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20U
20U
Name:(2'S,3R,4'S,5'R)-N-(4-carbamoylphenyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
Formula:C30 H29 Cl2 F N4 O3
SMILES:O=C(N)c1ccc(cc1)NC(=O)C5NC(C2(c3c(NC2=O)cc(Cl)cc3)C5c4cccc(Cl)c4F)CC(C)(C)C
InChi:InChI=1S/C30H29Cl2FN4O3/c1-29(2,3)14-22-30(19-12-9-16(31)13-21(19)36-28(30)40)23(18-5-4-6-20(32)24(18)33)25(37-22)27(39)35-17-10-7-15(8-11-17)26(34)38/h4-13,22-23,25,37H,14H2,1-3H3,(H2,34,38)(H,35,39)(H,36,40)/t22-,23-,25+,30+/m0/s1
Definition date:2013-08-13
Last modified:2014-07-11
Release date:2014-07-16
Identifier:(2'S,3R,4'S,5'R)-N-(4-carbamoylphenyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
29G
29G
Name:pyrimido[4,5-d]pyrimidine-2,4-diamine
Formula:C6 H6 N6
SMILES:n1cc2c(nc1)nc(nc2N)N
InChi:InChI=1S/C6H6N6/c7-4-3-1-9-2-10-5(3)12-6(8)11-4/h1-2H,(H4,7,8,9,10,11,12)
Definition date:2013-09-11
Last modified:2014-07-11
Release date:2014-07-16
Identifier:pyrimido[4,5-d]pyrimidine-2,4-diamine
29H
29H
Name:2-aminopyrimido[4,5-d]pyrimidin-4(3H)-one
Formula:C6 H5 N5 O
SMILES:O=C1c2cncnc2N=C(N)N1
InChi:InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)1-8-2-9-4/h1-2H,(H3,7,8,9,10,11,12)
Definition date:2013-09-11
Last modified:2014-07-11
Release date:2014-07-16
Identifier:2-aminopyrimido[4,5-d]pyrimidin-4(3H)-one
7AH
7AH
Name:2-(4-fluorophenyl)-N-(3-piperidin-4-yl-1H-indol-5-yl)ethanamide
Formula:C21 H22 F N3 O
SMILES:Fc1ccc(cc1)CC(=O)Nc2ccc3ncc(c3c2)C4CCNCC4
InChi:InChI=1S/C21H22FN3O/c22-16-3-1-14(2-4-16)11-21(26)25-17-5-6-20-18(12-17)19(13-24-20)15-7-9-23-10-8-15/h1-6,12-13,15,23-24H,7-11H2,(H,25,26)
Definition date:2013-11-25
Last modified:2014-07-10
Release date:2014-07-08
Identifier:2-(4-fluorophenyl)-N-[3-(piperidin-4-yl)-1H-indol-5-yl]acetamide
5C3
5C3
Name:4-(aminomethyl)-N-(benzenesulfonyl)cyclohexanecarboxamide
Formula:C14 H20 N2 O3 S
SMILES:O=S(=O)(c1ccccc1)NC(=O)C2CCC(CN)CC2
InChi:InChI=1S/C14H20N2O3S/c15-10-11-6-8-12(9-7-11)14(17)16-20(18,19)13-4-2-1-3-5-13/h1-5,11-12H,6-10,15H2,(H,16,17)/t11-,12-
Definition date:2013-06-25
Last modified:2014-07-10
Release date:2014-07-08
Identifier:trans-4-(aminomethyl)-N-(phenylsulfonyl)cyclohexanecarboxamide
A6K
A6K
Name:(3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
Formula:C21 H24 Cl2 N2 O2
SMILES:O=C(N2CC(c1ccc(Cl)cc1)C(CO)C2)CC(N)Cc3ccc(Cl)cc3
InChi:InChI=1S/C21H24Cl2N2O2/c22-17-5-1-14(2-6-17)9-19(24)10-21(27)25-11-16(13-26)20(12-25)15-3-7-18(23)8-4-15/h1-8,16,19-20,26H,9-13,24H2/t16-,19-,20-/m1/s1
Definition date:2013-11-25
Last modified:2014-07-10
Release date:2014-07-08
Identifier:(3R)-3-amino-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
BV5
BV5
Name:3-(4-PIPERIDYL)-N-[2-(TRIFLUOROMETHOXY)PHENYL]SULFONYL-PROPANAMIDE
Formula:C15 H19 F3 N2 O4 S
