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+]Cc1ccc(C#N)cc1Br)c1ccc(S(N)(=O)=O)cc1	ZINC000181560172	552261381	/nfs/dbraw/zinc/26/13/81/552261381.db2.gz	WZCLDXLYUBGGHT-LLVKDONJSA-N	1	1	394.294	2.819	10	30		GFEEMO
CCc1[nH+]ccn1[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1	ZINC000128540009	551350023	/nfs/dbraw/zinc/35/00/23/551350023.db2.gz	GWVUJJASIROIMY-AWEZNQCLSA-N	1	1	378.885	2.996	10	30		GFEEMO
N#Cc1ccc(Cl)cc1NC(=O)C[N@@H+]1C[C@@H](c2ccsc2)[C@H](CO)C1	ZINC000188143767	552436607	/nfs/dbraw/zinc/43/66/07/552436607.db2.gz	VCHHEWFKGLXOFY-HOCLYGCPSA-N	1	1	375.881	2.920	10	30		GFEEMO
N#Cc1ccc(Cl)cc1NC(=O)C[N@H+]1C[C@@H](c2ccsc2)[C@H](CO)C1	ZINC000188143767	552436608	/nfs/dbraw/zinc/43/66/08/552436608.db2.gz	VCHHEWFKGLXOFY-HOCLYGCPSA-N	1	1	375.881	2.920	10	30		GFEEMO
C[NH+]=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)N[C@@H](C)C(C)C	ZINC000171616706	655153058	/nfs/dbraw/zinc/15/30/58/655153058.db2.gz	BHDYYCHFTRUVND-NSHDSACASA-N	1	1	379.306	2.944	10	30		GFEEMO
C[NH+]=C(NCc1n[nH]c(-c2ccc(Br)cc2)n1)N[C@@H](C)C(C)C	ZINC000171616706	655153062	/nfs/dbraw/zinc/15/30/62/655153062.db2.gz	BHDYYCHFTRUVND-NSHDSACASA-N	1	1	379.306	2.944	10	30		GFEEMO
C=CC[N@H+](Cc1cc(Br)ccc1F)C[C@@H](O)CN1CCCC1=O	ZINC000111686084	655176344	/nfs/dbraw/zinc/17/63/44/655176344.db2.gz	JJGQVYUTZJNSBH-OAHLLOKOSA-N	1	1	385.277	2.560	10	30		GFEEMO
C=CC[N@@H+](Cc1cc(Br)ccc1F)C[C@@H](O)CN1CCCC1=O	ZINC000111686084	655176346	/nfs/dbraw/zinc/17/63/46/655176346.db2.gz	JJGQVYUTZJNSBH-OAHLLOKOSA-N	1	1	385.277	2.560	10	30		GFEEMO
N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCCC[N@@H+]2Cc2ccccc2)s1	ZINC000379700128	563514833	/nfs/dbraw/zinc/51/48/33/563514833.db2.gz	RLDGEXMUPLVWMY-INIZCTEOSA-N	1	1	375.519	2.953	10	30		GFEEMO
N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCCC[N@H+]2Cc2ccccc2)s1	ZINC000379700128	563514836	/nfs/dbraw/zinc/51/48/36/563514836.db2.gz	RLDGEXMUPLVWMY-INIZCTEOSA-N	1	1	375.519	2.953	10	30		GFEEMO
C#CCN(C(=O)C[C@H]1C(=O)NCC[N@H+]1CCCc1ccccc1)C1CCCCC1	ZINC000020235719	206251255	/nfs/dbraw/zinc/25/12/55/206251255.db2.gz	ZHZKRHOSRLGVRO-QFIPXVFZSA-N	1	1	395.547	2.604	10	30		GFEEMO
C#CCN(C(=O)C[C@H]1C(=O)NCC[N@@H+]1CCCc1ccccc1)C1CCCCC1	ZINC000020235719	206251258	/nfs/dbraw/zinc/25/12/58/206251258.db2.gz	ZHZKRHOSRLGVRO-QFIPXVFZSA-N	1	1	395.547	2.604	10	30		GFEEMO
N#Cc1ccc(S(=O)(=O)NC[C@H]2CCCC[N@@H+]2Cc2ccccc2)s1	ZINC000379700134	563514348	/nfs/dbraw/zinc/51/43/48/563514348.db2.gz	RLDGEXMUPLVWMY-MRXNPFEDSA-N	1	1	375.519	2.953	10	30		GFEEMO
N#Cc1ccc(S(=O)(=O)NC[C@H]2CCCC[N@H+]2Cc2ccccc2)s1	ZINC000379700134	563514352	/nfs/dbraw/zinc/51/43/52/563514352.db2.gz	RLDGEXMUPLVWMY-MRXNPFEDSA-N	1	1	375.519	2.953	10	30		GFEEMO
