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T1C
T1C
Name:TIGECYCLINE
Formula:C29 H41 N5 O8
SMILES:O=C2C1=C(O)C4(O)C(=O)C(=C(O)C(C4CC1Cc3c2c(O)c(NC(=O)CNC(C)(C)C)cc3[NH+](C)C)[NH+](C)C)C(=O)N
InChi:InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/p+2/t12-,14-,21-,29-/m0/s1
Definition date:2011-11-07
Last modified:2014-09-05
Release date:2012-11-16
Identifier:(1S,4aS,11aR,12aS)-8-[(N-tert-butylglycyl)amino]-3-carbamoyl-2,4a,5,7-tetrahydroxy-N,N,N',N'-tetramethyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracene-1,10-diaminium
T7Z
T7Z
Name:4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile
Formula:C21 H23 N7 O3 S2
SMILES:O=S(=O)(N1CCOCC1)c2c(ccc(c2)Nc3ncc(C#N)c(n3)C=4S/C(=N/C)NC=4C)C
InChi:InChI=1S/C21H23N7O3S2/c1-13-4-5-16(10-17(13)33(29,30)28-6-8-31-9-7-28)26-20-24-12-15(11-22)18(27-20)19-14(2)25-21(23-3)32-19/h4-5,10,12H,6-9H2,1-3H3,(H,23,25)(H,24,26,27)
Definition date:2012-10-02
Last modified:2014-09-05
Release date:2013-01-04
Identifier:4-[(2E)-4-methyl-2-(methylimino)-2,3-dihydro-1,3-thiazol-5-yl]-2-{[4-methyl-3-(morpholin-4-ylsulfonyl)phenyl]amino}pyrimidine-5-carbonitrile
C6W
C6W
Name:3-Cyclohexyl-1-Propylphosphocholine
Formula:C14 H24 N O4 P
SMILES:[O-]P(=O)(OCC[N+](C)(C)C)OCCCc1ccccc1
InChi:InChI=1S/C14H24NO4P/c1-15(2,3)11-13-19-20(16,17)18-12-7-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3
Definition date:2012-10-29
Last modified:2014-09-05
Release date:2013-10-30
Identifier:3-phenylpropyl 2-(trimethylammonio)ethyl phosphate
TG0
TG0
Name:(2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
Formula:C24 H26 N4 O3 S
SMILES:O=C(c1cccc(N)c1C)N2CC(O)CC2C(=O)NCc4ccc(c3scnc3C)cc4
InChi:InChI=1S/C24H26N4O3S/c1-14-19(4-3-5-20(14)25)24(31)28-12-18(29)10-21(28)23(30)26-11-16-6-8-17(9-7-16)22-15(2)27-13-32-22/h3-9,13,18,21,29H,10-12,25H2,1-2H3,(H,26,30)/t18-,21+/m1/s1
Definition date:2012-09-05
Last modified:2014-09-05
Release date:2012-10-19
Identifier:(4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
TR0
TR0
Name:(4R)-N-(BIPHENYL-4-YLMETHYL)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE
Formula:C24 H25 N3 O4
SMILES:O=C(N3C(C(=O)NCc2ccc(c1ccccc1)cc2)CC(O)C3)Cc4onc(c4)C
InChi:InChI=1S/C24H25N3O4/c1-16-11-21(31-26-16)13-23(29)27-15-20(28)12-22(27)24(30)25-14-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-11,20,22,28H,12-15H2,1H3,(H,25,30)/t20-,22+/m1/s1
Definition date:2011-07-06
Last modified:2014-09-05
Identifier:(4R)-N-(biphenyl-4-ylmethyl)-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-L-prolinamide
TVP
TVP
Name:(2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE
Formula:C12 H15 N O
SMILES:O=C(N2c1ccccc1CCC2C)C
InChi:InChI=1S/C12H15NO/c1-9-7-8-11-5-3-4-6-12(11)13(9)10(2)14/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
Definition date:2011-11-26
Last modified:2014-09-05
Identifier:1-[(2S)-2-methyl-3,4-dihydroquinolin-1(2H)-yl]ethanone
