Cytotoxicity Raw Results (selection of cytotoxic compounds)

CompoundSelectionTable

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molregno	canonical_smiles	mw_freebase	alogp	hba	hbd	psa	rtb	num_ro5_violations	acd_most_apka	acd_most_bpka	acd_logp	acd_logd	molecular_species	aromatic_rings	heavy_atoms	num_alerts	qed_weighted	full_molformula	hba_lipinski	hbd_lipinski	num_lipinski_ro5_violations	AvgCytotoxScore	AvgChemBlScore	AvgCytotoxPredictionScore	CountOfCytotoxScores	CountOverallChemblScores	CountRFRegressionScores	CountOfUniqueTargets	CountOfUniqueAssays

molregno	canonical_smiles	mw_freebase	alogp	hba	hbd	psa	rtb	num_ro5_violations	acd_most_apka	acd_most_bpka	acd_logp	acd_logd	molecular_species	aromatic_rings	heavy_atoms	num_alerts	qed_weighted	full_molformula	hba_lipinski	hbd_lipinski	num_lipinski_ro5_violations	AvgCytotoxScore	AvgChemBlScore	AvgCytotoxPredictionScore	CountOfCytotoxScores	CountOverallChemblScores	CountRFRegressionScores	CountOfUniqueTargets	CountOfUniqueAssays
554589	COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C	869.85	2.52	17	4	248.97	17	2	10.34	4.96	2.63	2.63	NEUTRAL	1	61	2	0.13	C41H53F2NO17	18	4	1	9.102	8.9271428571429	8.1225088102439	7	7	7	1	4
556327	COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C	874.27	3.2	16	4	239.74	16	2	10.34	4.96	2.88	2.88	NEUTRAL	1	60	2	0.14	C40H50ClF2NO16	17	4	1	9.39	9.3685714285714	8.5839861359791	7	7	7	1	4
560114	COc1ccc2c(c[nH]c2c1I)C(=O)c3cc(OC)c(OC)c(OC)c3	467.25	4.04	5	1	69.78	6	0	13.83	4.96	3.84	3.84	NEUTRAL	3	26	2	0.44	C19H18INO5	6	1	0	9.8266666666667	7.8305310271851	7.4476618590829	7	7	7	1	4
563332	CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C	885.87	3.04	16	4	239.74	17	2	10	4.96	4.07	4.07	NEUTRAL	1	62	2	0.13	C42H54F3NO16	17	4	1	9.264	9.1485714285714	8.9328645104876	7	7	7	1	4
566918	CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C	872.3	3.23	15	4	230.51	16	2	10.34	4.96	3.54	3.54	NEUTRAL	1	60	2	0.14	C41H52ClF2NO15	16	4	1	9.18	9.0728571428571	8.7800109717488	7	7	7	1	4
556326	COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C	857.82	2.74	16	4	239.74	16	2	10.34	4.96	1.97	1.97	NEUTRAL	1	60	2	0.14	C40H50F3NO16	17	4	1	9.086	8.9142857142857	7.8134202176078	7	7	7	1	4
559812	COc1cccc(c1)C(=O)O[C@H]2[C@H]3[C@@](C)([C@@H](O)C[C@H]4OC[C@@]34OC(=O)C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F	871.84	2.37	16	4	239.74	16	2	10	4.96	3.56	3.56	NEUTRAL	1	61	2	0.14	C41H52F3NO16	17	4	1	9.058	9.0242857142857	9.0505713528888	7	7	7	1	4
483219	CO[C@H]1c2nc3C[C@@H]4CC[C@H]5C6=CC[C@@H]7[C@H](C)[C@@]8(OC[C@]67C(=O)C[C@]5(O)[C@@]4(C)Cc3nc2C[C@@H]9CC[C@@H]%10[C@H](C[C@@H](O)[C@@]%11(C)C%10=C[C@@H]%12O[C@]%13(O[C@](C)(CO)C[C@H]%13O)[C@@H](C)[C@]%11%12O)[C@@]19C)OC(C)(C)C[C@H]8O	957.2	2.25	14	6	210.37	2	3	13.32	1.45	2.43	2.43	NEUTRAL	1	69	1	0.24	C55H76N2O12	14	6	2	8.6445250160392	8.730558384788	8.5438161055242	7	7	7	1	6
563333	CN(C)C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(c4)N=[N+]=[N-])[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C	911.87	3.28	17	4	283.51	16	2	10	4.96	3.93	3.93	NEUTRAL	1	64	5	0.06	C41H52F3N5O15	20	4	1	9.206	9.0542857142857	8.5221108593431	7	7	7	1	4
482681	CO[C@H]1c2nc3C[C@@H]4CC[C@@H]5[C@H](C[C@@H](O)[C@@]6(C)C5=C[C@@H]7O[C@]8(O[C@](C)(CO)C[C@H]8O)[C@@H](C)[C@]67O)[C@@]4(C)Cc3nc2C[C@@H]9CC[C@@H]%10[C@H](CC(=O)[C@]%11%12CO[C@@]%13(OC(C)(C)C[C@H]%13O)[C@@H](C)[C@H]%11CC=C%10%12)[C@@]19C	941.2	3.13	13	5	190.14	2	2	13.45	1.69	5.81	5.81	NEUTRAL	1	68	1	0.27	C55H76N2O11	13	5	1	7.7593191383145	7.9661792885615	7.3728270763948	7	7	7	1	6

Showing 1 to 10 of 158 entries

Compounds with a predicted cytotox score >7.4 in more than 6 occassions