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YN1
YN1
Name:(1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:C24 H43 N3 O8 S
SMILES:CC(C)CC(NC(=O)OCC1CCC(CCC)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H43N3O8S/c1-4-5-16-6-8-17(9-7-16)14-35-24(31)27-19(12-15(2)3)22(29)26-20(23(30)36(32,33)34)13-18-10-11-25-21(18)28/h15-20,23,30H,4-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,17-,18-,19-,20-,23-/m0/s1
Definition date:2021-03-12
Last modified:2021-03-19
Release date:2021-03-24
Identifier:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1s,4S)-4-propylcyclohexyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
S2Q
S2Q
Name:3-propan-2-yl-~{N}-[(1~{R})-1-(3-sulfamoylphenyl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
Formula:C18 H20 N4 O4 S
SMILES:CC(C)c1noc2ncc(cc12)C(=O)N[CH](C)c3cccc(c3)[S](N)(=O)=O
InChi:InChI=1S/C18H20N4O4S/c1-10(2)16-15-8-13(9-20-18(15)26-22-16)17(23)21-11(3)12-5-4-6-14(7-12)27(19,24)25/h4-11H,1-3H3,(H,21,23)(H2,19,24,25)/t11-/m1/s1
Definition date:2020-11-06
Last modified:2021-03-19
Release date:2021-03-24
Identifier:3-propan-2-yl-~{N}-[(1~{R})-1-(3-sulfamoylphenyl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
S2W
S2W
Name:~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine
Formula:C18 H17 F3 N4
SMILES:C[CH](Nc1nc(C)nc2ccccc12)c3cc(N)cc(c3)C(F)(F)F
InChi:InChI=1S/C18H17F3N4/c1-10(12-7-13(18(19,20)21)9-14(22)8-12)23-17-15-5-3-4-6-16(15)24-11(2)25-17/h3-10H,22H2,1-2H3,(H,23,24,25)/t10-/m1/s1
Definition date:2020-11-06
Last modified:2021-03-19
Release date:2021-03-24
Identifier:~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine
S2Z
S2Z
Name:6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
Formula:C19 H21 N3 O2
SMILES:COc1cc2nc(C)nc(N[CH](C)c3ccccc3)c2cc1OC
InChi:InChI=1S/C19H21N3O2/c1-12(14-8-6-5-7-9-14)20-19-15-10-17(23-3)18(24-4)11-16(15)21-13(2)22-19/h5-12H,1-4H3,(H,20,21,22)/t12-/m1/s1
Definition date:2020-11-06
Last modified:2021-03-19
Release date:2021-03-24
Identifier:6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
YNJ
YNJ
Name:7-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}heptanoic acid
Formula:C25 H34 Cl2 O4
SMILES:O=C(O)CCCCCCOc1cc2CC(CCCC)(C(=O)c2c(Cl)c1Cl)C1CCCC1
InChi:InChI=1S/C25H34Cl2O4/c1-2-3-13-25(18-10-7-8-11-18)16-17-15-19(22(26)23(27)21(17)24(25)30)31-14-9-5-4-6-12-20(28)29/h15,18H,2-14,16H2,1H3,(H,28,29)/t25-/m0/s1
Definition date:2021-03-15
Last modified:2021-03-19
Release date:2021-03-24
Identifier:7-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}heptanoic acid
W97
W97
Name:6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol
Formula:C12 H14 N4 O
SMILES:C#Cc1cnc2c(n1)n(c(n2)O)C(CC)CC
InChi:InChI=1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)
Definition date:2020-10-01
Last modified:2021-03-19
Release date:2021-03-24
Identifier:6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol
YO7
YO7
Name:[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl dihydrogen diphosphate (non-preferred name)
Formula:C17 H27 N5 O17 P2
SMILES:NC1=Nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O)OC3OC(C(O)C(O)C3O)C(O)CO)C(O)C2O)C(=O)N1
