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A68
A68
Name:N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide
Formula:C29 H43 N3 O6 S
SMILES:O=S(=O)(N(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C)C(C)CC)Cc1ccccc1)c2ccc(OC)cc2
InChi:InChI=1S/C29H43N3O6S/c1-7-21(4)28(30-22(5)33)29(35)31-26(17-23-11-9-8-10-12-23)27(34)19-32(18-20(2)3)39(36,37)25-15-13-24(38-6)14-16-25/h8-16,20-21,26-28,34H,7,17-19H2,1-6H3,(H,30,33)(H,31,35)/t21-,26-,27+,28-/m0/s1
Definition date:2011-06-06
Last modified:2012-06-01
Identifier:N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide
A69
A69
Name:N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide
Formula:C33 H33 N3 O5 S2
SMILES:O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CCCc3ccccc3)S(=O)(=O)c4ccc5ncsc5c4
InChi:InChI=1S/C33H33N3O5S2/c37-27-15-7-14-26(20-27)33(39)35-30(19-25-11-5-2-6-12-25)31(38)22-36(18-8-13-24-9-3-1-4-10-24)43(40,41)28-16-17-29-32(21-28)42-23-34-29/h1-7,9-12,14-17,20-21,23,30-31,37-38H,8,13,18-19,22H2,(H,35,39)/t30-,31+/m0/s1
Definition date:2011-06-06
Last modified:2012-06-01
Identifier:N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide
B6S
B6S
Name:1,3-benzothiazole-6-sulfonic acid
Formula:C7 H5 N O3 S2
SMILES:O=S(=O)(O)c1ccc2ncsc2c1
InChi:InChI=1S/C7H5NO3S2/c9-13(10,11)5-1-2-6-7(3-5)12-4-8-6/h1-4H,(H,9,10,11)
Definition date:2011-06-06
Last modified:2012-06-01
Identifier:1,3-benzothiazole-6-sulfonic acid
BMN
BMN
Name:(1R)-1,4-anhydro-2-deoxy-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-erythro-pentitol
Formula:C16 H19 O7 P
SMILES:O=P(O)(OCC3OC(c2cc1ccccc1cc2OC)CC3O)O
InChi:InChI=1S/C16H19O7P/c1-21-14-7-11-5-3-2-4-10(11)6-12(14)15-8-13(17)16(23-15)9-22-24(18,19)20/h2-7,13,15-17H,8-9H2,1H3,(H2,18,19,20)/t13-,15+,16+/m0/s1
Definition date:2011-07-29
Last modified:2012-06-01
Identifier:(1R)-1,4-anhydro-2-deoxy-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-erythro-pentitol
SSF
SSF
Name:2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid
Formula:C18 H16 N2 O4
SMILES:O=C(O)c1c(N)ccc(c1)C(=O)c2c(c(OC)c3ccccn23)C
InChi:InChI=1S/C18H16N2O4/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23/h3-9H,19H2,1-2H3,(H,22,23)
Definition date:2011-06-02
Last modified:2012-06-01
Identifier:2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid
AF8
AF8
Name:3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide
Formula:C28 H31 N3 O6 S2
SMILES:O=S(=O)(c2sc(c1oncc1)cc2)N(CC(C)C)CC(O)C(NC(=O)c3cccc(O)c3)Cc4ccccc4
InChi:InChI=1S/C28H31N3O6S2/c1-19(2)17-31(39(35,36)27-12-11-26(38-27)25-13-14-29-37-25)18-24(33)23(15-20-7-4-3-5-8-20)30-28(34)21-9-6-10-22(32)16-21/h3-14,16,19,23-24,32-33H,15,17-18H2,1-2H3,(H,30,34)/t23-,24+/m0/s1
Definition date:2011-06-06
Last modified:2012-06-01
Identifier:3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide
09T
09T
Name:1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole
Formula:C16 H14 Cl2 N2
SMILES:Clc1ccc(cc1Cl)Cn2c3cc(c(cc3nc2)C)C
InChi:InChI=1S/C16H14Cl2N2/c1-10-5-15-16(6-11(10)2)20(9-19-15)8-12-3-4-13(17)14(18)7-12/h3-7,9H,8H2,1-2H3
Definition date:2011-11-09
Last modified:2012-06-01
Identifier:1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole
0CT
0CT
Name:1H-benzotriazole
Formula:C6 H5 N3
SMILES:n1nnc2ccccc12
InChi:InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
Definition date:2011-12-09
Last modified:2012-06-01
Identifier:1H-benzotriazole
0CU
0CU
Name:5,7-dichloro-1H-benzotriazole
Formula:C6 H3 Cl2 N3
SMILES:Clc1cc2nnnc2c(Cl)c1
