smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccnn3)CCC1CC2)(c1ccccc1)[NH+]1CCCCC1	ZINC000073160833	717133671	/nfs/dbraw/zinc/13/36/71/717133671.db2.gz	RIMUVXFPXPFFCV-JDSZFFLXSA-O	2	2	478.617	2.969	1	30		JFEFLP
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cnccn3)CCC1CC2)(c1ccccc1)[NH+]1CCCCC1	ZINC000073162055	717134082	/nfs/dbraw/zinc/13/40/82/717134082.db2.gz	HBESSADZMVANJT-JDSZFFLXSA-O	2	2	478.617	2.969	1	30		JFEFLP
[NH2+]=C(NN=Cc1ccc(-c2cn3cc(C=NNC(=[NH2+])N4CCCC4)ccc3n2)cc1)N1CCCC1	ZINC000027436400	563044199	/nfs/dbraw/zinc/04/41/99/563044199.db2.gz	BDDYXBOSPRPLRF-UHFFFAOYSA-N	2	2	470.585	2.909	1	30		JFEFLP
CC/C(=[NH+]\c1ccc2nc(N3CC[NH+](C)CC3)c(N3CC[NH+](C)CC3)nc2c1)N(CC)CC	ZINC000053151338	563205067	/nfs/dbraw/zinc/20/50/67/563205067.db2.gz	JZPKPNRCXLNHNB-WNAAXNPUSA-N	3	2	452.651	2.915	1	30		JFEFLP
COc1ccc2ncc(F)c([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5c(c(C#N)c4)OCC5)CC3)c2n1	ZINC000045167108	563172982	/nfs/dbraw/zinc/17/29/82/563172982.db2.gz	HVFIFDITXVRSON-QFIPXVFZSA-N	2	2	477.540	2.872	1	30		JFEFLP
NC(=S)N/N=C/c1ccc(O)c(C[NH+]2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)c1O	ZINC000014980202	563011102	/nfs/dbraw/zinc/01/11/02/563011102.db2.gz	SWLAWRRWOKPHSQ-RPPGKUMJSA-N	2	2	470.986	2.789	1	30		JFEFLP
CC/C(=[NH+]\c1cc(Cl)cc2nc(N3CC[NH+](C)CC3)c(N3CC[NH+](C)CC3)nc21)N(C)C	ZINC000026172791	563023460	/nfs/dbraw/zinc/02/34/60/563023460.db2.gz	XJLLYCBIPMSOAH-LKUDQCMESA-N	3	2	459.042	2.788	1	30		JFEFLP
CC/C(=N\c1cc(Cl)cc2nc(N3CC[NH+](C)CC3)c(N3CC[NH+](C)CC3)nc12)N(C)C	ZINC000026172791	563023461	/nfs/dbraw/zinc/02/34/61/563023461.db2.gz	XJLLYCBIPMSOAH-LKUDQCMESA-N	2	2	459.042	2.788	1	30		JFEFLP
COc1ccc2ncc(F)c(CC[N@@H+]3CC[C@H]([NH2+]Cc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)c2c1	ZINC000045334794	563189601	/nfs/dbraw/zinc/18/96/01/563189601.db2.gz	BNNMDKYHPHMEMU-LOSJGSFVSA-N	2	2	492.551	2.793	1	30		JFEFLP
COc1ccc2ncc(F)c(CC[N@H+]3CC[C@H]([NH2+]Cc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)c2c1	ZINC000045334794	563189603	/nfs/dbraw/zinc/18/96/03/563189603.db2.gz	BNNMDKYHPHMEMU-LOSJGSFVSA-N	2	2	492.551	2.793	1	30		JFEFLP
c1ccc2c(c1)c(CCCN=NC1=[NH+]CCN1)c1ccccc1c2CCCN=NC1=[NH+]CCN1	ZINC000027559012	563046658	/nfs/dbraw/zinc/04/66/58/563046658.db2.gz	WJYWTOXJVLFKBO-GCFMLEDASA-N	2	2	454.582	2.927	1	30		JFEFLP
Clc1cccc2c1[C@@H](C=N[NH+]=C1NCCN1)c1cccc(Cl)c1[C@H]2CN=NC1=[NH+]CCN1	ZINC000027560576	563046824	/nfs/dbraw/zinc/04/68/24/563046824.db2.gz	IQMPJXZVNRRXRS-LVRQPIMZSA-N	2	2	469.380	2.640	1	30		JFEFLP
Clc1cccc2c1[C@@H](CN=NC1=[NH+]CCN1)c1cccc(Cl)c1[C@H]2CN=NC1=[NH+]CCN1	ZINC000027560576	563046825	/nfs/dbraw/zinc/04/68/25/563046825.db2.gz	IQMPJXZVNRRXRS-LVRQPIMZSA-N	2	2	469.380	2.640	1	30		JFEFLP
