smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)C[C@@H](c1ccc([O-])c(Cl)c1)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000217693744	533615285	/nfs/dbraw/zinc/61/52/85/533615285.db2.gz	PXXNNVCJBVMQDF-ZDUSSCGKSA-N	-2	3	386.787	3.584	50	30	biogenic	GHEAHL
COC(=O)C[C@@H](c1ccc([O-])c(Cl)c1)C1=C([O-])C(=O)c2ccccc2C1=O	ZINC000217693744	533615288	/nfs/dbraw/zinc/61/52/88/533615288.db2.gz	PXXNNVCJBVMQDF-ZDUSSCGKSA-N	-2	3	386.787	3.584	50	30	biogenic	GHEAHL
CCOc1cc(C=NNc2ccccc2C(=O)[O-])cc(Br)c1[O-]	ZINC000011903719	570445397	/nfs/dbraw/zinc/44/53/97/570445397.db2.gz	RLVOSFCRMSIPSR-GIJQJNRQSA-N	-2	3	379.210	3.698	50	30		GHEAHL
COc1cc([O-])c(C(=O)/C=C/c2cc(Br)ccc2[O-])c(OC)c1	ZINC000004252499	204034921	/nfs/dbraw/zinc/03/49/21/204034921.db2.gz	MRSLXLJJWAXVBX-HWKANZROSA-N	-2	3	379.206	3.774	50	30		GHEAHL
CCOC(=O)/C(=N/[N-]c1ccc(F)cc1F)Sc1ccccc1C(=O)[O-]	ZINC000005036248	520394176	/nfs/dbraw/zinc/39/41/76/520394176.db2.gz	ANZBKKYXOPUARX-QNGOZBTKSA-N	-2	3	380.372	3.744	50	30		GHEAHL
Cc1ccccc1[C@H]1C(=C([O-])C2CC2)C(=O)C(=O)N1c1cccc(C(=O)[O-])c1	ZINC000013275932	525432958	/nfs/dbraw/zinc/43/29/58/525432958.db2.gz	KVWBFIXMKVKEMR-SFHVURJKSA-N	-2	3	377.396	3.572	50	30		GHEAHL
[O-]c1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1Br	ZINC000006059540	204162552	/nfs/dbraw/zinc/16/25/52/204162552.db2.gz	PWZZGGXRJQJYAN-RQZCQDPDSA-N	-2	3	375.251	3.958	50	30		GHEAHL
Cc1ccc([C@H]2C(=C([O-])C3CC3)C(=O)C(=O)N2c2ccc(C(=O)[O-])cc2)c(C)c1	ZINC000058306440	570726072	/nfs/dbraw/zinc/72/60/72/570726072.db2.gz	GMGWQLOWROJYPR-IBGZPJMESA-N	-2	3	391.423	3.881	50	30		GHEAHL
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc([O-])cc1	ZINC000101379001	520898692	/nfs/dbraw/zinc/89/86/92/520898692.db2.gz	XCQYFDUPFKOLRU-OQKWZONESA-N	-2	3	377.429	3.706	50	30		GHEAHL
CCCCCCC[C@@]1(C)NC(=O)N([N-]C(=O)c2cc3ccccc3cc2[O-])C1=O	ZINC000002633418	861446637	/nfs/dbraw/zinc/44/66/37/861446637.db2.gz	CMGFKSPAZWDVOR-JOCHJYFZSA-N	-2	3	397.475	3.861	50	30		GHEAHL
C=CCc1cccc(C=Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)c1[O-]	ZINC000252616961	570419608	/nfs/dbraw/zinc/41/96/08/570419608.db2.gz	KJNDDORKZTWGNJ-UHFFFAOYSA-N	-2	3	397.456	3.969	50	30		GHEAHL
COc1cc(C(=O)/C=C\c2cc(Br)c([O-])c(OC)c2)ccc1[O-]	ZINC000033466947	522051735	/nfs/dbraw/zinc/05/17/35/522051735.db2.gz	DVZOSNUVMCEGKH-HYXAFXHYSA-N	-2	3	379.206	3.774	50	30		GHEAHL
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc([O-])c1	ZINC000252462952	570961170	/nfs/dbraw/zinc/96/11/70/570961170.db2.gz	XROYXVVXHRMOJZ-UHFFFAOYSA-N	-2	3	377.429	3.706	50	30		GHEAHL
Cc1ccc([C@@H]2C(=C([O-])C3CC3)C(=O)C(=O)N2c2ccc(C(=O)[O-])cc2)c(C)c1	ZINC000058306438	570725806	/nfs/dbraw/zinc/72/58/06/570725806.db2.gz	GMGWQLOWROJYPR-LJQANCHMSA-N	-2	3	391.423	3.881	50	30		GHEAHL
COc1cc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc(Br)c1[O-]	ZINC000001478515	206384454	/nfs/dbraw/zinc/38/44/54/206384454.db2.gz	BFZYYEPMYYRRTE-FRKPEAEDSA-N	-2	3	395.238	3.560	50	30		GHEAHL
COC(=O)C[C@H](c1ccc([O-])c(Cl)c1)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000217693654	533708241	/nfs/dbraw/zinc/70/82/41/533708241.db2.gz	PXXNNVCJBVMQDF-CYBMUJFWSA-N	-2	3	386.787	3.584	50	30	biogenic	GHEAHL
COC(=O)C[C@H](c1ccc([O-])c(Cl)c1)C1=C([O-])C(=O)c2ccccc2C1=O	ZINC000217693654	533708247	/nfs/dbraw/zinc/70/82/47/533708247.db2.gz	PXXNNVCJBVMQDF-CYBMUJFWSA-N	-2	3	386.787	3.584	50	30	biogenic	GHEAHL
