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YPT
YPT
Name:cis-diamino(diiodo)platinum
Formula:H4 I2 N2 Pt
SMILES:[I-][Pt+2]([I-])(N)N
InChi:InChI=1S/2HI.2H2N.Pt/h2*1H
Definition date:2013-09-18
Last modified:2014-05-30
Release date:2014-06-04
Identifier:diamino(diiodo)platinum
Y9Z
Y9Z
Name:5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
Formula:C14 H22 N6 O12 P2
SMILES:O=P(OCCNC(=O)C)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
InChi:InChI=1S/C14H22N6O12P2/c1-6(21)16-2-3-29-33(25,26)32-34(27,28)30-4-7-9(22)10(23)13(31-7)20-5-17-8-11(20)18-14(15)19-12(8)24/h5,7,9-10,13,22-23H,2-4H2,1H3,(H,16,21)(H,25,26)(H,27,28)(H3,15,18,19,24)/t7-,9-,10-,13-/m1/s1
Definition date:2013-12-27
Last modified:2014-05-30
Release date:2014-06-04
Identifier:5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
XDA
XDA
Name:4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate
Formula:C20 H28 N3 O8 P
SMILES:O=P(O)(O)OCCNC(=O)c1ccc(cc1)COC(=O)NC2C=CCCC2C(=O)N(C)C
InChi:InChI=1S/C20H28N3O8P/c1-23(2)19(25)16-5-3-4-6-17(16)22-20(26)30-13-14-7-9-15(10-8-14)18(24)21-11-12-31-32(27,28)29/h4,6-10,16-17H,3,5,11-13H2,1-2H3,(H,21,24)(H,22,26)(H2,27,28,29)/t16-,17+/m0/s1
Definition date:2014-01-07
Last modified:2014-05-30
Release date:2014-06-04
Identifier:4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate
X4C
X4C
Name:8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine
Formula:C23 H21 N5
SMILES:n2c1cc(ccc1n(c2CCc4nc(c3ncccn34)C)c5ccccc5)C
InChi:InChI=1S/C23H21N5/c1-16-9-10-20-19(15-16)26-22(28(20)18-7-4-3-5-8-18)12-11-21-25-17(2)23-24-13-6-14-27(21)23/h3-10,13-15H,11-12H2,1-2H3
Definition date:2014-03-13
Last modified:2014-05-30
Release date:2014-06-04
Identifier:8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine
X4D
X4D
Name:7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine
Formula:C22 H19 N5
SMILES:n1c(n2ncccc2c1)CCc5nc3cc(ccc3n5c4ccccc4)C
InChi:InChI=1S/C22H19N5/c1-16-9-10-20-19(14-16)25-22(26(20)17-6-3-2-4-7-17)12-11-21-23-15-18-8-5-13-24-27(18)21/h2-10,13-15H,11-12H2,1H3
Definition date:2014-03-13
Last modified:2014-05-30
Release date:2014-06-04
Identifier:7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine
2QC
2QC
Name:1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine
Formula:C9 H9 N3 S
SMILES:n1nscc1c2ccc(cc2)CN
InChi:InChI=1S/C9H9N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5,10H2
Definition date:2014-01-08
Last modified:2014-05-30
Release date:2014-06-04
Identifier:1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine
2V6
2V6
Name:N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Formula:C14 H7 F8 N5
SMILES:FC(F)(F)c1c(F)cc(cc1F)Nc2cc(nc3nc(nn23)C(F)(F)F)C
InChi:InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3
Definition date:2014-02-20
Last modified:2014-05-30
