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UOB
UOB
Name:2'-OMe,4'beta-OMe uridine 5'-(dihydrogen phosphate)
Formula:C11 H17 N2 O10 P
SMILES:C1(OC(C(C1OC)O)(COP(O)(=O)O)OC)N2C(NC(C=C2)=O)=O
InChi:InChI=1S/C11H17N2O10P/c1-20-7-8(15)11(21-2,5-22-24(17,18)19)23-9(7)13-4-3-6(14)12-10(13)16/h3-4,7-9,15H,5H2,1-2H3,(H,12,14,16)(H2,17,18,19)/t7-,8+,9-,11+/m1/s1
Definition date:2018-04-06
Last modified:2018-08-24
Release date:2018-08-29
Identifier:[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-2,4-dimethoxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)
JDS
JDS
Name:6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol
Formula:C23 H25 Cl N4 O2
SMILES:ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O
InChi:InChI=1S/C23H25ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13-14,29-30H,1-7,12H2,(H,25,28)/b26-14-
Definition date:2018-03-28
Last modified:2018-08-24
Release date:2018-08-29
Identifier:6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol
B5T
B5T
Name:4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
Formula:C18 H14 N4 O2 S
SMILES:N[S](=O)(=O)c1ccc(cc1)c2cnc3[nH]cc(c4cccnc4)c3c2
InChi:InChI=1S/C18H14N4O2S/c19-25(23,24)15-5-3-12(4-6-15)14-8-16-17(11-22-18(16)21-10-14)13-2-1-7-20-9-13/h1-11H,(H,21,22)(H2,19,23,24)
Definition date:2017-09-19
Last modified:2018-08-24
Release date:2018-08-29
Identifier:4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
B5Z
B5Z
Name:~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
Formula:C23 H26 N6 O3 S
SMILES:O=C(NCCN1CCOCC1)Nc2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3
InChi:InChI=1S/C23H26N6O3S/c30-20(15-4-5-15)28-23-27-19-7-6-18(26-21(19)33-23)16-2-1-3-17(14-16)25-22(31)24-8-9-29-10-12-32-13-11-29/h1-3,6-7,14-15H,4-5,8-13H2,(H2,24,25,31)(H,27,28,30)
Definition date:2017-09-19
Last modified:2018-08-24
Release date:2018-08-29
Identifier:~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
B6B
B6B
Name:[3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone
Formula:C17 H15 N5 O2
SMILES:COc1ccc(N)cc1c2cnc(N)c(n2)C(=O)c3cccnc3
InChi:InChI=1S/C17H15N5O2/c1-24-14-5-4-11(18)7-12(14)13-9-21-17(19)15(22-13)16(23)10-3-2-6-20-8-10/h2-9H,18H2,1H3,(H2,19,21)
Definition date:2017-09-19
Last modified:2018-08-24
Release date:2018-08-29
Identifier:[3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone
B6H
B6H
Name:~{N}-[4-[[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
Formula:C25 H30 N6 O3 S
SMILES:CCC(=O)Nc1ccc(cc1)C(=O)c2sc(Nc3ccc(cc3OC)N4CCN(C)CC4)nc2N
InChi:InChI=1S/C25H30N6O3S/c1-4-21(32)27-17-7-5-16(6-8-17)22(33)23-24(26)29-25(35-23)28-19-10-9-18(15-20(19)34-3)31-13-11-30(2)12-14-31/h5-10,15H,4,11-14,26H2,1-3H3,(H,27,32)(H,28,29)
Definition date:2017-09-19
Last modified:2018-08-24
Release date:2018-08-29
Identifier:~{N}-[4-[[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
B6N
B6N
Name:1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
Formula:C22 H12 F4 N4 O
SMILES:Fc1ccc(N2C(=O)C=Cc3cnc4ccc(cc4c23)c5c[nH]nc5)c(c1)C(F)(F)F
InChi:InChI=1S/C22H12F4N4O/c23-15-3-5-19(17(8-15)22(24,25)26)30-20(31)6-2-13-9-27-18-4-1-12(7-16(18)21(13)30)14-10-28-29-11-14/h1-11H,(H,28,29)
Definition date:2017-09-19
Last modified:2018-08-24
Release date:2018-08-29
Identifier:1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
B6Q
B6Q
Name:~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
Formula:C24 H28 N6 O2 S
SMILES:CCC(=O)Nc1cccc(c1)C(=O)c2sc(Nc3ccc(cc3)N4CCN(C)CC4)nc2N
InChi:InChI=1S/C24H28N6O2S/c1-3-20(31)26-18-6-4-5-16(15-18)21(32)22-23(25)28-24(33-22)27-17-7-9-19(10-8-17)30-13-11-29(2)12-14-30/h4-10,15H,3,11-14,25H2,1-2H3,(H,26,31)(H,27,28)
Definition date:2017-09-19
Last modified:2018-08-24
Release date:2018-08-29
Identifier:~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
B6Z
B6Z
Name:[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone
Formula:C22 H25 N5 O2 S
SMILES:COc1cc(ccc1Nc2sc(c(N)n2)C(=O)c3ccccc3)N4CCN(C)CC4
InChi:InChI=1S/C22H25N5O2S/c1-26-10-12-27(13-11-26)16-8-9-17(18(14-16)29-2)24-22-25-21(23)20(30-22)19(28)15-6-4-3-5-7-15/h3-9,14H,10-13,23H2,1-2H3,(H,24,25)
Definition date:2017-09-20
Last modified:2018-08-24
Release date:2018-08-29
Identifier:[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone
B7B
B7B
Name:4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide
Formula:C23 H28 N6 O2
SMILES:CN1C(=O)[CH]2CCC[CH]2N(C3CCCC3)c4nc(Nc5ccc(cc5)C(N)=O)ncc14
InChi:InChI=1S/C23H28N6O2/c1-28-19-13-25-23(26-15-11-9-14(10-12-15)20(24)30)27-21(19)29(16-5-2-3-6-16)18-8-4-7-17(18)22(28)31/h9-13,16-18H,2-8H2,1H3,(H2,24,30)(H,25,26,27)/t17-,18+/m0/s1
Definition date:2017-09-20
Last modified:2018-08-24
Release date:2018-08-29
Identifier:4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide
B7W
B7W
Name:3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
Formula:C18 H14 N4
SMILES:Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)c3c2
InChi:InChI=1S/C18H14N4/c19-15-5-1-3-12(7-15)14-8-16-17(11-22-18(16)21-10-14)13-4-2-6-20-9-13/h1-11H,19H2,(H,21,22)
Definition date:2017-09-20
Last modified:2018-08-24
Release date:2018-08-29
Identifier:3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
DQ5
DQ5
Name:2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol
Formula:C23 H26 N4 O2
SMILES:ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccccc24)ccc1O
InChi:InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+
Definition date:2018-01-26
Last modified:2018-08-24
Release date:2018-08-29
Identifier:2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol
E2T
E2T
Name:~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
Formula:C26 H24 N2 O6
SMILES:CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(C)C4=O)C(C)=O
InChi:InChI=1S/C26H24N2O6/c1-5-32-22-9-8-17(15(2)29)14-21(22)18-11-19(24-16(3)34-28(4)26(24)31)13-20(12-18)27-25(30)23-7-6-10-33-23/h6-14H,5H2,1-4H3,(H,27,30)
Definition date:2018-02-14
Last modified:2018-08-24
Release date:2018-08-29
Identifier:~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
E2W
E2W
Name:6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol
Formula:C23 H27 Cl N4 O2
SMILES:ONCc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O
InChi:InChI=1S/C23H27ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13,26,29-30H,1-7,12,14H2,(H,25,28)
Definition date:2018-02-14
Last modified:2018-08-24
Release date:2018-08-29
Identifier:6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol
E3B
E3B
Name:1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone
Formula:C21 H23 F2 N O2
SMILES:CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C)=O
InChi:InChI=1S/C21H23F2NO2/c1-3-26-20-9-8-16(15(2)25)13-19(20)17-6-4-7-18(12-17)24-11-5-10-21(22,23)14-24/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3
Definition date:2018-02-15
Last modified:2018-08-24
Release date:2018-08-29
Identifier:1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone
E3H
E3H
Name:~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
Formula:C27 H26 N2 O6
SMILES:CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O
InChi:InChI=1S/C27H26N2O6/c1-5-29-27(32)25(17(4)35-29)20-12-19(13-21(14-20)28-26(31)24-8-7-11-34-24)22-15-18(16(3)30)9-10-23(22)33-6-2/h7-15H,5-6H2,1-4H3,(H,28,31)
Definition date:2018-02-15
Last modified:2018-08-24
Release date:2018-08-29
Identifier:~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
E3T
E3T
Name:~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
Formula:C26 H24 N2 O5
SMILES:CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4C)C(C)=O
InChi:InChI=1S/C26H24N2O5/c1-5-31-23-9-8-18(16(3)29)14-22(23)19-11-20(25-15(2)28-33-17(25)4)13-21(12-19)27-26(30)24-7-6-10-32-24/h6-14H,5H2,1-4H3,(H,27,30)
Definition date:2018-02-16
Last modified:2018-08-24
