smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)CCCN(CCC[NH+](C)C)S(=O)(=O)c1ccc(Cl)cc1C#N	ZINC000156082273	531713414	/nfs/dbraw/zinc/71/34/14/531713414.db2.gz	OGGNZIXVHHCGAL-UHFFFAOYSA-N	2	0	386.949	2.106	20	30		GEEDRP
[NH2+]=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)N1CCSCC1	ZINC000304743531	647279430	/nfs/dbraw/zinc/27/94/30/647279430.db2.gz	DDJTWHFBGQXEOQ-UHFFFAOYSA-N	2	0	381.977	2.216	20	30		GEEDRP
C=CCOc1c(Br)cc(CN2CC[NH2+]CC[NH2+]CC2)cc1OC	ZINC000904397887	654309264	/nfs/dbraw/zinc/30/92/64/654309264.db2.gz	JVHIIMUDIPDBDR-UHFFFAOYSA-N	2	0	384.318	2.017	20	30		GEEDRP
C#CCN(C)CCC[NH2+]C[C@H](O)COc1ccc(Cl)cc1Br	ZINC000819335061	653749428	/nfs/dbraw/zinc/74/94/28/653749428.db2.gz	QDAYMDWYWBSISU-AWEZNQCLSA-N	2	0	389.721	2.387	20	30		GEEDRP
C[NH+](C)C[C@@H]1CN(Cc2cc(C#N)ccc2Br)C[C@H]1C[NH+](C)C	ZINC000895697927	653846609	/nfs/dbraw/zinc/84/66/09/653846609.db2.gz	BILLRCQHRWVYOY-IAGOWNOFSA-N	2	0	379.346	2.492	20	30		GEEDRP
CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])N[C@H]1COc2cc(F)c(Br)cc21	ZINC000261719848	645596783	/nfs/dbraw/zinc/59/67/83/645596783.db2.gz	NHRSQXQOSQACHZ-YGRLFVJLSA-N	2	0	385.281	2.410	20	30		GEEDRP
C#CCN(C)CCC[NH2+]C[C@@H](O)COc1ccc(Cl)cc1Br	ZINC000819335062	653749443	/nfs/dbraw/zinc/74/94/43/653749443.db2.gz	QDAYMDWYWBSISU-CQSZACIVSA-N	2	0	389.721	2.387	20	30		GEEDRP
C#C[C@H](NC(=O)N(CC[NH+](C)C)CC[NH+](C)C)c1ccc(Br)cc1	ZINC000820616957	653778631	/nfs/dbraw/zinc/77/86/31/653778631.db2.gz	NTYOJCORLOUTAQ-KRWDZBQOSA-N	2	0	395.345	2.258	20	30		GEEDRP
C#CCOc1ccc(Br)cc1C[NH2+]C[C@@H](C)N1CC[NH+](C)CC1	ZINC000105467447	643206669	/nfs/dbraw/zinc/20/66/69/643206669.db2.gz	SJJWHEAYOGFQSR-OAHLLOKOSA-N	2	0	380.330	2.187	20	30		GEEDRP
C=CCOc1c(Br)cc(C[N@H+](C)CCN2CC[NH2+]CC2)cc1OC	ZINC000647493480	651748426	/nfs/dbraw/zinc/74/84/26/651748426.db2.gz	WAFWHUAZVIREIM-UHFFFAOYSA-N	2	0	398.345	2.360	20	30		GEEDRP
C=CCN(CCC(=O)N1CC[NH2+]CC1)Cc1cc(Br)ccc1F	ZINC000262160334	532587042	/nfs/dbraw/zinc/58/70/42/532587042.db2.gz	PUOJIXMILZJRCS-UHFFFAOYSA-N	2	0	384.293	2.398	20	30		GEEDRP
C[NH+](C)CCCN(CCC[NH+](C)C)S(=O)(=O)c1ccc(C#N)c(Cl)c1	ZINC000071988864	205301280	/nfs/dbraw/zinc/30/12/80/205301280.db2.gz	BRSQUSSRSBFSLP-UHFFFAOYSA-N	2	0	386.949	2.106	20	30		GEEDRP
C#C[C@@H](NC(=O)N(CC[NH+](C)C)CC[NH+](C)C)c1ccc(Br)cc1	ZINC000820616958	653778711	/nfs/dbraw/zinc/77/87/11/653778711.db2.gz	NTYOJCORLOUTAQ-QGZVFWFLSA-N	2	0	395.345	2.258	20	30		GEEDRP
