Canonical_QSARr
stringlengths 1
314
| CATMoS_LD50_mgkg
float64 0.01
10k
| num_ghose_violations
float64 0
4
| num_lead_likeness_violations
float64 0
3
| num_lipinski_violations
float64 0
4
| molecular_mass
float64 12
2.29k
| num_carbon_atoms
float64 0
132
| num_oxygen_atoms
float64 0
46
| SMILES
stringlengths 1
314
| log10_LD50
float64 -2
4
| Name
stringlengths 3
196
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|
CC(=C)CNC1C=CC(=CC=1)C(C)C(O)=O | 550 | 4 | 2 | 0 | 219.284 | 13 | 2 | CC(=C)CNC1C=CC(=CC=1)C(C)C(O)=O | 2.740363 | null |
CC(=CC(=O)OC(C)C)OP(=S)(NCC)OC | 68.7 | 4 | 2 | 0 | 281.314 | 10 | 4 | CC(=CC(=O)OC(C)C)OP(=S)(NCC)OC | 1.836957 | Propetamphos |
CC(=CC(=O)OC(C)C1C=CC=CC=1)OP(=O)(OC)OC | 38.4 | 4 | 1 | 0 | 314.274 | 14 | 6 | CC(=CC(=O)OC(C)C1C=CC=CC=1)OP(=O)(OC)OC | 1.584331 | Crotoxyphos |
CC(=CC(=O)OCC1C=CC(Cl)=CC=1)OP(=O)(OC)OC | 139 | 4 | 1 | 0 | 334.692 | 13 | 6 | CC(=CC(=O)OCC1C=CC(Cl)=CC=1)OP(=O)(OC)OC | 2.143015 | null |
CC(=CC(C)C)C(C)OC(C)(C)COC(=O)C1CC1 | 3,500 | 4 | 1 | 0 | 268.397 | 16 | 3 | CC(=CC(C)C)C(C)OC(C)(C)COC(=O)C1CC1 | 3.544068 | Cyclopropanecarboxylic acid, 2-methyl-2-[(1,2,4-trimethyl-2-penten-1-yl)oxy]propyl ester |
CC(=CC(C)CC(C)CC(C)C)C1CC(=O)OC1=O | 2,550 | 4 | 1 | 0 | 266.381 | 16 | 3 | CC(=CC(C)CC(C)CC(C)C)C1CC(=O)OC1=O | 3.40654 | Dihydro-3-(tetrapropenyl)- 2,5-furandione |
CC(=CC(O)=O)C=CC=C(C)C=CC1=C(C)C(C)=C(C=C1C)OC | 4,000 | 4 | 1 | 1 | 326.436 | 21 | 3 | CC(=CC(O)=O)C=CC=C(C)C=CC1=C(C)C(C)=C(C=C1C)OC | 3.60206 | Acitretin |
CC(=CC)C(=O)OC(C)C | 7,500 | 3 | 2 | 0 | 142.198 | 8 | 2 | CC(=CC)C(=O)OC(C)C | 3.875061 | 2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (2E)- |
CC(=CC)C(=O)OCCC1C=CC=CC=1 | 7,500 | 4 | 2 | 0 | 204.269 | 13 | 2 | CC(=CC)C(=O)OCCC1C=CC=CC=1 | 3.875061 | Phenethyl tiglate |
CC(=CC)C(=O)OCCC=CCC | 7,500 | 4 | 1 | 0 | 182.263 | 11 | 2 | CC(=CC)C(=O)OCCC=CCC | 3.875061 | (3Z)-Hex-3-en-1-yl (2E)-2-methylbut-2-enoate |
CC(=CC1=CC=CO1)C=O | 1,400 | 1 | 2 | 0 | 136.15 | 8 | 2 | CC(=CC1=CC=CO1)C=O | 3.146128 | 2-Propenal, 3-(2-furanyl)-2-methyl- |
CC(=CC1C(C)=CCCC1(C)C)C(C)=O | 7,500 | 4 | 1 | 0 | 206.329 | 14 | 1 | CC(=CC1C(C)=CCCC1(C)C)C(C)=O | 3.875061 | alpha-Isomethylionone |
CC(=CC1C=CC=CC=1)C(C)=O | 4,100 | 4 | 2 | 0 | 160.216 | 11 | 1 | CC(=CC1C=CC=CC=1)C(C)=O | 3.612784 | 3-Buten-2-one, 3-methyl-4-phenyl- |
