smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1ccc2[nH+]c3cc(/N=N/c4ccc5c(N)c6cc(OCC)ccc6[nH+]c5c4)ccc3c(N)c2c1	ZINC000005573692	552505148	/nfs/dbraw/zinc/50/51/48/552505148.db2.gz	IBPOFAUCWPFRGJ-ULDVOPSXSA-N	2	0	502.578	7.467	40	10		KKCBRP
[NH2+]=CCCN(CCC=[NH2+])c1ccc(/C=C2\CN(NC(=O)c3ccc(Cl)cc3)C(c3ccccc3)=N2)cc1	ZINC000001628900	551686752	/nfs/dbraw/zinc/68/67/52/551686752.db2.gz	QIMMSMKMTBYYAQ-GZMHVXFLSA-N	2	0	513.045	5.674	40	10		KKCBRP
CC[NH+](CC)CC1=CC(=NNc2c(O)ccc3c2ccc(O)c3NN=C2C=CC(=O)C(C[NH+](CC)CC)=C2)C=CC1=O	ZINC000073257564	553652341	/nfs/dbraw/zinc/65/23/41/553652341.db2.gz	RPXLRAKIKHWXOC-SGRXOXICSA-N	2	0	570.694	8.177	40	10		KKCBRP
CC[NH+](CC)CC1=CC(=NNc2c(O)ccc3c2ccc(O)c3NN=C2C=CC(=O)C(C[NH+](CC)CC)=C2)C=CC1=O	ZINC000104232470	571377607	/nfs/dbraw/zinc/37/76/07/571377607.db2.gz	RPXLRAKIKHWXOC-FFROBNHHSA-N	2	0	570.694	8.177	40	10		KKCBRP
c1ccc2c(c1)[nH+]c1ccccc1c2NCCCN1CC[NH+](CCCNc2c3ccccc3[nH+]c3ccccc32)CC1	ZINC000022861057	553762854	/nfs/dbraw/zinc/76/28/54/553762854.db2.gz	AAMSBOZZFRTUFD-UHFFFAOYSA-N	3	0	554.742	7.011	40	10		KKCBRP
CN1C=CC(=C2C3=NC(=C(c4cc[n+](C)cc4)c4ccc([nH]4)C(c4cc[n+](C)cc4)=C4C=CC(=N4)C(c4cc[n+](C)cc4)=C4C=CC2=N4)C=C3)C=C1	ZINC000150656284	562849017	/nfs/dbraw/zinc/84/90/17/562849017.db2.gz	GUKBOBSXOKZUJM-UHFFFAOYSA-N	3	0	677.836	5.734	40	10		KKCBRP
c1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(Oc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1	ZINC000005615438	552505473	/nfs/dbraw/zinc/50/54/73/552505473.db2.gz	OGIFSVRLZMZUQH-UHFFFAOYSA-N	2	0	554.653	10.369	40	10	in-vivo	KKCBRP
Cc1cc2c3c(c1-c1c4c5c(c(O)c(O)c(C(C)C)c5cc1C)[C@H]([NH3+])O4)O[C@@H]([NH3+])c3c(O)c(O)c2C(C)C	ZINC000012446860	553366580	/nfs/dbraw/zinc/36/65/80/553366580.db2.gz	PLLTWDPWYOTDOV-LOYHVIPDSA-N	2	0	516.594	6.045	40	10		KKCBRP
COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)c2c1	ZINC000004423517	552460034	/nfs/dbraw/zinc/46/00/34/552460034.db2.gz	HQVFBVTYAIBOSR-UHFFFAOYSA-N	2	0	543.454	7.937	40	10		KKCBRP
CC[NH+](CC)CCC[C@@H](Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21)c1cccc2ccccc21	ZINC000004748385	552475158	/nfs/dbraw/zinc/47/51/58/552475158.db2.gz	IULLCNJZDQIVTC-GDLZYMKVSA-N	2	0	512.097	8.478	40	10		KKCBRP
COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCC[NH+](Cc3cc(OC)c(OC)c(OC)c3)Cc3cc(OC)c(OC)c(OC)c3)c2c1	ZINC000082170355	553674213	/nfs/dbraw/zinc/67/42/13/553674213.db2.gz	QWYQSFYCOBJJAM-UHFFFAOYSA-N	2	0	676.210	7.606	40	10		KKCBRP
NC(=[NH2+])c1ccc(NN=c2c3cc4ccc(=O)c(=NNc5ccc(C(N)=[NH2+])cc5)c4cc3ccc2=O)cc1	ZINC000102932356	555159985	/nfs/dbraw/zinc/15/99/85/555159985.db2.gz	LTQYISCJDPIVNR-SGRXOXICSA-N	2	0	502.538	6.803	40	10		KKCBRP
CCCN(CCC[NH+](C)C)[C@H]1C/C(=C\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1	ZINC000200255185	571569173	/nfs/dbraw/zinc/56/91/73/571569173.db2.gz	FZTUDYYNXKTZMR-WJOKGBTCSA-N	2	0	511.759	6.798	40	10		KKCBRP
c1ccc2c(c1)ccc1c(NCCCCNc3c4ccccc4[nH+]c4c5ccccc5ccc34)c3ccccc3[nH+]c21	ZINC000005492942	552503288	/nfs/dbraw/zinc/50/32/88/552503288.db2.gz	IRUMZTDKJAXRMO-UHFFFAOYSA-N	2	0	542.686	9.700	40	10		KKCBRP
[NH2+]=CCCN(CCC=[NH2+])c1ccc(/C=C2/CN(NC(=O)c3ccc(Cl)cc3)C(c3ccccc3)=N2)cc1	ZINC000016957850	553585425	/nfs/dbraw/zinc/58/54/25/553585425.db2.gz	QIMMSMKMTBYYAQ-CDRSQQJWSA-N	2	0	513.045	5.674	40	10		KKCBRP
Cc1nc2ccc3c(ccc4nc(C)c(=NNc5ccc(C(N)=[NH2+])cc5)c(=O)c43)c2c(=O)c1=NNc1ccc(C(N)=[NH2+])cc1	ZINC000104231552	571377594	/nfs/dbraw/zinc/37/75/94/571377594.db2.gz	SUCOWEOBOJTXEO-FSVNFQGMSA-N	2	0	582.628	7.363	40	10		KKCBRP
C[NH+](C)Cc1c2ccccc2[nH]c1/N=N\c1cccc2c(/N=N\c3[nH]c4ccccc4c3C[NH+](C)C)cccc12	ZINC000104208655	571376967	/nfs/dbraw/zinc/37/69/67/571376967.db2.gz	OIVWJQSZCSLBEV-JXPYRENWSA-N	2	0	528.664	8.756	40	10		KKCBRP
NC(=[NH2+])c1ccc(NN=c2c3cc4ccc(=O)c(=NNc5ccc(C(N)=[NH2+])cc5)c4cc3ccc2=O)cc1	ZINC000104232479	571377615	/nfs/dbraw/zinc/37/76/15/571377615.db2.gz	LTQYISCJDPIVNR-FFROBNHHSA-N	2	0	502.538	6.803	40	10		KKCBRP
Cc1nc2ccc3c(ccc4nc(C)c(=NNc5ccc(C(N)=[NH2+])cc5)c(=O)c43)c2c(=O)c1=NNc1ccc(C(N)=[NH2+])cc1	ZINC000104231559	571377617	/nfs/dbraw/zinc/37/76/17/571377617.db2.gz	SUCOWEOBOJTXEO-QHHXFVPXSA-N	2	0	582.628	7.363	40	10		KKCBRP
Cc1cc2c3c(c1-c1c4c5c(c(O)c(O)c(C(C)C)c5cc1C)[C@@H]([NH3+])O4)O[C@@H]([NH3+])c3c(O)c(O)c2C(C)C	ZINC000008782770	553144982	/nfs/dbraw/zinc/14/49/82/553144982.db2.gz	PLLTWDPWYOTDOV-RNPORBBMSA-N	2	0	516.594	6.045	40	10		KKCBRP
Cc1cc2c3c(c1-c1c4c5c(c(O)c(O)c(C(C)C)c5cc1C)[C@@H]([NH3+])O4)O[C@H]([NH3+])c3c(O)c(O)c2C(C)C	ZINC000012446858	553366628	/nfs/dbraw/zinc/36/66/28/553366628.db2.gz	PLLTWDPWYOTDOV-KYJUHHDHSA-N	2	0	516.594	6.045	40	10		KKCBRP
