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RV4

RV4
Name:	N-{4-[(morpholin-4-yl)methyl]phenyl}acetamide
Formula:	C13 H18 N2 O2
SMILES:	N(C(C)=O)c1ccc(cc1)CN2CCOCC2
InChi:	InChI=1S/C13H18N2O2/c1-11(16)14-13-4-2-12(3-5-13)10-15-6-8-17-9-7-15/h2-5H,6-10H2,1H3,(H,14,16)
Definition date:	2020-02-25
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	N-{4-[(morpholin-4-yl)methyl]phenyl}acetamide

JQ2

JQ2
Name:	3-[2-[(~{Z})-[12-ethyl-6-(3-hydroxy-3-oxopropyl)-13-methyl-11-oxidanylidene-4,10-diazatricyclo[8.3.0.0^{3,7}]trideca-1,3,6,12-tetraen-5-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:	C34 H38 N4 O6
SMILES:	CCC1=C(C)C2=CC3=NC(=Cc4[nH]c(C=C5NC(=O)C(=C5CC)C)c(C)c4CCC(O)=O)C(=C3CCN2C1=O)CCC(O)=O
InChi:	InChI=1S/C34H38N4O6/c1-6-20-19(5)33(43)37-26(20)14-25-17(3)22(8-10-31(39)40)27(35-25)15-28-23(9-11-32(41)42)24-12-13-38-30(16-29(24)36-28)18(4)21(7-2)34(38)44/h14-16,35H,6-13H2,1-5H3,(H,37,43)(H,39,40)(H,41,42)/b26-14-,28-15-
Definition date:	2019-03-15
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	3-[2-[(~{Z})-[12-ethyl-6-(3-hydroxy-3-oxopropyl)-13-methyl-11-oxidanylidene-4,10-diazatricyclo[8.3.0.0^{3,7}]trideca-1,3,6,12-tetraen-5-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

M7V

M7V
Name:	(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-butylcyclopropane-1-carboxylic acid
Formula:	C10 H17 N O4
SMILES:	CCCCC1(C(C(C(O)=O)N)C1)C(O)=O
InChi:	InChI=1S/C10H17NO4/c1-2-3-4-10(9(14)15)5-6(10)7(11)8(12)13/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)/t6-,7-,10-/m0/s1
Definition date:	2019-03-27
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-butylcyclopropane-1-carboxylic acid

M7Y

M7Y
Name:	(2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide
Formula:	C19 H25 N3 O3
SMILES:	c1(c([C@H]=CC(=O)NO)cccc1)N3C(CN(C2CCCC2)C3=O)(C)C
InChi:	InChI=1S/C19H25N3O3/c1-19(2)13-21(15-8-4-5-9-15)18(24)22(19)16-10-6-3-7-14(16)11-12-17(23)20-25/h3,6-7,10-12,15,25H,4-5,8-9,13H2,1-2H3,(H,20,23)/b12-11+
Definition date:	2019-03-27
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	(2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide

N18

N18
Name:	methyl N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alaninate
Formula:	C9 H11 N3 O5
SMILES:	N(CCC(OC)=O)C(C=1NC(=O)NC(C=1)=O)=O
InChi:	InChI=1S/C9H11N3O5/c1-17-7(14)2-3-10-8(15)5-4-6(13)12-9(16)11-5/h4H,2-3H2,1H3,(H,10,15)(H2,11,12,13,16)
Definition date:	2019-07-23
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	methyl N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alaninate

M8G

M8G
Name:	N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide
Formula:	C22 H18 N2 O4
SMILES:	c1cc(ccc1)Oc2ccccc2C(Nc3ccccc3C=CC(=O)NO)=O
InChi:	InChI=1S/C22H18N2O4/c25-21(24-27)15-14-16-8-4-6-12-19(16)23-22(26)18-11-5-7-13-20(18)28-17-9-2-1-3-10-17/h1-15,27H,(H,23,26)(H,24,25)/b15-14+
Definition date:	2019-03-27
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide

QRY

QRY
Name:	4-(2-{[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]amino}ethyl)benzene-1-sulfonamide
Formula:	C24 H23 N3 O3 S
SMILES:	c1(ccc(S(N)(=O)=O)cc1)CCNC(c2ccccc2)C(c4cnc3ccccc34)=O
InChi:	InChI=1S/C24H23N3O3S/c25-31(29,30)19-12-10-17(11-13-19)14-15-26-23(18-6-2-1-3-7-18)24(28)21-16-27-22-9-5-4-8-20(21)22/h1-13,16,23,26-27H,14-15H2,(H2,25,29,30)/t23-/m1/s1
Definition date:	2019-12-13
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	4-(2-{[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]amino}ethyl)benzene-1-sulfonamide