CC(=CC1C=CC=CC=1)C=C1SC(=S)N(CC(O)=O)C1=O | 5,300 | 4 | 3 | 0 | 319.407 | 15 | 3 | CC(=CC1C=CC=CC=1)C=C1SC(=S)N(CC(O)=O)C1=O | 3.724276 | Epalrestat |
CC(=CC1C=CC=CC=1)C=O | 2,050 | 3 | 2 | 0 | 146.189 | 10 | 1 | CC(=CC1C=CC=CC=1)C=O | 3.311754 | alpha-Methyl cinnamaldehyde |
CC(=COP(=S)(OC)OC)C(=O)OC | 678 | 4 | 1 | 0 | 240.217 | 7 | 5 | CC(=COP(=S)(OC)OC)C(=O)OC | 2.83123 | Methacrifos |
CC(=N)CC(=O)OC | 1,760 | 1 | 2 | 0 | 115.132 | 5 | 2 | CC(=N)CC(=O)OC | 3.245513 | Methyl 3-aminobut-2-enoate |
CC(=N)NP(=S)(OC1C=CC(Cl)=CC=1)OC1C=CC(Cl)=CC=1 | 3.7 | 4 | 1 | 1 | 375.217 | 14 | 2 | CC(=N)NP(=S)(OC1C=CC(Cl)=CC=1)OC1C=CC(Cl)=CC=1 | 0.568202 | Phosacetim |
CC(=NC#N)N(C)CC1=CN=C(Cl)C=C1 | 181.5 | 4 | 2 | 0 | 222.679 | 10 | 0 | CC(=NC#N)N(C)CC1=CN=C(Cl)C=C1 | 2.258877 | Acetamiprid |
CC(=NC1=C(I)C=C(I)C(=C1I)C(=O)NCC(C)C(O)=O)N1CCOCC1 | 10,001 | 3 | 2 | 1 | 711.076 | 17 | 4 | CC(=NC1=C(I)C=C(I)C(=C1I)C(=O)NCC(C)C(O)=O)N1CCOCC1 | 4.000043 | null |
CC(=NOC(=O)N(C)SN(C)C(=O)OCC)SC | 226 | 4 | 2 | 0 | 295.386 | 9 | 4 | CC(=NOC(=O)N(C)SN(C)C(=O)OCC)SC | 2.354108 | N-(N-ME-ETHOXYCARBAMYLTHIO)METHOMYL |
CC(=NOC(=O)NC)C(C)S(C)(=O)=O | 458 | 4 | 2 | 0 | 222.266 | 7 | 4 | CC(=NOC(=O)NC)C(C)S(C)(=O)=O | 2.660865 | Butoxycarboxim |
CC(=NOC(=O)NC)C(C)SC | 153 | 4 | 2 | 0 | 190.268 | 7 | 2 | CC(=NOC(=O)NC)C(C)SC | 2.184691 | Butocarboxim |
CC(=NOC(=O)NC)SC | 31 | 4 | 2 | 0 | 162.214 | 5 | 2 | CC(=NOC(=O)NC)SC | 1.491362 | Methomyl |
CC(=NOC(=O)OCC)C(=O)C1C=CC=CC=1 | 3,500 | 4 | 2 | 0 | 235.239 | 12 | 4 | CC(=NOC(=O)OCC)C(=O)C1C=CC=CC=1 | 3.544068 | 1,2-Propanedione, 1-phenyl-, 2-[O-(ethoxycarbonyl)oxime] |
CC(=NOCC1C=CC=CC=1C(=NOC)C(=O)OC)C1=CC(=CC=C1)C(F)(F)F | 7,500 | 4 | 0 | 0 | 408.376 | 20 | 4 | CC(=NOCC1C=CC=CC=1C(=NOC)C(=O)OC)C1=CC(=CC=C1)C(F)(F)F | 3.875061 | Trifloxystrobin |
CC(=O)C(=O)CC | 3,000 | 1 | 2 | 0 | 100.117 | 5 | 2 | CC(=O)C(=O)CC | 3.477121 | 2,3-Pentanedione |
CC(=O)C(=O)CC(C)C | 7,500 | 2 | 2 | 0 | 128.171 | 7 | 2 | CC(=O)C(=O)CC(C)C | 3.875061 | 5-Methyl-2,3-hexanedione |
CC(=O)C(=O)CCC | 7,500 | 1 | 2 | 0 | 114.144 | 6 | 2 | CC(=O)C(=O)CCC | 3.875061 | 2,3-Hexanedione |
CC(=O)C(=O)OCC | 7,500 | 1 | 2 | 0 | 116.116 | 5 | 3 | CC(=O)C(=O)OCC | 3.875061 | Propanoic acid, 2-oxo-, ethyl ester |
CC(=O)C(C)(C)C | 610 | 1 | 2 | 0 | 100.161 | 6 | 1 | CC(=O)C(C)(C)C | 2.78533 | 3,3-Dimethyl-2-butanone |
