smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c2c(cc3c1[C@H]([C@H]1OC(=O)c4c1c(I)c(OC)c(OC)c4[N+](=O)[O-])[N@@H+](C)CC3)OCO2	ZINC000004805051	552487499	/nfs/dbraw/zinc/48/74/99/552487499.db2.gz	BMCCSLYWMBVGBY-QAPCUYQASA-N	1	1	584.319	3.395	40	5		KGBBMO
COc1c2c(cc3c1[C@H]([C@H]1OC(=O)c4c1c(I)c(OC)c(OC)c4[N+](=O)[O-])[N@H+](C)CC3)OCO2	ZINC000004805051	552487496	/nfs/dbraw/zinc/48/74/96/552487496.db2.gz	BMCCSLYWMBVGBY-QAPCUYQASA-N	1	1	584.319	3.395	40	5		KGBBMO
COc1c2c(cc3c1[C@@H]([C@H]1OC(=O)c4c1c(I)c(OC)c(OC)c4[N+](=O)[O-])[N@@H+](C)CC3)OCO2	ZINC000004805052	552487561	/nfs/dbraw/zinc/48/75/61/552487561.db2.gz	BMCCSLYWMBVGBY-YJBOKZPZSA-N	1	1	584.319	3.395	40	5		KGBBMO
COc1c2c(cc3c1[C@@H]([C@H]1OC(=O)c4c1c(I)c(OC)c(OC)c4[N+](=O)[O-])[N@H+](C)CC3)OCO2	ZINC000004805052	552487558	/nfs/dbraw/zinc/48/75/58/552487558.db2.gz	BMCCSLYWMBVGBY-YJBOKZPZSA-N	1	1	584.319	3.395	40	5		KGBBMO
COc1cc(N2C(=O)[C@@H]3[C@H]4CCC[N@H+]4[C@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)c(C)cc1[N+](=O)[O-]	ZINC000009012679	553199885	/nfs/dbraw/zinc/19/98/85/553199885.db2.gz	QFRXLTANGLMRNN-NLJLEJFHSA-N	1	1	510.934	3.305	40	5		KGBBMO
COc1cc(N2C(=O)[C@@H]3[C@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)c(C)cc1[N+](=O)[O-]	ZINC000009012679	553199883	/nfs/dbraw/zinc/19/98/83/553199883.db2.gz	QFRXLTANGLMRNN-NLJLEJFHSA-N	1	1	510.934	3.305	40	5		KGBBMO
COc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4c2ccc(Cl)c4C)[N@@H+]2CCC[C@@H]32)c(C)cc1[N+](=O)[O-]	ZINC000009289784	553234467	/nfs/dbraw/zinc/23/44/67/553234467.db2.gz	QAQJDDJXOCYEIO-FQFSEDLOSA-N	1	1	510.934	3.305	40	5		KGBBMO
COc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4c2ccc(Cl)c4C)[N@H+]2CCC[C@@H]32)c(C)cc1[N+](=O)[O-]	ZINC000009289784	553234465	/nfs/dbraw/zinc/23/44/65/553234465.db2.gz	QAQJDDJXOCYEIO-FQFSEDLOSA-N	1	1	510.934	3.305	40	5		KGBBMO
COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@H+]2[C@]32C(=O)Nc3c2cc(C)cc3Cl)c(C)cc1[N+](=O)[O-]	ZINC000016010407	553550641	/nfs/dbraw/zinc/55/06/41/553550641.db2.gz	QFRXLTANGLMRNN-SDMYACPNSA-N	1	1	510.934	3.305	40	5		KGBBMO
COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@@H+]2[C@]32C(=O)Nc3c2cc(C)cc3Cl)c(C)cc1[N+](=O)[O-]	ZINC000016010407	553550639	/nfs/dbraw/zinc/55/06/39/553550639.db2.gz	QFRXLTANGLMRNN-SDMYACPNSA-N	1	1	510.934	3.305	40	5		KGBBMO
COc1cc(N2C(=O)[C@H]3[C@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-]	ZINC000035844081	554082486	/nfs/dbraw/zinc/08/24/86/554082486.db2.gz	QAQJDDJXOCYEIO-KGIZNGARSA-N	1	1	510.934	3.305	40	5		KGBBMO
COc1cc(N2C(=O)[C@H]3[C@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-]	ZINC000035844081	554082482	/nfs/dbraw/zinc/08/24/82/554082482.db2.gz	QAQJDDJXOCYEIO-KGIZNGARSA-N	1	1	510.934	3.305	40	5		KGBBMO
COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@H+]2[C@@]32C(=O)Nc3c2cc(C)cc3Cl)c(C)cc1[N+](=O)[O-]	ZINC000035851841	554084078	/nfs/dbraw/zinc/08/40/78/554084078.db2.gz	QFRXLTANGLMRNN-SJFBNKFASA-N	1	1	510.934	3.305	40	5		KGBBMO
COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3c2cc(C)cc3Cl)c(C)cc1[N+](=O)[O-]	ZINC000035851841	554084076	/nfs/dbraw/zinc/08/40/76/554084076.db2.gz	QFRXLTANGLMRNN-SJFBNKFASA-N	1	1	510.934	3.305	40	5		KGBBMO
COc1ccc2c3nccc4c5cc(O[C@@H](C)C(=O)NCCC[NH+]6CCOCC6)ccc5n(c43)c(=O)c2c1OC	ZINC000038140759	554264161	/nfs/dbraw/zinc/26/41/61/554264161.db2.gz	XVGYVEZLIFWYBY-SFHVURJKSA-N	1	1	544.608	3.215	40	5	biogenic	KGBBMO
