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chemical-structure

Dataset card Data Studio Files
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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/C15H11F3IN7O3S2/c1-2-31(28,29)14-12(21-9-4-20-8(19)5-25(9)14)26-13(27)7-3-10(22-23-11(7)24-26)30-6-15(16,17)18/h3-5H,2,6H2,1H3,(H,23,24)
AKMNPDKRVXPJFB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(I)=CN12)N1NC2=NN=C(SCC(F)(F)F)C=C2C1=O
C15H11F3IN7O3S2
null
null
2-[3-(ethanesulfonyl)-6-iodoimidazo[1,2-a]pyrazin-2-yl]-5-[(2,2,2-trifluoroethyl)sulfanyl]-1H,2H,3H-pyrazolo[3,4-c]pyridazin-3-one
null
null
null
InChI=1S/2C9H6N7O2S.Cu/c2*1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8;/h2*2-4H,1H3;/q2*-1;+2
AKMVDKFBYBELPW-UHFFFAOYSA-N
CN1C=NC(=C1SC1=C2N=C[N]3=C2[N](=C[N-]1)[Cu++]31[N]2=C3C(N=C2)=C([N-]C=[N]13)SC1=C(N=CN1C)[N](=O)=O)[N](=O)=O
C18H12CuN14O4S2
null
null
null
null
null
null
InChI=1S/C25H20F6O3/c1-2-11-9-12(24(26,27)28)7-8-13(11)18-21(32)19-17-10-15(23(34-17)20(19)22(18)33)14-5-3-4-6-16(14)25(29,30)31/h3-9,15,17,19-20,23,33H,2,10H2,1H3
AKMVWKFWLQIGOC-UHFFFAOYSA-N
CCC1=C(C=CC(=C1)C(F)(F)F)C1=C(O)C2C3OC(CC3C3=C(C=CC=C3)C(F)(F)F)C2C1=O
C25H20F6O3
CCC1=C(C=CC(=C1)C(F)(F)F)C1=C(O)C2C3OC(CC3C3=C(C=CC=C3)C(F)(F)F)C2C1=O
null
4-[2-ethyl-4-(trifluoromethyl)phenyl]-5-hydroxy-8-[2-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C19H24O/c1-14(13-20-18-5-3-2-4-6-18)19-10-15-7-16(11-19)9-17(8-15)12-19/h2-6,15-17H,1,7-13H2
AKMWBLVBILBKFM-UHFFFAOYSA-N
C=C(COC1=CC=CC=C1)C12CC3CC(CC(C3)C1)C2
C19H24O
null
null
1-(3-phenoxyprop-1-en-2-yl)adamantane
null
null
null
InChI=1S/C25H20ClF3N4O4/c1-5-15-8-7-9-20(33-24(34)32(4)30-31-33)18(15)13-36-21-12-19(26)16(10-14(21)3)17-11-22(25(27,28)29)37-23(17)35-6-2/h1,7-12H,6,13H2,2-4H3
AKMYUMFWGQCDMQ-UHFFFAOYSA-N
CCOC1=C(C=C(O1)C(F)(F)F)C1=C(Cl)C=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C(C)=C1
C25H20ClF3N4O4
null
null
1-[2-({5-chloro-4-[2-ethoxy-5-(trifluoromethyl)furan-3-yl]-2-methylphenoxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H20N6O3/c1-21-8-10-22(11-9-21)15-4-2-14(3-5-15)17-12-16(27-20-17)13-23-7-6-19-18(23)24(25)26/h2-7,12H,8-11,13H2,1H3
AKNAEECSVXOFFP-UHFFFAOYSA-N
CN1CCN(CC1)C2=CC=C(C=C2)C3=NOC(=C3)CN4C=CN=C4[N+](=O)[O-]
C18H20N6O3
CN1CCN(CC1)C2=CC=C(C=C2)C3=NOC(=C3)CN4C=CN=C4[N+](=O)[O-]
3-[4-(4-methylpiperazin-1-yl)phenyl]-5-[(2-nitroimidazol-1-yl)methyl]-1,2-oxazole
1-methyl-4-(4-{5-[(2-nitro-1H-imidazol-1-yl)methyl]-1,2-oxazol-3-yl}phenyl)piperazine
null
null
null
InChI=1S/C6H25B8N/c1-4-15(5-2,6-3)11-7-8(16-7)10(7,11)12(11)9(11)14(12,17-9)13(8,10,12)18-14/h7-10,12-14H,4-6H2,1-3H3
AKNCAGJULBDVMN-UHFFFAOYSA-N
CC[N](CC)(CC)[B]123[BH]45[H][BH]44[BH]678[H][BH]669[H][BH]16[BH]279[BH]3548
C6H25B8N
null
null
null
null
null
null
InChI=1S/C22H23F3N2O5S/c1-3-27-11-10-14(13-8-9-17(15(23)12-13)32-22(24)25)19(21(27)29)20(28)26-16-6-4-5-7-18(16)33(2,30)31/h4-9,12,14,19,22H,3,10-11H2,1-2H3,(H,26,28)
AKNGUFRYZLIGPK-UHFFFAOYSA-N
CCN1CCC(C(C(=O)NC2=C(C=CC=C2)[S](C)(=O)=O)C1=O)C1=CC(F)=C(OC(F)F)C=C1
C22H23F3N2O5S
null
null
4-[4-(difluoromethoxy)-3-fluorophenyl]-1-ethyl-N-(2-methanesulfonylphenyl)-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C16H15N3O4S/c1-2-23-15(20)14-13(19-10-6-9-17-16(19)18-14)11-24(21,22)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3
AKNKGYIYGARTSA-UHFFFAOYSA-N
CCOC(=O)C1=C(C[S](=O)(=O)C2=CC=CC=C2)N2C=CC=NC2=N1
C16H15N3O4S
null
null
ethyl 3-[(benzenesulfonyl)methyl]imidazo[1,2-a]pyrimidine-2-carboxylate
null
null
null
InChI=1S/C26H34FN3O4/c1-2-18-6-5-7-20(12-18)15-28-16-23(31)22-14-19-9-10-24(21(27)13-19)34-11-4-3-8-25(32)29-17-26(33)30-22/h5-7,9-10,12-13,22-23,28,31H,2-4,8,11,14-17H2,1H3,(H,29,32)(H,30,33)/t22-,23+/m0/s1
AKNLDIIMURZXFJ-VUEPYQETSA-N
[H][C@]1(CC2=CC=C(OCCCCC(=O)NCC(=O)N1)C(F)=C2)[C@H](O)CNCC1=CC(CC)=CC=C1
C26H34FN3O4
null
null
(12S)-12-[(1R)-2-{[(3-ethylphenyl)methyl]amino}-1-hydroxyethyl]-17-fluoro-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
null
null
null
InChI=1S/C43H77N11O16/c1-20(2)16-27(37(63)47-25(12-14-32(59)60)36(62)48-26(43(69)70)10-8-9-15-44)49-38(64)28(17-21(3)4)50-41(67)33(22(5)6)53-42(68)34(23(7)57)54-40(66)30(19-56)52-39(65)29(18-55)51-35(61)24(45)11-13-31(46)58/h20-30,33-34,55-57H,8-19,44-45H2,1-7H3,(H2,46,58)(H,47,63)(H,48,62)(H,49,64)(H,50,67)(H,51,61)(H...
