sm_name	sm_lincs_id	sm_alternative_name	sm_pubchem_cid	sm_inchi_parent	sm_inchi_key_parent	sm_smiles_parent	sm_center_name	sm_center_canonical_id	sm_center_batch_id	sm_provider_name	sm_provider_catalog_id	sm_provider_batch_id	sm_salt	sm_smiles_batch	sm_inchi_batch	sm_inchi_key_batch	sm_molecular_mass	sm_purity	sm_purity_method	sm_aqueous_solubility	sm_logp	sm_alternative_id	sm_relevant_citations	sm_comments	sm_chebi_id
Afatinib	LSM-43226	Afatinib; Gilotrif; Giotrif; BIBW2992; BIBW-2992; BIBW2992-MA2; AFATINIB (BIBW2992); Afatinib Dimaleate	10184653	InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1	ULXXDDBFHOBEHA-CWDCEQMOSA-N	CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4	DToxS	Afatinib	AFA	Aldrich Market Select	MFCD12407405	244500168					485.16299562								61390, 76003
Axitinib	LSM-43191	Inlyta; Axitinib; AG-13736; AG-013736	6450551	InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+	RITAVMQDGBJQJZ-FMIVXFBMSA-N	CNC(=O)c1ccccc1Sc2ccc3c(\C=C\c4ccccn4)n[nH]c3c2	DToxS	Axitinib	AXI	Aldrich Market Select	MFCD09837898	243596567					386.120131926								66910
Bosutinib	LSM-1190	Bosulif; Bosutinib; SKI-606; BOSUTINIB (SKI-606); Bosutinib Monohydrate	5328940	InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)	UBPYILGKFZZVDX-UHFFFAOYSA-N	COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl	DToxS	Bosutinib	BOS	Aldrich Market Select	MFCD07367846	243290248					529.164745258								39112
Cabozantinib	LSM-1195	Cabozantinib; Cometriq; Cabometyx; XL-184; BMS-907351; Cabozantinib (xl184, bms-907351); Cabozantinib S-Malate	25102847	InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)	ONIQOQHATWINJY-UHFFFAOYSA-N	COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3)c2cc1OC	DToxS	Cabozantinib	CAB	Aldrich Market Select	MFCD20926324	361175860					501.169999098								72317, 72319
Dabrafenib	LSM-6303	Dabrafenib; Tafinlar; GSK2118436A; GSK2118436B; Dabrafenib (gsk2118436); Dabrafenib Mesylate; Methane Sulfonate Salt	44462760	InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)	BFSMGDJOXZAERB-UHFFFAOYSA-N	CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)c4ccnc(N)n4	DToxS	Dabrafenib	DAB	Aldrich Market Select	MFCD17215684	311300252					519.10105091								75045, 75048
Dasatinib	LSM-1020	Sprycel; Dasatinib; BMS-354825; BMS-354825-03	3062316	InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)	ZBNZXTGUTAYRHI-UHFFFAOYSA-N	Cc1nc(Nc2ncc(s2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4	DToxS	Dasatinib	DAS	Aldrich Market Select	MFCD11046566	243846111					487.155721542								49375
Erlotinib	LSM-1097	Erlotinib; Tarceva; R-1415; OSI-774; RG-1415; CP-358774; RO-508231; CP-35877401; CP-358774-01; Erlotinib hcl (osi-744); Erlotinib HCl	176870	InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	AAKJLRGGTJKAMG-UHFFFAOYSA-N	COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC	DToxS	Erlotinib	ERL	Aldrich Market Select	MFCD02089651	243014962					393.168856246								114785, 53509
