smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(CCn2c3ccccc3c3c2CC[N@+](C)(CC(=O)c2ccc(Br)cc2)C3)c[nH+]1	ZINC000252441205	572260909	/nfs/dbraw/zinc/26/09/09/572260909.db2.gz	KHCHFGOIHAGRSC-YTTGMZPUSA-N	2	2	503.464	5.736	50	30		KKEALP
Cc1ccc(CCn2c3ccccc3c3c2CC[N@@+](C)(CC(=O)c2ccc(Br)cc2)C3)c[nH+]1	ZINC000252441204	572260912	/nfs/dbraw/zinc/26/09/12/572260912.db2.gz	KHCHFGOIHAGRSC-JGCGQSQUSA-N	2	2	503.464	5.736	50	30		KKEALP
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=C[NH+]=C1NCCS1)C(=O)C(O)=C3C(C)C)C(=CNC1=[NH+]CCS1)C(=O)C(O)=C2C(C)C	ZINC000150473917	571510378	/nfs/dbraw/zinc/51/03/78/571510378.db2.gz	VWHSZZDXGHTBFJ-JZTLMNBPSA-N	2	2	686.856	6.464	50	30	biogenic	KKEALP
C[NH+](C)CCOc1ccccc1/C=N\N1CC[NH+]([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1	ZINC000008386062	552991553	/nfs/dbraw/zinc/99/15/53/552991553.db2.gz	OKSZYIOFSXRHJB-YWHIUUFKSA-N	2	2	521.130	5.681	50	30		KKEALP
CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C[NH+]3CCOCC3)c2O)c(O)c(C[NH+]2CCOCC2)c1	ZINC000102320260	554911804	/nfs/dbraw/zinc/91/18/04/554911804.db2.gz	ZSDPYCVORQDIHQ-DSANSEMASA-N	2	2	632.890	6.206	50	30		KKEALP
O=C1/C(=N\c2ccc(/N=C3/c4ccccc4N(CN4CC[NH+](Cc5ccccc5)CC4)C3=O)cc2)c2ccccc2N1CN1CC[NH+](Cc2ccccc2)CC1	ZINC000226761491	572140469	/nfs/dbraw/zinc/14/04/69/572140469.db2.gz	PSWRQKDUKFVDAN-CMNCGKLHSA-N	2	2	742.928	6.172	50	30		KKEALP
C[NH+](C)CCOc1cccc(C=NN2CC[NH+]([C@@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)c1	ZINC000252615399	572268553	/nfs/dbraw/zinc/26/85/53/572268553.db2.gz	JRWQSZYMLRVPHY-HHHXNRCGSA-N	2	2	521.130	5.681	50	30		KKEALP
Cc1ccc([N+](=O)[O-])cc1/[NH+]=C(\c1ccccc1)N1CCN(/C(=[NH+]/c2cc([N+](=O)[O-])ccc2C)c2ccccc2)CC1	ZINC000029491515	553845199	/nfs/dbraw/zinc/84/51/99/553845199.db2.gz	KHJBQDAHVGQNPQ-FMWAKIAMSA-N	2	2	562.630	6.594	50	30		KKEALP
C[NH+]1CCN(c2cc(N3CC[NH+](C)CC3)c([N+](=O)[O-])cc2[C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)CC1	ZINC000029747835	553848911	/nfs/dbraw/zinc/84/89/11/553848911.db2.gz	FQUKFMFDNFEEMA-UMSFTDKQSA-N	2	2	594.760	5.561	50	30		KKEALP
C[NH+](C)CCOc1cccc(/C=N\N2CC[NH+]([C@@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)c1	ZINC000008386059	552991580	/nfs/dbraw/zinc/99/15/80/552991580.db2.gz	JRWQSZYMLRVPHY-KAMITORLSA-N	2	2	521.130	5.681	50	30		KKEALP
CC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc(C[NH+]3CCOCC3)c2O)c(O)c(C[NH+]2CCOCC2)c1	ZINC000060290845	554504976	/nfs/dbraw/zinc/50/49/76/554504976.db2.gz	ZSDPYCVORQDIHQ-JNQSWXLUSA-N	2	2	632.890	6.206	50	30		KKEALP
