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)=CCC1(CC=C(C)C)C(=O)CC(=O)c2c([O-])c3c(O)cc(C)cc3cc21	ZINC000100658934	212116247	/nfs/dbraw/zinc/11/62/47/212116247.db2.gz	YMNIXNKCFMKXSJ-UHFFFAOYSA-N	-1	1	392.495	6.148	1	30		GKEFMM
O=C1/C(=C/c2ccc([O-])c(Cl)c2)S/C(=N\C2CCC2)N1c1ccccc1	ZINC000049112499	205127493	/nfs/dbraw/zinc/12/74/93/205127493.db2.gz	XKWZMCIVMJIINF-JLZFKDTQSA-N	-1	1	384.888	5.075	1	30		GKEFMM
CC(C)=CC/C(C)=C/CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1[O-]	ZINC000082158124	205389963	/nfs/dbraw/zinc/38/99/63/205389963.db2.gz	ZESFGBKJACIUEY-DCBKTECLSA-N	-1	1	392.495	5.935	1	30		GKEFMM
O=C(C=Cc1ccc(C=C2SC(=S)[N-]C2=O)cc1)c1ccc(Cl)cc1	ZINC000084733791	205399036	/nfs/dbraw/zinc/39/90/36/205399036.db2.gz	OJVHMKNNFFFPPF-CYBPPMFUSA-N	-1	1	385.897	5.565	1	30		GKEFMM
Cc1ccccc1S[C@@H](c1ccccc1)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000095593748	211281022	/nfs/dbraw/zinc/28/10/22/211281022.db2.gz	SMPAEWZVRFFXLG-DEOSSOPVSA-N	-1	1	386.472	5.720	1	30		GKEFMM
Cc1ccc(SC2=C(Cl)C(=O)c3[n-]c(-c4ccccc4)nc3C2=O)cc1	ZINC000029048583	207354120	/nfs/dbraw/zinc/35/41/20/207354120.db2.gz	BTARIKYTCLNIIV-UHFFFAOYSA-N	-1	1	380.856	5.007	1	30		GKEFMM
CC(C)=CC(=O)/C=C(/C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc([O-])ccc23)[C@H]1C	ZINC000100088877	208371123	/nfs/dbraw/zinc/37/11/23/208371123.db2.gz	NWTCYOAKBSTWBB-AFVAUOOZSA-N	-1	1	396.483	5.405	1	30	in-vitro	GKEFMM
O=C1C(=O)C([C@@H](Sc2ccc(F)cc2)c2ccccc2)=C([O-])c2ccccc21	ZINC000095596647	222358275	/nfs/dbraw/zinc/35/82/75/222358275.db2.gz	SAQBGMMZRGDHCN-QHCPKHFHSA-N	-1	1	390.435	5.550	1	30		GKEFMM
CC(C)=CC(=O)/C=C(\C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc([O-])ccc23)[C@H]1C	ZINC000015120170	560228644	/nfs/dbraw/zinc/22/86/44/560228644.db2.gz	NWTCYOAKBSTWBB-NDIQIQBTSA-N	-1	1	396.483	5.405	1	30	in-vitro	GKEFMM
O=C(C=Cc1ccc(C=C2SC(=S)[N-]C2=O)cc1)c1cccc(Cl)c1	ZINC000084688594	205399082	/nfs/dbraw/zinc/39/90/82/205399082.db2.gz	VQQRXSYIRIZXPZ-GEALHNJRSA-N	-1	1	385.897	5.565	1	30		GKEFMM
O=C(CCCCCCCCCCCCc1ccccc1)C1=C([O-])CCCC1=O	ZINC000014718786	291150464	/nfs/dbraw/zinc/15/04/64/291150464.db2.gz	MEONOTFCBFTUCB-UHFFFAOYSA-N	-1	1	384.560	6.654	1	30	biogenic,in-vitro	GKEFMM
CCCCCCCCCC(=O)N[C@@H](c1cccc2ccccc21)[P@](=O)([O-])O	ZINC000071341888	205283262	/nfs/dbraw/zinc/28/32/62/205283262.db2.gz	QQNUSDSQHYRTKZ-OAQYLSRUSA-N	-1	1	391.448	5.273	1	30		GKEFMM
