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8RU

8RU
Name:	4-ethylbenzene-1,2-diol
Formula:	C8 H10 O2
SMILES:	CCc1ccc(O)c(O)c1
InChi:	InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3
Definition date:	2021-10-28
Last modified:	2022-08-22
Release date:	2022-04-06
Identifier:	4-ethylbenzene-1,2-diol

8SC

8SC
Name:	3'3'-c-(2'F,2'dA-isonucA)MP
Formula:	C20 H23 F N10 O10 P2
SMILES:	Nc1ncnc2n(cnc12)[CH]3CO[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]34)n6cnc7c(N)ncnc67
InChi:	InChI=1S/C20H23FN10O10P2/c21-11-15-10(39-20(11)31-7-29-13-17(23)25-5-27-19(13)31)3-38-42(32,33)40-14-8(1-36-9(14)2-37-43(34,35)41-15)30-6-28-12-16(22)24-4-26-18(12)30/h4-11,14-15,20H,1-3H2,(H,32,33)(H,34,35)(H2,22,24,26)(H2,23,25,27)/t8-,9-,10-,11-,14+,15-,20-/m1/s1
Synonyms:	9-[(1R,6R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-9-yl]purin-6-amine
Definition date:	2021-10-29
Last modified:	2022-08-22
Release date:	2022-06-15
Identifier:	9-[(1~{R},6~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-9-yl]purin-6-amine

AIW

AIW
Name:	phenylmethaneselenol
Formula:	C7 H8 Se
SMILES:	[SeH]Cc1ccccc1
InChi:	InChI=1S/C7H8Se/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Definition date:	2021-11-26
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	phenylmethaneselenol

AJ9

AJ9
Name:	3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one
Formula:	C24 H27 N O3
SMILES:	CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2OC1=O
InChi:	InChI=1S/C24H27NO3/c1-17-18(2)24(26)28-23-14-21(8-9-22(17)23)27-16-20-10-12-25(13-11-20)15-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3
Synonyms:	7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
Definition date:	2021-11-29
Last modified:	2022-08-22
Release date:	2022-04-06
Identifier:	3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one

AJT

AJT
Name:	~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyrrolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide
Formula:	C25 H31 N7 O3
SMILES:	O=C(NC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[CH]5CCCN5
InChi:	InChI=1S/C25H31N7O3/c33-23(20-6-3-9-26-20)29-18-7-12-32(13-8-18)25(35)31-22-21(27-10-11-28-22)24(34)30-19-14-16-4-1-2-5-17(16)15-19/h1-2,4-5,10-11,18-20,26H,3,6-9,12-15H2,(H,29,33)(H,30,34)(H,28,31,35)/t20-/m0/s1
Definition date:	2021-11-30
Last modified:	2022-08-22
Release date:	2022-05-04
Identifier:	~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyrrolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide

JQ6

JQ6
Name:	[(2~{S})-2-acetyloxy-3-[[(2~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3-(octadecanoylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-1-(pentylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propyl] ethanoate
Formula:	C39 H73 N2 O15 P
SMILES:	CCCCCCCCCCCCCCCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC[CH](O[P](O)(=O)OC[CH](COC(C)=O)OC(C)=O)C(=O)NCCCCC
InChi:	InChI=1S/C39H73N2O15P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34(45)41-35-37(47)36(46)32(25-42)55-39(35)52-28-33(38(48)40-24-22-8-6-2)56-57(49,50)53-27-31(54-30(4)44)26-51-29(3)43/h31-33,35-37,39,42,46-47H,5-28H2,1-4H3,(H,40,48)(H,41,45)(H,49,50)/t31-,32-,33-,35-,36+,37-,39+/m0/s1
Definition date:	2022-05-06
Last modified:	2022-08-22
Release date:	2022-07-13
Identifier:	[(2~{S})-2-acetyloxy-3-[[(2~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3-(octadecanoylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-1-(pentylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propyl] ethanoate