C[NH+]=C(NC[C@@H]1CC[N@H+](C)C1)N[C@@H]1CCN(c2ccc(Br)cc2)C1	ZINC000177599059	532176861	/nfs/dbraw/zinc/17/68/61/532176861.db2.gz	JJMFLRKJDNEXME-GOEBONIOSA-N	2	0	394.361	2.145	20	30		GEEDRP
C[NH+]=C(NC[C@@H]1CC[N@H+](C)C1)N[C@H]1CCN(c2ccccc2Br)C1	ZINC000262692846	645641676	/nfs/dbraw/zinc/64/16/76/645641676.db2.gz	AMENRDBCQMTZSF-GJZGRUSLSA-N	2	0	394.361	2.145	20	30		GEEDRP
C=CCSCC[NH2+][C@H](C)c1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1	ZINC000271443251	646207888	/nfs/dbraw/zinc/20/78/88/646207888.db2.gz	GSZGUHUFIQKACV-MRXNPFEDSA-N	2	0	385.599	2.486	20	30		GEEDRP
C[NH+](C)CCCN(CCC[NH+](C)C)S(=O)(=O)c1cccc(Cl)c1C#N	ZINC000156082403	531712356	/nfs/dbraw/zinc/71/23/56/531712356.db2.gz	UKNUATBGIDNGGY-UHFFFAOYSA-N	2	0	386.949	2.106	20	30		GEEDRP
C[NH+](C)CCCN(CCC[NH+](C)C)S(=O)(=O)c1cc(C#N)ccc1Cl	ZINC000186016543	532339553	/nfs/dbraw/zinc/33/95/53/532339553.db2.gz	YUUPWUZXVPXUAO-UHFFFAOYSA-N	2	0	386.949	2.106	20	30		GEEDRP
C[NH+]=C(NC[C@@H]1CCC[N@H+](C)[C@@H]1c1cccs1)NC[C@@]1(O)CCSC1	ZINC000262375903	645629098	/nfs/dbraw/zinc/62/90/98/645629098.db2.gz	JNMIRKBULBWYGX-ZVZYQTTQSA-N	2	0	382.599	2.164	20	30		GEEDRP
C[NH+]1CCC(N2CC[C@H](NC(=O)c3ccc(Br)cc3C#N)C2)CC1	ZINC000590635487	532379155	/nfs/dbraw/zinc/37/91/55/532379155.db2.gz	NYONQTRFZRTMGH-HNNXBMFYSA-N	2	0	391.313	2.219	20	30		GEEDRP
CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cc(Br)c2c(c1)OCCO2	ZINC000261988583	645615001	/nfs/dbraw/zinc/61/50/01/645615001.db2.gz	LAXFXVCQPPSSBZ-CYBMUJFWSA-N	2	0	397.317	2.109	20	30		GEEDRP
C[NH+](C)CCCN(CCC[NH+](C)C)S(=O)(=O)c1ccc(Cl)c(C#N)c1	ZINC000604018228	651506841	/nfs/dbraw/zinc/50/68/41/651506841.db2.gz	SADBGQGZTVDRRI-UHFFFAOYSA-N	2	0	386.949	2.106	20	30		GEEDRP
C=CCSCC[NH2+][C@@H](C)c1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1	ZINC000271443248	646207923	/nfs/dbraw/zinc/20/79/23/646207923.db2.gz	GSZGUHUFIQKACV-INIZCTEOSA-N	2	0	385.599	2.486	20	30		GEEDRP
C[NH+]=C(NC[C@@H]1CCC[N@H+](C)[C@@H]1c1cccs1)NC[C@]1(O)CCSC1	ZINC000262375894	645629155	/nfs/dbraw/zinc/62/91/55/645629155.db2.gz	JNMIRKBULBWYGX-QILLFSRXSA-N	2	0	382.599	2.164	20	30		GEEDRP
C#CCOc1ccc(Br)cc1C[NH2+][C@H](C)CN1CC[NH+](C)CC1	ZINC000106483702	643231832	/nfs/dbraw/zinc/23/18/32/643231832.db2.gz	MGGDJUNZNHCHHN-OAHLLOKOSA-N	2	0	380.330	2.187	20	30		GEEDRP