AKNMAFUMILJOKN-IGURAAIRSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C43H77N11O16
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-methylbutanamido]-4-methylpentanamido]-4-methylpentanamido]-4-carboxybutanamido]hexanoic acid
null
null
null
InChI=1S/C11H17NO3S2/c1-4-9-16(3,13)12-17(14,15)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3
AKNMRKGTAWBDIZ-UHFFFAOYSA-N
CCC[S](C)(=O)=N[S](=O)(=O)C1=CC=C(C)C=C1
C11H17NO3S2
null
null
methyl[(4-methylbenzenesulfonyl)imino]propyl-λ⁶-sulfanone
null
null
null
InChI=1S/C20H17BrF3N5O2/c21-15-9-25-19(26-10-15)28-6-7-31-16(11-28)12-29-18(30)5-4-17(27-29)13-2-1-3-14(8-13)20(22,23)24/h1-5,8-10,16H,6-7,11-12H2/t16-/m0/s1
AKNNOZKSPIVYTE-INIZCTEOSA-N
C1CO[C@@H](CN1C2=NC=C(C=N2)Br)CN3C(=O)C=CC(=N3)C4=CC(=CC=C4)C(F)(F)F
C20H17BrF3N5O2
C1COC(CN1C2=NC=C(C=N2)Br)CN3C(=O)C=CC(=N3)C4=CC(=CC=C4)C(F)(F)F
2-[[(2S)-4-(5-bromopyrimidin-2-yl)morpholin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one
2-{[(2S)-4-(5-bromopyrimidin-2-yl)morpholin-2-yl]methyl}-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C19H16F3N3O/c1-11-3-5-14(6-4-11)25-19(26)12(2)9-15(24-25)17(20)13-7-8-23-16(10-13)18(21)22/h3-10,17-18H,1-2H3
AKNUOENQSBMGKL-UHFFFAOYSA-N
CC1=CC=C(C=C1)N1N=C(C=C(C)C1=O)C(F)C1=CC=NC(=C1)C(F)F
C19H16F3N3O
null
null
6-{[2-(difluoromethyl)pyridin-4-yl](fluoro)methyl}-4-methyl-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C22H29N5O4/c1-14-16(15-5-9-25(10-6-15)21(30)31-22(2,3)4)7-11-26-18(13-23-19(14)26)27-12-8-17(28)24-20(27)29/h7,11,13,15H,5-6,8-10,12H2,1-4H3,(H,24,28,29)
AKNVZGJJKWUSBY-UHFFFAOYSA-N
CC1=C(C=CN2C1=NC=C2N3CCC(=O)NC3=O)C4CCN(CC4)C(=O)OC(C)(C)C
C22H29N5O4
CC1=C(C=CN2C1=NC=C2N3CCC(=O)NC3=O)C4CCN(CC4)C(=O)OC(C)(C)C
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-8-methylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-8-methylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
null
null
null
InChI=1S/C21H16Cl2F3N3O2/c22-20(23,29(16-4-2-1-3-5-16)17(30)12-13-6-7-13)15-10-8-14(9-11-15)18-27-19(31-28-18)21(24,25)26/h1-5,8-11,13H,6-7,12H2
AKNWLPYRAYDEMC-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC=C(C=C1)C(Cl)(Cl)N(C(=O)CC1CC1)C1=CC=CC=C1
C21H16Cl2F3N3O2
null
null
2-cyclopropyl-N-[dichloro({4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl})methyl]-N-phenylacetamide
null
null
null
InChI=1S/C22H19F4N3O2/c1-12-16(23)8-9-17(27-12)19-28-18(15-10-21(2,3)11-30-20(15)29-19)13-4-6-14(7-5-13)31-22(24,25)26/h4-9H,10-11H2,1-3H3
AKNYDUXTUCYCMU-UHFFFAOYSA-N
CC1=NC(=CC=C1F)C1=NC(=C2CC(C)(C)COC2=N1)C1=CC=C(OC(F)(F)F)C=C1
C22H19F4N3O2
null
null
6-{6,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]-5H,6H,7H-pyrano[2,3-d]pyrimidin-2-yl}-3-fluoro-2-methylpyridine
null
null
null
InChI=1S/C11H19N.C6H3N3O7/c1-2-7-12-8-9-4-3-5-10(9)11(12)6-1;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h9-11H,1-8H2;1-2,10H/t9-,10-,11+;/m1./s1
AKOAEANVYZJYAY-NQHCQCOHSA-N
[H][C@]12CCC[C@@]1([H])[C@]1([H])CCCCN1C2.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O
C17H22N4O7
null
null
(3aS,9aS,9bR)-decahydro-1H-cyclopenta[a]indolizine; 2,4,6-trinitrophenol
null
null
null
InChI=1S/C10H6ClNO4.Ba/c11-8-5(4-12)2-1-3-6(8)7(9(13)14)10(15)16;/h1-3,7H,(H,13,14)(H,15,16);
AKOBDEGDWVPQNW-UHFFFAOYSA-N
[Ba].OC(=O)C(C(O)=O)C1=C(Cl)C(=CC=C1)C#N
C10H6BaClNO4
null
null
2-(2-chloro-3-cyanophenyl)propanedioic acid barium
null
null
null
InChI=1S/C15H12S2.ClHO4/c1-3-7-12(8-4-1)14-11-16-17-15(14)13-9-5-2-6-10-13;2-1(3,4)5/h1-10H,11H2;(H,2,3,4,5)
AKOIMZHUGPCQAY-UHFFFAOYSA-N
O[Cl](=O)(=O)=O.C1SSC(=C1C1=CC=CC=C1)C1=CC=CC=C1
C15H13ClO4S2
null
null
4,5-diphenyl-3H-1,2-dithiole; perchloric acid
null
null
null
InChI=1S/C32H34O8/c1-13-9-15-17(11-19(33)27(37)23(15)29(39)31(3,4)5)25(35)21(13)22-14(2)10-16-18(26(22)36)12-20(34)28(38)24(16)30(40)32(6,7)8/h9-12,33-38H,1-8H3
AKOJNTIVCBDPOE-UHFFFAOYSA-N
CC1=CC2=C(C=C(O)C(O)=C2C(=O)C(C)(C)C)C(O)=C1C1=C(O)C2=C(C=C1C)C(C(=O)C(C)(C)C)=C(O)C(O)=C2
C32H34O8
CC1=C(C(=C2C=C(C(=C(C2=C1)C(=O)C(C)(C)C)O)O)O)C3=C(C=C4C(=C3O)C=C(C(=C4C(=O)C(C)(C)C)O)O)C
1-[6-[5-(2,2-dimethylpropanoyl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2,2-dimethylpropan-1-one
1-[5'-(2,2-dimethylpropanoyl)-1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-[2,2'-binaphthalen]-5-yl]-2,2-dimethylpropan-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003671","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0003889","CHEMONTID:0002286","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["1-naphthol","2-naphthol","Aryl alkyl ketone","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubs...
{"jp":2,"cn":2,"ep":2,"ea":1,"ca":1,"us":3}
null
InChI=1S/C123H195N33O37/c1-56(2)40-76(106(175)134-64(17)100(169)140-79(43-59(7)8)115(184)155-99(66(19)157)121(190)138-74(33-36-91(127)161)104(173)146-83(48-92(128)162)112(181)145-82(47-69-53-130-55-133-69)111(180)144-81(46-68-52-129-54-132-68)110(179)139-75(123(192)193)24-20-21-37-124)148-118(187)96(61(11)12)152-101(17...
AKOKUHURQRYDFM-ISGKMIBCSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(C)C)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@...
C123H195N33O37
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-{[(2S)-1-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-3-carboxy-2-[(2S)-2-[(2S)-3-carboxy-2-[(2S)-3-methyl-2-[(2S)-4-methyl-2-[(2S)-4-methyl-2-{[(2S)-pyrrolidin-2-yl]formami...
null
null
null
InChI=1S/2C24H51N.C18H33O18P/c2*1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-4-14(34-17-11(25)9(23)7(21)5(2-19)32-17)10(24)12(26)16(31-4)35-15-8(22)6(3-20)33-18(13(15)27)36-37(28,29)30/h2*4-24H2,1-3H3;4-27H,2-3H2,1H3,(H2,28,29,30)/t;;4-,5+,6+,7+,8-,9-,10-,11-,12+,13+,14-,15-,16-,17-,18+/m..0/s1
AKOLNQQNKWNTSE-AADQPLRASA-N
C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[P](O)(O)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCCCCCN(CCCCCCCC)CCCCCCCC
C66H135N2O18P
CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCCCCCN(CCCCCCCC)CCCCCCCC.CC1OC(OC2C(O)C(CO)OC(OP(O)(O)=O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
null
bis(trioctylamine); {[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
null
null
null
InChI=1S/C18H12F4N4O2S/c1-29-17-14(23-12-5-2-8(16(19)20)7-26(12)17)13-15(27)10-4-3-9(28-18(21)22)6-11(10)24-25-13/h2-7,16,18H,1H3,(H,24,27)
AKOPOZCNOCUPCI-UHFFFAOYSA-N
CSC1=C(N=C2C=CC(=CN12)C(F)F)C1=NNC2=CC(OC(F)F)=CC=C2C1=O
C18H12F4N4O2S
null
null
7-(difluoromethoxy)-3-[6-(difluoromethyl)-3-(methylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-1,4-dihydrocinnolin-4-one
null
null
null
InChI=1S/C17H13F3N2OS2/c1-21-12-6-4-3-5-11(12)10(9-14(21)17(18,19)20)7-8-13-15(23)22(2)16(24)25-13/h3-9H,1-2H3
