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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/C18H24ClF3N2O5S/c1-7-9-28-15-23-11-13(24(15)6)12(2)18(19,14(25)29-16(3,4)5)30(26,27)10-8-17(20,21)22/h1,11-12H,8-10H2,2-6H3
BMPPNCHFVBHABI-UHFFFAOYSA-N
CC(C1=CN=C(OCC#C)N1C)C(Cl)(C(=O)OC(C)(C)C)[S](=O)(=O)CCC(F)(F)F
C18H24ClF3N2O5S
null
null
tert-butyl 2-chloro-3-[1-methyl-2-(prop-2-yn-1-yloxy)-1H-imidazol-5-yl]-2-(3,3,3-trifluoropropanesulfonyl)butanoate
null
null
null
InChI=1S/C29H29N3O3/c1-19-10-4-5-11-20(19)18-29(21-12-6-8-14-23(21)30-25(29)33)28-16-17-32(27(34)35-3)26(28)31(2)24-15-9-7-13-22(24)28/h4-15,26H,16-18H2,1-3H3,(H,30,33)/t26-,28+,29-/m1/s1
BMPUYCSPRINHEW-ZVGPTETOSA-N
[H][C@]12N(C)C3=CC=CC=C3[C@]1(CCN2C(=O)OC)[C@@]1(CC2=C(C)C=CC=C2)C(=O)NC2=CC=CC=C12
C29H29N3O3
null
null
methyl (3aR,8aR)-8-methyl-3a-[(3S)-3-[(2-methylphenyl)methyl]-2-oxo-2,3-dihydro-1H-indol-3-yl]-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole-1-carboxylate
null
null
null
InChI=1S/C12H16O2/c1-5-12(14)11(4)7-9(2)6-10(3)8-13/h1,6-8,11-12,14H,2-4H3/b9-7+,10-6+/t11-,12-/m1/s1
BMPXZQVVWYEKHH-ADYKVOOXSA-N
C[C@H](\C=C(/C)\C=C(/C)C=O)[C@H](O)C#C
C12H16O2
CC(C=C(C)C=C(C)C=O)C(O)C#C
null
(2E,4E,6R,7S)-7-hydroxy-2,4,6-trimethylnona-2,4-dien-8-ynal
null
null
null
InChI=1S/C38H69N11O13/c1-8-20(6)30(49-35(59)25(17-51)46-33(57)23(12-13-27(53)54)43-26(52)15-40)38(62)44-22(11-9-10-14-39)34(58)48-28(18(2)3)36(60)42-21(7)32(56)47-29(19(4)5)37(61)45-24(16-50)31(41)55/h18-25,28-30,50-51H,8-17,39-40H2,1-7H3,(H2,41,55)(H,42,60)(H,43,52)(H,44,62)(H,45,61)(H,46,57)(H,47,56)(H,48,58)(H,49,59...
BMPZNFALOVJIME-KZVDRPAKSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(N)=O
C38H69N11O13
null
null
(4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(2-aminoacetamido)butanoic acid
null
null
null
InChI=1S/2C16H19.C14H10.2C5H5.2Fe.Ti/c2*1-11-12(2)14(4)16(13(11)3)10-15-8-6-5-7-9-15;1-2-8-13(7-1)11-5-6-12-14-9-3-4-10-14;2*1-2-4-5-3-1;;;/h2*5-9H,10H2,1-4H3;1-5,7-11H;2*1-5H;;;/q2*-1;-2;2*-1;3*+2
BMQBRWWEOIMDIJ-UHFFFAOYSA-N
C1=C(C[C]23=[C]([Ti++]22456789%10%11[C](#[C]2C=C[C-]2%12[CH]%13=[CH]%14[CH]%15=[CH]2[Fe++]%12%13%14%152%12%13%14[CH-]%15[CH]2=[CH]%12[CH]%13=[CH]%14%15)[C-]2%12[CH]%13=[CH]%14[CH]%15=[CH]2[Fe++]%12%13%14%152%12%13%14[CH]%15=[CH]2[CH]%12=[CH]%13[CH-]%14%15)([C]4(C)=[C]5(C)[C-]36C)C)C=CC=C1.C1=C(C[C]72=[C]8([C]9(C)=[C]%1...
C56H58Fe2Ti
C1=C(C[C]23=[C]([Ti++]22456789%10%11[C](#[C]2C=C[C-]2%12[CH]%13=[CH]%14[CH]%15=[CH]2[Fe++]%12%13%14%152%12%13%14[CH-]%15[CH]2=[CH]%12[CH]%13=[CH]%14%15)[C-]2%12[CH]%13=[CH]%14[CH]%15=[CH]2[Fe++]%12%13%14%152%12%13%14[CH]%15=[CH]2[CH]%12=[CH]%13[CH-]%14%15)([C]4(C)=[C]5(C)[C-]36C)C)C=CC=C1.C1=C(C[C]72=[C]8([C]9(C)=[C]%1...
null
6-[2',2''-dibenzyl-2-(2-{1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuid-6-yl}ethenyl)-3',3'',4',4'',5',5'',6',6''-octamethylspiro[1-titanacyclopropane-1,1':2,1''-bis([1]titanapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane)]-2',2'',4',4''-tetraen-2-yne-1,1-bis(ylium)-6'...
null
null
null
InChI=1S/C16H9F7N4S/c17-13-8(2-1-3-9(13)15(18,19)20)11-5-26-14(28-11)10(4-24)27-7-25-6-12(27)16(21,22)23/h1-3,6-7,11,26H,5H2
BMQCRNGYQONNSP-UHFFFAOYSA-N
FC1=C(C=CC=C1C(F)(F)F)C1CNC(S1)=C(C#N)N1C=NC=C1C(F)(F)F
C16H9F7N4S
null
null
2-{5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene}-2-[5-(trifluoromethyl)-1H-imidazol-1-yl]acetonitrile
null
null
null
InChI=1S/C13H12N4O.2CH4O.Ce.3NO3/c1-10(11-6-2-4-8-14-11)16-17-13(18)12-7-3-5-9-15-12;2*1-2;;3*2-1(3)4/h2-9H,1H3,(H,17,18);2*2H,1H3;;;;/q;;;+3;3*-1
BMQNJBFXMSLVIV-UHFFFAOYSA-N
[Ce+3]12345([O-][N](=[O]1)=O)([O-][N](=[O]2)=O)([O-][N](=[O]3)=O)([N](NC(C1=CC=CC=N1)=[O]4)=C(C1=CC=CC=[N]51)C)([OH]C)[OH]C
C15H20CeN7O12
[Ce+3]12345([O-]N(=[O]1)=O)([O-]N(=[O]2)=O)([O-]N(=[O]3)=O)([N](NC(C1=CC=CC=N1)=[O]4)=C(C1=CC=CC=[N]51)C)([OH]C)[OH]C
null
null
null
null
null
InChI=1S/C20H21ClN2O2/c1-14-12-16(21)8-9-18(14)25-13-15-6-4-5-7-17(15)19(24-3)20-22-10-11-23(20)2/h4-12,19H,13H2,1-3H3
BMQSQHFETFRVAI-UHFFFAOYSA-N
COC(C1=NC=CN1C)C1=C(COC2=C(C)C=C(Cl)C=C2)C=CC=C1
C20H21ClN2O2
null
null
2-({2-[(4-chloro-2-methylphenoxy)methyl]phenyl}(methoxy)methyl)-1-methyl-1H-imidazole
null
null
null
InChI=1S/C23H22ClF3N6O3S/c1-5-36-21-19(24)20(28-31(21)2)13-9-10-18(17(11-13)35-4)37-12-14-15(23(25,26)27)7-6-8-16(14)33-22(34)32(3)29-30-33/h6-11H,5,12H2,1-4H3
BMQWWRKMPDWYSN-UHFFFAOYSA-N
CCOC1=C(Cl)C(=NN1C)C1=CC(OC)=C(SCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1
C23H22ClF3N6O3S
null
null
1-[2-({[4-(4-chloro-5-ethoxy-1-methyl-1H-pyrazol-3-yl)-2-methoxyphenyl]sulfanyl}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H14F11IN4OS2/c1-3-36(14-16(39-4-2)37-8-11(33)13(19(24,25)26)34-17(37)35-14)15(38)10-6-5-9(18(22,23)20(27,28)29)7-12(10)40-21(30,31)32/h5-8H,3-4H2,1-2H3
BMRAMNLUCWMKKE-UHFFFAOYSA-N
CCSC1=C(N=C2N=C(C(I)=CN12)C(F)(F)F)N(CC)C(=O)C1=C(SC(F)(F)F)C=C(C=C1)C(F)(F)C(F)(F)F
C21H14F11IN4OS2
null
null
N-ethyl-N-[3-(ethylsulfanyl)-6-iodo-7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-4-(1,1,2,2,2-pentafluoroethyl)-2-[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C23H25N7/c1-4-5-12-30(23-26-13-19-20(24)27-22(25)28-21(19)29-23)15(3)17-11-10-14(2)16-8-6-7-9-18(16)17/h4,6-11,13,15H,1,5,12H2,2-3H3,(H4,24,25,26,27,28,29)
BMRATTHNQHWQHD-UHFFFAOYSA-N
CC(N(CCC=C)C1=NC2=C(C=N1)C(N)=NC(N)=N2)C1=CC=C(C)C2=C1C=CC=C2
C23H25N7
null
null
N7-(but-3-en-1-yl)-N7-[1-(4-methylnaphthalen-1-yl)ethyl]-[1,3]diazino[4,5-d]pyrimidine-2,4,7-triamine
null
null
null
InChI=1S/C27H19FN6/c28-20-12-10-19(11-13-20)16-33-18-26(30-32-33)24-17-34(21-6-2-1-3-7-21)31-27(24)23-14-15-29-25-9-5-4-8-22(23)25/h1-15,17-18H,16H2
BMRMVGAYVNEBNO-UHFFFAOYSA-N
FC1=CC=C(CN2C=C(N=N2)C2=CN(N=C2C2=CC=NC3=C2C=CC=C3)C2=CC=CC=C2)C=C1
C27H19FN6
null
null
4-(4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-1-phenyl-1H-pyrazol-3-yl)quinoline
null
null
null
InChI=1S/C36H56O34/c37-1-5(41)9(42)10(43)6(2-38)61-32-20(53)17(50)22(27(69-32)30(57)58)64-36-26(15(48)12(45)8(4-40)63-36)68-34-21(54)18(51)23(28(70-34)31(59)60)65-35-25(14(47)11(44)7(3-39)62-35)67-33-19(52)13(46)16(49)24(66-33)29(55)56/h2,5-28,32-37,39-54H,1,3-4H2,(H,55,56)(H,57,58)(H,59,60)/t5-,6-,7-,8-,9-,10-,11-,12-...
