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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C16H16F3N5OS/c1-22-8-7-20-13(22)12-9-23(2)15(25)24(12)14(26)21-11-6-4-3-5-10(11)16(17,18)19/h3-8,12H,9H2,1-2H3,(H,21,26)
LUVMDWAVJVUZKD-UHFFFAOYSA-N
CN1CC(N(C(=S)NC2=C(C=CC=C2)C(F)(F)F)C1=O)C1=NC=CN1C
C16H16F3N5OS
null
null
3-methyl-5-(1-methyl-1H-imidazol-2-yl)-2-oxo-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carbothioamide
null
null
null
InChI=1S/C21H21Cl2FN2O2S/c1-3-29-7-6-28-21(27)10-16(17-9-15(24)4-5-19(17)22)18(11-25)14-8-20(23)13(2)26-12-14/h4-5,8-9,12,16,18H,3,6-7,10H2,1-2H3/t16-,18-/m1/s1
LUVOVDQJSFHPER-AWMLGPFDSA-N
CCSCCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(C)C(Cl)=C1)C1=C(Cl)C=CC(F)=C1
C21H21Cl2FN2O2S
null
null
2-(ethylsulfanyl)ethyl (3S,4S)-3-(2-chloro-5-fluorophenyl)-4-(5-chloro-6-methylpyridin-3-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C14H9BrCl4N4O3/c15-10-2-1-9(26-10)12(24)21-8(4-20)6-25-5-7-3-11(16)23-13(22-7)14(17,18)19/h1-3,8H,5-6H2,(H,21,24)
LUVOZOZKXATXAP-UHFFFAOYSA-N
ClC1=CC(COCC(NC(=O)C2=CC=C(Br)O2)C#N)=NC(=N1)C(Cl)(Cl)Cl
C14H9BrCl4N4O3
null
null
5-bromo-N-(2-{[6-chloro-2-(trichloromethyl)pyrimidin-4-yl]methoxy}-1-cyanoethyl)furan-2-carboxamide
null
null
null
InChI=1S/C16H11F2IN6O4S/c1-2-30(27,28)14-12(21-16-20-11(19)5-6-24(14)16)25-13(26)9-7-8(29-15(17)18)3-4-10(9)22-23-25/h3-7,15H,2H2,1H3
LUVPKYYCWSPIQD-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(I)C=CN12)N1N=NC2=CC=C(OC(F)F)C=C2C1=O
C16H11F2IN6O4S
null
null
6-(difluoromethoxy)-3-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-a]pyrimidin-2-yl]-3,4-dihydro-1,2,3-benzotriazin-4-one
null
null
null
InChI=1S/C14H8F3N5O4S/c1-25-12-8(6-27-21-12)11-9(2-3-10(20-11)22(23)24)26-13-18-4-7(5-19-13)14(15,16)17/h2-6H,1H3
LUVQNOAUGBUTOW-UHFFFAOYSA-N
COC1=NSC=C1C1=C(OC2=NC=C(C=N2)C(F)(F)F)C=CC(=N1)[N](=O)=O
C14H8F3N5O4S
null
null
2-{[2-(3-methoxy-1,2-thiazol-4-yl)-6-nitropyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C25H24ClF3N4O4S/c1-6-38-23-14(3)22(36-15(23)4)16-11-18(26)21(10-13(16)2)35-12-17-19(33-24(34)32(5)30-31-33)8-7-9-20(17)37-25(27,28)29/h7-11H,6,12H2,1-5H3
LUVRELXUNYOJBC-UHFFFAOYSA-N
CCSC1=C(C)OC(=C1C)C1=CC(Cl)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1C
C25H24ClF3N4O4S
null
null
1-[2-({2-chloro-4-[4-(ethylsulfanyl)-3,5-dimethylfuran-2-yl]-5-methylphenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H20B.C14H28N2O4.Li/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-7-17-9-3-16-4-10-18-8-2-15(1)5-11-19-13-14-20-12-6-16;/h1-20H;1-14H2;/q-1;;+1
LUVRVSFTTJJMAA-UHFFFAOYSA-N
C1C[O]2CC[N]34CC[O]5CC[N]67CC[O]1[Li+]2356[O](CC7)CC4.C1=CC=[C-](C=C1)[B+3]([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1
C38H48BLiN2O4
null
null
null
null
null
null
InChI=1S/C26H27FN6O3/c27-24-19-3-1-2-16(30-19)10-21(24)33(17-5-6-17)26-29-12-20(31-32-26)18-7-4-14(8-22(18)34)15-9-23-25(28-11-15)36-13-35-23/h4,7-9,11-12,16-17,19,21,24,30,34H,1-3,5-6,10,13H2/t16-,19+,21-,24+/m1/s1
LUVSBHUBHBEBKF-HSXWNHFCSA-N
[H][C@]12CCC[C@]([H])(N1)[C@H](F)[C@@H](C2)N(C1CC1)C1=NN=C(C=N1)C1=C(O)C=C(C=C1)C1=CN=C2OCOC2=C1
C26H27FN6O3
[H]C12CCCC([H])(N1)C(F)C(C2)N(C1CC1)C1=NN=C(C=N1)C1=C(O)C=C(C=C1)C1=CN=C2OCOC2=C1
null
2-(3-{cyclopropyl[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino}-1,2,4-triazin-6-yl)-5-{2H-[1,3]dioxolo[4,5-b]pyridin-6-yl}phenol
null
null
null
InChI=1S/C23H20ClF3N4O3S2/c1-4-14-16(12-35-21(14)33-3)13-8-9-19(17(24)10-13)34-11-15-18(31-22(32)30(2)28-29-31)6-5-7-20(15)36-23(25,26)27/h5-10,12H,4,11H2,1-3H3
LUVUKVDHOYWKFH-UHFFFAOYSA-N
CCC1=C(OC)SC=C1C1=CC(Cl)=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1
C23H20ClF3N4O3S2
null
null
1-(2-{[2-chloro-4-(4-ethyl-5-methoxythiophen-3-yl)phenoxy]methyl}-3-[(trifluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C39H48FN7O4.CH2O2/c1-39(2,3)51-38(50)45-21-19-44(20-22-45)29-10-8-26(9-11-29)30-23-31(27-7-5-16-46(25-27)34(48)14-18-47-17-6-15-41-47)35(40)36-32(30)24-33(42-36)37(49)43(4)28-12-13-28;2-1-3/h6,8-11,15,17,23-24,27-28,42H,5,7,12-14,16,18-22,25H2,1-4H3;1H,(H,2,3)/t27-;/m0./s1
LUVVBHNOXNBMFS-YCBFMBTMSA-N
OC=O.CN(C1CC1)C(=O)C1=CC2=C(C=C([C@H]3CCCN(C3)C(=O)CCN3C=CC=N3)C(F)=C2N1)C1=CC=C(C=C1)N1CCN(CC1)C(=O)OC(C)(C)C
C40H50FN7O6
OC=O.CN(C1CC1)C(=O)C1=CC2=C(C=C(C3CCCN(C3)C(=O)CCN3C=CC=N3)C(F)=C2N1)C1=CC=C(C=C1)N1CCN(CC1)C(=O)OC(C)(C)C
null
formic acid; tert-butyl 4-(4-{2-[cyclopropyl(methyl)carbamoyl]-7-fluoro-6-[(3R)-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl]-1H-indol-4-yl}phenyl)piperazine-1-carboxylate
null
null
null
InChI=1S/C14H6ClIO2/c15-9-5-1-3-7-11(9)13(17)8-4-2-6-10(16)12(8)14(7)18/h1-6H
LUVYYVFXCPVXTB-UHFFFAOYSA-N
ClC1=C2C(=O)C3=CC=CC(I)=C3C(=O)C2=CC=C1
C14H6ClIO2
null
null
1-chloro-5-iodo-9,10-dihydroanthracene-9,10-dione
null
null
null
InChI=1S/C25H16Cl3F3N4O7/c1-4-13-18(11(3)36)34-35(20-16(28)9-12(10-32-20)25(29,30)31)19(13)33-24(39)42-23(22(38)40-5-2)41-21(37)17-14(26)7-6-8-15(17)27/h1,6-10,23H,5H2,2-3H3,(H,33,39)
LUWDXZKBHDBMPU-UHFFFAOYSA-N
CCOC(=O)C(OC(=O)NC1=C(C#C)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(C)=O)OC(=O)C1=C(Cl)C=CC=C1Cl
C25H16Cl3F3N4O7
null
null
ethyl 2-[({3-acetyl-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-ethynyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(2,6-dichlorobenzoyloxy)acetate
null
null
null
InChI=1S/C22H22ClN3O6S/c23-17-11-19-18(9-15(17)12-24)25-33(29,30)21-10-14(22(27)28)4-5-20(21)32-8-7-31-13-16-3-1-2-6-26(16)19/h4-5,9-11,16,25H,1-3,6-8,13H2,(H,27,28)/t16-/m1/s1
