smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(C)n1-c1ccccc1S	ZINC000000162594	344582082	/nfs/dbraw/zinc/58/20/82/344582082.db2.gz	OGEOJIHNOVMYNM-UHFFFAOYSA-N	0	1	203.310	3.383	10	10		BGCEMN
COC(=O)c1sc2cc(Cl)ccc2c1O	ZINC000000167689	342678926	/nfs/dbraw/zinc/67/89/26/342678926.db2.gz	KCZUOINFDZHETR-UHFFFAOYSA-N	0	1	242.683	3.047	10	10		BGCEMN
Cc1cc([O-])c([C@H]2C[C@@H](C)C[NH2+]2)cc1Cl	ZINC000003705084	178196572	/nfs/dbraw/zinc/19/65/72/178196572.db2.gz	XOWROLBUZYUGMM-RDDDGLTNSA-N	0	1	225.719	3.025	10	10		BGCEMN
Cc1cc([O-])c([C@@H]2C[C@@H](C)C[NH2+]2)cc1Cl	ZINC000003705085	178197448	/nfs/dbraw/zinc/19/74/48/178197448.db2.gz	XOWROLBUZYUGMM-HQJQHLMTSA-N	0	1	225.719	3.025	10	10		BGCEMN
Cc1cc([O-])c([C@H]2C[C@H](C)C[NH2+]2)cc1Cl	ZINC000003705086	178196629	/nfs/dbraw/zinc/19/66/29/178196629.db2.gz	XOWROLBUZYUGMM-WRWORJQWSA-N	0	1	225.719	3.025	10	10		BGCEMN
Cc1cc([O-])c([C@@H]2C[C@H](C)C[NH2+]2)cc1Cl	ZINC000003705087	178196883	/nfs/dbraw/zinc/19/68/83/178196883.db2.gz	XOWROLBUZYUGMM-CPCISQLKSA-N	0	1	225.719	3.025	10	10		BGCEMN
Cc1ccc2c(c1)C(=O)C1=CCC(C)=C[C@H]1C2=O	ZINC000006815540	168132106	/nfs/dbraw/zinc/13/21/06/168132106.db2.gz	WAOVEBSYDBALJB-WCQYABFASA-N	0	1	238.286	3.123	10	10		BGCEMN
[O-]c1ccc2ccccc2c1C[NH2+]CC1CC1	ZINC000019884744	183285077	/nfs/dbraw/zinc/28/50/77/183285077.db2.gz	AFHXEIRHBAFRQR-UHFFFAOYSA-N	0	1	227.307	3.045	10	10		BGCEMN
c1cc(N2CCCCCC2)cc2c1NCC2	ZINC000032013142	183369578	/nfs/dbraw/zinc/36/95/78/183369578.db2.gz	BDTXNFFUALDBGJ-UHFFFAOYSA-N	0	1	216.328	3.035	10	10		BGCEMN
c1cc2c(cc1N1CCCCCC1)CCCN2	ZINC000032015961	183369101	/nfs/dbraw/zinc/36/91/01/183369101.db2.gz	WGLZWFUFLRFLJQ-UHFFFAOYSA-N	0	1	230.355	3.425	10	10		BGCEMN
CCOC(=O)c1c(O)csc1-c1ccccc1	ZINC000032235340	170289268	/nfs/dbraw/zinc/28/92/68/170289268.db2.gz	HHZBUAFTFOSISN-UHFFFAOYSA-N	0	1	248.303	3.297	10	10		BGCEMN
[O-]c1ccc2ccccc2c1C[NH2+]CC1CCC1	ZINC000037180163	183284536	/nfs/dbraw/zinc/28/45/36/183284536.db2.gz	GVLNBDOOCGHMJQ-UHFFFAOYSA-N	0	1	241.334	3.435	10	10		BGCEMN
Oc1cccc2c1C[N@@H+](Cc1cccs1)CC2	ZINC000043082620	183297263	/nfs/dbraw/zinc/29/72/63/183297263.db2.gz	RUFGWASEQYRJHR-UHFFFAOYSA-N	0	1	245.347	3.012	10	10		BGCEMN
