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8IU
8IU
Name:(3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine
Formula:C18 H21 N5
SMILES:CN(C)C1CCN(C1)c1cc(nc2ccnn12)c1ccccc1
InChi:InChI=1S/C18H21N5/c1-21(2)15-9-11-22(13-15)18-12-16(14-6-4-3-5-7-14)20-17-8-10-19-23(17)18/h3-8,10,12,15H,9,11,13H2,1-2H3/t15-/m1/s1
Definition date:2021-09-20
Last modified:2021-11-12
Release date:2021-11-17
Identifier:(3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine
8IX
8IX
Name:N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine
Formula:C22 H29 N O3
SMILES:O=C(O)C(Cc1ccccc1)NC(=O)C12CC3(C)CC(CC(C)(C1)C3)C2
InChi:InChI=1S/C22H29NO3/c1-20-9-16-10-21(2,12-20)14-22(11-16,13-20)19(26)23-17(18(24)25)8-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,23,26)(H,24,25)/t16-,17-,20+,21-,22-/m1/s1
Definition date:2021-09-20
Last modified:2021-11-12
Release date:2021-11-17
Identifier:N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine
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
5QZ
5QZ
Name:5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
Formula:C22 H21 N3 O3
SMILES:CN(C)C(=O)c1cccc(c1)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
InChi:InChI=1S/C22H21N3O3/c1-24(2)21(26)17-7-3-5-15(11-17)16-6-4-8-18(12-16)25-20(14-9-10-14)19(13-23-25)22(27)28/h3-8,11-14H,9-10H2,1-2H3,(H,27,28)
Definition date:2021-07-14
Last modified:2021-11-12
Release date:2021-11-17
Identifier:5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
5RB
5RB
Name:5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid
Formula:C31 H34 N6 O3
SMILES:CCC[CH]1CCCCN1C(=O)c2cccc(c2)c3cccc(c3)n4ncc(C(O)=O)c4[CH]5C[CH]5c6cn(C)nn6
InChi:InChI=1S/C31H34N6O3/c1-3-8-23-12-4-5-14-36(23)30(38)22-11-6-9-20(15-22)21-10-7-13-24(16-21)37-29(27(18-32-37)31(39)40)26-17-25(26)28-19-35(2)34-33-28/h6-7,9-11,13,15-16,18-19,23,25-26H,3-5,8,12,14,17H2,1-2H3,(H,39,40)/t23-,25-,26-/m1/s1
Definition date:2021-07-14
Last modified:2021-11-12
Release date:2021-11-17
Identifier:5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid
5RQ
5RQ
Name:1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
Formula:C28 H37 N3 O3
SMILES:CCCC[CH]1CCCN1C(=O)[CH]2CCC[CH](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
InChi:InChI=1S/C28H37N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h5,8,11,17-20,22-23H,2-4,6-7,9-10,12-16H2,1H3,(H,33,34)/t20-,22+,23-/m1/s1
Definition date:2021-07-14
Last modified:2021-11-12
Release date:2021-11-17
Identifier:1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
5UI
5UI
Name:1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Formula:C19 H16 F3 N3 O3
SMILES:CC(C)Oc1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F
InChi:InChI=1S/C19H16F3N3O3/c1-11(2)28-13-6-3-5-12(9-13)15-7-4-8-16(24-15)25-17(19(20,21)22)14(10-23-25)18(26)27/h3-11H,1-2H3,(H,26,27)
Definition date:2021-07-14
Last modified:2021-11-12
Release date:2021-11-17
Identifier:1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
5UZ
5UZ
Name:5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid
Formula:C28 H30 F N3 O3
SMILES:CCC[CH]1CCCCN1C(=O)c2cccc(c2F)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
InChi:InChI=1S/C28H30FN3O3/c1-2-7-20-9-3-4-15-31(20)27(33)23-12-6-11-22(25(23)29)19-8-5-10-21(16-19)32-26(18-13-14-18)24(17-30-32)28(34)35/h5-6,8,10-12,16-18,20H,2-4,7,9,13-15H2,1H3,(H,34,35)/t20-/m1/s1
Definition date:2021-07-14
Last modified:2021-11-12
Release date:2021-11-17
Identifier:5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid
5VX
5VX
Name:1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Formula:C19 H15 F3 N4 O3
SMILES:CN(C)C(=O)c1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F
InChi:InChI=1S/C19H15F3N4O3/c1-25(2)17(27)12-6-3-5-11(9-12)14-7-4-8-15(24-14)26-16(19(20,21)22)13(10-23-26)18(28)29/h3-10H,1-2H3,(H,28,29)
Definition date:2021-07-14
Last modified:2021-11-12
Release date:2021-11-17
Identifier:1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
4IQ
4IQ
Name:4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
Formula:C19 H25 N3 O4 S2
SMILES:Cc1ccc(CN2CC[S](=O)(=O)N(CCc3ccc(cc3)[S](N)(=O)=O)C2)cc1
InChi:InChI=1S/C19H25N3O4S2/c1-16-2-4-18(5-3-16)14-21-12-13-27(23,24)22(15-21)11-10-17-6-8-19(9-7-17)28(20,25)26/h2-9H,10-15H2,1H3,(H2,20,25,26)
Definition date:2021-07-02
Last modified:2021-11-12
Release date:2021-11-17
Identifier:4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
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
J0C
J0C
Name:2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
Formula:C14 H17 N7 O
SMILES:NC1=NC(=O)c2c(CNCCC3(CCC#C)N=N3)c[nH]c2N1
InChi:InChI=1S/C14H17N7O/c1-2-3-4-14(20-21-14)5-6-16-7-9-8-17-11-10(9)12(22)19-13(15)18-11/h1,8,16H,3-7H2,(H4,15,17,18,19,22)
Definition date:2021-03-09
Last modified:2021-11-12
Release date:2021-11-17
Identifier:2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
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
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
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
TUH
TUH
Name:5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:C20 H20 N4 O3
SMILES:O=C1N(C(=NN1)c2c(O)cc(O)c(c2)C(C)C)c4cc3ccn(c3cc4)C
InChi:InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
Synonyms:Ganetespib
Definition date:2011-10-07
Last modified:2021-11-08
Release date:2012-09-14
Identifier:5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

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