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XCO
XCO
Name:Co-substituted beta-Keggin
Formula:Co O39 Si W11
SMILES:O.O=[W]1234O[Co]567O[W]89(O1)O[W]%10%11(=O)(O2)O[W]%12%13%14(=O)O[W]%15%16(=O)(O8)O[W]%17%18(=O)(O5)O[W]%19%20(=O)(O6)O[W]%21%22(=O)(O3)O[W]%23%24(=O)(O%19)O[W](=O)(O%17)(O%15)(O%12)[O]%16%18[Si]([O]479)([O]%20%21%23)[O]%10%13[W](=O)(O%11)(O%22)(O%24)O%14
InChi:InChI=1S/Co.O4Si.H2O.34O.11W/c
Definition date:2019-06-03
Last modified:2019-09-13
Release date:2019-09-18
XCU
XCU
Name:Cu-substituted alpha-Keggin
Formula:Cu O39 P W11
SMILES:O=[W]123O[Cu]45O[W]67(=O)O[W]89(=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14(=O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W]%18(=O)(O5)(O[P](=[O]8%10)([O]%12%15%16)[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O)(O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13)O3)O%14
InChi:InChI=1S/Cu.O4P.35O.11W/c
Definition date:2019-05-28
Last modified:2019-09-13
Release date:2019-09-18
HHJ
HHJ
Name:5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine
Formula:C21 H23 N7 O6
SMILES:O=C5N=C(N)Nc1c5ncn1C2OC(C(O)C2O)COC(=O)NCCc4c3ccccc3nc4
InChi:InChI=1S/C21H23N7O6/c22-20-26-17-14(18(31)27-20)25-9-28(17)19-16(30)15(29)13(34-19)8-33-21(32)23-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,24,29-30H,5-6,8H2,(H,23,32)(H3,22,26,27,31)/t13-,15-,16-,19-/m1/s1
Definition date:2014-07-29
Last modified:2019-09-13
Release date:2019-09-18
Identifier:5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine
G4E
G4E
Name:~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine
Formula:C21 H19 N5 O
SMILES:Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccncc4)cc3)c1C
InChi:InChI=1S/C21H19N5O/c1-14-4-3-5-19(15(14)2)23-21-24-20(25-26-21)16-6-8-17(9-7-16)27-18-10-12-22-13-11-18/h3-13H,1-2H3,(H2,23,24,25,26)
Definition date:2018-08-24
Last modified:2019-09-13
Release date:2019-09-18
Identifier:~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine
FU8
FU8
Name:dicarbonyl[bis(cyanide-kappaC)]-mu-(ethanethiolatato-1kappaS:2kappaS)-mu-(ox omethylidene)diiron(2+)
Formula:C7 H4 Fe2 N2 O3 S2
SMILES:O=C1[Fe](SCCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]
InChi:InChI=1S/C2H4S2.2CN.3CO.2Fe/c3-1-2-4
Definition date:2018-07-27
Last modified:2019-09-13
Release date:2019-09-18
622
622
Name:6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
Formula:C21 H19 F2 N5 O
SMILES:c1(cc2c(nc1)ncc2Cc4c(nc(NCc3c(OC)ncc(c3)F)cc4)F)C
InChi:InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26)
Definition date:2018-11-15
Last modified:2019-09-13
Release date:2019-09-18
Identifier:6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
JD8
JD8
Name:5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:C19 H22 N6
SMILES:CN1CCCC[CH]1Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N
