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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

KUJ

KUJ
Name:	(3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione
Formula:	C35 H54 O8
SMILES:	C(C(=C/C(C)CCC([C@H]=[C@H]C(C)C1C(CC(O1)C(C)OC)C)O)C3C2CCCC(C)C2C(C)/C(O3)=C4/C(=O)COC4=O)O
InChi:	InChI=1S/C35H54O8/c1-19(11-13-26(37)14-12-21(3)32-22(4)16-29(42-32)24(6)40-7)15-25(17-36)34-27-10-8-9-20(2)30(27)23(5)33(43-34)31-28(38)18-41-35(31)39/h12,14-15,19-24,26-27,29-30,32,34,36-37H,8-11,13,16-18H2,1-7H3/b14-12+,25-15+,33-31+/t19-,20-,21+,22+,23+,24+,26+,27+,29-,30-,32+,34-/m1/s1
Definition date:	2019-01-16
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione

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

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

OJ7

OJ7
Name:	3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methyl-1H-indole
Formula:	C15 H10 Cl F3 N2
SMILES:	c31c(nc(c1c2c(Cl)cc(cn2)C(F)(F)F)C)cccc3
InChi:	InChI=1S/C15H10ClF3N2/c1-8-13(10-4-2-3-5-12(10)21-8)14-11(16)6-9(7-20-14)15(17,18)19/h2-7,21H,1H3
Definition date:	2019-06-25
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methyl-1H-indole

OK3

OK3
Name:	(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
Formula:	C17 H18 B N2 O6
SMILES:	NCc1ccc(cc1)C(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
InChi:	InChI=1S/C17H18BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,14,24-25H,8-9,19H2,(H,20,21)(H,22,23)/q-1/t14-/m0/s1
Definition date:	2015-12-08
Last modified:	2019-10-18
Release date:	2016-08-10
Identifier:	(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid

OK7

OK7
Name:	N-(thiophen-2-yl)acetamide
Formula:	C6 H7 N O S
SMILES:	CC(=O)Nc1sccc1
InChi:	InChI=1S/C6H7NOS/c1-5(8)7-6-3-2-4-9-6/h2-4H,1H3,(H,7,8)
Definition date:	2019-06-26
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	N-(thiophen-2-yl)acetamide

GKH

GKH
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[[2-[(~{E})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate
Formula:	C23 H20 N8 O8 S3
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4csc(C=Cc5sc6cc(O)ccc6n5)n4)[CH](O)[CH]3O
InChi:	InChI=1S/C23H20N8O8S3/c24-20-17-21(26-8-25-20)31(9-27-17)23-19(34)18(33)13(39-23)6-38-42(36,37)30-22(35)12-7-40-15(29-12)3-4-16-28-11-2-1-10(32)5-14(11)41-16/h1-5,7-9,13,18-19,23,32-34H,6H2,(H,30,35)(H2,24,25,26)/b4-3+/t13-,18-,19-,23-/m1/s1
Definition date:	2018-09-21
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[[2-[(~{E})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate

GOQ

GOQ
Name:	8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
Formula:	C17 H11 N O7
SMILES:	COc1cccc2c1cc(c3c(cc4OCOc4c23)C(O)=O)[N+]([O-])=O
InChi:	InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)
Definition date:	2018-10-02
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid

GOT

GOT
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:	2018-10-02
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	[(2~{R})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[8-[(1~{R},2~{S})-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate

GOZ

GOZ
Name:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
Formula:	C20 H26 N6 O2
SMILES:	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(N)nc(N)c3
InChi:	InChI=1S/C20H26N6O2/c21-15(9-13-5-2-1-3-6-13)20(28)26-8-4-7-16(26)19(27)24-12-14-10-17(22)25-18(23)11-14/h1-3,5-6,10-11,15-16H,4,7-9,12,21H2,(H,24,27)(H4,22,23,25)/t15-,16+/m1/s1
Definition date:	2018-10-02
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide

KL5

KL5
Name:	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea
Formula:	C15 H16 B N2 O3 S
SMILES:	O[B-]1(O)OCc2ccc(NC(=S)NCc3ccccc3)cc12
InChi:	InChI=1S/C15H16BN2O3S/c19-16(20)14-8-13(7-6-12(14)10-21-16)18-15(22)17-9-11-4-2-1-3-5-11/h1-8,19-20H,9-10H2,(H2,17,18,22)/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(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea

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

MVY

MVY
Name:	methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
Formula:	C14 H16 Cl F N2 O3
SMILES:	c1c(ccc(c1F)Cl)NC(C2CCCN(C(=O)OC)C2)=O
InChi:	InChI=1S/C14H16ClFN2O3/c1-21-14(20)18-6-2-3-9(8-18)13(19)17-10-4-5-11(15)12(16)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,19)/t9-/m0/s1
Definition date:	2019-04-22
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate

MW4

MW4
Name:	ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
Formula:	C15 H18 Cl F N2 O3
SMILES:	c1c(ccc(c1F)Cl)NC(C2CCCN(C(OCC)=O)C2)=O
InChi:	InChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1
Definition date:	2019-04-22
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate

MWA

MWA
Name:	(3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
Formula:	C13 H16 Cl F N2 O3 S
SMILES:	c2(NC(C1CN(CCC1)S(C)(=O)=O)=O)ccc(c(c2)F)Cl
InChi:	InChI=1S/C13H16ClFN2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)/t9-/m0/s1
Definition date:	2019-04-23
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide

MWD

MWD
Name:	(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
Formula:	C16 H21 Cl F N3 O2
SMILES:	O=C(C1CCCN(C(NCCC)=O)C1)Nc2ccc(c(c2)F)Cl
InChi:	InChI=1S/C16H21ClFN3O2/c1-2-7-19-16(23)21-8-3-4-11(10-21)15(22)20-12-5-6-13(17)14(18)9-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,23)(H,20,22)/t11-/m0/s1
Definition date:	2019-04-23
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide

9SF

9SF
Name:	3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
Formula:	C16 H19 N3 O3
SMILES:	N=2c1ccccc1C(N(C=2)CC(=O)CC3NCCCC3O)=O
InChi:	InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1
Definition date:	2018-07-17
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one

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

M2B

M2B
Name:	5-Amino-1-Phenylpyrazole-4-Carboxamide
Formula:	C10 H10 N4 O
SMILES:	NC(=O)c1cnn(c2ccccc2)c1N
InChi:	InChI=1S/C10H10N4O/c11-9-8(10(12)15)6-13-14(9)7-4-2-1-3-5-7/h1-6H,11H2,(H2,12,15)
Definition date:	2019-10-02
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	5-azanyl-1-phenyl-pyrazole-4-carboxamide

6M4

6M4
Name:	1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium
Formula:	C7 H8 B O3
SMILES:	c1c2c(ccc1)[B+](OC2)(O)O
InChi:	InChI=1S/C7H8BO3/c9-8(10)7-4-2-1-3-6(7)5-11-8/h1-4,9-10H,5H2/q-1
Definition date:	2016-05-04
Last modified:	2019-10-18
Release date:	2016-10-19
Identifier:	1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium

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

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

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