smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)CCNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(S(=O)(=O)NC(=N)N)cc1	ZINC000005616074	561697523	/nfs/dbraw/zinc/69/75/23/561697523.db2.gz	SCZUITFXVHBLTM-UHFFFAOYSA-N	0	3	505.604	2.595	1	10		KFCFHN
O=C(CCN1CCCC[C@@H]1CO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCC[C@@H]3CO)cc1C2=O	ZINC000005842060	561699290	/nfs/dbraw/zinc/69/92/90/561699290.db2.gz	BUISKGYSTRTFJV-DNQXCXABSA-N	0	3	576.694	2.813	1	10		KFCFHN
O=C(CCN1CCCC[C@@H]1CO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCC[C@H]3CO)cc1C2=O	ZINC000005842067	561699297	/nfs/dbraw/zinc/69/92/97/561699297.db2.gz	BUISKGYSTRTFJV-PSWAGMNNSA-N	0	3	576.694	2.813	1	10		KFCFHN
COc1ccc(NC(=O)OC[C@]2(O)Cc3c(O)c4c(c([O-])c3[C@@H](O[C@@H]3C[C@H]([NH3+])[C@@H](O)[C@@H](C)O3)C2)C(=O)c2ccccc2C4=O)cc1	ZINC000026399780	561788030	/nfs/dbraw/zinc/78/80/30/561788030.db2.gz	BZWPHQPUANSRPY-GECVUSDWSA-N	0	3	634.638	2.689	1	10		KFCFHN
C[C@@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc([N+](=O)[O-])cc3)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O	ZINC000026399796	561788070	/nfs/dbraw/zinc/78/80/70/561788070.db2.gz	AVEXYMSDZYWVHM-VXDACUGHSA-N	0	3	649.609	2.588	1	10		KFCFHN
C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccccc3)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O	ZINC000026466773	561789879	/nfs/dbraw/zinc/78/98/79/561789879.db2.gz	KMIXTOBZTWPDQF-XABVLZQESA-N	0	3	604.612	2.680	1	10		KFCFHN
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH2+]C2CCCCC2)[C@@H](O)[C@@H](C)O1	ZINC000026482677	561792009	/nfs/dbraw/zinc/79/20/09/561792009.db2.gz	ULCIEPVRGJFXNE-PWKFKNBXSA-N	0	3	609.672	2.993	1	10		KFCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH2+]C2CCCCC2)[C@@H](O)[C@@H](C)O1	ZINC000026482677	561792008	/nfs/dbraw/zinc/79/20/08/561792008.db2.gz	ULCIEPVRGJFXNE-PWKFKNBXSA-N	0	3	609.672	2.993	1	10		KFCFHN
N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)Nc1ccc(NC(=O)CNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c2c1C(=O)c1ccccc1C2=O	ZINC000026836527	561824514	/nfs/dbraw/zinc/82/45/14/561824514.db2.gz	OLJNUUXYMNOVFR-HNRBIFIRSA-N	0	3	724.778	2.674	1	10		KFCFHN
O=C(CCN1CCCC[C@@H]1CO)Nc1ccc(NC(=O)CCN2CCCC[C@H]2CO)c2c1C(=O)c1ccccc1C2=O	ZINC000026973111	561830528	/nfs/dbraw/zinc/83/05/28/561830528.db2.gz	SUCFZVMJRLKPNT-SZPZYZBQSA-N	0	3	576.694	2.813	1	10		KFCFHN
O=C(CCN1CCCC[C@@H]1CO)Nc1ccc(NC(=O)CCN2CCCC[C@@H]2CO)c2c1C(=O)c1ccccc1C2=O	ZINC000026973118	561830568	/nfs/dbraw/zinc/83/05/68/561830568.db2.gz	SUCFZVMJRLKPNT-FGZHOGPDSA-N	0	3	576.694	2.813	1	10		KFCFHN
[NH3+]Cc1cc(Oc2c(I)cc(C[C@@H]([NH3+])C(=O)[O-])cc2I)ccc1[O-]	ZINC000027624212	561872892	/nfs/dbraw/zinc/87/28/92/561872892.db2.gz	YKBOYJAJBFIACP-CYBMUJFWSA-N	0	3	554.122	2.807	1	10		KFCFHN
[NH3+]Cc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1[O-]	ZINC000027624219	561872889	/nfs/dbraw/zinc/87/28/89/561872889.db2.gz	YKBOYJAJBFIACP-ZDUSSCGKSA-N	0	3	554.122	2.807	1	10		KFCFHN
