smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C(=O)N2C[C@@H]3COCCN3C3(CN(Cc4ccccc4[O-])C3)C2)cc1	ZINC000604381773	568489302	/nfs/dbraw/zinc/48/93/02/568489302.db2.gz	NVBYYWBHJNQILA-HXUWFJFHSA-N	-1	3	423.513	1.812	40	10	biogenic,in-vitro	HDCBHM
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)[O-])[NH2+][C@H](c4ccccc4[O-])[C@H]3C2=O)cc1	ZINC000035876518	557646889	/nfs/dbraw/zinc/64/68/89/557646889.db2.gz	ZZRTYDXLUMXEMY-MLHJIOFPSA-N	-1	3	424.409	1.472	40	10		HDCBHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@]1(O)C[C@H]3O[C@@]1(C)OC	ZINC000005437624	557653493	/nfs/dbraw/zinc/65/34/93/557653493.db2.gz	MUMBPBZURIYBJJ-WLERDACDSA-N	-1	3	412.394	1.993	40	10		HDCBHM
COc1cccc([C@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@H]32)c1[O-]	ZINC000096299587	560559453	/nfs/dbraw/zinc/55/94/53/560559453.db2.gz	WSXGKZNFMSEMLJ-MPWIWIEXSA-N	-1	3	410.426	1.342	40	10		HDCBHM
COc1cccc([C@@H]2[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1[O-]	ZINC000004581123	560898440	/nfs/dbraw/zinc/89/84/40/560898440.db2.gz	RJZPGXCJJLRMQE-VCAMNPENSA-N	-1	3	404.463	1.924	40	10		HDCBHM
C[C@H]1CCCN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N(C)CCO)cc2)C3)C1	ZINC000012117817	132354347	/nfs/dbraw/zinc/35/43/47/132354347.db2.gz	VYNMRTLPRJZESW-KRWDZBQOSA-N	-1	3	411.550	1.993	40	10		HDCBHM
Nc1ccc(CN[C@H]2CS(=O)(=O)C[C@H]2[N-]C(=O)C(Cl)(Cl)Cl)cc1	ZINC000575420454	569025958	/nfs/dbraw/zinc/02/59/58/569025958.db2.gz	ISDJTJZMFPAUTD-WDEREUQCSA-N	-1	3	400.715	1.010	40	10		HDCBHM
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C(=O)[O-])[NH2+][C@H](c4ccccc4[O-])[C@H]3C2=O)cc1	ZINC000102778887	559152720	/nfs/dbraw/zinc/15/27/20/559152720.db2.gz	ZZRTYDXLUMXEMY-BSDSXHPESA-N	-1	3	424.409	1.472	40	10		HDCBHM
S=C(NN=c1nc(N2CCCC2)nc(N2CCOCC2)[n-]1)Nc1ccccc1	ZINC000408725647	557779689	/nfs/dbraw/zinc/77/96/89/557779689.db2.gz	NCGYDHNUPOHQLZ-UHFFFAOYSA-N	-1	3	400.512	1.622	40	10		HDCBHM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(N3CCN(C)CC3)cc2)s1	ZINC000225271960	568627162	/nfs/dbraw/zinc/62/71/62/568627162.db2.gz	HDGBXPWAIZRZEI-UHFFFAOYSA-N	-1	3	424.552	1.117	40	10		HDCBHM
COC(=O)CN1C(=O)C(=Cc2cc(Br)c([O-])c(OC)c2)NC1=S	ZINC000409208162	560691727	/nfs/dbraw/zinc/69/17/27/560691727.db2.gz	BNIUOZOMIFNUEQ-WTKPLQERSA-N	-1	3	401.238	1.394	40	10		HDCBHM
COc1cccc([C@@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@@H]23)c1[O-]	ZINC000004687098	568419176	/nfs/dbraw/zinc/41/91/76/568419176.db2.gz	WSXGKZNFMSEMLJ-TXXWUTRGSA-N	-1	3	410.426	1.342	40	10		HDCBHM
Nc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2[N-]C(=O)C(Cl)(Cl)Cl)cc1	ZINC000575420453	569025966	/nfs/dbraw/zinc/02/59/66/569025966.db2.gz	ISDJTJZMFPAUTD-QWRGUYRKSA-N	-1	3	400.715	1.010	40	10		HDCBHM
