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6RW

6RW
Name:	2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine
Formula:	C12 H18 N2 O2 S
SMILES:	Cc1ncccc1N[CH]2CCC[CH]2[S](C)(=O)=O
InChi:	InChI=1S/C12H18N2O2S/c1-9-10(6-4-8-13-9)14-11-5-3-7-12(11)17(2,15)16/h4,6,8,11-12,14H,3,5,7H2,1-2H3/t11-,12+/m1/s1
Definition date:	2016-06-09
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine

6RY

6RY
Name:	~{N}-[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-pyridin-3-amine
Formula:	C16 H18 N2 O2
SMILES:	C[CH](Nc1cccnc1C)c2ccc3OCCOc3c2
InChi:	InChI=1S/C16H18N2O2/c1-11(18-14-4-3-7-17-12(14)2)13-5-6-15-16(10-13)20-9-8-19-15/h3-7,10-11,18H,8-9H2,1-2H3/t11-/m0/s1
Definition date:	2016-06-09
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	~{N}-[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-pyridin-3-amine

6RZ

6RZ
Name:	2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]pyridin-3-amine
Formula:	C10 H16 N2 O2 S
SMILES:	C[CH](C[S](C)(=O)=O)Nc1cccnc1C
InChi:	InChI=1S/C10H16N2O2S/c1-8(7-15(3,13)14)12-10-5-4-6-11-9(10)2/h4-6,8,12H,7H2,1-3H3/t8-/m1/s1
Definition date:	2016-06-09
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]pyridin-3-amine

6S0

6S0
Name:	2-methyl-~{N}-[(1~{S})-1-thieno[3,2-b]pyridin-6-ylethyl]pyridin-3-amine
Formula:	C15 H15 N3 S
SMILES:	C[CH](Nc1cccnc1C)c2cnc3ccsc3c2
InChi:	InChI=1S/C15H15N3S/c1-10(18-13-4-3-6-16-11(13)2)12-8-15-14(17-9-12)5-7-19-15/h3-10,18H,1-2H3/t10-/m0/s1
Definition date:	2016-06-09
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	2-methyl-~{N}-[(1~{S})-1-thieno[3,2-b]pyridin-6-ylethyl]pyridin-3-amine

5LP

5LP
Name:	2-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methyl-benzoic acid
Formula:	C15 H14 Cl N3 O3
SMILES:	Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(Cl)cc2N)c1
InChi:	InChI=1S/C15H14ClN3O3/c1-8-2-4-10(14(20)21)13(6-8)19-15(22)18-12-5-3-9(16)7-11(12)17/h2-7H,17H2,1H3,(H,20,21)(H2,18,19,22)
Definition date:	2015-10-20
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	2-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methyl-benzoic acid

5M2

5M2
Name:	(~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
Formula:	C13 H11 N O4
SMILES:	Cc1c(ccc2[nH]ccc12)C(=O)C=C(O)C(O)=O
InChi:	InChI=1S/C13H11NO4/c1-7-8-4-5-14-10(8)3-2-9(7)11(15)6-12(16)13(17)18/h2-6,14,16H,1H3,(H,17,18)/b12-6-
Definition date:	2015-10-21
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	(~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid

5O0

5O0
Name:	4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonyloxybenzoic acid
Formula:	C20 H16 Cl N3 O6 S
SMILES:	Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Oc3ccc(cc3)C(O)=O
InChi:	InChI=1S/C20H16ClN3O6S/c21-13-6-9-18(17(22)10-13)24-20(27)23-14-2-1-3-16(11-14)31(28,29)30-15-7-4-12(5-8-15)19(25)26/h1-11H,22H2,(H,25,26)(H2,23,24,27)
Definition date:	2015-10-29
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonyloxybenzoic acid

5O3

5O3
Name:	4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid
Formula:	C20 H17 Cl N4 O5 S
SMILES:	Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Nc3ccc(cc3)C(O)=O
InChi:	InChI=1S/C20H17ClN4O5S/c21-13-6-9-18(17(22)10-13)24-20(28)23-15-2-1-3-16(11-15)31(29,30)25-14-7-4-12(5-8-14)19(26)27/h1-11,25H,22H2,(H,26,27)(H2,23,24,28)
Definition date:	2015-10-29
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid

5VT

5VT
Name:	(2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide
Formula:	C26 H29 N3 O3
SMILES:	COc1ccc(CCNC(=O)[CH]2CCCN2C(=O)NCc3cccc4ccccc34)cc1
InChi:	InChI=1S/C26H29N3O3/c1-32-22-13-11-19(12-14-22)15-16-27-25(30)24-10-5-17-29(24)26(31)28-18-21-8-4-7-20-6-2-3-9-23(20)21/h2-4,6-9,11-14,24H,5,10,15-18H2,1H3,(H,27,30)(H,28,31)/t24-/m0/s1
Definition date:	2015-12-12
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	(2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide

5W5

5W5
Name:	methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate
Formula:	C22 H22 F3 N3 O5
SMILES:	COC(=O)c1ccccc1CNC(=O)N2CCC[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3
InChi:	InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1
Definition date:	2015-12-15
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate

5WC

5WC
Name:	1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide
Formula:	C23 H22 Cl F N6 O3
SMILES:	C[CH](NC(=O)[CH]1C[CH]2C[CH]2N1C(=O)Cn3nc(C(N)=O)c4ccncc34)c5cccc(Cl)c5F
InChi:	InChI=1S/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/m1/s1
Definition date:	2015-12-15
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide

5WD

5WD
Name:	3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid
Formula:	C17 H14 N2 O4
SMILES:	NC(=O)c1[nH]c2ccc(OCc3cccc(c3)C(O)=O)cc2c1
InChi:	InChI=1S/C17H14N2O4/c18-16(20)15-8-12-7-13(4-5-14(12)19-15)23-9-10-2-1-3-11(6-10)17(21)22/h1-8,19H,9H2,(H2,18,20)(H,21,22)
Definition date:	2015-12-15
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid

5X1

5X1
Name:	3-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide
Formula:	C28 H31 F3 N6 O
SMILES:	C[CH]1CN(Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)ccc12)c5cncnc5
InChi:	InChI=1S/C28H31F3N6O/c1-19-15-37(25-13-32-18-33-14-25)17-22-12-24(3-4-26(19)22)34-27(38)21-9-20(10-23(11-21)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,9-14,18-19H,5-8,15-17H2,1-2H3,(H,34,38)/t19-/m0/s1
Definition date:	2015-12-17
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	3-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide

5YA

5YA
Name:	4-naphthalen-1-yl-~{N}-oxidanyl-benzamide
Formula:	C17 H13 N O2
SMILES:	ONC(=O)c1ccc(cc1)c2cccc3ccccc23
InChi:	InChI=1S/C17H13NO2/c19-17(18-20)14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,20H,(H,18,19)
Definition date:	2016-01-05
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	4-naphthalen-1-yl-~{N}-oxidanyl-benzamide

E6D

E6D
Name:	ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate
Formula:	C17 H32 N2 O5
SMILES:	CC(C)CCNC(=O)C(CC(C)C)NC(=O)C(O)CC(=O)OCC
InChi:	InChI=1S/C17H32N2O5/c1-6-24-15(21)10-14(20)17(23)19-13(9-12(4)5)16(22)18-8-7-11(2)3/h11-14,20H,6-10H2,1-5H3,(H,18,22)(H,19,23)/t13-,14-/m0/s1
Definition date:	2015-12-01
Last modified:	2016-10-20
Release date:	2016-04-13
Identifier:	ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate

3KV

3KV
Name:	retinoic acid
Formula:	C20 H28 O2
SMILES:	C1C(=C(C(C)(CC1)C)[C@H]=[C@H]C(=[C@H]C=CC(=CC(O)=O)C)C)C
InChi:	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
Synonyms:	trans Retinoic acid
Definition date:	2014-09-08
Last modified:	2016-10-18
Release date:	2015-04-08
Identifier:	retinoic acid

RC4

RC4
Name:	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea
Formula:	C16 H18 B N2 O5
SMILES:	COc1ccc(C)cc1NC(=O)Nc2ccc3CO[B-](O)(O)c3c2
InChi:	InChI=1S/C16H18BN2O5/c1-10-3-6-15(23-2)14(7-10)19-16(20)18-12-5-4-11-9-24-17(21,22)13(11)8-12/h3-8,21-22H,9H2,1-2H3,(H2,18,19,20)/q-1
Definition date:	2016-08-01
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea

78W

78W
Name:	2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate
Formula:	C17 H13 Cl2 F N2 O2 S
SMILES:	CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl)cc2
InChi:	InChI=1S/C17H13Cl2FN2O2S/c1-10(23)9-25-17(21-12-7-5-11(18)6-8-12)22-16(24)15-13(19)3-2-4-14(15)20/h2-8H,9H2,1H3,(H,21,22,24)
Definition date:	2016-09-14
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate

7AV

7AV
Name:	{2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone
Formula:	C26 H22 Cl N3 O2 S
SMILES:	c1c5c(ccc1c2csc(n2)NC)N(C(c3ccccc3OCc4ccc(cc4)Cl)=O)CC5
InChi:	InChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29)
Definition date:	2016-09-26
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	{2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone

J55

J55
Name:	1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
Formula:	C18 H16 Br N7 O3 S
SMILES:	O=C(C1SCCN1C(Cn3c2ncccc2c(n3)C(N)=O)=O)Nc4nc(ccc4)Br
InChi:	InChI=1S/C18H16BrN7O3S/c19-11-4-1-5-12(22-11)23-17(29)18-25(7-8-30-18)13(27)9-26-16-10(3-2-6-21-16)14(24-26)15(20)28/h1-6,18H,7-9H2,(H2,20,28)(H,22,23,29)/t18-/m0/s1
Definition date:	2016-09-15
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

J56

J56
Name:	(2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide
Formula:	C18 H16 Br N5 O2 S
SMILES:	O=C(C1SCCN1C(=O)Cn3c2ccccc2cn3)Nc4nc(ccc4)Br
InChi:	InChI=1S/C18H16BrN5O2S/c19-14-6-3-7-15(21-14)22-17(26)18-23(8-9-27-18)16(25)11-24-13-5-2-1-4-12(13)10-20-24/h1-7,10,18H,8-9,11H2,(H,21,22,26)/t18-/m0/s1
Definition date:	2016-09-15
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	(2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide

5JV

5JV
Name:	4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid
Formula:	C13 H17 N2 O7 P
SMILES:	O=C(O)CC/C(N=Cc1c(cnc(c1O)C)COP(O)(O)=O)=C
InChi:	InChI=1S/C13H17N2O7P/c1-8(3-4-12(16)17)14-6-11-10(7-22-23(19,20)21)5-15-9(2)13(11)18/h5-6,18H,1,3-4,7H2,2H3,(H,16,17)(H2,19,20,21)/b14-6+
Definition date:	2015-10-05
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid

6VH

6VH
Name:	(1~{R},3~{S},5~{Z})-5-[2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(6~{R})-1,1,1-tris(fluoranyl)-10-methyl-2,10-bis(oxidanyl)-2-(trifluoromethyl)undeca-3,8-diyn-6-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Formula:	C32 H40 F6 O4
SMILES:	CC(C)(O)C#CC[CH](CC#CC(O)(C(F)(F)F)C(F)(F)F)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:	InChI=1S/C32H40F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,6,8-10,13-14,16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1
Definition date:	2016-07-06
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	(1~{R},3~{S},5~{Z})-5-[2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(6~{R})-1,1,1-tris(fluoranyl)-10-methyl-2,10-bis(oxidanyl)-2-(trifluoromethyl)undeca-3,8-diyn-6-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

6ZP

6ZP
Name:	2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile
Formula:	C23 H15 N3 O
SMILES:	N#Cc1ccccc1C3=CC(c2ncccc2)=CN(C3=O)c4ccccc4
InChi:	InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H
Definition date:	2016-08-01
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile

6ZQ

6ZQ
Name:	3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one
Formula:	C26 H26 Cl F N4 O
SMILES:	Clc1ccccc1N3C(=O)c2cc(F)ccc2N=C3CCc4nc(ccc4)CN(CC)CC
InChi:	InChI=1S/C26H26ClFN4O/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27/h5-12,14,16H,3-4,13,15,17H2,1-2H3
Definition date:	2016-08-01
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one

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