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YS3
YS3
Name:(1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Formula:C26 H42 O3
SMILES:OC3C(=C)C(O)CC(=CC=C1/CCCC2(C)C(C(C)CCC(O)(C)C)CCC12)C3
InChi:InChI=1S/C26H42O3/c1-17(12-14-25(3,4)29)21-10-11-22-20(7-6-13-26(21,22)5)9-8-19-15-23(27)18(2)24(28)16-19/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b20-9+/t17-,21-,22+,23-,24-,26-/m1/s1
Definition date:2012-04-23
Last modified:2012-05-18
Identifier:(1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
YS5
YS5
Name:(1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Formula:C32 H54 O3
SMILES:OC3C(=C)C(O)C/C(=CC=C1/CCCC2(C)C(C(C)C(CCCC)CC(O)(CC)CC)CCC12)C3
InChi:InChI=1S/C32H54O3/c1-7-10-12-26(21-32(35,8-2)9-3)22(4)27-16-17-28-25(13-11-18-31(27,28)6)15-14-24-19-29(33)23(5)30(34)20-24/h14-15,22,26-30,33-35H,5,7-13,16-21H2,1-4,6H3/b25-15+/t22-,26+,27-,28+,29-,30-,31-/m1/s1
Definition date:2012-04-23
Last modified:2012-05-18
Identifier:(1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
YSD
YSD
Name:(1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Formula:C28 H46 O3
SMILES:OC3C(=C)C(O)C/C(=CC=C1/CCCC2(C)C(C(C)CCC(O)(CC)CC)CCC12)C3
InChi:InChI=1S/C28H46O3/c1-6-28(31,7-2)16-14-19(3)23-12-13-24-22(9-8-15-27(23,24)5)11-10-21-17-25(29)20(4)26(30)18-21/h10-11,19,23-26,29-31H,4,6-9,12-18H2,1-3,5H3/b22-11+/t19-,23-,24+,25-,26-,27-/m1/s1
Definition date:2012-04-23
Last modified:2012-05-18
Identifier:(1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
W16
W16
Name:5-(2-CHLOROETHYL)-1,3,4-THIADIAZOL-2-AMINE
Formula:C4 H6 Cl N3 S
SMILES:ClCCc1nnc(s1)N
InChi:InChI=1S/C4H6ClN3S/c5-2-1-3-7-8-4(6)9-3/h1-2H2,(H2,6,8)
Definition date:2011-05-03
Last modified:2012-05-18
Identifier:5-(2-chloroethyl)-1,3,4-thiadiazol-2-amine
WHF
WHF
Name:3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE
Formula:C9 H9 N3 O S2
SMILES:O=C(c1sccc1)CCc2nnc(s2)N
InChi:InChI=1S/C9H9N3OS2/c10-9-12-11-8(15-9)4-3-6(13)7-2-1-5-14-7/h1-2,5H,3-4H2,(H2,10,12)
Definition date:2011-05-06
Last modified:2012-05-18
Identifier:3-(5-amino-1,3,4-thiadiazol-2-yl)-1-thiophen-2-ylpropan-1-one
ZIR
ZIR
Name:N-(3-methylbut-2-en-1-yl)adenosine
Formula:C15 H21 N5 O4
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NCC=C(/C)C
InChi:InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
Definition date:2011-05-23
Last modified:2012-05-18
Identifier:N-(3-methylbut-2-en-1-yl)adenosine
YIY
YIY
Name:(1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YLIDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA
Formula:C25 H24 F N5 O2
SMILES:Fc1cccc(c1)N4C(=N/C(=O)Nc3ccc(Oc2cccnc2)cc3)/C=C(N4)C(C)(C)C
InChi:InChI=1S/C25H24FN5O2/c1-25(2,3)22-15-23(31(30-22)19-7-4-6-17(26)14-19)29-24(32)28-18-9-11-20(12-10-18)33-21-8-5-13-27-16-21/h4-16,30H,1-3H3,(H,28,32)/b29-23+
Definition date:2011-05-17
Last modified:2012-05-18
Identifier:1-[(3E)-5-tert-butyl-2-(3-fluorophenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-[4-(pyridin-3-yloxy)phenyl]urea
BX7
BX7
Name:N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide
Formula:C23 H26 I N7 O2 S
SMILES:O=C(NCCCNc1nc(ncc1I)Nc3cccc(NC(=O)N2CCCC2)c3)c4sccc4
InChi:InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)
Definition date:2012-05-14
Last modified:2012-05-18
Identifier:N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide
CSQ
CSQ
Name:O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (R)-phosphorothioate
Formula:C18 H24 N5 O12 P S
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(S)OC4C(OC(N3C(=O)N=C(N)C=C3)C4O)CO
