smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCC1(O)[C@@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C	ZINC000004866067	181165089	/nfs/dbraw/zinc/16/50/89/181165089.db2.gz	ZUUADKUWXZZSRS-MRTDBNBISA-N	0	3	321.464	4.652	40	30		DJEBHN
C=CCNCc1c(OCc2ccccc2)ccc2ccccc21	ZINC000006855838	518950106	/nfs/dbraw/zinc/95/01/06/518950106.db2.gz	SDGGBEDNKDLJAZ-UHFFFAOYSA-N	0	3	303.405	4.694	40	30		DJEBHN
C=CC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C	ZINC000245232664	563604550	/nfs/dbraw/zinc/60/45/50/563604550.db2.gz	ZUUADKUWXZZSRS-CRMRCGQCSA-N	0	3	321.464	4.652	40	30		DJEBHN
CC(C)[C@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000100433943	563550526	/nfs/dbraw/zinc/55/05/26/563550526.db2.gz	XLYIKINYBVURBX-HMEGDOLUSA-N	0	3	308.425	4.565	40	30		DJEBHN
CC[C@H]1C(=NO)[C@H](CC)[C@@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000013371140	563658145	/nfs/dbraw/zinc/65/81/45/563658145.db2.gz	CKEIFXSNZGOKPW-WTGUMLROSA-N	0	3	322.452	4.955	40	30		DJEBHN
CCCCCOc1ccccc1CN=Nc1nc2ccccc2[nH]1	ZINC000059417069	563771699	/nfs/dbraw/zinc/77/16/99/563771699.db2.gz	UFMMSJGLSPSQOC-XSFVSMFZSA-N	0	3	322.412	4.578	40	30		DJEBHN
CC[C@@H]1C(=NO)[C@@H](CC)[C@@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000004118989	181076179	/nfs/dbraw/zinc/07/61/79/181076179.db2.gz	CKEIFXSNZGOKPW-LWYYNNOASA-N	0	3	322.452	4.955	40	30		DJEBHN
C=CC[C@@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1CC	ZINC000004143660	181078500	/nfs/dbraw/zinc/07/85/00/181078500.db2.gz	CSTHTSWEEQLRRV-CIAFKFPVSA-N	0	3	321.464	4.796	40	30		DJEBHN
C=CC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1C	ZINC000245232665	332482923	/nfs/dbraw/zinc/48/29/23/332482923.db2.gz	ZUUADKUWXZZSRS-MPMRWZLSSA-N	0	3	321.464	4.652	40	30		DJEBHN
C=CCC1(O)[C@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C	ZINC000004866066	181165305	/nfs/dbraw/zinc/16/53/05/181165305.db2.gz	ZUUADKUWXZZSRS-JADJLQFSSA-N	0	3	321.464	4.652	40	30		DJEBHN
O=C(/C=C\c1ccccc1)C[C@H](c1ccccc1)N1CCCCC1	ZINC000016892849	527658296	/nfs/dbraw/zinc/65/82/96/527658296.db2.gz	GMHXCYBKRIQGOF-KSAKKHMLSA-N	0	3	319.448	4.886	40	30		DJEBHN
CC[C@@H]1C(=NO)[C@@H](CC)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000055062739	563471151	/nfs/dbraw/zinc/47/11/51/563471151.db2.gz	CKEIFXSNZGOKPW-VNTMZGSJSA-N	0	3	322.452	4.955	40	30		DJEBHN
C=CCOc1ccc(CN[C@@H](C)c2ccccc2)cc1OCC	ZINC000008254486	563834397	/nfs/dbraw/zinc/83/43/97/563834397.db2.gz	DRSRPDJNRAWDOV-INIZCTEOSA-N	0	3	311.425	4.501	40	30		DJEBHN
