smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@]1(CCO)C[C@H](CNC(=S)Nc2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)ON1Cc1ccc2ccccc2c1	ZINC000049778043	562680858	/nfs/dbraw/zinc/68/08/58/562680858.db2.gz	QERCRPHNRRDTGU-LFBJEGMNSA-N	-1	2	731.871	7.782	1	5		KKBFLM
O=C([O-])c1cc(C(=O)CCCCOc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc21	ZINC000095615002	562786994	/nfs/dbraw/zinc/78/69/94/562786994.db2.gz	VBOMFWRCHBJIJN-FAKFVTDTSA-N	-1	2	795.237	6.160	1	5		KKBFLM
O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c1)C1CC1)CCCCCC2	ZINC000100764943	562807762	/nfs/dbraw/zinc/80/77/62/562807762.db2.gz	YHOKERWXWSKSRO-DEOSSOPVSA-N	-1	2	524.595	5.255	1	5		KKBFLM
O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c1)C1CC1)CCCCCC2	ZINC000100764561	562807771	/nfs/dbraw/zinc/80/77/71/562807771.db2.gz	IRWZLCPCRDRYIO-DEOSSOPVSA-N	-1	2	524.595	5.255	1	5		KKBFLM
O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c1)C1CC1)CCCCCC2	ZINC000100764561	562807772	/nfs/dbraw/zinc/80/77/72/562807772.db2.gz	IRWZLCPCRDRYIO-DEOSSOPVSA-N	-1	2	524.595	5.255	1	5		KKBFLM
COC(=O)c1c(Sc2c(O)cc3oc4cc(C)cc(O)c4c(=O)c3c2C(=O)OC)c([O-])cc2oc3cc(C)cc(O)c3c(=O)c21	ZINC000299833771	562886265	/nfs/dbraw/zinc/88/62/65/562886265.db2.gz	IOGVVQBWHVFMKJ-UHFFFAOYSA-N	-1	2	630.583	5.369	1	5		KKBFLM
COC(=O)c1c(Sc2c([O-])cc3oc4cc(C)cc(O)c4c(=O)c3c2C(=O)OC)c(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O	ZINC000299837102	562887404	/nfs/dbraw/zinc/88/74/04/562887404.db2.gz	PPQIFFLSOGIRFI-UHFFFAOYSA-N	-1	2	662.625	5.055	1	5		KKBFLM
COc1cc(OC)c2c(=O)c3c(O)cc(C)oc-3c(-c3c(O)cc4cc([O-])c5c(=O)cc(C)oc5c4c3OC)c2c1	ZINC000044307365	562653977	/nfs/dbraw/zinc/65/39/77/562653977.db2.gz	XZZGTSQLYYUXTL-UHFFFAOYSA-N	-1	2	556.523	5.632	1	5		KKBFLM
Cc1cccc(Nc2nc(SC(=S)[N-]c3ccc([N+](=O)[O-])cc3)nc(SC(=S)Nc3ccc([N+](=O)[O-])cc3)n2)c1	ZINC000103289926	562824065	/nfs/dbraw/zinc/82/40/65/562824065.db2.gz	QEBNOPCVHOZZMW-UHFFFAOYSA-N	-1	2	610.728	6.718	1	5		KKBFLM
CC(C)C[C@]1(CCO)C[C@H](CNC(=S)Nc2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)ON1Cc1ccc(-c2ccccc2)cc1	ZINC000095541431	562756117	/nfs/dbraw/zinc/75/61/17/562756117.db2.gz	QWOAFEAXRLFILC-VBPQMRRDSA-N	-1	2	757.909	8.295	1	5		KKBFLM
O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c1)C1CC1)CCCCCC2	ZINC000100764945	562807809	/nfs/dbraw/zinc/80/78/09/562807809.db2.gz	YHOKERWXWSKSRO-XMMPIXPASA-N	-1	2	524.595	5.255	1	5		KKBFLM
Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCCCNC(=S)Nc1ccc(-c2c3ccc(O)cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1	ZINC000150544574	562844344	/nfs/dbraw/zinc/84/43/44/562844344.db2.gz	LZYKCQZQQWLMKM-UHFFFAOYSA-N	-1	2	929.819	8.502	1	5		KKBFLM
Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCOCCOCCC(F)(F)[P@@](=O)([O-])O)cc3C)cc21	ZINC000068250604	562716258	/nfs/dbraw/zinc/71/62/58/562716258.db2.gz	BKWUSNSMJRGORT-UHFFFAOYSA-N	-1	2	589.576	5.340	1	5		KKBFLM
Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCOCCOCCC(F)(F)[P@](=O)([O-])O)cc3C)cc21	ZINC000068250604	562716259	/nfs/dbraw/zinc/71/62/59/562716259.db2.gz	BKWUSNSMJRGORT-UHFFFAOYSA-N	-1	2	589.576	5.340	1	5		KKBFLM
CC(C)C[C@]1(CCO)C[C@H](CNC(=S)Nc2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)ON1Cc1ccc(C(F)(F)F)cc1	ZINC000095617414	562787988	/nfs/dbraw/zinc/78/79/88/562787988.db2.gz	OIGMALXQUJFSFP-LJTBLCAVSA-N	-1	2	749.808	7.647	1	5		KKBFLM
O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c([O-])c2ccccc2n1-c1ccccc1	ZINC000102940061	562813623	/nfs/dbraw/zinc/81/36/23/562813623.db2.gz	RYRMTTSYKBBOQB-UHFFFAOYSA-N	-1	2	607.622	6.794	1	5		KKBFLM
Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNC(=S)Nc1ccc(-c2c3ccc(O)cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1	ZINC000150544565	562844337	/nfs/dbraw/zinc/84/43/37/562844337.db2.gz	WOMJYJBQSUKEIE-UHFFFAOYSA-N	-1	2	859.684	6.552	1	5		KKBFLM
CC(C)N(CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c1ncnc2N)C(=S)Nc1ccc(-c2c3ccc(O)cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1	ZINC000150553686	562844677	/nfs/dbraw/zinc/84/46/77/562844677.db2.gz	MAWBAERKPHLBIA-UHFFFAOYSA-N	-1	2	901.765	7.673	1	5		KKBFLM
C[C@@H](CCC(=O)NCC(=O)Nc1ccc(-c2c3ccc(O)cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000095607590	562782866	/nfs/dbraw/zinc/78/28/66/562782866.db2.gz	WANDWRZREYOUTL-FBWSEFTPSA-N	-1	2	794.942	6.401	1	5		KKBFLM
C[C@H](CCC(=O)NCC(=O)Nc1ccc(-c2c3ccc(O)cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000095607593	562782893	/nfs/dbraw/zinc/78/28/93/562782893.db2.gz	WANDWRZREYOUTL-WTNBPJKTSA-N	-1	2	794.942	6.401	1	5		KKBFLM
Cc1cc(/C=C/c2ccc(/C=C/c3ccc(-c4c5ccc(O)cc5oc5cc(=O)ccc4-5)c(C(=O)[O-])c3)cc2)cc(C)c1[N+](=O)[O-]	ZINC000473098246	562898006	/nfs/dbraw/zinc/89/80/06/562898006.db2.gz	FOMJBKWIYHHOOB-FIFLTTCUSA-N	-1	2	609.634	8.834	1	5		KKBFLM
Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCc1cc(N)[nH+]c2c4ccccc4ccc12)C3	ZINC000085594065	560064772	/nfs/dbraw/zinc/06/47/72/560064772.db2.gz	PXYZKBBIXLCRBV-NCXXJVAISA-N	-1	2	580.637	5.506	1	5	biogenic,in-vitro	KKBFLM
Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)[nH+]c2c4ccccc4ccc12)C3	ZINC000085594066	560064794	/nfs/dbraw/zinc/06/47/94/560064794.db2.gz	PXYZKBBIXLCRBV-TVMHKENRSA-N	-1	2	580.637	5.506	1	5	biogenic,in-vitro	KKBFLM
O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2ccc(=O)cc-2oc2cc(O)c3ccccc3c21	ZINC000064417380	562705103	/nfs/dbraw/zinc/70/51/03/562705103.db2.gz	OCMWIOIFISDGNQ-UHFFFAOYSA-N	-1	2	520.151	7.735	1	5		KKBFLM
