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33V
33V
Name:(3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid
Formula:C13 H23 N3 O3 S2
SMILES:O=C(O)C1NCC(C(SC1)C2NN3C(C2)CCSC3)CO
InChi:InChI=1S/C13H23N3O3S2/c17-5-8-4-14-11(13(18)19)6-21-12(8)10-3-9-1-2-20-7-16(9)15-10/h8-12,14-15,17H,1-7H2,(H,18,19)/t8-,9+,10-,11+,12+/m1/s1
Definition date:2014-06-13
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid
39G
39G
Name:N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
Formula:C22 H26 N4 O3 S
SMILES:O=S(=O)(N(C)C)c1cc(c(cc1)C)NC(=O)c2c(n(nc2)c3ccccc3)CCC
InChi:InChI=1S/C22H26N4O3S/c1-5-9-21-19(15-23-26(21)17-10-7-6-8-11-17)22(27)24-20-14-18(13-12-16(20)2)30(28,29)25(3)4/h6-8,10-15H,5,9H2,1-4H3,(H,24,27)
Definition date:2014-07-11
Last modified:2015-07-17
Release date:2015-07-22
Identifier:N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
3CQ
3CQ
Name:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid
Formula:C35 H32 F N5 O4 S2
SMILES:O=C(O)c1nc(sc1CCCOc2ccc(C#CCN(C)C)cc2F)N4CCc3cccc(c3C4)C(=O)Nc5nc6ccccc6s5
InChi:InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
Definition date:2014-07-29
Last modified:2015-07-17
Release date:2015-07-22
Identifier:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid
8WS
8WS
Name:(2S)-2,6-diacetamido-N-methyl-hexanamide
Formula:C11 H21 N3 O3
SMILES:CNC(=O)[CH](CCCCNC(C)=O)NC(C)=O
InChi:InChI=1S/C11H21N3O3/c1-8(15)13-7-5-4-6-10(11(17)12-3)14-9(2)16/h10H,4-7H2,1-3H3,(H,12,17)(H,13,15)(H,14,16)/t10-/m0/s1
Definition date:2015-06-22
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(2S)-2,6-diacetamido-N-methyl-hexanamide
713
713
Name:N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
Formula:C20 H19 Cl F N3 O
SMILES:Fc1ccc(c(Cl)c1)CNC(=O)c2ccc(cc2)Cn3nc(cc3C)C
InChi:InChI=1S/C20H19ClFN3O/c1-13-9-14(2)25(24-13)12-15-3-5-16(6-4-15)20(26)23-11-17-7-8-18(22)10-19(17)21/h3-10H,11-12H2,1-2H3,(H,23,26)
Definition date:2014-08-05
Last modified:2015-07-17
Release date:2015-07-22
Identifier:N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
DH6
DH6
Name:CINNAMIDE
Formula:C9 H9 N O
SMILES:NC(=O)C=Cc1ccccc1
InChi:InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+
Definition date:2015-06-03
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(E)-3-phenylprop-2-enamide
I98
I98
Name:{2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Formula:C16 H14 Cl F N2 O4
SMILES:O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(N)cc2F
InChi:InChI=1S/C16H14ClFN2O4/c17-10-2-4-12(14(5-10)24-8-15(21)22)16(23)20-7-9-1-3-11(19)6-13(9)18/h1-6H,7-8,19H2,(H,20,23)(H,21,22)
Definition date:2014-07-31
Last modified:2015-07-17
Release date:2015-07-22
Identifier:{2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
TUL
TUL
Name:2-thioxo-2,3-dihydropyrimidin-4(1H)-one
Formula:C4 H4 N2 O S
SMILES:O=C1C=CNC(=S)N1
InChi:InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Definition date:2014-10-28
Last modified:2015-07-10
Release date:2015-07-15
Identifier:2-thioxo-2,3-dihydropyrimidin-4(1H)-one
K76
K76
Name:(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
Formula:C16 H10 F8 N4 O
SMILES:O=C(C=C/n1nc(nc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC(F)(F)C3
