smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([NH+]=C(Nc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)c2ccccc2)cc1	ZINC000001853248	562924843	/nfs/dbraw/zinc/92/48/43/562924843.db2.gz	MXSFHRABTIPAHE-UHFFFAOYSA-N	2	0	445.607	6.383	1	30		IKEFRP
CN(C)C(=[NH2+])c1ccc(/C=C2\CCCC/C(=C/c3ccc(C(=[NH2+])N(C)C)cc3)C2=O)cc1	ZINC000013803413	563008075	/nfs/dbraw/zinc/00/80/75/563008075.db2.gz	ACQPTINNLFSDRI-AASGQRNASA-N	2	0	428.580	5.071	1	30		IKEFRP
COc1ccc([NH+]=C(Nc2ccc(OCCC[NH+]3CCCC3)cc2)c2ccc(C)cc2)cc1	ZINC000027109890	563040074	/nfs/dbraw/zinc/04/00/74/563040074.db2.gz	KQGOLEVSPALUBO-UHFFFAOYSA-N	2	0	443.591	6.059	1	30		IKEFRP
COc1ccc([NH+]=C(Nc2ccc(OCCC[NH+]3CCCC3)cc2)c2ccccc2)cc1	ZINC000027184191	563040253	/nfs/dbraw/zinc/04/02/53/563040253.db2.gz	KYSBRDVRWQIIIK-UHFFFAOYSA-N	2	0	429.564	5.750	1	30		IKEFRP
N#Cc1ccc(C[NH2+]CCCCCC[NH2+]Cc2ccc(C#N)c3ccccc23)c2ccccc12	ZINC000045195669	563124510	/nfs/dbraw/zinc/12/45/10/563124510.db2.gz	APGBLXBONJERID-UHFFFAOYSA-N	2	0	446.598	6.176	1	30		IKEFRP
CCCCCCC[N@@H+]1CC[C@@H](C[C@H]([NH3+])Cc2ccnc3ccc(OC)cc23)[C@@H](CC)C1	ZINC000053175296	563141115	/nfs/dbraw/zinc/14/11/15/563141115.db2.gz	INYAVAQYONHWJL-FIXSFTCYSA-N	2	0	425.661	5.822	1	30		IKEFRP
[NH3+]Cc1sc2cc(C#Cc3ccc4c(c3)C[N@@H+](Cc3ccccc3)CC4)ccc2c1Cl	ZINC000072109843	563163331	/nfs/dbraw/zinc/16/33/31/563163331.db2.gz	LPQFOJTZSVPKCA-UHFFFAOYSA-N	2	0	443.015	5.972	1	30		IKEFRP
CC[P+](CC)(CC)Cc1ccc(Oc2ccc(C[P+](CC)(CC)CC)cc2)cc1	ZINC000084653575	563175019	/nfs/dbraw/zinc/17/50/19/563175019.db2.gz	DEQOGMZHHQSGDC-UHFFFAOYSA-N	2	0	432.569	8.634	1	30		IKEFRP
CCCCCCCC[N@@H+]1CCC[C@H](NC(=O)CCCCCCCCC[NH+]2CCCCC2)C1	ZINC000042784638	563115733	/nfs/dbraw/zinc/11/57/33/563115733.db2.gz	GPAHJJJOOPKSHC-MHZLTWQESA-N	2	0	449.768	6.534	1	30		IKEFRP
CCCCCCCCCCCCCCC[NH+]1CCC(NC(=O)[C@@H]([NH3+])CCCC[NH3+])CC1	ZINC000042807031	563115754	/nfs/dbraw/zinc/11/57/54/563115754.db2.gz	FRLCDDYSFSHYMJ-VWLOTQADSA-N	3	0	438.745	5.115	1	30		IKEFRP
CCCCCCC[NH+]=c1ccn(CCCCn2ccc(=[NH+]CCCCCCC)cc2)cc1	ZINC000043706120	563121152	/nfs/dbraw/zinc/12/11/52/563121152.db2.gz	CKXVRXRKPMBTRT-UHFFFAOYSA-N	2	0	438.704	6.512	1	30		IKEFRP