CC(=O)C(C)=C | 180 | 1 | 2 | 0 | 84.118 | 5 | 1 | CC(=O)C(C)=C | 2.255273 | 3-Methylbut-3-en-2-one |
CC(=O)C(C)=O | 2,645 | 1 | 2 | 0 | 86.09 | 4 | 2 | CC(=O)C(C)=O | 3.422426 | 2,3-Butanedione |
CC(=O)C(CC(=O)OC)C(=O)OC | 2,751 | 4 | 2 | 0 | 188.179 | 8 | 5 | CC(=O)C(CC(=O)OC)C(=O)OC | 3.439491 | Dimethyl acetylsuccinate |
CC(=O)C(CC(=O)OCC)C(=O)OCC | 3,500 | 4 | 1 | 0 | 216.233 | 10 | 5 | CC(=O)C(CC(=O)OCC)C(=O)OCC | 3.544068 | CERAPP_55808 |
CC(=O)C(CCCCCC)C(=O)OCC | 7,500 | 4 | 1 | 0 | 214.305 | 12 | 3 | CC(=O)C(CCCCCC)C(=O)OCC | 3.875061 | Ethyl 2-acetyloctanoate |
CC(=O)C(Cl)C(=O)N(C)C | 480 | 3 | 2 | 0 | 163.604 | 6 | 2 | CC(=O)C(Cl)C(=O)N(C)C | 2.681241 | 2-Chloro-N,N-dimethyl-3-oxobutanamide |
CC(=O)C(Cl)C(=O)NC | 700 | 1 | 2 | 0 | 149.577 | 5 | 2 | CC(=O)C(Cl)C(=O)NC | 2.845098 | Butanamide, 2-chloro-N-methyl-3-oxo- |
CC(=O)C(Cl)C(=O)OC(C)C1C=CC=CC=1 | 880 | 4 | 2 | 0 | 240.686 | 12 | 3 | CC(=O)C(Cl)C(=O)OC(C)C1C=CC=CC=1 | 2.944483 | Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester |
CC(=O)C(Cl)C(=O)OCC | 360 | 2 | 2 | 0 | 164.588 | 6 | 3 | CC(=O)C(Cl)C(=O)OCC | 2.556303 | Ethyl 2-chloroacetoacetate |
CC(=O)C(N=NC1=CC(=CC=C1C(=O)OC)C(=O)OC)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 10,001 | 4 | 1 | 0 | 453.411 | 21 | 7 | CC(=O)C(N=NC1=CC(=CC=C1C(=O)OC)C(=O)OC)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 4.000043 | CERAPP_39540 |
CC(=O)C(N=NC1=CC(=CC=C1C(=O)OC)C(=O)OC)C(=O)NC1C=CC(=CC=1)NC(=O)C(N=NC1=CC(=CC=C1C(=O)OC)C(=O)OC)C(C)=O | 3,500 | 1 | 0 | 3 | 716.66 | 34 | 12 | CC(=O)C(N=NC1=CC(=CC=C1C(=O)OC)C(=O)OC)C(=O)NC1C=CC(=CC=1)NC(=O)C(N=NC1=CC(=CC=C1C(=O)OC)C(=O)OC)C(C)=O | 3.544068 | CERAPP_44325 |
CC(=O)C(N=NC1=CC(=CC=C1Cl)C(=O)NC1=CC=CC(Cl)=C1C)C(=O)NC1=CC(Cl)=C(C=C1C)NC(=O)C(N=NC1=CC(=CC=C1Cl)C(=O)NC1=CC=CC(Cl)=C1C)C(C)=O | 9,750 | 0 | 0 | 2 | 937.068 | 43 | 6 | CC(=O)C(N=NC1=CC(=CC=C1Cl)C(=O)NC1=CC=CC(Cl)=C1C)C(=O)NC1=CC(Cl)=C(C=C1C)NC(=O)C(N=NC1=CC(=CC=C1Cl)C(=O)NC1=CC=CC(Cl)=C1C)C(C)=O | 3.989005 | CERAPP_31892 |
CC(=O)C(N=NC1=CC(Cl)=C(Cl)C=C1)C(=O)NC | 3,500 | 4 | 3 | 0 | 288.134 | 11 | 2 | CC(=O)C(N=NC1=CC(Cl)=C(Cl)C=C1)C(=O)NC | 3.544068 | null |
CC(=O)C(N=NC1=CC(OC)=C(C=C1OC)S(=O)(=O)NC1C=CC=CC=1)C(=O)NC1=CC(OC)=C(Cl)C=C1OC | 10,001 | 2 | 0 | 1 | 591.042 | 26 | 8 | CC(=O)C(N=NC1=CC(OC)=C(C=C1OC)S(=O)(=O)NC1C=CC=CC=1)C(=O)NC1=CC(OC)=C(Cl)C=C1OC | 4.000043 | C.I. Pigment Yellow 97 |