[O-]c1ccc2ccccc2c1C[NH2+]C1CCC1	ZINC000052207247	183284745	/nfs/dbraw/zinc/28/47/45/183284745.db2.gz	MXOYYIVYXOSDMS-UHFFFAOYSA-N	0	1	227.307	3.188	10	10		BGCEMN
C[C@H]1C[C@@H]1[NH2+]Cc1c([O-])ccc2ccccc21	ZINC000052271085	177350074	/nfs/dbraw/zinc/35/00/74/177350074.db2.gz	HEYZJRPWOCCIKH-HZMBPMFUSA-N	0	1	227.307	3.043	10	10		BGCEMN
C[C@@H]1C[C@H]1[NH2+]Cc1c([O-])ccc2ccccc21	ZINC000052271088	176446376	/nfs/dbraw/zinc/44/63/76/176446376.db2.gz	HEYZJRPWOCCIKH-QMTHXVAHSA-N	0	1	227.307	3.043	10	10		BGCEMN
C[C@H]1C[C@H]1[NH2+]Cc1c([O-])ccc2ccccc21	ZINC000052271092	177385432	/nfs/dbraw/zinc/38/54/32/177385432.db2.gz	HEYZJRPWOCCIKH-IINYFYTJSA-N	0	1	227.307	3.043	10	10		BGCEMN
CC(C)[C@@H](C)[NH2+]Cc1c([O-])cccc1Cl	ZINC000083551511	167382119	/nfs/dbraw/zinc/38/21/19/167382119.db2.gz	MIQSATSIOCTQJM-SECBINFHSA-N	0	1	227.735	3.180	10	10		BGCEMN
CC(C)[C@H](C)[NH2+]Cc1c([O-])cccc1Cl	ZINC000083551513	187625078	/nfs/dbraw/zinc/62/50/78/187625078.db2.gz	MIQSATSIOCTQJM-VIFPVBQESA-N	0	1	227.735	3.180	10	10		BGCEMN
CCC(C)(C)[NH2+]Cc1c([O-])cccc1Cl	ZINC000083552334	168299234	/nfs/dbraw/zinc/29/92/34/168299234.db2.gz	OPQJVMQBRDAIGQ-UHFFFAOYSA-N	0	1	227.735	3.324	10	10		BGCEMN
CC(C)[C@@H](C)[NH2+][C@@H](C)c1cc(F)ccc1[O-]	ZINC000087111345	167384470	/nfs/dbraw/zinc/38/44/70/167384470.db2.gz	QEMUMFGIZWLNPO-ZJUUUORDSA-N	0	1	225.307	3.226	10	10		BGCEMN
CC(C)[C@H](C)[NH2+][C@@H](C)c1cc(F)ccc1[O-]	ZINC000087111346	385074925	/nfs/dbraw/zinc/07/49/25/385074925.db2.gz	QEMUMFGIZWLNPO-UWVGGRQHSA-N	0	1	225.307	3.226	10	10		BGCEMN
CC(C)[C@@H](C)[NH2+][C@H](C)c1cc(F)ccc1[O-]	ZINC000087111347	167385692	/nfs/dbraw/zinc/38/56/92/167385692.db2.gz	QEMUMFGIZWLNPO-NXEZZACHSA-N	0	1	225.307	3.226	10	10		BGCEMN
CC(C)[C@H](C)[NH2+][C@H](C)c1cc(F)ccc1[O-]	ZINC000087111348	187286134	/nfs/dbraw/zinc/28/61/34/187286134.db2.gz	QEMUMFGIZWLNPO-VHSXEESVSA-N	0	1	225.307	3.226	10	10		BGCEMN
[O-]c1ccc2ccccc2c1C[NH2+]CCC1CC1	ZINC000088454625	183284237	/nfs/dbraw/zinc/28/42/37/183284237.db2.gz	RQQVIWKPVWDPOQ-UHFFFAOYSA-N	0	1	241.334	3.435	10	10		BGCEMN
CCCC[C@H]([NH3+])c1ccc2[nH]ccc2c1[O-]	ZINC000089204376	169009342	/nfs/dbraw/zinc/00/93/42/169009342.db2.gz	ZVVLKULSANWINS-NSHDSACASA-N	0	1	218.300	3.064	10	10		BGCEMN
