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@@H]1Nc2ccccc2[C@@H]1C=C1SC(=S)[N-]C1=O	ZINC000228800126	623163207	/nfs/dbraw/zinc/16/32/07/623163207.db2.gz	JXBGQGJBAFNIKX-BTNKMJATSA-N	-1	1	276.386	2.616	10	10		CFCEMM
N[C@@H](c1ccc(Br)cc1[O-])C(F)(F)F	ZINC000072190866	295295625	/nfs/dbraw/zinc/29/56/25/295295625.db2.gz	QASXNQUVZLASNT-ZETCQYMHSA-N	-1	1	270.048	2.717	10	10		CFCEMM
CC(=O)c1cc(Cl)cc(CN2[C@H](C)COC[C@H]2C)c1[O-]	ZINC000177288455	278244018	/nfs/dbraw/zinc/24/40/18/278244018.db2.gz	FUQUCZYQANKGLB-NXEZZACHSA-N	-1	1	297.782	2.857	10	10		CFCEMM
[O-]c1c(F)cccc1CN1CC(F)(F)C(F)(F)C1	ZINC000313301010	618979994	/nfs/dbraw/zinc/97/99/94/618979994.db2.gz	UXRJDFHRAMPLIA-UHFFFAOYSA-N	-1	1	267.197	2.618	10	10		CFCEMM
O=C1[N-]C(=S)C(=Cc2cccc([N+](=O)[O-])c2)S1	ZINC000072414721	374249213	/nfs/dbraw/zinc/24/92/13/374249213.db2.gz	KGRNUTJQNNZCQW-YVMONPNESA-N	-1	1	266.303	2.720	10	10		CFCEMM
CS(=O)(=O)Nc1cc(Cl)c([O-])c2ccccc12	ZINC000200089886	393747844	/nfs/dbraw/zinc/74/78/44/393747844.db2.gz	ZZOBBNPJFPANFJ-UHFFFAOYSA-N	-1	1	271.725	2.570	10	10		CFCEMM
N[C@H](c1ccc(Br)cc1[O-])C(F)(F)F	ZINC000072195683	176338174	/nfs/dbraw/zinc/33/81/74/176338174.db2.gz	QASXNQUVZLASNT-SSDOTTSWSA-N	-1	1	270.048	2.717	10	10		CFCEMM
CN(C)c1ccc(C=C2SC(=O)[N-]C2=S)cc1	ZINC000056693665	373566781	/nfs/dbraw/zinc/56/67/81/373566781.db2.gz	WZJCBKWAYFUVCJ-YFHOEESVSA-N	-1	1	264.375	2.877	10	10		CFCEMM
Cc1cc(S(=O)(=O)[N-]c2ccc(N)cc2)c(C)s1	ZINC000036283841	172577137	/nfs/dbraw/zinc/57/71/37/172577137.db2.gz	HZJQDZOIAVHLBQ-UHFFFAOYSA-N	-1	1	282.390	2.748	10	10		CFCEMM
COC(=O)c1ccc(C=C2SC(=O)[N-]C2=S)cc1	ZINC000056696251	622986545	/nfs/dbraw/zinc/98/65/45/622986545.db2.gz	YQEWVSSEEWAWFP-TWGQIWQCSA-N	-1	1	279.342	2.598	10	10		CFCEMM
CC(=O)c1cc(Cl)cc(CN2[C@H](C)COC[C@@H]2C)c1[O-]	ZINC000177288423	380325666	/nfs/dbraw/zinc/32/56/66/380325666.db2.gz	FUQUCZYQANKGLB-AOOOYVTPSA-N	-1	1	297.782	2.857	10	10		CFCEMM
NC1=CC(=NNc2cccc(S(=O)(=O)[O-])c2)C=CC1=O	ZINC000038646964	174150907	/nfs/dbraw/zinc/15/09/07/174150907.db2.gz	KAIXUKQIBZNQND-CCEZHUSRSA-N	-1	1	293.304	2.637	10	10		CFCEMM
CCC[C@@H]([NH2+]Cc1cc(Cl)cc(C(C)=O)c1[O-])C(=O)[O-]	ZINC000185047646	381522876	/nfs/dbraw/zinc/52/28/76/381522876.db2.gz	OCECFLKDGFFJEB-GFCCVEGCSA-N	-1	1	299.754	2.591	10	10		CFCEMM
CC(=Cc1ccco1)C=C1SC(=S)[N-]C1=O	ZINC000002756693	371751079	/nfs/dbraw/zinc/75/10/79/371751079.db2.gz	WWRHWDAAJLCVQX-BSIYMUDXSA-N	-1	1	251.332	2.715	10	10		CFCEMM