Estradiol	LSM-2421	17B-Estradiol; 17 Alpha estradiol; Alfatradiol; Divigel; Elestrin; Esclim; Estradiol; Estrasorb; Evamist; Gynodiol; Aquagen; Gynogen; Oestradiol; Minivelle; Alora; Climara; Estrace; Estring; Innofem; Vagifem; Vivelle; Elestrim; Estrogel; Fempatch; Gvnodiol; Gynergon; Menostar; Agofollin; Estraderm; Destradiol; Gynoestryl; Dihydrotheelin; Dihydroxyestrin; Zumenon; Bedol; Sandrena; EVOREL 50; EVOREL 75; EVOREL 25; VAGIFEM 8; EVOREL 100; VAGIFEM 18; MENORING 50; FEMSEVEN 75; FEMATRIX 80; FEMATRIX 40; MENOREST 75; MENOREST 50; FEMSEVEN 50; FEMSEVEN 100; MENOREST 37.5; DERMESTRIL 25; DERMESTRIL 50; DERMESTRIL 100; ESTRADERM MX 50; ESTRADERM MX 75; ESTRADERM MX 25; ESTRADERM MX 100; ESTRADERM TTS 50; ESTRADERM TTS 25; ESTRADIOL-17 BETA; ESTRADERM TTS 100; ELLESTE SOLO MX 40; ELLESTE SOLO MX 80; DERMESTRIL SEPTEM 50; DERMESTRIL SEPTEM 75; DERMESTRIL SEPTEM 25; Depo-Estradiol; E-Cypionate; Climara PRO; Vivelle-DOT; Estradiol Hemihydrate; Adgyn Estro; Elleste SOLO; Progynova TS; ?-Estradiol; B-Estradiol; Beta-Estradiol	5757	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	VOXZDWNPVJITMN-ZBRFXRBCSA-N	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O	DToxS	Estradiol	EST	Sigma Aldrich	PHR1353-1G	LRAA1172					272.177630008								16469
Gefitinib	LSM-1098	Iressa; Gefitinib; ZD1839; ZD-1839	123631	InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)	XGALLCVXEZPNRQ-UHFFFAOYSA-N	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4	DToxS	Gefitinib	GEF	Aldrich Market Select	MFCD04307832	243174589					446.152096578								49668
Imatinib	LSM-1023	Gleevec; Glivec; Imatinib; STI-571; IMATINIB (STI571); IMATINIB (3524741); Imatinib Mesylate; Imatinib Mesilate	5291	InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)	KTUFNOKKBVMGRW-UHFFFAOYSA-N	CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1	DToxS	Imatinib	IMA	Aldrich Market Select	MFCD05662257	243199939					493.259008682								31690, 45783
Lapatinib	LSM-1051	Tykerb; Lapatinib; Tyverb; GW-2016; GW-572016; GW572016F; Lapatinib (gw-572016) ditosylate; Lapatinib Ditosylate Monohydrate; Lapatinib Ditosylate	208908	InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)	BCFGMOOMADDAQU-UHFFFAOYSA-N	CS(=O)(=O)CCNCc1oc(cc1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2	DToxS	Lapatinib	LAP	Aldrich Market Select	MFCD09264194	243482004					580.134731952								49603
Nilotinib	LSM-1099	Nilotinib; Tasigna; AMN-107; NILOTINIB (AMN-107); Nilotinib Hydrochloride Monohydrate	644241	InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)	HHZIURLSWUIHRB-UHFFFAOYSA-N	Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F	DToxS	Nilotinib	NIL	Aldrich Market Select	MFCD09833716	243590611					529.183792994								52172
Pazopanib	LSM-1114	Votrient; Pazopanib; GW786034; GW786034B; Pazopanib HCl; Pazopanib Hydrochloride	10113978	InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)	CUIHSIWYWATEQL-UHFFFAOYSA-N	CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3	DToxS	Pazopanib	PAZ	Aldrich Market Select	MFCD12546138	244125720					437.163393736								71217, 71219
Ponatinib	LSM-1151	Ponatinib; Iclusig; AP24534; AP-24534; AP-24534 HCL; Ponatinib HCl	24826799	InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)	PHXJVRSECIGDHY-UHFFFAOYSA-N	CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F)CC1	DToxS	Ponatinib	PON	Aldrich Market Select	MFCD17215203	311299417					532.219844144								78543
