smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1N1C[C@@H]2C[C@@H](c3ccc(C#CC(C)(C)O)s3)N3CCC[C@@]23C1=O	ZINC000012303432	524579765	/nfs/dbraw/zinc/57/97/65/524579765.db2.gz	IZZCKYJFFKIABF-SZUKKWSHSA-N	0	1	436.577	3.822	10	30		IHEEMN
C=CCN(c1ccccc1)c1nc2c(c(OCC(=O)[O-])n1)C[N@H+](Cc1ccccc1)CC2	ZINC000073698509	518818391	/nfs/dbraw/zinc/81/83/91/518818391.db2.gz	LVDJXAYBYVVBED-UHFFFAOYSA-N	0	1	430.508	3.822	10	30		IHEEMN
C=CCN(c1ccccc1)c1nc2c(c(OCC(=O)[O-])n1)C[N@@H+](Cc1ccccc1)CC2	ZINC000073698509	518818396	/nfs/dbraw/zinc/81/83/96/518818396.db2.gz	LVDJXAYBYVVBED-UHFFFAOYSA-N	0	1	430.508	3.822	10	30		IHEEMN
Cc1ccccc1OCC(=O)N1CC[C@@]2(C1)Nc1cccnc1N=C2NCc1ccccc1	ZINC000096309978	569392483	/nfs/dbraw/zinc/39/24/83/569392483.db2.gz	HDBRSAWDQKNUNO-SANMLTNESA-N	0	1	441.535	3.876	10	30		IHEEMN
CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2N=Cc2ccc(OC)cc2)c1	ZINC000006173356	562946413	/nfs/dbraw/zinc/94/64/13/562946413.db2.gz	RXHAWMBLEZDHBV-KGENOOAVSA-N	0	1	445.570	3.529	10	30		IHEEMN
Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2	ZINC000013657730	526321918	/nfs/dbraw/zinc/32/19/18/526321918.db2.gz	TZDQUZYIATYIIL-PNZAFPDCSA-N	0	1	445.180	3.680	10	30		IHEEMN
Cc1ccccc1OCC(=O)N1CC[C@]2(C1)Nc1cccnc1N=C2NCc1ccccc1	ZINC000096309977	569392449	/nfs/dbraw/zinc/39/24/49/569392449.db2.gz	HDBRSAWDQKNUNO-AREMUKBSSA-N	0	1	441.535	3.876	10	30		IHEEMN
COc1ccc(S(=O)(=O)N=C2CC(=Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1	ZINC000096129899	524995660	/nfs/dbraw/zinc/99/56/60/524995660.db2.gz	BQUUTNOUIXDXTN-NJNXFGOHSA-N	0	1	434.473	3.771	10	30		IHEEMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1Cl	ZINC000103106673	523371883	/nfs/dbraw/zinc/37/18/83/523371883.db2.gz	GZJWXPATSGRIBU-LCPUNJGISA-N	0	1	428.916	3.640	10	30		IHEEMN
Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2	ZINC000012339764	556403385	/nfs/dbraw/zinc/40/33/85/556403385.db2.gz	TZDQUZYIATYIIL-GCVYWESOSA-N	0	1	445.180	3.680	10	30		IHEEMN
COc1ccc(CNC(=O)CSc2n[n-]c(N=[NH+]C(C)=CCc3ccccc3)n2)cc1	ZINC000020157445	556993373	/nfs/dbraw/zinc/99/33/73/556993373.db2.gz	DMBLLVNEKRTUIU-CAOMVYFCSA-N	0	1	436.541	3.723	10	30		IHEEMN
C#CCOC[C@H](O)CN(Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000036146598	518312606	/nfs/dbraw/zinc/31/26/06/518312606.db2.gz	RAOBDOVMSUKBOC-UXHICEINSA-N	0	1	447.362	3.999	10	30		IHEEMN
C#CCOC[C@H](O)CN(Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000104985127	568623404	/nfs/dbraw/zinc/62/34/04/568623404.db2.gz	RAOBDOVMSUKBOC-WOJBJXKFSA-N	0	1	447.362	3.999	10	30		IHEEMN
N#Cc1ccc(NC(=O)c2cc(Br)ccc2O)c(I)c1	ZINC000048544547	569258066	/nfs/dbraw/zinc/25/80/66/569258066.db2.gz	QPAVYXXSHXJAHZ-UHFFFAOYSA-N	0	1	443.038	3.883	10	30		IHEEMN
C#CCOC[C@@H](O)CN(Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000036146599	518306131	/nfs/dbraw/zinc/30/61/31/518306131.db2.gz	RAOBDOVMSUKBOC-PMACEKPBSA-N	0	1	447.362	3.999	10	30		IHEEMN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccco2)cc1	ZINC000100446374	522172080	/nfs/dbraw/zinc/17/20/80/522172080.db2.gz	KHIGIYZMCTUXBY-AGGMBTAESA-N	0	1	447.443	3.697	10	30		IHEEMN
N#CCCCN1CCN(C(=O)c2ccc(-c3[nH]nc4c3COc3ccccc3-4)cc2)CC1	ZINC000023333191	557346963	/nfs/dbraw/zinc/34/69/63/557346963.db2.gz	COXQTZYKFQGUBO-UHFFFAOYSA-N	0	1	427.508	3.698	10	30		IHEEMN
C#CCOC[C@@H](O)CN(Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000104985129	568623563	/nfs/dbraw/zinc/62/35/63/568623563.db2.gz	RAOBDOVMSUKBOC-VQTJNVASSA-N	0	1	447.362	3.999	10	30		IHEEMN
O=C(CSc1nnc(N=[NH+]C2CCCCC2)[n-]1)NCc1ccc(C(F)(F)F)cc1	ZINC000020457874	527049393	/nfs/dbraw/zinc/04/93/93/527049393.db2.gz	CCFLRTBLCMGCNW-UHFFFAOYSA-N	0	1	426.468	3.964	10	30		IHEEMN