smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=CCc1c2c(c3oc4c(cc(O)cc4C(C)(C)O)c([O-])c-3c1=O)C(C)(C)[C@@H](C)O2	ZINC000014693238	563014854	/nfs/dbraw/zinc/01/48/54/563014854.db2.gz	UZFQFSWIIKYKFR-CYBMUJFWSA-N	-1	3	438.520	5.152	1	5		IKBFHM
CC(C)=CCc1c2c(c3oc4c(cc(O)cc4C(C)(C)O)c(=O)c3c1[O-])C(C)(C)[C@@H](C)O2	ZINC000014693238	563014856	/nfs/dbraw/zinc/01/48/56/563014856.db2.gz	UZFQFSWIIKYKFR-CYBMUJFWSA-N	-1	3	438.520	5.152	1	5		IKBFHM
CC(C)Oc1c([O-])c(C(=O)Nc2ccc(NC(=N)N)cc2)cc2cc3ccccc3cc21	ZINC000026168117	563029352	/nfs/dbraw/zinc/02/93/52/563029352.db2.gz	QLMACMJQQTUPJF-UHFFFAOYSA-N	-1	3	428.492	5.043	1	5		IKBFHM
CC(=O)c1c([O-])c2cc(Cl)cc([N+](=O)[O-])c2nc1Nc1ccc(Cl)cc1Cl	ZINC000045506489	563134915	/nfs/dbraw/zinc/13/49/15/563134915.db2.gz	RPOGXQPJVKMLKU-UHFFFAOYSA-N	-1	3	426.643	5.343	1	5		IKBFHM
COc1cc2c([O-])c3c(=O)c4c(c(CC=C(C)C)c-3oc2c(O)c1OC)OC(C)(C)C=C4	ZINC000095486189	560061733	/nfs/dbraw/zinc/06/17/33/560061733.db2.gz	CAEVETBYJYICTB-UHFFFAOYSA-N	-1	3	438.476	5.068	1	5	biogenic,in-vitro	IKBFHM
O=C1[N-]C(=O)c2c1c1c3ccc(OCc4ccccc4)cc3[nH]c1c1ccc3cc[nH]c3c21	ZINC000013534992	562992370	/nfs/dbraw/zinc/99/23/70/562992370.db2.gz	SRXURAFRZBACMR-UHFFFAOYSA-N	-1	3	431.451	5.418	1	5		IKBFHM
O=C1[N-]C(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000014945582	563015332	/nfs/dbraw/zinc/01/53/32/563015332.db2.gz	YCJQPXOFHDMQBR-UHFFFAOYSA-N	-1	3	433.389	5.278	1	5		IKBFHM
O=C1[N-]C(=O)c2c1c1c3cc(Br)ccc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000014945577	563015347	/nfs/dbraw/zinc/01/53/47/563015347.db2.gz	UHLPVFFCDFISCX-UHFFFAOYSA-N	-1	3	444.288	5.021	1	5		IKBFHM
CC(C)c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3[O-])cc2)cc1	ZINC000045290308	563128725	/nfs/dbraw/zinc/12/87/25/563128725.db2.gz	SGKXPEKTYJNBGA-LHHJGKSTSA-N	-1	3	442.475	5.624	1	5		IKBFHM
CC1(C)C=Cc2c3oc4oc5c6c(cc(O)c5c(=O)c4c3cc([O-])c2O1)OC(C)(C)CC6	ZINC000015217400	291397731	/nfs/dbraw/zinc/39/77/31/291397731.db2.gz	HEJQAGASOIXAKR-UHFFFAOYSA-N	-1	3	434.444	5.391	1	5	biogenic,in-vitro	IKBFHM
COc1cc(/C=C/c2ccc(OC)c(OC)c2)cc([O-])c1/C=C/c1ccc([N+](=O)[O-])cc1	ZINC000058590826	563145434	/nfs/dbraw/zinc/14/54/34/563145434.db2.gz	HJDXNEHWCXVLPD-CGJKORLASA-N	-1	3	433.460	5.667	1	5		IKBFHM
