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0IM
0IM
Name:1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Formula:C11 H7 F3 N2 O2
SMILES:OC(=O)c1cnn(c2ccccc2)c1C(F)(F)F
InChi:InChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-6H,(H,17,18)
Definition date:2021-06-07
Last modified:2021-10-29
Release date:2021-11-03
Identifier:1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
0JI
0JI
Name:5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid
Formula:C10 H9 N3 O2
SMILES:Cc1n(nnc1C(O)=O)c2ccccc2
InChi:InChI=1S/C10H9N3O2/c1-7-9(10(14)15)11-12-13(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15)
Definition date:2021-06-10
Last modified:2021-10-29
Release date:2021-11-03
Identifier:5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid
GZM
GZM
Name:4-[(3',5'-dichloro[1,1'-biphenyl]-4-yl)methyl]-N-ethyl-1-(methoxyacetyl)piperidine-4-carboxamide
Formula:C24 H28 Cl2 N2 O3
SMILES:O=C(COC)N1CCC(Cc2ccc(cc2)c2cc(Cl)cc(Cl)c2)(CC1)C(=O)NCC
InChi:InChI=1S/C24H28Cl2N2O3/c1-3-27-23(30)24(8-10-28(11-9-24)22(29)16-31-2)15-17-4-6-18(7-5-17)19-12-20(25)14-21(26)13-19/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,27,30)
Definition date:2018-06-08
Last modified:2021-10-29
Release date:2021-11-03
Identifier:4-[(3',5'-dichloro[1,1'-biphenyl]-4-yl)methyl]-N-ethyl-1-(methoxyacetyl)piperidine-4-carboxamide
3I3
3I3
Name:4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
Formula:C19 H20 F3 N5 O2 S
SMILES:CS(=O)(=O)c1cccc2c1[NH]cc2c1nc(ncc1C(F)(F)F)NC1CCCNC1
InChi:InChI=1S/C19H20F3N5O2S/c1-30(28,29)15-6-2-5-12-13(9-24-17(12)15)16-14(19(20,21)22)10-25-18(27-16)26-11-4-3-7-23-8-11/h2,5-6,9-11,23-24H,3-4,7-8H2,1H3,(H,25,26,27)/t11-/m0/s1
Definition date:2021-07-05
Last modified:2021-10-29
Release date:2021-11-03
Identifier:4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
QGJ
QGJ
Name:1-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-2,4-dioxo-N-(3-phenylpropyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
Formula:C19 H24 N3 O9 P
SMILES:C1(CC(C(COP(=O)(O)O)O1)O)N2C(=O)NC(C(=C2)C(NCCCc3ccccc3)=O)=O
InChi:InChI=1S/C19H24N3O9P/c23-14-9-16(31-15(14)11-30-32(27,28)29)22-10-13(18(25)21-19(22)26)17(24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10,14-16,23H,4,7-9,11H2,(H,20,24)(H,21,25,26)(H2,27,28,29)/t14-,15-,16-/m1/s1
Definition date:2019-10-28
Last modified:2021-10-29
Release date:2021-11-03
Identifier:1-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-2,4-dioxo-N-(3-phenylpropyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
5H0
5H0
Name:(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
Formula:C22 H26 N2 O4 S
SMILES:CN(C)CCN1c2ccccc2SC(C(OC(C)=O)C1=O)c1ccc(OC)cc1
InChi:InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1
Definition date:2021-07-19
Last modified:2021-10-29
Release date:2021-11-03
Identifier:(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
5I4
5I4
Name:~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide
Formula:C23 H19 F3 N6 O3 S2
SMILES:Nc1nccc(n1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)[CH]5COCCN5
InChi:InChI=1S/C23H19F3N6O3S2/c24-12-4-5-14(25)18(10-12)37(33,34)32-15-3-1-2-13(19(15)26)20-21(16-6-7-29-23(27)30-16)36-22(31-20)17-11-35-9-8-28-17/h1-7,10,17,28,32H,8-9,11H2,(H2,27,29,30)/t17-/m0/s1
Definition date:2021-07-09
Last modified:2021-10-29
Release date:2021-11-03
Identifier:~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide
6I7
6I7
Name:5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole
Formula:C25 H29 Cl N2 O2
SMILES:COc1ccccc1n2nc(cc2c3ccc(Cl)cc3)C4CC(C)(C)OC(C)(C)C4
InChi:InChI=1S/C25H29ClN2O2/c1-24(2)15-18(16-25(3,4)30-24)20-14-22(17-10-12-19(26)13-11-17)28(27-20)21-8-6-7-9-23(21)29-5/h6-14,18H,15-16H2,1-5H3
