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4NB

4NB
Name:	4-NITROBENZOIC ACID
Formula:	C7 H5 N O4
SMILES:	O=[N+]([O-])c1ccc(C(=O)O)cc1
InChi:	InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
Synonyms:	PARA NITROBENZOIC ACID
Definition date:	2003-07-24
Last modified:	2020-06-17
Identifier:	4-nitrobenzoic acid

4O6

4O6
Name:	(E)-2-(4-chlorophenyl)-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}ethenesulfonamide
Formula:	C19 H24 Cl N3 O5 S
SMILES:	O=C(N1CCOCC1)C(N3C(=O)C(NS(=O)(=O)C=Cc2ccc(Cl)cc2)CC3)C
InChi:	InChI=1S/C19H24ClN3O5S/c1-14(18(24)22-9-11-28-12-10-22)23-8-6-17(19(23)25)21-29(26,27)13-7-15-2-4-16(20)5-3-15/h2-5,7,13-14,17,21H,6,8-12H2,1H3/b13-7+/t14-,17-/m0/s1
Synonyms:	GTC000406
Definition date:	2015-02-13
Last modified:	2020-06-17
Release date:	2015-09-30
Identifier:	(E)-2-(4-chlorophenyl)-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}ethenesulfonamide

4O7

4O7
Name:	(5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,1 5-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol
Formula:	C28 H30 N4 O3
SMILES:	O1C2n6c4c3n(C1(C(C(C2)NC)OC)C)c8c(c3C7C(c4c5ccccc56)C(NC7)O)cccc8
InChi:	InChI=1S/C28H30N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,16-17,20,23,26-27,29-30,33H,12-13H2,1-3H3/t16-,17-,20-,23-,26-,27-,28+/m1/s1
Synonyms:	staurosporine
Definition date:	2015-04-27
Last modified:	2020-06-17
Release date:	2016-03-09
Identifier:	(5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol

4OP

4OP
Name:	(2S,4S)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium
Formula:	C7 H14 N O3
SMILES:	O=C(O)C1[N+](C)(C)CC(O)C1
InChi:	InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6-/m1/s1
Synonyms:	CIS-4OH-D-PROLINE BETAINE
Definition date:	2013-01-30
Last modified:	2020-06-17
Release date:	2013-02-08
Identifier:	(2R,4R)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium

R18

R18
Name:	(17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE
Formula:	C19 H24 O2
SMILES:	O=C4C=C3C(=C2C=CC1(C(CCC1(O)C)C2CC3)C)CC4
InChi:	InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
Synonyms:	METHYLTRIENOLONE
Definition date:	2000-06-15
Last modified:	2020-06-17
Identifier:	(17beta)-17-hydroxy-17-methylestra-4,9,11-trien-3-one

4P4

4P4
Name:	8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide
Formula:	C22 H20 F N5 O2
SMILES:	c1c(F)cccc1c5nc2c(c(cnc2N)C(NC4CN(C(=O)C3CC3)C4)=O)cc5
InChi:	InChI=1S/C22H20FN5O2/c23-14-3-1-2-13(8-14)18-7-6-16-17(9-25-20(24)19(16)27-18)21(29)26-15-10-28(11-15)22(30)12-4-5-12/h1-3,6-9,12,15H,4-5,10-11H2,(H2,24,25)(H,26,29)
Synonyms:	GNE-495
Definition date:	2015-04-30
Last modified:	2020-06-17
Release date:	2015-09-02
Identifier:	8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide

4P6

4P6
Name:	(3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
Formula:	C15 H14 N2 S
SMILES:	c1cncc(c1)C=2/C(CCCN=2)=C/c3cccs3
InChi:	InChI=1S/C15H14N2S/c1-5-13(11-16-7-1)15-12(4-2-8-17-15)10-14-6-3-9-18-14/h1,3,5-7,9-11H,2,4,8H2/b12-10+
Synonyms:	2-thiophenylmethylene anabaseine
Definition date:	2015-04-30
Last modified:	2020-06-17
Release date:	2015-05-13
Identifier:	(3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine

4P7

4P7
Name:	(3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
Formula:	C15 H15 N3
SMILES:	c1cc(cnc1)C=3C(=Cc2ccnc2)CCCN=3
InChi:	InChI=1S/C15H15N3/c1-4-14(11-16-6-1)15-13(3-2-7-18-15)9-12-5-8-17-10-12/h1,4-6,8-11,17H,2-3,7H2/b13-9+
Synonyms:	3-pyrrolylmethylene anabaseine
Definition date:	2015-04-30
Last modified:	2020-06-17
Release date:	2015-05-13
Identifier:	(3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine

5WN

5WN
Name:	3-[(sulfamoylamino)methyl]-1-benzothiophene
Formula:	C9 H10 N2 O2 S2
SMILES:	N[S](=O)(=O)NCc1csc2ccccc12
InChi:	InChI=1S/C9H10N2O2S2/c10-15(12,13)11-5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H2,10,12,13)
Synonyms:	JNJ-26990990
Definition date:	2015-12-16
Last modified:	2020-06-17
Release date:	2016-05-18
Identifier:	3-[(sulfamoylamino)methyl]-1-benzothiophene

5Y0

5Y0
Name:	N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide
Formula:	C16 H14 F3 I N2 O4
SMILES:	O=C(NOCC(O)CO)c1c(c(F)c(F)cc1)Nc2ccc(I)cc2F
InChi:	InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m0/s1
Synonyms:	N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE
Definition date:	2012-03-15
Last modified:	2020-06-17
Release date:	2012-12-14
Identifier:	N-{[(2S)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide

R39

R39
Name:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
Formula:	C27 H35 N5 O3
SMILES:	O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc4ccc(OCCN3CCOCC3)cc4
InChi:	InChI=1S/C27H35N5O3/c1-20-5-9-22(10-6-20)32-25(19-24(30-32)27(2,3)4)29-26(33)28-21-7-11-23(12-8-21)35-18-15-31-13-16-34-17-14-31/h5-12,19H,13-18H2,1-4H3,(H2,28,29,33)
Synonyms:	1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-morpholinoethoxy)phenyl)urea
Definition date:	2009-06-17
Last modified:	2020-06-17
Identifier:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea

R45

R45
Name:	N-{(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alpha-glutamyl-L-al pha-glutamine
Formula:	C29 H32 Br N4 O10 P
SMILES:	O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc3onc(c2ccccc2)c3)CCC(=O)O
InChi:	InChI=1S/C29H32BrN4O10P/c30-19-6-8-21(9-7-19)45(42,43)16-18(14-20-15-24(34-44-20)17-4-2-1-3-5-17)28(40)33-23(11-13-26(37)38)29(41)32-22(27(31)39)10-12-25(35)36/h1-9,15,18,22-23H,10-14,16H2,(H2,31,39)(H,32,41)(H,33,40)(H,35,36)(H,37,38)(H,42,43)/t18-,22+,23+/m1/s1
Synonyms:	RXP470A
Definition date:	2012-10-04
Last modified:	2020-06-17
Release date:	2013-02-01
Identifier:	N-{(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine

R4B

R4B
Name:	N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-a lanyl-L-alaninamide
Formula:	C31 H31 Br Cl N4 O6 P
SMILES:	O=C(N)C(NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc4onc(c3ccc(c2cccc(Cl)c2)cc3)c4)C)C
InChi:	InChI=1S/C31H31BrClN4O6P/c1-18(29(34)38)35-30(39)19(2)36-31(40)23(17-44(41,42)27-12-10-24(32)11-13-27)15-26-16-28(37-43-26)21-8-6-20(7-9-21)22-4-3-5-25(33)14-22/h3-14,16,18-19,23H,15,17H2,1-2H3,(H2,34,38)(H,35,39)(H,36,40)(H,41,42)/t18-,19-,23+/m0/s1
Synonyms:	RXP470B
Definition date:	2012-10-04
Last modified:	2020-06-17
Release date:	2013-02-01
Identifier:	N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alanyl-L-alaninamide

R4C

R4C
Name:	N-{(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-alaninamid e
Formula:	C25 H28 Br N4 O6 P
SMILES:	O=C(N)C(NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc3onc(c2ccccc2)c3)C)C
InChi:	InChI=1S/C25H28BrN4O6P/c1-15(23(27)31)28-24(32)16(2)29-25(33)18(14-37(34,35)21-10-8-19(26)9-11-21)12-20-13-22(30-36-20)17-6-4-3-5-7-17/h3-11,13,15-16,18H,12,14H2,1-2H3,(H2,27,31)(H,28,32)(H,29,33)(H,34,35)/t15-,16-,18+/m0/s1
Synonyms:	RXP470C
Definition date:	2012-10-04
Last modified:	2020-06-17
Release date:	2013-02-01
Identifier:	N-{(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-alaninamide

60C

60C
Name:	(C_{60}-I_{h})[5,6]fullerene
Formula:	C60
SMILES:	c12c3C4=C5c1c6c7c8c2c9c%10c3C%11=C%12c%10c%13c%14c9c8c%15c%16c7C%17=C6C%18=C5c%19c%20C4=C%11c%21c%20c%22c%23c%19c%18c%24C%17=C%25C%16=C%26c%15c%14C%27=C%13C%28=C%12c%21c%29c%22c%30c%23c%24c%25c%31C%26=C%27c(c%28%29)c%30%31
InChi:	InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59
Synonyms:	buckminsterfullerene, buckyball
Definition date:	2015-11-18
Last modified:	2020-06-17
Release date:	2016-05-04
Identifier:	(C_{60}-I_{h})[5,6]fullerene

