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IQB
IQB
Name:N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE
Formula:C20 H20 Br N3 O2 S
SMILES:Brc1ccc(cc1)C=CCNCCNS(=O)(=O)c2cccc3c2ccnc3
InChi:InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
Synonyms:H-89
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide
IVV
IVV
Name:N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide
Formula:C24 H46 N3 O7 P
SMILES:O=P(O)(C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C)CC(=O)OCC
InChi:InChI=1S/C24H46N3O7P/c1-10-34-20(29)13-35(32,33)19(12-15(4)5)26-23(30)22(17(8)9)27-24(31)21(16(6)7)25-18(28)11-14(2)3/h14-17,19,21-22H,10-13H2,1-9H3,(H,25,28)(H,26,30)(H,27,31)(H,32,33)/t19-,21+,22+/m1/s1
Synonyms:PHOSPHINIC ACID ANALOGUE OF STATIN (IVA)-VAL-VAL-STA(P)-O-ET
Definition date:2010-10-28
Last modified:2021-03-01
Identifier:N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide
R9T
R9T
Name:(1~{R})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Formula:C20 H25 N O4
SMILES:COc1ccc(C[CH]2NCCc3cc(OC)c(OC)cc23)cc1OC
InChi:InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/t16-/m1/s1
Synonyms:R-Tetrahydropapaverine
Definition date:2016-07-11
Last modified:2021-03-01
Release date:2016-09-07
Identifier:(1~{R})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
RIT
RIT
Name:RITONAVIR
Formula:C37 H48 N6 O5 S2
SMILES:O=C(OCc1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4
InChi:InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
Synonyms:A-84538
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide
RIV
RIV
Name:5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
Formula:C19 H18 Cl N3 O5 S
SMILES:O=C(NCC3OC(=O)N(c2ccc(N1C(=O)COCC1)cc2)C3)c4sc(Cl)cc4
InChi:InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
Synonyms:Rivaroxaban
Definition date:2008-10-24
Last modified:2021-03-01
Identifier:5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
G4C
G4C
Name:2-[2,6-bis(chloranyl)phenyl]-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
Formula:C24 H29 Cl2 N O3
SMILES:C[CH]1N([CH](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl
InChi:InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1
Definition date:2020-07-21
Last modified:2021-02-26
Release date:2021-03-03
Identifier:2-[2,6-bis(chloranyl)phenyl]-1-[(1~{S},3~{R})-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone
T4N
T4N
Name:~{N}-(4-methoxyphenyl)-2-[(2~{S})-3-oxidanylidenethiomorpholin-2-yl]ethanamide
Formula:C13 H16 N2 O3 S
SMILES:COc1ccc(NC(=O)C[CH]2SCCNC2=O)cc1
InChi:InChI=1S/C13H16N2O3S/c1-18-10-4-2-9(3-5-10)15-12(16)8-11-13(17)14-6-7-19-11/h2-5,11H,6-8H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1
Definition date:2020-12-14
Last modified:2021-02-26
Release date:2021-03-03
Identifier:~{N}-(4-methoxyphenyl)-2-[(2~{S})-3-oxidanylidenethiomorpholin-2-yl]ethanamide
PJT
PJT
Name:(9~{S})-5-methyl-12-(4-morpholin-4-ylphenyl)-9-oxidanyl-4-thia-2,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5-trien-8-one
Formula:C20 H21 N3 O3 S
SMILES:Cc1sc2N=C3N(CC[C]3(O)C(=O)c2c1)c4ccc(cc4)N5CCOCC5
InChi:InChI=1S/C20H21N3O3S/c1-13-12-16-17(24)20(25)6-7-23(19(20)21-18(16)27-13)15-4-2-14(3-5-15)22-8-10-26-11-9-22/h2-5,12,25H,6-11H2,1H3/t20-/m1/s1
Definition date:2020-04-23
Last modified:2021-02-26
Release date:2021-03-03
Identifier:(9~{S})-5-methyl-12-(4-morpholin-4-ylphenyl)-9-oxidanyl-4-thia-2,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5-trien-8-one
WEP
WEP
Name:N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
Formula:C56 H67 F2 N9 O8 S2
SMILES:c8sc(c1ccc(cc1)CNC(C2CC(O)CN2C(C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c3cc5c(cc3CS(C)(=O)=O)C4=CN(C(c7c4c(CN5c6c(F)cc(F)cn6)cn7)=O)C)=O)=O)c(C)n8
InChi:InChI=1S/C56H67F2N9O8S2/c1-33-49(76-32-63-33)35-18-16-34(17-19-35)25-62-53(71)45-23-39(68)29-67(45)55(73)50(56(2,3)4)64-46(69)15-13-11-9-7-8-10-12-14-20-59-52(70)40-24-44-41(21-36(40)31-77(6,74)75)42-30-65(5)54(72)48-47(42)37(26-60-48)28-66(44)51-43(58)22-38(57)27-61-51/h16-19,21-22,24,26-27,30,32,39,45,50,60,68H,7-15,20,23,25,28-29,31H2,1-6H3,(H,59,70)(H,62,71)(H,64,69)/t39-,45+,50-/m1/s1