J82
J82
Name:2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE
Formula:C19 H22 N4 O3
SMILES:O=C1C=C(N=C(N1)CC(=O)N3c2ccccc2CC3C)N4CCOCC4
InChi:InChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)/t13-/m0/s1
Definition date:2013-03-22
Last modified:2014-09-05
Release date:2014-01-15
Identifier:2-{2-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-2-oxoethyl}-6-(morpholin-4-yl)pyrimidin-4(3H)-one
UCK
UCK
Name:(2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:C19 H18 Cl2 N2 O3
SMILES:O=C(c1ccccc1Cl)N3C(C(=O)NCc2ccc(Cl)cc2)CC(O)C3
InChi:InChI=1S/C19H18Cl2N2O3/c20-13-7-5-12(6-8-13)10-22-18(25)17-9-14(24)11-23(17)19(26)15-3-1-2-4-16(15)21/h1-8,14,17,24H,9-11H2,(H,22,25)/t14-,17+/m1/s1
Definition date:2012-08-31
Last modified:2014-09-05
Release date:2012-10-19
Identifier:(4R)-1-(2-chlorobenzoyl)-N-(4-chlorobenzyl)-4-hydroxy-L-prolinamide
AA0
AA0
Name:N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide
Formula:C30 H33 N7 O3
SMILES:O=C2c6cc(N1CCN(C)CC1)ccc6N=CN2c3c(ccc(c3)NC(=O)c4cc(ncc4)N5CCOCC5)C
InChi:InChI=1S/C30H33N7O3/c1-21-3-4-23(33-29(38)22-7-8-31-28(17-22)36-13-15-40-16-14-36)18-27(21)37-20-32-26-6-5-24(19-25(26)30(37)39)35-11-9-34(2)10-12-35/h3-8,17-20H,9-16H2,1-2H3,(H,33,38)
Definition date:2011-11-30
Last modified:2014-09-05
Identifier:N-{4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]phenyl}-2-(morpholin-4-yl)pyridine-4-carboxamide
AAV
AAV
Name:N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxo-quinazolin-3-yl]benzamide
Formula:C24 H24 N6 O3
SMILES:O=C(c4ccc(c(N3C=Nc2ccc(N1CCN(C)CC1)cc2C3=O)c4)C)Nc5nocc5
InChi:InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)26-22-7-12-33-27-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,26,27,31)
Definition date:2011-12-01
Last modified:2014-09-05
Identifier:4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]-N-(1,2-oxazol-3-yl)benzamide
1GH
1GH
Name:7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE
Formula:C23 H21 N5 O3
SMILES:O=C3Nc2cnc1cc(c(OC)cc1c2N3C(c4ncccc4)C)c5c(onc5C)C
InChi:InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
Definition date:2011-08-25
Last modified:2014-09-05
Identifier:7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-(pyridin-2-yl)ethyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one
8Y6
8Y6
Name:4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazolin-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
Formula:C25 H14 F2 N4 O5
SMILES:O=C1c2cc(c(F)cc2N=CN1)Cn4c(c(c5c3occc3c(F)cc45)C6=CC=CNC6=O)C(=O)O
InChi:InChI=1S/C25H14F2N4O5/c26-15-7-17-14(24(33)30-10-29-17)6-11(15)9-31-18-8-16(27)12-3-5-36-22(12)20(18)19(21(31)25(34)35)13-2-1-4-28-23(13)32/h1-8,10H,9H2,(H,28,32)(H,34,35)(H,29,30,33)
Definition date:2012-10-24
Last modified:2014-09-05
Release date:2013-10-09
