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UEB

UEB
Name:	(S)-1-(2-(amino(phenyl)methyl)benzyl)-2-thioxo-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
Formula:	C20 H18 N4 O S
SMILES:	N[CH](c1ccccc1)c2ccccc2CN3C(=S)NC(=O)c4[nH]ccc34
InChi:	InChI=1S/C20H18N4OS/c21-17(13-6-2-1-3-7-13)15-9-5-4-8-14(15)12-24-16-10-11-22-18(16)19(25)23-20(24)26/h1-11,17,22H,12,21H2,(H,23,25,26)/t17-/m1/s1
Synonyms:	1-[[2-[(~{R})-azanyl(phenyl)methyl]phenyl]methyl]-2-sulfanylidene-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
Definition date:	2021-02-11
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	1-[[2-[(~{R})-azanyl(phenyl)methyl]phenyl]methyl]-2-sulfanylidene-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one

SQ2

SQ2
Name:	2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one
Formula:	C14 H18 N4 O
SMILES:	CC1CCN(CC1)C(=O)Cn2nnc3ccccc23
InChi:	InChI=1S/C14H18N4O/c1-11-6-8-17(9-7-11)14(19)10-18-13-5-3-2-4-12(13)15-16-18/h2-5,11H,6-10H2,1H3
Synonyms:	2-(benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
Definition date:	2020-11-27
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	2-(benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone

SQ5

SQ5
Name:	(5S)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione
Formula:	C15 H18 F N3 O2
SMILES:	Fc1cncc(c1)N2C(=O)N[CH](CC3CCCCC3)C2=O
InChi:	InChI=1S/C15H18FN3O2/c16-11-7-12(9-17-8-11)19-14(20)13(18-15(19)21)6-10-4-2-1-3-5-10/h7-10,13H,1-6H2,(H,18,21)/t13-/m0/s1
Synonyms:	(5~{S})-5-(cyclohexylmethyl)-3-(5-fluoranylpyridin-3-yl)imidazolidine-2,4-dione
Definition date:	2020-11-27
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	(5~{S})-5-(cyclohexylmethyl)-3-(5-fluoranylpyridin-3-yl)imidazolidine-2,4-dione

SYH

SYH
Name:	2-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one
Formula:	C14 H16 N4 O
SMILES:	C=C1CCN(CC1)C(=O)Cn2nnc3ccccc23
InChi:	InChI=1S/C14H16N4O/c1-11-6-8-17(9-7-11)14(19)10-18-13-5-3-2-4-12(13)15-16-18/h2-5H,1,6-10H2
Synonyms:	2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylidenepiperidin-1-yl)ethan-1-one
Definition date:	2020-12-07
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	2-(benzotriazol-1-yl)-1-(4-methylidenepiperidin-1-yl)ethanone

CT6

CT6
Name:	(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE
Formula:	C18 H14 Br N5
SMILES:	Brc4cccc(c1nc3[n+](c(c1)NCc2ccncc2)ncc3)c4
InChi:	InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1
Definition date:	2005-11-08
Last modified:	2022-02-18
Identifier:	5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-pyrazolo[1,5-a]pyrimidin-8-ium

V18

V18
Name:	2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione
Formula:	C19 H19 N3 O2
SMILES:	O=C1N[C]2(C[CH](C2)C3CCC3)C(=O)N1c4cncc5ccccc45
InChi:	InChI=1S/C19H19N3O2/c23-17-19(8-14(9-19)12-5-3-6-12)21-18(24)22(17)16-11-20-10-13-4-1-2-7-15(13)16/h1-2,4,7,10-12,14H,3,5-6,8-9H2,(H,21,24)/t14-,19-
Definition date:	2021-04-06
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione

V1B

V1B
Name:	7-isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
Formula:	C21 H17 N3 O2
SMILES:	O=C1N[C]2(C[CH](C2)c3ccccc3)C(=O)N1c4cncc5ccccc45
InChi:	InChI=1S/C21H17N3O2/c25-19-21(10-16(11-21)14-6-2-1-3-7-14)23-20(26)24(19)18-13-22-12-15-8-4-5-9-17(15)18/h1-9,12-13,16H,10-11H2,(H,23,26)/t16-,21+
Definition date:	2021-04-06
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	7-isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione

04Y

04Y
Name:	N-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carboxamide
Formula:	C20 H23 N3 O
SMILES:	O=C(NC1CC1)C1CCN(CC1)c1cnccc1c1ccccc1
InChi:	InChI=1S/C20H23N3O/c24-20(22-17-6-7-17)16-9-12-23(13-10-16)19-14-21-11-8-18(19)15-4-2-1-3-5-15/h1-5,8,11,14,16-17H,6-7,9-10,12-13H2,(H,22,24)
Definition date:	2021-06-01
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	N-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carboxamide