InChi:InChI=1S/C19H22N6/c1-24-8-3-2-4-15(24)12-25-9-7-13-5-6-14(10-17(13)25)18-16(11-20)19(21)23-22-18/h5-7,9-10,15H,2-4,8,12H2,1H3,(H3,21,22,23)/t15-/m1/s1
Definition date:2019-02-19
Last modified:2019-09-13
Release date:2019-09-18
Identifier:5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
LFZ
LFZ
Name:2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid
Formula:C16 H10 F6 O2
SMILES:OC(=O)Cc1ccc(cc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C16H10F6O2/c17-15(18,19)12-6-11(7-13(8-12)16(20,21)22)10-3-1-9(2-4-10)5-14(23)24/h1-4,6-8H,5H2,(H,23,24)
Definition date:2019-08-14
Last modified:2019-09-13
Release date:2019-09-18
Identifier:2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid
LQ7
LQ7
Name:N-(3-aminopropyl)-2-[(3-methylphenyl)methoxy]-N-[(thiophen-2-yl)methyl]benzamide
Formula:C23 H26 N2 O2 S
SMILES:C(=O)(c1c(cccc1)OCc2cc(C)ccc2)N(Cc3cccs3)CCCN
InChi:InChI=1S/C23H26N2O2S/c1-18-7-4-8-19(15-18)17-27-22-11-3-2-10-21(22)23(26)25(13-6-12-24)16-20-9-5-14-28-20/h2-5,7-11,14-15H,6,12-13,16-17,24H2,1H3
Definition date:2019-03-08
Last modified:2019-09-13
Release date:2019-09-18
Identifier:N-(3-aminopropyl)-2-[(3-methylphenyl)methoxy]-N-[(thiophen-2-yl)methyl]benzamide
GSR
GSR
Name:2'-DEOXY-N2-(R)STYRENE OXIDE GUANOSINE MONOPHOSPHATE
Formula:C18 H22 N5 O8 P
SMILES:O=C2c3ncn(c3N=C(NC(c1ccccc1)CO)N2)C4OC(C(O)C4)COP(=O)(O)O
InChi:InChI=1S/C18H22N5O8P/c24-7-11(10-4-2-1-3-5-10)20-18-21-16-15(17(26)22-18)19-9-23(16)14-6-12(25)13(31-14)8-30-32(27,28)29/h1-5,9,11-14,24-25H,6-8H2,(H2,27,28,29)(H2,20,21,22,26)/t11-,12-,13+,14+/m0/s1
Definition date:1999-07-08
Last modified:2019-09-13
Identifier:2'-deoxy-N-[(1R)-2-hydroxy-1-phenylethyl]guanosine 5'-(dihydrogen phosphate)
GSS
GSS
Name:2'-DEOXY-N2-(S)STYRENE OXIDE GUANOSINE MONOPHOSPHATE
Formula:C18 H22 N5 O8 P
SMILES:O=C2c3ncn(c3N=C(NC(c1ccccc1)CO)N2)C4OC(C(O)C4)COP(=O)(O)O
InChi:InChI=1S/C18H22N5O8P/c24-7-11(10-4-2-1-3-5-10)20-18-21-16-15(17(26)22-18)19-9-23(16)14-6-12(25)13(31-14)8-30-32(27,28)29/h1-5,9,11-14,24-25H,6-8H2,(H2,27,28,29)(H2,20,21,22,26)/t11-,12+,13-,14-/m1/s1
Definition date:1999-07-08
Last modified:2019-09-13
Identifier:2'-deoxy-N-[(1S)-2-hydroxy-1-phenylethyl]guanosine 5'-(dihydrogen phosphate)
L0Z
L0Z
Name:4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
Formula:C36 H38 N6 O2
SMILES:CN1CCN(CC1)C(=O)c2ccc(cc2)c3[nH]c4ncnc(c5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5C)c4c3
InChi:InChI=1S/C36H38N6O2/c1-23-28(7-6-8-30(23)40-34(43)25-13-15-27(16-14-25)36(2,3)4)32-29-21-31(39-33(29)38-22-37-32)24-9-11-26(12-10-24)35(44)42-19-17-41(5)18-20-42/h6-16,21-22H,17-20H2,1-5H3,(H,40,43)(H,37,38,39)
Definition date:2019-07-12
Last modified:2019-09-13
Release date:2019-09-18
Identifier:4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
KB7
KB7
Name:5'-O-(ethylcarbamoyl)guanosine
Formula:C13 H18 N6 O6
SMILES:N1C(c3c(N=C1N)n(C2C(C(C(COC(=O)NCC)O2)O)O)cn3)=O
