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@@H]([NH2+]CCC[N@H+]1CCC[C@@H](C(N)=O)C1)c1cc(Br)ccc1O	ZINC000756548138	652500551	/nfs/dbraw/zinc/50/05/51/652500551.db2.gz	IWHMQHNMTQJYEO-CHWSQXEVSA-N	2	1	384.318	2.393	20	10		GECDMP
C[C@H]([NH2+]CCC[N@H+]1CCC[C@@H](C(N)=O)C1)c1cc(Br)ccc1O	ZINC000756548140	652500780	/nfs/dbraw/zinc/50/07/80/652500780.db2.gz	IWHMQHNMTQJYEO-QWHCGFSZSA-N	2	1	384.318	2.393	20	10		GECDMP
C[C@@H](Cn1cc(Br)ccc1=O)NC[C@@H]([NH3+])c1ccc(N(C)C)cc1	ZINC000817939232	653722877	/nfs/dbraw/zinc/72/28/77/653722877.db2.gz	AONTUUBUVVJWPW-SUMWQHHRSA-N	2	1	393.329	2.355	20	10		GECDMP
COc1cc(Br)cc(C[NH2+]CCN2CC[N@@H+](C)C(C)(C)C2)c1O	ZINC000799346039	654093213	/nfs/dbraw/zinc/09/32/13/654093213.db2.gz	UHKQYWQAPYIPRQ-UHFFFAOYSA-N	2	1	386.334	2.279	20	10		GECDMP
C[NH+](C)CCNC(=O)C1CC[NH+](Cc2cccc(Br)c2O)CC1	ZINC000092615742	643072476	/nfs/dbraw/zinc/07/24/76/643072476.db2.gz	ISDVAFAEWWZEJE-UHFFFAOYSA-N	2	1	384.318	2.045	20	10		GECDMP
O=C(C[NH2+]Cc1cccc(Br)c1O)NCC[NH+]1CCCCCC1	ZINC000816620654	653689035	/nfs/dbraw/zinc/68/90/35/653689035.db2.gz	FFMLDKHQWVQYQC-UHFFFAOYSA-N	2	1	384.318	2.237	20	10		GECDMP
Cc1cc(Br)c(O)c(C[NH2+]C[C@H](N2CC[NH2+]CC2)C(F)(F)F)c1	ZINC000841070483	653705787	/nfs/dbraw/zinc/70/57/87/653705787.db2.gz	ODMQPTFUCFQQAE-ZDUSSCGKSA-N	2	1	396.251	2.389	20	10		GECDMP
C[C@H](Cn1cc(Br)ccc1=O)NC[C@@H]([NH3+])c1ccc(N(C)C)cc1	ZINC000817939226	653722891	/nfs/dbraw/zinc/72/28/91/653722891.db2.gz	AONTUUBUVVJWPW-CXAGYDPISA-N	2	1	393.329	2.355	20	10		GECDMP
C[N@@H+](Cc1ccc(N2CC[NH+](C)CC2)cc1)Cc1cccc(-c2nn[nH]n2)c1	ZINC000826038347	608581055	/nfs/dbraw/zinc/58/10/55/608581055.db2.gz	KRCJUXLCOPDNTG-UHFFFAOYSA-N	2	1	377.496	2.251	20	10		GECDMP
C[C@H]([NH2+]CCC[N@H+]1CCC[C@H](C(N)=O)C1)c1cc(Br)ccc1O	ZINC000756548141	652500624	/nfs/dbraw/zinc/50/06/24/652500624.db2.gz	IWHMQHNMTQJYEO-STQMWFEESA-N	2	1	384.318	2.393	20	10		GECDMP
C[C@@H](Cn1cc(Br)ccc1=O)NC[C@H]([NH3+])c1ccc(N(C)C)cc1	ZINC000817939231	653722907	/nfs/dbraw/zinc/72/29/07/653722907.db2.gz	AONTUUBUVVJWPW-GUYCJALGSA-N	2	1	393.329	2.355	20	10		GECDMP