CCc1[nH+]ccn1[C@@H]1CCCN(S(=O)(=O)c2cccc(Cl)c2C#N)C1	ZINC000157732557	551542437	/nfs/dbraw/zinc/54/24/37/551542437.db2.gz	HQIVSOODKNBPTB-CYBMUJFWSA-N	1	1	378.885	2.996	10	30		GFEEMO
CCc1[nH+]ccn1[C@@H]1CCCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1	ZINC000184762786	552344005	/nfs/dbraw/zinc/34/40/05/552344005.db2.gz	ZWUNXNPHORRKJP-CQSZACIVSA-N	1	1	378.885	2.996	10	30		GFEEMO
C#CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)Cc1cccc(OC)c1OC	ZINC000036103796	570540724	/nfs/dbraw/zinc/54/07/24/570540724.db2.gz	AHHSVNASTUBNPJ-FQEVSTJZSA-N	1	1	387.451	2.856	10	30		GFEEMO
C#CCOC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)Cc1cccc(OC)c1OC	ZINC000036103796	570540727	/nfs/dbraw/zinc/54/07/27/570540727.db2.gz	AHHSVNASTUBNPJ-FQEVSTJZSA-N	1	1	387.451	2.856	10	30		GFEEMO
CCc1[nH+]ccn1[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C1	ZINC000157732048	551541724	/nfs/dbraw/zinc/54/17/24/551541724.db2.gz	SOAKAEMRGUJLBS-HNNXBMFYSA-N	1	1	378.885	2.996	10	30		GFEEMO
CCOC(=O)C1=C(N)C[C@@H](c2ccc(C#N)cc2)[NH2+][C@H]1c1cccc(OC)c1O	ZINC000031750508	209244821	/nfs/dbraw/zinc/24/48/21/209244821.db2.gz	BEQUWOXSIVKDHA-PXNSSMCTSA-N	1	1	393.443	2.824	10	30		GFEEMO
C[NH+]1CCN(c2ccc(C(=O)n3cc(C#N)c4ccccc43)cc2[N+](=O)[O-])CC1	ZINC000226362737	136192743	/nfs/dbraw/zinc/19/27/43/136192743.db2.gz	IWRGXKFGTOYSGA-UHFFFAOYSA-N	1	1	389.415	2.861	10	30		GFEEMO
CCc1[nH+]ccn1[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C1	ZINC000128489382	551349662	/nfs/dbraw/zinc/34/96/62/551349662.db2.gz	QFBIDVCREQDTMW-CQSZACIVSA-N	1	1	378.885	2.996	10	30		GFEEMO
C[NH+]=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)N[C@H](C)C(C)C	ZINC000171616701	655153118	/nfs/dbraw/zinc/15/31/18/655153118.db2.gz	BHDYYCHFTRUVND-LLVKDONJSA-N	1	1	379.306	2.944	10	30		GFEEMO
C[NH+]=C(NCc1n[nH]c(-c2ccc(Br)cc2)n1)N[C@H](C)C(C)C	ZINC000171616701	655153119	/nfs/dbraw/zinc/15/31/19/655153119.db2.gz	BHDYYCHFTRUVND-LLVKDONJSA-N	1	1	379.306	2.944	10	30		GFEEMO
C=CCN1CC[C@@]2(CN(C(=O)c3ccc(Cl)cc3)CC[N@@H+]2C)CCC1=O	ZINC000095352805	518866856	/nfs/dbraw/zinc/86/68/56/518866856.db2.gz	WHTKVDWONOFPOY-HXUWFJFHSA-N	1	1	375.900	2.665	10	30		GFEEMO
C[C@@H]([NH2+]Cc1cc(C#N)ccc1Br)c1ccc(S(N)(=O)=O)cc1	ZINC000191819636	552539644	/nfs/dbraw/zinc/53/96/44/552539644.db2.gz	MMJOTXHFECWXDS-LLVKDONJSA-N	1	1	394.294	2.819	10	30		GFEEMO
CCc1[nH+]ccn1[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C1	ZINC000128489617	551349630	/nfs/dbraw/zinc/34/96/30/551349630.db2.gz	QFBIDVCREQDTMW-AWEZNQCLSA-N	1	1	378.885	2.996	10	30		GFEEMO
CCc1[nH+]ccn1[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1	ZINC000183669697	552316372	/nfs/dbraw/zinc/31/63/72/552316372.db2.gz	AVHDCULPRPOWNW-AWEZNQCLSA-N	1	1	378.885	2.996	10	30		GFEEMO
