smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1	ZINC000575420454	569025957	/nfs/dbraw/zinc/02/59/57/569025957.db2.gz	ISDJTJZMFPAUTD-WDEREUQCSA-N	1	2	400.715	1.010	40	10		HDCBLO
O=C(C1CC1)N(CC[NH+]1CCOCC1)C1CCN(c2ccc3c(c2)OCO3)CC1	ZINC000019346163	558873317	/nfs/dbraw/zinc/87/33/17/558873317.db2.gz	YXMIRIYFSUEHIQ-UHFFFAOYSA-N	1	2	401.507	1.955	40	10		HDCBLO
COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000020150485	560881664	/nfs/dbraw/zinc/88/16/64/560881664.db2.gz	LULWQHAMBIMVJO-ZFCANOHDSA-N	1	2	405.520	1.293	40	10		HDCBLO
COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000012496047	560781012	/nfs/dbraw/zinc/78/10/12/560781012.db2.gz	LULWQHAMBIMVJO-QCBUCWTNSA-N	1	2	405.520	1.293	40	10		HDCBLO
CCC(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)s1	ZINC000225271960	568627160	/nfs/dbraw/zinc/62/71/60/568627160.db2.gz	HDGBXPWAIZRZEI-UHFFFAOYSA-N	1	2	424.552	1.117	40	10		HDCBLO
Nc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)cc1	ZINC000575420453	569025965	/nfs/dbraw/zinc/02/59/65/569025965.db2.gz	ISDJTJZMFPAUTD-QWRGUYRKSA-N	1	2	400.715	1.010	40	10		HDCBLO
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCCc1c[nH]c[nH+]1	ZINC000017089113	560864032	/nfs/dbraw/zinc/86/40/32/560864032.db2.gz	DLYNMKSDESRLAN-PDGQHHTCSA-N	1	2	412.406	1.690	40	10		HDCBLO
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCCc1c[nH+]c[nH]1	ZINC000017089113	560864033	/nfs/dbraw/zinc/86/40/33/560864033.db2.gz	DLYNMKSDESRLAN-PDGQHHTCSA-N	1	2	412.406	1.690	40	10		HDCBLO
O=C(Cc1ccccc1)N1C[C@@H]2C[C@@H](O)C[N@H+]2C2(CN(Cc3ccccc3O)C2)C1	ZINC000514288844	560033823	/nfs/dbraw/zinc/03/38/23/560033823.db2.gz	FYMMGWQVXHTDAV-LEWJYISDSA-N	1	2	407.514	1.467	40	10	biogenic,in-vitro	HDCBLO
O=C(Cc1ccccc1)N1C[C@@H]2C[C@@H](O)C[N@@H+]2C2(CN(Cc3ccccc3O)C2)C1	ZINC000514288844	560033825	/nfs/dbraw/zinc/03/38/25/560033825.db2.gz	FYMMGWQVXHTDAV-LEWJYISDSA-N	1	2	407.514	1.467	40	10	biogenic,in-vitro	HDCBLO
Cc1c(C)c(N2C(=O)NC(=O)C(=CN3CC[NH+](C)CC3)C2=O)ccc1Br	ZINC000408533054	557316142	/nfs/dbraw/zinc/31/61/42/557316142.db2.gz	NZJUOLGRQGXFAX-JLHYYAGUSA-N	1	2	421.295	1.780	40	10		HDCBLO
O=C(CN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)NCCc1c[nH+]c[nH]1	ZINC000033545315	559209480	/nfs/dbraw/zinc/20/94/80/559209480.db2.gz	SSYHXMSALMAYRM-UUASQNMZSA-N	1	2	416.484	1.699	40	10		HDCBLO
