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HJ5

HJ5
Name:	[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium
Formula:	C24 H32 N3 O4 P
SMILES:	[NH3+][CH](CCc1ccccc1)[P](O)(=O)C[CH](CC#C)C(=O)N[CH](Cc2ccccc2)C([NH3+])=O
InChi:	InChI=1S/C24H30N3O4P/c1-2-9-20(17-32(30,31)22(25)15-14-18-10-5-3-6-11-18)24(29)27-21(23(26)28)16-19-12-7-4-8-13-19/h1,3-8,10-13,20-22H,9,14-17,25H2,(H2,26,28)(H,27,29)(H,30,31)/p+2/t20-,21+,22-/m1/s1
Definition date:	2018-12-07
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium

HLV

HLV
Name:	2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine
Formula:	C14 H13 N O2
SMILES:	c12cc(ccc1oc3c2cccc3)OCCN
InChi:	InChI=1S/C14H13NO2/c15-7-8-16-10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14/h1-6,9H,7-8,15H2
Definition date:	2018-07-12
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine

HMJ

HMJ
Name:	2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine
Formula:	C16 H17 N O2
SMILES:	c1c(OCCN(C)C)ccc3c1c2c(cccc2)o3
InChi:	InChI=1S/C16H17NO2/c1-17(2)9-10-18-12-7-8-16-14(11-12)13-5-3-4-6-15(13)19-16/h3-8,11H,9-10H2,1-2H3
Definition date:	2018-07-12
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine

HMV

HMV
Name:	2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine
Formula:	C16 H18 N2 O
SMILES:	c1c(ccc3c1c2ccccc2n3)OCCN(C)C
InChi:	InChI=1S/C16H18N2O/c1-18(2)9-10-19-12-7-8-16-14(11-12)13-5-3-4-6-15(13)17-16/h3-8,11,17H,9-10H2,1-2H3
Definition date:	2018-07-12
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine

SO5

SO5
Name:	(2~{R})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethoxy]-1-oxidanylidene-propane-2-sulfonic acid
Formula:	C24 H40 N7 O21 P3 S
SMILES:	O=S(=O)(O)C(C)C(=O)OCCNC(CCNC(=O)C(C(C)(COP(O)(=O)OP(O)(=O)OCC3OC(n1cnc2c1ncnc2N)C(C3OP(O)(O)=O)O)C)O)=O
InChi:	InChI=1S/C24H40N7O21P3S/c1-12(56(44,45)46)23(36)47-7-6-26-14(32)4-5-27-21(35)18(34)24(2,3)9-49-55(42,43)52-54(40,41)48-8-13-17(51-53(37,38)39)16(33)22(50-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,33-34H,4-9H2,1-3H3,(H,26,32)(H,27,35)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)(H,44,45,46)/t12-,13-,16-,17-,18+,22-/m1/s1
Definition date:	2018-12-03
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	(3S,5R,9R,20R)-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-10,14,19-trioxo-2,4,6,18-tetraoxa-11,15-diaza-3,5-diphosphahenicosane-20-sulfonic acid 3,5-dioxide (non-preferred name)

9QO

9QO
Name:	5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
Formula:	C21 H28 N8 O2
SMILES:	c1(nc(c(c(N)n1)c2cccc(c2)OCCCOc3c(CC)nc(nc3N)N)CC)N
InChi:	InChI=1S/C21H28N8O2/c1-3-14-16(18(22)28-20(24)26-14)12-7-5-8-13(11-12)30-9-6-10-31-17-15(4-2)27-21(25)29-19(17)23/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29)
Definition date:	2018-06-21
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine

9QR

9QR
Name:	5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
Formula:	C21 H28 N8 O2
SMILES:	n1c(c(c(nc1N)CC)OCCCOc3ccc(c2c(N)nc(nc2CC)N)cc3)N
InChi:	InChI=1S/C21H28N8O2/c1-3-14-16(18(22)28-20(24)26-14)12-6-8-13(9-7-12)30-10-5-11-31-17-15(4-2)27-21(25)29-19(17)23/h6-9H,3-5,10-11H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29)
Definition date:	2018-06-21
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine

9S6

9S6
Name:	3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
Formula:	C30 H36 N2 O2
SMILES:	CC(C)N1CCN(CC1)c2ccc(cc2)C(c3cccc(O)c3)=C(CCCO)c4ccccc4
InChi:	InChI=1S/C30H36N2O2/c1-23(2)31-17-19-32(20-18-31)27-15-13-25(14-16-27)30(26-10-6-11-28(34)22-26)29(12-7-21-33)24-8-4-3-5-9-24/h3-6,8-11,13-16,22-23,33-34H,7,12,17-21H2,1-2H3/b30-29+
Definition date:	2018-07-05
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol

BHW

BHW
Name:	Coumermycin A1
Formula:	C55 H59 N5 O20
SMILES:	CO[CH]1[CH](OC(=O)c2[nH]c(C)cc2)[CH](O)[CH](Oc3ccc4C(=C(NC(=O)c5[nH]cc(C(=O)NC6=C(O)c7ccc(O[CH]8OC(C)(C)[CH](OC)[CH](OC(=O)c9[nH]c(C)cc9)[CH]8O)c(C)c7OC6=O)c5C)C(=O)Oc4c3C)O)OC1(C)C
InChi:	InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1
Definition date:	2017-10-04
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	[(3~{R},4~{S},5~{R},6~{R})-3-methoxy-6-[3-[[5-[[7-[(2~{R},3~{R},4~{S},5~{R})-5-methoxy-6,6-dimethyl-4-[(5-methyl-1~{H}-pyrrol-2-yl)carbonyloxy]-3-oxidanyl-oxan-2-yl]oxy-8-methyl-4-oxidanyl-2-oxidanylidene-chromen-3-yl]carbamoyl]-4-methyl-1~{H}-pyrrol-3-yl]carbonylamino]-8-methyl-4-oxidanyl-2-oxidanylidene-chromen-7-yl]oxy-2,2-dimethyl-5-oxidanyl-oxan-4-yl] 5-methyl-1~{H}-pyrrole-2-carboxylate

EJQ

EJQ
Name:	~{N}-(4-fluorophenyl)-2-pyrrolidin-1-yl-ethanamide
Formula:	C12 H15 F N2 O
SMILES:	Fc1ccc(NC(=O)CN2CCCC2)cc1
InChi:	InChI=1S/C12H15FN2O/c13-10-3-5-11(6-4-10)14-12(16)9-15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H,14,16)
Definition date:	2018-03-23
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	~{N}-(4-fluorophenyl)-2-pyrrolidin-1-yl-ethanamide

ELK

ELK
Name:	~{N}-(3-methoxy-4-methyl-phenyl)-4-(4-methoxy-2-oxidanylidene-3~{H}-benzimidazol-1-yl)piperidine-1-carboxamide
Formula:	C22 H26 N4 O4
SMILES:	COc1cc(NC(=O)N2CCC(CC2)N3C(=O)Nc4c(OC)cccc34)ccc1C
InChi:	InChI=1S/C22H26N4O4/c1-14-7-8-15(13-19(14)30-3)23-21(27)25-11-9-16(10-12-25)26-17-5-4-6-18(29-2)20(17)24-22(26)28/h4-8,13,16H,9-12H2,1-3H3,(H,23,27)(H,24,28)
Definition date:	2018-03-27
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	~{N}-(3-methoxy-4-methyl-phenyl)-4-(4-methoxy-2-oxidanylidene-3~{H}-benzimidazol-1-yl)piperidine-1-carboxamide

ENZ

ENZ
Name:	(4~{R})-5-methyl-4-phenyl-2-pyridin-2-yl-pyrazolidin-3-one
Formula:	C15 H15 N3 O
SMILES:	C[CH]1NN(C(=O)[CH]1c2ccccc2)c3ccccn3
InChi:	InChI=1S/C15H15N3O/c1-11-14(12-7-3-2-4-8-12)15(19)18(17-11)13-9-5-6-10-16-13/h2-11,14,17H,1H3/t11-,14+/m1/s1
Definition date:	2018-04-03
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	(4~{R})-5-methyl-4-phenyl-2-pyridin-2-yl-pyrazolidin-3-one