InChi:InChI=1S/C18H24N5O12PS/c19-9-1-3-22(17(29)20-9)16-13(28)14(7(5-24)33-16)35-36(31,37)32-6-8-11(26)12(27)15(34-8)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,37)(H2,19,20,29)(H,21,25,30)/t7-,8-,11-,12-,13-,14-,15-,16-,36-/m1/s1
Definition date:2012-02-28
Last modified:2012-05-18
Identifier:O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (R)-phosphorothioate
CSV
CSV
Name:O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (S)-phosphorothioate
Formula:C18 H24 N5 O12 P S
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(S)OC4C(OC(N3C(=O)N=C(N)C=C3)C4O)CO
InChi:InChI=1S/C18H24N5O12PS/c19-9-1-3-22(17(29)20-9)16-13(28)14(7(5-24)33-16)35-36(31,37)32-6-8-11(26)12(27)15(34-8)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,37)(H2,19,20,29)(H,21,25,30)/t7-,8-,11-,12-,13-,14-,15-,16-,36+/m1/s1
Definition date:2012-03-06
Last modified:2012-05-18
Identifier:O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (S)-phosphorothioate
0OY
0OY
Name:(4-hydroxyphenyl)(morpholin-4-yl)methanone
Formula:C11 H13 N O3
SMILES:O=C(c1ccc(O)cc1)N2CCOCC2
InChi:InChI=1S/C11H13NO3/c13-10-3-1-9(2-4-10)11(14)12-5-7-15-8-6-12/h1-4,13H,5-8H2
Definition date:2012-04-04
Last modified:2012-05-18
Identifier:(4-hydroxyphenyl)(morpholin-4-yl)methanone
0QR
0QR
Name:N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide
Formula:C11 H10 F N3 O2 S
SMILES:O=S(=O)(Nc1nc(ccc1)N)c2ccc(F)cc2
InChi:InChI=1S/C11H10FN3O2S/c12-8-4-6-9(7-5-8)18(16,17)15-11-3-1-2-10(13)14-11/h1-7H,(H3,13,14,15)
Definition date:2012-04-18
Last modified:2012-05-18
Identifier:N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide
0QV
0QV
Name:(4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione
Formula:C14 H16 N2 O S
SMILES:S=C(c2c1ccccc1nc2)N3CCC(O)CC3
InChi:InChI=1S/C14H16N2OS/c17-10-5-7-16(8-6-10)14(18)12-9-15-13-4-2-1-3-11(12)13/h1-4,9-10,15,17H,5-8H2
Definition date:2012-04-18
Last modified:2012-05-18
Identifier:(4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione
0QW
0QW
Name:(2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione
Formula:C11 H13 N O S
SMILES:S=C(c1c(O)cccc1)N2CCCC2
InChi:InChI=1S/C11H13NOS/c13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2
Definition date:2012-04-18
Last modified:2012-05-18
Identifier:(2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione
0QX
0QX
Name:2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine
Formula:C15 H12 N4
SMILES:n4ccc1c(nc(n1)Cc3c2ccccc2nc3)c4
InChi:InChI=1S/C15H12N4/c1-2-4-12-11(3-1)10(8-17-12)7-15-18-13-5-6-16-9-14(13)19-15/h1-6,8-9,17H,7H2,(H,18,19)
Definition date:2012-04-18
Last modified:2012-05-18
Identifier:2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine
0QY
0QY
Name:N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prolinamide
Formula:C21 H21 N5 O
SMILES:O=C(Nc2ccc1nc(nc1c2)Cc4c3ccccc3nc4)C5NCCC5
InChi:InChI=1S/C21H21N5O/c27-21(18-6-3-9-22-18)24-14-7-8-17-19(11-14)26-20(25-17)10-13-12-23-16-5-2-1-4-15(13)16/h1-2,4-5,7-8,11-12,18,22-23H,3,6,9-10H2,(H,24,27)(H,25,26)/t18-/m0/s1
Definition date:2012-04-18
Last modified:2012-05-18
Identifier:N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prolinamide
0R2
0R2
Name:[(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid
Formula:C27 H31 Cl2 N O5
SMILES:O=C(OC(C)(C)C)C(N3C(=O)C(CC(c1cccc(Cl)c1)C3c2ccc(Cl)cc2)CC(=O)O)CC
InChi:InChI=1S/C27H31Cl2NO5/c1-5-22(26(34)35-27(2,3)4)30-24(16-9-11-19(28)12-10-16)21(17-7-6-8-20(29)13-17)14-18(25(30)33)15-23(31)32/h6-13,18,21-22,24H,5,14-15H2,1-4H3,(H,31,32)/t18-,21-,22+,24-/m1/s1
Definition date:2012-04-23
Last modified:2012-05-18
Identifier:[(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid
0R3
0R3
Name:{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
