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CQY
CQY
Name:(3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone
Formula:C21 H26 N4 O4 S
SMILES:CCOc1c(scc1)C(N2CCN(CC2)c3cc(c(cc3)[N+]([O-])=O)N4CCCC4)=O
InChi:InChI=1S/C21H26N4O4S/c1-2-29-19-7-14-30-20(19)21(26)24-12-10-22(11-13-24)16-5-6-17(25(27)28)18(15-16)23-8-3-4-9-23/h5-7,14-15H,2-4,8-13H2,1H3
Definition date:2017-10-02
Last modified:2018-01-05
Release date:2018-01-10
Identifier:(3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone
CU4
CU4
Name:1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
Formula:C24 H17 F N4 O3 S
SMILES:CS(c1ccc(cc1)c3c(cn(c2ccc(cc2)C#N)n3)C(=O)Nc4cc(ccc4)F)(=O)=O
InChi:InChI=1S/C24H17FN4O3S/c1-33(31,32)21-11-7-17(8-12-21)23-22(24(30)27-19-4-2-3-18(25)13-19)15-29(28-23)20-9-5-16(14-26)6-10-20/h2-13,15H,1H3,(H,27,30)
Definition date:2017-10-02
Last modified:2018-01-05
Release date:2018-01-10
Identifier:1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
CVF
CVF
Name:3-[4-(2-acetamidoethyl)phenyl]benzoic acid
Formula:C17 H17 N O3
SMILES:CC(=O)NCCc1ccc(cc1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C17H17NO3/c1-12(19)18-10-9-13-5-7-14(8-6-13)15-3-2-4-16(11-15)17(20)21/h2-8,11H,9-10H2,1H3,(H,18,19)(H,20,21)
Definition date:2017-07-27
Last modified:2018-01-05
Release date:2018-01-10
Identifier:3-[4-(2-acetamidoethyl)phenyl]benzoic acid
DUY
DUY
Name:(2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
Formula:C29 H40 Br N3 O6
SMILES:C(N3CCC(C(=O)NC(C1CCCC1)C(O)=O)(c2ccc(Br)cc2)CC3)(C4CCCN4C(OC(C)(C)C)=O)=O
InChi:InChI=1S/C29H40BrN3O6/c1-28(2,3)39-27(38)33-16-6-9-22(33)24(34)32-17-14-29(15-18-32,20-10-12-21(30)13-11-20)26(37)31-23(25(35)36)19-7-4-5-8-19/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m0/s1
Definition date:2017-11-08
Last modified:2018-01-05
Release date:2018-01-10
Identifier:(2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
V7V
V7V
Name:3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
Formula:C14 H10 N4 O2
SMILES:OC(=O)c1cccc(c1)c2cccc(c2)c3[nH]nnn3
InChi:InChI=1S/C14H10N4O2/c19-14(20)12-6-2-4-10(8-12)9-3-1-5-11(7-9)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)
Definition date:2017-07-27
Last modified:2018-01-05
Release date:2018-01-10
Identifier:3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
VBC
VBC
Name:3-(4-aminophenyl)benzoic acid
Formula:C13 H11 N O2
SMILES:Nc1ccc(cc1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C13H11NO2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H,14H2,(H,15,16)
Definition date:2017-07-27
Last modified:2018-01-05
Release date:2018-01-10
Identifier:3-(4-aminophenyl)benzoic acid
EAJ
EAJ
Name:3-(2-methoxyphenyl)benzoic acid
Formula:C14 H12 O3
SMILES:COc1ccccc1c2cccc(c2)C(O)=O
InChi:InChI=1S/C14H12O3/c1-17-13-8-3-2-7-12(13)10-5-4-6-11(9-10)14(15)16/h2-9H,1H3,(H,15,16)
Definition date:2017-07-27
Last modified:2018-01-05
Release date:2018-01-10
Identifier:3-(2-methoxyphenyl)benzoic acid
VM7
VM7
Name:3-(3-methylsulfonylphenyl)benzoic acid
Formula:C14 H12 O4 S
SMILES:C[S](=O)(=O)c1cccc(c1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C14H12O4S/c1-19(17,18)13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16)
Definition date:2017-07-27
Last modified:2018-01-05
Release date:2018-01-10
Identifier:3-(3-methylsulfonylphenyl)benzoic acid
AOY
AOY
Name:(3E)-3-[(phenylamino)methylidene]oxan-2-one
Formula:C12 H13 N O2
SMILES:N(c1ccccc1)/C=C2CCCOC2=O
