smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1[O-]	ZINC000001176600	555669968	/nfs/dbraw/zinc/66/99/68/555669968.db2.gz	WKHRYSQOWTZTSN-UHFFFAOYSA-N	-1	3	432.239	1.604	50	10		IDCAHM
COc1ccc([O-])c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)c1	ZINC000019848977	556930480	/nfs/dbraw/zinc/93/04/80/556930480.db2.gz	GUCGBFPPJOURLV-SUWCGCSTSA-N	-1	3	426.425	1.703	50	10		IDCAHM
COc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(OC)c2)cc1NC(C)=O	ZINC000032088329	569459463	/nfs/dbraw/zinc/45/94/63/569459463.db2.gz	BKONIRBXMPWZIJ-UHFFFAOYSA-N	-1	3	443.503	1.835	50	10		IDCAHM
Cc1ccc(NC(=S)NN=c2nc(N3CCOCC3)nc(N3CCOCC3)[n-]2)cc1	ZINC000009708807	132326593	/nfs/dbraw/zinc/32/65/93/132326593.db2.gz	JVLPCCVWFLKGNS-UHFFFAOYSA-N	-1	3	430.538	1.167	50	10		IDCAHM
Cc1cccc(NC(=S)NN=c2nc(N3CCOCC3)nc(N3CCOCC3)[n-]2)c1C	ZINC000009708816	132326679	/nfs/dbraw/zinc/32/66/79/132326679.db2.gz	WIOUANQBDKWAFS-UHFFFAOYSA-N	-1	3	444.565	1.475	50	10		IDCAHM
CCc1oc(C(=O)OC)cc1S(=O)(=O)[N-]Cc1ccc(N2CCN(C(C)=O)CC2)cc1	ZINC000170604544	569143487	/nfs/dbraw/zinc/14/34/87/569143487.db2.gz	LVAQGLZGBHWLFS-UHFFFAOYSA-N	-1	3	449.529	1.776	50	10		IDCAHM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]Cc1ccc(N2CCN(C(C)=O)CC2)cc1	ZINC000170604543	569143538	/nfs/dbraw/zinc/14/35/38/569143538.db2.gz	GRCBWNTUXFTNKH-UHFFFAOYSA-N	-1	3	448.501	1.750	50	10		IDCAHM
Cc1ccc(C)c(NC(=S)NN=c2nc(N3CCOCC3)nc(N3CCOCC3)[n-]2)c1	ZINC000009708810	132326697	/nfs/dbraw/zinc/32/66/97/132326697.db2.gz	YRQOJZRNWUMBRH-UHFFFAOYSA-N	-1	3	444.565	1.475	50	10		IDCAHM
CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])N2CCN(C)CC2)cc1	ZINC000022666129	522249454	/nfs/dbraw/zinc/24/94/54/522249454.db2.gz	JAUYYHHMPMPLHQ-FQEVSTJZSA-N	-1	3	447.561	1.928	50	10		IDCAHM
CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(I)c1[O-]	ZINC000002922680	556150407	/nfs/dbraw/zinc/15/04/07/556150407.db2.gz	OBSFFSYNSHLUNC-UHFFFAOYSA-N	-1	3	430.198	1.829	50	10		IDCAHM
CC1(C)O[C@H]2O[C@H]([C@H](O)c3cc([O-])c4c(c3O)C(=O)c3ccccc3C4=O)[C@@](C)(O)[C@@H]2O1	ZINC000008431302	556170882	/nfs/dbraw/zinc/17/08/82/556170882.db2.gz	QGQBMTUTSDTWIT-XARADAHVSA-N	-1	3	442.420	1.534	50	10		IDCAHM
COc1ccc(N2CCN(C(=O)COC(=O)c3cccc([N-]S(C)(=O)=O)c3)CC2)cc1	ZINC000015279153	556515769	/nfs/dbraw/zinc/51/57/69/556515769.db2.gz	FAJFIBGBVSPQOX-UHFFFAOYSA-N	-1	3	447.513	1.572	50	10		IDCAHM
COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNCCN3CCCCC3)C2=O)cc1OC	ZINC000020326709	557007900	/nfs/dbraw/zinc/00/79/00/557007900.db2.gz	GWVSPKSDOKBWLY-ICFOKQHNSA-N	-1	3	430.505	1.284	50	10		IDCAHM