SMILES:FC(F)(F)Oc1ccccc1S(=O)(=O)NC(=O)CCC2CCNCC2
InChi:InChI=1S/C15H19F3N2O4S/c16-15(17,18)24-12-3-1-2-4-13(12)25(22,23)20-14(21)6-5-11-7-9-19-10-8-11/h1-4,11,19H,5-10H2,(H,20,21)
Definition date:2013-06-25
Last modified:2014-07-10
Release date:2014-07-08
Identifier:3-(piperidin-4-yl)-N-{[2-(trifluoromethoxy)phenyl]sulfonyl}propanamide
2M7
2M7
Name:(2S,3R,4S,5S)-2-methyl-5-(phenylethynyl)pyrrolidine-3,4-diol
Formula:C13 H15 N O2
SMILES:C(#Cc1ccccc1)C2NC(C)C(O)C2O
InChi:InChI=1S/C13H15NO2/c1-9-12(15)13(16)11(14-9)8-7-10-5-3-2-4-6-10/h2-6,9,11-16H,1H3/t9-,11-,12+,13-/m0/s1
Definition date:2014-04-17
Last modified:2014-07-10
Release date:2014-07-08
Identifier:(2S,3R,4S,5S)-2-methyl-5-(phenylethynyl)pyrrolidine-3,4-diol
2OX
2OX
Name:(2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol
Formula:C13 H16 N4 O2
SMILES:n2nn(c1ccccc1)cc2C3NC(C)C(O)C3O
InChi:InChI=1S/C13H16N4O2/c1-8-12(18)13(19)11(14-8)10-7-17(16-15-10)9-5-3-2-4-6-9/h2-8,11-14,18-19H,1H3/t8-,11-,12+,13-/m0/s1
Definition date:2014-04-24
Last modified:2014-07-10
Release date:2014-07-08
Identifier:(2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol
TV2
TV2
Name:5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine
Formula:C17 H13 N5 O2
SMILES:O1c2ccc(cc2OC1)Cc5nc3ccccc3c4nc(nn45)N
InChi:InChI=1S/C17H13N5O2/c18-17-20-16-11-3-1-2-4-12(11)19-15(22(16)21-17)8-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H2,18,21)
Definition date:2014-04-03
Last modified:2014-07-03
Release date:2014-07-08
Identifier:5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine
URU
URU
Name:((2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-(2- ((((2R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)- 3,4-dihydroxytetrahydrofuran-2-yl)methyl)amino)-2-oxoethyl)-4- hydroxytetrahydrofuran-2-yl)methyl phosphate
Formula:C20 H26 N5 O14 P
SMILES:O=P(O)(O)OCC2OC(N1C=CC(=O)NC1=O)C(O)C2CC(=O)NCC4OC(N3C(=O)NC(=O)C=C3)C(O)C4O
InChi:InChI=1S/C20H26N5O14P/c26-11-1-3-24(19(32)22-11)17-14(29)8(10(39-17)7-37-40(34,35)36)5-13(28)21-6-9-15(30)16(31)18(38-9)25-4-2-12(27)23-20(25)33/h1-4,8-10,14-18,29-31H,5-7H2,(H,21,28)(H,22,26,32)(H,23,27,33)(H2,34,35,36)/t8-,9-,10-,14-,15-,16-,17-,18-/m1/s1
Definition date:2014-01-07
Last modified:2014-07-03
Release date:2014-07-08
Identifier:{(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-[2-({[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}amino)-2-oxoethyl]-4-hydroxytetrahydrofuran-2-yl}methyl dihydrogen phosphate (non-preferred name)
W2D
W2D
Name:2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide
Formula:C17 H14 N6 O4 S
SMILES:O=S(=O)(N)c1cc2nc(n3nc(nc3c2cc1)N)Cc4ccc5OCOc5c4
InChi:InChI=1S/C17H14N6O4S/c18-17-21-16-11-3-2-10(28(19,24)25)7-12(11)20-15(23(16)22-17)6-9-1-4-13-14(5-9)27-8-26-13/h1-5,7H,6,8H2,(H2,18,22)(H2,19,24,25)