CC(=O)C(N=NC1=CC=C(C=C1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1=CC(OC)=C(Cl)C=C1OC)C(C)=O)C(=O)NC1C=C(OC)C(Cl)=CC=1OC | 3,364 | 0 | 0 | 4 | 818.498 | 36 | 8 | CC(=O)C(N=NC1=CC=C(C=C1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1=CC(OC)=C(Cl)C=C1OC)C(C)=O)C(=O)NC1C=C(OC)C(Cl)=CC=1OC | 3.526856 | C.I. Pigment Yellow 83 |
CC(=O)C(N=NC1=CC=C(C=C1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1=CC=CC=C1OC)C(C)=O)C(=O)NC1=CC=CC=C1OC | 3,475 | 0 | 0 | 2 | 689.556 | 34 | 6 | CC(=O)C(N=NC1=CC=C(C=C1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1=CC=CC=C1OC)C(C)=O)C(=O)NC1=CC=CC=C1OC | 3.540955 | Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(2,1-diazenediyl)]bis[N-(2-methoxyphenyl)-3-oxo- |
CC(=O)C(N=NC1=CC=C(C=C1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1C=CC(=CC=1)OC)C(C)=O)C(=O)NC1C=CC(=CC=1)OC | 2,228 | 0 | 0 | 2 | 689.556 | 34 | 6 | CC(=O)C(N=NC1=CC=C(C=C1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1C=CC(=CC=1)OC)C(C)=O)C(=O)NC1C=CC(=CC=1)OC | 3.347915 | CERAPP_39068 |
CC(=O)C(N=NC1=CC=C(C=C1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1C=CC(C)=CC=1)C(C)=O)C(=O)NC1C=CC(C)=CC=1 | 3,587.5 | 0 | 0 | 2 | 657.558 | 34 | 4 | CC(=O)C(N=NC1=CC=C(C=C1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1C=CC(C)=CC=1)C(C)=O)C(=O)NC1C=CC(C)=CC=1 | 3.554792 | CERAPP_32361 |
CC(=O)C(N=NC1=CC=C(C=C1Cl)C1C=C(Cl)C(=CC=1)N=NC(C(=O)NC1C=CC(=CC=1)OCC)C(C)=O)C(=O)NC1C=CC(=CC=1)OCC | 3,475 | 0 | 0 | 2 | 717.61 | 36 | 6 | CC(=O)C(N=NC1=CC=C(C=C1Cl)C1C=C(Cl)C(=CC=1)N=NC(C(=O)NC1C=CC(=CC=1)OCC)C(C)=O)C(=O)NC1C=CC(=CC=1)OCC | 3.540955 | Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(2,1-diazenediyl)]bis[N-(4-ethoxyphenyl)-3-oxo- |
CC(=O)C(N=NC1=CC=C(C=C1OC)C1=CC(OC)=C(C=C1)N=NC(C(=O)NC1C=CC=CC=1)C(C)=O)C(=O)NC1C=CC=CC=1 | 3,500 | 0 | 0 | 2 | 620.666 | 34 | 6 | CC(=O)C(N=NC1=CC=C(C=C1OC)C1=CC(OC)=C(C=C1)N=NC(C(=O)NC1C=CC=CC=1)C(C)=O)C(=O)NC1C=CC=CC=1 | 3.544068 | CERAPP_32582 |
CC(=O)C(N=NC1=CC=C(C=C1OC)[N+]([O-])=O)C(=O)NC1=CC(Cl)=CC=C1OC | 2,751 | 4 | 0 | 0 | 420.809 | 18 | 6 | CC(=O)C(N=NC1=CC=C(C=C1OC)[N+]([O-])=O)C(=O)NC1=CC(Cl)=CC=C1OC | 3.439491 | Butanamide, N-(5-chloro-2-methoxyphenyl)-2-[2-(2-methoxy-4-nitrophenyl)diazenyl]-3-oxo- |
CC(=O)C(N=NC1=CC=C(C=C1OC)[N+]([O-])=O)C(=O)NC1=CC=CC=C1OC | 10,001 | 4 | 1 | 0 | 386.364 | 18 | 6 | CC(=O)C(N=NC1=CC=C(C=C1OC)[N+]([O-])=O)C(=O)NC1=CC=CC=C1OC | 4.000043 | C.I. Pigment Yellow 74 |
