smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]CC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1	ZINC000003781623	561682393	/nfs/dbraw/zinc/68/23/93/561682393.db2.gz	GERNFWKTMKWULM-UHFFFAOYSA-N	1	0	505.617	4.736	10	30	investigational	KJEERO
N#CC(CC[NH+]1CCC(C(=O)ON2C(=O)CCC2=O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1	ZINC000008214544	561705157	/nfs/dbraw/zinc/70/51/57/561705157.db2.gz	FTOLAXZXUUHQQX-UHFFFAOYSA-N	1	0	521.617	4.527	10	30	in-man	KJEERO
O=C(CN1CC[n+]2c(C34CC5CC(CC(C5)C3)C4)csc21)c1ccc(I)cc1	ZINC000020457435	553653688	/nfs/dbraw/zinc/65/36/88/553653688.db2.gz	DCSYGRMCAOJYHJ-UHFFFAOYSA-N	1	0	505.445	4.963	10	30		KJEERO
C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1	ZINC000053295296	562697325	/nfs/dbraw/zinc/69/73/25/562697325.db2.gz	JNSKQYZFEVKYDB-UVMMSNCQSA-N	1	0	590.721	4.720	10	30	in-vivo	KJEERO
CCCCCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OC(C)(C)C	ZINC000071788045	553637494	/nfs/dbraw/zinc/63/74/94/553637494.db2.gz	BZEBXOGBJYKYFU-GOTSBHOMSA-N	1	0	539.762	4.598	10	30		KJEERO
C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H]([NH3+])C(C)C)[C@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@@H]2C)[C@@H](C)[C@@H]1O	ZINC000077320005	553665523	/nfs/dbraw/zinc/66/55/23/553665523.db2.gz	LLYYNOVSVPBRGV-LHBBMHTMSA-N	1	0	564.833	4.504	10	30	in-vitro	KJEERO
C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H]([NH3+])C(C)C)[C@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000077320007	553665367	/nfs/dbraw/zinc/66/53/67/553665367.db2.gz	LLYYNOVSVPBRGV-LWVOSLLHSA-N	1	0	564.833	4.504	10	30	in-vitro	KJEERO
C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H]([NH3+])C(C)C)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@@H]2C)[C@@H](C)[C@@H]1O	ZINC000100525796	554409827	/nfs/dbraw/zinc/40/98/27/554409827.db2.gz	LLYYNOVSVPBRGV-YZMOAOIFSA-N	1	0	564.833	4.504	10	30	in-man	KJEERO
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](F)[C@@H]2OP([NH3+])OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1	ZINC000150657930	571527170	/nfs/dbraw/zinc/52/71/70/571527170.db2.gz	CCWQNSIALJQUHV-MPONISAVSA-N	1	0	705.680	4.964	10	30		KJEERO
CC[NH+](CC)CCOc1ccc(C(N=Nc2nc(C)c(C)s2)N=Nc2ccc(S(N)(=O)=O)cc2)cc1	ZINC000252489371	572261543	/nfs/dbraw/zinc/26/15/43/572261543.db2.gz	JPMXIKJYDFQPML-GDQUCBNOSA-N	1	0	529.692	4.686	10	30		KJEERO
C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C(N6CCOCC6)=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1	ZINC000605692296	717185449	/nfs/dbraw/zinc/18/54/49/717185449.db2.gz	QFPBHOJKCUAMIE-KRJYAXRVSA-N	1	0	525.754	4.741	10	30		KJEERO