O=C(CN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)NCCc1c[nH]c[nH+]1	ZINC000033545315	559209482	/nfs/dbraw/zinc/20/94/82/559209482.db2.gz	SSYHXMSALMAYRM-UUASQNMZSA-N	1	2	416.484	1.699	40	10		HDCBLO
COC(=O)[C@]1(CCSC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000004856717	557607175	/nfs/dbraw/zinc/60/71/75/557607175.db2.gz	LULWQHAMBIMVJO-NARAOEGZSA-N	1	2	405.520	1.293	40	10		HDCBLO
COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000231643658	569288695	/nfs/dbraw/zinc/28/86/95/569288695.db2.gz	LULWQHAMBIMVJO-AXHMDWHKSA-N	1	2	405.520	1.293	40	10		HDCBLO
COC(=O)[C@]1(CCSC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000020150483	558340581	/nfs/dbraw/zinc/34/05/81/558340581.db2.gz	LULWQHAMBIMVJO-ZKNHNOBHSA-N	1	2	405.520	1.293	40	10		HDCBLO
COc1ccc(C=C2SC(=S)N(CC(=O)NCCc3c[nH+]c[nH]3)C2=O)cc1	ZINC000033539744	559208718	/nfs/dbraw/zinc/20/87/18/559208718.db2.gz	JMFRHDBKCZNRGO-OVCLIPMQSA-N	1	2	402.501	1.978	40	10		HDCBLO
COc1ccc(C=C2SC(=S)N(CC(=O)NCCc3c[nH]c[nH+]3)C2=O)cc1	ZINC000033539744	559208719	/nfs/dbraw/zinc/20/87/19/559208719.db2.gz	JMFRHDBKCZNRGO-OVCLIPMQSA-N	1	2	402.501	1.978	40	10		HDCBLO
COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000004856723	560612034	/nfs/dbraw/zinc/61/20/34/560612034.db2.gz	LULWQHAMBIMVJO-UIVXKWKOSA-N	1	2	405.520	1.293	40	10		HDCBLO
COc1cc(C[NH+]2CCN(S(=O)(=O)N3CCCC3)CC2)ccc1N1CCCC1	ZINC000019715814	558977111	/nfs/dbraw/zinc/97/71/11/558977111.db2.gz	GBJANDPQMNFLCG-UHFFFAOYSA-N	1	2	408.568	1.754	40	10		HDCBLO
Nc1ccc(C[NH2+][C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1	ZINC000575420451	569025972	/nfs/dbraw/zinc/02/59/72/569025972.db2.gz	ISDJTJZMFPAUTD-GHMZBOCLSA-N	1	2	400.715	1.010	40	10		HDCBLO
O=C(Cc1ccccc1)N1C[C@H]2C[C@@H](O)C[N@H+]2C2(CN(Cc3ccccc3O)C2)C1	ZINC000514288847	560033766	/nfs/dbraw/zinc/03/37/66/560033766.db2.gz	FYMMGWQVXHTDAV-NHCUHLMSSA-N	1	2	407.514	1.467	40	10	biogenic,in-vitro	HDCBLO
O=C(Cc1ccccc1)N1C[C@H]2C[C@@H](O)C[N@@H+]2C2(CN(Cc3ccccc3O)C2)C1	ZINC000514288847	560033768	/nfs/dbraw/zinc/03/37/68/560033768.db2.gz	FYMMGWQVXHTDAV-NHCUHLMSSA-N	1	2	407.514	1.467	40	10	biogenic,in-vitro	HDCBLO
Nc1ccc(C[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)cc1	ZINC000575420452	569026001	/nfs/dbraw/zinc/02/60/01/569026001.db2.gz	ISDJTJZMFPAUTD-MNOVXSKESA-N	1	2	400.715	1.010	40	10		HDCBLO
O=C(c1ccccc1)N1C[C@@H]2COCCN2C2(C[NH+](Cc3ccc(O)c(O)c3)C2)C1	ZINC000604381275	568489173	/nfs/dbraw/zinc/48/91/73/568489173.db2.gz	GNPFEYXWFYMWRL-LJQANCHMSA-N	1	2	409.486	1.509	40	10	biogenic,in-vitro	HDCBLO