2013-04-05
Last modified:2014-01-17
Release date:2014-01-22
Identifier:2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
MFW
MFW
Name:cyclopentanone
Formula:C5 H8 O
SMILES:O=C1CCCC1
InChi:InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2
Definition date:2013-02-13
Last modified:2014-01-17
Release date:2014-01-22
Identifier:cyclopentanone
29V
29V
Name:(3E,6Z,8E)-3,7-dimethyl-8-[(4S)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-3,6-dienoic acid
Formula:C21 H26 O2
SMILES:O=C(O)CC(=CC/C=C(C=C2c1c(cccc1)C(CC2)C)C)C
InChi:InChI=1S/C21H26O2/c1-15(7-6-8-16(2)14-21(22)23)13-18-12-11-17(3)19-9-4-5-10-20(18)19/h4-5,7-10,13,17H,6,11-12,14H2,1-3H3,(H,22,23)/b15-7-,16-8+,18-13+/t17-/m0/s1
Definition date:2013-09-13
Last modified:2014-01-17
Release date:2014-01-22
Identifier:(3E,6Z,8E)-3,7-dimethyl-8-[(4S)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-3,6-dienoic acid
29X
29X
Name:5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-1H-isoindol-1-one
Formula:C20 H19 F N2 O2
SMILES:Fc1ccc(cc1)C4CCNCC4COc3cc2C=NC(=O)c2cc3
InChi:InChI=1S/C20H19FN2O2/c21-16-3-1-13(2-4-16)18-7-8-22-10-15(18)12-25-17-5-6-19-14(9-17)11-23-20(19)24/h1-6,9,11,15,18,22H,7-8,10,12H2/t15-,18-/m0/s1
Definition date:2013-09-16
Last modified:2014-01-17
Release date:2014-01-22
Identifier:5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-1H-isoindol-1-one
G7K
G7K
Name:trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol
Formula:C24 H23 F3 N6 O2 S
SMILES:Fc1ccc(cc1)C(F)(F)c2nc(nc(c2)Nc3nc4ccc(nc4s3)OC)NC5CCC(O)CC5
InChi:InChI=1S/C24H23F3N6O2S/c1-35-20-11-10-17-21(33-20)36-23(29-17)32-19-12-18(24(26,27)13-2-4-14(25)5-3-13)30-22(31-19)28-15-6-8-16(34)9-7-15/h2-5,10-12,15-16,34H,6-9H2,1H3,(H2,28,29,30,31,32)/t15-,16-
Definition date:2013-07-10
Last modified:2014-01-17
Release date:2014-01-22
Identifier:trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol
2GO
2GO
Name:[methyl 9-acetyl-14-ethyl-20-hydroxy-4,8,13,18-tetramethyl-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,20,21-tetradehydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc
Formula:C55 H70 N4 O6 Zn
SMILES:O=C(OC)C=3C=2C=1C(=C(C=4N=1[Zn]86N9C=2C(C=3O)=C(C9=CC=7C(=C(C(=Cc5c(C(=O)C)c(c(C=4)n56)C)N=78)C)CC)C)C)CCC(=O)OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C
InChi:InChI=1S/C55H72N4O6.Zn/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3
Definition date:2013-10-16
Last modified:2014-01-17
Release date:2014-01-22
Identifier:[methyl 9-acetyl-14-ethyl-20-hydroxy-4,8,13,18-tetramethyl-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,20,21-tetradehydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc
2JQ
2JQ
Name:2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
Formula:C15 H11 F3 N2 O3
SMILES:O=C(Nc1nc(ccc1)C)c2ccc(cc2C(=O)O)C(F)(F)F
InChi:InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)
Definition date:2013-11-06
Last modified:2014-01-17
Release date:2014-01-22
Identifier:2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
2JU
2JU
Name:2'-deoxy-5-[(naphthalen-1-ylmethyl)carbamoyl]uridine 5'-(dihydrogen phosphate)
Formula:C21 H22 N3 O9 P
SMILES:O=P(O)(O)OCC4OC(N3C(=O)NC(=O)C(C(=O)NCc2c1ccccc1ccc2)=C3)CC4O
InChi:InChI=1S/C21H22N3O9P/c25-16-8-18(33-17(16)11-32-34(29,30)31)24-10-15(20(27)23-21(24)28)19(26)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,10,16-18,25H,8-9,11H2,(H,22,26)(H,23,27,28)(H2,29,30,31)/t16-,17+,18+/m0/s1
Definition date:2013-11-12
Last modified:2014-01-17
Release date:2014-01-22
Identifier:2'-deoxy-5-[(naphthalen-1-ylmethyl)carbamoyl]uridine 5'-(dihydrogen phosphate)