O=C(NC[C@@H]1CCC[N@@H+](Cc2cccc(Br)c2O)C1)[C@@H]1CCC[NH2+]1	ZINC000843058240	653778319	/nfs/dbraw/zinc/77/83/19/653778319.db2.gz	QGHFYNZXWHTNOC-BBRMVZONSA-N	2	1	396.329	2.235	20	10		GECDMP
O=C(NC[C@@H]1CCC[N@H+](Cc2cccc(Br)c2O)C1)[C@@H]1CCC[NH2+]1	ZINC000843058240	653778322	/nfs/dbraw/zinc/77/83/22/653778322.db2.gz	QGHFYNZXWHTNOC-BBRMVZONSA-N	2	1	396.329	2.235	20	10		GECDMP
COC(=O)[C@]12C[C@H]([NH3+])C[C@H]1C[N@H+](Cc1cc(C)cc(Br)c1O)C2	ZINC000903977740	654293948	/nfs/dbraw/zinc/29/39/48/654293948.db2.gz	YCFSTQHVWMEEIP-AHIWAGSCSA-N	2	1	383.286	2.175	20	10		GECDMP
COC(=O)[C@]12C[C@H]([NH3+])C[C@H]1C[N@@H+](Cc1cc(C)cc(Br)c1O)C2	ZINC000903977740	654293954	/nfs/dbraw/zinc/29/39/54/654293954.db2.gz	YCFSTQHVWMEEIP-AHIWAGSCSA-N	2	1	383.286	2.175	20	10		GECDMP
O=C(NC[C@@H]1CCC[N@H+](Cc2cc(Br)ccc2O)C1)[C@@H]1CCC[NH2+]1	ZINC000325924214	647304171	/nfs/dbraw/zinc/30/41/71/647304171.db2.gz	RTXSMFGRGVVSBA-BBRMVZONSA-N	2	1	396.329	2.235	20	10		GECDMP
O=C(NC[C@H]1CCC[N@@H+](Cc2cccc(Br)c2O)C1)[C@H]1CCC[NH2+]1	ZINC000843058242	653778353	/nfs/dbraw/zinc/77/83/53/653778353.db2.gz	QGHFYNZXWHTNOC-CZUORRHYSA-N	2	1	396.329	2.235	20	10		GECDMP
O=C(NC[C@H]1CCC[N@H+](Cc2cccc(Br)c2O)C1)[C@H]1CCC[NH2+]1	ZINC000843058242	653778354	/nfs/dbraw/zinc/77/83/54/653778354.db2.gz	QGHFYNZXWHTNOC-CZUORRHYSA-N	2	1	396.329	2.235	20	10		GECDMP
COc1cc(Br)cc(C[N@H+]2C[C@@H](C[NH3+])C3(C2)CCOCC3)c1O	ZINC000843125048	653780160	/nfs/dbraw/zinc/78/01/60/653780160.db2.gz	MLQVNFVHTAEPGF-CYBMUJFWSA-N	2	1	385.302	2.351	20	10		GECDMP
O=C(NC[C@H]1CCC[N@H+](Cc2cc(Br)ccc2O)C1)[C@@H]1CCC[NH2+]1	ZINC000325924216	647303792	/nfs/dbraw/zinc/30/37/92/647303792.db2.gz	RTXSMFGRGVVSBA-CJNGLKHVSA-N	2	1	396.329	2.235	20	10		GECDMP
O=C(NC[C@H]1CCC[N@@H+](Cc2cccc(Br)c2O)C1)[C@@H]1CCC[NH2+]1	ZINC000843058241	653778409	/nfs/dbraw/zinc/77/84/09/653778409.db2.gz	QGHFYNZXWHTNOC-CJNGLKHVSA-N	2	1	396.329	2.235	20	10		GECDMP
O=C(NC[C@H]1CCC[N@H+](Cc2cccc(Br)c2O)C1)[C@@H]1CCC[NH2+]1	ZINC000843058241	653778410	/nfs/dbraw/zinc/77/84/10/653778410.db2.gz	QGHFYNZXWHTNOC-CJNGLKHVSA-N	2	1	396.329	2.235	20	10		GECDMP
