smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC(=O)Nc1cc(C)c(C(=O)N2CCC([N@@H+](C)CCc3ccccc3)CC2)c([N+](=O)[O-])c1	ZINC000026816927	563035446	/nfs/dbraw/zinc/03/54/46/563035446.db2.gz	GJWYTBGQACNLKE-UHFFFAOYSA-N	1	1	452.555	4.031	1	5		JIBFMO
O=C(NCCCCc1ccccc1)[C@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059785500	563209173	/nfs/dbraw/zinc/20/91/73/563209173.db2.gz	UZSJSDASZRZPIR-UHSQPCAPSA-N	1	1	498.583	4.339	3	5		JIBFMO
Cn1ccc2ccc3c4[nH]c5c(cccc5CCCN5CC[NH+](C)CC5)c4c4c(c3c21)C(=O)NC4=O	ZINC000022452042	563017023	/nfs/dbraw/zinc/01/70/23/563017023.db2.gz	ATHMTZOFUCSRPV-UHFFFAOYSA-N	1	1	479.584	4.030	1	5		JIBFMO
CCOC(=O)C1=C(C)N=C(C)N(C(=O)OCC[N@@H+](C)Cc2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000026490840	563028472	/nfs/dbraw/zinc/02/84/72/563028472.db2.gz	BGESPNAQTXZTCW-XMMPIXPASA-N	1	1	494.548	4.476	1	5		JIBFMO
CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N(CC[N@@H+](C)Cc2ccccc2)C(=O)N1	ZINC000027892886	563052908	/nfs/dbraw/zinc/05/29/08/563052908.db2.gz	YMQZIAHMOKVIEJ-QHCPKHFHSA-N	1	1	466.538	4.019	1	5		JIBFMO
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N(CC[N@@H+](C)Cc2ccccc2)C(=O)N1	ZINC000027892880	563052943	/nfs/dbraw/zinc/05/29/43/563052943.db2.gz	YMQZIAHMOKVIEJ-HSZRJFAPSA-N	1	1	466.538	4.019	1	5		JIBFMO
CCC[N@@H+](CCCCNc1ccc([N+](=O)[O-])c2nonc21)[C@@H]1COc2cccc(OC)c2C1	ZINC000029560420	563106990	/nfs/dbraw/zinc/10/69/90/563106990.db2.gz	HLUXBGATERNGEH-INIZCTEOSA-N	1	1	455.515	4.047	1	5		JIBFMO
C[N@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCn1c2ccccc2c2ccccc21	ZINC000040866319	563151136	/nfs/dbraw/zinc/15/11/36/563151136.db2.gz	GRDUAFHKDVPDQM-UHFFFAOYSA-N	1	1	485.588	4.373	1	5		JIBFMO
CCOC(=O)C1=C(C)N=C(C)N(C(=O)OCC[N@@H+](C)Cc2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000026490845	563028504	/nfs/dbraw/zinc/02/85/04/563028504.db2.gz	BGESPNAQTXZTCW-DEOSSOPVSA-N	1	1	494.548	4.476	1	5		JIBFMO
CCC[N@@H+](CCCCNc1ccc([N+](=O)[O-])c2nonc21)[C@H]1COc2cccc(OC)c2C1	ZINC000029560424	563106984	/nfs/dbraw/zinc/10/69/84/563106984.db2.gz	HLUXBGATERNGEH-MRXNPFEDSA-N	1	1	455.515	4.047	1	5		JIBFMO
O=C(NCCCCc1ccccc1)[C@@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059785499	563209212	/nfs/dbraw/zinc/20/92/12/563209212.db2.gz	UZSJSDASZRZPIR-GGXMVOPNSA-N	1	1	498.583	4.339	3	5		JIBFMO
COC[C@@H]1C[C@H](COC)[C@H]2[NH2+][C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	ZINC000027551032	563045953	/nfs/dbraw/zinc/04/59/53/563045953.db2.gz	KZUFDOMTNKRDOD-FYXLEKITSA-N	1	1	494.551	4.315	1	5		JIBFMO
COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc1)CC2	ZINC000029062769	563093979	/nfs/dbraw/zinc/09/39/79/563093979.db2.gz	OPEFHOQGDRRMFK-UHFFFAOYSA-N	1	1	461.518	4.465	1	5		JIBFMO
CCOC(=O)N1C(C)=NC(C)=C(C(=O)OCC[N@@H+](C)Cc2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000026476345	563028148	/nfs/dbraw/zinc/02/81/48/563028148.db2.gz	ADCRHBGKHKMHMJ-DEOSSOPVSA-N	1	1	494.548	4.476	1	5		JIBFMO
O=C1NC(=O)c2c1c1c3ccc(C[NH+]4CCOCC4)cc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000014945590	563006656	/nfs/dbraw/zinc/00/66/56/563006656.db2.gz	GYEYQBWBBUTVAF-UHFFFAOYSA-N	1	1	464.525	4.091	1	5		JIBFMO
COC[C@H]1C[C@H](COC)[C@H]2[NH2+][C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	ZINC000027551040	563045986	/nfs/dbraw/zinc/04/59/86/563045986.db2.gz	KZUFDOMTNKRDOD-BSXKMYNKSA-N	1	1	494.551	4.315	1	5		JIBFMO