C=CCNCc1cccc(OCc2ccc(Cl)cc2Cl)c1	ZINC000006855925	518956342	/nfs/dbraw/zinc/95/63/42/518956342.db2.gz	LDOAUFSCHHCBJZ-UHFFFAOYSA-N	0	3	322.235	4.848	40	30		DJEBHN
CCCCC[C@@H](CN(C)C)C(=O)/C=C/c1ccc(Cl)cc1	ZINC000001725848	520291261	/nfs/dbraw/zinc/29/12/61/520291261.db2.gz	NDWGHLKOVFUSPK-ISBHARSQSA-N	0	3	307.865	4.680	40	30		DJEBHN
CCCCC[C@H](CN(C)C)C(=O)/C=C\c1ccc(Cl)cc1	ZINC000016954851	520311053	/nfs/dbraw/zinc/31/10/53/520311053.db2.gz	NDWGHLKOVFUSPK-IVOILVROSA-N	0	3	307.865	4.680	40	30		DJEBHN
CCN(CC)C(C)(C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1	ZINC000001591436	563286831	/nfs/dbraw/zinc/28/68/31/563286831.db2.gz	AEQBNJJUNLWISM-CSKARUKUSA-N	0	3	314.256	4.696	40	30		DJEBHN
CCCCC[C@H](CN(C)C)C(=O)/C=C/c1ccc(Cl)cc1	ZINC000001725850	180892114	/nfs/dbraw/zinc/89/21/14/180892114.db2.gz	NDWGHLKOVFUSPK-QSOAKEGCSA-N	0	3	307.865	4.680	40	30		DJEBHN
O=C(/C=C/c1ccccc1)C[C@@H](c1ccccc1)N1CCCCC1	ZINC000001683579	563291455	/nfs/dbraw/zinc/29/14/55/563291455.db2.gz	GMHXCYBKRIQGOF-FRFYRWIFSA-N	0	3	319.448	4.886	40	30		DJEBHN
CN(C)c1ccc(C=NN(c2ccccc2)c2ccccc2)cc1	ZINC000254489654	563785097	/nfs/dbraw/zinc/78/50/97/563785097.db2.gz	YTJZGOONVHNAQC-UHFFFAOYSA-N	0	3	315.420	4.925	40	30		DJEBHN
C=CCC1(O)[C@@H](C)[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C	ZINC000004866069	181165058	/nfs/dbraw/zinc/16/50/58/181165058.db2.gz	ZUUADKUWXZZSRS-USNOLKROSA-N	0	3	321.464	4.652	40	30		DJEBHN
Cc1ccc(NC(=N)C(c2ccccc2)c2ccccc2)cc1	ZINC000006522407	181348842	/nfs/dbraw/zinc/34/88/42/181348842.db2.gz	YGINBZOVBWUPNW-UHFFFAOYSA-N	0	3	300.405	4.816	40	30		DJEBHN
C=CCNCc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1	ZINC000020158583	182194071	/nfs/dbraw/zinc/19/40/71/182194071.db2.gz	PGFCKFYQCQLXHS-UHFFFAOYSA-N	0	3	315.722	4.894	40	30		DJEBHN
CCCCOc1ccc(NC(=N)Nc2ccc(Cl)cc2)cc1	ZINC000005421922	520882670	/nfs/dbraw/zinc/88/26/70/520882670.db2.gz	RFYALWRZJIRDDV-UHFFFAOYSA-N	0	3	317.820	4.577	40	30		DJEBHN
C=CCOc1ccc(CN[C@H](C)c2ccccc2)cc1OCC	ZINC000008254488	563834435	/nfs/dbraw/zinc/83/44/35/563834435.db2.gz	DRSRPDJNRAWDOV-MRXNPFEDSA-N	0	3	311.425	4.501	40	30		DJEBHN
CCC[C@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000004375755	181104369	/nfs/dbraw/zinc/10/43/69/181104369.db2.gz	UWBQKEUMMHOFLM-UUQDRWEJSA-N	0	3	308.425	4.709	40	30		DJEBHN
C=CCC1(O)[C@H](C)[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C	ZINC000004866068	181165226	/nfs/dbraw/zinc/16/52/26/181165226.db2.gz	ZUUADKUWXZZSRS-XWQUXTCQSA-N	0	3	321.464	4.652	40	30		DJEBHN
