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5LG

5LG
Name:	(phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
Formula:	C26 H37 N7 O6
SMILES:	CC(C)C[CH]1NC(=O)[CH](Cc2cn(CCNC(=O)CC[CH](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
InChi:	InChI=1S/C26H37N7O6/c1-17(2)12-21-24(36)28-19(15-34)8-9-23(35)27-10-11-33-14-20(31-32-33)13-22(25(37)29-21)30-26(38)39-16-18-6-4-3-5-7-18/h3-7,14,17,19,21-22,34H,8-13,15-16H2,1-2H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)/t19-,21-,22-/m0/s1
Definition date:	2015-10-20
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate

5LH

5LH
Name:	(phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
Formula:	C27 H39 N7 O6
SMILES:	CC(C)C[CH]1NC(=O)[CH](Cc2cn(CCCNC(=O)CC[CH](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
InChi:	InChI=1S/C27H39N7O6/c1-18(2)13-22-25(37)29-20(16-35)9-10-24(36)28-11-6-12-34-15-21(32-33-34)14-23(26(38)30-22)31-27(39)40-17-19-7-4-3-5-8-19/h3-5,7-8,15,18,20,22-23,35H,6,9-14,16-17H2,1-2H3,(H,28,36)(H,29,37)(H,30,38)(H,31,39)/t20-,22-,23-/m0/s1
Definition date:	2015-10-20
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate

5LJ

5LJ
Name:	(phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
Formula:	C33 H49 N7 O6
SMILES:	OC[CH]1CCC(=O)NCCCCCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N[CH](CC4CCCCC4)C(=O)N1)nn2
InChi:	InChI=1S/C33H49N7O6/c41-22-26-15-16-30(42)34-17-9-1-2-10-18-40-21-27(38-39-40)20-29(37-33(45)46-23-25-13-7-4-8-14-25)32(44)36-28(31(43)35-26)19-24-11-5-3-6-12-24/h4,7-8,13-14,21,24,26,28-29,41H,1-3,5-6,9-12,15-20,22-23H2,(H,34,42)(H,35,43)(H,36,44)(H,37,45)/t26-,28-,29-/m0/s1
Definition date:	2015-10-19
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate

5OR

5OR
Name:	2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol
Formula:	C13 H9 I N2 O2
SMILES:	Oc1ccc(cc1)c2nc3ccc(O)cn3c2I
InChi:	InChI=1S/C13H9IN2O2/c14-13-12(8-1-3-9(17)4-2-8)15-11-6-5-10(18)7-16(11)13/h1-7,17-18H
Definition date:	2015-10-30
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol

5OS

5OS
Name:	3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol
Formula:	C16 H10 Cl2 O3
SMILES:	Oc1ccc(c(Cl)c1)c2cocc2c3ccc(O)cc3Cl
InChi:	InChI=1S/C16H10Cl2O3/c17-15-5-9(19)1-3-11(15)13-7-21-8-14(13)12-4-2-10(20)6-16(12)18/h1-8,19-20H
Definition date:	2015-10-30
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol

5P1

5P1
Name:	2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol
Formula:	C14 H9 F3 N2 O2
SMILES:	Oc1ccc(cc1)c2nc3ccc(O)cn3c2C(F)(F)F
InChi:	InChI=1S/C14H9F3N2O2/c15-14(16,17)13-12(8-1-3-9(20)4-2-8)18-11-6-5-10(21)7-19(11)13/h1-7,20-21H
Definition date:	2015-11-03
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol

5QO

5QO
Name:	macrocyclic quinoxaline-pyrrolodihydropiperidinone
Formula:	C21 H21 N5 O
SMILES:	C[CH]1Nc2nc3c(cccc3c4[nH]c5[CH](CNC(=O)c5c4)CC=C1)nc2C
InChi:	InChI=1S/C21H21N5O/c1-11-5-3-6-13-10-22-21(27)15-9-17(25-18(13)15)14-7-4-8-16-19(14)26-20(23-11)12(2)24-16/h3-5,7-9,11,13,25H,6,10H2,1-2H3,(H,22,27)(H,23,26)/b5-3-/t11-,13+/m1/s1
Definition date:	2015-11-10
Last modified:	2016-04-29
Release date:	2016-05-04