CC(=O)C(N=NC1=CC=C(Cl)C=C1[N+]([O-])=O)C(=O)NC1=CC=CC=C1Cl | 8,285 | 4 | 1 | 0 | 395.202 | 16 | 4 | CC(=O)C(N=NC1=CC=C(Cl)C=C1[N+]([O-])=O)C(=O)NC1=CC=CC=C1Cl | 3.918293 | CERAPP_32561 |
CC(=O)C(N=NC1=CC=C(Cl)C=C1[N+]([O-])=O)C(=O)NC1=CC=CC=C1OC | 6,251 | 4 | 0 | 0 | 390.783 | 17 | 5 | CC(=O)C(N=NC1=CC=C(Cl)C=C1[N+]([O-])=O)C(=O)NC1=CC=CC=C1OC | 3.795949 | C.I. Pigment Yellow 73 |
CC(=O)C(N=NC1=CC=C(Cl)C=C1[N+]([O-])=O)C(=O)NC1C=C2NC(=O)NC2=CC=1 | 10,001 | 4 | 2 | 0 | 416.781 | 17 | 5 | CC(=O)C(N=NC1=CC=C(Cl)C=C1[N+]([O-])=O)C(=O)NC1C=C2NC(=O)NC2=CC=1 | 4.000043 | C.I. Pigment Orange 36 |
CC(=O)C(N=NC1=CC=CC=C1C(F)(F)F)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 10,001 | 4 | 1 | 0 | 405.336 | 18 | 3 | CC(=O)C(N=NC1=CC=CC=C1C(F)(F)F)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 4.000043 | CERAPP_43831 |
CC(=O)C(N=NC1=CC=CC=C1C(O)=O)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 10,001 | 4 | 2 | 0 | 381.348 | 18 | 5 | CC(=O)C(N=NC1=CC=CC=C1C(O)=O)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 4.000043 | CERAPP_39074 |
CC(=O)C(N=NC1=CC=CC=C1OC)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 2,751 | 4 | 1 | 0 | 367.365 | 18 | 4 | CC(=O)C(N=NC1=CC=CC=C1OC)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 3.439491 | CERAPP_46599 |
CC(=O)C(N=NC1C=C(C=C(C=1)C(=O)OC)C(=O)OC)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 10,001 | 4 | 1 | 0 | 453.411 | 21 | 7 | CC(=O)C(N=NC1C=C(C=C(C=1)C(=O)OC)C(=O)OC)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 4.000043 | CERAPP_38805 |
CC(=O)C(N=NC1C=C(C=CC=1Cl)C(=O)NC1=CC(=CC=C1OC1C=CC(Cl)=CC=1)C(F)(F)F)C(=O)NC1=CC(C)=C(C=C1Cl)NC(=O)C(N=NC1C=C(C=CC=1Cl)C(=O)NC1=CC(=CC=C1OC1C=CC(Cl)=CC=1)C(F)(F)F)C(C)=O | 7,625 | 0 | 0 | 4 | 1,229.202 | 55 | 8 | CC(=O)C(N=NC1C=C(C=CC=1Cl)C(=O)NC1=CC(=CC=C1OC1C=CC(Cl)=CC=1)C(F)(F)F)C(=O)NC1=CC(C)=C(C=C1Cl)NC(=O)C(N=NC1C=C(C=CC=1Cl)C(=O)NC1=CC(=CC=C1OC1C=CC(Cl)=CC=1)C(F)(F)F)C(C)=O | 3.88224 | Benzamide, 3,3'-[(2-chloro-5-methyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)-2,1-diazenediyl]]bis[4-chloro-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]- |
CC(=O)C(N=NC1C=C(Cl)C(=CC=1Cl)C1C=C(Cl)C(=CC=1Cl)N=NC(C(=O)NC1=CC=C(C)C=C1C)C(C)=O)C(=O)NC1=CC=C(C)C=C1C | 3,475 | 0 | 0 | 2 | 754.502 | 36 | 4 | CC(=O)C(N=NC1C=C(Cl)C(=CC=1Cl)C1C=C(Cl)C(=CC=1Cl)N=NC(C(=O)NC1=CC=C(C)C=C1C)C(C)=O)C(=O)NC1=CC=C(C)C=C1C | 3.540955 | CERAPP_37218 |