InChi:InChI=1S/C6H3Cl2N3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2H,(H,9,10,11)
Definition date:2011-12-09
Last modified:2012-06-01
Identifier:5,7-dichloro-1H-benzotriazole
F71
F71
Name:3-hydroxy-N-[(2S,3R)-3-hydroxy-4-([(2S)-2-methylbutyl]{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phenylbutan-2-yl]benzamide
Formula:C29 H33 N3 O6 S2
SMILES:O=S(=O)(c2sc(c1oncc1)cc2)N(CC(C)CC)CC(O)C(NC(=O)c3cccc(O)c3)Cc4ccccc4
InChi:InChI=1S/C29H33N3O6S2/c1-3-20(2)18-32(40(36,37)28-13-12-27(39-28)26-14-15-30-38-26)19-25(34)24(16-21-8-5-4-6-9-21)31-29(35)22-10-7-11-23(33)17-22/h4-15,17,20,24-25,33-34H,3,16,18-19H2,1-2H3,(H,31,35)/t20-,24-,25+/m0/s1
Definition date:2011-06-06
Last modified:2012-06-01
Identifier:3-hydroxy-N-[(2S,3R)-3-hydroxy-4-([(2S)-2-methylbutyl]{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phenylbutan-2-yl]benzamide
F72
F72
Name:N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide
Formula:C31 H35 N3 O5 S2
SMILES:O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CC3CCCCC3)S(=O)(=O)c4ccc5ncsc5c4
InChi:InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1
Definition date:2011-06-06
Last modified:2012-06-01
Identifier:N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide
F78
F78
Name:3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzamide
Formula:C33 H36 N2 O6 S
SMILES:O=S(=O)(N(CCCc1ccccc1)CC(O)C(NC(=O)c2cccc(O)c2)Cc3ccccc3)c4ccc(OC)cc4
InChi:InChI=1S/C33H36N2O6S/c1-41-29-17-19-30(20-18-29)42(39,40)35(21-9-14-25-10-4-2-5-11-25)24-32(37)31(22-26-12-6-3-7-13-26)34-33(38)27-15-8-16-28(36)23-27/h2-8,10-13,15-20,23,31-32,36-37H,9,14,21-22,24H2,1H3,(H,34,38)/t31-,32+/m0/s1
Definition date:2011-06-06
Last modified:2012-06-01
Identifier:3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzamide
FCH
FCH
Name:(2R,3S)-3-amino-1-[(cyclohexylmethyl)amino]-4-phenylbutan-2-ol
Formula:C17 H28 N2 O
SMILES:OC(CNCC1CCCCC1)C(N)Cc2ccccc2
InChi:InChI=1S/C17H28N2O/c18-16(11-14-7-3-1-4-8-14)17(20)13-19-12-15-9-5-2-6-10-15/h1,3-4,7-8,15-17,19-20H,2,5-6,9-13,18H2/t16-,17+/m0/s1
Definition date:2011-06-07
Last modified:2012-06-01
Identifier:(2R,3S)-3-amino-1-[(cyclohexylmethyl)amino]-4-phenylbutan-2-ol
FF0
FF0
Name:(2R,3S)-3-amino-4-phenyl-1-[(3-phenylpropyl)amino]butan-2-ol
Formula:C19 H26 N2 O
SMILES:OC(C(N)Cc1ccccc1)CNCCCc2ccccc2
InChi:InChI=1S/C19H26N2O/c20-18(14-17-10-5-2-6-11-17)19(22)15-21-13-7-12-16-8-3-1-4-9-16/h1-6,8-11,18-19,21-22H,7,12-15,20H2/t18-,19+/m0/s1
Definition date:2011-06-07
Last modified:2012-06-01
Identifier:(2R,3S)-3-amino-4-phenyl-1-[(3-phenylpropyl)amino]butan-2-ol
FI0
FI0
Name:(2R,3S)-3-amino-1-{[(2S)-2-methylbutyl]amino}-4-phenylbutan-2-ol
Formula:C15 H26 N2 O
SMILES:OC(C(N)Cc1ccccc1)CNCC(C)CC
InChi:InChI=1S/C15H26N2O/c1-3-12(2)10-17-11-15(18)14(16)9-13-7-5-4-6-8-13/h4-8,12,14-15,17-18H,3,9-11,16H2,1-2H3/t12-,14-,15+/m0/s1
Definition date:2011-06-06
Last modified:2012-06-01
Identifier:(2R,3S)-3-amino-1-{[(2S)-2-methylbutyl]amino}-4-phenylbutan-2-ol
5SI
5SI
Name:2-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-6-methylisoquinoline-1(2H)-thione
Formula:C15 H20 N O12 P3 S
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=S)c1c(cc(cc1)C)C=C2)CC3O
InChi:InChI=1S/C15H20NO12P3S/c1-9-2-3-11-10(6-9)4-5-16(15(11)32)14-7-12(17)13(26-14)8-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-6,12-14,17H,7-8H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/t12-,13+,14+/m0/s1
Definition date:2011-07-29
Last modified:2012-06-01
Identifier:2-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-6-methylisoquinoline-1(2H)-thione
5TS
5TS
