Compound	Smiles	SH_1:Parental	SH_1:320X	SH_1:1280X	Annotation
Idarubicin	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O	12.088	17.753	10.017	
Vatalanib	C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4	451.75	1.2446	59.351	
Dexamethasone	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C	98.983	42.537	26.376	Glucocorticoids
Auranofin	CCP(CC)CC.CC(=O)OCC1C(C(C(C(O1)[S-])OC(=O)C)OC(=O)C)OC(=O)C.[Au+]	1023.4	1319.7	486.51	
Tretinoin		1045.1	4741.6	508.69	
Plicamycin		1473.6	113.17	92.2	
Vincristine		3.7353	4.0114	1.0921	
Vinblastine	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	4.0701	4.8629	2.3803	
Methylprednisolone	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O	994.77	94.022	66.829	Glucocorticoids
Mitoxantrone	C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	156.76	43.476	15.474	
Paclitaxel	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	3.1975	10.33	5.5315	Anit-Mitotic
Prednisolone	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O	2048.2	217.57	93.479	Glucocorticoids
Prednisone	CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C	704.03	10000	10000	Glucocorticoids
Patupilone	CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C	10.921	5.0339	6.9047	Anit-Mitotic
Docetaxel	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O	1.9918	5.2235	3.9313	Anit-Mitotic
Pentostatin	C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O	10000	1709	1402.7	
Cytarabine	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O	387.14	1306.5	27.134	Nucleoside Analogues
Etoposide		701.09	379.17	450.53	
Doxorubicin		48.698	112.97	93.933	
Valrubicin		216.1	414.85	313.6	
Sunitinib	CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C	133.71	283.21	98.024	
Ixabepilone	CC1CCCC2(C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C	473.55	458.74	376.61	Anit-Mitotic
Fludarabine	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F	6595.4	10000	100.73	Nucleoside Analogues
Decitabine	C1C(C(OC1N2C=NC(=NC2=O)N)CO)O	4587.7	1900.7	10000	Nucleoside Analogues
Alvocidib	CN1CCC(C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O	171.62	247.94	186.03	
Amonafide		2407.1	5149.5	2247.4	
Tipifarnib		952.98	924.93	116.38	
Pimasertib		5.3087	40.225	34.443	
Ponatinib	CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5	152.04	778.91	368.51	
Cediranib	CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCC5	1000	221.97	7.4783