Cc1cc(Br)c(O)c(C[N@@H+]2CCCC[C@H]2CNC(=O)CC[NH3+])c1	ZINC000843122352	653780166	/nfs/dbraw/zinc/78/01/66/653780166.db2.gz	QVSJFANGUQCWEE-AWEZNQCLSA-N	2	1	384.318	2.283	20	10		GECDMP
Cc1cc(Br)c(O)c(C[N@H+]2CCCC[C@H]2CNC(=O)CC[NH3+])c1	ZINC000843122352	653780167	/nfs/dbraw/zinc/78/01/67/653780167.db2.gz	QVSJFANGUQCWEE-AWEZNQCLSA-N	2	1	384.318	2.283	20	10		GECDMP
CN(C)c1ccc([C@H]([NH3+])CNC(=O)[C@H]([NH3+])c2ccccc2Br)cc1	ZINC000852791981	654260849	/nfs/dbraw/zinc/26/08/49/654260849.db2.gz	OLLMNTUZXCTZDK-IAGOWNOFSA-N	2	1	391.313	2.331	20	10		GECDMP
Oc1c(Br)cccc1C[NH2+]C[C@H](N1CC[NH2+]CC1)C(F)(F)F	ZINC000841071437	653705969	/nfs/dbraw/zinc/70/59/69/653705969.db2.gz	XGGVBBYRLOLNRK-LBPRGKRZSA-N	2	1	382.224	2.080	20	10		GECDMP
COc1cc(Br)cc(C[N@H+]2CCC[C@H](n3cc(C[NH3+])nn3)C2)c1O	ZINC000841099984	653706275	/nfs/dbraw/zinc/70/62/75/653706275.db2.gz	RDVSBQKBVLUFOX-AWEZNQCLSA-N	2	1	396.289	2.051	20	10		GECDMP
Oc1c(Br)cccc1C[NH2+]C[C@@H](N1CC[NH2+]CC1)C(F)(F)F	ZINC000841071436	653705779	/nfs/dbraw/zinc/70/57/79/653705779.db2.gz	XGGVBBYRLOLNRK-GFCCVEGCSA-N	2	1	382.224	2.080	20	10		GECDMP
Cc1cc(Br)c(O)c(C[N@@H+]2CCC[C@@H](C(=O)N3CC[NH2+]CC3)C2)c1	ZINC000843047063	653777920	/nfs/dbraw/zinc/77/79/20/653777920.db2.gz	MUHNDCLOOIAVNM-CQSZACIVSA-N	2	1	396.329	2.107	20	10		GECDMP
Cc1cc(Br)c(O)c(C[N@H+]2CCC[C@@H](C(=O)N3CC[NH2+]CC3)C2)c1	ZINC000843047063	653777921	/nfs/dbraw/zinc/77/79/21/653777921.db2.gz	MUHNDCLOOIAVNM-CQSZACIVSA-N	2	1	396.329	2.107	20	10		GECDMP
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)NCCCSc1nccs1	ZINC000154688042	644059131	/nfs/dbraw/zinc/05/91/31/644059131.db2.gz	NRVQTAKBXMTDGR-UHFFFAOYSA-N	2	1	385.603	2.293	20	10		GECDMP
CN(C)c1ccc([C@H]([NH3+])CNC(=O)[C@@H]([NH3+])c2ccccc2Br)cc1	ZINC000852791983	654260752	/nfs/dbraw/zinc/26/07/52/654260752.db2.gz	OLLMNTUZXCTZDK-SJORKVTESA-N	2	1	391.313	2.331	20	10		GECDMP
CC[N@H+](Cc1cc(Br)ccc1O)C[C@H]1CCCN(C(=O)C[NH3+])C1	ZINC000841009101	653704870	/nfs/dbraw/zinc/70/48/70/653704870.db2.gz	HWWNGXAZCISEQC-CYBMUJFWSA-N	2	1	384.318	2.174	20	10		GECDMP
CC[N@H+](CCC(=O)N1CC[NH+](C)CC1)Cc1cc(Br)ccc1O	ZINC000801518845	654199607	/nfs/dbraw/zinc/19/96/07/654199607.db2.gz	WDEQJNUWYLPYAM-UHFFFAOYSA-N	2	1	384.318	2.141	20	10		GECDMP