COc1ccc([O-])c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]23)c1	ZINC000245235026	568913020	/nfs/dbraw/zinc/91/30/20/568913020.db2.gz	GUCGBFPPJOURLV-QLDGJZPUSA-N	-1	3	426.425	1.703	50	10		IDCAHM
CCOC(=O)CCc1c(C)c2ccc([O-])c(CN[C@@]3(C)CCS(=O)(=O)C3)c2oc1=O	ZINC000009530466	569545041	/nfs/dbraw/zinc/54/50/41/569545041.db2.gz	QWOLDCZHDDATKY-NRFANRHFSA-N	-1	3	437.514	1.970	50	10		IDCAHM
COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)NCCCN1CCOCC1	ZINC000019921400	556943939	/nfs/dbraw/zinc/94/39/39/556943939.db2.gz	UAGGCPDVSHBTJA-PGMHBOJBSA-N	-1	3	430.505	1.547	50	10		IDCAHM
O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2cc3c(cc2[O-])OCO3)CC1	ZINC000023866586	557121602	/nfs/dbraw/zinc/12/16/02/557121602.db2.gz	BZEMDAFVYLGLPN-UHFFFAOYSA-N	-1	3	448.497	1.789	50	10		IDCAHM
COC(=O)c1ccc(F)c(S(=O)(=O)[N-]Cc2ccc(N3CCN(C(C)=O)CC3)cc2)c1	ZINC000170604542	569143598	/nfs/dbraw/zinc/14/35/98/569143598.db2.gz	LQGITEPKDDSBGG-UHFFFAOYSA-N	-1	3	449.504	1.759	50	10		IDCAHM
COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=C(C)NCc1ccc(S(N)(=O)=O)cc1	ZINC000009356321	556285032	/nfs/dbraw/zinc/28/50/32/556285032.db2.gz	IFNZITZTYLJYFE-ZHZULCJRSA-N	-1	3	442.497	1.664	50	10		IDCAHM
COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(OC)cc4[O-])[NH2+][C@](C)(C(=O)[O-])[C@H]3C2=O)cc1	ZINC000033663774	556619965	/nfs/dbraw/zinc/61/99/65/556619965.db2.gz	IQLBKTPOZKBPBU-SUWCGCSTSA-N	-1	3	426.425	1.703	50	10		IDCAHM
COc1ccc(N2CCN(S(=O)(=O)c3ccc([N-]S(C)(=O)=O)cc3)CC2)cc1	ZINC000016578760	557146830	/nfs/dbraw/zinc/14/68/30/557146830.db2.gz	YLDMCVLDFBKGTO-UHFFFAOYSA-N	-1	3	425.532	1.578	50	10		IDCAHM
COc1ccc([O-])c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]23)c1	ZINC000169712860	569082241	/nfs/dbraw/zinc/08/22/41/569082241.db2.gz	GUCGBFPPJOURLV-MSQSPTIYSA-N	-1	3	426.425	1.703	50	10		IDCAHM
Cc1ccc(NC(=S)NN=c2nc(N3CCOCC3)nc(N3CCOCC3)[n-]2)c(C)c1	ZINC000009708812	132326671	/nfs/dbraw/zinc/32/66/71/132326671.db2.gz	UNQCAAREPRQSGE-UHFFFAOYSA-N	-1	3	444.565	1.475	50	10		IDCAHM
CC1(C)O[C@H]2[C@@H](O[C@H]([C@H](O)c3cc([O-])c4c(c3O)C(=O)c3ccccc3C4=O)[C@]2(C)O)O1	ZINC000103118975	557130225	/nfs/dbraw/zinc/13/02/25/557130225.db2.gz	QGQBMTUTSDTWIT-RBRWEJTLSA-N	-1	3	442.420	1.534	50	10		IDCAHM
COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNCCN3CCCCC3)C2=O)cc1OC	ZINC000100929824	557202478	/nfs/dbraw/zinc/20/24/78/557202478.db2.gz	GWVSPKSDOKBWLY-BMRADRMJSA-N	-1	3	430.505	1.284	50	10		IDCAHM
