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JA9

JA9
Name:	6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1H-benzimidazole
Formula:	C14 H9 Cl3 N2 O S
SMILES:	CSc1[nH]c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2n1
InChi:	InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
Synonyms:	Triclabendazole
Definition date:	2021-05-07
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1~{H}-benzimidazole

JAL

JAL
Name:	4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol
Formula:	C13 H10 Cl2 O2
SMILES:	Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O
InChi:	InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
Synonyms:	Dichlorophen
Definition date:	2021-05-07
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol

7IH

7IH
Name:	N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide
Formula:	C18 H21 N5 O2
SMILES:	CC(C)C1CNC(=O)c2cc(nn12)c1ccnc(NC(=O)C2CC2)c1
InChi:	InChI=1S/C18H21N5O2/c1-10(2)15-9-20-18(25)14-8-13(22-23(14)15)12-5-6-19-16(7-12)21-17(24)11-3-4-11/h5-8,10-11,15H,3-4,9H2,1-2H3,(H,20,25)(H,19,21,24)/t15-/m0/s1
Definition date:	2021-08-12
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide

7IK

7IK
Name:	(7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
Formula:	C14 H22 N4 O2
SMILES:	CC(C)C1CNC(=O)c2cc(nn21)N1CCOCC1C
InChi:	InChI=1S/C14H22N4O2/c1-9(2)12-7-15-14(19)11-6-13(16-18(11)12)17-4-5-20-8-10(17)3/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,15,19)/t10-,12+/m1/s1
Definition date:	2021-08-12
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one

7IQ

7IQ
Name:	(5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one
Formula:	C14 H20 N4 O2
SMILES:	O=C1NC2CCCC2n2nc(cc21)N1CCOCC1C
InChi:	InChI=1S/C14H20N4O2/c1-9-8-20-6-5-17(9)13-7-12-14(19)15-10-3-2-4-11(10)18(12)16-13/h7,9-11H,2-6,8H2,1H3,(H,15,19)/t9-,10+,11-/m1/s1
Definition date:	2021-08-12
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one

H60

H60
Name:	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide
Formula:	C23 H31 N3 O4
SMILES:	CCCC[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
InChi:	InChI=1S/C23H31N3O4/c1-2-3-11-20(26-21(28)13-12-17-8-5-4-6-9-17)23(30)25-19(16-27)15-18-10-7-14-24-22(18)29/h4-6,8-9,12-13,16,18-20H,2-3,7,10-11,14-15H2,1H3,(H,24,29)(H,25,30)(H,26,28)/b13-12+/t18-,19-,20-/m0/s1
Definition date:	2020-11-17
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide

H63

H63
Name:	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide
Formula:	C22 H29 N3 O4
SMILES:	CCCC[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=O
InChi:	InChI=1S/C22H29N3O4/c1-2-3-9-19(25-20(27)11-10-16-7-5-4-6-8-16)22(29)24-18(15-26)14-17-12-13-23-21(17)28/h4-8,10-11,15,17-19H,2-3,9,12-14H2,1H3,(H,23,28)(H,24,29)(H,25,27)/b11-10+/t17-,18-,19-/m0/s1
Definition date:	2020-11-17
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide

H6F

H6F
Name:	~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]naphthalene-2-carboxamide
Formula:	C30 H40 N4 O5
SMILES:	CC(C)C[CH](NC(=O)[CH](NC(=O)c1ccc2ccccc2c1)C(C)C)C(=O)N[CH](C[CH]3CCCNC3=O)C=O
InChi:	InChI=1S/C30H40N4O5/c1-18(2)14-25(29(38)32-24(17-35)16-22-10-7-13-31-27(22)36)33-30(39)26(19(3)4)34-28(37)23-12-11-20-8-5-6-9-21(20)15-23/h5-6,8-9,11-12,15,17-19,22,24-26H,7,10,13-14,16H2,1-4H3,(H,31,36)(H,32,38)(H,33,39)(H,34,37)/t22-,24-,25-,26-/m0/s1
Definition date:	2020-11-18
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]naphthalene-2-carboxamide