BMRMZDXHWFWFAS-SYQABDBNSA-N
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O)C=O
C36H56O34
OCC(O)C(O)C(O)C(OC1OC(C(OC2OC(CO)C(O)C(O)C2OC2OC(C(OC3OC(CO)C(O)C(O)C3OC3OC(C(O)C(O)C3O)C(O)=O)C(O)C2O)C(O)=O)C(O)C1O)C(O)=O)C=O
null
(2S,3S,4R,5R,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(2R,3R,4R,5S,6S)-6-carboxy-5-{[(2R,3S,4S,5S,6R)-3-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-{[(2S,3S,4R,5R)-3,4,5,6-tetrahyd...
null
null
null
InChI=1S/C20H16BrClO/c1-12-20-16-5-3-2-4-15(16)13(8-9-21)10-18(20)17-11-14(22)6-7-19(17)23-12/h2-7,10-12H,8-9H2,1H3
BMRNBPBMXTVVCE-UHFFFAOYSA-N
CC1C2=C(C=C(C3=CC=CC=C32)CCBr)C4=C(O1)C=CC(=C4)Cl
C20H16BrClO
CC1C2=C(C=C(C3=CC=CC=C32)CCBr)C4=C(O1)C=CC(=C4)Cl
12-(2-bromoethyl)-9-chloro-5-methyl-5H-naphtho[1,2-c]chromene
12-(2-bromoethyl)-9-chloro-5-methyl-5H-naphtho[1,2-c]chromene
{"alternativeParents":["CHEMONTID:0001640","CHEMONTID:0002817","CHEMONTID:0000023","CHEMONTID:0003411","CHEMONTID:0000128","CHEMONTID:0000086","CHEMONTID:0001030","CHEMONTID:0004140","CHEMONTID:0001516","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"CHEMONTID:0002506","intermediateNodes":[...
null
null
InChI=1S/C22H20N4O2/c23-19-5-1-2-6-20(19)26-22(28)18-10-7-17(8-11-18)15-25-21(27)12-9-16-4-3-13-24-14-16/h1-14H,15,23H2,(H,25,27)(H,26,28)/b12-9+/i4D,7D,8D,9D,12D
BMRODRCEOXFPNZ-PCWOHNSGSA-N
[2H]\C(=C(\[2H])C1=CN=CC=C1[2H])C(=O)NCC1=C([2H])C=C(C=C1[2H])C(=O)NC1=C(N)C=CC=C1
C22H20N4O2
[2H]C(=C([2H])C1=CN=CC=C1[2H])C(=O)NCC1=C([2H])C=C(C=C1[2H])C(=O)NC1=C(N)C=CC=C1
null
N-(2-aminophenyl)-4-{[(2E)-3-[(4-²H)pyridin-3-yl](2,3-²H₂)prop-2-enamido]methyl}(3,5-²H₂)benzamide
null
null
null
InChI=1S/C29H28FN5O4/c1-33(16-25(36)20-4-3-9-31-13-20)14-19-10-22-27-24(11-19)34(2)26(37)17-35(27)15-23(28(22)38)29(39)32-12-18-5-7-21(30)8-6-18/h3-11,13,15,25,36H,12,14,16-17H2,1-2H3,(H,32,39)/t25-/m1/s1
BMRQEJMSASTKDB-RUZDIDTESA-N
CN1C(=O)CN2C=C(C(=O)C3=C2C1=CC(=C3)CN(C)C[C@H](C4=CN=CC=C4)O)C(=O)NCC5=CC=C(C=C5)F
C29H28FN5O4
CN1C(=O)CN2C=C(C(=O)C3=C2C1=CC(=C3)CN(C)CC(C4=CN=CC=C4)O)C(=O)NCC5=CC=C(C=C5)F
N-[(4-fluorophenyl)methyl]-7-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
N-[(4-fluorophenyl)methyl]-7-({[(2S)-2-hydroxy-2-(pyridin-3-yl)ethyl](methyl)amino}methyl)-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001716","CHEMONTID:0001715","CHEMONTID:0001322","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0000347","CHEMONTID:000...
{"wo":1,"ep":1,"us":1}
null
InChI=1S/C25H33N3O5/c1-13(2)10-19-22-16(15-7-6-14(29)11-18(15)26-22)12-20-23(31)27-17(24(32)28(19)20)8-9-21(30)33-25(3,4)5/h6-7,11,13,17,19-20,26,29H,8-10,12H2,1-5H3,(H,27,31)/t17-,19-,20-/m1/s1
BMRSEOGNDPWJDU-MISYRCLQSA-N
[H][C@]12CC3=C(NC4=CC(O)=CC=C34)[C@@H](CC(C)C)N1C(=O)[C@@H](CCC(=O)OC(C)(C)C)NC2=O
C25H33N3O5
null
null
tert-butyl 3-[(2R,5R,8R)-14-hydroxy-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate
null
null
null
InChI=1S/C15H14Cl2N2O2S2/c1-2-7-18-14(20)9-5-3-4-6-10(9)15(21)22-8-11-12(16)13(17)19-23-11/h3-6H,2,7-8H2,1H3,(H,18,20)
BMRZFWIXPYFHND-UHFFFAOYSA-N
CCCNC(=O)C1=C(C=CC=C1)C(=O)SCC1=C(Cl)C(Cl)=NS1
C15H14Cl2N2O2S2
null
null
2-({[(3,4-dichloro-1,2-thiazol-5-yl)methyl]sulfanyl}carbonyl)-N-propylbenzamide
null
null
null
InChI=1S/C14H12F3NO6S/c1-25(22,23)11-6-8(14(15,16)17)2-3-9(11)12(20)10(7-19)18-4-5-24-13(18)21/h2-3,6-7,10H,4-5H2,1H3
BMSBVSPADXLGHW-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C(C=O)N1CCOC1=O
C14H12F3NO6S
null
null
3-[2-methanesulfonyl-4-(trifluoromethyl)phenyl]-3-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)propanal
null
null
null
InChI=1S/C9H10F3NO2/c1-5-3-13-6(2)7(5)8(14)15-4-9(10,11)12/h3,13H,4H2,1-2H3
BMSCAVPOAFJMDF-UHFFFAOYSA-N
CC1=CNC(=C1C(=O)OCC(F)(F)F)C
C9H10F3NO2
CC1=CNC(=C1C(=O)OCC(F)(F)F)C
2,2,2-trifluoroethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
2,2,2-trifluoroethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
null
null
null
InChI=1S/C60H48N2/c1-60(2)53-28-15-14-25-49(53)52-39-46(33-36-54(52)60)61(44-21-8-4-9-22-44)55-37-31-42-30-35-51-56(38-32-43-29-34-50(55)57(42)58(43)51)62(45-23-10-5-11-24-45)59-47(40-17-6-3-7-18-40)26-16-27-48(59)41-19-12-13-20-41/h3-11,14-18,21-39,41H,12-13,19-20H2,1-2H3
BMSKROLJAANUAR-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=CC=C1)C1=CC=C2C=CC3=C(C=CC4=CC=C1C2=C34)N(C1=CC=CC=C1)C1=C(C=CC=C1C1=CC=CC=C1)C1CCCC1
C60H48N2
null
null
N1-{3-cyclopentyl-[1,1'-biphenyl]-2-yl}-N6-(9,9-dimethyl-9H-fluoren-3-yl)-N1,N6-diphenylpyrene-1,6-diamine
null
null
null
InChI=1S/C2H8P2.CH4N.Ni/c3-1-2-4;1-2;/h1-4H2;2H,1H3;/q;-1;+1
BMSPDPRCNDHWSL-UHFFFAOYSA-N
C[NH-][Ni+]1[PH2]CC[PH2]1
C3H12NNiP2
null
null
null
null
null
null
InChI=1S/C19H21N5O2/c1-12-8-14(25-3)9-16(21-12)18-22-17(13-10-20-24(2)11-13)15-6-4-5-7-26-19(15)23-18/h8-11H,4-7H2,1-3H3
BMSSIRAXHZEKHD-UHFFFAOYSA-N
COC1=CC(C)=NC(=C1)C1=NC(C2=CN(C)N=C2)=C2CCCCOC2=N1
C19H21N5O2
null
null
4-methoxy-2-methyl-6-[4-(1-methyl-1H-pyrazol-4-yl)-5H,6H,7H,8H-oxepino[2,3-d]pyrimidin-2-yl]pyridine
null
null
null
InChI=1S/C19H24N2O4/c1-13-16(20-18(24)25-19(2,3)4)17(23)21(13)15(22)12-8-11-14-9-6-5-7-10-14/h5-11,13,16H,12H2,1-4H3,(H,20,24)/t13-,16-/m0/s1
BMSXCWUEDKJUQA-BBRMVZONSA-N
C[C@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)N1C(=O)CC=CC1=CC=CC=C1
C19H24N2O4
CC1C(NC(=O)OC(C)(C)C)C(=O)N1C(=O)CC=CC1=CC=CC=C1
null
tert-butyl N-[(2S,3S)-2-methyl-4-oxo-1-(4-phenylbut-3-enoyl)azetidin-3-yl]carbamate
null
null
null
InChI=1S/C10H8Br2F8N2O2S2/c1-4(5-21-22-6(24-5)26(23)10(18,19)20)8(11,12)25-3-2-7(13,14)9(15,16)17/h4H,2-3H2,1H3