InChi:InChI=1S/C16H10F8N4O/c17-14(18)6-27(7-14)12(29)1-2-28-8-25-13(26-28)9-3-10(15(19,20)21)5-11(4-9)16(22,23)24/h1-5,8H,6-7H2/b2-1+
Definition date:2014-11-07
Last modified:2015-07-10
Release date:2015-07-15
Identifier:(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
2WN
2WN
Name:4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl sulfurofluoridate
Formula:C14 H7 Cl2 F N2 O5 S
SMILES:FS(=O)(=O)Oc3ccc(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)cc3
InChi:InChI=1S/C14H7Cl2FN2O5S/c15-10-5-8(6-11(16)12(10)20)14-19-18-13(23-14)7-1-3-9(4-2-7)24-25(17,21)22/h1-6,20H
Definition date:2014-03-12
Last modified:2015-07-10
Release date:2015-07-15
Identifier:4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl sulfurofluoridate
M59
M59
Name:[(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol
Formula:C13 H17 N5 O
SMILES:n1c(c2ncn(c2nc1)C4CC3(CO)CCC4C3)N
InChi:InChI=1S/C13H17N5O/c14-11-10-12(16-6-15-11)18(7-17-10)9-4-13(5-19)2-1-8(9)3-13/h6-9,19H,1-5H2,(H2,14,15,16)/t8-,9-,13-/m0/s1
Definition date:2015-02-19
Last modified:2015-07-10
Release date:2015-07-15
Identifier:[(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol
3ZQ
3ZQ
Name:(1S,2S)-cyclohexane-1,2-diol
Formula:C6 H12 O2
SMILES:OC1CCCCC1O
InChi:InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m0/s1
Definition date:2014-12-18
Last modified:2015-07-10
Release date:2015-07-15
Identifier:(1S,2S)-cyclohexane-1,2-diol
3ZS
3ZS
Name:(1R,5S)-6-oxabicyclo[3.1.0]hexane
Formula:C5 H8 O
SMILES:O1C2CCCC12
InChi:InChI=1S/C5H8O/c1-2-4-5(3-1)6-4/h4-5H,1-3H2/t4-,5+
Definition date:2014-12-19
Last modified:2015-07-10
Release date:2015-07-15
Identifier:(1R,5S)-6-oxabicyclo[3.1.0]hexane
40O
40O
Name:(1R,2R)-cyclohexane-1,2-diol
Formula:C6 H12 O2
SMILES:OC1CCCCC1O
InChi:InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1
Definition date:2015-01-06
Last modified:2015-07-10
Release date:2015-07-15
Identifier:(1R,2R)-cyclohexane-1,2-diol
48X
48X
Name:3-(phosphonooxy)propanoic acid
Formula:C3 H7 O6 P
SMILES:O=P(OCCC(=O)O)(O)O
InChi:InChI=1S/C3H7O6P/c4-3(5)1-2-9-10(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
Definition date:2015-02-14
Last modified:2015-07-10
Release date:2015-07-15
Identifier:3-(phosphonooxy)propanoic acid
4PF
4PF
Name:(2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine
Formula:C9 H21 N O3
SMILES:COCCOC(C)COCC(C)N
InChi:InChI=1S/C9H21NO3/c1-8(10)6-12-7-9(2)13-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9-/m1/s1
Definition date:2015-05-01
Last modified:2015-07-10
Release date:2015-07-15
Identifier:(2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine
4PK
4PK
Name:N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide
Formula:C34 H51 N7 O7
SMILES:c2c(COC(=O)NC(C(NC(C(C)C)C(=O)NC(C(O)CC(=O)NCCc1ccccc1)CC(C)C)=O)CCONC(=N)N)cccc2
InChi:InChI=1S/C34H51N7O7/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41)/t26-,27-,28-,30-/m0/s1
Definition date:2015-05-01
Last modified:2015-07-10
Release date:2015-07-15
Identifier:N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide
4TO
4TO
Name:(4S)-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
Formula:C26 H20 F3 N5 O2