InChi:InChI=1S/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/t4-,5-,7-,8-,9-,10-,11+,12+,15-,16-/m1/s1
Definition date:2021-03-16
Last modified:2021-03-19
Release date:2021-03-24
Identifier:[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl dihydrogen diphosphate (non-preferred name)
S3Q
S3Q
Name:6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
Formula:C20 H20 F3 N3 O2
SMILES:COc1cc2nc(C)nc(N[CH](C)c3cccc(c3)C(F)(F)F)c2cc1OC
InChi:InChI=1S/C20H20F3N3O2/c1-11(13-6-5-7-14(8-13)20(21,22)23)24-19-15-9-17(27-3)18(28-4)10-16(15)25-12(2)26-19/h5-11H,1-4H3,(H,24,25,26)/t11-/m1/s1
Definition date:2020-11-06
Last modified:2021-03-19
Release date:2021-03-24
Identifier:6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
S3T
S3T
Name:~{N}-[(1~{R})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
Formula:C19 H22 N4 O2
SMILES:COc1cc2nc(C)nc(N[CH](C)c3cccc(N)c3)c2cc1OC
InChi:InChI=1S/C19H22N4O2/c1-11(13-6-5-7-14(20)8-13)21-19-15-9-17(24-3)18(25-4)10-16(15)22-12(2)23-19/h5-11H,20H2,1-4H3,(H,21,22,23)/t11-/m1/s1
Definition date:2020-11-06
Last modified:2021-03-19
Release date:2021-03-24
Identifier:~{N}-[(1~{R})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
S3Z
S3Z
Name:~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
Formula:C20 H21 F3 N4 O2
SMILES:COc1cc2nc(C)nc(N[CH](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1OC
InChi:InChI=1S/C20H21F3N4O2/c1-10(12-5-13(20(21,22)23)7-14(24)6-12)25-19-15-8-17(28-3)18(29-4)9-16(15)26-11(2)27-19/h5-10H,24H2,1-4H3,(H,25,26,27)/t10-/m1/s1
Definition date:2020-11-06
Last modified:2021-03-19
Release date:2021-03-24
Identifier:~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
UL8
UL8
Name:~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide
Formula:C20 H22 N4 O2
SMILES:CCNC(=O)c1ccc(O[CH](C)c2ccccc2)c(c1)c3cn(C)nn3
InChi:InChI=1S/C20H22N4O2/c1-4-21-20(25)16-10-11-19(17(12-16)18-13-24(3)23-22-18)26-14(2)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,21,25)/t14-/m0/s1
Definition date:2021-03-01
Last modified:2021-03-19
Release date:2021-03-24
Identifier:~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide
ULB
ULB
Name:3-methyl-5-(2-phenylmethoxyphenyl)-4~{H}-1,2,4-triazole
Formula:C16 H15 N3 O
SMILES:Cc1[nH]c(nn1)c2ccccc2OCc3ccccc3
InChi:InChI=1S/C16H15N3O/c1-12-17-16(19-18-12)14-9-5-6-10-15(14)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,17,18,19)
Definition date:2021-03-01
Last modified:2021-03-19
Release date:2021-03-24
Identifier:3-methyl-5-(2-phenylmethoxyphenyl)-4~{H}-1,2,4-triazole
SYW
SYW
Name:(R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one
Formula:C22 H22 N4 O5 S
SMILES:C[CH]1CN(CCN1[S](=O)(=O)c2ccc3NC(=O)Oc3c2)C(=O)c4ccc5n(C)ccc5c4
InChi:InChI=1S/C22H22N4O5S/c1-14-13-25(21(27)16-3-6-19-15(11-16)7-8-24(19)2)9-10-26(14)32(29,30)17-4-5-18-20(12-17)31-22(28)23-18/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,23,28)/t14-/m1/s1
Synonyms:6-[(2~{R})-2-methyl-4-(1-methylindol-5-yl)carbonyl-piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one
Definition date:2020-12-08
Last modified:2021-03-19
Release date:2021-03-24
