smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C=C\C(/C=C\C)(C(=O)OCCN(C)C)C(/C=C\C)(/C=C\C)C(=O)OCC[NH+](C)C	ZINC000031628409	558751471	/nfs/dbraw/zinc/75/14/71/558751471.db2.gz	SJIGIIJSBLTQJU-NONDJZLBSA-N	1	3	420.594	3.473	40	0		HGABHO
CC[NH+]1CCC2(CC1)CN(C(=O)[C@H](N)Cc1ccccc1)Cc1cc(C)ccc1O2	ZINC000072394729	558973588	/nfs/dbraw/zinc/97/35/88/558973588.db2.gz	OGDXNIRRJPAGPZ-JOCHJYFZSA-N	1	3	407.558	3.141	40	0		HGABHO
C[NH+](C)CCOc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1	ZINC000585273486	559117444	/nfs/dbraw/zinc/11/74/44/559117444.db2.gz	RVBZMOXMEAUCQL-UHFFFAOYSA-N	1	3	402.510	3.172	40	0		HGABHO
Cc1cccc(CN2CCC(N3C(=O)NC4(CC[NH+](CC(C)C)CC4)C3=O)CC2)c1	ZINC000019701372	569347302	/nfs/dbraw/zinc/34/73/02/569347302.db2.gz	GQGMBOQBTVCODJ-UHFFFAOYSA-N	1	3	412.578	3.002	40	0		HGABHO
C[NH+](C)CCOc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1	ZINC000585272427	559118050	/nfs/dbraw/zinc/11/80/50/559118050.db2.gz	NEWDBVLYNPSNDV-UHFFFAOYSA-N	1	3	402.510	3.172	40	0		HGABHO
CCN1CC[C@@]2(C[N@H+](Cc3cccnc3)CC23CCN(Cc2ccsc2)CC3)C1=O	ZINC000096036459	559090308	/nfs/dbraw/zinc/09/03/08/559090308.db2.gz	FWXLTCGITMORMU-XMMPIXPASA-N	1	3	424.614	3.480	40	0		HGABHO
CCN1CC[C@@]2(C[N@@H+](Cc3cccnc3)CC23CCN(Cc2ccsc2)CC3)C1=O	ZINC000096036459	559090310	/nfs/dbraw/zinc/09/03/10/559090310.db2.gz	FWXLTCGITMORMU-XMMPIXPASA-N	1	3	424.614	3.480	40	0		HGABHO
CCN1CC[C@@]2(C[N@H+](Cc3cccnc3)CC23CCN(Cc2cccs2)CC3)C1=O	ZINC000096036455	559090371	/nfs/dbraw/zinc/09/03/71/559090371.db2.gz	OEBKTKIJEKZZCR-XMMPIXPASA-N	1	3	424.614	3.480	40	0		HGABHO
CCN1CC[C@@]2(C[N@@H+](Cc3cccnc3)CC23CCN(Cc2cccs2)CC3)C1=O	ZINC000096036455	559090373	/nfs/dbraw/zinc/09/03/73/559090373.db2.gz	OEBKTKIJEKZZCR-XMMPIXPASA-N	1	3	424.614	3.480	40	0		HGABHO
C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1	ZINC000223215537	568541275	/nfs/dbraw/zinc/54/12/75/568541275.db2.gz	DQHAHPRVTWLOBC-LEWJYISDSA-N	1	3	406.559	3.192	40	0		HGABHO
COc1ccc(CN2CCC3(CC[C@@]4(C(=O)N5CCCC5)C[N@H+](C)C[C@@H]34)CC2)cc1	ZINC000096036303	559090003	/nfs/dbraw/zinc/09/00/03/559090003.db2.gz	SAUCLZOVGMRBTI-WIOPSUGQSA-N	1	3	411.590	3.242	40	0		HGABHO
COc1ccc(CN2CCC3(CC[C@@]4(C(=O)N5CCCC5)C[N@@H+](C)C[C@@H]34)CC2)cc1	ZINC000096036303	559090004	/nfs/dbraw/zinc/09/00/04/559090004.db2.gz	SAUCLZOVGMRBTI-WIOPSUGQSA-N	1	3	411.590	3.242	40	0		HGABHO
CN(Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@@]1(O)CCN(c2ccccn2)C1	ZINC000585270667	559116522	/nfs/dbraw/zinc/11/65/22/559116522.db2.gz	AMIDBHGUPAPOKG-VWLOTQADSA-N	1	3	424.589	3.020	40	0		HGABHO
Cc1cccc(CN2CCC[C@H](N3C(=O)NC4(CC[NH+](CC(C)C)CC4)C3=O)C2)c1	ZINC000019699765	569347012	/nfs/dbraw/zinc/34/70/12/569347012.db2.gz	PKJQJJHHZLHHQJ-NRFANRHFSA-N	1	3	412.578	3.206	40	0		HGABHO