InChi:InChI=1S/C12H13NO2/c14-12-10(5-4-8-15-12)9-13-11-6-2-1-3-7-11/h1-3,6-7,9,13H,4-5,8H2/b10-9+
Definition date:2017-07-20
Last modified:2018-01-05
Release date:2018-01-10
Identifier:(3E)-3-[(phenylamino)methylidene]oxan-2-one
AQ1
AQ1
Name:2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
Formula:C13 H14 F N3 O
SMILES:N2=C(Nc1c(F)cccc1)NC(C=C2CCC)=O
InChi:InChI=1S/C13H14FN3O/c1-2-5-9-8-12(18)17-13(15-9)16-11-7-4-3-6-10(11)14/h3-4,6-8H,2,5H2,1H3,(H2,15,16,17,18)
Definition date:2017-07-20
Last modified:2018-01-05
Release date:2018-01-10
Identifier:2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
EFX
EFX
Name:3-(3-methoxycarbonylphenyl)benzoic acid
Formula:C15 H12 O4
SMILES:COC(=O)c1cccc(c1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C15H12O4/c1-19-15(18)13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(16)17/h2-9H,1H3,(H,16,17)
Definition date:2017-07-27
Last modified:2018-01-05
Release date:2018-01-10
Identifier:3-(3-methoxycarbonylphenyl)benzoic acid
IQQ
IQQ
Name:3-(3-hydroxyphenyl)benzoic acid
Formula:C13 H10 O3
SMILES:OC(=O)c1cccc(c1)c2cccc(O)c2
InChi:InChI=1S/C13H10O3/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8,14H,(H,15,16)
Definition date:2017-07-27
Last modified:2018-01-05
Release date:2018-01-10
Identifier:3-(3-hydroxyphenyl)benzoic acid
F1C
F1C
Name:3,5-bis(3-acetamidophenyl)benzoic acid
Formula:C23 H20 N2 O4
SMILES:CC(=O)Nc1cccc(c1)c2cc(cc(c2)c3cccc(NC(C)=O)c3)C(O)=O
InChi:InChI=1S/C23H20N2O4/c1-14(26)24-21-7-3-5-16(12-21)18-9-19(11-20(10-18)23(28)29)17-6-4-8-22(13-17)25-15(2)27/h3-13H,1-2H3,(H,24,26)(H,25,27)(H,28,29)
Definition date:2017-07-27
Last modified:2018-01-05
Release date:2018-01-10
Identifier:3,5-bis(3-acetamidophenyl)benzoic acid
T7O
T7O
Name:3-[3-(acetyloxymethyl)phenyl]benzoic acid
Formula:C16 H14 O4
SMILES:CC(=O)OCc1cccc(c1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C16H14O4/c1-11(17)20-10-12-4-2-5-13(8-12)14-6-3-7-15(9-14)16(18)19/h2-9H,10H2,1H3,(H,18,19)
Definition date:2017-07-27
Last modified:2018-01-05
Release date:2018-01-10
Identifier:3-[3-(acetyloxymethyl)phenyl]benzoic acid
WVV
WVV
Name:3-(2-fluorophenyl)benzoic acid
Formula:C13 H9 F O2
SMILES:OC(=O)c1cccc(c1)c2ccccc2F
InChi:InChI=1S/C13H9FO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,(H,15,16)
Definition date:2017-07-27
Last modified:2018-01-05
Release date:2018-01-10
Identifier:3-(2-fluorophenyl)benzoic acid
X6P
X6P
Name:3-(1-methylpyrrol-2-yl)benzoic acid
Formula:C12 H11 N O2
SMILES:Cn1cccc1c2cccc(c2)C(O)=O
InChi:InChI=1S/C12H11NO2/c1-13-7-3-6-11(13)9-4-2-5-10(8-9)12(14)15/h2-8H,1H3,(H,14,15)
Definition date:2017-07-27
Last modified:2018-01-05
Release date:2018-01-10
Identifier:3-(1-methylpyrrol-2-yl)benzoic acid
XEV
XEV
Name:3-(3-methoxyphenyl)benzoic acid
Formula:C14 H12 O3
SMILES:COc1cccc(c1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C14H12O3/c1-17-13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16)
Definition date:2017-07-27
Last modified:2018-01-05
Release date:2018-01-10
Identifier:3-(3-methoxyphenyl)benzoic acid
KU4
KU4
Name:2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
Formula:C26 H27 Cl N4 O5
SMILES:C2(=O)C(O)=C(C(=O)NCCOc1ccccc1)N=C(N2)C3CCCN3C(CCc4c(cccc4)Cl)=O
InChi:InChI=1S/C26H27ClN4O5/c27-19-10-5-4-7-17(19)12-13-21(32)31-15-6-11-20(31)24-29-22(23(33)26(35)30-24)25(34)28-14-16-36-18-8-2-1-3-9-18/h1-5,7-10,20,33H,6,11-16H2,(H,28,34)(H,29,30,35)/t20-/m0/s1
Definition date:2017-06-27
Last modified:2017-12-29
Release date:2018-01-03