Identifier:6-[(2~{R})-2-methyl-4-(1-methylindol-5-yl)carbonyl-piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one
XAG
XAG
Name:N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Formula:C13 H28 N3 O7 P S
SMILES:CC(COP(O)(=O)O)(C)C(O)C(NCCC(=O)NCCSCCN)=O
InChi:InChI=1S/C13H28N3O7PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)16-5-3-10(17)15-6-8-25-7-4-14/h11,18H,3-9,14H2,1-2H3,(H,15,17)(H,16,19)(H2,20,21,22)/t11-/m0/s1
Definition date:2020-12-07
Last modified:2021-03-19
Release date:2021-03-24
Identifier:N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
UM5
UM5
Name:N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide
Formula:C18 H19 N5 O2
SMILES:CCNC(=O)c1ccc(OCc2ccccn2)c(c1)c3cn(C)nn3
InChi:InChI=1S/C18H19N5O2/c1-3-19-18(24)13-7-8-17(25-12-14-6-4-5-9-20-14)15(10-13)16-11-23(2)22-21-16/h4-11H,3,12H2,1-2H3,(H,19,24)
Synonyms:~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide
Definition date:2021-03-02
Last modified:2021-03-19
Release date:2021-03-24
Identifier:~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide
UM8
UM8
Name:2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide
Formula:C19 H19 N5 O
SMILES:Cn1cc(nn1)c2cc(cc(Cc3ccccc3)n2)C(=O)NC4CC4
InChi:InChI=1S/C19H19N5O/c1-24-12-18(22-23-24)17-11-14(19(25)21-15-7-8-15)10-16(20-17)9-13-5-3-2-4-6-13/h2-6,10-12,15H,7-9H2,1H3,(H,21,25)
Synonyms:~{N}-cyclopropyl-2-(1-methyl-1,2,3-triazol-4-yl)-6-(phenylmethyl)pyridine-4-carboxamide
Definition date:2021-03-02
Last modified:2021-03-19
Release date:2021-03-24
Identifier:~{N}-cyclopropyl-2-(1-methyl-1,2,3-triazol-4-yl)-6-(phenylmethyl)pyridine-4-carboxamide
UMB
UMB
Name:6-benzyl-N4-((1r,3r)-3-hydroxycyclobutyl)-N2-methylpyridine-2,4-dicarboxamide
Formula:C19 H21 N3 O3
SMILES:CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[CH]3C[CH](O)C3
InChi:InChI=1S/C19H21N3O3/c1-20-19(25)17-9-13(18(24)22-15-10-16(23)11-15)8-14(21-17)7-12-5-3-2-4-6-12/h2-6,8-9,15-16,23H,7,10-11H2,1H3,(H,20,25)(H,22,24)/t15-,16-
Synonyms:~{N}2-methyl-~{N}4-(3-oxidanylcyclobutyl)-6-(phenylmethyl)pyridine-2,4-dicarboxamide
Definition date:2021-03-02
Last modified:2021-03-19
Release date:2021-03-24
Identifier:~{N}2-methyl-~{N}4-(3-oxidanylcyclobutyl)-6-(phenylmethyl)pyridine-2,4-dicarboxamide
XBA
XBA
Name:7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
Formula:C19 H23 F N2 O3 S
SMILES:C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F)OCC4CC4)O
InChi:InChI=1S/C19H23FN2O3S/c20-15-7-13(25-9-11-1-2-11)8-16-18(15)19(24)22-17(21-16)10-26-14-5-3-12(23)4-6-14/h7-8,11-12,14,23H,1-6,9-10H2,(H,21,22,24)/t12-,14-
Definition date:2020-12-08
Last modified:2021-03-19
Release date:2021-03-24
Identifier:7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
U9S
U9S
Name:(2R,3S)-oxirane-2,3-dicarboxylic acid
Formula:C4 H4 O5
SMILES:C(C1C(O1)C(O)=O)(=O)O
InChi:InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2+
Synonyms:cis-2,3-epoxysuccinic acid
Definition date:2020-05-05
Last modified:2021-03-19
Release date:2021-03-24
Identifier:(2R,3S)-oxirane-2,3-dicarboxylic acid
R7B
R7B
Name:8-cyclohexyl-6~{H}-imidazo[1,2-c]pyrimidin-5-one
Formula:C12 H15 N3 O
SMILES:O=C1NC=C(C2CCCCC2)c3nccn13