COc1cc(CN(C)C[C@@H](O)COC2CCCCC2)ccc1OCCC[NH+](C)C	ZINC000585272420	559118058	/nfs/dbraw/zinc/11/80/58/559118058.db2.gz	KQMVXTIGSBCUOE-HXUWFJFHSA-N	1	3	408.583	3.168	40	0		HGABHO
CN(C)CCNC(=O)C[C@@H]1CC2(CC[NH+](CC3CCOCC3)CC2)c2ccccc21	ZINC000096052907	559092704	/nfs/dbraw/zinc/09/27/04/559092704.db2.gz	JOMDPGPNNKRXGK-OAQYLSRUSA-N	1	3	413.606	3.002	40	0		HGABHO
O=C(c1ccc(OCCN2CCCC2)cc1)N1C[C@@H](c2ccccc2)[C@@H]2C[NH2+]CC[C@@H]21	ZINC000257209665	568778935	/nfs/dbraw/zinc/77/89/35/568778935.db2.gz	BRJMTIIRCLLIDT-SDHOMARFSA-N	1	3	419.569	3.379	40	0		HGABHO
CCN1CC[C@]2(C[N@H+](Cc3cccnc3)CC23CCN(Cc2ccsc2)CC3)C1=O	ZINC000096036458	559090340	/nfs/dbraw/zinc/09/03/40/559090340.db2.gz	FWXLTCGITMORMU-DEOSSOPVSA-N	1	3	424.614	3.480	40	0		HGABHO
CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)CC23CCN(Cc2ccsc2)CC3)C1=O	ZINC000096036458	559090341	/nfs/dbraw/zinc/09/03/41/559090341.db2.gz	FWXLTCGITMORMU-DEOSSOPVSA-N	1	3	424.614	3.480	40	0		HGABHO
C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1	ZINC000223215481	568541264	/nfs/dbraw/zinc/54/12/64/568541264.db2.gz	DQHAHPRVTWLOBC-RTWAWAEBSA-N	1	3	406.559	3.192	40	0		HGABHO
c1cnc(N2CC3(C[NH+](CC4CC4)C3)[C@]3(C2)CCCN(Cc2cccnc2)CC3)nc1	ZINC000306128485	568891342	/nfs/dbraw/zinc/89/13/42/568891342.db2.gz	HBLCPUOXTDCUIZ-XMMPIXPASA-N	1	3	418.589	3.076	40	0		HGABHO
CN(C)CCNC(=O)C[C@H]1CC2(CC[NH+](CC3CCOCC3)CC2)c2ccccc21	ZINC000096052908	559092723	/nfs/dbraw/zinc/09/27/23/559092723.db2.gz	JOMDPGPNNKRXGK-NRFANRHFSA-N	1	3	413.606	3.002	40	0		HGABHO
O=C(c1cccc(OCCN2CCCC2)c1)N1C[C@@H](c2ccccc2)[C@@H]2C[NH2+]CC[C@@H]21	ZINC000257281748	559285309	/nfs/dbraw/zinc/28/53/09/559285309.db2.gz	OQUXZURZYZWCDH-SDHOMARFSA-N	1	3	419.569	3.379	40	0		HGABHO
CC[NH+]1CCC2(CC1)CN(C(=O)[C@@H](N)Cc1ccccc1)Cc1cc(C)ccc1O2	ZINC000072394730	558973648	/nfs/dbraw/zinc/97/36/48/558973648.db2.gz	OGDXNIRRJPAGPZ-QFIPXVFZSA-N	1	3	407.558	3.141	40	0		HGABHO
CN(C)CCNC(=O)c1ccc2c(c1)C1(CCO2)CC[NH+](Cc2ccccc2)CC1	ZINC000306142430	568904072	/nfs/dbraw/zinc/90/40/72/568904072.db2.gz	WZGDRJYHXGLQJA-UHFFFAOYSA-N	1	3	407.558	3.294	40	0		HGABHO
Cc1cccc(CN2CCC[C@@H](N3C(=O)NC4(CC[NH+](CC(C)C)CC4)C3=O)C2)c1	ZINC000019699764	569347081	/nfs/dbraw/zinc/34/70/81/569347081.db2.gz	PKJQJJHHZLHHQJ-OAQYLSRUSA-N	1	3	412.578	3.206	40	0		HGABHO
COc1cc(CN(C)C[C@H](O)Cn2ccc3ccccc32)ccc1OCC[NH+](C)C	ZINC000585271711	559117553	/nfs/dbraw/zinc/11/75/53/559117553.db2.gz	GSWWIYIWQMAOCH-NRFANRHFSA-N	1	3	411.546	3.083	40	0		HGABHO
Cc1cccc(C[N@H+]2CCC[C@@]3(CN(c4ncccn4)CC34CN(C(C)C)C4)CC2)n1	ZINC000306132977	568895026	/nfs/dbraw/zinc/89/50/26/568895026.db2.gz	LXZKPPKYGPRXPW-DEOSSOPVSA-N	1	3	420.605	3.383	40	0		HGABHO
