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8D7

8D7
Name:	(1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol
Formula:	C17 H29 N O2
SMILES:	c1c(cccc1C(O)CCN)OCC(CCC)CCC
InChi:	InChI=1S/C17H29NO2/c1-3-6-14(7-4-2)13-20-16-9-5-8-15(12-16)17(19)10-11-18/h5,8-9,12,14,17,19H,3-4,6-7,10-11,13,18H2,1-2H3/t17-/m1/s1
Definition date:	2017-01-24
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	(1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol

7O3

7O3
Name:	2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide
Formula:	C16 H12 Cl2 N4 O2
SMILES:	Oc1ccc(Cl)c(Nc2ncnc3cc(NC(=O)CCl)ccc23)c1
InChi:	InChI=1S/C16H12Cl2N4O2/c17-7-15(24)21-9-1-3-11-13(5-9)19-8-20-16(11)22-14-6-10(23)2-4-12(14)18/h1-6,8,23H,7H2,(H,21,24)(H,19,20,22)
Definition date:	2016-12-01
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide

7WR

7WR
Name:	3-methoxy-4,5-bis(oxidanyl)benzoic acid
Formula:	C8 H8 O5
SMILES:	COc1cc(cc(O)c1O)C(O)=O
InChi:	InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)
Definition date:	2017-01-30
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	3-methoxy-4,5-bis(oxidanyl)benzoic acid

97V

97V
Name:	4-{[(4-cyclohexylphenyl){[3-(methylsulfonyl)phenyl]carbamoyl}amino]methyl}-N-(1H-tetrazol-5-yl)benzamide
Formula:	C29 H31 N7 O4 S
SMILES:	CS(c1cccc(c1)NC(=O)N(Cc2ccc(cc2)C(=O)Nc3nnnn3)c4ccc(cc4)C5CCCCC5)(=O)=O
InChi:	InChI=1S/C29H31N7O4S/c1-41(39,40)26-9-5-8-24(18-26)30-29(38)36(25-16-14-22(15-17-25)21-6-3-2-4-7-21)19-20-10-12-23(13-11-20)27(37)31-28-32-34-35-33-28/h5,8-18,21H,2-4,6-7,19H2,1H3,(H,30,38)(H2,31,32,33,34,35,37)
Definition date:	2017-04-06
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	4-{[(4-cyclohexylphenyl){[3-(methylsulfonyl)phenyl]carbamoyl}amino]methyl}-N-(1H-tetrazol-5-yl)benzamide

93W

93W
Name:	(2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid
Formula:	C21 H16 Cl N3 O4
SMILES:	OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O
InChi:	InChI=1S/C21H16ClN3O4/c22-19-14-7-2-1-6-13(14)18(26)17(25-19)20(27)24-16(21(28)29)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16,23,26H,9H2,(H,24,27)(H,28,29)/t16-/m1/s1
Definition date:	2017-04-17
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	(2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid

6GG

6GG
Name:	4-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1H-imidazol-5-yl}-1H-indole-2-carbonyl)oxy]hexyl}amino)-4-oxobutanoic acid
Formula:	C35 H33 Cl2 F N4 O5
SMILES:	O=C(O)CCC(NCCCCCCOC(c2nc1cc(Cl)ccc1c2c4n(Cc3ccc(Cl)cc3)cnc4c5ccc(F)cc5)=O)=O
InChi:	InChI=1S/C35H33Cl2FN4O5/c36-24-9-5-22(6-10-24)20-42-21-40-32(23-7-12-26(38)13-8-23)34(42)31-27-14-11-25(37)19-28(27)41-33(31)35(46)47-18-4-2-1-3-17-39-29(43)15-16-30(44)45/h5-14,19,21,41H,1-4,15-18,20H2,(H,39,43)(H,44,45)
Definition date:	2016-04-06
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	4-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1H-imidazol-5-yl}-1H-indole-2-carbonyl)oxy]hexyl}amino)-4-oxobutanoic acid

