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E2K
E2K
Name:4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylbutanoic acid
Formula:C14 H18 N8 O5 S
SMILES:Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCCCC(O)=O)nc12
InChi:InChI=1S/C14H18N8O5S/c15-11-8-12(18-5-17-11)22(14(20-8)28-3-1-2-7(23)24)13-10(26)9(25)6(27-13)4-19-21-16/h5-6,9-10,13,25-26H,1-4H2,(H,23,24)(H2,15,17,18)/t6-,9-,10-,13-/m1/s1
Definition date:2018-02-13
Last modified:2019-03-08
Release date:2019-03-13
Identifier:4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylbutanoic acid
E2Q
E2Q
Name:6-nitro-2,3-bis(oxidanylidene)-1,4-dihydrobenzo[f]quinoxaline-7-sulfonamide
Formula:C12 H8 N4 O6 S
SMILES:N[S](=O)(=O)c1cccc2c3NC(=O)C(=O)Nc3cc(c12)[N+]([O-])=O
InChi:InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)
Definition date:2018-02-14
Last modified:2019-03-08
Release date:2019-03-13
Identifier:6-nitro-2,3-bis(oxidanylidene)-1,4-dihydrobenzo[f]quinoxaline-7-sulfonamide
E3K
E3K
Name:azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium
Formula:C14 H20 N9 O4 S2
SMILES:Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O)c(SCC(=O)NCCS)nc12
InChi:InChI=1S/C14H19N9O4S2/c15-11-8-12(19-5-18-11)23(14(21-8)29-4-7(24)17-1-2-28)13-10(26)9(25)6(27-13)3-20-22-16/h5-6,9-10,13,16,25-26H,1-4H2,(H3-,15,17,18,19,24,28)/p+1/t6-,9-,10-,13-/m1/s1
Definition date:2018-02-15
Last modified:2019-03-08
Release date:2019-03-13
Identifier:azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium
E3Q
E3Q
Name:1-cycloheptyl-3-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-4,4-dimethyl-4,5-dihydro- 1H-pyrazol-5-one
Formula:C27 H34 N2 O4
SMILES:COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C
InChi:InChI=1S/C27H34N2O4/c1-27(2)25(28-29(26(27)30)21-12-7-5-6-8-13-21)19-15-16-23(32-4)24(17-19)33-18-20-11-9-10-14-22(20)31-3/h9-11,14-17,21H,5-8,12-13,18H2,1-4H3
Definition date:2018-02-16
Last modified:2019-03-08
Release date:2019-03-13
Identifier:2-cycloheptyl-5-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
E3Z
E3Z
Name:~{N}-[3-[(5-chloranyl-2-phenylazanyl-pyrimidin-4-yl)amino]phenyl]prop-2-enamide
Formula:C19 H16 Cl N5 O
SMILES:Clc1cnc(Nc2ccccc2)nc1Nc3cccc(NC(=O)C=C)c3
InChi:InChI=1S/C19H16ClN5O/c1-2-17(26)22-14-9-6-10-15(11-14)23-18-16(20)12-21-19(25-18)24-13-7-4-3-5-8-13/h2-12H,1H2,(H,22,26)(H2,21,23,24,25)
Definition date:2018-02-16
Last modified:2019-03-08
Release date:2019-03-13
Identifier:~{N}-[3-[(5-chloranyl-2-phenylazanyl-pyrimidin-4-yl)amino]phenyl]prop-2-enamide
E48
E48
Name:6-azanyl-2-[[(1~{R},2~{S},6~{S},9~{R})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one
Formula:C21 H26 N6 O6
SMILES:CC1(C)O[CH]2CO[C]3(CNc4[nH]c5cc6N=C(N)NC(=O)c6cc5n4)OC(C)(C)O[CH]3[CH]2O1
InChi:InChI=1S/C21H26N6O6/c1-19(2)30-13-7-29-21(15(14(13)31-19)32-20(3,4)33-21)8-23-18-25-11-5-9-10(6-12(11)26-18)24-17(22)27-16(9)28/h5-6,13-15H,7-8H2,1-4H3,(H2,23,25,26)(H3,22,24,27,28)/t13-,14-,15+,21+/m1/s1
Definition date:2018-02-17
Last modified:2019-03-08
Release date:2019-03-13
