smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@H+]3CC1CC1)[C@H]2O5	ZINC000013487528	562989441	/nfs/dbraw/zinc/98/94/41/562989441.db2.gz	FZJHXKMITTVIBA-DVNJHFJZSA-N	2	0	433.512	1.792	1	0		IDAFRP
CCCC(=O)N[C@@]1(C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])CCc2ccccc2C1	ZINC000013606837	562997360	/nfs/dbraw/zinc/99/73/60/562997360.db2.gz	SZBBKBVEFNNLQZ-VWLOTQADSA-N	3	0	445.652	1.645	1	0		IDAFRP
C[NH+](C)CCCn1c(=O)c2ccc3c4c(nn3CC[NH+](C)C)-c3ccccc3-n(c1=O)c42	ZINC000027758011	563046813	/nfs/dbraw/zinc/04/68/13/563046813.db2.gz	HIYVBZBAVPDJRJ-UHFFFAOYSA-N	2	0	432.528	1.996	1	0		IDAFRP
[NH2+]=C(NCCCO)c1ccc(N2CCN(c3ccc(C(=[NH2+])NCCCO)cc3)CC2)cc1	ZINC000028972434	563071204	/nfs/dbraw/zinc/07/12/04/563071204.db2.gz	UJIOLNKCNYLMHM-UHFFFAOYSA-N	2	0	438.576	1.608	1	0		IDAFRP
CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCC[NH2+]CCCC[NH3+]	ZINC000034012559	563085315	/nfs/dbraw/zinc/08/53/15/563085315.db2.gz	IEZIMVPEYHHJBM-NRFANRHFSA-N	3	0	435.613	1.034	1	0		IDAFRP
C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@@H]1CCCc2ccccc21)C(C)C	ZINC000064708403	563156645	/nfs/dbraw/zinc/15/66/45/563156645.db2.gz	WDMKUTLEJONAPH-CZGNIMDHSA-N	2	0	445.608	1.153	1	0		IDAFRP
CN1CC[N@@H+]2C[C@H](NC(=O)c3ccc(C(=O)N4CCC([NH+]5CCCC5)CC4)cc3)C[C@@H]2C1	ZINC000096284342	563197287	/nfs/dbraw/zinc/19/72/87/563197287.db2.gz	XJDDEFAOESHKGJ-FYYLOGMGSA-N	2	0	439.604	1.505	1	0		IDAFRP
C[NH+](C)CCCn1nc2c3c1ccc1c(=O)n(CC[NH+](C)C)c(=O)n(c31)-c1ccccc1-2	ZINC000027748154	563046705	/nfs/dbraw/zinc/04/67/05/563046705.db2.gz	BVIJNICSWDDPID-UHFFFAOYSA-N	2	0	432.528	1.996	1	0		IDAFRP
OCc1cc(CO)cc(-[n+]2ccc(-c3cc[n+](-c4cc(CO)cc(CO)c4)cc3)cc2)c1	ZINC000049046589	563136671	/nfs/dbraw/zinc/13/66/71/563136671.db2.gz	HBMQNDKVTHSRGS-UHFFFAOYSA-N	2	0	430.504	1.876	1	0		IDAFRP
COc1ccc2c(c1)-c1nn(CC[NH+](C)C)c3ccc4c(=O)n(CC[NH+](C)C)c(=O)n-2c4c31	ZINC000003842821	562939126	/nfs/dbraw/zinc/93/91/26/562939126.db2.gz	DIDMCOGVJBEHEZ-UHFFFAOYSA-N	2	0	448.527	1.614	1	0		IDAFRP
CCCC(=O)N1Cc2ccc(O)cc2C[C@H]1C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	ZINC000013606825	562997352	/nfs/dbraw/zinc/99/73/52/562997352.db2.gz	NNECBHVUDIYMHT-QFIPXVFZSA-N	3	0	447.624	1.260	1	0		IDAFRP
NC(=[NH2+])c1cccc(Oc2ccc(C(=O)NCC(N)=O)c(Oc3cccc(C(N)=[NH2+])c3)n2)c1	ZINC000013797427	563007609	/nfs/dbraw/zinc/00/76/09/563007609.db2.gz	YBMZQPAFMNIKID-UHFFFAOYSA-N	2	0	447.455	1.449	1	0		IDAFRP