COc1ccc2c3nccc4c5cc(O[C@H](C)C(=O)NCCC[NH+]6CCOCC6)ccc5n(c43)c(=O)c2c1OC	ZINC000038140760	554264144	/nfs/dbraw/zinc/26/41/44/554264144.db2.gz	XVGYVEZLIFWYBY-GOSISDBHSA-N	1	1	544.608	3.215	40	5	biogenic	KGBBMO
Cc1ccccc1OC[C@@H](O)C[N@@H+](C[C@H](O)c1ccc([N+](=O)[O-])cc1)C[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000040156591	554282511	/nfs/dbraw/zinc/28/25/11/554282511.db2.gz	OTNRKAVNOJELSV-CCDWMCETSA-N	1	1	511.531	3.320	40	5		KGBBMO
COc1ccc2c3c1O[C@@H]1CC(N4CCCC4)=C(c4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])[C@]4(O)[C@H](C2)[N@@H+](C)CC[C@@]314	ZINC000103835498	571362289	/nfs/dbraw/zinc/36/22/89/571362289.db2.gz	XCKVKNCHGCJVGC-ICLSSZMYSA-N	1	1	579.566	3.321	40	5		KGBBMO
COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@H+]2[C@@]32C(=O)Nc3c2ccc(Cl)c3C)c(C)cc1[N+](=O)[O-]	ZINC000103890801	571368755	/nfs/dbraw/zinc/36/87/55/571368755.db2.gz	QAQJDDJXOCYEIO-SJFBNKFASA-N	1	1	510.934	3.305	40	5		KGBBMO
COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3c2ccc(Cl)c3C)c(C)cc1[N+](=O)[O-]	ZINC000103890801	571368754	/nfs/dbraw/zinc/36/87/54/571368754.db2.gz	QAQJDDJXOCYEIO-SJFBNKFASA-N	1	1	510.934	3.305	40	5		KGBBMO
COc1cc(N2C(=O)[C@@H]3[C@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)c(C)cc1[N+](=O)[O-]	ZINC000104130049	571374481	/nfs/dbraw/zinc/37/44/81/571374481.db2.gz	QFRXLTANGLMRNN-NQAQNOALSA-N	1	1	510.934	3.305	40	5		KGBBMO
COc1cc(N2C(=O)[C@@H]3[C@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)c(C)cc1[N+](=O)[O-]	ZINC000104130049	571374479	/nfs/dbraw/zinc/37/44/79/571374479.db2.gz	QFRXLTANGLMRNN-NQAQNOALSA-N	1	1	510.934	3.305	40	5		KGBBMO
CC[NH+]1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1	ZINC000104476108	571381097	/nfs/dbraw/zinc/38/10/97/571381097.db2.gz	ZMVGZKHDMDUDRR-UHFFFAOYSA-N	1	1	533.054	3.354	40	5		KGBBMO
CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2Cl)CC1	ZINC000105318871	571401166	/nfs/dbraw/zinc/40/11/66/571401166.db2.gz	CDGZWZGNHHWPJR-UHFFFAOYSA-N	1	1	533.054	3.354	40	5		KGBBMO
COc1ccc(N(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	ZINC000106020038	571410683	/nfs/dbraw/zinc/41/06/83/571410683.db2.gz	IERQWSPHYBAFNO-UHFFFAOYSA-N	1	1	554.625	3.152	40	5		KGBBMO
COc1ccc(N(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	ZINC000106185553	571411444	/nfs/dbraw/zinc/41/14/44/571411444.db2.gz	LLWJSXHIWVWSIU-UHFFFAOYSA-N	1	1	538.626	3.452	40	5		KGBBMO
CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2Cl)CC1	ZINC000112230616	571434167	/nfs/dbraw/zinc/43/41/67/571434167.db2.gz	UVWAKZTXXSOPNW-UHFFFAOYSA-N	1	1	533.054	3.354	40	5		KGBBMO
COc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	ZINC000224550942	571572575	/nfs/dbraw/zinc/57/25/75/571572575.db2.gz	SMGSMDPACFJNPC-UHFFFAOYSA-N	1	1	568.652	3.256	40	5		KGBBMO
COc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCOCC3)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	ZINC000224716669	571609360	/nfs/dbraw/zinc/60/93/60/571609360.db2.gz	BXULQBRGPQPUBU-UHFFFAOYSA-N	1	1	568.652	3.256	40	5		KGBBMO
O=C(NC[C@@H]1CCC[N@H+]2CCCC[C@H]12)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c(=O)cccc43)[C@@H]12	ZINC001547208967	1060045488	/nfs/dbraw/zinc/04/54/88/1060045488.db2.gz	ZMJITLWEYXUXSG-OJDKLDDISA-N	1	1	531.657	3.302	40	5		KGBBMO