smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCCN	ZINC000013492684	562990766	/nfs/dbraw/zinc/99/07/66/562990766.db2.gz	FHUQJXVVSIBATN-QFIPXVFZSA-N	1	3	448.652	2.861	1	0		IFAFHO
N[C@H](CCC[NH3+])C(=O)N[C@H](CCc1ccccc1)[C@H](O)c1nc2cc(Cl)ccc2o1	ZINC000013587014	562995597	/nfs/dbraw/zinc/99/55/97/562995597.db2.gz	NQPNCKRXCCBBET-HLIPFELVSA-N	1	3	430.936	2.698	1	0		IFAFHO
COC[C@H]1CC[N@H+](Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn32)C1	ZINC000015066233	563017590	/nfs/dbraw/zinc/01/75/90/563017590.db2.gz	BKDPLGGLXKNPRI-FQEVSTJZSA-N	1	3	439.604	2.893	3	0		IFAFHO
COC[C@H]1CC[N@@H+](Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn32)C1	ZINC000015066233	563017591	/nfs/dbraw/zinc/01/75/91/563017591.db2.gz	BKDPLGGLXKNPRI-FQEVSTJZSA-N	1	3	439.604	2.893	3	0		IFAFHO
CCNC(=O)N(CCC[NH+](C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]2N(C)C1	ZINC000034800941	563087367	/nfs/dbraw/zinc/08/73/67/563087367.db2.gz	XEMCUJCVRDSIHH-YFVAEKQCSA-N	1	3	425.577	2.638	1	0		IFAFHO
CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCCN	ZINC000013492675	562990792	/nfs/dbraw/zinc/99/07/92/562990792.db2.gz	BUCWZDOCJZKCPQ-QFIPXVFZSA-N	1	3	434.625	2.615	1	0		IFAFHO
CN(CCN(C)CC[NH+]1CCCC1)CCN(C)C(=O)Cc1ccc(Cl)c(Cl)c1	ZINC000019360946	563022746	/nfs/dbraw/zinc/02/27/46/563022746.db2.gz	GHRJGIRGSVEHBA-UHFFFAOYSA-N	1	3	429.436	2.954	1	0		IFAFHO
COC(=O)[C@H](Cc1cn(SC(C)(C)C)c2ccccc12)NC(=O)[C@H](N)CCCC[NH3+]	ZINC000029401286	563079329	/nfs/dbraw/zinc/07/93/29/563079329.db2.gz	AGEVNELQBRAQOC-MSOLQXFVSA-N	1	3	434.606	2.593	1	0		IFAFHO
C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C1CCCCC1	ZINC000082149892	563173112	/nfs/dbraw/zinc/17/31/12/563173112.db2.gz	IELLGYJMVPHBIT-TZYHBYERSA-N	1	3	446.611	2.622	1	0		IFAFHO
NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN23)c(F)c1F	ZINC000096941632	563200296	/nfs/dbraw/zinc/20/02/96/563200296.db2.gz	OKXBXPCSCCLAKO-BOSXTWCSSA-N	1	3	442.441	2.708	1	0		IFAFHO
C[C@@H]1CN=C(c2cccc(-c3nc(-c4cccc(C5=[NH+]C[C@@H](C)N5)c4)nc(N(C)C)n3)c2)N1	ZINC000001658584	562924117	/nfs/dbraw/zinc/92/41/17/562924117.db2.gz	LSOOPBQGBGIZBP-HZPDHXFCSA-N	1	3	440.555	2.748	1	0		IFAFHO
COC[C@@H]1CC[N@H+](Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn32)C1	ZINC000015066232	563017454	/nfs/dbraw/zinc/01/74/54/563017454.db2.gz	BKDPLGGLXKNPRI-HXUWFJFHSA-N	1	3	439.604	2.893	3	0		IFAFHO