5RU

5RU
Name:	2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one
Formula:	C12 H10 F N5 O S
SMILES:	NC1=Nc2[nH]c(SCc3ccccc3F)nc2C(=O)N1
InChi:	InChI=1S/C12H10FN5OS/c13-7-4-2-1-3-6(7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one

5RV

5RV
Name:	2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile
Formula:	C13 H10 N6 O S
SMILES:	NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N
InChi:	InChI=1S/C13H10N6OS/c14-5-7-3-1-2-4-8(7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile

5RW

5RW
Name:	2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
Formula:	C12 H10 F N5 O S
SMILES:	NC1=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3
InChi:	InChI=1S/C12H10FN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one

5RX

5RX
Name:	2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one
Formula:	C12 H10 Cl N5 O S
SMILES:	NC1=Nc2[nH]c(SCc3ccc(Cl)cc3)nc2C(=O)N1
InChi:	InChI=1S/C12H10ClN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one

5RY

5RY
Name:	4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile
Formula:	C13 H9 F N6 O S
SMILES:	NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C(=O)N1
InChi:	InChI=1S/C13H9FN6OS/c14-8-3-6(4-15)1-2-7(8)5-22-13-17-9-10(19-13)18-12(16)20-11(9)21/h1-3H,5H2,(H4,16,17,18,19,20,21)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile

5RZ

5RZ
Name:	2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one
Formula:	C13 H10 Br N5 O2 S
SMILES:	NC1=Nc2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2C(=O)N1
InChi:	InChI=1S/C13H10BrN5O2S/c14-7-3-1-6(2-4-7)8(20)5-22-13-16-9-10(18-13)17-12(15)19-11(9)21/h1-4H,5H2,(H4,15,16,17,18,19,21)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one

5SO

5SO
Name:	Fusicoccin A-THF derivative
Formula:	C30 H48 O8
SMILES:	COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH]4COC(C)(C)O[CH]4[CH](O)[CH]3O)C5=C(CC[C]5(C)C=C12)C(C)C
InChi:	InChI=1S/C30H48O8/c1-15(2)18-10-11-30(6)12-20-17(13-34-7)8-9-19(20)16(3)23(31)27(22(18)30)37-28-25(33)24(32)26-21(36-28)14-35-29(4,5)38-26/h12,15-17,19,21,23-28,31-33H,8-11,13-14H2,1-7H3/b20-12-/t16-,17-,19+,21-,23-,24-,25-,26-,27-,28+,30-/m1/s1
Definition date:	2015-11-24
Last modified:	2016-04-29
Release date:	2016-05-04

5U7

5U7
Name:	5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide
Formula:	C23 H28 N2 O8
SMILES:	CNC(=O)c1cc(cc(c1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)c(C)c2)C(=O)NC
InChi:	InChI=1S/C23H28N2O8/c1-11-6-12(13-7-14(21(30)24-2)9-15(8-13)22(31)25-3)4-5-16(11)32-23-20(29)19(28)18(27)17(10-26)33-23/h4-9,17-20,23,26-29H,10H2,1-3H3,(H,24,30)(H,25,31)/t17-,18-,19+,20+,23+/m1/s1
Definition date:	2015-12-02
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide

4L1

4L1
Name:	5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1H,1'H-2,5'-bibenzimidazole
Formula:	C24 H23 N7
SMILES:	C1N(CCN(C1)C)c2ccc3nc(nc3c2)c4cc5c(cc4)nc(n5)c6ncccc6
InChi:	InChI=1S/C24H23N7/c1-30-10-12-31(13-11-30)17-6-8-19-22(15-17)28-23(26-19)16-5-7-18-21(14-16)29-24(27-18)20-4-2-3-9-25-20/h2-9,14-15H,10-13H2,1H3,(H,26,28)(H,27,29)
Definition date:	2015-04-02
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1H,1'H-2,5'-bibenzimidazole

