smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Oc1ccc(/C=N/NC2=[NH+]CCCCC2)c(O)c1	ZINC000003179422	183266544	/nfs/dbraw/zinc/26/65/44/183266544.db2.gz	RQPWSMAAULZNTD-OQLLNIDSSA-N	1	2	247.298	1.994	1	30		BDEFLO
C#CCCCC[n+]1ccccc1/C=N/O	ZINC000027559344	187255949	/nfs/dbraw/zinc/25/59/49/187255949.db2.gz	QUWADLGXPRXKNF-UHFFFAOYSA-O	1	2	203.265	1.586	1	30		BDEFLO
NC(=[NH2+])NC(=O)c1cc2c(cccc2F)s1	ZINC000028525133	181322364	/nfs/dbraw/zinc/32/23/64/181322364.db2.gz	KLRZZRMJXJDAFP-UHFFFAOYSA-N	1	2	237.259	1.454	1	30		BDEFLO
O=C1Nc2ccccc2C1C=[NH+]CCO	ZINC000101826571	183034860	/nfs/dbraw/zinc/03/48/60/183034860.db2.gz	QVLABDVFFKPPGN-KPKJPENVSA-N	1	2	204.229	1.285	1	30		BDEFLO
C#CCSc1[nH+]cnc2c1cnn2CC=C	ZINC000028895695	187207747	/nfs/dbraw/zinc/20/77/47/187207747.db2.gz	OPYUOHWSVDPRIV-UHFFFAOYSA-N	1	2	230.296	1.738	1	30		BDEFLO
C[C@H]1C[C@@H](S)N[C@@H](C2=NCCCC2)[NH2+]1	ZINC000169356172	177338033	/nfs/dbraw/zinc/33/80/33/177338033.db2.gz	VSEBLOJQMQJIBH-SFGNSQDASA-N	1	2	213.350	1.165	1	30		BDEFLO
C[C@H]1C[C@@H](S)N[C@@H](C2=[NH+]CCCC2)N1	ZINC000169356172	177338031	/nfs/dbraw/zinc/33/80/31/177338031.db2.gz	VSEBLOJQMQJIBH-SFGNSQDASA-N	1	2	213.350	1.165	1	30		BDEFLO
CCOC(=O)N(C)[C@H](C)C#CCn1cc[nH+]c1	ZINC000013823347	170237494	/nfs/dbraw/zinc/23/74/94/170237494.db2.gz	YGWDHIICDQPPEB-LLVKDONJSA-N	1	2	235.287	1.363	1	30		BDEFLO
CCOC(=O)/C(CCC[NH+](CC)CC)=N\O	ZINC000004270058	170182767	/nfs/dbraw/zinc/18/27/67/170182767.db2.gz	KQVWDTXDPAUMDK-BENRWUELSA-N	1	2	230.308	1.502	3	30		BDEFLO
C[C@@H]1C[C@@H](S)N[C@@H](C2=[NH+]CCCC2)N1	ZINC000169356171	176383701	/nfs/dbraw/zinc/38/37/01/176383701.db2.gz	VSEBLOJQMQJIBH-QNSHHTMESA-N	1	2	213.350	1.165	1	30		BDEFLO
C[C@@H]1C[C@@H](S)N[C@@H](C2=NCCCC2)[NH2+]1	ZINC000169356171	176383703	/nfs/dbraw/zinc/38/37/03/176383703.db2.gz	VSEBLOJQMQJIBH-QNSHHTMESA-N	1	2	213.350	1.165	1	30		BDEFLO
C[C@H]1C[C@H](S)N[C@@H](C2=[NH+]CCCC2)N1	ZINC000169356174	177374519	/nfs/dbraw/zinc/37/45/19/177374519.db2.gz	VSEBLOJQMQJIBH-HGNGGELXSA-N	1	2	213.350	1.165	1	30		BDEFLO
C[C@H]1C[C@H](S)N[C@@H](C2=NCCCC2)[NH2+]1	ZINC000169356174	177374520	/nfs/dbraw/zinc/37/45/20/177374520.db2.gz	VSEBLOJQMQJIBH-HGNGGELXSA-N	1	2	213.350	1.165	1	30		BDEFLO
CCNC1=CC2=[NH+][C@H]3N(C)CC[C@@]3(C)C2=CC1=O	ZINC000036427769	170108605	/nfs/dbraw/zinc/10/86/05/170108605.db2.gz	SIGWYIPNNUPKBH-KBPBESRZSA-N	1	2	245.326	1.111	1	30		BDEFLO
