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KYY

KYY
Name:	2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide
Formula:	C17 H12 F N5 O3
SMILES:	c1cc(c(cc1Cc3oc2c(cccc2c3O)C(=O)N)F)c4nnnn4
InChi:	InChI=1S/C17H12FN5O3/c18-12-6-8(4-5-9(12)17-20-22-23-21-17)7-13-14(24)10-2-1-3-11(16(19)25)15(10)26-13/h1-6,24H,7H2,(H2,19,25)(H,20,21,22,23)
Definition date:	2019-01-24
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide

KJY

KJY
Name:	2,4-dihydroxy-3,6-dimethylbenzaldehyde
Formula:	C9 H10 O3
SMILES:	Cc1cc(c(c(O)c1C=O)C)O
InChi:	InChI=1S/C9H10O3/c1-5-3-8(11)6(2)9(12)7(5)4-10/h3-4,11-12H,1-2H3
Definition date:	2018-12-19
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	2,4-dihydroxy-3,6-dimethylbenzaldehyde

H55

H55
Name:	3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
Formula:	C10 H13 N9 O
SMILES:	O=C(N/C(N)=N)c1c(N)nc(N)c(n1)c2cn(nc2)C
InChi:	InChI=1S/C10H13N9O/c1-19-3-4(2-15-19)5-7(11)17-8(12)6(16-5)9(20)18-10(13)14/h2-3H,1H3,(H4,11,12,17)(H4,13,14,18,20)
Definition date:	2018-08-14
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide

H95

H95
Name:	(2~{S},5~{R})-hexane-2,5-diol
Formula:	C6 H14 O2
SMILES:	C[CH](O)CC[CH](C)O
InChi:	InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6+
Definition date:	2018-11-30
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	(2~{S},5~{R})-hexane-2,5-diol

JKN

JKN
Name:	6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one
Formula:	C17 H14 F2 N2 O2
SMILES:	CC(C)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc3C(=O)N2
InChi:	InChI=1S/C17H14F2N2O2/c1-17(2,23)10-5-3-9(4-6-10)15-20-14-12(16(22)21-15)7-11(18)8-13(14)19/h3-8,23H,1-2H3,(H,20,21,22)
Definition date:	2019-03-08
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one

L8W

L8W
Name:	(+)-JD1
Formula:	C29 H17 Cl Fe N5 O S
SMILES:	[Fe].Cc1sc2n3c(C)nnc3[CH](CC(=O)NC4C=CC=C4)N=C(c5ccc(Cl)cc5)c2c1C.C6C=CC=C6
InChi:	InChI=1S/C24H17ClN5OS.C5H.Fe/c1-13-14(2)32-24-21(13)22(16-8-10-17(25)11-9-16)27-19(23-29-28-15(3)30(23)24)12-20(31)26-18-6-4-5-7-18
Definition date:	2019-07-30
Last modified:	2019-08-09
Release date:	2019-08-14

D6X

D6X
Name:	N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
Formula:	C18 H18 N6
SMILES:	Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1
InChi:	InChI=1S/C18H18N6/c1-12-11-13(2)24-18(20-12)22-17(23-24)9-10-19-16-8-7-14-5-3-4-6-15(14)21-16/h3-8,11H,9-10H2,1-2H3,(H,19,21)
Definition date:	2019-07-12
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	~{N}-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine

D79

D79
Name:	4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol
Formula:	C18 H16 N8 O
SMILES:	Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc2n1
InChi:	InChI=1S/C18H16N8O/c1-10-8-11(2)25-18(20-10)22-14(23-25)6-5-12-9-15(27)26-17(21-12)13-4-3-7-19-16(13)24-26/h3-4,7-9,27H,5-6H2,1-2H3
Definition date:	2019-07-12
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol

D7C

D7C
Name:	2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone
Formula:	C19 H19 N7 O
SMILES:	C[CH]1Cn2c3ccccc3nc2N1C(=O)Cc4nn5c(C)cc(C)nc5n4
InChi:	InChI=1S/C19H19N7O/c1-11-8-12(2)26-18(20-11)22-16(23-26)9-17(27)25-13(3)10-24-15-7-5-4-6-14(15)21-19(24)25/h4-8,13H,9-10H2,1-3H3/t13-/m0/s1
Definition date:	2019-07-12
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2~{S})-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone

KAZ

KAZ
Name:	2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
Formula:	C27 H29 N3 O3
SMILES:	CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(O)=O
InChi:	InChI=1S/C27H29N3O3/c1-29-13-15-30(16-14-29)19-20-9-11-21(12-10-20)22-6-4-7-24(17-22)27(33)28-25-8-3-2-5-23(25)18-26(31)32/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,31,32)
Definition date:	2019-05-08
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid

G3W

G3W
Name:	2-(4-fluorophenyl)-~{N}-[(4-phenoxyphenyl)methyl]ethanamine
Formula:	C21 H20 F N O
SMILES:	Fc1ccc(CCNCc2ccc(Oc3ccccc3)cc2)cc1
InChi:	InChI=1S/C21H20FNO/c22-19-10-6-17(7-11-19)14-15-23-16-18-8-12-21(13-9-18)24-20-4-2-1-3-5-20/h1-13,23H,14-16H2
Definition date:	2018-08-23
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	2-(4-fluorophenyl)-~{N}-[(4-phenoxyphenyl)methyl]ethanamine

A7O

A7O
Name:	(3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
Formula:	C30 H34 N2 O6
SMILES:	c1(ccnc(c1)C(N2CC(C2)c3cc(OC)c(cc3)OCc5ccc(C4CC4)cc5)=O)COCC(O)CO
InChi:	InChI=1S/C30H34N2O6/c1-36-29-13-24(8-9-28(29)38-18-20-2-4-22(5-3-20)23-6-7-23)25-14-32(15-25)30(35)27-12-21(10-11-31-27)17-37-19-26(34)16-33/h2-5,8-13,23,25-26,33-34H,6-7,14-19H2,1H3/t26-/m0/s1
Definition date:	2018-10-11
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	(3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone

GHT

GHT
Name:	Boldine
Formula:	C19 H19 N O4
SMILES:	COc1cc2c(cc1O)cc3N(C)CCc4cc(O)c(OC)c2c34
InChi:	InChI=1S/C19H19NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h6-9,21-22H,4-5H2,1-3H3
Definition date:	2018-09-17
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9(17),13,15-heptaene-5,15-diol

B9L

B9L
Name:	N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-Nalpha-methyl-L-phenylalaninamide
Formula:	C21 H25 N3 O2
SMILES:	N(C(C(=O)NC(Cc2c1c(cccc1)nc2)CO)Cc3ccccc3)C
InChi:	InChI=1S/C21H25N3O2/c1-22-20(11-15-7-3-2-4-8-15)21(26)24-17(14-25)12-16-13-23-19-10-6-5-9-18(16)19/h2-10,13,17,20,22-23,25H,11-12,14H2,1H3,(H,24,26)/t17-,20-/m0/s1
Definition date:	2019-01-29
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-Nalpha-methyl-L-phenylalaninamide

B9O

B9O
Name:	N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide
Formula:	C17 H24 N2 O2 S
SMILES:	N(C(C(=O)NC(Cc2c1ccccc1sc2)CO)C(C)C)C
InChi:	InChI=1S/C17H24N2O2S/c1-11(2)16(18-3)17(21)19-13(9-20)8-12-10-22-15-7-5-4-6-14(12)15/h4-7,10-11,13,16,18,20H,8-9H2,1-3H3,(H,19,21)/t13-,16-/m0/s1
Definition date:	2019-01-29
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide

B9R

B9R
Name:	N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide
Formula:	C17 H25 N3 O2
SMILES:	N(C)C(C(NC(Cc2c1c(cccc1)nc2)CO)=O)C(C)C
InChi:	InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1
Definition date:	2019-01-29
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide

B9U

B9U
Name:	(2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide
Formula:	C16 H22 N2 O3
SMILES:	c1cccc2c1c(cn2)CC(NC(C(O)C(C)C)=O)CO
InChi:	InChI=1S/C16H22N2O3/c1-10(2)15(20)16(21)18-12(9-19)7-11-8-17-14-6-4-3-5-13(11)14/h3-6,8,10,12,15,17,19-20H,7,9H2,1-2H3,(H,18,21)/t12-,15-/m0/s1
Definition date:	2019-01-29
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	(2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide

0RC

0RC
Name:	5'-O-[(S)-{[(R)-(2-aminoethyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
Formula:	C11 H20 N4 O10 P2
SMILES:	O=P(O)(OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O)CCN
InChi:	InChI=1S/C11H20N4O10P2/c12-2-4-26(19,20)25-27(21,22)23-5-6-8(16)9(17)10(24-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1
Definition date:	2007-08-13
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	5'-O-[(S)-{[(R)-(2-aminoethyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine

J3G

J3G
Name:	2-hydroxypropane-1,3-diyl dibutanoate
Formula:	C11 H20 O5
SMILES:	CCCC(OCC(COC(=O)CCC)O)=O
InChi:	InChI=1S/C11H20O5/c1-3-5-10(13)15-7-9(12)8-16-11(14)6-4-2/h9,12H,3-8H2,1-2H3
Definition date:	2018-08-06
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	2-hydroxypropane-1,3-diyl dibutanoate

J3J

J3J
Name:	1,3-dihydroxypropan-2-yl butanoate
Formula:	C7 H14 O4
SMILES:	OCC(CO)OC(CCC)=O
InChi:	InChI=1S/C7H14O4/c1-2-3-7(10)11-6(4-8)5-9/h6,8-9H,2-5H2,1H3
Definition date:	2018-08-06
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	1,3-dihydroxypropan-2-yl butanoate

D0U

D0U
Name:	4-azanyl-2-sulfanyl-benzoic acid
Formula:	C7 H7 N O2 S
SMILES:	Nc1ccc(C(O)=O)c(S)c1
InChi:	InChI=1S/C7H7NO2S/c8-4-1-2-5(7(9)10)6(11)3-4/h1-3,11H,8H2,(H,9,10)
Definition date:	2019-05-31
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	4-azanyl-2-sulfanyl-benzoic acid

KKQ

KKQ
Name:	[4-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
Formula:	C25 H22 Br F N4 O
SMILES:	Fc1ccccc1C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Br)cc5
InChi:	InChI=1S/C25H22BrFN4O/c26-19-10-8-18(9-11-19)24-22(31-12-4-3-7-23(31)28-24)17-29-13-15-30(16-14-29)25(32)20-5-1-2-6-21(20)27/h1-12H,13-17H2
Definition date:	2019-06-03
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	[4-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone

KKZ

KKZ
Name:	[4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[6-(trifluoromethyloxy)pyridin-2-yl]methanone
Formula:	C25 H21 Cl F3 N5 O2
SMILES:	FC(F)(F)Oc1cccc(n1)C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Cl)cc5
InChi:	InChI=1S/C25H21ClF3N5O2/c26-18-9-7-17(8-10-18)23-20(34-11-2-1-5-21(34)31-23)16-32-12-14-33(15-13-32)24(35)19-4-3-6-22(30-19)36-25(27,28)29/h1-11H,12-16H2
Definition date:	2019-06-03
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	[4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[6-(trifluoromethyloxy)pyridin-2-yl]methanone

JKQ

JKQ
Name:	(2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
Formula:	C19 H18 N4 O2 S
SMILES:	CCc1sc2ncnc(N[CH](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3
InChi:	InChI=1S/C19H18N4O2S/c1-3-14-15(12-4-5-13-11(8-12)6-7-20-13)16-17(23-10(2)19(24)25)21-9-22-18(16)26-14/h4-10,20H,3H2,1-2H3,(H,24,25)(H,21,22,23)/t10-/m1/s1
Definition date:	2019-03-08
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	(2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid

JL5

JL5
Name:	(2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
Formula:	C29 H31 Cl N4 O4 S
SMILES:	CCc1sc2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c4cc(N5CCN(C)CC5)c(O)c(Cl)c4C
InChi:	InChI=1S/C29H31ClN4O4S/c1-4-22-23(19-15-20(26(35)25(30)17(19)2)34-12-10-33(3)11-13-34)24-27(31-16-32-28(24)39-22)38-21(29(36)37)14-18-8-6-5-7-9-18/h5-9,15-16,21,35H,4,10-14H2,1-3H3,(H,36,37)/t21-/m1/s1
Definition date:	2019-03-09
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	(2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid

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