smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=S)NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000252477458	352515431	/nfs/dbraw/zinc/51/54/31/352515431.db2.gz	OGLRBZIKNNUFJE-UHFFFAOYSA-N	-2	0	256.243	0.584	50	30		CCEARL
COc1cc(CN=Nc2nnn[n-]2)ccc1OCC(=O)[O-]	ZINC000033154988	348144901	/nfs/dbraw/zinc/14/49/01/348144901.db2.gz	KLJAOVPZKOSTPA-XGICHPGQSA-N	-2	0	292.255	0.118	50	30		CCEARL
NC(=S)NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000005453789	303232478	/nfs/dbraw/zinc/23/24/78/303232478.db2.gz	OGLRBZIKNNUFJE-KMKOMSMNSA-N	-2	0	256.243	0.794	50	30		CCEARL
Cc1nnc(NN=Cc2cc([N+](=O)[O-])ccc2[O-])[n-]c1=O	ZINC000009682984	302813660	/nfs/dbraw/zinc/81/36/60/302813660.db2.gz	SPITUSQFMOLABD-LFYBBSHMSA-N	-2	0	290.239	0.945	50	30		CCEARL
Cc1n[n-]c(N/N=C/c2ccc([O-])c([N+](=O)[O-])c2)nc1=O	ZINC000019781935	348070171	/nfs/dbraw/zinc/07/01/71/348070171.db2.gz	OQCVGSPOJORKJW-LFYBBSHMSA-N	-2	0	290.239	0.533	50	30		CCEARL
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H](C)C(=O)[O-])cc1	ZINC000031717303	348127180	/nfs/dbraw/zinc/12/71/80/348127180.db2.gz	NJLHPTMXCDYNMR-MRVPVSSYSA-N	-2	0	286.309	0.660	50	30		CCEARL
O=C1C[C@@H](S(=O)(=O)[O-])c2ccccc2/C1=N/[O-]	ZINC000002913590	624494719	/nfs/dbraw/zinc/49/47/19/624494719.db2.gz	XGYNQVLREHBPNE-ZAGORRGESA-N	-2	0	255.251	0.767	50	30		CCEARL
COc1cc(CN=Nc2nnn[n-]2)cc([N+](=O)[O-])c1[O-]	ZINC000027501361	348099336	/nfs/dbraw/zinc/09/93/36/348099336.db2.gz	PKEUFBJTDGMTMI-ONNFQVAWSA-N	-2	0	279.216	0.268	50	30		CCEARL
O=c1cnnc(NN=Cc2ccc([O-])c([N+](=O)[O-])c2)[n-]1	ZINC000011330440	388770769	/nfs/dbraw/zinc/77/07/69/388770769.db2.gz	VLTMPXCTXLSLQC-NYYWCZLTSA-N	-2	0	276.212	0.225	50	30		CCEARL
O=C([O-])c1ccccc1NN=C1C(=O)[N-]C(=S)NC1=O	ZINC000002421019	347967224	/nfs/dbraw/zinc/96/72/24/347967224.db2.gz	XRPUXSYIEGGTPH-UHFFFAOYSA-N	-2	0	292.276	0.524	50	30		CCEARL
C=CCNC(=S)N/N=C\c1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000016138313	348043839	/nfs/dbraw/zinc/04/38/39/348043839.db2.gz	UURYVTAUSFWKFP-MLPAPPSSSA-N	-2	0	296.308	0.990	50	30		CCEARL
O=C([O-])c1ccc(NN=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000017042659	348052631	/nfs/dbraw/zinc/05/26/31/348052631.db2.gz	UJCZMPDJXBTCGH-UHFFFAOYSA-N	-2	0	292.276	0.524	50	30		CCEARL