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4[O-])[NH2+][C@H](C(=O)[O-])[C@@H]3C2=O)cc1	ZINC000013555266	558843227	/nfs/dbraw/zinc/84/32/27/558843227.db2.gz	ZZRTYDXLUMXEMY-BDXSIMOUSA-N	-1	3	424.409	1.472	40	10		HDCBHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@]1(O)C[C@H]3O[C@]1(C)OC	ZINC000005437625	557653505	/nfs/dbraw/zinc/65/35/05/557653505.db2.gz	MUMBPBZURIYBJJ-DPZGYPSCSA-N	-1	3	412.394	1.993	40	10		HDCBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCCc1c[nH]cn1	ZINC000017089113	560864034	/nfs/dbraw/zinc/86/40/34/560864034.db2.gz	DLYNMKSDESRLAN-PDGQHHTCSA-N	-1	3	412.406	1.690	40	10		HDCBHM
C[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N(C)CCO)cc2)C3)C1	ZINC000012117816	132354397	/nfs/dbraw/zinc/35/43/97/132354397.db2.gz	VYNMRTLPRJZESW-QGZVFWFLSA-N	-1	3	411.550	1.993	40	10		HDCBHM
O=C(Cc1ccccc1)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3[O-])C2)C1	ZINC000514288844	560033826	/nfs/dbraw/zinc/03/38/26/560033826.db2.gz	FYMMGWQVXHTDAV-LEWJYISDSA-N	-1	3	407.514	1.467	40	10	biogenic,in-vitro	HDCBHM
COc1cccc([C@@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@H]23)c1[O-]	ZINC000096299586	560559322	/nfs/dbraw/zinc/55/93/22/560559322.db2.gz	WSXGKZNFMSEMLJ-ACTFIFLWSA-N	-1	3	410.426	1.342	40	10		HDCBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NC[C@@H]1CCCO1	ZINC000017082345	560862127	/nfs/dbraw/zinc/86/21/27/560862127.db2.gz	JMRIRNQQECOEFY-BRYHAGSVSA-N	-1	3	402.407	1.903	40	10		HDCBHM
CCOc1cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc(Br)c1[O-]	ZINC000409211610	560695395	/nfs/dbraw/zinc/69/53/95/560695395.db2.gz	MBUZRLRXFCSNBH-YHYXMXQVSA-N	-1	3	415.265	1.784	40	10		HDCBHM
COc1cccc([C@H]2[NH2+][C@@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]32)c1[O-]	ZINC000013139914	560213797	/nfs/dbraw/zinc/21/37/97/560213797.db2.gz	XIJJZKASKOJNGG-UJKGCTCZSA-N	-1	3	422.503	1.631	40	10	biogenic,in-vitro	HDCBHM
O=C(c1ccccc1F)N1C[C@@H]2COCCN2C2(CN(Cc3ccccc3[O-])C2)C1	ZINC000604381205	568489178	/nfs/dbraw/zinc/48/91/78/568489178.db2.gz	FQVUTGKROKKWKJ-GOSISDBHSA-N	-1	3	411.477	1.943	40	10	biogenic,in-vitro	HDCBHM
COc1cccc([C@@H]2[NH2+][C@@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1[O-]	ZINC000013139913	560213719	/nfs/dbraw/zinc/21/37/19/560213719.db2.gz	XIJJZKASKOJNGG-VPCSNGCSSA-N	-1	3	422.503	1.631	40	10	biogenic,in-vitro	HDCBHM
Nc1ccc(CN[C@@H]2CS(=O)(=O)C[C@H]2[N-]C(=O)C(Cl)(Cl)Cl)cc1	ZINC000575420451	569025973	/nfs/dbraw/zinc/02/59/73/569025973.db2.gz	ISDJTJZMFPAUTD-GHMZBOCLSA-N	-1	3	400.715	1.010	40	10		HDCBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NC[C@H]1CCCO1	ZINC000017082346	560862135	/nfs/dbraw/zinc/86/21/35/560862135.db2.gz	JMRIRNQQECOEFY-PWDRBQJJSA-N	-1	3	402.407	1.903	40	10		HDCBHM