Definition date:2020-10-21
Last modified:2021-02-19
Release date:2021-02-24
Identifier:N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
OR9
OR9
Name:(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
Formula:C17 H17 N O2
SMILES:C12Cc4ccc(c(c4c3c1c(CCN2C)ccc3)O)O
InChi:InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
Definition date:2020-08-24
Last modified:2021-02-19
Release date:2021-02-24
Identifier:(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
RQV
RQV
Name:N-(4-{7-cyano-4-[(morpholin-4-yl)methyl]quinolin-2-yl}phenyl)acetamide
Formula:C23 H22 N4 O2
SMILES:c1(C#N)ccc2c(c1)nc(cc2CN3CCOCC3)c4ccc(NC(=O)C)cc4
InChi:InChI=1S/C23H22N4O2/c1-16(28)25-20-5-3-18(4-6-20)22-13-19(15-27-8-10-29-11-9-27)21-7-2-17(14-24)12-23(21)26-22/h2-7,12-13H,8-11,15H2,1H3,(H,25,28)
Definition date:2020-02-24
Last modified:2021-02-19
Release date:2021-02-24
Identifier:N-(4-{7-cyano-4-[(morpholin-4-yl)methyl]quinolin-2-yl}phenyl)acetamide
RME
RME
Name:N6-(4-methylpyridin-2-yl)-N2-(2-morpholinoethyl)-3-nitropyridine-2,6-diamine
Formula:C17 H22 N6 O3
SMILES:Cc1ccnc(Nc2ccc(c(NCCN3CCOCC3)n2)[N+]([O-])=O)c1
InChi:InChI=1S/C17H22N6O3/c1-13-4-5-18-16(12-13)20-15-3-2-14(23(24)25)17(21-15)19-6-7-22-8-10-26-11-9-22/h2-5,12H,6-11H2,1H3,(H2,18,19,20,21)
Synonyms:~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine
Definition date:2011-07-20
Last modified:2021-02-16
Identifier:~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine
XB1
XB1
Name:N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea
Formula:C17 H27 N7 O3 S2
SMILES:C(CCSc2nc1C(=O)N(C(N(c1n2)C)=O)C)NC(NCCN3CCOCC3)=S
InChi:InChI=1S/C17H27N7O3S2/c1-22-13-12(14(25)23(2)17(22)26)20-16(21-13)29-11-3-4-18-15(28)19-5-6-24-7-9-27-10-8-24/h3-11H2,1-2H3,(H,20,21)(H2,18,19,28)
Definition date:2020-12-08
Last modified:2021-02-12
Release date:2021-02-17
Identifier:N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea
XYJ
XYJ
Name:3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]-N-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide
Formula:C16 H24 N6 O6 S2
SMILES:C(NS(CCN1CCOCC1)(=O)=O)(CCSc3nc2c(C(N(C(N2C)=O)C)=O)n3)=O
InChi:InChI=1S/C16H24N6O6S2/c1-20-13-12(14(24)21(2)16(20)25)17-15(18-13)29-9-3-11(23)19-30(26,27)10-6-22-4-7-28-8-5-22/h3-10H2,1-2H3,(H,17,18)(H,19,23)
Definition date:2021-01-20
Last modified:2021-02-12
Release date:2021-02-17
Identifier:3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]-N-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide
LXY
LXY
Name:(4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide
Formula:C24 H19 F8 N5 O3 S
SMILES:CC3N(C(C(NCc2cc(c1cnc(C(F)(F)F)nc1)ncc2C(F)(F)F)=O)CC3F)S(c4ccc(cc4)F)(=O)=O
InChi:InChI=1S/C24H19F8N5O3S/c1-12-18(26)7-20(37(12)41(39,40)16-4-2-15(25)3-5-16)21(38)34-8-13-6-19(33-11-17(13)23(27,28)29)14-9-35-22(36-10-14)24(30,31)32/h2-6,9-12,18,20H,7-8H2,1H3,(H,34,38)/t12-,18+,20-/m0/s1
Definition date:2020-04-13
Last modified:2021-02-12
Release date:2021-02-17
Identifier:(4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide
OKE
OKE
Name:2-(hydroxymethyl)-6-methoxy-phenol
Formula:C8 H10 O3
SMILES:COc1cccc(CO)c1O
InChi:InChI=1S/C8H10O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,9-10H,5H2,1H3
Synonyms:o-vanillin
Definition date:2020-03-18
Last modified:2021-02-12
Release date:2021-02-17
Identifier:2-(hydroxymethyl)-6-methoxy-phenol
R62
R62
Name:4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid
Formula:C21 H22 N2 O2
SMILES:CC1(C)CCC(C)(C)c2nc(cnc12)C#Cc3ccc(cc3)C(O)=O
InChi:InChI=1S/C21H22N2O2/c1-20(2)11-12-21(3,4)18-17(20)22-13-16(23-18)10-7-14-5-8-15(9-6-14)19(24)25/h5-6,8-9,13H,11-12H2,1-4H3,(H,24,25)
Definition date:2020-09-03
Last modified:2021-02-12
Release date:2021-02-17
Identifier:4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid
R6B
R6B
