smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNS(=O)(=O)C1=CC(C(=O)Nc2nc(-c3ccncc3)n[nH]2)=S=C1	ZINC000433088708	483968428	/nfs/dbraw/zinc/96/84/28/483968428.db2.gz	MNLDEIZYMRACFP-UHFFFAOYSA-N	0	2	364.412	-0.040	20	10		FBCDLN
COc1ccc(O)c(CNc2c(-c3nn[nH]n3)c(=O)n(C)c(=O)n2C)c1	ZINC000737107020	598914450	/nfs/dbraw/zinc/91/44/50/598914450.db2.gz	YLQALAXBSCBKQQ-UHFFFAOYSA-N	0	2	359.346	-0.410	20	10		FBCDLN
COc1cccc(CNc2c(-c3nn[nH]n3)c(=O)n(C)c(=O)n2C)c1O	ZINC000737131831	598456506	/nfs/dbraw/zinc/45/65/06/598456506.db2.gz	FFNPZGARVSKMTP-UHFFFAOYSA-N	0	2	359.346	-0.410	20	10		FBCDLN
COc1ccc(N2CCN(C(=O)C[N@H+]3C[C@H](O)C[C@H]3C(=O)[O-])CC2)cc1	ZINC000738023891	600140577	/nfs/dbraw/zinc/14/05/77/600140577.db2.gz	VVRFPZFUVRJYAK-ZBFHGGJFSA-N	0	2	363.414	-0.136	20	10		FBCDLN
COc1ccc(N2CCN(C(=O)C[N@@H+]3C[C@H](O)C[C@H]3C(=O)[O-])CC2)cc1	ZINC000738023891	600140575	/nfs/dbraw/zinc/14/05/75/600140575.db2.gz	VVRFPZFUVRJYAK-ZBFHGGJFSA-N	0	2	363.414	-0.136	20	10		FBCDLN
CS(=O)(=O)Nc1ccc(O)c(C(=O)NCCCc2n[nH]c(=O)[nH]2)c1	ZINC000748383961	660602929	/nfs/dbraw/zinc/60/29/29/660602929.db2.gz	ZDQOBKKPGFTEAX-UHFFFAOYSA-N	0	2	355.376	-0.050	20	10		FBCDLN
NC(=O)c1cnn2c1nccc2C(=O)Nc1nc(C2=S=CC=C2)n[nH]1	ZINC000763806621	660720931	/nfs/dbraw/zinc/72/09/31/660720931.db2.gz	QGPBQHMGXIKECQ-UHFFFAOYSA-N	0	2	354.355	-0.176	20	10		FBCDLN
Cn1c(=O)c(-c2nn[nH]n2)c(NCCc2ccc(O)c(O)c2)n(C)c1=O	ZINC000822599533	606481488	/nfs/dbraw/zinc/48/14/88/606481488.db2.gz	DKRZPQIMBNEHRY-UHFFFAOYSA-N	0	2	359.346	-0.670	20	10		FBCDLN
COc1c(O)c(CNC2CN(S(=O)(=O)N(C)C)C2)ccc1[N+](=O)[O-]	ZINC000862537382	661408571	/nfs/dbraw/zinc/40/85/71/661408571.db2.gz	XIYXQVHAWCXPHG-UHFFFAOYSA-N	0	2	360.392	-0.111	20	10		FBCDLN
NOCCNC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21	ZINC001185552030	840496388	/nfs/dbraw/zinc/49/63/88/840496388.db2.gz	AKSSBEXRAFLPEA-RXMQYKEDSA-N	0	2	350.283	-0.414	20	10		FBCDLN
NOCCNC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21	ZINC001185552031	840495935	/nfs/dbraw/zinc/49/59/35/840495935.db2.gz	AKSSBEXRAFLPEA-YFKPBYRVSA-N	0	2	350.283	-0.414	20	10		FBCDLN
CCOCCN1C(=O)COCC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001270741785	836232037	/nfs/dbraw/zinc/23/20/37/836232037.db2.gz	GYIFNIVFOHMFGY-UHFFFAOYSA-N	0	2	351.359	-0.417	20	10		FBCDLN
COCCCN1CC2(CN(C(=O)c3cc(O)[nH]c(=O)c3)C2)OCC1=O	ZINC001270742083	836231866	/nfs/dbraw/zinc/23/18/66/836231866.db2.gz	IJMVFXHATYFBNO-UHFFFAOYSA-N	0	2	351.359	-0.417	20	10		FBCDLN