CC(=O)C(N=NC1C=CC(=CC=1)C(=O)NC1C=CC(=CC=1)C(N)=O)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 6,251 | 2 | 1 | 0 | 499.487 | 25 | 5 | CC(=O)C(N=NC1C=CC(=CC=1)C(=O)NC1C=CC(=CC=1)C(N)=O)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 3.795949 | C.I. Pigment Yellow 181 |
CC(=O)C(N=NC1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 10,001 | 4 | 2 | 0 | 382.336 | 17 | 5 | CC(=O)C(N=NC1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 4.000043 | CERAPP_40952 |
CC(=O)C(N=NC1C=CC(=CC=1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1C=CC(C)=CC=1C)C(C)=O)C(=O)NC1C=CC(C)=CC=1C | 3,364 | 0 | 0 | 2 | 685.612 | 36 | 4 | CC(=O)C(N=NC1C=CC(=CC=1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1C=CC(C)=CC=1C)C(C)=O)C(=O)NC1C=CC(C)=CC=1C | 3.526856 | C.I. Pigment Yellow 13 |
CC(=O)C(N=NC1C=CC(=CC=1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1C=CC=CC=1)C(C)=O)C(=O)NC1C=CC=CC=1 | 3,504 | 1 | 0 | 2 | 629.504 | 32 | 4 | CC(=O)C(N=NC1C=CC(=CC=1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1C=CC=CC=1)C(C)=O)C(=O)NC1C=CC=CC=1 | 3.544564 | C.I. Pigment Yellow 12 |
CC(=O)C(N=NC1C=CC(=CC=1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1C=CC=CC=1C)C(C)=O)C(=O)NC1C=CC=CC=1C | 4,238 | 0 | 0 | 2 | 657.558 | 34 | 4 | CC(=O)C(N=NC1C=CC(=CC=1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1C=CC=CC=1C)C(C)=O)C(=O)NC1C=CC=CC=1C | 3.627161 | Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methylphenyl)-3-oxo- |
CC(=O)C(N=NC1C=CC(=CC=1[N+]([O-])=O)OC)C(=O)NC | 3,500 | 4 | 2 | 0 | 294.267 | 12 | 5 | CC(=O)C(N=NC1C=CC(=CC=1[N+]([O-])=O)OC)C(=O)NC | 3.544068 | null |
CC(=O)C(N=NC1C=CC(=CC=1[N+]([O-])=O)OC)C(=O)NC1C=CC=CC=1OC | 2,751 | 4 | 1 | 0 | 386.364 | 18 | 6 | CC(=O)C(N=NC1C=CC(=CC=1[N+]([O-])=O)OC)C(=O)NC1C=CC=CC=1OC | 3.439491 | Pigment Yellow 65 |
CC(=O)C(N=NC1C=CC(C)=CC=1[N+]([O-])=O)C(=O)NC1C=CC=CC=1 | 10,001 | 4 | 1 | 0 | 340.339 | 17 | 4 | CC(=O)C(N=NC1C=CC(C)=CC=1[N+]([O-])=O)C(=O)NC1C=CC=CC=1 | 4.000043 | C.I. Pigment Yellow 1 |
CC(=O)C(N=NC1C=CC=CC=1)C(=O)NC | 3,500 | 4 | 2 | 0 | 219.244 | 11 | 2 | CC(=O)C(N=NC1C=CC=CC=1)C(=O)NC | 3.544068 | null |
CC(=O)C(N=NC1C=CC=CC=1Cl)C(=O)NC | 3,500 | 4 | 3 | 0 | 253.689 | 11 | 2 | CC(=O)C(N=NC1C=CC=CC=1Cl)C(=O)NC | 3.544068 | null |