InChi:InChI=1S/C13H18N6O6/c1-2-15-13(23)24-3-5-7(20)8(21)11(25-5)19-4-16-6-9(19)17-12(14)18-10(6)22/h4-5,7-8,11,20-21H,2-3H2,1H3,(H,15,23)(H3,14,17,18,22)/t5-,7-,8-,11-/m1/s1
Definition date:2018-11-19
Last modified:2019-09-13
Release date:2019-09-18
Identifier:5'-O-(ethylcarbamoyl)guanosine
KBD
KBD
Name:5'-O-(benzylcarbamoyl)guanosine
Formula:C18 H20 N6 O6
SMILES:N1C(c2c(N=C1N)n(cn2)C4C(C(C(COC(NCc3ccccc3)=O)O4)O)O)=O
InChi:InChI=1S/C18H20N6O6/c19-17-22-14-11(15(27)23-17)21-8-24(14)16-13(26)12(25)10(30-16)7-29-18(28)20-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,25-26H,6-7H2,(H,20,28)(H3,19,22,23,27)/t10-,12-,13-,16-/m1/s1
Definition date:2018-11-19
Last modified:2019-09-13
Release date:2019-09-18
Identifier:5'-O-(benzylcarbamoyl)guanosine
KBJ
KBJ
Name:5'-O-[(2-phenylethyl)carbamoyl]guanosine
Formula:C19 H22 N6 O6
SMILES:C(NCCc1ccccc1)(OCC4OC(n2c3c(nc2)C(NC(=N3)N)=O)C(C4O)O)=O
InChi:InChI=1S/C19H22N6O6/c20-18-23-15-12(16(28)24-18)22-9-25(15)17-14(27)13(26)11(31-17)8-30-19(29)21-7-6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,26-27H,6-8H2,(H,21,29)(H3,20,23,24,28)/t11-,13-,14-,17-/m1/s1
Definition date:2018-11-19
Last modified:2019-09-13
Release date:2019-09-18
Identifier:5'-O-[(2-phenylethyl)carbamoyl]guanosine
KCO
KCO
Name: Co-substituted beta-Keggin
Formula:Co O38 Si W11
SMILES:O=[W]123O[W]456(=O)O[Co]78O[W]9%10%11(=O)O[W]%12%13(=O)(O7)O[W]%14%15(=O)(O4)O[W]%16%17(=O)(O5)O[W]%18%19(=O)(O1)O[W]%20(=O)(O2)(O9)O[W]%21%22(=O)(O%18)O[W]%23(=O)(O%10)(O%12)O[W](=O)(O%14)(O%16)(O%21)[O]%22%23[Si]([O]8%11%13)([O]3%19%20)[O]6%15%17
InChi:InChI=1S/Co.O4Si.34O.11W/c
Definition date:2019-06-03
Last modified:2019-09-13
Release date:2019-09-18
M96
M96
Name:(1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:C7 H14 O5
SMILES:OC[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C7H14O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3-12H,1-2H2/t3-,4+,5-,6-,7+/m1/s1
Definition date:2018-03-06
Last modified:2019-09-13
Release date:2019-09-18
Identifier:(1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
OQ1
OQ1
Name:(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
Formula:C9 H14 F2 N2 O3 S
SMILES:C1(O)C(C(F)F)OC2C(C1O)N=C(S2)NCC
InChi:InChI=1S/C9H14F2N2O3S/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)16-8(3)17-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8-/m1/s1
Definition date:2019-07-02
Last modified:2019-09-13
Release date:2019-09-18
Identifier:(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
9X9
9X9
Name:3,5-bis(azanyl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
Formula:C11 H13 N9 O2
SMILES:COc1ncc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N
InChi:InChI=1S/C11H13N9O2/c1-22-11-16-2-4(3-17-11)5-7(12)19-8(13)6(18-5)9(21)20-10(14)15/h2-3H,1H3,(H4,12,13,19)(H4,14,15,20,21)
Definition date:2018-08-22
Last modified:2019-09-13
Release date:2019-09-18
Identifier:3,5-bis(azanyl)-~{N}-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