H6L

H6L
Name:	~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-4-nitro-benzamide
Formula:	C26 H37 N5 O7
SMILES:	CC(C)C[CH](NC(=O)[CH](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
InChi:	InChI=1S/C26H37N5O7/c1-15(2)12-21(25(35)28-19(14-32)13-18-6-5-11-27-23(18)33)29-26(36)22(16(3)4)30-24(34)17-7-9-20(10-8-17)31(37)38/h7-10,14-16,18-19,21-22H,5-6,11-13H2,1-4H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)/t18-,19-,21-,22-/m0/s1
Definition date:	2020-11-19
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-4-nitro-benzamide

H6R

H6R
Name:	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide
Formula:	C21 H23 N3 O4
SMILES:	O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)NC(=O)C=Cc2ccccc2
InChi:	InChI=1S/C21H23N3O4/c1-2-6-18(24-19(26)10-9-15-7-4-3-5-8-15)21(28)23-17(14-25)13-16-11-12-22-20(16)27/h1,3-5,7-10,14,16-18H,6,11-13H2,(H,22,27)(H,23,28)(H,24,26)/b10-9+/t16-,17-,18-/m0/s1
Definition date:	2020-11-19
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide

7OT

7OT
Name:	SPHEROIDENE
Formula:	C41 H60 O
SMILES:	COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C
InChi:	InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
Synonyms:	(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene
Definition date:	2021-08-13
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-31-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene

7PW

7PW
Name:	N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
Formula:	C32 H22 F3 N5 O2
SMILES:	Fc1ccc(cc1)c1cc(F)c(c(F)c1)C(Cn1ccnc1)NC(=O)c1ccc(cc1)c1nnc(o1)c1ccccc1
InChi:	InChI=1S/C32H22F3N5O2/c33-25-12-10-20(11-13-25)24-16-26(34)29(27(35)17-24)28(18-40-15-14-36-19-40)37-30(41)21-6-8-23(9-7-21)32-39-38-31(42-32)22-4-2-1-3-5-22/h1-17,19,28H,18H2,(H,37,41)/t28-/m0/s1
Definition date:	2021-08-17
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide

7UK

7UK
Name:	(R)-4-hydroxy-2-pyrrolidone
Formula:	C4 H7 N O2
SMILES:	O[CH]1CNC(=O)C1
InChi:	InChI=1S/C4H7NO2/c6-3-1-4(7)5-2-3/h3,6H,1-2H2,(H,5,7)/t3-/m1/s1
Synonyms:	(4R)-4-oxidanylpyrrolidin-2-one
Definition date:	2021-09-01
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(4~{R})-4-oxidanylpyrrolidin-2-one

H80

H80
Name:	[2,7-dimethoxy-9-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
Formula:	C21 H24 N2 O3 S
SMILES:	COc1ccc2nc3c(CO)cc(OC)cc3c(SC[CH]4CCNC4)c2c1
InChi:	InChI=1S/C21H24N2O3S/c1-25-15-3-4-19-17(8-15)21(27-12-13-5-6-22-10-13)18-9-16(26-2)7-14(11-24)20(18)23-19/h3-4,7-9,13,22,24H,5-6,10-12H2,1-2H3/t13-/m0/s1
Definition date:	2020-11-24
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	[2,7-dimethoxy-9-[[(3~{S})-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol

H8U

H8U
Name:	Paraherquamide A
Formula:	C28 H35 N3 O5
SMILES:	CN1C(=O)[C]23C[CH]4C(C)(C)[C]5(C[C]14CN2CC[C]3(C)O)C(=O)Nc6c7OC=CC(C)(C)Oc7ccc56
InChi:	InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25+,26+,27+,28-/m0/s1
Definition date:	2020-11-27
Last modified:	2021-11-19
Release date:	2021-11-24

HFX

HFX
Name:	1-chloranyl-3-methylsulfinyl-6,7-dihydro-5H-2-benzothiophen-4-one
Formula:	C9 H9 Cl O2 S2
SMILES:	C[S](=O)c1sc(Cl)c2CCCC(=O)c12
InChi:	InChI=1S/C9H9ClO2S2/c1-14(12)9-7-5(8(10)13-9)3-2-4-6(7)11/h2-4H2,1H3/t14-/m0/s1
Definition date:	2021-01-06
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	1-chloranyl-3-methylsulfinyl-6,7-dihydro-5~{H}-2-benzothiophen-4-one