2Q2
2Q2
Name:L-galactonic acid
Formula:C6 H12 O7
SMILES:O=C(O)C(O)C(O)C(O)C(O)CO
InChi:InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m0/s1
Definition date:2014-01-02
Last modified:2014-01-17
Release date:2014-01-22
Identifier:L-galactonic acid
I1S
I1S
Name:[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid
Formula:C16 H18 N O5 P
SMILES:O=P(O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
InChi:InChI=1S/C16H18NO5P/c18-16(22-12-14-9-5-2-6-10-14)17-15(23(19,20)21)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,18)(H2,19,20,21)/t15-/m0/s1
Definition date:2011-03-08
Last modified:2014-01-17
Release date:2014-01-22
Identifier:[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid
K1T
K1T
Name:5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
Formula:C19 H28 N2 O5
SMILES:O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)CCCN
InChi:InChI=1S/C19H28N2O5/c1-12(2)8-13(10-21-16(22)4-3-7-20)9-14-5-6-15-18(26-11-25-15)17(14)19(23)24/h5-6,12-13H,3-4,7-11,20H2,1-2H3,(H,21,22)(H,23,24)/t13-/m0/s1
Definition date:2013-12-24
Last modified:2014-01-17
Release date:2014-01-22
Identifier:5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
CXT
CXT
Name:Carboxyatractyloside
Formula:C31 H46 O18 S2
SMILES:O=C(O)C4(C(=O)O)C5CCC12CC(/C(=C)C1O)CCC2C5(CC(OC3OC(C(OS(=O)(=O)O)C(OS(=O)(=O)O)C3OC(=O)CC(C)C)CO)C4)C
InChi:InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1
Definition date:2003-07-21
Last modified:2014-01-14
Identifier:(2alpha,8alpha,10alpha,13alpha,15beta)-15-hydroxy-2-{[2-O-(3-methylbutanoyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl]oxy}kaur-16-ene-18,19-dioic acid
5MX
5MX
Name:benzyl (2-{[(2-amino-4-oxo-3,4-dihydropteridin-7-yl)carbonyl]amino}ethyl)carbamate
Formula:C17 H17 N7 O4
SMILES:O=C(OCc1ccccc1)NCCNC(=O)c2nc3N=C(N)NC(=O)c3nc2
InChi:InChI=1S/C17H17N7O4/c18-16-23-13-12(15(26)24-16)21-8-11(22-13)14(25)19-6-7-20-17(27)28-9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,19,25)(H,20,27)(H3,18,22,23,24,26)
Definition date:2013-10-18
Last modified:2014-01-10
Release date:2014-01-15
Identifier:benzyl (2-{[(2-amino-4-oxo-3,4-dihydropteridin-7-yl)carbonyl]amino}ethyl)carbamate
L46
L46
Name:4-acetyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide
Formula:C11 H16 N2 O2
SMILES:O=C(c1c(c(c(n1)C)C(=O)C)CC)NC
InChi:InChI=1S/C11H16N2O2/c1-5-8-9(7(3)14)6(2)13-10(8)11(15)12-4/h13H,5H2,1-4H3,(H,12,15)
Definition date:2013-08-19
Last modified:2014-01-10
Release date:2014-01-15
Identifier:4-acetyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide
1FB
1FB
Name:1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C15 H16 Cl N5 O
SMILES:Clc3cccc(Oc2nn(c1ncnc(c12)N)C(C)(C)C)c3
InChi:InChI=1S/C15H16ClN5O/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)
Definition date:2013-01-15
Last modified:2014-01-10
Release date:2014-01-15
Identifier:1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
1MX
1MX
Name:2-amino-4-oxo-N-{2-[(phenylcarbamoyl)amino]ethyl}-3,4-dihydropteridine-7-carboxamide
Formula:C16 H16 N8 O3
SMILES:O=C(Nc1ccccc1)NCCNC(=O)c2nc3N=C(N)NC(=O)c3nc2
InChi:InChI=1S/C16H16N8O3/c17-15-23-12-11(14(26)24-15)20-8-10(22-12)13(25)18-6-7-19-16(27)21-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,25)(H2,19,21,27)(H3,17,22,23,24,26)
Definition date:2013-10-18
Last modified:2014-01-10
Release date:2014-01-15
Identifier:2-amino-4-oxo-N-{2-[(phenylcarbamoyl)amino]ethyl}-3,4-dihydropteridine-7-carboxamide

223532

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