smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1cnc(S(=O)(=O)[N-][C@H]2CCN(C(=O)c3ccco3)[C@H](C(=O)N[C@@H](Cc3cccs3)C(N)=O)C2)c1	ZINC000004151568	291677910	/nfs/dbraw/zinc/67/79/10/291677910.db2.gz	WLWPHTKWISHGEU-XIRDDKMYSA-N	-1	3	534.620	0.239	40	0	biogenic,in-vitro	KCABHM
Cc1cc(C(=O)N2CC[C@H]([N-]S(=O)(=O)c3cn(C)cn3)C[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)n(C)n1	ZINC000004151579	552443206	/nfs/dbraw/zinc/44/32/06/552443206.db2.gz	GWAFNJWACGIKKT-BWAGFHJFSA-N	-1	3	595.686	0.108	40	0	biogenic,in-vitro	KCABHM
Cc1nc(C(=O)N2CC[C@H]([N-]S(=O)(=O)c3cn(C)cn3)C[C@H]2C(=O)N[C@H](CC(C)C)C(N)=O)cs1	ZINC000004151583	552443130	/nfs/dbraw/zinc/44/31/30/552443130.db2.gz	RUFHCZSUXCWYSC-UXLLHSPISA-N	-1	3	525.657	0.153	40	0	biogenic,in-vitro	KCABHM
Cn1cnc(S(=O)(=O)[N-][C@H]2CCN(C(=O)c3ccco3)[C@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)C2)c1	ZINC000004151588	291677895	/nfs/dbraw/zinc/67/78/95/291677895.db2.gz	WQANYLOVKAXTSD-OTWHNJEPSA-N	-1	3	528.591	0.178	40	0	biogenic,in-vitro	KCABHM
Cc1nc(C(=O)N2CC[C@H]([N-]S(=O)(=O)c3cn(C)cn3)C[C@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)cs1	ZINC000004151592	552443421	/nfs/dbraw/zinc/44/34/21/552443421.db2.gz	OETIPIJALOPITK-NSHGMRRFSA-N	-1	3	559.674	0.350	40	0	biogenic,in-vitro	KCABHM
Cc1cc(C(=O)N2CC[C@H]([N-]S(=O)(=O)c3cccs3)C[C@H]2C(=O)N[C@H](CC(C)C)C(N)=O)n(C)n1	ZINC000004221712	291676715	/nfs/dbraw/zinc/67/67/15/291676715.db2.gz	RIJBIACQOIJBHB-BBWFWOEESA-N	-1	3	524.669	0.758	40	0	biogenic,in-vitro	KCABHM
Cc1cc(C(=O)N2CC[C@H]([N-]S(=O)(=O)c3cccs3)C[C@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)n(C)n1	ZINC000004221740	552450504	/nfs/dbraw/zinc/45/05/04/552450504.db2.gz	CEGAAEVTHWPQQC-ZCNNSNEGSA-N	-1	3	558.686	0.955	40	0	biogenic,in-vitro	KCABHM
NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1=C[C@@H]([N-]S(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)C1	ZINC000004221794	291677923	/nfs/dbraw/zinc/67/79/23/291677923.db2.gz	YWFRBSPFOWIATD-SOAMZJECSA-N	-1	3	504.590	0.141	40	0	biogenic,in-vitro	KCABHM
O=S(=O)([N-][C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1)c1cccs1	ZINC000004259875	291683130	/nfs/dbraw/zinc/68/31/30/291683130.db2.gz	WUUYQRRDZQHTQN-CWLKWCNXSA-N	-1	3	502.538	0.793	40	0	biogenic,in-vitro	KCABHM
CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005884204	552511090	/nfs/dbraw/zinc/51/10/90/552511090.db2.gz	DAQKGOFNCUFNOD-VRRLNDPFSA-N	-1	3	551.480	0.295	40	0		KCABHM
CC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005884211	552511028	/nfs/dbraw/zinc/51/10/28/552511028.db2.gz	DAQKGOFNCUFNOD-YIUJWAEMSA-N	-1	3	551.480	0.295	40	0		KCABHM
CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005884217	552511071	/nfs/dbraw/zinc/51/10/71/552511071.db2.gz	DAQKGOFNCUFNOD-AIYVTKCESA-N	-1	3	551.480	0.295	40	0		KCABHM
CC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005884223	552511085	/nfs/dbraw/zinc/51/10/85/552511085.db2.gz	DAQKGOFNCUFNOD-UDGWLPKNSA-N	-1	3	551.480	0.295	40	0		KCABHM