Identifier:6-azanyl-2-[[(1~{R},2~{S},6~{S},9~{R})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one
E4E
E4E
Name:6-azanyl-2-[[(2~{R},3~{S},4~{R},5~{R})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one
Formula:C15 H18 N6 O5
SMILES:CO[CH]1O[CH](CNc2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[CH](O)[CH]1O
InChi:InChI=1S/C15H18N6O5/c1-25-13-11(23)10(22)9(26-13)4-17-15-19-7-2-5-6(3-8(7)20-15)18-14(16)21-12(5)24/h2-3,9-11,13,22-23H,4H2,1H3,(H2,17,19,20)(H3,16,18,21,24)/t9-,10-,11-,13-/m1/s1
Definition date:2018-02-17
Last modified:2019-03-08
Release date:2019-03-13
Identifier:6-azanyl-2-[[(2~{R},3~{S},4~{R},5~{R})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one
E4T
E4T
Name:5-methylcyclohexane-1,1,3,3-tetrol
Formula:C7 H14 O4
SMILES:CC1CC(O)(O)CC(O)(O)C1
InChi:InChI=1S/C7H14O4/c1-5-2-6(8,9)4-7(10,11)3-5/h5,8-11H,2-4H2,1H3
Definition date:2018-02-19
Last modified:2019-03-08
Release date:2019-03-13
Identifier:5-methylcyclohexane-1,1,3,3-tetrol
E7Q
E7Q
Name:~{N}-[(3~{S})-1-(4-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-~{N}-oxidanyl-hexanamide
Formula:C16 H19 Cl N2 O4
SMILES:CCCCCC(=O)N(O)[CH]1CC(=O)N(C1=O)c2ccc(Cl)cc2
InChi:InChI=1S/C16H19ClN2O4/c1-2-3-4-5-14(20)19(23)13-10-15(21)18(16(13)22)12-8-6-11(17)7-9-12/h6-9,13,23H,2-5,10H2,1H3/t13-/m0/s1
Definition date:2018-02-26
Last modified:2019-03-08
Release date:2019-03-13
Identifier:~{N}-[(3~{S})-1-(4-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-~{N}-oxidanyl-hexanamide
EM5
EM5
Name:4-chloranyl-2-(cyclohexylamino)-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
Formula:C15 H22 Cl N3 O4 S
SMILES:N[S](=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl
InChi:InChI=1S/C15H22ClN3O4S/c16-12-9-13(19-10-4-2-1-3-5-10)11(15(21)18-6-7-20)8-14(12)24(17,22)23/h8-10,19-20H,1-7H2,(H,18,21)(H2,17,22,23)
Definition date:2018-03-29
Last modified:2019-03-08
Release date:2019-03-13
Identifier:4-chloranyl-2-(cyclohexylamino)-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
ENN
ENN
Name:~{N}-butyl-2,4-bis(chloranyl)-5-sulfamoyl-benzamide
Formula:C11 H14 Cl2 N2 O3 S
SMILES:CCCCNC(=O)c1cc(c(Cl)cc1Cl)[S](N)(=O)=O
InChi:InChI=1S/C11H14Cl2N2O3S/c1-2-3-4-15-11(16)7-5-10(19(14,17)18)9(13)6-8(7)12/h5-6H,2-4H2,1H3,(H,15,16)(H2,14,17,18)
Definition date:2018-04-02
Last modified:2019-03-08
Release date:2019-03-13
Identifier:~{N}-butyl-2,4-bis(chloranyl)-5-sulfamoyl-benzamide
EOQ
EOQ
Name:4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide
Formula:C16 H18 Cl N3 O4 S
SMILES:N[S](=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
InChi:InChI=1S/C16H18ClN3O4S/c17-13-9-14(20-10-11-4-2-1-3-5-11)12(16(22)19-6-7-21)8-15(13)25(18,23)24/h1-5,8-9,20-21H,6-7,10H2,(H,19,22)(H2,18,23,24)
Definition date:2018-04-05
Last modified:2019-03-08
Release date:2019-03-13
Identifier:4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide
EU1
EU1
Name:(2R)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
Formula:C24 H28 Cl N3 O7 S
SMILES:COc1c(cc(cn1)COc2ccc(cc2)C=3CC(N(CCC(C)(C(NO)=O)S(C)(=O)=O)CC=3)=O)Cl