6NU

6NU
Name:	(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid
Formula:	C19 H19 F2 N5 O2
SMILES:	CC1(CCC1)[CH](CC(O)=O)Nc2nc(ncc2F)c3c[nH]c4ncc(F)cc34
InChi:	InChI=1S/C19H19F2N5O2/c1-19(3-2-4-19)14(6-15(27)28)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)5-10(20)7-22-16/h5,7-9,14H,2-4,6H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-/m1/s1
Definition date:	2016-05-11
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid

6OL

6OL
Name:	methylarsonous acid
Formula:	C H5 As O2
SMILES:	C[As](O)O
InChi:	InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3
Definition date:	2016-05-13
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	methylarsonous acid

8E4

8E4
Name:	(3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-1-ol
Formula:	C16 H27 N O3
SMILES:	C(CC(CCO)COc1cccc(c1)C(CCN)O)C
InChi:	InChI=1S/C16H27NO3/c1-2-4-13(8-10-18)12-20-15-6-3-5-14(11-15)16(19)7-9-17/h3,5-6,11,13,16,18-19H,2,4,7-10,12,17H2,1H3/t13-,16+/m0/s1
Definition date:	2017-01-26
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	(3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-1-ol

8FV

8FV
Name:	7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole
Formula:	C26 H21 N5 O2
SMILES:	Cc6c(c3c(OC)cc2c1c(nc(nc1nc2c3)C)c5ccnc4ccccc45)c(C)no6
InChi:	InChI=1S/C26H21N5O2/c1-13-23(14(2)33-31-13)19-11-21-18(12-22(19)32-4)24-25(28-15(3)29-26(24)30-21)17-9-10-27-20-8-6-5-7-16(17)20/h5-12H,1-4H3,(H,28,29,30)
Definition date:	2017-02-02
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole

8GN

8GN
Name:	~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide
Formula:	C24 H29 N9 O
SMILES:	CN(C)[CH]1CCN(C1)c2ccc(Nc3cc(NC4CC4)n5ncc(C#N)c5n3)cc2NC(C)=O
InChi:	InChI=1S/C24H29N9O/c1-15(34)27-20-10-18(6-7-21(20)32-9-8-19(14-32)31(2)3)28-22-11-23(29-17-4-5-17)33-24(30-22)16(12-25)13-26-33/h6-7,10-11,13,17,19,29H,4-5,8-9,14H2,1-3H3,(H,27,34)(H,28,30)/t19-/m1/s1
Definition date:	2017-02-06
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide

8GQ

8GQ
Name:	pyrazolo-pyrimidine macrocycle
Formula:	C25 H25 N7 O4
SMILES:	OC[CH]1C[CH]2C[N]1c3cc(Nc4cc5CCC(=O)Nc5c(OCC=CCO2)c4)n6ncc(C#N)c6n3
InChi:	InChI=1S/C25H25N7O4/c26-11-16-12-27-32-22-10-21(29-25(16)32)31-13-19(9-18(31)14-33)35-5-1-2-6-36-20-8-17(28-22)7-15-3-4-23(34)30-24(15)20/h1-2,7-8,10,12,18-19,28,33H,3-6,9,13-14H2,(H,30,34)/b2-1+/t18-,19-/m0/s1
Definition date:	2017-02-06
Last modified:	2017-05-12
Release date:	2017-05-17

8HH

8HH
Name:	~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C13 H13 N5
SMILES:	CCNc1cc(nc2ccnn12)c3cccnc3
InChi:	InChI=1S/C13H13N5/c1-2-15-13-8-11(10-4-3-6-14-9-10)17-12-5-7-16-18(12)13/h3-9,15H,2H2,1H3
Definition date:	2017-02-07
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine

8HN

8HN
Name:	2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid
Formula:	C22 H21 N7 O3
SMILES:	OC(=O)C[CH]1CCCN1c2cc(Nc3ccc4NC(=O)CCc4c3)n5ncc(C#N)c5n2
InChi:	InChI=1S/C22H21N7O3/c23-11-14-12-24-29-19(25-15-4-5-17-13(8-15)3-6-20(30)26-17)10-18(27-22(14)29)28-7-1-2-16(28)9-21(31)32/h4-5,8,10,12,16,25H,1-3,6-7,9H2,(H,26,30)(H,31,32)/t16-/m0/s1
Definition date:	2017-02-07
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid

8NN

8NN
Name:	(1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptophan
Formula:	C21 H16 Cl N3 O4
SMILES:	OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O
InChi:	InChI=1S/C21H16ClN3O4/c22-19-14-7-2-1-6-13(14)18(26)17(25-19)20(27)24-16(21(28)29)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16,23,26H,9H2,(H,24,27)(H,28,29)/t16-/m0/s1
Definition date:	2017-02-13
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	(2~{S})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid

8OZ

8OZ
Name:	2-Phenylacrylic acid
Formula:	C9 H8 O2
SMILES:	OC(=O)C(=C)c1ccccc1
InChi:	InChI=1S/C9H8O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6H,1H2,(H,10,11)
Definition date:	2017-02-15
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	2-phenylprop-2-enoic acid

8QV

8QV
Name:	(5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
Formula:	C27 H22 N4 O3
SMILES:	C=1COCCC=1c2ncc3Oc5c(C4(c3c2)COC(=N4)N)cc(cc5)c6cncc(c6)C#CC
InChi:	InChI=1S/C27H22N4O3/c1-2-3-17-10-20(14-29-13-17)19-4-5-24-21(11-19)27(16-33-26(28)31-27)22-12-23(30-15-25(22)34-24)18-6-8-32-9-7-18/h4-6,10-15H,7-9,16H2,1H3,(H2,28,31)/t27-/m0/s1
Definition date:	2017-03-02
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	(5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine

RXZ

RXZ
Name:	SPHINX31
Formula:	C27 H24 F3 N5 O2
SMILES:	FC(F)(F)c1ccc(N2CCN(CC2)Cc3ccccn3)c(NC(=O)c4oc(cc4)c5ccncc5)c1
InChi:	InChI=1S/C27H24F3N5O2/c28-27(29,30)20-4-5-23(35-15-13-34(14-16-35)18-21-3-1-2-10-32-21)22(17-20)33-26(36)25-7-6-24(37-25)19-8-11-31-12-9-19/h1-12,17H,13-16,18H2,(H,33,36)
Definition date:	2017-01-26
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	5-pyridin-4-yl-~{N}-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

W4A

W4A
Name:	5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
Formula:	C18 H20 F3 N3 O2
SMILES:	CN1CCN(CC1)c2ccc(cc2NC(=O)c3oc(C)cc3)C(F)(F)F
InChi:	InChI=1S/C18H20F3N3O2/c1-12-3-6-16(26-12)17(25)22-14-11-13(18(19,20)21)4-5-15(14)24-9-7-23(2)8-10-24/h3-6,11H,7-10H2,1-2H3,(H,22,25)
Definition date:	2017-01-25
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide

UUU

UUU
Name:	(1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:	C7 H15 N O5
SMILES:	C1(C(C(C(C(C1CO)N)O)O)O)O
InChi:	InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3+,4-,5-,6-,7-/m0/s1
Definition date:	2016-04-13
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	(1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

XC5

XC5
Name:	2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine
Formula:	C10 H18 N3 O12 P3
SMILES:	P(=O)(O)(CP(O)(OP(=O)(O)O)=O)OCC2C(CC(N1C=CC(=NC1=O)N)O2)O
InChi:	InChI=1S/C10H18N3O12P3/c11-8-1-2-13(10(15)12-8)9-3-6(14)7(24-9)4-23-26(16,17)5-27(18,19)25-28(20,21)22/h1-2,6-7,9,14H,3-5H2,(H,16,17)(H,18,19)(H2,11,12,15)(H2,20,21,22)/t6-,7+,9+/m0/s1
Definition date:	2017-03-06
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine

MJ8

MJ8
Name:	5'-({[(2R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}propyl]sulfonyl}amino)-5'-deoxyadenosine
Formula:	C24 H42 N9 O12 P S2
SMILES:	O=S(NCC1C(O)C(O)C(O1)n2cnc3c2ncnc3N)(=O)CC(SCCNC(=O)CCNC(C(O)C(COP(=O)(O)O)(C)C)=O)CN
InChi:	InChI=1S/C24H42N9O12PS2/c1-24(2,10-44-46(39,40)41)19(37)22(38)28-4-3-15(34)27-5-6-47-13(7-25)9-48(42,43)32-8-14-17(35)18(36)23(45-14)33-12-31-16-20(26)29-11-30-21(16)33/h11-14,17-19,23,32,35-37H,3-10,25H2,1-2H3,(H,27,34)(H,28,38)(H2,26,29,30)(H2,39,40,41)/t13-,14-,17-,18-,19+,23-/m1/s1
Definition date:	2016-12-20
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	5'-({[(2R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}propyl]sulfonyl}amino)-5'-deoxyadenosine

1N
Name:	1-[(1~{R},2~{R},4~{S},5~{S})-2,4-bis(4-carbamimidamidophenoxy)-5-[(4-carbamimidamidophenyl)amino]cyclohexyl]guanidine
Formula:	C28 H37 N13 O2
SMILES:	NC(=N)N[CH]1C[CH](Nc2ccc(NC(N)=N)cc2)[CH](C[CH]1Oc3ccc(NC(N)=N)cc3)Oc4ccc(NC(N)=N)cc4
InChi:	InChI=1S/C28H37N13O2/c29-25(30)38-16-3-1-15(2-4-16)37-21-13-22(41-28(35)36)24(43-20-11-7-18(8-12-20)40-27(33)34)14-23(21)42-19-9-5-17(6-10-19)39-26(31)32/h1-12,21-24,37H,13-14H2,(H4,29,30,38)(H4,31,32,39)(H4,33,34,40)(H4,35,36,41)/t21-,22+,23-,24+/m0/s1
Definition date:	2016-11-28
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	1-[(1~{R},2~{R},4~{S},5~{S})-2,4-bis(4-carbamimidamidophenoxy)-5-[(4-carbamimidamidophenyl)amino]cyclohexyl]guanidine

810

810
Name:	ethyl [2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl]carbamate
Formula:	C13 H14 N6 O3
SMILES:	O=C1NC(=Nc3c1cc2nc(nc2c3)NC)NC(=O)OCC
InChi:	InChI=1S/C13H14N6O3/c1-3-22-13(21)19-12-15-7-5-9-8(16-11(14-2)17-9)4-6(7)10(20)18-12/h4-5H,3H2,1-2H3,(H2,14,16,17)(H2,15,18,19,20,21)
Definition date:	2016-04-20
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	ethyl [2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl]carbamate

82J

82J
Name:	3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide
Formula:	C31 H36 N4 O6 S
SMILES:	c3(cc4C(Nc1cc(ccc1)C(=O)N)C(N(Cc2cc(ccc2S(=O)(C(C)C)=O)NC(OCCc3cc4)=O)C)=O)CC
InChi:	InChI=1S/C31H36N4O6S/c1-5-20-15-22-10-9-21(20)13-14-41-31(38)34-26-11-12-27(42(39,40)19(2)3)24(17-26)18-35(4)30(37)28(22)33-25-8-6-7-23(16-25)29(32)36/h6-12,15-17,19,28,33H,5,13-14,18H2,1-4H3,(H2,32,36)(H,34,38)/t28-/m1/s1
Definition date:	2016-12-15
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide

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