Formula:C25 H29 Cl2 N O4
SMILES:O=C(O)CC3(C(=O)N(C(C(O)C)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3)C
InChi:InChI=1S/C25H29Cl2NO4/c1-4-21(15(2)29)28-23(16-8-10-18(26)11-9-16)20(17-6-5-7-19(27)12-17)13-25(3,24(28)32)14-22(30)31/h5-12,15,20-21,23,29H,4,13-14H2,1-3H3,(H,30,31)/t15-,20+,21-,23+,25+/m0/s1
Definition date:2012-04-23
Last modified:2012-05-18
Identifier:{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
0R4
0R4
Name:N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide
Formula:C33 H26 F N7 O2
SMILES:Fc1cccc(c1)C(=O)NCc2ccc(cc2)n4c5nc(ccc5nc4c3cccnc3N)c6cccc(NC(=O)C)c6
InChi:InChI=1S/C33H26FN7O2/c1-20(42)38-25-8-3-5-22(18-25)28-14-15-29-32(39-28)41(31(40-29)27-9-4-16-36-30(27)35)26-12-10-21(11-13-26)19-37-33(43)23-6-2-7-24(34)17-23/h2-18H,19H2,1H3,(H2,35,36)(H,37,43)(H,38,42)
Definition date:2012-04-25
Last modified:2012-05-18
Identifier:N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide
0RF
0RF
Name:(2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(propan-2-ylamino)propan-1-one
Formula:C24 H32 Cl N5 O2
SMILES:O=C(N3CCN(c1ncnc2c1C(C)CC2O)CC3)C(c4ccc(Cl)cc4)CNC(C)C
InChi:InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1
Definition date:2012-05-02
Last modified:2012-05-18
Identifier:(2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(propan-2-ylamino)propan-1-one
4DU
4DU
Name:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine
Formula:C11 H15 N4 O6 P
SMILES:O=P(O)(O)OCC3OC(n1cnc2c1ccnc2N)CC3O
InChi:InChI=1S/C11H15N4O6P/c12-11-10-6(1-2-13-11)15(5-14-10)9-3-7(16)8(21-9)4-20-22(17,18)19/h1-2,5,7-9,16H,3-4H2,(H2,12,13)(H2,17,18,19)/t7-,8+,9+/m0/s1
Definition date:2012-03-28
Last modified:2012-05-18
Identifier:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine
3T0
3T0
Name:(5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione
Formula:C19 H16 Br N O3 S
SMILES:O=C1S/C(C(=O)N1Cc2ccc(cc2)C)=Cc3cc(Br)ccc3OC
InChi:InChI=1S/C19H16BrNO3S/c1-12-3-5-13(6-4-12)11-21-18(22)17(25-19(21)23)10-14-9-15(20)7-8-16(14)24-2/h3-10H,11H2,1-2H3/b17-10-
Definition date:2011-08-04
Last modified:2012-05-18
Identifier:(5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione
7E9
7E9
Name:1,3-DIHYDROXYPROPAN-2-YL (Z)-TETRADEC-7-ENOATE
Formula:C17 H32 O4
SMILES:O=C(OC(CO)CO)CCCCCC=C/CCCCCC
InChi:InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-16(14-18)15-19/h7-8,16,18-19H,2-6,9-15H2,1H3/b8-7-
Definition date:2011-03-31
Last modified:2012-05-18
Identifier:2-hydroxy-1-(hydroxymethyl)ethyl (7Z)-tetradec-7-enoate
K9H
K9H
Name:{2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosphonic acid)
Formula:C17 H31 N O7 P2
SMILES:O=P(O)(O)C(P(=O)(O)O)Cc1cncc(OCCCCCCCCCC)c1
InChi:InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-10-25-16-11-15(13-18-14-16)12-17(26(19,20)21)27(22,23)24/h11,13-14,17H,2-10,12H2,1H3,(H2,19,20,21)(H2,22,23,24)
Definition date:2011-05-26
Last modified:2012-05-18
Identifier:{2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosphonic acid)
QTP
QTP
Name:3-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7-methyl-3H-imidazo[4,5-b]pyridine
Formula:C12 H18 N3 O12 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ccnc12)C)CC3O
InChi:InChI=1S/C12H18N3O12P3/c1-7-2-3-13-12-11(7)14-6-15(12)10-4-8(16)9(25-10)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6,8-10,16H,4-5H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19)/t8-,9+,10+/m0/s1
Definition date:2012-03-29
Last modified:2012-05-18
Identifier:3-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7-methyl-3H-imidazo[4,5-b]pyridine

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