smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)C1	ZINC000217020108	557166816	/nfs/dbraw/zinc/16/68/16/557166816.db2.gz	OBQRTNAUZDVKDA-SFHVURJKSA-N	1	0	438.594	1.294	40	70		IDIBRO
CC[C@H](C(=O)NCCCN1CC[NH+](C)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O	ZINC000217016338	557166917	/nfs/dbraw/zinc/16/69/17/557166917.db2.gz	OYRSFLWKAVKEHS-GOSISDBHSA-N	1	0	431.002	1.638	40	70		IDIBRO
CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)F)c2)cc1	ZINC000043300635	563119871	/nfs/dbraw/zinc/11/98/71/563119871.db2.gz	OMSHIIAGTDRPGZ-UHFFFAOYSA-N	1	0	448.480	1.548	40	70		IDIBRO
C[NH+]1CCC(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1	ZINC000216829607	557156706	/nfs/dbraw/zinc/15/67/06/557156706.db2.gz	CMMVDOITGQQDOO-UHFFFAOYSA-N	1	0	431.558	1.797	40	70		IDIBRO
CSc1ccc(S(=O)(=O)NCCCN2CC[NH+](C)CC2)cc1C(=O)N1CCCC1	ZINC000217016978	557166804	/nfs/dbraw/zinc/16/68/04/557166804.db2.gz	GXXHDJLEQUUWKB-UHFFFAOYSA-N	1	0	440.635	1.560	40	70		IDIBRO
C[C@@H](C(=O)NCCC1CC[NH+](C)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	ZINC000216945397	557164952	/nfs/dbraw/zinc/16/49/52/557164952.db2.gz	XNFMOXVKVBFNBV-HNNXBMFYSA-N	1	0	425.551	1.460	40	70		IDIBRO
C[NH+]1CCC(Oc2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)CC1	ZINC000218331229	557193550	/nfs/dbraw/zinc/19/35/50/557193550.db2.gz	WQRTYULULJHRJW-UHFFFAOYSA-N	1	0	429.498	1.943	40	70		IDIBRO
Cc1ccc(C(=O)NCCC[NH+]2CCC(C)CC2)cc1S(=O)(=O)N1CCN(C)CC1	ZINC000216858770	557158118	/nfs/dbraw/zinc/15/81/18/557158118.db2.gz	OBIWJEOGROKQOQ-UHFFFAOYSA-N	1	0	436.622	1.783	40	70		IDIBRO
COc1ccc(S(=O)(=O)NCCC2CC[NH+](C)CC2)cc1C(=O)N1CCOCC1	ZINC000216942993	557164681	/nfs/dbraw/zinc/16/46/81/557164681.db2.gz	HCUBTZLSXCFQNJ-UHFFFAOYSA-N	1	0	425.551	1.178	40	70		IDIBRO
C[NH+]1CCC(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1	ZINC000216945120	557164958	/nfs/dbraw/zinc/16/49/58/557164958.db2.gz	BDHTYAZUDMPDDG-UHFFFAOYSA-N	1	0	429.970	1.823	40	70		IDIBRO
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)C1	ZINC000217020065	557166954	/nfs/dbraw/zinc/16/69/54/557166954.db2.gz	OBQRTNAUZDVKDA-GOSISDBHSA-N	1	0	438.594	1.294	40	70		IDIBRO
CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(CC(=O)Nc2cccc(S(=O)(=O)F)c2)cc1	ZINC000043307431	563119914	/nfs/dbraw/zinc/11/99/14/563119914.db2.gz	DPNCZVKDIHWRJS-UHFFFAOYSA-N	1	0	432.481	1.712	40	70		IDIBRO
COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC[NH+](C)CC3)CC2)cc1Cl	ZINC000216823031	557156613	/nfs/dbraw/zinc/15/66/13/557156613.db2.gz	NNLDWALKHQBFGE-UHFFFAOYSA-N	1	0	429.970	1.960	40	70		IDIBRO
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NC2CC[NH+](C)CC2)C1	ZINC000216827613	557156623	/nfs/dbraw/zinc/15/66/23/557156623.db2.gz	CFGAHCQWHPORTC-CQSZACIVSA-N	1	0	429.970	1.960	40	70		IDIBRO
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC3CC[NH+](C)CC3)CC2)c1	ZINC000216822883	557156193	/nfs/dbraw/zinc/15/61/93/557156193.db2.gz	BAPBRVZLIMVZIE-UHFFFAOYSA-N	1	0	425.551	1.315	40	70		IDIBRO
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCC[NH+]3CCCC3)c2)CC1	ZINC000216879927	557161147	/nfs/dbraw/zinc/16/11/47/557161147.db2.gz	IMEUWSGSCXTJGU-UHFFFAOYSA-N	1	0	428.986	1.492	40	70		IDIBRO
