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D03

D03
Name:	(S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide
Formula:	C33 H36 N4 O5
SMILES:	O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4
InChi:	InChI=1S/C33H36N4O5/c38-29(17-16-23-10-4-1-5-11-23)36-28(20-24-12-6-2-7-13-24)32(41)37-27(21-26-18-19-34-31(26)40)30(39)33(42)35-22-25-14-8-3-9-15-25/h1-17,26-28,30,39H,18-22H2,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/b17-16+/t26-,27-,28-,30-/m0/s1
Definition date:	2017-02-06
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(2~{S},3~{S})-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)-3-[[(2~{S})-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide

N7N

N7N
Name:	(3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
Formula:	C25 H30 N4 O6
SMILES:	OC[CH](CC(O)=O)NC(=O)[CH]1CC[CH]2CCCC[CH](NC(=O)c3nccc4ccccc34)C(=O)N12
InChi:	InChI=1S/C25H30N4O6/c30-14-16(13-21(31)32)27-23(33)20-10-9-17-6-2-4-8-19(25(35)29(17)20)28-24(34)22-18-7-3-1-5-15(18)11-12-26-22/h1,3,5,7,11-12,16-17,19-20,30H,2,4,6,8-10,13-14H2,(H,27,33)(H,28,34)(H,31,32)/t16-,17-,19-,20-/m0/s1
Definition date:	2017-01-09
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid

DQV

DQV
Name:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Formula:	C22 H28 N6 O14 P2
SMILES:	O=P(O)(OP(O)(=O)OCC3OC(n1cnc2c1ncnc2N)C(C3O)O)OCC5C(O)C(C(c4cccc(c4)C(=O)N)O5)O
InChi:	InChI=1S/C22H28N6O14P2/c23-19-13-21(26-7-25-19)28(8-27-13)22-17(32)15(30)12(41-22)6-39-44(36,37)42-43(34,35)38-5-11-14(29)16(31)18(40-11)9-2-1-3-10(4-9)20(24)33/h1-4,7-8,11-12,14-18,22,29-32H,5-6H2,(H2,24,33)(H,34,35)(H,36,37)(H2,23,25,26)/t11-,12-,14-,15-,16-,17-,18+,22-/m1/s1
Definition date:	2017-11-01
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

DV4

DV4
Name:	4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide
Formula:	C22 H28 N8 O4
SMILES:	c2(C(=O)NCCCC(=O)Nc1ccn(C)c1)n(cc(n2)NC(c3cc(cn3C)NC(C)=O)=O)C
InChi:	InChI=1S/C22H28N8O4/c1-14(31)24-16-10-17(29(3)12-16)21(33)27-18-13-30(4)20(26-18)22(34)23-8-5-6-19(32)25-15-7-9-28(2)11-15/h7,9-13H,5-6,8H2,1-4H3,(H,23,34)(H,24,31)(H,25,32)(H,27,33)
Definition date:	2017-11-08
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide

DY2

DY2
Name:	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol
Formula:	C23 H17 F3 N2 O3
SMILES:	COc1ccc2c(O)c(C)c(nc2c1)c3cncc(c3)c4ccc(OC(F)(F)F)cc4
InChi:	InChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-18(30-2)7-8-19(20)22(13)29)16-9-15(11-27-12-16)14-3-5-17(6-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
Definition date:	2018-02-05
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol

EVY

EVY
Name:	(2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide
Formula:	C20 H37 N O3
SMILES:	CCCCCCCCC(CCCCCC)C(=O)NC1C(OCC1)=O
InChi:	InChI=1S/C20H37NO3/c1-3-5-7-9-10-12-14-17(13-11-8-6-4-2)19(22)21-18-15-16-24-20(18)23/h17-18H,3-16H2,1-2H3,(H,21,22)/t17-,18-/m0/s1
Definition date:	2018-02-05
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide

EWM

EWM
Name:	N-[(3S)-2-oxooxolan-3-yl]dodecanamide
Formula:	C16 H29 N O3
SMILES:	O=C(CCCCCCCCCCC)NC1CCOC1=O
InChi:	InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)/t14-/m0/s1
Definition date:	2018-02-06
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	N-[(3S)-2-oxooxolan-3-yl]dodecanamide

EY7

EY7
Name:	3-(3-methoxyquinoxalin-2-yl)propanoic acid
Formula:	C12 H12 N2 O3
SMILES:	OC(=O)CCc2c(nc1c(cccc1)n2)OC
InChi:	InChI=1S/C12H12N2O3/c1-17-12-10(6-7-11(15)16)13-8-4-2-3-5-9(8)14-12/h2-5H,6-7H2,1H3,(H,15,16)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3-(3-methoxyquinoxalin-2-yl)propanoic acid

EYA

EYA
Name:	3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
Formula:	C12 H12 N2 O3
SMILES:	C=1(N(C)C(=O)c2c(N=1)cccc2)CCC(O)=O
InChi:	InChI=1S/C12H12N2O3/c1-14-10(6-7-11(15)16)13-9-5-3-2-4-8(9)12(14)17/h2-5H,6-7H2,1H3,(H,15,16)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid

EYJ

EYJ
Name:	3-(1,3-benzothiazol-2-yl)propanoic acid
Formula:	C10 H9 N O2 S
SMILES:	C(Cc1sc2c(n1)cccc2)C(O)=O
InChi:	InChI=1S/C10H9NO2S/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2,(H,12,13)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3-(1,3-benzothiazol-2-yl)propanoic acid

EYM

EYM
Name:	3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
Formula:	C12 H12 N2 O3
SMILES:	c2ccc1c(N=C(C(=O)N1C)CCC(O)=O)c2
InChi:	InChI=1S/C12H12N2O3/c1-14-10-5-3-2-4-8(10)13-9(12(14)17)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid

EYP

EYP
Name:	3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid
Formula:	C14 H12 N2 O4 S2
SMILES:	OC(CCc3sc2c(cc1c(sc(CCC(O)=O)n1)c2)n3)=O
InChi:	InChI=1S/C14H12N2O4S2/c17-13(18)3-1-11-15-7-5-8-10(6-9(7)21-11)22-12(16-8)2-4-14(19)20/h5-6H,1-4H2,(H,17,18)(H,19,20)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid

EYY

EYY
Name:	3-(quinolin-2-yl)propanoic acid
Formula:	C12 H11 N O2
SMILES:	C(C(O)=O)Cc2ccc1ccccc1n2
InChi:	InChI=1S/C12H11NO2/c14-12(15)8-7-10-6-5-9-3-1-2-4-11(9)13-10/h1-6H,7-8H2,(H,14,15)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3-(quinolin-2-yl)propanoic acid

OL3

OL3
Name:	N-biotin-C-Co4(mu3-O)4(OAc)(Py)4(H2O)3-beta-alanine
Formula:	C35 H45 Co4 N7 O13 S
SMILES:	O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)O[Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8.c9ccncc9
InChi:	InChI=1S/C13H21N3O4S.4C5H5N.C2H4O2.4Co.3H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
Definition date:	2017-09-20
Last modified:	2018-02-23
Release date:	2018-02-28

OL4

OL4
Name:	N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine
Formula:	C28 H36 Co4 N6 O12 S
SMILES:	O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7
InChi:	InChI=1S/C13H21N3O4S.3C5H5N.4Co.4H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
Definition date:	2017-09-21
Last modified:	2018-02-23
Release date:	2018-02-28

OL5

OL5
Name:	N-biotin-C-Co4(mu3-O)4(OAc)(Py)3(H2O)3-beta-alanine
Formula:	C30 H40 Co4 N6 O13 S
SMILES:	O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)O[Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8
InChi:	InChI=1S/C13H21N3O4S.3C5H5N.C2H4O2.4Co.3H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
Definition date:	2017-09-20
Last modified:	2018-02-23
Release date:	2018-02-28