CN1c2cccnc2N(C)c2nc(CNCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21	ZINC000028096746	561900945	/nfs/dbraw/zinc/90/09/45/561900945.db2.gz	WPUKNWZRGFCALT-YIXXDRMTSA-N	0	3	510.650	2.692	1	10		KFCFHN
CN1c2cccnc2N(C)c2nc(CNCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21	ZINC000028096752	561900936	/nfs/dbraw/zinc/90/09/36/561900936.db2.gz	WPUKNWZRGFCALT-WNCULLNHSA-N	0	3	510.650	2.692	1	10		KFCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000028259700	561912033	/nfs/dbraw/zinc/91/20/33/561912033.db2.gz	JJXYGMBBVYMPBI-WTSZPHHJSA-N	0	3	663.701	2.583	1	10		KFCFHN
CN(CCNc1ccc2c3c(nn2CC[NH2+]CCO)-c2c([O-])ccc(O)c2C(=O)c31)C(=O)OCc1ccccc1	ZINC000028756915	561956601	/nfs/dbraw/zinc/95/66/01/561956601.db2.gz	ZQUJFXZAYYWBPQ-UHFFFAOYSA-N	0	3	545.596	2.921	1	10		KFCFHN
COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2ccc(OC)cc2O)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)(C)C)cc1	ZINC000028759677	561957638	/nfs/dbraw/zinc/95/76/38/561957638.db2.gz	SNMBGRGMHNXGBE-KCGNSSGESA-N	0	3	691.870	2.787	1	10		KFCFHN
COCCOc1ccc(N2CCN(CCn3cnc4c5nc(-c6ccccc6)nn5c(N)nc43)CC2)cc1	ZINC000028877563	561976058	/nfs/dbraw/zinc/97/60/58/561976058.db2.gz	UMITUBMNAWNEIW-UHFFFAOYSA-N	0	3	513.606	2.571	1	10		KFCFHN
COCCOc1ccc(N2CCN(CCn3cnc4c5nc(-c6cccc(F)c6)nn5c(N)nc43)CC2)cc1	ZINC000028877569	561976024	/nfs/dbraw/zinc/97/60/24/561976024.db2.gz	QYRBEBQGYZLZSJ-UHFFFAOYSA-N	0	3	531.596	2.710	1	10		KFCFHN
COCCOc1ccc(N2CCN(CCn3cnc4c5nc(-c6ccccc6F)nn5c(N)nc43)CC2)cc1	ZINC000028877575	561976081	/nfs/dbraw/zinc/97/60/81/561976081.db2.gz	WIRAZXXWUFPWFL-UHFFFAOYSA-N	0	3	531.596	2.710	1	10		KFCFHN
COCCOc1ccc(N2CCN(CCn3cnc4c5nc(-c6ccccc6C)nn5c(N)nc43)CC2)cc1	ZINC000028877588	561976050	/nfs/dbraw/zinc/97/60/50/561976050.db2.gz	BQHPBUSZQSIUPM-UHFFFAOYSA-N	0	3	527.633	2.879	1	10		KFCFHN
CN(C)c1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1	ZINC000028952403	561981986	/nfs/dbraw/zinc/98/19/86/561981986.db2.gz	MINWZMLSSYTQMV-NRFANRHFSA-N	0	3	521.584	2.691	1	10		KFCFHN
Cc1cc(N(C)C)ccc1CNC[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C	ZINC000028952414	561981927	/nfs/dbraw/zinc/98/19/27/561981927.db2.gz	RSVXEYXJYBBTOC-QFIPXVFZSA-N	0	3	535.611	2.999	1	10		KFCFHN
CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000029253902	562011451	/nfs/dbraw/zinc/01/14/51/562011451.db2.gz	OVEWOVHHHFYLCM-YFQNEKAMSA-N	0	3	615.701	2.542	1	10		KFCFHN
CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000029306773	562011647	/nfs/dbraw/zinc/01/16/47/562011647.db2.gz	WCMBGDLJQWWOOF-VXUYNRCISA-N	0	3	629.728	2.932	1	10		KFCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000029307708	562011765	/nfs/dbraw/zinc/01/17/65/562011765.db2.gz	WXRBTXBZCINPCH-MYTPJSRKSA-N	0	3	635.691	2.801	1	10		KFCFHN
CN1c2cccnc2N(C)c2nc(CNCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21	ZINC000038152848	562067367	/nfs/dbraw/zinc/06/73/67/562067367.db2.gz	WPUKNWZRGFCALT-KCWPFWIISA-N	0	3	510.650	2.692	1	10		KFCFHN