AKOQYGCECMPXIV-UHFFFAOYSA-N
CN1C(=S)SC(=CC=C2C=C(N(C)C3=CC=CC=C23)C(F)(F)F)C1=O
C17H13F3N2OS2
null
null
3-methyl-5-{2-[1-methyl-2-(trifluoromethyl)-1,4-dihydroquinolin-4-ylidene]ethylidene}-2-sulfanylidene-1,3-thiazolidin-4-one
null
null
null
InChI=1S/C11H8Cl2N6/c1-18-16-11(15-17-18)9-6-14-19(10(9)13)8-4-2-7(12)3-5-8/h2-6H,1H3
AKORPPSFSUWDPS-UHFFFAOYSA-N
CN1N=C(N=N1)C2=C(N(N=C2)C3=CC=C(C=C3)Cl)Cl
C11H8Cl2N6
CN1N=C(N=N1)C2=C(N(N=C2)C3=CC=C(C=C3)Cl)Cl
5-[5-chloro-1-(4-chlorophenyl)pyrazol-4-yl]-2-methyltetrazole
5-[5-chloro-1-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methyl-2H-1,2,3,4-tetrazole
{"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
{"wo":1}
null
InChI=1S/C28H43NO2/c1-3-24-23(15-11-6-5-8-12-20-13-9-7-10-14-20)28(31-25(30)4-2)26(21-16-17-21)27(29-24)22-18-19-22/h20-22H,3-19H2,1-2H3
AKOYIYHPHNRNRT-UHFFFAOYSA-N
CCC(=O)OC1=C(CCCCCCC2CCCCC2)C(CC)=NC(C2CC2)=C1C1CC1
C28H43NO2
null
null
3-(6-cyclohexylhexyl)-5,6-dicyclopropyl-2-ethylpyridin-4-yl propanoate
null
null
null
InChI=1S/C15H15NO/c1-13(14-7-3-2-4-8-14)17-12-10-15-9-5-6-11-16-15/h2-9,11H,1,10,12H2
AKPCLNPYTRCHJA-UHFFFAOYSA-N
C=C(OCCC1=CC=CC=N1)C1=CC=CC=C1
C15H15NO
null
null
2-{2-[(1-phenylethenyl)oxy]ethyl}pyridine
null
null
null
InChI=1S/C19H17F2N3O4S/c1-28-16-6-3-10(7-14(16)21)12-9-22-19(29-2)17(12)18(25)23-15-8-11(24(26)27)4-5-13(15)20/h3-8,12,17H,9H2,1-2H3,(H,23,25)
AKPDFOBMJOVOSP-UHFFFAOYSA-N
COC1=C(F)C=C(C=C1)C1CN=C(SC)C1C(=O)NC1=CC(=CC=C1F)[N](=O)=O
C19H17F2N3O4S
null
null
3-(3-fluoro-4-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)-5-(methylsulfanyl)-3,4-dihydro-2H-pyrrole-4-carboxamide
null
null
null
InChI=1S/2C18H15P.C10H19.C5H5N.CO.Cl.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-7-9-10-8-6-4-2;1-2-4-6-5-3-1;1-2;;/h2*1-15H;1,3H,4-10H2,2H3;1-5H;;;/q;;-1;;;-1;+2
AKPOMKDNKOANKD-UHFFFAOYSA-N
CCCCCCCCC=[CH-][Ru++]([Cl-])(C#[O])([N]1=CC=CC=C1)([P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C52H54ClNOP2Ru
null
null
null
null
null
null
InChI=1S/C57H34N4/c1-2-16-37(17-3-1)60-48-27-8-6-19-41(48)52-39(20-12-29-50(52)60)36-33-35-15-4-5-18-38(35)43(34-36)40-21-10-24-45-53(40)55-46(26-13-31-59-55)57(45)44-23-7-9-28-49(44)61-51-30-14-32-58-54(51)42-22-11-25-47(57)56(42)61/h1-34H
AKPQXMSJUQAQAB-UHFFFAOYSA-N
C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C(C=CC=C12)C1=CC2=C(C=CC=C2)C(=C1)C1=C2C(=CC=C1)C1(C3=CC=CN=C23)C2=CC=CC3=C2N(C2=CC=CN=C32)C2=CC=CC=C12
C57H34N4
null
null
9-[3-(9-phenyl-9H-carbazol-4-yl)naphthalen-1-yl]-1',6'-diazaspiro[indeno[1,2-b]pyridine-5,13'-pentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosane]-2',4',6',8'(20'),9',11',14',16',18'-nonaene
null
null
null
InChI=1S/C22H17NO/c24-22(16-13-18-7-3-1-4-8-18)23-21-14-11-20(12-15-21)17-19-9-5-2-6-10-19/h1-12,14-15H,17H2,(H,23,24)
AKQABLGFGBGXRX-UHFFFAOYSA-N
O=C(NC1=CC=C(CC2=CC=CC=C2)C=C1)C#CC1=CC=CC=C1
C22H17NO
null
null
N-(4-benzylphenyl)-3-phenylprop-2-ynamide
null
null
null
InChI=1S/C26H28ClF2N3/c1-18-14-21(18)11-9-19-10-12-23(24(27)15-19)25(26(28,29)22-8-5-13-30-16-22)31-32(2)17-20-6-3-4-7-20/h5,8,10,12-13,15-16,18,20-21H,3-4,6-7,14,17H2,1-2H3
AKQDMHPBDDFLJN-UHFFFAOYSA-N
CC1CC1C#CC1=CC(Cl)=C(C=C1)C(=NN(C)CC1CCCC1)C(F)(F)C1=CN=CC=C1
C26H28ClF2N3
CC1CC1C#CC1=CC(Cl)=C(C=C1)C(=NN(C)CC1CCCC1)C(F)(F)C1=CN=CC=C1
null
3-(2-{2-chloro-4-[2-(2-methylcyclopropyl)ethynyl]phenyl}-2-[2-(cyclopentylmethyl)-2-methylhydrazin-1-ylidene]-1,1-difluoroethyl)pyridine
null
null
null
InChI=1S/C17H12BrNO5/c1-23-16(21)11-7-13-10(15(20)14(11)17(22)24-2)6-8-5-9(18)3-4-12(8)19-13/h3-7,20H,1-2H3
AKQDXLCFOBJDLY-UHFFFAOYSA-N
COC(=O)C1=CC2=C(C=C3C=C(Br)C=CC3=N2)C(O)=C1C(=O)OC
C17H12BrNO5
null
null
2,3-dimethyl 7-bromo-1-hydroxyacridine-2,3-dicarboxylate
null
null
null
InChI=1S/C19H15ClF3N5O.ClH/c1-11-7-12(5-6-24-11)9-25-17(29)15-10-26-18(28-16(15)19(21,22)23)27-14-4-2-3-13(20)8-14;/h2-8,10H,9H2,1H3,(H,25,29)(H,26,27,28);1H
AKQFMLMCNWUISU-UHFFFAOYSA-N
CC1=NC=CC(=C1)CNC(=O)C2=CN=C(N=C2C(F)(F)F)NC3=CC(=CC=C3)Cl.Cl
C19H16Cl2F3N5O
CC1=NC=CC(=C1)CNC(=O)C2=CN=C(N=C2C(F)(F)F)NC3=CC(=CC=C3)Cl.Cl
2-(3-chloroanilino)-N-[(2-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide;hydrochloride
2-[(3-chlorophenyl)amino]-N-[(2-methylpyridin-4-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide hydrochloride
{"intermediateNodes":["CHEMONTID:0001319"],"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0001262","CHEMONTID:0004152","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003921","CHEMONTID:0003940","CHEMONTID:0001516","CHEMONTID:0001...
{"jp":1,"wo":2,"ep":3,"us":2}
null
InChI=1S/C20H24N8O4S/c1-5-33-18(16-21-19(30-4)32-24-16)23-22-17(13-9-10-13)31-11-14-12(2)7-6-8-15(14)28-20(29)27(3)25-26-28/h6-8,13H,5,9-11H2,1-4H3
AKQFUCYRSVUUNI-UHFFFAOYSA-N
CCSC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1CC1)C1=NOC(OC)=N1
C20H24N8O4S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[(ethylsulfanyl)(5-methoxy-1,2,4-oxadiazol-3-yl)methylidene]cyclopropanecarbohydrazonate
null
null
null
InChI=1S/C23H22F4N6O3S/c1-28-13-16-17(24)4-3-5-18(16)33-19(12-20(31-33)23(25,26)27)21(34)30-14-6-8-15(9-7-14)32-11-10-29-22(32)37(2,35)36/h3-11,19,28H,12-13H2,1-2H3,(H,30,34)
AKQGELWKXCAOKG-UHFFFAOYSA-N
CNCC1=C(C=CC=C1F)N1N=C(CC1C(=O)NC1=CC=C(C=C1)N1C=CN=C1[S](C)(=O)=O)C(F)(F)F
C23H22F4N6O3S
CNCC1=C(C=CC=C1F)N1N=C(CC1C(=O)NC1=CC=C(C=C1)N1C=CN=C1S(C)(=O)=O)C(F)(F)F
null
1-{3-fluoro-2-[(methylamino)methyl]phenyl}-N-[4-(2-methanesulfonyl-1H-imidazol-1-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C39H39F13O5/c1-3-4-5-8-11-24(2)57-33(53)27-14-12-25(13-15-27)29-20-21-30(32(41)31(29)40)26-16-18-28(19-17-26)55-22-9-6-7-10-23-56-34(54)35(42,43)36(44,45)37(46,47)38(48,49)39(50,51)52/h12-21,24H,3-11,22-23H2,1-2H3/t24-/m0/s1
AKQJGDMUWLLWSC-DEOSSOPVSA-N
CCCCCC[C@H](C)OC(=O)C1=CC=C(C=C1)C2=C(C(=C(C=C2)C3=CC=C(C=C3)OCCCCCCOC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)F
C39H39F13O5
CCCCCCC(C)OC(=O)C1=CC=C(C=C1)C2=C(C(=C(C=C2)C3=CC=C(C=C3)OCCCCCCOC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)F
[(2S)-octan-2-yl] 4-[2,3-difluoro-4-[4-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyloxy)hexoxy]phenyl]phenyl]benzoate
(2S)-octan-2-yl 4-[2,3-difluoro-4'-({6-[(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)oxy]hexyl}oxy)-[1,1'-biphenyl]-4-yl]benzoate
{"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0003962","CHEMONTID:0001350","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0000324","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003001","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0001831","CHEMONTID:000394...