JQI

JQI
Name:	[(1R)-1-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid
Formula:	C31 H55 B N8 O6
SMILES:	CC(C)C[CH](NC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc1cccc(CCC(=O)C(C)NC(N)=N)c1)B(O)O
InChi:	InChI=1S/C31H55BN8O6/c1-20(2)17-27(32(45)46)40-30(44)25(12-5-7-16-34)39-29(43)24(11-4-6-15-33)38-28(42)19-23-10-8-9-22(18-23)13-14-26(41)21(3)37-31(35)36/h8-10,18,20-21,24-25,27,45-46H,4-7,11-17,19,33-34H2,1-3H3,(H,38,42)(H,39,43)(H,40,44)(H4,35,36,37)/t21?,24-,25-,27-/m0/s1
Synonyms:	(2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL
Definition date:	2022-05-06
Last modified:	2022-08-22
Release date:	2022-06-22
Identifier:	[(1~{R})-1-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid

JRF

JRF
Name:	1-Hydroxy-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
Formula:	C13 H6 F3 N3 O
SMILES:	Oc1cc(c(C#N)c2nc3ccccc3n12)C(F)(F)F
InChi:	InChI=1S/C13H6F3N3O/c14-13(15,16)8-5-11(20)19-10-4-2-1-3-9(10)18-12(19)7(8)6-17/h1-5,20H
Synonyms:	1-Hydroxy-3-trifluoromethyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
Definition date:	2022-05-09
Last modified:	2022-08-22
Release date:	2022-05-25
Identifier:	1-oxidanyl-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

I1G

I1G
Name:	3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]propanoate
Formula:	C31 H38 Cl2 N7 O4
SMILES:	CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3cnc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5
InChi:	InChI=1S/C31H37Cl2N7O4/c1-21(41)34-17-22-2-5-39(6-3-22)20-23-12-28(24-14-25(32)16-26(33)15-24)37-29(13-23)44-27-18-35-31(36-19-27)40-10-8-38(9-11-40)7-4-30(42)43/h12-16,18-19,22H,2-11,17,20H2,1H3,(H,34,41)(H,42,43)/p+1
Definition date:	2022-02-08
Last modified:	2022-08-22
Release date:	2022-04-20
Identifier:	3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]propanoate

I1X

I1X
Name:	4-methyl-3-nitro-~{N}-[(2~{E},4~{E})-5-[2-[(oxidanylamino)methyl]pyridin-1-yl]penta-2,4-dienyl]benzamide
Formula:	C19 H23 N4 O4
SMILES:	Cc1ccc(cc1[N+]([O-])=O)C(=O)NCCCCC[n+]2ccccc2C=NO
InChi:	InChI=1S/C19H22N4O4/c1-15-8-9-16(13-18(15)23(26)27)19(24)20-10-4-2-5-11-22-12-6-3-7-17(22)14-21-25/h3,6-9,12-14H,2,4-5,10-11H2,1H3,(H,20,24)/p+1
Definition date:	2022-02-08
Last modified:	2022-08-22
Release date:	2022-04-27
Identifier:	~{N}-[5-[2-[(~{E})-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]-4-methyl-3-nitro-benzamide

I2Q

I2Q
Name:	3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
Formula:	C24 H18 F3 N O2
SMILES:	CC1=C(Nc2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
InChi:	InChI=1S/C24H18F3NO2/c1-15-22(28-21-5-3-2-4-20(21)23(15)29)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)30-24(25,26)27/h2-13H,14H2,1H3,(H,28,29)
Synonyms:	3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
Definition date:	2022-02-09
Last modified:	2022-08-22
Release date:	2022-08-10
Identifier:	3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one

I2T

I2T
Name:	(2~{S})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid
Formula:	C14 H22 N3 O11 P
SMILES:	CN1C=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N(CC[CH](N)C(O)=O)C1=O
InChi:	InChI=1S/C14H22N3O11P/c1-16-4-6(12(20)17(14(16)23)3-2-7(15)13(21)22)11-10(19)9(18)8(28-11)5-27-29(24,25)26/h4,7-11,18-19H,2-3,5,15H2,1H3,(H,21,22)(H2,24,25,26)/t7-,8+,9+,10+,11-/m0/s1
Definition date:	2022-02-09
Last modified:	2022-08-22
Release date:	2022-06-15
Identifier:	(2~{S})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid

I2W

I2W
Name:	2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one
Formula:	C14 H16 Cl N5 O S
SMILES:	Clc1cccc(c1)N2CCN(CC2)C(=O)CSc3n[nH]cn3
InChi:	InChI=1S/C14H16ClN5OS/c15-11-2-1-3-12(8-11)19-4-6-20(7-5-19)13(21)9-22-14-16-10-17-18-14/h1-3,8,10H,4-7,9H2,(H,16,17,18)
Definition date:	2022-02-09
Last modified:	2022-08-22
Release date:	2022-05-04
Identifier:	1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1~{H}-1,2,4-triazol-3-ylsulfanyl)ethanone

I2Z

I2Z
Name:	6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione
Formula:	C12 H16 N4 O2
SMILES:	CN[CH]1[CH](N)N(Cc2ccccc2)C(=O)NC1=O
InChi:	InChI=1S/C12H16N4O2/c1-14-9-10(13)16(12(18)15-11(9)17)7-8-5-3-2-4-6-8/h2-6,9-10,14H,7,13H2,1H3,(H,15,17,18)/t9-,10+/m1/s1
Definition date:	2022-02-09
Last modified:	2022-08-22
Release date:	2022-05-04
Identifier:	(5~{R})-6-azanyl-5-(methylamino)-1-(phenylmethyl)-1,3-diazinane-2,4-dione

I3V

I3V
Name:	5-azanyl-6-methyl-1~{H}-pyrimidine-2,4-dione
Formula:	C5 H7 N3 O2
SMILES:	CC1=C(N)C(=O)NC(=O)N1
InChi:	InChI=1S/C5H7N3O2/c1-2-3(6)4(9)8-5(10)7-2/h6H2,1H3,(H2,7,8,9,10)
Definition date:	2022-02-10
Last modified:	2022-08-22
Release date:	2022-03-02
Identifier:	5-azanyl-6-methyl-1~{H}-pyrimidine-2,4-dione

I4H

I4H
Name:	~{N}-ethyl-4-methyl-3-nitro-benzamide
Formula:	C10 H12 N2 O3
SMILES:	CCNC(=O)c1ccc(C)c(c1)[N+]([O-])=O
InChi:	InChI=1S/C10H12N2O3/c1-3-11-10(13)8-5-4-7(2)9(6-8)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)
Definition date:	2022-02-10
Last modified:	2022-08-22
Release date:	2022-04-27
Identifier:	~{N}-ethyl-4-methyl-3-nitro-benzamide

I4L

I4L
Name:	(2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
Formula:	C24 H22 N2 O12 S
SMILES:	OC(=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O
InChi:	InChI=1S/C24H22N2O12S/c27-16(10-24(36,23(34)35)11-17(28)29)25-5-7-26(8-6-25)39(37,38)15-9-14-18(22(33)21(15)32)20(31)13-4-2-1-3-12(13)19(14)30/h1-4,9,32-33,36H,5-8,10-11H2,(H,28,29)(H,34,35)/t24-/m0/s1
Definition date:	2022-02-10
Last modified:	2022-08-22
Release date:	2022-04-06
Identifier:	(2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid

I4S

I4S
Name:	3,6-dimethyl-2~{H}-1,2,4-triazin-5-one
Formula:	C5 H7 N3 O
SMILES:	CC1=NC(=O)C(=NN1)C
InChi:	InChI=1S/C5H7N3O/c1-3-5(9)6-4(2)8-7-3/h1-2H3,(H,6,8,9)
Definition date:	2022-02-11
Last modified:	2022-08-22
Release date:	2022-03-02
Identifier:	3,6-dimethyl-2~{H}-1,2,4-triazin-5-one

I5B

I5B
Name:	(5-methoxy-6-pyridin-4-yl-1~{H}-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone
Formula:	C19 H21 N5 O2
SMILES:	COc1cc2c([nH]nc2C(=O)N3CCN(C)CC3)cc1c4ccncc4
InChi:	InChI=1S/C19H21N5O2/c1-23-7-9-24(10-8-23)19(25)18-15-12-17(26-2)14(11-16(15)21-22-18)13-3-5-20-6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,21,22)
Definition date:	2022-02-11
Last modified:	2022-08-22
Release date:	2022-03-23
Identifier:	(5-methoxy-6-pyridin-4-yl-1~{H}-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone

I5N

I5N
Name:	5-cyclopropyl-6-(2,6-dimethylpyridin-4-yl)-~{N}-[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]-1~{H}-indazol-3-amine
Formula:	C22 H26 F N5
SMILES:	Cc1cc(cc(C)n1)c2cc3[nH]nc(N[CH]4CCNC[CH]4F)c3cc2C5CC5
InChi:	InChI=1S/C22H26FN5/c1-12-7-15(8-13(2)25-12)17-10-21-18(9-16(17)14-3-4-14)22(28-27-21)26-20-5-6-24-11-19(20)23/h7-10,14,19-20,24H,3-6,11H2,1-2H3,(H2,26,27,28)/t19-,20-/m1/s1
Definition date:	2022-02-11
Last modified:	2022-08-22
Release date:	2022-03-23
Identifier:	5-cyclopropyl-6-(2,6-dimethylpyridin-4-yl)-~{N}-[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]-1~{H}-indazol-3-amine

I5Z

I5Z
Name:	6-cyclopropyl-1H-pyrimidine-2,4-dione
Formula:	C7 H8 N2 O2
SMILES:	O=C1NC(=O)C=C(N1)C2CC2
InChi:	InChI=1S/C7H8N2O2/c10-6-3-5(4-1-2-4)8-7(11)9-6/h3-4H,1-2H2,(H2,8,9,10,11)
Definition date:	2022-02-12
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	6-cyclopropyl-1~{H}-pyrimidine-2,4-dione

I62

I62
Name:	~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide
Formula:	C15 H22 N3 O3
SMILES:	CCN(CC)C=CCNC(=O)c1ccc(C)c(c1)[N+](O)=O
InChi:	InChI=1S/C15H21N3O3/c1-4-17(5-2)10-6-9-16-15(19)13-8-7-12(3)14(11-13)18(20)21/h6-8,10-11H,4-5,9H2,1-3H3,(H-,16,19,20,21)/p+1/b10-6+
Definition date:	2022-02-12
Last modified:	2022-08-22
Release date:	2022-04-27
Identifier:	[5-[[(~{E})-3-(diethylamino)prop-2-enyl]carbamoyl]-2-methyl-phenyl]-oxidanyl-oxidanylidene-azanium

I6A

I6A
Name:	5-methoxy-6-pyridin-4-yl-1~{H}-indole
Formula:	C14 H12 N2 O
SMILES:	COc1cc2cc[nH]c2cc1c3ccncc3
InChi:	InChI=1S/C14H12N2O/c1-17-14-8-11-4-7-16-13(11)9-12(14)10-2-5-15-6-3-10/h2-9,16H,1H3
Definition date:	2022-02-12
Last modified:	2022-08-22
Release date:	2022-03-23
Identifier:	5-methoxy-6-pyridin-4-yl-1~{H}-indole

I6R

I6R
Name:	6-ethyl-1H-pyrimidine-2,4-dione
Formula:	C6 H8 N2 O2
SMILES:	CCC1=CC(=O)NC(=O)N1
InChi:	InChI=1S/C6H8N2O2/c1-2-4-3-5(9)8-6(10)7-4/h3H,2H2,1H3,(H2,7,8,9,10)
Definition date:	2022-02-15
Last modified:	2022-08-22
Release date:	2022-02-23
Identifier:	6-ethyl-1~{H}-pyrimidine-2,4-dione

I78

I78
Name:	(2~{R})-2-(carboxycarbonylamino)propanoic acid
Formula:	C5 H7 N O5
SMILES:	C[CH](NC(=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C5H7NO5/c1-2(4(8)9)6-3(7)5(10)11/h2H,1H3,(H,6,7)(H,8,9)(H,10,11)/t2-/m1/s1
Synonyms:	N-oxalyl-D-alanine
Definition date:	2022-02-16
Last modified:	2022-08-22
Release date:	2022-04-27
Identifier:	(2~{R})-2-(carboxycarbonylamino)propanoic acid

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