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=Nn2c(=S)[n-]nc2-c2ccccc2)cc(Br)c1[O-]	ZINC000001473750	557269751	/nfs/dbraw/zinc/26/97/51/557269751.db2.gz	OQIQXIQSCZVSOJ-GIJQJNRQSA-N	-2	3	405.277	3.967	50	30		HHEAHL
CC(=O)C1=C([O-])C(=O)N(c2cccc(C(=O)[O-])c2)[C@@H]1c1ccc(Br)cc1	ZINC000009019391	557819900	/nfs/dbraw/zinc/81/99/00/557819900.db2.gz	YLJGGZACQOWDEL-MRXNPFEDSA-N	-2	3	416.227	3.636	50	30		HHEAHL
CC([O-])=C1C(=O)C(=O)N(c2cccc(C(=O)[O-])c2)[C@@H]1c1ccc(Br)cc1	ZINC000009019391	557819902	/nfs/dbraw/zinc/81/99/02/557819902.db2.gz	YLJGGZACQOWDEL-MRXNPFEDSA-N	-2	3	416.227	3.636	50	30		HHEAHL
CCOc1cc(/C=C\C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc(Cl)c1[O-]	ZINC000096792860	558990725	/nfs/dbraw/zinc/99/07/25/558990725.db2.gz	DXKGMKXACANCHW-XQRVVYSFSA-N	-2	3	406.818	3.812	50	30		HHEAHL
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Cl)c1[O-]	ZINC000100215629	559178742	/nfs/dbraw/zinc/17/87/42/559178742.db2.gz	XKYBEHUDGSDSNA-AGYYIJPOSA-N	-2	3	418.858	3.986	50	30		HHEAHL
O=c1[n-][nH]c2c1[C@H](c1cc([N+](=O)[O-])ccc1[O-])C1=C(C[C@@H](c3cccs3)CC1=O)N2	ZINC000018196308	560782427	/nfs/dbraw/zinc/78/24/27/560782427.db2.gz	UWVVIVXQLCQOEY-JDNHERCYSA-N	-2	3	424.438	3.749	50	30		HHEAHL
O=c1[n-][nH]c2c1[C@@H](c1cc([N+](=O)[O-])ccc1[O-])C1=C(C[C@@H](c3cccs3)CC1=O)N2	ZINC000018196309	560782510	/nfs/dbraw/zinc/78/25/10/560782510.db2.gz	UWVVIVXQLCQOEY-ABKXIKBNSA-N	-2	3	424.438	3.749	50	30		HHEAHL
O=C([O-])c1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	ZINC000102047740	560806049	/nfs/dbraw/zinc/80/60/49/560806049.db2.gz	IZEYELHDJDKOGN-LRDDRELGSA-N	-2	3	407.451	3.833	50	30		HHEAHL
Cc1cc([O-])c(CN2CCCC[C@H]2C(=O)[O-])c2c1C(=O)/C(=C/c1ccc(F)cc1)O2	ZINC000057312348	568826647	/nfs/dbraw/zinc/82/66/47/568826647.db2.gz	OHYZKXLFYNKJRD-BEWREHSGSA-N	-2	3	411.429	3.895	50	30		HHEAHL
CC(=O)C1=C([O-])C(=O)N(c2cccc(C(=O)[O-])c2)[C@H]1c1ccc(Br)cc1	ZINC000009019392	557819805	/nfs/dbraw/zinc/81/98/05/557819805.db2.gz	YLJGGZACQOWDEL-INIZCTEOSA-N	-2	3	416.227	3.636	50	30		HHEAHL
CC([O-])=C1C(=O)C(=O)N(c2cccc(C(=O)[O-])c2)[C@H]1c1ccc(Br)cc1	ZINC000009019392	557819806	/nfs/dbraw/zinc/81/98/06/557819806.db2.gz	YLJGGZACQOWDEL-INIZCTEOSA-N	-2	3	416.227	3.636	50	30		HHEAHL
O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)c1	ZINC000012374606	558391442	/nfs/dbraw/zinc/39/14/42/558391442.db2.gz	AEGRAAHWGWKYTM-CIAFOILYSA-N	-2	3	415.402	3.991	50	30		HHEAHL
CCOc1cc(/C=C/C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc(Cl)c1[O-]	ZINC000012974272	558490388	/nfs/dbraw/zinc/49/03/88/558490388.db2.gz	DXKGMKXACANCHW-GQCTYLIASA-N	-2	3	406.818	3.812	50	30		HHEAHL
Cc1cc([O-])c(CN2CCCC[C@@H]2C(=O)[O-])c2c1C(=O)/C(=C/c1ccc(F)cc1)O2	ZINC000057312345	568826672	/nfs/dbraw/zinc/82/66/72/568826672.db2.gz	OHYZKXLFYNKJRD-HPKGMJOESA-N	-2	3	411.429	3.895	50	30		HHEAHL