C[NH+](C)CCOc1ccccc1C=NN1CC[NH+]([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1	ZINC000252623128	572269847	/nfs/dbraw/zinc/26/98/47/572269847.db2.gz	OKSZYIOFSXRHJB-AREMUKBSSA-N	2	2	521.130	5.681	50	30		KKEALP
C[NH+](C)CCOc1ccccc1/C=N\N1CC[NH+]([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1	ZINC000008386064	552991590	/nfs/dbraw/zinc/99/15/90/552991590.db2.gz	OKSZYIOFSXRHJB-WBUIZVSVSA-N	2	2	521.130	5.681	50	30		KKEALP
CCOc1cc(/C=N/N2CC[NH+]([C@@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)ccc1OCC[NH+](C)C	ZINC000097944323	553769123	/nfs/dbraw/zinc/76/91/23/553769123.db2.gz	AMRCWBAVGJPADL-IMDKMEDLSA-N	2	2	565.183	6.079	50	30		KKEALP
N#Cc1cc(Cc2ccc(NC(=O)CSC(=S)N3CC[NH+](Cc4ccccc4)CC3)c(C#N)c2)ccc1NC(=O)CSC(=S)N1CC[NH+](Cc2ccccc2)CC1	ZINC000150427663	571491695	/nfs/dbraw/zinc/49/16/95/571491695.db2.gz	QRZFZVOMZYMXAT-UHFFFAOYSA-N	2	2	833.147	6.570	50	30		KKEALP
Cc1cc(CSC(=[NH2+])Nc2ccccc2Cl)c(C)cc1CSC(=[NH2+])Nc1ccccc1Cl	ZINC000008648196	553106792	/nfs/dbraw/zinc/10/67/92/553106792.db2.gz	SXTJIEDNNTWXMP-UHFFFAOYSA-N	2	2	503.524	7.369	50	30		KKEALP
CCCCC[NH+](CC#Cc1ccc(C#CC[N@@H+](CCCCC)Cc2ccccc2Cl)cc1)Cc1ccccc1Cl	ZINC000102613375	554982866	/nfs/dbraw/zinc/98/28/66/554982866.db2.gz	DVIMWMBRVGJLFF-UHFFFAOYSA-N	2	2	573.652	9.081	50	30		KKEALP
CCCCC[NH+](CC#Cc1ccc(C#CC[N@H+](CCCCC)Cc2ccccc2Cl)cc1)Cc1ccccc1Cl	ZINC000102613375	554982867	/nfs/dbraw/zinc/98/28/67/554982867.db2.gz	DVIMWMBRVGJLFF-UHFFFAOYSA-N	2	2	573.652	9.081	50	30		KKEALP
CCOc1cc(C=NN2CC[NH+]([C@@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)ccc1OCC[NH+](C)C	ZINC000252589685	572266454	/nfs/dbraw/zinc/26/64/54/572266454.db2.gz	AMRCWBAVGJPADL-HHHXNRCGSA-N	2	2	565.183	6.079	50	30		KKEALP
C(=[NH+]/CCOCCOCC/[NH+]=C/c1c2ccccc2cc2ccccc21)\c1c2ccccc2cc2ccccc21	ZINC000011612334	553339199	/nfs/dbraw/zinc/33/91/99/553339199.db2.gz	BBVAKLKKUIUVLI-USKKBRKXSA-N	2	2	524.664	7.871	50	30		KKEALP
C[NH+](C)CCOc1cccc(/C=N\N2CC[NH+]([C@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)c1	ZINC000008386060	552991564	/nfs/dbraw/zinc/99/15/64/552991564.db2.gz	JRWQSZYMLRVPHY-IPTVOOGLSA-N	2	2	521.130	5.681	50	30		KKEALP
C(#Cc1ccccc1)C[NH+](CC#Cc1ccccc1)CCCCCC[NH+](CC#Cc1ccccc1)CC#Cc1ccccc1	ZINC000101138871	554652280	/nfs/dbraw/zinc/65/22/80/554652280.db2.gz	XUUUNKCLPOXINK-UHFFFAOYSA-N	2	2	572.796	7.358	50	30		KKEALP
Cc1cc(C)c(N/C(=[NH+]/c2c(C)cc(C)cc2C)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C)c1	ZINC000102943441	555170804	/nfs/dbraw/zinc/17/08/04/555170804.db2.gz	UFDGXITXWOXZDM-UHFFFAOYSA-N	2	2	530.760	8.044	50	30		KKEALP
