smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@@H](O)[C@@H](OC(=O)CC[N+](=O)[O-])[C@@H](OC(=O)CC[N+](=O)[O-])[C@H]1OC(=O)CC[N+](=O)[O-]	ZINC000008214932	560206974	/nfs/dbraw/zinc/20/69/74/560206974.db2.gz	JMPKPWBLQUWFHQ-LGGLKNIISA-N	0	0	584.400	-2.351	1	5	in-vitro	KABFRN
O=C(CC[N+](=O)[O-])OC[C@@H]1O[C@H](O)[C@@H](OC(=O)CC[N+](=O)[O-])[C@@H](OC(=O)CC[N+](=O)[O-])[C@@H]1OC(=O)CC[N+](=O)[O-]	ZINC000017653936	561757054	/nfs/dbraw/zinc/75/70/54/561757054.db2.gz	JMPKPWBLQUWFHQ-FQJFOOTPSA-N	0	0	584.400	-2.351	1	5		KABFRN
NC(=O)CN(CC(N)=O)c1nc(-c2ccc3c(c2)Cc2cccc([N+](=O)[O-])c2-3)nc(N(CC(N)=O)CC(N)=O)n1	ZINC000026568650	561797684	/nfs/dbraw/zinc/79/76/84/561797684.db2.gz	KAYMCTYBKMTZAZ-UHFFFAOYSA-N	0	0	548.520	-1.428	1	5		KABFRN
CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C[C@H](O)[C@@H]1O)C(N)=O	ZINC000026671746	561812668	/nfs/dbraw/zinc/81/26/68/561812668.db2.gz	LBQDRFPSYFAQIN-KQSVRIFWSA-N	0	0	579.475	-2.811	1	5		KABFRN
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	ZINC000028015215	561897180	/nfs/dbraw/zinc/89/71/80/561897180.db2.gz	JUIMXVNWGFNXSW-ZJZGAYNASA-N	0	0	655.665	-1.160	1	5		KABFRN
NC(=[NH2+])N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(N)=O	ZINC000028086024	561898995	/nfs/dbraw/zinc/89/89/95/561898995.db2.gz	FDDZFNBQYHLLKZ-ZJZGAYNASA-N	0	0	697.706	-1.636	1	5		KABFRN
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CNC(=O)[C@H](CCS(=O)(=O)[O-])NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	ZINC000028096761	561901004	/nfs/dbraw/zinc/90/10/04/561901004.db2.gz	MTCUKLVDDTXFGL-ZJZGAYNASA-N	0	0	691.720	-1.747	1	5		KABFRN
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CNC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	ZINC000028097390	561901110	/nfs/dbraw/zinc/90/11/10/561901110.db2.gz	MPVNVZOTNVAAFV-MLCQCVOFSA-N	0	0	677.693	-2.137	1	5		KABFRN
CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000028571654	561939390	/nfs/dbraw/zinc/93/93/90/561939390.db2.gz	JKUQHUURVWCQTA-JJIVMWMYSA-N	0	0	589.503	-1.690	1	5		KABFRN
CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000028572011	561939748	/nfs/dbraw/zinc/93/97/48/561939748.db2.gz	ZLAMHBKEMPPCED-JJIVMWMYSA-N	0	0	589.503	-1.690	1	5		KABFRN
CC(=O)N[C@H]1[C@H](OCCN(C)C(=O)Cn2ccnc2[N+](=O)[O-])O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000029131799	562003137	/nfs/dbraw/zinc/00/31/37/562003137.db2.gz	JNFPARHDLYEBSS-QNDFHXLGSA-N	0	0	557.513	-1.078	1	5		KABFRN
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@@H](O)[C@H](OC(=O)CC[N+](=O)[O-])[C@@H](OC(=O)CC[N+](=O)[O-])[C@@H]1OC(=O)CC[N+](=O)[O-]	ZINC000038139374	562062617	/nfs/dbraw/zinc/06/26/17/562062617.db2.gz	JMPKPWBLQUWFHQ-LUAGPVBASA-N	0	0	584.400	-2.351	1	5		KABFRN
CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000049888898	562691537	/nfs/dbraw/zinc/69/15/37/562691537.db2.gz	KIPSUIBFFXPQTO-PSAABXEMSA-N	0	0	654.634	-3.949	1	5		KABFRN
O=[N+]([O-])C(F)(CN(COCN(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	ZINC000082191508	562742722	/nfs/dbraw/zinc/74/27/22/562742722.db2.gz	QGDGMWWETZZZOC-UHFFFAOYSA-N	0	0	620.251	-1.771	1	5		KABFRN
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O	ZINC000095557959	562762268	/nfs/dbraw/zinc/76/22/68/562762268.db2.gz	KJMAPQFBQRLXSI-JMZWVCJUSA-N	0	0	827.893	-1.365	1	5		KABFRN
