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5XF

5XF
Name:	~{N}-(1,3-dimethyl-2-oxidanylidene-6-pyrrolidin-1-yl-benzimidazol-5-yl)-2-methoxy-benzamide
Formula:	C21 H24 N4 O3
SMILES:	COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCCC4
InChi:	InChI=1S/C21H24N4O3/c1-23-17-12-15(22-20(26)14-8-4-5-9-19(14)28-3)16(25-10-6-7-11-25)13-18(17)24(2)21(23)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,26)
Definition date:	2015-12-20
Last modified:	2015-12-24
Release date:	2015-12-29
Identifier:	~{N}-(1,3-dimethyl-2-oxidanylidene-6-pyrrolidin-1-yl-benzimidazol-5-yl)-2-methoxy-benzamide

E42

E42
Name:	(R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid
Formula:	C15 H15 N O3
SMILES:	c1c(cccc1CC(C(=O)O)N)c2cccc(c2)O
InChi:	InChI=1S/C15H15NO3/c16-14(15(18)19)8-10-3-1-4-11(7-10)12-5-2-6-13(17)9-12/h1-7,9,14,17H,8,16H2,(H,18,19)/t14-/m1/s1
Definition date:	2015-07-02
Last modified:	2015-12-24
Release date:	2015-12-29
Identifier:	(2R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid (non-preferred name)

4T8

4T8
Name:	5'-({[(2R,3R)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-hydroxybutyl]sulfonyl}amino)-5'-deoxyadenosine
Formula:	C25 H44 N9 O12 P S2
SMILES:	OP(OCC(C(C(NCCC(NCCSC(CS(NCC3C(O)C(O)C(n2c1ncnc(c1nc2)N)O3)(=O)=O)C(N)CO)=O)=O)O)(C)C)O
InChi:	InChI=1S/C25H44N9O12PS2/c1-25(2,10-45-47(41)42)20(39)23(40)29-4-3-16(36)28-5-6-48-15(13(26)8-35)9-49(43,44)33-7-14-18(37)19(38)24(46-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-15,18-20,24,33,35,37-39,41-42H,3-10,26H2,1-2H3,(H,28,36)(H,29,40)(H2,27,30,31)/t13-,14-,15+,18-,19-,20+,24-/m1/s1
Definition date:	2015-05-21
Last modified:	2015-12-24
Release date:	2015-12-29
Identifier:	5'-({[(2R,3R)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-hydroxybutyl]sulfonyl}amino)-5'-deoxyadenosine

4ZK

4ZK
Name:	3,4-dichloro-5-(5-hydroxypyridin-3-yl)-L-phenylalanine
Formula:	C14 H12 Cl2 N2 O3
SMILES:	NC(C(O)=O)Cc1cc(Cl)c(Cl)c(c1)c2cncc(c2)O
InChi:	InChI=1S/C14H12Cl2N2O3/c15-11-2-7(3-12(17)14(20)21)1-10(13(11)16)8-4-9(19)6-18-5-8/h1-2,4-6,12,19H,3,17H2,(H,20,21)/t12-/m0/s1
Definition date:	2015-07-02
Last modified:	2015-12-24
Release date:	2015-12-29
Identifier:	3,4-dichloro-5-(5-hydroxypyridin-3-yl)-L-phenylalanine

5MT

5MT
Name:	4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
Formula:	C21 H18 F N7 O2 S
SMILES:	C[CH](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3n2c4cccc(c4)[S](C)(=O)=O
InChi:	InChI=1S/C21H18FN7O2S/c1-12(27-20-16(10-23)19(24)25-11-26-20)21-28-17-7-6-13(22)8-18(17)29(21)14-4-3-5-15(9-14)32(2,30)31/h3-9,11-12H,1-2H3,(H3,24,25,26,27)/t12-/m0/s1
Definition date:	2015-10-22
Last modified:	2015-12-24
Release date:	2015-12-29
Identifier:	4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

5Q2

5Q2
Name:	4-[2-(4-chlorophenyl)ethylamino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
Formula:	C25 H28 Cl N5 O2
SMILES:	CN1CCN(CC1)c2ccc(NC(=O)C3=C(NCCc4ccc(Cl)cc4)C=CNC3=O)cc2
InChi:	InChI=1S/C25H28ClN5O2/c1-30-14-16-31(17-15-30)21-8-6-20(7-9-21)29-25(33)23-22(11-13-28-24(23)32)27-12-10-18-2-4-19(26)5-3-18/h2-9,11,13H,10,12,14-17H2,1H3,(H,29,33)(H2,27,28,32)
Definition date:	2015-11-09
Last modified:	2015-12-24
Release date:	2015-12-29
Identifier:	4-[2-(4-chlorophenyl)ethylamino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide

5Q3

5Q3
Name:	4-[(2-azanylpyrimidin-4-yl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
Formula:	C21 H24 N8 O2
SMILES:	CN1CCN(CC1)c2ccc(NC(=O)C3=C(Nc4ccnc(N)n4)C=CNC3=O)cc2
InChi:	InChI=1S/C21H24N8O2/c1-28-10-12-29(13-11-28)15-4-2-14(3-5-15)25-20(31)18-16(6-8-23-19(18)30)26-17-7-9-24-21(22)27-17/h2-9H,10-13H2,1H3,(H,25,31)(H4,22,23,24,26,27,30)
Definition date:	2015-11-09
Last modified:	2015-12-24
Release date:	2015-12-29
Identifier:	4-[(2-azanylpyrimidin-4-yl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide

5Q4

5Q4
Name:	4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
Formula:	C24 H27 N5 O3
SMILES:	COc1ccccc1NC2=C(C(=O)NC=C2)C(=O)Nc3ccc(cc3)N4CCN(C)CC4
InChi:	InChI=1S/C24H27N5O3/c1-28-13-15-29(16-14-28)18-9-7-17(8-10-18)26-24(31)22-20(11-12-25-23(22)30)27-19-5-3-4-6-21(19)32-2/h3-12H,13-16H2,1-2H3,(H,26,31)(H2,25,27,30)
Definition date:	2015-11-09
Last modified:	2015-12-24
Release date:	2015-12-29
Identifier:	4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide

5SR

5SR
Name:	[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-carboxy-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate
Formula:	C13 H18 N4 O9 P2 S
SMILES:	Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)([O-])=O)sc2C(O)=O)c(N)n1
InChi:	InChI=1S/C13H18N4O9P2S/c1-7-10(3-4-25-28(23,24)26-27(20,21)22)29-12(13(18)19)17(7)6-9-5-15-8(2)16-11(9)14/h5H,3-4,6H2,1-2H3,(H5-,14,15,16,18,19,20,21,22,23,24)
Definition date:	2015-11-24
Last modified:	2015-12-24
Release date:	2015-12-29
Identifier:	[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-carboxy-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate

45H

45H
Name:	beta,beta-carotene-4,4'-dione
Formula:	C40 H52 O2
SMILES:	O=C1CCC(C)(C(=C1C)[C@H]=[C@H]C(C)=[C@H][C@H]=[C@H]C(=[C@H]C=CC=C(C=CC=C(C=CC=2C(C)(CCC(=O)C=2C)C)C)C)C)C
InChi:	InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
Synonyms:	Isomer of Canthaxanthin
Definition date:	2015-02-09
Last modified:	2015-12-21
Release date:	2015-07-15
Identifier:	beta,beta-carotene-4,4'-dione

3VY

3VY
Name:	(1-methyl-1H-indol-3-yl)acetic acid
Formula:	C11 H11 N O2
SMILES:	O=C(O)Cc2c1ccccc1n(c2)C
InChi:	InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)
Definition date:	2014-11-21
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	(1-methyl-1H-indol-3-yl)acetic acid

3VZ

3VZ
Name:	{6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid
Formula:	C26 H27 N3 O2
SMILES:	O=C(O)Cc2c1ccc(cc1n(c2)Cc3ccc(cc3)C(C)C)c4cc(N)cc(N)c4
InChi:	InChI=1S/C26H27N3O2/c1-16(2)18-5-3-17(4-6-18)14-29-15-21(12-26(30)31)24-8-7-19(11-25(24)29)20-9-22(27)13-23(28)10-20/h3-11,13,15-16H,12,14,27-28H2,1-2H3,(H,30,31)
Definition date:	2014-11-21
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	{6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid

3Y6

3Y6
Name:	3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid
Formula:	C24 H25 B N4 O9
SMILES:	O=C3C(=O)N(C=CN3C(=O)NC(c1ccc(O)cc1)C(=O)NC(B(O)O)Cc2cccc(C(=O)O)c2)CC
InChi:	InChI=1S/C24H25BN4O9/c1-2-28-10-11-29(22(33)21(28)32)24(36)27-19(15-6-8-17(30)9-7-15)20(31)26-18(25(37)38)13-14-4-3-5-16(12-14)23(34)35/h3-12,18-19,30,37-38H,2,13H2,1H3,(H,26,31)(H,27,36)(H,34,35)/t18-,19+/m0/s1
Definition date:	2014-12-09
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid

Y3J

Y3J
Name:	5,5-DIFLUOROMETHYL ADENOSINE
Formula:	C10 H11 F2 N5 O3
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](C(F)F)[CH](O)[CH]3O
InChi:	InChI=1S/C10H11F2N5O3/c11-7(12)6-4(18)5(19)10(20-6)17-2-16-3-8(13)14-1-15-9(3)17/h1-2,4-7,10,18-19H,(H2,13,14,15)/t4-,5-,6-,10+/m0/s1
Definition date:	2015-10-05
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	(2R,4S,5S)-2-(6-aminopurin-9-yl)-5-[bis(fluoranyl)methyl]oxolane-3,4-diol