Definition date:2021-09-14
Last modified:2021-10-29
Release date:2021-11-03
Identifier:5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole
6IX
6IX
Name:(2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide
Formula:C38 H53 N3 O3
SMILES:CC(C)C[CH](N(C)Cc1ccc(cc1)C(C)(C)C)C(=O)N[CH](Cc2ccc(OCc3ccccc3)cc2)C(=O)NC(C)(C)C
InChi:InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42)/t33-,34-/m0/s1
Definition date:2021-09-21
Last modified:2021-10-29
Release date:2021-11-03
Identifier:(2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide
RR5
RR5
Name:(2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid
Formula:C19 H24 Cl2 N2 O5 S
SMILES:CC[CH]1CN([CH](C)C(O)=O)C(=O)[CH]2CCC[CH]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
InChi:InChI=1S/C19H24Cl2N2O5S/c1-3-12-10-22(11(2)19(25)26)18(24)17-6-4-5-16(12)23(17)29(27,28)15-8-13(20)7-14(21)9-15/h7-9,11-12,16-17H,3-6,10H2,1-2H3,(H,25,26)/t11-,12-,16+,17-/m0/s1
Synonyms:(2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid
Definition date:2020-10-20
Last modified:2021-10-29
Release date:2021-11-03
Identifier:(2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid
SK5
SK5
Name:(E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one
Formula:C16 H11 F3 O
SMILES:FC(F)(F)c1ccc(cc1)C(=O)C=Cc2ccccc2
InChi:InChI=1S/C16H11F3O/c17-16(18,19)14-9-7-13(8-10-14)15(20)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+
Synonyms:(~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
Definition date:2020-11-23
Last modified:2021-10-29
Release date:2021-11-03
Identifier:(~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SKB
SKB
Name:(E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one
Formula:C16 H11 F3 O
SMILES:FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccccc2
InChi:InChI=1S/C16H11F3O/c17-16(18,19)14-8-4-7-13(11-14)15(20)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+
Synonyms:(~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
Definition date:2020-11-23
Last modified:2021-10-29
Release date:2021-11-03
Identifier:(~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
86C
86C
Name:4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide
Formula:C21 H17 Cl F N5 O2 S
SMILES:Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC3COC3)c2nc1C
InChi:InChI=1S/C21H17ClFN5O2S/c1-11-17(27-19-15(22)3-2-4-16(19)23)5-12-7-24-28(20(12)25-11)14-6-18(31-10-14)21(29)26-13-8-30-9-13/h2-7,10,13,27H,8-9H2,1H3,(H,26,29)
Definition date:2021-09-08
Last modified:2021-10-29
Release date:2021-11-03
Identifier:4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide
98C
98C
Name:N,N~2~-bis[(4-methoxyphenyl)methyl]glycinamide
Formula:C18 H22 N2 O3
SMILES:COc1ccc(CNCC(=O)NCc2ccc(OC)cc2)cc1
InChi:InChI=1S/C18H22N2O3/c1-22-16-7-3-14(4-8-16)11-19-13-18(21)20-12-15-5-9-17(23-2)10-6-15/h3-10,19H,11-13H2,1-2H3,(H,20,21)
Definition date:2021-10-05
Last modified:2021-10-29
Release date:2021-11-03
Identifier:N,N~2~-bis[(4-methoxyphenyl)methyl]glycinamide
V84
V84
Name:2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C25 H28 N6 O3
SMILES:CC(N1Cc5c(C1=O)c(cc(c4nc3n(nc(c3C(=O)NC2CC(O)C2)N)cc4)c5)C)C6CC6
InChi:InChI=1S/C25H28N6O3/c1-12-7-15(8-16-11-30(25(34)20(12)16)13(2)14-3-4-14)19-5-6-31-23(28-19)21(22(26)29-31)24(33)27-17-9-18(32)10-17/h5-8,13-14,17-18,32H,3-4,9-11H2,1-2H3,(H2,26,29)(H,27,33)/t13-,17-,18-/m0/s1
Definition date:2020-07-14
Last modified:2021-10-29
Release date:2021-11-03
Identifier:2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PG1
PG1
Name:PENICILLIN G ACYL-SERINE
Formula:C19 H23 N3 O7 S
SMILES:O=C(NC(C(=O)OCC(C([O-])=O)N)C1SC(C(N1)C([O-])=O)(C)C)Cc2ccccc2