Release date:2014-06-04
Identifier:N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
2VT
2VT
Name:N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide
Formula:C19 H14 N6 O
SMILES:N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c3c4ccccc4nn3
InChi:InChI=1S/C19H14N6O/c20-9-13-4-3-5-14(8-13)11-25-12-15(10-21-25)22-19(26)18-16-6-1-2-7-17(16)23-24-18/h1-8,10,12H,11H2,(H,22,26)(H,23,24)
Definition date:2014-02-27
Last modified:2014-05-30
Release date:2014-06-04
Identifier:N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide
2VU
2VU
Name:N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Formula:C22 H16 N8 O
SMILES:N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c5nnc4cc(c3cnnc3)ccc45
InChi:InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)
Definition date:2014-02-27
Last modified:2014-05-30
Release date:2014-06-04
Identifier:N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
2VV
2VV
Name:N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Formula:C25 H26 N8 O
SMILES:O=C(Nc1cn(nc1)C(c2ccccc2)CCN(C)C)c5nnc4cc(c3cnnc3)ccc45
InChi:InChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m0/s1
Definition date:2014-02-27
Last modified:2014-05-30
Release date:2014-06-04
Identifier:N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
2VW
2VW
Name:N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Formula:C25 H26 N8 O
SMILES:O=C(Nc1cn(nc1)C(c2ccccc2)CCN(C)C)c5nnc4cc(c3cnnc3)ccc45
InChi:InChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m1/s1
Definition date:2014-02-27
Last modified:2014-05-30
Release date:2014-06-04
Identifier:N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
V3L
V3L
Name:2'-O-(5-O-phosphono-alpha-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)
Formula:C15 H23 N5 O14 P2
SMILES:O=P(O)(O)OCC4OC(n1c2ncnc(N)c2nc1)C(OC3OC(C(O)C3O)COP(=O)(O)O)C4O
InChi:InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(9(22)6(32-14)2-31-36(27,28)29)34-15-10(23)8(21)5(33-15)1-30-35(24,25)26/h3-6,8-11,14-15,21-23H,1-2H2,(H2,16,17,18)(H2,24,25,26)(H2,27,28,29)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Definition date:2011-12-21
Last modified:2014-05-29
Identifier:2'-O-(5-O-phosphono-alpha-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)
ZHK
ZHK
Name:(2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
Formula:C20 H15 Cl2 N5 O4 S2
SMILES:N#CC2=C(N=C(SC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)C)NC2=O)c3ccc(Cl)c(Cl)c3
InChi:InChI=1S/C20H15Cl2N5O4S2/c1-10(18(28)25-12-3-5-13(6-4-12)33(24,30)31)32-20-26-17(14(9-23)19(29)27-20)11-2-7-15(21)16(22)8-11/h2-8,10H,1H3,(H,25,28)(H2,24,30,31)(H,26,27,29)/t10-/m1/s1
Definition date:2013-04-05
Last modified:2014-05-29
Release date:2013-05-22
Identifier:(2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
WSD
WSD
