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2YH
2YH
Name:N~5~-D-ornithyl-L-ornithine
Formula:C10 H22 N4 O3
SMILES:O=C(O)C(N)CCCNC(=O)C(N)CCCN
InChi:InChI=1S/C10H22N4O3/c11-5-1-3-7(12)9(15)14-6-2-4-8(13)10(16)17/h7-8H,1-6,11-13H2,(H,14,15)(H,16,17)/t7-,8+/m1/s1
Definition date:2014-04-14
Last modified:2014-04-18
Release date:2014-04-23
Identifier:N~5~-D-ornithyl-L-ornithine
2YJ
2YJ
Name:N~5~-D-lysyl-L-ornithine
Formula:C11 H24 N4 O3
SMILES:O=C(O)C(N)CCCNC(=O)C(N)CCCCN
InChi:InChI=1S/C11H24N4O3/c12-6-2-1-4-8(13)10(16)15-7-3-5-9(14)11(17)18/h8-9H,1-7,12-14H2,(H,15,16)(H,17,18)/t8-,9+/m1/s1
Definition date:2014-04-14
Last modified:2014-04-18
Release date:2014-04-23
Identifier:N~5~-D-lysyl-L-ornithine
1O9
1O9
Name:(4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline
Formula:C27 H32 N4 O3 S
SMILES:O=C(O)C4(N(C(=O)c1ccc(cc1)C(C)(C)C)C(c2nccs2)C(c3nccnc3)C4)CC(C)C
InChi:InChI=1S/C27H32N4O3S/c1-17(2)14-27(25(33)34)15-20(21-16-28-10-11-29-21)22(23-30-12-13-35-23)31(27)24(32)18-6-8-19(9-7-18)26(3,4)5/h6-13,16-17,20,22H,14-15H2,1-5H3,(H,33,34)/t20-,22-,27+/m1/s1
Definition date:2013-04-08
Last modified:2014-04-18
Release date:2014-04-23
Identifier:(4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline
CG9
CG9
Name:6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
Formula:C23 H21 N7 O
SMILES:n2cc1ccc(cc1n2)c4nc(c3nccn3c4)Nc6ccc(N5CCOCC5)cc6
InChi:InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)
Definition date:2014-03-19
Last modified:2014-04-18
Release date:2014-04-23
Identifier:6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
6GJ
6GJ
Name:(3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
Formula:C11 H20 N2 O4 S
SMILES:N(=C1/SCC2N1C(O)C(O)C(O)C2O)CCCC
InChi:InChI=1S/C11H20N2O4S/c1-2-3-4-12-11-13-6(5-18-11)7(14)8(15)9(16)10(13)17/h6-10,14-17H,2-5H2,1H3/b12-11+/t6-,7+,8+,9-,10+/m1/s1
Definition date:2013-07-26
Last modified:2014-04-18
Release date:2014-04-23
Identifier:(3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
6M1
6M1
Name:2-amino-6-methylbenzoic acid
Formula:C8 H9 N O2
SMILES:O=C(O)c1c(cccc1N)C
InChi:InChI=1S/C8H9NO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
Definition date:2013-11-15
Last modified:2014-04-18
Release date:2014-04-23
Identifier:2-amino-6-methylbenzoic acid
FA0
FA0
Name:2-amino-4-fluorobenzoic acid
Formula:C7 H6 F N O2
SMILES:O=C(O)c1ccc(F)cc1N
InChi:InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
Definition date:2013-11-15
Last modified:2014-04-18
Release date:2014-04-23
Identifier:2-amino-4-fluorobenzoic acid
2JA
2JA
Name:[(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid
Formula:C6 H14 O7 P2
SMILES:CC(CO)=CCC[P](O)(=O)O[P](O)(O)=O
InChi:InChI=1S/C6H14O7P2/c1-6(5-7)3-2-4-14(8,9)13-15(10,11)12/h3,7H,2,4-5H2,1H3,(H,8,9)(H2,10,11,12)/b6-3+
Definition date:2013-10-28
Last modified:2014-04-18
Release date:2014-04-23
Identifier:[(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid
2QT
2QT
Name:N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide
Formula:C20 H20 F N5 O
SMILES:O=C(Nc3cc(c2cc1c(ncnc1cc2)N)cc(F)c3)CN4CCCC4
