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YP4

YP4
Name:	N-[(1R)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
Formula:	C22 H22 F3 N
SMILES:	FC(F)(F)c1cccc(CCCNC(C)c2cccc3ccccc32)c1
InChi:	InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1
Definition date:	2021-03-18
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	N-[(1R)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

WV1

WV1
Name:	N-{4-[(1R)-1-aminoethyl]phenyl}cyclopropanecarboxamide
Formula:	C12 H16 N2 O
SMILES:	c2c(NC(=O)C1CC1)ccc(c2)C(C)N
InChi:	InChI=1S/C12H16N2O/c1-8(13)9-4-6-11(7-5-9)14-12(15)10-2-3-10/h4-8,10H,2-3,13H2,1H3,(H,14,15)/t8-/m1/s1
Definition date:	2020-11-17
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	N-{4-[(1R)-1-aminoethyl]phenyl}cyclopropanecarboxamide

WV4

WV4
Name:	N-ethyl-2-fluoro-4-(methylsulfonyl)aniline
Formula:	C9 H12 F N O2 S
SMILES:	c1cc(NCC)c(cc1S(C)(=O)=O)F
InChi:	InChI=1S/C9H12FNO2S/c1-3-11-9-5-4-7(6-8(9)10)14(2,12)13/h4-6,11H,3H2,1-2H3
Definition date:	2020-11-17
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	N-ethyl-2-fluoro-4-(methylsulfonyl)aniline

PTZ

PTZ
Name:	5-methyl-4-phenyl-1,3-thiazol-2-amine
Formula:	C10 H10 N2 S
SMILES:	n2c(c1ccccc1)c(sc2N)C
InChi:	InChI=1S/C10H10N2S/c1-7-9(12-10(11)13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12)
Synonyms:	2-Amino-5-methyl-4-phenylthiazole
Definition date:	2010-04-27
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	5-methyl-4-phenyl-1,3-thiazol-2-amine

WVD

WVD
Name:	4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one
Formula:	C9 H11 N3 O2 S
SMILES:	C2NC(=O)CN(C(c1c(C)ncs1)=O)C2
InChi:	InChI=1S/C9H11N3O2S/c1-6-8(15-5-11-6)9(14)12-3-2-10-7(13)4-12/h5H,2-4H2,1H3,(H,10,13)
Definition date:	2020-11-17
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one

UOK

UOK
Name:	2-(5-methoxy-1~{H}-indol-3-yl)ethanenitrile
Formula:	C11 H10 N2 O
SMILES:	COc1ccc2[nH]cc(CC#N)c2c1
InChi:	InChI=1S/C11H10N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4H2,1H3
Definition date:	2021-03-03
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	2-(5-methoxy-1~{H}-indol-3-yl)ethanenitrile

T3K

T3K
Name:	3-[(~{E})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one
Formula:	C21 H30 N2 O5
SMILES:	COc1ccc(cc1OC2CCCC2)C(C)=NOCCC(=O)N3CCOCC3
InChi:	InChI=1S/C21H30N2O5/c1-16(22-27-12-9-21(24)23-10-13-26-14-11-23)17-7-8-19(25-2)20(15-17)28-18-5-3-4-6-18/h7-8,15,18H,3-6,9-14H2,1-2H3/b22-16+
Definition date:	2020-12-14
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	3-[(~{E})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one

VYJ

VYJ
Name:	11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:	C36 H46 N8 O3
SMILES:	C1(CCN(CC1)C(c6cc(c(Nc4ncc3N(C(=O)c2ccccc2N(c3n4)C5CCCC5)C)cc6)OCC)=O)N7CCN(C)CC7
InChi:	InChI=1S/C36H46N8O3/c1-4-47-32-23-25(34(45)43-17-15-26(16-18-43)42-21-19-40(2)20-22-42)13-14-29(32)38-36-37-24-31-33(39-36)44(27-9-5-6-10-27)30-12-8-7-11-28(30)35(46)41(31)3/h7-8,11-14,23-24,26-27H,4-6,9-10,15-22H2,1-3H3,(H,37,38,39)
Definition date:	2020-09-21
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

YSG

YSG
Name:	5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione
Formula:	C23 H19 Cl N4 O4
SMILES:	O=C1NC=C(C2=CN(c3cnccc3)C(=O)C(=C2)c2cc(OCCC)cc(Cl)c2)C(=O)N1
InChi:	InChI=1S/C23H19ClN4O4/c1-2-6-32-18-8-14(7-16(24)10-18)19-9-15(20-12-26-23(31)27-21(20)29)13-28(22(19)30)17-4-3-5-25-11-17/h3-5,7-13H,2,6H2,1H3,(H2,26,27,29,31)
Definition date:	2021-03-30
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione

YSJ

YSJ
Name:	5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
Formula:	C27 H17 Cl2 F N4 O4
SMILES:	Clc1ccccc1COc1cc(cc(Cl)c1F)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O
InChi:	InChI=1S/C27H17Cl2FN4O4/c28-21-6-2-1-4-15(21)14-38-23-10-16(9-22(29)24(23)30)19-8-17(20-12-32-27(37)33-25(20)35)13-34(26(19)36)18-5-3-7-31-11-18/h1-13H,14H2,(H2,32,33,35,37)
Definition date:	2021-03-30
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione

WZM

WZM
Name:	6-[cyclobutyl(methyl)amino]pyridazine-3-carboxamide
Formula:	C10 H14 N4 O
SMILES:	c1(ccc(nn1)N(C)C2CCC2)C(=O)N
InChi:	InChI=1S/C10H14N4O/c1-14(7-3-2-4-7)9-6-5-8(10(11)15)12-13-9/h5-7H,2-4H2,1H3,(H2,11,15)
Definition date:	2020-11-19
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	6-[cyclobutyl(methyl)amino]pyridazine-3-carboxamide

WZP

WZP
Name:	2-methyl-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one
Formula:	C11 H22 N2 O
SMILES:	C1CN(C(C(C)C)=O)CCN1C(C)C
InChi:	InChI=1S/C11H22N2O/c1-9(2)11(14)13-7-5-12(6-8-13)10(3)4/h9-10H,5-8H2,1-4H3
Definition date:	2020-11-19
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	2-methyl-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one

WZS

WZS
Name:	1-{4-[(2-phenylethyl)amino]piperidin-1-yl}ethan-1-one
Formula:	C15 H22 N2 O
SMILES:	c2c(CCNC1CCN(C(C)=O)CC1)cccc2
InChi:	InChI=1S/C15H22N2O/c1-13(18)17-11-8-15(9-12-17)16-10-7-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3
Definition date:	2020-11-19
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	1-{4-[(2-phenylethyl)amino]piperidin-1-yl}ethan-1-one

WZY

WZY
Name:	N-(4-methoxyphenyl)glycinamide
Formula:	C9 H12 N2 O2
SMILES:	N(c1ccc(cc1)OC)C(CN)=O
InChi:	InChI=1S/C9H12N2O2/c1-13-8-4-2-7(3-5-8)11-9(12)6-10/h2-5H,6,10H2,1H3,(H,11,12)
Definition date:	2020-11-19
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	N-(4-methoxyphenyl)glycinamide

JGW

JGW
Name:	2-methyl-3-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-3~{H}-quinolin-4-one
Formula:	C24 H18 F3 N O2
SMILES:	CC1=Nc2ccccc2C(=O)[CH]1c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
InChi:	InChI=1S/C24H18F3NO2/c1-15-22(23(29)20-4-2-3-5-21(20)28-15)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)30-24(25,26)27/h2-13,22H,14H2,1H3/t22-/m0/s1
Definition date:	2019-02-25
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	2-methyl-3-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-3~{H}-quinolin-4-one

JHB

JHB
Name:	7-chloranyl-3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one
Formula:	C24 H17 Cl F3 N O2
SMILES:	CC1=C(Nc2cc(Cl)ccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
InChi:	InChI=1S/C24H17ClF3NO2/c1-14-22(29-21-13-18(25)8-11-20(21)23(14)30)17-6-2-15(3-7-17)12-16-4-9-19(10-5-16)31-24(26,27)28/h2-11,13H,12H2,1H3,(H,29,30)
Definition date:	2019-02-25
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	7-chloranyl-3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one

JHE

JHE
Name:	3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]quinolin-4-one
Formula:	C24 H18 F3 N O3
SMILES:	CC1=C(N(O)c2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
InChi:	InChI=1S/C24H18F3NO3/c1-15-22(28(30)21-5-3-2-4-20(21)23(15)29)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)31-24(25,26)27/h2-13,30H,14H2,1H3
Definition date:	2019-02-25
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]quinolin-4-one

QKE

QKE
Name:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
Formula:	C19 H22 Cl N3 O3
SMILES:	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3oc(Cl)cc3
InChi:	InChI=1S/C19H22ClN3O3/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1
Definition date:	2020-06-22
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