CC(=O)[N-]C([N-]c1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F	ZINC000003138052	570330316	/nfs/dbraw/zinc/33/03/16/570330316.db2.gz	AZMWAZBQGRZDHM-UHFFFAOYSA-N	-2	3	384.198	3.954	50	30		GHEAHL
[O-]c1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccccc1	ZINC000001297118	206371248	/nfs/dbraw/zinc/37/12/48/206371248.db2.gz	XUBOZKVQAQSWKI-RQZCQDPDSA-N	-2	3	375.251	3.958	50	30		GHEAHL
CN(CCN(C)/N=C/c1cc(Cl)ccc1[O-])/N=C/c1cc(Cl)ccc1[O-]	ZINC000002901199	522807297	/nfs/dbraw/zinc/80/72/97/522807297.db2.gz	RYIZKVFEQNDYQA-XHQRYOPUSA-N	-2	3	395.290	3.636	50	30		GHEAHL
COc1cc(C(=O)/C=C/c2cc(Br)c([O-])c(OC)c2)ccc1[O-]	ZINC000006646400	522049099	/nfs/dbraw/zinc/04/90/99/522049099.db2.gz	DVZOSNUVMCEGKH-HWKANZROSA-N	-2	3	379.206	3.774	50	30		GHEAHL
Cc1ccccc1[C@@H]1C(=C([O-])C2CC2)C(=O)C(=O)N1c1cccc(C(=O)[O-])c1	ZINC000013275933	525378366	/nfs/dbraw/zinc/37/83/66/525378366.db2.gz	KVWBFIXMKVKEMR-GOSISDBHSA-N	-2	3	377.396	3.572	50	30		GHEAHL
C=CCn1c(C)c(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)c2ccccc21	ZINC000068569673	519166784	/nfs/dbraw/zinc/16/67/84/519166784.db2.gz	CIRIJLNFZYLSSV-UHFFFAOYSA-N	-2	3	377.448	3.790	50	30		GHEAHL
Cc1ccc2nc3[n-]c(NN=Cc4cc(Br)ccc4[O-])nnc-3c2c1	ZINC000004737970	570399938	/nfs/dbraw/zinc/39/99/38/570399938.db2.gz	GMRPILDJJQWZGO-UFWORHAWSA-N	-2	3	397.236	3.729	50	30		GHEAHL
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc([O-])cc1	ZINC000012413004	570656454	/nfs/dbraw/zinc/65/64/54/570656454.db2.gz	XCQYFDUPFKOLRU-XLNRJJMWSA-N	-2	3	377.429	3.706	50	30		GHEAHL
COc1cc(/C=N/[O-])cc(Br)c1OCc1ccc(C(=O)[O-])cc1	ZINC000004689960	570835408	/nfs/dbraw/zinc/83/54/08/570835408.db2.gz	IBDYWNVDUHBEBW-QGMBQPNBSA-N	-2	3	380.194	3.543	50	30		GHEAHL
Nc1c(-c2nc(-c3ccccc3)cs2)c([O-])cn1N=Cc1ccc(O)c([O-])c1	ZINC000102719631	526838518	/nfs/dbraw/zinc/83/85/18/526838518.db2.gz	JRLUXEYEFADCQX-GYDKFZLSSA-N	-2	3	392.440	3.817	50	30		GHEAHL
C#CCOc1ccc2ccccc2c1C(c1c(C)[n-][nH]c1=O)c1c(C)[n-][nH]c1=O	ZINC000004452826	212080328	/nfs/dbraw/zinc/08/03/28/212080328.db2.gz	MEOQSVFVGFHNHD-UHFFFAOYSA-N	-2	3	388.427	3.506	50	30		GHEAHL
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc([O-])c1	ZINC000012413032	570656537	/nfs/dbraw/zinc/65/65/37/570656537.db2.gz	XROYXVVXHRMOJZ-XLNRJJMWSA-N	-2	3	377.429	3.706	50	30		GHEAHL
CCCCCCC[C@]1(C)NC(=O)N([N-]C(=O)c2cc3ccccc3cc2[O-])C1=O	ZINC000002633417	861446302	/nfs/dbraw/zinc/44/63/02/861446302.db2.gz	CMGFKSPAZWDVOR-QFIPXVFZSA-N	-2	3	397.475	3.861	50	30		GHEAHL
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc([O-])cc1	ZINC000252462888	570961109	/nfs/dbraw/zinc/96/11/09/570961109.db2.gz	XCQYFDUPFKOLRU-UHFFFAOYSA-N	-2	3	377.429	3.706	50	30		GHEAHL
COc1cc(/C=C2\Oc3c(ccc([O-])c3C)C2=O)cc(Br)c1[O-]	ZINC000299738318	570572184	/nfs/dbraw/zinc/57/21/84/570572184.db2.gz	UTWUBCWHYKXPBR-AUWJEWJLSA-N	-2	3	377.190	3.794	50	30		GHEAHL
[O-]c1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1Br	ZINC000005450664	570440530	/nfs/dbraw/zinc/44/05/30/570440530.db2.gz	JZYAENXXOMFXTL-RQZCQDPDSA-N	-2	3	375.251	3.958	50	30		GHEAHL
CN1C(=O)/C(=C/c2cc(Cl)ccc2[O-])S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100927914	570780969	/nfs/dbraw/zinc/78/09/69/570780969.db2.gz	VOQRUGXTUITLKO-LBVWADOBSA-N	-2	3	388.832	3.978	50	30		GHEAHL