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LXM

LXM
Name:	[(3~{S},3~{a}~{S},8~{b}~{S})-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-phenyl-methanone
Formula:	C18 H17 N O3
SMILES:	OC[CH]1CN([CH]2[CH]1Oc3ccccc23)C(=O)c4ccccc4
InChi:	InChI=1S/C18H17NO3/c20-11-13-10-19(18(21)12-6-2-1-3-7-12)16-14-8-4-5-9-15(14)22-17(13)16/h1-9,13,16-17,20H,10-11H2/t13-,16-,17-/m0/s1
Definition date:	2019-03-15
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	[(3~{S},3~{a}~{S},8~{b}~{S})-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-phenyl-methanone

LXS

LXS
Name:	3-ethyl-1-[(1~{R},8~{S},9~{S},10~{S})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-9-yl]imidazolidine-2,4-dione
Formula:	C15 H16 N2 O4
SMILES:	CCN1C(=O)CN([CH]2[CH](O)[CH]3O[CH]2c4ccccc34)C1=O
InChi:	InChI=1S/C15H16N2O4/c1-2-16-10(18)7-17(15(16)20)11-12(19)14-9-6-4-3-5-8(9)13(11)21-14/h3-6,11-14,19H,2,7H2,1H3/t11-,12-,13-,14+/m0/s1
Definition date:	2019-03-15
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	3-ethyl-1-[(1~{R},8~{S},9~{S},10~{S})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-9-yl]imidazolidine-2,4-dione

LZV

LZV
Name:	ethyl (6~{R})-3-oxidanylidenespiro[1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-7,1'-cyclopentane]-6-carboxylate
Formula:	C13 H20 N2 O3
SMILES:	CCOC(=O)[CH]1CN2N(CCC2=O)C13CCCC3
InChi:	InChI=1S/C13H20N2O3/c1-2-18-12(17)10-9-14-11(16)5-8-15(14)13(10)6-3-4-7-13/h10H,2-9H2,1H3/t10-/m0/s1
Definition date:	2019-03-15
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	ethyl (6~{R})-3-oxidanylidenespiro[1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-7,1'-cyclopentane]-6-carboxylate

M0D

M0D
Name:	2-[(2R,5R,6S)-5-hydroxy-1,2,4,5,6,7-hexahydro-3H-2,6-methanoazocino[5,4-b]indol-3-yl]acetamide
Formula:	C16 H19 N3 O2
SMILES:	N4(C1CC(c3c(C1)c2c(cccc2)n3)C(C4)O)CC(N)=O
InChi:	InChI=1S/C16H19N3O2/c17-15(21)8-19-7-14(20)12-6-9(19)5-11-10-3-1-2-4-13(10)18-16(11)12/h1-4,9,12,14,18,20H,5-8H2,(H2,17,21)/t9-,12+,14-/m0/s1
Definition date:	2019-03-15
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	2-[(2R,5R,6S)-5-hydroxy-1,2,4,5,6,7-hexahydro-3H-2,6-methanoazocino[5,4-b]indol-3-yl]acetamide

M16

M16
Name:	7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine
Formula:	C18 H19 N3
SMILES:	NCCc1ccc(cc1)c2ccc3c(C)cc(N)nc3c2
InChi:	InChI=1S/C18H19N3/c1-12-10-18(20)21-17-11-15(6-7-16(12)17)14-4-2-13(3-5-14)8-9-19/h2-7,10-11H,8-9,19H2,1H3,(H2,20,21)
Definition date:	2019-07-03
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine

NJW

NJW
Name:	5-[(2~{S},3~{R})-3-[(~{R})-azanyl(phenyl)methyl]-2-(4-nitrophenyl)-4,5-bis(oxidanylidene)pyrrolidin-1-yl]-2-oxidanyl-benzoic acid
Formula:	C24 H17 N3 O7
SMILES:	NC(c1ccccc1)=C2[CH](N(c3ccc(O)c(c3)C(O)=O)C(=O)C2=O)c4ccc(cc4)[N+]([O-])=O
InChi:	InChI=1S/C24H17N3O7/c25-20(13-4-2-1-3-5-13)19-21(14-6-8-15(9-7-14)27(33)34)26(23(30)22(19)29)16-10-11-18(28)17(12-16)24(31)32/h1-12,21,28H,25H2,(H,31,32)/b20-19-/t21-/m1/s1
Definition date:	2019-12-02
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	5-[(2~{R},3~{Z})-3-[azanyl(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-bis(oxidanylidene)pyrrolidin-1-yl]-2-oxidanyl-benzoic acid