BMSZNGZYTQUXSX-UHFFFAOYSA-N
CC(C1=NN=C(O1)[S](=O)C(F)(F)F)C(Br)(Br)SCCC(F)(F)C(F)(F)F
C10H8Br2F8N2O2S2
null
null
2-{1,1-dibromo-1-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]propan-2-yl}-5-trifluoromethanesulfinyl-1,3,4-oxadiazole
null
null
null
InChI=1S/C50H43N3Si/c1-54(2)46-20-12-11-19-39(46)40-28-45-42(29-47(40)54)50(36-24-31-23-32(26-36)27-37(50)25-31)41-22-21-33-13-9-10-18-38(33)48(41)53(45)49-51-43(34-14-5-3-6-15-34)30-44(52-49)35-16-7-4-8-17-35/h3-22,28-32,36-37H,23-27H2,1-2H3
BMTITYNOFFMESV-UHFFFAOYSA-N
C[Si]1(C)C2=CC=CC=C2C2=C1C=C1C(=C2)N(C2=NC(=CC(=N2)C2=CC=CC=C2)C2=CC=CC=C2)C2=C3C=CC=CC3=CC=C2C11C2CC3CC(C2)CC1C3
C50H43N3Si
null
null
2'-(4,6-diphenylpyrimidin-2-yl)-17',17'-dimethyl-2'-aza-17'-silaspiro[adamantane-2,13'-hexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁶,²⁴.0¹⁸,²³]pentacosan]-1'(25'),3',5',7',9',11',14',16'(24'),18',20',22'-undecaene
null
null
null
InChI=1S/C24H22ClF3IN7O3S2/c1-23(2,10-41(4)39)34-21(38)16-17(12(29)8-13-18(16)33-22(31-13)40-3)32-20(37)14-9-15(24(26,27)28)35-36(14)19-11(25)6-5-7-30-19/h5-9H,10H2,1-4H3,(H,31,33)(H,32,37)(H,34,38)
BMTLHAAPIIVRFT-UHFFFAOYSA-N
CSC1=NC2=CC(I)=C(NC(=O)C3=CC(=NN3C3=C(Cl)C=CC=N3)C(F)(F)F)C(C(=O)NC(C)(C)C[S](C)=O)=C2N1
C24H22ClF3IN7O3S2
null
null
6-[1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-amido]-5-iodo-N-(1-methanesulfinyl-2-methylpropan-2-yl)-2-(methylsulfanyl)-1H-1,3-benzodiazole-7-carboxamide
null
null
null
InChI=1S/C17H18N3O3S.C5H14NO/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;1-6(2,3)4-5-7/h5-8H,9H2,1-4H3;7H,4-5H2,1-3H3/q-1;+1/t24-;/m0./s1
BMTMPZUPTUUURG-JIDHJSLPSA-N
C[N+](C)(C)CCO.COC1=CC=C2N=C([N-]C2=C1)[S@@](=O)CC1=C(C)C(OC)=C(C)C=N1
C22H32N4O4S
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.C[N+](C)(C)CCO
2-hydroxyethyl(trimethyl)azanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide
(2-hydroxyethyl)trimethylazanium; 6-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide
{"alternativeparents":["CHEMONTID:0000138","CHEMONTID:0004152","CHEMONTID:0001012","CHEMONTID:0000128","CHEMONTID:0004225","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0000491","CHEMONTID:0001897","CHEMONTID:0003130","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0003610","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C32H32ClF3N2O3/c1-38-15-11-20(12-16-38)29(13-14-29)26-25(19-5-3-2-4-6-19)31(21-7-9-22(10-8-21)32(34,35)36)30(40,28(26)39)27-24(41-31)17-23(33)18-37-27/h2-10,17-18,20,25-26,28,39-40H,11-16H2,1H3/t25-,26-,28-,30+,31+/m1/s1
BMTRAMOBVRQVIF-ZTLBFRGQSA-N
CN1CCC(CC1)C1(CC1)[C@H]1[C@@H](O)[C@@]2(O)C3=NC=C(Cl)C=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F
C32H32ClF3N2O3
null
null
(2S,3R,4S,5S,6R)-10-chloro-4-[1-(1-methylpiperidin-4-yl)cyclopropyl]-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C24H26N2O5S/c1-16-9-13-20(14-10-16)32(29,30)26-22(27)21(25-23(28)31-24(2,3)4)19-12-11-17-7-5-6-8-18(17)15-19/h5-15,21H,1-4H3,(H,25,28)(H,26,27)
BMTTZZYIKGCPOW-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)C(C2=CC3=CC=CC=C3C=C2)NC(=O)OC(C)(C)C
C24H26N2O5S
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)C(C2=CC3=CC=CC=C3C=C2)NC(=O)OC(C)(C)C
tert-butyl N-[2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-yl-2-oxoethyl]carbamate
tert-butyl N-{[(4-methylbenzenesulfonyl)carbamoyl](naphthalen-2-yl)methyl}carbamate
null
null
null
InChI=1S/C27H24N2O5S/c1-33-26-16-27(34-2)23(21-14-19-6-4-5-7-24(19)28-17-21)15-20(26)10-13-25(30)18-8-11-22(12-9-18)29-35(3,31)32/h4-17,29H,1-3H3
BMTWJDVMKXRIHZ-UHFFFAOYSA-N
COC1=CC(OC)=C(C=C1C=CC(=O)C1=CC=C(N[S](C)(=O)=O)C=C1)C1=CC2=C(C=CC=C2)N=C1
C27H24N2O5S
null
null
N-(4-{3-[2,4-dimethoxy-5-(quinolin-3-yl)phenyl]prop-2-enoyl}phenyl)methanesulfonamide
null
null
null
InChI=1S/C14H15NO2/c1-14(2,3)15-8-10-9-17-12-7-5-4-6-11(12)13(10)16/h4-9H,1-3H3
BMTXOMMPKQIBAZ-UHFFFAOYSA-N
CC(C)(C)N=CC1=COC2=CC=CC=C2C1=O
C14H15NO2
null
null
3-[(tert-butylimino)methyl]-4H-chromen-4-one
null
null
null
InChI=1S/C24H23F3N6O2/c1-14-8-17(35-30-14)12-33-6-4-18-19(21-13-31(3)29-22(21)24(25,26)27)9-16(10-20(18)23(33)34)11-32-7-5-28-15(32)2/h5,7-10,13H,4,6,11-12H2,1-3H3
BMTYCUZGMDSFST-UHFFFAOYSA-N
CC1=NOC(=C1)CN2CCC3=C(C=C(C=C3C2=O)CN4C=CN=C4C)C5=CN(N=C5C(F)(F)F)C
C24H23F3N6O2
CC1=NOC(=C1)CN2CCC3=C(C=C(C=C3C2=O)CN4C=CN=C4C)C5=CN(N=C5C(F)(F)F)C
7-[(2-methylimidazol-1-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
2-[(3-methyl-1,2-oxazol-5-yl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydroisoquinolin-1-one
null
null
null
InChI=1S/C18H16FN3O4/c1-11-9-21-17(22-10-11)26-16-13(19)5-4-12-14(23)8-18(24,15(12)16)25-7-3-2-6-20/h4-5,9-10,24H,2-3,7-8H2,1H3
BMTZPEGOYGBVEX-UHFFFAOYSA-N
CC1=CN=C(OC2=C3C(=CC=C2F)C(=O)CC3(O)OCCCC#N)N=C1
C18H16FN3O4
null
null
4-({6-fluoro-1-hydroxy-7-[(5-methylpyrimidin-2-yl)oxy]-3-oxo-2,3-dihydro-1H-inden-1-yl}oxy)butanenitrile
null
null
null
InChI=1S/C54H29BN2OS/c1-3-15-30(16-4-1)45-39-27-32-19-7-8-20-33(32)49-53(39)56(51(45)31-17-5-2-6-18-31)41-28-38-35-22-11-14-26-44(35)59-54(38)48-47-46-36-23-10-13-25-42(36)58-43(46)29-37-34-21-9-12-24-40(34)57(52(37)47)55(49)50(41)48/h1-29H
BMTZSGFJPPFBLN-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C3C4=C(C=C12)C1=CC=CC=C1N4B1C2=C4C=CC=CC4=CC4=C2N(C(=C4C2=CC=CC=C2)C2=CC=CC=C2)C2=C1C3=C1SC3=CC=CC=C3C1=C2
C54H29BN2OS
null
null