CCc1[nH+]ccn1[C@H]1CCCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1	ZINC000184762808	552344166	/nfs/dbraw/zinc/34/41/66/552344166.db2.gz	ZWUNXNPHORRKJP-AWEZNQCLSA-N	1	1	378.885	2.996	10	30		GFEEMO
C=C(Br)CNC(=O)N1CC[C@@H](C[N@H+](C)Cc2scnc2C)C1	ZINC000190701977	655394252	/nfs/dbraw/zinc/39/42/52/655394252.db2.gz	WRWXCOPLAQQCMW-ZDUSSCGKSA-N	1	1	387.347	2.823	10	30		GFEEMO
COc1cc2c(cc1OC)C[N@H+](C1CCN(c3ccc(C#N)cn3)CC1)CC2	ZINC000095503597	136180118	/nfs/dbraw/zinc/18/01/18/136180118.db2.gz	BTINBGXYPYHNSC-UHFFFAOYSA-N	1	1	378.476	2.998	10	30		GFEEMO
Cn1cc(C[N@H+]2CCCN(Cc3ccc(C#N)cc3Br)CC2)cn1	ZINC000181099568	552246479	/nfs/dbraw/zinc/24/64/79/552246479.db2.gz	LTRJKEYSFWWRNU-UHFFFAOYSA-N	1	1	388.313	2.762	10	30		GFEEMO
C[C@H]([NH2+]Cc1ccc(C#N)cc1Br)c1ccc(S(N)(=O)=O)cc1	ZINC000181560157	552260948	/nfs/dbraw/zinc/26/09/48/552260948.db2.gz	WZCLDXLYUBGGHT-NSHDSACASA-N	1	1	394.294	2.819	10	30		GFEEMO
C#CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1)Cc1cccc(OC)c1OC	ZINC000036103797	570540807	/nfs/dbraw/zinc/54/08/07/570540807.db2.gz	AHHSVNASTUBNPJ-HXUWFJFHSA-N	1	1	387.451	2.856	10	30		GFEEMO
C#CCOC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)Cc1cccc(OC)c1OC	ZINC000036103797	570540810	/nfs/dbraw/zinc/54/08/10/570540810.db2.gz	AHHSVNASTUBNPJ-HXUWFJFHSA-N	1	1	387.451	2.856	10	30		GFEEMO
C[C@H]([NH2+]Cc1cc(C#N)ccc1Br)c1ccc(S(N)(=O)=O)cc1	ZINC000191819619	552539440	/nfs/dbraw/zinc/53/94/40/552539440.db2.gz	MMJOTXHFECWXDS-NSHDSACASA-N	1	1	394.294	2.819	10	30		GFEEMO
CCc1[nH+]ccn1[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1	ZINC000183669673	552316446	/nfs/dbraw/zinc/31/64/46/552316446.db2.gz	AVHDCULPRPOWNW-CQSZACIVSA-N	1	1	378.885	2.996	10	30		GFEEMO
CCOc1ccccc1C(=O)N=C(Nc1ccccc1OC)N1CC[NH+](C)CC1	ZINC000033251316	230919220	/nfs/dbraw/zinc/91/92/20/230919220.db2.gz	GXOAZQNPMJEQOC-UHFFFAOYSA-N	1	1	396.491	2.950	10	30		GFEEMO
C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C(=O)n2cc(C#N)c3ccccc32)CC1	ZINC000226362872	136192834	/nfs/dbraw/zinc/19/28/34/136192834.db2.gz	ZEUKJKGQFUIDNS-UHFFFAOYSA-N	1	1	389.415	2.861	10	30		GFEEMO
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([N@H+](C)CC(C)C)C2	ZINC000014542721	206246941	/nfs/dbraw/zinc/24/69/41/206246941.db2.gz	SDMREDOYHPQAOM-MRXNPFEDSA-N	1	1	376.570	2.703	10	30		GFEEMO
C=CCN1CC[C@]2(CN(C(=O)c3ccc(Cl)cc3)CC[N@@H+]2C)CCC1=O	ZINC000095352804	518867108	/nfs/dbraw/zinc/86/71/08/518867108.db2.gz	WHTKVDWONOFPOY-FQEVSTJZSA-N	1	1	375.900	2.665	10	30		GFEEMO
C=CC[N@H+](Cc1cc(Br)ccc1F)C[C@H](O)CN1CCCC1=O	ZINC000111686082	655176420	/nfs/dbraw/zinc/17/64/20/655176420.db2.gz	JJGQVYUTZJNSBH-HNNXBMFYSA-N	1	1	385.277	2.560	10	30		GFEEMO
C=CC[N@@H+](Cc1cc(Br)ccc1F)C[C@H](O)CN1CCCC1=O	ZINC000111686082	655176421	/nfs/dbraw/zinc/17/64/21/655176421.db2.gz	JJGQVYUTZJNSBH-HNNXBMFYSA-N	1	1	385.277	2.560	10	30		GFEEMO