OKN

OKN
Name:	5'-methyl-2'-deoxycytidine-5'-phosphorothioate
Formula:	C10 H16 N3 O6 P S
SMILES:	CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(S)=O)O2)C(=O)N=C1N
InChi:	InChI=1S/C10H16N3O6PS/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(19-8)4-18-20(16,17)21/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,21)/t6-,7+,8+/m0/s1
Definition date:	2020-03-19
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphinic acid

OKQ

OKQ
Name:	2'-O-methylcytidine-5'-phosphorothioate
Formula:	C10 H16 N3 O7 P S
SMILES:	CO[CH]1[CH](O)[CH](CO[P](O)(S)=O)O[CH]1N2C=CC(=NC2=O)N
InChi:	InChI=1S/C10H16N3O7PS/c1-18-8-7(14)5(4-19-21(16,17)22)20-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,22)/t5-,7-,8-,9-/m1/s1
Definition date:	2020-03-19
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphinic acid

OKT

OKT
Name:	2'-O-methyluridine-5'-phosphorothioate
Formula:	C10 H15 N2 O8 P S
SMILES:	CO[CH]1[CH](O)[CH](CO[P](O)(S)=O)O[CH]1N2C=CC(=O)NC2=O
InChi:	InChI=1S/C10H15N2O8PS/c1-18-8-7(14)5(4-19-21(16,17)22)20-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,22)/t5-,7-,8-,9-/m1/s1
Definition date:	2020-03-19
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphinic acid

TKJ

TKJ
Name:	4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione
Formula:	C29 H30 F N O6 S2
SMILES:	C5(C(=O)N4CC(S(c1ccc(F)cc1)(=O)=O)(c3ccc(OCc2ccccc2)cc3)CC4)CCS(CC5)(=O)=O
InChi:	InChI=1S/C29H30FNO6S2/c30-25-8-12-27(13-9-25)39(35,36)29(16-17-31(21-29)28(32)23-14-18-38(33,34)19-15-23)24-6-10-26(11-7-24)37-20-22-4-2-1-3-5-22/h1-13,23H,14-21H2/t29-/m0/s1
Definition date:	2020-03-24
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione

P8G

P8G
Name:	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol
Formula:	C25 H40 N6 O16
SMILES:	CO[CH]1O[CH](CO)[CH](O)[CH](OCc2cn(nn2)[CH]3O[CH](CO)[CH](O)[CH](OCc4cn(nn4)[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH]3O)[CH]1O
InChi:	InChI=1S/C25H40N6O16/c1-42-25-20(41)22(16(37)13(6-34)47-25)44-8-10-3-31(29-27-10)24-19(40)21(15(36)12(5-33)46-24)43-7-9-2-30(28-26-9)23-18(39)17(38)14(35)11(4-32)45-23/h2-3,11-25,32-41H,4-8H2,1H3/t11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24-,25-/m1/s1
Definition date:	2019-08-06
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol

P8J

P8J
Name:	methyl 3-O-[(1-beta-D-galactopyranosyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranoside
Formula:	C16 H27 N3 O11
SMILES:	c2c(COC1C(C(OC)OC(CO)C1O)O)nnn2C3C(C(C(C(CO)O3)O)O)O
InChi:	InChI=1S/C16H27N3O11/c1-27-16-13(26)14(10(23)8(4-21)30-16)28-5-6-2-19(18-17-6)15-12(25)11(24)9(22)7(3-20)29-15/h2,7-16,20-26H,3-5H2,1H3/t7-,8-,9+,10+,11+,12-,13-,14+,15-,16-/m1/s1
Definition date:	2019-08-06
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	methyl 3-O-[(1-beta-D-galactopyranosyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranoside

O81

O81
Name:	(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
Formula:	C6 H19 O27 P7
SMILES:	OP(OP(OC1C(C(C(C(OP(O)(O)=O)C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)(O)=O)(O)=O
InChi:	InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m1/s1
Definition date:	2019-06-18
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate

T9A

T9A
Name:	(5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
Formula:	C23 H21 Br N2 O2 S
SMILES:	c1c(C)cc(C)cc1C3c4cc(C)ccc4NC(CN3C(=O)c2ccc(s2)Br)=O
InChi:	InChI=1S/C23H21BrN2O2S/c1-13-4-5-18-17(11-13)22(16-9-14(2)8-15(3)10-16)26(12-21(27)25-18)23(28)19-6-7-20(24)29-19/h4-11,22H,12H2,1-3H3,(H,25,27)/t22-/m1/s1
Definition date:	2020-03-17
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	(5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