O=C(N[C@@H]1CCc2ccccc21)[C@@]12C[N@@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059785779	563209209	/nfs/dbraw/zinc/20/92/09/563209209.db2.gz	GROYXXKYNKBMIG-BXTSTYNKSA-N	1	1	482.540	4.004	3	5		JIBFMO
C[NH+]1CCN(c2ccc3[nH]c(-c4ccc5nc(-c6ccc([N+](=O)[O-])c(N)c6)[nH]c5c4)nc3c2)CC1	ZINC000045194013	563176895	/nfs/dbraw/zinc/17/68/95/563176895.db2.gz	KASUFKXQYSJFSG-UHFFFAOYSA-N	1	1	468.521	4.015	1	5		JIBFMO
O=C(NCCCCc1ccccc1)[C@@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000059785501	563209176	/nfs/dbraw/zinc/20/91/76/563209176.db2.gz	AJVHLBIZFWJCAE-GGXMVOPNSA-N	1	1	498.583	4.339	3	5	aggregator	JIBFMO
O=C(NCCCCc1ccccc1)[C@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000059785502	563209200	/nfs/dbraw/zinc/20/92/00/563209200.db2.gz	AJVHLBIZFWJCAE-UHSQPCAPSA-N	1	1	498.583	4.339	3	5	aggregator	JIBFMO
CNC(=O)Oc1ccc2c(c1)C[N@@H+](CCCOc1ccc3c(c1)oc1ccccc1c3=O)CC2	ZINC000013864715	563004004	/nfs/dbraw/zinc/00/40/04/563004004.db2.gz	GUFZMXQAUJGGTP-UHFFFAOYSA-N	1	1	458.514	4.492	1	5		JIBFMO
CNC(=O)Oc1ccc2c(c1)C[N@H+](CCCOc1ccc3c(c1)oc1ccccc1c3=O)CC2	ZINC000013864715	563004006	/nfs/dbraw/zinc/00/40/06/563004006.db2.gz	GUFZMXQAUJGGTP-UHFFFAOYSA-N	1	1	458.514	4.492	1	5		JIBFMO
COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc1)CC2	ZINC000040900435	563154644	/nfs/dbraw/zinc/15/46/44/563154644.db2.gz	CJHWDSXWAYHSKN-UHFFFAOYSA-N	1	1	491.544	4.230	1	5		JIBFMO
CCOC(=O)c1c(C)[nH+]c(C)cc1NCc1ccc2c(c1)c(=O)c1ccccc1cc2-c1nn[nH]n1	ZINC000013742172	562987282	/nfs/dbraw/zinc/98/72/82/562987282.db2.gz	LRTRZLGGAOWDNL-UHFFFAOYSA-N	1	1	480.528	4.334	1	5		JIBFMO
C[N@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c43)C[C@H]21	ZINC000029038733	563090975	/nfs/dbraw/zinc/09/09/75/563090975.db2.gz	NLNAFNZFBHZFQC-AYPBNUJASA-N	1	1	493.995	4.038	1	5		JIBFMO
CCOC(=O)N1C(C)=NC(C)=C(C(=O)OCC[N@@H+](C)Cc2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000026476352	563028143	/nfs/dbraw/zinc/02/81/43/563028143.db2.gz	ADCRHBGKHKMHMJ-XMMPIXPASA-N	1	1	494.548	4.476	1	5		JIBFMO
COC[C@@H]1C[C@@H](COC)[C@H]2[NH2+][C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	ZINC000027551028	563045979	/nfs/dbraw/zinc/04/59/79/563045979.db2.gz	KZUFDOMTNKRDOD-IFRHOVDESA-N	1	1	494.551	4.315	1	5		JIBFMO
O=C(N[C@@H]1CCc2ccccc21)[C@@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059785778	563209184	/nfs/dbraw/zinc/20/91/84/563209184.db2.gz	GROYXXKYNKBMIG-INNMJMHTSA-N	1	1	482.540	4.004	3	5		JIBFMO
O=C(N[C@@H]1CCc2ccccc21)[C@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000013478409	562967228	/nfs/dbraw/zinc/96/72/28/562967228.db2.gz	GROYXXKYNKBMIG-SKVJQKLOSA-N	1	1	482.540	4.004	3	5		JIBFMO
CC[N@@H+](CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4)C(C)C	ZINC000028520400	563066179	/nfs/dbraw/zinc/06/61/79/563066179.db2.gz	OEDTUCGXUBRFNL-UHFFFAOYSA-N	1	1	463.534	4.179	1	5		JIBFMO
COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2	ZINC000029062347	563093969	/nfs/dbraw/zinc/09/39/69/563093969.db2.gz	JMEQSJIJVWFGMT-UHFFFAOYSA-N	1	1	461.518	4.465	1	5		JIBFMO
CC(=O)OCC(COC(C)=O)(COC(C)=O)[NH2+]Cc1ccc2ccc3cccc4ccc1c2c34	ZINC000026472804	563028024	/nfs/dbraw/zinc/02/80/24/563028024.db2.gz	BPKYWDRHNJIDMA-UHFFFAOYSA-N	1	1	461.514	4.102	1	5		JIBFMO
COC[C@@H]1C[C@H](COC)[C@@H]2[NH2+][C@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	ZINC000027551036	563045968	/nfs/dbraw/zinc/04/59/68/563045968.db2.gz	KZUFDOMTNKRDOD-QLRUOVDTSA-N	1	1	494.551	4.315	1	5		JIBFMO