InChi:InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,13-,14-,15+/m0/s1
Definition date:2002-10-07
Last modified:2021-10-28
Identifier:(2R,4S)-2-{(1R)-2-[(2S)-2-amino-2-carboxylatoethoxy]-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
98
98
Name:(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:C10 H12 N2 O
SMILES:CC1Nc2c(NC(C1)=O)cccc2
InChi:InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
Definition date:2015-03-12
Last modified:2021-10-26
Release date:2016-04-20
Identifier:(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
986
986
Name:(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:C10 H12 N2 O
SMILES:CC1Nc2c(NC(C1)=O)cccc2
InChi:InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
Definition date:2015-03-12
Last modified:2021-10-26
Release date:2016-04-20
Identifier:(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
ZHJ
ZHJ
Name:5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide
Formula:C20 H19 N3 O5
SMILES:OC1=C(N=C(NC1=O)c1ccccc1)C(=O)NCCc1ccc(O)c(OC)c1
InChi:InChI=1S/C20H19N3O5/c1-28-15-11-12(7-8-14(15)24)9-10-21-19(26)16-17(25)20(27)23-18(22-16)13-5-3-2-4-6-13/h2-8,11,24-25H,9-10H2,1H3,(H,21,26)(H,22,23,27)
Definition date:2021-04-28
Last modified:2021-10-22
Release date:2021-10-27
Identifier:5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide
XQJ
XQJ
Name:1-iodo-3-methylbenzene
Formula:C7 H7 I
SMILES:Cc1cc(ccc1)I
InChi:InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
Synonyms:3-iodotoluene
Definition date:2021-01-03
Last modified:2021-10-22
Release date:2021-10-27
Identifier:1-iodo-3-methylbenzene
XQM
XQM
Name:1-iodo-4-methylbenzene
Formula:C7 H7 I
SMILES:Cc1ccc(I)cc1
InChi:InChI=1S/C7H7I/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
Synonyms:4-iodotoluene
Definition date:2021-01-03
Last modified:2021-10-22
Release date:2021-10-27
Identifier:1-iodo-4-methylbenzene
HV0
HV0
Name:5-methoxy-2-methyl-~{N}-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
Formula:C29 H29 F3 N4 O3
SMILES:COc1ccn2nc(C)c(C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(OC(F)(F)F)cc5)c2c1
InChi:InChI=1S/C29H29F3N4O3/c1-19-27(26-17-25(38-2)13-16-36(26)34-19)28(37)33-18-20-3-7-23(8-4-20)35-14-11-22(12-15-35)21-5-9-24(10-6-21)39-29(30,31)32/h3-10,13,16-17,22H,11-12,14-15,18H2,1-2H3,(H,33,37)
Definition date:2021-02-04
Last modified:2021-10-22
Release date:2021-10-27
Identifier:5-methoxy-2-methyl-~{N}-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
XES
XES
Name:{(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
Formula:C16 H16 N4 O5
SMILES:C(C1CCCC1C(C(O)=O)C(O)=O)(c2ccc(cc2)c3nnnn3)=O
InChi:InChI=1S/C16H16N4O5/c21-13(8-4-6-9(7-5-8)14-17-19-20-18-14)11-3-1-2-10(11)12(15(22)23)16(24)25/h4-7,10-12H,1-3H2,(H,22,23)(H,24,25)(H,17,18,19,20)/t10-,11-/m1/s1
Definition date:2020-12-15
Last modified:2021-10-22
Release date:2021-10-27
Identifier:{(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
DRG
DRG
Name:5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
Formula:C12 H11 N3
SMILES:n1nc(N)cc3c1c2ccccc2CC3
InChi:InChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)
Definition date:2003-04-24
Last modified:2021-10-22
Identifier:5,6-dihydrobenzo[h]cinnolin-3-amine
33I
33I
Name:6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:C17 H19 Cl N6 O
SMILES:CC1(N)CCN(CC1)C1=Nc2[NH]nc(c2C(=O)N1)c1cccc(Cl)c1
InChi:InChI=1S/C17H19ClN6O/c1-17(19)5-7-24(8-6-17)16-20-14-12(15(25)21-16)13(22-23-14)10-3-2-4-11(18)9-10/h2-4,9H,5-8,19H2,1H3,(H2,20,21,22,23,25)
Definition date:2021-06-30
Last modified:2021-10-22
Release date:2021-10-27
Identifier:6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

245011

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