CC(C)C[C@]1(c2ccccc2)CC([O-])=C(SCCc2ccccc2)C(=O)O1	ZINC000100893678	211393166	/nfs/dbraw/zinc/39/31/66/211393166.db2.gz	AEYJPZVXCDVBGM-HSZRJFAPSA-N	-1	1	382.525	5.620	1	30		GKEFMM
CC1(C)CCc2cc(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)c([O-])cc2O1	ZINC000095588900	211280821	/nfs/dbraw/zinc/28/08/21/211280821.db2.gz	XVRQRCGQWBQDHV-GQCTYLIASA-N	-1	1	377.267	5.699	1	30		GKEFMM
Cc1ccc(S[C@H](c2ccccc2)C2=C([O-])c3ccccc3C(=O)C2=O)cc1	ZINC000095595841	211280632	/nfs/dbraw/zinc/28/06/32/211280632.db2.gz	OCBXJHAPUDDMAH-XMMPIXPASA-N	-1	1	386.472	5.720	1	30		GKEFMM
COc1ccc(-c2nc3ccccc3c3c2-c2ccc(OC)cc2/C3=N\[O-])cc1	ZINC000082152702	208082090	/nfs/dbraw/zinc/08/20/90/208082090.db2.gz	MDPCSTWERLZWCK-SHHOIMCASA-N	-1	1	382.419	5.126	1	30		GKEFMM
Cc1ccc(S[C@@H](c2ccccc2)C2=C([O-])c3ccccc3C(=O)C2=O)cc1	ZINC000095595840	222357630	/nfs/dbraw/zinc/35/76/30/222357630.db2.gz	OCBXJHAPUDDMAH-DEOSSOPVSA-N	-1	1	386.472	5.720	1	30		GKEFMM
CCCCCCCCCCCCn1c(=S)[n-]nc1-c1cccc(Cl)c1	ZINC000095595134	222358223	/nfs/dbraw/zinc/35/82/23/222358223.db2.gz	JNHMVWVZFOSRAW-UHFFFAOYSA-N	-1	1	380.001	7.182	1	30		GKEFMM
CCCCCCCC(=O)c1c([O-])cc(O)c(C(=O)CCCCCCC)c1O	ZINC000043409453	205083599	/nfs/dbraw/zinc/08/35/99/205083599.db2.gz	MWRHOPSDZQZVOY-UHFFFAOYSA-N	-1	1	378.509	5.890	1	30		GKEFMM
CC(C)/N=C1\S/C(=C\c2ccc([O-])c(Cl)c2)C(=O)N1C1CCCCC1	ZINC000049110419	205125640	/nfs/dbraw/zinc/12/56/40/205125640.db2.gz	YVZLIPMNGFWMHC-WQZDFCHPSA-N	-1	1	378.925	5.059	1	30		GKEFMM
CC(C)[C@H]1C=C[C@]2(C)Oc3c(c(O)cc([O-])c3C(=O)/C=C/c3ccccc3)[C@H]2C1	ZINC000096888406	211349631	/nfs/dbraw/zinc/34/96/31/211349631.db2.gz	XJODSYDWNGXKRJ-BBIKBLSYSA-N	-1	1	390.479	5.461	1	30		GKEFMM
COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc([O-])cc2)cc1	ZINC000095597966	208236529	/nfs/dbraw/zinc/23/65/29/208236529.db2.gz	IQFKVGWHERMPFO-CCEZHUSRSA-N	-1	1	381.431	5.512	1	30		GKEFMM
CC(C)CCC[C@@]1(C)CCc2c([O-])c(C(=O)/C=C/c3ccc(O)cc3)ccc2O1	ZINC000095588250	208236967	/nfs/dbraw/zinc/23/69/67/208236967.db2.gz	OHDPOWJPKIESSU-ZQDAFOGCSA-N	-1	1	394.511	5.904	1	30		GKEFMM
CC(C)=CC(=O)/C=C(\C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc([O-])ccc23)[C@@H]1C	ZINC000015120171	560228584	/nfs/dbraw/zinc/22/85/84/560228584.db2.gz	NWTCYOAKBSTWBB-RHUXRCPJSA-N	-1	1	396.483	5.405	1	30	in-vitro	GKEFMM