null
null
InChI=1S/C20H23ClN6O6S2/c1-20(2,3)35-15(30)16(32-14(29)12-6-7-13(28)25-12)33-19(31)27(5)18(24-10-22)26(4)9-11-8-23-17(21)34-11/h6,8,16H,7,9H2,1-5H3,(H,25,28)/b24-18+
AKQSZZWXVXXLBQ-HKOYGPOVSA-N
CN(CC1=CN=C(Cl)S1)C(=N/C#N)\N(C)C(=O)OC(OC(=O)C1=CCC(=O)N1)C(=O)SC(C)(C)C
C20H23ClN6O6S2
null
null
2-(tert-butylsulfanyl)-1-({[(E)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylcarbamimidoyl](methyl)carbamoyl}oxy)-2-oxoethyl 5-oxo-4,5-dihydro-1H-pyrrole-2-carboxylate
null
null
null
InChI=1S/C23H22F2N6OS3/c1-13-7-5-9-18(31-23(32)30(3)28-29-31)17(13)12-34-14(2)26-27-22(33-4)15-8-6-10-19-16(15)11-20(35-19)21(24)25/h5-11,21H,12H2,1-4H3
AKQZMWYXJFWWPI-UHFFFAOYSA-N
CSC(=NN=C(C)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1=C2C=C(SC2=CC=C1)C(F)F
C23H22F2N6OS3
null
null
1-[2-({[1-(2-{[2-(difluoromethyl)-1-benzothiophen-4-yl](methylsulfanyl)methylidene}hydrazin-1-ylidene)ethyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H24F2N4S/c1-20(2,3)11-5-8-17-14-25-19(28-17)18(26-27(4)16-9-10-16)21(22,23)15-7-6-12-24-13-15/h6-7,12-14,16H,9-11H2,1-4H3
AKRFBTZRAMASDU-UHFFFAOYSA-N
CN(N=C(C1=NC=C(S1)C#CCC(C)(C)C)C(F)(F)C1=CN=CC=C1)C1CC1
C21H24F2N4S
null
null
3-[2-(2-cyclopropyl-2-methylhydrazin-1-ylidene)-2-[5-(4,4-dimethylpent-1-yn-1-yl)-1,3-thiazol-2-yl]-1,1-difluoroethyl]pyridine
null
null
null
InChI=1S/C42H27FN4/c43-36-12-6-7-13-39(36)46(32-10-2-1-3-11-32)37-22-17-29-16-21-35-38(23-18-30-15-20-34(37)41(29)42(30)35)47(40-27-44-24-25-45-40)33-19-14-28-8-4-5-9-31(28)26-33/h1-27H
AKRIDEURVLCNDC-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C2=C3C=CC4=C5C3=C(C=CC5=C(C=C4)N(C6=CC7=CC=CC=C7C=C6)C8=NC=CN=C8)C=C2)C9=CC=CC=C9F
C42H27FN4
C1=CC=C(C=C1)N(C2=C3C=CC4=C5C3=C(C=CC5=C(C=C4)N(C6=CC7=CC=CC=C7C=C6)C8=NC=CN=C8)C=C2)C9=CC=CC=C9F
6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-pyrazin-2-ylpyrene-1,6-diamine
N1-(2-fluorophenyl)-N6-(naphthalen-2-yl)-N1-phenyl-N6-(pyrazin-2-yl)pyrene-1,6-diamine
null
null
null
InChI=1S/C22H21F3N6O3/c1-30-21(32)31(29-28-30)17-4-2-3-14(12-5-6-12)16(17)11-34-18-10-9-15(19(27-33)13-7-8-13)20(26-18)22(23,24)25/h2-4,9-10,12-13,33H,5-8,11H2,1H3
AKRJGEQQTVLFJJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C(=NO)C3CC3)C(=N2)C(F)(F)F)C(=CC=C1)C1CC1
C22H21F3N6O3
null
null
1-{3-cyclopropyl-2-[({5-[cyclopropyl(hydroxyimino)methyl]-6-(trifluoromethyl)pyridin-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C6H10Cl2S/c1-6(2,3)9-4-5(7)8/h4H,1-3H3
AKRJPLAAKAZRBO-UHFFFAOYSA-N
CC(C)(C)SC=C(Cl)Cl
C6H10Cl2S
CC(C)(C)SC=C(Cl)Cl
2-(2,2-dichloroethenylsulfanyl)-2-methylpropane
2-[(2,2-dichloroethenyl)sulfanyl]-2-methylpropane
{"alternativeParents":["CHEMONTID:0002863","CHEMONTID:0003260","CHEMONTID:0003905","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002352","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002352","substituents":["Thioenole...
null
null
InChI=1S/C86H141N31O31/c1-38(2)64(82(146)106-47(14-8-10-24-87)70(134)99-34-63(129)130)115-81(145)58(36-119)114-69(133)41(5)102-72(136)49(16-12-26-97-85(92)93)104-75(139)52(28-44-18-20-46(122)21-19-44)109-74(138)51(22-23-61(125)126)107-83(147)65(42(6)120)117-84(148)66(43(7)121)116-79(143)53(29-45-33-96-37-100-45)110-78(...
AKRNSWQMUDIHFI-WVHIZJBASA-N
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)[C...
C86H141N31O31
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[(carboxymethyl)carbamoyl]pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino...
null
null
null
InChI=1S/C16H10ClNOS/c17-13-8-6-12(7-9-13)16-18-15(19)14(20-16)10-11-4-2-1-3-5-11/h1-10H
AKRSDSNDOQWDEB-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1=NC(=O)C(S1)=CC1=CC=CC=C1
C16H10ClNOS
null
null
2-(4-chlorophenyl)-5-(phenylmethylidene)-4,5-dihydro-1,3-thiazol-4-one
null
null
null
InChI=1S/C17H15ClN4O4S/c1-3-4-20-13-8-12(11(18)7-14(13)26-10(2)15(20)23)19-16-21-5-6-25-9-22(21)17(24)27-16/h1,7-8,10H,4-6,9H2,2H3
AKRSGNSQXJCWQE-UHFFFAOYSA-N
CC1OC2=CC(Cl)=C(C=C2N(CC#C)C1=O)N=C1SC(=O)N2COCCN12
C17H15ClN4O4S
null
null
7-chloro-2-methyl-6-({3-oxo-tetrahydro-1H-[1,3,4]thiadiazolo[3,4-c][1,3,4]oxadiazin-1-ylidene}amino)-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
null
null
null
InChI=1S/C20H19F4N7O3S/c21-17(22)11-8-12(18(23)24)31(28-11)9-15(35)30-6-4-29(5-7-30)14-10-34-20(26-14)27-19(33)16-13(32)2-1-3-25-16/h1-3,8,10,17-18,32H,4-7,9H2,(H,26,27,33)
AKRVQKKVOIKVOX-UHFFFAOYSA-N
OC1=C(N=CC=C1)C(=O)NC1=NC(=CO1)N1CCN(CC1)C(=S)CN1N=C(C=C1C(F)F)C(F)F
C20H19F4N7O3S
null
null
N-[4-(4-{2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]ethanethioyl}piperazin-1-yl)-1,3-oxazol-2-yl]-3-hydroxypyridine-2-carboxamide
null
null
null
InChI=1S/C35H40O6S/c1-33-22-21-31(41-42(3,37)38)34(2,30(33)20-19-28-29(33)23-39-32(28)36)24-40-35(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3
AKRXWFATDRCKSD-UHFFFAOYSA-N
CC1(COC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(CCC2(C)C3COC(=O)C3CCC12)O[S](C)(=O)=O
C35H40O6S
CC1(COC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(CCC2(C)C3COC(=O)C3CCC12)OS(C)(=O)=O
null
6,9a-dimethyl-3-oxo-6-[(triphenylmethoxy)methyl]-dodecahydronaphtho[1,2-c]furan-7-yl methanesulfonate
null
null
null
InChI=1S/C30H27F2N7O4S/c1-37(15-22-8-4-2-5-9-22)27(40)28(42-29(41)44-24-10-6-3-7-11-24)43-30(16-38-20-33-18-35-38,17-39-21-34-19-36-39)25-13-12-23(31)14-26(25)32/h2-14,18-21,28H,15-17H2,1H3
