smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](Cc1c[nH]c3ccccc13)(C(=O)[O-])[NH2+][C@@H]2c1ccccc1[O-]	ZINC000006512476	291331925	/nfs/dbraw/zinc/33/19/25/291331925.db2.gz	YDFXQMJFEDEDNF-ZBNTXBBCSA-N	-1	3	433.464	2.205	40	10		IECBHM
O=C([N-]N1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S)c1cccc([N+](=O)[O-])c1	ZINC000001737932	555711498	/nfs/dbraw/zinc/71/14/98/555711498.db2.gz	VJIZGSUYWBVEMY-BUHFOSPRSA-N	-1	3	426.435	2.463	40	10		IECBHM
C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(Cc3ccccc3[O-])CCN21	ZINC000514289938	556625418	/nfs/dbraw/zinc/62/54/18/556625418.db2.gz	QLDHPONJORGGSV-REWPJTCUSA-N	-1	3	429.948	2.439	40	10	biogenic,in-vitro	IECBHM
COc1cccc([C@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]32)c1[O-]	ZINC000100138191	568841700	/nfs/dbraw/zinc/84/17/00/568841700.db2.gz	RLGWTPZWXAJVMW-NRAIQUKZSA-N	-1	3	438.480	2.121	40	10		IECBHM
CCN(CC)c1ccc(CN2CCc3c(=O)[n-]c(N4C[C@@H](C)O[C@H](C)C4)nc3C2)c(O)c1	ZINC000072347176	556918242	/nfs/dbraw/zinc/91/82/42/556918242.db2.gz	LWMCMKXYLRAPCU-IAGOWNOFSA-N	-1	3	441.576	2.494	40	10		IECBHM
C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N4CCOCC4)cc2)C3)C[C@H](C)O1	ZINC000072347256	556918332	/nfs/dbraw/zinc/91/83/32/556918332.db2.gz	RLXWCABERUBTKK-HDICACEKSA-N	-1	3	439.560	2.191	40	10		IECBHM
COC(=O)CN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=S	ZINC000409211679	557006436	/nfs/dbraw/zinc/00/64/36/557006436.db2.gz	NTQBXJVMHYDTBU-YHYXMXQVSA-N	-1	3	435.264	2.371	40	10		IECBHM
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]21	ZINC000102779925	557308333	/nfs/dbraw/zinc/30/83/33/557308333.db2.gz	UXPNNSRPGORKSY-UGUYLWEFSA-N	-1	3	431.242	2.058	40	10		IECBHM
CCOc1cccc([C@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)c1[O-]	ZINC000015276154	560230074	/nfs/dbraw/zinc/23/00/74/560230074.db2.gz	ZELOXWZXUZMIEU-OVCNXMPXSA-N	-1	3	440.452	2.093	40	10	biogenic,in-vitro	IECBHM
CCN(CC)c1ccc(CN2CCc3c(=O)[n-]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C2)c(O)c1	ZINC000012117763	520894597	/nfs/dbraw/zinc/89/45/97/520894597.db2.gz	LWMCMKXYLRAPCU-CALCHBBNSA-N	-1	3	441.576	2.494	40	10		IECBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)S1	ZINC000408754936	556237916	/nfs/dbraw/zinc/23/79/16/556237916.db2.gz	SSLWWCAUWZLOOS-YBEGLDIGSA-N	-1	3	447.450	2.469	40	10		IECBHM
COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc(OC)c1[O-]	ZINC000102463811	557330011	/nfs/dbraw/zinc/33/00/11/557330011.db2.gz	GUOCQDJBIDXXLY-DEOCGYTFSA-N	-1	3	443.485	2.041	40	10		IECBHM
CCN1C(=O)[C@H]2[C@H](c3ccccc3[O-])[NH2+][C@@](Cc3c[nH]c4ccccc34)(C(=O)[O-])[C@@H]2C1=O	ZINC000006512475	291331921	/nfs/dbraw/zinc/33/19/21/291331921.db2.gz	YDFXQMJFEDEDNF-KCOOYEKVSA-N	-1	3	433.464	2.205	40	10		IECBHM