Identifier:4-fluoro-6-[(7-fluoro-4-oxo-3,4-dihydroquinazolin-6-yl)methyl]-8-(2-oxo-1,2-dihydropyridin-3-yl)-6H-furo[2,3-e]indole-7-carboxylic acid
91F
91F
Name:2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one
Formula:C15 H12 N2 O S
SMILES:O=C2c3ccccc3N=C(c1ccc(SC)cc1)N2
InChi:InChI=1S/C15H12N2OS/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)
Definition date:2013-06-20
Last modified:2014-09-05
Release date:2013-10-30
Identifier:2-[4-(methylsulfanyl)phenyl]quinazolin-4(3H)-one
992
992
Name:5-[[6-chloranyl-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-benzoic acid
Formula:C24 H18 Cl N3 O3
SMILES:O=C(O)c5cc(Oc4nc3cc(c1cc2c(cc1)n(cc2)C)c(Cl)cc3n4)ccc5C
InChi:InChI=1S/C24H18ClN3O3/c1-13-3-5-16(10-17(13)23(29)30)31-24-26-20-11-18(19(25)12-21(20)27-24)14-4-6-22-15(9-14)7-8-28(22)2/h3-12H,1-2H3,(H,26,27)(H,29,30)
Definition date:2013-11-14
Last modified:2014-09-05
Release date:2013-12-25
Identifier:5-{[6-chloro-5-(1-methyl-1H-indol-5-yl)-1H-benzimidazol-2-yl]oxy}-2-methylbenzoic acid
9MT
9MT
Name:3-(3-BUTYL-6-METHOXY-2-METHYL-QUINOLIN-4-YL)SULFANYLPROPANENITRILE
Formula:C18 H22 N2 O S
SMILES:N#CCCSc1c2cc(OC)ccc2nc(c1CCCC)C
InChi:InChI=1S/C18H22N2OS/c1-4-5-7-15-13(2)20-17-9-8-14(21-3)12-16(17)18(15)22-11-6-10-19/h8-9,12H,4-7,11H2,1-3H3
Definition date:2011-11-24
Last modified:2014-09-05
Identifier:3-[(3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanyl]propanenitrile
CWS
CWS
Name:6-METHYLQUINAZOLIN-4-AMINE
Formula:C9 H9 N3
SMILES:n2c1c(cc(cc1)C)c(nc2)N
InChi:InChI=1S/C9H9N3/c1-6-2-3-8-7(4-6)9(10)12-5-11-8/h2-5H,1H3,(H2,10,11,12)
Definition date:2012-10-05
Last modified:2014-09-05
Release date:2013-06-26
Identifier:6-methylquinazolin-4-amine
KRW
KRW
Name:2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL
Formula:C19 H16 N8 O
SMILES:OCCn5ncc(c1nc2c(nc1)nnn2Cc4cc3cccnc3cc4)c5
InChi:InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
Definition date:2011-08-16
Last modified:2014-09-05
Identifier:2-{4-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazol-1-yl}ethanol
JV0
JV0
Name:4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine
Formula:C25 H30 N2 S2
SMILES:S(c1ccc(cc1)c3cc(c(n3c2ccc(cc2)CC)C)CN4CCSCC4)C
InChi:InChI=1S/C25H30N2S2/c1-4-20-5-9-23(10-6-20)27-19(2)22(18-26-13-15-29-16-14-26)17-25(27)21-7-11-24(28-3)12-8-21/h5-12,17H,4,13-16,18H2,1-3H3
Definition date:2012-04-04
Last modified:2014-09-05
Release date:2013-04-17
Identifier:4-({1-(4-ethylphenyl)-2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-3-yl}methyl)thiomorpholine
E41
E41
Name:N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsulfonyl)-D-valinamide
Formula:C20 H28 N2 O4 S
SMILES:O=C(NO)C(N(CCC(C)C)S(=O)(=O)c2ccc1c(cccc1)c2)C(C)C
InChi:InChI=1S/C20H28N2O4S/c1-14(2)11-12-22(19(15(3)4)20(23)21-24)27(25,26)18-10-9-16-7-5-6-8-17(16)13-18/h5-10,13-15,19,24H,11-12H2,1-4H3,(H,21,23)/t19-/m1/s1
Definition date:2011-08-10
Last modified:2014-09-05
