smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(CN=Nc2nn[n-]n2)ccc1OCC(=O)[O-]	ZINC000033154988	348144905	/nfs/dbraw/zinc/14/49/05/348144905.db2.gz	KLJAOVPZKOSTPA-XGICHPGQSA-N	-2	1	292.255	0.118	50	30		CCEAML
C/C(=N\c1ccnn1C)c1c([O-])nc([O-])sc1=O	ZINC000390834941	357745150	/nfs/dbraw/zinc/74/51/50/357745150.db2.gz	UEZYPJBTHAYISO-LFYBBSHMSA-N	-2	1	266.282	0.789	50	30		CCEAML
Cc1ccc(S(=O)([O-])=NC(=O)N[C@H](C)C(=O)[O-])cc1	ZINC000031717303	348127183	/nfs/dbraw/zinc/12/71/83/348127183.db2.gz	NJLHPTMXCDYNMR-MRVPVSSYSA-N	-2	1	286.309	0.660	50	30		CCEAML
Cc1ccc(S(=O)(=O)N=C([O-])N[C@H](C)C(=O)[O-])cc1	ZINC000031717303	348127185	/nfs/dbraw/zinc/12/71/85/348127185.db2.gz	NJLHPTMXCDYNMR-MRVPVSSYSA-N	-2	1	286.309	0.660	50	30		CCEAML
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CC[C@@H](C(=O)[O-])C2)o1	ZINC000562782506	291167428	/nfs/dbraw/zinc/16/74/28/291167428.db2.gz	VTAHBULNFJKIMN-SFYZADRCSA-N	-2	1	284.293	0.683	50	30		CCEAML
O=C([O-])c1ccccc1N/N=C1/C(=O)[N-]C(=S)NC1=O	ZINC000002421019	347967232	/nfs/dbraw/zinc/96/72/32/347967232.db2.gz	XRPUXSYIEGGTPH-UHFFFAOYSA-N	-2	1	292.276	0.524	50	30		CCEAML
O=C([O-])c1ccccc1N/N=C1\C(=O)[N-]C(=S)NC1=O	ZINC000002421019	347967236	/nfs/dbraw/zinc/96/72/36/347967236.db2.gz	XRPUXSYIEGGTPH-UHFFFAOYSA-N	-2	1	292.276	0.524	50	30		CCEAML
O=C([O-])c1ccc(N/N=C2/C(=O)[N-]C(=S)NC2=O)cc1	ZINC000017042659	348052638	/nfs/dbraw/zinc/05/26/38/348052638.db2.gz	UJCZMPDJXBTCGH-UHFFFAOYSA-N	-2	1	292.276	0.524	50	30		CCEAML
O=C([O-])c1ccc(N/N=C2\C(=O)[N-]C(=S)NC2=O)cc1	ZINC000017042659	348052641	/nfs/dbraw/zinc/05/26/41/348052641.db2.gz	UJCZMPDJXBTCGH-UHFFFAOYSA-N	-2	1	292.276	0.524	50	30		CCEAML
C=CCC1(CCCCC(=O)[O-])C(=O)[N-]C(=O)NC1=O	ZINC000043191003	277825608	/nfs/dbraw/zinc/82/56/08/277825608.db2.gz	DYDMZKDSEWJVEB-UHFFFAOYSA-N	-2	1	268.269	0.560	50	30		CCEAML
O=c1ccnc(NN=Cc2cc([N+](=O)[O-])ccc2[O-])[n-]1	ZINC000004955819	630966572	/nfs/dbraw/zinc/96/65/72/630966572.db2.gz	HCMPJWABIFZUIO-AWNIVKPZSA-N	-2	1	275.224	0.830	50	30		CCEAML
