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3QJ

3QJ
Name:	hexyl(trihydroxy)borate(1-)
Formula:	C6 H16 B O3
SMILES:	O[B-](O)(O)CCCCCC
InChi:	InChI=1S/C6H16BO3/c1-2-3-4-5-6-7(8,9)10/h8-10H,2-6H2,1H3/q-1
Definition date:	2014-10-17
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	hexyl(trihydroxy)borate(1-)

3QK

3QK
Name:	trihydroxy(octyl)borate(1-)
Formula:	C8 H20 B O3
SMILES:	O[B-](O)(O)CCCCCCCC
InChi:	InChI=1S/C8H20BO3/c1-2-3-4-5-6-7-8-9(10,11)12/h10-12H,2-8H2,1H3/q-1
Definition date:	2014-10-17
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	trihydroxy(octyl)borate(1-)

3QQ

3QQ
Name:	N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide
Formula:	C22 H31 F N4 O4 S2
SMILES:	O=S(=O)(N3CCC(Nc1ncc(cc1)S(=O)(=O)N(Cc2ccc(F)cc2)CC(C)C)CC3)C
InChi:	InChI=1S/C22H31FN4O4S2/c1-17(2)15-27(16-18-4-6-19(23)7-5-18)33(30,31)21-8-9-22(24-14-21)25-20-10-12-26(13-11-20)32(3,28)29/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H,24,25)
Definition date:	2014-10-08
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide

3U2

3U2
Name:	N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide
Formula:	C14 H19 N O4
SMILES:	O=C(NC1C(C(O)C(O)C(O)C1)C)c2ccccc2
InChi:	InChI=1S/C14H19NO4/c1-8-10(7-11(16)13(18)12(8)17)15-14(19)9-5-3-2-4-6-9/h2-6,8,10-13,16-18H,7H2,1H3,(H,15,19)/t8-,10+,11-,12-,13+/m1/s1
Definition date:	2014-10-29
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide

C1S

C1S
Name:	3-(prop-2-en-1-yldisulfanyl)-L-alanine
Formula:	C6 H11 N O2 S2
SMILES:	O=C(O)C(N)CSSCC=C
InChi:	InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1
Definition date:	2013-09-19
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	3-(prop-2-en-1-yldisulfanyl)-L-alanine

3A8

3A8
Name:	(4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
Formula:	C17 H13 N3 O2
SMILES:	O=C3c1c(c(nn1)c2ccccc2)C(N3)c4ccc(O)cc4
InChi:	InChI=1S/C17H13N3O2/c21-12-8-6-11(7-9-12)14-13-15(10-4-2-1-3-5-10)19-20-16(13)17(22)18-14/h1-9,14,21H,(H,18,22)(H,19,20)/t14-/m0/s1
Definition date:	2014-07-15
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	(4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

3EC

3EC
Name:	5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde
Formula:	C8 H11 N O2 S
SMILES:	O=Cc1oc(cc1)CSCCN
InChi:	InChI=1S/C8H11NO2S/c9-3-4-12-6-8-2-1-7(5-10)11-8/h1-2,5H,3-4,6,9H2
Definition date:	2014-08-11
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde

3G7

3G7
Name:	(3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
Formula:	C25 H29 Cl N4 O4
SMILES:	O=C(N2CCN(c1ccc(C(=O)C)cc1)CC2)CN4CCC(C(=O)Nc3ccc(O)c(Cl)c3)C4
InChi:	InChI=1S/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/m1/s1
Definition date:	2014-08-14
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	(3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide

3GG

3GG
Name:	1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea
Formula:	C14 H12 N6 O
SMILES:	O=C(Nc1ccccc1)Nc3ccc(c2nnnn2)cc3
InChi:	InChI=1S/C14H12N6O/c21-14(15-11-4-2-1-3-5-11)16-12-8-6-10(7-9-12)13-17-19-20-18-13/h1-9H,(H2,15,16,21)(H,17,18,19,20)
Definition date:	2014-08-14
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea

49C

49C
Name:	(1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one
Formula:	C19 H15 Cl O3 S
SMILES:	Clc4ccccc4SC1=C(O)CC3(OC1=O)c2ccccc2CC3
InChi:	InChI=1S/C19H15ClO3S/c20-14-7-3-4-8-16(14)24-17-15(21)11-19(23-18(17)22)10-9-12-5-1-2-6-13(12)19/h1-8,21H,9-11H2/t19-/m1/s1
Definition date:	2014-10-28
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	(1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one