Identifier:N-hydroxy-N~2~-(3-methylbutyl)-N~2~-(naphthalen-2-ylsulfonyl)-D-valinamide
31F
31F
Name:4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenesulfonamide
Formula:C14 H11 N3 O3 S
SMILES:O=S(=O)(N)c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
InChi:InChI=1S/C14H11N3O3S/c15-21(19,20)10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H2,15,19,20)(H,16,17,18)
Definition date:2013-06-24
Last modified:2014-09-05
Release date:2013-10-30
Identifier:4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzenesulfonamide
31L
31L
Name:3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol
Formula:C18 H21 N O3
SMILES:Oc1c(cc(cc1OC)c3ccc(N2CCOCC2)cc3)C
InChi:InChI=1S/C18H21NO3/c1-13-11-15(12-17(21-2)18(13)20)14-3-5-16(6-4-14)19-7-9-22-10-8-19/h3-6,11-12,20H,7-10H2,1-2H3
Definition date:2014-05-19
Last modified:2014-09-05
Release date:2014-09-03
Identifier:3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol
31Y
31Y
Name:N~4~-[4-(morpholin-4-yl)phenyl]-N~6~-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine
Formula:C23 H23 N7 O
SMILES:n1cccc(c1)CNc5nc2c(ncnc2Nc4ccc(N3CCOCC3)cc4)cc5
InChi:InChI=1S/C23H23N7O/c1-2-17(14-24-9-1)15-25-21-8-7-20-22(29-21)23(27-16-26-20)28-18-3-5-19(6-4-18)30-10-12-31-13-11-30/h1-9,14,16H,10-13,15H2,(H,25,29)(H,26,27,28)
Definition date:2014-05-22
Last modified:2014-09-05
Release date:2014-06-18
Identifier:N~4~-[4-(morpholin-4-yl)phenyl]-N~6~-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine
32F
32F
Name:2-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenoxy]ethanoic acid
Formula:C16 H12 N2 O4
SMILES:O=C(O)COc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
InChi:InChI=1S/C16H12N2O4/c19-14(20)9-22-11-7-5-10(6-8-11)15-17-13-4-2-1-3-12(13)16(21)18-15/h1-8H,9H2,(H,19,20)(H,17,18,21)
Definition date:2013-06-24
Last modified:2014-09-05
Release date:2013-10-30
Identifier:[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenoxy]acetic acid
32W
32W
Name:N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide
Formula:C23 H21 N5 O2
SMILES:O=C(NCCOC)c1ccc(cc1)Nc4nc2c(cc(cc2)c3ccncc3)cn4
InChi:InChI=1S/C23H21N5O2/c1-30-13-12-25-22(29)17-2-5-20(6-3-17)27-23-26-15-19-14-18(4-7-21(19)28-23)16-8-10-24-11-9-16/h2-11,14-15H,12-13H2,1H3,(H,25,29)(H,26,27,28)
Definition date:2012-09-19
Last modified:2014-09-05
Release date:2013-02-22
Identifier:N-(2-methoxyethyl)-4-{[6-(pyridin-4-yl)quinazolin-2-yl]amino}benzamide
36G
36G
Name:N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
Formula:C17 H18 N2 O2
SMILES:O=C(Nc1ccccc1OC)N3c2ccccc2CCC3
InChi:InChI=1S/C17H18N2O2/c1-21-16-11-5-3-9-14(16)18-17(20)19-12-6-8-13-7-2-4-10-15(13)19/h2-5,7,9-11H,6,8,12H2,1H3,(H,18,20)
Definition date:2013-05-18
Last modified:2014-09-05
Release date:2013-09-18
Identifier:N-(2-methoxyphenyl)-3,4-dihydroquinoline-1(2H)-carboxamide

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