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RJJ

RJJ
Name:	(5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide
Formula:	C16 H25 N3 O
SMILES:	c1cc(ccc1)CNC(C2(CC)CCN(C)CCN2)=O
InChi:	InChI=1S/C16H25N3O/c1-3-16(9-11-19(2)12-10-18-16)15(20)17-13-14-7-5-4-6-8-14/h4-8,18H,3,9-13H2,1-2H3,(H,17,20)/t16-/m1/s1
Definition date:	2020-02-12
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide

RK1

RK1
Name:	(7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide
Formula:	C17 H25 N3 O
SMILES:	C(C1(CC=NCCN1CC)C(=O)NCc2ccccc2)C
InChi:	InChI=1S/C17H25N3O/c1-3-17(10-11-18-12-13-20(17)4-2)16(21)19-14-15-8-6-5-7-9-15/h5-9,11H,3-4,10,12-14H2,1-2H3,(H,19,21)/t17-/m1/s1
Definition date:	2020-02-13
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide

RK7

RK7
Name:	ethyl (2R,3S)-3-(5-bromopyridin-2-yl)-2-fluoro-3-hydroxypropanoate
Formula:	C10 H11 Br F N O3
SMILES:	C(O)(C(C(OCC)=O)F)c1ccc(cn1)Br
InChi:	InChI=1S/C10H11BrFNO3/c1-2-16-10(15)8(12)9(14)7-4-3-6(11)5-13-7/h3-5,8-9,14H,2H2,1H3/t8-,9+/m1/s1
Definition date:	2020-02-13
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	ethyl (2R,3S)-3-(5-bromopyridin-2-yl)-2-fluoro-3-hydroxypropanoate

RKG

RKG
Name:	methyl (4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carboxylate
Formula:	C12 H15 N3 O3
SMILES:	C3C21C(CN(C(OC)=O)C1)CC(O2)c4c3ncn4
InChi:	InChI=1S/C12H15N3O3/c1-17-11(16)15-4-7-2-9-10-8(13-6-14-10)3-12(7,5-15)18-9/h6-7,9H,2-5H2,1H3,(H,13,14)/t7-,9-,12+/m0/s1
Definition date:	2020-02-13
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	methyl (4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carboxylate

RKJ

RKJ
Name:	(4R,4aS,7aS,9S)-6-ethyl-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
Formula:	C14 H21 N3 O2
SMILES:	N1(C3c4onc(C)c4C(C12C(CN(C2)CC)C3)O)C
InChi:	InChI=1S/C14H21N3O2/c1-4-17-6-9-5-10-12-11(8(2)15-19-12)13(18)14(9,7-17)16(10)3/h9-10,13,18H,4-7H2,1-3H3/t9-,10-,13+,14+/m0/s1
Definition date:	2020-02-13
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(4R,4aS,7aS,9S)-6-ethyl-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol

RQP

RQP
Name:	(5R)-5-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-3-(2-methoxyethyl)imidazolidine-2,4-dione
Formula:	C15 H19 F N2 O4
SMILES:	C(C2(Cc1ccc(cc1)F)C(=O)N(CCOC)C(N2)=O)CO
InChi:	InChI=1S/C15H19FN2O4/c1-22-9-7-18-13(20)15(6-8-19,17-14(18)21)10-11-2-4-12(16)5-3-11/h2-5,19H,6-10H2,1H3,(H,17,21)/t15-/m0/s1
Definition date:	2020-02-21
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(5R)-5-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-3-(2-methoxyethyl)imidazolidine-2,4-dione

22D

22D
Name:	4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
Formula:	C14 H12 N6 O3
SMILES:	O=C(O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3
InChi:	InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
Definition date:	2013-08-22
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid

MZN

MZN
Name:	7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one
Formula:	C21 H20 F N3 O3
SMILES:	CCC(=O)N1CC[CH](C1)C2=NC(=O)c3cc(ncc3C2)c4c(O)cccc4F
InChi:	InChI=1S/C21H20FN3O3/c1-2-19(27)25-7-6-12(11-25)16-8-13-10-23-17(9-14(13)21(28)24-16)20-15(22)4-3-5-18(20)26/h3-5,9-10,12,26H,2,6-8,11H2,1H3/t12-/m1/s1
Definition date:	2019-10-30
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one

