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CJ6

CJ6
Name:	N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
Formula:	C12 H20 N6
SMILES:	CN1CCN(CC1)c2cc(NC3CC3)nc(N)n2
InChi:	InChI=1S/C12H20N6/c1-17-4-6-18(7-5-17)11-8-10(14-9-2-3-9)15-12(13)16-11/h8-9H,2-7H2,1H3,(H3,13,14,15,16)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

CJ9

CJ9
Name:	N4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
Formula:	C12 H19 N5
SMILES:	Nc1nc(NC2CC2)cc(n1)N3CCCCC3
InChi:	InChI=1S/C12H19N5/c13-12-15-10(14-9-4-5-9)8-11(16-12)17-6-2-1-3-7-17/h8-9H,1-7H2,(H3,13,14,15,16)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine

CJF

CJF
Name:	N4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
Formula:	C11 H17 N5 O
SMILES:	Nc1nc(NC2CC2)cc(n1)N3CCOCC3
InChi:	InChI=1S/C11H17N5O/c12-11-14-9(13-8-1-2-8)7-10(15-11)16-3-5-17-6-4-16/h7-8H,1-6H2,(H3,12,13,14,15)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine

CJL

CJL
Name:	N4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
Formula:	C14 H22 N6 O
SMILES:	Nc1nc(NC2CC2)cc(n1)N3CCN(CC3)C4COC4
InChi:	InChI=1S/C14H22N6O/c15-14-17-12(16-10-1-2-10)7-13(18-14)20-5-3-19(4-6-20)11-8-21-9-11/h7,10-11H,1-6,8-9H2,(H3,15,16,17,18)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine

CJR

CJR
Name:	N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
Formula:	C12 H20 N6 O
SMILES:	CNc1cc(nc(N)n1)N2CCN(CC2)C3COC3
InChi:	InChI=1S/C12H20N6O/c1-14-10-6-11(16-12(13)15-10)18-4-2-17(3-5-18)9-7-19-8-9/h6,9H,2-5,7-8H2,1H3,(H3,13,14,15,16)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine

CJU

CJU
Name:	N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
Formula:	C10 H17 N5
SMILES:	CNc1cc(nc(N)n1)N2CCCCC2
InChi:	InChI=1S/C10H17N5/c1-12-8-7-9(14-10(11)13-8)15-5-3-2-4-6-15/h7H,2-6H2,1H3,(H3,11,12,13,14)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine

95F

95F
Name:	5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine
Formula:	C11 H18 N4 O
SMILES:	c2(nc(N1CCOCC1)c(c(n2)C)CC)N
InChi:	InChI=1S/C11H18N4O/c1-3-9-8(2)13-11(12)14-10(9)15-4-6-16-7-5-15/h3-7H2,1-2H3,(H2,12,13,14)
Definition date:	2017-12-22
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine

95L

95L
Name:	4-amino-6-fluoroquinoline-3-carbohydrazide
Formula:	C10 H9 F N4 O
SMILES:	NNC(=O)c2cnc1ccc(cc1c2N)F
InChi:	InChI=1S/C10H9FN4O/c11-5-1-2-8-6(3-5)9(12)7(4-14-8)10(16)15-13/h1-4H,13H2,(H2,12,14)(H,15,16)
Definition date:	2017-12-22
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	4-amino-6-fluoroquinoline-3-carbohydrazide

95R

95R
Name:	(4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
Formula:	C16 H17 N O3
SMILES:	N3C1=C(C(CCC1)=O)C(c2ccccc2OC)CC3=O
InChi:	InChI=1S/C16H17NO3/c1-20-14-8-3-2-5-10(14)11-9-15(19)17-12-6-4-7-13(18)16(11)12/h2-3,5,8,11H,4,6-7,9H2,1H3,(H,17,19)/t11-/m1/s1
Definition date:	2017-12-22
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	(4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione

E4X

E4X
Name:	4-bromo-N-((1S,2R)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide
Formula:	C21 H18 Br N3 O4 S
SMILES:	C[CH]([CH](N[S](=O)(=O)c1ccc(Br)cc1)C2=NNC(=O)O2)c3cccc4ccccc34
InChi:	InChI=1S/C21H18BrN3O4S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)19(20-23-24-21(26)29-20)25-30(27,28)16-11-9-15(22)10-12-16/h2-13,19,25H,1H3,(H,24,26)/t13-,19+/m1/s1
Definition date:	2019-10-16
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	4-bromanyl-~{N}-[(1~{S},2~{R})-2-naphthalen-1-yl-1-(2-oxidanylidene-3~{H}-1,3,4-oxadiazol-5-yl)propyl]benzenesulfonamide