LUWFMBVHUBEDIV-MRXNPFEDSA-N
C1CCN2[C@H](C1)COCCOC3=C(C=C(C=C3)C(=O)O)S(=O)(=O)NC4=C2C=C(C(=C4)C#N)Cl
C22H22ClN3O6S
C1CCN2C(C1)COCCOC3=C(C=C(C=C3)C(=O)O)S(=O)(=O)NC4=C2C=C(C(=C4)C#N)Cl
(21R)-4-chloro-5-cyano-9,9-dioxo-16,19-dioxa-9lambda6-thia-1,8-diazatetracyclo[19.4.0.02,7.010,15]pentacosa-2(7),3,5,10(15),11,13-hexaene-12-carboxylic acid
(21R)-4-chloro-5-cyano-9,9-dioxo-16,19-dioxa-9λ⁶-thia-1,8-diazatetracyclo[19.4.0.0²,⁷.0¹⁰,¹⁵]pentacosa-2,4,6,10,12,14-hexaene-12-carboxylic acid
null
null
null
InChI=1S/C20H29N3/c1-5-23-19-7-6-12-21-18(20(19)16(4)22-23)11-10-17-9-8-14(2)15(3)13-17/h8-9,13,18,21H,5-7,10-12H2,1-4H3
LUWFYLKYZOUBSF-UHFFFAOYSA-N
CCN1N=C(C)C2=C1CCCNC2CCC1=CC(C)=C(C)C=C1
C20H29N3
CCN1C2=C(C(NCCC2)CCC3=CC(=C(C=C3)C)C)C(=N1)C
4-[2-(3,4-dimethylphenyl)ethyl]-1-ethyl-3-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine
4-[2-(3,4-dimethylphenyl)ethyl]-1-ethyl-3-methyl-1H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepine
null
{"ep":2,"jp":1,"us":1,"wo":1}
null
InChI=1S/C19H28N2O2/c1-4-19(16-10-8-7-9-11-16)13-12-17(22)21(18(19)23)15-14-20(5-2)6-3/h7-11H,4-6,12-15H2,1-3H3
LUWFYTURWRQAKC-UHFFFAOYSA-N
CCN(CC)CCN1C(=O)CCC(CC)(C1=O)C1=CC=CC=C1
C19H28N2O2
null
null
1-[2-(diethylamino)ethyl]-3-ethyl-3-phenylpiperidine-2,6-dione
null
null
null
InChI=1S/C13H20NS.HI/c1-10-14(2)12-11(15-10)6-5-9-13(12)7-3-4-8-13;/h3-9H2,1-2H3;1H/q+1;/p-1
LUWIXTNETDWLPW-UHFFFAOYSA-M
[I-].CC1=[N+](C)C2=C(CCCC22CCCC2)S1
C13H20INS
null
null
2,3-dimethyl-6,7-dihydro-5H-spiro[1,3-benzothiazole-4,1'-cyclopentan]-3-ium iodide
null
null
null
InChI=1S/C28H29F3N2O3/c1-4-24-25(15-32-36-17-20-6-5-7-22(14-20)28(29,30)31)33-18(2)26(21-10-11-21)27(24)35-16-19-8-12-23(34-3)13-9-19/h5-9,12-15,21H,4,10-11,16-17H2,1-3H3
LUWKUCSQTIOKAE-UHFFFAOYSA-N
CCC1=C(OCC2=CC=C(OC)C=C2)C(C2CC2)=C(C)N=C1C=NOCC1=CC(=CC=C1)C(F)(F)F
C28H29F3N2O3
null
null
({5-cyclopropyl-3-ethyl-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-yl}methylidene)({[3-(trifluoromethyl)phenyl]methoxy})amine
null
null
null
InChI=1S/C32H31ClF4N2O2/c33-24-15-38-16-25-28(24)31(40)27(30(36)37)23(17-39-21-7-4-8-22(39)14-13-21)26(18-5-2-1-3-6-18)32(31,41-25)20-11-9-19(10-12-20)29(34)35/h1-3,5-6,9-12,15-16,21-23,26-27,29-30,40H,4,7-8,13-14,17H2/t21?,22?,23-,26-,27-,31-,32+/m1/s1
LUWRFNPFAYUQJU-UIDSGBMUSA-N
O[C@@]12[C@@H](C(F)F)[C@H](CN3C4CCC3CCC4)[C@@H](C3=CC=CC=C3)[C@@]1(OC1=CN=CC(Cl)=C21)C1=CC=C(C=C1)C(F)F
C32H31ClF4N2O2
null
null
(2R,3S,4R,5S,6R)-4-({8-azabicyclo[3.2.1]octan-8-yl}methyl)-12-chloro-3-(difluoromethyl)-6-[4-(difluoromethyl)phenyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-2-ol
null
null
null
InChI=1S/C16H13N3O/c1-2-18-15(20)11-7-3-5-9-13(11)19-14-10-6-4-8-12(14)17-16(18)19/h3-10H,2H2,1H3
LUWSRFLYQUZCLH-UHFFFAOYSA-N
CCN1C(=O)C2=CC=CC=C2N3C1=NC4=CC=CC=C43
C16H13N3O
CCN1C(=O)C2=CC=CC=C2N3C1=NC4=CC=CC=C43
6-ethylbenzimidazolo[1,2-a]quinazolin-5-one
9-ethyl-1,9,11-triazatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
null
null
null
InChI=1S/C50H29B2NO2/c1-3-12-31(13-4-1)53(32-14-5-2-6-15-32)33-24-22-30(23-25-33)44-34-26-28-42-49-45(34)48-46-35(44)27-29-43-50(46)52(37-17-8-10-21-41(37)55-43)39-19-11-18-38(47(39)48)51(49)36-16-7-9-20-40(36)54-42/h1-29H
LUWUNMLMPKPJBT-UHFFFAOYSA-N
O1C2=CC=CC=C2B2C3=C4C(=CC=C3)B3C5=CC=CC=C5OC5=C3C3=C4C4=C(C=CC1=C24)C(C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)=C3C=C5
C50H29B2NO2
null
null
4-{11,21-dioxa-4,28-diboradecacyclo[18.14.2.0²,¹⁵.0³,¹².0⁴,³³.0⁵,¹⁰.0¹⁷,³⁵.0²²,²⁷.0²⁸,³⁶.0²⁹,³⁴]hexatriaconta-1,3(12),5,7,9,13,15,17(35),18,20(36),22,24,26,29(34),30,32-hexadecaen-16-yl}-N,N-diphenylaniline
null
null
null
InChI=1S/C19H14BrFN2O3/c1-11-9-12(7-8-15(11)21)17-22-10-13(19(25)26-2)18(24)23(17)16-6-4-3-5-14(16)20/h3-10H,1-2H3
LUXBOAISFYFVSV-UHFFFAOYSA-N
COC(=O)C1=CN=C(N(C1=O)C1=C(Br)C=CC=C1)C1=CC(C)=C(F)C=C1
C19H14BrFN2O3
null
null
methyl 1-(2-bromophenyl)-2-(4-fluoro-3-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C18H34N6O6.H2O4S/c25-11-17(29)9-23-3-1-21(13-23)7-15(27)5-19-20-6-16(28)8-22-2-4-24(14-22)10-18(30)12-26;1-5(2,3)4/h1-4,13-20,25-30H,5-12H2;(H2,1,2,3,4)/q+2;/p-2
LUXJRBRJVHZHOH-UHFFFAOYSA-L
[O-][S]([O-])(=O)=O.OCC(O)CN1C=C[N+](CC(O)CNNCC(O)C[N+]2=CN(CC(O)CO)C=C2)=C1
C18H34N6O10S
null
null
1-(2,3-dihydroxypropyl)-3-[3-(2-{3-[1-(2,3-dihydroxypropyl)-1H-imidazol-3-ium-3-yl]-2-hydroxypropyl}hydrazin-1-yl)-2-hydroxypropyl]-1H-imidazol-3-ium sulfate
null
null
null
InChI=1S/C59H35N3/c1-2-15-37(16-3-1)47-33-49-44-23-9-7-21-42(44)48(34-50(49)43-22-8-6-20-41(43)47)38-29-31-39(32-30-38)59-60-56-57-51(35-52-46-25-11-13-27-55(46)62(59)58(52)56)45-24-10-12-26-54(45)61(57)53-28-14-18-36-17-4-5-19-40(36)53/h1-35H
LUXJYGUGBLUTIC-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC2=C(C=C(C3=CC=C(C=C3)C3=NC4=C5N3C3=CC=CC=C3C5=CC3=C4N(C4=CC=CC=C34)C3=CC=CC4=C3C=CC=C4)C3=CC=CC=C23)C2=CC=CC=C12
C59H35N3
null
null
3-(naphthalen-1-yl)-20-[4-(12-phenylchrysen-6-yl)phenyl]-3,19,21-triazahexacyclo[10.9.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸.0¹⁹,²²]docosa-1(22),2(10),4,6,8,11,13,15,17,20-decaene
null
null
null
InChI=1S/C86H139N5O18S/c1-15-17-19-21-23-25-27-29-31-33-35-37-39-49-73(93)103-58-62(105-74(94)50-40-38-36-34-32-30-28-26-24-22-20-18-16-2)60-110-61-71(90-79(99)69(52-55-76(96)107-84(6,7)8)91-82(102)104-59-67-65-47-43-41-45-63(65)64-46-42-44-48-66(64)67)80(100)89-68(51-54-75(95)106-83(3,4)5)78(98)87-57-72(92)88-70(81(10...