SMILES:FC(F)(F)c1cc(ccc1)c2ccc3c(n2)N(C4CN3CC4)C(=O)Nc5cc(ccc5)c6ocnc6
InChi:InChI=1S/C26H20F3N5O2/c27-26(28,29)18-5-1-3-16(11-18)21-7-8-22-24(32-21)34(20-9-10-33(22)14-20)25(35)31-19-6-2-4-17(12-19)23-13-30-15-36-23/h1-8,11-13,15,20H,9-10,14H2,(H,31,35)/t20-/m0/s1
Definition date:2015-05-22
Last modified:2015-07-10
Release date:2015-07-15
Identifier:(4S)-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
4TQ
4TQ
Name:(3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
Formula:C26 H22 F3 N5 O2
SMILES:FC(F)(F)c1cc(ccc1)c2ccc3c(n2)N(C(CN3C)C)C(=O)Nc4cc(ccc4)c5ocnc5
InChi:InChI=1S/C26H22F3N5O2/c1-16-14-33(2)22-10-9-21(17-5-3-7-19(11-17)26(27,28)29)32-24(22)34(16)25(35)31-20-8-4-6-18(12-20)23-13-30-15-36-23/h3-13,15-16H,14H2,1-2H3,(H,31,35)/t16-/m0/s1
Definition date:2015-05-22
Last modified:2015-07-10
Release date:2015-07-15
Identifier:(3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
4V8
4V8
Name:1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
Formula:C23 H21 N5 O
SMILES:c5(c1ccncc1)c4CN(C=2C=CN(C(C=2)=O)Cc3ccccc3)CCc4nn5
InChi:InChI=1S/C23H21N5O/c29-22-14-19(8-12-28(22)15-17-4-2-1-3-5-17)27-13-9-21-20(16-27)23(26-25-21)18-6-10-24-11-7-18/h1-8,10-12,14H,9,13,15-16H2,(H,25,26)
Definition date:2015-06-04
Last modified:2015-07-10
Release date:2015-07-15
Identifier:1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
4V9
4V9
Name:3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
Formula:C17 H15 F N4
SMILES:c1(ccccn1)N4Cc3c(c2ccc(F)cc2)nnc3CC4
InChi:InChI=1S/C17H15FN4/c18-13-6-4-12(5-7-13)17-14-11-22(10-8-15(14)20-21-17)16-3-1-2-9-19-16/h1-7,9H,8,10-11H2,(H,20,21)
Definition date:2015-06-04
Last modified:2015-07-10
Release date:2015-07-15
Identifier:3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
4VB
4VB
Name:4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
Formula:C16 H15 N5 O
SMILES:c4(c1ccncc1)c3CN(C=2C=CNC(C=2)=O)CCc3nn4
InChi:InChI=1S/C16H15N5O/c22-15-9-12(3-7-18-15)21-8-4-14-13(10-21)16(20-19-14)11-1-5-17-6-2-11/h1-3,5-7,9H,4,8,10H2,(H,18,22)(H,19,20)
Definition date:2015-06-04
Last modified:2015-07-10
Release date:2015-07-15
Identifier:4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
3VQ
3VQ
Name:5-(pyridin-2-yl)thiophene-2-carboxamide
Formula:C10 H8 N2 O S
SMILES:O=C(c2sc(c1ncccc1)cc2)N
InChi:InChI=1S/C10H8N2OS/c11-10(13)9-5-4-8(14-9)7-3-1-2-6-12-7/h1-6H,(H2,11,13)
Definition date:2014-11-18
Last modified:2015-07-10
Release date:2015-07-15
Identifier:5-(pyridin-2-yl)thiophene-2-carboxamide
3VR
3VR
Name:N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
Formula:C12 H15 N3
SMILES:n1cccn1Cc2ccc(cc2)CNC
InChi:InChI=1S/C12H15N3/c1-13-9-11-3-5-12(6-4-11)10-15-8-2-7-14-15/h2-8,13H,9-10H2,1H3
Definition date:2014-11-18
Last modified:2015-07-10
Release date:2015-07-15
Identifier:N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
6UA
6UA
Name:6-aminopyrimidine-2,4(3H,5H)-dione
Formula:C4 H5 N3 O2
SMILES:O=C1NC(=O)N=C(N)C1
InChi:InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H2,(H3,5,6,7,8,9)
Definition date:2014-10-27
Last modified:2015-07-10
Release date:2015-07-15
Identifier:6-aminopyrimidine-2,4(3H,5H)-dione

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