InChi:InChI=1S/C20H20FN5O/c21-15-7-14(13-3-4-18-17(9-13)20(22)24-12-23-18)8-16(10-15)25-19(27)11-26-5-1-2-6-26/h3-4,7-10,12H,1-2,5-6,11H2,(H,25,27)(H2,22,23,24)
Definition date:2014-01-09
Last modified:2014-04-18
Release date:2014-04-23
Identifier:N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide
2QU
2QU
Name:6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine
Formula:C12 H8 F N5
SMILES:Fc3nccc(c2nc1c(ncnc1N)cc2)c3
InChi:InChI=1S/C12H8FN5/c13-10-5-7(3-4-15-10)8-1-2-9-11(18-8)12(14)17-6-16-9/h1-6H,(H2,14,16,17)
Definition date:2014-01-09
Last modified:2014-04-18
Release date:2014-04-23
Identifier:6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine
2QV
2QV
Name:6-(3-chlorophenyl)quinazolin-4-amine
Formula:C14 H10 Cl N3
SMILES:Clc3cccc(c2cc1c(ncnc1N)cc2)c3
InChi:InChI=1S/C14H10ClN3/c15-11-3-1-2-9(6-11)10-4-5-13-12(7-10)14(16)18-8-17-13/h1-8H,(H2,16,17,18)
Definition date:2014-01-09
Last modified:2014-04-18
Release date:2014-04-23
Identifier:6-(3-chlorophenyl)quinazolin-4-amine
A36
A36
Name:N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide
Formula:C13 H21 F N2 O2 S
SMILES:Fc1ccc(cc1)CS(=O)(=O)NCCN(CC)CC
InChi:InChI=1S/C13H21FN2O2S/c1-3-16(4-2)10-9-15-19(17,18)11-12-5-7-13(14)8-6-12/h5-8,15H,3-4,9-11H2,1-2H3
Definition date:2012-08-24
Last modified:2014-04-16
Release date:2013-09-04
Identifier:N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide
EE2
EE2
Name:(2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:C22 H20 O7
SMILES:O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)/C=C4c3ccccc3CC4O
InChi:InChI=1S/C22H20O7/c23-17-10-12-3-1-2-4-15(12)16(17)9-13-5-7-18-21(20(13)22(26)27)28-11-14(29-18)6-8-19(24)25/h1-5,7,9,14,17,23H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+/t14-,17+/m1/s1
Definition date:2013-11-14
Last modified:2014-04-16
Release date:2013-11-27
Identifier:(2R)-2-(2-carboxyethyl)-6-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
RVN
RVN
Name:5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:C17 H11 N O5
SMILES:O=C2Nc1ccccc1/C2=Cc3ccc4OCOc4c3C(=O)O
InChi:InChI=1S/C17H11NO5/c19-16-11(10-3-1-2-4-12(10)18-16)7-9-5-6-13-15(23-8-22-13)14(9)17(20)21/h1-7H,8H2,(H,18,19)(H,20,21)/b11-7+
Definition date:2013-12-20
Last modified:2014-04-15
Release date:2014-01-08
Identifier:5-[(E)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
HLR
HLR
Name:1,2-benzoxazol-3-amine
Formula:C7 H6 N2 O
SMILES:n2oc1ccccc1c2N
InChi:InChI=1S/C7H6N2O/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H,(H2,8,9)
Definition date:2013-12-23
Last modified:2014-04-15
Release date:2014-01-08
Identifier:1,2-benzoxazol-3-amine
I2H
I2H
Name:5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
Formula:C19 H22 N4 O3
SMILES:n1cc(c(nc1N)N)Cc3cc(OC)c(OC)c2OC(C=Cc23)C4CC4
InChi:InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m1/s1
Definition date:2009-01-21
Last modified:2014-04-15
Identifier:5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
4DS
4DS
Name:4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid
Formula:C16 H10 N2 O6 S4
SMILES:O=S(=O)(O)c1cc(N=C=S)ccc1C=Cc2ccc(N=C=S)cc2S(=O)(=O)O
InChi:InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+