C[C@@H]1CN(Cc2cccc(Cl)c2[O-])C[C@@H](C)O1	ZINC000124499449	377056133	/nfs/dbraw/zinc/05/61/33/377056133.db2.gz	BCPOFIQJBVYIKZ-NXEZZACHSA-N	-1	1	255.745	2.655	10	10		CFCEMM
CC(C)(C)CC(C)(C)NC=C1SC(=S)[N-]C1=O	ZINC000584658297	348702870	/nfs/dbraw/zinc/70/28/70/348702870.db2.gz	VEIPCBSCIUKPAP-SOFGYWHQSA-N	-1	1	272.439	2.780	10	10		CFCEMM
O=C1c2oc3cc(O)cc([O-])c3c2C(=O)c2ccccc21	ZINC000013651659	372038392	/nfs/dbraw/zinc/03/83/92/372038392.db2.gz	BWOJLRXNVPTOIF-UHFFFAOYSA-N	-1	1	280.235	2.619	10	10		CFCEMM
[O-]c1c(O)c(Br)ccc1Br	ZINC000218266492	348166423	/nfs/dbraw/zinc/16/64/23/348166423.db2.gz	OFPHOXBUDUVEAS-UHFFFAOYSA-N	-1	1	267.904	2.623	10	10		CFCEMM
O=C1[N-]C(=S)S/C1=C/c1cccc(Cl)c1O	ZINC000575327269	382758645	/nfs/dbraw/zinc/75/86/45/382758645.db2.gz	KVOHNBDAJNGWFE-QPJJXVBHSA-N	-1	1	271.750	2.534	10	10		CFCEMM
CC(=O)c1cc(Cl)cc(CN2C[C@H](C)O[C@@H](C)C2)c1[O-]	ZINC000037322621	260089655	/nfs/dbraw/zinc/08/96/55/260089655.db2.gz	BSUXPXQGVZVSDT-UWVGGRQHSA-N	-1	1	297.782	2.857	10	10		CFCEMM
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])c(O)cc21	ZINC000030730397	560090796	/nfs/dbraw/zinc/09/07/96/560090796.db2.gz	UABMFOBSIHSWFQ-AWEZNQCLSA-N	-1	1	272.256	2.510	10	10	biogenic,in-vitro	CFCEMM
O=C(CSC1CCCC1)c1ccc([O-])c(O)c1	ZINC000057406892	373592552	/nfs/dbraw/zinc/59/25/52/373592552.db2.gz	CZJLPKSRHCSHFF-UHFFFAOYSA-N	-1	1	252.335	2.956	10	10		CFCEMM
CCC[C@H]([NH2+]Cc1cc(Cl)cc(C(C)=O)c1[O-])C(=O)[O-]	ZINC000185047626	381522437	/nfs/dbraw/zinc/52/24/37/381522437.db2.gz	OCECFLKDGFFJEB-LBPRGKRZSA-N	-1	1	299.754	2.591	10	10		CFCEMM
C[C@@H]1C[NH+](Cc2cc(Cl)ccc2O)C[C@@H](C)O1	ZINC000126871807	643705968	/nfs/dbraw/zinc/70/59/68/643705968.db2.gz	GONMVFISQSHVCE-NXEZZACHSA-N	-1	1	255.745	2.655	10	10		CFCEMM
Oc1ccc(F)cc1C[N@H+]1CCCC[C@H]1c1cn[nH]c1	ZINC000180160587	380626510	/nfs/dbraw/zinc/62/65/10/380626510.db2.gz	IURWEZHMOMRPAP-AWEZNQCLSA-N	-1	1	275.327	2.982	10	10		CFCEMM
C[C@H]1C[C@H]1c1ccc(C=C2SC(=S)[N-]C2=O)o1	ZINC000255961042	383487972	/nfs/dbraw/zinc/48/79/72/383487972.db2.gz	MLGAUACWGHSKQL-HDHNCBKCSA-N	-1	1	265.359	2.892	10	10		CFCEMM
Oc1ccc(F)cc1C[N@H+]1CCCC[C@@H]1c1cn[nH]c1	ZINC000180160563	380625780	/nfs/dbraw/zinc/62/57/80/380625780.db2.gz	IURWEZHMOMRPAP-CQSZACIVSA-N	-1	1	275.327	2.982	10	10		CFCEMM
[O-]c1c(O)ccc(Br)c1C(F)(F)F	ZINC000575685379	382787881	/nfs/dbraw/zinc/78/78/81/382787881.db2.gz	GQYXYYWRUVMXEI-UHFFFAOYSA-N	-1	1	257.005	2.879	10	10		CFCEMM
COc1cc(C=C2SC(=O)[N-]C2=S)ccc1O	ZINC000053992785	373491116	/nfs/dbraw/zinc/49/11/16/373491116.db2.gz	OQAQIMBZEARFQK-UITAMQMPSA-N	-1	1	267.331	2.526	10	10		CFCEMM