CCOC(=O)c1csc(C(C#N)=C([O-])C(=O)[O-])n1	ZINC000408525358	389373995	/nfs/dbraw/zinc/37/39/95/389373995.db2.gz	YDJAELFNOSGSEA-YFKPBYRVSA-N	-2	1	268.250	0.581	50	30		CCEAML
O=c1[n-]c(=S)[nH]c([O-])c1N=Nc1ccccc1[N+](=O)[O-]	ZINC000004293281	347992362	/nfs/dbraw/zinc/99/23/62/347992362.db2.gz	RIDVDVJKHIJGFN-UHFFFAOYSA-N	-2	1	293.264	0.734	50	30		CCEAML
COC(=O)C(C#N)=N[N-]c1ccc([N+](=O)[O-])cc1[O-]	ZINC000004616555	347999220	/nfs/dbraw/zinc/99/92/20/347999220.db2.gz	GYMZTROKSKHOLU-JYRVWZFOSA-N	-2	1	264.197	0.765	50	30		CCEAML
O=C1[N-]C(=O)C(=N[N-]c2ccccc2[N+](=O)[O-])C(=O)N1	ZINC000004199082	347991394	/nfs/dbraw/zinc/99/13/94/347991394.db2.gz	FIXGXGBHRCVWST-UHFFFAOYSA-N	-2	1	277.196	0.569	50	30	biogenic,in-vitro	CCEAML
CCOC(=O)c1csc(C(C#N)=C([O-])C(=O)[O-])n1	ZINC000408525357	389373859	/nfs/dbraw/zinc/37/38/59/389373859.db2.gz	YDJAELFNOSGSEA-RXMQYKEDSA-N	-2	1	268.250	0.581	50	30		CCEAML
O=c1cn[n-]c(=S)n1N=Cc1cc([N+](=O)[O-])ccc1[O-]	ZINC000001789193	230367078	/nfs/dbraw/zinc/36/70/78/230367078.db2.gz	DCTGBQDBPZJAIL-UUILKARUSA-N	-2	1	293.264	0.797	50	30		CCEAML
O=c1cn[n-]c(=S)n1N=Cc1cc([N+](=O)[O-])ccc1[O-]	ZINC000334159316	354856049	/nfs/dbraw/zinc/85/60/49/354856049.db2.gz	DCTGBQDBPZJAIL-UHFFFAOYSA-N	-2	1	293.264	0.423	50	30		CCEAML
O=C([O-])c1ccc(C=Nn2c(=O)cn[n-]c2=S)cc1	ZINC000000936720	304232464	/nfs/dbraw/zinc/23/24/64/304232464.db2.gz	AZJGOPWPAQMFRK-WLRTZDKTSA-N	-2	1	276.277	0.881	50	30		CCEAML
O=C([O-])c1cccc(N/N=C2/C(=O)[N-]C(=S)NC2=O)c1	ZINC000008994405	304260870	/nfs/dbraw/zinc/26/08/70/304260870.db2.gz	QLSQRRVBWUJNTL-UHFFFAOYSA-N	-2	1	292.276	0.935	50	30		CCEAML
O=C([O-])c1cccc(N/N=C2\C(=O)[N-]C(=S)NC2=O)c1	ZINC000008994405	304260871	/nfs/dbraw/zinc/26/08/71/304260871.db2.gz	QLSQRRVBWUJNTL-UHFFFAOYSA-N	-2	1	292.276	0.935	50	30		CCEAML
O=c1[n-]c(=S)[nH]c([O-])c1N=Nc1c(F)cccc1F	ZINC000006493872	348004557	/nfs/dbraw/zinc/00/45/57/348004557.db2.gz	NTSREYCFVWZUGS-UHFFFAOYSA-N	-2	1	284.247	0.264	50	30		CCEAML
COC(=O)C(C#N)=N[N-]c1ccc([N+](=O)[O-])cc1[O-]	ZINC000252460633	352514826	/nfs/dbraw/zinc/51/48/26/352514826.db2.gz	GYMZTROKSKHOLU-UHFFFAOYSA-N	-2	1	264.197	0.765	50	30		CCEAML