CCSc1ncccc1C(=O)N1CC[C@H]([NH2+]Cc2c[nH+]cn2Cc2ccc(C#N)cc2)C1=O	ZINC000034013801	563111662	/nfs/dbraw/zinc/11/16/62/563111662.db2.gz	BMZVUMSBUURNOU-NRFANRHFSA-N	2	2	460.563	2.841	1	30		JFEFLP
Clc1cccc2c1[C@H](C=N[NH+]=C1NCCN1)c1cccc(Cl)c1[C@@H]2CN=NC1=[NH+]CCN1	ZINC000027560569	563046871	/nfs/dbraw/zinc/04/68/71/563046871.db2.gz	IQMPJXZVNRRXRS-VYOOBRHKSA-N	2	2	469.380	2.640	1	30		JFEFLP
Clc1cccc2c1[C@H](CN=NC1=[NH+]CCN1)c1cccc(Cl)c1[C@@H]2CN=NC1=[NH+]CCN1	ZINC000027560569	563046872	/nfs/dbraw/zinc/04/68/72/563046872.db2.gz	IQMPJXZVNRRXRS-VYOOBRHKSA-N	2	2	469.380	2.640	1	30		JFEFLP
CCSc1ncccc1C(=O)N1CC[C@@H]([NH2+]Cc2c[nH+]cn2Cc2ccc(C#N)cc2)C1=O	ZINC000040979487	563162359	/nfs/dbraw/zinc/16/23/59/563162359.db2.gz	BMZVUMSBUURNOU-OAQYLSRUSA-N	2	2	460.563	2.841	1	30		JFEFLP
Cn1c[nH+]cc1CN1C[C@@H](N(Cc2ccccc2F)C(=O)C[NH+](C)C)Cc2cc(C#N)ccc21	ZINC000028815965	563079415	/nfs/dbraw/zinc/07/94/15/563079415.db2.gz	AMNTXJWKKHCZTE-QFIPXVFZSA-N	2	2	460.557	2.953	1	30		JFEFLP
C[NH+](C)CCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH+]c[nH]2)C[C@H]1Cc1ccccc1	ZINC000013813417	562995993	/nfs/dbraw/zinc/99/59/93/562995993.db2.gz	HMTOSAULPVTKEX-XMMPIXPASA-N	2	2	478.622	2.606	1	30		JFEFLP
C[NH+](C)CCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]c[nH+]2)C[C@H]1Cc1ccccc1	ZINC000013813417	562995995	/nfs/dbraw/zinc/99/59/95/562995995.db2.gz	HMTOSAULPVTKEX-XMMPIXPASA-N	2	2	478.622	2.606	1	30		JFEFLP
C[NH+]1CCN(c2nnnc3c4cc(C#N)c(N5CC[NH+](Cc6ccccc6)CC5)nc4sc32)CC1	ZINC000027524499	563045394	/nfs/dbraw/zinc/04/53/94/563045394.db2.gz	LEQKEVKQDWXTAW-UHFFFAOYSA-N	2	2	485.621	2.580	1	30		JFEFLP
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccncn3)CCC1CC2)(c1ccccc1)[NH+]1CCCCC1	ZINC000073160830	717133818	/nfs/dbraw/zinc/13/38/18/717133818.db2.gz	BDPZTHDWQYMKRB-JDSZFFLXSA-O	2	2	478.617	2.969	1	30		JFEFLP
Nc1[nH+]ccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#CC[NH3+]	ZINC000040979989	563162409	/nfs/dbraw/zinc/16/24/09/563162409.db2.gz	NDRBDNKFYLWQEU-UHFFFAOYSA-N	2	2	451.433	2.935	1	30		JFEFLP
COc1ccc2ncc(C#N)c(CC[NH+]3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2n1	ZINC000045302942	563186950	/nfs/dbraw/zinc/18/69/50/563186950.db2.gz	DDWWEIKSGZBNMN-UHFFFAOYSA-N	2	2	489.605	2.746	1	30		JFEFLP
O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=[NH+]\OCCN1CC[NH2+]CC1	ZINC000040956135	563160874	/nfs/dbraw/zinc/16/08/74/563160874.db2.gz	HJVDQPRJANOXIX-IVGNLCKYSA-N	2	2	468.355	2.864	1	30		JFEFLP
Cn1c[nH+]cc1CN1C[C@H](N(Cc2ccccc2F)C(=O)C[NH+](C)C)Cc2cc(C#N)ccc21	ZINC000028815967	563079479	/nfs/dbraw/zinc/07/94/79/563079479.db2.gz	AMNTXJWKKHCZTE-JOCHJYFZSA-N	2	2	460.557	2.953	1	30		JFEFLP