InChi:InChI=1S/C12H15N3O/c16-12-14-8-10(9-4-2-1-3-5-9)11-13-6-7-15(11)12/h6-9H,1-5H2,(H,14,16)
Definition date:2020-09-14
Last modified:2021-03-19
Release date:2021-03-24
Identifier:8-cyclohexyl-6~{H}-imidazo[1,2-c]pyrimidin-5-one
R7K
R7K
Name:~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-5-(hydroxymethyl)-1,4-bis(oxidanyl)-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
Formula:C17 H13 F2 N3 O5
SMILES:OCc1ccnc2N(O)C(=O)C(=C(O)c12)C(=O)NCc3ccc(F)cc3F
InChi:InChI=1S/C17H13F2N3O5/c18-10-2-1-8(11(19)5-10)6-21-16(25)13-14(24)12-9(7-23)3-4-20-15(12)22(27)17(13)26/h1-5,23-24,27H,6-7H2,(H,21,25)
Definition date:2020-09-17
Last modified:2021-03-19
Release date:2021-03-24
Identifier:~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-5-(hydroxymethyl)-1,4-bis(oxidanyl)-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
R7N
R7N
Name:4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[2-(2-morpholin-4-ylethylsulfonyl)ethyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
Formula:C24 H27 F2 N5 O6 S
SMILES:NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CC[S](=O)(=O)CCN4CCOCC4)cc13
InChi:InChI=1S/C24H27F2N5O6S/c25-17-2-1-16(19(26)12-17)14-29-23(32)20-21(27)18-11-15(13-28-22(18)31(34)24(20)33)3-9-38(35,36)10-6-30-4-7-37-8-5-30/h1-2,11-13,34H,3-10,14,27H2,(H,29,32)
Synonyms:INSTI XZ447
Definition date:2020-09-17
Last modified:2021-03-19
Release date:2021-03-24
Identifier:4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[2-(2-morpholin-4-ylethylsulfonyl)ethyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
VB7
VB7
Name:{(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
Formula:C24 H26 N4 O6 S2
SMILES:c4ncc(C(c3cc(C2c1ccccc1CCO2)cs3)=O)c(n4)NC5CC(C(C5)O)COS(=O)(N)=O
InChi:InChI=1S/C24H26N4O6S2/c25-36(31,32)34-11-15-7-17(9-20(15)29)28-24-19(10-26-13-27-24)22(30)21-8-16(12-35-21)23-18-4-2-1-3-14(18)5-6-33-23/h1-4,8,10,12-13,15,17,20,23,29H,5-7,9,11H2,(H2,25,31,32)(H,26,27,28)/t15-,17-,20+,23+/m1/s1
Definition date:2020-07-22
Last modified:2021-03-19
Release date:2021-03-24
Identifier:{(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
VBA
VBA
Name:[(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate
Formula:C21 H24 N6 O6 S
SMILES:C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4ccn(Cc3ccccc3)n4)=O)O)O
InChi:InChI=1S/C21H24N6O6S/c22-34(31,32)33-11-14-8-17(20(30)18(14)28)25-21-15(9-23-12-24-21)19(29)16-6-7-27(26-16)10-13-4-2-1-3-5-13/h1-7,9,12,14,17-18,20,28,30H,8,10-11H2,(H2,22,31,32)(H,23,24,25)/t14-,17-,18-,20+/m1/s1
Definition date:2020-07-22
Last modified:2021-03-19
Release date:2021-03-24
Identifier:[(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate
P8W
P8W
Name:2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one
Formula:C19 H19 N3 O
SMILES:CN1N=CC(=C(C)C1=O)NCc2ccccc2c3ccccc3
InChi:InChI=1S/C19H19N3O/c1-14-18(13-21-22(2)19(14)23)20-12-16-10-6-7-11-17(16)15-8-4-3-5-9-15/h3-11,13,20H,12H2,1-2H3
Synonyms:Biphenyl-methylamino-dimethylpyridazinone
Definition date:2020-04-18
Last modified:2021-03-19
Release date:2021-03-24
Identifier:2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one

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