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6KQ

6KQ
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
Formula:	C35 H46 N2 O8 S
SMILES:	c1(ccc(cc1)S(=O)(N(Cc2ccccc2)CC(O)C(CC53CC4CC(C3)CC(C4)C5)NC(OC7C6CCOC6OC7)=O)=O)OC
InChi:	InChI=1S/C35H46N2O8S/c1-42-27-7-9-28(10-8-27)46(40,41)37(20-23-5-3-2-4-6-23)21-31(38)30(19-35-16-24-13-25(17-35)15-26(14-24)18-35)36-34(39)45-32-22-44-33-29(32)11-12-43-33/h2-10,24-26,29-33,38H,11-22H2,1H3,(H,36,39)/t24-,25+,26-,29-,30-,31+,32-,33+,35-/m0/s1
Definition date:	2016-04-22
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate

6KR

6KR
Name:	(3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
Formula:	C33 H50 N2 O8 S
SMILES:	O=S(c1ccc(cc1)OC)(N(CC(C)C)CC(O)C(NC(OC2COC3OCCCC23)=O)CC64CC5CC(C4)CC(C5)C6)=O
InChi:	InChI=1S/C33H50N2O8S/c1-21(2)18-35(44(38,39)26-8-6-25(40-3)7-9-26)19-29(36)28(17-33-14-22-11-23(15-33)13-24(12-22)16-33)34-32(37)43-30-20-42-31-27(30)5-4-10-41-31/h6-9,21-24,27-31,36H,4-5,10-20H2,1-3H3,(H,34,37)/t22-,23+,24-,27-,28-,29+,30-,31+,33-/m0/s1
Definition date:	2016-04-22
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	(3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate

6ND

6ND
Name:	5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
Formula:	C18 H17 F2 N5 O3 S2
SMILES:	c2(c(nc(C(NCc1cnc(s1)C)=O)cn2)C)CNS(c3cc(c(F)cc3)F)(=O)=O
InChi:	InChI=1S/C18H17F2N5O3S2/c1-10-16(9-24-30(27,28)13-3-4-14(19)15(20)5-13)22-8-17(25-10)18(26)23-7-12-6-21-11(2)29-12/h3-6,8,24H,7,9H2,1-2H3,(H,23,26)
Definition date:	2016-05-10
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide

6OQ

6OQ
Name:	2-ethyl-1,2-dihydro-1,2-azaborinine
Formula:	C6 H10 B N
SMILES:	CCB1NC=CC=C1
InChi:	InChI=1S/C6H10BN/c1-2-7-5-3-4-6-8-7/h3-6,8H,2H2,1H3
Definition date:	2016-05-13
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	2-ethyl-1,2-dihydro-1,2-azaborinine

6QH

6QH
Name:	5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide
Formula:	C16 H16 Cl N5 O3
SMILES:	COc1ccc(cc1Cl)c2ocnc2C(=O)NCCCn3cncn3
InChi:	InChI=1S/C16H16ClN5O3/c1-24-13-4-3-11(7-12(13)17)15-14(20-10-25-15)16(23)19-5-2-6-22-9-18-8-21-22/h3-4,7-10H,2,5-6H2,1H3,(H,19,23)
Definition date:	2016-05-24
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide

6SU

6SU
Name:	methyl 3-(methylsulfonylamino)benzoate
Formula:	C9 H11 N O4 S
SMILES:	COC(=O)c1cccc(N[S](C)(=O)=O)c1
InChi:	InChI=1S/C9H11NO4S/c1-14-9(11)7-4-3-5-8(6-7)10-15(2,12)13/h3-6,10H,1-2H3
Definition date:	2016-06-15
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	methyl 3-(methylsulfonylamino)benzoate

8DT

8DT
Name:	5-(3-(acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine
Formula:	C14 H20 N3 O9 P
SMILES:	CC(=O)NCC=CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
InChi:	InChI=1S/C14H20N3O9P/c1-8(18)15-4-2-3-9-6-17(14(21)16-13(9)20)12-5-10(19)11(26-12)7-25-27(22,23)24/h2-3,6,10-12,19H,4-5,7H2,1H3,(H,15,18)(H,16,20,21)(H2,22,23,24)/b3-2+/t10-,11+,12+/m0/s1
Definition date:	2016-09-12
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	[(2~{R},3~{S},5~{R})-5-[5-[(~{E})-3-acetamidoprop-1-enyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

