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]1CCC[N@H+]1CCN1CCc2cc(Oc3ccc(C#N)cc3)ccc2C1=O	ZINC000059114040	205178949	/nfs/dbraw/zinc/17/89/49/205178949.db2.gz	JFKJRURGYVFQQJ-QGZVFWFLSA-N	1	1	375.472	3.833	1	30		GHEFMO
C#CC1=CC[C@@H]([N@@H+](CCC)CCCCNC(=O)c2cnn3ccccc23)CC1	ZINC000096272456	206223343	/nfs/dbraw/zinc/22/33/43/206223343.db2.gz	IDKIRFAIRCIGSS-HXUWFJFHSA-N	1	1	378.520	3.668	1	30		GHEFMO
Cc1ccc(N2CCN(C(=O)c3cccc(C#Cc4ccccc4)c3)CC2)[nH+]c1	ZINC000066259914	206225550	/nfs/dbraw/zinc/22/55/50/206225550.db2.gz	OFKCBURILPWBLG-UHFFFAOYSA-N	1	1	381.479	3.752	1	30		GHEFMO
CN(C)CCC/[NH+]=C1\CC(C)(C)Cc2c1c(=O)c1cc(Cl)ccc1n2O	ZINC000027097100	207322557	/nfs/dbraw/zinc/32/25/57/207322557.db2.gz	ZBIXLUZIDAKTEL-PXLXIMEGSA-N	1	1	375.900	3.605	1	30		GHEFMO
CCCCCOc1cccc(O)c1-c1cc(C2CC[NH2+]CC2)c(C#N)c(N)n1	ZINC000028364753	207340584	/nfs/dbraw/zinc/34/05/84/207340584.db2.gz	KVQBKNPAFGZLPQ-UHFFFAOYSA-N	1	1	380.492	3.944	1	30		GHEFMO
CC[NH+](CC)CCC[C@H](C)Nc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1	ZINC000027743501	207330708	/nfs/dbraw/zinc/33/07/08/207330708.db2.gz	ZXSYIWJPJVZLBB-INIZCTEOSA-N	1	1	396.539	3.709	1	30		GHEFMO
C#CC1=CC[C@H]([N@@H+](CCC)CCCCNC(=O)c2cnn3ccccc23)CC1	ZINC000096272457	209133431	/nfs/dbraw/zinc/13/34/31/209133431.db2.gz	IDKIRFAIRCIGSS-FQEVSTJZSA-N	1	1	378.520	3.668	1	30		GHEFMO
COc1ccc(C(Nc2ccc(S(N)(=O)=O)cc2)=[NH+]c2ccccc2)cc1	ZINC000096914212	208328498	/nfs/dbraw/zinc/32/84/98/208328498.db2.gz	MMKOSDCPOHQULE-UHFFFAOYSA-N	1	1	381.457	3.533	1	30		GHEFMO
C=CCC[C@@H](O)C[NH+]1CCN(C2c3ccccc3CCc3ccccc32)CC1	ZINC000019364487	206252297	/nfs/dbraw/zinc/25/22/97/206252297.db2.gz	RJVQLCZGVPIMHB-JOCHJYFZSA-N	1	1	376.544	3.819	1	30		GHEFMO
C[C@@H]1C[C@@H](Cc2ccc(F)cc2)CC[N@H+]1CC#Cc1ccc2[nH]c(=O)[nH]c2c1	ZINC000028227211	206255978	/nfs/dbraw/zinc/25/59/78/206255978.db2.gz	HHYVOFVVASXMCB-APWZRJJASA-N	1	1	377.463	3.690	1	30		GHEFMO
COc1ccc(-c2ccc(-c3cccc4ccccc43)n2C=C(O)NC(N)=[NH2+])cc1	ZINC000029040144	207353324	/nfs/dbraw/zinc/35/33/24/207353324.db2.gz	KCMVCDCQYOOHQB-UHFFFAOYSA-N	1	1	398.466	3.784	1	30		GHEFMO
N#Cc1cccc(NC(=O)NCCC[N@@H+]2CC[C@@H](Cc3ccc(F)cc3)C2)c1	ZINC000029394732	207360137	/nfs/dbraw/zinc/36/01/37/207360137.db2.gz	IJNLKIBEOFRWDP-IBGZPJMESA-N	1	1	380.467	3.774	1	30		GHEFMO
C[C@@H]1C[C@H](Cc2ccc(F)cc2)CC[N@H+]1CC#Cc1ccc2[nH]c(=O)[nH]c2c1	ZINC000028227218	206256139	/nfs/dbraw/zinc/25/61/39/206256139.db2.gz	HHYVOFVVASXMCB-VQIMIIECSA-N	1	1	377.463	3.690	1	30		GHEFMO