CCCC[C@@H]([NH3+])c1ccc2[nH]ccc2c1[O-]	ZINC000089204378	344245686	/nfs/dbraw/zinc/24/56/86/344245686.db2.gz	ZVVLKULSANWINS-LLVKDONJSA-N	0	1	218.300	3.064	10	10		BGCEMN
CC[n+]1ccccc1N=Nc1ccc(O)cc1	ZINC000095931134	384411009	/nfs/dbraw/zinc/41/10/09/384411009.db2.gz	MZOXFRGKNNCKGU-UHFFFAOYSA-O	0	1	228.275	3.115	10	10		BGCEMN
Cc1ccc2c(c1)C(=O)C1=CCC(C)=C[C@@H]1C2=O	ZINC000100244073	168126566	/nfs/dbraw/zinc/12/65/66/168126566.db2.gz	WAOVEBSYDBALJB-YPMHNXCESA-N	0	1	238.286	3.123	10	10		BGCEMN
Cc1ccc2c(c1)C(=O)C1=CCC(C)=C[C@@H]1C2=O	ZINC000100244075	168126053	/nfs/dbraw/zinc/12/60/53/168126053.db2.gz	WAOVEBSYDBALJB-AAEUAGOBSA-N	0	1	238.286	3.123	10	10		BGCEMN
Cc1ccc2c(c1)C(=O)C1=CCC(C)=C[C@H]1C2=O	ZINC000100244079	168132204	/nfs/dbraw/zinc/13/22/04/168132204.db2.gz	WAOVEBSYDBALJB-DGCLKSJQSA-N	0	1	238.286	3.123	10	10		BGCEMN
CC[N@H+]1Cc2cccc(O)c2[C@@H]1C(C)(C)C	ZINC000115312301	368944892	/nfs/dbraw/zinc/94/48/92/368944892.db2.gz	TWCHEAQVRDDGGP-CYBMUJFWSA-N	0	1	219.328	3.315	10	10		BGCEMN
CC[N@@H+](C)[C@@H](C)c1cc(Cl)ccc1[O-]	ZINC000132549100	371858414	/nfs/dbraw/zinc/85/84/14/371858414.db2.gz	WFBGWIDFUHPXQU-QMMMGPOBSA-N	0	1	213.708	3.058	10	10		BGCEMN
CC[N@H+](C)[C@@H](C)c1cc(Cl)ccc1[O-]	ZINC000132549100	371858409	/nfs/dbraw/zinc/85/84/09/371858409.db2.gz	WFBGWIDFUHPXQU-QMMMGPOBSA-N	0	1	213.708	3.058	10	10		BGCEMN
CC[N@@H+](C)[C@H](C)c1cc(Cl)ccc1[O-]	ZINC000132549315	371858489	/nfs/dbraw/zinc/85/84/89/371858489.db2.gz	WFBGWIDFUHPXQU-MRVPVSSYSA-N	0	1	213.708	3.058	10	10		BGCEMN
CC[N@H+](C)[C@H](C)c1cc(Cl)ccc1[O-]	ZINC000132549315	371858485	/nfs/dbraw/zinc/85/84/85/371858485.db2.gz	WFBGWIDFUHPXQU-MRVPVSSYSA-N	0	1	213.708	3.058	10	10		BGCEMN
Cc1nc([C@@H](C)NCc2ccccc2O)cs1	ZINC000134464558	591928675	/nfs/dbraw/zinc/92/86/75/591928675.db2.gz	WSMRBXXTJOKTGH-SECBINFHSA-N	0	1	248.351	3.008	10	10		BGCEMN
Cc1nc([C@H](C)NCc2ccccc2O)cs1	ZINC000134464585	591929005	/nfs/dbraw/zinc/92/90/05/591929005.db2.gz	WSMRBXXTJOKTGH-VIFPVBQESA-N	0	1	248.351	3.008	10	10		BGCEMN
C[C@H]([NH2+][C@H]1C[C@H]1C)c1cc(Cl)ccc1[O-]	ZINC000134917718	388481165	/nfs/dbraw/zinc/48/11/65/388481165.db2.gz	QFLFQWUAGRAUTQ-FYBVGQRMSA-N	0	1	225.719	3.105	10	10		BGCEMN