COC(=O)CN(Cc1cc(Cl)ccc1[O-])S(=O)(=O)N1CCC2(CC1)OCCO2	ZINC000095461888	569370063	/nfs/dbraw/zinc/37/00/63/569370063.db2.gz	FCTORDCMAZTTCI-UHFFFAOYSA-N	-1	3	434.898	1.104	50	10		IDCAHM
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(OC)cc2[O-])[NH2+][C@]3(C)C(=O)[O-])cc1	ZINC000008868207	569480384	/nfs/dbraw/zinc/48/03/84/569480384.db2.gz	IQLBKTPOZKBPBU-ORGXJRBJSA-N	-1	3	426.425	1.703	50	10		IDCAHM
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1[O-]	ZINC000008951905	569489927	/nfs/dbraw/zinc/48/99/27/569489927.db2.gz	RPROYRRTLHHSDE-UHFFFAOYSA-N	-1	3	446.266	1.994	50	10		IDCAHM
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cccc(OC)c2[O-])[NH2+][C@]3(C)C(=O)[O-])cc1	ZINC000009972158	569576388	/nfs/dbraw/zinc/57/63/88/569576388.db2.gz	RFQSHITZNPMOTL-DOWNOZBLSA-N	-1	3	426.425	1.703	50	10		IDCAHM
CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])N2CCN(C)CC2)cc1	ZINC000022666133	522245340	/nfs/dbraw/zinc/24/53/40/522245340.db2.gz	JAUYYHHMPMPLHQ-HXUWFJFHSA-N	-1	3	447.561	1.928	50	10		IDCAHM
CCOC(=O)CCc1c(C)c2ccc([O-])c(CN[C@]3(C)CCS(=O)(=O)C3)c2oc1=O	ZINC000009530465	569545012	/nfs/dbraw/zinc/54/50/12/569545012.db2.gz	QWOLDCZHDDATKY-OAQYLSRUSA-N	-1	3	437.514	1.970	50	10		IDCAHM
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cccc(OC)c2[O-])[NH2+][C@@]3(C)C(=O)[O-])cc1	ZINC000009972155	569576392	/nfs/dbraw/zinc/57/63/92/569576392.db2.gz	RFQSHITZNPMOTL-ACTFIFLWSA-N	-1	3	426.425	1.703	50	10		IDCAHM
Cc1cccc(C)c1NC(=S)NN=c1nc(N2CCOCC2)nc(N2CCOCC2)[n-]1	ZINC000009708814	132326716	/nfs/dbraw/zinc/32/67/16/132326716.db2.gz	ASWMFTJCSWZQBK-UHFFFAOYSA-N	-1	3	444.565	1.475	50	10		IDCAHM
COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(OC)cc4[O-])[NH2+][C@@](C)(C(=O)[O-])[C@H]3C2=O)cc1	ZINC000015276337	556514212	/nfs/dbraw/zinc/51/42/12/556514212.db2.gz	IQLBKTPOZKBPBU-RQXXJAGISA-N	-1	3	426.425	1.703	50	10		IDCAHM
CC1(C)O[C@H]2O[C@H]([C@H](O)c3cc([O-])c4c(c3O)C(=O)c3ccccc3C4=O)[C@@](C)(O)[C@H]2O1	ZINC000008431304	556170841	/nfs/dbraw/zinc/17/08/41/556170841.db2.gz	QGQBMTUTSDTWIT-ZFVIQDPVSA-N	-1	3	442.420	1.534	50	10		IDCAHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCN1CCOCC1	ZINC000019638474	556836375	/nfs/dbraw/zinc/83/63/75/556836375.db2.gz	WIMQZKZTDQEQRL-RGEXLXHISA-N	-1	3	443.529	1.758	50	10		IDCAHM
CC1(C)O[C@H]2[C@@H](O[C@H]([C@H](O)c3cc([O-])c4c(c3O)C(=O)c3ccccc3C4=O)[C@@]2(C)O)O1	ZINC000008431306	556170822	/nfs/dbraw/zinc/17/08/22/556170822.db2.gz	QGQBMTUTSDTWIT-UNRHHUQTSA-N	-1	3	442.420	1.534	50	10		IDCAHM
