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C81

C81
Name:	(4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
Formula:	C23 H22 F4 N6 O2
SMILES:	c2(nccc(N1C(OCC1C(F)C)=O)n2)NC(c4ncc(c3ccnc(c3)C(F)(F)F)c(C)c4)C
InChi:	InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1
Definition date:	2017-09-18
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	(4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one

ZEX

ZEX
Name:	(1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol
Formula:	C40 H56 O2
SMILES:	OC2CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=CC(C)C(O)CC1(C)C)C)C)C)C)C(C)(C)C2)C
InChi:	InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-35-25-34(6)38(42)28-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-37-33(5)26-36(41)27-40(37,9)10/h11-25,34,36,38,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,36-,38+/m0/s1
Definition date:	2005-09-06
Last modified:	2017-10-30
Identifier:	(1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol

WY5

WY5
Name:	7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid
Formula:	C25 H26 O5
SMILES:	Cc1cc2c(cc1c3cc4C=C(C(O)=O)C(=O)Oc4cc3O)C(C)(C)CCC2(C)C
InChi:	InChI=1S/C25H26O5/c1-13-8-18-19(25(4,5)7-6-24(18,2)3)11-15(13)16-9-14-10-17(22(27)28)23(29)30-21(14)12-20(16)26/h8-12,26H,6-7H2,1-5H3,(H,27,28)
Definition date:	2016-09-27
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid

FKM

FKM
Name:	N-[(1R)-1-[3-(Cyclopentyloxy)-phenyl]-ethyl]-3-[(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methoxy]-1-propanesulfonamide
Formula:	C21 H29 N3 O6 S
SMILES:	C[CH](N[S](=O)(=O)CCCOCN1C=CC(=O)NC1=O)c2cccc(OC3CCCC3)c2
InChi:	InChI=1S/C21H29N3O6S/c1-16(17-6-4-9-19(14-17)30-18-7-2-3-8-18)23-31(27,28)13-5-12-29-15-24-11-10-20(25)22-21(24)26/h4,6,9-11,14,16,18,23H,2-3,5,7-8,12-13,15H2,1H3,(H,22,25,26)/t16-/m1/s1
Definition date:	2016-11-04
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	3-[[2,4-bis(oxidanylidene)pyrimidin-1-yl]methoxy]-~{N}-[(1~{R})-1-(3-cyclopentyloxyphenyl)ethyl]propane-1-sulfonamide

CUY

CUY
Name:	tetracosyl octadecanoate
Formula:	C42 H84 O2
SMILES:	C(CCCCCCCC)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3
Definition date:	2017-10-03
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	tetracosyl octadecanoate

D21

D21
Name:	(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate
Formula:	C37 H71 O8 P
SMILES:	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCC=C/CCCCCCCC
InChi:	InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/t35-/m1/s1
Definition date:	2017-10-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate

D3D

D3D
Name:	(19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate
Formula:	C40 H77 O10 P
SMILES:	P(OCC(O)CO)(O)(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCC=CCCCCCCCC)=O)=O
InChi:	InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17+/t37-,38+/m1/s1
Definition date:	2017-10-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate

LLI

LLI
Name:	(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
Formula:	C27 H36 N4 O4
SMILES:	COc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
InChi:	InChI=1S/C27H36N4O4/c1-34-23-13-12-19(18-24(23)35-17-16-30-15-14-28-27(30)33)25-21-10-6-7-11-22(21)26(32)31(29-25)20-8-4-2-3-5-9-20/h6-7,12-13,18,20-22H,2-5,8-11,14-17H2,1H3,(H,28,33)/t21-,22+/m0/s1
Definition date:	2016-10-21
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

LLN

LLN
Name:	(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
Formula:	C28 H38 N4 O5
SMILES:	OCCOc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
InChi:	InChI=1S/C28H38N4O5/c33-16-18-37-24-12-11-20(19-25(24)36-17-15-31-14-13-29-28(31)35)26-22-9-5-6-10-23(22)27(34)32(30-26)21-7-3-1-2-4-8-21/h5-6,11-12,19,21-23,33H,1-4,7-10,13-18H2,(H,29,35)/t22-,23+/m0/s1
Definition date:	2016-10-21
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

827

827
Name:	(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
Formula:	C19 H38 N4 O10
SMILES:	C1(C(C(O)C(C(CO)O1)O)N)OC2C(N)CC(C(C2O)OC3OCC(O)(C)C(C3O)NC)N
InChi:	InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1
Definition date:	2016-12-15
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside

8AY

8AY
Name:	3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanine
Formula:	C13 H16 N2 O2 S
SMILES:	C(C)(C)c2cc1c(nc(s1)CC(N)C(=O)O)cc2
InChi:	InChI=1S/C13H16N2O2S/c1-7(2)8-3-4-10-11(5-8)18-12(15-10)6-9(14)13(16)17/h3-5,7,9H,6,14H2,1-2H3,(H,16,17)/t9-/m0/s1
Definition date:	2017-01-17
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanine

8B1

8B1
Name:	N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
Formula:	C31 H47 N5 O4 S
SMILES:	O=C(CCN1CCOCC1)NCC(NC(C(NC(CC)=O)Cc3sc2cc(C(C)C)ccc2n3)=O)C4CCCCC4
InChi:	InChI=1S/C31H47N5O4S/c1-4-28(37)33-25(19-30-34-24-11-10-23(21(2)3)18-27(24)41-30)31(39)35-26(22-8-6-5-7-9-22)20-32-29(38)12-13-36-14-16-40-17-15-36/h10-11,18,21-22,25-26H,4-9,12-17,19-20H2,1-3H3,(H,32,38)(H,33,37)(H,35,39)/t25-,26+/m0/s1
Definition date:	2017-01-17
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide

7NQ

7NQ
Name:	~{N}-(4-ethoxyquinazolin-2-yl)propanamide
Formula:	C13 H15 N3 O2
SMILES:	CCOc1nc(NC(=O)CC)nc2ccccc12
InChi:	InChI=1S/C13H15N3O2/c1-3-11(17)15-13-14-10-8-6-5-7-9(10)12(16-13)18-4-2/h5-8H,3-4H2,1-2H3,(H,14,15,16,17)
Definition date:	2016-11-28
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	~{N}-(4-ethoxyquinazolin-2-yl)propanamide

7NT

7NT
Name:	~{N}-(4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl)propanamide
Formula:	C13 H16 N4 O2 S
SMILES:	CCC(=O)Nc1nc2sccc2c(n1)N3CCOCC3
InChi:	InChI=1S/C13H16N4O2S/c1-2-10(18)14-13-15-11(17-4-6-19-7-5-17)9-3-8-20-12(9)16-13/h3,8H,2,4-7H2,1H3,(H,14,15,16,18)
Definition date:	2016-11-28
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	~{N}-(4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl)propanamide

7QM

7QM
Name:	(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
Formula:	C19 H39 N5 O10
SMILES:	C3(O)C(OC1C(C(C(CC1N)N)OC2OC(CN)C(C(C2N)O)O)O)OC(CO)C(C3NC)O
InChi:	InChI=1S/C19H39N5O10/c1-24-10-11(26)8(4-25)32-19(14(10)29)34-17-6(22)2-5(21)16(15(17)30)33-18-9(23)13(28)12(27)7(3-20)31-18/h5-19,24-30H,2-4,20-23H2,1H3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14+,15-,16+,17-,18+,19+/m0/s1
Definition date:	2016-11-30
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside

7XP

7XP
Name:	(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
Formula:	C17 H34 N4 O10
SMILES:	C3(C(O)C(N)C(OC2C(C(OC1C(O)C(C(CO1)O)N)C(CC2N)N)O)OC3CO)O
InChi:	InChI=1S/C17H34N4O10/c18-4-1-5(19)15(31-17-12(26)8(20)6(23)3-28-17)13(27)14(4)30-16-9(21)11(25)10(24)7(2-22)29-16/h4-17,22-27H,1-3,18-21H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1
Definition date:	2016-12-12
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside

9G5

9G5
Name:	(3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one
Formula:	C26 H24 Cl N3 O3
SMILES:	CN1CCCN(CC1)C(=O)c2cccc(c2)c3oc(cc3)C=C4C(=O)Nc5ccc(Cl)cc45
InChi:	InChI=1S/C26H24ClN3O3/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31)/b22-16+
Definition date:	2017-05-18
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one

A5H

A5H
Name:	3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
Formula:	C11 H9 Cl N2 S
SMILES:	Clc1ccc(cc1)C2=CSC3=NCCN23
InChi:	InChI=1S/C11H9ClN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-4,7H,5-6H2
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole

A5K

A5K
Name:	1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
Formula:	C11 H13 Cl F3 N3
SMILES:	FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1
InChi:	InChI=1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane

A5Q

A5Q
Name:	4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine
Formula:	C9 H6 F3 N3 S
SMILES:	Nc1snnc1c2ccc(cc2)C(F)(F)F
InChi:	InChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-8(13)16-15-14-7/h1-4H,13H2
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine

A5W

A5W
Name:	cyclobutyl-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
Formula:	C17 H23 N O2
SMILES:	COc1ccccc1C2CCN(CC2)C(=O)C3CCC3
InChi:	InChI=1S/C17H23NO2/c1-20-16-8-3-2-7-15(16)13-9-11-18(12-10-13)17(19)14-5-4-6-14/h2-3,7-8,13-14H,4-6,9-12H2,1H3
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	cyclobutyl-[4-(2-methoxyphenyl)piperidin-1-yl]methanone

A5Z

A5Z
Name:	[3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol
Formula:	C11 H9 Cl2 N O2
SMILES:	Cc1onc(c1CO)c2c(Cl)cccc2Cl
InChi:	InChI=1S/C11H9Cl2NO2/c1-6-7(5-15)11(14-16-6)10-8(12)3-2-4-9(10)13/h2-4,15H,5H2,1H3
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	[3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol

A6H

A6H
Name:	6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine
Formula:	C11 H8 Cl2 N2 O
SMILES:	Nc1ccc(Oc2c(Cl)cccc2Cl)nc1
InChi:	InChI=1S/C11H8Cl2N2O/c12-8-2-1-3-9(13)11(8)16-10-5-4-7(14)6-15-10/h1-6H,14H2
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine

A6W

A6W
Name:	methyl 3-azanyl-5-thiophen-2-yl-thiophene-2-carboxylate
Formula:	C10 H9 N O2 S2
SMILES:	COC(=O)c1sc(cc1N)c2sccc2
InChi:	InChI=1S/C10H9NO2S2/c1-13-10(12)9-6(11)5-8(15-9)7-3-2-4-14-7/h2-5H,11H2,1H3
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	methyl 3-azanyl-5-thiophen-2-yl-thiophene-2-carboxylate

A6Z

A6Z
Name:	2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile
Formula:	C12 H15 Cl N3
SMILES:	Clc1cccc(c1)N2CC[NH+](CC2)CC#N
InChi:	InChI=1S/C12H14ClN3/c13-11-2-1-3-12(10-11)16-8-6-15(5-4-14)7-9-16/h1-3,10H,5-9H2/p+1
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile

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