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S9K

S9K
Name:	7-(2-phenylazanylpyrimidin-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
Formula:	C20 H18 N4 O
SMILES:	O=C1CCCc2cc(ccc2N1)c3ccnc(Nc4ccccc4)n3
InChi:	InChI=1S/C20H18N4O/c25-19-8-4-5-14-13-15(9-10-17(14)23-19)18-11-12-21-20(24-18)22-16-6-2-1-3-7-16/h1-3,6-7,9-13H,4-5,8H2,(H,23,25)(H,21,22,24)
Definition date:	2020-11-12
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	7-(2-phenylazanylpyrimidin-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

SYQ

SYQ
Name:	(S)-N-(1-cyclopropylethyl)-6-methylpicolinamide
Formula:	C12 H16 N2 O
SMILES:	C[CH](NC(=O)c1cccc(C)n1)C2CC2
InChi:	InChI=1S/C12H16N2O/c1-8-4-3-5-11(13-8)12(15)14-9(2)10-6-7-10/h3-5,9-10H,6-7H2,1-2H3,(H,14,15)/t9-/m0/s1
Synonyms:	~{N}-[(1~{S})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide
Definition date:	2020-12-07
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	~{N}-[(1~{S})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide

T2K

T2K
Name:	3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
Formula:	C18 H13 Cl2 N O3
SMILES:	OC(=O)CCc1oc(c2cc(Cl)cc(Cl)c2)c(n1)c3ccccc3
InChi:	InChI=1S/C18H13Cl2NO3/c19-13-8-12(9-14(20)10-13)18-17(11-4-2-1-3-5-11)21-15(24-18)6-7-16(22)23/h1-5,8-10H,6-7H2,(H,22,23)
Definition date:	2020-12-13
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid

T3Z

T3Z
Name:	(R)-N-(1-cyclopropylethyl)-6-methylpicolinamide
Formula:	C12 H16 N2 O
SMILES:	C[CH](NC(=O)c1cccc(C)n1)C2CC2
InChi:	InChI=1S/C12H16N2O/c1-8-4-3-5-11(13-8)12(15)14-9(2)10-6-7-10/h3-5,9-10H,6-7H2,1-2H3,(H,14,15)/t9-/m1/s1
Synonyms:	~{N}-[(1~{R})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide
Definition date:	2020-12-14
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	~{N}-[(1~{R})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide

374

374
Name:	(2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone
Formula:	C22 H24 F2 N2 O4
SMILES:	COc1ccc(c(F)c1)C(=O)N2C[CH](C)N([CH](C)C2)C(=O)c3ccc(OC)cc3F
InChi:	InChI=1S/C22H24F2N2O4/c1-13-11-25(21(27)17-7-5-15(29-3)9-19(17)23)12-14(2)26(13)22(28)18-8-6-16(30-4)10-20(18)24/h5-10,13-14H,11-12H2,1-4H3/t13-,14-/m1/s1
Definition date:	2020-03-06
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	(2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone

KTQ

KTQ
Name:	~{N}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
Formula:	C22 H20 N4 O3
SMILES:	COc1ccc(CCNc2n3ccccc3nc2c4ccc(cc4)[N+]([O-])=O)cc1
InChi:	InChI=1S/C22H20N4O3/c1-29-19-11-5-16(6-12-19)13-14-23-22-21(24-20-4-2-3-15-25(20)22)17-7-9-18(10-8-17)26(27)28/h2-12,15,23H,13-14H2,1H3
Definition date:	2019-06-21
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	~{N}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine

TJD

TJD
Name:	methyl 2-oxo-1,2-dihydroquinazoline-4-carboxylate
Formula:	C10 H8 N2 O3
SMILES:	N2=C(C(=O)OC)c1c(cccc1)NC2=O
InChi:	InChI=1S/C10H8N2O3/c1-15-9(13)8-6-4-2-3-5-7(6)11-10(14)12-8/h2-5H,1H3,(H,11,12,14)
Definition date:	2020-03-23
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	methyl 2-oxo-1,2-dihydroquinazoline-4-carboxylate

TJS

TJS
Name:	2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid
Formula:	C9 H10 N2 O3
SMILES:	C1CCCC2=C1NC(N=C2C(O)=O)=O
InChi:	InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)
Definition date:	2020-03-23
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid

TJY

TJY
Name:	2-oxo-1,2-dihydroquinazoline-4-carboxylic acid
Formula:	C9 H6 N2 O3
SMILES:	O=C2N=C(C(=O)O)c1c(cccc1)N2
InChi:	InChI=1S/C9H6N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H,(H,12,13)(H,10,11,14)
Definition date:	2020-03-23
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	2-oxo-1,2-dihydroquinazoline-4-carboxylic acid

