smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1nccc1[C@H]1CCC[N+](Cc2coc(-c3ccc(F)cc3)n2)(Cc2coc(-c3ccc(F)cc3)n2)C1	ZINC000062580140	717132086	/nfs/dbraw/zinc/13/20/86/717132086.db2.gz	NLXFZDGVYUBUIB-QFIPXVFZSA-N	1	0	516.572	6.103	10	5		KKBERO
COC(=O)[C@@H]1O[C@H]([N@+]2(C)C[C@H]3c4ccccc4Oc4ccc(Cl)cc4[C@@H]3C2)[C@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C	ZINC000605694227	717185487	/nfs/dbraw/zinc/18/54/87/717185487.db2.gz	POCXZPSGUOQSJW-WUFUVHCSSA-N	1	0	687.206	5.375	10	5		KKBERO
C[N+](C)(CCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1	ZINC000095858906	562789630	/nfs/dbraw/zinc/78/96/30/562789630.db2.gz	PXBCBEKNASYDLY-UHFFFAOYSA-N	1	0	589.968	6.765	10	5		KKBERO
C[N+](C)(C)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1OCc1ccccc1	ZINC000140801289	571455901	/nfs/dbraw/zinc/45/59/01/571455901.db2.gz	WLMQIMBKKORNSD-QRZOQVTHSA-N	1	0	582.761	6.391	10	5		KKBERO
CC[N@@+]1(CC2=CCCCCCC2)CC[C@@H](NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1	ZINC000252675978	572279647	/nfs/dbraw/zinc/27/96/47/572279647.db2.gz	VQHKDCUXFKNNMT-BGTNAKSDSA-O	1	0	528.544	7.627	10	5	in-vitro	KKBERO
CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CC[NH+](C(C)C)CC1)C(=O)c1cccc([N+](=O)[O-])c1	ZINC000034835393	554019664	/nfs/dbraw/zinc/01/96/64/554019664.db2.gz	GREBMHMSQDFQRR-UHFFFAOYSA-N	1	0	536.652	5.065	10	5		KKBERO
COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000100002054	554177485	/nfs/dbraw/zinc/17/74/85/554177485.db2.gz	FIIXCJGBCCCOQQ-MGBGTMOVSA-N	1	0	608.739	5.591	10	5	in-vitro	KKBERO
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O	ZINC000003923919	561686178	/nfs/dbraw/zinc/68/61/78/561686178.db2.gz	STPKWKPURVSAJF-LJEWAXOPSA-N	1	0	674.972	6.625	10	5	in-man	KKBERO
CC[N@@+]1(CC2=CCCCCCC2)CC[C@H](NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1	ZINC000252675979	572279608	/nfs/dbraw/zinc/27/96/08/572279608.db2.gz	VQHKDCUXFKNNMT-WPNWOIIGSA-O	1	0	528.544	7.627	10	5	in-vitro	KKBERO
CC[C@H]1C2=Cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)=C4C3=[NH+]C(=Cc4[nH]c(c(C(C)=O)c4C)C=C([NH2+]2)[C@@H]1C)[C@@H](C)[C@@H]3CCC(=O)[O-]	ZINC000103255458	562820733	/nfs/dbraw/zinc/82/07/33/562820733.db2.gz	XSZWYZUVMJWNBB-UDTOACJGSA-N	1	0	610.711	6.637	10	5		KKBERO
COC(=O)[C@@H]1O[C@H]([N@+]2(C)C[C@H]3c4ccccc4Oc4ccc(Cl)cc4[C@@H]3C2)[C@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C	ZINC000605694226	717185344	/nfs/dbraw/zinc/18/53/44/717185344.db2.gz	POCXZPSGUOQSJW-UKYFUBOHSA-N	1	0	687.206	5.375	10	5		KKBERO
COC(=O)[C@@H]1O[C@H]([N@+]2(C)C[C@H]3c4ccccc4Oc4ccc(Cl)cc4[C@@H]3C2)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C	ZINC000605694224	717185634	/nfs/dbraw/zinc/18/56/34/717185634.db2.gz	POCXZPSGUOQSJW-FSRKBMBMSA-N	1	0	687.206	5.375	10	5		KKBERO
CC[N+]1(CC2=CCCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1	ZINC000013862637	561734875	/nfs/dbraw/zinc/73/48/75/561734875.db2.gz	VQHKDCUXFKNNMT-UHFFFAOYSA-O	1	0	528.544	7.627	10	5		KKBERO
C[N+](C)(CCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1	ZINC000059718028	562702160	/nfs/dbraw/zinc/70/21/60/562702160.db2.gz	XUCSRTSOFUHVRL-UHFFFAOYSA-N	1	0	603.995	7.155	10	5		KKBERO
Cn1nccc1[C@@H]1CCC[N+](Cc2coc(-c3ccc(F)cc3)n2)(Cc2coc(-c3ccc(F)cc3)n2)C1	ZINC000062580138	717131798	/nfs/dbraw/zinc/13/17/98/717131798.db2.gz	NLXFZDGVYUBUIB-JOCHJYFZSA-N	1	0	516.572	6.103	10	5		KKBERO
CC[C@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc43)CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccccc21	ZINC000606223413	717186103	/nfs/dbraw/zinc/18/61/03/717186103.db2.gz	DLLGLNYKWMSCOK-NPOQHHGSSA-N	1	0	577.792	9.635	10	5		KKBERO
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCc2ccccc2)cc1OC	ZINC000071973616	717133540	/nfs/dbraw/zinc/13/35/40/717133540.db2.gz	OWOXCMGJFFABKU-PSPFREQMSA-N	1	0	520.646	5.141	10	5		KKBERO
O=C(CCC[NH+]1CCC2(CC1)C(=O)N(CCc1ccc([N+](=O)[O-])cc1)CN2c1ccccc1)c1ccc(F)cc1	ZINC000072132319	553643434	/nfs/dbraw/zinc/64/34/34/553643434.db2.gz	VAROERVHUKRDNF-UHFFFAOYSA-N	1	0	544.627	5.080	10	5	in-vitro	KKBERO
C[NH+]1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)cc2)CC1	ZINC000072175695	553645615	/nfs/dbraw/zinc/64/56/15/553645615.db2.gz	YACAVUFIAWVHTR-UHFFFAOYSA-N	1	0	683.734	8.264	10	5		KKBERO
COC(=O)[C@@H]1O[C@H]([N@+]2(C)C[C@H]3c4ccccc4Oc4ccc(Cl)cc4[C@@H]3C2)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C	ZINC000605694225	717185376	/nfs/dbraw/zinc/18/53/76/717185376.db2.gz	POCXZPSGUOQSJW-OHGFMOFFSA-N	1	0	687.206	5.375	10	5		KKBERO
CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1	ZINC000003922699	552422621	/nfs/dbraw/zinc/42/26/21/552422621.db2.gz	RPDFDSQFBCJTDY-GAQXSTBRSA-N	1	0	620.685	8.226	10	5	in-man	KKBERO
CCOC(=O)N=c1ccc2c3ccc(NC(=O)OCC)cc3c(-c3ccccc3)n(CCC[N+](C)(CC)CC)c-2c1	ZINC000504170679	717182735	/nfs/dbraw/zinc/18/27/35/717182735.db2.gz	IDFUEWMQVOULMD-UHFFFAOYSA-O	1	0	557.715	6.915	10	5		KKBERO