CCCCCCCCCCCCCCCC[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-]	ZINC000014236055	210112921	/nfs/dbraw/zinc/11/29/21/210112921.db2.gz	FZPFZLRPSWYRNN-SFHVURJKSA-N	-1	1	393.505	5.082	1	30		GKEFMM
CCCCCCCCCCCCCc1cc(O)c2c([O-])c(C)c(=O)c(C)c-2o1	ZINC000085568651	291148137	/nfs/dbraw/zinc/14/81/37/291148137.db2.gz	GNUNOKSCGSDTIV-UHFFFAOYSA-N	-1	1	388.548	6.675	1	30	biogenic,in-vitro	GKEFMM
CC(C)[C@H]1C=C[C@]2(C)Oc3c(c(O)cc([O-])c3C(=O)/C=C/c3ccccc3)[C@@H]2C1	ZINC000096888407	211349096	/nfs/dbraw/zinc/34/90/96/211349096.db2.gz	XJODSYDWNGXKRJ-AZAHJMODSA-N	-1	1	390.479	5.461	1	30		GKEFMM
O=C1OC(c2ccccc2)(c2ccccc2)CC([O-])=C1SCc1ccccc1	ZINC000006580306	220942726	/nfs/dbraw/zinc/94/27/26/220942726.db2.gz	BJWGSMUYUWDHOF-UHFFFAOYSA-N	-1	1	388.488	5.580	1	30		GKEFMM
Cc1cccc(S[C@@H](c2ccccc2)C2=C([O-])c3ccccc3C(=O)C2=O)c1	ZINC000095597195	222358507	/nfs/dbraw/zinc/35/85/07/222358507.db2.gz	LYHGJMMUXLTDDB-DEOSSOPVSA-N	-1	1	386.472	5.720	1	30		GKEFMM
CN1C(=O)/C(=N\c2ccc(Cl)cc2)c2c3ccccc3c([O-])c3cccc1c32	ZINC000101684172	536305581	/nfs/dbraw/zinc/30/55/81/536305581.db2.gz	ISAPUFQOPMXGGF-DAFNUICNSA-N	-1	1	386.838	5.449	1	30		GKEFMM
CC(C)=CCC1(CC=C(C)C)C(=O)CC(=O)c2c([O-])c3c(O)cc(C)cc3cc21	ZINC000014883289	291144558	/nfs/dbraw/zinc/14/45/58/291144558.db2.gz	UACVIOSHILFFIH-UHFFFAOYSA-N	-1	1	392.495	5.991	1	30	biogenic,in-vitro	GKEFMM
O=C1O[C@@](CC2CCCC2)(c2ccccc2)CC([O-])=C1SCc1ccccc1	ZINC000006580308	204185532	/nfs/dbraw/zinc/18/55/32/204185532.db2.gz	GRPNJMFLHBJZGZ-XMMPIXPASA-N	-1	1	394.536	6.112	1	30		GKEFMM
CCCC/N=C1\S/C(=C\c2ccc([O-])c(Cl)c2)C(=O)N1c1ccccc1	ZINC000049071562	205124781	/nfs/dbraw/zinc/12/47/81/205124781.db2.gz	YAZGIQRTWSIXNW-GTFONSFASA-N	-1	1	386.904	5.323	1	30		GKEFMM
CCCCCCN1C(=O)/C(=C/c2ccc([O-])c(Cl)c2)S/C1=N\C(C)C	ZINC000049069756	205125370	/nfs/dbraw/zinc/12/53/70/205125370.db2.gz	QFUITPJYVZBFAX-WJCPARMISA-N	-1	1	380.941	5.307	1	30		GKEFMM
O=C1C(=O)C([C@@H](Sc2ccc(O)cc2)c2ccccc2)=C([O-])c2ccccc21	ZINC000095594686	205503438	/nfs/dbraw/zinc/50/34/38/205503438.db2.gz	LWIFDVWYHOBFOI-QHCPKHFHSA-N	-1	1	388.444	5.117	1	30		GKEFMM
CC(C)=CC(=O)C=C(C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc([O-])ccc23)[C@H]1C	ZINC000100088890	211381321	/nfs/dbraw/zinc/38/13/21/211381321.db2.gz	VFFCJVAKVAWFMA-BAFNZYHESA-N	-1	1	396.483	5.405	1	30	in-vitro	GKEFMM