CCCCS/C=C1\C[C@@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CC[N@H+]3C)[C@@H](O5)C1=O	ZINC000027712530	207330686	/nfs/dbraw/zinc/33/06/86/207330686.db2.gz	GKBGJAGOZZKYGM-WSEAMUFLSA-N	1	1	399.556	3.960	1	30		GHEFMO
N#CCC[NH+]1CCC(n2c(CC[C@H]3CCCO3)nc3cnc4[nH]ccc4c32)CC1	ZINC000095559482	208232880	/nfs/dbraw/zinc/23/28/80/208232880.db2.gz	IDDHWYDNSZAERL-QGZVFWFLSA-N	1	1	392.507	3.575	1	30		GHEFMO
CCCCS/C=C1\C[C@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CC[N@H+]3C)[C@@H](O5)C1=O	ZINC000027712532	207330155	/nfs/dbraw/zinc/33/01/55/207330155.db2.gz	GKBGJAGOZZKYGM-LESYZWQWSA-N	1	1	399.556	3.960	1	30		GHEFMO
CCN(CC)C(=O)c1ccc(/C(=[NH+]/c2ccccc2)N2CCN(CC)CC2)cc1	ZINC000100800492	208381633	/nfs/dbraw/zinc/38/16/33/208381633.db2.gz	QBAQOGAFIRUVMX-BZZOAKBMSA-N	1	1	392.547	3.884	1	30		GHEFMO
O=C1Cc2ccccc2N1CC#CC[NH+]1CCN(c2cccc3ccccc32)CC1	ZINC000045496554	209096227	/nfs/dbraw/zinc/09/62/27/209096227.db2.gz	XYQICMLZHAIYGB-UHFFFAOYSA-N	1	1	395.506	3.555	1	30		GHEFMO
COc1ccc(-c2cc(OC)cc([C@@H](C)C#Cc3c(C)[nH+]c(N)nc3N)c2)cc1	ZINC000045284015	209095262	/nfs/dbraw/zinc/09/52/62/209095262.db2.gz	SWYJGRLYDXSLBS-AWEZNQCLSA-N	1	1	388.471	3.789	1	30		GHEFMO
CCCCCOc1cccc(O)c1-c1cc([C@@H]2CCC[NH2+]C2)c(C#N)c(N)n1	ZINC000028363845	207341489	/nfs/dbraw/zinc/34/14/89/207341489.db2.gz	SSSLRTDQKYZAHB-OAHLLOKOSA-N	1	1	380.492	3.944	1	30		GHEFMO
NC(=[NH2+])NC(O)=Cn1c(-c2ccc(F)cc2)ccc1-c1ccc2ccccc2c1	ZINC000029039972	207354244	/nfs/dbraw/zinc/35/42/44/207354244.db2.gz	NGQUKSDYPBWWLU-UHFFFAOYSA-N	1	1	386.430	3.914	1	30		GHEFMO
COc1cc([C@H](C)C#Cc2c(C)[nH+]c(N)nc2N)c(OC)cc1-c1ccccc1	ZINC000064526311	212074525	/nfs/dbraw/zinc/07/45/25/212074525.db2.gz	TWSMBNBBXDQFQK-CQSZACIVSA-N	1	1	388.471	3.789	1	30		GHEFMO
CN(C)[C@@H]1CC[N@H+](CCCOc2c(F)cc(-c3ccc(C#N)cc3)cc2F)C1	ZINC000022451543	209238026	/nfs/dbraw/zinc/23/80/26/209238026.db2.gz	DJXFZKXYKKBTDR-LJQANCHMSA-N	1	1	385.458	3.908	1	30		GHEFMO
CN(C)[C@@H]1CC[N@@H+](CCCOc2c(F)cc(-c3ccc(C#N)cc3)cc2F)C1	ZINC000022451543	209238030	/nfs/dbraw/zinc/23/80/30/209238030.db2.gz	DJXFZKXYKKBTDR-LJQANCHMSA-N	1	1	385.458	3.908	1	30		GHEFMO
CCc1[nH+]c(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccc(O)cc2)cc1OC	ZINC000169307127	209184771	/nfs/dbraw/zinc/18/47/71/209184771.db2.gz	YZAJHNYYMRQZLL-AWEZNQCLSA-N	1	1	388.471	3.740	1	30		GHEFMO
C[C@H]1C[C@H](Cc2ccc(F)cc2)CC[N@H+]1CC#Cc1ccc2[nH]c(=O)[nH]c2c1	ZINC000028227222	209180978	/nfs/dbraw/zinc/18/09/78/209180978.db2.gz	HHYVOFVVASXMCB-QFBILLFUSA-N	1	1	377.463	3.690	1	30		GHEFMO
C[C@H]1CCC(Nc2cc(N=[N+]=[N-])c(I)cc2Cl)=[NH+]1	ZINC000040876352	210795987	/nfs/dbraw/zinc/79/59/87/210795987.db2.gz	HTMYQRYSBBNZPE-LURJTMIESA-N	1	1	376.609	3.928	1	30		GHEFMO