11,12-diphenyl-34-oxa-23-thia-13,44-diaza-1-boratridecacyclo[23.19.1.1²,¹⁰.1²⁶,³⁷.0³,⁸.0¹⁴,⁴⁵.0¹⁶,²⁴.0¹⁷,²².0²⁷,³⁵.0²⁸,³³.0³⁸,⁴³.0¹³,⁴⁷.0⁴⁴,⁴⁶]heptatetraconta-2,4,6,8,10(47),11,14(45),15,17,19,21,24,26,28,30,32,35,37(46),38,40,42-henicosaene
null
null
null
InChI=1S/C22H25BrN2O4/c1-12-7-9-14-13(11-12)8-10-15(28-6)16(14)17-18(29-21(27)22(2,3)4)19(23)24-25(5)20(17)26/h7,9,11H,8,10H2,1-6H3
BMUADVOFODXJLX-UHFFFAOYSA-N
COC1=C(C2=CC=C(C)C=C2CC1)C1=C(OC(=O)C(C)(C)C)C(Br)=NN(C)C1=O
C22H25BrN2O4
null
null
3-bromo-5-(2-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C13H8S2/c1-2-8-9(3-1)13-11(5-7-15-13)10-4-6-14-12(8)10/h1-2,4-7H,3H2
BMUBUUFACAOZBV-UHFFFAOYSA-N
C1C=CC2=C1C1=C(C=CS1)C1=C2SC=C1
C13H8S2
null
null
3,10-dithiatetracyclo[10.3.0.0²,⁶.0⁷,¹¹]pentadeca-1(12),2(6),4,7(11),8,13-hexaene
null
null
null
InChI=1S/C25H36N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-18-22(30)28-24(26-21)29-25(33)27-20-16-14-19(15-17-20)23(31)32/h14-18H,2-13H2,1H3,(H,31,32)(H3,26,27,28,29,30,33)
BMUCGGGYXADIDO-UHFFFAOYSA-N
CCCCCCCCCCCCCC1=CC(=O)N=C(NC(=O)NC2=CC=C(C=C2)C(O)=O)N1
C25H36N4O4
null
null
4-{[(4-oxo-6-tridecyl-1,4-dihydropyrimidin-2-yl)carbamoyl]amino}benzoic acid
null
null
null
InChI=1S/C20H19ClF2N2O2S/c1-2-28-9-8-27-19(26)10-14(18-7-6-13(21)12-25-18)15(11-24)20-16(22)4-3-5-17(20)23/h3-7,12,14-15H,2,8-10H2,1H3/t14-,15-/m0/s1
BMUFTWRWTOAVGI-GJZGRUSLSA-N
CCSCCOC(=O)C[C@@H]([C@H](C#N)C1=C(F)C=CC=C1F)C1=CC=C(Cl)C=N1
C20H19ClF2N2O2S
null
null
2-(ethylsulfanyl)ethyl (3S,4S)-3-(5-chloropyridin-2-yl)-4-cyano-4-(2,6-difluorophenyl)butanoate
null
null
null
InChI=1S/2C2F3N.6CO.2Co/c2*1-6-2(3,4)5;6*1-2;;/q;-2;;;;;;-2;2*+2
BMUGQEBSNJGYRB-UHFFFAOYSA-N
FC(F)(F)N=[C--]1[Co++]2(C#[O])(C#[O])(C#[O])[C--](=O)[Co++]12(C#[O])(C#[O])[C-]#[N+]C(F)(F)F
C10Co2F6N2O6
null
null
1,1,3,3,3-pentakis(hydroxymethyl)-2-oxo-1-{[(trifluoromethyl)azaniumylidyne]methanuidyl}-4-[(trifluoromethyl)imino]-1,3-dicobaltabicyclo[1.1.0]butane-1,1,3,3-tetrakis(ylium)-2,2,4,4-tetrauide
null
null
null
InChI=1S/C24H24F3IN2O4S/c1-6-12-30-21(31)18(19(20(28)29-30)33-22(32)34-23(2,3)4)17-15(35-5)11-10-13-8-7-9-14(16(13)17)24(25,26)27/h7-11H,6,12H2,1-5H3
BMUMTLCETFKVBX-UHFFFAOYSA-N
CCCN1N=C(I)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(SC)C=CC2=C1C(=CC=C2)C(F)(F)F
C24H24F3IN2O4S
CCCN1N=C(I)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(SC)C=CC2=C1C(=CC=C2)C(F)(F)F
null
tert-butyl 3-iodo-5-[2-(methylsulfanyl)-8-(trifluoromethyl)naphthalen-1-yl]-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C28H23F2N3O4/c1-36-28(35)33-26(31)16-10-22(29)21(23(30)11-16)12-32-27(34)15-5-7-18-20(9-15)25-19-8-14(13-2-3-13)4-6-17(19)24(18)37-25/h4-11,13,24-25H,2-3,12H2,1H3,(H,32,34)(H2,31,33,35)/t24-,25+/m0/s1
BMUNSJHIZGBPNQ-LOSJGSFVSA-N
COC(=O)NC(=N)C1=CC(=C(C(=C1)F)CNC(=O)C2=CC3=C(C=C2)[C@@H]4C5=C([C@H]3O4)C=C(C=C5)C6CC6)F
C28H23F2N3O4
COC(=O)NC(=N)C1=CC(=C(C(=C1)F)CNC(=O)C2=CC3=C(C=C2)C4C5=C(C3O4)C=C(C=C5)C6CC6)F
methyl N-[4-[[[(1R,8S)-12-cyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbonyl]amino]methyl]-3,5-difluorobenzenecarboximidoyl]carbamate
methyl N-[4-({[(1R,8S)-12-cyclopropyl-15-oxatetracyclo[6.6.1.0²,⁷.0⁹,¹⁴]pentadeca-2,4,6,9,11,13-hexaen-4-yl]formamido}methyl)-3,5-difluorobenzenecarboximidoyl]carbamate
null
null
null
InChI=1S/C28H32O6/c1-16-11-12-20(32-24(30)18-9-7-6-8-10-18)27(5)15-19(29)21-17(2)13-14-28(26(21,3)4)23(22(16)27)33-25(31)34-28/h6-10,20,22-23H,1,11-15H2,2-5H3/t20-,22-,23-,27+,28+/m0/s1
BMUODOPTJONYGL-CPKNJQBZSA-N
[H][C@@]12OC(=O)O[C@]11CCC(C)=C(C(=O)C[C@]3(C)[C@H](CCC(=C)[C@@]23[H])OC(=O)C2=CC=CC=C2)C1(C)C
C28H32O6
[H]C12OC(=O)OC11CCC(C)=C(C(=O)CC3(C)C(CCC(=C)C23[H])OC(=O)C2=CC=CC=C2)C1(C)C
null
(1S,5S,6R,10S,11S)-11,15,18,18-tetramethyl-7-methylidene-3,13-dioxo-2,4-dioxatetracyclo[12.3.1.0¹,⁵.0⁶,¹¹]octadec-14-en-10-yl benzoate
null
null
null
InChI=1S/C26H21F6NO4/c1-36-17-11-12-20-19(13-17)24(35,16-8-4-3-5-9-16)22(37-2)23(34)33(20)14-15-7-6-10-18(25(27,28)29)21(15)26(30,31)32/h3-13,22,35H,14H2,1-2H3
BMUPUXQPVRQRER-UHFFFAOYSA-N
COC1C(=O)N(CC2=C(C(=CC=C2)C(F)(F)F)C(F)(F)F)C2=CC=C(OC)C=C2C1(O)C1=CC=CC=C1
C26H21F6NO4
null
null
1-{[2,3-bis(trifluoromethyl)phenyl]methyl}-4-hydroxy-3,6-dimethoxy-4-phenyl-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C18H11N3O6/c22-16(10-8-12-4-1-2-6-14(12)20(23)24)27-18-15(21(25)26)9-7-13-5-3-11-19-17(13)18/h1-11H
BMUPXVPHXGUSGS-UHFFFAOYSA-N
O=C(OC1=C(C=CC2=C1N=CC=C2)[N](=O)=O)C=CC1=C(C=CC=C1)[N](=O)=O
C18H11N3O6
null
null
7-nitroquinolin-8-yl 3-(2-nitrophenyl)prop-2-enoate
null
null
null
InChI=1S/C23H24N4O4/c1-26(2)19(28)9-6-12-27-22(16-7-4-3-5-8-16)24-13-18(23(27)30)20(29)17-14-25-31-21(17)15-10-11-15/h3-5,7-8,13-15H,6,9-12H2,1-2H3
BMUQKFXGETZGNQ-UHFFFAOYSA-N
CN(C)C(=O)CCCN1C(=O)C(=CN=C1C1=CC=CC=C1)C(=O)C1=C(ON=C1)C1CC1
C23H24N4O4
null
null
4-[5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-oxo-2-phenyl-1,6-dihydropyrimidin-1-yl]-N,N-dimethylbutanamide
null
null
null
InChI=1S/C12H8N4O4/c17-15(18)11-3-4-12(16(19)20)9(6-11)7-14-10-2-1-5-13-8-10/h1-8H
BMUWYMCMPBLGTR-UHFFFAOYSA-N
O=[N](=O)C1=CC(C=NC2=CN=CC=C2)=C(C=C1)[N](=O)=O
C12H8N4O4
null
null
1-(2,5-dinitrophenyl)-N-(pyridin-3-yl)methanimine
null
null
null
InChI=1S/C22H18Cl2IN5OS/c1-12-9-16(23)13(2)26-21(12)14-7-8-20(17(24)10-14)32-11-15-18(25)5-4-6-19(15)30-22(31)29(3)27-28-30/h4-10H,11H2,1-3H3
BMVAALVDLMLVEI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(Cl)C=C(C=C2)C2=C(C)C=C(Cl)C(C)=N2)C(I)=CC=C1
C22H18Cl2IN5OS
null
null