O=C1C(=O)C([C@H](Sc2ccc(O)cc2)c2ccccc2)=C([O-])c2ccccc21	ZINC000095594687	222358379	/nfs/dbraw/zinc/35/83/79/222358379.db2.gz	LWIFDVWYHOBFOI-HSZRJFAPSA-N	-1	1	388.444	5.117	1	30		GKEFMM
O=C1O[C@](CC2CCCC2)(c2ccccc2)CC([O-])=C1SCc1ccccc1	ZINC000006580324	581098991	/nfs/dbraw/zinc/09/89/91/581098991.db2.gz	GRPNJMFLHBJZGZ-DEOSSOPVSA-N	-1	1	394.536	6.112	1	30		GKEFMM
CC(C)CC[C@]1(c2ccccc2)CC([O-])=C(SCc2ccccc2)C(=O)O1	ZINC000013766420	210090422	/nfs/dbraw/zinc/09/04/22/210090422.db2.gz	RTSSMJQWDNNOCX-HSZRJFAPSA-N	-1	1	382.525	5.968	1	30		GKEFMM
CCC/N=C1\S/C(=C\c2ccc([O-])c(Cl)c2)C(=O)N1c1ccccc1C	ZINC000049088148	205125124	/nfs/dbraw/zinc/12/51/24/205125124.db2.gz	BQKSAYBFUIEOBO-JLZFKDTQSA-N	-1	1	386.904	5.241	1	30		GKEFMM
O=C1c2c(cc([O-])cc2O)O/C1=C\c1c2ccccc2[nH]c1-c1ccc(F)cc1	ZINC000049068545	205125667	/nfs/dbraw/zinc/12/56/67/205125667.db2.gz	RBDLBRJWMFPRHT-JAIQZWGSSA-N	-1	1	387.366	5.001	1	30		GKEFMM
O=C(C=Cc1ccc(C=C2SC(=S)[N-]C2=O)cc1)c1ccccc1Cl	ZINC000084741226	205399624	/nfs/dbraw/zinc/39/96/24/205399624.db2.gz	AOCOKTZAFRVCRU-BSDMPFPKSA-N	-1	1	385.897	5.565	1	30		GKEFMM
CC(C)C[C@@]1(c2ccccc2)CC([O-])=C(SCCc2ccccc2)C(=O)O1	ZINC000100893680	211392637	/nfs/dbraw/zinc/39/26/37/211392637.db2.gz	AEYJPZVXCDVBGM-QHCPKHFHSA-N	-1	1	382.525	5.620	1	30		GKEFMM
C=CC(C)(C)c1c2c(c(O)c3c1oc1c([O-])cccc1c3=O)C=CC(C)(C)O2	ZINC000014584515	291143731	/nfs/dbraw/zinc/14/37/31/291143731.db2.gz	VCRGQEOJJJBBNZ-UHFFFAOYSA-N	-1	1	378.424	5.005	1	30	biogenic,in-vitro	GKEFMM
CC(C)=CC(=O)C=C(C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc([O-])ccc23)[C@@H]1C	ZINC000100088895	291144495	/nfs/dbraw/zinc/14/44/95/291144495.db2.gz	VFFCJVAKVAWFMA-TVBPSSQPSA-N	-1	1	396.483	5.405	1	30	biogenic,in-vitro	GKEFMM
CCCCCCCCCCCCCCCCC(=O)c1cc(O)c([O-])c(O)c1	ZINC000044387936	205085476	/nfs/dbraw/zinc/08/54/76/205085476.db2.gz	AATCMPSTGMFZAF-UHFFFAOYSA-N	-1	1	378.553	6.858	1	30		GKEFMM
CCCCCCCCCCCCCCCC[P@](=O)([O-])OC[C@@H]([NH3+])C(=O)[O-]	ZINC000073351281	211126184	/nfs/dbraw/zinc/12/61/84/211126184.db2.gz	FZPFZLRPSWYRNN-GOSISDBHSA-N	-1	1	393.505	5.082	1	30		GKEFMM
CCCCCCCCCCCCCCCC(=O)OC[C@H]1CO[P@](=O)([O-])O1	ZINC000040164576	571757041	/nfs/dbraw/zinc/75/70/41/571757041.db2.gz	WLYRJURLXSFXRK-SFHVURJKSA-N	-1	1	392.473	5.527	1	30	endogenous,in-man	GKEFMM