Oc1c(C[NH+]2CCCC2)cc(Nc2cc(/C=C\c3ccc(Cl)cc3)nc(/C=C/c3ccc(Cl)cc3)n2)cc1C[NH+]1CCCC1	ZINC000104137746	571374704	/nfs/dbraw/zinc/37/47/04/571374704.db2.gz	IOMIOEYFCKBHHT-CKOAPEAFSA-N	2	0	626.632	8.765	40	10		KKCBRP
COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)c2c1	ZINC000005492941	552503255	/nfs/dbraw/zinc/50/32/55/552503255.db2.gz	DJMVWWBGNFTLCH-UHFFFAOYSA-N	2	0	571.508	8.718	40	10		KKCBRP
CC[NH+](CC)Cc1cc(Nc2c3c(nc4ccccc42)c2ccccc2n3C)cc(C[NH+](CC)CC)c1O	ZINC000013000786	553431766	/nfs/dbraw/zinc/43/17/66/553431766.db2.gz	YQEMYONMNJQBMH-UHFFFAOYSA-N	2	0	509.698	7.013	40	10		KKCBRP
CCCN(CCC[NH+](C)C)[C@@H]1C/C(=C\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1	ZINC000200255147	571569165	/nfs/dbraw/zinc/56/91/65/571569165.db2.gz	FZTUDYYNXKTZMR-HKBQPEDESA-N	2	0	511.759	6.798	40	10		KKCBRP
CC[NH+](CC)CC1=CC(=NNc2c(O)ccc3c2ccc(O)c3NN=C2C=CC(=O)C(C[NH+](CC)CC)=C2)C=CC1=O	ZINC000005519268	552503949	/nfs/dbraw/zinc/50/39/49/552503949.db2.gz	RPXLRAKIKHWXOC-LBYUQGKWSA-N	2	0	570.694	8.177	40	10		KKCBRP
Oc1c(C[NH+]2CCCC2)cc(Nc2cc(/C=C/c3ccc(Cl)cc3)nc(/C=C/c3ccc(Cl)cc3)n2)cc1C[NH+]1CCCC1	ZINC000104137750	571374650	/nfs/dbraw/zinc/37/46/50/571374650.db2.gz	IOMIOEYFCKBHHT-KAVGSWPWSA-N	2	0	626.632	8.765	40	10		KKCBRP
Cc1c(S(=O)c2cc(C(C)(C)C)c(O)c(C[NH+]3CCCC3)c2C)cc(C(C)(C)C)c(O)c1C[NH+]1CCCC1	ZINC000001760479	551694329	/nfs/dbraw/zinc/69/43/29/551694329.db2.gz	WSDYFPROMNXPCY-UHFFFAOYSA-N	2	0	540.814	6.668	40	10		KKCBRP
C[NH+](C)Cc1c2ccccc2[nH]c1/N=N/c1cccc2c(/N=N/c3[nH]c4ccccc4c3C[NH+](C)C)cccc12	ZINC000005641768	552506028	/nfs/dbraw/zinc/50/60/28/552506028.db2.gz	OIVWJQSZCSLBEV-ATXIYDNESA-N	2	0	528.664	8.756	40	10		KKCBRP
CN(C)c1ccc(/C=C/c2ccc3c4ccc(/C=C/c5ccc(N(C)C)cc5)[n+](C)c4ccc3[n+]2C)cc1	ZINC000016310748	553559744	/nfs/dbraw/zinc/55/97/44/553559744.db2.gz	BBLIAQNPCYAOAZ-UHFFFAOYSA-N	2	0	500.690	6.115	40	10		KKCBRP
CC[NH+](CC)CCC[C@H](Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21)c1cccc2ccccc21	ZINC000016982940	553586134	/nfs/dbraw/zinc/58/61/34/553586134.db2.gz	IULLCNJZDQIVTC-LJAQVGFWSA-N	2	0	512.097	8.478	40	10		KKCBRP
C[NH+](C)Cc1c2ccccc2[nH]c1/N=N/c1cccc2c(/N=N\c3[nH]c4ccccc4c3C[NH+](C)C)cccc12	ZINC000017120835	553588204	/nfs/dbraw/zinc/58/82/04/553588204.db2.gz	OIVWJQSZCSLBEV-LYERXDRPSA-N	2	0	528.664	8.756	40	10		KKCBRP