N#Cc1ccc(NC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000037591115	348191839	/nfs/dbraw/zinc/19/18/39/348191839.db2.gz	GULKERUEFLHDGL-SNVBAGLBSA-N	-2	0	291.263	0.998	50	30		CCEARL
COc1ccc(-c2nc(=O)[n-]c([O-])c2C#N)cc1OC	ZINC000003205826	347979333	/nfs/dbraw/zinc/97/93/33/347979333.db2.gz	WNBDIGREZCIPLV-UHFFFAOYSA-N	-2	0	273.248	0.619	50	30		CCEARL
O=C([O-])c1ccc(NN=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000018276684	304245956	/nfs/dbraw/zinc/24/59/56/304245956.db2.gz	YFBVHTQHOCUABL-UHFFFAOYSA-N	-2	0	276.208	0.359	50	30		CCEARL
O=C1C[C@H](S(=O)(=O)[O-])c2ccccc2/C1=N/[O-]	ZINC000002913588	622780940	/nfs/dbraw/zinc/78/09/40/622780940.db2.gz	XGYNQVLREHBPNE-BLUPIXKYSA-N	-2	0	255.251	0.767	50	30		CCEARL
O=C([O-])C[C@H](NC(=S)NCc1ccccc1)C(=O)[O-]	ZINC000008772954	304081258	/nfs/dbraw/zinc/08/12/58/304081258.db2.gz	XCKYOHLCMKRVFU-VIFPVBQESA-N	-2	0	282.321	0.990	50	30		CCEARL
N#Cc1ccc(NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000037591114	348192157	/nfs/dbraw/zinc/19/21/57/348192157.db2.gz	GULKERUEFLHDGL-JTQLQIEISA-N	-2	0	291.263	0.998	50	30		CCEARL
O=C([O-])c1ccccc1NN=C1C(=O)[N-]C(=O)NC1=O	ZINC000002413438	347967333	/nfs/dbraw/zinc/96/73/33/347967333.db2.gz	QLUAQPUFYMXSOU-UHFFFAOYSA-N	-2	0	276.208	0.359	50	30		CCEARL
O=C([O-])c1cc(NN=C2C(=O)[N-]C(=O)NC2=O)ccc1O	ZINC000002429294	347966944	/nfs/dbraw/zinc/96/69/44/347966944.db2.gz	HSHCWJFCOQNVJD-UHFFFAOYSA-N	-2	0	292.207	0.065	50	30		CCEARL
N#Cc1ccc(C(C(=O)[O-])C(=O)[O-])c([N+](=O)[O-])c1	ZINC000019721607	348068398	/nfs/dbraw/zinc/06/83/98/348068398.db2.gz	SAYWCWBFHQLUQZ-UHFFFAOYSA-N	-2	0	250.166	0.719	50	30		CCEARL
C=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])C(=O)[O-]	ZINC000038528761	174143936	/nfs/dbraw/zinc/14/39/36/174143936.db2.gz	SMUGUEYZXFUXTD-ZETCQYMHSA-N	-2	0	259.258	0.995	50	30		CCEARL
O=C([O-])c1ccc(C=NNc2nncc(=O)[n-]2)cc1	ZINC000003945117	304232570	/nfs/dbraw/zinc/23/25/70/304232570.db2.gz	RSXFUVOYTRXFBA-LFYBBSHMSA-N	-2	0	259.225	0.309	50	30		CCEARL
O=C([O-])C[C@@H](NC(=S)NCc1ccccc1)C(=O)[O-]	ZINC000008772955	304073307	/nfs/dbraw/zinc/07/33/07/304073307.db2.gz	XCKYOHLCMKRVFU-SECBINFHSA-N	-2	0	282.321	0.990	50	30		CCEARL
CC(C)(O/N=C(\C(=O)[O-])c1csc(N)n1)C(=O)[O-]	ZINC000021297226	171300687	/nfs/dbraw/zinc/30/06/87/171300687.db2.gz	VNCBMEHASYISTH-XGICHPGQSA-N	-2	0	273.270	0.394	50	30		CCEARL