LUXKHUAMIQWWFX-UEAVTZPMSA-N
CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCC
C86H139N5O18S
null
null
1,5-di-tert-butyl (2R)-2-{2-[(2S)-2-[(2R)-3-{[(2R)-2,3-bis(hexadecanoyloxy)propyl]sulfanyl}-2-[(2S)-5-(tert-butoxy)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-5-oxopentanamido]propanamido]-5-(tert-butoxy)-5-oxopentanamido]acetamido}pentanedioate
null
null
null
InChI=1S/C17H13F6N3O5S/c18-16(19,20)30-13-4-3-10(7-14(13)31-32(28,29)17(21,22)23)15(27)26-25-12-5-6-24-8-11(12)9-1-2-9/h3-9H,1-2H2,(H,24,25)(H,26,27)
LUXPLFXMFBQBKQ-UHFFFAOYSA-N
FC(F)(F)OC1=C(O[S](=O)(=O)C(F)(F)F)C=C(C=C1)C(=O)NNC1=CC=NC=C1C1CC1
C17H13F6N3O5S
null
null
5-[N'-(3-cyclopropylpyridin-4-yl)hydrazinecarbonyl]-2-(trifluoromethoxy)phenyl trifluoromethanesulfonate
null
null
null
InChI=1S/C11H7Cl2F3N4O3S/c12-10(13)24(21,18-5-17)2-1-6-3-7(22-4-6)8-19-9(23-20-8)11(14,15)16/h3-4,10H,1-2H2
LUXRHLAZVYUSHI-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC(CC[S](=O)(=NC#N)C(Cl)Cl)=CO1
C11H7Cl2F3N4O3S
null
null
(cyanoimino)(dichloromethyl)(2-{5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]furan-3-yl}ethyl)-λ⁶-sulfanone
null
null
null
InChI=1S/C26H24F4N4O9/c1-13-8-15(6-7-19(13)42-14(2)24(37)41-12-23(36)31(3)4)43-20-10-17(16(27)9-18(20)34(39)40)33-22(35)11-21(26(28,29)30)32(5)25(33)38/h6-11,14H,12H2,1-5H3
LUXYWXAWFFCNIG-UHFFFAOYSA-N
CC(OC1=C(C)C=C(OC2=C(C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)[N](=O)=O)C=C1)C(=O)OCC(=O)N(C)C
C26H24F4N4O9
null
null
(dimethylcarbamoyl)methyl 2-(4-{4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-nitrophenoxy}-2-methylphenoxy)propanoate
null
null
null
InChI=1S/C16H16OS/c1-11-5-3-7-13-14-8-4-6-12(2)16(14)10-18(17)9-15(11)13/h3-8H,9-10H2,1-2H3
LUXZEMNGULGFCG-UHFFFAOYSA-N
CC1=C2C[S](=O)CC3=C(C)C=CC=C3C2=CC=C1
C16H16OS
null
null
6,12-dimethyl-9λ⁴-thiatricyclo[9.4.0.0²,⁷]pentadeca-1(15),2,4,6,11,13-hexaen-9-one
null
null
null
InChI=1S/C48H37NSi/c1-6-17-38(18-7-1)40-29-33-42(34-30-40)49(43-35-31-41(32-36-43)39-19-8-2-9-20-39)44-21-16-28-48(37-44)50(45-22-10-3-11-23-45,46-24-12-4-13-25-46)47-26-14-5-15-27-47/h1-37H
LUXZYCXYCAQXJF-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC(=C1)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C48H37NSi
null
null
N-{[1,1'-biphenyl]-4-yl}-N-[3-(triphenylsilyl)phenyl]-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C24H32F2N2O5.ClH/c1-14-23(33-13-24(2,3)4)32-12-19(27-14)21(29)18(28-22(30)20-6-5-7-31-20)10-15-8-16(25)11-17(26)9-15;/h5-9,11,14,18-19,21,23,27,29H,10,12-13H2,1-4H3,(H,28,30);1H/t14-,18-,19+,21-,23-;/m0./s1
LUYCALOBLDZXJC-OXASTGABSA-N
Cl.[H][C@@]1(CO[C@@H](OCC(C)(C)C)[C@H](C)N1)[C@@H](O)[C@H](CC1=CC(F)=CC(F)=C1)NC(=O)C1=CC=CO1
C24H33ClF2N2O5
null
null
N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]furan-2-carboxamide hydrochloride
null
null
null
InChI=1S/C28H35FN6O/c29-23-10-2-1-9-22(23)18-21-8-6-16-34(19-21)20-26-24(12-5-14-30-26)32-28(36)33-25-11-3-4-13-27(25)35-17-7-15-31-35/h1-4,7,9-11,13,15,17,21,24,26,30H,5-6,8,12,14,16,18-20H2,(H2,32,33,36)
LUYJBUKSRYICLH-UHFFFAOYSA-N
FC1=C(CC2CCCN(CC3NCCCC3NC(=O)NC3=C(C=CC=C3)N3C=CC=N3)C2)C=CC=C1
C28H35FN6O
null
null
3-[2-({3-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)piperidin-3-yl]-1-[2-(1H-pyrazol-1-yl)phenyl]urea
null
null
null
InChI=1S/C25H34F6N4O6S/c1-23(2,3)18(34-22(39)25(29,30)31)21(38)35-11-13-9-24(27,28)10-15(13)17(35)20(37)33-14(8-16(26)42(4,40)41)7-12-5-6-32-19(12)36/h8,12-15,17-18H,5-7,9-11H2,1-4H3,(H,32,36)(H,33,37)(H,34,39)/b16-8+/t12-,13-,14+,15-,17+,18-/m0/s1
LUYJMHJEFOHLMN-GHWWXCEISA-N
CC(C)(C)[C@H](C(=O)N1C[C@@H]2CC(C[C@@H]2[C@@H]1C(=O)N[C@H](C[C@@H]3CCNC3=O)/C=C(\F)/S(=O)(=O)C)(F)F)NC(=O)C(F)(F)F
C25H34F6N4O6S
CC(C)(C)C(C(=O)N1CC2CC(CC2C1C(=O)NC(CC3CCNC3=O)C=C(F)S(=O)(=O)C)(F)F)NC(=O)C(F)(F)F
(3R,3aS,6aR)-2-[(2R)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-difluoro-N-[(E,2R)-4-fluoro-4-methylsulfonyl-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
(1R,3aR,6aS)-2-[(2R)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-5,5-difluoro-N-[(2R,3E)-4-fluoro-4-methanesulfonyl-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl]-octahydrocyclopenta[c]pyrrole-1-carboxamide
null
null
null
InChI=1S/C25H34F6N4O6S/c1-23(2,3)18(34-22(39)25(29,30)31)21(38)35-11-13-9-24(27,28)10-15(13)17(35)20(37)33-14(8-16(26)42(4,40)41)7-12-5-6-32-19(12)36/h8,12-15,17-18H,5-7,9-11H2,1-4H3,(H,32,36)(H,33,37)(H,34,39)/b16-8+/t12-,13-,14+,15-,17+,18+/m1/s1
LUYJMHJEFOHLMN-ZHFHMQHBSA-N
CC(C)(C)[C@H](C(=O)N1C[C@H]2CC(C[C@H]2[C@H]1C(=O)N[C@@H](C[C@H]3CCNC3=O)/C=C(\F)/S(=O)(=O)C)(F)F)NC(=O)C(F)(F)F
C25H34F6N4O6S
CC(C)(C)C(C(=O)N1CC2CC(CC2C1C(=O)NC(CC3CCNC3=O)C=C(F)S(=O)(=O)C)(F)F)NC(=O)C(F)(F)F
(3S,3aR,6aS)-2-[(2R)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-difluoro-N-[(E,2S)-4-fluoro-4-methylsulfonyl-1-[(3R)-2-oxopyrrolidin-3-yl]but-3-en-2-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
(1S,3aS,6aR)-2-[(2R)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-5,5-difluoro-N-[(2S,3E)-4-fluoro-4-methanesulfonyl-1-[(3R)-2-oxopyrrolidin-3-yl]but-3-en-2-yl]-octahydrocyclopenta[c]pyrrole-1-carboxamide
null
null
null
InChI=1S/C16H11Cl2FN2O5/c1-21-15(22)12(13(14(18)20-21)26-16(23)24-2)11-8-5-7(17)3-4-10(8)25-6-9(11)19/h3-5H,6H2,1-2H3
LUYJUUQBXWMBTR-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(C)N=C1Cl)C1=C(F)COC2=CC=C(Cl)C=C12
C16H11Cl2FN2O5
null
null
3-chloro-5-(6-chloro-3-fluoro-2H-chromen-4-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C20H16F6N4O5/c1-29-17(32)14(7-28-29)15(31)13-6-27-16(30(18(13)33)8-35-9-34-2)10-3-11(19(21,22)23)5-12(4-10)20(24,25)26/h3-7,32H,8-9H2,1-2H3
LUYMQBSRNHCQBG-UHFFFAOYSA-N
COCOCN1C(=O)C(=CN=C1C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)C1=C(O)N(C)N=C1
C20H16F6N4O5
null
null
2-[3,5-bis(trifluoromethyl)phenyl]-5-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-3-[(methoxymethoxy)methyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C29H23F4N3O3S/c30-20-11-16(26(37)38)12-21-24(20)34-27(40-21)36-9-7-28(8-10-36)13-17(14-28)22-23(35-39-25(22)15-5-6-15)18-3-1-2-4-19(18)29(31,32)33/h1-4,11-13,15H,5-10,14H2,(H,37,38)
LUYOTEBFELJFAE-UHFFFAOYSA-N
C1CC1C2=C(C(=NO2)C3=CC=CC=C3C(F)(F)F)C4=CC5(C4)CCN(CC5)C6=NC7=C(C=C(C=C7S6)C(=O)O)F
C29H23F4N3O3S
O=C(O)c1cc(F)c2nc(N3CCC4(C=C(c5c(-c6ccccc6C(F)(F)F)noc5C5CC5)C4)CC3)sc2c1
2-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
2-(2-{5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl}-7-azaspiro[3.5]non-1-en-7-yl)-4-fluoro-1,3-benzothiazole-6-carboxylic acid
null
null
null
InChI=1S/C22H21F2N5O3S/c1-28-22(30)29(27-26-28)18-4-2-3-16(13-5-6-13)17(18)12-31-25-11-19-20(33-19)14-7-9-15(10-8-14)32-21(23)24/h2-4,7-11,13,19-21H,5-6,12H2,1H3
LUYPIUOAYPIMAB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CON=CC2SC2C2=CC=C(OC(F)F)C=C2)C(=CC=C1)C1CC1
C22H21F2N5O3S
null
null
1-[3-cyclopropyl-2-({[({3-[4-(difluoromethoxy)phenyl]thiiran-2-yl}methylidene)amino]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H23N3O4/c1-3-28-21(26)17(14-23)12-19(13-18(15-24)22(27)29-4-2)25-11-7-9-16-8-5-6-10-20(16)25/h5-11,17-18H,3-4,12-13H2,1-2H3
LUYRPHIMUWUXJD-UHFFFAOYSA-N
CCOC(=O)C(C[C-](CC(C#N)C(=O)OCC)[N+]1=CC=CC2=C1C=CC=C2)C#N
C22H23N3O4
null
null
2,6-dicyano-1,7-diethoxy-1,7-dioxo-4-(quinolin-1-ium-1-yl)heptan-4-ide
null
null
null
InChI=1S/C11H10ClN3O.ClH/c1-16-9-4-2-3-8(5-9)15-11-6-10(12)13-7-14-11;/h2-7H,1H3,(H,13,14,15);1H
LUYSCEJPUJHBFT-UHFFFAOYSA-N
Cl.COC1=CC=CC(NC2=NC=NC(Cl)=C2)=C1
C11H11Cl2N3O
null
null
6-chloro-N-(3-methoxyphenyl)pyrimidin-4-amine hydrochloride
null
null
null
InChI=1S/C18H18N4O/c19-11-16(12-5-2-1-3-6-12)22-15-9-10-21-17-13(15)7-4-8-14(17)18(20)23/h1-10,16H,11,19H2,(H2,20,23)(H,21,22)/t16-/m1/s1
MUTXAXOXPDZSGG-MRXNPFEDSA-N
C1=CC=C(C=C1)[C@@H](CN)NC2=C3C=CC=C(C3=NC=C2)C(=O)N
C18H18N4O
C1=CC=C(C=C1)C(CN)NC2=C3C=CC=C(C3=NC=C2)C(=O)N
4-[[(1S)-2-amino-1-phenylethyl]amino]quinoline-8-carboxamide
4-{[(1S)-2-amino-1-phenylethyl]amino}quinoline-8-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004537","CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0000283","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150"],"substituents...
