smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1NC[C@@H](O)CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000217388562	524639112	/nfs/dbraw/zinc/63/91/12/524639112.db2.gz	WNPDCBLIYPCVOV-GVDBMIGSSA-N	0	3	369.465	1.749	40	10		FDCBHN
Nc1ccc(/N=N/c2ccc(OCCN(CCO)CCO)cc2)c(N)n1	ZINC000004994169	204183374	/nfs/dbraw/zinc/18/33/74/204183374.db2.gz	LNPASUCSBMWAAL-QURGRASLSA-N	0	3	360.418	1.327	40	10		FDCBHN
O=[N+]([O-])c1cccc2nc3ccccc3c(NCCN(CCO)CCO)c21	ZINC000005812036	204225703	/nfs/dbraw/zinc/22/57/03/204225703.db2.gz	SEGKYGNRPDCERU-UHFFFAOYSA-N	0	3	370.409	1.995	40	10		FDCBHN
O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2[O-])[C@@H]1O)Nc1ccccc1	ZINC000077265139	208199269	/nfs/dbraw/zinc/19/92/69/208199269.db2.gz	HZBSTGWVMJYDAF-NXHRZFHOSA-N	0	3	357.410	1.432	40	10	biogenic,in-vitro	FDCBHN
[O-]c1ccccc1C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(Cl)cn2)[C@H]1O	ZINC000952844951	960133062	/nfs/dbraw/zinc/13/30/62/960133062.db2.gz	WDWVAHYYAYCKFO-DGXTUMSLSA-N	0	3	351.790	1.058	40	10	biogenic,in-vitro	FDCBHN
CN(C)c1ccc(CN2CCC3(CC2)C(=O)NCCN3CC2CC2)cc1	ZINC000096230203	222090926	/nfs/dbraw/zinc/09/09/26/222090926.db2.gz	MACCBWNSNUCAHR-UHFFFAOYSA-N	0	3	356.514	1.929	40	10		FDCBHN
COc1ccccc1NC[C@H](O)CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000217388493	524639711	/nfs/dbraw/zinc/63/97/11/524639711.db2.gz	WNPDCBLIYPCVOV-BBWFWOEESA-N	0	3	369.465	1.749	40	10		FDCBHN
[O-]c1ccccc1C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cnc3ccccc32)[C@H]1O	ZINC000952844943	960132638	/nfs/dbraw/zinc/13/26/38/960132638.db2.gz	VVHYHHIFTQTLGG-LTFPLMDUSA-N	0	3	367.405	1.557	40	10	biogenic,in-vitro	FDCBHN
COc1ccc(N2CCN(CCNc3ncnc4[nH]cnc43)CC2)cc1	ZINC000002719656	536699343	/nfs/dbraw/zinc/69/93/43/536699343.db2.gz	OBKHRLAFSCDSOS-UHFFFAOYSA-N	0	3	353.430	1.596	40	10		FDCBHN
CCN(CC)CCCN(Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1	ZINC000575423237	550462227	/nfs/dbraw/zinc/46/22/27/550462227.db2.gz	ZOHVFRWILGYIDH-GOSISDBHSA-N	0	3	353.532	1.990	40	10		FDCBHN
CCN(CC)CCCN(Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1	ZINC000575423248	550462143	/nfs/dbraw/zinc/46/21/43/550462143.db2.gz	ZOHVFRWILGYIDH-SFHVURJKSA-N	0	3	353.532	1.990	40	10		FDCBHN
COCc1cc(C[C@@H]2CC[C@H](O)[C@@H](C[NH2+]Cc3ccccc3[O-])O2)no1	ZINC000085435926	522925381	/nfs/dbraw/zinc/92/53/81/522925381.db2.gz	NPBVXZPWGBDSKA-ZYSHUDEJSA-N	0	3	362.426	1.767	40	10	biogenic,in-vitro	FDCBHN
CN(C)CCNC(=O)CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S	ZINC000054361032	523624587	/nfs/dbraw/zinc/62/45/87/523624587.db2.gz	YQHRQGHHNQDWCV-LCYFTJDESA-N	0	3	367.471	1.705	40	10		FDCBHN
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccncc3)c2C)C1=O	ZINC000408548837	537849263	/nfs/dbraw/zinc/84/92/63/537849263.db2.gz	LXTDGGDMCYNKDQ-OQLLNIDSSA-N	0	3	354.366	1.555	40	10		FDCBHN
Nc1ccc(/N=N\c2ccc(OCCN(CCO)CCO)cc2)c(N)n1	ZINC000104087323	222349618	/nfs/dbraw/zinc/34/96/18/222349618.db2.gz	LNPASUCSBMWAAL-DQRAZIAOSA-N	0	3	360.418	1.327	40	10		FDCBHN
O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2[O-])[C@@H]1O)c1ccc(F)cc1	ZINC000077264423	523279752	/nfs/dbraw/zinc/27/97/52/523279752.db2.gz	JFEFBAGRGRHQND-NXHRZFHOSA-N	0	3	360.385	1.179	40	10	biogenic,in-vitro	FDCBHN