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8CP
8CP
Name:2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]cytidine
Formula:C9 H17 N4 O12 P3
SMILES:N1(C=CC(=NC1=O)N)C2OC(C(C2)O)COP(=O)(O)OP(O)(NP(=O)(O)O)=O
InChi:InChI=1S/C9H17N4O12P3/c10-7-1-2-13(9(15)11-7)8-3-5(14)6(24-8)4-23-28(21,22)25-27(19,20)12-26(16,17)18/h1-2,5-6,8,14H,3-4H2,(H,21,22)(H2,10,11,15)(H4,12,16,17,18,19,20)/t5-,6+,8+/m0/s1
Definition date:2017-01-19
Last modified:2017-07-21
Release date:2017-07-26
Identifier:2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]cytidine
8JN
8JN
Name:1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
Formula:C21 H28 N4 O3
SMILES:CCCCN1C(=O)N(C=CCO)c2nc([nH]c2C1=O)C34C[CH]5C[CH](CC3C5)C4
InChi:InChI=1S/C21H28N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h4,6,13-15,26H,2-3,5,7-12H2,1H3,(H,22,23)/b6-4+/t13-,14+,15-,21-
Definition date:2017-02-08
Last modified:2017-07-21
Release date:2017-07-26
Identifier:1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
8K8
8K8
Name:1-butyl-3-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
Formula:C21 H30 N4 O3
SMILES:CCCCN1C(=O)N(CCCO)c2nc([nH]c2C1=O)C34C[CH]5C[CH](CC3C5)C4
InChi:InChI=1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)/t13-,14+,15-,21-
Definition date:2017-02-09
Last modified:2017-07-21
Release date:2017-07-26
Identifier:1-butyl-3-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
93M
93M
Name:(3R,5S,9R,26S)-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-10,14,20-trioxo-26-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name)
Formula:C39 H59 N10 O21 P3 S
SMILES:O=C(NCC(NC(CCCCNC(=O)CSCCNC(CCNC(=O)C(O)C(COP(OP(OCC3C(OP(O)(O)=O)C(C(n1cnc2c(N)ncnc12)O3)O)(O)=O)(O)=O)(C)C)=O)C(=O)O)=O)Cc4ccccc4
InChi:InChI=1S/C39H59N10O21P3S/c1-39(2,20-67-73(64,65)70-72(62,63)66-18-25-32(69-71(59,60)61)31(54)37(68-25)49-22-47-30-34(40)45-21-46-35(30)49)33(55)36(56)43-13-11-26(50)42-14-15-74-19-29(53)41-12-7-6-10-24(38(57)58)48-28(52)17-44-27(51)16-23-8-4-3-5-9-23/h3-5,8-9,21-22,24-25,31-33,37,54-55H,6-7,10-20H2,1-2H3,(H,41,53)(H,42,50)(H,43,56)(H,44,51)(H,48,52)(H,57,58)(H,62,63)(H,64,65)(H2,40,45,46)(H2,59,60,61)/t24-,25+,31+,32+,33-,37+/m0/s1
Definition date:2017-04-03
Last modified:2017-07-21
Release date:2017-07-26
Identifier:(3R,5S,9R,26S)-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-10,14,20-trioxo-26-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name)
93P
93P
Name:(3R,5S,9R,23S)-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-10,14-dioxo-23-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracosan-24-oic acid 3,5-dioxide (non-preferred name)
Formula:C37 H56 N9 O20 P3 S
SMILES:c1cccc(c1)CC(=O)NCC(NC(CCCCSCCNC(=O)CCNC(C(O)C(C)(C)COP(O)(OP(O)(=O)OCC4C(C(C(n3c2ncnc(c2nc3)N)O4)O)OP(O)(O)=O)=O)=O)C(=O)O)=O