CC[N@@H+](CCC(=O)N1CC[NH+](C)CC1)Cc1cc(Br)ccc1O	ZINC000801518845	654199612	/nfs/dbraw/zinc/19/96/12/654199612.db2.gz	WDEQJNUWYLPYAM-UHFFFAOYSA-N	2	1	384.318	2.141	20	10		GECDMP
Cc1cc(Br)cc(C[N@H+]2CCC[C@@H](C(=O)N3CC[NH2+]CC3)C2)c1O	ZINC000843046744	653777881	/nfs/dbraw/zinc/77/78/81/653777881.db2.gz	AHGPNIJEFPIPLE-CQSZACIVSA-N	2	1	396.329	2.107	20	10		GECDMP
COc1cc(Br)cc(C[N@@H+](C)CCCN2CC[NH+](C)CC2)c1O	ZINC000809743661	653292921	/nfs/dbraw/zinc/29/29/21/653292921.db2.gz	ZCCKSMGUHWFGLV-UHFFFAOYSA-N	2	1	386.334	2.233	20	10		GECDMP
COc1cc(Br)cc(C[N@@H+](C)CCCN(C)CC[NH+](C)C)c1O	ZINC000809787831	653295760	/nfs/dbraw/zinc/29/57/60/653295760.db2.gz	KIAZXLNFHNPYPK-UHFFFAOYSA-N	2	1	388.350	2.479	20	10		GECDMP
Cc1cc(Br)cc(C[N@H+]2CCC[C@H](n3cc(C[NH3+])nn3)C2)c1O	ZINC000841099323	653706327	/nfs/dbraw/zinc/70/63/27/653706327.db2.gz	IDTVHXDDCVURPW-HNNXBMFYSA-N	2	1	380.290	2.350	20	10		GECDMP
O=C(NC[C@H]1CCC[N@H+](Cc2cc(Br)ccc2O)C1)[C@H]1CCC[NH2+]1	ZINC000325924218	647303996	/nfs/dbraw/zinc/30/39/96/647303996.db2.gz	RTXSMFGRGVVSBA-CZUORRHYSA-N	2	1	396.329	2.235	20	10		GECDMP
C[NH+]1CCN(c2ccc(C[NH2+]Cc3cnc(Br)cn3)cc2)CC1	ZINC000895408892	653833220	/nfs/dbraw/zinc/83/32/20/653833220.db2.gz	MYDPTLOURITTTR-UHFFFAOYSA-N	2	1	376.302	2.281	20	10		GECDMP
C[N@H+](Cc1ccc(-c2nn[nH]n2)cc1)Cc1ccc(N2CC[NH+](C)CC2)cc1	ZINC000826038316	608580526	/nfs/dbraw/zinc/58/05/26/608580526.db2.gz	JMAIAZKNNMCKOT-UHFFFAOYSA-N	2	1	377.496	2.251	20	10		GECDMP
Cn1ncc(Br)c1C[NH2+]Cc1ccc(N2CC[NH+](C)CC2)cc1	ZINC000865681219	653771833	/nfs/dbraw/zinc/77/18/33/653771833.db2.gz	TZJVELUBOKFQSD-UHFFFAOYSA-N	2	1	378.318	2.224	20	10		GECDMP
Cc1cc(Br)cc(C[N@H+]2CCCC[C@@H]2CNC(=O)CC[NH3+])c1O	ZINC000843122257	653780008	/nfs/dbraw/zinc/78/00/08/653780008.db2.gz	PSWYQXYLKVCQII-OAHLLOKOSA-N	2	1	384.318	2.283	20	10		GECDMP
Cc1cc(Br)c(O)c(C[N@@H+]2CCC[C@H](C(=O)N3CC[NH2+]CC3)C2)c1	ZINC000843047062	653777778	/nfs/dbraw/zinc/77/77/78/653777778.db2.gz	MUHNDCLOOIAVNM-AWEZNQCLSA-N	2	1	396.329	2.107	20	10		GECDMP