1-[2-({[2-chloro-4-(5-chloro-3,6-dimethylpyridin-2-yl)phenyl]sulfanyl}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H17F5N4O3/c1-9(2)23-14(26)11-6-13(28-15(17)18)25(24-11)7-10-3-4-22-12(5-10)27-8-16(19,20)21/h3-6,9,15H,7-8H2,1-2H3,(H,23,26)
BMVBTQAYLXCVAP-UHFFFAOYSA-N
CC(C)NC(=O)C1=NN(CC2=CC=NC(OCC(F)(F)F)=C2)C(OC(F)F)=C1
C16H17F5N4O3
null
null
5-(difluoromethoxy)-N-(propan-2-yl)-1-{[2-(2,2,2-trifluoroethoxy)pyridin-4-yl]methyl}-1H-pyrazole-3-carboxamide
null
null
null
InChI=1S/C16H30O2Si2/c1-15(2,3)19(7,8)18-20(17,16(4,5)6)14-12-10-9-11-13-14/h9-13,17H,1-8H3/t20-/m0/s1
BMVCCBDJTHVYMZ-FQEVSTJZSA-N
CC(C)(C)[Si](C)(C)O[Si@@](O)(C1=CC=CC=C1)C(C)(C)C
C16H30O2Si2
null
null
(R)-tert-butyl[(tert-butyldimethylsilyl)oxy]phenylsilanol
null
null
null
InChI=1S/C17H15F3N4O2/c1-3-10-5-6-21-14(13-7-12(4-2)26-24-13)15(10)25-16-22-8-11(9-23-16)17(18,19)20/h5-9H,3-4H2,1-2H3
BMVCRMPJZCNTJF-UHFFFAOYSA-N
CCC1=CC(=NO1)C1=C(OC2=NC=C(C=N2)C(F)(F)F)C(CC)=CC=N1
C17H15F3N4O2
null
null
2-{[4-ethyl-2-(5-ethyl-1,2-oxazol-3-yl)pyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C16H15ClN4O3S/c1-24-12-6-4-11(5-7-12)19-16-14(15(18)20-21-16)25(22,23)13-8-2-10(17)3-9-13/h2-9H,1H3,(H4,18,19,20,21)
BMVSYKMLFYELGM-UHFFFAOYSA-N
COC1=CC=C(NC2=NNC(N)=C2[S](=O)(=O)C2=CC=C(Cl)C=C2)C=C1
C16H15ClN4O3S
COC1=CC=C(C=C1)NC2=NNC(=C2S(=O)(=O)C3=CC=C(C=C3)Cl)N
4-(4-chlorophenyl)sulfonyl-3-N-(4-methoxyphenyl)-1H-pyrazole-3,5-diamine
4-(4-chlorobenzenesulfonyl)-N3-(4-methoxyphenyl)-1H-pyrazole-3,5-diamine
{"alternativeParents":["CHEMONTID:0003999","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0000087","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C26H27ClFN5O5/c1-26(2,3)38-25(36)31-18-11-15(10-16(12-18)23(34)35)19-14-29-24(30-17-4-5-21(28)20(27)13-17)32-22(19)33-6-8-37-9-7-33/h4-5,10-14H,6-9H2,1-3H3,(H,31,36)(H,34,35)(H,29,30,32)
BMVUFEFSJSXHNQ-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC1=CC(=CC(=C1)C1=CN=C(NC2=CC(Cl)=C(F)C=C2)N=C1N1CCOCC1)C(O)=O
C26H27ClFN5O5
CC(C)(C)OC(=O)NC1=CC(=CC(=C1)C(=O)O)C2=CN=C(N=C2N3CCOCC3)NC4=CC(=C(C=C4)F)Cl
3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
3-{[(tert-butoxy)carbonyl]amino}-5-{2-[(3-chloro-4-fluorophenyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}benzoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004714","CHEMONTID:0002565","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0000392","CHEMONTID:0003886","CHEMONTID:0001162","CHEMONTID:000...
{"uy":1,"wo":2,"us":1}
null
InChI=1S/C37H53FN2O7/c1-10-12-13-14-24(4)40(26-15-16-28(38)23(3)17-26)35(43)37(7,8)39-20-27(25-18-30(44-9)33-31(19-25)45-22-46-33)32(34(41)42)29(39)21-47-36(5,6)11-2/h15-19,24,27,29,32H,10-14,20-22H2,1-9H3,(H,41,42)/t24?,27-,29+,32-/m1/s1
BMVVEOVMCWPJOH-FEKPITENSA-N
CCCCCC(C)N(C(=O)C(C)(C)N1C[C@@H]([C@H]([C@@H]1COC(C)(C)CC)C(O)=O)C1=CC(OC)=C2OCOC2=C1)C1=CC(C)=C(F)C=C1
C37H53FN2O7
null
null
(2R,3R,4S)-1-{1-[(4-fluoro-3-methylphenyl)(heptan-2-yl)carbamoyl]-1-methylethyl}-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-{[(2-methylbutan-2-yl)oxy]methyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C19H26O2/c20-18(14-8-3-1-4-9-14)16-12-7-13-17(16)19(21)15-10-5-2-6-11-15/h7,12-15,20H,1-6,8-11H2
BMVZQXYOGYPKBB-UHFFFAOYSA-N
OC(C1CCCCC1)=C1C=CC=C1C(=O)C1CCCCC1
C19H26O2
null
null
(2-cyclohexanecarbonylcyclopenta-2,4-dien-1-ylidene)(cyclohexyl)methanol
null
{"ep":3,"us":2}
null
InChI=1S/C22H19NO2S/c1-15-7-10-17(11-8-15)26(24,25)23-14-22-19-6-4-3-5-18(19)21-13-16(2)9-12-20(21)22/h3-14,23H,1-2H3
BMWGUJCWGLPQHK-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)NC=C2C3=C(C=C(C=C3)C)C4=CC=CC=C42
C22H19NO2S
CC1=CC=C(C=C1)S(=O)(=O)NC=C2C3=C(C=C(C=C3)C)C4=CC=CC=C42
4-methyl-N-[(3-methylfluoren-9-ylidene)methyl]benzenesulfonamide
4-methyl-N-[(3-methyl-9H-fluoren-9-ylidene)methyl]benzene-1-sulfonamide
null
null
null
InChI=1S/C21H27F3N4OS/c1-13(2)27-8-4-5-20(3,6-9-27)19-26-16-12-14(30-21(22,23)24)11-15-17(16)28(19)10-7-25-18(15)29/h11-13H,4-10H2,1-3H3,(H,25,29)
BMWHSYIVIHZLDG-UHFFFAOYSA-N
CC(C)N1CCCC(C)(CC1)C1=NC2=CC(SC(F)(F)F)=CC3=C2N1CCNC3=O
C21H27F3N4OS
null
null
2-[4-methyl-1-(propan-2-yl)azepan-4-yl]-6-[(trifluoromethyl)sulfanyl]-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C17H20N2O7/c1-10(11-5-3-4-6-13(11)19(24)25)14(21)17(9-20,16(23)26-2)12-7-8-18-15(12)22/h3-6,10,12,20H,7-9H2,1-2H3,(H,18,22)/t10?,12-,17?/m1/s1
BMWINQYWJQDURE-JKIHBJTHSA-N
COC(=O)C(CO)([C@@H]1CCNC1=O)C(=O)C(C)C1=C(C=CC=C1)[N](=O)=O
C17H20N2O7
COC(=O)C(CO)(C1CCNC1=O)C(=O)C(C)C1=C(C=CC=C1)N(=O)=O
null
methyl 2-(hydroxymethyl)-4-(2-nitrophenyl)-3-oxo-2-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
null
null
null
InChI=1S/C22H20ClF3IN3O5/c1-4-34-20-18(23)19(28-29(20)2)12-8-9-17(14(10-12)22(24,25)26)35-11-13-15(27)6-5-7-16(13)30(32)21(31)33-3/h5-10,32H,4,11H2,1-3H3
BMWKDDKDYMQSSH-UHFFFAOYSA-N
CCOC1=C(Cl)C(=NN1C)C1=CC(=C(OCC2=C(C=CC=C2I)N(O)C(=O)OC)C=C1)C(F)(F)F
C22H20ClF3IN3O5
null
null
methyl N-(2-{[4-(4-chloro-5-ethoxy-1-methyl-1H-pyrazol-3-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-iodophenyl)-N-hydroxycarbamate
null
null
null
InChI=1S/C12H17Si.5C4H9.2Sn/c1-4-13(5-2,6-3)12-10-8-7-9-11-12;5*1-3-4-2;;/h7-11H,1-6H2;5*1,3-4H2,2H3;;
BMWOKZHOGUCHTO-UHFFFAOYSA-N
CCCC[Sn](CCCC)(CCCC)CC[Si]1(CC[Sn](CCCC)(CCCC)CC1)C1=CC=CC=C1 |c:32,34,t:30,(15.72,8.92,;14.39,9.69,;13.06,8.92,;11.72,9.69,;10.39,8.92,;11.16,7.58,;10.39,6.25,;11.16,4.92,;12.7,4.92,;9.62,10.25,;10.39,11.59,;9.62,12.92,;10.39,14.25,;9.06,8.15,;7.72,8.92,;6.39,8.15,;7.38,6.97,;6.85,5.52,;5.33,5.25,;4,4.48,;2.67,5.25,;1...