TV8

TV8
Name:	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
Formula:	C12 H17 N5 O4
SMILES:	CNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3OC
InChi:	InChI=1S/C12H17N5O4/c1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20-2)8(19)6(3-18)21-12/h4-6,8-9,12,18-19H,3H2,1-2H3,(H,13,14,15)/t6-,8+,9-,12-/m1/s1
Definition date:	2021-01-13
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol

UKM

UKM
Name:	(1R)-1-hydroxybutane-1-sulfonic acid
Formula:	C4 H10 O4 S
SMILES:	C(CCC)(O)S(=O)(O)=O
InChi:	InChI=1S/C4H10O4S/c1-2-3-4(5)9(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)/t4-/m1/s1
Definition date:	2020-05-20
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(1R)-1-hydroxybutane-1-sulfonic acid

UOM

UOM
Name:	6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile
Formula:	C21 H24 N4 O
SMILES:	CC(C)c1ccc(cc1)CC(=O)N3CCN(c2ccc(cn2)C#N)CC3
InChi:	InChI=1S/C21H24N4O/c1-16(2)19-6-3-17(4-7-19)13-21(26)25-11-9-24(10-12-25)20-8-5-18(14-22)15-23-20/h3-8,15-16H,9-13H2,1-2H3
Definition date:	2020-05-26
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile

UOP

UOP
Name:	4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide
Formula:	C19 H20 N6 O
SMILES:	CC(C)c1ccc(cc1)NC(=O)N3C=CN(c2ccc(nn2)C#N)CC3
InChi:	InChI=1S/C19H20N6O/c1-14(2)15-3-5-16(6-4-15)21-19(26)25-11-9-24(10-12-25)18-8-7-17(13-20)22-23-18/h3-9,11,14H,10,12H2,1-2H3,(H,21,26)
Definition date:	2020-05-26
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide

UOS

UOS
Name:	1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one
Formula:	C19 H23 Cl N4 O
SMILES:	c1(cnc(cn1)N3CCN(C(Cc2ccc(cc2)C(C)C)=O)CC3)Cl
InChi:	InChI=1S/C19H23ClN4O/c1-14(2)16-5-3-15(4-6-16)11-19(25)24-9-7-23(8-10-24)18-13-21-17(20)12-22-18/h3-6,12-14H,7-11H2,1-2H3
Definition date:	2020-05-26
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one

RWH

RWH
Name:	3-(3-methyl-3-phenethylureido)benzenesulfonamide
Formula:	C16 H19 N3 O3 S
SMILES:	CN(CCc1ccccc1)C(=O)Nc2cccc(c2)[S](N)(=O)=O
InChi:	InChI=1S/C16H19N3O3S/c1-19(11-10-13-6-3-2-4-7-13)16(20)18-14-8-5-9-15(12-14)23(17,21)22/h2-9,12H,10-11H2,1H3,(H,18,20)(H2,17,21,22)
Synonyms:	1-methyl-1-(2-phenylethyl)-3-(3-sulfamoylphenyl)urea
Definition date:	2020-10-27
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	1-methyl-1-(2-phenylethyl)-3-(3-sulfamoylphenyl)urea

S8W

S8W
Name:	~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
Formula:	C22 H24 N8 O
SMILES:	CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5CN
InChi:	InChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m0/s1
Definition date:	2020-11-11
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide

S92

S92
Name:	7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C24 H26 N10 O
SMILES:	O=C1NC=C(C=C1)c2n(CCN3CCCCC3)nnc2c4cc(NC5CC5)n6ncc(C#N)c6n4
InChi:	InChI=1S/C24H26N10O/c25-13-17-15-27-34-20(28-18-5-6-18)12-19(29-24(17)34)22-23(16-4-7-21(35)26-14-16)33(31-30-22)11-10-32-8-2-1-3-9-32/h4,7,12,14-15,18,28H,1-3,5-6,8-11H2,(H,26,35)
Definition date:	2020-11-11
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	7-(cyclopropylamino)-5-[5-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1-(2-piperidin-1-ylethyl)-1,2,3-triazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

S95

S95
Name:	isoquinoline-5-sulfonic acid
Formula:	C9 H7 N O3 S
SMILES:	O[S](=O)(=O)c1cccc2cnccc12
InChi:	InChI=1S/C9H7NO3S/c11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,(H,11,12,13)
Definition date:	2020-11-12
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	isoquinoline-5-sulfonic acid

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