Identifier:2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
KU9
KU9
Name:2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide
Formula:C26 H25 Cl N4 O4 S
SMILES:C3(=O)C(O)=C(C(=O)NC2Cc1ccccc1C2)N=C(N3)C4CCCN4C(CSc5c(cccc5)Cl)=O
InChi:InChI=1S/C26H25ClN4O4S/c27-18-8-3-4-10-20(18)36-14-21(32)31-11-5-9-19(31)24-29-22(23(33)26(35)30-24)25(34)28-17-12-15-6-1-2-7-16(15)13-17/h1-4,6-8,10,17,19,33H,5,9,11-14H2,(H,28,34)(H,29,30,35)/t19-/m0/s1
Definition date:2017-06-27
Last modified:2017-12-29
Release date:2018-01-03
Identifier:2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide
9TE
9TE
Name:4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
Formula:C17 H18 N2 O4 S
SMILES:COc1cccc(Oc2ccc3N(CN[S](=O)(=O)c3c2)C4CC4)c1
InChi:InChI=1S/C17H18N2O4S/c1-22-13-3-2-4-14(9-13)23-15-7-8-16-17(10-15)24(20,21)18-11-19(16)12-5-6-12/h2-4,7-10,12,18H,5-6,11H2,1H3
Definition date:2017-07-10
Last modified:2017-12-29
Release date:2018-01-03
Identifier:4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
9V8
9V8
Name:[3,5-bis(trifluoromethyl)phenyl]methyl (1~{S},5~{R})-6-[(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
Formula:C23 H19 F6 N5 O3
SMILES:FC(F)(F)c1cc(COC(=O)N2C[CH]3C(CNC(=O)c4ccc5[nH]nnc5c4)[CH]3C2)cc(c1)C(F)(F)F
InChi:InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+
Definition date:2017-07-17
Last modified:2017-12-29
Release date:2018-01-03
Identifier:[3,5-bis(trifluoromethyl)phenyl]methyl (1~{S},5~{R})-6-[(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
BF8
BF8
Name:FE(4)-NI(1)-S(5) CLUSTER with Oxygen
Formula:Fe4 Ni O S4
SMILES:O1[Fe]S[Fe]S[Fe]S[Fe]S[Ni]1
InChi:InChI=1S/4Fe.Ni.O.4S
Definition date:2017-09-29
Last modified:2017-12-29
Release date:2018-01-03
7UX
7UX
Name:1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
Formula:C16 H19 N3 O S
SMILES:CN1CCC(CC1)C(=O)Nc2sc(cn2)c3ccccc3
InChi:InChI=1S/C16H19N3OS/c1-19-9-7-13(8-10-19)15(20)18-16-17-11-14(21-16)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,18,20)
Definition date:2017-01-06
Last modified:2017-12-29
Release date:2018-01-03
Identifier:1-methyl-~{N}-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
7VX
7VX
Name:(4aR,6aR,6aS,6bS,8aS,9R,12aR,14bR)-2,2,6a,6b,9,12a-hexamethyl-10-oxidanylidene-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Formula:C29 H44 O3
SMILES:C[CH]1[CH]2CC[C]3(C)[CH](CC=C4[CH]5CC(C)(C)CC[C]5(CC[C]34C)C(O)=O)[C]2(C)CCC1=O
InChi:InChI=1S/C29H44O3/c1-18-19-9-12-28(6)23(26(19,4)11-10-22(18)30)8-7-20-21-17-25(2,3)13-15-29(21,24(31)32)16-14-27(20,28)5/h7,18-19,21,23H,8-17H2,1-6H3,(H,31,32)/t18-,19+,21-,23-,26-,27-,28+,29-/m1/s1
Definition date:2017-01-20
Last modified:2017-12-29
Release date:2018-01-03
Identifier:(4~{a}~{R},6~{a}~{R},6~{a}~{S},6~{b}~{S},8~{a}~{S},9~{R},12~{a}~{R},14~{b}~{R})-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-10-oxidanylidene-1,3,4,5,6,6~{a},7,8,8~{a},9,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
7Y9
7Y9
Name:4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
Formula:C30 H30 N2 O3
SMILES:CC(C)(c1ccc(O)cc1)c2ccc(OCc3cccc(COc4ccc(cc4)C(N)=N)c3)cc2
InChi:InChI=1S/C30H30N2O3/c1-30(2,24-8-12-26(33)13-9-24)25-10-16-28(17-11-25)35-20-22-5-3-4-21(18-22)19-34-27-14-6-23(7-15-27)29(31)32/h3-18,33H,19-20H2,1-2H3,(H3,31,32)
Definition date:2017-02-09
Last modified:2017-12-29
Release date:2018-01-03
Identifier:4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

235458

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