4LB

4LB
Name:	trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid
Formula:	C16 H20 Cl N O4
SMILES:	c2ccc(c(COC(=O)NCC1CCC(CC1)C(O)=O)c2)Cl
InChi:	InChI=1S/C16H20ClNO4/c17-14-4-2-1-3-13(14)10-22-16(21)18-9-11-5-7-12(8-6-11)15(19)20/h1-4,11-12H,5-10H2,(H,18,21)(H,19,20)/t11-,12-
Definition date:	2015-04-09
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid

4QT

4QT
Name:	5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide
Formula:	C6 H4 Br3 N O4
SMILES:	c1(c(c(c(c(c1Br)OO)Br)OO)Br)N
InChi:	InChI=1S/C6H4Br3NO4/c7-1-4(10)2(8)6(14-12)3(9)5(1)13-11/h11-12H,10H2
Definition date:	2015-05-13
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide

4TE

4TE
Name:	(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Formula:	C9 H12 O5
SMILES:	C1(C(C2CC(C1O2)C)C(O)=O)C(O)=O
InChi:	InChI=1S/C9H12O5/c1-3-2-4-5(8(10)11)6(9(12)13)7(3)14-4/h3-7H,2H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5-,6-,7+/m0/s1
Definition date:	2015-05-21
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

4TF

4TF
Name:	(1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Formula:	C12 H18 O6
SMILES:	O=C(C1C(C(=O)O)C2OC1CC2COCCC)O
InChi:	InChI=1S/C12H18O6/c1-2-3-17-5-6-4-7-8(11(13)14)9(12(15)16)10(6)18-7/h6-10H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-,7+,8+,9+,10-/m0/s1
Definition date:	2015-05-21
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	(1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

60P

60P
Name:	3-methylthiophene-2-carboxylic acid
Formula:	C6 H6 O2 S
SMILES:	Cc1ccsc1C(O)=O
InChi:	InChI=1S/C6H6O2S/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
Definition date:	2016-01-12
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	3-methylthiophene-2-carboxylic acid

60Q

60Q
Name:	2-pyrrol-1-ylbenzoic acid
Formula:	C11 H9 N O2
SMILES:	OC(=O)c1ccccc1n2cccc2
InChi:	InChI=1S/C11H9NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,(H,13,14)
Definition date:	2016-01-12
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	2-pyrrol-1-ylbenzoic acid

61O

61O
Name:	2-(pyridin-3-yl)benzoic acid
Formula:	C12 H9 N O2
SMILES:	c1(cnccc1)c2ccccc2C(O)=O
InChi:	InChI=1S/C12H9NO2/c14-12(15)11-6-2-1-5-10(11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
Definition date:	2016-01-13
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	2-(pyridin-3-yl)benzoic acid

62M

62M
Name:	[6-hydroxy-3-(3-methylbenzyl)-1H-indazol-5-yl][(3S)-3-hydroxypyrrolidin-1-yl]methanone
Formula:	C20 H21 N3 O3
SMILES:	C1(CCN(C1)C(c4cc3c(Cc2cc(ccc2)C)nnc3cc4O)=O)O
InChi:	InChI=1S/C20H21N3O3/c1-12-3-2-4-13(7-12)8-17-15-9-16(19(25)10-18(15)22-21-17)20(26)23-6-5-14(24)11-23/h2-4,7,9-10,14,24-25H,5-6,8,11H2,1H3,(H,21,22)/t14-/m0/s1
Definition date:	2016-01-18
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	[6-hydroxy-3-(3-methylbenzyl)-1H-indazol-5-yl][(3S)-3-hydroxypyrrolidin-1-yl]methanone

64Z

64Z
Name:	Geraniol
Formula:	C10 H18 O
SMILES:	C(=C/CCC(=CCO)C)(C)C
InChi:	InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
Definition date:	2016-01-26
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	(2E)-3,7-dimethylocta-2,6-dien-1-ol

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