AKSBTWSULIPOQP-UHFFFAOYSA-N
CN(CC1=CC=CC=C1)C(=O)C(OC(=O)SC1=CC=CC=C1)OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
C30H27F2N7O4S
null
null
[benzyl(methyl)carbamoyl]({[2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-yl]oxy})methyl (phenylsulfanyl)formate
null
null
null
InChI=1S/C19H19F3N8OS2/c1-10-5-4-6-14(30-18(31)29(3)27-28-30)13(10)9-32-17(12-7-8-12)25-24-15(19(20,21)22)16-23-11(2)33-26-16/h4-6,12H,7-9H2,1-3H3
AKSGKQMEVAYEQD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(=NN=C(C2=NSC(C)=N2)C(F)(F)F)C2CC2)C(C)=CC=C1
C19H19F3N8OS2
null
null
1-[2-({[cyclopropyl({2-[2,2,2-trifluoro-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethylidene]hydrazin-1-ylidene})methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H24O3S/c1-4-14(3)21-10-8-13(2)7-9-18-15-5-6-16-17(11-15)20-12-19-16/h5-7,11,14H,4,8-10,12H2,1-3H3
AKSGNGBVRUXCCZ-UHFFFAOYSA-N
CCC(C)SCCC(C)=CCOC1=CC=C2OCOC2=C1
C17H24O3S
null
null
5-{[5-(butan-2-ylsulfanyl)-3-methylpent-2-en-1-yl]oxy}-2H-1,3-benzodioxole
null
null
null
InChI=1S/C28H30N6O5/c1-3-38-23-16-19(6-8-21(23)25-29-26-24(27(35)30-25)31-33-32-26)18-7-9-22(20(15-18)14-17(2)28(36)37)39-13-12-34-10-4-5-11-34/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,36,37)(H2,29,30,31,32,33,35)/b17-14+
AKSHMOXCQNZRDH-SAPNQHFASA-N
CCOC1=C(C=CC(=C1)C2=CC(=C(C=C2)OCCN3CCCC3)/C=C(\C)/C(=O)O)C4=NC5=NNN=C5C(=O)N4
C28H30N6O5
CCOC1=C(C=CC(=C1)C2=CC(=C(C=C2)OCCN3CCCC3)C=C(C)C(=O)O)C4=NC5=NNN=C5C(=O)N4
(E)-3-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylprop-2-enoic acid
(2E)-3-(3'-ethoxy-4'-{7-oxo-1H,4H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl}-4-[2-(pyrrolidin-1-yl)ethoxy]-[1,1'-biphenyl]-3-yl)-2-methylprop-2-enoic acid
null
null
null
InChI=1S/C20H22N12O4S/c1-30(2)9-15(33)31(3)12-7-23-19(24-8-12)28-18(34)17-27-20(37(22,35)36)29-32(17)11-4-5-13-14(6-11)25-10-26-16(13)21/h4-8,10H,9H2,1-3H3,(H2,21,25,26)(H2,22,35,36)(H,23,24,28,34)
AKSLCWLNZKTAAQ-UHFFFAOYSA-N
CN(C)CC(=O)N(C)C1=CN=C(NC(=O)C2=NC(=NN2C2=CC3=C(C=C2)C(N)=NC=N3)[S](N)(=O)=O)N=C1
C20H22N12O4S
null
null
1-(4-aminoquinazolin-7-yl)-N-{5-[2-(dimethylamino)-N-methylacetamido]pyrimidin-2-yl}-3-sulfamoyl-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C23H23BrN6O2/c1-3-32-21-10-16(12-28-20(21)11-25)14-29-6-4-17-18(22(29)31)8-15(9-19(17)24)13-30-7-5-27-23(30)26-2/h5,7-10,12H,3-4,6,13-14H2,1-2H3,(H,26,27)
AKSLFZRYYVEJNJ-UHFFFAOYSA-N
CCOC1=C(N=CC(=C1)CN2CCC3=C(C2=O)C=C(C=C3Br)CN4C=CN=C4NC)C#N
C23H23BrN6O2
CCOC1=C(N=CC(=C1)CN2CCC3=C(C2=O)C=C(C=C3Br)CN4C=CN=C4NC)C#N
5-[[5-bromo-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-3-ethoxypyridine-2-carbonitrile
5-[(5-bromo-7-{[2-(methylamino)-1H-imidazol-1-yl]methyl}-1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-3-ethoxypyridine-2-carbonitrile
null
null
null
InChI=1S/C29H28N4O5/c34-27(22-12-4-1-5-13-22)32-33-25(18-10-20-37-28(35)23-14-6-2-7-15-23)30-31-26(33)19-11-21-38-29(36)24-16-8-3-9-17-24/h1-9,12-17H,10-11,18-21H2,(H,32,34)
AKSNWRFPJUJNEO-UHFFFAOYSA-N
O=C(NN1C(CCCOC(=O)C2=CC=CC=C2)=NN=C1CCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1
C29H28N4O5
O=C(NN1C(CCCOC(=O)C2=CC=CC=C2)=NN=C1CCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1
null
3-{4-benzamido-5-[3-(benzoyloxy)propyl]-4H-1,2,4-triazol-3-yl}propyl benzoate
null
null
null
InChI=1S/C46H52N10O7S/c1-24(2)38(52-45(59)61-5)42(57)54-15-7-9-34(54)40-47-20-30(50-40)26-12-14-33-28(17-26)18-36-29-13-11-27(19-37(29)64-44(56(33)36)32-22-63-23-49-32)31-21-48-41(51-31)35-10-8-16-55(35)43(58)39(25(3)4)53-46(60)62-6/h11-14,17-25,34-35,38-39,44H,7-10,15-16H2,1-6H3,(H,47,50)(H,48,51)(H,52,59)(H,53,60)/t3...
AKSOXONQEOENKT-WSJGSSILSA-N
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C2N3[C@@H](SC4=CC(=CC=C4C3=CC2=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)C1=COC=N1
C46H52N10O7S
null
null
methyl N-[(2S)-1-[(2S)-2-{5-[(9S)-5-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-9-(1,3-oxazol-4-yl)-8-thia-10-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(17),2,4,6,11,13,15-heptaen-14-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
null
null
null
InChI=1S/C32H27ClN4OS/c33-27-11-7-24(8-12-27)31-20-29(23-9-13-28(14-10-23)36-15-17-38-18-16-36)35-37(31)32-34-30(21-39-32)26-6-5-22-3-1-2-4-25(22)19-26/h1-14,19,21,31H,15-18,20H2
AKSUPXPQVRMVOT-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1CC(=NN1C1=NC(=CS1)C1=CC2=C(C=CC=C2)C=C1)C1=CC=C(C=C1)N1CCOCC1
C32H27ClN4OS
Clc1ccc(C2CC(c3ccc(N4CCOCC4)cc3)=NN2c2nc(-c3ccc4ccccc4c3)cs2)cc1
4-[4-[3-(4-chlorophenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]morpholine
4-{4-[5-(4-chlorophenyl)-1-[4-(naphthalen-2-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenyl}morpholine
null
null
null
InChI=1S/C21H21PS2/c1-2-24-21(18-12-6-3-7-13-18)22(23,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,2H2,1H3
AKSYNLRTFKQSJL-UHFFFAOYSA-N
CCSC(C1=CC=CC=C1)P(=S)(C2=CC=CC=C2)C3=CC=CC=C3
C21H21PS2
CCSC(C1=CC=CC=C1)P(=S)(C2=CC=CC=C2)C3=CC=CC=C3
[ethylsulfanyl(phenyl)methyl]-diphenyl-sulfanylidene-lambda5-phosphane
[(ethylsulfanyl)(phenyl)methyl]diphenyl-λ⁵-phosphanethione
{"alternativeParents":["CHEMONTID:0003260","CHEMONTID:0001438","CHEMONTID:0003862","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Monocyclic benzene moiety","Dialkylthioether","Sulfeny...