CC(C)[N@H+]1C[C@@H](C)[C@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1	ZINC000246356367	553106360	/nfs/dbraw/zinc/10/63/60/553106360.db2.gz	GIHHDXKZRYYPHH-IAQYHMDHSA-N	1	1	375.416	2.584	10	30		GFEEMO
CC(C)[N@@H+]1C[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)[C@@H](C)C1	ZINC000123344312	551305523	/nfs/dbraw/zinc/30/55/23/551305523.db2.gz	BQOIYYGPXKYLAY-FZMZJTMJSA-N	1	1	375.416	2.584	10	30		GFEEMO
CC(C)[N@H+]1C[C@H](C)[C@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1	ZINC000246356376	553106210	/nfs/dbraw/zinc/10/62/10/553106210.db2.gz	GIHHDXKZRYYPHH-XHDPSFHLSA-N	1	1	375.416	2.584	10	30		GFEEMO
C=C(Br)CNC(=O)N1CC[C@H](C[N@H+](C)Cc2scnc2C)C1	ZINC000190701998	655394142	/nfs/dbraw/zinc/39/41/42/655394142.db2.gz	WRWXCOPLAQQCMW-CYBMUJFWSA-N	1	1	387.347	2.823	10	30		GFEEMO
CCOC(=O)C1=C(N)C[C@H](c2ccc(C#N)cc2)[NH2+][C@@H]1c1cccc(OC)c1O	ZINC000031750504	209244637	/nfs/dbraw/zinc/24/46/37/209244637.db2.gz	BEQUWOXSIVKDHA-YLJYHZDGSA-N	1	1	393.443	2.824	10	30		GFEEMO
CC(C)[N@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1	ZINC000123344120	551305634	/nfs/dbraw/zinc/30/56/34/551305634.db2.gz	BQOIYYGPXKYLAY-RISCZKNCSA-N	1	1	375.416	2.584	10	30		GFEEMO
CCc1[nH+]ccn1[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1	ZINC000128539785	551349819	/nfs/dbraw/zinc/34/98/19/551349819.db2.gz	GWVUJJASIROIMY-CQSZACIVSA-N	1	1	378.885	2.996	10	30		GFEEMO
C=CCn1c(C(=O)NCCC[NH+]2CCOCC2)cc2oc(Br)cc21	ZINC000223727271	655422476	/nfs/dbraw/zinc/42/24/76/655422476.db2.gz	JHAYDAKLXIMSET-UHFFFAOYSA-N	1	1	396.285	2.635	10	30		GFEEMO
CCc1[nH+]ccn1[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C1	ZINC000157731903	551541460	/nfs/dbraw/zinc/54/14/60/551541460.db2.gz	SOAKAEMRGUJLBS-OAHLLOKOSA-N	1	1	378.885	2.996	10	30		GFEEMO
N#Cc1ccc(NC(=O)C[N@@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)cc1Cl	ZINC000188066804	552433767	/nfs/dbraw/zinc/43/37/67/552433767.db2.gz	ZWAPZHUJLAGHMF-HOCLYGCPSA-N	1	1	375.881	2.920	10	30		GFEEMO
N#Cc1ccc(NC(=O)C[N@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)cc1Cl	ZINC000188066804	552433768	/nfs/dbraw/zinc/43/37/68/552433768.db2.gz	ZWAPZHUJLAGHMF-HOCLYGCPSA-N	1	1	375.881	2.920	10	30		GFEEMO
CC[NH+]1CCN(C(=O)CCC2CCN(c3nc(C)cc(C)c3C#N)CC2)CC1	ZINC000095528719	535614135	/nfs/dbraw/zinc/61/41/35/535614135.db2.gz	QKAVXGHBPJUEQR-UHFFFAOYSA-N	1	1	383.540	2.731	10	30		GFEEMO
CCOC(=O)C1=C(N)C[C@H](c2ccc(C#N)cc2)[NH2+][C@H]1c1cccc(OC)c1O	ZINC000031750513	212160526	/nfs/dbraw/zinc/16/05/26/212160526.db2.gz	BEQUWOXSIVKDHA-XLIONFOSSA-N	1	1	393.443	2.824	10	30		GFEEMO
CCc1[nH+]ccn1[C@H]1CCCN(S(=O)(=O)c2cccc(Cl)c2C#N)C1	ZINC000157732687	551542110	/nfs/dbraw/zinc/54/21/10/551542110.db2.gz	HQIVSOODKNBPTB-ZDUSSCGKSA-N	1	1	378.885	2.996	10	30		GFEEMO