Name:6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one
Formula:C10 H13 N5 O2
SMILES:O=C2NC(=NC1=C2N=C(C(=O)C)C(N1)(C)C)N
InChi:InChI=1S/C10H13N5O2/c1-4(16)6-10(2,3)15-7-5(12-6)8(17)14-9(11)13-7/h1-3H3,(H4,11,13,14,15,17)
Definition date:2014-03-20
Last modified:2014-05-23
Release date:2014-05-28
Identifier:6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one
J99
J99
Name:(10R)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one
Formula:C23 H24 F N5 O2
SMILES:Fc3ccc2C(=O)N(Cc1n(nc(c1c4cc(OC(c2c3)C)c(nc4)N)C5CC5)C)C
InChi:InChI=1S/C23H24FN5O2/c1-12-17-9-15(24)6-7-16(17)23(30)28(2)11-18-20(21(13-4-5-13)27-29(18)3)14-8-19(31-12)22(25)26-10-14/h6-10,12-13H,4-5,11H2,1-3H3,(H2,25,26)/t12-/m1/s1
Definition date:2014-03-13
Last modified:2014-05-23
Release date:2014-05-28
Identifier:(10R)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one
2TT
2TT
Name:2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
Formula:C16 H14 Cl N3 O2
SMILES:O=C(Nc1nccc(c1)NC(=O)c2ccccc2Cl)C3CC3
InChi:InChI=1S/C16H14ClN3O2/c17-13-4-2-1-3-12(13)16(22)19-11-7-8-18-14(9-11)20-15(21)10-5-6-10/h1-4,7-10H,5-6H2,(H2,18,19,20,21,22)
Definition date:2014-01-30
Last modified:2014-05-23
Release date:2014-05-28
Identifier:2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
NT4
NT4
Name:N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide
Formula:C27 H30 N6 O3
SMILES:O=C(NC1CCC(N)CC1)c4cc(Oc2ccc(C(=[N@H])N)cc2)cc(Oc3ccc(C(=[N@H])N)cc3)c4
InChi:InChI=1S/C27H30N6O3/c28-19-5-7-20(8-6-19)33-27(34)18-13-23(35-21-9-1-16(2-10-21)25(29)30)15-24(14-18)36-22-11-3-17(4-12-22)26(31)32/h1-4,9-15,19-20H,5-8,28H2,(H3,29,30)(H3,31,32)(H,33,34)/t19-,20-
Definition date:2014-01-22
Last modified:2014-05-23
Release date:2014-05-28
Identifier:N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide
NTX
NTX
Name:N-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylbenzyl)oxy]benzamide
Formula:C29 H34 N6 O3
SMILES:O=C(NC1CCC(N)CC1)c4cc(OCc2cccc(C(=[N@H])N)c2)cc(OCc3cccc(C(=[N@H])N)c3)c4
InChi:InChI=1S/C29H34N6O3/c30-23-7-9-24(10-8-23)35-29(36)22-13-25(37-16-18-3-1-5-20(11-18)27(31)32)15-26(14-22)38-17-19-4-2-6-21(12-19)28(33)34/h1-6,11-15,23-24H,7-10,16-17,30H2,(H3,31,32)(H3,33,34)(H,35,36)/t23-,24-
Definition date:2014-01-22
Last modified:2014-05-23
Release date:2014-05-28
Identifier:N-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylbenzyl)oxy]benzamide
3NZ
3NZ
Name:3'-deoxy-3'-[(O-methyl-L-tyrosyl)amino]adenosine
Formula:C20 H25 N7 O5
SMILES:O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)Cc4ccc(OC)cc4
InChi:InChI=1S/C20H25N7O5/c1-31-11-4-2-10(3-5-11)6-12(21)19(30)26-14-13(7-28)32-20(16(14)29)27-9-25-15-17(22)23-8-24-18(15)27/h2-5,8-9,12-14,16,20,28-29H,6-7,21H2,1H3,(H,26,30)(H2,22,23,24)/t12-,13+,14+,16+,20+/m0/s1
Definition date:2014-05-14
Last modified:2014-05-23