N9Z

N9Z
Name:	2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile
Formula:	C17 H18 N8
SMILES:	Cn1cc(Nc2nc(NC3(C)CC3)c4nc(CC#N)ccc4n2)cn1
InChi:	InChI=1S/C17H18N8/c1-17(6-7-17)24-15-14-13(4-3-11(20-14)5-8-18)22-16(23-15)21-12-9-19-25(2)10-12/h3-4,9-10H,5-7H2,1-2H3,(H2,21,22,23,24)
Definition date:	2019-11-21
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile

NB5

NB5
Name:	7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
Formula:	C26 H28 F N9 O
SMILES:	CN1CC2(CC(C2)n3cc(Nc4nc(OC5(C)CC5)c6nc(c(F)cc6n4)c7cnc(C)nc7)cn3)C1
InChi:	InChI=1S/C26H28FN9O/c1-15-28-9-16(10-29-15)21-19(27)6-20-22(33-21)23(37-25(2)4-5-25)34-24(32-20)31-17-11-30-36(12-17)18-7-26(8-18)13-35(3)14-26/h6,9-12,18H,4-5,7-8,13-14H2,1-3H3,(H,31,32,34)
Definition date:	2019-11-21
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine

HU5

HU5
Name:	(1R,2S,5S)-N-[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]-3-[(2S)-2-{[(TERT-BUTYLAMINO)CARBONYL]AMINO}-3,3-DIMET HYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXAMIDE
Formula:	C27 H45 N5 O5
SMILES:	O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C(C)(C2C3)C)C(NC(=O)NC(C)(C)C)C(C)(C)C
InChi:	InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17-,18-,20+/m0/s1
Synonyms:	Boceprevir
Definition date:	2007-01-09
Last modified:	2020-10-22
Identifier:	(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

QEL

QEL
Name:	4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
Formula:	C21 H27 N O2
SMILES:	OC(c1ccc(O)cc1)C(N2CCC(CC2)Cc3ccccc3)C
InChi:	InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1
Synonyms:	Ifenprodil
Definition date:	2011-01-28
Last modified:	2020-10-21
Identifier:	4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol

42D

42D
Name:	3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
Formula:	C11 H19 N O10
SMILES:	O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)OC)C(O)C1
InChi:	InChI=1S/C11H19NO10/c1-21-10(19)12-6-4(14)2-11(20,9(17)18)22-8(6)7(16)5(15)3-13/h4-8,13-16,20H,2-3H2,1H3,(H,12,19)(H,17,18)/t4-,5+,6+,7+,8+,11+/m0/s1
Synonyms:	3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulosonic acid
Definition date:	2009-04-27
Last modified:	2020-10-19
Identifier:	3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid

TFJ

TFJ
Name:	(1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate
Formula:	C32 H58 N2 O8
SMILES:	N(C=O)([C@H]=CC(C(C(C)C(CCC(C(OC)CC(C(C)C)OC(=O)CCCN)C)OC(C1OCCC1)=O)OC)C)CC
InChi:	InChI=1S/C32H58N2O8/c1-9-34(21-35)18-16-24(5)31(39-8)25(6)26(42-32(37)27-12-11-19-40-27)15-14-23(4)29(38-7)20-28(22(2)3)41-30(36)13-10-17-33/h16,18,21-29,31H,9-15,17,19-20,33H2,1-8H3/b18-16+/t23-,24+,25-,26+,27+,28-,29-,31+/m0/s1
Definition date:	2020-03-20
Last modified:	2020-10-16
Release date:	2020-10-21
Identifier:	(1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate

VU7

VU7
Name:	6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide
Formula:	C24 H18 F2 N2 O2
SMILES:	CONC(=O)c1c(C)c(nc2c1cc(cc2)F)c4ccc(c3c(cccc3)F)cc4
InChi:	InChI=1S/C24H18F2N2O2/c1-14-22(24(29)28-30-2)19-13-17(25)11-12-21(19)27-23(14)16-9-7-15(8-10-16)18-5-3-4-6-20(18)26/h3-13H,1-2H3,(H,28,29)
Definition date:	2020-09-15
Last modified:	2020-10-16
Release date:	2020-10-21
Identifier:	6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide

V0Y

V0Y
Name:	4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile
Formula:	C24 H23 F2 N5 O2
SMILES:	N#Cc1c(cc(cc1)C=3N=C(N2CCC(N)CC2)N(C(C=3c4cc(F)c(OC)cc4)=O)C)F
InChi:	InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3
Definition date:	2020-06-11
Last modified:	2020-10-16
Release date:	2020-10-21
Identifier:	4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile

ND5

ND5
Name:	3-[(~{E})-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]methylideneamino]oxypropanoic acid
Formula:	C10 H9 Br2 N O4
SMILES:	OC(=O)CCON=Cc1cc(Br)cc(Br)c1O
InChi:	InChI=1S/C10H9Br2NO4/c11-7-3-6(10(16)8(12)4-7)5-13-17-2-1-9(14)15/h3-5,16H,1-2H2,(H,14,15)/b13-5+
Definition date:	2019-11-22
Last modified:	2020-10-16
Release date:	2020-10-21
Identifier:	3-[(~{E})-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]methylideneamino]oxypropanoic acid

YO3

YO3
Name:	YO3-biotin
Formula:	C21 H19 N2 O
SMILES:	CN2C=CC(c1c2cccc1)=[C@H][C@H]=[C@H]c3[n+](c4c(o3)cccc4)C
InChi:	InChI=1S/C21H19N2O/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-15H,1-2H3/q+1
Synonyms:	3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium
Definition date:	2019-10-17
Last modified:	2020-10-16
Release date:	2020-10-21
Identifier:	3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium

QA1

QA1
Name:	Danazol
Formula:	C22 H27 N O2
SMILES:	C21C(C(C#C)(CC1)O)(CCC3C2CCC=4C3(Cc5c(C=4)onc5)C)C
InChi:	InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
Synonyms:	(1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8 ]phenanthro[3,2-d][1,2]oxazol-1-ol
Definition date:	2019-10-08
Last modified:	2020-10-16
Release date:	2020-10-21
Identifier:	(1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol

R1Q

R1Q
Name:	vincristine
Formula:	C46 H56 N4 O10
SMILES:	CC[C]1(O)C[CH]2C[N](CCc3c([nH]c4ccccc34)[C](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[CH]7[C](O)([CH](OC(C)=O)[C]8(CC)C=CCN9CC[C]67[CH]89)C(=O)OC)C1
InChi:	InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
Definition date:	2020-08-25
Last modified:	2020-10-16
Release date:	2020-10-21

QC8

QC8
Name:	(2~{S},3~{S})-2-(fluoranylmethyl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
Formula:	C23 H23 F N2 O4
SMILES:	CNC(=O)c1cc(cc2[CH]([CH](CF)Oc12)c3ccccc3)C(=O)NC4[CH]5COC[CH]45
InChi:	InChI=1S/C23H23FN2O4/c1-25-23(28)15-8-13(22(27)26-20-16-10-29-11-17(16)20)7-14-19(12-5-3-2-4-6-12)18(9-24)30-21(14)15/h2-8,16-20H,9-11H2,1H3,(H,25,28)(H,26,27)/t16-,17+,18-,19+,20+/m1/s1
Definition date:	2020-06-04
Last modified:	2020-10-16
Release date:	2020-10-21
Identifier:	(2~{S},3~{S})-2-(fluoranylmethyl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

UOV

UOV
Name:	N-(4'-methyl[1,1'-biphenyl]-4-yl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
Formula:	C21 H24 N2 O2
SMILES:	C1N(CCC2(C1)CCO2)C(=O)Nc4ccc(c3ccc(C)cc3)cc4
InChi:	InChI=1S/C21H24N2O2/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)22-20(24)23-13-10-21(11-14-23)12-15-25-21/h2-9H,10-15H2,1H3,(H,22,24)
Definition date:	2020-05-26
Last modified:	2020-10-16
Release date:	2020-10-21
Identifier:	N-(4'-methyl[1,1'-biphenyl]-4-yl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide

QR8

QR8
Name:	(3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione
Formula:	C20 H36 O6
SMILES:	C[CH]1C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)[CH](C)OC(=O)[CH](C)[CH](O)[CH](C)[CH]1O
InChi:	InChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10-,11-,12-,13+,14+,15+,17-,18-,19-/m0/s1
Definition date:	2020-07-28
Last modified:	2020-10-16
Release date:	2020-10-21
Identifier:	(3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione

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245011

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