E5L

E5L
Name:	2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide
Formula:	C23 H39 N O4
SMILES:	CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChi:	InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25)
Definition date:	2019-10-18
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	2,2-dimethyl-~{N}-(2,4,6-trimethoxyphenyl)dodecanamide

LRW

LRW
Name:	(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
Formula:	C10 H7 F3 O2
SMILES:	OC(=O)C=Cc1cccc(c1)C(F)(F)F
InChi:	InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
Definition date:	2019-09-03
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid

LT8

LT8
Name:	2-pyrazol-1-ylbenzoic acid
Formula:	C10 H8 N2 O2
SMILES:	OC(=O)c1ccccc1n2cccn2
InChi:	InChI=1S/C10H8N2O2/c13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,(H,13,14)
Definition date:	2019-09-03
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	2-pyrazol-1-ylbenzoic acid

KE2

KE2
Name:	(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione
Formula:	C19 H20 N2 O4
SMILES:	Cc1cc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)ccc1O
InChi:	InChI=1S/C19H20N2O4/c1-11-8-13(4-7-17(11)23)10-16-19(25)20-15(18(24)21-16)9-12-2-5-14(22)6-3-12/h2-8,15-16,22-23H,9-10H2,1H3,(H,20,25)(H,21,24)/t15-,16-/m0/s1
Definition date:	2019-05-15
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione

KE5

KE5
Name:	(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(2-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione
Formula:	C19 H20 N2 O4
SMILES:	Cc1cc(O)ccc1C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O
InChi:	InChI=1S/C19H20N2O4/c1-11-8-15(23)7-4-13(11)10-17-19(25)20-16(18(24)21-17)9-12-2-5-14(22)6-3-12/h2-8,16-17,22-23H,9-10H2,1H3,(H,20,25)(H,21,24)/t16-,17-/m0/s1
Definition date:	2019-05-15
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(2-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione

KEB

KEB
Name:	(3~{S},6~{S})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Formula:	C20 H22 N2 O4
SMILES:	Cc1cc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc(C)c1O
InChi:	InChI=1S/C20H22N2O4/c1-11-7-14(8-12(2)18(11)24)10-17-20(26)21-16(19(25)22-17)9-13-3-5-15(23)6-4-13/h3-8,16-17,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t16-,17-/m0/s1
Definition date:	2019-05-15
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(3~{S},6~{S})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

KEH

KEH
Name:	(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-iodanyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione
Formula:	C18 H17 I N2 O4
SMILES:	Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(I)c3)NC2=O)cc1
InChi:	InChI=1S/C18H17IN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1
Definition date:	2019-05-15
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-iodanyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione

KEQ

KEQ
Name:	(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
Formula:	C19 H20 N2 O4
SMILES:	COc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1
InChi:	InChI=1S/C19H20N2O4/c1-25-15-8-4-13(5-9-15)11-17-19(24)20-16(18(23)21-17)10-12-2-6-14(22)7-3-12/h2-9,16-17,22H,10-11H2,1H3,(H,20,24)(H,21,23)/t16-,17-/m0/s1
Definition date:	2019-05-15
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione

KEW

KEW
Name:	(3~{S},6~{S})-3-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Formula:	C18 H17 Cl N2 O4
SMILES:	Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(Cl)c3)NC2=O)cc1
InChi:	InChI=1S/C18H17ClN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1
Definition date:	2019-05-15
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(3~{S},6~{S})-3-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

KEZ

KEZ
Name:	3-acetylene dicyclotyrosine
Formula:	C20 H18 N2 O4
SMILES:	Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(c3)C#C)NC2=O)cc1
InChi:	InChI=1S/C20H18N2O4/c1-2-14-9-13(5-8-18(14)24)11-17-20(26)21-16(19(25)22-17)10-12-3-6-15(23)7-4-12/h1,3-9,16-17,23-24H,10-11H2,(H,21,26)(H,22,25)/t16-,17-/m0/s1
Definition date:	2019-05-15
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(3~{S},6~{S})-3-[(3-ethynyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

QP4

QP4
Name:	4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine
Formula:	C26 H23 F N4 O
SMILES:	c5(CCCOC)nc(c3c2CC(c1ccccc1)=Nc2ncc3)c(c4ccc(cc4)F)n5
InChi:	InChI=1S/C26H23FN4O/c1-32-15-5-8-23-30-24(18-9-11-19(27)12-10-18)25(31-23)20-13-14-28-26-21(20)16-22(29-26)17-6-3-2-4-7-17/h2-4,6-7,9-14H,5,8,15-16H2,1H3,(H,30,31)
Definition date:	2019-12-05
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine

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