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5XO

5XO
Name:	(S)-2-Amino-3-(5-(2-(3-methylbenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid
Formula:	C15 H16 N6 O4
SMILES:	C=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)C)=O)CC(N)C(=O)O
InChi:	InChI=1S/C15H16N6O4/c1-8-3-2-4-9(5-8)7-21-18-13(17-20-21)12-10(14(22)19-25-12)6-11(16)15(23)24/h2-5,11H,6-7,16H2,1H3,(H,19,22)(H,23,24)/t11-/m0/s1
Definition date:	2015-12-22
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	3-{5-[2-(3-methylbenzyl)-2H-tetrazol-5-yl]-3-oxo-2,3-dihydro-1,2-oxazol-4-yl}-L-alanine

5XP

5XP
Name:	(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid
Formula:	C15 H17 N7 O4
SMILES:	NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[CH](N)C(O)=O)c1
InChi:	InChI=1S/C15H17N7O4/c16-6-8-2-1-3-9(4-8)7-22-19-13(18-21-22)12-10(14(23)20-26-12)5-11(17)15(24)25/h1-4,11H,5-7,16-17H2,(H,20,23)(H,24,25)/t11-/m0/s1
Definition date:	2015-12-22
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid

RNE

RNE
Name:	(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
Formula:	C20 H31 N
SMILES:	CC(=CCN)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChi:	InChI=1S/C20H31N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15,21H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
Definition date:	2016-01-05
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine

N7H

N7H
Name:	DELTA-MESO NITROHEME
Formula:	C34 H29 Fe N5 O6
SMILES:	[O-]C(=O)CCC1=C(C=7[N+]3=C1C=C5C(=C(C6=C(N(=O)=O)C8=[N+]4C(=Cc2c(c(c(n2[Fe]34N56)C=7)C=C)C)C(C=C)=C8C)C)CCC([O-])=O)C
InChi:	InChI=1S/C34H33N5O6.Fe/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(39(44)45)33-19(6)23(10-12-31(42)43)29(38-33)15-28-22(9-11-30(40)41)17(4)25(36-28)13-26(20)35-24
Definition date:	2015-01-27
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	[3,3'-(8,13-diethenyl-3,7,12,17-tetramethyl-5-nitroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(4-)]iron

65U

65U
Name:	5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
Formula:	C21 H19 N3 O4
SMILES:	c1(ccccc1)Cc4cc(C(NC3COc2ccccc2N(C)C3=O)=O)no4
InChi:	InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
Definition date:	2016-02-01
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide

58T

58T
Name:	13-(METHYLAMINO)-23,24,25-TRIOXA-17,18,19,21-TETRAZATETRACYCLO-TRICOSA-1(3),2(10),4(11),12(14),13(18),16(19)-HEXAN-15-ONE
Formula:	C17 H19 N5 O4
SMILES:	CNc1nc2OCCOCCOc3cccc(CN4C(=O)Nc1c4n2)c3
InChi:	InChI=1S/C17H19N5O4/c1-18-14-13-15-21-16(20-14)26-8-6-24-5-7-25-12-4-2-3-11(9-12)10-22(15)17(23)19-13/h2-4,9H,5-8,10H2,1H3,(H,19,23)(H,18,20,21)
Definition date:	2015-09-08
Last modified:	2016-02-26
Release date:	2016-03-02

47L

47L
Name:	N-[(2R)-tetrahydrofuran-2-ylmethyl]cyclohexanecarboxamide
Formula:	C12 H21 N O2
SMILES:	O=C(NCC1OCCC1)C2CCCCC2
InChi:	InChI=1S/C12H21NO2/c14-12(10-5-2-1-3-6-10)13-9-11-7-4-8-15-11/h10-11H,1-9H2,(H,13,14)/t11-/m1/s1
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	N-[(2R)-tetrahydrofuran-2-ylmethyl]cyclohexanecarboxamide

47T

47T
Name:	(2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide
Formula:	C12 H21 N O2
SMILES:	O=C(NC1CCC(C)CC1)C2OCCC2
InChi:	InChI=1S/C12H21NO2/c1-9-4-6-10(7-5-9)13-12(14)11-3-2-8-15-11/h9-11H,2-8H2,1H3,(H,13,14)/t9-,10-,11-/m1/s1
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	(2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide

6J5

6J5
Name:	5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole
Formula:	C8 H7 Cl N4 O
SMILES:	Clc1ccccc1OCc2[nH]nnn2
InChi:	InChI=1S/C8H7ClN4O/c9-6-3-1-2-4-7(6)14-5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
Definition date:	2015-10-29
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole

