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77E

77E
Name:	(4R)-4-amino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hexanoic acid
Formula:	C13 H21 N2 O7 P
SMILES:	OP(O)(=O)OCc1cnc(c(c1CCC(N)CCC(O)=O)O)C
InChi:	InChI=1S/C13H21N2O7P/c1-8-13(18)11(4-2-10(14)3-5-12(16)17)9(6-15-8)7-22-23(19,20)21/h6,10,18H,2-5,7,14H2,1H3,(H,16,17)(H2,19,20,21)/t10-/m1/s1
Definition date:	2016-09-08
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	(4R)-4-amino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hexanoic acid

77J

77J
Name:	N-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
Formula:	C13 H13 N3 O3 S
SMILES:	C=1(NC(=O)C=C(N=1)c2ccccc2)SCCC(NO)=O
InChi:	InChI=1S/C13H13N3O3S/c17-11(16-19)6-7-20-13-14-10(8-12(18)15-13)9-4-2-1-3-5-9/h1-5,8,19H,6-7H2,(H,16,17)(H,14,15,18)
Definition date:	2016-03-09
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	N-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

77W

77W
Name:	(2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid
Formula:	C25 H22 F N O3
SMILES:	c4c(cc3CCN(c1ccc(cc1)F)C(C)(c2ccc(cc2)[C@H]=[C@H]C(O)=O)c3c4)O
InChi:	InChI=1S/C25H22FNO3/c1-25(19-5-2-17(3-6-19)4-13-24(29)30)23-12-11-22(28)16-18(23)14-15-27(25)21-9-7-20(26)8-10-21/h2-13,16,28H,14-15H2,1H3,(H,29,30)/b13-4+/t25-/m1/s1
Definition date:	2016-09-09
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	(2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid

782

782
Name:	(2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid
Formula:	C28 H29 N O3
SMILES:	c3c(cc2CCN(C(c1ccc(cc1)[C@H]=[C@H]C(=O)O)(C)c2c3)c4ccc(cc4)C(C)C)O
InChi:	InChI=1S/C28H29NO3/c1-19(2)21-7-11-24(12-8-21)29-17-16-22-18-25(30)13-14-26(22)28(29,3)23-9-4-20(5-10-23)6-15-27(31)32/h4-15,18-19,30H,16-17H2,1-3H3,(H,31,32)/b15-6+/t28-/m1/s1
Definition date:	2016-09-12
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	(2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid

JNI

JNI
Name:	~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine
Formula:	C31 H30 N8
SMILES:	Nc1nccc(n1)N(Cc2ccccc2)c3ccccc3c4cccc(c4)c5cnc(nc5)N6CCNCC6
InChi:	InChI=1S/C31H30N8/c32-30-34-14-13-29(37-30)39(22-23-7-2-1-3-8-23)28-12-5-4-11-27(28)25-10-6-9-24(19-25)26-20-35-31(36-21-26)38-17-15-33-16-18-38/h1-14,19-21,33H,15-18,22H2,(H2,32,34,37)
Definition date:	2017-01-12
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine

81G

81G
Name:	(1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one
Formula:	C21 H21 F N4 O2 S
SMILES:	n5ncc(c1sc4c(c1)NC2(CCC(CC2)(O)c3ccc(cc3)F)NC4=O)c5C
InChi:	InChI=1S/C21H21FN4O2S/c1-12-15(11-23-26-12)17-10-16-18(29-17)19(27)25-21(24-16)8-6-20(28,7-9-21)13-2-4-14(22)5-3-13/h2-5,10-11,24,28H,6-9H2,1H3,(H,23,26)(H,25,27)/t20-,21+
Definition date:	2016-12-14
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	(1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one

7IA

7IA
Name:	[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid
Formula:	C12 H10 N2 O3 S
SMILES:	C(SC=1NC(=O)C=C(N=1)c2ccccc2)C(=O)O
InChi:	InChI=1S/C12H10N2O3S/c15-10-6-9(8-4-2-1-3-5-8)13-12(14-10)18-7-11(16)17/h1-6H,7H2,(H,16,17)(H,13,14,15)
Definition date:	2016-03-16
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid

3Y7

3Y7
Name:	7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine
Formula:	C10 H12 N4 O2
SMILES:	n1onc2c(ccc(c12)N)N3CCOCC3
InChi:	InChI=1S/C10H12N4O2/c11-7-1-2-8(10-9(7)12-16-13-10)14-3-5-15-6-4-14/h1-2H,3-6,11H2
Definition date:	2014-12-10
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine

P60

P60
Name:	5-(2-fluorophenyl)-1,3-oxazole-4-carboxylic acid
Formula:	C10 H6 F N O3
SMILES:	c1cc(c(cc1)F)c2c(C(O)=O)nco2
InChi:	InChI=1S/C10H6FNO3/c11-7-4-2-1-3-6(7)9-8(10(13)14)12-5-15-9/h1-5H,(H,13,14)
Definition date:	2016-03-17
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	5-(2-fluorophenyl)-1,3-oxazole-4-carboxylic acid

6C4

6C4
Name:	N-(cyclopentylmethyl)cyclopentanecarboxamide
Formula:	C12 H21 N O
SMILES:	C2(C(=O)NCC1CCCC1)CCCC2
InChi:	InChI=1S/C12H21NO/c14-12(11-7-3-4-8-11)13-9-10-5-1-2-6-10/h10-11H,1-9H2,(H,13,14)
Definition date:	2016-03-09
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	N-(cyclopentylmethyl)cyclopentanecarboxamide

6C5

6C5
Name:	N-(cyclopentylmethyl)pyrrolidine-1-carboxamide
Formula:	C11 H20 N2 O
SMILES:	C1CCCN1C(NCC2CCCC2)=O
InChi:	InChI=1S/C11H20N2O/c14-11(13-7-3-4-8-13)12-9-10-5-1-2-6-10/h10H,1-9H2,(H,12,14)
Definition date:	2016-03-09
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	N-(cyclopentylmethyl)pyrrolidine-1-carboxamide

6C8

6C8
Name:	(2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
Formula:	C11 H13 N O2
SMILES:	O=C(C=Cc1cocc1)N2CCCC2
InChi:	InChI=1S/C11H13NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h3-5,8-9H,1-2,6-7H2/b4-3+
Definition date:	2016-03-09
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	(2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one

6C9

6C9
Name:	N-{[(3S)-oxolan-3-yl]methyl}pyrrolidine-1-carboxamide
Formula:	C10 H18 N2 O2
SMILES:	O=C(N1CCCC1)NCC2CCOC2
InChi:	InChI=1S/C10H18N2O2/c13-10(12-4-1-2-5-12)11-7-9-3-6-14-8-9/h9H,1-8H2,(H,11,13)/t9-/m0/s1
Definition date:	2016-03-09
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	N-{[(3S)-oxolan-3-yl]methyl}pyrrolidine-1-carboxamide

6CC

6CC
Name:	5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzene-1-sulfonamide
Formula:	C9 H8 Cl N3 O2 S2
SMILES:	c2c(c1cc(c(Cl)cc1)S(=O)(=O)N)nc(N)s2
InChi:	InChI=1S/C9H8ClN3O2S2/c10-6-2-1-5(3-8(6)17(12,14)15)7-4-16-9(11)13-7/h1-4H,(H2,11,13)(H2,12,14,15)
Definition date:	2016-03-10
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzene-1-sulfonamide

6CX

6CX
Name:	5'-{[(3S)-3-amino-3-carboxypropyl][(1H-imidazol-4-yl)methyl]amino}-5'-deoxyadenosine
Formula:	C18 H25 N9 O5
SMILES:	c2nc1n(cnc1c(n2)N)C4C(C(C(CN(Cc3cncn3)CCC(C(O)=O)N)O4)O)O
InChi:	InChI=1S/C18H25N9O5/c19-10(18(30)31)1-2-26(4-9-3-21-6-22-9)5-11-13(28)14(29)17(32-11)27-8-25-12-15(20)23-7-24-16(12)27/h3,6-8,10-11,13-14,17,28-29H,1-2,4-5,19H2,(H,21,22)(H,30,31)(H2,20,23,24)/t10-,11+,13+,14+,17+/m0/s1
Definition date:	2016-03-15
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	5'-{[(3S)-3-amino-3-carboxypropyl][(1H-imidazol-4-yl)methyl]amino}-5'-deoxyadenosine

6E1

6E1
Name:	3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-1-thio-beta-D-galactopyranoside
Formula:	C28 H28 F8 N2 O12 S
SMILES:	c4(c(OC)c(F)c(c(C(NC3C(C(SC2C(C(NC(c1c(F)c(c(OC)c(F)c1F)F)=O)C(O)C(O2)CO)O)OC(C3O)CO)O)=O)c4F)F)F
InChi:	InChI=1S/C28H28F8N2O12S/c1-47-23-13(33)9(29)7(10(30)14(23)34)25(45)37-17-19(41)5(3-39)49-27(21(17)43)51-28-22(44)18(20(42)6(4-40)50-28)38-26(46)8-11(31)15(35)24(48-2)16(36)12(8)32/h5-6,17-22,27-28,39-44H,3-4H2,1-2H3,(H,37,45)(H,38,46)/t5-,6-,17+,18+,19+,20+,21-,22-,27+,28+/m1/s1
Definition date:	2016-03-18
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-1-thio-beta-D-galactopyranoside