CC/C(=C(/CC)c1ccc(OCCCC(=O)NCc2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1)c1ccc(O)cc1	ZINC000028262576	561912340	/nfs/dbraw/zinc/91/23/40/561912340.db2.gz	LBHBSLMAZFXHDJ-JEIPZWNWSA-N	-1	2	697.784	8.880	1	5		KKBFLM
Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCC(F)(F)[P@@](=O)([O-])O)cc3C)cc21	ZINC000113408102	562826434	/nfs/dbraw/zinc/82/64/34/562826434.db2.gz	CNLLFFZUKYCCNQ-UHFFFAOYSA-N	-1	2	515.497	5.697	1	5		KKBFLM
Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCC(F)(F)[P@](=O)([O-])O)cc3C)cc21	ZINC000113408102	562826435	/nfs/dbraw/zinc/82/64/35/562826435.db2.gz	CNLLFFZUKYCCNQ-UHFFFAOYSA-N	-1	2	515.497	5.697	1	5		KKBFLM
CC(C)C[C@]1(CCO)C[C@H](CNC(=S)Nc2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)ON1Cc1ccccc1	ZINC000049777595	562680309	/nfs/dbraw/zinc/68/03/09/562680309.db2.gz	VOVPRYYCWWKFCL-LJTBLCAVSA-N	-1	2	681.811	6.628	1	5		KKBFLM
O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c1)C1CC1)CCCCCC2	ZINC000100764562	562807787	/nfs/dbraw/zinc/80/77/87/562807787.db2.gz	IRWZLCPCRDRYIO-XMMPIXPASA-N	-1	2	524.595	5.255	1	5		KKBFLM
O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c1)C1CC1)CCCCCC2	ZINC000100764562	562807788	/nfs/dbraw/zinc/80/77/88/562807788.db2.gz	IRWZLCPCRDRYIO-XMMPIXPASA-N	-1	2	524.595	5.255	1	5		KKBFLM
CCCCc1nc2c(c3ccccc3nc2N)n1Cc1ccc(CNC(=S)Nc2cccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c2C(=O)[O-])cc1	ZINC000095544727	562757844	/nfs/dbraw/zinc/75/78/44/562757844.db2.gz	XFMSSWZZPCOHHS-UHFFFAOYSA-N	-1	2	748.865	8.326	1	5		KKBFLM
C[C@@H](CCC(=O)NCC(=O)Nc1ccc(-c2c3ccc(O)cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000095607592	562782864	/nfs/dbraw/zinc/78/28/64/562782864.db2.gz	WANDWRZREYOUTL-RUBVNWSBSA-N	-1	2	794.942	6.401	1	5		KKBFLM
Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCNC(=S)Nc1ccc(-c2c3ccc(O)cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1	ZINC000150544568	562844341	/nfs/dbraw/zinc/84/43/41/562844341.db2.gz	PCQJLTSXPRSTRL-UHFFFAOYSA-N	-1	2	873.711	6.942	1	5		KKBFLM
Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCNC(=S)Nc1ccc(-c2c3ccc(O)cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1	ZINC000150544572	562844347	/nfs/dbraw/zinc/84/43/47/562844347.db2.gz	ISYCORUVKNWBQA-UHFFFAOYSA-N	-1	2	901.765	7.722	1	5		KKBFLM
Cc1cn([C@H]2C=C[C@@H](COC(=O)CCCCCCCCCCCNc3ccc(-c4c5ccc(O)cc5oc5cc(=O)ccc4-5)c(C(=O)[O-])c3)O2)c(=O)[nH]c1=O	ZINC000095548083	562759106	/nfs/dbraw/zinc/75/91/06/562759106.db2.gz	NVGIRGQHUYNOGN-SDZGCHGRSA-N	-1	2	751.833	7.137	1	5		KKBFLM
C[C@H](CCC(=O)NCC(=O)Nc1ccc(-c2c3ccc(O)cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000095607591	562782891	/nfs/dbraw/zinc/78/28/91/562782891.db2.gz	WANDWRZREYOUTL-CGBNZINUSA-N	-1	2	794.942	6.401	1	5		KKBFLM