C#CC[N@@H+](C)[C@H](C)Cc1ccc(OCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc1	ZINC000095586612	563189241	/nfs/dbraw/zinc/18/92/41/563189241.db2.gz	MJKWWKZMIZQQKV-JOCHJYFZSA-N	2	0	441.619	5.491	1	30		IKEFRP
C#CC[N@@H+](C)[C@H](C)Cc1ccc(OCCNc2c3ccccc3[nH+]c3c2CCCC3)cc1	ZINC000095592050	563190483	/nfs/dbraw/zinc/19/04/83/563190483.db2.gz	NLIQKDYVOZKRKM-OAQYLSRUSA-N	2	0	427.592	5.101	1	30		IKEFRP
CCCCCCCCCCCCCCOc1c(C[N+](C)(C)C)cccc1C[N+](C)(C)C	ZINC000072106811	717133860	/nfs/dbraw/zinc/13/38/60/717133860.db2.gz	KNDYFLICVNLSHE-UHFFFAOYSA-N	2	0	434.753	7.179	1	30		IKEFRP
CCCCCCCCCCCCCC[N+](C)(C)CCN(C)CCN(C)CC[NH+](C)C	ZINC000299841285	717181321	/nfs/dbraw/zinc/18/13/21/717181321.db2.gz	YYZLPPJEBWSTIZ-UHFFFAOYSA-N	2	0	427.786	5.189	1	30		IKEFRP
CC[NH+](CC)CC(C)(C)C(=O)/C=C/c1cccc(/C=C/C(=O)C(C)(C)C[NH+](CC)CC)c1	ZINC000005807570	562944687	/nfs/dbraw/zinc/94/46/87/562944687.db2.gz	HDRJGNQSUZNENU-YWNVXTCZSA-N	2	0	440.672	5.587	1	30		IKEFRP
CC(C)NC(=[NH2+])Nc1ccc(-c2ccc(-c3ccc(NC(=[NH2+])NC(C)C)cc3)s2)cc1	ZINC000028707665	563062165	/nfs/dbraw/zinc/06/21/65/563062165.db2.gz	SLPFTEKVTOHYFF-UHFFFAOYSA-N	2	0	434.613	5.562	1	30		IKEFRP
CC(C)CCNC(=[NH2+])c1ccc(-c2ccc(-c3ccc(C(=[NH2+])NCCC(C)C)cc3)o2)cc1	ZINC000028755827	563063363	/nfs/dbraw/zinc/06/33/63/563063363.db2.gz	XANXQFFZHTUOKY-UHFFFAOYSA-N	2	0	444.623	6.116	1	30		IKEFRP
C[NH2+]Cc1cc(C#CCC[NH+]2CCSCC2)ccc1Oc1ccc(Cl)c(Cl)c1	ZINC000028825139	563066170	/nfs/dbraw/zinc/06/61/70/563066170.db2.gz	BQBXKSFQNZVIMG-UHFFFAOYSA-N	2	0	435.420	5.296	1	30		IKEFRP
CCCCCCCCCCCCCC[NH2+]Cc1cn(CCC[NH+](C)C)c2ccccc12	ZINC000095593324	563190738	/nfs/dbraw/zinc/19/07/38/563190738.db2.gz	FHXHUSJGTRNFBL-UHFFFAOYSA-N	2	0	427.721	7.384	1	30		IKEFRP
C1#Cc2ccc[n+](c2)CCCCCCCCC[n+]2cccc(c2)C#CCCCCCCCC1	ZINC000045365249	563132977	/nfs/dbraw/zinc/13/29/77/563132977.db2.gz	VULQGTPLHXKQQT-UHFFFAOYSA-N	2	0	442.691	6.530	1	30		IKEFRP
CCCCCCC[N@@H+]1CC[C@@H](CCCc2ccnc3ccc(OC)cc23)[C@@H](CC[NH3+])C1	ZINC000049745161	563139256	/nfs/dbraw/zinc/13/92/56/563139256.db2.gz	IFVNZFJEXZHFER-VWNXMTODSA-N	2	0	425.661	5.823	1	30		IKEFRP