Cc1cc(O)cc(C)c1C[C@@H]([NH3+])C(=O)NCCNC(=O)[C@@H]([NH3+])Cc1c(C)cc(O)cc1C	ZINC000026947123	563038084	/nfs/dbraw/zinc/03/80/84/563038084.db2.gz	KLNHGSFLGAYBKI-SZPZYZBQSA-N	2	0	442.560	1.004	1	0		IDAFRP
Cc1cc2nc([C@@H](CCc3ccccc3)NC(=O)[C@H]3C[C@H]([NH3+])CN3C(=O)C[NH3+])[nH]c2cc1C	ZINC000027421474	563042075	/nfs/dbraw/zinc/04/20/75/563042075.db2.gz	GBLRWACFCFHECQ-NNMXDRDESA-N	2	0	448.571	1.857	1	0		IDAFRP
CCN(CC)c1nc2c(nc(SCC(=O)NCC[NH3+])n2CC[NH+](CC)CC)c(C)n1	ZINC000028639783	563060062	/nfs/dbraw/zinc/06/00/62/563060062.db2.gz	ICWXMJSAHPJMCV-UHFFFAOYSA-N	2	0	436.630	1.490	1	0		IDAFRP
CCOC(=O)C[C@]1(C(=O)Nc2ccc(C(N)=[NH2+])cc2)CC(c2cccc(C(N)=[NH2+])c2)=NO1	ZINC000036140628	563091257	/nfs/dbraw/zinc/09/12/57/563091257.db2.gz	ZZFOEWPFUKAQPQ-QFIPXVFZSA-N	2	0	436.472	1.710	1	0		IDAFRP
O=C(Nc1ccc(CCNC2=[NH+]CCN2)cc1)Nc1ccc(CCNC2=[NH+]CCN2)cc1	ZINC000045228365	563125724	/nfs/dbraw/zinc/12/57/24/563125724.db2.gz	UAVRJTDEFCSNRK-UHFFFAOYSA-N	2	0	434.548	1.513	1	0		IDAFRP
N=C1NC(N)=[NH+]C2(CCCCC2)N1OCCCCCCCCNc1nc(N)[nH+]c(N)n1	ZINC000045230433	563126096	/nfs/dbraw/zinc/12/60/96/563126096.db2.gz	XUADWBJCRHRNEK-UHFFFAOYSA-N	2	0	433.565	1.326	1	0		IDAFRP
CCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	ZINC000013606792	562997329	/nfs/dbraw/zinc/99/73/29/562997329.db2.gz	PLGCRRMDFNHBDE-QFIPXVFZSA-N	3	0	431.625	1.555	1	0		IDAFRP
NC(=[NH2+])c1ccc(S(=O)(=O)CCCCCS(=O)(=O)c2ccc(C(N)=[NH2+])cc2)cc1	ZINC000040423013	563102454	/nfs/dbraw/zinc/10/24/54/563102454.db2.gz	IARCSBQOAXUKTQ-UHFFFAOYSA-N	2	0	436.559	1.673	1	0		IDAFRP
CC[N@H+](C)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1	ZINC000071296724	563161785	/nfs/dbraw/zinc/16/17/85/563161785.db2.gz	CKEQDVRUHBABNQ-SFTDATJTSA-N	2	0	428.581	1.245	1	0		IDAFRP
C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@H+](CCc2cccc(OC)c2)C1)C(C)(C)C	ZINC000082149865	563173075	/nfs/dbraw/zinc/17/30/75/563173075.db2.gz	MAJXWKOVYWMCLN-HFSMHLIXSA-N	2	0	432.609	1.957	1	0		IDAFRP
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CCN(C(=O)C[NH3+])CC2)CC1	ZINC000013439979	562986231	/nfs/dbraw/zinc/98/62/31/562986231.db2.gz	OFBHDACDYTWWDF-UHFFFAOYSA-N	2	0	437.972	1.322	1	0		IDAFRP
CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCOCCC[NH3+]	ZINC000013557597	562993388	/nfs/dbraw/zinc/99/33/88/562993388.db2.gz	QFYHUKFIAHRFNT-NRFANRHFSA-N	2	0	436.597	1.461	1	0		IDAFRP
CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(Oc2ccc(N3C(=N)NC(=[NH2+])NC3(C)C)cc2)cc1	ZINC000029472279	563080707	/nfs/dbraw/zinc/08/07/07/563080707.db2.gz	HPLBORRZSJNDSR-UHFFFAOYSA-N	2	0	448.535	1.850	1	0		IDAFRP