InChi:InChI=1S/C24H28ClN3O7S/c1-24(23(30)27-31,36(3,32)33)9-11-28-10-8-18(13-21(28)29)17-4-6-19(7-5-17)35-15-16-12-20(25)22(34-2)26-14-16/h4-8,12,14,31H,9-11,13,15H2,1-3H3,(H,27,30)/t24-/m1/s1
Definition date:2018-01-31
Last modified:2019-03-08
Release date:2019-03-13
Identifier:(2R)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
F64
F64
Name:(2S)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
Formula:C24 H28 Cl N3 O7 S
SMILES:COc3ncc(COc2ccc(C1=CCN(C(C1)=O)CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)cc3Cl
InChi:InChI=1S/C24H28ClN3O7S/c1-24(23(30)27-31,36(3,32)33)9-11-28-10-8-18(13-21(28)29)17-4-6-19(7-5-17)35-15-16-12-20(25)22(34-2)26-14-16/h4-8,12,14,31H,9-11,13,15H2,1-3H3,(H,27,30)/t24-/m0/s1
Definition date:2018-03-01
Last modified:2019-03-08
Release date:2019-03-13
Identifier:(2S)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
X27
X27
Name:2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:C27 H33 N7 O2
SMILES:O=C2N(c1cnc(nc1N(c3c2cccc3)C(C)C)Nc4ccc(c(c4)OC)N5CCN(CC5)C)C
InChi:InChI=1S/C27H33N7O2/c1-18(2)34-21-9-7-6-8-20(21)26(35)32(4)23-17-28-27(30-25(23)34)29-19-10-11-22(24(16-19)36-5)33-14-12-31(3)13-15-33/h6-11,16-18H,12-15H2,1-5H3,(H,28,29,30)
Definition date:2018-02-26
Last modified:2019-03-01
Release date:2019-03-06
Identifier:2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
QCY
QCY
Name:2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
Formula:C26 H22 N2 O S2
SMILES:c45sc(C=Cc3cc(C=[C@H]c2sc1ccccc1[n+]2C)ccc3O)[n+](c4cccc5)C
InChi:InChI=1S/C26H21N2OS2/c1-27-20-7-3-5-9-23(20)30-25(27)15-12-18-11-14-22(29)19(17-18)13-16-26-28(2)21-8-4-6-10-24(21)31-26/h3-17H,1-2H3/q+1/p+1
Definition date:2018-10-19
Last modified:2019-03-01
Release date:2019-03-06
Identifier:2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
HG5
HG5
Name:(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one
Formula:C30 H38 N6 O2
SMILES:CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[CH](CC)N(Cc4ccccc4)c3n2)C5CCN(C)CC5
InChi:InChI=1S/C30H38N6O2/c1-5-25-29(37)35(4)26-19-31-30(33-28(26)36(25)20-21-10-8-7-9-11-21)32-24-13-12-23(18-27(24)38-6-2)22-14-16-34(3)17-15-22/h7-13,18-19,22,25H,5-6,14-17,20H2,1-4H3,(H,31,32,33)/t25-/m1/s1
Definition date:2018-12-05
Last modified:2019-03-01
Release date:2019-03-06
Identifier:(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one
HG8
HG8
Name:(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one
Formula:C29 H38 N6 O2 S
SMILES:CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[CH](CC)N(Cc4scc(C)c4)c3n2)C5CCN(C)CC5
InChi:InChI=1S/C29H38N6O2S/c1-6-24-28(36)34(5)25-16-30-29(32-27(25)35(24)17-22-14-19(3)18-38-22)31-23-9-8-21(15-26(23)37-7-2)20-10-12-33(4)13-11-20/h8-9,14-16,18,20,24H,6-7,10-13,17H2,1-5H3,(H,30,31,32)/t24-/m1/s1
Definition date:2018-12-05
Last modified:2019-03-01
Release date:2019-03-06
Identifier:(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one
KVP
KVP
Name:(2R)-2-hydroxy-N,N,N-trimethyl-2-phosphonoethan-1-aminium
Formula:C5 H15 N O4 P
SMILES:C(O)(P(O)(O)=O)C[N+](C)(C)C
InChi:InChI=1S/C5H14NO4P/c1-6(2,3)4-5(7)11(8,9)10/h5,7H,4H2,1-3H3,(H-,8,9,10)/p+1/t5-/m1/s1
