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XDS
XDS
Name:(5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione
Formula:C6 H6 N4 O5
SMILES:O=C2N=C1N(C(=O)NC1(OO)C(=O)N2)C
InChi:InChI=1S/C6H6N4O5/c1-10-2-6(15-14,9-5(10)13)3(11)8-4(12)7-2/h14H,1H3,(H,9,13)(H,8,11,12)/t6-/m0/s1
Definition date:2014-04-01
Last modified:2014-10-24
Release date:2014-10-29
Identifier:(5S)-5-hydroperoxy-9-methyl-5,7-dihydro-1H-purine-2,6,8(9H)-trione
31O
31O
Name:methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
Formula:C22 H21 Cl N4 O3
SMILES:O=C(OC)C(C)C3N=C(c1c(ccc(OC)c1)n2c(nnc23)C)c4ccc(Cl)cc4
InChi:InChI=1S/C22H21ClN4O3/c1-12(22(28)30-4)19-21-26-25-13(2)27(21)18-10-9-16(29-3)11-17(18)20(24-19)14-5-7-15(23)8-6-14/h5-12,19H,1-4H3/t12-,19+/m1/s1
Definition date:2014-05-20
Last modified:2014-10-24
Release date:2014-10-29
Identifier:methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
31P
31P
Name:methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
Formula:C23 H23 Cl N4 O3
SMILES:O=C(OC)C(CC)C3N=C(c1c(ccc(OC)c1)n2c(nnc23)C)c4ccc(Cl)cc4
InChi:InChI=1S/C23H23ClN4O3/c1-5-17(23(29)31-4)21-22-27-26-13(2)28(22)19-11-10-16(30-3)12-18(19)20(25-21)14-6-8-15(24)9-7-14/h6-12,17,21H,5H2,1-4H3/t17-,21+/m1/s1
Definition date:2014-05-20
Last modified:2014-10-24
Release date:2014-10-29
Identifier:methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
39O
39O
Name:5-amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one
Formula:C10 H13 N3 O
SMILES:O=C2N(c1cc(c(cc1N2C)N)C)C
InChi:InChI=1S/C10H13N3O/c1-6-4-8-9(5-7(6)11)13(3)10(14)12(8)2/h4-5H,11H2,1-3H3
Definition date:2014-07-11
Last modified:2014-10-24
Release date:2014-10-29
Identifier:5-amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one
39R
39R
Name:3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline
Formula:C14 H12 N4
SMILES:n2nc(c1cc(ccc1)N)nc2c3ccccc3
InChi:InChI=1S/C14H12N4/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,15H2,(H,16,17,18)
Definition date:2014-07-11
Last modified:2014-10-24
Release date:2014-10-29
Identifier:3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline
39U
39U
Name:2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one
Formula:C9 H13 N3 O S
SMILES:O=C1NCC(Cc2nc(sc12)N)(C)C
InChi:InChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3-4H2,1-2H3,(H2,10,12)(H,11,13)
Definition date:2014-07-11
Last modified:2014-10-24
Release date:2014-10-29
Identifier:2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one
883
883
Name:1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea
Formula:C19 H16 F N7 O
SMILES:Fc4cc(c1cc3nc(NC(=O)NCC)nc3c(c1)c2ncccn2)cnc4
InChi:InChI=1S/C19H16FN7O/c1-2-22-19(28)27-18-25-15-8-11(12-6-13(20)10-21-9-12)7-14(16(15)26-18)17-23-4-3-5-24-17/h3-10H,2H2,1H3,(H3,22,25,26,27,28)
Definition date:2014-04-01
Last modified:2014-10-24
Release date:2014-10-29
Identifier:1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea
2N8
2N8
Name:(2R)-2-[3-chloro-4-(methylsulfonyl)phenyl]-3-[(1R)-3-oxocyclopentyl]-N-(pyrazin-2-yl)propanamide
Formula:C19 H20 Cl N3 O4 S
SMILES:O=C(Nc1nccnc1)C(c2ccc(c(Cl)c2)S(=O)(=O)C)CC3CC(=O)CC3
InChi:InChI=1S/C19H20ClN3O4S/c1-28(26,27)17-5-3-13(10-16(17)20)15(9-12-2-4-14(24)8-12)19(25)23-18-11-21-6-7-22-18/h3,5-7,10-12,15H,2,4,8-9H2,1H3,(H,22,23,25)/t12-,15+/m0/s1
Definition date:2013-12-09
Last modified:2014-10-24
Release date:2014-10-29
Identifier:(2R)-2-[3-chloro-4-(methylsulfonyl)phenyl]-3-[(1R)-3-oxocyclopentyl]-N-(pyrazin-2-yl)propanamide
2SU
2SU
Name:alpha-(fluoromethyl)-D-tryptophan
Formula:C12 H13 F N2 O2
SMILES:O=C(O)C(N)(CF)Cc2c1ccccc1nc2