[NH3+][C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)Cc1ccccc1	ZINC000040848041	563107717	/nfs/dbraw/zinc/10/77/17/563107717.db2.gz	JQRQBHODFDAKHX-DSITVLBTSA-N	2	0	444.579	1.970	1	0		IDAFRP
COc1cccc(SCc2noc(C(=O)NCC[NH+](C)C)c2C(=O)NCC[NH+](C)C)c1	ZINC000012476797	562982306	/nfs/dbraw/zinc/98/23/06/562982306.db2.gz	NVACTRNMJRMLFB-UHFFFAOYSA-N	2	0	449.577	1.558	3	0		IDAFRP
C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC[NH3+])C(=O)Nc1cccc2ccccc21)C(C)C	ZINC000064712030	563156679	/nfs/dbraw/zinc/15/66/79/563156679.db2.gz	OTCHBZMTGOCYFY-NDXORKPFSA-N	2	0	441.576	1.751	1	0		IDAFRP
CCCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	ZINC000013606827	562997405	/nfs/dbraw/zinc/99/74/05/562997405.db2.gz	RSEXFRQQJHVYPG-QFIPXVFZSA-N	3	0	433.641	1.719	1	0		IDAFRP
CCOC(=O)C[C@@]1(C(=O)Nc2ccc(C(N)=[NH2+])cc2)CC(c2cccc(C(N)=[NH2+])c2)=NO1	ZINC000027517727	563042533	/nfs/dbraw/zinc/04/25/33/563042533.db2.gz	ZZFOEWPFUKAQPQ-JOCHJYFZSA-N	2	0	436.472	1.710	1	0		IDAFRP
COc1ccc2[nH+]ccc(N3CCN(CC[NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2c1	ZINC000038320549	563097403	/nfs/dbraw/zinc/09/74/03/563097403.db2.gz	XALIIBGWFKQVCJ-UHFFFAOYSA-N	2	0	448.527	1.881	1	0		IDAFRP
CCCC(=O)N1Cc2ccc(O)cc2C[C@@H]1C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	ZINC000013606822	562997372	/nfs/dbraw/zinc/99/73/72/562997372.db2.gz	NNECBHVUDIYMHT-JOCHJYFZSA-N	3	0	447.624	1.260	1	0		IDAFRP
[NH3+][C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCC[NH+]1CCCC1	ZINC000071318413	563162023	/nfs/dbraw/zinc/16/20/23/563162023.db2.gz	IZDWVFLREQYHFQ-VXKWHMMOSA-N	2	0	440.592	1.389	1	0		IDAFRP
CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCOCCC[NH3+]	ZINC000013557598	562993379	/nfs/dbraw/zinc/99/33/79/562993379.db2.gz	QFYHUKFIAHRFNT-OAQYLSRUSA-N	2	0	436.597	1.461	1	0		IDAFRP
O=C(NCCC[NH2+]CCCC[NH2+]CCCNC(=O)c1ccccc1O)c1ccccc1O	ZINC000096935274	563199477	/nfs/dbraw/zinc/19/94/77/563199477.db2.gz	LZAMYBLYNWHXAL-UHFFFAOYSA-N	2	0	442.560	1.997	1	0		IDAFRP
C[NH+](C)CCn1nc2c3c1ccc1c(=O)n(CC[NH+](C)C)c(=O)n(c31)-c1ccc(O)cc1-2	ZINC000006018760	562945862	/nfs/dbraw/zinc/94/58/62/562945862.db2.gz	NVRGTXQKVXKXAN-UHFFFAOYSA-N	2	0	434.500	1.311	1	0		IDAFRP
O=S1CCC[NH2+]CCN(Cc2ccc(C[NH2+]Cc3ccccn3)cc2)CC[NH2+]CCC1	ZINC000022451161	563025582	/nfs/dbraw/zinc/02/55/82/563025582.db2.gz	WMSHQWUDUYNZGN-UHFFFAOYSA-N	3	0	443.661	1.895	1	0		IDAFRP