Definition date:2014-04-03
Last modified:2014-07-03
Release date:2014-07-08
Identifier:2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide
2YA
2YA
Name:4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidanyl-quinoline
Formula:C19 H15 Cl N4 O2
SMILES:[O-][n+]4c1c(cccc1)c(OC(c3nnn(c2ccc(Cl)cc2)c3)C)cc4
InChi:InChI=1S/C19H15ClN4O2/c1-13(17-12-23(22-21-17)15-8-6-14(20)7-9-15)26-19-10-11-24(25)18-5-3-2-4-16(18)19/h2-13H,1H3/t13-/m1/s1
Definition date:2014-04-11
Last modified:2014-07-03
Release date:2014-07-08
Identifier:4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinoline 1-oxide
2YM
2YM
Name:6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:C16 H21 N7 O
SMILES:O=C4N=C(N)Nc2c4cc3nc(NCCN1CCCCC1)nc3c2
InChi:InChI=1S/C16H21N7O/c17-15-19-11-9-13-12(8-10(11)14(24)22-15)20-16(21-13)18-4-7-23-5-2-1-3-6-23/h8-9H,1-7H2,(H2,18,20,21)(H3,17,19,22,24)
Definition date:2014-04-17
Last modified:2014-07-03
Release date:2014-07-08
Identifier:6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
2YO
2YO
Name:2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:C16 H20 N6 O
SMILES:O=C4N=CNc2c4cc3nc(NCCN1CCCCC1)nc3c2
InChi:InChI=1S/C16H20N6O/c23-15-11-8-13-14(9-12(11)18-10-19-15)21-16(20-13)17-4-7-22-5-2-1-3-6-22/h8-10H,1-7H2,(H2,17,20,21)(H,18,19,23)
Definition date:2014-04-24
Last modified:2014-07-03
Release date:2014-07-08
Identifier:2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
30V
30V
Name:S-[(2-carbamoylphenyl)selanyl]-L-cysteine
Formula:C10 H12 N2 O3 S Se
SMILES:O=C(O)C(N)CS[Se]c1ccccc1C(=O)N
InChi:InChI=1S/C10H12N2O3SSe/c11-7(10(14)15)5-16-17-8-4-2-1-3-6(8)9(12)13/h1-4,7H,5,11H2,(H2,12,13)(H,14,15)/t7-/m0/s1
Definition date:2014-05-15
Last modified:2014-07-03
Release date:2014-07-08
Identifier:S-[(2-carbamoylphenyl)selanyl]-L-cysteine
31Q
31Q
Name:(4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury
Formula:C10 H11 Hg N O4 S
SMILES:O=C(O)C(N)CS[Hg]c1ccc(C(=O)O)cc1
InChi:InChI=1S/C7H5O2.C3H7NO2S.Hg/c8-7(9)6-4-2-1-3-5-6
Definition date:2014-05-22
Last modified:2014-07-03
Release date:2014-07-08
Identifier:(4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury
MVH
MVH
Name:methyl [4-(methylamino)-4-oxidanylidene-but-2-en-2-yl] hydrogen phosphate
Formula:C6 H12 N O5 P
SMILES:O=P(OC)(OC(=C/C(=O)NC)C)O
InChi:InChI=1S/C6H12NO5P/c1-5(4-6(8)7-2)12-13(9,10)11-3/h4H,1-3H3,(H,7,8)(H,9,10)/b5-4+
Definition date:2012-08-27
Last modified:2014-07-03
Release date:2014-07-08
Identifier:methyl (2E)-4-(methylamino)-4-oxobut-2-en-2-yl hydrogen (S)-phosphate
AE5
AE5
Name:N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid
Formula:C8 H14 N2 O6
SMILES:O=C(O)C(N)CNC(C(=O)O)CCC(=O)O
InChi:InChI=1S/C8H14N2O6/c9-4(7(13)14)3-10-5(8(15)16)1-2-6(11)12/h4-5,10H,1-3,9H2,(H,11,12)(H,13,14)(H,15,16)/t4-,5-/m0/s1