C32H62SiSn2
CCCC[Sn]1(CC[Si](CC1)(CC[Sn](CCCC)(CCCC)CCCC)C2=CC=CC=C2)CCCC
tributyl-[2-(4,4-dibutyl-1-phenyl-1,4-silastanninan-1-yl)ethyl]stannane
4,4-dibutyl-1-phenyl-1-[2-(tributylstannyl)ethyl]-1,4-silastanninane
null
null
null
InChI=1S/C14H4BrF6N5O3S/c15-7-4-25-30-11(7)9-10(29-12-23-1-5(2-24-12)26(27)28)8(14(19,20)21)6(3-22-9)13(16,17)18/h1-4H
BMWOPSAGEZFCMU-UHFFFAOYSA-N
FC(F)(F)C1=C(C(OC2=NC=C(C=N2)[N](=O)=O)=C(N=C1)C1=C(Br)C=NS1)C(F)(F)F
C14H4BrF6N5O3S
null
null
2-{[2-(4-bromo-1,2-thiazol-5-yl)-4,5-bis(trifluoromethyl)pyridin-3-yl]oxy}-5-nitropyrimidine
null
null
null
InChI=1S/C22H22ClF2NO2/c1-22(2,3)21(27)28-9-8-17(14-10-15(23)12-16(24)11-14)19(13-26)18-6-4-5-7-20(18)25/h4-7,10-12,17,19H,8-9H2,1-3H3/t17-,19+/m1/s1
BMWOSUPSRFZRBF-MJGOQNOKSA-N
CC(C)(C)C(=O)OCC[C@@H]([C@H](C#N)C1=C(F)C=CC=C1)C1=CC(Cl)=CC(F)=C1
C22H22ClF2NO2
null
null
(3S,4S)-3-(3-chloro-5-fluorophenyl)-4-cyano-4-(2-fluorophenyl)butyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C40H37NO/c1-26-36(23-24-38-39(26)33-14-8-10-16-37(33)42-38)41(29-19-17-28(18-20-29)27-11-5-4-6-12-27)30-21-22-32-31-13-7-9-15-34(31)40(2,3)35(32)25-30/h7-10,13-25,27H,4-6,11-12H2,1-3H3
BMWWBJQWYQAJNZ-UHFFFAOYSA-N
CC1=C2C(OC3=CC=CC=C23)=CC=C1N(C1=CC=C(C=C1)C1CCCCC1)C1=CC=C2C3=CC=CC=C3C(C)(C)C2=C1
C40H37NO
null
null
N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-9H-fluoren-2-yl)-3-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C44H29N2O2P/c47-49(34-17-9-3-10-18-34,35-19-11-4-12-20-35)36-24-21-32(22-25-36)44-46-42-38-27-28-40(31-15-7-2-8-16-31)45-41(38)37-26-23-33(29-39(37)43(42)48-44)30-13-5-1-6-14-30/h1-29H
BMWYPGKLXFOJMT-UHFFFAOYSA-N
O=[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C(C=C1)C1=NC2=C3C=CC(=NC3=C3C=CC(=CC3=C2O1)C1=CC=CC=C1)C1=CC=CC=C1
C44H29N2O2P
null
null
4-[4-(diphenylphosphoroso)phenyl]-10,16-diphenyl-3-oxa-5,11-diazatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-1,4,6,8,10,12,14,16-octaene
null
null
null
InChI=1S/C12H20O3/c1-7(2)10-6-5-8(3)12(11(10)14)15-9(4)13/h7-8,10,12H,5-6H2,1-4H3/t8-,10-,12-/m0/s1
BMWZYFCNOPNYRR-PEXQALLHSA-N
C[C@H]1CC[C@H](C(=O)[C@H]1OC(=O)C)C(C)C
C12H20O3
CC1CCC(C(=O)C1OC(=O)C)C(C)C
[(1S,3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl] acetate
(1S,3S,6S)-6-methyl-2-oxo-3-(propan-2-yl)cyclohexyl acetate
{"alternativeParents":["CHEMONTID:0001563","CHEMONTID:0003420","CHEMONTID:0003487","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001401","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass"...
null
null
InChI=1S/C19H14BrN3O3/c20-15-9-5-4-8-13(15)16-17(23(25)26)14(12-6-2-1-3-7-12)10-19(16,11-21)18(22)24/h1-10,16-17H,(H2,22,24)/t16-,17+,19+/m1/s1
BMXAKGDZSUEEAL-UXZZKWOBSA-N
NC(=O)[C@@]1(C=C([C@@H]([C@H]1C1=C(Br)C=CC=C1)[N](=O)=O)C1=CC=CC=C1)C#N
C19H14BrN3O3
NC(=O)C1(C=C(C(C1C1=C(Br)C=CC=C1)N(=O)=O)C1=CC=CC=C1)C#N
null
(1R,4R,5R)-5-(2-bromophenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide
null
null
null
InChI=1S/C17H16F3N7O3S/c1-4-8-29-15(22-14-21-13(23-30-14)17(18,19)20)31-9-11-10(2)6-5-7-12(11)27-16(28)26(3)24-25-27/h4-7H,1,8-9H2,2-3H3
BMXDBMGFZIMUPW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(OCC=C)=NC2=NC(=NO2)C(F)(F)F)C(C)=CC=C1
C17H16F3N7O3S
null
null
1-methyl-4-[3-methyl-2-({[(prop-2-en-1-yloxy)({[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]imino})methyl]sulfanyl}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H28N4O4/c1-11(2)9-13(23)25-16-18(7-6-8-18)10-21(5)17(24)22(16)15-14(12(3)4)19-26-20-15/h11-12,16H,6-10H2,1-5H3
BMXHPSXEFBUCCQ-UHFFFAOYSA-N
CC(C)CC(=O)OC1N(C2=NON=C2C(C)C)C(=O)N(C)CC11CCC1
C18H28N4O4
null
null
8-methyl-7-oxo-6-[4-(propan-2-yl)-1,2,5-oxadiazol-3-yl]-6,8-diazaspiro[3.5]nonan-5-yl 3-methylbutanoate
null
null
null
InChI=1S/C24H19NO4/c1-27-15-20(24(26)28-2)18-11-6-10-17-14-21(29-23(17)18)19-12-7-13-25-22(19)16-8-4-3-5-9-16/h3-15H,1-2H3/b20-15+
BMXIPDWERHANLD-HMMYKYKNSA-N
CO\C=C(\C(=O)OC)C1=C2OC(=CC2=CC=C1)C1=C(N=CC=C1)C1=CC=CC=C1
C24H19NO4
null
null
methyl (2E)-3-methoxy-2-[2-(2-phenylpyridin-3-yl)-1-benzofuran-7-yl]prop-2-enoate
null
null
null
InChI=1S/2C34H26N3.C30H30N3.Ir/c2*1-25-11-9-12-26(2)33(25)32-20-19-29(23-35-32)36-21-22-37(24-36)34-30(27-13-5-3-6-14-27)17-10-18-31(34)28-15-7-4-8-16-28;1-3-10-20(11-4-1)22-18-24(21-12-5-2-6-13-21)29-25(19-22)28-23(14-9-17-31-28)30-32-26-15-7-8-16-27(26)33(29)30;/h2*3-18,20-23H,1-2H3;7-9,15-21H,1-6,10-13H2;/q2*-3;-1;+...
BMXJYJVNFWEHKE-UHFFFAOYSA-N
C1(C2=CC=CC(C3=CC=CC=C3)=C2N2[C--]3=[Ir+7]456([C-]7=CC(C8=C(C)C=CC=C8C)=NC=C7N3C=C2)=[C--]2N(C=CN2C2=C(C3=CC=CC=C3)C=CC=C2C2=CC=CC=C2)C2=CN=C(C3=C(C)C=CC=C3C)C=[C-]42)=CC=CC=C1.C1(=C2C(C3=C([C-]5=CC=N3)C3=[N]6C4=CC=CC=C4N23)=CC(=C1)C1CCCCC1)C1CCCCC1
C98H82IrN9
null
null
10,12-dicyclohexyl-10',10''-bis(2,6-dimethylphenyl)-5',5''-bis({3-phenyl-[1,1'-biphenyl]-2-yl})-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,7':2,7''-bis([2,5,11]triaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1(21),1'(12'),1''(12''),2,3',3'',4,6,6'(22),6''(22),8',8'',9,10',10'',1...
null
null
null
InChI=1S/C22H20F2N4O2S/c1-4-14-9-21(31-12-14)15-8-13(2)20(10-18(15)24)30-11-16-17(23)6-5-7-19(16)28-22(29)27(3)25-26-28/h5-10,12H,4,11H2,1-3H3
BMXUUKAPLNVEIH-UHFFFAOYSA-N
CCC1=CSC(=C1)C1=CC(C)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1F
C22H20F2N4O2S
null
null
1-(2-{[4-(4-ethylthiophen-2-yl)-5-fluoro-2-methylphenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H29N4O2S2.O.Re/c25-19(21-8-12-27)15-24(11-13-28)16-20(26)22-18-6-9-23(10-7-18)14-17-4-2-1-3-5-17;;/h1-5,18H,6-16H2,(H,22,26);;/q-3;;+3
BMXWLDUXLMXIHV-UHFFFAOYSA-N
O=C(C[N]12CC[S-][Re+3]11(=O)[S-]CC[N-]1C(=O)C2)NC1CCN(CC2=CC=CC=C2)CC1
C20H29N4O3ReS2
null
null
null
null
null
null
InChI=1S/C23H25F3N2O4/c1-6-14-11-12(3)17-15(9-8-10-16(17)23(24,25)26)18(14)19-20(32-22(30)31-7-2)13(4)27-28(5)21(19)29/h8-10,12H,6-7,11H2,1-5H3
BMXXVGKPYRAKIO-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(C)N=C1C)C1=C(CC)CC(C)C2=C(C=CC=C12)C(F)(F)F
C23H25F3N2O4
null
null
ethyl 5-[2-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydronaphthalen-1-yl]-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C19H27BrO4/c1-3-4-8-11-15-18(22)16(20)14-19(15,23)13-10-7-5-6-9-12-17(21)24-2/h4,8,11,14,23H,3,5-7,9-10,12-13H2,1-2H3/b8-4+,15-11+/t19-/m0/s1
BMYACUWYPPBOFQ-LGXAZQOASA-N
CC\C=C\C=C1/C(=O)C(Br)=C[C@@]1(O)CCCCCCCC(=O)OC
C19H27BrO4
CCC=CC=C1C(=O)C(=CC1(CCCCCCCC(=O)OC)O)Br
methyl 8-[(1S,5Z)-3-bromo-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate
methyl 8-[(1S,5Z)-3-bromo-1-hydroxy-4-oxo-5-[(2E)-pent-2-en-1-ylidene]cyclopent-2-en-1-yl]octanoate
{"alternativeparents":["CHEMONTID:0003417","CHEMONTID:0001670","CHEMONTID:0003416","CHEMONTID:0004808","CHEMONTID:0003487","CHEMONTID:0002864","CHEMONTID:0001137","CHEMONTID:0003904","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0003909","directparent":"CHEMONTID:0000514","intermediate...