Cc1cc(Br)c(O)c(C[N@H+]2CCC[C@H](C(=O)N3CC[NH2+]CC3)C2)c1	ZINC000843047062	653777781	/nfs/dbraw/zinc/77/77/81/653777781.db2.gz	MUHNDCLOOIAVNM-AWEZNQCLSA-N	2	1	396.329	2.107	20	10		GECDMP
O=C(NC[C@@H]1CCC[N@@H+](Cc2cccc(Br)c2O)C1)[C@H]1CCC[NH2+]1	ZINC000843058243	653778258	/nfs/dbraw/zinc/77/82/58/653778258.db2.gz	QGHFYNZXWHTNOC-XJKSGUPXSA-N	2	1	396.329	2.235	20	10		GECDMP
O=C(NC[C@@H]1CCC[N@H+](Cc2cccc(Br)c2O)C1)[C@H]1CCC[NH2+]1	ZINC000843058243	653778260	/nfs/dbraw/zinc/77/82/60/653778260.db2.gz	QGHFYNZXWHTNOC-XJKSGUPXSA-N	2	1	396.329	2.235	20	10		GECDMP
Cc1cc(Br)c(O)c(C[N@@H+]2CCCC[C@@H]2CNC(=O)CC[NH3+])c1	ZINC000843122355	653780187	/nfs/dbraw/zinc/78/01/87/653780187.db2.gz	QVSJFANGUQCWEE-CQSZACIVSA-N	2	1	384.318	2.283	20	10		GECDMP
Cc1cc(Br)c(O)c(C[N@H+]2CCCC[C@@H]2CNC(=O)CC[NH3+])c1	ZINC000843122355	653780189	/nfs/dbraw/zinc/78/01/89/653780189.db2.gz	QVSJFANGUQCWEE-CQSZACIVSA-N	2	1	384.318	2.283	20	10		GECDMP
CN(C)c1ccc([C@@H]([NH3+])CNC(=O)[C@@H]([NH3+])c2ccccc2Br)cc1	ZINC000852791982	654260910	/nfs/dbraw/zinc/26/09/10/654260910.db2.gz	OLLMNTUZXCTZDK-IRXDYDNUSA-N	2	1	391.313	2.331	20	10		GECDMP
Cc1cc(Br)cc(C[N@H+]2CCC[C@@H](n3cc(C[NH3+])nn3)C2)c1O	ZINC000841099324	653706341	/nfs/dbraw/zinc/70/63/41/653706341.db2.gz	IDTVHXDDCVURPW-OAHLLOKOSA-N	2	1	380.290	2.350	20	10		GECDMP
Cc1cc(Br)cc(C[N@H+]2CCC[C@H](C(=O)N3CC[NH2+]CC3)C2)c1O	ZINC000843046741	653777731	/nfs/dbraw/zinc/77/77/31/653777731.db2.gz	AHGPNIJEFPIPLE-AWEZNQCLSA-N	2	1	396.329	2.107	20	10		GECDMP
CN(C)c1ccc([C@@H]([NH3+])CNC(=O)[C@H]([NH3+])c2ccccc2Br)cc1	ZINC000852791980	654260681	/nfs/dbraw/zinc/26/06/81/654260681.db2.gz	OLLMNTUZXCTZDK-DLBZAZTESA-N	2	1	391.313	2.331	20	10		GECDMP
Cc1cc(Br)c(O)c(C[NH+]2CCC(C(=O)NCC[NH+](C)C)CC2)c1	ZINC000781900670	653651476	/nfs/dbraw/zinc/65/14/76/653651476.db2.gz	KHQABHYZSPINCK-UHFFFAOYSA-N	2	1	398.345	2.353	20	10		GECDMP
COc1cc(Br)cc(C[N@H+]2CCC[C@@H](n3cc(C[NH3+])nn3)C2)c1O	ZINC000841099987	653706320	/nfs/dbraw/zinc/70/63/20/653706320.db2.gz	RDVSBQKBVLUFOX-CQSZACIVSA-N	2	1	396.289	2.051	20	10		GECDMP