C[C@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N4CCOCC4)cc2)C3)C[C@H](C)O1	ZINC000072347257	556918288	/nfs/dbraw/zinc/91/82/88/556918288.db2.gz	RLXWCABERUBTKK-ROUUACIJSA-N	-1	3	439.560	2.191	40	10		IECBHM
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]21	ZINC000102779921	557308081	/nfs/dbraw/zinc/30/80/81/557308081.db2.gz	UXPNNSRPGORKSY-WCVJEAGWSA-N	-1	3	431.242	2.058	40	10		IECBHM
COc1cccc([C@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]32)c1[O-]	ZINC000015277599	568754782	/nfs/dbraw/zinc/75/47/82/568754782.db2.gz	RLGWTPZWXAJVMW-YBJWPOLQSA-N	-1	3	438.480	2.121	40	10		IECBHM
CCN(CC)c1ccc(CN2CCc3c(nc(N4CCOCC4)[n-]c3=O)C2)c(OC)c1	ZINC000012117787	520895990	/nfs/dbraw/zinc/89/59/90/520895990.db2.gz	YLWSDXYFWWDKBD-UHFFFAOYSA-N	-1	3	427.549	2.020	40	10		IECBHM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C	ZINC000408526488	555715751	/nfs/dbraw/zinc/71/57/51/555715751.db2.gz	CFHYYCKOKQMOIW-SDXDJHTJSA-N	-1	3	446.511	2.432	40	10		IECBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Br)c(OC(C)=O)c([N+](=O)[O-])c2)S1	ZINC000408917048	556888752	/nfs/dbraw/zinc/88/87/52/556888752.db2.gz	LNEXVWILERVNAQ-WZUFQYTHSA-N	-1	3	428.220	2.389	40	10		IECBHM
COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccc(N3CCN(C)CC3)cc2)c1	ZINC000223866497	557522538	/nfs/dbraw/zinc/52/25/38/557522538.db2.gz	XHHNUWUNTLVIJG-UHFFFAOYSA-N	-1	3	437.949	2.357	40	10		IECBHM
CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccc1[O-])[NH2+][C@@]2(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000001084521	291331934	/nfs/dbraw/zinc/33/19/34/291331934.db2.gz	YDFXQMJFEDEDNF-PWSZPPJVSA-N	-1	3	433.464	2.205	40	10		IECBHM
O=c1[n-]c(-c2ccncc2)nc2c1CCN(Cc1ccc(O)c(CN3CCOCC3)c1)C2	ZINC000019292979	556732429	/nfs/dbraw/zinc/73/24/29/556732429.db2.gz	NAHVZOKVVLVADB-UHFFFAOYSA-N	-1	3	433.512	2.340	40	10		IECBHM
C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N4CCOCC4)cc2)C3)C[C@@H](C)O1	ZINC000072347258	556918258	/nfs/dbraw/zinc/91/82/58/556918258.db2.gz	RLXWCABERUBTKK-QZTJIDSGSA-N	-1	3	439.560	2.191	40	10		IECBHM
O=C(c1ccc(Cl)cc1)N1C[C@@H]2COCCN2C2(CN(Cc3ccccc3[O-])C2)C1	ZINC000604381030	557236178	/nfs/dbraw/zinc/23/61/78/557236178.db2.gz	BZSJMNHQZKZBQR-HXUWFJFHSA-N	-1	3	427.932	2.457	40	10	biogenic,in-vitro	IECBHM
O=C([O-])[C@H]1[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	ZINC000013555713	557351389	/nfs/dbraw/zinc/35/13/89/557351389.db2.gz	LAGMNMHQNKPYJG-JONQDZQNSA-N	-1	3	431.242	2.058	40	10		IECBHM
CN1CCN(c2ccc(CNC(=O)c3ccc([N-]S(C)(=O)=O)cc3Cl)cc2)CC1	ZINC000217022230	557167150	/nfs/dbraw/zinc/16/71/50/557167150.db2.gz	WMQJAXNALLIOEP-UHFFFAOYSA-N	-1	3	436.965	2.393	40	10		IECBHM