6E3

6E3
Name:	2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione
Formula:	C10 H12 N2 O2
SMILES:	O=C1C(=C(C)N2N1C(C(C)=C2C)=O)C
InChi:	InChI=1S/C10H12N2O2/c1-5-7(3)11-8(4)6(2)10(14)12(11)9(5)13/h1-4H3
Definition date:	2016-03-19
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione

6FG

6FG
Name:	3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
Formula:	C11 H15 N O2
SMILES:	O=C(N1CCCC1)CCc2ccoc2
InChi:	InChI=1S/C11H15NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h5,8-9H,1-4,6-7H2
Definition date:	2016-03-30
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one

6FR

6FR
Name:	1-[(2-cyclopentylethyl)sulfonyl]pyrrolidine
Formula:	C11 H21 N O2 S
SMILES:	O=S(CCC1CCCC1)(=O)N2CCCC2
InChi:	InChI=1S/C11H21NO2S/c13-15(14,12-8-3-4-9-12)10-7-11-5-1-2-6-11/h11H,1-10H2
Definition date:	2016-03-31
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	1-[(2-cyclopentylethyl)sulfonyl]pyrrolidine

6LE

6LE
Name:	(1S)-2-amino-1-(4-chlorophenyl)ethan-1-ol
Formula:	C8 H10 Cl N O
SMILES:	c1c(ccc(c1)C(CN)O)Cl
InChi:	InChI=1S/C8H10ClNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2/t8-/m1/s1
Definition date:	2016-04-30
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	(1S)-2-amino-1-(4-chlorophenyl)ethan-1-ol

6LJ

6LJ
Name:	2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile
Formula:	C24 H26 N4
SMILES:	C1CCN(CC1)CCCNc4c2c(cccc2)nc(c3ccccc3C#N)c4
InChi:	InChI=1S/C24H26N4/c25-18-19-9-2-3-10-20(19)24-17-23(21-11-4-5-12-22(21)27-24)26-13-8-16-28-14-6-1-7-15-28/h2-5,9-12,17H,1,6-8,13-16H2,(H,26,27)
Definition date:	2016-05-02
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile

6LY

6LY
Name:	(1S)-2-amino-1-(4-bromophenyl)ethan-1-ol
Formula:	C8 H10 Br N O
SMILES:	c1cc(ccc1Br)C(CN)O
InChi:	InChI=1S/C8H10BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2/t8-/m1/s1
Definition date:	2016-05-03
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	(1S)-2-amino-1-(4-bromophenyl)ethan-1-ol

6LZ

6LZ
Name:	2-amino-1-(4-fluorophenyl)ethan-1-one
Formula:	C8 H8 F N O
SMILES:	c1c(F)ccc(c1)C(=O)CN
InChi:	InChI=1S/C8H8FNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5,10H2
Definition date:	2016-05-03
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	2-amino-1-(4-fluorophenyl)ethan-1-one

8Q4

8Q4
Name:	2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl hydrogen carbonate
Formula:	C20 H21 Cl N2 O4
SMILES:	CC(c1cccc(C(=C)C)c1)(C)NC(=O)Nc2cc(OC(=O)O)c(cc2)Cl
InChi:	InChI=1S/C20H21ClN2O4/c1-12(2)13-6-5-7-14(10-13)20(3,4)23-18(24)22-15-8-9-16(21)17(11-15)27-19(25)26/h5-11H,1H2,2-4H3,(H,25,26)(H2,22,23,24)
Definition date:	2017-02-28
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl hydrogen carbonate

8Q8

8Q8
Name:	(2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide
Formula:	C27 H31 N5 O3
SMILES:	CC(C)(N)[CH](N[CH]1CCc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)C(=O)NO
InChi:	InChI=1S/C27H31N5O3/c1-27(2,28)25(26(34)31-35)30-23-12-10-21-15-19(9-11-22(21)23)6-3-18-4-7-20(8-5-18)16-32-14-13-29-24(32)17-33/h4-5,7-9,11,13-15,23,25,30,33,35H,10,12,16-17,28H2,1-2H3,(H,31,34)/t23-,25-/m1/s1
Definition date:	2017-02-23
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	(2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide

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