Release date:2018-08-29
Identifier:~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
HGV
HGV
Name:2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine
Formula:C12 H20 N5 O11 P3
SMILES:P(=O)(O)(OP(O)(C(C)P(O)(O)=O)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O
InChi:InChI=1S/C12H20N5O11P3/c1-6(29(19,20)21)30(22,23)28-31(24,25)26-3-8-7(18)2-9(27-8)17-5-16-10-11(13)14-4-15-12(10)17/h4-9,18H,2-3H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7-,8+,9+/m0/s1
Definition date:2018-07-02
Last modified:2018-08-17
Release date:2018-08-22
Identifier:2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine
FUE
FUE
Name:2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one
Formula:C32 H36 F N5 O2
SMILES:C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[CH](CN1)CN5Cc6ccccc6C5=O
InChi:InChI=1S/C32H36FN5O2/c1-21-16-36(26(15-34-21)18-37-17-24-6-4-5-7-27(24)31(37)40)19-29(39)38-20-32(2,3)30-28(38)13-23(14-35-30)12-22-8-10-25(33)11-9-22/h4-11,13-14,21,26,34H,12,15-20H2,1-3H3/t21-,26-/m1/s1
Definition date:2018-07-30
Last modified:2018-08-17
Release date:2018-08-22
Identifier:2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one
FUK
FUK
Name:2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone
Formula:C30 H42 F N5 O3
SMILES:C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[CH](O)c4ccc(F)cc4)[CH](CN1)CN5[CH](C)COC[CH]5C
InChi:InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)29-26(36)10-23(11-33-29)28(38)22-6-8-24(31)9-7-22/h6-11,19-21,25,28,32,38H,12-18H2,1-5H3/t19-,20-,21-,25-,28+/m1/s1
Definition date:2018-07-30
Last modified:2018-08-17
Release date:2018-08-22
Identifier:2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone
J3A
J3A
Name:6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
Formula:C21 H25 N7
SMILES:c4c([C@H]=Cc1nc(cc(n1)Nc2nnc(c2)C)N3CCN(C)CC3)cccc4
InChi:InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
Definition date:2018-08-06
Last modified:2018-08-17
Release date:2018-08-22
Identifier:6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
JCT
JCT
Name:biotinylated ruthenium cyclopentadienide
Formula:C29 H28 N5 O5 Ru S
SMILES:O.[Ru]OC(=O)c1cc(N2CCN(CC2)C(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)c5ccccc5n1.C6CCCC6
InChi:InChI=1S/C24H29N5O4S.C5H5.H2O.Ru/c30-21(8-4-3-7-20-22-18(14-34-20)26-24(33)27-22)29-11-9-28(10-12-29)19-13-17(23(31)32)25-16-6-2-1-5-15(16)19
Definition date:2018-01-12
Last modified:2018-08-17
Release date:2018-08-22
GYD
GYD
Name:N~1~-{5-[(3-{[3-(D-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-D-aspartamide
Formula:C29 H52 N10 O6
SMILES:N(C(Cc1c(cc(O)cc1)O)=O)C(C(=O)NCCCCCNCCCNCCCNC(C(N)CCCNC(=N)N)=O)CC(=O)N
InChi:InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m1/s1
Definition date:2018-06-05
Last modified:2018-08-17
Release date:2018-08-22
Identifier:N~1~-{5-[(3-{[3-(D-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-D-aspartamide
GYY
GYY
Name:N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-(naphthalen-1-yl)acetamide
Formula:C22 H34 N4 O
SMILES:c1cc2ccccc2c(c1)CC(=O)NCCCNCCCCNCCCN
InChi:InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)
Definition date:2018-06-05
Last modified:2018-08-17
Release date:2018-08-22
Identifier:N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-(naphthalen-1-yl)acetamide
GZD
GZD
Name:N,N,N-trimethyl-5-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)pentan-1-aminium
Formula:C19 H37 N2
SMILES:C[N+](CCCCCNCC13CC2CC(C1)CC(C2)C3)(C)C
InChi:InChI=1S/C19H37N2/c1-21(2,3)8-6-4-5-7-20-15-19-12-16-9-17(13-19)11-18(10-16)14-19/h16-18,20H,4-15H2,1-3H3/q+1/t16-,17+,18-,19-
Definition date:2018-06-06
Last modified:2018-08-17
Release date:2018-08-22
Identifier:N,N,N-trimethyl-5-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)pentan-1-aminium

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