C=CCn1ncc2c1nc[nH+]c2SCC#N	ZINC000028895126	188110393	/nfs/dbraw/zinc/11/03/93/188110393.db2.gz	OEXOUDSNOMQVER-UHFFFAOYSA-N	1	2	231.284	1.628	1	30		BDEFLO
COc1ccc(-c2nnc(NC(N)=[NH2+])s2)cc1	ZINC000028010896	175042721	/nfs/dbraw/zinc/04/27/21/175042721.db2.gz	PPJITZBSBWHHCP-UHFFFAOYSA-N	1	2	249.299	1.119	1	30		BDEFLO
C=CCn1ncc2c1nc[nH+]c2SCCO	ZINC000028894713	187371767	/nfs/dbraw/zinc/37/17/67/187371767.db2.gz	CTJAIRLHANTREQ-UHFFFAOYSA-N	1	2	236.300	1.097	1	30		BDEFLO
O=C(Cn1cc[nH+]c1)c1ccc(Cl)cc1	ZINC000002842619	182032731	/nfs/dbraw/zinc/03/27/31/182032731.db2.gz	PWFVNVYRKXDPGV-UHFFFAOYSA-O	1	2	221.667	1.839	3	30		BDEFLO
NC(=[NH2+])NC(=O)c1ccc(-c2cccc(F)c2)o1	ZINC000013642653	181322896	/nfs/dbraw/zinc/32/28/96/181322896.db2.gz	PXQPICNTALESDM-UHFFFAOYSA-N	1	2	247.229	1.499	1	30		BDEFLO
NC(=[NH2+])NC(=O)c1ccc(-c2ccc(F)cc2)o1	ZINC000013642667	181323301	/nfs/dbraw/zinc/32/33/01/181323301.db2.gz	HUQOLJIBUGMBGL-UHFFFAOYSA-N	1	2	247.229	1.499	1	30		BDEFLO
Oc1ccc2[nH]cc(/C=N/NC3=[NH+]CCC3)c2c1	ZINC000013741847	183278267	/nfs/dbraw/zinc/27/82/67/183278267.db2.gz	NKXINOLQOAZMFC-LZYBPNLTSA-N	1	2	242.282	1.989	1	30		BDEFLO
NC(=S)N/[NH+]=C1\CCNc2ccccc21	ZINC000096908471	181318539	/nfs/dbraw/zinc/31/85/39/181318539.db2.gz	JZVSCLATSZWTGL-UKTHLTGXSA-N	1	2	220.301	1.040	1	30		BDEFLO
NC(=[NH2+])NC(=O)c1ccc(-c2ccccc2F)o1	ZINC000013642631	181323346	/nfs/dbraw/zinc/32/33/46/181323346.db2.gz	XKGHCWTUQPLALW-UHFFFAOYSA-N	1	2	247.229	1.499	1	30		BDEFLO
C[C@@H]1CN(C)c2ccccc2NC1=[NH+]N	ZINC000005929753	176280311	/nfs/dbraw/zinc/28/03/11/176280311.db2.gz	WYBXHOWQCVZZQS-MRVPVSSYSA-N	1	2	204.277	1.457	1	30		BDEFLO
C=CC[N@@H+]1CCC=C(c2ncns2)C1	ZINC000103275019	166353218	/nfs/dbraw/zinc/35/32/18/166353218.db2.gz	QEAMGRRNTZXZDZ-UHFFFAOYSA-N	1	2	207.302	1.813	1	30		BDEFLO
C=CC[N@H+]1CCC=C(c2ncns2)C1	ZINC000103275019	166353220	/nfs/dbraw/zinc/35/32/20/166353220.db2.gz	QEAMGRRNTZXZDZ-UHFFFAOYSA-N	1	2	207.302	1.813	1	30		BDEFLO
Cc1ccc(-c2nnc(NC(N)=[NH2+])s2)c(C)c1	ZINC000027998688	178341591	/nfs/dbraw/zinc/34/15/91/178341591.db2.gz	IPBZPRGBJKKCFS-UHFFFAOYSA-N	1	2	247.327	1.727	1	30		BDEFLO
NC(=S)N/[NH+]=C1\CCCc2cc(N)ccc21	ZINC000096908476	181317136	/nfs/dbraw/zinc/31/71/36/181317136.db2.gz	GATAGZVTPIWNNM-GXDHUFHOSA-N	1	2	234.328	1.142	1	30		BDEFLO
NC(=[NH2+])Nc1nc2cc(Cl)c(O)cc2s1	ZINC000084668832	181324383	/nfs/dbraw/zinc/32/43/83/181324383.db2.gz	MEBAUXSCUBCDCQ-UHFFFAOYSA-N	1	2	242.691	1.560	1	30		BDEFLO