{"sg":1,"jp":2,"wo":1,"cn":2,"ea":1,"ca":1,"us":4}
null
InChI=1S/C54H76N8O12S/c1-12-19-41(49(68)61-43(30-72-53(7,8)9)48(67)55-29-45(64)73-40-22-17-14-18-23-40)59-50(69)42(28-33(2)3)60-47(66)35(5)57-46(65)34(4)58-51(70)44(31-75-32-56-36(6)63)62-52(71)74-54(10,11)39-26-24-38(25-27-39)37-20-15-13-16-21-37/h13-18,20-27,33-35,41-44H,12,19,28-32H2,1-11H3,(H,55,67)(H,56,63)(H,57,6...
MUUDPMLLGRUAKC-MEHPLSNMSA-N
CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CSCNC(C)=O)NC(=O)OC(C)(C)C1=CC=C(C=C1)C1=CC=CC=C1)C(=O)N[C@@H](COC(C)(C)C)C(=O)NCC(=O)OC1=CC=CC=C1
C54H76N8O12S
null
null
phenyl 2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-({[(2-{[1,1'-biphenyl]-4-yl}propan-2-yl)oxy]carbonyl}amino)-3-[(acetamidomethyl)sulfanyl]propanamido]propanamido]propanamido]-4-methylpentanamido]pentanamido]-3-(tert-butoxy)propanamido]acetate
null
null
null
InChI=1S/C45H27Cl/c46-30-23-24-36-37(25-30)38-26-39-33-19-11-12-22-41(33)45(28-13-3-1-4-14-28,29-15-5-2-6-16-29)42(39)27-40(38)44-35-21-10-8-18-32(35)31-17-7-9-20-34(31)43(36)44/h1-27H
MUUGFDOCSWDXCD-UHFFFAOYSA-N
C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=C2C=C5C(=C4)C6=C(C=CC(=C6)Cl)C7=C5C8=CC=CC=C8C9=CC=CC=C97)C1=CC=CC=C1
C45H27Cl
C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=C2C=C5C(=C4)C6=C(C=CC(=C6)Cl)C7=C5C8=CC=CC=C8C9=CC=CC=C97)C1=CC=CC=C1
17-chloro-5,5-diphenyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15(20),16,18,22,24,26,28,30,32-hexadecaene
17-chloro-5,5-diphenyloctacyclo[19.12.0.0²,¹⁴.0⁴,¹².0⁶,¹¹.0¹⁵,²⁰.0²²,²⁷.0²⁸,³³]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene
null
null
null
InChI=1S/C48H72N12O15/c1-6-25(4)39(46(72)55-32(14-16-38(64)65)41(67)57-34(20-28-21-51-23-52-28)43(69)53-26(5)48(74)75)59-42(68)31(13-15-37(50)63)54-45(71)36-8-7-17-60(36)47(73)35(22-61)58-44(70)33(18-24(2)3)56-40(66)30(49)19-27-9-11-29(62)12-10-27/h9-12,21,23-26,30-36,39,61-62H,6-8,13-20,22,49H2,1-5H3,(H2,50,63)(H,51,5...
MUUKNLTWRXCVEK-LIPHGBJWSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C)C(O)=O
C48H72N12O15
null
null
(4S)-4-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-3-methylpentanamido]-4-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C18H20ClNO5S/c1-22-10-13(17(21)23-2)8-12-9-14(4-5-15(12)19)25-7-6-16-18(24-3)26-11-20-16/h4-5,9-11H,6-8H2,1-3H3
MUUMAMKLTONVPM-UHFFFAOYSA-N
COC=C(CC1=CC(OCCC2=C(OC)SC=N2)=CC=C1Cl)C(=O)OC
C18H20ClNO5S
null
null
methyl 2-({2-chloro-5-[2-(5-methoxy-1,3-thiazol-4-yl)ethoxy]phenyl}methyl)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C35H60N16O13S2/c36-16(14-65)27(57)45-13-25(54)51-9-3-6-22(51)32(62)49-19(10-23(37)52)30(60)48-18(5-2-8-43-35(40)41)29(59)47-17(4-1-7-42-34(38)39)28(58)44-12-24(53)46-20(11-26(55)56)31(61)50-21(15-66)33(63)64/h16-22,65-66H,1-15,36H2,(H2,37,52)(H,44,58)(H,45,57)(H,46,53)(H,47,59)(H,48,60)(H,49,62)(H,50,61)(H,55,...
MUUMDASLBMNLKC-CPDXTSBQSA-N
N[C@@H](CS)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(O)=O
C35H60N16O13S2
NC(CS)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NCC(=O)NC(CC(O)=O)C(=O)NC(CS)C(O)=O
null
(3S)-3-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-{2-[(2R)-2-amino-3-sulfanylpropanamido]acetyl}pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]acetamido}-3-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C29H32F4N4O2S2/c1-37-14-12-23(22(30)17-37)36-25-6-3-5-20-21(16-29(31,32)33)27(40-28(20)25)7-4-13-35-24-11-10-19(15-26(24)39-2)41(34,38)18-8-9-18/h3,5-6,10-11,15,18,22-23,34-36H,8-9,12-14,16-17H2,1-2H3/t22-,23+,41+/m0/s1
MUUNNXMUSODPQY-KTHUSZSDSA-N
CN1CC[C@H]([C@H](C1)F)NC2=CC=CC3=C2SC(=C3CC(F)(F)F)C#CCNC4=C(C=C(C=C4)[S@](=N)(=O)C5CC5)OC
C29H32F4N4O2S2
CN1CCC(C(C1)F)NC2=CC=CC3=C2SC(=C3CC(F)(F)F)C#CCNC4=C(C=C(C=C4)S(=N)(=O)C5CC5)OC
(3S,4R)-N-[2-[3-[4-(cyclopropylsulfonimidoyl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
[cyclopropyl(4-{[3-(7-{[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino}-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl)prop-2-yn-1-yl]amino}-3-methoxyphenyl)imino-λ⁶-sulfanyl]one
null
null
null
InChI=1S/C61H45NO/c1-59(2)51-23-13-11-21-48(51)57-54(59)34-33-47-49-36-41(31-35-56(49)63-58(47)57)62(42-30-32-46-43-18-8-12-22-50(43)60(3,4)55(46)37-42)40-28-26-39(27-29-40)61(38-16-6-5-7-17-38)52-24-14-9-19-44(52)45-20-10-15-25-53(45)61/h5-37H,1-4H3
MUUQPFQYCGEXIK-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1)C1=CC=C2OC3=C(C=CC4=C3C3=CC=CC=C3C4(C)C)C2=C1
C61H45NO
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1)C1=CC=C2OC3=C(C=CC4=C3C3=CC=CC=C3C4(C)C)C2=C1
null
N-(9,9-dimethyl-9H-fluoren-2-yl)-9,9-dimethyl-N-[4-(9-phenyl-9H-fluoren-9-yl)phenyl]-20-oxapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-amine
null
null
null
InChI=1S/C13H14N2/c1-10-13(11(2)15-14-10)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,14,15)/b9-8+
MUURUGWYRINRNA-CMDGGOBGSA-N
CC1=C(C(=NN1)C)/C=C/C2=CC=CC=C2
C13H14N2
CC1=C(C(=NN1)C)C=CC2=CC=CC=C2
3,5-dimethyl-4-[(E)-2-phenylethenyl]-1H-pyrazole
3,5-dimethyl-4-[(E)-2-phenylethenyl]-1H-pyrazole
{"alternativeParents":["CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000037","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0000037","substituents":["S...