OLS

OLS
Name:	N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine
Formula:	C33 H41 Co4 N7 O12 S
SMILES:	O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7.c8ccncc8
InChi:	InChI=1S/C13H21N3O4S.4C5H5N.4Co.4H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
Definition date:	2017-09-20
Last modified:	2018-02-23
Release date:	2018-02-28

9AJ

9AJ
Name:	2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one
Formula:	C37 H44 N8 O4
SMILES:	c7c1CC(C)(C)Cc1n8CCN(c6nccc(C=2C=C(C(=O)N(C=2)C)Nc5ncc(N3CCN(CC3C)C4COC4)cc5)c6CO)C(c78)=O
InChi:	InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1
Definition date:	2017-04-14
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one

9LH

9LH
Name:	Tunicamycin
Formula:	C38 H62 N4 O16
SMILES:	CC(C)CCCCCCCCCC=CC(=O)N[CH]1[CH](O)[CH](O)[CH](C[CH](O)[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)O[CH]1O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4NC(C)=O
InChi:	InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/b14-12+/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1
Definition date:	2017-06-01
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(~{E})-~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl]-4,5-bis(oxidanyl)oxan-3-yl]-13-methyl-tetradec-2-enamide

9XE

9XE
Name:	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one
Formula:	C23 H17 F3 N2 O3
SMILES:	COc1ccc2c(NC(=C(C)C2=O)c3cncc(c3)c4ccc(OC(F)(F)F)cc4)c1
InChi:	InChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-18(30-2)7-8-19(20)22(13)29)16-9-15(11-27-12-16)14-3-5-17(6-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
Definition date:	2017-07-25
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one

A4B

A4B
Name:	[3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine
Formula:	C14 H14 Cl N O
SMILES:	COc1ccccc1c2ccc(CN)cc2Cl
InChi:	InChI=1S/C14H14ClNO/c1-17-14-5-3-2-4-12(14)11-7-6-10(9-16)8-13(11)15/h2-8H,9,16H2,1H3
Definition date:	2017-08-14
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine

A4N

A4N
Name:	[3-chloranyl-4-(2-methylphenyl)phenyl]methanamine
Formula:	C14 H14 Cl N
SMILES:	Cc1ccccc1c2ccc(CN)cc2Cl
InChi:	InChI=1S/C14H14ClN/c1-10-4-2-3-5-12(10)13-7-6-11(9-16)8-14(13)15/h2-8H,9,16H2,1H3
Definition date:	2017-08-16
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[3-chloranyl-4-(2-methylphenyl)phenyl]methanamine

A4Q

A4Q
Name:	[3-chloranyl-4-(2-ethylphenyl)phenyl]methanamine
Formula:	C15 H16 Cl N
SMILES:	CCc1ccccc1c2ccc(CN)cc2Cl
InChi:	InChI=1S/C15H16ClN/c1-2-12-5-3-4-6-13(12)14-8-7-11(10-17)9-15(14)16/h3-9H,2,10,17H2,1H3
Definition date:	2017-08-16
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[3-chloranyl-4-(2-ethylphenyl)phenyl]methanamine

A8Q

A8Q
Name:	[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
Formula:	C16 H19 Cl N
SMILES:	CC(C)c1ccccc1c2ccc(C[NH3+])cc2Cl
InChi:	InChI=1S/C16H18ClN/c1-11(2)13-5-3-4-6-14(13)15-8-7-12(10-18)9-16(15)17/h3-9,11H,10,18H2,1-2H3/p+1
Definition date:	2017-08-17
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium

2IL

2IL
Name:	(3R)-3-(dodecanoyloxy)tetradecanoic acid
Formula:	C26 H50 O4
SMILES:	O=C(O)CC(OC(=O)CCCCCCCCCCC)CCCCCCCCCCC
InChi:	InChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-17-19-21-24(23-25(27)28)30-26(29)22-20-18-16-14-12-10-8-6-4-2/h24H,3-23H2,1-2H3,(H,27,28)/t24-/m1/s1
Definition date:	2012-07-10
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(3R)-3-(dodecanoyloxy)tetradecanoic acid

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