Prednisolone	LSM-24954	Servisone; Cortalone; Desowen; Meticortelone; Prednisolone; Prelone; Tridesilon; Verdeso; Hydeltra; Sterane; Scheriproct; Pevanti; Dekotil; Deltalone; Precortisyl; Deltacortril; Dilacort; Delta-Cortef; Fernisolone-P; Hydeltra-TBA; Meti-DERM; Neo-Delta-Cortef; Poly-PRED; Pred-G; Precortisyl FTE	5755	InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1	OIGNJSKKLXVSLS-VWUMJDOOSA-N	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	DToxS	Prednisolone	PRE	Sigma Aldrich	P6004-1G	MKBQ9280V					360.193673996								8378
Regorafenib	LSM-1226	Stivarga; Regorafenib; BAY-73-4506; BAY-734506 MONOHYDRATE; Regorafenib (bay 73-4506)	11167602	InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)	FNHKPVJBJVTLMP-UHFFFAOYSA-N	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1	DToxS	Regorafenib	REG	Aldrich Market Select	MFCD16038047	293012533					482.07688089								68647
Ruxolitinib	LSM-1139	Jakafi; Ruxolitinib; Jakavi; INCB018424; INCB-018424; INCB-018424 SALT; Incb018424(ruxolitinib); Ruxolitinib (incb018424); Ruxolitinib Phosphate	25126798	InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1	HFNKQEVNSGCOJV-OAHLLOKOSA-N	N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34	DToxS	Ruxolitinib	RUX	Aldrich Market Select	MFCD12031592	244322445					306.159294636								66917, 66919
Sorafenib	LSM-1008	[11C]-Sorafenib; Nexavar; Sorafenib; BAY-439006; BAY-54-9085; BAY-43-9006; Sorafenib Tosylate	216239	InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)	MLDQJTXFUGDVEO-UHFFFAOYSA-N	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1	DToxS	Sorafenib	SOR	Selleck	S1040	S104002					464.086302722								50924, 50928
Sunitinib	LSM-42800	Sutent; Sunitinib; SU-11248; Sunitinib Malate; Sunitinib Malate (Sutent)	5329102	InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	WINHZLLDWRZWRT-ATVHPVEESA-N	CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c1C	DToxS	Sunitinib	SUN	Sigma Aldrich	PZ0012-25MG	030M4706V					398.211804344								38940
Tofacitinib	LSM-1227	550; Tasocitinib; Tofacitinib; Xeljanz; CP-690; CP-690550; CP-690550-10; Tasocitinib Citrate; Tofacitinib Citrate	9926791	InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	UJLAWZDWDVHWOW-YPMHNXCESA-N	C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N	DToxS	Tofacitinib	TOF	Sigma Aldrich	PZ0017-25MG	06ZM4704V					312.16985932								71197, 71200
Trametinib	LSM-1143	Trametinib; Mekinist; GSK1120212; GSK-1120212; GSK1120212B; Trametinib Dimethyl Sulfoxide	11707110	InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)	LIRYPHYGHXZJBZ-UHFFFAOYSA-N	CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)c5cccc(NC(=O)C)c5)C	DToxS	Trametinib	TRA	Aldrich Market Select	MFCD21609250	369645420					615.077875466								75991, 75998
Vandetanib	LSM-1199	Caprelsa; Zactima; Vandetanib; ZD-64; ZD-6474; GNF-PF-2188; TCMDC-123476; VANDETANIB (ZD6474)	3081361	InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)	UHTHHESEBZOYNR-UHFFFAOYSA-N	COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4	DToxS	Vandetanib	VAN	Aldrich Market Select	MFCD07772346	243310720					474.106666848								49960