Definition date:2014-01-16
Last modified:2014-04-15
Release date:2014-03-05
Identifier:5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)ethenyl]benzenesulfonic acid
JNS
JNS
Name:5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid
Formula:C16 H12 O4
SMILES:O=C(O)c1c(ccc2OCOc12)/C=Cc3ccccc3
InChi:InChI=1S/C16H12O4/c17-16(18)14-12(7-6-11-4-2-1-3-5-11)8-9-13-15(14)20-10-19-13/h1-9H,10H2,(H,17,18)/b7-6-
Definition date:2013-12-23
Last modified:2014-04-15
Release date:2014-01-22
Identifier:5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid
NDJ
NDJ
Name:(2R,3S,4R,5S)-N-butyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide
Formula:C11 H22 N2 O4 S
SMILES:S=C(NCCCC)N1C(C(O)C(O)C(O)C1)CO
InChi:InChI=1S/C11H22N2O4S/c1-2-3-4-12-11(18)13-5-8(15)10(17)9(16)7(13)6-14/h7-10,14-17H,2-6H2,1H3,(H,12,18)/t7-,8+,9+,10-/m1/s1
Definition date:2013-07-26
Last modified:2014-04-11
Release date:2014-04-16
Identifier:(2R,3S,4R,5S)-N-butyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide
S0A
S0A
Name:1-[(1R)-1-cyclopropylethyl]-3-phenylurea
Formula:C12 H16 N2 O
SMILES:O=C(Nc1ccccc1)NC(C)C2CC2
InChi:InChI=1S/C12H16N2O/c1-9(10-7-8-10)13-12(15)14-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,13,14,15)/t9-/m1/s1
Definition date:2013-11-05
Last modified:2014-04-11
Release date:2014-04-16
Identifier:1-[(1R)-1-cyclopropylethyl]-3-phenylurea
S0B
S0B
Name:(5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
Formula:C12 H16 N2 S
SMILES:N1=C(SC(C)C1)NCCc2ccccc2
InChi:InChI=1S/C12H16N2S/c1-10-9-14-12(15-10)13-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m1/s1
Definition date:2013-11-06
Last modified:2014-04-11
Release date:2014-04-16
Identifier:(5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
S0C
S0C
Name:2-cyclopentyl-N-(1,3-thiazol-2-yl)acetamide
Formula:C10 H14 N2 O S
SMILES:O=C(Nc1nccs1)CC2CCCC2
InChi:InChI=1S/C10H14N2OS/c13-9(7-8-3-1-2-4-8)12-10-11-5-6-14-10/h5-6,8H,1-4,7H2,(H,11,12,13)
Definition date:2013-11-06
Last modified:2014-04-11
Release date:2014-04-16
Identifier:2-cyclopentyl-N-(1,3-thiazol-2-yl)acetamide
S0D
S0D
Name:2-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazole
Formula:C11 H10 N4
SMILES:n3cc(c1nc2c(n1)cccc2)cn3C
InChi:InChI=1S/C11H10N4/c1-15-7-8(6-12-15)11-13-9-4-2-3-5-10(9)14-11/h2-7H,1H3,(H,13,14)
Definition date:2013-11-06
Last modified:2014-04-11
Release date:2014-04-16
Identifier:2-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazole
S0E
S0E
Name:6-(trifluoromethyl)-1,3-benzothiazol-2-amine
Formula:C8 H5 F3 N2 S
SMILES:FC(F)(F)c1ccc2nc(sc2c1)N
InChi:InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)
Definition date:2013-11-06
Last modified:2014-04-11
Release date:2014-04-16
Identifier:6-(trifluoromethyl)-1,3-benzothiazol-2-amine
S0F
S0F
Name:5-(4-bromobenzyl)-1,3-thiazol-2-amine
Formula:C10 H9 Br N2 S
SMILES:Brc1ccc(cc1)Cc2sc(nc2)N
InChi:InChI=1S/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)
Definition date:2013-11-06
Last modified:2014-04-11
Release date:2014-04-16
Identifier:5-(4-bromobenzyl)-1,3-thiazol-2-amine

223532

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