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCC[NH+]3CCCCC3)c2)CC1	ZINC000216879417	557161158	/nfs/dbraw/zinc/16/11/58/557161158.db2.gz	UHONPTWDTDLDBS-UHFFFAOYSA-N	1	0	443.013	1.882	40	70		IDIBRO
C[NH+]1CCC(CCNC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1	ZINC000216945458	557164997	/nfs/dbraw/zinc/16/49/97/557164997.db2.gz	PKEOROQKYSNFGL-UHFFFAOYSA-N	1	0	425.551	1.810	40	70		IDIBRO
CC[C@H](C(=O)NCCCN1CC[NH+](C)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O	ZINC000217016008	557166861	/nfs/dbraw/zinc/16/68/61/557166861.db2.gz	XOCDQOKYOWXGIN-GOSISDBHSA-N	1	0	431.002	1.638	40	70		IDIBRO
C[NH+]1CCN(CCCNC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)CC1	ZINC000217036155	557167312	/nfs/dbraw/zinc/16/73/12/557167312.db2.gz	RVHSVXSKACAIAG-UHFFFAOYSA-N	1	0	431.002	1.640	40	70		IDIBRO
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CC[NH+](C)CC3)C2)cc1Cl	ZINC000216824351	557156585	/nfs/dbraw/zinc/15/65/85/557156585.db2.gz	IFJJMFHDCLXUBN-CQSZACIVSA-N	1	0	429.970	1.960	40	70		IDIBRO
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CC[NH+](C)CC3)C2)cc1OC	ZINC000216826237	557156766	/nfs/dbraw/zinc/15/67/66/557156766.db2.gz	OJOVNBVNLVVGEZ-OAHLLOKOSA-N	1	0	425.551	1.315	40	70		IDIBRO
CN1CCN(S(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)ccc2Cl)CC1	ZINC000216871713	557160522	/nfs/dbraw/zinc/16/05/22/557160522.db2.gz	WMAFGKCBUXISNI-UHFFFAOYSA-N	1	0	443.013	1.882	40	70		IDIBRO
C[NH+]1CCN(c2ccc(NC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)CC1	ZINC000218353393	557194784	/nfs/dbraw/zinc/19/47/84/557194784.db2.gz	ZLOYRXWIITWYFD-UHFFFAOYSA-N	1	0	446.529	1.572	40	70		IDIBRO
Cc1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1S(=O)(=O)N1CCN(C)CC1	ZINC000216858301	557158142	/nfs/dbraw/zinc/15/81/42/557158142.db2.gz	BYOZWDPBKZQYBP-UHFFFAOYSA-N	1	0	436.622	1.927	40	70		IDIBRO
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCC[NH+]1CCC(C)CC1	ZINC000216864733	557159322	/nfs/dbraw/zinc/15/93/22/557159322.db2.gz	GVEPOGISCHRNJS-UHFFFAOYSA-N	1	0	436.622	1.783	40	70		IDIBRO
C[C@H](C(=O)NCCC1CC[NH+](C)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	ZINC000216945417	557165118	/nfs/dbraw/zinc/16/51/18/557165118.db2.gz	XNFMOXVKVBFNBV-OAHLLOKOSA-N	1	0	425.551	1.460	40	70		IDIBRO
CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(OCCOc2ccc(S(=O)(=O)F)cc2)cc1	ZINC000043307425	563119891	/nfs/dbraw/zinc/11/98/91/563119891.db2.gz	OIQSPSCUMIHGDS-UHFFFAOYSA-N	1	0	435.481	1.988	40	70		IDIBRO
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NC3CC[NH+](C)CC3)C2)c1	ZINC000216826019	557156649	/nfs/dbraw/zinc/15/66/49/557156649.db2.gz	ILFLGBJTZJJWDY-HNNXBMFYSA-N	1	0	425.551	1.315	40	70		IDIBRO
CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCC[NH+]3CCCCCC3)cc2)CC1	ZINC000216887316	557162141	/nfs/dbraw/zinc/16/21/41/557162141.db2.gz	PQUPPRUXXYJNBM-UHFFFAOYSA-N	1	0	436.622	1.760	40	70		IDIBRO
CSc1ccc(S(=O)(=O)NCCC2CC[NH+](C)CC2)cc1C(=O)N1CCOCC1	ZINC000217017163	557166824	/nfs/dbraw/zinc/16/68/24/557166824.db2.gz	YZXQPXQMBSMCDY-UHFFFAOYSA-N	1	0	441.619	1.891	40	70		IDIBRO