4HE

4HE
Name:	(4-chlorophenyl)[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron
Formula:	C40 H36 Cl Fe N4 O4
SMILES:	O=C(O)CCC1=C(C=7N2C1=CC5=N4[Fe]26(n3c(c([C@H]=C)c(C)c3C=C4C(C)=C5CCC(O)=O)C=C8N6=C(C=7)C(=C8C)C=C)c9ccc(cc9)Cl)C
InChi:	InChI=1S/C34H34N4O4.C6H4Cl.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	2016-03-14
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	(4-chlorophenyl)[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron

B05

B05
Name:	N-[2-(benzyloxy)phenyl]-3-nitrobenzamide
Formula:	C20 H16 N2 O4
SMILES:	O=[N+]([O-])c3cc(C(=O)Nc1c(cccc1)OCc2ccccc2)ccc3
InChi:	InChI=1S/C20H16N2O4/c23-20(16-9-6-10-17(13-16)22(24)25)21-18-11-4-5-12-19(18)26-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,21,23)
Definition date:	2015-09-29
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	N-[2-(benzyloxy)phenyl]-3-nitrobenzamide

B4H

B4H
Name:	N-methylidene-3-nitrobenzamide
Formula:	C8 H6 N2 O3
SMILES:	O=[N+](c1cc(ccc1)C(=O)N=C)[O-]
InChi:	InChI=1S/C8H6N2O3/c1-9-8(11)6-3-2-4-7(5-6)10(12)13/h2-5H,1H2
Definition date:	2015-09-30
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	N-methylidene-3-nitrobenzamide

GOP

GOP
Name:	Glucopine
Formula:	C11 H22 N2 O8
SMILES:	NC(=O)CC[CH](NC[CH](O)[CH](O)[CH](O)[CH](O)CO)C(O)=O
InChi:	InChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5-,6-,7+,9+,10+/m0/s1
Definition date:	2016-06-12
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	(2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{S},3~{R},4~{R},5~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl]amino]pentanoic acid

X28

X28
Name:	3-(5'-BENZYL-2'-CARBAMOYLBIPHENYL-3-YL)PROPANOIC ACID
Formula:	C23 H21 N O3
SMILES:	NC(=O)c1ccc(Cc2ccccc2)cc1c3cccc(CCC(O)=O)c3
InChi:	InChI=1S/C23H21NO3/c24-23(27)20-11-9-18(13-16-5-2-1-3-6-16)15-21(20)19-8-4-7-17(14-19)10-12-22(25)26/h1-9,11,14-15H,10,12-13H2,(H2,24,27)(H,25,26)
Definition date:	2016-04-29
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	3-[3-[2-aminocarbonyl-5-(phenylmethyl)phenyl]phenyl]propanoic acid

RAX

RAX
Name:	dichloro[(1,2,3,4,5,6-eta)-6-methylbenzene]1,3,5-triaza-7lambda~5~-phosphatricyclo[3.3.1.1~3,7~]dec-7-ylruthenium
Formula:	C13 H20 Cl2 N3 P Ru
SMILES:	Cc1ccccc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4
InChi:	InChI=1S/C7H8.C6H12N3P.2ClH.Ru/c1-7-5-3-2-4-6-7
Definition date:	2015-09-18
Last modified:	2016-09-09
Release date:	2016-09-14

VGX

VGX
Name:	4-hydroxy-2-oxobutanoic acid
Formula:	C4 H6 O4
SMILES:	C(CC(=O)C(O)=O)O
InChi:	InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h5H,1-2H2,(H,7,8)
Definition date:	2016-08-03
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	4-hydroxy-2-oxobutanoic acid