CN1c2cccnc2N(C)c2nc(CNCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21	ZINC000038152850	562067463	/nfs/dbraw/zinc/06/74/63/562067463.db2.gz	WPUKNWZRGFCALT-HOFKKMOUSA-N	0	3	510.650	2.692	1	10		KFCFHN
CCN1CCN(Cc2cc(NC(=O)c3nc4ccccc4nc3OC)cc(N3CCN(CC)CC3)c2O)CC1	ZINC000040564318	562077889	/nfs/dbraw/zinc/07/78/89/562077889.db2.gz	WPIFDMASBFESEZ-UHFFFAOYSA-N	0	3	533.677	2.876	1	10		KFCFHN
CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000043664354	562650706	/nfs/dbraw/zinc/65/07/06/562650706.db2.gz	OVEWOVHHHFYLCM-YZSOQGNMSA-N	0	3	615.701	2.542	1	10		KFCFHN
CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000043706568	562650828	/nfs/dbraw/zinc/65/08/28/562650828.db2.gz	WCMBGDLJQWWOOF-ROXWGTNHSA-N	0	3	629.728	2.932	1	10		KFCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000058482265	562698013	/nfs/dbraw/zinc/69/80/13/562698013.db2.gz	WXRBTXBZCINPCH-ZRPVXTTLSA-N	0	3	635.691	2.801	1	10		KFCFHN
CCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1	ZINC000064513639	562706411	/nfs/dbraw/zinc/70/64/11/562706411.db2.gz	JKMYPJAZMANXBX-UHFFFAOYSA-N	0	3	516.528	2.859	1	10		KFCFHN
Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2	ZINC000064526796	562706669	/nfs/dbraw/zinc/70/66/69/562706669.db2.gz	UYAHRXNGFXMMIC-UHFFFAOYSA-N	0	3	516.528	2.859	1	10		KFCFHN
COc1ccc(N2CCN(CCCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1	ZINC000066167148	562714280	/nfs/dbraw/zinc/71/42/80/562714280.db2.gz	CCIYCBXQMCURTA-UHFFFAOYSA-N	0	3	502.619	2.685	1	10		KFCFHN
CC(=O)Oc1cc(CO)c2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CC[NH2+]CC3)c([O-])c1C2=O	ZINC000085593341	565149508	/nfs/dbraw/zinc/14/95/08/565149508.db2.gz	GZJFUKPLPHQOAQ-QVNTXHCKSA-N	0	3	685.726	2.745	1	10	biogenic,in-vitro	KFCFHN
CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CC[NH2+]CC3)c([O-])c1C2=O	ZINC000085593416	565149532	/nfs/dbraw/zinc/14/95/32/565149532.db2.gz	GSAVZHYJTIXOFG-VHZTVYBSSA-N	0	3	629.662	2.937	1	10	biogenic,in-vitro	KFCFHN
CCS(=O)(=O)N1CCN(c2ccc(C34CCN(CC3)Cc3cc(N5CCN(S(=O)(=O)CC)CC5)ccc34)cc2)CC1	ZINC000114349297	562828111	/nfs/dbraw/zinc/82/81/11/562828111.db2.gz	PKEMWWJRFYCMFJ-UHFFFAOYSA-N	0	3	601.839	2.526	1	10		KFCFHN
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN([O-])C=O)C(=O)N1CCC([NH2+]Cc2ccc(O)c(O)c2)CC1	ZINC000141112144	562833488	/nfs/dbraw/zinc/83/34/88/562833488.db2.gz	NGPKLJBRHADQRA-PXDATVDWSA-N	0	3	532.682	2.753	1	10		KFCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CCc1ccccc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000169339654	562860454	/nfs/dbraw/zinc/86/04/54/562860454.db2.gz	HFRYRZWXORGSEU-LKFFLYECSA-N	0	3	617.651	2.642	1	10		KFCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1csc(=S)s1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000653861159	562915966	/nfs/dbraw/zinc/91/59/66/562915966.db2.gz	PRJBRSQAEBNSLM-SSBZINHOSA-N	0	3	703.769	2.718	1	10		KFCFHN