null
null
InChI=1S/C27H41NO8/c1-26(2,3)36-23(30)21(19-34-15-14-33-4)16-27(12-8-9-13-27)25(32)28-17-22(29)24(31)35-18-20-10-6-5-7-11-20/h5-7,10-11,21-22,29H,8-9,12-19H2,1-4H3,(H,28,32)
MUUSHHFDFXSVBJ-UHFFFAOYSA-N
COCCOCC(CC1(CCCC1)C(=O)NCC(O)C(=O)OCC1=CC=CC=C1)C(=O)OC(C)(C)C
C27H41NO8
COCCOCC(CC1(CCCC1)C(=O)NCC(O)C(=O)OCC1=CC=CC=C1)C(=O)OC(C)(C)C
null
benzyl 3-({1-[3-(tert-butoxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl}formamido)-2-hydroxypropanoate
null
null
null
InChI=1S/C36H40ClN7O3/c1-23-19-32(44(41-23)27-11-9-24-13-14-39-33(38)29(24)21-27)34(45)40-31-12-10-25(20-30(31)37)28-8-6-5-7-26(28)22-42-15-17-43(18-16-42)35(46)47-36(2,3)4/h5-12,19-21H,13-18,22H2,1-4H3,(H2,38,39)(H,40,45)
MUVDBQHNMDWNEY-UHFFFAOYSA-N
CC1=NN(C(=C1)C(=O)NC1=C(Cl)C=C(C=C1)C1=C(CN2CCN(CC2)C(=O)OC(C)(C)C)C=CC=C1)C1=CC=C2CCN=C(N)C2=C1
C36H40ClN7O3
null
null
tert-butyl 4-({4'-[1-(1-amino-3,4-dihydroisoquinolin-7-yl)-3-methyl-1H-pyrazole-5-amido]-3'-chloro-[1,1'-biphenyl]-2-yl}methyl)piperazine-1-carboxylate
null
null
null
InChI=1S/C19H15F6N3OS2/c1-3-30-17-15(26-14-6-4-5-9-28(14)17)27(2)16(29)11-7-8-12(18(20,21)22)13(10-11)31-19(23,24)25/h4-10H,3H2,1-2H3
MUVDDCDXRSPDPR-UHFFFAOYSA-N
CCSC1=C(N=C2C=CC=CN12)N(C)C(=O)C1=CC(SC(F)(F)F)=C(C=C1)C(F)(F)F
C19H15F6N3OS2
null
null
N-[3-(ethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-N-methyl-4-(trifluoromethyl)-3-[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C20H14F4N6O3/c1-28-19(31)30(27-26-28)16-7-4-5-14(21)13(16)11-33-17-9-8-12(18(25-17)20(22,23)24)15-6-2-3-10-29(15)32/h2-10H,11H2,1H3
MUVFRAHBTHKQBZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C3=CC=CC=[N]3=O)C(=N2)C(F)(F)F)C(F)=CC=C1
C20H14F4N6O3
null
null
6'-{[2-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-2'-(trifluoromethyl)-1λ⁵-[2,3'-bipyridin]-1-one
null
null
null
InChI=1S/C25H31ClFNS2/c1-6-17(2)7-8-20(5)30-25(28-21-9-12-24(27)19(4)15-21)13-14-29-22-10-11-23(26)18(3)16-22/h9-17,20H,6-8H2,1-5H3/b14-13+,28-25?
MUVFUDVYAXXRPD-UXVQYOQUSA-N
CCC(C)CCC(C)SC(\C=C\SC1=CC(C)=C(Cl)C=C1)=NC1=CC(C)=C(F)C=C1
C25H31ClFNS2
null
null
(2E)-3-[(4-chloro-3-methylphenyl)sulfanyl]-N-(4-fluoro-3-methylphenyl)-1-[(5-methylheptan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C26H28N2O5/c1-15-6-7-17(12-16(15)2)24-27-13-19(23(31)22-20(29)4-3-5-21(22)30)25(32)28(24)18-8-10-26(11-9-18)14-33-26/h6-7,12-13,18,29H,3-5,8-11,14H2,1-2H3
MUVFWNQDMFQCOB-UHFFFAOYSA-N
CC1=C(C)C=C(C=C1)C1=NC=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1C1CCC2(CO2)CC1
C26H28N2O5
CC1=C(C)C=C(C=C1)C1=NC=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1C1CCC2(CO2)CC1
null
2-(3,4-dimethylphenyl)-5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-3-{1-oxaspiro[2.5]octan-6-yl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C35H50FN3O6S/c1-6-9-10-12-24(4)39(28(8-3)11-7-2)32(40)23-38-22-29(26-15-18-30-31(21-26)45-20-19-44-30)33(35(41)37-46(5,42)43)34(38)25-13-16-27(36)17-14-25/h13-18,21,24,28-29,33-34H,6-12,19-20,22-23H2,1-5H3,(H,37,41)/t24?,28?,29-,33-,34+/m1/s1
MUVFYZGFQJUSEN-QLCYRYIPSA-N
CCCCCC(C)N(C(CC)CCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C(=O)N[S](C)(=O)=O)C1=CC=C2OCCOC2=C1
C35H50FN3O6S
null
null
(2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)-1-{[(heptan-2-yl)(hexan-3-yl)carbamoyl]methyl}-N-methanesulfonylpyrrolidine-3-carboxamide
null
null
null
InChI=1S/C18H23N5O5S/c1-18(2)8-11(24)13(12(25)9-18)15(26)14-16(27)23(17(28)22(3)21-14)6-5-7-29(4)20-10-19/h24H,5-9H2,1-4H3
MUVGPDYEYHKHKS-UHFFFAOYSA-N
CN1N=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C(=O)N(CCC[S](C)=NC#N)C1=O
C18H23N5O5S
null
null
N-cyano-S-{3-[6-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-2-methyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-4-yl]propyl}-S-methyl-λ⁴-sulfanimine
null
null
null
InChI=1S/C41H61Cl2N3O2/c1-3-5-7-9-11-13-15-17-19-21-31-47-36-27-23-34(24-28-36)44-40-38(42)33-39(43)41(46-40)45-35-25-29-37(30-26-35)48-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,33H,3-22,31-32H2,1-2H3,(H2,44,45,46)
MUVLBKZKIUIFLS-UHFFFAOYSA-N
CCCCCCCCCCCCOC1=CC=C(NC2=NC(NC3=CC=C(OCCCCCCCCCCCC)C=C3)=C(Cl)C=C2Cl)C=C1
C41H61Cl2N3O2
null
null
3,5-dichloro-N2,N6-bis[4-(dodecyloxy)phenyl]pyridine-2,6-diamine
null
null
null
InChI=1S/C10H11N3O/c1-14-9-4-2-8(3-5-9)13-6-10(11)12-7-13/h2-7H,11H2,1H3
MUVMDOSJAFUAGL-UHFFFAOYSA-N
COC1=CC=C(C=C1)N1C=NC(N)=C1
C10H11N3O
COC1=CC=C(C=C1)N2C=C(N=C2)N
1-(4-methoxyphenyl)imidazol-4-amine
1-(4-methoxyphenyl)-1H-imidazol-4-amine
{"intermediateNodes":["CHEMONTID:0002310"],"alternativeParents":["CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0001225","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"substituents"...
null
null
InChI=1S/C24H23FN6O4/c1-26-23(33)16-12-28-20(31-22(32)13-6-7-13)10-18(16)30-17-5-3-4-15(21(17)35-2)24(34)29-14-8-9-19(25)27-11-14/h3-5,8-13H,6-7H2,1-2H3,(H,26,33)(H,29,34)(H2,28,30,31,32)/i1D3
MUVMUBNVZOSEIP-FIBGUPNXSA-N
[2H]C([2H])([2H])NC(=O)C1=CN=C(NC(=O)C2CC2)C=C1NC1=C(OC)C(=CC=C1)C(=O)NC1=CN=C(F)C=C1
C24H23FN6O4
null
null
6-cyclopropaneamido-4-({3-[(6-fluoropyridin-3-yl)carbamoyl]-2-methoxyphenyl}amino)-N-(²H₃)methylpyridine-3-carboxamide
null
null
null
InChI=1S/C6H3N3O7.C6H13NO3/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-3-5(9)6(10)4(8)2-7-3/h1-2,10H;3-10H,2H2,1H3/t;3-,4+,5-,6+/m.0/s1
MUVMUTYJXQPEIU-LVRZKSTHSA-N
C[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1O.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O
C12H16N4O10
null
null
(2S,3S,4R,5R)-2-methylpiperidine-3,4,5-triol; 2,4,6-trinitrophenol
null
null
null
InChI=1S/C8H10BrN/c1-3-4-8(9)5-7(8,2)6-10/h3H,1,4-5H2,2H3/t7-,8+/m1/s1
MUVPTNGFECKOKL-HGXVMFPFSA-N
C[C@@]1(C[C@@]1(Br)CC=C)C#N
C8H10BrN
CC1(CC1(Br)CC=C)C#N
(1R,2S)-2-bromo-1-methyl-2-prop-2-enylcyclopropane-1-carbonitrile
(1R,2S)-2-bromo-1-methyl-2-(prop-2-en-1-yl)cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C23H23F6N5O3/c1-13(2)20(30-37-12-22(24,25)26)15-8-9-19(14(3)10-15)36-11-16-17(23(27,28)29)6-5-7-18(16)34-21(35)33(4)31-32-34/h5-10,13H,11-12H2,1-4H3
MUVRMJFJUNIHFU-UHFFFAOYSA-N
CC(C)C(=NOCC(F)(F)F)C1=CC(C)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1
C23H23F6N5O3
CC(C)C(=NOCC(F)(F)F)C1=CC(C)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1
null
1-methyl-4-{2-[(2-methyl-4-{2-methyl-1-[(2,2,2-trifluoroethoxy)imino]propyl}phenoxy)methyl]-3-(trifluoromethyl)phenyl}-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H38N.ClH/c1-5-6-7-8-9-10-11-13-16-20(2)22(3,4)19-21-17-14-12-15-18-21;/h12,14-15,17-18,20H,5-11,13,16,19H2,1-4H3;1H/q+1;/p-1
MUVSOZNTGHXOGZ-UHFFFAOYSA-M
[Cl-].CCCCCCCCCCC(C)[N+](C)(C)CC1=CC=CC=C1
C21H38ClN
CCCCCCCCCCC(C)[N+](C)(C)CC1=CC=CC=C1.[Cl-]
benzyl-dodecan-2-yl-dimethylazanium;chloride
benzyl(dodecan-2-yl)dimethylazanium chloride
{"alternativeparents":["CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0004225","CHEMONTID:0004557","CHEMONTID:0003931","CHEMONTID:0004150","CHEMONTID:0003609"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000185","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonoc...