Cc1cccc(C[N@@H+]2CCC[C@@]3(CN(c4ncccn4)CC34CN(C(C)C)C4)CC2)n1	ZINC000306132977	568895027	/nfs/dbraw/zinc/89/50/27/568895027.db2.gz	LXZKPPKYGPRXPW-DEOSSOPVSA-N	1	3	420.605	3.383	40	0		HGABHO
CC(C)C[NH+]1CCC2(Cc3nc4c(c(=O)n3C2)CN(Cc2ccccc2)CC4)CC1	ZINC000306141816	568903251	/nfs/dbraw/zinc/90/32/51/568903251.db2.gz	WHCPQEATYXGFHI-UHFFFAOYSA-N	1	3	406.574	3.096	40	0		HGABHO
c1cnc(N2CC3(C[NH+](CC4CC4)C3)[C@@]3(C2)CCCN(Cc2cccnc2)CC3)nc1	ZINC000306128484	568891422	/nfs/dbraw/zinc/89/14/22/568891422.db2.gz	HBLCPUOXTDCUIZ-DEOSSOPVSA-N	1	3	418.589	3.076	40	0		HGABHO
CN(Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@]1(O)CCN(c2ccccn2)C1	ZINC000585270663	559116495	/nfs/dbraw/zinc/11/64/95/559116495.db2.gz	AMIDBHGUPAPOKG-RUZDIDTESA-N	1	3	424.589	3.020	40	0		HGABHO
C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1	ZINC000223215420	568541256	/nfs/dbraw/zinc/54/12/56/568541256.db2.gz	DQHAHPRVTWLOBC-SFTDATJTSA-N	1	3	406.559	3.192	40	0		HGABHO
C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1	ZINC000223215594	568541286	/nfs/dbraw/zinc/54/12/86/568541286.db2.gz	DQHAHPRVTWLOBC-NHCUHLMSSA-N	1	3	406.559	3.192	40	0		HGABHO
COc1cc(C[NH2+]CCCN(C)C)cc(Br)c1OCc1cccnc1	ZINC000006871417	560747641	/nfs/dbraw/zinc/74/76/41/560747641.db2.gz	BQZDINYFJDVNHC-UHFFFAOYSA-N	1	3	408.340	3.473	40	0		HGABHO
COc1cc(CN(C)C[C@@H](O)Cn2ccc3ccccc32)ccc1OCC[NH+](C)C	ZINC000585271720	559117707	/nfs/dbraw/zinc/11/77/07/559117707.db2.gz	GSWWIYIWQMAOCH-OAQYLSRUSA-N	1	3	411.546	3.083	40	0		HGABHO
COc1cc(CN(C)C[C@H](O)COC2CCCCC2)ccc1OCCC[NH+](C)C	ZINC000585272411	559118017	/nfs/dbraw/zinc/11/80/17/559118017.db2.gz	KQMVXTIGSBCUOE-FQEVSTJZSA-N	1	3	408.583	3.168	40	0		HGABHO
Cc1cccc(C[N@H+]2CCC[C@]3(CN(c4ncccn4)CC34CN(C(C)C)C4)CC2)n1	ZINC000306132978	568895171	/nfs/dbraw/zinc/89/51/71/568895171.db2.gz	LXZKPPKYGPRXPW-XMMPIXPASA-N	1	3	420.605	3.383	40	0		HGABHO
Cc1cccc(C[N@@H+]2CCC[C@]3(CN(c4ncccn4)CC34CN(C(C)C)C4)CC2)n1	ZINC000306132978	568895172	/nfs/dbraw/zinc/89/51/72/568895172.db2.gz	LXZKPPKYGPRXPW-XMMPIXPASA-N	1	3	420.605	3.383	40	0		HGABHO
CCN1CC[C@]2(C[N@H+](Cc3cccnc3)CC23CCN(Cc2cccs2)CC3)C1=O	ZINC000096036454	559090350	/nfs/dbraw/zinc/09/03/50/559090350.db2.gz	OEBKTKIJEKZZCR-DEOSSOPVSA-N	1	3	424.614	3.480	40	0		HGABHO
CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)CC23CCN(Cc2cccs2)CC3)C1=O	ZINC000096036454	559090353	/nfs/dbraw/zinc/09/03/53/559090353.db2.gz	OEBKTKIJEKZZCR-DEOSSOPVSA-N	1	3	424.614	3.480	40	0		HGABHO
O=C1NC2(CCN(CCc3ccccc3)CC2)C(=O)N1C1CC[NH+](C2CCCC2)CC1	ZINC000257237766	568786971	/nfs/dbraw/zinc/78/69/71/568786971.db2.gz	HIBPRPHXSNSUTE-UHFFFAOYSA-N	1	3	424.589	3.023	40	0		HGABHO