null
null
InChI=1S/C65H71B2N2O3S.Pt/c1-60(2,3)40-18-22-45(23-19-40)66-53-34-42(62(7,8)9)20-24-47(53)48-36-49(56(37-54(48)66)73(70,71)72)59-67-52-27-21-41(61(4,5)6)33-51(52)65(16,17)50-26-25-46(58(69-59)57(50)67)38-30-39(32-44(31-38)64(13,14)15)55-35-43(28-29-68-55)63(10,11)12;/h18-29,31-37H,1-17H3,(H,70,71,72);/q-1;+2/p-1
AKTCYYWHXBFHQQ-UHFFFAOYSA-M
CC(C)(C)C1=CC=C(C=C1)B1C2=CC(=CC=C2C2=C1C=C1C(=C2)C2=[N]3C4=C(C=CC5=C4B2C2=CC=C(C=C2C5(C)C)C(C)(C)C)C2=CC(=CC4=[C-]2[Pt++]3([O-][S]1(=O)=O)[N]1=CC=C(C=C41)C(C)(C)C)C(C)(C)C)C(C)(C)C
C65H70B2N2O3PtS
null
null
null
null
null
null
InChI=1S/C20H14Cl2F2N6O2/c1-29-20(31)30(28-27-29)15-7-2-4-11(18(23)24)12(15)10-32-16-8-9-25-19(26-16)17-13(21)5-3-6-14(17)22/h2-9,18H,10H2,1H3
AKTGIXYHGMALJF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=NC=C2)C2=C(Cl)C=CC=C2Cl)C(=CC=C1)C(F)F
C20H14Cl2F2N6O2
null
null
1-[2-({[2-(2,6-dichlorophenyl)pyrimidin-4-yl]oxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H26N2O4/c1-13(2)12-22-17-7-5-6-8-21(17)19(23)18(20(22)24)14-9-15(25-3)11-16(10-14)26-4/h9-11,13H,5-8,12H2,1-4H3
AKTLGWXFYJXMCW-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1)[C-]1C(=O)N2CCCCC2=[N+](CC(C)C)C1=O
C20H26N2O4
null
null
3-(3,5-dimethoxyphenyl)-1-(2-methylpropyl)-2,4-dioxo-2H,3H,4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C14H16O4/c1-8-4-3-5-10(9(8)2)18-14(15)11-12-13(11)17-7-6-16-12/h3-5,11-13H,6-7H2,1-2H3/t11-,12+,13-
AKTNPRYOJDHSGP-CLLJXQQHSA-N
[H][C@@]12OCCO[C@]1([H])[C@@H]2C(=O)OC1=C(C)C(C)=CC=C1
C14H16O4
null
null
2,3-dimethylphenyl (1R,6S,7R)-2,5-dioxabicyclo[4.1.0]heptane-7-carboxylate
null
null
null
InChI=1S/C13H11FN6O/c1-8-3-11(21-13-16-5-10(14)6-17-13)12(15-4-8)20-7-18-9(2)19-20/h3-7H,1-2H3
AKTUFIFICAJLLF-UHFFFAOYSA-N
CC1=NN(C=N1)C1=C(OC2=NC=C(F)C=N2)C=C(C)C=N1
C13H11FN6O
null
null
5-fluoro-2-{[5-methyl-2-(3-methyl-1H-1,2,4-triazol-1-yl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C28H25N3O/c32-28(23-10-2-1-3-11-23)20-31(18-24-16-14-21-8-4-6-12-26(21)29-24)19-25-17-15-22-9-5-7-13-27(22)30-25/h1-17,28,32H,18-20H2
AKTVCRONHAKRKD-UHFFFAOYSA-N
OC(CN(CC1=NC2=C(C=CC=C2)C=C1)CC1=NC2=C(C=CC=C2)C=C1)C1=CC=CC=C1
C28H25N3O
C1=CC=C(C=C1)C(CN(CC2=NC3=CC=CC=C3C=C2)CC4=NC5=CC=CC=C5C=C4)O
2-[bis(quinolin-2-ylmethyl)amino]-1-phenylethanol
2-{bis[(quinolin-2-yl)methyl]amino}-1-phenylethan-1-ol
{"alternativeParents":["CHEMONTID:0004708","CHEMONTID:0003899","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0001253","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C11H12F3NO2/c12-11(13,14)7-15-9(10(16)17)6-8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,16,17)/t9-/m0/s1
AKTXFVGVWDRPEB-VIFPVBQESA-N
C1=CC=C(C=C1)C[C@@H](C(=O)O)NCC(F)(F)F
C11H12F3NO2
C1=CC=C(C=C1)CC(C(=O)O)NCC(F)(F)F
(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoic acid
(2S)-3-phenyl-2-[(2,2,2-trifluoroethyl)amino]propanoic acid
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0002551","CHEMONTID:0004146","CHEMONTID:0000188","CHEMONTID:0003899","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0002228","CHEMONTID:0001205","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001...
{"us":1}
null
InChI=1S/C25H27N5O3S/c1-5-23-26-15(2)24(34-23)17-11-12-22(18(13-17)16-9-10-16)33-14-19-20(7-6-8-21(19)32-4)30-25(31)29(3)27-28-30/h6-8,11-13,16H,5,9-10,14H2,1-4H3
AKTYKJIUYMIIIZ-UHFFFAOYSA-N
CCC1=NC(C)=C(S1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1
C25H27N5O3S
null
null
1-(2-{[2-cyclopropyl-4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)phenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H34F2N4O4/c1-20(2)23-15-27(34)26(28(35)16-23)19-41-24-7-5-21(6-8-24)29-30(22-9-11-36-12-10-22)37-39-14-13-38(32(40)31(29)39)17-25-18-42-33(3,4)43-25/h5-12,15-16,20,25H,13-14,17-19H2,1-4H3/t25-/m0/s1
AKUIEZSNOSNFEU-VWLOTQADSA-N
CC(C)C1=CC(F)=C(COC2=CC=C(C=C2)C2=C3N(CCN(C[C@H]4COC(C)(C)O4)C3=O)N=C2C2=CC=NC=C2)C(F)=C1
C33H34F2N4O4
CC(C)C1=CC(F)=C(COC2=CC=C(C=C2)C2=C3N(CCN(CC4COC(C)(C)O4)C3=O)N=C2C2=CC=NC=C2)C(F)=C1
null
3-(4-{[2,6-difluoro-4-(propan-2-yl)phenyl]methoxy}phenyl)-5-{[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-2-(pyridin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-4-one
null
null
null
InChI=1S/C8H10N4O2.2ClH/c13-3-5-1-9-7(11-5)8-10-2-6(4-14)12-8;;/h1-2,13-14H,3-4H2,(H,9,11)(H,10,12);2*1H
AKULLVRWVOZXLZ-UHFFFAOYSA-N
OCC1=CN=C(N1)C1=NC=C(CO)N1.Cl.Cl
C8H12Cl2N4O2
null
null
[5'-(hydroxymethyl)-1'H,3H-[2,2'-biimidazol]-4-yl]methanol dihydrochloride
null
null
null
InChI=1S/C20H25N3/c1-6-16(4)7-8-18-9-11-19(12-10-18)20(15(2)3)17(5)23-14-21-13-22-23/h9-14,16-17H,6H2,1-5H3
AKUOSWMTOSYZJH-UHFFFAOYSA-N
CCC(C)C#CC1=CC=C(C=C1)C(C(C)N1C=NC=N1)=C(C)C
C20H25N3
CCC(C)C#CC1=CC=C(C=C1)C(C(C)N1C=NC=N1)=C(C)C
null
1-{4-methyl-3-[4-(3-methylpent-1-yn-1-yl)phenyl]pent-3-en-2-yl}-1H-1,2,4-triazole
null
null
null
InChI=1S/3C9H9NO2.Ir/c3*11-9(12)6-7-10-8-4-2-1-3-5-8;/h3*1-7,10H,(H,11,12);/q;;;+3/p-3
AKUPOZVSIYLAQI-UHFFFAOYSA-K
O=C1[O-][Ir+3]23([O-]C(=O)C=C[NH]2C2=CC=CC=C2)([O-]C(=O)C=C[NH]3C2=CC=CC=C2)[NH](C=C1)C1=CC=CC=C1 |c:7,13,15,21,27,29,33,38,40,t:11,25,36,(,2.89,;.79,4.06,;2.32,3.84,;4.94,5.48,;4.83,8.59,;5.75,9.79,;5.13,11.06,;7.28,9.79,;8.04,8.48,;7.44,7.06,;8.67,6.35,;8.67,4.81,;10.01,4.04,;11.34,4.81,;11.34,6.35,;10.01,7.12,;5.04,...
C27H24IrN3O6
null
null
null
null
null
null
InChI=1S/C22H21N3O4/c1-13-11-16-7-5-8-17(18(16)12-14(13)2)19-20(29-22(27)28-4)15(3)24-25(21(19)26)10-6-9-23/h5,7-8,11-12H,6,10H2,1-4H3
AKUPZYPLDFGACR-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(CCC#N)N=C1C)C1=CC=CC2=C1C=C(C)C(C)=C2
C22H21N3O4
null
null
1-(2-cyanoethyl)-5-(6,7-dimethylnaphthalen-1-yl)-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C20H12Cl2F6N4O2/c21-12-4-11(5-13(22)6-12)18(20(26,27)28)9-32(17(34)31-18)14-1-2-15(10(3-14)7-29)16(33)30-8-19(23,24)25/h1-6H,8-9H2,(H,30,33)(H,31,34)
AKUQLFVSBUIFGI-UHFFFAOYSA-N
FC(F)(F)CNC(=O)C1=C(C=C(C=C1)N1CC(NC1=O)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C#N
C20H12Cl2F6N4O2
FC(F)(F)CNC(=O)C1=C(C=C(C=C1)N1CC(NC1=O)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C#N
null
2-cyano-4-[4-(3,5-dichlorophenyl)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
null
null
null
InChI=1S/C11H16O4/c1-6(12)14-10-3-4-11(15-7(2)13)9-5-8(9)10/h8-11H,3-5H2,1-2H3/t8-,9+,10-,11-/m1/s1
AKUUMIDAMVJWGA-BWVUIVQGSA-N
[H][C@@]12C[C@]1([H])[C@@H](CC[C@H]2OC(C)=O)OC(C)=O
C11H16O4
[H]C12CC1([H])C(CCC2OC(C)=O)OC(C)=O
null
(1S,2R,5R,6R)-5-(acetyloxy)bicyclo[4.1.0]heptan-2-yl acetate
null
null
null
InChI=1S/3C17H16F6N2OSi.Ir/c3*1-27(2,3)13-4-5-14(24-9-13)15(26)25-12-7-10(16(18,19)20)6-11(8-12)17(21,22)23;/h3*4-9H,1-3H3,(H,25,26);/q;;;+3/p-3
AKUVOXOMZUEXDN-UHFFFAOYSA-K
C[Si](C)(C)C1=CC=C2C([N-]C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)=[O][Ir+3]34([O]=C([N-]C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)C5=CC=C(C=[N]35)[Si](C)(C)C)([O]=C([N-]C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C3=CC=C(C=[N]43)[Si](C)(C)C)[N]2=C1
C51H45F18IrN6O3Si3
null
null
null
null
null
null
InChI=1S/C21H23N7O5S/c1-5-32-17-8-6-7-16(28-21(29)26(3)24-25-28)15(17)13-33-19-9-10-27(23-19)18-11-14(2)12-20(22-18)34(4,30)31/h6-12H,5,13H2,1-4H3
AKUWGMKWGQDJGW-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=CC(C)=CC(=N1)[S](C)(=O)=O
C21H23N7O5S
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=CC(C)=CC(=N1)S(C)(=O)=O
null
1-[3-ethoxy-2-({[1-(6-methanesulfonyl-4-methylpyridin-2-yl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H29ClF5NS2/c1-4-6-7-23(16(3)5-2)35-24(33-19-8-9-21(27)22(28)15-19)10-11-34-20-13-17(25(29)30)12-18(14-20)26(31)32/h8-16,23,25-26H,4-7H2,1-3H3/b11-10+,33-24?
