smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5	ZINC000013487528	562989443	/nfs/dbraw/zinc/98/94/43/562989443.db2.gz	FZJHXKMITTVIBA-DVNJHFJZSA-N	1	3	433.512	1.792	1	0		IDAFHO
CN(C)CCn1nc2c3c1ccc1c(=O)n(CCC[NH+](C)C)c(=O)n(c31)-c1ccccc1-2	ZINC000027758011	563046816	/nfs/dbraw/zinc/04/68/16/563046816.db2.gz	HIYVBZBAVPDJRJ-UHFFFAOYSA-N	1	3	432.528	1.996	1	0		IDAFHO
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@@H]1CCCc2ccccc21)C(C)C	ZINC000064708403	563156648	/nfs/dbraw/zinc/15/66/48/563156648.db2.gz	WDMKUTLEJONAPH-CZGNIMDHSA-N	1	3	445.608	1.153	1	0		IDAFHO
CN1CCN2C[C@H](NC(=O)c3ccc(C(=O)N4CCC([NH+]5CCCC5)CC4)cc3)C[C@@H]2C1	ZINC000096284342	563197294	/nfs/dbraw/zinc/19/72/94/563197294.db2.gz	XJDDEFAOESHKGJ-FYYLOGMGSA-N	1	3	439.604	1.505	1	0		IDAFHO
CN(C)CCn1c(=O)c2ccc3c4c(nn3CCC[NH+](C)C)-c3ccccc3-n(c42)c1=O	ZINC000027748154	563046707	/nfs/dbraw/zinc/04/67/07/563046707.db2.gz	BVIJNICSWDDPID-UHFFFAOYSA-N	1	3	432.528	1.996	1	0		IDAFHO
COc1ccc2c(c1)-c1nn(CC[NH+](C)C)c3ccc4c(=O)n(CCN(C)C)c(=O)n-2c4c31	ZINC000003842821	562939128	/nfs/dbraw/zinc/93/91/28/562939128.db2.gz	DIDMCOGVJBEHEZ-UHFFFAOYSA-N	1	3	448.527	1.614	1	0		IDAFHO
N=C1NC(N)=[NH+]C2(CCCCC2)N1OCCCCCCCCNc1nc(N)nc(N)n1	ZINC000045230433	563126098	/nfs/dbraw/zinc/12/60/98/563126098.db2.gz	XUADWBJCRHRNEK-UHFFFAOYSA-N	1	3	433.565	1.326	1	0		IDAFHO
CC[N@H+](C)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1	ZINC000071296724	563161802	/nfs/dbraw/zinc/16/18/02/563161802.db2.gz	CKEQDVRUHBABNQ-SFTDATJTSA-N	1	3	428.581	1.245	1	0		IDAFHO
CC[N@@H+](C)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1	ZINC000071296724	563161804	/nfs/dbraw/zinc/16/18/04/563161804.db2.gz	CKEQDVRUHBABNQ-SFTDATJTSA-N	1	3	428.581	1.245	1	0		IDAFHO
C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(C)(C)C	ZINC000082149865	563173077	/nfs/dbraw/zinc/17/30/77/563173077.db2.gz	MAJXWKOVYWMCLN-HFSMHLIXSA-N	1	3	432.609	1.957	1	0		IDAFHO
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CCN(C(=O)CN)CC2)CC1	ZINC000013439979	562986232	/nfs/dbraw/zinc/98/62/32/562986232.db2.gz	OFBHDACDYTWWDF-UHFFFAOYSA-N	1	3	437.972	1.322	1	0		IDAFHO
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC[NH3+])C(=O)Nc1cccc2ccccc21)C(C)C	ZINC000064712030	563156680	/nfs/dbraw/zinc/15/66/80/563156680.db2.gz	OTCHBZMTGOCYFY-NDXORKPFSA-N	1	3	441.576	1.751	1	0		IDAFHO
N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCC[NH+]1CCCC1	ZINC000071318413	563162032	/nfs/dbraw/zinc/16/20/32/563162032.db2.gz	IZDWVFLREQYHFQ-VXKWHMMOSA-N	1	3	440.592	1.389	1	0		IDAFHO