C[C@H]([NH2+][C@H]1C[C@@H]1C)c1cc(Cl)ccc1[O-]	ZINC000134917738	388480879	/nfs/dbraw/zinc/48/08/79/388480879.db2.gz	QFLFQWUAGRAUTQ-LAEOZQHASA-N	0	1	225.719	3.105	10	10		BGCEMN
C[C@H]([NH2+][C@@H]1C[C@H]1C)c1cc(Cl)ccc1[O-]	ZINC000134917756	388481656	/nfs/dbraw/zinc/48/16/56/388481656.db2.gz	QFLFQWUAGRAUTQ-VHSKPIJISA-N	0	1	225.719	3.105	10	10		BGCEMN
C[C@H]([NH2+][C@@H]1C[C@@H]1C)c1cc(Cl)ccc1[O-]	ZINC000134917774	388481316	/nfs/dbraw/zinc/48/13/16/388481316.db2.gz	QFLFQWUAGRAUTQ-DKCNOQQISA-N	0	1	225.719	3.105	10	10		BGCEMN
CC1CC([NH2+]Cc2c([O-])ccc3ccccc32)C1	ZINC000135563483	168146406	/nfs/dbraw/zinc/14/64/06/168146406.db2.gz	DISWQZREQXPHKD-UHFFFAOYSA-N	0	1	241.334	3.434	10	10		BGCEMN
CC(C)[C@@H]1CC[N@@H+](Cc2cccc(F)c2[O-])C1	ZINC000135887244	592076902	/nfs/dbraw/zinc/07/69/02/592076902.db2.gz	GQCKMCZAIBMDEU-LLVKDONJSA-N	0	1	237.318	3.009	10	10		BGCEMN
CC(C)[C@H]1CC[N@@H+](Cc2cccc(F)c2[O-])C1	ZINC000135887282	592076872	/nfs/dbraw/zinc/07/68/72/592076872.db2.gz	GQCKMCZAIBMDEU-NSHDSACASA-N	0	1	237.318	3.009	10	10		BGCEMN
CC[N@@H+](Cc1cccc(F)c1[O-])C1CCCC1	ZINC000160199421	346444333	/nfs/dbraw/zinc/44/43/33/346444333.db2.gz	UWPKJQUQGJIMBW-UHFFFAOYSA-N	0	1	237.318	3.296	10	10		BGCEMN
CCC[C@@H]1C[C@@H]1[NH2+]Cc1c([O-])cccc1Cl	ZINC000165046481	640534180	/nfs/dbraw/zinc/53/41/80/640534180.db2.gz	GYBZGWCTFLOKNL-SKDRFNHKSA-N	0	1	239.746	3.324	10	10		BGCEMN
CCC[C@H]1C[C@@H]1[NH2+]Cc1c([O-])cccc1Cl	ZINC000165046576	640533860	/nfs/dbraw/zinc/53/38/60/640533860.db2.gz	GYBZGWCTFLOKNL-CABZTGNLSA-N	0	1	239.746	3.324	10	10		BGCEMN
CCC[C@@H]1C[C@H]1[NH2+]Cc1c([O-])cccc1Cl	ZINC000165046696	640534067	/nfs/dbraw/zinc/53/40/67/640534067.db2.gz	GYBZGWCTFLOKNL-BXKDBHETSA-N	0	1	239.746	3.324	10	10		BGCEMN
CCC[C@H]1C[C@H]1[NH2+]Cc1c([O-])cccc1Cl	ZINC000165046810	633086553	/nfs/dbraw/zinc/08/65/53/633086553.db2.gz	GYBZGWCTFLOKNL-JOYOIKCWSA-N	0	1	239.746	3.324	10	10		BGCEMN
CCC[C@@H]1C[C@H]1[NH2+]Cc1cc(Cl)ccc1[O-]	ZINC000165052965	640533133	/nfs/dbraw/zinc/53/31/33/640533133.db2.gz	NLPNUKBUHWVRLK-BXKDBHETSA-N	0	1	239.746	3.324	10	10		BGCEMN
CC[N@H+](Cc1cccc(F)c1[O-])CC(C)C	ZINC000165411106	346650823	/nfs/dbraw/zinc/65/08/23/346650823.db2.gz	PHMGFSQPPBQGAK-UHFFFAOYSA-N	0	1	225.307	3.009	10	10		BGCEMN
