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0NI

0NI
Name:	Aurachin D
Formula:	C25 H33 N O
SMILES:	CC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)Nc2ccccc2C1=O
InChi:	InChI=1S/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/b19-12+,20-16-
Synonyms:	2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-quinolin-4-one
Definition date:	2021-06-09
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	2-methyl-3-[(6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-1~{H}-quinolin-4-one

7QE

7QE
Name:	(2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid
Formula:	C3 H2 F3 N O3
SMILES:	FC(F)(F)C(=NO)/C(O)=O
InChi:	InChI=1S/C3H2F3NO3/c4-3(5,6)1(7-10)2(8)9/h10H,(H,8,9)/b7-1-
Definition date:	2021-08-17
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	(2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid

H7C

H7C
Name:	2,7-dimethoxy-9-piperidin-4-ylsulfanyl-acridine
Formula:	C20 H22 N2 O2 S
SMILES:	COc1ccc2nc3ccc(OC)cc3c(SC4CCNCC4)c2c1
InChi:	InChI=1S/C20H22N2O2S/c1-23-13-3-5-18-16(11-13)20(25-15-7-9-21-10-8-15)17-12-14(24-2)4-6-19(17)22-18/h3-6,11-12,15,21H,7-10H2,1-2H3
Definition date:	2020-11-24
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	2,7-dimethoxy-9-piperidin-4-ylsulfanyl-acridine

H7F

H7F
Name:	[2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridin-4-yl]methanol
Formula:	C22 H26 N2 O3 S
SMILES:	COc1ccc2nc3c(CO)cc(OC)cc3c(SCC4CCNCC4)c2c1
InChi:	InChI=1S/C22H26N2O3S/c1-26-16-3-4-20-18(10-16)22(28-13-14-5-7-23-8-6-14)19-11-17(27-2)9-15(12-25)21(19)24-20/h3-4,9-11,14,23,25H,5-8,12-13H2,1-2H3
Definition date:	2020-11-24
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	[2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridin-4-yl]methanol

H7L

H7L
Name:	[9-(azetidin-3-ylmethylsulfanyl)-2,7-dimethoxy-acridin-4-yl]methanol
Formula:	C20 H22 N2 O3 S
SMILES:	COc1ccc2nc3c(CO)cc(OC)cc3c(SCC4CNC4)c2c1
InChi:	InChI=1S/C20H22N2O3S/c1-24-14-3-4-18-16(6-14)20(26-11-12-8-21-9-12)17-7-15(25-2)5-13(10-23)19(17)22-18/h3-7,12,21,23H,8-11H2,1-2H3
Definition date:	2020-11-24
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	[9-(azetidin-3-ylmethylsulfanyl)-2,7-dimethoxy-acridin-4-yl]methanol

H7O

H7O
Name:	2-methoxy-7-phenylmethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
Formula:	C27 H28 N2 O2 S
SMILES:	COc1ccc2nc3ccc(OCc4ccccc4)cc3c(SCC5CCNCC5)c2c1
InChi:	InChI=1S/C27H28N2O2S/c1-30-21-7-9-25-23(15-21)27(32-18-20-11-13-28-14-12-20)24-16-22(8-10-26(24)29-25)31-17-19-5-3-2-4-6-19/h2-10,15-16,20,28H,11-14,17-18H2,1H3
Definition date:	2020-11-24
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	2-methoxy-7-phenylmethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine

H7R

H7R
Name:	7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline
Formula:	C18 H21 N3 O S3
SMILES:	COc1ccc2nc3sc(SC)nc3c(SCC4CCNCC4)c2c1
InChi:	InChI=1S/C18H21N3OS3/c1-22-12-3-4-14-13(9-12)16(24-10-11-5-7-19-8-6-11)15-17(20-14)25-18(21-15)23-2/h3-4,9,11,19H,5-8,10H2,1-2H3
Definition date:	2020-11-24
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline

H7U

H7U
Name:	2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine
Formula:	C23 H28 N2 O2 S
SMILES:	COc1ccc2nc3ccc(OC(C)C)cc3c(SCC4CCNCC4)c2c1
InChi:	InChI=1S/C23H28N2O2S/c1-15(2)27-18-5-7-22-20(13-18)23(28-14-16-8-10-24-11-9-16)19-12-17(26-3)4-6-21(19)25-22/h4-7,12-13,15-16,24H,8-11,14H2,1-3H3
Definition date:	2020-11-24
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine

H7X

H7X
Name:	2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine-4-carboxylic acid
Formula:	C22 H24 N2 O4 S
SMILES:	COc1ccc2nc3c(cc(OC)cc3c(SCC4CCNCC4)c2c1)C(O)=O
InChi:	InChI=1S/C22H24N2O4S/c1-27-14-3-4-19-16(9-14)21(29-12-13-5-7-23-8-6-13)17-10-15(28-2)11-18(22(25)26)20(17)24-19/h3-4,9-11,13,23H,5-8,12H2,1-2H3,(H,25,26)
Definition date:	2020-11-24
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine-4-carboxylic acid

H99

H99
Name:	4-[bis(fluoranyl)methyl]-2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
Formula:	C22 H24 F2 N2 O2 S
SMILES:	COc1ccc2nc3c(cc(OC)cc3c(SCC4CCNCC4)c2c1)C(F)F
InChi:	InChI=1S/C22H24F2N2O2S/c1-27-14-3-4-19-16(9-14)21(29-12-13-5-7-25-8-6-13)17-10-15(28-2)11-18(22(23)24)20(17)26-19/h3-4,9-11,13,22,25H,5-8,12H2,1-2H3
Definition date:	2020-12-01
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	4-[bis(fluoranyl)methyl]-2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine

6IH

6IH
Name:	4,5-dimethoxy-2-nitro benzyme S-adenosyl-methionine
Formula:	C23 H30 N7 O9 S
SMILES:	COc1cc(C[S+](CC[CH](N)C(O)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)c(cc1OC)[N+]([O-])=O
InChi:	InChI=1S/C23H29N7O9S/c1-37-14-5-11(13(30(35)36)6-15(14)38-2)7-40(4-3-12(24)23(33)34)8-16-18(31)19(32)22(39-16)29-10-28-17-20(25)26-9-27-21(17)29/h5-6,9-10,12,16,18-19,22,31-32H,3-4,7-8,24H2,1-2H3,(H2-,25,26,27,33,34)/p+1/t12-,16-,18-,19-,22-,40-/m1/s1
Definition date:	2021-07-28
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{R})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(4,5-dimethoxy-2-nitro-phenyl)methyl]sulfanium

6IO

6IO
Name:	~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
Formula:	C16 H16 F6 N6
SMILES:	FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccnc(n3)C(F)(F)F)n1
InChi:	InChI=1S/C16H16F6N6/c17-15(18,19)13-23-7-5-11(27-13)25-9-1-2-10(4-3-9)26-12-6-8-24-14(28-12)16(20,21)22/h5-10H,1-4H2,(H,23,25,27)(H,24,26,28)/t9-,10+
Definition date:	2021-08-02
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

6IT

6IT
Name:	~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
Formula:	C16 H16 Cl F3 N8
SMILES:	FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccc4nnc(Cl)n4n3)n1
InChi:	InChI=1S/C16H16ClF3N8/c17-15-26-25-13-6-5-12(27-28(13)15)23-10-3-1-9(2-4-10)22-11-7-8-21-14(24-11)16(18,19)20/h5-10H,1-4H2,(H,23,27)(H,21,22,24)/t9-,10+
Definition date:	2021-08-02
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

07Y

07Y
Name:	(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol
Formula:	C11 H13 N O7
SMILES:	OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH]1O
InChi:	InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11-/m0/s1
Definition date:	2021-06-07
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	(2~{S},3~{R},4~{R},5~{R})-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol

08U

08U
Name:	2-bromanyl-N-[(2S,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
Formula:	C7 H12 Br N O5
SMILES:	OC[CH]1O[CH](NC(=O)CBr)[CH](O)[CH]1O
InChi:	InChI=1S/C7H12BrNO5/c8-1-4(11)9-7-6(13)5(12)3(2-10)14-7/h3,5-7,10,12-13H,1-2H2,(H,9,11)/t3-,5-,6+,7-/m0/s1
Definition date:	2021-06-07
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	2-bromanyl-~{N}-[(2~{S},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide

09X

09X
Name:	2-bromanyl-N-[(2R,3R,4R,5S}-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
Formula:	C7 H12 Br N O5
SMILES:	OC[CH]1O[CH](NC(=O)CBr)[CH](O)[CH]1O
InChi:	InChI=1S/C7H12BrNO5/c8-1-4(11)9-7-6(13)5(12)3(2-10)14-7/h3,5-7,10,12-13H,1-2H2,(H,9,11)/t3-,5-,6+,7+/m0/s1
Definition date:	2021-06-07
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	2-bromanyl-~{N}-[(2~{R},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide

RWB

RWB
Name:	dodecaethylene glycol monomethyl ether
Formula:	C25 H52 O13
SMILES:	COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChi:	InChI=1S/C25H52O13/c1-27-4-5-29-8-9-31-12-13-33-16-17-35-20-21-37-24-25-38-23-22-36-19-18-34-15-14-32-11-10-30-7-6-28-3-2-26/h26H,2-25H2,1H3
Synonyms:	PEG-MME fragment n=12
Definition date:	2020-10-27
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

GZX

GZX
Name:	(1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
Formula:	C27 H42 N2 O5 S
SMILES:	C[CH]1CCC[C]2(C)O[CH]2C[CH](NC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O)C(C)=Cc3csc(C)n3
InChi:	InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
Synonyms:	Ixabepilone
Definition date:	2020-10-19
Last modified:	2021-11-09
Release date:	2021-03-24
Identifier:	(1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

XRD

XRD
Name:	Clobetasol propionate
Formula:	C25 H32 Cl F O5
SMILES:	C1=CC(C=C3C1(C)C2(C(CC4(C(C2CC3)CC(C4(OC(CC)=O)C(CCl)=O)C)C)O)F)=O
InChi:	InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
Synonyms:	(8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
Definition date:	2021-01-07
Last modified:	2021-11-08
Release date:	2021-10-27
Identifier:	(8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate

WVA

WVA
Name:	1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one
Formula:	C23 H22 F4 N4 O
SMILES:	C(n2c(nc1cc(CN)ccc12)CN5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F
InChi:	InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2
Synonyms:	Sisunatovir
Definition date:	2020-11-17
Last modified:	2021-11-08
Release date:	2021-04-21
Identifier:	1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one

ZFS

ZFS
Name:	N-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide
Formula:	C21 H17 F3 N4 O3
SMILES:	O=C(NC)c1cc(Oc2ccc(NC(=O)Nc3cc(ccc3)C(F)(F)F)cc2)ccn1
InChi:	InChI=1S/C21H17F3N4O3/c1-25-19(29)18-12-17(9-10-26-18)31-16-7-5-14(6-8-16)27-20(30)28-15-4-2-3-13(11-15)21(22,23)24/h2-12H,1H3,(H,25,29)(H2,27,28,30)
Definition date:	2021-04-19
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	N-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide

ZGD

ZGD
Name:	N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea
Formula:	C19 H14 Cl2 F3 N5 O2
SMILES:	CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cc(ccc3)C(F)(F)F)cc2Cl)ncn1
InChi:	InChI=1S/C19H14Cl2F3N5O2/c1-25-15-8-16(27-9-26-15)31-17-13(20)6-12(7-14(17)21)29-18(30)28-11-4-2-3-10(5-11)19(22,23)24/h2-9H,1H3,(H,25,26,27)(H2,28,29,30)
Definition date:	2021-04-19
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea

YCV

YCV
Name:	2-[4-(1~{H}-indazol-4-yl)-2-methanoyl-6-methoxy-phenoxy]-~{N},~{N}-dimethyl-ethanamide
Formula:	C19 H19 N3 O4
SMILES:	COc1cc(cc(C=O)c1OCC(=O)N(C)C)c2cccc3[nH]ncc23
InChi:	InChI=1S/C19H19N3O4/c1-22(2)18(24)11-26-19-13(10-23)7-12(8-17(19)25-3)14-5-4-6-16-15(14)9-20-21-16/h4-10H,11H2,1-3H3,(H,20,21)
Definition date:	2021-02-22
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	2-[4-(1~{H}-indazol-4-yl)-2-methanoyl-6-methoxy-phenoxy]-~{N},~{N}-dimethyl-ethanamide

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

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