9XC
9XC
Name:3,5-bis(azanyl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
Formula:C12 H15 N9 O3
SMILES:COc1ncc(c(OC)n1)c2nc(c(N)nc2N)C(=O)NC(N)=N
InChi:InChI=1S/C12H15N9O3/c1-23-10-4(3-17-12(21-10)24-2)5-7(13)19-8(14)6(18-5)9(22)20-11(15)16/h3H,1-2H3,(H4,13,14,19)(H4,15,16,20,22)
Definition date:2018-08-22
Last modified:2019-09-13
Release date:2019-09-18
Identifier:3,5-bis(azanyl)-~{N}-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
9XF
9XF
Name:3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2-carboxamide
Formula:C14 H13 N7 O2
SMILES:NC(=N)NC(=O)c1nc(c(N)nc1N)c2oc3ccccc3c2
InChi:InChI=1S/C14H13N7O2/c15-11-9(8-5-6-3-1-2-4-7(6)23-8)19-10(12(16)20-11)13(22)21-14(17)18/h1-5H,(H4,15,16,20)(H4,17,18,21,22)
Definition date:2018-08-22
Last modified:2019-09-13
Release date:2019-09-18
Identifier:3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-~{N}-carbamimidoyl-pyrazine-2-carboxamide
AWU
AWU
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
Formula:C15 H24 N2 O16 P2
SMILES:C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1
Definition date:2018-12-04
Last modified:2019-09-13
Release date:2019-09-18
Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
LU8
LU8
Name:4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
Formula:C27 H32 N2 O3
SMILES:COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCN(C)CC4
InChi:InChI=1S/C27H32N2O3/c1-18-23(21-8-6-19(7-9-21)20-10-12-29(2)13-11-20)16-28-17-24(18)22-14-25(30-3)27(32-5)26(15-22)31-4/h6-9,14-17,20H,10-13H2,1-5H3
Definition date:2019-09-05
Last modified:2019-09-13
Release date:2019-09-18
Identifier:4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
NR7
NR7
Name:methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Formula:C29 H30 Cl N5 O4
SMILES:c1c(cc2c(c1)c5cnc(C(CC=CCCC(N2)=O)N4C(CC(c3cccc(Cl)c3)CC4)=O)n5)NC(OC)=O
InChi:InChI=1S/C29H30ClN5O4/c1-39-29(38)32-21-10-11-22-23(16-21)33-26(36)9-4-2-3-8-25(28-31-17-24(22)34-28)35-13-12-19(15-27(35)37)18-6-5-7-20(30)14-18/h2-3,5-7,10-11,14,16-17,19,25H,4,8-9,12-13,15H2,1H3,(H,31,34)(H,32,38)(H,33,36)/b3-2+/t19-,25-/m0/s1
Definition date:2019-05-24
Last modified:2019-09-13
Release date:2019-09-18
Identifier:methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
NRJ
NRJ
Name:methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Formula:C28 H28 Cl N5 O5
SMILES:c3cc(cc4NC(CCC=CCC(N1C(OC(CC1)c2cccc(Cl)c2)=O)c5nc(c34)cn5)=O)NC(OC)=O
InChi:InChI=1S/C28H28ClN5O5/c1-38-27(36)31-19-10-11-20-21(15-19)32-25(35)9-4-2-3-8-23(26-30-16-22(20)33-26)34-13-12-24(39-28(34)37)17-6-5-7-18(29)14-17/h2-3,5-7,10-11,14-16,23-24H,4,8-9,12-13H2,1H3,(H,30,33)(H,31,36)(H,32,35)/b3-2+/t23-,24+/m0/s1
Definition date:2019-05-24
Last modified:2019-09-13
Release date:2019-09-18
Identifier:methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

226707

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