C[C@@H]([NH3+])C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCC[NH3+])C(=O)Nc1ccccc1	ZINC000027428510	563042319	/nfs/dbraw/zinc/04/23/19/563042319.db2.gz	CDMKWESEIDQQND-QMMLZNLJSA-N	2	0	439.560	1.314	1	0		IDAFRP
CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(-c2ccc(N3C(=N)NC(=[NH2+])NC3(C)C)cc2)cc1	ZINC000029416129	563079986	/nfs/dbraw/zinc/07/99/86/563079986.db2.gz	REDOPWDKPHWBFP-UHFFFAOYSA-N	2	0	432.536	1.725	1	0		IDAFRP
C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCc2ccccc21)C(C)C	ZINC000064708406	563156711	/nfs/dbraw/zinc/15/67/11/563156711.db2.gz	WDMKUTLEJONAPH-FIRPJDEBSA-N	2	0	445.608	1.153	1	0		IDAFRP
C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@H+](CCc2ccc(OC)cc2)C1)C(C)(C)C	ZINC000073389836	563172732	/nfs/dbraw/zinc/17/27/32/563172732.db2.gz	ATHKJBIDRCZNEI-HFSMHLIXSA-N	2	0	432.609	1.957	1	0		IDAFRP
NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2C(N)=O)c(C(N)=O)c1	ZINC000040428669	563103082	/nfs/dbraw/zinc/10/30/82/563103082.db2.gz	AKAGVWKCHFPUMM-UHFFFAOYSA-N	2	0	426.477	1.081	1	0		IDAFRP
CCCC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	ZINC000013835271	563012158	/nfs/dbraw/zinc/01/21/58/563012158.db2.gz	NLDGFJPZWOAGLS-NRFANRHFSA-N	3	0	435.613	1.034	1	0		IDAFRP
CCN(CC)c1nc2c(nc(SCC(=O)NCCC[NH3+])n2CCC[NH+](C)C)c(C)n1	ZINC000028639775	563060104	/nfs/dbraw/zinc/06/01/04/563060104.db2.gz	AGEIWONBDYYJIU-UHFFFAOYSA-N	2	0	436.630	1.490	1	0		IDAFRP
NC(=[NH2+])NCCCC[C@H](NC(=O)C(C[NH3+])(Cc1ccccc1)Cc1ccccc1)C(N)=O	ZINC000045259951	563127672	/nfs/dbraw/zinc/12/76/72/563127672.db2.gz	HKSVEFXANGCETE-FQEVSTJZSA-N	2	0	438.576	1.040	1	0		IDAFRP
C[NH+](C)CCn1nc2c3c1ccc1c3n(c(=O)n(CC[NH+](C)C)c1=O)-c1ccc(N)cc1-2	ZINC000003842139	562939118	/nfs/dbraw/zinc/93/91/18/562939118.db2.gz	RZGGHEGQYNEYLI-UHFFFAOYSA-N	2	0	433.516	1.188	1	0		IDAFRP
CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCC[NH2+]CCC[NH3+]	ZINC000013557602	562993389	/nfs/dbraw/zinc/99/33/89/562993389.db2.gz	PCIHIYSOLRSXBK-OAQYLSRUSA-N	2	0	436.597	1.461	1	0		IDAFRP
[NH3+][C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	ZINC000026947390	563038049	/nfs/dbraw/zinc/03/80/49/563038049.db2.gz	JCIAONMFGLNKAM-SZPZYZBQSA-N	2	0	442.560	1.330	1	0		IDAFRP
CN(CC[NH+](C)C)c1ccc2c3c(nn2CC[NH2+]CCO)-c2c(O)ccc(O)c2C(=O)c31	ZINC000028757796	563063511	/nfs/dbraw/zinc/06/35/11/563063511.db2.gz	XUTBPBPGPWBCNK-UHFFFAOYSA-N	2	0	439.516	1.239	1	0		IDAFRP
O=C(Nc1cccc(-c2nn3c(nc(N4CC[NH2+]CC4)cc3=O)s2)c1)C1CC[NH2+]CC1	ZINC000036381398	563093720	/nfs/dbraw/zinc/09/37/20/563093720.db2.gz	IWAYLWULBCGPNE-UHFFFAOYSA-N	2	0	439.545	1.166	1	0		IDAFRP
Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)NCCCCNC(=O)[C@H]([NH3+])Cc1ccc(O)cc1	ZINC000096300988	563197342	/nfs/dbraw/zinc/19/73/42/563197342.db2.gz	GHFRSFJFEXFNGH-YADHBBJMSA-N	2	0	442.560	1.167	1	0		IDAFRP
Cn1c2ccc(C(C)(C)C(=O)N3CC[NH2+]CC3)cc2nc(Cc2ccc(C(N)=[NH2+])cc2)c1=O	ZINC000012355243	562981359	/nfs/dbraw/zinc/98/13/59/562981359.db2.gz	LRJDUMJCODQEQO-UHFFFAOYSA-N	2	0	446.555	1.518	1	0		IDAFRP
CCCC(=O)NC1(C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])Cc2ccccc2C1	ZINC000013606813	562997379	/nfs/dbraw/zinc/99/73/79/562997379.db2.gz	PLLRWQNLMBFRBQ-UHFFFAOYSA-N	3	0	431.625	1.255	1	0		IDAFRP
C[NH+](C)CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCC[NH+](C)C	ZINC000013660847	562999534	/nfs/dbraw/zinc/99/95/34/562999534.db2.gz	IQVPVXJSPPIANQ-UHFFFAOYSA-N	2	0	437.541	1.689	3	0		IDAFRP
Cc1cnc(CNCc2ccc(CN3CCC[NH2+]CCNCCC[NH2+]CC3)cc2)cn1	ZINC000022875129	563025730	/nfs/dbraw/zinc/02/57/30/563025730.db2.gz	NNODTJWTZJJMFX-UHFFFAOYSA-N	2	0	425.625	1.439	1	0		IDAFRP
C[NH+](C)CCCn1nc2c3c1ccc1c(=O)n(CC[NH+](C)C)c(=O)n(c31)-c1ccc(O)cc1-2	ZINC000027756382	563046850	/nfs/dbraw/zinc/04/68/50/563046850.db2.gz	GPTVMIOMIJTIPF-UHFFFAOYSA-N	2	0	448.527	1.701	1	0		IDAFRP
COc1ccc2nccc(N3CCN(CC[NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2n1	ZINC000045188681	563123128	/nfs/dbraw/zinc/12/31/28/563123128.db2.gz	DGRLVKZWDKWIBJ-UHFFFAOYSA-N	2	0	449.515	1.276	1	0		IDAFRP
Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)NCCCCNC(=O)[C@H]([NH3+])Cc1ccccc1	ZINC000096300987	563197446	/nfs/dbraw/zinc/19/74/46/563197446.db2.gz	HMTQHYZKAYZSKP-YADHBBJMSA-N	2	0	426.561	1.461	1	0		IDAFRP
CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCC[NH2+]CCC[NH3+]	ZINC000013557600	562993412	/nfs/dbraw/zinc/99/34/12/562993412.db2.gz	PCIHIYSOLRSXBK-NRFANRHFSA-N	2	0	436.597	1.461	1	0		IDAFRP
CCCC(=O)N[C@]1(C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])CCc2ccccc2C1	ZINC000013606840	562997389	/nfs/dbraw/zinc/99/73/89/562997389.db2.gz	SZBBKBVEFNNLQZ-RUZDIDTESA-N	3	0	445.652	1.645	1	0		IDAFRP
CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	ZINC000028476349	563055751	/nfs/dbraw/zinc/05/57/51/563055751.db2.gz	DTWANULJDRVTFI-OAQYLSRUSA-N	3	0	435.613	1.034	1	0		IDAFRP
CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(Cc2ccc(N3C(=N)NC(=[NH2+])NC3(C)C)cc2)cc1	ZINC000029414511	563080031	/nfs/dbraw/zinc/08/00/31/563080031.db2.gz	HCOFYJAPURVXIB-UHFFFAOYSA-N	2	0	446.563	1.648	1	0		IDAFRP