COC[C@@H]1CC[N@@H+](Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn32)C1	ZINC000015066232	563017455	/nfs/dbraw/zinc/01/74/55/563017455.db2.gz	BKDPLGGLXKNPRI-HXUWFJFHSA-N	1	3	439.604	2.893	3	0		IFAFHO
CC(C)C[NH+](CCCN1CCN(CCCNc2ncnc3[nH]cnc32)CC1)CC(C)C	ZINC000027211590	563041081	/nfs/dbraw/zinc/04/10/81/563041081.db2.gz	UICAFCUSJUHCJA-UHFFFAOYSA-N	1	3	430.645	2.777	1	0		IFAFHO
CC(C)(C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCCN	ZINC000027651893	563045242	/nfs/dbraw/zinc/04/52/42/563045242.db2.gz	FHUQJXVVSIBATN-JOCHJYFZSA-N	1	3	448.652	2.861	1	0		IFAFHO
CS(=O)(=O)N(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C1CCN(c2ccncc2)CC1	ZINC000028714168	563063167	/nfs/dbraw/zinc/06/31/67/563063167.db2.gz	WLZJGOSYPPZPHE-UHFFFAOYSA-N	1	3	437.569	2.949	1	0		IFAFHO
COC(=O)[C@@H](Cc1cn(SC(C)(C)C)c2ccccc12)NC(=O)[C@H](N)CCCC[NH3+]	ZINC000029401283	563079381	/nfs/dbraw/zinc/07/93/81/563079381.db2.gz	AGEVNELQBRAQOC-QZTJIDSGSA-N	1	3	434.606	2.593	1	0		IFAFHO
CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC[NH+](C)C)c4)[nH]n3)cc2)CC1	ZINC000066102917	563158581	/nfs/dbraw/zinc/15/85/81/563158581.db2.gz	QAQWPWFBJVAUGI-UHFFFAOYSA-N	1	3	432.572	2.787	1	0		IFAFHO
NC(=O)C1CCN(Cc2ccc(OCCC[NH+]3CCC(Cc4c[nH]cn4)CC3)cc2)CC1	ZINC000028570807	563059165	/nfs/dbraw/zinc/05/91/65/563059165.db2.gz	XRGYDLMRCYFETA-UHFFFAOYSA-N	1	3	439.604	2.831	1	0		IFAFHO
CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCCN	ZINC000027563550	563044415	/nfs/dbraw/zinc/04/44/15/563044415.db2.gz	BUCWZDOCJZKCPQ-JOCHJYFZSA-N	1	3	434.625	2.615	1	0		IFAFHO
C[C@H]1CC[C@@H]2[C@H](CN3CCCCC3)C(=O)O[C@@H]2[C@]2(C)C(=O)C[C@H]([NH+]3CCCCC3)[C@]12O	ZINC000005882842	562945241	/nfs/dbraw/zinc/94/52/41/562945241.db2.gz	OHHTTZSMJOEEAZ-FPZPIZDDSA-N	1	3	432.605	2.625	1	0		IFAFHO
O=C1c2ccccc2S(=O)(=O)N1CCCC[NH+]1C[C@H]2CN(Cc3ccccc3)C[C@@H]2C1	ZINC000025982082	563027969	/nfs/dbraw/zinc/02/79/69/563027969.db2.gz	VPXOYTUYUSWRNP-SFTDATJTSA-N	1	3	439.581	2.675	1	0		IFAFHO
N[C@H](CCC[NH3+])C(=O)N(CCC(=O)Nc1cnc2ccccc2c1)CCc1ccccc1	ZINC000013587005	562995589	/nfs/dbraw/zinc/99/55/89/562995589.db2.gz	SMZCMJNRQPJCQL-JOCHJYFZSA-N	1	3	433.556	2.701	1	0		IFAFHO
O=C1c2ccccc2S(=O)(=O)N1CCCC[N@H+]1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1	ZINC000025982073	563027995	/nfs/dbraw/zinc/02/79/95/563027995.db2.gz	VPXOYTUYUSWRNP-OYRHEFFESA-N	1	3	439.581	2.675	1	0		IFAFHO