63T

63T
Name:	[(2R,3S)-3-hydroxy-5-oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)
Formula:	C5 H9 O7 P
SMILES:	O(CC1OC(CC1O)=O)P(O)(O)=O
InChi:	InChI=1S/C5H9O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-4,6H,1-2H2,(H2,8,9,10)/t3-,4+/m0/s1
Definition date:	2016-01-21
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	[(2R,3S)-3-hydroxy-5-oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)

5A8

5A8
Name:	5'-azido-5'-deoxy-8-[(2-{[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine
Formula:	C22 H24 N10 O4 S
SMILES:	c5nc4n(C1C(C(O)C(O1)CN=[N+]=[N-])O)c(SCC(NCCc3c2c(cccc2)nc3)=O)nc4c(n5)N
InChi:	InChI=1S/C22H24N10O4S/c23-19-16-20(28-10-27-19)32(21-18(35)17(34)14(36-21)8-29-31-24)22(30-16)37-9-15(33)25-6-5-11-7-26-13-4-2-1-3-12(11)13/h1-4,7,10,14,17-18,21,26,34-35H,5-6,8-9H2,(H,25,33)(H2,23,27,28)/t14-,17-,18-,21-/m1/s1
Definition date:	2015-08-31
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	5'-azido-5'-deoxy-8-[(2-{[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine

5A9

5A9
Name:	5'-azido-8-[(2-{[2-(3-bromophenyl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine
Formula:	C20 H22 Br N9 O4 S
SMILES:	c13c(c(N)ncn1)nc(SCC(NCCc2cc(Br)ccc2)=O)n3C4OC(C(C4O)O)CN=[N+]=[N-]
InChi:	InChI=1S/C20H22BrN9O4S/c21-11-3-1-2-10(6-11)4-5-24-13(31)8-35-20-28-14-17(22)25-9-26-18(14)30(20)19-16(33)15(32)12(34-19)7-27-29-23/h1-3,6,9,12,15-16,19,32-33H,4-5,7-8H2,(H,24,31)(H2,22,25,26)/t12-,15-,16-,19-/m1/s1
Definition date:	2015-08-31
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	5'-azido-8-[(2-{[2-(3-bromophenyl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine

5AG

5AG
Name:	5'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine
Formula:	C22 H23 N9 O4 S
SMILES:	c4nc3n(C1C(C(O)C(O1)CN=[N+]=[N-])O)c(SCC(NCCc2cc(C#C)ccc2)=O)nc3c(n4)N
InChi:	InChI=1S/C22H23N9O4S/c1-2-12-4-3-5-13(8-12)6-7-25-15(32)10-36-22-29-16-19(23)26-11-27-20(16)31(22)21-18(34)17(33)14(35-21)9-28-30-24/h1,3-5,8,11,14,17-18,21,33-34H,6-7,9-10H2,(H,25,32)(H2,23,26,27)/t14-,17-,18-,21-/m1/s1
Definition date:	2015-08-31
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	5'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine

5AJ

5AJ
Name:	5'-azido-8-[(2-{[2-(1H-benzimidazol-2-yl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine
Formula:	C21 H23 N11 O4 S
SMILES:	c1nc2c(c(n1)N)nc(n2C3OC(C/N=[N+]=[N-])C(O)C3O)SCC(NCCc5nc4ccccc4n5)=O
InChi:	InChI=1S/C21H23N11O4S/c22-18-15-19(26-9-25-18)32(20-17(35)16(34)12(36-20)7-27-31-23)21(30-15)37-8-14(33)24-6-5-13-28-10-3-1-2-4-11(10)29-13/h1-4,9,12,16-17,20,34-35H,5-8H2,(H,24,33)(H,28,29)(H2,22,25,26)/t12-,16-,17-,20-/m1/s1
Definition date:	2015-08-31
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	5'-azido-8-[(2-{[2-(1H-benzimidazol-2-yl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine

5AK

5AK
Name:	8-[(2-{[2-(3-bromophenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine
Formula:	C20 H23 Br N6 O5 S
SMILES:	c31ncnc(c1nc(SCC(NCCc2cc(Br)ccc2)=O)n3C4C(C(C(O4)CO)O)O)N
InChi:	InChI=1S/C20H23BrN6O5S/c21-11-3-1-2-10(6-11)4-5-23-13(29)8-33-20-26-14-17(22)24-9-25-18(14)27(20)19-16(31)15(30)12(7-28)32-19/h1-3,6,9,12,15-16,19,28,30-31H,4-5,7-8H2,(H,23,29)(H2,22,24,25)/t12-,15-,16-,19-/m1/s1
Definition date:	2015-08-31
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	8-[(2-{[2-(3-bromophenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine

5AQ

5AQ
Name:	8-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)adenosine
Formula:	C20 H24 N6 O5 S
SMILES:	c4nc3n(C1C(C(C(O1)CO)O)O)c(SCC(NCCc2ccccc2)=O)nc3c(n4)N
InChi:	InChI=1S/C20H24N6O5S/c21-17-14-18(24-10-23-17)26(19-16(30)15(29)12(8-27)31-19)20(25-14)32-9-13(28)22-7-6-11-4-2-1-3-5-11/h1-5,10,12,15-16,19,27,29-30H,6-9H2,(H,22,28)(H2,21,23,24)/t12-,15-,16-,19-/m1/s1
Definition date:	2015-08-31
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	8-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)adenosine

5C0

5C0
Name:	(2E)-3-[(6S,9R)-4-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-6,9-epiminocyclohepta[d]pyrimidin-10-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
Formula:	C21 H22 N4 O2
SMILES:	c31c(ncnc1NC2CC2)C4CCC(C3)N4[C@H]=CC(=O)c5c(O)cccc5
InChi:	InChI=1S/C21H22N4O2/c26-18-4-2-1-3-15(18)19(27)9-10-25-14-7-8-17(25)20-16(11-14)21(23-12-22-20)24-13-5-6-13/h1-4,9-10,12-14,17,26H,5-8,11H2,(H,22,23,24)/b10-9+/t14-,17+/m0/s1
Definition date:	2015-09-04
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	(2E)-3-[(6S,9R)-4-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-6,9-epiminocyclohepta[d]pyrimidin-10-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one

5DX

5DX
Name:	5-[(2R)-2-amino-2-carboxyethyl]-1-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid
Formula:	C13 H12 Br N3 O4
SMILES:	C(O)(C(N)Cc2cc(C(=O)O)nn2c1ccc(Br)cc1)=O
InChi:	InChI=1S/C13H12BrN3O4/c14-7-1-3-8(4-2-7)17-9(5-10(15)12(18)19)6-11(16-17)13(20)21/h1-4,6,10H,5,15H2,(H,18,19)(H,20,21)/t10-/m1/s1
Definition date:	2015-09-14
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	5-[(2R)-2-amino-2-carboxyethyl]-1-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid

5DY

5DY
Name:	5-[(2R)-2-amino-2-carboxyethyl]-1-[4-(3-fluoropropyl)phenyl]-1H-pyrazole-3-carboxylic acid
Formula:	C16 H18 F N3 O4
SMILES:	NC(C(O)=O)Cc1cc(C(=O)O)nn1c2ccc(cc2)CCCF
InChi:	InChI=1S/C16H18FN3O4/c17-7-1-2-10-3-5-11(6-4-10)20-12(8-13(18)15(21)22)9-14(19-20)16(23)24/h3-6,9,13H,1-2,7-8,18H2,(H,21,22)(H,23,24)/t13-/m1/s1
Definition date:	2015-09-14
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	5-[(2R)-2-amino-2-carboxyethyl]-1-[4-(3-fluoropropyl)phenyl]-1H-pyrazole-3-carboxylic acid

5DZ

5DZ
Name:	5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
Formula:	C13 H12 F N3 O4
SMILES:	C(O)(=O)C(N)Cc2cc(C(=O)O)nn2c1ccc(F)cc1
InChi:	InChI=1S/C13H12FN3O4/c14-7-1-3-8(4-2-7)17-9(5-10(15)12(18)19)6-11(16-17)13(20)21/h1-4,6,10H,5,15H2,(H,18,19)(H,20,21)/t10-/m1/s1
Definition date:	2015-09-14
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid

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