InChi:InChI=1S/C37H56N9O20P3S/c1-37(2,19-63-69(60,61)66-68(58,59)62-18-24-30(65-67(55,56)57)29(50)35(64-24)46-21-44-28-32(38)42-20-43-33(28)46)31(51)34(52)40-12-11-25(47)39-13-15-70-14-7-6-10-23(36(53)54)45-27(49)17-41-26(48)16-22-8-4-3-5-9-22/h3-5,8-9,20-21,23-24,29-31,35,50-51H,6-7,10-19H2,1-2H3,(H,39,47)(H,40,52)(H,41,48)(H,45,49)(H,53,54)(H,58,59)(H,60,61)(H2,38,42,43)(H2,55,56,57)/t23-,24+,29+,30+,31-,35+/m0/s1
Definition date:2017-04-03
Last modified:2017-07-21
Release date:2017-07-26
Identifier:(3R,5S,9R,23S)-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-10,14-dioxo-23-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracosan-24-oic acid 3,5-dioxide (non-preferred name)
9A4
9A4
Name:(2Z)-but-2-en-1-ol
Formula:C4 H8 O
SMILES:OC[C@H]=CC
InChi:InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2-
Definition date:2017-04-12
Last modified:2017-07-21
Release date:2017-07-26
Identifier:(2Z)-but-2-en-1-ol
9A7
9A7
Name:(2E)-but-2-en-1-ol
Formula:C4 H8 O
SMILES:OC[C@H]=[C@H]C
InChi:InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2+
Definition date:2017-04-12
Last modified:2017-07-21
Release date:2017-07-26
Identifier:(2E)-but-2-en-1-ol
6TH
6TH
Name:(2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
Formula:C22 H32 Cl N3 O3
SMILES:N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CO
InChi:InChI=1S/C22H32ClN3O3/c23-18-9-8-16(14-27)17(12-18)13-25-21(28)20-7-4-10-26(20)22(29)19(24)11-15-5-2-1-3-6-15/h8-9,12,15,19-20,27H,1-7,10-11,13-14,24H2,(H,25,28)/t19-,20+/m1/s1
Definition date:2016-06-21
Last modified:2017-07-21
Release date:2017-07-26
Identifier:(2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
6XZ
6XZ
Name:4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one
Formula:C21 H22 N2 O5
SMILES:COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c(O)c(O)ccc34
InChi:InChI=1S/C21H22N2O5/c1-27-16-4-2-15(3-5-16)23-10-8-22(9-11-23)13-14-12-19(25)28-21-17(14)6-7-18(24)20(21)26/h2-7,12,24,26H,8-11,13H2,1H3
Definition date:2016-07-22
Last modified:2017-07-21
Release date:2017-07-26
Identifier:4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one
6Y0
6Y0
Name:4-butyl-7,8-bis(oxidanyl)chromen-2-one
Formula:C13 H14 O4
SMILES:CCCCC1=CC(=O)Oc2c(O)c(O)ccc12
InChi:InChI=1S/C13H14O4/c1-2-3-4-8-7-11(15)17-13-9(8)5-6-10(14)12(13)16/h5-7,14,16H,2-4H2,1H3
Definition date:2016-07-22
Last modified:2017-07-21
Release date:2017-07-26
Identifier:4-butyl-7,8-bis(oxidanyl)chromen-2-one
71U
71U
Name:(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide
Formula:C22 H33 Cl N4 O2
SMILES:NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](N)CC3CCCCC3
InChi:InChI=1S/C22H33ClN4O2/c23-18-9-8-16(13-24)17(12-18)14-26-21(28)20-7-4-10-27(20)22(29)19(25)11-15-5-2-1-3-6-15/h8-9,12,15,19-20H,1-7,10-11,13-14,24-25H2,(H,26,28)/t19-,20+/m1/s1
Definition date:2016-08-13
Last modified:2017-07-21
Release date:2017-07-26
