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FFB

FFB
Name:	N-(2,3,4,5,6-PENTAFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE
Formula:	C14 H9 F5 N2 O3 S
SMILES:	c1cc(ccc1C(=O)NCc2c(c(c(c(c2F)F)F)F)F)S(N)(=O)=O
InChi:	InChI=1S/C14H9F5N2O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-21-14(22)6-1-3-7(4-2-6)25(20,23)24/h1-4H,5H2,(H,21,22)(H2,20,23,24)
Definition date:	2000-10-30
Last modified:	2018-04-18
Identifier:	N-[(pentafluorophenyl)methyl]-4-sulfamoylbenzamide

1MA

1MA
Name:	6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE
Formula:	C11 H16 N5 O7 P
SMILES:	P(=O)(O)(O)OCC1OC(C(C1O)O)n2cnc3C(=N)N(C)C=Nc23
InChi:	InChI=1S/C11H16N5O7P/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11-12,17-18H,2H2,1H3,(H2,19,20,21)/b12-9-/t5-,7-,8-,11-/m1/s1
Definition date:	1999-07-08
Last modified:	2018-04-17
Identifier:	1-methyladenosine 5'-(dihydrogen phosphate)

HV9

HV9
Name:	4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide
Formula:	C18 H20 F3 N5 O3 S
SMILES:	Cc1ccc(cc1)S(=O)(=O)NC(=O)NC3CCN(c2nccc(n2)C(F)(F)F)CC3
InChi:	InChI=1S/C18H20F3N5O3S/c1-12-2-4-14(5-3-12)30(28,29)25-17(27)23-13-7-10-26(11-8-13)16-22-9-6-15(24-16)18(19,20)21/h2-6,9,13H,7-8,10-11H2,1H3,(H2,23,25,27)
Definition date:	2017-04-20
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide

88U

88U
Name:	N-(4-methoxyphenyl)-N,2-dimethyl-quinazolin-4-amine
Formula:	C17 H17 N3 O
SMILES:	COc1ccc(cc1)N(C)c2nc(C)nc3ccccc23
InChi:	InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3
Definition date:	2017-05-18
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	~{N}-(4-methoxyphenyl)-~{N},2-dimethyl-quinazolin-4-amine

890

890
Name:	4-[(3-azanyl-4-methoxy-phenyl)-methyl-amino]chromen-2-one
Formula:	C17 H16 N2 O3
SMILES:	COc1ccc(cc1N)N(C)C2=CC(=O)Oc3ccccc23
InChi:	InChI=1S/C17H16N2O3/c1-19(11-7-8-16(21-2)13(18)9-11)14-10-17(20)22-15-6-4-3-5-12(14)15/h3-10H,18H2,1-2H3
Definition date:	2017-05-18
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	4-[(3-azanyl-4-methoxy-phenyl)-methyl-amino]chromen-2-one

9RZ

9RZ
Name:	3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide
Formula:	C26 H31 N5 O5
SMILES:	CO[CH]1CCCN(C1)C(=O)c2n[nH]c3cc(O)c(cc23)C(=O)N(C)c4ccc(cc4)N5CCOCC5
InChi:	InChI=1S/C26H31N5O5/c1-29(17-5-7-18(8-6-17)30-10-12-36-13-11-30)25(33)21-14-20-22(15-23(21)32)27-28-24(20)26(34)31-9-3-4-19(16-31)35-2/h5-8,14-15,19,32H,3-4,9-13,16H2,1-2H3,(H,27,28)/t19-/m0/s1
Definition date:	2017-07-05
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide

QC2

QC2
Name:	2-[5-(3-hydroxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
Formula:	C15 H11 N3 O3
SMILES:	O=C(O)c1ccnc(c1)n2nccc2c3cc(O)ccc3
InChi:	InChI=1S/C15H11N3O3/c19-12-3-1-2-10(8-12)13-5-7-17-18(13)14-9-11(15(20)21)4-6-16-14/h1-9,19H,(H,20,21)
Definition date:	2018-02-20
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	2-[5-(3-hydroxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid

RFH

RFH
Name:	(1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate
Formula:	C43 H58 N4 O13
SMILES:	O=C(N)C(=[C@H][C@H]=[C@H]C(C)C(O)C(C)C(C(C)C(C(C)C(C=COC1(C(c2c(O1)c(c(c3c2C(=O)C(=C(O)C3=O)[C@H]=NN4CCN(CC4)C)O)C)=O)C)OC)OC(=O)C)O)C
InChi:	InChI=1S/C43H58N4O13/c1-21(12-11-13-22(2)42(44)56)33(49)24(4)34(50)25(5)39(59-27(7)48)23(3)29(57-10)14-19-58-43(8)41(55)32-30-31(35(51)26(6)40(32)60-43)38(54)37(53)28(36(30)52)20-45-47-17-15-46(9)16-18-47/h11-14,19-21,23-25,29,33-34,39,49-51,53H,15-18H2,1-10H3,(H2,44,56)/b12-11+,19-14+,22-13+,45-20+/t21-,23+,24+,25+,29-,33-,34+,39+,43-/m0/s1
Definition date:	2018-01-25
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	(1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate

B7E

B7E
Name:	compound 28
Formula:	C22 H26 N4 O2
SMILES:	CO[CH]1CC[C]2(C[CH]1C)Cc3ccc(cc3[C]24COC(=N4)N)c5cncnc5
InChi:	InChI=1S/C22H26N4O2/c1-14-8-21(6-5-19(14)27-2)9-16-4-3-15(17-10-24-13-25-11-17)7-18(16)22(21)12-28-20(23)26-22/h3-4,7,10-11,13-14,19H,5-6,8-9,12H2,1-2H3,(H2,23,26)/t14-,19-,21-,22-/m0/s1
Definition date:	2017-09-20
Last modified:	2018-04-13
Release date:	2018-04-18

B7T

B7T
Name:	(1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine
Formula:	C23 H27 N3 O2
SMILES:	CO[CH]1CC[C]2(CC1)Cc3ccc(cc3[C]24COC(=N4)N)c5cncc(C)c5
InChi:	InChI=1S/C23H27N3O2/c1-15-9-18(13-25-12-15)16-3-4-17-11-22(7-5-19(27-2)6-8-22)23(20(17)10-16)14-28-21(24)26-23/h3-4,9-10,12-13,19H,5-8,11,14H2,1-2H3,(H2,24,26)/t19-,22-,23-/m0/s1
Definition date:	2017-09-20
Last modified:	2018-04-13
Release date:	2018-04-18

FTU

FTU
Name:	5-fluorotubercidin
Formula:	C11 H13 F N4 O4
SMILES:	Nc1ncnc2n(cc(F)c12)[CH]3O[CH](CO)[CH](O)[CH]3O
InChi:	InChI=1S/C11H13FN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
Definition date:	2018-03-24
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	(2~{R},3~{R},4~{S},5~{R})-2-(4-azanyl-5-fluoranyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C7V

C7V
Name:	4-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indazol-3-yl)-1,2-oxazole-5-carboxamide
Formula:	C20 H15 F3 N4 O2
SMILES:	c1cc(C(F)(F)F)ccc1Cn3nc(NC(=O)c2oncc2C)c4ccccc34
InChi:	InChI=1S/C20H15F3N4O2/c1-12-10-24-29-17(12)19(28)25-18-15-4-2-3-5-16(15)27(26-18)11-13-6-8-14(9-7-13)20(21,22)23/h2-10H,11H2,1H3,(H,25,26,28)
Definition date:	2017-09-18
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	4-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indazol-3-yl)-1,2-oxazole-5-carboxamide

S18

S18
Name:	[N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](azido)copper
Formula:	C26 H37 Cu N9 O2 S
SMILES:	[Cu]N=[N+]=[NH-].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4
InChi:	InChI=1S/C26H36N6O2S.Cu.HN3/c33-24(10-2-1-9-23-25-22(19-35-23)30-26(34)31-25)29-15-18-32(16-11-20-7-3-5-13-27-20)17-12-21-8-4-6-14-28-21
Definition date:	2017-05-02
Last modified:	2018-04-13
Release date:	2018-04-18

9EK

9EK
Name:	~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide
Formula:	C24 H27 N5 O4
SMILES:	CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCC3)c4ccc(cc4)N5CCOCC5
InChi:	InChI=1S/C24H27N5O4/c1-27(16-4-6-17(7-5-16)28-10-12-33-13-11-28)23(31)19-14-18-20(15-21(19)30)25-26-22(18)24(32)29-8-2-3-9-29/h4-7,14-15,30H,2-3,8-13H2,1H3,(H,25,26)
Definition date:	2017-05-12
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide

9ET

9ET
Name:	Murrayamine-I
Formula:	C20 H19 N O4
SMILES:	CC(=O)OC[C]1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1
InChi:	InChI=1S/C20H19NO4/c1-11-8-16-14-5-4-13(23)9-17(14)21-18(16)15-6-7-20(3,25-19(11)15)10-24-12(2)22/h4-9,21,23H,10H2,1-3H3/t20-/m1/s1
Definition date:	2017-05-15
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	[(3~{R})-3,5-dimethyl-9-oxidanyl-11~{H}-pyrano[3,2-a]carbazol-3-yl]methyl ethanoate

S31

S31
Name:	[N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}propyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](azido)(hydroxy)copper
Formula:	C27 H39 Cu N9 O3 S
SMILES:	O.[Cu]N=[N+]=[NH-].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4
InChi:	InChI=1S/C27H38N6O2S.Cu.HN3.H2O/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22
Definition date:	2017-05-02
Last modified:	2018-04-13
Release date:	2018-04-18