N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(C[NH2+]CCC2CC[NH2+]CC2)c1	ZINC001501054814	1072922473	/nfs/dbraw/zinc/92/24/73/1072922473.db2.gz	WSPHMGORSRQULF-UHFFFAOYSA-N	2	2	719.815	7.230	50	30		KKEALP
C[NH+]1CCN(c2cc(N3CC[NH+](C)CC3)c([N+](=O)[O-])cc2[C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)CC1	ZINC000029747836	553849193	/nfs/dbraw/zinc/84/91/93/553849193.db2.gz	FQUKFMFDNFEEMA-UUWRZZSWSA-N	2	2	594.760	5.561	50	30		KKEALP
O=C1/C(=N\c2ccc(/N=C3/c4ccccc4N(C[NH+]4CCC(Cc5ccccc5)CC4)C3=O)cc2)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1	ZINC000162756765	571532580	/nfs/dbraw/zinc/53/25/80/571532580.db2.gz	HUSFJQYBXFNJLZ-FXVBOROLSA-N	2	2	740.952	8.446	50	30		KKEALP
CCOc1cc(C=NN2CC[NH+]([C@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)ccc1OCC[NH+](C)C	ZINC000252589686	572266497	/nfs/dbraw/zinc/26/64/97/572266497.db2.gz	AMRCWBAVGJPADL-MHZLTWQESA-N	2	2	565.183	6.079	50	30		KKEALP
CC(C)(C)c1cc(/C=[NH+]/CCCC/[NH+]=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O	ZINC000002963959	1069844708	/nfs/dbraw/zinc/84/47/08/1069844708.db2.gz	IVLDPJBLEKYJEH-JTOYJDTJSA-N	2	2	520.802	8.606	50	30		KKEALP
CCOc1cc(/C=N/N2CC[NH+]([C@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)ccc1OCC[NH+](C)C	ZINC000097944324	553769376	/nfs/dbraw/zinc/76/93/76/553769376.db2.gz	AMRCWBAVGJPADL-WEZIBTLSSA-N	2	2	565.183	6.079	50	30		KKEALP
N#Cc1c(NC(=S)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)sc2c1CC[NH+](Cc1ccccc1)C2	ZINC000002613161	552136717	/nfs/dbraw/zinc/13/67/17/552136717.db2.gz	ROGCWVWRXUYUQM-UHFFFAOYSA-N	2	2	580.808	6.478	50	30		KKEALP
N#Cc1c(NC(=S)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)sc2c1CC[NH+](Cc1ccccc1)C2	ZINC000002613161	552136719	/nfs/dbraw/zinc/13/67/19/552136719.db2.gz	ROGCWVWRXUYUQM-UHFFFAOYSA-N	2	2	580.808	6.478	50	30		KKEALP
CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N[NH+]=Cc1ccc(N2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1	ZINC000029491251	553845069	/nfs/dbraw/zinc/84/50/69/553845069.db2.gz	BTNKCNDQEXUDNC-FMFFXOCNSA-N	2	2	651.790	5.574	50	30		KKEALP
C[NH+](C)CCOc1ccccc1C=NN1CC[NH+]([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1	ZINC000252623129	572269900	/nfs/dbraw/zinc/26/99/00/572269900.db2.gz	OKSZYIOFSXRHJB-SANMLTNESA-N	2	2	521.130	5.681	50	30		KKEALP
C[NH+](C)CCOc1cccc(C=NN2CC[NH+]([C@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)c1	ZINC000252615402	572268600	/nfs/dbraw/zinc/26/86/00/572268600.db2.gz	JRWQSZYMLRVPHY-MHZLTWQESA-N	2	2	521.130	5.681	50	30		KKEALP