InChi:InChI=1S/C12H13FN2O2/c13-7-12(14,11(16)17)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,15H,5,7,14H2,(H,16,17)/t12-/m0/s1
Definition date:2014-01-24
Last modified:2014-10-24
Release date:2014-10-29
Identifier:alpha-(fluoromethyl)-D-tryptophan
2UG
2UG
Name:4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine
Formula:C17 H17 N7
SMILES:n1c(ccnc1Nc2ccncc2)c3cnc(nc3CC4CC4)N
InChi:InChI=1S/C17H17N7/c18-16-21-10-13(15(23-16)9-11-1-2-11)14-5-8-20-17(24-14)22-12-3-6-19-7-4-12/h3-8,10-11H,1-2,9H2,(H2,18,21,23)(H,19,20,22,24)
Definition date:2014-05-08
Last modified:2014-10-24
Release date:2014-10-29
Identifier:4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine
PO6
PO6
Name:2-phenoxyacetamide
Formula:C8 H9 N O2
SMILES:O=C(N)COc1ccccc1
InChi:InChI=1S/C8H9NO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
Definition date:2012-07-19
Last modified:2014-10-24
Release date:2014-10-29
Identifier:2-phenoxyacetamide
R5T
R5T
Name:tert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}carbamate
Formula:C16 H20 N4 O4
SMILES:O=C(OC(C)(C)C)NC(c1ccc(cc1)n2nccc2)C(=O)NO
InChi:InChI=1S/C16H20N4O4/c1-16(2,3)24-15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21)/t13-/m0/s1
Definition date:2014-09-05
Last modified:2014-10-24
Release date:2014-10-29
Identifier:tert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}carbamate
R5V
R5V
Name:N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide
Formula:C16 H20 N4 O3
SMILES:O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)C(C)(C)C
InChi:InChI=1S/C16H20N4O3/c1-16(2,3)15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21)/t13-/m1/s1
Definition date:2014-09-05
Last modified:2014-10-24
Release date:2014-10-29
Identifier:N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide
R5X
R5X
Name:3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
Formula:C18 H17 N5 O3
SMILES:O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)c3cccc(N)c3
InChi:InChI=1S/C18H17N5O3/c19-14-4-1-3-13(11-14)17(24)21-16(18(25)22-26)12-5-7-15(8-6-12)23-10-2-9-20-23/h1-11,16,26H,19H2,(H,21,24)(H,22,25)/t16-/m1/s1
Definition date:2014-09-12
Last modified:2014-10-24
Release date:2014-10-29
Identifier:3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
3MW
3MW
Name:4-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
Formula:C18 H17 N5 O3
SMILES:O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)c3ccc(N)cc3
InChi:InChI=1S/C18H17N5O3/c19-14-6-2-13(3-7-14)17(24)21-16(18(25)22-26)12-4-8-15(9-5-12)23-11-1-10-20-23/h1-11,16,26H,19H2,(H,21,24)(H,22,25)/t16-/m1/s1
Definition date:2014-09-24
Last modified:2014-10-24
Release date:2014-10-29
Identifier:4-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
3P2
3P2
Name:N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine
Formula:C21 H23 N5 O
SMILES:n1ccn2c(NC(C)(C)C)c(nc2c1)c4ccc(c3c(onc3C)C)cc4
InChi:InChI=1S/C21H23N5O/c1-13-18(14(2)27-25-13)15-6-8-16(9-7-15)19-20(24-21(3,4)5)26-11-10-22-12-17(26)23-19/h6-12,24H,1-5H3
Definition date:2014-09-30
Last modified:2014-10-24
Release date:2014-10-29
Identifier:N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine
3SO
3SO
Name:{5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
Formula:C19 H19 N2 O6 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1C=CC(=O)Cc3c2ccccc2nc3)C
InChi:InChI=1S/C19H19N2O6P/c1-12-19(23)17(14(10-20-12)11-27-28(24,25)26)7-6-15(22)8-13-9-21-18-5-3-2-4-16(13)18/h2-7,9-10,21,23H,8,11H2,1H3,(H2,24,25,26)/b7-6+
Definition date:2014-10-20
Last modified:2014-10-24
Release date:2014-10-29