CCOCCN1CC2(CN(C(=O)c3cc(O)[nH]c(=O)c3)C2)OCC1=O	ZINC001270742642	836232777	/nfs/dbraw/zinc/23/27/77/836232777.db2.gz	VZNZIMCXIFSRLW-UHFFFAOYSA-N	0	2	351.359	-0.417	20	10		FBCDLN
COCCCN1C(=O)COCC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001270742873	836232722	/nfs/dbraw/zinc/23/27/22/836232722.db2.gz	RCTAKQVCMVLMFJ-UHFFFAOYSA-N	0	2	351.359	-0.417	20	10		FBCDLN
CN(C)C(=O)CN1CCO[C@H]2CN(C(=O)c3cc(O)[nH]c(=O)c3)C[C@H]21	ZINC001271796705	836392695	/nfs/dbraw/zinc/39/26/95/836392695.db2.gz	IMLPBVGRBDJHFT-NEPJUHHUSA-N	0	2	350.375	-0.894	20	10		FBCDLN
CN(C)C(=O)CN1CCO[C@H]2CN(C(=O)c3cc(O)[nH]c(=O)c3)C[C@@H]21	ZINC001271796706	836392958	/nfs/dbraw/zinc/39/29/58/836392958.db2.gz	IMLPBVGRBDJHFT-RYUDHWBXSA-N	0	2	350.375	-0.894	20	10		FBCDLN
CN(C)C(=O)CN1C[C@@H]2CN(C(=O)c3cc(O)[nH]c(=O)c3)C[C@H](C1)O2	ZINC001271797070	836392934	/nfs/dbraw/zinc/39/29/34/836392934.db2.gz	KRDQPHYCABTFFU-TXEJJXNPSA-N	0	2	350.375	-0.894	20	10		FBCDLN
COCCOCN1CCO[C@H]2CN(C(=O)c3cc(O)[nH]c(=O)c3)C[C@H]21	ZINC001271800611	836394451	/nfs/dbraw/zinc/39/44/51/836394451.db2.gz	DZOYBFGPPUDDJO-OLZOCXBDSA-N	0	2	353.375	-0.362	20	10		FBCDLN
COCCOCN1CCO[C@H]2CN(C(=O)c3cc(O)[nH]c(=O)c3)C[C@@H]21	ZINC001271800612	836394878	/nfs/dbraw/zinc/39/48/78/836394878.db2.gz	DZOYBFGPPUDDJO-STQMWFEESA-N	0	2	353.375	-0.362	20	10		FBCDLN
CN(C)S(=O)(=O)N1CC2(C1)CCN(C(=O)c1cc(O)[nH]c(=O)c1)CC2	ZINC001271801050	836393476	/nfs/dbraw/zinc/39/34/76/836393476.db2.gz	HJBOKOXSKASQRW-UHFFFAOYSA-N	0	2	370.431	-0.163	20	10		FBCDLN
CN(C)S(=O)(=O)N1CCC2(CN(C(=O)c3cc(O)[nH]c(=O)c3)C2)C1	ZINC001271801079	836393339	/nfs/dbraw/zinc/39/33/39/836393339.db2.gz	HTZHTMTUXHMXQB-UHFFFAOYSA-N	0	2	356.404	-0.553	20	10		FBCDLN
COCCOCN1C[C@@H]2CN(C(=O)c3cc(O)[nH]c(=O)c3)C[C@H](C1)O2	ZINC001271801130	836394399	/nfs/dbraw/zinc/39/43/99/836394399.db2.gz	IFHLFXDVJNALIJ-BETUJISGSA-N	0	2	353.375	-0.362	20	10		FBCDLN
COCCOCN1C[C@@H]2COC[C@H](C1)N2C(=O)c1cc(O)[nH]c(=O)c1	ZINC001271801132	836394636	/nfs/dbraw/zinc/39/46/36/836394636.db2.gz	IFUJFLPQQHXOBB-BETUJISGSA-N	0	2	353.375	-0.362	20	10		FBCDLN
CN(C)S(=O)(=O)N1CC2(C1)CCCN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001271802474	836395403	/nfs/dbraw/zinc/39/54/03/836395403.db2.gz	VFXNPBPFQNPQJY-UHFFFAOYSA-N	0	2	370.431	-0.163	20	10		FBCDLN
CS(=O)(=O)CCNC(=O)[C@@H]1CC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001272159823	836494916	/nfs/dbraw/zinc/49/49/16/836494916.db2.gz	GIMJLCBNAVFJJQ-JTQLQIEISA-N	0	2	369.399	-0.884	20	10		FBCDLN