CC(C)[C@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000004936372	181175032	/nfs/dbraw/zinc/17/50/32/181175032.db2.gz	XLYIKINYBVURBX-UNYXKXLKSA-N	0	3	308.425	4.565	40	30		DJEBHN
O=C(/C=C\c1ccccc1)C[C@@H](c1ccccc1)N1CCCCC1	ZINC000016892852	527657735	/nfs/dbraw/zinc/65/77/35/527657735.db2.gz	GMHXCYBKRIQGOF-MTVZPNFRSA-N	0	3	319.448	4.886	40	30		DJEBHN
CCC[C@H]1/C(=N/O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000013304227	563380132	/nfs/dbraw/zinc/38/01/32/563380132.db2.gz	UWBQKEUMMHOFLM-LGWXGMAKSA-N	0	3	308.425	4.709	40	30		DJEBHN
C=CC[C@@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CC	ZINC000004143661	181078665	/nfs/dbraw/zinc/07/86/65/181078665.db2.gz	CSTHTSWEEQLRRV-FNAHDJPLSA-N	0	3	321.464	4.796	40	30		DJEBHN
CCC[C@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000100438674	563550629	/nfs/dbraw/zinc/55/06/29/563550629.db2.gz	UWBQKEUMMHOFLM-MKBUDFMRSA-N	0	3	308.425	4.709	40	30		DJEBHN
Cc1nc2ccccc2c(N)c1C(=O)/C=C/c1ccc(Cl)cc1	ZINC000017056319	182073335	/nfs/dbraw/zinc/07/33/35/182073335.db2.gz	OBKZRPXRKSJICF-DHZHZOJOSA-N	0	3	322.795	4.675	40	30		DJEBHN
C=CCNCc1c(OCc2ccc(F)cc2)ccc2ccccc21	ZINC000006855834	518950172	/nfs/dbraw/zinc/95/01/72/518950172.db2.gz	SAQKPMKPVCLZOX-UHFFFAOYSA-N	0	3	321.395	4.834	40	30		DJEBHN
Cc1ccnc(N=CCC(=O)c2ccc(-c3ccccc3)cc2)c1	ZINC000032100237	525664180	/nfs/dbraw/zinc/66/41/80/525664180.db2.gz	AEMJAGHXBBUJJZ-WYMLVPIESA-N	0	3	314.388	4.866	40	30		DJEBHN
O=C(/C=C/c1ccccc1)C[C@H](c1ccccc1)N1CCCCC1	ZINC000001683581	180887620	/nfs/dbraw/zinc/88/76/20/180887620.db2.gz	GMHXCYBKRIQGOF-JXVRESAISA-N	0	3	319.448	4.886	40	30		DJEBHN
CCCCCCCCCC[C@@H]1NCCc2cc(O)c(O)cc21	ZINC000100986624	563555423	/nfs/dbraw/zinc/55/54/23/563555423.db2.gz	XTGQKELRAHOJLG-KRWDZBQOSA-N	0	3	305.462	4.815	40	30		DJEBHN
CC(=O)/C=C/C=C/C=C\N=C(c1ccccc1)c1ccccc1	ZINC000005601774	181262348	/nfs/dbraw/zinc/26/23/48/181262348.db2.gz	QHNLIUNQSNZTOE-IDKUCDQTSA-N	0	3	301.389	4.739	40	30		DJEBHN
C=CCC1(O)[C@H](C)[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C	ZINC000013633503	563922832	/nfs/dbraw/zinc/92/28/32/563922832.db2.gz	ZUUADKUWXZZSRS-DEPWHIHDSA-N	0	3	321.464	4.652	40	30		DJEBHN
C=CC[C@@]1(O)C[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1CC	ZINC000004143659	181078811	/nfs/dbraw/zinc/07/88/11/181078811.db2.gz	CSTHTSWEEQLRRV-MYGLTJDJSA-N	0	3	321.464	4.796	40	30		DJEBHN
CC(=O)/C=C/C=C\C=C/N=C(c1ccccc1)c1ccccc1	ZINC000005573596	181259238	/nfs/dbraw/zinc/25/92/38/181259238.db2.gz	QHNLIUNQSNZTOE-FQHJSAEWSA-N	0	3	301.389	4.739	40	30		DJEBHN