QKT

QKT
Name:	Diperodon (S-enantiomer)
Formula:	C22 H27 N3 O4
SMILES:	O=C(Nc1ccccc1)OC[CH](CN2CCCCC2)OC(=O)Nc3ccccc3
InChi:	InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/t20-/m0/s1
Definition date:	2020-06-23
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	[(2~{S})-2-(phenylcarbamoyloxy)-3-piperidin-1-yl-propyl] ~{N}-phenylcarbamate

SMU

SMU
Name:	[5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese
Formula:	C32 H20 Mn N4
SMILES:	c45ccc6C(c1ccccc1)=C7C=CC=8C=C2N9C(C=C2)=C(C3=[N+](C(C=C3)=C4)[Mn]9(n56)[N+]7=8)c%10ccccc%10
InChi:	InChI=1S/C32H20N4.Mn/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24
Definition date:	2020-08-13
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	[5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese(2+)

OJB

OJB
Name:	5-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-~{N}-[3-(propanoylamino)propyl]pentanamide
Formula:	C19 H35 N3 O8
SMILES:	CCC(=O)NCCCNC(=O)CCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
InChi:	InChI=1S/C19H35N3O8/c1-3-14(25)20-8-6-9-21-15(26)7-4-5-10-29-19-16(22-12(2)24)18(28)17(27)13(11-23)30-19/h13,16-19,23,27-28H,3-11H2,1-2H3,(H,20,25)(H,21,26)(H,22,24)/t13-,16-,17+,18-,19-/m1/s1
Definition date:	2020-03-13
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	5-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-~{N}-[3-(propanoylamino)propyl]pentanamide

OQ5

OQ5
Name:	20-[[(2~{S})-5-[2-[2-[2-[2-[2-[2-(diethylamino)-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-20-oxidanylidene-icosanoic acid
Formula:	C41 H76 N4 O12
SMILES:	CCN(CC)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[CH](NC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)C(O)=O
InChi:	InChI=1S/C41H76N4O12/c1-3-45(4-2)39(49)34-57-32-30-55-28-26-43-38(48)33-56-31-29-54-27-25-42-36(46)24-23-35(41(52)53)44-37(47)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-40(50)51/h35H,3-34H2,1-2H3,(H,42,46)(H,43,48)(H,44,47)(H,50,51)(H,52,53)/t35-/m0/s1
Definition date:	2020-03-27
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	20-[[(2~{S})-5-[2-[2-[2-[2-[2-[2-(diethylamino)-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-20-oxidanylidene-icosanoic acid

UTJ

UTJ
Name:	[4-(isoquinolin-8-yl)phenyl]acetonitrile
Formula:	C17 H12 N2
SMILES:	n2cc3c(c1ccc(cc1)CC#N)cccc3cc2
InChi:	InChI=1S/C17H12N2/c18-10-8-13-4-6-15(7-5-13)16-3-1-2-14-9-11-19-12-17(14)16/h1-7,9,11-12H,8H2
Definition date:	2020-06-02
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	[4-(isoquinolin-8-yl)phenyl]acetonitrile

UTM

UTM
Name:	8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline
Formula:	C36 H35 N5 O
SMILES:	N7(Cc1ccc(c(c1)OCCc2ccc(cc2)c3c4c(ccc3)ccnc4)c5cnc6c5cncc6)CCN(C)CC7
InChi:	InChI=1S/C36H35N5O/c1-40-16-18-41(19-17-40)25-27-7-10-31(33-24-39-35-12-15-38-23-34(33)35)36(21-27)42-20-13-26-5-8-29(9-6-26)30-4-2-3-28-11-14-37-22-32(28)30/h2-12,14-15,21-24,39H,13,16-20,25H2,1H3
Definition date:	2020-06-02
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline

UTS

UTS
Name:	1-benzyl-1H-benzimidazole
Formula:	C14 H12 N2
SMILES:	c1ccc(cc1)Cn3cnc2ccccc23
InChi:	InChI=1S/C14H12N2/c1-2-6-12(7-3-1)10-16-11-15-13-8-4-5-9-14(13)16/h1-9,11H,10H2
Definition date:	2020-06-02
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	1-benzyl-1H-benzimidazole

UTV

UTV
Name:	1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one
Formula:	C18 H17 F2 N O2
SMILES:	c3(CN2C(C(c1ccccc12)=O)(C)C)ccccc3OC(F)F
InChi:	InChI=1S/C18H17F2NO2/c1-18(2)16(22)13-8-4-5-9-14(13)21(18)11-12-7-3-6-10-15(12)23-17(19)20/h3-10,17H,11H2,1-2H3
Definition date:	2020-06-02
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one

UTY

UTY
Name:	3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile
Formula:	C28 H29 N7 O3
SMILES:	N5(CCN(c1ncc(cn1)c3ccc2C(=O)C(C)(N(c2c3)Cc4cccnc4C#N)C)CC5C)C(CO)=O
InChi:	InChI=1S/C28H29N7O3/c1-18-15-33(9-10-34(18)25(37)17-36)27-31-13-21(14-32-27)19-6-7-22-24(11-19)35(28(2,3)26(22)38)16-20-5-4-8-30-23(20)12-29/h4-8,11,13-14,18,36H,9-10,15-17H2,1-3H3/t18-/m1/s1
Definition date:	2020-06-02
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile

Q39

Q39
Name:	1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide
Formula:	C17 H21 N3 O2 S2
SMILES:	Cc1sc(CCC(=O)N2CCC(CC2)C(N)=O)c(n1)c3sccc3
InChi:	InChI=1S/C17H21N3O2S2/c1-11-19-16(13-3-2-10-23-13)14(24-11)4-5-15(21)20-8-6-12(7-9-20)17(18)22/h2-3,10,12H,4-9H2,1H3,(H2,18,22)
Definition date:	2020-08-14
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide

QAK

QAK
Name:	(6~{R},10~{S},14~{R},19~{R},23~{S},24~{E},27~{S},28~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-24,28-dien-2-ol
Formula:	C40 H78 O
SMILES:	CC(C)CC=C[CH](C)CC=C[CH](C)CCC[CH](C)CCCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O
InChi:	InChI=1S/C40H78O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h13,16,22,28,33-39,41H,11-12,14-15,17-21,23-27,29-32H2,1-10H3/b22-13+,28-16+/t34-,35-,36-,37+,38+,39-/m1/s1
Definition date:	2020-05-30
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	(6~{R},10~{S},14~{R},19~{R},23~{S},24~{E},27~{S},28~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-24,28-dien-2-ol

VOJ

VOJ
Name:	3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine
Formula:	C20 H19 F N6 O
SMILES:	n3c(c(OC(c2cc(ccc2n1cccn1)F)C)cc(c3)c4cnnc4C)N
InChi:	InChI=1S/C20H19FN6O/c1-12-17(11-24-26-12)14-8-19(20(22)23-10-14)28-13(2)16-9-15(21)4-5-18(16)27-7-3-6-25-27/h3-11,13H,1-2H3,(H2,22,23)(H,24,26)/t13-/m0/s1
Definition date:	2020-08-31
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine

VOM

VOM
Name:	2-amino-3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide
Formula:	C21 H18 F N5 O2
SMILES:	c1c(c(ccc1F)n2nccc2)C(Oc4c(nc3c(cc(cc3)C(N)=O)c4)N)C
InChi:	InChI=1S/C21H18FN5O2/c1-12(16-11-15(22)4-6-18(16)27-8-2-7-25-27)29-19-10-14-9-13(21(24)28)3-5-17(14)26-20(19)23/h2-12H,1H3,(H2,23,26)(H2,24,28)/t12-/m0/s1
Definition date:	2020-08-31
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	2-amino-3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide

VOP

VOP
Name:	[6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)-1H-indazol-1-yl]acetic acid
Formula:	C23 H19 F N6 O3
SMILES:	c1c(c(cc2cnn(c12)CC(O)=O)n3nccc3)C(C)Oc4c(nc5c(c4)cc(cc5)F)N
InChi:	InChI=1S/C23H19FN6O3/c1-13(33-21-9-14-7-16(24)3-4-18(14)28-23(21)25)17-10-19-15(11-27-30(19)12-22(31)32)8-20(17)29-6-2-5-26-29/h2-11,13H,12H2,1H3,(H2,25,28)(H,31,32)/t13-/m0/s1
Definition date:	2020-08-31
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	[6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)-1H-indazol-1-yl]acetic acid

VR4

VR4
Name:	N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide
Formula:	C29 H38 N4 O6
SMILES:	C(c1ccccc1)OC(NC(C(=O)NC(C(O)C(NCc2ccccc2)=O)CC3CCNC3=O)CC(C)C)=O
InChi:	InChI=1S/C29H38N4O6/c1-19(2)15-24(33-29(38)39-18-21-11-7-4-8-12-21)27(36)32-23(16-22-13-14-30-26(22)35)25(34)28(37)31-17-20-9-5-3-6-10-20/h3-12,19,22-25,34H,13-18H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/t22-,23-,24-,25+/m0/s1
Synonyms:	GC376 alpha-ketoamide analog (bound form)
Definition date:	2020-09-09
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide

VR7

VR7
Name:	2-hydroxy-5-(thiophen-3-yl)benzoic acid
Formula:	C11 H8 O3 S
SMILES:	c1c(ccc(c1C(O)=O)O)c2ccsc2
InChi:	InChI=1S/C11H8O3S/c12-10-2-1-7(5-9(10)11(13)14)8-3-4-15-6-8/h1-6,12H,(H,13,14)
Definition date:	2020-09-09
Last modified:	2021-01-08
Release date:	2021-01-13
Identifier:	2-hydroxy-5-(thiophen-3-yl)benzoic acid

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