{"cn":11}
null
InChI=1S/C28H40N8O7S/c1-15-12-24(39)43-22-13-18(7-8-19(15)22)34-26(41)20(6-5-10-31-28(29)30)36-27(42)21(9-11-44-4)35-23(38)14-32-25(40)16(2)33-17(3)37/h7-8,12-13,16,20-21H,5-6,9-11,14H2,1-4H3,(H,32,40)(H,33,37)(H,34,41)(H,35,38)(H,36,42)(H4,29,30,31)/t16-,20-,21-/m0/s1
MUVZCAZPICIRHJ-NDXORKPFSA-N
CSCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1
C28H40N8O7S
null
null
(2S)-5-carbamimidamido-2-[(2S)-2-{2-[(2S)-2-acetamidopropanamido]acetamido}-4-(methylsulfanyl)butanamido]-N-(4-methyl-2-oxo-2H-chromen-7-yl)pentanamide
null
null
null
InChI=1S/C19H18Cl3N3O3/c1-26-6-5-14(21)15(22)7-19(11-23)17-12(10-27-19)3-2-4-16(17)28-18-24-8-13(20)9-25-18/h2-4,8-9,14-15H,5-7,10H2,1H3
MUWABXABHRNWOH-UHFFFAOYSA-N
COCCC(Cl)C(Cl)CC1(OCC2=CC=CC(OC3=NC=C(Cl)C=N3)=C12)C#N
C19H18Cl3N3O3
null
null
7-[(5-chloropyrimidin-2-yl)oxy]-1-(2,3-dichloro-5-methoxypentyl)-1,3-dihydro-2-benzofuran-1-carbonitrile
null
null
null
InChI=1S/C16H21NO2/c1-4-13-5-7-14(8-6-13)11-15(16(18)19)17-10-9-12(2)3/h1,5-8,12,15,17H,9-11H2,2-3H3,(H,18,19)/t15-/m0/s1
MUWBIZXQOMBERU-HNNXBMFYSA-N
CC(C)CCN[C@@H](CC1=CC=C(C=C1)C#C)C(O)=O
C16H21NO2
CC(C)CCNC(CC1=CC=C(C=C1)C#C)C(O)=O
null
(2S)-3-(4-ethynylphenyl)-2-[(3-methylbutyl)amino]propanoic acid
null
null
null
InChI=1S/C17H17Cl2F3N2O2S2/c1-15(2,13-11-6-4-3-5-10(11)12(18)9-24-13)17(19,14(23)27)28(25,26)8-7-16(20,21)22/h3-6,9H,7-8H2,1-2H3,(H2,23,27)
MUWINOKQWYDOJY-UHFFFAOYSA-N
CC(C)(C1=NC=C(Cl)C2=C1C=CC=C2)C(Cl)(C(N)=S)[S](=O)(=O)CCC(F)(F)F
C17H17Cl2F3N2O2S2
null
null
2-chloro-3-(4-chloroisoquinolin-1-yl)-3-methyl-2-(3,3,3-trifluoropropanesulfonyl)butanethioamide
null
null
null
InChI=1S/C29H35F4N5O3/c1-3-38-22(12-13-34-38)26(39)36-25(24(17-6-7-17)18-8-9-18)27(40)35-21-11-10-19(15-20(21)30)16(2)28(41)37-14-4-5-23(37)29(31,32)33/h10-13,15-18,23-25H,3-9,14H2,1-2H3,(H,35,40)(H,36,39)/t16-,23+,25-/m0/s1
MUWLNOBSRDACOQ-VVHBXYOFSA-N
CCN1C(=CC=N1)C(=O)N[C@@H](C(C2CC2)C3CC3)C(=O)NC4=C(C=C(C=C4)[C@H](C)C(=O)N5CCC[C@@H]5C(F)(F)F)F
C29H35F4N5O3
CCN1C(=CC=N1)C(=O)NC(C(C2CC2)C3CC3)C(=O)NC4=C(C=C(C=C4)C(C)C(=O)N5CCCC5C(F)(F)F)F
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
(2S)-3,3-dicyclopropyl-2-[(1-ethyl-1H-pyrazol-5-yl)formamido]-N-{2-fluoro-4-[(2S)-1-oxo-1-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]phenyl}propanamide
null
null
null
InChI=1S/C9H9NO5S.Na/c1-14-6-2-3-9-7(4-6)8(10-15-9)5-16(11,12)13;/h2-4H,5H2,1H3,(H,11,12,13);
MUWOTIPFEYLJBI-UHFFFAOYSA-N
[Na].COC1=CC=C2ON=C(C[S](O)(=O)=O)C2=C1
C9H9NNaO5S
null
null
(5-methoxy-1,2-benzoxazol-3-yl)methanesulfonic acid sodium
null
null
null
InChI=1S/C26H29N3O7S/c1-26(2,3)36-25(32)29(37(33,34)17-19-7-5-18(16-27)6-8-19)21-10-11-22-20(15-21)9-12-23(30)28(22)14-13-24(31)35-4/h5-8,10-11,15H,9,12-14,17H2,1-4H3
MUWPAVLSANFTDA-UHFFFAOYSA-N
COC(=O)CCN1C(=O)CCC2=CC(=CC=C12)N(C(=O)OC(C)(C)C)[S](=O)(=O)CC1=CC=C(C=C1)C#N
C26H29N3O7S
COC(=O)CCN1C(=O)CCC2=CC(=CC=C12)N(C(=O)OC(C)(C)C)S(=O)(=O)CC1=CC=C(C=C1)C#N
null
methyl 3-(6-{N-[(tert-butoxy)carbonyl](4-cyanophenyl)methanesulfonamido}-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)propanoate
null
null
null
InChI=1S/C22H24N4.2ClH/c1-3-9-18(10-4-1)19-17-22-25(16-15-24-13-7-2-8-14-24)20-11-5-6-12-21(20)26(22)23-19;;/h1,3-6,9-12,17H,2,7-8,13-16H2;2*1H
MUWQYPXJNOSRHP-UHFFFAOYSA-N
C(CN1CCCCC1)N1C2=CC(=NN2C2=CC=CC=C12)C1=CC=CC=C1.Cl.Cl
C22H26Cl2N4
Cl.Cl.C(CN1CCCCC1)N1C2=CC(=NN2C2=CC=CC=C12)C1=CC=CC=C1
null
4-phenyl-7-[2-(piperidin-1-yl)ethyl]-2,3,7-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene dihydrochloride
null
null
null
InChI=1S/C31H31N9O2/c1-3-38(4-2)18-22-8-5-6-11-25(22)20-12-14-23(15-13-20)39-19-33-27-26(17-32)37-40(28(27)30(39)41)24-10-7-9-21(16-24)29-34-31(42)36-35-29/h5-16,19H,3-4,17-18,32H2,1-2H3,(H2,34,35,36,42)
MUWSKVXYEYTPPC-UHFFFAOYSA-N
CCN(CC)CC1=C(C=CC=C1)C1=CC=C(C=C1)N1C=NC2=C(N(N=C2CN)C2=CC(=CC=C2)C2=NNC(=O)N2)C1=O
C31H31N9O2
null
null
3-{3-[3-(aminomethyl)-6-{2'-[(diethylamino)methyl]-[1,1'-biphenyl]-4-yl}-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C25H23FN2O2/c1-5-22-24(27-23-13-20(25(29)30-4)21(26)14-28(22)23)19-9-7-6-8-18(19)17-11-10-15(2)12-16(17)3/h6-14H,5H2,1-4H3
MUWUAIABBSAAJI-UHFFFAOYSA-N
CCC1=C(N=C2N1C=C(C(=C2)C(=O)OC)F)C3=CC=CC=C3C4=C(C=C(C=C4)C)C
C25H23FN2O2
CCC1=C(N=C2N1C=C(C(=C2)C(=O)OC)F)C3=CC=CC=C3C4=C(C=C(C=C4)C)C
methyl 2-[2-(2,4-dimethylphenyl)phenyl]-3-ethyl-6-fluoroimidazo[1,2-a]pyridine-7-carboxylate
methyl 2-{2',4'-dimethyl-[1,1'-biphenyl]-2-yl}-3-ethyl-6-fluoroimidazo[1,2-a]pyridine-7-carboxylate
null
null
null
InChI=1S/C16H17N.ClH/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16;/h2-8,14-15,17H,9-10H2,1H3;1H
MUWUMCGXOZMDSW-UHFFFAOYSA-N
Cl.CC12NC(CC3=CC=CC=C13)C1=CC=CCC21
C16H18ClN
CC12C3CC=CC=C3C(N1)CC4=CC=CC=C24.Cl
null
1-methyl-16-azatetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12-pentaene hydrochloride
{"alternativeParents":["CHEMONTID:0002496","CHEMONTID:0003899","CHEMONTID:0002448","CHEMONTID:0000218","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003921","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002955","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
{"ep":1,"us":1}
null
InChI=1S/C26H23F2N5O4S/c1-3-17-14-22(33(32-17)18-8-6-7-15(11-18)25(29)34)26(35)31-24-20(27)12-16(13-21(24)28)19-9-4-5-10-23(19)38(36,37)30-2/h4-14,30H,3H2,1-2H3,(H2,29,34)(H,31,35)
MUWVYWKAUQRRGM-UHFFFAOYSA-N
CCC1=NN(C(=C1)C(=O)NC1=C(F)C=C(C=C1F)C1=C(C=CC=C1)[S](=O)(=O)NC)C1=CC(=CC=C1)C(N)=O
C26H23F2N5O4S
null
null
1-(3-carbamoylphenyl)-N-[3,5-difluoro-2'-(methylsulfamoyl)-[1,1'-biphenyl]-4-yl]-3-ethyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C20H19FN2O4S/c1-2-28-11-23-14(12-5-3-6-13(21)9-12)10-22-18(20(23)27)19(26)17-15(24)7-4-8-16(17)25/h3,5-6,9-10,24H,2,4,7-8,11H2,1H3