J4K

J4K
Name:	5-[(4-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole
Formula:	C8 H7 Cl N4 O
SMILES:	Clc1ccc(OCc2[nH]nnn2)cc1
InChi:	InChI=1S/C8H7ClN4O/c9-6-1-3-7(4-2-6)14-5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
Definition date:	2015-10-29
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	5-[(4-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole

44V

44V
Name:	(6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one
Formula:	C7 H11 N5 O
SMILES:	O=C1C2=C(N=C(N)N1)NCC(N2)C
InChi:	InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)/t3-/m0/s1
Definition date:	2015-02-05
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	(6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one

4W9

4W9
Name:	(4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione
Formula:	C30 H45 N O5
SMILES:	C32(C(C5=C(C1(CC(C(=CC1(CC(CC)C(CC2CCC4C3CCCC4O)O)C)C)C)NC5=O)O)=O)C
InChi:	InChI=1S/C30H45NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h13,17-23,32-33,35H,6-12,14-15H2,1-5H3,(H,31,36)/t17-,18-,19+,20+,21-,22+,23-,28+,29-,30-/m1/s1
Definition date:	2015-06-11
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	(4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione

Z6X

Z6X
Name:	3-oxotetradecanoic acid
Formula:	C14 H26 O3
SMILES:	O=C(CCCCCCCCCCC)CC(=O)O
InChi:	InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)
Definition date:	2012-12-17
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	3-oxotetradecanoic acid

456

456
Name:	N-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
Formula:	C13 H15 N5 O2 S
SMILES:	O=C(Nc1nc3c(s1)CN(c2nc(OC)cnc2)CC3)C
InChi:	InChI=1S/C13H15N5O2S/c1-8(19)15-13-16-9-3-4-18(7-10(9)21-13)11-5-14-6-12(17-11)20-2/h5-6H,3-4,7H2,1-2H3,(H,15,16,19)
Definition date:	2015-02-06
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	N-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide

4QJ

4QJ
Name:	(11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
Formula:	C29 H26 F N7 O
SMILES:	CN1C(=O)c2c(Nc3ccccc3)n(Cc4ccc(cc4)c5cccc(F)n5)nc2N6[CH]7CCC[CH]7N=C16
InChi:	InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1
Definition date:	2016-01-13
Last modified:	2016-01-29
Release date:	2016-02-03

VKJ

VKJ
Name:	2'-deoxy-N-[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]guanosine 5'-(dihydrogen phosphate)
Formula:	C30 H28 N5 O10 P
SMILES:	O=P(O)(O)OCC8OC(n7cnc6c7N=C(NC3c2c5c1c4c(ccc1cc2C(O)C(O)C3O)cccc4cc5)NC6=O)CC8O
InChi:	InChI=1S/C30H28N5O10P/c36-17-9-19(45-18(17)10-44-46(41,42)43)35-11-31-24-28(35)33-30(34-29(24)40)32-23-22-15-7-6-13-3-1-2-12-4-5-14(21(15)20(12)13)8-16(22)25(37)27(39)26(23)38/h1-8,11,17-19,23,25-27,36-39H,9-10H2,(H2,41,42,43)(H2,32,33,34,40)/t17-,18+,19+,23-,25+,26+,27-/m0/s1
Definition date:	2014-08-27
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	2'-deoxy-N-[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]guanosine 5'-(dihydrogen phosphate)

2J4

2J4
Name:	(3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
Formula:	C7 H12 N2 O4 S
SMILES:	N1=C(SC2OC(C(O)C(O)C12)CO)N
InChi:	InChI=1S/C7H12N2O4S/c8-7-9-3-5(12)4(11)2(1-10)13-6(3)14-7/h2-6,10-12H,1H2,(H2,8,9)/t2-,3-,4-,5-,6-/m1/s1
Definition date:	2008-06-13
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	(3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

XEN

XEN
Name:	1-butyl-1,4,5,6-tetrahydropyridine-3-carboxamide
Formula:	C10 H18 N2 O
SMILES:	CCCCN1C=C(CCC1)C(=O)N
InChi:	InChI=1S/C10H18N2O/c1-2-3-6-12-7-4-5-9(8-12)10(11)13/h8H,2-7H2,1H3,(H2,11,13)
Definition date:	2015-07-21
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	1-butyl-1,4,5,6-tetrahydropyridine-3-carboxamide