Q65

Q65
Name:	(1~{S},2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[4-[4-[(12~{R})-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9-trien-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
Formula:	C26 H37 B F2 N5 O4
SMILES:	C[CH]1CC(=C2[CH](CCCCc3cn(C[CH]4[CH](O)[CH](O)[CH](O)[CH]5O[CH]45)nn3)c6n(c(C)cc6C)[B](F)(F)N12)C
InChi:	InChI=1S/C26H37BF2N5O4/c1-13-9-15(3)33-20(13)18(21-14(2)10-16(4)34(21)27(33,28)29)8-6-5-7-17-11-32(31-30-17)12-19-22(35)23(36)24(37)26-25(19)38-26/h9,11,16,18-19,22-26,35-37H,5-8,10,12H2,1-4H3/t16-,18+,19-,22-,23+,24-,25-,26+/m1/s1
Definition date:	2020-05-20
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	(1~{S},2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[4-[4-[(12~{R})-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9-trien-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

CLA

CLA
Name:	CHLOROPHYLL A
Formula:	C55 H72 Mg N4 O5
SMILES:	O=C(OC)C1C(=O)C2=C(C)C3=CC=4C(CC)=C(C)C5=Cc6c(C=C)c(C)c7C=C8C(C)C(CCC(=O)OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C=9C1=C2N3[Mg](n76)(N5=4)N8=9
InChi:	InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42
Definition date:	1999-07-08
Last modified:	2021-06-25
Identifier:	[methyl 9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}phorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium

HKP

HKP
Name:	(7R)-8-cyclopentyl-7-(cyclopentylmethyl)-2-[(3,5-dichloro-4-hydroxyphenyl)amino]-5-methyl-7,8-dihydropteridin-6(5H)-one
Formula:	C24 H29 Cl2 N5 O2
SMILES:	c42c(N(C(C(CC1CCCC1)N2C3CCCC3)=O)C)cnc(n4)Nc5cc(Cl)c(c(c5)Cl)O
InChi:	InChI=1S/C24H29Cl2N5O2/c1-30-20-13-27-24(28-15-11-17(25)21(32)18(26)12-15)29-22(20)31(16-8-4-5-9-16)19(23(30)33)10-14-6-2-3-7-14/h11-14,16,19,32H,2-10H2,1H3,(H,27,28,29)/t19-/m1/s1
Definition date:	2018-07-10
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	(7R)-8-cyclopentyl-7-(cyclopentylmethyl)-2-[(3,5-dichloro-4-hydroxyphenyl)amino]-5-methyl-7,8-dihydropteridin-6(5H)-one

HVO

HVO
Name:	1-[4-(3-tert-butyl-4-oxidanyl-phenoxy)phenyl]ethanone
Formula:	C18 H20 O3
SMILES:	CC(=O)c1ccc(Oc2ccc(O)c(c2)C(C)(C)C)cc1
InChi:	InChI=1S/C18H20O3/c1-12(19)13-5-7-14(8-6-13)21-15-9-10-17(20)16(11-15)18(2,3)4/h5-11,20H,1-4H3
Synonyms:	1-[4-(3-tert-Butyl-4-hydroxyphenoxy)phenyl]ethan-1-one
Definition date:	2021-02-10
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	1-[4-(3-~{tert}-butyl-4-oxidanyl-phenoxy)phenyl]ethanone

HZC

HZC
Name:	[(1S,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]methanamine
Formula:	C11 H23 N
SMILES:	CC(C)[CH]1CC[CH](C)C[CH]1CN
InChi:	InChI=1S/C11H23N/c1-8(2)11-5-4-9(3)6-10(11)7-12/h8-11H,4-7,12H2,1-3H3/t9-,10-,11+/m1/s1
Definition date:	2021-02-26
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	[(1~{S},2~{S},5~{R})-5-methyl-2-propan-2-yl-cyclohexyl]methanamine

HZL

HZL
Name:	[(2S)-3-[2-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-oxidanyl-phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate
Formula:	C61 H104 N O8 P
SMILES:	CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:	InChI=1S/C61H104NO8P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-59(63)67-52-57(70-60(64)44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)53-69-71(65,66)68-51-50-62-49-47-55(4)41-38-40-54(3)45-46-58-56(5)42-39-48-61(58,6)7/h22-25,38,40-41,45-47,49,57H,8-21,26-37,39,42-44,48,50-53H2,1-7H3,(H,65,66)/b24-22-,25-23-,41-38+,46-45+,54-40+,55-47+,62-49+/t57-/m0/s1
Definition date:	2021-03-03
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	[(2~{S})-3-[2-[(~{E})-[(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-oxidanyl-phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate

7RC

7RC
Name:	(2R)-4-(3-phosphonopropyl)piperazine-2-carboxylic acid
Formula:	C8 H17 N2 O5 P
SMILES:	OC(=O)[CH]1CN(CCC[P](O)(O)=O)CCN1
InChi:	InChI=1S/C8H17N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15)/t7-/m1/s1
Definition date:	2021-04-23
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	(2~{R})-4-(3-phosphonopropyl)piperazine-2-carboxylic acid

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