AKUWMOZHCWBSNL-UYDGESTRSA-N
CCCCC(SC(\C=C\SC1=CC(=CC(=C1)C(F)F)C(F)F)=NC1=CC(F)=C(Cl)C=C1)C(C)CC
C26H29ClF5NS2
null
null
(2E)-3-{[3,5-bis(difluoromethyl)phenyl]sulfanyl}-N-(4-chloro-3-fluorophenyl)-1-[(3-methyloctan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C22H18O5/c23-21(16-25-19-9-5-2-6-10-19)27-20-13-11-18(12-14-20)22(24)26-15-17-7-3-1-4-8-17/h1-14H,15-16H2
AKUXGBZCGLAXOY-UHFFFAOYSA-N
O=C(COC1=CC=CC=C1)OC1=CC=C(C=C1)C(=O)OCC1=CC=CC=C1
C22H18O5
C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)OC(=O)COC3=CC=CC=C3
benzyl 4-(2-phenoxyacetyl)oxybenzoate
benzyl 4-[(2-phenoxyacetyl)oxy]benzoate
{"alternativeParents":["CHEMONTID:0002319","CHEMONTID:0001097","CHEMONTID:0001350","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000417","intermediateNodes":[...
null
null
InChI=1S/C27H28Cl2N4O3S/c1-2-10-27(18-6-4-3-5-7-18)16-22(31-36-27)23-17-37-26(30-23)33-13-11-32(12-14-33)25(35)24(34)20-15-19(28)8-9-21(20)29/h3-9,15,17,24,34H,2,10-14,16H2,1H3/t24?,27-/m1/s1
AKUXHDSVNJJRCX-LFHRXCRSSA-N
CCC[C@@]1(CC(=NO1)C1=CSC(=N1)N1CCN(CC1)C(=O)C(O)C1=C(Cl)C=CC(Cl)=C1)C1=CC=CC=C1
C27H28Cl2N4O3S
null
null
2-(2,5-dichlorophenyl)-2-hydroxy-1-(4-{4-[(5R)-5-phenyl-5-propyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperazin-1-yl)ethan-1-one
null
null
null
InChI=1S/C12H18N3O2.Cl.Pd/c1-13(2)8-10-5-11(9-14(3)4)7-12(6-10)15(16)17;;/h6-7H,8-9H2,1-4H3;;/q2*-1;+2
AKVDBVWMECTZES-UHFFFAOYSA-N
C[N]1(C)CC2=CC(=CC3=[C-]2[Pd++]1([Cl-])[N](C)(C)C3)[N](=O)=O
C12H18ClN3O2Pd
null
null
null
null
null
null
InChI=1S/C28H30N6O5S/c1-19(35)31-21-6-10-24(11-7-21)40(38,39)25-12-8-22(9-13-25)32-26(36)14-17-33-15-3-16-34(28(33)37)23-5-2-4-20(18-23)27(29)30/h2,4-13,18H,3,14-17H2,1H3,(H3,29,30)(H,31,35)(H,32,36)
AKVGNNPHVWNEFW-UHFFFAOYSA-N
CC(=O)NC1=CC=C(C=C1)[S](=O)(=O)C1=CC=C(NC(=O)CCN2CCCN(C2=O)C2=CC(=CC=C2)C(N)=N)C=C1
C28H30N6O5S
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(=O)CCN2CCCN(C2=O)C2=CC(=CC=C2)C(N)=N)C=C1
null
3-[3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-1-yl]-N-[4-(4-acetamidobenzenesulfonyl)phenyl]propanamide
null
null
null
InChI=1S/C29H52N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(32)31-28-27-30-4-2/h30H,3-14,19-28H2,1-2H3,(H,31,32)
AKVJOSPMCXZIBH-UHFFFAOYSA-N
CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCNCC
C29H52N2O
CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCNCC
N-[2-(ethylamino)ethyl]pentacosa-10,12-diynamide
N-[2-(ethylamino)ethyl]pentacosa-10,12-diynamide
{"alternativeParents":["CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0002228","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001096","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000331","subst...
{"us":4,"wo":6}
null
InChI=1S/C27H30N6O3S/c1-6-32(7-2)37(34,35)26-25(23-11-9-21(16-30-23)36-18-27(4,5)17-28)31-24-14-20(12-13-33(24)26)22-10-8-19(3)15-29-22/h8-16H,6-7,18H2,1-5H3
AKVJYXPFSACGAD-UHFFFAOYSA-N
CCN(CC)[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC=C(C)C=N1)C1=CC=C(OCC(C)(C)C#N)C=N1
C27H30N6O3S
null
null
2-[5-(2-cyano-2,2-dimethylethoxy)pyridin-2-yl]-N,N-diethyl-7-(5-methylpyridin-2-yl)imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C58H46N2/c1-3-10-41(11-4-1)43-18-24-47(25-19-43)59-54-17-8-7-14-49(54)50-28-22-46(34-56(50)59)45-23-29-55-52(33-45)51-15-9-16-53(58-35-38-30-39(36-58)32-40(31-38)37-58)57(51)60(55)48-26-20-44(21-27-48)42-12-5-2-6-13-42/h1-29,33-34,38-40H,30-32,35-37H2
AKVKPCVIRJDMGZ-UHFFFAOYSA-N
C1C2CC3CC1CC(C2)(C3)C1=C2N(C3=CC=C(C=C3C2=CC=C1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C58H46N2
C1C2CC3CC1CC(C2)(C3)C1=C2N(C3=CC=C(C=C3C2=CC=C1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
null
8'-(adamantan-1-yl)-9,9'-bis({[1,1'-biphenyl]-4-yl})-9H,9'H-2,3'-bicarbazole
null
null
null
InChI=1S/C27H30F4N2O5/c1-5-17-10-18(6-2)12-19(11-17)20-13-33(4)24(35)26(20,14-37-15-38-25(36)27(29,30)31)23(34)32-22-9-7-8-21(28)16(22)3/h7-12,20H,5-6,13-15H2,1-4H3,(H,32,34)
AKVLDPCQAUAHAB-UHFFFAOYSA-N
CCC1=CC(=CC(CC)=C1)C1CN(C)C(=O)C1(COCOC(=O)C(F)(F)F)C(=O)NC1=C(C)C(F)=CC=C1
C27H30F4N2O5
null
null
{[4-(3,5-diethylphenyl)-3-[(3-fluoro-2-methylphenyl)carbamoyl]-1-methyl-2-oxopyrrolidin-3-yl]methoxy}methyl 2,2,2-trifluoroacetate
null
null
null
InChI=1S/C14H7F3N6O/c15-14(16,17)9-6-22-13(23-7-9)24-11-8(5-18)1-2-19-10(11)12-20-3-4-21-12/h1-4,6-7H,(H,20,21)
AKVMHSZQZXMZNK-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(OC2=C(N=CC=C2C#N)C2=NC=CN2)N=C1
C14H7F3N6O
null
null
2-(1H-imidazol-2-yl)-3-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}pyridine-4-carbonitrile
null
null
null
InChI=1S/C18H20ClNO/c19-16-8-6-15(7-9-16)18-11-10-17(21)13-20(18)12-14-4-2-1-3-5-14/h1-9,17-18,21H,10-13H2/t17-,18+/m0/s1
AKVMSFIGEBGKED-ZWKOTPCHSA-N
O[C@H]1CC[C@@H](N(CC2=CC=CC=C2)C1)C1=CC=C(Cl)C=C1
C18H20ClNO
null
null
(3S,6R)-1-benzyl-6-(4-chlorophenyl)piperidin-3-ol
null
null
null
InChI=1S/C14H20N2O9S/c1-6-7-8(2)12(20)23-13(11(18)19)24-14(21)25-15-9(26(5)22)10(17)16(3)4/h7,13H,6H2,1-5H3,(H,18,19)/b8-7?,15-9-
AKVOJGGAMVQQGL-BBQAEFPGSA-N
CCC=C(C)C(=O)OC(OC(=O)O\N=C(\C(=O)N(C)C)[S](C)=O)C(O)=O
C14H20N2O9S
null
null