TZ2

TZ2
Name:	~{N}-(2-azidoethyl)-1,2,3,4-tetrahydroacridin-9-amine
Formula:	C15 H17 N5
SMILES:	[N-]=[N+]=NCCNc1c2CCCCc2nc3ccccc13
InChi:	InChI=1S/C15H17N5/c16-20-18-10-9-17-15-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)15/h1,3,5,7H,2,4,6,8-10H2,(H,17,19)
Definition date:	2015-10-29
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	~{N}-(2-azidoethyl)-1,2,3,4-tetrahydroacridin-9-amine

5NZ

5NZ
Name:	6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine
Formula:	C41 H43 N8
SMILES:	Nc1ccc2c3ccc(N)cc3[n+](CCCCCc4cnnn4CCNc5c6CCCCc6nc7ccccc57)c(c8ccccc8)c2c1
InChi:	InChI=1S/C41H42N8/c42-29-18-20-32-33-21-19-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-10-2-5-13-31-27-45-47-49(31)24-22-44-40-34-14-6-8-16-37(34)46-38-17-9-7-15-35(38)40/h1,3-4,6,8,11-12,14,16,18-21,25-27,43H,2,5,7,9-10,13,15,17,22-24,42H2,(H,44,46)/p+1
Definition date:	2015-10-29
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine

5D0

5D0
Name:	2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine
Formula:	C25 H32 N4 O2
SMILES:	C(Oc2ccc(C=1NCCCN=1)cc2)CCCCOc3ccc(cc3)C4=NCCCN4
InChi:	InChI=1S/C25H32N4O2/c1(2-18-30-22-10-6-20(7-11-22)24-26-14-4-15-27-24)3-19-31-23-12-8-21(9-13-23)25-28-16-5-17-29-25/h6-13H,1-5,14-19H2,(H,26,27)(H,28,29)
Definition date:	2015-09-07
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine

5F9

5F9
Name:	Arachinoyl-CoA
Formula:	C41 H74 N7 O17 P3 S
SMILES:	OP(O)(OC1C(OC(C1O)n2c3c(nc2)c(N)ncn3)COP(OP(OCC(C)(C)C(C(NCCC(NCCSC(CCCCCCCCCCCCCCCCCCC)=O)=O)=O)O)(=O)O)(O)=O)=O
InChi:	InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36-,40-/m1/s1
Definition date:	2015-09-18
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	S-{(3R,5S,9S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} icosanethioate (non-preferred name)

5FF

5FF
Name:	(5R,7S)-5-(4-ethylphenyl)-N-(4-methoxybenzyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C24 H25 F3 N4 O2
SMILES:	C2(c1ccc(CC)cc1)Nc3c(cnn3C(C2)C(F)(F)F)C(=O)NCc4ccc(OC)cc4
InChi:	InChI=1S/C24H25F3N4O2/c1-3-15-4-8-17(9-5-15)20-12-21(24(25,26)27)31-22(30-20)19(14-29-31)23(32)28-13-16-6-10-18(33-2)11-7-16/h4-11,14,20-21,30H,3,12-13H2,1-2H3,(H,28,32)/t20-,21+/m1/s1
Definition date:	2015-09-18
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(5R,7S)-5-(4-ethylphenyl)-N-(4-methoxybenzyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

5FK

5FK
Name:	(5R,7S)-5-(4-ethylphenyl)-N-[(5-fluoropyridin-2-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C22 H21 F4 N5 O
SMILES:	C1(CC(C(F)(F)F)n2c(N1)c(cn2)C(=O)NCc3ncc(cc3)F)c4ccc(cc4)CC
InChi:	InChI=1S/C22H21F4N5O/c1-2-13-3-5-14(6-4-13)18-9-19(22(24,25)26)31-20(30-18)17(12-29-31)21(32)28-11-16-8-7-15(23)10-27-16/h3-8,10,12,18-19,30H,2,9,11H2,1H3,(H,28,32)/t18-,19+/m1/s1
Definition date:	2015-09-20
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(5R,7S)-5-(4-ethylphenyl)-N-[(5-fluoropyridin-2-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

3RT

3RT
Name:	N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine
Formula:	C24 H29 N7 O2
SMILES:	n6c(NC1CCOCC1)c5ccc(Nc2nc3cccc(n3n2)CC4CCOCC4)cc5n6
InChi:	InChI=1S/C24H29N7O2/c1-2-19(14-16-6-10-32-11-7-16)31-22(3-1)27-24(30-31)26-18-4-5-20-21(15-18)28-29-23(20)25-17-8-12-33-13-9-17/h1-5,15-17H,6-14H2,(H,26,30)(H2,25,28,29)
Definition date:	2014-10-15
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine

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