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T05
T05
Name:4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzoic acid
Formula:C24 H25 N3 O7 S
SMILES:O=S(=O)(c2cc(Oc1cc(ccc1)C)c(C(=O)O)cc2)N4CCCC(N3C=C(C(=O)NC3=O)C)C4
InChi:InChI=1S/C24H25N3O7S/c1-15-5-3-7-18(11-15)34-21-12-19(8-9-20(21)23(29)30)35(32,33)26-10-4-6-17(14-26)27-13-16(2)22(28)25-24(27)31/h3,5,7-9,11-13,17H,4,6,10,14H2,1-2H3,(H,29,30)(H,25,28,31)/t17-/m0/s1
Definition date:2012-10-23
Last modified:2012-10-26
Release date:2012-10-26
Identifier:4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzoic acid
0G5
0G5
Name:N~5~-(3-iodobenzoyl)-L-ornithine
Formula:C12 H15 I N2 O3
SMILES:O=C(c1cc(I)ccc1)NCCCC(C(=O)O)N
InChi:InChI=1S/C12H15IN2O3/c13-9-4-1-3-8(7-9)11(16)15-6-2-5-10(14)12(17)18/h1,3-4,7,10H,2,5-6,14H2,(H,15,16)(H,17,18)/t10-/m0/s1
Definition date:2012-08-10
Last modified:2012-10-26
Release date:2012-10-26
Identifier:N~5~-(3-iodobenzoyl)-L-ornithine
0H9
0H9
Name:2-[(4-methoxybenzyl)amino]ethanesulfonic acid
Formula:C10 H15 N O4 S
SMILES:O=S(=O)(O)CCNCc1ccc(OC)cc1
InChi:InChI=1S/C10H15NO4S/c1-15-10-4-2-9(3-5-10)8-11-6-7-16(12,13)14/h2-5,11H,6-8H2,1H3,(H,12,13,14)
Definition date:2012-06-29
Last modified:2012-10-26
Release date:2012-10-26
Identifier:2-[(4-methoxybenzyl)amino]ethanesulfonic acid
0O9
0O9
Name:(2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen (S)-phosphate
Formula:C32 H65 O10 P
SMILES:O=P(O)(OC1C(OCC(C)C)CC(O)C(O)C1O)OCC(OC)COCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C32H65O10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39-24-27(38-4)25-41-43(36,37)42-32-29(40-23-26(2)3)22-28(33)30(34)31(32)35/h26-35H,5-25H2,1-4H3,(H,36,37)/t27-,28-,29-,30+,31+,32-/m0/s1
Definition date:2012-03-29
Last modified:2012-10-26
Release date:2012-10-26
Identifier:(2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen (S)-phosphate
0RB
0RB
Name:2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihydropteridine-7-carboxamide
Formula:C10 H9 N9 O2
SMILES:O=C(NCc1cnnn1)c2nc3c(nc2)C(=O)N=C(N)N3
InChi:InChI=1S/C10H9N9O2/c11-10-16-7-6(9(21)17-10)12-3-5(15-7)8(20)13-1-4-2-14-19-18-4/h2-3H,1H2,(H,13,20)(H,14,18,19)(H3,11,15,16,17,21)
Definition date:2012-04-27
Last modified:2012-10-26
Release date:2012-10-26
Identifier:2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihydropteridine-7-carboxamide
0SX
0SX
Name:8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one
Formula:C14 H12 Cl N3 O2
SMILES:Clc4cc3c(oc1c3N=C(NC1=O)C2NCCC2)cc4
InChi:InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1
Definition date:2012-05-24
Last modified:2012-10-26
Release date:2012-10-26
Identifier:8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one
0SY
0SY
Name:2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
Formula:C12 H11 N3 O
SMILES:O=C2c1cc(nc1CCN2)c3ccncc3
InChi:InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
Definition date:2012-05-24
Last modified:2012-10-26
Release date:2012-10-26
Identifier:2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
0V7
0V7
Name:2-[(3-fluorobenzyl)amino]ethanesulfonic acid
Formula:C9 H12 F N O3 S
SMILES:Fc1cc(ccc1)CNCCS(=O)(=O)O
InChi:InChI=1S/C9H12FNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14)
Definition date:2012-07-02
Last modified:2012-10-26
Release date:2012-10-26
Identifier:2-[(3-fluorobenzyl)amino]ethanesulfonic acid
0V8
0V8
Name:2-[(3-bromobenzyl)amino]ethanesulfonic acid
Formula:C9 H12 Br N O3 S
SMILES:Brc1cc(ccc1)CNCCS(=O)(=O)O
