smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN=Nc1ccccc1)[NH2+]Nc1ccccc1	ZINC000004721331	552472802	/nfs/dbraw/zinc/47/28/02/552472802.db2.gz	MLNCNATWGIZADS-YYFWRUOFSA-N	1	2	598.609	2.842	40	30		KFEBLO
COc1ccc2[nH]cc(CCNC(Nc3nc(C)cc(C)n3)=[NH+]C(=S)[N-]CCC[NH+]3CCOCC3)c2c1	ZINC000014158492	1059782932	/nfs/dbraw/zinc/78/29/32/1059782932.db2.gz	KBGLVCXQNGTDQB-UHFFFAOYSA-N	1	2	524.695	2.780	40	30		KFEBLO
COc1ccc([N+](=O)[O-])cc1CN=Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CC[NH+](C)CC2)n1	ZINC000014921274	553521465	/nfs/dbraw/zinc/52/14/65/553521465.db2.gz	IBVBGTURZGBWRZ-OEAKJJBVSA-N	1	2	508.499	2.638	40	30		KFEBLO
O=C1Nc2ccccc2C1=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1	ZINC000059489828	554398779	/nfs/dbraw/zinc/39/87/79/554398779.db2.gz	VGHKAKICWXYDEM-UHFFFAOYSA-N	1	2	520.571	2.870	40	30		KFEBLO
C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O	ZINC000067898891	554535236	/nfs/dbraw/zinc/53/52/36/554535236.db2.gz	JEPLQQSQRWVWGH-DQZWIMGWSA-N	1	2	510.679	2.564	40	30	biogenic,in-vitro	KFEBLO
C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O	ZINC000067898892	291768065	/nfs/dbraw/zinc/76/80/65/291768065.db2.gz	JEPLQQSQRWVWGH-AZCBIJCDSA-N	1	2	510.679	2.564	40	30	biogenic,in-vitro	KFEBLO
NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCCCC2)CC1	ZINC000100421740	554385731	/nfs/dbraw/zinc/38/57/31/554385731.db2.gz	MLMPFXOSJCUQQD-WGOQTCKBSA-N	1	2	559.605	2.825	40	30		KFEBLO
CN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)C1=O	ZINC000103766148	555473411	/nfs/dbraw/zinc/47/34/11/555473411.db2.gz	XFCVJIITBAYMPG-FVDSYPCUSA-N	1	2	534.598	2.894	40	30		KFEBLO
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN=Nc1ccccc1)[NH2+]Nc1ccccc1	ZINC000104253472	571377888	/nfs/dbraw/zinc/37/78/88/571377888.db2.gz	MLNCNATWGIZADS-VQKDTRPBSA-N	1	2	598.609	2.842	40	30		KFEBLO
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN=Nc1ccccc1)[NH2+]Nc1ccccc1	ZINC000104253476	571377875	/nfs/dbraw/zinc/37/78/75/571377875.db2.gz	MLNCNATWGIZADS-CVBAJSRXSA-N	1	2	598.609	2.842	40	30		KFEBLO
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN=Nc1ccccc1)[NH2+]Nc1ccccc1	ZINC000104253480	571377931	/nfs/dbraw/zinc/37/79/31/571377931.db2.gz	MLNCNATWGIZADS-IPPCCTMASA-N	1	2	598.609	2.842	40	30		KFEBLO
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCn1cc[nH+]c1	ZINC000118920419	571445885	/nfs/dbraw/zinc/44/58/85/571445885.db2.gz	RYQGATQKZXBYNI-UWTRAULOSA-N	1	2	569.699	2.516	40	30		KFEBLO
C=CC/[NH+]=C/[C@]12CC[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	ZINC000118921194	571446155	/nfs/dbraw/zinc/44/61/55/571446155.db2.gz	OCOPISHUWCHCIR-GGYNRMOOSA-N	1	2	573.727	2.837	40	30		KFEBLO