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O	ZINC000095557986	562762292	/nfs/dbraw/zinc/76/22/92/562762292.db2.gz	LPOZGNQQHQOCOJ-GPZFAZAFSA-N	0	0	813.866	-1.755	1	5		KABFRN
CO[C@H]1[C@@H](OC(=O)[C@@H](C)c2ccc([N+](=O)[O-])cc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)N[C@H]2CCC[C@@H](C)NC2=O)=C[C@H](O)[C@@H]1O)C(N)=O	ZINC000095610968	562784701	/nfs/dbraw/zinc/78/47/01/562784701.db2.gz	NXEJONMXULTFKK-CBLRVHEUSA-N	0	0	760.710	-1.921	1	5		KABFRN
CO[C@H]1[C@@H](OC(=O)[C@H](C)c2ccc([N+](=O)[O-])cc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)N[C@H]2CCC[C@@H](C)NC2=O)=C[C@H](O)[C@@H]1O)C(N)=O	ZINC000095610969	562784725	/nfs/dbraw/zinc/78/47/25/562784725.db2.gz	NXEJONMXULTFKK-ZUWSTTEJSA-N	0	0	760.710	-1.921	1	5		KABFRN
O=C(Cc1ccc([N+](=O)[O-])cc1)NCC(CNC(=O)Cc1ccc([N+](=O)[O-])cc1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000103269532	562822773	/nfs/dbraw/zinc/82/27/73/562822773.db2.gz	UBIHBPGKTMFBDP-CPSSSWKVSA-N	0	0	578.531	-1.294	1	5		KABFRN
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNS(=O)(=O)c1ccc(C(=O)[O-])cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O	ZINC000169307664	562853904	/nfs/dbraw/zinc/85/39/04/562853904.db2.gz	YLPDLZXXTDSSIL-HCUBDLJJSA-O	0	0	700.836	-1.978	1	5		KABFRN
Cc1ccc(C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCCO)C(C)C)[C@@H](C)O)c2nc3c(C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCCO)C(C)C)[C@@H](C)O)c(N)c(=O)c(C)c-3oc12	ZINC000169324052	562857285	/nfs/dbraw/zinc/85/72/85/562857285.db2.gz	RAIQHNHHZCJBQS-JCKQNYJESA-N	0	0	814.894	-2.051	1	5		KABFRN
CC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O)OC(C)=O	ZINC000169627014	717156505	/nfs/dbraw/zinc/15/65/05/717156505.db2.gz	QZORWBUMKOFURR-TYENPDHQSA-O	0	0	504.446	-1.855	1	5		KABFRN
CC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O)OC(C)=O	ZINC000169627015	717156483	/nfs/dbraw/zinc/15/64/83/717156483.db2.gz	QZORWBUMKOFURR-NKXHUJMZSA-O	0	0	504.446	-1.855	1	5		KABFRN
CC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)OC(C)=O	ZINC000169627016	717156500	/nfs/dbraw/zinc/15/65/00/717156500.db2.gz	QZORWBUMKOFURR-PDCGBLAGSA-O	0	0	504.446	-1.855	1	5		KABFRN
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CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)C[N@@+](C)([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC3)C1	ZINC000299843484	562889023	/nfs/dbraw/zinc/88/90/23/562889023.db2.gz	SGEBYLVLDVGYQI-KXOLSSFKSA-O	0	0	725.201	-1.303	1	5		KABFRN
CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)C[N@+](C)([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC3)C1	ZINC000299843486	562889041	/nfs/dbraw/zinc/88/90/41/562889041.db2.gz	SGEBYLVLDVGYQI-VVHWPJNUSA-O	0	0	725.201	-1.303	1	5		KABFRN
CN(C)[N+](O)=NOc1cc(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000473110131	562898528	/nfs/dbraw/zinc/89/85/28/562898528.db2.gz	VHQYQOGCDIRNLI-UWVGGRQHSA-O	0	0	577.509	-1.473	1	5		KABFRN
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@@](O)(C3=C[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H](O)S3)C3=C[C@H](O)[C@H](O)S3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000473234938	562904571	/nfs/dbraw/zinc/90/45/71/562904571.db2.gz	HVYJSKYZSWTFRS-ISROMKDESA-O	0	0	749.863	-2.744	1	5		KABFRN
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