O=c1cc(-c2ccc(O)cc2)oc2ccc(O)c([O-])c12	ZINC000090713237	180028947	/nfs/dbraw/zinc/02/89/47/180028947.db2.gz	VMOBMZZJONPCOW-UHFFFAOYSA-N	-1	1	270.240	2.577	10	10		CFCEMM
O=c1c(O)ccc2oc(-c3ccc(O)cc3)cc([O-])c1-2	ZINC000090713237	180028948	/nfs/dbraw/zinc/02/89/48/180028948.db2.gz	VMOBMZZJONPCOW-UHFFFAOYSA-N	-1	1	270.240	2.577	10	10		CFCEMM
C[C@H]1CN(Cc2cccc(Cl)c2[O-])C[C@H](C)O1	ZINC000124499201	377056971	/nfs/dbraw/zinc/05/69/71/377056971.db2.gz	BCPOFIQJBVYIKZ-UWVGGRQHSA-N	-1	1	255.745	2.655	10	10		CFCEMM
COC(=O)[C@H](NCc1cccc(F)c1[O-])c1ccccc1	ZINC000165036660	622979432	/nfs/dbraw/zinc/97/94/32/622979432.db2.gz	VCYWGYYXVZPVSS-CQSZACIVSA-N	-1	1	289.306	2.535	10	10		CFCEMM
[O-]c1c(F)cccc1CNCC(F)(F)C(F)F	ZINC000236553889	526328289	/nfs/dbraw/zinc/32/82/89/526328289.db2.gz	ZVNPQENXGIPCEV-UHFFFAOYSA-N	-1	1	255.186	2.521	10	10		CFCEMM
O=C1CCCc2ccc3c(c21)C(=O)c1cccc([O-])c1C3=O	ZINC000575418020	382770217	/nfs/dbraw/zinc/77/02/17/382770217.db2.gz	RKIXDTKUNYZAFB-UHFFFAOYSA-N	-1	1	292.290	2.687	10	10		CFCEMM
CCN(CC)c1ccc(C=C2NC(=O)[N-]C2=S)cc1	ZINC000056695748	622986517	/nfs/dbraw/zinc/98/65/17/622986517.db2.gz	CMHQMNNUOBYHLZ-XFXZXTDPSA-N	-1	1	275.377	2.514	10	10		CFCEMM
CC(=O)c1cc(Cl)cc(CN2[C@@H](C)COC[C@@H]2C)c1[O-]	ZINC000177288443	380326147	/nfs/dbraw/zinc/32/61/47/380326147.db2.gz	FUQUCZYQANKGLB-UWVGGRQHSA-N	-1	1	297.782	2.857	10	10		CFCEMM
COC(=O)[C@@H](NCc1cccc(F)c1[O-])c1ccccc1	ZINC000165036796	622979678	/nfs/dbraw/zinc/97/96/78/622979678.db2.gz	VCYWGYYXVZPVSS-AWEZNQCLSA-N	-1	1	289.306	2.535	10	10		CFCEMM
CC(=O)c1cc(Cl)cc(CN2C[C@@H](C)O[C@H](C)C2)c1[O-]	ZINC000037322623	260089711	/nfs/dbraw/zinc/08/97/11/260089711.db2.gz	BSUXPXQGVZVSDT-NXEZZACHSA-N	-1	1	297.782	2.857	10	10		CFCEMM
CC(=O)c1cc2c(c(O)c1C)C(=O)C(=O)c1c([O-])cccc1-2	ZINC000006069003	560205019	/nfs/dbraw/zinc/20/50/19/560205019.db2.gz	CPYFLMXPZMBECD-UHFFFAOYSA-N	-1	1	296.278	2.655	10	10	in-vitro	CFCEMM
Nc1ccc([N-]S(=O)(=O)c2ccccc2Cl)cc1	ZINC000034957252	372521731	/nfs/dbraw/zinc/52/17/31/372521731.db2.gz	AXHMCDIKFAXLOB-UHFFFAOYSA-N	-1	1	282.752	2.723	10	10		CFCEMM
C[C@H]1C[NH+](Cc2cc(Cl)ccc2O)C[C@H](C)O1	ZINC000126871571	643705936	/nfs/dbraw/zinc/70/59/36/643705936.db2.gz	GONMVFISQSHVCE-UWVGGRQHSA-N	-1	1	255.745	2.655	10	10		CFCEMM
O=C1[N-]C(=S)C(=Cc2ccc([N+](=O)[O-])cc2)S1	ZINC000005013954	280281125	/nfs/dbraw/zinc/28/11/25/280281125.db2.gz	ADPLROBYTCRDQH-YVMONPNESA-N	-1	1	266.303	2.720	10	10		CFCEMM