CCN(CC)/C(C)=[NH+]/c1ccc2c(c1)C(=O)c1ccc(/[NH+]=C(\C)N(CC)CC)cc1C2=O	ZINC000059354229	563146551	/nfs/dbraw/zinc/14/65/51/563146551.db2.gz	NFVDVOZJPFWBJX-XUIWWLCJSA-N	2	0	432.568	5.245	1	30		IKEFRP
CCCCCCCCCCCCCCCCCC[C@@H]([NH3+])C(=O)N(O)CC[N+](C)(C)C	ZINC000064560704	563156323	/nfs/dbraw/zinc/15/63/23/563156323.db2.gz	KWRDUALLWSLXFY-XMMPIXPASA-N	2	0	428.726	5.889	1	30		IKEFRP
CCCCCCCCCCCCCCOc1cc(C[N+](C)(C)C)cc(C[N+](C)(C)C)c1	ZINC000072104707	563162893	/nfs/dbraw/zinc/16/28/93/563162893.db2.gz	LECMCFIRGPKGGU-UHFFFAOYSA-N	2	0	434.753	7.179	1	30		IKEFRP
C#CC[N@@H+](C)Cc1cc2cc(OCCCC3CC[NH+](Cc4ccccc4)CC3)ccc2n1C	ZINC000072316998	563168463	/nfs/dbraw/zinc/16/84/63/563168463.db2.gz	ADCBAOTWERXLAP-UHFFFAOYSA-N	2	0	443.635	5.315	1	30	in-vitro	IKEFRP
CCCCCNC(=[NH2+])Nc1ccc2cc3ccc(NC(=[NH2+])NCCCCC)cc3nc2c1	ZINC000095555125	563181371	/nfs/dbraw/zinc/18/13/71/563181371.db2.gz	VLOOZTQVIOHKFC-UHFFFAOYSA-N	2	0	433.604	5.031	1	30		IKEFRP
CCCCCCCC[N@@H+]1CCC[C@@H](NC(=O)CCCCCCCCC[NH+]2CCCCC2)C1	ZINC000042784639	563115751	/nfs/dbraw/zinc/11/57/51/563115751.db2.gz	GPAHJJJOOPKSHC-HHHXNRCGSA-N	2	0	449.768	6.534	1	30		IKEFRP
CCCCCCC[N@@H+]1CC[C@@H](CCCc2ccnc3ccc(OC)cc23)[C@@H](C[NH2+]C)C1	ZINC000049917897	563140697	/nfs/dbraw/zinc/14/06/97/563140697.db2.gz	UAVREYVZXAFXEK-VWNXMTODSA-N	2	0	425.661	5.694	1	30		IKEFRP
CC[P+](CC)(CC)Cc1ccc(Cc2ccc(C[P+](CC)(CC)CC)cc2)cc1	ZINC000084671735	563175377	/nfs/dbraw/zinc/17/53/77/563175377.db2.gz	LHZSWFZCKCFEFI-UHFFFAOYSA-N	2	0	430.597	8.432	1	30		IKEFRP
CCCCCCCCCCCCCCOc1cccc(C[N+](C)(C)C)c1C[N+](C)(C)C	ZINC000072105355	717133614	/nfs/dbraw/zinc/13/36/14/717133614.db2.gz	LXIAHJSRGWGAMM-UHFFFAOYSA-N	2	0	434.753	7.179	1	30		IKEFRP
C[NH2+]Cc1cc(C#CCC[NH+]2CCC(F)CC2)ccc1Oc1ccc(Cl)c(Cl)c1	ZINC000028825145	563066272	/nfs/dbraw/zinc/06/62/72/563066272.db2.gz	QSADIYOOZUGQQY-UHFFFAOYSA-N	2	0	435.370	5.681	1	30		IKEFRP
CCCCCCCCCCCCNC(=[NH2+])NC(=[NH2+])NCc1ccc(Cl)c(Cl)c1	ZINC000042989715	563116359	/nfs/dbraw/zinc/11/63/59/563116359.db2.gz	GCOSVDRGGWONIT-UHFFFAOYSA-N	2	0	428.452	5.633	1	30		IKEFRP