2-[({[(Z)-[(dimethylcarbamoyl)(methanesulfinyl)methylidene]amino]oxy}carbonyl)oxy]-2-[(2-methylpent-2-enoyl)oxy]acetic acid
null
null
null
InChI=1S/C11H17N3O2/c1-8(2)5-6-12-9-7-10(15)14(4)11(16)13(9)3/h6-8H,5H2,1-4H3
AKVPDJGWHVLVMJ-UHFFFAOYSA-N
CC(C)CC=NC1=CC(=O)N(C)C(=O)N1C
C11H17N3O2
null
null
1,3-dimethyl-6-[(3-methylbutylidene)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C22H21F3N6OS/c1-4-17-20(21(24)25)13(2)26-30(17)15-9-10-19(16(23)11-15)33-12-14-7-5-6-8-18(14)31-22(32)29(3)27-28-31/h5-11,21H,4,12H2,1-3H3
AKVQBFCOLIPOSD-UHFFFAOYSA-N
CCC1=C(C(F)F)C(C)=NN1C1=CC(F)=C(SCC2=C(C=CC=C2)N2N=NN(C)C2=O)C=C1
C22H21F3N6OS
null
null
1-{2-[({4-[4-(difluoromethyl)-5-ethyl-3-methyl-1H-pyrazol-1-yl]-2-fluorophenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H10Cl2F2N4O/c1-23-14(11-5-8(17)6-20-21-11)13(15(22-23)24-2)12-9(18)3-7(16)4-10(12)19/h3-6H,1-2H3
AKVRPLGEUSJLHJ-UHFFFAOYSA-N
COC1=NN(C)C(=C1C1=C(F)C=C(Cl)C=C1F)C1=CC(Cl)=CN=N1
C15H10Cl2F2N4O
null
null
5-chloro-3-[4-(4-chloro-2,6-difluorophenyl)-3-methoxy-1-methyl-1H-pyrazol-5-yl]pyridazine
null
null
null
InChI=1S/C52H32N4/c1-3-15-33(16-4-1)34-27-29-36(30-28-34)55-43-25-13-11-23-41(43)47-45(55)31-32-46-48(47)42-24-12-14-26-44(42)56(46)52-53-50(35-17-5-2-6-18-35)49-39-21-9-7-19-37(39)38-20-8-10-22-40(38)51(49)54-52/h1-32H
AKVVNNDRTSCGLR-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C1C=CC1=C2C2=CC=CC=C2N1C1=NC2=C3C=CC=CC3=C3C=CC=CC3=C2C(=N1)C1=CC=CC=C1
C52H32N4
C1=CC=C(C=C1)C2=CC=C(C=C2)N3C4=C(C5=CC=CC=C53)C6=C(C=C4)N(C7=CC=CC=C76)C8=NC9=C(C1=CC=CC=C1C1=CC=CC=C19)C(=N8)C1=CC=CC=C1
null
2-(8-{[1,1'-biphenyl]-4-yl}-5H,8H-indolo[2,3-c]carbazol-5-yl)-4-phenyl-1,3-diazatriphenylene
null
null
null
InChI=1S/C30H41N3O4/c1-4-37-25-17-10-16-24(27(25)35)28-30(22-12-6-5-7-13-22,29(36)31-20-11-21-32(2)3)19-18-26(34)33(28)23-14-8-9-15-23/h5-7,10,12-13,16-17,23,28,35H,4,8-9,11,14-15,18-21H2,1-3H3,(H,31,36)
AKVWBAHZVMPVCN-UHFFFAOYSA-N
CCOC1=CC=CC(C2N(C3CCCC3)C(=O)CCC2(C(=O)NCCCN(C)C)C2=CC=CC=C2)=C1O
C30H41N3O4
null
null
1-cyclopentyl-N-[3-(dimethylamino)propyl]-2-(3-ethoxy-2-hydroxyphenyl)-6-oxo-3-phenylpiperidine-3-carboxamide
null
null
null
InChI=1S/C20H21F3N2O4/c1-5-16-13(3)25-17(12(2)18(16)29-19(26)27-4)10-24-28-11-14-6-8-15(9-7-14)20(21,22)23/h6-10H,5,11H2,1-4H3
AKWHHJFWVVQZIR-UHFFFAOYSA-N
CCC1=C(C)N=C(C=NOCC2=CC=C(C=C2)C(F)(F)F)C(C)=C1OC(=O)OC
C20H21F3N2O4
null
null
3-ethyl-2,5-dimethyl-6-[({[4-(trifluoromethyl)phenyl]methoxy}imino)methyl]pyridin-4-yl methyl carbonate
null
null
null
InChI=1S/C23H20F2N4O5/c1-5-32-22(31)34-19-14(11-27)28-29(4)20(30)17(19)16-12(10-26)9-23(2,3)18-13(16)7-6-8-15(18)33-21(24)25/h6-8,21H,5,9H2,1-4H3
AKWJGVOTJNNWGG-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(C)N=C1C#N)C1=C(CC(C)(C)C2=C(OC(F)F)C=CC=C12)C#N
C23H20F2N4O5
null
null
3-cyano-5-[2-cyano-5-(difluoromethoxy)-4,4-dimethyl-3,4-dihydronaphthalen-1-yl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C22H32O6/c1-13(23)27-17-6-5-15-14-7-12-22(19(25)26-4)21(3,11-9-18(24)28-22)16(14)8-10-20(15,17)2/h14-17H,5-12H2,1-4H3/t14-,15-,16-,17-,20-,21+,22-/m0/s1
AKWLBLFUHWTBGS-FTZIEDBYSA-N
[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2(OC(=O)CC[C@]12C)C(=O)OC
C22H32O6
[H]C12CCC(OC(C)=O)C1(C)CCC1([H])C2([H])CCC2(OC(=O)CCC12C)C(=O)OC
null
methyl (1S,2R,7R,10S,11S,14S,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxo-6-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-7-carboxylate
null
null
null
InChI=1S/C20H27N5O8S/c1-5-25-19(30)24(10-34(31,22-9-21)12-33-11-32-6-2)18(29)16(23-25)17(28)15-13(26)7-20(3,4)8-14(15)27/h26H,5-8,10-12H2,1-4H3
AKWOYUNJSQZRBG-UHFFFAOYSA-N
CCOCOC[S](=O)(CN1C(=O)N(CC)N=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C1=O)=NC#N
C20H27N5O8S
null
null
3-{[2-ethyl-6-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-4-yl]methyl}-3-oxo-5,7-dioxa-3λ⁶-thia-2-azanon-2-enenitrile
null
null
null
InChI=1S/C27H27ClN8O5/c1-30-27(39)40-14-20-17-9-10-35(21-7-5-15(12-19(21)28)34(4)23(37)13-33(2)3)26(38)24(17)36(31-20)16-6-8-22-18(11-16)25(29)32-41-22/h5-12H,13-14H2,1-4H3,(H2,29,32)(H,30,39)
AKWPRJGWDSBTPR-UHFFFAOYSA-N
CNC(=O)OCC1=NN(C2=C1C=CN(C2=O)C1=C(Cl)C=C(C=C1)N(C)C(=O)CN(C)C)C1=CC=C2ON=C(N)C2=C1
C27H27ClN8O5
null
null
[1-(3-amino-1,2-benzoxazol-5-yl)-6-{2-chloro-4-[2-(dimethylamino)-N-methylacetamido]phenyl}-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-3-yl]methyl N-methylcarbamate
null
null
null
InChI=1S/C20H17F5N2O3/c21-15-7-2-1-4-12(15)9-26-17(28)16-14(10-27-18(16)29)11-5-3-6-13(8-11)30-20(24,25)19(22)23/h1-8,14,16,19H,9-10H2,(H,26,28)(H,27,29)
AKWPTBASATYNNJ-UHFFFAOYSA-N
FC(F)C(F)(F)OC1=CC=CC(=C1)C1CNC(=O)C1C(=O)NCC1=C(F)C=CC=C1
C20H17F5N2O3
null
null
N-[(2-fluorophenyl)methyl]-2-oxo-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C18H14F4N4OS/c1-11-8-12(28-18(20,21)22)2-3-13(11)17(4-7-27-17)16-14(19)9-23-10-15(16)26-6-5-24-25-26/h2-3,5-6,8-10H,4,7H2,1H3
AKWULBIXPAURCG-UHFFFAOYSA-N
CC1=C(C=CC(SC(F)(F)F)=C1)C1(CCO1)C1=C(F)C=NC=C1N1C=CN=N1
C18H14F4N4OS
CC1=C(C=CC(SC(F)(F)F)=C1)C1(CCO1)C1=C(F)C=NC=C1N1C=CN=N1
null
3-fluoro-4-(2-{2-methyl-4-[(trifluoromethyl)sulfanyl]phenyl}oxetan-2-yl)-5-(1H-1,2,3-triazol-1-yl)pyridine
null
null
null