S8M

S8M
Name:	(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol
Formula:	C14 H20 N10 O3 S
SMILES:	N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4[nH]nnn4
InChi:	InChI=1S/C14H20N10O3S/c15-6(12-20-22-23-21-12)1-2-28-3-7-9(25)10(26)14(27-7)24-5-19-8-11(16)17-4-18-13(8)24/h4-7,9-10,14,25-26H,1-3,15H2,(H2,16,17,18)(H,20,21,22,23)/t6-,7+,9+,10+,14+/m0/s1
Definition date:	2015-10-23
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol

UP8

UP8
Name:	3-AMINOBENZENE-1,2-DICARBOXYLIC ACID
Formula:	C8 H7 N O4
SMILES:	Nc1cccc(C(O)=O)c1C(O)=O
InChi:	InChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
Definition date:	2015-12-02
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	3-azanylphthalic acid

KYD

KYD
Name:	3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
Formula:	C6 H8 N2 O2
SMILES:	Cc1[nH]nc(C)c1C(O)=O
InChi:	InChI=1S/C6H8N2O2/c1-3-5(6(9)10)4(2)8-7-3/h1-2H3,(H,7,8)(H,9,10)
Definition date:	2015-12-02
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	3,5-dimethyl-1H-pyrazole-4-carboxylic acid

53O

53O
Name:	1-(biphenyl-3-yl)-1H-imidazole
Formula:	C15 H12 N2
SMILES:	c1n(cnc1)c2cccc(c2)c3ccccc3
InChi:	InChI=1S/C15H12N2/c1-2-5-13(6-3-1)14-7-4-8-15(11-14)17-10-9-16-12-17/h1-12H
Definition date:	2015-07-22
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	1-(biphenyl-3-yl)-1H-imidazole

R2N

R2N
Name:	5-bromo-1-methyl-1H-indole-2-carboxylic acid
Formula:	C10 H8 Br N O2
SMILES:	Cn1c(cc2cc(Br)ccc12)C(O)=O
InChi:	InChI=1S/C10H8BrNO2/c1-12-8-3-2-7(11)4-6(8)5-9(12)10(13)14/h2-5H,1H3,(H,13,14)
Definition date:	2015-12-16
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	5-bromanyl-1-methyl-indole-2-carboxylic acid

4W5

4W5
Name:	ethyl 2H-indazole-5-carboxylate
Formula:	C10 H10 N2 O2
SMILES:	c2c1cnnc1ccc2C(=O)OCC
InChi:	InChI=1S/C10H10N2O2/c1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9/h3-6H,2H2,1H3,(H,11,12)
Definition date:	2015-06-09
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	ethyl 2H-indazole-5-carboxylate

5PF

5PF
Name:	(1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
Formula:	C18 H21 F N2 O
SMILES:	O[CH](C[CH]1n2cncc2c3cccc(F)c13)C4CCCCC4
InChi:	InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2/t15-,17+/m0/s1
Definition date:	2015-11-04
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	(1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol

5PJ

5PJ
Name:	1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone
Formula:	C18 H19 F N2 O
SMILES:	Fc1cccc2c3cncn3[CH](CC(=O)C4CCCCC4)c12
InChi:	InChI=1S/C18H19FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15H,1-3,5-6,9H2/t15-/m0/s1
Definition date:	2015-11-04
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone

5PK

5PK
Name:	(1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
Formula:	C18 H22 N2 O
SMILES:	O[CH](C[CH]1n2cncc2c3ccccc13)C4CCCCC4
InChi:	InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2/t16-,18+/m0/s1
Definition date:	2015-11-04
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	(1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol

UFV

UFV
Name:	3-BROMO-5-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE
Formula:	C7 H6 Br F3 N2
SMILES:	Nc1cc(cc(Br)c1N)C(F)(F)F
InChi:	InChI=1S/C7H6BrF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
Definition date:	2015-09-10
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	3-bromanyl-5-(trifluoromethyl)benzene-1,2-diamine

Y0V

Y0V
Name:	2-hydroxy-3,5-diiodo-4-(1H-pyrrol-1-yl)benzoic acid
Formula:	C11 H7 I2 N O3
SMILES:	OC(=O)c1cc(I)c(n2cccc2)c(I)c1O
InChi:	InChI=1S/C11H7I2NO3/c12-7-5-6(11(16)17)10(15)8(13)9(7)14-3-1-2-4-14/h1-5,15H,(H,16,17)
Definition date:	2015-09-11
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-benzoic acid

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