null
null
InChI=1S/C18H19N/c1-13(2)15-8-4-6-10-17(15)19-12-14(3)16-9-5-7-11-18(16)19/h4-13H,1-3H3
BMYBFHNOEORABL-UHFFFAOYSA-N
CC(C)C1=C(C=CC=C1)N1C=C(C)C2=CC=CC=C12
C18H19N
null
null
3-methyl-1-[2-(propan-2-yl)phenyl]-1H-indole
null
null
null
InChI=1S/C21H18F5N5O3S/c1-29(2)35(33,34)17-8-14(30-6-5-13(10-30)21(24,25)26)9-27-19(17)31-11-28-16-7-12(18(22)23)3-4-15(16)20(31)32/h3-10,18,28H,11H2,1-2H3
BMYGRVYXKLGZEO-UHFFFAOYSA-N
CN(C)[S](=O)(=O)C1=C(N=CC(=C1)N1C=CC(=C1)C(F)(F)F)N1CNC2=CC(=CC=C2C1=O)C(F)F
C21H18F5N5O3S
null
null
2-[7-(difluoromethyl)-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl]-N,N-dimethyl-5-[3-(trifluoromethyl)-1H-pyrrol-1-yl]pyridine-3-sulfonamide
null
null
null
InChI=1S/C39H34O6/c1-4-27-6-11-33-30(22-27)9-14-36-38(33)39-34-12-7-28(5-2)23-31(34)10-15-37(39)45-26-32-24-29(25-44-36)8-13-35(32)43-21-20-42-19-18-41-17-16-40-3/h1-2,6-15,22-24H,16-21,25-26H2,3H3
BMYJHCCIFZSKHV-UHFFFAOYSA-N
COCCOCCOCCOC1=C2COC3=C(C4=CC=C(C=C4C=C3)C#C)C3=C(OCC(C=C1)=C2)C=CC1=CC(=CC=C31)C#C
C39H34O6
null
null
9,18-diethynyl-27-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-3,24-dioxahexacyclo[24.3.1.0⁴,¹³.0⁷,¹².0¹⁴,²³.0¹⁵,²⁰]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene
null
null
null
InChI=1S/C9H9Cl2N3.C2H6O3S/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9;1-2-6(3,4)5/h1-3H,4-5H2,(H2,12,13,14);2H2,1H3,(H,3,4,5)
BMYKAAUYRZYPFF-UHFFFAOYSA-N
CC[S](O)(=O)=O.ClC1=CC=CC(Cl)=C1NC1=NCCN1
C11H15Cl2N3O3S
CCS(O)(=O)=O.ClC1=CC=CC(Cl)=C1NC1=NCCN1
null
N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine; ethanesulfonic acid
null
null
null
InChI=1S/C14H13FN2O4S/c1-22(19,20)17-12-8-10(16-9-18)6-7-14(12)21-13-5-3-2-4-11(13)15/h2-9,17H,1H3,(H,16,18)
BMYMEOFIWCKSDS-UHFFFAOYSA-N
C[S](=O)(=O)NC1=C(OC2=C(F)C=CC=C2)C=CC(NC=O)=C1
C14H13FN2O4S
null
null
N-[4-(2-fluorophenoxy)-3-methanesulfonamidophenyl]formamide
null
null
null
InChI=1S/C17H18N2O5/c1-3-24-13(21)9-12(20)19-16-14(17(22)23)10(2)18-15(16)11-7-5-4-6-8-11/h4-8,18H,3,9H2,1-2H3,(H,19,20)(H,22,23)
BMYMFSSBPWFJTC-UHFFFAOYSA-N
CCOC(=O)CC(=O)NC1=C(NC(C)=C1C(O)=O)C1=CC=CC=C1
C17H18N2O5
null
null
4-(3-ethoxy-3-oxopropanamido)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
null
null
null
InChI=1S/C10H13NO.ClH/c1-7-2-3-10-8(4-7)5-9(11)6-12-10;/h2-4,9H,5-6,11H2,1H3;1H/t9-;/m1./s1
BMYNVFMTSSEVRZ-SBSPUUFOSA-N
CC1=CC2=C(C=C1)OC[C@@H](C2)N.Cl
C10H14ClNO
CC1=CC2=C(C=C1)OCC(C2)N.Cl
(3R)-6-methyl-3,4-dihydro-2H-chromen-3-amine;hydrochloride
(3R)-6-methyl-3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride
null
null
null
InChI=1S/C12H8F2N2O/c13-10(8-17)6-9-2-3-12(11(14)7-9)16-5-1-4-15-16/h1-8H/b10-6-
BMYPLGPXIXTXMZ-POHAHGRESA-N
F\C(C=O)=C/C1=CC(F)=C(C=C1)N1C=CC=N1
C12H8F2N2O
null
null
(2Z)-2-fluoro-3-[3-fluoro-4-(1H-pyrazol-1-yl)phenyl]prop-2-enal
null
null
null
InChI=1S/C18H20N8O3/c19-17-20-7-11(8-21-17)13-23-14(25-1-4-27-5-2-25)12-15(24-13)26-3-6-29-18(9-28-10-18)16(26)22-12/h7-8H,1-6,9-10H2,(H2,19,20,21)
BMYVKKHFSLQACY-UHFFFAOYSA-N
C1COCCN1C2=NC(=NC3=C2N=C4N3CCOC45COC5)C6=CN=C(N=C6)N
C18H20N8O3
C1COCCN1C2=NC(=NC3=C2N=C4N3CCOC45COC5)C6=CN=C(N=C6)N
5-(4-morpholin-4-ylspiro[8,9-dihydropurino[8,9-c][1,4]oxazine-6,3'-oxetane]-2-yl)pyrimidin-2-amine
5-[4-(morpholin-4-yl)-8,9-dihydrospiro[[1,4]oxazino[3,4-h]purine-6,3'-oxetan]-2-yl]pyrimidin-2-amine
{"intermediateNodes":["CHEMONTID:0002987"],"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0002311","CHEMONTID:0000392","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000070","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"substituents"...
{"wo":1,"ep":4,"us":3}
null
InChI=1S/C10H12Cl2N3O2.ClH/c1-3-14-7(11)5-16-9(14)13-10-15(4-2)8(12)6-17-10;/h5-6H,3-4H2,1-2H3;1H/q+1;/p-1
BMYZYDIBCICCGE-UHFFFAOYSA-M
[Cl-].CCN1C(Cl)=COC1=NC1=[N+](CC)C(Cl)=CO1
C10H12Cl3N3O2
null
null
4-chloro-2-[(4-chloro-3-ethyl-2,3-dihydro-1,3-oxazol-2-ylidene)amino]-3-ethyl-1,3-oxazol-3-ium chloride
null
null
null
InChI=1S/C25H17F3N4O6/c26-25(27,28)38-19-13-29-12-11-18(19)31-22(33)21-20(37-24(35)36-15-16-7-3-1-4-8-16)14-30-32(23(21)34)17-9-5-2-6-10-17/h1-14H,15H2,(H,29,31,33)
BMZAKHUMRDICIX-UHFFFAOYSA-N
FC(F)(F)OC1=CN=CC=C1NC(=O)C1=C(OC(=O)OCC2=CC=CC=C2)C=NN(C2=CC=CC=C2)C1=O
C25H17F3N4O6
null
null
benzyl 6-oxo-1-phenyl-5-{[3-(trifluoromethoxy)pyridin-4-yl]carbamoyl}-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C5H4BrNOS/c6-4-2-9-1-3(4)5(7)8/h1-2H,(H2,7,8)
BMZBDWPOBVGKSU-UHFFFAOYSA-N
C1=C(C(=CS1)Br)C(=O)N
C5H4BrNOS
C1=C(C(=CS1)Br)C(=O)N
4-bromothiophene-3-carboxamide
4-bromothiophene-3-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001029","CHEMONTID:0003888","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Thiophene carboxamide","Aryl bromide","Aryl halide","Heteroaromatic compound...
{"wo":3,"cn":1,"ep":1,"ca":1}
null
InChI=1S/C25H27N5O3/c1-5-9-24-26-21(16-33-24)19-12-13-23(18(7-3)14-19)32-15-20-17(6-2)10-8-11-22(20)30-25(31)29(4)27-28-30/h6,8,10-14,16H,2,5,7,9,15H2,1,3-4H3
BMZDZNLPEHYVRB-UHFFFAOYSA-N
CCCC1=NC(=CO1)C1=CC(CC)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1
C25H27N5O3
CCCC1=NC(=CO1)C1=CC(CC)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1
null
1-(3-ethenyl-2-{[2-ethyl-4-(2-propyl-1,3-oxazol-4-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H11BrO2.3CO.Cr/c1-11-6-7-4-3-5-8(12-2)9(7)10;3*1-2;/h3-5H,6H2,1-2H3;;;;
BMZHDGURFIMBRU-UHFFFAOYSA-N
O(C)[C]12=[CH]3[CH]4=[CH]5[C]6(COC)=[C]1(Br)[Cr]23456(C#[O])(C#[O])C#[O]
C12H11BrCrO5
O(C)[C]12=[CH]3[CH]4=[CH]5[C]6(COC)=[C]1(Br)[Cr]23456(C#[O])(C#[O])C#[O]
null
3-bromo-1,1,1-tris(hydroxymethyl)-4-methoxy-2-(methoxymethyl)-1-chromahexacyclo[3.2.0.0¹,³.0¹,⁴.0¹,⁶.0²,⁷]hepta-2,4,6-triene
null
null
null
InChI=1S/C16H18/c1-3-13-10-14(4-2)12-16(11-13)15-8-6-5-7-9-15/h5-12H,3-4H2,1-2H3
BMZIBWSBUQRYBG-UHFFFAOYSA-N
CCC1=CC(=CC(=C1)C2=CC=CC=C2)CC
C16H18
CCC1=CC(=CC(=C1)C2=CC=CC=C2)CC
1,3-diethyl-5-phenylbenzene
3,5-diethyl-1,1'-biphenyl
{"alternativeParents":["CHEMONTID:0004477","CHEMONTID:0004475"],"directParent":"CHEMONTID:0000041","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000041","substituents":["Biphenyl","Aromatic hydrocarbon","Unsaturated hydrocarbon","Hyd...