S32

S32
Name:	[N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}propyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydroxy)copper
Formula:	C27 H38 Cu N6 O3 S
SMILES:	O=C1NC2CSC(C2N1)CCCCC(NCCCN45CCc3ccccn3[Cu]4(n6c(CC5)cccc6)O)=O
InChi:	InChI=1S/C27H38N6O2S.Cu.H2O/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22
Definition date:	2017-05-02
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	[N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}propyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydroxy)copper

8V6

8V6
Name:	(2Z,4E)-3-methyl-5-[(1S,4S)-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
Formula:	C25 H30 O4
SMILES:	Cc1ccc(cc1)C#CCO[CH]2CC(C)(C)[C](O)(C=CC(C)=CC(O)=O)C(=C2)C
InChi:	InChI=1S/C25H30O4/c1-18-8-10-21(11-9-18)7-6-14-29-22-16-20(3)25(28,24(4,5)17-22)13-12-19(2)15-23(26)27/h8-13,15-16,22,28H,14,17H2,1-5H3,(H,26,27)/b13-12+,19-15-/t22-,25-/m1/s1
Definition date:	2017-10-03
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	(2~{Z},4~{E})-3-methyl-5-[(1~{S},4~{S})-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid

8WU

8WU
Name:	(E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one
Formula:	C22 H22 O5
SMILES:	COc1ccc(C=CC(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1O
InChi:	InChI=1S/C22H22O5/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)17(23)8-5-14-6-9-20(26-4)18(24)13-14/h5-13,24H,1-4H3/b8-5+
Definition date:	2017-10-19
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	(~{E})-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one

BQZ

BQZ
Name:	galactinol
Formula:	C12 H22 O11
SMILES:	OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1
Definition date:	2017-10-12
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	(1~{S},2~{R},4~{S},5~{S})-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol

D57

D57
Name:	dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate
Formula:	C22 H22 N2 O6
SMILES:	COC(c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2Cc3ccccc3)=O
InChi:	InChI=1S/C22H22N2O6/c1-29-21(27)19-15(20(22(28)30-2)17(26)12-16(19)25)8-9-18-23-10-11-24(18)13-14-6-4-3-5-7-14/h3-7,10-12,25-26H,8-9,13H2,1-2H3
Definition date:	2017-10-18
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate

8EU

8EU
Name:	ethyl-[(4-nitrophenyl)methoxy]phosphinic acid
Formula:	C9 H12 N O5 P
SMILES:	CC[P](O)(=O)OCc1ccc(cc1)[N+]([O-])=O
InChi:	InChI=1S/C9H12NO5P/c1-2-16(13,14)15-7-8-3-5-9(6-4-8)10(11)12/h3-6H,2,7H2,1H3,(H,13,14)
Definition date:	2017-06-21
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	ethyl-[(4-nitrophenyl)methoxy]phosphinic acid

V2C

V2C
Name:	methyl 3-chloro-2-(2-(1-(2-ethoxybenzyl)-1 H-imidazol-2-yl)ethyl)-4,6-dihydroxybenzoate
Formula:	C22 H23 Cl N2 O5
SMILES:	Oc1cc(O)c(c(c1C(=O)OC)CCc2nccn2Cc3ccccc3OCC)Cl
InChi:	InChI=1S/C22H23ClN2O5/c1-3-30-18-7-5-4-6-14(18)13-25-11-10-24-19(25)9-8-15-20(22(28)29-2)16(26)12-17(27)21(15)23/h4-7,10-12,26-27H,3,8-9,13H2,1-2H3
Definition date:	2017-08-28
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	methyl 3-chloro-2-(2-{1-[(2-ethoxyphenyl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate

VC4

VC4
Name:	methyl 2-[2-(2-benzylpyridin-3-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
Formula:	C22 H20 Cl N O4
SMILES:	Oc1cc(O)c(c(c1C(=O)OC)CCc3c(Cc2ccccc2)nccc3)Cl
InChi:	InChI=1S/C22H20ClNO4/c1-28-22(27)20-16(21(23)19(26)13-18(20)25)10-9-15-8-5-11-24-17(15)12-14-6-3-2-4-7-14/h2-8,11,13,25-26H,9-10,12H2,1H3
Definition date:	2017-08-28
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	methyl 2-[2-(2-benzylpyridin-3-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate

E5Q

E5Q
Name:	3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol
Formula:	C17 H16 N2 O3
SMILES:	Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3cccnc3
InChi:	InChI=1S/C17H16N2O3/c1-10-16(11(2)22-19-10)13-6-14(8-15(20)7-13)17(21)12-4-3-5-18-9-12/h3-9,17,20-21H,1-2H3/t17-/m0/s1
Definition date:	2018-02-20
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol

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