O=C1c2ccccc2S(=O)(=O)N1CCCC[N@@H+]1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1	ZINC000025982073	563027996	/nfs/dbraw/zinc/02/79/96/563027996.db2.gz	VPXOYTUYUSWRNP-OYRHEFFESA-N	1	3	439.581	2.675	1	0		IFAFHO
N[C@@H](CCCC[NH3+])C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1	ZINC000072140807	563164540	/nfs/dbraw/zinc/16/45/40/563164540.db2.gz	DJLYTRGAMWVKBZ-ICSRJNTNSA-N	1	3	449.598	2.763	1	0		IFAFHO
C[C@H]1CC[C@@H]2[C@H](CN3CCCCC3)C(=O)O[C@@H]2[C@]2(C)C(=O)C[C@@H]([NH+]3CCCCC3)[C@]12O	ZINC000005882840	562945259	/nfs/dbraw/zinc/94/52/59/562945259.db2.gz	OHHTTZSMJOEEAZ-GHDSVDMISA-N	1	3	432.605	2.625	1	0		IFAFHO
COc1ccc2nc(N)n(CCC[NH+](C)CCCn3c(N)nc4ccc(OC)cc43)c2c1	ZINC000029403815	563079317	/nfs/dbraw/zinc/07/93/17/563079317.db2.gz	DENCKGAQQAOLRW-UHFFFAOYSA-N	1	3	437.548	2.980	1	0		IFAFHO
COC(=O)[C@@H](Cc1cn(SC(C)(C)C)c2ccccc12)NC(=O)[C@@H](N)CCCC[NH3+]	ZINC000029401276	563079345	/nfs/dbraw/zinc/07/93/45/563079345.db2.gz	AGEVNELQBRAQOC-ZWKOTPCHSA-N	1	3	434.606	2.593	1	0		IFAFHO
CC[C@H]([NH3+])C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1	ZINC000040897834	563110659	/nfs/dbraw/zinc/11/06/59/563110659.db2.gz	AYYVLQZMTIGZEW-MLCQCVOFSA-N	1	3	434.584	2.741	1	0		IFAFHO
C[C@@H]1CN=C(c2ccc(-c3nc(-c4ccc(C5=[NH+]C[C@@H](C)N5)cc4)nc(N(C)C)n3)cc2)N1	ZINC000001658588	562924160	/nfs/dbraw/zinc/92/41/60/562924160.db2.gz	KUNUEPQNRDPWBI-HZPDHXFCSA-N	1	3	440.555	2.748	1	0		IFAFHO
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN3CC[C@@H](C[NH2+]Cc4ccccc4)C3)c2c1	ZINC000003826485	562939011	/nfs/dbraw/zinc/93/90/11/562939011.db2.gz	MGCUTECDFDAQCK-NRFANRHFSA-N	1	3	440.613	2.871	1	0		IFAFHO
N[C@H](CCC[NH3+])C(=O)N[C@H](CCc1ccccc1)[C@@H](O)c1nc2cc(Cl)ccc2o1	ZINC000013587013	562995530	/nfs/dbraw/zinc/99/55/30/562995530.db2.gz	NQPNCKRXCCBBET-MBOZVWFJSA-N	1	3	430.936	2.698	1	0		IFAFHO
OCCN1CCN=C1c1ccc(-c2ccc(-c3ccc(C4=[NH+]CCN4CCO)cc3)o2)cc1	ZINC000013602502	562996969	/nfs/dbraw/zinc/99/69/69/562996969.db2.gz	MPHIQIHLCFLKQR-UHFFFAOYSA-N	1	3	444.535	2.723	1	0		IFAFHO
O=C1c2ccccc2S(=O)(=O)N1CCCC[NH+]1C[C@@H]2CN(Cc3ccccc3)C[C@H]2C1	ZINC000025982089	563027976	/nfs/dbraw/zinc/02/79/76/563027976.db2.gz	VPXOYTUYUSWRNP-NHCUHLMSSA-N	1	3	439.581	2.675	1	0		IFAFHO
