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48F

48F
Name:	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R)-2,3,5-tris(oxidanyl)-4-oxidanylidene-pentyl] hydrogen phosphate
Formula:	C15 H23 N5 O14 P2
SMILES:	O=C(CO)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h4-5,7-8,10-12,15,21,23-26H,1-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t7-,8-,10+,11-,12-,15-/m1/s1
Definition date:	2015-02-12
Last modified:	2016-03-04
Release date:	2016-03-09
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R)-2,3,5-trihydroxy-4-oxopentyl dihydrogen diphosphate (non-preferred name)

48H

48H
Name:	2-[(E)-[(4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-ylidene]amino]ethanoic acid
Formula:	C17 H24 N6 O14 P2
SMILES:	O=C(O)C/N=C(/C(=O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
InChi:	InChI=1S/C17H24N6O14P2/c1-7(19-2-10(25)26)12(27)8(24)3-34-38(30,31)37-39(32,33)35-4-9-13(28)14(29)17(36-9)23-6-22-11-15(18)20-5-21-16(11)23/h5-6,8-9,13-14,17,24,28-29H,2-4H2,1H3,(H,25,26)(H,30,31)(H,32,33)(H2,18,20,21)/b19-7+/t8-,9-,13-,14-,17-/m1/s1
Definition date:	2015-02-12
Last modified:	2016-03-04
Release date:	2016-03-09
Identifier:	(3R,5R,8R,10E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3,5,8-trihydroxy-10-methyl-9-oxo-2,4,6-trioxa-11-aza-3,5-diphosphatridec-10-en-13-oic acid 3,5-dioxide (non-preferred name)

48N

48N
Name:	(2E)-2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-yl]iminoethanoic acid
Formula:	C17 H24 N6 O14 P2
SMILES:	O=C(O)/C=N/C(C(=O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
InChi:	InChI=1S/C17H24N6O14P2/c1-7(19-2-10(25)26)12(27)8(24)3-34-38(30,31)37-39(32,33)35-4-9-13(28)14(29)17(36-9)23-6-22-11-15(18)20-5-21-16(11)23/h2,5-9,13-14,17,24,28-29H,3-4H2,1H3,(H,25,26)(H,30,31)(H,32,33)(H2,18,20,21)/b19-2+/t7-,8+,9+,13+,14+,17+/m0/s1
Definition date:	2015-02-12
Last modified:	2016-03-04
Release date:	2016-03-09
Identifier:	(3R,5R,8R,10S,11E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3,5,8-trihydroxy-10-methyl-9-oxo-2,4,6-trioxa-11-aza-3,5-diphosphatridec-11-en-13-oic acid 3,5-dioxide (non-preferred name)

38Y

38Y
Name:	3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-MODIFIED ADENOSINE
Formula:	C20 H25 B Br N6 O9 P
SMILES:	Brc1ccc(OCC)cc1C(OB4OC5C(OC(n2c3ncnc(N)c3nc2)C5O4)COP(=O)(O)O)CN
InChi:	InChI=1S/C20H25BBrN6O9P/c1-2-32-10-3-4-12(22)11(5-10)13(6-23)35-21-36-16-14(7-33-38(29,30)31)34-20(17(16)37-21)28-9-27-15-18(24)25-8-26-19(15)28/h3-5,8-9,13-14,16-17,20H,2,6-7,23H2,1H3,(H2,24,25,26)(H2,29,30,31)/t13-,14-,16-,17-,20-/m1/s1
Definition date:	2015-02-03
Last modified:	2016-03-04
Release date:	2016-03-09
Identifier:	[(3aS,4R,6R,6aR)-2-[(1S)-2-amino-1-(2-bromo-5-ethoxyphenyl)ethoxy]-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphate

5O5

5O5
Name:	5-[[3,4-bis(chloranyl)phenoxy]methyl]-1~{H}-1,2,3,4-tetrazole
Formula:	C8 H6 Cl2 N4 O
SMILES:	Clc1ccc(OCc2[nH]nnn2)cc1Cl
InChi:	InChI=1S/C8H6Cl2N4O/c9-6-2-1-5(3-7(6)10)15-4-8-11-13-14-12-8/h1-3H,4H2,(H,11,12,13,14)
Definition date:	2015-10-29
Last modified:	2016-03-04
Release date:	2016-03-09
Identifier:	5-[[3,4-bis(chloranyl)phenoxy]methyl]-1~{H}-1,2,3,4-tetrazole

5LO

5LO
Name:	4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid
Formula:	C26 H30 O3
SMILES:	CC1(C)CCC(C)(C)c2cc3c(O[CH]4CCC[C]34c5ccc(cc5)C(O)=O)cc12
InChi:	InChI=1S/C26H30O3/c1-24(2)12-13-25(3,4)19-15-21-20(14-18(19)24)26(11-5-6-22(26)29-21)17-9-7-16(8-10-17)23(27)28/h7-10,14-15,22H,5-6,11-13H2,1-4H3,(H,27,28)/t22-,26+/m1/s1
Definition date:	2015-10-20
Last modified:	2016-03-04
Release date:	2016-03-09

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

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

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

5WK

5WK
Name:	2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol
Formula:	C11 H8 F4 N2 O
SMILES:	Oc1ccccc1c2cc([nH]n2)C(F)(F)C(F)F
InChi:	InChI=1S/C11H8F4N2O/c12-10(13)11(14,15)9-5-7(16-17-9)6-3-1-2-4-8(6)18/h1-5,10,18H,(H,16,17)
Definition date:	2015-12-15
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol

5XN

5XN
Name:	(1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium
Formula:	C14 H14 Cl N6 O4
SMILES:	C=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)Cl)=O)CC([NH3+])C(=O)O
InChi:	InChI=1S/C14H13ClN6O4/c15-8-3-1-2-7(4-8)6-21-18-12(17-20-21)11-9(13(22)19-25-11)5-10(16)14(23)24/h1-4,10H,5-6,16H2,(H,19,22)(H,23,24)/p+1/t10-/m0/s1
Definition date:	2015-12-22
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	(1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium

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

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

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

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

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

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