CCOc1ccc(S(=O)(=O)[N-]c2cccc(C#Cc3cccc(C(=O)[O-])c3)c2)cc1	ZINC000012560657	568858309	/nfs/dbraw/zinc/85/83/09/568858309.db2.gz	PQWHHVDPBKYABE-UHFFFAOYSA-N	-2	3	421.474	3.984	50	30		HHEAHL
Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1N=Cc1cc(Br)ccc1[O-]	ZINC000101057389	560767968	/nfs/dbraw/zinc/76/79/68/560767968.db2.gz	REOMSWAEVOYBOC-KAUTYAIWSA-N	-2	3	412.247	3.627	50	30		HHEAHL
O=C([O-])c1ccccc1[C@@H]1c2c(=O)[nH][n-]c2NC2=C1C(=O)C[C@@H](c1cccs1)C2	ZINC000102048140	560806043	/nfs/dbraw/zinc/80/60/43/560806043.db2.gz	OPNUWWFFIQLRIV-QFYYESIMSA-N	-2	3	407.451	3.833	50	30		HHEAHL
O=c1[n-][nH]c2c1[C@H](c1cc([N+](=O)[O-])ccc1[O-])C1=C(C[C@H](c3cccs3)CC1=O)N2	ZINC000018196311	560782504	/nfs/dbraw/zinc/78/25/04/560782504.db2.gz	UWVVIVXQLCQOEY-XXFAHNHDSA-N	-2	3	424.438	3.749	50	30		HHEAHL
O=c1c(N=Nc2ccc([O-])cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000101399490	560794168	/nfs/dbraw/zinc/79/41/68/560794168.db2.gz	VXEXWIIFKNCUSL-BSYVCWPDSA-N	-2	3	401.382	3.519	50	30		HHEAHL
COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2[O-])cc1	ZINC000005578660	557663033	/nfs/dbraw/zinc/66/30/33/557663033.db2.gz	JVKLYNSQJNELIP-GIJQJNRQSA-N	-2	3	405.277	3.967	50	30		HHEAHL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Oc2ncccc2C#N)cc1C	ZINC000032913167	526237122	/nfs/dbraw/zinc/23/71/22/526237122.db2.gz	RQEBGPDNWKYJQK-UHFFFAOYSA-N	-2	3	423.450	3.861	50	30		HHEAHL
O=c1c(N=Nc2ccc([O-])cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000252462751	569286990	/nfs/dbraw/zinc/28/69/90/569286990.db2.gz	VXEXWIIFKNCUSL-UHFFFAOYSA-N	-2	3	401.382	3.519	50	30		HHEAHL
Cc1[n-][nH]c(=O)c1C(c1cc(C)n(-c2oc(C)c(C)c2C#N)c1C)c1c(C)[n-][nH]c1=O	ZINC000004453276	558592509	/nfs/dbraw/zinc/59/25/09/558592509.db2.gz	CEOVLMUDMOASEY-UHFFFAOYSA-N	-2	3	420.473	3.830	50	30		HHEAHL
O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000018195872	560782432	/nfs/dbraw/zinc/78/24/32/560782432.db2.gz	NYLOEDBKKRSNNV-GOSISDBHSA-N	-2	3	418.409	3.756	50	30		HHEAHL
CC(C)c1ccc(C=CC(=O)c2c(=O)[n-]c(=O)n(-c3ccc(Cl)cc3)c2[O-])cc1	ZINC000009334809	571248867	/nfs/dbraw/zinc/24/88/67/571248867.db2.gz	RLQOFWHTRMFZIR-LFYBBSHMSA-N	-2	3	410.857	3.904	50	30		HHEAHL
O=c1c(N=Nc2cccc([O-])c2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000100506203	559135886	/nfs/dbraw/zinc/13/58/86/559135886.db2.gz	DOYXOPKIPGVVER-ATJXCDBQSA-N	-2	3	401.382	3.519	50	30		HHEAHL
CCOC(=O)[N-]C([N-]c1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F	ZINC000002937630	960474584	/nfs/dbraw/zinc/47/45/84/960474584.db2.gz	NGFNOAIXKVZCRV-UHFFFAOYSA-N	-2	3	406.230	3.536	50	30		HHEAHL
COc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2[O-])c1	ZINC000002225277	557328485	/nfs/dbraw/zinc/32/84/85/557328485.db2.gz	KPCJRSAJBSLZQY-GIJQJNRQSA-N	-2	3	405.277	3.967	50	30		HHEAHL
