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QFS

QFS
Name:	2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate
Formula:	C9 H13 B O4
SMILES:	c1ccc(cc1B(OCCO)O)OC
InChi:	InChI=1S/C9H13BO4/c1-13-9-4-2-3-8(7-9)10(12)14-6-5-11/h2-4,7,11-12H,5-6H2,1H3
Definition date:	2019-10-23
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate

Q0J

Q0J
Name:	2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
Formula:	C19 H14 F N3
SMILES:	c1c(C)ccc2n1nc(c2c3ccncc3)c4ccc(cc4)F
InChi:	InChI=1S/C19H14FN3/c1-13-2-7-17-18(14-8-10-21-11-9-14)19(22-23(17)12-13)15-3-5-16(20)6-4-15/h2-12H,1H3
Definition date:	2019-09-01
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine

BA6

BA6
Name:	(2S)-heptane-1,2,7-triol
Formula:	C7 H16 O3
SMILES:	OCCCCCC(O)CO
InChi:	InChI=1S/C7H16O3/c8-5-3-1-2-4-7(10)6-9/h7-10H,1-6H2/t7-/m0/s1
Definition date:	2019-01-31
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	(2S)-heptane-1,2,7-triol

BA9

BA9
Name:	propane-2,2-diol
Formula:	C3 H8 O2
SMILES:	OC(C)(O)C
InChi:	InChI=1S/C3H8O2/c1-3(2,4)5/h4-5H,1-2H3
Definition date:	2019-01-31
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	propane-2,2-diol

C83

C83
Name:	N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
Formula:	C18 H18 F3 N5 O2 S
SMILES:	C[CH]1SC(=N[C](C)([CH]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N
InChi:	InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1
Definition date:	2019-04-12
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	~{N}-[3-[(4~{R},5~{R},6~{R})-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

CTU

CTU
Name:	3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one
Formula:	C29 H22 Cl F N4 O3
SMILES:	CC(C1=NOC(=O)N1)=C2c3ccc(Cc4n5cccc(Cl)c5nc4C6CC6)cc3COc7cc(F)ccc27
InChi:	InChI=1S/C29H22ClFN4O3/c1-15(27-33-29(36)38-34-27)25-20-8-4-16(11-18(20)14-37-24-13-19(31)7-9-21(24)25)12-23-26(17-5-6-17)32-28-22(30)3-2-10-35(23)28/h2-4,7-11,13,17H,5-6,12,14H2,1H3,(H,33,34,36)/b25-15+
Definition date:	2019-05-15
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one

CWO

CWO
Name:	Co(II)-substituted Wells-Dawson
Formula:	Co H2 O61 P2 W17
SMILES:	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[Co]78O[W]9%10O[W]%11%12O[W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16%17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]%22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%22)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6
InChi:	InChI=1S/Co.2HO4P.17H2O.36O.17W/c
Definition date:	2018-10-19
Last modified:	2019-10-25
Release date:	2019-10-30

D0X

D0X
Name:	[Ru(eta(6)-p-cymene)Cl-2(pta)
Formula:	C16 H22 Cl2 N3 P Ru
SMILES:	CC(C)C1=CC=C(C)C=C1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4
InChi:	InChI=1S/C10H10.C6H12N3P.2ClH.Ru/c1-8(2)10-6-4-9(3)5-7-10
Definition date:	2019-06-04
Last modified:	2019-10-25
Release date:	2019-10-30

AJR

AJR
Name:	2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)
Formula:	C20 H28 N6 O3
SMILES:	n2c(N(CCO)CCO)nc1c(ncn1C(C)C)c2NCc3ccc(cc3)OC
InChi:	InChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
Definition date:	2018-11-06
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)

AOU

AOU
Name:	(2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid
Formula:	C25 H20 Cl2 N2 O4
SMILES:	c4cc(c(c3noc(c3C(c1cn(c2c1cccc2[C@H]=CC(O)=O)C)=O)C(C)C)c(c4)Cl)Cl
InChi:	InChI=1S/C25H20Cl2N2O4/c1-13(2)25-21(22(28-33-25)20-17(26)8-5-9-18(20)27)24(32)16-12-29(3)23-14(10-11-19(30)31)6-4-7-15(16)23/h4-13H,1-3H3,(H,30,31)/b11-10+
Definition date:	2018-11-13
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	(2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid

3JI

3JI
Name:	3-(4-PHENYLBUTANAMIDO)PYRIDINE-4-CARBOXYLIC ACID
Formula:	C16 H17 N2 O4
SMILES:	OC(=O)c1cc[n](O)cc1NC(=O)CCCc2ccccc2
InChi:	InChI=1S/C16H17N2O4/c19-15(8-4-7-12-5-2-1-3-6-12)17-14-11-18(22)10-9-13(14)16(20)21/h1-3,5-6,9-11,22H,4,7-8H2,(H,17,19)(H,20,21)
Definition date:	2015-11-27
Last modified:	2019-10-21
Release date:	2016-01-27
Identifier:	1-oxidanyl-3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid

K3U

K3U
Name:	S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate
Formula:	C19 H17 F3 O2 S
SMILES:	O=C(c1ccccc1)CSC(=O)C(Cc2ccccc2)CC(F)(F)F
InChi:	InChI=1S/C19H17F3O2S/c20-19(21,22)12-16(11-14-7-3-1-4-8-14)18(24)25-13-17(23)15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1
Definition date:	2018-11-01
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate

GUT

GUT
Name:	~{N}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Formula:	C28 H30 N6 O2
SMILES:	CCN1C=Nc2[nH]c(c3ccc(cc3)N4CCN(C)CC4)c(c5cccc(NC(=O)C=C)c5)c2C1=O
InChi:	InChI=1S/C28H30N6O2/c1-4-23(35)30-21-8-6-7-20(17-21)24-25-27(29-18-33(5-2)28(25)36)31-26(24)19-9-11-22(12-10-19)34-15-13-32(3)14-16-34/h4,6-12,17-18,31H,1,5,13-16H2,2-3H3,(H,30,35)
Definition date:	2018-10-11
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	~{N}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

GUW

GUW
Name:	~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide
Formula:	C16 H14 N4 O2
SMILES:	COc1ncnc2[nH]cc(c3cccc(NC(=O)C=C)c3)c12
InChi:	InChI=1S/C16H14N4O2/c1-3-13(21)20-11-6-4-5-10(7-11)12-8-17-15-14(12)16(22-2)19-9-18-15/h3-9H,1H2,2H3,(H,20,21)(H,17,18,19)
Definition date:	2018-10-11
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide

K7S

K7S
Name:	N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
Formula:	C23 H18 F3 N3 O2
SMILES:	c1(cc2c(cc1)N(C)C(N2)=O)c4cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc4C
InChi:	InChI=1S/C23H18F3N3O2/c1-13-6-8-17(27-21(30)15-4-3-5-16(10-15)23(24,25)26)12-18(13)14-7-9-20-19(11-14)28-22(31)29(20)2/h3-12H,1-2H3,(H,27,30)(H,28,31)
Definition date:	2018-11-08
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide

N37

N37
Name:	9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine
Formula:	C24 H27 N7 O6
SMILES:	c12ncnc(c1ncn2C3OC(C(C3O)O)CC(C#Cc4cccc(c4)C(N)=O)CCC(N)C(O)=O)N
InChi:	InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1
Definition date:	2019-05-01
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine

K9B

K9B
Name:	(4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
Formula:	C19 H29 B N3 O6
SMILES:	NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
InChi:	InChI=1S/C19H29BN3O6/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)29-20(16,27)28/h1-3,12,14,16,22,27-28H,4-11,21H2,(H,23,24)(H,25,26)/q-1/t12-,14-,16-/m0/s1
Definition date:	2019-05-07
Last modified:	2019-10-18
Release date:	2019-09-11
Identifier:	(4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid

GYQ

GYQ
Name:	2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile
Formula:	C18 H17 N7 O2
SMILES:	O=C1Nc2cnc(N=C3C=CC=NC3=O)nc2N1[CH]4CC[CH](CC4)CC#N
InChi:	InChI=1S/C18H17N7O2/c19-8-7-11-3-5-12(6-4-11)25-15-14(23-18(25)27)10-21-17(24-15)22-13-2-1-9-20-16(13)26/h1-2,9-12H,3-7H2,(H,23,27)/b22-13+/t11-,12-
Definition date:	2018-10-24
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile

GYW

GYW
Name:	3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
Formula:	C20 H19 N7 O3
SMILES:	OCCN1C(=O)N(C2CCOCC2)c3nc(ncc13)c4cnc5ccc(cn45)C#N
InChi:	InChI=1S/C20H19N7O3/c21-9-13-1-2-17-22-10-15(26(17)12-13)18-23-11-16-19(24-18)27(14-3-7-30-8-4-14)20(29)25(16)5-6-28/h1-2,10-12,14,28H,3-8H2
Definition date:	2018-10-24
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

H3T

H3T
Name:	Phospholipid PG(16:0/cy17:0)
Formula:	C39 H75 O10 P
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCC[CH]1C[CH]1CCCCCC
InChi:	InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35+,36-,37+/m0/s1
Definition date:	2018-11-14
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	[(2~{R})-3-[[(2~{S})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[8-[(1~{R},2~{S})-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate

K1U

K1U
Name:	(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid
Formula:	C19 H18 O4 S
SMILES:	OC(CC(Cc1ccccc1)C(=O)SCC(=O)c2ccccc2)=O
InChi:	InChI=1S/C19H18O4S/c20-17(15-9-5-2-6-10-15)13-24-19(23)16(12-18(21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,22)/t16-/m1/s1
Definition date:	2018-11-02
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid

O51

O51
Name:	(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
Formula:	C15 H20 Cl F N4 O2
SMILES:	C(CNC(N2CC(C(Nc1cc(F)c(Cl)cc1)=O)CCC2)=O)N
InChi:	InChI=1S/C15H20ClFN4O2/c16-12-4-3-11(8-13(12)17)20-14(22)10-2-1-7-21(9-10)15(23)19-6-5-18/h3-4,8,10H,1-2,5-7,9,18H2,(H,19,23)(H,20,22)/t10-/m0/s1
Definition date:	2019-06-11
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide

K2U

K2U
Name:	(3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid
Formula:	C18 H20 O3 S
SMILES:	O[CH](SCc1ccccc1)[CH](CC(O)=O)Cc2ccccc2
InChi:	InChI=1S/C18H20O3S/c19-17(20)12-16(11-14-7-3-1-4-8-14)18(21)22-13-15-9-5-2-6-10-15/h1-10,16,18,21H,11-13H2,(H,19,20)/t16-,18-/m1/s1
Definition date:	2018-11-04
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid

R29

R29
Name:	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea
Formula:	C15 H16 B N2 O4
SMILES:	O[B-]1(O)OCc2ccc(NC(=O)NCc3ccccc3)cc12
InChi:	InChI=1S/C15H16BN2O4/c19-15(17-9-11-4-2-1-3-5-11)18-13-7-6-12-10-22-16(20,21)14(12)8-13/h1-8,20-21H,9-10H2,(H2,17,18,19)/q-1
Definition date:	2019-06-03
Last modified:	2019-10-18
Release date:	2019-08-28
Identifier:	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea

O71

O71
Name:	(4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}phenyl)acetic acid
Formula:	C25 H24 N4 O4
SMILES:	c4(CC)c(C#CC(c1cc3c(c(c1)c2ccc(cc2)CC(O)=O)OCO3)C)c(nc(n4)N)N
InChi:	InChI=1S/C25H24N4O4/c1-3-20-18(24(26)29-25(27)28-20)9-4-14(2)17-11-19(23-21(12-17)32-13-33-23)16-7-5-15(6-8-16)10-22(30)31/h5-8,11-12,14H,3,10,13H2,1-2H3,(H,30,31)(H4,26,27,28,29)/t14-/m1/s1
Definition date:	2019-06-17
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}phenyl)acetic acid

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