Name:(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid
Formula:C23 H27 N O2
SMILES:CC(C)N1CCC(C)(C)c2cc(ccc12)c3ccc(C=CC(O)=O)cc3
InChi:InChI=1S/C23H27NO2/c1-16(2)24-14-13-23(3,4)20-15-19(10-11-21(20)24)18-8-5-17(6-9-18)7-12-22(25)26/h5-12,15-16H,13-14H2,1-4H3,(H,25,26)/b12-7+
Definition date:2020-09-03
Last modified:2021-02-12
Release date:2021-02-17
Identifier:(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid
RCN
RCN
Name:4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline
Formula:C8 H7 Cl N4
SMILES:Nc1ccc(Cl)cc1c2cn[nH]n2
InChi:InChI=1S/C8H7ClN4/c9-5-1-2-7(10)6(3-5)8-4-11-13-12-8/h1-4H,10H2,(H,11,12,13)
Synonyms:MMG-0363
Definition date:2020-09-24
Last modified:2021-02-12
Release date:2021-02-17
Identifier:4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline
RCQ
RCQ
Name:4-chloranyl-2-(1~{H}-1,2,4-triazol-5-yl)aniline
Formula:C8 H7 Cl N4
SMILES:Nc1ccc(Cl)cc1c2[nH]ncn2
InChi:InChI=1S/C8H7ClN4/c9-5-1-2-7(10)6(3-5)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)
Synonyms:MMG-0706
Definition date:2020-09-24
Last modified:2021-02-12
Release date:2021-02-17
Identifier:4-chloranyl-2-(1~{H}-1,2,4-triazol-5-yl)aniline
RCW
RCW
Name:4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline
Formula:C8 H7 Br N4
SMILES:Nc1ccc(Br)cc1c2[nH]cnn2
InChi:InChI=1S/C8H7BrN4/c9-5-1-2-7(10)6(3-5)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)
Synonyms:MMG-0752
Definition date:2020-09-24
Last modified:2021-02-12
Release date:2021-02-17
Identifier:4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline
RV2
RV2
Name:5-Chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid
Formula:C19 H13 Cl N2 O5
SMILES:OC(=O)c1cc(Cl)ccc1NC(=O)C(=O)Nc2cccc(c2)c3cocc3
InChi:InChI=1S/C19H13ClN2O5/c20-13-4-5-16(15(9-13)19(25)26)22-18(24)17(23)21-14-3-1-2-11(8-14)12-6-7-27-10-12/h1-10H,(H,21,23)(H,22,24)(H,25,26)
Synonyms:5-chloranyl-2-[[2-[[3-(furan-3-yl)phenyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoic acid
Definition date:2020-10-21
Last modified:2021-02-12
Release date:2021-02-17
Identifier:5-chloranyl-2-[[2-[[3-(furan-3-yl)phenyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoic acid
SR5
SR5
Name:(2~{S})-2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]-4-methyl-pentanoic acid
Formula:C27 H27 Cl N4 O5
SMILES:COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)N[CH](CC(C)C)C(O)=O
InChi:InChI=1S/C27H27ClN4O5/c1-15(2)12-20(27(34)35)30-26(33)19-14-22(25-23(36-3)6-5-7-24(25)37-4)32(31-19)21-10-11-29-18-13-16(28)8-9-17(18)21/h5-11,13-15,20H,12H2,1-4H3,(H,30,33)(H,34,35)/t20-/m0/s1
Definition date:2020-06-08
Last modified:2021-02-05
Release date:2021-02-10
Identifier:(2~{S})-2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]-4-methyl-pentanoic acid
SR9
SR9
Name:(2~{S})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylamino]pentanoic acid
Formula:C24 H23 N3 O5 S
SMILES:CC(C)C[CH](NC(=O)c1cn(c2ccccc12)[S](=O)(=O)c3cccc4cccnc34)C(O)=O
InChi:InChI=1S/C24H23N3O5S/c1-15(2)13-19(24(29)30)26-23(28)18-14-27(20-10-4-3-9-17(18)20)33(31,32)21-11-5-7-16-8-6-12-25-22(16)21/h3-12,14-15,19H,13H2,1-2H3,(H,26,28)(H,29,30)/t19-/m0/s1
Definition date:2020-06-04
Last modified:2021-02-05
Release date:2021-02-10
Identifier:(2~{S})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylamino]pentanoic acid
P4N
P4N
Name:6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1~{H}-quinolin-2-one
Formula:C22 H20 F3 N5 O3 S
SMILES:C[S](=O)(=O)c1cccc(CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)c1
InChi:InChI=1S/C22H20F3N5O3S/c1-34(32,33)16-4-2-3-13(9-16)11-26-20-17(22(23,24)25)12-27-21(30-20)28-15-6-7-18-14(10-15)5-8-19(31)29-18/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,29,31)(H2,26,27,28,30)
Definition date:2020-04-15
Last modified:2021-02-05
Release date:2021-02-10
Identifier:6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1~{H}-quinolin-2-one

222415

數據於2024-07-10公開中

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