{"jp":2}
null
InChI=1S/C57H37N3/c1-4-17-39(18-5-1)48-31-30-45(36-53(48)40-19-6-2-7-20-40)56-58-55(41-21-8-3-9-22-41)59-57(60-56)46-35-43-24-12-13-25-47(43)54(37-46)52-33-32-49(50-26-14-15-27-51(50)52)44-29-28-38-16-10-11-23-42(38)34-44/h1-37H
BMZKLKUBMUOAPQ-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=C(C=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC2=C(C=CC=C2)C(=C1)C1=CC=C(C2=CC3=C(C=CC=C3)C=C2)C2=C1C=CC=C2)C1=CC=CC=C1
C57H37N3
null
null
2-(4-{[1,2'-binaphthalen]-4-yl}naphthalen-2-yl)-4-phenyl-6-{6-phenyl-[1,1'-biphenyl]-3-yl}-1,3,5-triazine
null
null
null
InChI=1S/C25H24ClN7O2/c1-35-23-12-11-21(15-28-23)30-24(29-17-27)32-13-14-33(22(16-32)18-5-3-2-4-6-18)25(34)31-20-9-7-19(26)8-10-20/h2-12,15,22H,13-14,16H2,1H3,(H,29,30)(H,31,34)
BMZMLBYDXKHEPL-UHFFFAOYSA-N
COC1=NC=C(C=C1)N=C(NC#N)N2CCN(C(C2)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)Cl
C25H24ClN7O2
COC1=NC=C(C=C1)N=C(NC#N)N2CCN(C(C2)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)Cl
N-(4-chlorophenyl)-4-[N-cyano-N'-(6-methoxy-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
N-(4-chlorophenyl)-4-[N-cyano-N'-(6-methoxypyridin-3-yl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
null
{"us":1}
null
InChI=1S/C17H14FN5O2S/c18-11-5-10(3-4-13(11)24)23-7-12(20-21-23)16(25)15-17(9-1-2-9)26-14-6-19-8-22(14)15/h3-9,16,24-25H,1-2H2
BMZNGSRALNHDBG-UHFFFAOYSA-N
C1CC1C2=C(N3C=NC=C3S2)C(C4=CN(N=N4)C5=CC(=C(C=C5)O)F)O
C17H14FN5O2S
C1CC1C2=C(N3C=NC=C3S2)C(C4=CN(N=N4)C5=CC(=C(C=C5)O)F)O
4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-2-fluorophenol
4-[4-({2-cyclopropylimidazo[4,3-b][1,3]thiazol-3-yl}(hydroxy)methyl)-1H-1,2,3-triazol-1-yl]-2-fluorophenol
null
null
null
InChI=1S/C20H20F5N5O2S/c1-12(20(23,24)25)29-33-8-7-19(31)30-10-13(11-30)32-18-6-5-17(27-28-18)26-9-14-15(21)3-2-4-16(14)22/h2-6,13H,7-11H2,1H3,(H,26,27)
BMZRKYYRNZVVOH-UHFFFAOYSA-N
CC(=NSCCC(=O)N1CC(C1)OC1=CC=C(NCC2=C(F)C=CC=C2F)N=N1)C(F)(F)F
C20H20F5N5O2S
null
null
1-{3-[(6-{[(2,6-difluorophenyl)methyl]amino}pyridazin-3-yl)oxy]azetidin-1-yl}-3-{[(1,1,1-trifluoropropan-2-ylidene)amino]sulfanyl}propan-1-one
null
null
null
InChI=1S/C24H27ClF3NS2/c1-4-16(2)6-5-7-17(3)31-24(29-18-8-10-20(25)22(27)14-18)12-13-30-19-9-11-21(26)23(28)15-19/h8-17H,4-7H2,1-3H3/b13-12+,29-24?
BMZRUHXJCJYWBI-WTXJHRCKSA-N
CCC(C)CCCC(C)SC(\C=C\SC1=CC(F)=C(F)C=C1)=NC1=CC(F)=C(Cl)C=C1
C24H27ClF3NS2
null
null
(2E)-N-(4-chloro-3-fluorophenyl)-3-[(3,4-difluorophenyl)sulfanyl]-1-[(6-methyloctan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/2C8H20N.2C2H4O2.4CH3.2Cl.2Pt/c2*1-5-9(6-2,7-3)8-4;2*1-2(3)4;;;;;;;;/h2*5-8H2,1-4H3;2*1H3,(H,3,4);4*1H3;;;;/q2*+1;;;6*-1;2*+3/p-2
BMZULUZHTYGKEU-UHFFFAOYSA-L
CC[N+](CC)(CC)CC.CC1=[O][Pt+3]2([CH3-])([CH3-])([Cl-])[O-]C(C)=[O][Pt+3]2([CH3-])([CH3-])([Cl-])[O-]1 |c:17,t:9,(1.24,2.67,;2.58,1.9,;3.91,2.67,;5.24,3.44,;6.58,2.67,;4.68,1.33,;3.91,,;3.14,4,;3.91,5.33,;,9.18,;1.54,9.18,;2.45,7.94,;3.91,8.41,;3,7.17,;3.91,6.87,;4.81,7.17,;5.37,7.94,;6.28,9.18,;7.82,9.18,;5.37,10.43,;3...
C24H58Cl2N2O4Pt2
null
null
null
null
null
null
InChI=1S/C15H22O6/c1-6-19-13(18)12-11(10-7-20-14(4,5)21-10)15(12,8(2)16)9(3)17/h10-12H,6-7H2,1-5H3/t10-,11-,12-/m0/s1
BMZWPVGUJPCRDP-SRVKXCTJSA-N
CCOC(=O)[C@@H]1[C@@H](C1(C(=O)C)C(=O)C)[C@@H]2COC(O2)(C)C
C15H22O6
CCOC(=O)C1C(C1(C(=O)C)C(=O)C)C2COC(O2)(C)C
trans-ethyl (1R,3S)-2,2-diacetyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
ethyl (1R,3S)-2,2-diacetyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
{"alternativeParents":["CHEMONTID:0004472","CHEMONTID:0002524","CHEMONTID:0001316","CHEMONTID:0000118","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0001115","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C26H26N10O/c1-16-21-10-12-35(19-8-6-18(7-9-19)34-13-11-29-22(34)15-28-2)25(37)23(21)36(33-16)20-5-3-4-17(14-20)24-30-26(27)32-31-24/h3-9,11,13-14,28H,10,12,15H2,1-2H3,(H3,27,30,31,32)
BMZYAUMLKQZEAL-UHFFFAOYSA-N
CNCC1=NC=CN1C1=CC=C(C=C1)N1CCC2=C(N(N=C2C)C2=CC(=CC=C2)C2=NN=C(N)N2)C1=O
C26H26N10O
null
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-3-methyl-6-(4-{2-[(methylamino)methyl]-1H-imidazol-1-yl}phenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
null
null
null
InChI=1S/C15H20FN3O2/c16-13-11-12(19(20)21)1-2-14(13)18-9-5-15(6-10-18)3-7-17-8-4-15/h1-2,11,17H,3-10H2
BNAAUHLKKWPSOR-UHFFFAOYSA-N
C1CNCCC12CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])F
C15H20FN3O2
C1CNCCC12CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])F
3-(2-fluoro-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane
3-(2-fluoro-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane
null
null
null
InChI=1S/C16H15F3OSe/c1-20-15(11-21-16(17,18)19)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3
BNABFFFTDYHHRF-UHFFFAOYSA-N
COC(C[Se]C(F)(F)F)C1=CC=C(C=C1)C1=CC=CC=C1
C16H15F3OSe
COC(C[Se]C(F)(F)F)C1=CC=C(C=C1)C1=CC=CC=C1
null
4-{1-methoxy-2-[(trifluoromethyl)selanyl]ethyl}-1,1'-biphenyl
null
null
null
InChI=1S/C23H26BrN3O5/c1-14(2)27-13-20(23(30)26-31)19(11-12-21(27)28)22(29)25-16-5-9-18(10-6-16)32-17-7-3-15(24)4-8-17/h3-10,14,19-20,31H,11-13H2,1-2H3,(H,25,29)(H,26,30)/t19-,20-/m0/s1
BNABPTYUMLXVOJ-PMACEKPBSA-N
CC(C)N1C[C@@H]([C@H](CCC1=O)C(=O)NC1=CC=C(OC2=CC=C(Br)C=C2)C=C1)C(=O)NO
C23H26BrN3O5
null
null
(3R,4S)-N4-[4-(4-bromophenoxy)phenyl]-N3-hydroxy-7-oxo-1-(propan-2-yl)azepane-3,4-dicarboxamide
null
null
null