Release date:2014-05-28
Identifier:3'-deoxy-3'-[(O-methyl-L-tyrosyl)amino]adenosine
RBD
RBD
Name:(R,R)-N6,N6-(2,3-dihydroxy-1,4-butadiyl)-2'-deoxyadenosine-5'-monophosphate
Formula:C14 H22 N5 O8 P
SMILES:n3c1c(ncnc1N2CC(O)C(O)C2)n(c3)C4OC(C(O)C4)COP(O)(O)O
InChi:InChI=1S/C14H22N5O8P/c20-7-1-11(27-10(7)4-26-28(23,24)25)19-6-17-12-13(15-5-16-14(12)19)18-2-8(21)9(22)3-18/h5-11,20-25,28H,1-4H2/t7-,8+,9+,10+,11+/m0/s1
Definition date:2014-01-07
Last modified:2014-05-23
Release date:2014-05-28
Identifier:(3R,4R)-1-{9-[(2R,4S,5R)-4-hydroxy-5-{[(trihydroxy-lambda~5~-phosphanyl)oxy]methyl}tetrahydrofuran-2-yl]-9H-purin-6-yl}pyrrolidine-3,4-diol (non-preferred name)
SDE
SDE
Name:(S,S)-N6,N6-(2,3-dihydroxy-1,4-butadiyl)-2'-deoxyadenosine-5'-monophosphate
Formula:C14 H22 N5 O8 P
SMILES:n3c1c(ncnc1N2CC(O)C(O)C2)n(c3)C4OC(C(O)C4)COP(O)(O)O
InChi:InChI=1S/C14H22N5O8P/c20-7-1-11(27-10(7)4-26-28(23,24)25)19-6-17-12-13(15-5-16-14(12)19)18-2-8(21)9(22)3-18/h5-11,20-25,28H,1-4H2/t7-,8-,9-,10+,11+/m0/s1
Definition date:2014-01-07
Last modified:2014-05-23
Release date:2014-05-28
Identifier:(3S,4S)-1-{9-[(2R,4S,5R)-4-hydroxy-5-{[(trihydroxy-lambda~5~-phosphanyl)oxy]methyl}tetrahydrofuran-2-yl]-9H-purin-6-yl}pyrrolidine-3,4-diol (non-preferred name)
SNF
SNF
Name:(N1E, N2E)-N1, N2-bis(pyridine-2-ylmethylene)propane-1,2-diamine, nickel(II) salt
Formula:C15 H16 N4 Ni
SMILES:c5n2c(C=N3CC(N4=Cc1ccccn1[Ni]234)C)ccc5
InChi:InChI=1S/C15H16N4.Ni/c1-13(19-12-15-7-3-5-9-18-15)10-16-11-14-6-2-4-8-17-14
Definition date:2013-06-12
Last modified:2014-05-23
Release date:2014-05-28
Identifier:{N,N'-propane-1,2-diylbis[1-(pyridin-2-yl-kappaN)methanimine-kappaN]}nickel
EFA
EFA
Name:5'-deoxy-2-ethynyl-5'-fluoroadenosine
Formula:C12 H12 F N5 O3
SMILES:FCC3OC(n2cnc1c(nc(C#C)nc12)N)C(O)C3O
InChi:InChI=1S/C12H12FN5O3/c1-2-6-16-10(14)7-11(17-6)18(4-15-7)12-9(20)8(19)5(3-13)21-12/h1,4-5,8-9,12,19-20H,3H2,(H2,14,16,17)/t5-,8-,9-,12-/m1/s1
Definition date:2014-02-18
Last modified:2014-05-23
Release date:2014-05-28
Identifier:5'-deoxy-2-ethynyl-5'-fluoroadenosine
PUW
PUW
Name:N-(PHOSPHONOACETYL)-PUTRESCINE
Formula:C6 H15 N2 O4 P
SMILES:O=C(NCCCCN)CP(=O)(O)O
InChi:InChI=1S/C6H15N2O4P/c7-3-1-2-4-8-6(9)5-13(10,11)12/h1-5,7H2,(H,8,9)(H2,10,11,12)
Definition date:2011-11-21
Last modified:2014-05-22
Identifier:{2-[(4-aminobutyl)amino]-2-oxoethyl}phosphonic acid
IKY
IKY
Name:N-HYDROXY-2-[2-(TRIFLUOROMETHYL)PHENYL]-1,3-OXAZOLE-4-CARBOXAMIDE
Formula:C11 H7 F3 N2 O3
SMILES:FC(F)(F)c1ccccc1c2nc(co2)C(=O)NO
InChi:InChI=1S/C11H7F3N2O3/c12-11(13,14)7-4-2-1-3-6(7)10-15-8(5-19-10)9(17)16-18/h1-5,18H,(H,16,17)
Definition date:2011-11-09
Last modified:2014-05-22
Identifier:N-hydroxy-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

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