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1VI

1VI
Name:	3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide
Formula:	C26 H25 F N4 O3 S
SMILES:	COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1
InChi:	InChI=1S/C26H25FN4O3S/c1-33-20-9-10-21(34-2)17(14-20)6-11-23(32)29-22-15-18(12-13-28-22)25-24(30-26(31-25)35-3)16-4-7-19(27)8-5-16/h4-5,7-10,12-15H,6,11H2,1-3H3,(H,30,31)(H,28,29,32)
Definition date:	2016-12-06
Last modified:	2017-03-28
Release date:	2017-04-02
Identifier:	3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide

7O2

7O2
Name:	[(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
Formula:	C35 H40 N3 O4 P
SMILES:	N[CH](CCc1ccccc1)[P](O)(=O)C[CH](CC(c2ccccc2)c3ccccc3)C(=O)N[CH](Cc4ccccc4)C(N)=O
InChi:	InChI=1S/C35H40N3O4P/c36-33(22-21-26-13-5-1-6-14-26)43(41,42)25-30(35(40)38-32(34(37)39)23-27-15-7-2-8-16-27)24-31(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30-33H,21-25,36H2,(H2,37,39)(H,38,40)(H,41,42)/t30-,32+,33-/m1/s1
Definition date:	2016-11-30
Last modified:	2017-03-28
Release date:	2017-04-02
Identifier:	[(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid

8WV

8WV
Name:	dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium
Formula:	C10 H10 Cl2 Os
SMILES:	CC(C6=5C=1[Os]4326(Cl)(C=1C2(C)=C3C4=5)Cl)C
InChi:	InChI=1S/C10H10.2ClH.Os/c1-8(2)10-6-4-9(3)5-7-10
Definition date:	2017-03-14
Last modified:	2017-03-28
Release date:	2017-04-02
Identifier:	dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium

8DJ

8DJ
Name:	5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(pyridin-2-yl)methyl]benzamide
Formula:	C26 H26 F N3 O4
SMILES:	O=C(c1c(ccc(c1)C2CCNCC2COc3ccc4c(c3)OCO4)F)NCc5ncccc5
InChi:	InChI=1S/C26H26FN3O4/c27-23-6-4-17(11-22(23)26(31)30-14-19-3-1-2-9-29-19)21-8-10-28-13-18(21)15-32-20-5-7-24-25(12-20)34-16-33-24/h1-7,9,11-12,18,21,28H,8,10,13-16H2,(H,30,31)/t18-,21-/m0/s1
Definition date:	2017-01-24
Last modified:	2017-03-28
Release date:	2017-04-02
Identifier:	5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(pyridin-2-yl)methyl]benzamide

8FB

8FB
Name:	(3~{S},4~{R},5~{S})-5-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-[(3~{S},5~{S})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-pyrrolidine-2-carboxylic acid
Formula:	C17 H29 N3 O6 S
SMILES:	C[CH](O)[CH]([CH]1N[CH]([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O)C(O)=O
InChi:	InChI=1S/C17H29N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-14,18-19,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-,13-,14+/m1/s1
Definition date:	2017-02-03
Last modified:	2017-03-28
Release date:	2017-04-02
Identifier:	(3~{S},4~{R},5~{S})-5-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-[(3~{S},5~{S})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-pyrrolidine-2-carboxylic acid

EBU

EBU
Name:	pepide inhibtor
Formula:	C46 H56 N10 O6
SMILES:	N[CH](Cc1ccccc1)C(=O)N[CH]2Cc3cn(CCCC[C]4(CCCN4C(=O)[CH](CCCNC(N)=N)NC2=O)C(=O)N[CH](Cc5c[nH]c6ccccc56)C(O)=O)c7ccccc37
InChi:	InChI=1S/C46H56N10O6/c47-34(24-29-12-2-1-3-13-29)40(57)53-37-26-31-28-55(39-18-7-5-15-33(31)39)22-9-8-19-46(20-11-23-56(46)42(59)36(52-41(37)58)17-10-21-50-45(48)49)44(62)54-38(43(60)61)25-30-27-51-35-16-6-4-14-32(30)35/h1-7,12-16,18,27-28,34,36-38,51H,8-11,17,19-26,47H2,(H,52,58)(H,53,57)(H,54,62)(H,60,61)(H4,48,49,50)/t34-,36-,37-,38-,46-/m0/s1
Definition date:	2017-01-19
Last modified:	2017-03-28
Release date:	2017-04-02

AY7

AY7
Name:	asciminib
Formula:	C20 H18 Cl F2 N5 O3
SMILES:	O[CH]1CCN(C1)c2ncc(cc2c3[nH]ncc3)C(=O)Nc4ccc(OC(F)(F)Cl)cc4
InChi:	InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Definition date:	2016-12-13
Last modified:	2017-03-28
Release date:	2017-04-02
Identifier:	~{N}-[4-[chloranyl-bis(fluoranyl)methoxy]phenyl]-6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-(1~{H}-pyrazol-5-yl)pyridine-3-carboxamide

D5Q

D5Q
Name:	4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide
Formula:	C29 H26 F N5 O3 S
SMILES:	COc1ccc(OC)c(c1)c2cn(C)c(c2)C(=O)Nc3cc(ccn3)c4[nH]c(SC)nc4c5ccc(F)cc5
InChi:	InChI=1S/C29H26FN5O3S/c1-35-16-19(22-15-21(37-2)9-10-24(22)38-3)13-23(35)28(36)32-25-14-18(11-12-31-25)27-26(33-29(34-27)39-4)17-5-7-20(30)8-6-17/h5-16H,1-4H3,(H,33,34)(H,31,32,36)
Definition date:	2016-12-21
Last modified:	2017-03-28
Release date:	2017-04-02
Identifier:	4-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]-1-methyl-pyrrole-2-carboxamide

XHA

XHA
Name:	2-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{N}-methyl-ethanamide
Formula:	C18 H25 F3 N2 O4
SMILES:	CNC(=O)C[CH]1[CH](O)[CH](O)[CH](CO)N1CCCc2cccc(c2)C(F)(F)F
InChi:	InChI=1S/C18H25F3N2O4/c1-22-15(25)9-13-16(26)17(27)14(10-24)23(13)7-3-5-11-4-2-6-12(8-11)18(19,20)21/h2,4,6,8,13-14,16-17,24,26-27H,3,5,7,9-10H2,1H3,(H,22,25)/t13-,14-,16+,17-/m1/s1
Definition date:	2016-10-28
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	2-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{N}-methyl-ethanamide

UUN

UUN
Name:	N-hydroxy-2-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
Formula:	C12 H11 N3 O3 S
SMILES:	C(SC=1NC(=O)C=C(N=1)c2ccccc2)C(NO)=O
InChi:	InChI=1S/C12H11N3O3S/c16-10-6-9(8-4-2-1-3-5-8)13-12(14-10)19-7-11(17)15-18/h1-6,18H,7H2,(H,15,17)(H,13,14,16)
Definition date:	2016-03-16
Last modified:	2017-03-24
Release date:	2017-03-29
Identifier:	N-hydroxy-2-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide

H0X

H0X
Name:	[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetonitrile
Formula:	C12 H9 N3 O S
SMILES:	C(C#N)SC=2NC(C=C(c1ccccc1)N=2)=O
InChi:	InChI=1S/C12H9N3OS/c13-6-7-17-12-14-10(8-11(16)15-12)9-4-2-1-3-5-9/h1-5,8H,7H2,(H,14,15,16)
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]acetonitrile

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

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

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

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

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

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

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