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H3F

H3F
Name:	Tafenoquine
Formula:	C24 H28 F3 N3 O3
SMILES:	COc1cc(C)c2c(Oc3cccc(c3)C(F)(F)F)c(OC)cc(N[CH](C)CCCN)c2n1
InChi:	InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/t15-/m0/s1
Synonyms:	(4S)-N4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
Definition date:	2020-10-30
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	(4~{S})-~{N}4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine

H3L

H3L
Name:	(1S)-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine
Formula:	C5 H10 N4
SMILES:	C[CH](N)c1ncnn1C
InChi:	InChI=1S/C5H10N4/c1-4(6)5-7-3-8-9(5)2/h3-4H,6H2,1-2H3/t4-/m0/s1
Definition date:	2020-10-30
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	(1~{S})-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine

H5R

H5R
Name:	2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
Formula:	C21 H24 N2 O2 S
SMILES:	COc1ccc2nc3ccc(OC)cc3c(SCC4CCNCC4)c2c1
InChi:	InChI=1S/C21H24N2O2S/c1-24-15-3-5-19-17(11-15)21(26-13-14-7-9-22-10-8-14)18-12-16(25-2)4-6-20(18)23-19/h3-6,11-12,14,22H,7-10,13H2,1-2H3
Definition date:	2020-11-16
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine

H69

H69
Name:	6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Formula:	C16 H15 Cl2 N3 O3
SMILES:	O=C(C1=CC(=O)NC(=O)N1)N1CCC(CC1)c1ccc(Cl)c(Cl)c1
InChi:	InChI=1S/C16H15Cl2N3O3/c17-11-2-1-10(7-12(11)18)9-3-5-21(6-4-9)15(23)13-8-14(22)20-16(24)19-13/h1-2,7-9H,3-6H2,(H2,19,20,22,24)
Definition date:	2021-07-30
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

5YJ

5YJ
Name:	6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Formula:	C16 H16 Cl2 N4 O3
SMILES:	O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)c(C)c(Cl)c1
InChi:	InChI=1S/C16H16Cl2N4O3/c1-9-11(17)6-10(7-12(9)18)21-2-4-22(5-3-21)15(24)13-8-14(23)20-16(25)19-13/h6-8H,2-5H2,1H3,(H2,19,20,23,25)
Definition date:	2021-07-27
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

5YN

5YN
Name:	6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Formula:	C15 H13 Cl3 N4 O3
SMILES:	O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)c(Cl)c(Cl)c1
InChi:	InChI=1S/C15H13Cl3N4O3/c16-9-5-8(6-10(17)13(9)18)21-1-3-22(4-2-21)14(24)11-7-12(23)20-15(25)19-11/h5-7H,1-4H2,(H2,19,20,23,25)
Definition date:	2021-07-27
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

5Z3

5Z3
Name:	6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione
Formula:	C16 H14 Cl F3 N4 O3
SMILES:	O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(c(Cl)cc1)C(F)(F)F
InChi:	InChI=1S/C16H14ClF3N4O3/c17-11-2-1-9(7-10(11)16(18,19)20)23-3-5-24(6-4-23)14(26)12-8-13(25)22-15(27)21-12/h1-2,7-8H,3-6H2,(H2,21,22,25,27)
Definition date:	2021-07-28
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione

5Z7

5Z7
Name:	6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Formula:	C15 H14 Br Cl N4 O3
SMILES:	O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1ccc(Br)c(Cl)c1
InChi:	InChI=1S/C15H14BrClN4O3/c16-10-2-1-9(7-11(10)17)20-3-5-21(6-4-20)14(23)12-8-13(22)19-15(24)18-12/h1-2,7-8H,3-6H2,(H2,18,19,22,24)
Definition date:	2021-07-28
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

5ZJ

5ZJ
Name:	6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione
Formula:	C16 H14 Cl F3 N4 O3
SMILES:	O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1ccc(c(Cl)c1)C(F)(F)F
InChi:	InChI=1S/C16H14ClF3N4O3/c17-11-7-9(1-2-10(11)16(18,19)20)23-3-5-24(6-4-23)14(26)12-8-13(25)22-15(27)21-12/h1-2,7-8H,3-6H2,(H2,21,22,25,27)
Definition date:	2021-07-29
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione

5ZN

5ZN
Name:	2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde
Formula:	C16 H15 Cl N4 O4
SMILES:	O=C(C=1CC(=O)NC(=O)N=1)N1CCN(CC1)c1ccc(C=O)c(Cl)c1
InChi:	InChI=1S/C16H15ClN4O4/c17-12-7-11(2-1-10(12)9-22)20-3-5-21(6-4-20)15(24)13-8-14(23)19-16(25)18-13/h1-2,7,9H,3-6,8H2,(H,19,23,25)
Definition date:	2021-07-29
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde

5ZT

5ZT
Name:	6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione
Formula:	C16 H17 Cl N4 O4
SMILES:	O=C(C=1CC(=O)NC(=O)N=1)N1CCN(CC1)c1ccc(CO)c(Cl)c1
InChi:	InChI=1S/C16H17ClN4O4/c17-12-7-11(2-1-10(12)9-22)20-3-5-21(6-4-20)15(24)13-8-14(23)19-16(25)18-13/h1-2,7,22H,3-6,8-9H2,(H,19,23,25)
Definition date:	2021-07-30
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione

5ZW

5ZW
Name:	6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Formula:	C15 H15 Cl N4 O3
SMILES:	O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1ccc(Cl)cc1
InChi:	InChI=1S/C15H15ClN4O3/c16-10-1-3-11(4-2-10)19-5-7-20(8-6-19)14(22)12-9-13(21)18-15(23)17-12/h1-4,9H,5-8H2,(H2,17,18,21,23)
Definition date:	2021-07-30
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

P62

P62
Name:	5-[(4-chlorophenyl)methyl]-6-[[2-(dimethylamino)ethylamino]methyl]-4-oxidanyl-1~{H}-pyrimidine-2-thione
Formula:	C16 H21 Cl N4 O S
SMILES:	CN(C)CCNCC1=C(Cc2ccc(Cl)cc2)C(=NC(=S)N1)O
InChi:	InChI=1S/C16H21ClN4OS/c1-21(2)8-7-18-10-14-13(15(22)20-16(23)19-14)9-11-3-5-12(17)6-4-11/h3-6,18H,7-10H2,1-2H3,(H2,19,20,22,23)
Definition date:	2020-12-02
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	5-[(4-chlorophenyl)methyl]-6-[[2-(dimethylamino)ethylamino]methyl]-4-oxidanyl-1~{H}-pyrimidine-2-thione

QOD

QOD
Name:	(3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]-3-hydroxyheptadecanamide
Formula:	C40 H79 N O9
SMILES:	C(C(NC(=O)CC(CCCCCCCCCCCCCC)O)C(CCCCCCCCCCCC(C)C)O)OC1OC(C(C(C1O)O)O)CO
InChi:	InChI=1S/C40H79NO9/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-32(43)28-36(45)41-33(30-49-40-39(48)38(47)37(46)35(29-42)50-40)34(44)27-24-21-18-15-12-13-16-19-22-25-31(2)3/h31-35,37-40,42-44,46-48H,4-30H2,1-3H3,(H,41,45)/t32-,33+,34-,35-,37+,38+,39-,40+/m1/s1
Definition date:	2019-12-02
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	(3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]-3-hydroxyheptadecanamide

RQW

RQW
Name:	(1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Formula:	C23 H26 N4 O4 S2
SMILES:	COC[CH]1CN(Cc2ccccn2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4ccc5ncsc5c4
InChi:	InChI=1S/C23H26N4O4S2/c1-31-14-16-12-26(13-17-5-2-3-10-24-17)23(28)21-7-4-6-20(16)27(21)33(29,30)18-8-9-19-22(11-18)32-15-25-19/h2-3,5,8-11,15-16,20-21H,4,6-7,12-14H2,1H3/t16-,20-,21+/m1/s1
Synonyms:	(1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Definition date:	2020-10-20
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	(1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

RRZ

RRZ
Name:	2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid
Formula:	C18 H20 Cl2 N2 O5 S
SMILES:	OC(=O)CN1C[CH](C=C)[CH]2CCC[CH](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O
InChi:	InChI=1S/C18H20Cl2N2O5S/c1-2-11-9-21(10-17(23)24)18(25)16-5-3-4-15(11)22(16)28(26,27)14-7-12(19)6-13(20)8-14/h2,6-8,11,15-16H,1,3-5,9-10H2,(H,23,24)/t11-,15+,16-/m0/s1
Synonyms:	((1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)acetic acid
Definition date:	2020-10-20
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid

RSB

RSB
Name:	(1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Formula:	C24 H28 N4 O4 S2
SMILES:	COC[CH]1CN([CH](C)c2ccccn2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4ccc5ncsc5c4
InChi:	InChI=1S/C24H28N4O4S2/c1-16(19-6-3-4-11-25-19)27-13-17(14-32-2)21-7-5-8-22(24(27)29)28(21)34(30,31)18-9-10-20-23(12-18)33-15-26-20/h3-4,6,9-12,15-17,21-22H,5,7-8,13-14H2,1-2H3/t16-,17+,21+,22-/m0/s1
Synonyms:	(1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
Definition date:	2020-10-20
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	(1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one

UED

UED
Name:	N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:	C21 H31 N3 O5
SMILES:	C(OC(=O)NC(C(NC(CO)CC1C(NCC1)=O)=O)CC(C)C)c2ccccc2
InChi:	InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1
Synonyms:	GC373 bound form, GC376 bound form
Definition date:	2020-05-11
Last modified:	2021-11-02
Release date:	2020-05-20
Identifier:	N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

ZRP

ZRP
Name:	4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide
Formula:	C23 H28 N4 O
SMILES:	CNC(=O)c1cnc2ccc(cc2c1Nc1ccccc1)NCCCCCC
InChi:	InChI=1S/C23H28N4O/c1-3-4-5-9-14-25-18-12-13-21-19(15-18)22(20(16-26-21)23(28)24-2)27-17-10-7-6-8-11-17/h6-8,10-13,15-16,25H,3-5,9,14H2,1-2H3,(H,24,28)(H,26,27)
Definition date:	2021-05-25
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide

ZRV

ZRV
Name:	4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-fluoroquinoline-3-carboxamide
Formula:	C30 H28 F2 N4 O2
SMILES:	CCCCNC(=O)c1ccc(cc1F)c1cc2c(Nc3ccccc3)c(cnc2cc1F)C(=O)NC1CC1
InChi:	InChI=1S/C30H28F2N4O2/c1-2-3-13-33-29(37)21-12-9-18(14-25(21)31)22-15-23-27(16-26(22)32)34-17-24(30(38)36-20-10-11-20)28(23)35-19-7-5-4-6-8-19/h4-9,12,14-17,20H,2-3,10-11,13H2,1H3,(H,33,37)(H,34,35)(H,36,38)
Definition date:	2021-05-27
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-fluoroquinoline-3-carboxamide

V84

V84
Name:	2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C25 H28 N6 O3
SMILES:	CC(N1Cc5c(C1=O)c(cc(c4nc3n(nc(c3C(=O)NC2CC(O)C2)N)cc4)c5)C)C6CC6
InChi:	InChI=1S/C25H28N6O3/c1-12-7-15(8-16-11-30(25(34)20(12)16)13(2)14-3-4-14)19-5-6-31-23(28-19)21(22(26)29-31)24(33)27-17-9-18(32)10-17/h5-8,13-14,17-18,32H,3-4,9-11H2,1-2H3,(H2,26,29)(H,27,33)/t13-,17-,18-/m0/s1
Definition date:	2020-07-14
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

SK5

SK5
Name:	(E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one
Formula:	C16 H11 F3 O
SMILES:	FC(F)(F)c1ccc(cc1)C(=O)C=Cc2ccccc2
InChi:	InChI=1S/C16H11F3O/c17-16(18,19)14-9-7-13(8-10-14)15(20)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+
Synonyms:	(~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
Definition date:	2020-11-23
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

SKB

SKB
Name:	(E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one
Formula:	C16 H11 F3 O
SMILES:	FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccccc2
InChi:	InChI=1S/C16H11F3O/c17-16(18,19)14-8-4-7-13(11-14)15(20)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+
Synonyms:	(~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
Definition date:	2020-11-23
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

JBU

JBU
Name:	(4R,5R)-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid
Formula:	C6 H10 O6
SMILES:	OC[CH](O)[CH](O)CC(=O)C(O)=O
InChi:	InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1
Definition date:	2021-05-13
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(4~{R},5~{R})-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid

1I8

1I8
Name:	(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Formula:	C33 H41 Cl N6 O2
SMILES:	Clc1ccc(C[CH](NC(=O)[CH]2Cc3ccccc3CN2)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1
InChi:	InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1
Definition date:	2021-06-23
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(3~{R})-~{N}-[(2~{R})-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

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