50G

50G
Name:	DENDRON-D1
Formula:	C31 H50 N10 O18
SMILES:	OC1C(C(OC(O)C1O)n2nnc(c2)COCC(N)(COCc3nnn(c3)C4OC(CO)C(O)C(O)C4O)COCc5nnn(c5)C6OC(CO)C(O)C(O)C6O)CO
InChi:	InChI=1S/C31H50N10O18/c32-31(10-54-7-13-1-39(36-33-13)27-16(4-42)19(45)26(52)30(53)59-27,11-55-8-14-2-40(37-34-14)28-24(50)22(48)20(46)17(5-43)57-28)12-56-9-15-3-41(38-35-15)29-25(51)23(49)21(47)18(6-44)58-29/h1-3,16-30,42-53H,4-12,32H2/t16?,17-,18-,19?,20+,21+,22+,23+,24-,25-,26?,27?,28-,29-,30?/m1/s1
Definition date:	2014-08-29
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	6-[4-({2-amino-3-({1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1H-1,2,3-triazol-4-yl}methoxy)-2-[({1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1H-1,2,3-triazol-4-yl}methoxy)methyl]propoxy}methyl)-1H-1,2,3-triazol-1-yl]-5-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4-triol (non-preferred name)

2M9

2M9
Name:	8-methoxypyrene-1,3,6-trisulfonic acid
Formula:	C17 H12 O10 S3
SMILES:	O=S(=O)(O)c1cc(OC)c4c3c1ccc2c(cc(c(c23)cc4)S(=O)(=O)O)S(=O)(=O)O
InChi:	InChI=1S/C17H12O10S3/c1-27-12-6-13(28(18,19)20)9-4-5-11-15(30(24,25)26)7-14(29(21,22)23)10-3-2-8(12)16(9)17(10)11/h2-7H,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26)
Definition date:	2013-12-03
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	8-methoxypyrene-1,3,6-trisulfonic acid

4S0

4S0
Name:	DENDRON D2-1
Formula:	C49 H80 N10 O33
SMILES:	N[C](COCc1cn(nn1)C2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)(COCc4cn(nn4)[CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)COCc7cn(nn7)[CH]8O[CH](CO)[CH](O[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O)[CH](O)[CH]8O
InChi:	InChI=1S/C49H80N10O33/c50-49(13-81-10-16-1-57(54-51-16)43-34(75)31(72)40(22(7-63)84-43)90-46-37(78)28(69)25(66)19(4-60)87-46,14-82-11-17-2-58(55-52-17)44-35(76)32(73)41(23(8-64)85-44)91-47-38(79)29(70)26(67)20(5-61)88-47)15-83-12-18-3-59(56-53-18)45-36(77)33(74)42(24(9-65)86-45)92-48-39(80)30(71)27(68)21(6-62)89-48/h1-3,19-48,60-80H,4-15,50H2/t19-,20-,21?,22-,23-,24?,25+,26+,27?,28+,29+,30?,31-,32-,33?,34-,35+,36?,37+,38-,39?,40-,41-,42?,43?,44-,45?,46+,47+,48?,49-/m1/s1
Definition date:	2014-08-08
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[2-azanyl-3-[[1-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxy]-2-[[1-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

0O2

0O2
Name:	guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate)
Formula:	C10 H18 N5 O20 P5
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3OP(=O)(O)OP(=O)(O)O
InChi:	InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
Definition date:	2014-11-05
Last modified:	2014-11-05
Identifier:	guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate)

NF1

NF1
Name:	2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:	C18 H16 N4 O2 S
SMILES:	O=C3c1c2c(ccc1)cccc2C(=O)N3CCNCc4nnc(s4)C
InChi:	InChI=1S/C18H16N4O2S/c1-11-20-21-15(25-11)10-19-8-9-22-17(23)13-6-2-4-12-5-3-7-14(16(12)13)18(22)24/h2-7,19H,8-10H2,1H3
Definition date:	2013-12-04
Last modified:	2014-10-31
Release date:	2014-11-05
Identifier:	2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

NF6

NF6
Name:	6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:	C20 H21 N5 O2 S
SMILES:	O=C3c1c2c(c(N(C)C)cc1)cccc2C(=O)N3CCNCc4nnc(s4)C
InChi:	InChI=1S/C20H21N5O2S/c1-12-22-23-17(28-12)11-21-9-10-25-19(26)14-6-4-5-13-16(24(2)3)8-7-15(18(13)14)20(25)27/h4-8,21H,9-11H2,1-3H3
Definition date:	2013-12-04
Last modified:	2014-10-31
Release date:	2014-11-05
Identifier:	6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