05D

05D
Name:	N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide
Formula:	C17 H23 N5 O
SMILES:	CN(C)C(=O)C1CCN(CC1)c1cnccc1n1cc(C)cn1
InChi:	InChI=1S/C17H23N5O/c1-13-10-19-22(12-13)15-4-7-18-11-16(15)21-8-5-14(6-9-21)17(23)20(2)3/h4,7,10-12,14H,5-6,8-9H2,1-3H3
Definition date:	2021-06-01
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide

T0W

T0W
Name:	2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide
Formula:	C15 H16 N4 O2
SMILES:	CCN(Cc1cocc1)C(=O)Cn2nnc3ccccc23
InChi:	InChI=1S/C15H16N4O2/c1-2-18(9-12-7-8-21-11-12)15(20)10-19-14-6-4-3-5-13(14)16-17-19/h3-8,11H,2,9-10H2,1H3
Synonyms:	2-(1H-1,2,3-benzotriazol-1-yl)-N-ethyl-N-[(furan-3-yl)methyl]acetamide
Definition date:	2020-12-09
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide

EIV

EIV
Name:	1-methyl-5-nitro-1H-imidazole
Formula:	C4 H5 N3 O2
SMILES:	[O-][N+](=O)c1cncn1C
InChi:	InChI=1S/C4H5N3O2/c1-6-3-5-2-4(6)7(8)9/h2-3H,1H3
Definition date:	2021-12-07
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	1-methyl-5-nitro-1H-imidazole

XRF

XRF
Name:	1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
Formula:	C10 H17 N2 O14 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(CC1O)N1C=C(C)C(=O)NC1=O
InChi:	InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m1/s1
Definition date:	2021-03-09
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione

XU7

XU7
Name:	(2S)-2-amino-4-boronobutanoic acid
Formula:	C4 H10 B N O4
SMILES:	B(O)(CCC(C(O)=O)N)O
InChi:	InChI=1S/C4H10BNO4/c6-3(4(7)8)1-2-5(9)10/h3,9-10H,1-2,6H2,(H,7,8)/t3-/m0/s1
Definition date:	2021-01-13
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	(2S)-2-amino-4-boronobutanoic acid

XUJ

XUJ
Name:	(2R)-2-amino-4-boronobutanoic acid
Formula:	C4 H10 B N O4
SMILES:	B(O)(CCC(C(O)=O)N)O
InChi:	InChI=1S/C4H10BNO4/c6-3(4(7)8)1-2-5(9)10/h3,9-10H,1-2,6H2,(H,7,8)/t3-/m1/s1
Definition date:	2021-01-13
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	(2R)-2-amino-4-boronobutanoic acid

YAV

YAV
Name:	2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid
Formula:	C46 H40 N2 O10
SMILES:	Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCOCCOCCNC(=O)c4cccc(c4)C#Cc5oc6ccc(C)cc6c5CC(O)=O)c(CC(O)=O)c2c1
InChi:	InChI=1S/C46H40N2O10/c1-29-9-13-39-35(23-29)37(27-43(49)50)41(57-39)15-11-31-5-3-7-33(25-31)45(53)47-17-19-55-21-22-56-20-18-48-46(54)34-8-4-6-32(26-34)12-16-42-38(28-44(51)52)36-24-30(2)10-14-40(36)58-42/h3-10,13-14,23-26H,17-22,27-28H2,1-2H3,(H,47,53)(H,48,54)(H,49,50)(H,51,52)
Definition date:	2021-02-15
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid

YFA

YFA
Name:	(2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4H)-yl}-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
Formula:	C31 H28 F N5 O2 S
SMILES:	C(C(N4C(c3c(c(c2ccc(C1CCN(C)CC1)cc2)ccc3N=C4)F)=O)c5ccccc5)(Nc6nccs6)=O
InChi:	InChI=1S/C31H28FN5O2S/c1-36-16-13-21(14-17-36)20-7-9-22(10-8-20)24-11-12-25-26(27(24)32)30(39)37(19-34-25)28(23-5-3-2-4-6-23)29(38)35-31-33-15-18-40-31/h2-12,15,18-19,21,28H,13-14,16-17H2,1H3,(H,33,35,38)/t28-/m1/s1
Definition date:	2021-02-24
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	(2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4H)-yl}-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

4VH

4VH
Name:	N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxidanylidene-2-(2-phenoxyethanoylamino)propyl]-1,2,3-triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-benzamide
Formula:	C30 H38 N6 O10 S
SMILES:	OCCNC(=O)[CH](Cc1cn(CCNC(=O)c2ccc(S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2)nn1)NC(=O)COc4ccccc4
InChi:	InChI=1S/C30H38N6O10S/c37-13-11-32-29(44)22(33-24(39)17-45-20-4-2-1-3-5-20)14-19-15-36(35-34-19)12-10-31-28(43)18-6-8-21(9-7-18)47-30-27(42)26(41)25(40)23(16-38)46-30/h1-9,15,22-23,25-27,30,37-38,40-42H,10-14,16-17H2,(H,31,43)(H,32,44)(H,33,39)/t22-,23+,25-,26-,27+,30-/m0/s1
Definition date:	2021-08-06
Last modified:	2022-02-15
Release date:	2022-02-16
Identifier:	~{N}-[2-[4-[(2~{S})-3-(2-hydroxyethylamino)-3-oxidanylidene-2-(2-phenoxyethanoylamino)propyl]-1,2,3-triazol-1-yl]ethyl]-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-benzamide