O=C([O-])c1cccc(NN=C2C(=O)[N-]C(=O)NC2=O)c1	ZINC000000539988	347949878	/nfs/dbraw/zinc/94/98/78/347949878.db2.gz	HFNZTHIRQHQBDF-UHFFFAOYSA-N	-2	0	276.208	0.359	50	30		CCEARL
O=C([O-])CN(/C=C/C(=O)C(F)(F)F)CC(=O)[O-]	ZINC000003273934	347980342	/nfs/dbraw/zinc/98/03/42/347980342.db2.gz	ZMGALEHAOSHFFD-OWOJBTEDSA-N	-2	0	255.148	0.103	50	30		CCEARL
O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[O-]	ZINC000012358857	348019715	/nfs/dbraw/zinc/01/97/15/348019715.db2.gz	ZPWHMYNAWBMHPK-KHPPLWFESA-N	-2	0	253.235	0.708	50	30		CCEARL
CC1(C)CC(=O)C(=CN[C@H](CC(=O)[O-])C(=O)[O-])C(=O)C1	ZINC000019790772	388793588	/nfs/dbraw/zinc/79/35/88/388793588.db2.gz	VSKAAGHROGMFPF-MRVPVSSYSA-N	-2	0	283.280	0.346	50	30	biogenic	CCEARL
O=C([O-])c1cccc(NN=C2C(=O)[N-]C(=S)NC2=O)c1	ZINC000008994405	304260864	/nfs/dbraw/zinc/26/08/64/304260864.db2.gz	QLSQRRVBWUJNTL-UHFFFAOYSA-N	-2	0	292.276	0.935	50	30		CCEARL
Cc1[n-]oc(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000102034016	397404499	/nfs/dbraw/zinc/40/44/99/397404499.db2.gz	PYMQOHNVADJHEK-FMIVXFBMSA-N	-2	0	283.265	0.634	50	30		CCEARL
Cc1nnc(NN=Cc2ccc(C(=O)[O-])cc2)[n-]c1=O	ZINC000003903008	347987690	/nfs/dbraw/zinc/98/76/90/347987690.db2.gz	FPXQCTJEJKVIKI-AWNIVKPZSA-N	-2	0	273.252	0.618	50	30		CCEARL
O=c1nc2[n-]c(NN=Cc3ccco3)nnc-2c(=O)[n-]1	ZINC000253532434	581205203	/nfs/dbraw/zinc/20/52/03/581205203.db2.gz	VNFNYPYNAMUXGX-UHFFFAOYSA-N	-2	0	273.212	0.265	50	30		CCEARL
Cc1[n-]oc(=O)c1N=Nc1cccc(S(=O)(=O)[O-])c1	ZINC000018192385	388791394	/nfs/dbraw/zinc/79/13/94/388791394.db2.gz	GPQIENWATCDQOY-XFXZXTDPSA-N	-2	0	283.265	0.634	50	30		CCEARL
O=C([O-])CC[C@@H](NOC(=O)COc1ccccc1)C(=O)[O-]	ZINC000001874616	230367187	/nfs/dbraw/zinc/36/71/87/230367187.db2.gz	HZJHIWLUMRVYDG-SNVBAGLBSA-N	-2	0	297.263	0.431	50	30		CCEARL
CC1(C)CC(=O)C(=CN[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)C1	ZINC000019790771	348070065	/nfs/dbraw/zinc/07/00/65/348070065.db2.gz	VSKAAGHROGMFPF-QMMMGPOBSA-N	-2	0	283.280	0.346	50	30	biogenic	CCEARL
CNC(=S)NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000003993178	289789446	/nfs/dbraw/zinc/78/94/46/289789446.db2.gz	QAYCFUMGRPEIKV-WCIBSUBMSA-N	-2	0	270.270	0.845	50	30		CCEARL
C=C(C[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])C(=O)[O-]	ZINC000002583208	347969706	/nfs/dbraw/zinc/96/97/06/347969706.db2.gz	SMUGUEYZXFUXTD-SSDOTTSWSA-N	-2	0	259.258	0.995	50	30		CCEARL