N[C@@H](CCCC[NH3+])C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C[C@H]3CS3)cc2)cc1	ZINC000072140808	563164496	/nfs/dbraw/zinc/16/44/96/563164496.db2.gz	DJLYTRGAMWVKBZ-QUCCMNQESA-N	1	3	449.598	2.763	1	0		IFAFHO
COc1cc2nc(N3CCCC3)nc(NCCCCC[NH+]3CCNCC3)c2cc1OC	ZINC000095493502	563180614	/nfs/dbraw/zinc/18/06/14/563180614.db2.gz	PYTSFWRIBNDHGE-UHFFFAOYSA-N	1	3	428.581	2.735	1	0		IFAFHO
C[C@H]1CN=C(c2cccc(-c3nc(-c4cccc(C5=[NH+]C[C@H](C)N5)c4)nc(N(C)C)n3)c2)N1	ZINC000001658581	562924124	/nfs/dbraw/zinc/92/41/24/562924124.db2.gz	LSOOPBQGBGIZBP-HOTGVXAUSA-N	1	3	440.555	2.748	1	0		IFAFHO
CCOC(=O)C1(COc2ccc3c(c2)CN(C(N)=[NH2+])CC3)CCN(c2ccncc2)CC1	ZINC000013644376	562998646	/nfs/dbraw/zinc/99/86/46/562998646.db2.gz	CQYCKOFDYSPBTK-UHFFFAOYSA-N	1	3	437.544	2.562	1	0		IFAFHO
OC1(CNCc2ccccn2)CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	ZINC000026993926	563038831	/nfs/dbraw/zinc/03/88/31/563038831.db2.gz	PUWRXPQTSPCWGI-UHFFFAOYSA-N	1	3	445.571	2.693	1	0		IFAFHO
NCCC[NH2+]CCCC[NH2+]CCC[N-]S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	ZINC000040576598	563105281	/nfs/dbraw/zinc/10/52/81/563105281.db2.gz	LFRSJBLLWCPRPL-UHFFFAOYSA-N	1	3	445.844	2.623	1	0		IFAFHO
COC(=O)[C@H](Cc1cn(SC(C)(C)C)c2ccccc12)NC(=O)[C@@H](N)CCCC[NH3+]	ZINC000029401279	563079326	/nfs/dbraw/zinc/07/93/26/563079326.db2.gz	AGEVNELQBRAQOC-ROUUACIJSA-N	1	3	434.606	2.593	1	0		IFAFHO
CN1C[C@@H]2CN(c3ccc4c(c3)C(=O)c3cc(N5C[C@@H]6C[N@@H+](C)C[C@@H]6C5)ccc3-4)C[C@@H]2C1	ZINC000038334776	563097437	/nfs/dbraw/zinc/09/74/37/563097437.db2.gz	PRVQUHCHLVLICX-FGYAAKKASA-N	1	3	428.580	2.894	1	0		IFAFHO
CN1C[C@@H]2CN(c3ccc4c(c3)C(=O)c3cc(N5C[C@@H]6C[N@H+](C)C[C@@H]6C5)ccc3-4)C[C@@H]2C1	ZINC000038334776	563097438	/nfs/dbraw/zinc/09/74/38/563097438.db2.gz	PRVQUHCHLVLICX-FGYAAKKASA-N	1	3	428.580	2.894	1	0		IFAFHO
C[C@H]1CN=C(c2ccc(-c3nc(-c4ccc(C5=[NH+]C[C@H](C)N5)cc4)nc(N(C)C)n3)cc2)N1	ZINC000001658585	562924130	/nfs/dbraw/zinc/92/41/30/562924130.db2.gz	KUNUEPQNRDPWBI-HOTGVXAUSA-N	1	3	440.555	2.748	1	0		IFAFHO
NCCC[NH2+]CCCC[NH2+]CCC[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1Cl	ZINC000038451963	563097876	/nfs/dbraw/zinc/09/78/76/563097876.db2.gz	JJEYFUQHUDQCEW-UHFFFAOYSA-N	1	3	445.844	2.623	1	0		IFAFHO
C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(C)(C)C	ZINC000082151594	563173267	/nfs/dbraw/zinc/17/32/67/563173267.db2.gz	NRCKEKHBXPOXNH-FFZOFVMBSA-N	1	3	437.028	2.602	1	0		IFAFHO