O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000018195873	560782515	/nfs/dbraw/zinc/78/25/15/560782515.db2.gz	NYLOEDBKKRSNNV-SFHVURJKSA-N	-2	3	418.409	3.756	50	30		HHEAHL
O=c1c(N=Nc2ccc([O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000018105415	560775815	/nfs/dbraw/zinc/77/58/15/560775815.db2.gz	IZOMUFOHTMFGDL-BSYVCWPDSA-N	-2	3	401.382	3.519	50	30		HHEAHL
COc1ccccc1-c1n[n-]c(=S)n1N=Cc1cc(Br)ccc1[O-]	ZINC000002219623	569282639	/nfs/dbraw/zinc/28/26/39/569282639.db2.gz	OSTINOXACDEQRB-GIJQJNRQSA-N	-2	3	405.277	3.967	50	30		HHEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(C(=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1	ZINC000020130861	558337348	/nfs/dbraw/zinc/33/73/48/558337348.db2.gz	PZNNKVAGBPNSPZ-MRXNPFEDSA-N	-2	3	416.227	3.636	50	30		HHEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1	ZINC000020130861	558337350	/nfs/dbraw/zinc/33/73/50/558337350.db2.gz	PZNNKVAGBPNSPZ-MRXNPFEDSA-N	-2	3	416.227	3.636	50	30		HHEAHL
O=c1c(N=Nc2cccc([O-])c2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000013899392	558600999	/nfs/dbraw/zinc/60/09/99/558600999.db2.gz	DOYXOPKIPGVVER-BSYVCWPDSA-N	-2	3	401.382	3.519	50	30		HHEAHL
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc(Cl)c1[O-]	ZINC000006490534	569059861	/nfs/dbraw/zinc/05/98/61/569059861.db2.gz	JNZPQIJXUPXYNY-ZSOIEALJSA-N	-2	3	404.831	3.644	50	30		HHEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(C(=O)[O-])cc2)[C@H]1c1ccc(Br)cc1	ZINC000020130864	558337359	/nfs/dbraw/zinc/33/73/59/558337359.db2.gz	PZNNKVAGBPNSPZ-INIZCTEOSA-N	-2	3	416.227	3.636	50	30		HHEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@H]1c1ccc(Br)cc1	ZINC000020130864	558337361	/nfs/dbraw/zinc/33/73/61/558337361.db2.gz	PZNNKVAGBPNSPZ-INIZCTEOSA-N	-2	3	416.227	3.636	50	30		HHEAHL
C=CCOc1ccc(Br)cc1C(c1c(C)[n-][nH]c1=O)c1c(C)[n-][nH]c1=O	ZINC000006300067	568967343	/nfs/dbraw/zinc/96/73/43/568967343.db2.gz	WXRVSVHMLJABRF-UHFFFAOYSA-N	-2	3	419.279	3.668	50	30		HHEAHL
COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Cl)c1[O-]	ZINC000002230838	569319719	/nfs/dbraw/zinc/31/97/19/569319719.db2.gz	SGPBBDUPVGAAGI-KICHGUGOSA-N	-2	3	418.858	3.986	50	30		HHEAHL
O=c1c(N=Nc2ccc([O-])cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000100005969	559128520	/nfs/dbraw/zinc/12/85/20/559128520.db2.gz	VXEXWIIFKNCUSL-ATJXCDBQSA-N	-2	3	401.382	3.519	50	30		HHEAHL
O=c1[n-][nH]c2c1[C@@H](c1cc([N+](=O)[O-])ccc1[O-])C1=C(C[C@H](c3cccs3)CC1=O)N2	ZINC000018196312	560782594	/nfs/dbraw/zinc/78/25/94/560782594.db2.gz	UWVVIVXQLCQOEY-FVMDXXJSSA-N	-2	3	424.438	3.749	50	30		HHEAHL
O=c1c(N=Nc2ccc([O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000100506210	559135926	/nfs/dbraw/zinc/13/59/26/559135926.db2.gz	IZOMUFOHTMFGDL-ATJXCDBQSA-N	-2	3	401.382	3.519	50	30		HHEAHL