InChi:InChI=1S/C9H12BrNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14)
Definition date:2012-07-02
Last modified:2012-10-26
Release date:2012-10-26
Identifier:2-[(3-bromobenzyl)amino]ethanesulfonic acid
13F
13F
Name:3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
Formula:C15 H15 N3 O3 S
SMILES:O=S(=O)(c1ccc2NC(=O)N(Cc2c1)C)Nc3ccccc3
InChi:InChI=1S/C15H15N3O3S/c1-18-10-11-9-13(7-8-14(11)16-15(18)19)22(20,21)17-12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,16,19)
Definition date:2012-10-02
Last modified:2012-10-26
Release date:2012-10-26
Identifier:3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
14X
14X
Name:3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one
Formula:C13 H17 N3 O3 S
SMILES:O=S(=O)(c2cc1c(NC(=O)N(C)C1)cc2)N3CCCC3
InChi:InChI=1S/C13H17N3O3S/c1-15-9-10-8-11(4-5-12(10)14-13(15)17)20(18,19)16-6-2-3-7-16/h4-5,8H,2-3,6-7,9H2,1H3,(H,14,17)
Definition date:2012-10-11
Last modified:2012-10-26
Release date:2012-10-26
Identifier:3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one
14Z
14Z
Name:N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
Formula:C11 H15 N3 O3 S
SMILES:O=S(=O)(c1ccc2NC(=O)N(Cc2c1)C)NCC
InChi:InChI=1S/C11H15N3O3S/c1-3-12-18(16,17)9-4-5-10-8(6-9)7-14(2)11(15)13-10/h4-6,12H,3,7H2,1-2H3,(H,13,15)
Definition date:2012-10-11
Last modified:2012-10-26
Release date:2012-10-26
Identifier:N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
15E
15E
Name:6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one
Formula:C9 H9 Br N2 O
SMILES:Brc1ccc2NC(=O)N(Cc2c1)C
InChi:InChI=1S/C9H9BrN2O/c1-12-5-6-4-7(10)2-3-8(6)11-9(12)13/h2-4H,5H2,1H3,(H,11,13)
Definition date:2012-10-11
Last modified:2012-10-26
Release date:2012-10-26
Identifier:6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one
16T
16T
Name:1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
Formula:C22 H22 Cl N3 O6 S
SMILES:O=S(=O)(c2cc(Oc1cccc(Cl)c1)c(O)cc2)N4CCCC(N3C=C(C(=O)NC3=O)C)C4
InChi:InChI=1S/C22H22ClN3O6S/c1-14-12-26(22(29)24-21(14)28)16-5-3-9-25(13-16)33(30,31)18-7-8-19(27)20(11-18)32-17-6-2-4-15(23)10-17/h2,4,6-8,10-12,16,27H,3,5,9,13H2,1H3,(H,24,28,29)/t16-/m0/s1
Definition date:2012-10-23
Last modified:2012-10-26
Release date:2012-10-26
Identifier:1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
19C
19C
Name:2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6,7-bis(oxidanyl)isoindol-1-one
Formula:C15 H11 Cl F N O3
SMILES:Oc1ccc2CN(Cc3ccc(F)c(Cl)c3)C(=O)c2c1O
InChi:InChI=1S/C15H10ClFNO3/c16-10-5-8(1-3-11(10)17)6-18-7-9-2-4-12(19)14(20)13(9)15(18)21/h1-5,7,19-20H,6H2
Definition date:2012-10-08
Last modified:2012-10-26
Release date:2012-10-26
Identifier:2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6,7-bis(oxidanyl)-3H-isoindol-1-one
BF3
BF3
Name:2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
Formula:C15 H9 Cl F N O4
SMILES:Clc1cccc(c1F)CN3C(=O)c2ccc(O)c(O)c2C3=O
InChi:InChI=1S/C15H9ClFNO4/c16-9-3-1-2-7(12(9)17)6-18-14(21)8-4-5-10(19)13(20)11(8)15(18)22/h1-5,19-20H,6H2
Definition date:2012-10-08
Last modified:2012-10-26
Release date:2012-10-26
Identifier:2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
LL9
LL9
Name:2-[(3-chloro-4-methoxybenzyl)amino]ethanesulfonic acid
Formula:C10 H14 Cl N O4 S
SMILES:Clc1cc(ccc1OC)CNCCS(=O)(=O)O
InChi:InChI=1S/C10H14ClNO4S/c1-16-10-3-2-8(6-9(10)11)7-12-4-5-17(13,14)15/h2-3,6,12H,4-5,7H2,1H3,(H,13,14,15)
Definition date:2012-07-02
Last modified:2012-10-26
Release date:2012-10-26
Identifier:2-[(3-chloro-4-methoxybenzyl)amino]ethanesulfonic acid