4ON

4ON
Name:	5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol
Formula:	C18 H29 F O2
SMILES:	CCCC[CH](F)CCCC[CH](C)Cc1cc(O)cc(O)c1
InChi:	InChI=1S/C18H29FO2/c1-3-4-8-16(19)9-6-5-7-14(2)10-15-11-17(20)13-18(21)12-15/h11-14,16,20-21H,3-10H2,1-2H3/t14-,16+/m0/s1
Definition date:	2021-08-03
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	5-[(2~{S},7~{R})-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol

4PJ

4PJ
Name:	2-[(5S,10S)-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-undecan-5-yl]-5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol
Formula:	C36 H57 F O4
SMILES:	CCCC[CH](F)CCCC[CH](C)Cc1cc(O)c([CH](CCCC)CCCC[CH](C)Cc2cc(O)cc(O)c2)c(O)c1
InChi:	InChI=1S/C36H57FO4/c1-5-7-15-30(16-11-9-13-26(3)19-28-21-32(38)25-33(39)22-28)36-34(40)23-29(24-35(36)41)20-27(4)14-10-12-18-31(37)17-8-6-2/h21-27,30-31,38-41H,5-20H2,1-4H3/t26-,27-,30-,31+/m0/s1
Definition date:	2021-08-03
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	2-[(5~{S},10~{S})-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-undecan-5-yl]-5-[(2~{S},7~{R})-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol

I0N

I0N
Name:	methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
Formula:	C24 H26 Cl N O4
SMILES:	COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
InChi:	InChI=1S/C24H26ClNO4/c1-30-23(29)21(27)15-22(28)24(16-18-7-9-20(25)10-8-18)11-13-26(14-12-24)17-19-5-3-2-4-6-19/h2-10,15,27H,11-14,16-17H2,1H3/b21-15-
Definition date:	2021-12-28
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	methyl (~{Z})-4-[4-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate

I27

I27
Name:	methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
Formula:	C24 H25 Cl2 N O4
SMILES:	COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(Cl)c2)Cc3ccc(Cl)cc3
InChi:	InChI=1S/C24H25Cl2NO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-19(25)8-6-17)9-11-27(12-10-24)16-18-3-2-4-20(26)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-
Definition date:	2021-06-01
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	methyl (~{Z})-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate

IA3

IA3
Name:	methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-fluorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
Formula:	C24 H25 Cl F N O4
SMILES:	COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(Cl)cc3
InChi:	InChI=1S/C24H25ClFNO4/c1-31-23(30)21(28)14-22(29)24(15-17-6-8-19(25)9-7-17)10-12-27(13-11-24)16-18-4-2-3-5-20(18)26/h2-9,14,28H,10-13,15-16H2,1H3/b21-14-
Definition date:	2021-06-01
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	methyl (~{Z})-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate

IA5

IA5
Name:	methyl (Z)-4-(1-(3-bromobenzyl)-4-(4-chlorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
Formula:	C24 H25 Br Cl N O4
SMILES:	COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(Br)c2)Cc3ccc(Cl)cc3
InChi:	InChI=1S/C24H25BrClNO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-20(26)8-6-17)9-11-27(12-10-24)16-18-3-2-4-19(25)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-
Definition date:	2021-06-01
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	methyl (~{Z})-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate

1I6

1I6
Name:	methyl (Z)-4-(4-(4-chlorobenzyl)-1-(3-methoxybenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
Formula:	C25 H28 Cl N O5
SMILES:	COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(OC)c2)Cc3ccc(Cl)cc3
InChi:	InChI=1S/C25H28ClNO5/c1-31-21-5-3-4-19(14-21)17-27-12-10-25(11-13-27,16-18-6-8-20(26)9-7-18)23(29)15-22(28)24(30)32-2/h3-9,14-15,28H,10-13,16-17H2,1-2H3/b22-15-
Definition date:	2021-06-01
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	methyl (~{Z})-4-[4-[(4-chlorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate

J2C

J2C
Name:	8-(2-chloroacetyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
Formula:	C14 H17 Cl N2 O3 S
SMILES:	ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3occc3
InChi:	InChI=1S/C14H17ClN2O3S/c15-8-12(18)16-5-3-14(4-6-16)17(13(19)10-21-14)9-11-2-1-7-20-11/h1-2,7H,3-6,8-10H2
Definition date:	2021-03-24
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	8-(2-chloranylethanoyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

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