CN1CCS/C1=[NH+]\CNC(=O)c1ccccc1	ZINC000027880903	173109363	/nfs/dbraw/zinc/10/93/63/173109363.db2.gz	JHHMVVNOKBCEEO-OWBHPGMISA-N	1	2	249.339	1.409	1	30		BDEFLO
N#Cc1ccc2ccn(-c3cc(N)[nH+]cn3)c2n1	ZINC000095601128	181133234	/nfs/dbraw/zinc/13/32/34/181133234.db2.gz	WKZNRECKZVYTNT-UHFFFAOYSA-N	1	2	236.238	1.269	1	30		BDEFLO
C=CCCNC(=O)OCCCc1c[nH+]c[nH]1	ZINC000071295022	166267469	/nfs/dbraw/zinc/26/74/69/166267469.db2.gz	UGXJCFJERJLZKI-UHFFFAOYSA-N	1	2	223.276	1.645	1	30		BDEFLO
C=CCCNC(=O)OCCCc1c[nH]c[nH+]1	ZINC000071295022	166267471	/nfs/dbraw/zinc/26/74/71/166267471.db2.gz	UGXJCFJERJLZKI-UHFFFAOYSA-N	1	2	223.276	1.645	1	30		BDEFLO
COc1ccccc1-c1nnc(NC(N)=[NH2+])s1	ZINC000027999236	175311870	/nfs/dbraw/zinc/31/18/70/175311870.db2.gz	FSMZYOSQFKTUST-UHFFFAOYSA-N	1	2	249.299	1.119	1	30		BDEFLO
Cc1ccc(-c2nnc(NC(N)=[NH2+])s2)cc1C	ZINC000028014136	178341169	/nfs/dbraw/zinc/34/11/69/178341169.db2.gz	ZLDNAZDNMCNJTQ-UHFFFAOYSA-N	1	2	247.327	1.727	1	30		BDEFLO
COc1cccc(-c2nnc(NC(N)=[NH2+])s2)c1	ZINC000028000369	175237093	/nfs/dbraw/zinc/23/70/93/175237093.db2.gz	SOHACBBAFFHAQK-UHFFFAOYSA-N	1	2	249.299	1.119	1	30		BDEFLO
Cc1cccc(C)c1-c1nnc(NC(N)=[NH2+])s1	ZINC000028019215	179029442	/nfs/dbraw/zinc/02/94/42/179029442.db2.gz	HJWVLOVWMRDMSW-UHFFFAOYSA-N	1	2	247.327	1.727	1	30		BDEFLO
N#Cc1[nH]c(Nc2[nH]c3ccccc3[nH+]2)nc1N	ZINC000073199546	181169788	/nfs/dbraw/zinc/16/97/88/181169788.db2.gz	VEQGBVUPWAMUNT-UHFFFAOYSA-N	1	2	239.242	1.483	1	30		BDEFLO
N#Cc1ccc2ccn(-c3cc(N)[nH+]cn3)c2c1	ZINC000095605795	181133227	/nfs/dbraw/zinc/13/32/27/181133227.db2.gz	SPHUUYHGTSDETH-UHFFFAOYSA-N	1	2	235.250	1.874	1	30		BDEFLO
NC(=[NH2+])NC(=O)c1ccc(-c2ccccc2)o1	ZINC000013642629	181323336	/nfs/dbraw/zinc/32/33/36/181323336.db2.gz	SYROHGCLRGCTIR-UHFFFAOYSA-N	1	2	229.239	1.360	1	30	in-vivo	BDEFLO
C(=N/CCCn1cc[nH+]c1)\c1ccco1	ZINC000103217014	166229679	/nfs/dbraw/zinc/22/96/79/166229679.db2.gz	XYFBQCRHOPYPSO-FMIVXFBMSA-N	1	2	203.245	1.985	1	30		BDEFLO
C=CCN1C(=O)C[NH+]=C1NCc1ccccc1	ZINC000004356110	166350163	/nfs/dbraw/zinc/35/01/63/166350163.db2.gz	FMVCJOUDQXUFFP-UHFFFAOYSA-N	1	2	229.283	1.160	3	30		BDEFLO
CCOC(=O)N(C)[C@@H](C)C#CCn1cc[nH+]c1	ZINC000013823345	170237835	/nfs/dbraw/zinc/23/78/35/170237835.db2.gz	YGWDHIICDQPPEB-NSHDSACASA-N	1	2	235.287	1.363	1	30		BDEFLO