O=C1[N-]C(=O)c2c1c1c3ccc(-c4ccncc4)cc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000014945585	563015335	/nfs/dbraw/zinc/01/53/35/563015335.db2.gz	HMNNQGZWTPTTIH-UHFFFAOYSA-N	-1	3	442.478	5.321	1	5		IKBFHM
O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=Nc1c(n[nH]c1CCc1ccccc1)[N-]2	ZINC000064539739	563155055	/nfs/dbraw/zinc/15/50/55/563155055.db2.gz	DWHHXNAQSCWNBY-UHFFFAOYSA-N	-1	3	443.894	5.983	1	5		IKBFHM
CCC(=O)c1c(=O)c2c([N+](=O)[O-])ccc(Cl)c2[n-]c1Nc1ccc(Cl)cc1Cl	ZINC000084604991	563174198	/nfs/dbraw/zinc/17/41/98/563174198.db2.gz	SZEIPVWWWLQQPZ-UHFFFAOYSA-N	-1	3	440.670	6.145	1	5		IKBFHM
CCC(=O)c1c([O-])c2c([N+](=O)[O-])ccc(Cl)c2nc1Nc1ccc(Cl)cc1Cl	ZINC000084604991	563174199	/nfs/dbraw/zinc/17/41/99/563174199.db2.gz	SZEIPVWWWLQQPZ-UHFFFAOYSA-N	-1	3	440.670	6.145	1	5		IKBFHM
O=C1[N-]C(=O)c2c1c1c3ccc(Br)cc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000014945581	563015317	/nfs/dbraw/zinc/01/53/17/563015317.db2.gz	UGBIILJIMDQRPX-UHFFFAOYSA-N	-1	3	444.288	5.021	1	5		IKBFHM
O=[N+]([O-])c1ccc([N-]c2nc(Nc3cccc(F)c3)nc(Nc3cccc(F)c3)n2)cc1	ZINC000028132434	563051347	/nfs/dbraw/zinc/05/13/47/563051347.db2.gz	OROWJOZQAPVBBT-UHFFFAOYSA-N	-1	3	435.394	5.289	1	5		IKBFHM
CC1=C(C(=O)[O-])[C@@H](c2ccccc2[N+](=O)[O-])C(C(=O)OC/C=C/c2ccccc2)=C(C)N1	ZINC000028569480	563058956	/nfs/dbraw/zinc/05/89/56/563058956.db2.gz	ZZLTYWIQWSLERQ-QWVUPUSSSA-N	-1	3	434.448	5.011	1	5		IKBFHM
O=C1[N-]C(=O)c2c1c1c3ccc(-c4cccnc4)cc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000014945584	563015329	/nfs/dbraw/zinc/01/53/29/563015329.db2.gz	AHYFSTZCDSRVKK-UHFFFAOYSA-N	-1	3	442.478	5.321	1	5		IKBFHM
CC1=C(C(=O)[O-])[C@H](c2ccccc2[N+](=O)[O-])C(C(=O)OC/C=C/c2ccccc2)=C(C)N1	ZINC000028569481	563058915	/nfs/dbraw/zinc/05/89/15/563058915.db2.gz	ZZLTYWIQWSLERQ-IYNXWWQISA-N	-1	3	434.448	5.011	1	5		IKBFHM
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1[N-]c1ccc(C(F)(F)F)cn1	ZINC000031458311	563083343	/nfs/dbraw/zinc/08/33/43/563083343.db2.gz	ZHSJDPLEMDPLAG-UHFFFAOYSA-N	-1	3	430.648	5.333	1	5		IKBFHM
Cn1ccc2ccc3c4[nH]c5cc(OCc6ccccc6)ccc5c4c4c(c3c21)C(=O)[N-]C4=O	ZINC000013534997	562992390	/nfs/dbraw/zinc/99/23/90/562992390.db2.gz	UJKRVJIQLNJQLU-UHFFFAOYSA-N	-1	3	445.478	5.429	1	5		IKBFHM