Identifier:{5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
4BN
4BN
Name:3-oxo-4-pregnene-20-carboxyl-Coenzyme A
Formula:C43 H66 N7 O18 P3 S
SMILES:O=C7C=C6CCC5C(CCC1(C)C5CCC1C(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O)C)C6(C)CC7
InChi:InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1
Definition date:2014-10-15
Last modified:2014-10-24
Release date:2014-10-29
Identifier:S-{(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name)
2FC
2FC
Name:N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide
Formula:C23 H28 N4 O2
SMILES:O=C(N1CCN(C)CC1)Nc2cc4c(cc2)CCCC4NC(=O)c3ccccc3
InChi:InChI=1S/C23H28N4O2/c1-26-12-14-27(15-13-26)23(29)24-19-11-10-17-8-5-9-21(20(17)16-19)25-22(28)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,24,29)(H,25,28)/t21-/m1/s1
Definition date:2014-03-25
Last modified:2014-10-24
Release date:2014-10-29
Identifier:N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide
2FZ
2FZ
Name:(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbamate
Formula:C25 H29 F N4 O5
SMILES:Fc1ccc(cc1)C(=O)NC4c5cc(N2CCN(CC2)C3COC3)ccc5OCC4OC(=O)NC
InChi:InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1
Definition date:2014-03-25
Last modified:2014-10-24
Release date:2014-10-29
Identifier:(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbamate
XG1
XG1
Name:2-butyl-2H-pyrazolo[3,4-c]quinolin-4-amine
Formula:C14 H16 N4
SMILES:n2c3c(c1cn(nc1c2N)CCCC)cccc3
InChi:InChI=1S/C14H16N4/c1-2-3-8-18-9-11-10-6-4-5-7-12(10)16-14(15)13(11)17-18/h4-7,9H,2-3,8H2,1H3,(H2,15,16)
Definition date:2014-05-19
Last modified:2014-10-17
Release date:2014-10-22
Identifier:2-butyl-2H-pyrazolo[3,4-c]quinolin-4-amine
1P0
1P0
Name:2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]triethanol
Formula:C15 H24 N10 O3
SMILES:OCCn1nnc(c1)CN(Cc2nnn(c2)CCO)Cc3nnn(c3)CCO
InChi:InChI=1S/C15H24N10O3/c26-4-1-23-10-13(16-19-23)7-22(8-14-11-24(2-5-27)20-17-14)9-15-12-25(3-6-28)21-18-15/h10-12,26-28H,1-9H2
Definition date:2013-04-18
Last modified:2014-10-17
Release date:2014-10-22
Identifier:2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]triethanol
1P4
1P4
Name:3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol
Formula:C18 H30 N10 O3
SMILES:OCCCn1nnc(c1)CN(Cc2nnn(c2)CCCO)Cc3nnn(c3)CCCO
InChi:InChI=1S/C18H30N10O3/c29-7-1-4-26-13-16(19-22-26)10-25(11-17-14-27(23-20-17)5-2-8-30)12-18-15-28(24-21-18)6-3-9-31/h13-15,29-31H,1-12H2
Definition date:2013-04-18
Last modified:2014-10-17
Release date:2014-10-22
Identifier:3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol
1TT
1TT
Name:(8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one
Formula:C19 H23 Cl F3 N5 O2
SMILES:FC(F)(F)C3N(C2N=C(N1C(COCC1)C)CC(=O)N2CC3)Cc4cc(Cl)cnc4
InChi:InChI=1S/C19H23ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6,8-9,12,15,18H,2-5,7,10-11H2,1H3/t12-,15+,18+/m1/s1
Definition date:2014-02-14
Last modified:2014-10-17
Release date:2014-10-22
Identifier:(8S,9aS)-9-[(5-chloropyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-3,6,7,8,9,9a-hexahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
0V0
0V0
Name:(2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium
Formula:C21 H21 N2 O2
SMILES:O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH3+])CC
InChi:InChI=1S/C21H20N2O2/c1-2-24-21-13-20(8-7-18(21)14-22)25-11-3-4-16-5-6-17-9-10-23-15-19(17)12-16/h5-10,12-13,15H,2,11,14,22H2,1H3/p+1
Definition date:2014-05-21
Last modified:2014-10-17
Release date:2014-10-22
Identifier:(2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium

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