C[NH+]1CCC(N2CC[C@@H](NC(=O)c3ccc(Br)cc3C#N)C2)CC1	ZINC000590635488	532379185	/nfs/dbraw/zinc/37/91/85/532379185.db2.gz	NYONQTRFZRTMGH-OAHLLOKOSA-N	2	0	391.313	2.219	20	30		GEEDRP
C=CCOc1c(Br)cc(C[NH2+]CCCN2CC[NH2+]CC2)cc1OC	ZINC000414774433	532834928	/nfs/dbraw/zinc/83/49/28/532834928.db2.gz	BFCVRXHVGRVOHJ-UHFFFAOYSA-N	2	0	398.345	2.407	20	30		GEEDRP
C#CCOc1ccc(Br)cc1C[NH2+]C[C@H](C)CN1CC[NH+](C)CC1	ZINC000105440702	643206940	/nfs/dbraw/zinc/20/69/40/643206940.db2.gz	DPXGFFWFDAVAIS-INIZCTEOSA-N	2	0	394.357	2.434	20	30		GEEDRP
C=CCOc1c(Br)cc(CN2CC[NH2+]CC[NH2+]CC2)cc1OCC	ZINC000904397135	654309336	/nfs/dbraw/zinc/30/93/36/654309336.db2.gz	ACCLNDVFEMKUQX-UHFFFAOYSA-N	2	0	398.345	2.407	20	30		GEEDRP
CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])N[C@@H]1COc2cc(F)c(Br)cc21	ZINC000261719844	645596556	/nfs/dbraw/zinc/59/65/56/645596556.db2.gz	NHRSQXQOSQACHZ-IINYFYTJSA-N	2	0	385.281	2.410	20	30		GEEDRP
CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cc(Br)c(OC)c(OC)c1	ZINC000303971734	647278421	/nfs/dbraw/zinc/27/84/21/647278421.db2.gz	DXQJBZUTQQEBTE-ZDUSSCGKSA-N	2	0	399.333	2.355	20	30		GEEDRP
C[NH+](C)CCN(CC[NH+](C)C)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000554519661	651206165	/nfs/dbraw/zinc/20/61/65/651206165.db2.gz	KLJXGPROKOYDRV-UHFFFAOYSA-N	2	0	382.306	2.278	20	30		GEEDRP
C[NH+](C)CCCN(CCC[NH+](C)C)S(=O)(=O)c1ccc(C#N)cc1Cl	ZINC000183373660	532324021	/nfs/dbraw/zinc/32/40/21/532324021.db2.gz	HTAYBIFHVLBQCZ-UHFFFAOYSA-N	2	0	386.949	2.106	20	30		GEEDRP
CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCC(=O)Nc1cc(Br)ccc1C	ZINC000303973109	647278292	/nfs/dbraw/zinc/27/82/92/647278292.db2.gz	GQANNLXHHSIPGP-AWEZNQCLSA-N	2	0	396.333	2.085	20	30		GEEDRP
CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cc(Br)c(OC)c(OC)c1	ZINC000303971733	647278374	/nfs/dbraw/zinc/27/83/74/647278374.db2.gz	DXQJBZUTQQEBTE-CYBMUJFWSA-N	2	0	399.333	2.355	20	30		GEEDRP
C=CCOc1c(Br)cc(C[NH2+]CCN2CC[NH2+]CC2)cc1OC	ZINC000414860203	532835462	/nfs/dbraw/zinc/83/54/62/532835462.db2.gz	BZIGUSKNAYEHFQ-UHFFFAOYSA-N	2	0	384.318	2.017	20	30		GEEDRP
C[NH+]=C(NC[C@@H]1CC[N@H+](C)C1)N[C@H]1CCN(c2ccc(Br)cc2)C1	ZINC000246399915	645482954	/nfs/dbraw/zinc/48/29/54/645482954.db2.gz	JJMFLRKJDNEXME-HOCLYGCPSA-N	2	0	394.361	2.145	20	30		GEEDRP
C[NH+]=C(NC[C@@H]1CC[N@@H+](C2CC2)C1)N(C)Cc1cc(Br)cn1C	ZINC000261698239	645594441	/nfs/dbraw/zinc/59/44/41/645594441.db2.gz	FWELQFKISZOOSE-ZDUSSCGKSA-N	2	0	382.350	2.279	20	30		GEEDRP
CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cn2cc(Br)cc(C)c2n1	ZINC000262361674	645628467	/nfs/dbraw/zinc/62/84/67/645628467.db2.gz	IVZDICSKZQXAEU-HNNXBMFYSA-N	2	0	393.333	2.294	20	30		GEEDRP
CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cc(OC)c(OC)cc1Br	ZINC000303991114	647279321	/nfs/dbraw/zinc/27/93/21/647279321.db2.gz	ZGOZZXCDTKYURZ-CYBMUJFWSA-N	2	0	399.333	2.355	20	30		GEEDRP
C#CCOc1ccc(Br)cc1C[NH2+]C[C@H](C)N1CC[NH+](C)CC1	ZINC000105467445	643207033	/nfs/dbraw/zinc/20/70/33/643207033.db2.gz	SJJWHEAYOGFQSR-HNNXBMFYSA-N	2	0	380.330	2.187	20	30		GEEDRP
CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])N[C@@H]1COc2cc(F)c(Br)cc21	ZINC000261719846	645596589	/nfs/dbraw/zinc/59/65/89/645596589.db2.gz	NHRSQXQOSQACHZ-QMTHXVAHSA-N	2	0	385.281	2.410	20	30		GEEDRP
CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cc2c(c(Br)c1)OCO2	ZINC000261986744	645615047	/nfs/dbraw/zinc/61/50/47/645615047.db2.gz	KEOVHOYFCHEDEF-GFCCVEGCSA-N	2	0	383.290	2.066	20	30		GEEDRP
C[NH+]=C(NC[C@H]1CC[N@@H+](C2CC2)C1)N(C)Cc1cc(Br)cn1C	ZINC000261698234	645594468	/nfs/dbraw/zinc/59/44/68/645594468.db2.gz	FWELQFKISZOOSE-CYBMUJFWSA-N	2	0	382.350	2.279	20	30		GEEDRP
CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cc2c(c(Br)c1)OCO2	ZINC000261986745	645614728	/nfs/dbraw/zinc/61/47/28/645614728.db2.gz	KEOVHOYFCHEDEF-LBPRGKRZSA-N	2	0	383.290	2.066	20	30		GEEDRP
CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCC(=O)Nc1cc(Br)ccc1C	ZINC000303973110	647278334	/nfs/dbraw/zinc/27/83/34/647278334.db2.gz	GQANNLXHHSIPGP-CQSZACIVSA-N	2	0	396.333	2.085	20	30		GEEDRP
COC[C@@H]1C[N@H+](CC2CC2)C[C@]12CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)C2	ZINC001164813614	720070320	/nfs/dbraw/zinc/07/03/20/720070320.db2.gz	UMAUIBYBCRDGHH-CVDCTZTESA-N	2	0	395.551	2.174	20	30		GEEDRP
C=CCOc1c(Br)cc(C[NH2+]CCN2CC[NH2+]CC2)cc1OCC	ZINC000414859423	532835532	/nfs/dbraw/zinc/83/55/32/532835532.db2.gz	AVGVFDCVTMNEIV-UHFFFAOYSA-N	2	0	398.345	2.407	20	30		GEEDRP
C#CCOc1ccc(Br)cc1C[NH2+][C@@H](C)CN1CC[NH+](C)CC1	ZINC000106483699	643232198	/nfs/dbraw/zinc/23/21/98/643232198.db2.gz	MGGDJUNZNHCHHN-HNNXBMFYSA-N	2	0	380.330	2.187	20	30		GEEDRP
C[NH+]=C(NC[C@@H]1CC[N@H+](C)C1)N[C@@H]1CCN(c2ccccc2Br)C1	ZINC000262692852	645641803	/nfs/dbraw/zinc/64/18/03/645641803.db2.gz	AMENRDBCQMTZSF-LSDHHAIUSA-N	2	0	394.361	2.145	20	30		GEEDRP