COc1ccc2c(c1)nc1occc1c2Nc1ccc(/C(C)=[NH+]/OCCC[NH+](C)C)cc1	ZINC000072109825	563163249	/nfs/dbraw/zinc/16/32/49/563163249.db2.gz	KNYSMBNFSRJOGZ-OGLMXYFKSA-N	2	0	432.524	5.426	1	30		IKEFRP
CCC/C(=[NH+]\c1ccc2c(c1)C(=O)c1ccc(/[NH+]=C(\CCC)N(C)C)cc1C2=O)N(C)C	ZINC000090210905	563180508	/nfs/dbraw/zinc/18/05/08/563180508.db2.gz	GPIIKZUBALLJRE-LMCGJEQXSA-N	2	0	432.568	5.245	1	30		IKEFRP
CC(=O)N1CC[N+](C)(CCCC[n+]2c3ccccc3sc3cc(=NN=N)ccc2-3)CC1	ZINC000017259317	563021888	/nfs/dbraw/zinc/02/18/88/563021888.db2.gz	VDRMUMIOETWFAZ-UHFFFAOYSA-N	2	0	437.593	5.320	1	30		IKEFRP
Cc1cccc([NH+]=C(Nc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)c2ccccc2)c1C	ZINC000027109888	563040128	/nfs/dbraw/zinc/04/01/28/563040128.db2.gz	CFWSYWPDFJAIFK-UHFFFAOYSA-N	2	0	443.635	6.991	1	30		IKEFRP
CC[P+](CC)(CC)Cc1ccc(C(=O)c2ccc(C[P+](CC)(CC)CC)cc2)cc1	ZINC000045355107	563132520	/nfs/dbraw/zinc/13/25/20/563132520.db2.gz	TVGASDKHWSSAON-UHFFFAOYSA-N	2	0	444.580	8.072	1	30		IKEFRP
CCCCCCCCCCCCCCOc1cc(C[N+](C)(C)C)ccc1C[N+](C)(C)C	ZINC000072104708	563162864	/nfs/dbraw/zinc/16/28/64/563162864.db2.gz	PXULTZPLJFXABK-UHFFFAOYSA-N	2	0	434.753	7.179	1	30		IKEFRP
CCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)C)cc1C[N+](C)(C)C	ZINC000072105357	717133754	/nfs/dbraw/zinc/13/37/54/717133754.db2.gz	OPLQKFPZKHSMDQ-UHFFFAOYSA-N	2	0	434.753	7.179	1	30		IKEFRP
C=C(C)[C@@H]1CC[C@]2(C[NH3+])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([NH3+])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000005853694	562945244	/nfs/dbraw/zinc/94/52/44/562945244.db2.gz	UQSLCFVGPXTNNK-ROUWMTJPSA-N	2	0	440.760	6.930	1	30		IKEFRP
CN(C)C(=[NH2+])c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=[NH2+])N(C)C)cc3)C2=O)cc1	ZINC000013803407	563008088	/nfs/dbraw/zinc/00/80/88/563008088.db2.gz	ACQPTINNLFSDRI-BFAHVLGLSA-N	2	0	428.580	5.071	1	30		IKEFRP
CCCCCCCCCCCCCCC[NH2+]C1CCN(C(=O)[C@@H]([NH3+])CCCC[NH3+])CC1	ZINC000042803547	563115746	/nfs/dbraw/zinc/11/57/46/563115746.db2.gz	TYADFLAJOJOPBC-VWLOTQADSA-N	3	0	438.745	5.115	1	30		IKEFRP
CCCCCCCCCCCCCCCCCC[C@H]([NH3+])C(=O)N(O)CC[N+](C)(C)C	ZINC000064560702	563156284	/nfs/dbraw/zinc/15/62/84/563156284.db2.gz	KWRDUALLWSLXFY-DEOSSOPVSA-N	2	0	428.726	5.889	1	30		IKEFRP