CC1(C)O[C@@H]2O[C@H]([C@H](O)c3cc([O-])c4c(c3O)C(=O)c3ccccc3C4=O)[C@](C)(O)[C@@H]2O1	ZINC000247965700	568918801	/nfs/dbraw/zinc/91/88/01/568918801.db2.gz	QGQBMTUTSDTWIT-YFZQLAKJSA-N	-1	3	442.420	1.534	50	10		IDCAHM
COc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(OC)c4[O-])[NH2+][C@](C)(C(=O)[O-])[C@H]3C2=O)cc1	ZINC000036033883	524394179	/nfs/dbraw/zinc/39/41/79/524394179.db2.gz	RFQSHITZNPMOTL-GEYWLOKFSA-N	-1	3	426.425	1.703	50	10		IDCAHM
Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)[N-]c1ccc2c(c1)OCO2	ZINC000011906455	556671625	/nfs/dbraw/zinc/67/16/25/556671625.db2.gz	KXQGPKURHZFAMM-UHFFFAOYSA-N	-1	3	438.483	1.899	50	10		IDCAHM
COc1cc(N2C(=O)C(=CNCCN3CCCCC3)C(=O)[N-]C2=S)cc(OC)c1OC	ZINC000019994550	556957209	/nfs/dbraw/zinc/95/72/09/556957209.db2.gz	SGAUXAZENMYVAU-FYWRMAATSA-N	-1	3	448.545	1.420	50	10		IDCAHM
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(OC)cc2[O-])[NH2+][C@@]3(C)C(=O)[O-])cc1	ZINC000008868206	569480390	/nfs/dbraw/zinc/48/03/90/569480390.db2.gz	IQLBKTPOZKBPBU-VDNWNZSNSA-N	-1	3	426.425	1.703	50	10		IDCAHM
COc1ccc([O-])c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)c1	ZINC000009972644	569576410	/nfs/dbraw/zinc/57/64/10/569576410.db2.gz	GUCGBFPPJOURLV-ORGXJRBJSA-N	-1	3	426.425	1.703	50	10		IDCAHM
CC1(C)O[C@@H]2O[C@H]([C@H](O)c3cc([O-])c4c(c3O)C(=O)c3ccccc3C4=O)[C@@](C)(O)[C@@H]2O1	ZINC000008431305	556170817	/nfs/dbraw/zinc/17/08/17/556170817.db2.gz	QGQBMTUTSDTWIT-WKHGPKRUSA-N	-1	3	442.420	1.534	50	10		IDCAHM
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3[O-])OCO4)CC2)cc1	ZINC000025266552	557202185	/nfs/dbraw/zinc/20/21/85/557202185.db2.gz	ZWOIMYRGHCTTDV-UHFFFAOYSA-N	-1	3	448.497	1.804	50	10		IDCAHM
Cc1ccc(NC(=S)NN=c2nc(N3CCOCC3)nc(N3CCOCC3)[n-]2)cc1C	ZINC000009708813	132326704	/nfs/dbraw/zinc/32/67/04/132326704.db2.gz	PCHBROJQBHGOHF-UHFFFAOYSA-N	-1	3	444.565	1.475	50	10		IDCAHM
COc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(OC)c4[O-])[NH2+][C@@](C)(C(=O)[O-])[C@H]3C2=O)cc1	ZINC000015276328	556514226	/nfs/dbraw/zinc/51/42/26/556514226.db2.gz	RFQSHITZNPMOTL-DVSDUFGPSA-N	-1	3	426.425	1.703	50	10		IDCAHM
Cc1ccccc1NC(=S)NN=c1nc(N2CCOCC2)nc(N2CCOCC2)[n-]1	ZINC000009708808	132326663	/nfs/dbraw/zinc/32/66/63/132326663.db2.gz	LNUFNUXOZZSWHR-UHFFFAOYSA-N	-1	3	430.538	1.167	50	10		IDCAHM
C[N+](C)([O-])CCNc1ccc(NCC[N+](C)(C)[O-])c2c1C(=O)c1c([O-])ccc(O)c1C2=O	ZINC000003776950	562937726	/nfs/dbraw/zinc/93/77/26/562937726.db2.gz	YZBAXVICWUUHGG-UHFFFAOYSA-N	-1	3	444.488	1.845	50	10	investigational	IDCAHM