CCC[N@@H+](Cc1cccc(F)c1[O-])C(C)C	ZINC000165411361	640569419	/nfs/dbraw/zinc/56/94/19/640569419.db2.gz	HXXGRVCBVUJSIH-UHFFFAOYSA-N	0	1	225.307	3.152	10	10		BGCEMN
CC[C@@H](C)C[N@@H+](C)Cc1cccc(F)c1[O-]	ZINC000165412712	385119358	/nfs/dbraw/zinc/11/93/58/385119358.db2.gz	ATPJETYWIWGVHO-SNVBAGLBSA-N	0	1	225.307	3.009	10	10		BGCEMN
CC[C@H](C)C[N@@H+](C)Cc1cccc(F)c1[O-]	ZINC000165412824	171274142	/nfs/dbraw/zinc/27/41/42/171274142.db2.gz	ATPJETYWIWGVHO-JTQLQIEISA-N	0	1	225.307	3.009	10	10		BGCEMN
CCC[C@@H](C)[N@@H+](C)Cc1cccc(F)c1[O-]	ZINC000165414644	169364513	/nfs/dbraw/zinc/36/45/13/169364513.db2.gz	JZEQEPCAQYLARJ-SNVBAGLBSA-N	0	1	225.307	3.152	10	10		BGCEMN
CCC[C@H](C)[N@@H+](C)Cc1cccc(F)c1[O-]	ZINC000165414781	385119310	/nfs/dbraw/zinc/11/93/10/385119310.db2.gz	JZEQEPCAQYLARJ-JTQLQIEISA-N	0	1	225.307	3.152	10	10		BGCEMN
CC(C)CC[N@@H+](C)Cc1cccc(F)c1[O-]	ZINC000165417327	640576239	/nfs/dbraw/zinc/57/62/39/640576239.db2.gz	YUTAXTZLRGDSND-UHFFFAOYSA-N	0	1	225.307	3.009	10	10		BGCEMN
CCC(C)(C)[N@@H+](C)Cc1cccc(F)c1[O-]	ZINC000165418319	168285914	/nfs/dbraw/zinc/28/59/14/168285914.db2.gz	QOIIYBDFLUJQNN-UHFFFAOYSA-N	0	1	225.307	3.152	10	10		BGCEMN
C[C@@H]1CC[N@@H+](Cc2cccc(F)c2[O-])C[C@@H]1C	ZINC000166023809	633103573	/nfs/dbraw/zinc/10/35/73/633103573.db2.gz	HHMREWYYYIOJBK-MNOVXSKESA-N	0	1	237.318	3.009	10	10		BGCEMN
C[C@H]1C[N@H+](Cc2cccc(F)c2[O-])CC[C@@H]1C	ZINC000166023950	633104959	/nfs/dbraw/zinc/10/49/59/633104959.db2.gz	HHMREWYYYIOJBK-QWRGUYRKSA-N	0	1	237.318	3.009	10	10		BGCEMN
COc1ccc(N=Nc2c[nH]c(C)n2)cc1	ZINC000169596089	175049821	/nfs/dbraw/zinc/04/98/21/175049821.db2.gz	GITCJPFEKITRDN-CCEZHUSRSA-N	0	1	216.244	3.142	10	10		BGCEMN
Oc1ccccc1C[N@H+]1CCC[C@@H]1c1ccco1	ZINC000179573626	134322242	/nfs/dbraw/zinc/32/22/42/134322242.db2.gz	DBNXQKJIKUYCSC-CYBMUJFWSA-N	0	1	243.306	3.322	10	10		BGCEMN
Oc1ccccc1C[N@H+]1CCC[C@H]1c1ccco1	ZINC000179573635	134321929	/nfs/dbraw/zinc/32/19/29/134321929.db2.gz	DBNXQKJIKUYCSC-ZDUSSCGKSA-N	0	1	243.306	3.322	10	10		BGCEMN
CC[C@@H]([NH2+]Cc1cc(F)ccc1[O-])C(C)C	ZINC000226586488	640779103	/nfs/dbraw/zinc/77/91/03/640779103.db2.gz	MHWIYGABNRDWFX-GFCCVEGCSA-N	0	1	225.307	3.056	10	10		BGCEMN