CN1C(=O)C(=Cc2cc(I)c([O-])cc2O)C(=O)N(C)C1=S	ZINC000059139217	568701597	/nfs/dbraw/zinc/70/15/97/568701597.db2.gz	WTYOGEPMTJZHIJ-UHFFFAOYSA-N	-1	3	418.212	1.301	40	10		HDCBHM
COc1cccc([C@@H]2[NH2+][C@@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1[O-]	ZINC000004581118	560898497	/nfs/dbraw/zinc/89/84/97/560898497.db2.gz	XIJJZKASKOJNGG-OHNQJVKOSA-N	-1	3	422.503	1.631	40	10	biogenic,in-vitro	HDCBHM
COc1cccc([C@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@@H]32)c1[O-]	ZINC000004687099	568419192	/nfs/dbraw/zinc/41/91/92/568419192.db2.gz	WSXGKZNFMSEMLJ-NRVIRDBHSA-N	-1	3	410.426	1.342	40	10		HDCBHM
COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(CN(Cc4ccccc4[O-])C3)C2)c1	ZINC000604382207	568489436	/nfs/dbraw/zinc/48/94/36/568489436.db2.gz	KTQDYPZAAXIHIP-HXUWFJFHSA-N	-1	3	423.513	1.812	40	10	biogenic,in-vitro	HDCBHM
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)[O-])[NH2+][C@@H](c4ccccc4[O-])[C@H]3C2=O)cc1	ZINC000009450706	569392871	/nfs/dbraw/zinc/39/28/71/569392871.db2.gz	ZZRTYDXLUMXEMY-MHORFTMASA-N	-1	3	424.409	1.472	40	10		HDCBHM
O=C(Cc1ccccc1)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3[O-])C2)C1	ZINC000514288847	560033769	/nfs/dbraw/zinc/03/37/69/560033769.db2.gz	FYMMGWQVXHTDAV-NHCUHLMSSA-N	-1	3	407.514	1.467	40	10	biogenic,in-vitro	HDCBHM
COc1cccc([C@H]2[NH2+][C@@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]32)c1[O-]	ZINC000004581120	560898500	/nfs/dbraw/zinc/89/85/00/560898500.db2.gz	XIJJZKASKOJNGG-IGMJJTELSA-N	-1	3	422.503	1.631	40	10	biogenic,in-vitro	HDCBHM
Nc1ccc(CN[C@@H]2CS(=O)(=O)C[C@@H]2[N-]C(=O)C(Cl)(Cl)Cl)cc1	ZINC000575420452	569026002	/nfs/dbraw/zinc/02/60/02/569026002.db2.gz	ISDJTJZMFPAUTD-MNOVXSKESA-N	-1	3	400.715	1.010	40	10		HDCBHM
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](c2ccccc2[O-])[NH2+][C@@H]3C(=O)[O-])cc1	ZINC000009450711	569392844	/nfs/dbraw/zinc/39/28/44/569392844.db2.gz	ZZRTYDXLUMXEMY-TVFCKZIOSA-N	-1	3	424.409	1.472	40	10		HDCBHM
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C(=O)[O-])[NH2+][C@H](c4ccccc4[O-])[C@@H]3C2=O)cc1	ZINC000102778884	560731852	/nfs/dbraw/zinc/73/18/52/560731852.db2.gz	ZZRTYDXLUMXEMY-BRSBDYLESA-N	-1	3	424.409	1.472	40	10		HDCBHM
COc1cccc([C@@H]2[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1[O-]	ZINC000019848901	569431027	/nfs/dbraw/zinc/43/10/27/569431027.db2.gz	RJZPGXCJJLRMQE-KGWSRGFLSA-N	-1	3	404.463	1.924	40	10		HDCBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCC(OC)OC	ZINC000017087288	560862499	/nfs/dbraw/zinc/86/24/99/560862499.db2.gz	QHTAXSOAFBBOGC-BOPFTXTBSA-N	-1	3	406.395	1.343	40	10		HDCBHM