QS1

QS1
Name:	(2R)-2-{[(2S)-2-(4-cyanophenyl)propyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
Formula:	C27 H26 N6 O
SMILES:	c1cc(C#N)ccc1C(CNC(c2ccccc2)C(Nc3ccc(cn3)c4cn(nc4)C)=O)C
InChi:	InChI=1S/C27H26N6O/c1-19(21-10-8-20(14-28)9-11-21)15-30-26(22-6-4-3-5-7-22)27(34)32-25-13-12-23(16-29-25)24-17-31-33(2)18-24/h3-13,16-19,26,30H,15H2,1-2H3,(H,29,32,34)/t19-,26-/m1/s1
Definition date:	2019-12-13
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	(2R)-2-{[(2S)-2-(4-cyanophenyl)propyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide

QS4

QS4
Name:	1-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethan-1-one
Formula:	C17 H22 N2 O
SMILES:	C1CC(N(CC1)CC(c2c(C)nc3ccccc23)=O)C
InChi:	InChI=1S/C17H22N2O/c1-12-7-5-6-10-19(12)11-16(20)17-13(2)18-15-9-4-3-8-14(15)17/h3-4,8-9,12,18H,5-7,10-11H2,1-2H3/t12-/m1/s1
Definition date:	2019-12-13
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	1-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethan-1-one

QSD

QSD
Name:	(2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
Formula:	C26 H24 N6 O
SMILES:	Cn1ncc(c1)c2cnc(cc2)NC(=O)C(c3ccccc3)NCCc4ccc(C#N)cc4
InChi:	InChI=1S/C26H24N6O/c1-32-18-23(17-30-32)22-11-12-24(29-16-22)31-26(33)25(21-5-3-2-4-6-21)28-14-13-19-7-9-20(15-27)10-8-19/h2-12,16-18,25,28H,13-14H2,1H3,(H,29,31,33)/t25-/m1/s1
Definition date:	2019-12-16
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	(2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide

JFX

JFX
Name:	4-fluoro-N-(3-methyl-1H-indazol-5-yl)butane-1-sulfonamide
Formula:	C12 H16 F N3 O2 S
SMILES:	Cc2c1c(ccc(c1)NS(CCCCF)(=O)=O)nn2
InChi:	InChI=1S/C12H16FN3O2S/c1-9-11-8-10(4-5-12(11)15-14-9)16-19(17,18)7-3-2-6-13/h4-5,8,16H,2-3,6-7H2,1H3,(H,14,15)
Definition date:	2019-06-12
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	4-fluoro-N-(3-methyl-1H-indazol-5-yl)butane-1-sulfonamide

N5H

N5H
Name:	(2~{E},5~{R},10~{E},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid
Formula:	C30 H48 N2 O7
SMILES:	C[CH](CC=CC=CCCC(=C)C[CH](C)CC(C)=CC(O)=O)CC(=O)C[CH](O)CNC(=O)[CH](C)[CH](C)OC(N)=O
InChi:	InChI=1S/C30H48N2O7/c1-20(14-22(3)15-23(4)17-28(35)36)12-10-8-7-9-11-13-21(2)16-26(33)18-27(34)19-32-29(37)24(5)25(6)39-30(31)38/h7-9,11,17,21-22,24-25,27,34H,1,10,12-16,18-19H2,2-6H3,(H2,31,38)(H,32,37)(H,35,36)/b8-7+,11-9+,23-17+/t21-,22+,24+,25+,27+/m0/s1
Definition date:	2019-11-12
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	(2~{E},5~{R},10~{E},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid

S3O

S3O
Name:	N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide
Formula:	C18 H21 N3 O
SMILES:	C2CNc1cc(NC(=O)C)nc(c1C2)c3cccc(c3C)C
InChi:	InChI=1S/C18H21N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,21,22)
Definition date:	2019-10-25
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide

L7N

L7N
Name:	(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium
Formula:	C11 H15 N3 O7 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][CH]2CONC2=O)c1O
InChi:	InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2-3,9,15H,4-5H2,1H3,(H,14,16)(H2,17,18,19)/p+1/b13-3+/t9-/m1/s1
Definition date:	2019-07-26
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium

NB7

NB7
Name:	N'-[(2-fluorophenyl)sulfonyl]benzohydrazide
Formula:	C13 H11 F N2 O3 S
SMILES:	c1(ccccc1S(NNC(c2ccccc2)=O)(=O)=O)F
InChi:	InChI=1S/C13H11FN2O3S/c14-11-8-4-5-9-12(11)20(18,19)16-15-13(17)10-6-2-1-3-7-10/h1-9,16H,(H,15,17)
Definition date:	2019-05-10
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	N'-[(2-fluorophenyl)sulfonyl]benzohydrazide