612

612
Name:	6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
Formula:	C16 H26 N2 O3 S
SMILES:	O=C2C(=C(SC1CCCCC1)N(C(=O)N2)COCC)C(C)C
InChi:	InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)
Synonyms:	TNK-6123
Definition date:	1999-07-26
Last modified:	2020-06-17
Identifier:	6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione

R6A

R6A
Name:	RUTHENIUM WIRE, 6 CARBON LINKER
Formula:	C46 H63 N7 O Ru
SMILES:	O(c1cccc(N(C)C)c1)CCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10
InChi:	InChI=1S/C26H29N3O.C10H18N2.C10H16N2.Ru/c1-29(2)22-11-7-12-23(19-22)30-18-6-4-3-5-9-20-15-17-28-26-24(20)14-13-21-10-8-16-27-25(21)26
Synonyms:	BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[6-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEX YL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
Definition date:	2006-02-22
Last modified:	2020-06-17
Identifier:	[(2R,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][3-{[6-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)hexyl]oxy}-N,N-dimethylanilinato(2-)][(6R)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium

61M

61M
Name:	3-(2-aminophenyl)-3-oxopropanoic acid
Formula:	C9 H9 N O3
SMILES:	C(C(O)=O)C(c1ccccc1N)=O
InChi:	InChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)
Synonyms:	2-aminobenzoylacetate
Definition date:	2016-01-13
Last modified:	2020-06-17
Release date:	2016-04-27
Identifier:	3-(2-aminophenyl)-3-oxopropanoic acid

61N

61N
Name:	6-hydroxynaphthalene-1-carboxylic acid
Formula:	C11 H8 O3
SMILES:	O=C(O)c1cccc2c1ccc(O)c2
InChi:	InChI=1S/C11H8O3/c12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14/h1-6,12H,(H,13,14)
Synonyms:	6-HYDROXY-1-NAPHTHOIC ACID
Definition date:	2013-08-22
Last modified:	2020-06-17
Release date:	2013-09-04
Identifier:	6-hydroxynaphthalene-1-carboxylic acid

61W

61W
Name:	3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazole
Formula:	C18 H22 N2 O
SMILES:	c2(cc(c1ccc(C)cc1)no2)C3=CCCN(CCC)C3
InChi:	InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3
Synonyms:	PD144418
Definition date:	2016-01-14
Last modified:	2020-06-17
Release date:	2016-04-06
Identifier:	5-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridine

623

623
Name:	3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS(BENZENECARBOXIMIDAMIDE)
Formula:	C20 H18 F2 N5 O2
SMILES:	Fc3c(Oc1cc(C(=[N@H])N)ccc1)[nH+]c(Oc2cccc(C(=[N@H])N)c2)c(F)c3C
InChi:	InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+1
Synonyms:	ZK-805623
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	2,6-bis(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridinium

627

627
Name:	N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
Formula:	C26 H30 N6 O3
SMILES:	O=C(n4cc3c(N=N/C3=N/C(=O)c1ccc(cc1)N2CCN(C)CC2)c4)C(OC)c5ccccc5
InChi:	InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
Synonyms:	Danusertib
Definition date:	2006-09-08
Last modified:	2020-06-17
Identifier:	N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide

62W

62W
Name:	L-glucitol
Formula:	C6 H14 O6
SMILES:	OCC(O)C(O)C(O)C(CO)O
InChi:	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1
Synonyms:	L-sorbitol
Definition date:	2016-01-18
Last modified:	2020-06-17
Release date:	2016-02-03
Identifier:	L-glucitol

63L

63L
Name:	5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide
Formula:	C6 H9 N5 O2 S
SMILES:	c1(c(n(C(N)=O)nc1SC)N)C(=O)N
InChi:	InChI=1S/C6H9N5O2S/c1-14-5-2(4(8)12)3(7)11(10-5)6(9)13/h7H2,1H3,(H2,8,12)(H2,9,13)
Synonyms:	5-Amino-3-methylsulfanyl-pyrazole-1,4-dicarboxylicacid diamide
Definition date:	2016-01-20
Last modified:	2020-06-17
Release date:	2016-06-08
Identifier:	5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide

643

643
Name:	6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox ylic acid
Formula:	C29 H25 Cl2 N3 O4
SMILES:	O=C(O)c2c1ccc(cc1n(c2)C)c5c(cc(OCc4c(onc4c3c(Cl)cncc3Cl)C(C)C)cc5)C
InChi:	InChI=1S/C29H25Cl2N3O4/c1-15(2)28-22(27(33-38-28)26-23(30)11-32-12-24(26)31)14-37-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)13-34(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
Synonyms:	6-{4-[3-(3,5-Dichloro-pyridin-4-yl)-5-isopropyl-isoxazol-4-ylmethoxy]-2-methyl-phenyl}-1-methyl-1H-indole-3-carboxylic acid
Definition date:	2009-01-23
Last modified:	2020-06-17
Identifier:	6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carboxylic acid

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