20Z
20Z
Name:4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
Formula:C20 H16 N4 O3 S2
SMILES:O=S(=O)(N)c4ccc(Nc1nc(c(s1)C(=O)c3cc2ccccc2cc3)N)cc4
InChi:InChI=1S/C20H16N4O3S2/c21-19-18(17(25)14-6-5-12-3-1-2-4-13(12)11-14)28-20(24-19)23-15-7-9-16(10-8-15)29(22,26)27/h1-11H,21H2,(H,23,24)(H2,22,26,27)
Definition date:2011-04-21
Last modified:2012-10-26
Release date:2012-10-26
Identifier:4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
A20
A20
Name:3-aminopropane-1-sulfonic acid
Formula:C3 H9 N O3 S
SMILES:O=S(=O)(O)CCCN
InChi:InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)
Definition date:2012-06-25
Last modified:2012-10-26
Release date:2012-10-26
Identifier:3-aminopropane-1-sulfonic acid
A89
A89
Name:N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
Formula:C30 H31 Br F2 I N4 O7 P
SMILES:Brc3ccc(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=O)c1cccc(I)c1)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)cc3C
InChi:InChI=1S/C30H31BrF2IN4O7P/c1-17-14-20(9-12-23(17)31)28(41)38-25(15-18-7-10-21(11-8-18)30(32,33)46(43,44)45)29(42)37-24(26(35)39)6-3-13-36-27(40)19-4-2-5-22(34)16-19/h2,4-5,7-12,14,16,24-25H,3,6,13,15H2,1H3,(H2,35,39)(H,36,40)(H,37,42)(H,38,41)(H2,43,44,45)/t24-,25-/m0/s1
Definition date:2012-08-10
Last modified:2012-10-26
Release date:2012-10-26
Identifier:N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
MFY
MFY
Name:2-[(4-chlorobenzyl)amino]ethanesulfonic acid
Formula:C9 H12 Cl N O3 S
SMILES:Clc1ccc(cc1)CNCCS(=O)(=O)O
InChi:InChI=1S/C9H12ClNO3S/c10-9-3-1-8(2-4-9)7-11-5-6-15(12,13)14/h1-4,11H,5-7H2,(H,12,13,14)
Definition date:2012-06-29
Last modified:2012-10-26
Release date:2012-10-26
Identifier:2-[(4-chlorobenzyl)amino]ethanesulfonic acid
7HV
7HV
Name:2-[(3,4-dichlorobenzyl)amino]ethanesulfonic acid
Formula:C9 H11 Cl2 N O3 S
SMILES:Clc1ccc(cc1Cl)CNCCS(=O)(=O)O
InChi:InChI=1S/C9H11Cl2NO3S/c10-8-2-1-7(5-9(8)11)6-12-3-4-16(13,14)15/h1-2,5,12H,3-4,6H2,(H,13,14,15)
Definition date:2012-07-02
Last modified:2012-10-26
Release date:2012-10-26
Identifier:2-[(3,4-dichlorobenzyl)amino]ethanesulfonic acid
6AH
6AH
Name:6-aminohexan-1-ol
Formula:C6 H15 N O
SMILES:OCCCCCCN
InChi:InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2
Definition date:2012-09-28
Last modified:2012-10-26
Release date:2012-10-26
Identifier:6-aminohexan-1-ol
75A
75A
Name:N-acetyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
Formula:C24 H28 F2 I N4 O7 P
SMILES:O=C(c1cc(I)ccc1)NCCCC(C(=O)N)NC(=O)C(NC(=O)C)Cc2ccc(cc2)C(F)(F)P(=O)(O)O
InChi:InChI=1S/C24H28F2IN4O7P/c1-14(32)30-20(12-15-7-9-17(10-8-15)24(25,26)39(36,37)38)23(35)31-19(21(28)33)6-3-11-29-22(34)16-4-2-5-18(27)13-16/h2,4-5,7-10,13,19-20H,3,6,11-12H2,1H3,(H2,28,33)(H,29,34)(H,30,32)(H,31,35)(H2,36,37,38)/t19-,20-/m0/s1
Definition date:2012-08-10
Last modified:2012-10-26
Release date:2012-10-26
Identifier:N-acetyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
996
996
Name:N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide
Formula:C26 H40 N4 O2
SMILES:O=C(NC(Cc1ccccc1)C(O)CNC3c2cn(nc2CC(C3)(C)C)CC(C)(C)C)C
InChi:InChI=1S/C26H40N4O2/c1-18(31)28-21(12-19-10-8-7-9-11-19)24(32)15-27-22-13-26(5,6)14-23-20(22)16-30(29-23)17-25(2,3)4/h7-11,16,21-22,24,27,32H,12-15,17H2,1-6H3,(H,28,31)/t21-,22-,24+/m0/s1
Definition date:2012-05-22
Last modified:2012-10-26
Release date:2012-10-26
Identifier:N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide

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