JMK

JMK
Name:	2-[4-(1~{H}-indol-3-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
Formula:	C20 H20 N4 S
SMILES:	C1CN(CCN1Cc2c[nH]c3ccccc23)c4sc5ccccc5n4
InChi:	InChI=1S/C20H20N4S/c1-2-6-17-16(5-1)15(13-21-17)14-23-9-11-24(12-10-23)20-22-18-7-3-4-8-19(18)25-20/h1-8,13,21H,9-12,14H2
Definition date:	2019-03-12
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	2-[4-(1~{H}-indol-3-ylmethyl)piperazin-1-yl]-1,3-benzothiazole

JMN

JMN
Name:	(3~{S},4~{S})-4-(3,4-dimethylphenoxy)-1-prop-2-ynyl-piperidin-3-ol
Formula:	C16 H21 N O2
SMILES:	Cc1ccc(O[CH]2CCN(CC#C)C[CH]2O)cc1C
InChi:	InChI=1S/C16H21NO2/c1-4-8-17-9-7-16(15(18)11-17)19-14-6-5-12(2)13(3)10-14/h1,5-6,10,15-16,18H,7-9,11H2,2-3H3/t15-,16-/m0/s1
Definition date:	2019-03-12
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	(3~{S},4~{S})-4-(3,4-dimethylphenoxy)-1-prop-2-ynyl-piperidin-3-ol

NBJ

NBJ
Name:	N'-[(2-fluorophenyl)sulfonyl]-3-iodobenzohydrazide
Formula:	C13 H10 F I N2 O3 S
SMILES:	C(c1cc(I)ccc1)(NNS(c2c(cccc2)F)(=O)=O)=O
InChi:	InChI=1S/C13H10FIN2O3S/c14-11-6-1-2-7-12(11)21(19,20)17-16-13(18)9-4-3-5-10(15)8-9/h1-8,17H,(H,16,18)
Definition date:	2019-05-10
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	N'-[(2-fluorophenyl)sulfonyl]-3-iodobenzohydrazide

JMT

JMT
Name:	3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol
Formula:	C20 H20 N4 O S
SMILES:	Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccccc5n4)c2c1
InChi:	InChI=1S/C20H20N4OS/c25-15-5-6-17-16(11-15)14(12-21-17)13-23-7-9-24(10-8-23)20-22-18-3-1-2-4-19(18)26-20/h1-6,11-12,21,25H,7-10,13H2
Definition date:	2019-03-12
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol

JMW

JMW
Name:	3-[[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol
Formula:	C20 H19 Cl N4 O S
SMILES:	Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccc(Cl)cc5n4)c2c1
InChi:	InChI=1S/C20H19ClN4OS/c21-14-1-4-19-18(9-14)23-20(27-19)25-7-5-24(6-8-25)12-13-11-22-17-3-2-15(26)10-16(13)17/h1-4,9-11,22,26H,5-8,12H2
Definition date:	2019-03-12
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	3-[[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol

JNE

JNE
Name:	6-methyl-~{N}-(phenylmethyl)pyridin-2-amine
Formula:	C13 H14 N2
SMILES:	Cc1cccc(NCc2ccccc2)n1
InChi:	InChI=1S/C13H14N2/c1-11-6-5-9-13(15-11)14-10-12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H,14,15)
Definition date:	2019-03-13
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	6-methyl-~{N}-(phenylmethyl)pyridin-2-amine

JNT

JNT
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate
Formula:	C15 H25 N5 O14 P2
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO)[CH](O)[CH]3O
InChi:	InChI=1S/C15H25N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h4-8,10-12,15,21-26H,1-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t6-,7+,8+,10-,11+,12+,15+/m0/s1
Definition date:	2019-03-13
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate

P1J

P1J
Name:	N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine
Formula:	C8 H9 N3 O5
SMILES:	C(C(O)=O)CNC(C=1NC(=O)NC(C=1)=O)=O
InChi:	InChI=1S/C8H9N3O5/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16)
Definition date:	2019-07-23
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine

O6G

O6G
Name:	N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide
Formula:	C14 H17 N3 O2 S
SMILES:	c2(cc1c(C)c(C#N)nc1cc2)NS(CCCC)(=O)=O
InChi:	InChI=1S/C14H17N3O2S/c1-3-4-7-20(18,19)17-11-5-6-13-12(8-11)10(2)14(9-15)16-13/h5-6,8,16-17H,3-4,7H2,1-2H3
Definition date:	2019-06-12
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide

O6J

O6J
Name:	N-(2-cyano-3-methyl-1H-indol-5-yl)pentane-1-sulfonamide
Formula:	C15 H19 N3 O2 S
SMILES:	c1(cc2c(cc1)nc(c2C)C#N)NS(CCCCC)(=O)=O
InChi:	InChI=1S/C15H19N3O2S/c1-3-4-5-8-21(19,20)18-12-6-7-14-13(9-12)11(2)15(10-16)17-14/h6-7,9,17-18H,3-5,8H2,1-2H3
Definition date:	2019-06-12
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	N-(2-cyano-3-methyl-1H-indol-5-yl)pentane-1-sulfonamide

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