smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C[C@H]2Cc2ccccc2)cc1	ZINC000032303467	562037023	/nfs/dbraw/zinc/03/70/23/562037023.db2.gz	BJWZXDNEKWSGQH-RUZDIDTESA-N	1	2	527.650	4.123	10	30	in-vitro	KIEELO
C=CC[NH+]1CCN(C(=O)c2csc(COc3ccc4c(c3)[C@H](c3ccccc3)N(C(C)=O)CC4)n2)CC1	ZINC000034685683	553987310	/nfs/dbraw/zinc/98/73/10/553987310.db2.gz	WZHGUAUOCTVYCK-NDEPHWFRSA-N	1	2	516.667	4.160	10	30		KIEELO
C=CC[NH+]1CCN(C(=O)c2csc(COc3ccc4c(c3)[C@@H](c3ccccc3)N(C(C)=O)CC4)n2)CC1	ZINC000034685684	553987451	/nfs/dbraw/zinc/98/74/51/553987451.db2.gz	WZHGUAUOCTVYCK-MUUNZHRXSA-N	1	2	516.667	4.160	10	30		KIEELO
C=CC[NH+]1CCN(C(=O)[C@H](CC)Oc2ccc3c(c2)[C@H](c2cccc(C)c2)N(C(=O)C2CC2)CC3)CC1	ZINC000034685727	553987675	/nfs/dbraw/zinc/98/76/75/553987675.db2.gz	FPMSEYKLOKSMSL-VMPREFPWSA-N	1	2	501.671	4.367	10	30		KIEELO
C=CC[NH+]1CCN(C(=O)[C@@H](CC)Oc2ccc3c(c2)[C@H](c2cccc(C)c2)N(C(=O)C2CC2)CC3)CC1	ZINC000034685728	553987671	/nfs/dbraw/zinc/98/76/71/553987671.db2.gz	FPMSEYKLOKSMSL-WDYNHAJCSA-N	1	2	501.671	4.367	10	30		KIEELO
C=CC[NH+]1CCN(C(=O)[C@H](CC)Oc2ccc3c(c2)[C@@H](c2cccc(C)c2)N(C(=O)C2CC2)CC3)CC1	ZINC000034685729	553987724	/nfs/dbraw/zinc/98/77/24/553987724.db2.gz	FPMSEYKLOKSMSL-URLMMPGGSA-N	1	2	501.671	4.367	10	30		KIEELO
C=CC[NH+]1CCN(C(=O)[C@@H](CC)Oc2ccc3c(c2)[C@@H](c2cccc(C)c2)N(C(=O)C2CC2)CC3)CC1	ZINC000034685730	553987654	/nfs/dbraw/zinc/98/76/54/553987654.db2.gz	FPMSEYKLOKSMSL-FQLXRVMXSA-N	1	2	501.671	4.367	10	30		KIEELO
COC(=O)[C@@H]1[C@@H](OC)[C@H](OS(=O)(=O)c2ccc(Br)cc2)C[C@@H]2C[N@H+]3CCc4c5ccc(OC)cc5[nH]c4[C@H]3C[C@@H]21	ZINC000077284770	553657546	/nfs/dbraw/zinc/65/75/46/553657546.db2.gz	AWSOQGFEQNOXNW-GXTCVXTHSA-N	1	2	633.561	4.456	10	30	in-vitro	KIEELO
COC(=O)[C@@H]1[C@@H](OC)[C@H](OS(=O)(=O)c2ccc(Br)cc2)C[C@@H]2C[N@@H+]3CCc4c5ccc(OC)cc5[nH]c4[C@H]3C[C@@H]21	ZINC000077284770	553657544	/nfs/dbraw/zinc/65/75/44/553657544.db2.gz	AWSOQGFEQNOXNW-GXTCVXTHSA-N	1	2	633.561	4.456	10	30	in-vitro	KIEELO
O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Br)cc1)c1ccccc1[N+](=O)[O-]	ZINC000095574654	562770078	/nfs/dbraw/zinc/77/00/78/562770078.db2.gz	XHJXEEZSVZHTTN-HXUWFJFHSA-N	1	2	511.332	4.222	10	30		KIEELO
O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Br)cc1)c1ccccc1[N+](=O)[O-]	ZINC000095574655	562770054	/nfs/dbraw/zinc/77/00/54/562770054.db2.gz	XHJXEEZSVZHTTN-FQEVSTJZSA-N	1	2	511.332	4.222	10	30		KIEELO
O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000095580413	562771841	/nfs/dbraw/zinc/77/18/41/562771841.db2.gz	PFQCOOXXMCMKGI-HXUWFJFHSA-N	1	2	511.332	4.222	10	30		KIEELO
O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000095580414	562771834	/nfs/dbraw/zinc/77/18/34/562771834.db2.gz	PFQCOOXXMCMKGI-FQEVSTJZSA-N	1	2	511.332	4.222	10	30		KIEELO
N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CC[NH2+]CC2)c1	ZINC000095581495	562772205	/nfs/dbraw/zinc/77/22/05/562772205.db2.gz	JRDYDIPIJZUPTM-UHFFFAOYSA-N	1	2	554.057	4.128	10	30		KIEELO
Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)ccc1OCc1ccccc1	ZINC000102531382	554953941	/nfs/dbraw/zinc/95/39/41/554953941.db2.gz	VVYIXKBHQQSREP-SUUDBTLLSA-N	1	2	527.621	4.113	10	30		KIEELO
Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccncc2)ccc1OCc1ccccc1	ZINC000102531391	554954195	/nfs/dbraw/zinc/95/41/95/554954195.db2.gz	VVYIXKBHQQSREP-PGFYKJRFSA-N	1	2	527.621	4.113	10	30		KIEELO
COC(=O)[C@@H]1[C@H](C)[C@H](OC)/C=C\O[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CC[NH+](C)CC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C)C2=O	ZINC000242498484	572197874	/nfs/dbraw/zinc/19/78/74/572197874.db2.gz	HHUOYECRXPBGFY-CCZAZWBQSA-N	1	2	822.953	4.193	10	30		KIEELO
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CC[NH+](C)CC5)c(c(O)c4c(O)c3C)NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000252463623	572261369	/nfs/dbraw/zinc/26/13/69/572261369.db2.gz	JQXXHWHPUNPDRT-QDPUZLTPSA-N	1	2	822.953	4.335	10	30		KIEELO