CC(=O)C(N=NC1C=CC=CC=1OCCOC1=CC(=CC=C1)N=NC(C(=O)NC1=CC2NC(=O)NC=2C=C1)C(C)=O)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 6,251 | 1 | 0 | 3 | 732.714 | 36 | 8 | CC(=O)C(N=NC1C=CC=CC=1OCCOC1=CC(=CC=C1)N=NC(C(=O)NC1=CC2NC(=O)NC=2C=C1)C(C)=O)C(=O)NC1=CC2NC(=O)NC=2C=C1 | 3.795949 | C.I. Pigment Yellow 180 |
CC(=O)C/N=C(O)/OC1C=C(C=CC=1)C(C)(C)C | 1,000 | 4 | 2 | 0 | 249.31 | 14 | 3 | CC(=O)C/N=C(O)/OC1C=C(C=CC=1)C(C)(C)C | 3 | null |
CC(=O)C1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)OC(=O)CC | 7,200 | 4 | 0 | 0 | 400.515 | 24 | 5 | CC(=O)C1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)OC(=O)CC | 3.857332 | null |
CC(=O)C1(Cl)CC1 | 400 | 1 | 2 | 0 | 118.563 | 5 | 1 | CC(=O)C1(Cl)CC1 | 2.60206 | Ethanone, 1-(1-chlorocyclopropyl)- |
CC(=O)C1(O)CC2C(C(C1)OC1CC(N)C(O)C(C)O1)=C(O)C1=C(C(=O)C3=CC=CC(OC)=C3C1=O)C=2O | 336 | 2 | 1 | 3 | 527.526 | 27 | 10 | CC(=O)C1(O)CC2C(C(C1)OC1CC(N)C(O)C(C)O1)=C(O)C1=C(C(=O)C3=CC=CC(OC)=C3C1=O)C=2O | 2.526339 | Daunorubicin |
CC(=O)C1(O)CC2C(C(C1)OC1CC(N)C(O)C(C)O1)=C(O)C1=C(C(=O)C3C=CC=C(OC)C=3C1=O)C=2O | 290 | 2 | 1 | 3 | 527.526 | 27 | 10 | CC(=O)C1(O)CC2C(C(C1)OC1CC(N)C(O)C(C)O1)=C(O)C1=C(C(=O)C3C=CC=C(OC)C=3C1=O)C=2O | 2.462398 | Daunomycin hydrochloride |
CC(=O)C1(O)CC2C(C(C1)OC1CC(N)C(O)C(C)O1)=C(O)C1=C(C(=O)C3C=CC=CC=3C1=O)C=2O | 5.43 | 3 | 1 | 0 | 497.5 | 26 | 9 | CC(=O)C1(O)CC2C(C(C1)OC1CC(N)C(O)C(C)O1)=C(O)C1=C(C(=O)C3C=CC=CC=3C1=O)C=2O | 0.7348 | Idarubicin |
CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC12C | 10,000 | 4 | 1 | 0 | 362.897 | 21 | 3 | CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC12C | 4 | Chlormadinone |
CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC12C | 2,751 | 4 | 2 | 0 | 328.452 | 21 | 3 | CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC12C | 3.439491 | 17-Hydroxypregna-4,9(11)-diene-3,20-dione |
CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | 3,500 | 4 | 2 | 0 | 330.468 | 21 | 3 | CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | 3.544068 | 17alpha-Hydroxyprogesterone |
CC(=O)C1=CC(=C(C(=C1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O | 750 | 4 | 2 | 0 | 309.322 | 14 | 5 | CC(=O)C1=CC(=C(C(=C1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O | 2.875061 | Ethanone, 1-[4-(dipropylamino)-3,5-dinitrophenyl]- |
CC(=O)C1=CC(=CC=C1)OC | 1,150 | 3 | 2 | 0 | 150.177 | 9 | 2 | CC(=O)C1=CC(=CC=C1)OC | 3.060698 | 3-Methoxyacetophenone |