COC[C@H]1C[N@H+](CC2CC2)C[C@@]12CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)C2	ZINC001164813612	720070960	/nfs/dbraw/zinc/07/09/60/720070960.db2.gz	UMAUIBYBCRDGHH-AUSIDOKSSA-N	2	0	395.551	2.174	20	30		GEEDRP
CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cc(OC)c(OC)cc1Br	ZINC000303991115	647279012	/nfs/dbraw/zinc/27/90/12/647279012.db2.gz	ZGOZZXCDTKYURZ-ZDUSSCGKSA-N	2	0	399.333	2.355	20	30		GEEDRP
C#CCOc1ccc(Br)cc1C[NH2+]C[C@@H](C)CN1CC[NH+](C)CC1	ZINC000105440705	643206883	/nfs/dbraw/zinc/20/68/83/643206883.db2.gz	DPXGFFWFDAVAIS-MRXNPFEDSA-N	2	0	394.357	2.434	20	30		GEEDRP
C[NH+]=C(NCc1cc2c(c(Br)c1)OCO2)N[C@@H]1CCN(C2CC2)C1	ZINC000262776267	645644984	/nfs/dbraw/zinc/64/49/84/645644984.db2.gz	KTEPCCNELGTGSY-GFCCVEGCSA-N	2	0	395.301	2.080	20	30		GEEDRP
COC[C@H]1C[N@H+](CC2CC2)C[C@]12CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)C2	ZINC001164813617	720069987	/nfs/dbraw/zinc/06/99/87/720069987.db2.gz	UMAUIBYBCRDGHH-XXBNENTESA-N	2	0	395.551	2.174	20	30		GEEDRP
C[NH+]=C(NC[C@H]1CC[N@H+](C)C1)N[C@@H]1CCN(c2ccc(Br)cc2)C1	ZINC000177599072	532176469	/nfs/dbraw/zinc/17/64/69/532176469.db2.gz	JJMFLRKJDNEXME-GDBMZVCRSA-N	2	0	394.361	2.145	20	30		GEEDRP
C#CCOc1ccc(Br)cc1C[NH2+]CCCN1CC[NH+](C)CC1	ZINC000102543287	643128937	/nfs/dbraw/zinc/12/89/37/643128937.db2.gz	UBNMCRARPODBHC-UHFFFAOYSA-N	2	0	380.330	2.188	20	30		GEEDRP
CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cn2cc(Br)cc(C)c2n1	ZINC000262361677	645629017	/nfs/dbraw/zinc/62/90/17/645629017.db2.gz	IVZDICSKZQXAEU-OAHLLOKOSA-N	2	0	393.333	2.294	20	30		GEEDRP
C[NH+]=C(NCc1cc2c(c(Br)c1)OCO2)N[C@H]1CCN(C2CC2)C1	ZINC000262776270	645645114	/nfs/dbraw/zinc/64/51/14/645645114.db2.gz	KTEPCCNELGTGSY-LBPRGKRZSA-N	2	0	395.301	2.080	20	30		GEEDRP
COC[C@@H]1C[N@H+](CC2CC2)C[C@@]12CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)C2	ZINC001164813616	720070532	/nfs/dbraw/zinc/07/05/32/720070532.db2.gz	UMAUIBYBCRDGHH-WMZHIEFXSA-N	2	0	395.551	2.174	20	30		GEEDRP
CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])N[C@H]1COc2cc(F)c(Br)cc21	ZINC000261719842	645596811	/nfs/dbraw/zinc/59/68/11/645596811.db2.gz	NHRSQXQOSQACHZ-HZMBPMFUSA-N	2	0	385.281	2.410	20	30		GEEDRP
CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cc(Br)c2c(c1)OCCO2	ZINC000261988587	645614866	/nfs/dbraw/zinc/61/48/66/645614866.db2.gz	LAXFXVCQPPSSBZ-ZDUSSCGKSA-N	2	0	397.317	2.109	20	30		GEEDRP