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CC[NH+](C)CC3)C2)cc1OC	ZINC000216826273	557156596	/nfs/dbraw/zinc/15/65/96/557156596.db2.gz	OJOVNBVNLVVGEZ-HNNXBMFYSA-N	1	0	425.551	1.315	40	70		IDIBRO
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CC[NH+](C)CC3)C2)c1	ZINC000216825980	557156631	/nfs/dbraw/zinc/15/66/31/557156631.db2.gz	ILFLGBJTZJJWDY-OAHLLOKOSA-N	1	0	425.551	1.315	40	70		IDIBRO
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NC2CC[NH+](C)CC2)CC1	ZINC000216827458	557156751	/nfs/dbraw/zinc/15/67/51/557156751.db2.gz	OIOBRKFCYIHQDA-UHFFFAOYSA-N	1	0	429.970	1.960	40	70		IDIBRO
CN(C)S(=O)(=O)N1CCC(C(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)CC1	ZINC000216943891	557164595	/nfs/dbraw/zinc/16/45/95/557164595.db2.gz	LPCFZZMEKGBZNI-UHFFFAOYSA-N	1	0	438.594	1.294	40	70		IDIBRO
CC[C@@H](C(=O)NCCCN1CC[NH+](C)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O	ZINC000217016301	557166839	/nfs/dbraw/zinc/16/68/39/557166839.db2.gz	OYRSFLWKAVKEHS-SFHVURJKSA-N	1	0	431.002	1.638	40	70		IDIBRO
C[NH+]1CCN(CCCNC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)CC1	ZINC000217036042	557167369	/nfs/dbraw/zinc/16/73/69/557167369.db2.gz	JDBKRDYNVFASMF-UHFFFAOYSA-N	1	0	431.002	1.640	40	70		IDIBRO
CN(Cc1ccc(OCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1)S(C)(=O)=O	ZINC000218763954	557214423	/nfs/dbraw/zinc/21/44/23/557214423.db2.gz	UQERCDANKAECDU-UHFFFAOYSA-N	1	0	446.573	1.847	40	70		IDIBRO
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CC[NH+](C)CC3)C2)cc1Cl	ZINC000216824383	557156697	/nfs/dbraw/zinc/15/66/97/557156697.db2.gz	IFJJMFHDCLXUBN-AWEZNQCLSA-N	1	0	429.970	1.960	40	70		IDIBRO
CCS(=O)(=O)N(CC(=O)NCCC1CC[NH+](C)CC1)c1ccc2c(c1)OCCO2	ZINC000216947612	557165040	/nfs/dbraw/zinc/16/50/40/557165040.db2.gz	XKYPSTPFENDZHV-UHFFFAOYSA-N	1	0	425.551	1.462	40	70		IDIBRO
CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(CC(=O)Nc2ccc(S(=O)(=O)F)cc2)c1	ZINC000043300528	563119961	/nfs/dbraw/zinc/11/99/61/563119961.db2.gz	NJLWMYZHNVATEF-UHFFFAOYSA-N	1	0	432.481	1.712	40	70		IDIBRO
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCC[NH+]1CCCCCC1	ZINC000216864367	557158892	/nfs/dbraw/zinc/15/88/92/557158892.db2.gz	IQAVCIQFRCZVLI-UHFFFAOYSA-N	1	0	436.622	1.927	40	70		IDIBRO
CN(c1ccc(C(=O)NCCCN2CC[NH+](C)CC2)cc1)S(=O)(=O)c1cccs1	ZINC000216950103	557165283	/nfs/dbraw/zinc/16/52/83/557165283.db2.gz	ITJYRNVRHVBIRO-UHFFFAOYSA-N	1	0	436.603	1.941	40	70		IDIBRO
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CC[NH+](C)CC2)C1	ZINC000216827650	557156788	/nfs/dbraw/zinc/15/67/88/557156788.db2.gz	CFGAHCQWHPORTC-AWEZNQCLSA-N	1	0	429.970	1.960	40	70		IDIBRO
CC[C@@H](C(=O)NCCCN1CC[NH+](C)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O	ZINC000217015966	557166869	/nfs/dbraw/zinc/16/68/69/557166869.db2.gz	XOCDQOKYOWXGIN-SFHVURJKSA-N	1	0	431.002	1.638	40	70		IDIBRO
CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)F)cc2)cc1	ZINC000043307703	563120043	/nfs/dbraw/zinc/12/00/43/563120043.db2.gz	GSIUJSNPJKROIZ-UHFFFAOYSA-N	1	0	448.480	1.548	40	70		IDIBRO
Cn1c(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c(O)c1CN1CCSCC1	ZINC000217567222	557171398	/nfs/dbraw/zinc/17/13/98/557171398.db2.gz	VLRTUOMFEOVXSR-DLBZAZTESA-N	1	0	442.585	1.421	40	70		IDIBRO