CN1CCN(C(=O)C(Sc2nc3n[n-]cc3c(=O)n2-c2ccccc2)C(=O)N2CCN(C)CC2)CC1	ZINC000016189050	553556088	/nfs/dbraw/zinc/55/60/88/553556088.db2.gz	JQTGYMMAIQFWHE-UHFFFAOYSA-N	-1	3	510.624	0.118	40	0		KCABHM
CN1CCN(C(=O)C(Sc2nc3[n-]ncc3c(=O)n2-c2ccccc2)C(=O)N2CCN(C)CC2)CC1	ZINC000016189050	553556087	/nfs/dbraw/zinc/55/60/87/553556087.db2.gz	JQTGYMMAIQFWHE-UHFFFAOYSA-N	-1	3	510.624	0.118	40	0		KCABHM
CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(CCO)CC3)ccc1OCC)[n-]c2=O	ZINC000021981375	553722697	/nfs/dbraw/zinc/72/26/97/553722697.db2.gz	NEYKRKVLEWKOBI-UHFFFAOYSA-N	-1	3	504.613	0.973	40	0	in-vitro	KCABHM
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	ZINC000022228025	553727645	/nfs/dbraw/zinc/72/76/45/553727645.db2.gz	WMWWAHATGRUSQT-UHFFFAOYSA-N	-1	3	503.624	0.600	40	0		KCABHM
COc1cc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)cc(OC)c1OC	ZINC000022610455	553748513	/nfs/dbraw/zinc/74/85/13/553748513.db2.gz	CWDGYRJMYNEYSH-CYBMUJFWSA-N	-1	3	500.512	0.562	40	0		KCABHM
COc1cc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)cc(OC)c1OC	ZINC000022610457	553748549	/nfs/dbraw/zinc/74/85/49/553748549.db2.gz	CWDGYRJMYNEYSH-ZDUSSCGKSA-N	-1	3	500.512	0.562	40	0		KCABHM
COc1cc(OC)c(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC)c(=O)c-3c2[O-])cc1O	ZINC000031161521	571360735	/nfs/dbraw/zinc/36/07/35/571360735.db2.gz	CVEQISBYHSILGF-SMODIJBHSA-N	-1	3	522.459	0.076	40	0	biogenic,in-vitro	KCABHM
COc1cc(OC)c(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC)c(=O)c-3c2[O-])cc1O	ZINC000031161525	571360740	/nfs/dbraw/zinc/36/07/40/571360740.db2.gz	CVEQISBYHSILGF-KENIJKCASA-N	-1	3	522.459	0.076	40	0	biogenic,in-vitro	KCABHM
COc1ccc(C[C@@H](C)[NH2+]C[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c2ccc([O-])c(NC=O)c2)cc1	ZINC000077292792	553659712	/nfs/dbraw/zinc/65/97/12/553659712.db2.gz	MHMCXDXGIWXFBN-KUNFAGBLSA-N	-1	3	520.535	0.140	40	0	in-vitro	KCABHM
CC(=O)O[C@H](C)[C@@H]1[C@@]23O[C@]2(C(=O)C[C@]1(C)O)[C@H](O)c1c([O-])c(-c2ccc4c(c2O)[C@@H](O)[C@@]25O[C@]2(C4=O)[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC5=O)ccc1C3=O	ZINC000085551122	1066240032	/nfs/dbraw/zinc/24/00/32/1066240032.db2.gz	FCANTWZHYAQEKU-NPEBDZLFSA-N	-1	3	750.706	0.823	40	0	biogenic,in-vitro	KCABHM
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc([O-])cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000137124382	290715375	/nfs/dbraw/zinc/71/53/75/290715375.db2.gz	HMSMTLNPCAHHGP-HRCYFWENSA-N	-1	3	600.573	0.213	40	0	biogenic,in-vitro	KCABHM
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc([O-])cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000145917818	290715371	/nfs/dbraw/zinc/71/53/71/290715371.db2.gz	VIWQCBZFJFSCLC-HRCYFWENSA-N	-1	3	600.573	0.213	40	0	biogenic,in-vitro	KCABHM