COc1cccc([C@@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1[O-]	ZINC000100138183	568841587	/nfs/dbraw/zinc/84/15/87/568841587.db2.gz	RLGWTPZWXAJVMW-XMODTWTHSA-N	-1	3	438.480	2.121	40	10		IECBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)S1	ZINC000408751911	556235434	/nfs/dbraw/zinc/23/54/34/556235434.db2.gz	DRJUYFRHGIVXTL-SXGWCWSVSA-N	-1	3	447.450	2.469	40	10		IECBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccccc2OS(=O)(=O)c2cccc([N+](=O)[O-])c2)S1	ZINC000408754128	556236821	/nfs/dbraw/zinc/23/68/21/556236821.db2.gz	DOPAYTQQKNLZKT-SXGWCWSVSA-N	-1	3	447.450	2.469	40	10		IECBHM
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12	ZINC000102779928	557308400	/nfs/dbraw/zinc/30/84/00/557308400.db2.gz	UXPNNSRPGORKSY-FZKCQIBNSA-N	-1	3	431.242	2.058	40	10		IECBHM
COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(I)c1OC	ZINC000032111768	556530662	/nfs/dbraw/zinc/53/06/62/556530662.db2.gz	HUUORBZOCSHWLL-IZZDOVSWSA-N	-1	3	432.239	2.415	40	10		IECBHM
CCOc1cccc([C@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)c1[O-]	ZINC000009972020	560211332	/nfs/dbraw/zinc/21/13/32/560211332.db2.gz	ZELOXWZXUZMIEU-MIVHDCIWSA-N	-1	3	440.452	2.093	40	10	biogenic,in-vitro	IECBHM
O=C([O-])[C@@H]1[NH2+][C@@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	ZINC000009452315	569296504	/nfs/dbraw/zinc/29/65/04/569296504.db2.gz	LAGMNMHQNKPYJG-FXUDXRNXSA-N	-1	3	431.242	2.058	40	10		IECBHM
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	ZINC000013555708	557351429	/nfs/dbraw/zinc/35/14/29/557351429.db2.gz	LAGMNMHQNKPYJG-VGWMRTNUSA-N	-1	3	431.242	2.058	40	10		IECBHM
COc1cccc([C@@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1[O-]	ZINC000015277598	568754774	/nfs/dbraw/zinc/75/47/74/568754774.db2.gz	RLGWTPZWXAJVMW-GSRZOBFVSA-N	-1	3	438.480	2.121	40	10		IECBHM
O=C([O-])[C@@H]1[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	ZINC000020546669	526292872	/nfs/dbraw/zinc/29/28/72/526292872.db2.gz	LAGMNMHQNKPYJG-YHUYYLMFSA-N	-1	3	431.242	2.058	40	10		IECBHM
O=C([O-])[C@@H]1[NH2+][C@@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12	ZINC000035876689	526293084	/nfs/dbraw/zinc/29/30/84/526293084.db2.gz	UXPNNSRPGORKSY-FXUDXRNXSA-N	-1	3	431.242	2.058	40	10		IECBHM
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12	ZINC000013555985	557351468	/nfs/dbraw/zinc/35/14/68/557351468.db2.gz	UXPNNSRPGORKSY-VGWMRTNUSA-N	-1	3	431.242	2.058	40	10		IECBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)S1	ZINC000408754721	556237205	/nfs/dbraw/zinc/23/72/05/556237205.db2.gz	HGPFUMRHOFAOBL-SXGWCWSVSA-N	-1	3	447.450	2.469	40	10		IECBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)S1	ZINC000408762152	556700622	/nfs/dbraw/zinc/70/06/22/556700622.db2.gz	NHAZRGDSIAUHMT-YBEGLDIGSA-N	-1	3	447.450	2.469	40	10		IECBHM
O=C([O-])[C@@H]1[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12	ZINC000009486890	569296717	/nfs/dbraw/zinc/29/67/17/569296717.db2.gz	UXPNNSRPGORKSY-YHUYYLMFSA-N	-1	3	431.242	2.058	40	10		IECBHM