CC(=O)C1=CC(OC)=C(C=C1)OCCCCN1CCN(CC1)C1C=CC=CC=1 | 573 | 4 | 0 | 0 | 382.504 | 23 | 3 | CC(=O)C1=CC(OC)=C(C=C1)OCCCCN1CCN(CC1)C1C=CC=CC=1 | 2.758155 | Su 14542 |
CC(=O)C1=CC2=C(C=C1)SC1=CC=CC=C1N2CCCN1CCC(CCO)CC1 | 390 | 4 | 0 | 0 | 410.583 | 24 | 2 | CC(=O)C1=CC2=C(C=C1)SC1=CC=CC=C1N2CCCN1CCC(CCO)CC1 | 2.591065 | Piperacetazine |
CC(=O)C1=CC2=C(C=C1CC)C(C)(C)CCC2(C)C | 260 | 4 | 1 | 0 | 258.405 | 18 | 1 | CC(=O)C1=CC2=C(C=C1CC)C(C)(C)CCC2(C)C | 2.414973 | Acetylethyltetramethyltetralin |
CC(=O)C1=CC2=CC=CC=C2O1 | 3,500 | 4 | 2 | 0 | 160.172 | 10 | 2 | CC(=O)C1=CC2=CC=CC=C2O1 | 3.544068 | Ethanone, 1-(2-benzofuranyl)- |
CC(=O)C1=CC2OC(=O)N(C)C=2C=C1 | 3,500 | 4 | 2 | 0 | 191.186 | 10 | 3 | CC(=O)C1=CC2OC(=O)N(C)C=2C=C1 | 3.544068 | 2(3H)-Benzoxazolone, 6-acetyl-3-methyl- |
CC(=O)C1=CC2OC(C)C(=O)N(C)C=2C=C1 | 3,500 | 4 | 2 | 0 | 219.24 | 12 | 3 | CC(=O)C1=CC2OC(C)C(=O)N(C)C=2C=C1 | 3.544068 | null |
CC(=O)C1=CC=C(C=C1)OC | 1,720 | 3 | 2 | 0 | 150.177 | 9 | 2 | CC(=O)C1=CC=C(C=C1)OC | 3.235528 | 4'-Methoxyacetophenone |
CC(=O)C1=CC=C(CC(C)C)C=C1 | 3,500 | 4 | 2 | 0 | 176.259 | 12 | 1 | CC(=O)C1=CC=C(CC(C)C)C=C1 | 3.544068 | Ethanone, 1-[4-(2-methylpropyl)phenyl]- |
CC(=O)C1=CC=C(Cl)S1 | 25 | 1 | 2 | 0 | 160.625 | 6 | 1 | CC(=O)C1=CC=C(Cl)S1 | 1.39794 | Ketone, 5-chloro-2-thienyl methyl |
CC(=O)C1=CC=CC2=CC=CC=C21 | 1,560 | 4 | 2 | 0 | 170.211 | 12 | 1 | CC(=O)C1=CC=CC2=CC=CC=C21 | 3.193125 | 1'-Acetonaphthone |
CC(=O)C1=CC=CC=C1O | 2,233 | 1 | 2 | 0 | 136.15 | 8 | 2 | CC(=O)C1=CC=CC=C1O | 3.348889 | 2-Hydroxyacetophenone |
CC(=O)C1=CC=CC=C1[N+]([O-])=O | 1,600 | 3 | 2 | 0 | 165.148 | 8 | 3 | CC(=O)C1=CC=CC=C1[N+]([O-])=O | 3.20412 | 2-Nitroacetophenone |
CC(=O)C1=CC=CC=N1 | 2,280 | 1 | 2 | 0 | 121.139 | 7 | 1 | CC(=O)C1=CC=CC=N1 | 3.357935 | 2-Acetylpyridine |
CC(=O)C1C(=O)C=C(C)OC1=O | 807 | 3 | 2 | 0 | 168.148 | 8 | 4 | CC(=O)C1C(=O)C=C(C)OC1=O | 2.906874 | Dehydroacetic acid |
CC(=O)C1C(C)=C(C(=C(C=1C)[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O | 8,750 | 4 | 2 | 0 | 294.307 | 14 | 5 | CC(=O)C1C(C)=C(C(=C(C=1C)[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O | 3.942008 | Musk ketone |
CC(=O)C1C=C(C(N)=O)C(O)=CC=1 | 1,700 | 4 | 2 | 0 | 179.175 | 9 | 3 | CC(=O)C1C=C(C(N)=O)C(O)=CC=1 | 3.230449 | 5-Acetylsalicylamide |
Subsets and Splits