O=C(NCCC[NH2+]CCCC[NH2+]CCCNC(=O)c1ccccc1O)c1ccccc1[O-]	ZINC000096935274	563199479	/nfs/dbraw/zinc/19/94/79/563199479.db2.gz	LZAMYBLYNWHXAL-UHFFFAOYSA-N	1	3	442.560	1.997	1	0		IDAFHO
CN(C)CCn1c(=O)c2ccc3c4c(nn3CC[NH+](C)C)-c3cc(O)ccc3-n(c1=O)c42	ZINC000006018760	562945864	/nfs/dbraw/zinc/94/58/64/562945864.db2.gz	NVRGTXQKVXKXAN-UHFFFAOYSA-N	1	3	434.500	1.311	1	0		IDAFHO
C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCC[NH3+])C(=O)Nc1ccccc1	ZINC000027428510	563042320	/nfs/dbraw/zinc/04/23/20/563042320.db2.gz	CDMKWESEIDQQND-QMMLZNLJSA-N	1	3	439.560	1.314	1	0		IDAFHO
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCc2ccccc21)C(C)C	ZINC000064708406	563156712	/nfs/dbraw/zinc/15/67/12/563156712.db2.gz	WDMKUTLEJONAPH-FIRPJDEBSA-N	1	3	445.608	1.153	1	0		IDAFHO
C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(OC)cc2)C1)C(C)(C)C	ZINC000073389836	563172735	/nfs/dbraw/zinc/17/27/35/563172735.db2.gz	ATHKJBIDRCZNEI-HFSMHLIXSA-N	1	3	432.609	1.957	1	0		IDAFHO
NCC(Cc1ccccc1)(Cc1ccccc1)C(=O)N[C@@H](CCCCNC(N)=[NH2+])C(N)=O	ZINC000045259951	563127673	/nfs/dbraw/zinc/12/76/73/563127673.db2.gz	HKSVEFXANGCETE-FQEVSTJZSA-N	1	3	438.576	1.040	1	0		IDAFHO
CN(C)CCn1c(=O)c2ccc3c4c(nn3CC[NH+](C)C)-c3cc(N)ccc3-n(c42)c1=O	ZINC000003842139	562939120	/nfs/dbraw/zinc/93/91/20/562939120.db2.gz	RZGGHEGQYNEYLI-UHFFFAOYSA-N	1	3	433.516	1.188	1	0		IDAFHO
CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCC[NH2+]CCCN	ZINC000013557602	562993391	/nfs/dbraw/zinc/99/33/91/562993391.db2.gz	PCIHIYSOLRSXBK-OAQYLSRUSA-N	1	3	436.597	1.461	1	0		IDAFHO
CN(C)CCN(C)c1ccc2c3c(nn2CC[NH2+]CCO)-c2c(O)ccc(O)c2C(=O)c31	ZINC000028757796	563063512	/nfs/dbraw/zinc/06/35/12/563063512.db2.gz	XUTBPBPGPWBCNK-UHFFFAOYSA-N	1	3	439.516	1.239	1	0		IDAFHO
O=C(Nc1cccc(-c2nn3c(nc(N4CCNCC4)cc3=O)s2)c1)C1CC[NH2+]CC1	ZINC000036381398	563093723	/nfs/dbraw/zinc/09/37/23/563093723.db2.gz	IWAYLWULBCGPNE-UHFFFAOYSA-N	1	3	439.545	1.166	1	0		IDAFHO
CN(C)CCn1c(=O)c2ccc3c4c(nn3CCC[NH+](C)C)-c3cc(O)ccc3-n(c1=O)c42	ZINC000027756382	563046852	/nfs/dbraw/zinc/04/68/52/563046852.db2.gz	GPTVMIOMIJTIPF-UHFFFAOYSA-N	1	3	448.527	1.701	1	0		IDAFHO
Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)NCCCCNC(=O)[C@H](N)Cc1ccccc1	ZINC000096300987	563197448	/nfs/dbraw/zinc/19/74/48/563197448.db2.gz	HMTQHYZKAYZSKP-YADHBBJMSA-N	1	3	426.561	1.461	1	0		IDAFHO
CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCC[NH2+]CCCN	ZINC000013557600	562993414	/nfs/dbraw/zinc/99/34/14/562993414.db2.gz	PCIHIYSOLRSXBK-NRFANRHFSA-N	1	3	436.597	1.461	1	0		IDAFHO