G10

G10
Name:	(3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
Formula:	C27 H35 F2 N3 O7 S
SMILES:	FC3(F)C4C(OC(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)COC4OC3
InChi:	InChI=1S/C27H35F2N3O7S/c1-17(2)13-32(40(35,36)20-10-8-19(30)9-11-20)14-22(33)21(12-18-6-4-3-5-7-18)31-26(34)39-23-15-37-25-24(23)27(28,29)16-38-25/h3-11,17,21-25,33H,12-16,30H2,1-2H3,(H,31,34)/t21-,22+,23-,24-,25-/m0/s1
Definition date:	2014-08-07
Last modified:	2014-10-31
Release date:	2014-11-05
Identifier:	(3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

XDS

XDS
Name:	(5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione
Formula:	C6 H6 N4 O5
SMILES:	O=C2N=C1N(C(=O)NC1(OO)C(=O)N2)C
InChi:	InChI=1S/C6H6N4O5/c1-10-2-6(15-14,9-5(10)13)3(11)8-4(12)7-2/h14H,1H3,(H,9,13)(H,8,11,12)/t6-/m0/s1
Definition date:	2014-04-01
Last modified:	2014-10-24
Release date:	2014-10-29
Identifier:	(5S)-5-hydroperoxy-9-methyl-5,7-dihydro-1H-purine-2,6,8(9H)-trione

PO6

PO6
Name:	2-phenoxyacetamide
Formula:	C8 H9 N O2
SMILES:	O=C(N)COc1ccccc1
InChi:	InChI=1S/C8H9NO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
Definition date:	2012-07-19
Last modified:	2014-10-24
Release date:	2014-10-29
Identifier:	2-phenoxyacetamide

R5T

R5T
Name:	tert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}carbamate
Formula:	C16 H20 N4 O4
SMILES:	O=C(OC(C)(C)C)NC(c1ccc(cc1)n2nccc2)C(=O)NO
InChi:	InChI=1S/C16H20N4O4/c1-16(2,3)24-15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21)/t13-/m0/s1
Definition date:	2014-09-05
Last modified:	2014-10-24
Release date:	2014-10-29
Identifier:	tert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}carbamate

R5V

R5V
Name:	N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide
Formula:	C16 H20 N4 O3
SMILES:	O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)C(C)(C)C
InChi:	InChI=1S/C16H20N4O3/c1-16(2,3)15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21)/t13-/m1/s1
Definition date:	2014-09-05
Last modified:	2014-10-24
Release date:	2014-10-29
Identifier:	N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide

R5X

R5X
Name:	3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
Formula:	C18 H17 N5 O3
SMILES:	O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)c3cccc(N)c3
InChi:	InChI=1S/C18H17N5O3/c19-14-4-1-3-13(11-14)17(24)21-16(18(25)22-26)12-5-7-15(8-6-12)23-10-2-9-20-23/h1-11,16,26H,19H2,(H,21,24)(H,22,25)/t16-/m1/s1
Definition date:	2014-09-12
Last modified:	2014-10-24
Release date:	2014-10-29
Identifier:	3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide

883

883
Name:	1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea
Formula:	C19 H16 F N7 O
SMILES:	Fc4cc(c1cc3nc(NC(=O)NCC)nc3c(c1)c2ncccn2)cnc4
InChi:	InChI=1S/C19H16FN7O/c1-2-22-19(28)27-18-25-15-8-11(12-6-13(20)10-21-9-12)7-14(16(15)26-18)17-23-4-3-5-24-17/h3-10H,2H2,1H3,(H3,22,25,26,27,28)
Definition date:	2014-04-01
Last modified:	2014-10-24
Release date:	2014-10-29
Identifier:	1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea

2SU

2SU
Name:	alpha-(fluoromethyl)-D-tryptophan
Formula:	C12 H13 F N2 O2
SMILES:	O=C(O)C(N)(CF)Cc2c1ccccc1nc2
InChi:	InChI=1S/C12H13FN2O2/c13-7-12(14,11(16)17)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,15H,5,7,14H2,(H,16,17)/t12-/m0/s1
Definition date:	2014-01-24
Last modified:	2014-10-24
Release date:	2014-10-29
Identifier:	alpha-(fluoromethyl)-D-tryptophan

2UG

2UG
Name:	4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine
Formula:	C17 H17 N7
SMILES:	n1c(ccnc1Nc2ccncc2)c3cnc(nc3CC4CC4)N
InChi:	InChI=1S/C17H17N7/c18-16-21-10-13(15(23-16)9-11-1-2-11)14-5-8-20-17(24-14)22-12-3-6-19-7-4-12/h3-8,10-11H,1-2,9H2,(H2,18,21,23)(H,19,20,22,24)
Definition date:	2014-05-08
Last modified:	2014-10-24
Release date:	2014-10-29
Identifier:	4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine

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