Name:5-(1,2-oxazol-5-yl)thiophene-2-sulfonic acid
Formula:C7 H5 N O4 S2
SMILES:O=S(=O)(O)c2sc(c1oncc1)cc2
InChi:InChI=1S/C7H5NO4S2/c9-14(10,11)7-2-1-6(13-7)5-3-4-8-12-5/h1-4H,(H,9,10,11)
Definition date:2011-06-07
Last modified:2012-06-01
Identifier:5-(1,2-oxazol-5-yl)thiophene-2-sulfonic acid
GNL
GNL
Name:(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
Formula:C8 H13 N O4 S
SMILES:N1=C(SC2OC(C(O)C(O)C12)CO)C
InChi:InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1
Definition date:2011-08-11
Last modified:2012-06-01
Identifier:(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
23X
23X
Name:N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-isoleucinamide
Formula:C30 H42 N4 O5 S2
SMILES:O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)C(C)CC)C
InChi:InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29-/m0/s1
Definition date:2011-06-06
Last modified:2012-06-01
Identifier:N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-isoleucinamide
M4C
M4C
Name:N-methyl-2'-O-methylcytidine 5'-(dihydrogen phosphate)
Formula:C11 H18 N3 O8 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)N=C(NC)C=C1)C(OC)C2O
InChi:InChI=1S/C11H18N3O8P/c1-12-7-3-4-14(11(16)13-7)10-9(20-2)8(15)6(22-10)5-21-23(17,18)19/h3-4,6,8-10,15H,5H2,1-2H3,(H,12,13,16)(H2,17,18,19)/t6-,8-,9-,10-/m1/s1
Definition date:2011-01-18
Last modified:2012-05-30
Identifier:N-methyl-2'-O-methylcytidine 5'-(dihydrogen phosphate)
2AB
2AB
Name:4-(2-AMINOETHYL)BENZENESULFONIC ACID
Formula:C8 H11 N O2 S
SMILES:O=S(O)c1ccc(cc1)CCN
InChi:InChI=1S/C8H11NO2S/c9-6-5-7-1-3-8(4-2-7)12(10)11/h1-4H,5-6,9H2,(H,10,11)
Definition date:1999-07-08
Last modified:2012-05-30
Identifier:4-(2-aminoethyl)benzenesulfinic acid
0JJ
0JJ
Name:7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-amine
Formula:C19 H16 N8 O S
SMILES:n4n1c(nnc1CNc2c3ncc(OC)cc3ncc2)ccc4c5snc(c5)C
InChi:InChI=1S/C19H16N8OS/c1-11-7-16(29-26-11)13-3-4-17-23-24-18(27(17)25-13)10-21-14-5-6-20-15-8-12(28-2)9-22-19(14)15/h3-9H,10H2,1-2H3,(H,20,21)
Definition date:2012-01-23
Last modified:2012-05-25
Identifier:7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-amine
0JK
0JK
Name:5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
Formula:C21 H17 N5 O
SMILES:O=C4c1c(nnn1Cc3cc2cccnc2cc3)CCN4c5ccccc5
InChi:InChI=1S/C21H17N5O/c27-21-20-19(10-12-25(21)17-6-2-1-3-7-17)23-24-26(20)14-15-8-9-18-16(13-15)5-4-11-22-18/h1-9,11,13H,10,12,14H2
Definition date:2012-01-23
Last modified:2012-05-25
Identifier:5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
0JL
0JL
Name:3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
Formula:C23 H22 N6 O3 S
SMILES:O=C4c1c(nnn1C(c3cc2cc(OCCOC)cnc2cc3)C)C=CN4c5snc(c5)C
InChi:InChI=1S/C23H22N6O3S/c1-14-10-21(33-26-14)28-7-6-20-22(23(28)30)29(27-25-20)15(2)16-4-5-19-17(11-16)12-18(13-24-19)32-9-8-31-3/h4-7,10-13,15H,8-9H2,1-3H3/t15-/m0/s1
Definition date:2012-01-23
Last modified:2012-05-25
Identifier:3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
XTF
XTF
Name:[(1R,4R,5S,6R)-5-fluoro-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
Formula:C12 H16 F N2 O7 P
SMILES:O=P(O)(O)OCC2C=CC(N1C=C(C(=O)NC1=O)C)C(F)C2O
InChi:InChI=1S/C12H16FN2O7P/c1-6-4-15(12(18)14-11(6)17)8-3-2-7(10(16)9(8)13)5-22-23(19,20)21/h2-4,7-10,16H,5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9+,10-/m1/s1
Definition date:2012-05-16
Last modified:2012-05-25
Identifier:[(1R,4R,5S,6R)-5-fluoro-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate

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