C[C@@H](NC(=O)[C@@H](N)Cc1cc(I)c([O-])c(I)c1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO	ZINC000150340160	571457711	/nfs/dbraw/zinc/45/77/11/571457711.db2.gz	HVAFERGAOGMJBF-NQERJWCQSA-N	-1	3	765.387	0.270	40	0		KCABHM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1cc(I)c([O-])c(I)c1)C(N)=O	ZINC000150350681	571461972	/nfs/dbraw/zinc/46/19/72/571461972.db2.gz	HDQZVBXNIJOSOJ-VUVCYMEASA-N	-1	3	838.507	0.543	40	0		KCABHM
Cc1ncnc2c1ncn2[C@H]1O[C@@H](COC(=O)CCCCCCCCC(=O)OC[C@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	ZINC000150435381	571495277	/nfs/dbraw/zinc/49/52/77/571495277.db2.gz	LNKKUOHRVWPVER-GNQRBTGDSA-N	-1	3	700.706	0.299	40	0		KCABHM
Cc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(=O)CCCCCCCCC(=O)OC[C@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	ZINC000150435384	571495559	/nfs/dbraw/zinc/49/55/59/571495559.db2.gz	LNKKUOHRVWPVER-SUAYCHPXSA-N	-1	3	700.706	0.299	40	0		KCABHM
Cc1ncnc2c1ncn2[C@H]1O[C@@H](COC(=O)CCCCCCCCC(=O)OC[C@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	ZINC000150435389	571495447	/nfs/dbraw/zinc/49/54/47/571495447.db2.gz	LNKKUOHRVWPVER-DZOAOSRBSA-N	-1	3	700.706	0.299	40	0		KCABHM
Cc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(=O)CCCCCCCCC(=O)OC[C@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	ZINC000150435394	571495549	/nfs/dbraw/zinc/49/55/49/571495549.db2.gz	LNKKUOHRVWPVER-JXGKWUMJSA-N	-1	3	700.706	0.299	40	0		KCABHM
Cn1c2ccc(CCC(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cc(F)c(=O)[n-]c3=O)CO4)cc2n(C)c1=O	ZINC000257230068	572309225	/nfs/dbraw/zinc/30/92/25/572309225.db2.gz	GAQRMZFOBFGHLA-CJFMBICVSA-N	-1	3	529.569	0.985	40	0		KCABHM
O=C(c1ccc(OCCN2CCCC2=O)cc1)N1C[C@H](O)[C@@H](n2cc(Br)c(=O)[n-]c2=O)C1	ZINC000257266373	572312533	/nfs/dbraw/zinc/31/25/33/572312533.db2.gz	MCSBOPATCAVEMQ-IRXDYDNUSA-N	-1	3	507.341	0.771	40	0		KCABHM
CC(C)(C)OC(=O)NCCCOc1cccc(C(=O)N[C@@H]2C[C@H](n3cc(F)c(=O)[n-]c3=O)[C@@H](O)[C@H]2O)c1	ZINC000257290513	572314886	/nfs/dbraw/zinc/31/48/86/572314886.db2.gz	QDGHWHYRUXKGRG-YDZRNGNQSA-N	-1	3	522.530	0.847	40	0		KCABHM
C[C@@]1(O)CC2(CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)OC[C@H]1n1cc(F)c(=O)[n-]c1=O	ZINC000257310537	572316913	/nfs/dbraw/zinc/31/69/13/572316913.db2.gz	UFMGTJLBZSODLW-UZUQRXQVSA-N	-1	3	535.573	0.806	40	0		KCABHM
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000299803384	572138155	/nfs/dbraw/zinc/13/81/55/572138155.db2.gz	MXOJIRCLJBFUPT-FRSCJGFNSA-N	-1	3	658.801	0.009	40	0		KCABHM
CN[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@@H](OC)[C@H]1CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000585293014	1066205956	/nfs/dbraw/zinc/20/59/56/1066205956.db2.gz	BRZQVCFMYCWSIQ-OEYYQIPYSA-N	-1	3	591.706	0.261	40	0		KCABHM
C[C@H](N)C(=O)N([C@@H](C)C(N)=O)[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@H]21	ZINC001570001696	1066291254	/nfs/dbraw/zinc/29/12/54/1066291254.db2.gz	KNNDQRQLCVFKOS-VUJLHGSVSA-N	-1	3	558.517	0.985	40	0		KCABHM