C=CCN1CCc2cc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)ccc2C1	ZINC000043011631	212042764	/nfs/dbraw/zinc/04/27/64/212042764.db2.gz	DPBDOHDRLDNYOJ-UHFFFAOYSA-N	1	1	384.483	3.920	1	30		GHEFMO
C=CC[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2	ZINC000103234045	209143433	/nfs/dbraw/zinc/14/34/33/209143433.db2.gz	OJJKCSATOQKRAZ-ZBYYUNFXSA-N	1	1	377.484	3.647	1	30		GHEFMO
C=CCC(=O)NCCc1c(C[NH+]2Cc3ccccc3C2)[nH]c2ccc(OC)cc21	ZINC000169323501	209185225	/nfs/dbraw/zinc/18/52/25/209185225.db2.gz	GPGHBLYLGKFICD-UHFFFAOYSA-N	1	1	389.499	3.927	1	30		GHEFMO
C[C@H]1C[C@@H](Cc2ccc(F)cc2)CC[N@H+]1CC#Cc1ccc2[nH]c(=O)[nH]c2c1	ZINC000028227215	209179661	/nfs/dbraw/zinc/17/96/61/209179661.db2.gz	HHYVOFVVASXMCB-LPHOPBHVSA-N	1	1	377.463	3.690	1	30		GHEFMO
C#Cc1cc(C(=O)N[C@@H]2CC[N@@H+](Cc3ccccc3)C2)c(OC)c2ccccc12	ZINC000013553244	209162900	/nfs/dbraw/zinc/16/29/00/209162900.db2.gz	GLJZGPDTNBDSGN-HXUWFJFHSA-N	1	1	384.479	3.834	1	30		GHEFMO
N#Cc1ccc(OCC2CC[NH+](C/C=C/I)CC2)cc1	ZINC000006535253	209654710	/nfs/dbraw/zinc/65/47/10/209654710.db2.gz	QJRRQEZUOGOHQN-UNXLUWIOSA-N	1	1	382.245	3.598	1	30		GHEFMO
N#CCC[NH+]1CCC(n2c(CC[C@@H]3CCCO3)nc3cnc4[nH]ccc4c32)CC1	ZINC000095559481	211277439	/nfs/dbraw/zinc/27/74/39/211277439.db2.gz	IDDHWYDNSZAERL-KRWDZBQOSA-N	1	1	392.507	3.575	1	30		GHEFMO
Cc1ccc(/C(=N/O)N2CC[NH+](C)CC2)c(Oc2cc(Cl)ccc2Cl)n1	ZINC000072102033	222206158	/nfs/dbraw/zinc/20/61/58/222206158.db2.gz	QIVWOCSEABMGBL-XLNRJJMWSA-N	1	1	395.290	3.872	1	30		GHEFMO
Cc1noc(-c2ccccc2)c1CC[N@H+]1Cc2ccc(/C=C/C(=O)NO)cc2C1	ZINC000072176977	222216708	/nfs/dbraw/zinc/21/67/08/222216708.db2.gz	HWQAGUZDIUBZJD-CSKARUKUSA-N	1	1	389.455	3.727	1	30		GHEFMO
COc1cc([C@@H](C)C#Cc2c(C)[nH+]c(N)nc2N)c(OC)cc1-c1ccccc1	ZINC000064526313	222072272	/nfs/dbraw/zinc/07/22/72/222072272.db2.gz	TWSMBNBBXDQFQK-AWEZNQCLSA-N	1	1	388.471	3.789	1	30	in-vitro	GHEFMO
CCC(=O)/C(=C/OC)[C@H]1C[C@@H]2[N@H+](CC[C@@]23C(=O)Nc2ccccc23)C[C@@H]1CC	ZINC000085643654	291131572	/nfs/dbraw/zinc/13/15/72/291131572.db2.gz	SUKNQWIKSRTNCA-GNYXBFSQSA-N	1	1	382.504	3.506	1	30	biogenic,in-vitro	GHEFMO
C[NH+](C)CCO/N=C1\CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	ZINC000013525364	221272217	/nfs/dbraw/zinc/27/22/17/221272217.db2.gz	VQTACRZXPYUKHZ-WZSOWKKOSA-N	1	1	388.552	3.711	1	30		GHEFMO
C=CC[N@H+]1CCc2c(Br)c(O)c(O)cc2[C@@H](c2ccc(O)cc2)C1	ZINC000027324256	212107672	/nfs/dbraw/zinc/10/76/72/212107672.db2.gz	XKEQGYALVIXDMO-MRXNPFEDSA-N	1	1	390.277	3.742	1	30		GHEFMO