EO8

EO8
Name:	4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic acid
Formula:	C15 H9 N O7
SMILES:	OC(=O)c1ccccc1C(=O)c2ccc(C(O)=O)c(c2)[N+]([O-])=O
InChi:	InChI=1S/C15H9NO7/c17-13(9-3-1-2-4-10(9)14(18)19)8-5-6-11(15(20)21)12(7-8)16(22)23/h1-7H,(H,18,19)(H,20,21)
Definition date:	2018-04-03
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic acid

KGJ

KGJ
Name:	[1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium
Formula:	C24 H39 N9 O19 P3
SMILES:	n1c(c2c(nc1)n(cn2)C3OC(C(C3O)OP(=O)(O)O)COP(OP(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)/C(C)=[N+]([O-])[O-])(O)=O)(O)=O)N
InChi:	InChI=1S/C24H39N9O19P3/c1-12(33(39)40)21(37)28-7-6-26-14(34)4-5-27-22(38)18(36)24(2,3)9-49-55(46,47)52-54(44,45)48-8-13-17(51-53(41,42)43)16(35)23(50-13)32-11-31-15-19(25)29-10-30-20(15)32/h10-11,13,16-18,23,35-36H,4-9H2,1-3H3,(H9-,25,26,27,28,29,30,34,37,38,39,40,41,42,43,44,45,46,47)/q-1/t13-,16-,17-,18+,23-/m1/s1
Definition date:	2018-12-03
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	[(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-20-(dioxido-lambda~5~-azanylidene)-3,5,9-trihydroxy-8,8,20-trimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-11,15,18-triaza-3lambda~5~,5lambda~5~-diphosphaicos-1-yl]oxidanide (non-preferred name)

KOY

KOY
Name:	5'-O-{3-[3-(2-carboxyphenyl)-3-oxopropyl]phenyl}adenosine
Formula:	C26 H25 N5 O7
SMILES:	c12n(cnc1c(ncn2)N)C5OC(COc4cc(CCC(c3c(C(O)=O)cccc3)=O)ccc4)C(O)C5O
InChi:	InChI=1S/C26H25N5O7/c27-23-20-24(29-12-28-23)31(13-30-20)25-22(34)21(33)19(38-25)11-37-15-5-3-4-14(10-15)8-9-18(32)16-6-1-2-7-17(16)26(35)36/h1-7,10,12-13,19,21-22,25,33-34H,8-9,11H2,(H,35,36)(H2,27,28,29)/t19-,21-,22-,25-/m1/s1
Definition date:	2019-01-03
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	5'-O-{3-[3-(2-carboxyphenyl)-3-oxopropyl]phenyl}adenosine

GQB

GQB
Name:	~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide
Formula:	C17 H16 N4 O S
SMILES:	NC1=[SH]c2cc(CNC(=O)c3[nH]c4ccccc4c3)ccc2N1
InChi:	InChI=1S/C17H16N4OS/c18-17-21-13-6-5-10(7-15(13)23-17)9-19-16(22)14-8-11-3-1-2-4-12(11)20-14/h1-8,20-21,23H,9,18H2,(H,19,22)
Definition date:	2018-10-03
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide

GQY

GQY
Name:	2-methoxy-4-morpholin-4-yl-aniline
Formula:	C11 H16 N2 O2
SMILES:	COc1cc(ccc1N)N2CCOCC2
InChi:	InChI=1S/C11H16N2O2/c1-14-11-8-9(2-3-10(11)12)13-4-6-15-7-5-13/h2-3,8H,4-7,12H2,1H3
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	2-methoxy-4-morpholin-4-yl-aniline