Definition date:2013-08-23
Last modified:2014-07-03
Release date:2014-07-08
Identifier:N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid
T62
T62
Name:5-(2-amino-[1,2,4]triazolo[1,5-c]quinazolin-5-ylmethyl)-benzene-1,3-diol
Formula:C16 H13 N5 O2
SMILES:n1c(n3nc(nc3c2c1cccc2)N)Cc4cc(O)cc(O)c4
InChi:InChI=1S/C16H13N5O2/c17-16-19-15-12-3-1-2-4-13(12)18-14(21(15)20-16)7-9-5-10(22)8-11(23)6-9/h1-6,8,22-23H,7H2,(H2,17,20)
Definition date:2014-04-03
Last modified:2014-07-03
Release date:2014-07-08
Identifier:5-[(2-amino[1,2,4]triazolo[1,5-c]quinazolin-5-yl)methyl]benzene-1,3-diol
G3R
G3R
Name:2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol
Formula:C19 H18 N6 O3
SMILES:O1c2ccc(cc2OC1)Cc5nc3cc(NCCO)ccc3c4nc(nn45)N
InChi:InChI=1S/C19H18N6O3/c20-19-23-18-13-3-2-12(21-5-6-26)9-14(13)22-17(25(18)24-19)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,21,26H,5-6,8,10H2,(H2,20,24)
Definition date:2014-04-03
Last modified:2014-07-03
Release date:2014-07-08
Identifier:2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol
HAJ
HAJ
Name:5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine
Formula:C17 H12 F N5 O2
SMILES:Fc1cccc2nc(n3nc(nc3c12)N)Cc4ccc5OCOc5c4
InChi:InChI=1S/C17H12FN5O2/c18-10-2-1-3-11-15(10)16-21-17(19)22-23(16)14(20-11)7-9-4-5-12-13(6-9)25-8-24-12/h1-6H,7-8H2,(H2,19,22)
Definition date:2014-04-03
Last modified:2014-07-03
Release date:2014-07-08
Identifier:5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine
24E
24E
Name:3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one
Formula:C22 H15 N O3 S
SMILES:O=C1c4c(Oc2ccccc12)c(nc4c3sccc3)Cc5ccc(O)cc5
InChi:InChI=1S/C22H15NO3S/c24-14-9-7-13(8-10-14)12-16-22-19(20(23-16)18-6-3-11-27-18)21(25)15-4-1-2-5-17(15)26-22/h1-11,23-24H,12H2
Definition date:2013-08-27
Last modified:2014-07-03
Release date:2014-07-08
Identifier:3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one
IK9
IK9
Name:2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol
Formula:C19 H17 F N6 O3
SMILES:Fc3cc2N=C(N1C(=NC(=[N@H])N1)c2c(NCCO)c3)Cc4ccc5OCOc5c4
InChi:InChI=1S/C19H17FN6O3/c20-11-7-12(22-3-4-27)17-13(8-11)23-16(26-18(17)24-19(21)25-26)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,22,27H,3-4,6,9H2,(H2,21,25)
Definition date:2014-04-03
Last modified:2014-07-03
Release date:2014-07-08
Identifier:2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol
WWL
WWL
Name:5-(phenylsulfonyl)thiophene-2-sulfonamide
Formula:C10 H9 N O4 S3
SMILES:O=S(=O)(c1sc(cc1)S(=O)(=O)N)c2ccccc2
InChi:InChI=1S/C10H9NO4S3/c11-18(14,15)10-7-6-9(16-10)17(12,13)8-4-2-1-3-5-8/h1-7H,(H2,11,14,15)
Definition date:2013-07-10
Last modified:2014-06-27
Release date:2014-07-02
Identifier:5-(phenylsulfonyl)thiophene-2-sulfonamide

224931

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