Cc1cc(Br)c(O)c(C[NH2+]C[C@@H](N2CC[NH2+]CC2)C(F)(F)F)c1	ZINC000841070482	653705708	/nfs/dbraw/zinc/70/57/08/653705708.db2.gz	ODMQPTFUCFQQAE-CYBMUJFWSA-N	2	1	396.251	2.389	20	10		GECDMP
COc1cc(Br)cc(C[NH2+]C2CCC([NH+]3CCNCC3)CC2)c1O	ZINC000841087367	653706144	/nfs/dbraw/zinc/70/61/44/653706144.db2.gz	LVAIFVLFKJYAJW-UHFFFAOYSA-N	2	1	398.345	2.469	20	10		GECDMP
Cn1cc(C[NH2+]Cc2ccc(N3CC[NH+](C)CC3)cc2)c(Br)n1	ZINC000883282718	653833454	/nfs/dbraw/zinc/83/34/54/653833454.db2.gz	BZBDITJNSVLYRY-UHFFFAOYSA-N	2	1	378.318	2.224	20	10		GECDMP
C[C@@H]([NH2+]CCC[N@H+]1CCC[C@H](C(N)=O)C1)c1cc(Br)ccc1O	ZINC000756548139	652500795	/nfs/dbraw/zinc/50/07/95/652500795.db2.gz	IWHMQHNMTQJYEO-OLZOCXBDSA-N	2	1	384.318	2.393	20	10		GECDMP
CC[N@@H+](CC(=O)NC1CC[NH+](C)CC1)Cc1cc(Br)ccc1O	ZINC000878152503	653630263	/nfs/dbraw/zinc/63/02/63/653630263.db2.gz	IHZWBYMSUQJWLL-UHFFFAOYSA-N	2	1	384.318	2.187	20	10		GECDMP
COc1cc(Br)cc(C[NH2+]CCCN2CCC[N@@H+](C)CC2)c1O	ZINC000729684833	651574466	/nfs/dbraw/zinc/57/44/66/651574466.db2.gz	XMUAKIHGHHZUDH-UHFFFAOYSA-N	2	1	386.334	2.281	20	10		GECDMP
CC[N@H+](Cc1cc(Br)ccc1O)C[C@@H]1CCCN(C(=O)C[NH3+])C1	ZINC000841009102	653704927	/nfs/dbraw/zinc/70/49/27/653704927.db2.gz	HWWNGXAZCISEQC-ZDUSSCGKSA-N	2	1	384.318	2.174	20	10		GECDMP
C[C@H](Cn1cc(Br)ccc1=O)NC[C@H]([NH3+])c1ccc(N(C)C)cc1	ZINC000817939228	653722924	/nfs/dbraw/zinc/72/29/24/653722924.db2.gz	AONTUUBUVVJWPW-DYVFJYSZSA-N	2	1	393.329	2.355	20	10		GECDMP
Cc1cc(Br)cc(C[N@H+]2CCCC[C@H]2CNC(=O)CC[NH3+])c1O	ZINC000843122254	653780036	/nfs/dbraw/zinc/78/00/36/653780036.db2.gz	PSWYQXYLKVCQII-HNNXBMFYSA-N	2	1	384.318	2.283	20	10		GECDMP
COc1cc(Br)cc(C[N@H+]2C[C@H](C[NH3+])C3(C2)CCOCC3)c1O	ZINC000843125049	653780249	/nfs/dbraw/zinc/78/02/49/653780249.db2.gz	MLQVNFVHTAEPGF-ZDUSSCGKSA-N	2	1	385.302	2.351	20	10		GECDMP
C[NH+](C)C[C@@H]1CN(Cc2cc(Br)cc(F)c2O)C[C@H]1C[NH+](C)C	ZINC000895419348	653833935	/nfs/dbraw/zinc/83/39/35/653833935.db2.gz	VTVFGTSKDXNFSQ-ZIAGYGMSSA-N	2	1	388.325	2.465	20	10		GECDMP
O=C(NC[C@@H]1CCC[N@H+](Cc2cc(Br)ccc2O)C1)[C@H]1CCC[NH2+]1	ZINC000325924220	647304011	/nfs/dbraw/zinc/30/40/11/647304011.db2.gz	RTXSMFGRGVVSBA-XJKSGUPXSA-N	2	1	396.329	2.235	20	10		GECDMP