Definition date:2019-01-18
Last modified:2019-03-01
Release date:2019-03-06
Identifier:(2R)-2-hydroxy-N,N,N-trimethyl-2-phosphonoethan-1-aminium
KVV
KVV
Name:N,N,N-trimethyl-2-phosphonoethan-1-aminium
Formula:C5 H15 N O3 P
SMILES:C([N+](C)(C)C)CP(O)(O)=O
InChi:InChI=1S/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
Definition date:2019-01-18
Last modified:2019-03-01
Release date:2019-03-06
Identifier:N,N,N-trimethyl-2-phosphonoethan-1-aminium
J3M
J3M
Name:(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid
Formula:C30 H29 N O4
SMILES:c2(c(nc(c1ccccc1)c3ccccc23)c4ccc5c(c4)CCCO5)C(OC(C)(C)C)C(O)=O
InChi:InChI=1S/C30H29NO4/c1-30(2,3)35-28(29(32)33)25-22-13-7-8-14-23(22)26(19-10-5-4-6-11-19)31-27(25)21-15-16-24-20(18-21)12-9-17-34-24/h4-8,10-11,13-16,18,28H,9,12,17H2,1-3H3,(H,32,33)/t28-/m0/s1
Definition date:2018-08-06
Last modified:2019-03-01
Release date:2019-03-06
Identifier:(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid
J3P
J3P
Name:(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid
Formula:C34 H33 N3 O4
SMILES:c3(c(nc(c2cnn(Cc1ccccc1)c2)c4ccccc34)c5ccc6c(c5)CCCO6)C(OC(C)(C)C)C(=O)O
InChi:InChI=1S/C34H33N3O4/c1-34(2,3)41-32(33(38)39)29-26-13-7-8-14-27(26)30(25-19-35-37(21-25)20-22-10-5-4-6-11-22)36-31(29)24-15-16-28-23(18-24)12-9-17-40-28/h4-8,10-11,13-16,18-19,21,32H,9,12,17,20H2,1-3H3,(H,38,39)/t32-/m0/s1
Definition date:2018-08-06
Last modified:2019-03-01
Release date:2019-03-06
Identifier:(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid
9NX
9NX
Name:5-bromanyl-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
Formula:C17 H15 Br N4 O2 S
SMILES:COc1cc(C=Nn2c(SC)nnc2c3ccccc3)c(Br)cc1O
InChi:InChI=1S/C17H15BrN4O2S/c1-24-15-8-12(13(18)9-14(15)23)10-19-22-16(20-21-17(22)25-2)11-6-4-3-5-7-11/h3-10,23H,1-2H3/b19-10+
Definition date:2018-06-11
Last modified:2019-03-01
Release date:2019-03-06
Identifier:5-bromanyl-2-methoxy-4-[(~{E})-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
9YB
9YB
Name:(3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
Formula:C30 H32 N4 O5
SMILES:COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
InChi:InChI=1S/C30H32N4O5/c1-39-27-12-11-21(22-9-5-6-10-23(22)27)18-33-14-13-26-24(19-33)29(32-34(26)15-16-35)30(38)31-25(17-28(36)37)20-7-3-2-4-8-20/h2-12,25,35H,13-19H2,1H3,(H,31,38)(H,36,37)/t25-/m1/s1
Definition date:2017-08-01
Last modified:2019-03-01
Release date:2019-03-06
Identifier:(3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
9D0
9D0
Name:N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
Formula:C23 H30 N4 O2 S
SMILES:CCCCCCCCNCc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3
InChi:InChI=1S/C23H30N4O2S/c1-2-3-4-5-6-7-12-24-13-17-8-10-18(11-9-17)14-25-21(28)19-15-30-23-20(19)22(29)26-16-27-23/h8-11,15-16,24H,2-7,12-14H2,1H3,(H,25,28)(H,26,27,29)
Definition date:2018-03-16
Last modified:2019-03-01
Release date:2019-03-06
Identifier:N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide

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