MZQ

MZQ
Name:	7-[2,4-bis(fluoranyl)phenyl]-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-isoquinolin-1-one
Formula:	C22 H20 F2 N2 O2
SMILES:	CCC(=O)N1CC[CH](C1)C2=NC(=O)c3cc(ccc3C2)c4ccc(F)cc4F
InChi:	InChI=1S/C22H20F2N2O2/c1-2-21(27)26-8-7-15(12-26)20-10-14-4-3-13(9-18(14)22(28)25-20)17-6-5-16(23)11-19(17)24/h3-6,9,11,15H,2,7-8,10,12H2,1H3/t15-/m1/s1
Definition date:	2019-10-30
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	7-[2,4-bis(fluoranyl)phenyl]-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-isoquinolin-1-one

TGH

TGH
Name:	6-{[(S)-carboxy(hydroxy)methyl]amino}-7-hydroxy-L-tryptophan
Formula:	C13 H15 N3 O6
SMILES:	NC(C(=O)O)Cc1cnc2c1ccc(c2O)NC(C(=O)O)O
InChi:	InChI=1S/C13H15N3O6/c14-7(12(19)20)3-5-4-15-9-6(5)1-2-8(10(9)17)16-11(18)13(21)22/h1-2,4,7,11,15-18H,3,14H2,(H,19,20)(H,21,22)/t7-,11-/m0/s1
Definition date:	2020-01-29
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	6-{[(S)-carboxy(hydroxy)methyl]amino}-7-hydroxy-L-tryptophan

TQS

TQS
Name:	(4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
Formula:	C12 H17 N3 O2
SMILES:	N2(C13C(CNC1)CC2c4c(C3O)c(no4)C)C
InChi:	InChI=1S/C12H17N3O2/c1-6-9-10(17-14-6)8-3-7-4-13-5-12(7,11(9)16)15(8)2/h7-8,11,13,16H,3-5H2,1-2H3/t7-,8+,11+,12-/m0/s1
Definition date:	2020-03-30
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol

C1U

C1U
Name:	2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
Formula:	C18 H26 O6
SMILES:	C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
InChi:	InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14-/m0/s1
Definition date:	2019-04-05
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid

C3L

C3L
Name:	2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
Formula:	C18 H26 O6
SMILES:	C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
InChi:	InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14+/m0/s1
Definition date:	2019-04-05
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid

JQE

JQE
Name:	2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid
Formula:	C10 H6 Cl2 O2 S
SMILES:	OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12
InChi:	InChI=1S/C10H6Cl2O2S/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(12)15-8/h1-3H,4H2,(H,13,14)
Definition date:	2019-03-20
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid

G9N

G9N
Name:	(2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide
Formula:	C23 H22 Cl2 N2 O3 S
SMILES:	COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl
InChi:	InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)/t22-/m1/s1
Definition date:	2018-09-07
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	(2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide

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

GN6

GN6
Name:	5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine
Formula:	C12 H8 Cl2 N4
SMILES:	n12nc(nc1cccc2c3cccc(c3Cl)Cl)N
InChi:	InChI=1S/C12H8Cl2N4/c13-8-4-1-3-7(11(8)14)9-5-2-6-10-16-12(15)17-18(9)10/h1-6H,(H2,15,17)
Definition date:	2019-10-25
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine

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

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

KQ8

KQ8
Name:	(2~{R},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
Formula:	C15 H26 N4 O7 S2
SMILES:	C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](CN[S](N)(=O)=O)C2)[CH]1C)C(O)=O)C(O)=O
InChi:	InChI=1S/C15H26N4O7S2/c1-6-11(10(7(2)20)14(21)22)19-12(15(23)24)13(6)27-9-3-8(17-5-9)4-18-28(16,25)26/h6-11,17-20H,3-5H2,1-2H3,(H,21,22)(H,23,24)(H2,16,25,26)/t6-,7-,8+,9+,10-,11+/m1/s1
Definition date:	2019-06-14
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	(2~{R},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid

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

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

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

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

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