MUXBLWJPQSDEDD-UHFFFAOYSA-N
CCSCN1C(=O)C(=NC=C1C1=CC(F)=CC=C1)C(=O)C1=C(O)CCCC1=O
C20H19FN2O4S
null
null
1-[(ethylsulfanyl)methyl]-6-(3-fluorophenyl)-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C18H25NO3S/c1-14-7-9-16(10-8-14)23(21,22)19-12-11-18(20)17(13-19)15-5-3-2-4-6-15/h5,7-10,17-18,20H,2-4,6,11-13H2,1H3/t17-,18-/m0/s1
MUXDDPOBEDSJMD-YTXKPMTASA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1CC[C@H](O)[C@@H](C1)C1=CCCCC1
C18H25NO3S
CC1=CC=C(C=C1)S(=O)(=O)N1CCC(O)C(C1)C1=CCCCC1
(3R,4S)-3-(cyclohexen-1-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
(3R,4S)-3-(cyclohex-1-en-1-yl)-1-(4-methylbenzenesulfonyl)piperidin-4-ol
null
null
null
InChI=1S/C29H31Cl4F2NO4/c1-29(2,40-17-26(34)35)16-22(18-4-5-18)19-6-8-20(9-7-19)28(37)36-11-3-12-39-27-23(30)14-21(15-24(27)31)38-13-10-25(32)33/h6-10,14-16,18,26H,3-5,11-13,17H2,1-2H3,(H,36,37)/b22-16+
MUXDTOYOZZNTAE-CJLVFECKSA-N
CC(C)(OCC(F)F)\C=C(/C1CC1)C1=CC=C(C=C1)C(=O)NCCCOC1=C(Cl)C=C(OCC=C(Cl)Cl)C=C1Cl
C29H31Cl4F2NO4
CC(C)(OCC(F)F)C=C(C1CC1)C1=CC=C(C=C1)C(=O)NCCCOC1=C(Cl)C=C(OCC=C(Cl)Cl)C=C1Cl
null
4-[(1E)-1-cyclopropyl-3-(2,2-difluoroethoxy)-3-methylbut-1-en-1-yl]-N-(3-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}propyl)benzamide
null
null
null
InChI=1S/C42H28N2S/c1-3-14-30(15-4-1)43(31-16-5-2-6-17-31)32-26-29(34-21-13-22-38-37-20-9-12-25-41(37)45-42(34)38)27-33(28-32)44-39-23-10-7-18-35(39)36-19-8-11-24-40(36)44/h1-28H
MUXFUGYYUASDTA-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC=CC(=C12)C1=CC(=CC(=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12
C42H28N2S
null
null
3-(9H-carbazol-9-yl)-N,N-diphenyl-5-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}aniline
null
null
null
InChI=1S/C18H19F2N5O4S/c1-4-12-8-9-15(27-12)29-21-17(28-16(19)20)30-10-13-11(2)6-5-7-14(13)25-18(26)24(3)22-23-25/h5-9,16H,4,10H2,1-3H3
MUXILHCJYHPKCU-UHFFFAOYSA-N
CCC1=CC=C(ON=C(OC(F)F)SCC2=C(C=CC=C2C)N2N=NN(C)C2=O)O1
C18H19F2N5O4S
null
null
1-[2-({[(difluoromethoxy)({[(5-ethylfuran-2-yl)oxy]imino})methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H27N9O4/c1-7-15-19(34-6)16(8-2)30(26-15)20-13(3)23-21(25-24-20)35-12-14-17(10-9-11-18(14)33-5)31-22(32)29(4)27-28-31/h9-11H,7-8,12H2,1-6H3
MUXOEAHQJBXVJJ-UHFFFAOYSA-N
CCC1=NN(C(CC)=C1OC)C1=NN=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)N=C1C
C22H27N9O4
null
null
1-[2-({[6-(3,5-diethyl-4-methoxy-1H-pyrazol-1-yl)-5-methyl-1,2,4-triazin-3-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C107H94N2O2/c1-103(2,3)79-45-33-67(34-46-79)73-59-74(68-35-47-80(48-36-68)104(4,5)6)62-77(61-73)71-41-53-83(54-42-71)108(95-29-21-27-90-87-24-17-19-31-98(87)110-101(90)95)85-57-58-92-93(65-85)107(13,14)94-66-97(86-23-15-16-26-89(86)100(92)94)109(96-30-22-28-91-88-25-18-20-32-99(88)111-102(91)96)84-55-43-72(44-...
MUXOIILAEKPTBI-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C1=CC(=CC(=C1)C1=CC=C(C=C1)N(C1=CC=C2C(=C1)C(C)(C)C1=C2C2=CC=CC=C2C(=C1)N(C1=CC=C(C=C1)C1=CC(=CC(=C1)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=C2OC3=CC=CC=C3C2=CC=C1)C1=C2OC3=CC=CC=C3C2=CC=C1)C1=CC=C(C=C1)C(C)(C)C
C107H94N2O2
CC(C)(C)C1=CC=C(C=C1)C1=CC(=CC(=C1)C1=CC=C(C=C1)N(C1=CC=C2C(=C1)C(C)(C)C1=C2C2=CC=CC=C2C(=C1)N(C1=CC=C(C=C1)C1=CC(=CC(=C1)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=C2OC3=CC=CC=C3C2=CC=C1)C1=C2OC3=CC=CC=C3C2=CC=C1)C1=CC=C(C=C1)C(C)(C)C
null
N5,N9-bis({4-[4'-tert-butyl-5-(4-tert-butylphenyl)-[1,1'-biphenyl]-3-yl]phenyl})-7,7-dimethyl-N5,N9-bis({8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl})-7H-benzo[c]fluorene-5,9-diamine
null
null
null
InChI=1S/C22H24F3N5OS/c1-11-8-13(22(23,24)25)9-15(31)16(11)19-27-17(12-5-6-12)18-20(28-19)29-21(32-18)26-14-4-3-7-30(2)10-14/h8-9,12,14,31H,3-7,10H2,1-2H3,(H,26,27,28,29)/t14-/m1/s1
MUXZCZPFURQRTR-CQSZACIVSA-N
CN1CCC[C@H](C1)NC1=NC2=NC(=NC(C3CC3)=C2S1)C1=C(C)C=C(C=C1O)C(F)(F)F
C22H24F3N5OS
CN1CCCC(C1)NC1=NC2=NC(=NC(C3CC3)=C2S1)C1=C(C)C=C(C=C1O)C(F)(F)F
null
2-(7-cyclopropyl-2-{[(3R)-1-methylpiperidin-3-yl]amino}-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)-3-methyl-5-(trifluoromethyl)phenol
null
null
null
InChI=1S/C30H34N2O2/c1-23-9-11-25(12-10-23)30(28(17-18-29(33)34-3)24-7-5-4-6-8-24)26-13-15-27(16-14-26)32-21-19-31(2)20-22-32/h4-16H,17-22H2,1-3H3/b30-28-
MUYAHWJDUGSDPI-HYOGKJQXSA-N
COC(=O)CC\C(=C(/C1=CC=C(C)C=C1)C1=CC=C(C=C1)N1CCN(C)CC1)C1=CC=CC=C1
C30H34N2O2
null
null
methyl (4Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-enoate
null
null
null
InChI=1S/C18H14ClF4N3O3S2/c19-11-8-25-16(26-9-11)28-13-6-12(20)7-14-15(13)17(10-24,29-31(14)27)30-5-3-1-2-4-18(21,22)23/h6-9H,1-5H2
MUYAOUIRNJCSII-UHFFFAOYSA-N
FC1=CC(OC2=NC=C(Cl)C=N2)=C2C(=C1)[S](=O)OC2(SCCCCCC(F)(F)F)C#N
C18H14ClF4N3O3S2
null
null
4-[(5-chloropyrimidin-2-yl)oxy]-6-fluoro-1-oxo-3-[(6,6,6-trifluorohexyl)sulfanyl]-3H-2,1λ⁴-benzoxathiole-3-carbonitrile
null
null
null
InChI=1S/C17H24N4O2/c22-21(23)15-3-1-14(2-4-15)19-7-9-20(10-8-19)16-11-17(12-16)5-6-18-13-17/h1-4,16,18H,5-13H2
MUYCEGCUFDBDKE-UHFFFAOYSA-N
O=[N](=O)C1=CC=C(C=C1)N1CCN(CC1)C1CC2(C1)CCNC2
C17H24N4O2
O=N(=O)C1=CC=C(C=C1)N1CCN(CC1)C1CC2(C1)CCNC2
null
2-[4-(4-nitrophenyl)piperazin-1-yl]-6-azaspiro[3.4]octane
null
null
null
InChI=1S/C21H17N5O5S/c1-14(27)30-17-9-6-10-18(31-21-22-11-16(12-23-21)32(2,28)29)19(17)26-13-24-20(25-26)15-7-4-3-5-8-15/h3-13H,1-2H3
MUYFRJFBWURJMA-UHFFFAOYSA-N
CC(=O)OC1=CC=CC(OC2=NC=C(C=N2)[S](C)(=O)=O)=C1N1C=NC(=N1)C1=CC=CC=C1
C21H17N5O5S
null
null
3-[(5-methanesulfonylpyrimidin-2-yl)oxy]-2-(3-phenyl-1H-1,2,4-triazol-1-yl)phenyl acetate