CC[C@H]([NH2+]Cc1cc(F)ccc1[O-])C(C)C	ZINC000226586492	640778544	/nfs/dbraw/zinc/77/85/44/640778544.db2.gz	MHWIYGABNRDWFX-LBPRGKRZSA-N	0	1	225.307	3.056	10	10		BGCEMN
CC(C)(C)[C@@H]([NH3+])c1cc(Cl)ccc1[O-]	ZINC000238136305	642788199	/nfs/dbraw/zinc/78/81/99/642788199.db2.gz	KOYIQWGDCSGDGA-JTQLQIEISA-N	0	1	213.708	3.092	10	10		BGCEMN
CC(C)(C)[C@H]([NH3+])c1cc(Cl)ccc1[O-]	ZINC000238172107	642792022	/nfs/dbraw/zinc/79/20/22/642792022.db2.gz	KOYIQWGDCSGDGA-SNVBAGLBSA-N	0	1	213.708	3.092	10	10		BGCEMN
C[C@@H]1CC[N@@H+](Cc2cccc(F)c2[O-])C[C@H]1C	ZINC000252762804	644902501	/nfs/dbraw/zinc/90/25/01/644902501.db2.gz	HHMREWYYYIOJBK-GHMZBOCLSA-N	0	1	237.318	3.009	10	10		BGCEMN
C[C@H]1CC[N@@H+](Cc2cccc(F)c2[O-])C[C@H]1C	ZINC000252762806	644903673	/nfs/dbraw/zinc/90/36/73/644903673.db2.gz	HHMREWYYYIOJBK-WDEREUQCSA-N	0	1	237.318	3.009	10	10		BGCEMN
CC(C)C[C@H]([NH3+])c1cc(Cl)ccc1[O-]	ZINC000306788572	351038583	/nfs/dbraw/zinc/03/85/83/351038583.db2.gz	XEHPCPASSVEZPD-JTQLQIEISA-N	0	1	213.708	3.092	10	10		BGCEMN
CC[C@H]([NH2+][C@@H]1C[C@H]1C)c1cc(Cl)ccc1[O-]	ZINC000310027328	634088844	/nfs/dbraw/zinc/08/88/44/634088844.db2.gz	PYXSEPXYDXUARR-JFUSQASVSA-N	0	1	239.746	3.495	10	10		BGCEMN
CC[C@H]([NH2+][C@@H]1C[C@@H]1C)c1cc(Cl)ccc1[O-]	ZINC000310027329	634089828	/nfs/dbraw/zinc/08/98/28/634089828.db2.gz	PYXSEPXYDXUARR-KPXOXKRLSA-N	0	1	239.746	3.495	10	10		BGCEMN
CC[C@H]([NH2+][C@H]1C[C@@H]1C)c1cc(Cl)ccc1[O-]	ZINC000310027330	634089955	/nfs/dbraw/zinc/08/99/55/634089955.db2.gz	PYXSEPXYDXUARR-UWJYBYFXSA-N	0	1	239.746	3.495	10	10		BGCEMN
CC[C@H]([NH2+][C@H]1C[C@H]1C)c1cc(Cl)ccc1[O-]	ZINC000310027331	634088675	/nfs/dbraw/zinc/08/86/75/634088675.db2.gz	PYXSEPXYDXUARR-ZHAHWJHGSA-N	0	1	239.746	3.495	10	10		BGCEMN
CC[N@@H+](Cc1cccc(F)c1[O-])CC(C)(C)C	ZINC000310333825	632725059	/nfs/dbraw/zinc/72/50/59/632725059.db2.gz	CFUUAJAFIPZGNU-UHFFFAOYSA-N	0	1	239.334	3.399	10	10		BGCEMN
Cc1nc(NN)sc1N=Nc1ccccc1	ZINC000584611670	358275722	/nfs/dbraw/zinc/27/57/22/358275722.db2.gz	OQFMQBGVEYKPJO-CCEZHUSRSA-N	0	1	233.300	3.153	10	10		BGCEMN
C[N@@H+](Cc1cccc(F)c1[O-])C1(C)CCCC1	ZINC000720372233	712836599	/nfs/dbraw/zinc/83/65/99/712836599.db2.gz	JABUFLQIBBXWRU-UHFFFAOYSA-N	0	1	237.318	3.296	10	10		BGCEMN