Identifier:(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide
9HE
9HE
Name:1-cyclopentyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C17 H17 N7
SMILES:Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5
InChi:InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
Definition date:2017-05-19
Last modified:2017-07-19
Release date:2017-06-28
Identifier:1-cyclopentyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
YTA
YTA
Name:yatakemycin-adenine nucleobase adduct
Formula:C40 H34 N10 O8 S
SMILES:N9=CN(CC7CN(C(c1nc2cc(OC)c(cc2c1)O)=O)c6cc(O)c8nc(C(=O)N3c5c(CC3)c4cc(nc4c(c5O)OC)C(=O)SC)cc8c67)C=%10C(=C9N)N=CN=%10
InChi:InChI=1S/C40H34N10O8S/c1-57-28-10-21-16(7-26(28)51)6-22(45-21)39(55)50-13-17(12-48-15-44-36(41)32-37(48)43-14-42-32)29-20-9-23(46-30(20)27(52)11-25(29)50)38(54)49-5-4-18-19-8-24(40(56)59-3)47-31(19)35(58-2)34(53)33(18)49/h6-11,14-15,17,45-47,51-53H,4-5,12-13,41H2,1-3H3/t17-/m1/s1
Definition date:2017-02-20
Last modified:2017-07-14
Release date:2017-07-19
Identifier:S-methyl 6-[(8R)-8-[(6-amino-3H-purin-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbothioate
7GE
7GE
Name:pentakis(chloranyl)-(1~{H}-indazol-2-ium-2-yl)ruthenium(1-)
Formula:C7 H6 Cl5 N2 Ru
SMILES:Cl[Ru-](Cl)(Cl)(Cl)(Cl)[n+]1[nH]c2ccccc2c1
InChi:InChI=1S/C7H6N2.5ClH.Ru/c1-2-4-7-6(3-1)5-8-9-7
Definition date:2016-10-12
Last modified:2017-07-14
Release date:2017-07-19
Identifier:pentakis(chloranyl)-(1~{H}-indazol-2-ium-2-yl)ruthenium(1-)
9KH
9KH
Name:6-carboxy methyl-4-hydroxy-2-pyridinol
Formula:C8 H9 N O4
SMILES:Cc1c(O)cc(O)nc1CC(O)=O
InChi:InChI=1S/C8H9NO4/c1-4-5(2-8(12)13)9-7(11)3-6(4)10/h3H,2H2,1H3,(H,12,13)(H2,9,10,11)
Definition date:2017-05-30
Last modified:2017-07-14
Release date:2017-07-19
Identifier:2-[3-methyl-4,6-bis(oxidanyl)pyridin-2-yl]ethanoic acid
NV1
NV1
Name:2-azanyl-~{N}-(2,6-dimethylphenyl)-~{N}-propan-2-yl-ethanamide
Formula:C13 H20 N2 O
SMILES:CC(C)N(C(=O)CN)c1c(C)cccc1C
InChi:InChI=1S/C13H20N2O/c1-9(2)15(12(16)8-14)13-10(3)6-5-7-11(13)4/h5-7,9H,8,14H2,1-4H3
Definition date:2017-02-15
Last modified:2017-07-14
Release date:2017-07-19
Identifier:2-azanyl-~{N}-(2,6-dimethylphenyl)-~{N}-propan-2-yl-ethanamide
9XJ
9XJ
Name:3-(3-chlorophenoxy)-1-[(piperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C17 H19 Cl N6 O
SMILES:C1C(CCNC1)Cn2nc(c3c2ncnc3N)Oc4cccc(c4)Cl
InChi:InChI=1S/C17H19ClN6O/c18-12-2-1-3-13(8-12)25-17-14-15(19)21-10-22-16(14)24(23-17)9-11-4-6-20-7-5-11/h1-3,8,10-11,20H,4-7,9H2,(H2,19,21,22)
Definition date:2017-06-22
Last modified:2017-07-14
Release date:2017-07-19
Identifier:3-(3-chlorophenoxy)-1-[(piperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
9XV
9XV
Name:1-tert-butyl-3-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C16 H18 Cl N5
SMILES:c1(ncnc2c1c(nn2C(C)(C)C)Cc3cc(Cl)ccc3)N
InChi:InChI=1S/C16H18ClN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)