null
null
null
InChI=1S/C21H17ClF7N5O3/c1-2-30-18(35)10-7-14(21(27,28)29)31-17(23)16(10)32-19(36)13-8-15(37-9-20(24,25)26)33-34(13)12-6-4-3-5-11(12)22/h3-7,13H,2,8-9H2,1H3,(H,30,35)(H,32,36)
MUYJNIRTBKRDAI-UHFFFAOYSA-N
CCNC(=O)C1=CC(=NC(F)=C1NC(=O)C1CC(OCC(F)(F)F)=NN1C1=C(Cl)C=CC=C1)C(F)(F)F
C21H17ClF7N5O3
null
null
3-[1-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-4,5-dihydro-1H-pyrazole-5-amido]-N-ethyl-2-fluoro-6-(trifluoromethyl)pyridine-4-carboxamide
null
null
null
InChI=1S/C19H14F3N9O5S/c1-3-37(35,36)17-16(29-10(2)15-24-11(19(20,21)22)6-7-28(15)18(29)32)25-12-4-5-13(26-30(12)17)27-8-14(23-9-27)31(33)34/h4-9H,3H2,1-2H3
MUYMGZCKQIHSKB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)N1C=NC(=C1)[N](=O)=O)N1C(C)=C2N=C(C=CN2C1=O)C(F)(F)F
C19H14F3N9O5S
null
null
7-[3-(ethanesulfonyl)-6-(4-nitro-1H-imidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]-8-methyl-2-(trifluoromethyl)-6H,7H-imidazo[1,5-a]pyrimidin-6-one
null
null
null
InChI=1S/C9H15F6N3O/c10-8(11,12)7(19,9(13,14)15)17-3-6-18-4-1-16-2-5-18/h16-17,19H,1-6H2
MUYNTXQCKAJZBL-UHFFFAOYSA-N
OC(NCCN1CCNCC1)(C(F)(F)F)C(F)(F)F
C9H15F6N3O
null
null
1,1,1,3,3,3-hexafluoro-2-{[2-(piperazin-1-yl)ethyl]amino}propan-2-ol
null
null
null
InChI=1S/C31H40ClN3O2/c1-33(2)29(36)27-10-9-26(22-28(27)32)34-17-11-23(12-18-34)21-24-13-19-35(20-14-24)30(37)31(15-6-16-31)25-7-4-3-5-8-25/h3-5,7-10,22-24H,6,11-21H2,1-2H3
MUYQMBFJCCTTPO-UHFFFAOYSA-N
CN(C)C(=O)C1=C(Cl)C=C(C=C1)N1CCC(CC2CCN(CC2)C(=O)C2(CCC2)C2=CC=CC=C2)CC1
C31H40ClN3O2
CN(C)C(=O)C1=C(C=C(C=C1)N2CCC(CC2)CC3CCN(CC3)C(=O)C4(CCC4)C5=CC=CC=C5)Cl
2-chloro-N,N-dimethyl-4-[4-[[1-(1-phenylcyclobutanecarbonyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
2-chloro-N,N-dimethyl-4-(4-{[1-(1-phenylcyclobutanecarbonyl)piperidin-4-yl]methyl}piperidin-1-yl)benzamide
null
null
null
InChI=1S/C24H22F3N5O2/c1-14-8-15(2)16(3)19(9-14)17-10-18(12-28-11-17)34-13-20-21(24(25,26)27)6-5-7-22(20)32-23(33)31(4)29-30-32/h5-12H,13H2,1-4H3
MUYSQWTUZLJZAB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CN=CC(=C2)C2=C(C)C(C)=CC(C)=C2)C(=CC=C1)C(F)(F)F
C24H22F3N5O2
null
null
1-methyl-4-[3-(trifluoromethyl)-2-({[5-(2,3,5-trimethylphenyl)pyridin-3-yl]oxy}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H16FN7O3/c1-11-7-17(23-9-13(11)19-12(2)31-18(8-22)24-19)30-10-14-15(21)5-4-6-16(14)28-20(29)27(3)25-26-28/h4-7,9H,10H2,1-3H3
MUYSUVQNXXHOCV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(C)=C(C=N2)C2=C(C)OC(=N2)C#N)C(F)=CC=C1
C20H16FN7O3
null
null
4-(6-{[2-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-4-methylpyridin-3-yl)-5-methyl-1,3-oxazole-2-carbonitrile
null
null
null
InChI=1S/C25H22N2O2/c1-29-19-13-11-17(12-14-19)24-23-21(20-9-5-6-10-22(20)26-23)15-16-27(24)25(28)18-7-3-2-4-8-18/h2-14,24,26H,15-16H2,1H3
MUYUCUMUFOGWMY-UHFFFAOYSA-N
COC1=CC=C(C=C1)C2C3=C(CCN2C(=O)C4=CC=CC=C4)C5=CC=CC=C5N3
C25H22N2O2
COC1=CC=C(C=C1)C2C3=C(CCN2C(=O)C4=CC=CC=C4)C5=CC=CC=C5N3
[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
2-benzoyl-1-(4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001914","CHEMONTID:0004196","CHEMONTID:0000178","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:000...
{"wo":1,"ep":2}
null
InChI=1S/C7H8ClFIN3O2S/c1-13(16(2,14)15)7-4(10)5(11)3(9)6(8)12-7/h1-2H3,(H2,11,12)
MUZCOCBPWAOJQR-UHFFFAOYSA-N
CN(C1=C(C(=C(C(=N1)Cl)F)N)I)S(=O)(=O)C
C7H8ClFIN3O2S
CN(C1=C(C(=C(C(=N1)Cl)F)N)I)S(=O)(=O)C
N-(4-amino-6-chloro-5-fluoro-3-iodo-2-pyridinyl)-N-methylmethanesulfonamide
N-(4-amino-6-chloro-5-fluoro-3-iodopyridin-2-yl)-N-methylmethanesulfonamide
null
null
null
InChI=1S/C5H10N2O2S2.Co/c1-3(7-5(9)11)2-6-4(8)10;/h3H,2H2,1H3,(H2,6,8,10)(H2,7,9,11);
MUZHPURMIVLYKC-UHFFFAOYSA-N
[Co].CC(CNC(S)=O)NC(S)=O
C5H10CoN2O2S2
null
null
(sulfanylcarbonyl)({1-[(sulfanylcarbonyl)amino]propan-2-yl})amine cobalt
null
null
null
InChI=1S/C30H40N4O4/c1-18-16-19(2)32-27(35)24(18)17-31-28(36)26-21(4)34(25-11-9-8-10-23(25)26)20(3)22-12-14-33(15-13-22)29(37)38-30(5,6)7/h8-11,16,20,22H,12-15,17H2,1-7H3,(H,31,36)(H,32,35)/t20-/m1/s1
MUZISGMDZQZVBU-HXUWFJFHSA-N
C[C@H](C1CCN(CC1)C(=O)OC(C)(C)C)N1C(C)=C(C(=O)NCC2=C(C)C=C(C)NC2=O)C2=CC=CC=C12
C30H40N4O4
null
null
tert-butyl 4-[(1R)-1-(3-{[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]carbamoyl}-2-methyl-1H-indol-1-yl)ethyl]piperidine-1-carboxylate
null
null
null
InChI=1S/C13H11F3INO/c1-12(13(14,15)16)11-9(4-5-18-12)8-3-2-7(17)6-10(8)19-11/h2-3,6,18H,4-5H2,1H3
MUZJGYCTZZFBBK-UHFFFAOYSA-N
CC1(C2=C(CCN1)C3=C(O2)C=C(C=C3)I)C(F)(F)F
C13H11F3INO
CC1(C2=C(CCN1)C3=C(O2)C=C(C=C3)I)C(F)(F)F
7-iodo-1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine
11-iodo-6-methyl-6-(trifluoromethyl)-8-oxa-5-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraene
null
{"ep":1}
null
InChI=1S/C15H17OS.3CO.Cr.Li/c1-15(2,3)14-9-13(10-17(16)11-14)12-7-5-4-6-8-12;3*1-2;;/h4-11H,1-3H3;;;;;/q-1;;;;;+1
MUZLNZFCFJJPAD-UHFFFAOYSA-N
[C]=12([Cr]345(C#[O])(C#[O])(C#[O])[CH-]([S](=O)[CH]=13)[C]4(C(C)(C)C)=[CH]25)C1=CC=CC=C1.[Li+]
C18H17CrLiO4S
null
null
lithium(1+) 4-tert-butyl-1,1,1-tris(hydroxymethyl)-6-oxo-2-phenyl-6λ⁴-thia-1-chromapentacyclo[3.2.0.0¹,³.0¹,⁴.0²,⁷]hepta-2(7),3-dien-5-uide
null
null
null
InChI=1S/C20H25N7O2S/c1-5-30-19(22-27-18(15-9-10-15)14(3)11-21-27)29-12-16-13(2)7-6-8-17(16)26-20(28)25(4)23-24-26/h6-8,11,15H,5,9-10,12H2,1-4H3
MUZNEZFAYINQTD-UHFFFAOYSA-N
CCSC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN1N=CC(C)=C1C1CC1
C20H25N7O2S
null
null
1-[2-({[(5-cyclopropyl-4-methyl-1H-pyrazol-1-yl)imino](ethylsulfanyl)methoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null