CC(=O)/C=C\C=C\C=C/N=C(c1ccccc1)c1ccccc1	ZINC000017108395	182074590	/nfs/dbraw/zinc/07/45/90/182074590.db2.gz	QHNLIUNQSNZTOE-WHHQPIDYSA-N	0	3	301.389	4.739	40	30		DJEBHN
CCn1c2ccccc2nc1[N-][NH+]=Cc1cccc2ccccc12	ZINC000408692010	257228762	/nfs/dbraw/zinc/22/87/62/257228762.db2.gz	BEZMQERRUALGKK-KGENOOAVSA-N	0	3	314.392	4.655	40	30		DJEBHN
CCCCCCCNCc1cc(Br)ccc1OC	ZINC000102568260	563559282	/nfs/dbraw/zinc/55/92/82/563559282.db2.gz	OXSNVZVLADVTNB-UHFFFAOYSA-N	0	3	314.267	4.518	40	30		DJEBHN
C=CC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1C	ZINC000245232666	332482959	/nfs/dbraw/zinc/48/29/59/332482959.db2.gz	ZUUADKUWXZZSRS-YHXSNJQLSA-N	0	3	321.464	4.652	40	30		DJEBHN
C=CCNCc1ccccc1OCc1ccc(Cl)cc1Cl	ZINC000006855942	518955866	/nfs/dbraw/zinc/95/58/66/518955866.db2.gz	CROQFPDSJYJCGX-UHFFFAOYSA-N	0	3	322.235	4.848	40	30		DJEBHN
CCCCCCCCCC[C@H]1NCCc2cc(O)c(O)cc21	ZINC000100986622	563555430	/nfs/dbraw/zinc/55/54/30/563555430.db2.gz	XTGQKELRAHOJLG-QGZVFWFLSA-N	0	3	305.462	4.815	40	30		DJEBHN
N#CC1c2ccccc2-c2ccccc2N1C(=O)c1ccccc1	ZINC000001723246	563895857	/nfs/dbraw/zinc/89/58/57/563895857.db2.gz	WFDDVLVUEIUGCT-FQEVSTJZSA-N	0	3	310.356	4.579	40	30		DJEBHN
N#CC1c2ccccc2-c2ccccc2N1C(=O)c1ccccc1	ZINC000004984129	563909787	/nfs/dbraw/zinc/90/97/87/563909787.db2.gz	WFDDVLVUEIUGCT-HXUWFJFHSA-N	0	3	310.356	4.579	40	30		DJEBHN
C=CC[C@@]1(O)C[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1CC	ZINC000004143657	181078465	/nfs/dbraw/zinc/07/84/65/181078465.db2.gz	CSTHTSWEEQLRRV-CLAROIROSA-N	0	3	321.464	4.796	40	30		DJEBHN
C=CCNCc1c(OCc2ccccc2F)ccc2ccccc21	ZINC000006855842	518951258	/nfs/dbraw/zinc/95/12/58/518951258.db2.gz	NLJWDROOSJDMRF-UHFFFAOYSA-N	0	3	321.395	4.834	40	30		DJEBHN
CCCCC[C@@H](CN(C)C)C(=O)/C=C\c1ccc(Cl)cc1	ZINC000016954850	520291045	/nfs/dbraw/zinc/29/10/45/520291045.db2.gz	NDWGHLKOVFUSPK-DDKJEQMHSA-N	0	3	307.865	4.680	40	30		DJEBHN
C=CCNCc1ccc(OCc2ccc(Cl)cc2Cl)cc1	ZINC000006855879	563832045	/nfs/dbraw/zinc/83/20/45/563832045.db2.gz	QSFYVBPCAULPSR-UHFFFAOYSA-N	0	3	322.235	4.848	40	30		DJEBHN
CC(=O)/C=C\C=C/C=C\N=C(c1ccccc1)c1ccccc1	ZINC000017108393	182075205	/nfs/dbraw/zinc/07/52/05/182075205.db2.gz	QHNLIUNQSNZTOE-KEAPGLFYSA-N	0	3	301.389	4.739	40	30		DJEBHN
CCN(CC)C(C)(C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1	ZINC000031961798	563441117	/nfs/dbraw/zinc/44/11/17/563441117.db2.gz	AEQBNJJUNLWISM-NTMALXAHSA-N	0	3	314.256	4.696	40	30		DJEBHN
C=CCc1cc(C(C)(C)CC(C)(C)C)cc(C[NH+](C)C)c1[O-]	ZINC000001718273	563841834	/nfs/dbraw/zinc/84/18/34/563841834.db2.gz	ODNSKVDUFODFDV-UHFFFAOYSA-N	0	3	303.490	4.896	40	30		DJEBHN