C=CC/[NH+]=C/[C@]12CC[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	ZINC000118921196	571446138	/nfs/dbraw/zinc/44/61/38/571446138.db2.gz	OCOPISHUWCHCIR-NFBPFNCMSA-N	1	2	573.727	2.837	40	30		KFEBLO
C=CC/[NH+]=C/[C@]12CC[C@@H](O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	ZINC000118921198	571446170	/nfs/dbraw/zinc/44/61/70/571446170.db2.gz	OCOPISHUWCHCIR-JYGJXJTASA-N	1	2	573.727	2.837	40	30		KFEBLO
C=CC/[NH+]=C/[C@]12CC[C@@H](O[C@H]3C[C@@H](O)[C@H](O)[C@H](C)O3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	ZINC000118921200	571446184	/nfs/dbraw/zinc/44/61/84/571446184.db2.gz	OCOPISHUWCHCIR-LXSLFYIESA-N	1	2	573.727	2.837	40	30		KFEBLO
CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)C1	ZINC000150401632	571478396	/nfs/dbraw/zinc/47/83/96/571478396.db2.gz	ZGUUTUPRYSJBTJ-XRDWFJMKSA-N	1	2	658.738	2.920	40	30		KFEBLO
CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)C1	ZINC000150401638	571478363	/nfs/dbraw/zinc/47/83/63/571478363.db2.gz	ZGUUTUPRYSJBTJ-KLHGDHNKSA-N	1	2	658.738	2.920	40	30		KFEBLO
COC(=O)c1cc(C(=O)OC)c(C/C(NNC(N)=S)=[NH+]\c2c(C)cccc2C)nc1C/C(=N\NC(N)=S)C(=O)Nc1c(C)cccc1C	ZINC000150441223	571498389	/nfs/dbraw/zinc/49/83/89/571498389.db2.gz	ZMTMAUUNSNEEDT-RQXXSLPSSA-N	1	2	691.840	2.869	40	30		KFEBLO
CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)CC1	ZINC000150452542	571503200	/nfs/dbraw/zinc/50/32/00/571503200.db2.gz	WHHQRIPQJURUGQ-ZCTHSVRISA-N	1	2	666.717	2.936	40	30		KFEBLO
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	ZINC000257199218	572306194	/nfs/dbraw/zinc/30/61/94/572306194.db2.gz	WTQHODYWVQKVNY-GPAHJRFGSA-N	1	2	605.769	2.688	40	30		KFEBLO
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	ZINC000257199219	572306185	/nfs/dbraw/zinc/30/61/85/572306185.db2.gz	WTQHODYWVQKVNY-LSHVAKGTSA-N	1	2	605.769	2.688	40	30		KFEBLO
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O	ZINC000257199220	572306196	/nfs/dbraw/zinc/30/61/96/572306196.db2.gz	WTQHODYWVQKVNY-YEMYDPTNSA-N	1	2	605.769	2.688	40	30		KFEBLO
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O	ZINC000257199221	572306202	/nfs/dbraw/zinc/30/62/02/572306202.db2.gz	WTQHODYWVQKVNY-ZCBYVEFESA-N	1	2	605.769	2.688	40	30		KFEBLO
CN1CCc2c(C#N)c(NC(=O)CSCC(=O)Nc3sc4c(c3C#N)CC[N@H+](C)C4)sc2C1	ZINC000408586669	572266269	/nfs/dbraw/zinc/26/62/69/572266269.db2.gz	POMUKIJNOHJMGB-UHFFFAOYSA-N	1	2	500.675	2.839	40	30		KFEBLO
CN1CCc2c(C#N)c(NC(=O)CSCC(=O)Nc3sc4c(c3C#N)CC[N@@H+](C)C4)sc2C1	ZINC000408586669	572266268	/nfs/dbraw/zinc/26/62/68/572266268.db2.gz	POMUKIJNOHJMGB-UHFFFAOYSA-N	1	2	500.675	2.839	40	30		KFEBLO
C=CC(=O)N[C@H]1CCOCC1=NC1NC=c2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2=[NH+]1	ZINC001560406064	1059780544	/nfs/dbraw/zinc/78/05/44/1059780544.db2.gz	IQESUWUBINEVIW-INIZCTEOSA-N	1	2	502.378	2.617	40	30		KFEBLO