Definition date:2017-06-23
Last modified:2017-07-14
Release date:2017-07-19
Identifier:1-tert-butyl-3-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
9ZY
9ZY
Name:2-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid
Formula:C20 H13 Cl N2 O4
SMILES:O=C(c4cc(n3c1OC(C=C(c1c(c2ccccc2)n3)C)=O)ccc4Cl)O
InChi:InChI=1S/C20H13ClN2O4/c1-11-9-16(24)27-19-17(11)18(12-5-3-2-4-6-12)22-23(19)13-7-8-15(21)14(10-13)20(25)26/h2-10H,1H3,(H,25,26)
Definition date:2017-06-30
Last modified:2017-07-14
Release date:2017-07-19
Identifier:2-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid
PJL
PJL
Name:(3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid
Formula:C6 H7 N O4
SMILES:OC=CC(=O)N=CCC(O)=O
InChi:InChI=1S/C6H7NO4/c8-4-2-5(9)7-3-1-6(10)11/h2-4,8H,1H2,(H,10,11)/b4-2+,7-3+
Definition date:2017-05-30
Last modified:2017-07-14
Release date:2017-07-19
Identifier:(3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid
Q9P
Q9P
Name:Azolopyrimidine
Formula:C12 H9 Cl N4 O
SMILES:Oc1n2ncnc2nc(Cl)c1Cc3ccccc3
InChi:InChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7,18H,6H2
Definition date:2016-12-24
Last modified:2017-07-14
Release date:2017-07-19
Identifier:5-chloranyl-6-(phenylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
Q9T
Q9T
Name:2,4-bis(bromanyl)-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol
Formula:C10 H4 Br2 F3 N O2
SMILES:Oc1c(Br)cc(Br)cc1c2onc(c2)C(F)(F)F
InChi:InChI=1S/C10H4Br2F3NO2/c11-4-1-5(9(17)6(12)2-4)7-3-8(16-18-7)10(13,14)15/h1-3,17H
Definition date:2016-12-25
Last modified:2017-07-14
Release date:2017-07-19
Identifier:2,4-bis(bromanyl)-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol
8OB
8OB
Name:4-[3,5-bis(chloranyl)pyridin-2-yl]oxyphenol
Formula:C11 H7 Cl2 N O2
SMILES:Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1
InChi:InChI=1S/C11H7Cl2NO2/c12-7-5-10(13)11(14-6-7)16-9-3-1-8(15)2-4-9/h1-6,15H
Definition date:2017-02-14
Last modified:2017-07-14
Release date:2017-07-19
Identifier:4-[3,5-bis(chloranyl)pyridin-2-yl]oxyphenol
8OE
8OE
Name:4-[3,5-bis(chloranyl)pyridin-2-yl]oxyaniline
Formula:C11 H8 Cl2 N2 O
SMILES:Nc1ccc(Oc2ncc(Cl)cc2Cl)cc1
InChi:InChI=1S/C11H8Cl2N2O/c12-7-5-10(13)11(15-6-7)16-9-3-1-8(14)2-4-9/h1-6H,14H2
Definition date:2017-02-14
Last modified:2017-07-14
Release date:2017-07-19
Identifier:4-[3,5-bis(chloranyl)pyridin-2-yl]oxyaniline
8XT
8XT
Name:~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
Formula:C15 H20 N4 O2
SMILES:CCNC(=O)c1[nH]c2nccc(N3CCOC[CH]3C)c2c1
InChi:InChI=1S/C15H20N4O2/c1-3-16-15(20)12-8-11-13(4-5-17-14(11)18-12)19-6-7-21-9-10(19)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,20)(H,17,18)/t10-/m0/s1
Definition date:2017-03-22
Last modified:2017-07-14
Release date:2017-07-19
Identifier:~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide

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