GRV

GRV
Name:	2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide
Formula:	C13 H17 N3 O
SMILES:	CC(C)CNC(=O)c1n2ccccc2nc1C
InChi:	InChI=1S/C13H17N3O/c1-9(2)8-14-13(17)12-10(3)15-11-6-4-5-7-16(11)12/h4-7,9H,8H2,1-3H3,(H,14,17)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide

GTJ

GTJ
Name:	~{N}-(1-propylbenzimidazol-2-yl)propanamide
Formula:	C13 H17 N3 O
SMILES:	CCCn1c(NC(=O)CC)nc2ccccc12
InChi:	InChI=1S/C13H17N3O/c1-3-9-16-11-8-6-5-7-10(11)14-13(16)15-12(17)4-2/h5-8H,3-4,9H2,1-2H3,(H,14,15,17)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	~{N}-(1-propylbenzimidazol-2-yl)propanamide

GUG

GUG
Name:	~{N}-propan-2-ylquinoline-2-carboxamide
Formula:	C13 H14 N2 O
SMILES:	CC(C)NC(=O)c1ccc2ccccc2n1
InChi:	InChI=1S/C13H14N2O/c1-9(2)14-13(16)12-8-7-10-5-3-4-6-11(10)15-12/h3-9H,1-2H3,(H,14,16)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	~{N}-propan-2-ylquinoline-2-carboxamide

GUV

GUV
Name:	1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
Formula:	C13 H14 N4 O
SMILES:	CNC(=O)Nc1cccc(c1)c2ccnc(C)n2
InChi:	InChI=1S/C13H14N4O/c1-9-15-7-6-12(16-9)10-4-3-5-11(8-10)17-13(18)14-2/h3-8H,1-2H3,(H2,14,17,18)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea

GV4

GV4
Name:	2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide
Formula:	C9 H12 N4 O
SMILES:	Cn1nc(C)c(NC(=O)CC#N)c1C
InChi:	InChI=1S/C9H12N4O/c1-6-9(7(2)13(3)12-6)11-8(14)4-5-10/h4H2,1-3H3,(H,11,14)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide

GWA

GWA
Name:	~{N}-(3-acetamidophenyl)-2-methoxy-ethanamide
Formula:	C11 H14 N2 O3
SMILES:	COCC(=O)Nc1cccc(NC(C)=O)c1
InChi:	InChI=1S/C11H14N2O3/c1-8(14)12-9-4-3-5-10(6-9)13-11(15)7-16-2/h3-6H,7H2,1-2H3,(H,12,14)(H,13,15)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	~{N}-(3-acetamidophenyl)-2-methoxy-ethanamide

JN2

JN2
Name:	3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide
Formula:	C19 H20 F N O6
SMILES:	OC[CH]1O[CH](NC(=O)c2cccc(c2)c3ccc(F)cc3)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C19H20FNO6/c20-13-6-4-10(5-7-13)11-2-1-3-12(8-11)18(26)21-19-17(25)16(24)15(23)14(9-22)27-19/h1-8,14-17,19,22-25H,9H2,(H,21,26)/t14-,15-,16+,17-,19-/m1/s1
Definition date:	2019-03-13
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide

FJM

FJM
Name:	(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(8-phenyloctyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
Formula:	C36 H62 N2 O10
SMILES:	C1(O)C(OC(C(C1O)O)OCC(C(C(CCCC(=O)NCCCCCCCCc2ccccc2)O)O)NC(=O)CCCCCCC)CO
InChi:	InChI=1S/C36H62N2O10/c1-2-3-4-7-14-21-31(42)38-27(25-47-36-35(46)34(45)33(44)29(24-39)48-36)32(43)28(40)20-16-22-30(41)37-23-15-9-6-5-8-11-17-26-18-12-10-13-19-26/h10,12-13,18-19,27-29,32-36,39-40,43-46H,2-9,11,14-17,20-25H2,1H3,(H,37,41)(H,38,42)/t27-,28+,29+,32-,33-,34-,35+,36-/m0/s1
Definition date:	2018-04-05
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(8-phenyloctyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)

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