CS(=O)(=O)CCNC(=O)[C@H]1CC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001272159825	836494939	/nfs/dbraw/zinc/49/49/39/836494939.db2.gz	GIMJLCBNAVFJJQ-SNVBAGLBSA-N	0	2	369.399	-0.884	20	10		FBCDLN
CS(=O)(=O)CCNC(=O)[C@]12C[C@H]1CCN2C(=O)c1cc(O)[nH]c(=O)c1	ZINC001272160195	836495128	/nfs/dbraw/zinc/49/51/28/836495128.db2.gz	JIKVOKKLXBMXGP-BMIGLBTASA-N	0	2	369.399	-0.742	20	10		FBCDLN
CS(=O)(=O)CCNC(=O)[C@@]12C[C@@H]1CCN2C(=O)c1cc(O)[nH]c(=O)c1	ZINC001272160198	836495152	/nfs/dbraw/zinc/49/51/52/836495152.db2.gz	JIKVOKKLXBMXGP-ZUZCIYMTSA-N	0	2	369.399	-0.742	20	10		FBCDLN
CS(=O)(=O)CCNC(=O)C12CC(NC(=O)c3cc(O)[nH]c(=O)c3)(C1)C2	ZINC001272160517	836495140	/nfs/dbraw/zinc/49/51/40/836495140.db2.gz	OAJDWCARLRGVRZ-UHFFFAOYSA-N	0	2	369.399	-0.694	20	10		FBCDLN
CS(=O)(=O)CCNC(=O)[C@@]12C[C@@H]1CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001272160899	836494950	/nfs/dbraw/zinc/49/49/50/836494950.db2.gz	OZSVXQAWMLXVGF-MEBBXXQBSA-N	0	2	369.399	-0.884	20	10		FBCDLN
O=C(NCC(F)F)C1=NO[C@@H]2CN(C(=O)c3cc(O)[nH]c(=O)c3)C[C@H]12	ZINC001272161592	836494776	/nfs/dbraw/zinc/49/47/76/836494776.db2.gz	VTMSEUPXCNMWMO-JGVFFNPUSA-N	0	2	356.285	-0.299	20	10		FBCDLN
CCNS(=O)(=O)[C@H]1CC[N@@H+](Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)C1	ZINC001329696323	849795564	/nfs/dbraw/zinc/79/55/64/849795564.db2.gz	OGERSFKMEDABNQ-JTQLQIEISA-N	0	2	369.403	-0.353	20	10		FBCDLN
CCNS(=O)(=O)[C@H]1CC[N@H+](Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)C1	ZINC001329696323	849795560	/nfs/dbraw/zinc/79/55/60/849795560.db2.gz	OGERSFKMEDABNQ-JTQLQIEISA-N	0	2	369.403	-0.353	20	10		FBCDLN
CCNS(=O)(=O)[C@@H]1CC[N@@H+](Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)C1	ZINC001329696324	849795180	/nfs/dbraw/zinc/79/51/80/849795180.db2.gz	OGERSFKMEDABNQ-SNVBAGLBSA-N	0	2	369.403	-0.353	20	10		FBCDLN
CCNS(=O)(=O)[C@@H]1CC[N@H+](Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)C1	ZINC001329696324	849795169	/nfs/dbraw/zinc/79/51/69/849795169.db2.gz	OGERSFKMEDABNQ-SNVBAGLBSA-N	0	2	369.403	-0.353	20	10		FBCDLN
CS(=O)(=O)N1CCC[N@@H+](Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)CC1	ZINC001332630233	850250471	/nfs/dbraw/zinc/25/04/71/850250471.db2.gz	FREWOSCBUHYTLB-UHFFFAOYSA-N	0	2	369.403	-0.400	20	10		FBCDLN
CS(=O)(=O)N1CCC[N@H+](Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)CC1	ZINC001332630233	850250465	/nfs/dbraw/zinc/25/04/65/850250465.db2.gz	FREWOSCBUHYTLB-UHFFFAOYSA-N	0	2	369.403	-0.400	20	10		FBCDLN