smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCSc1nc2c(c(-c3ccc(OC)c(OC)c3)c1C#N)C[N@@H+](C)CC2	ZINC000040569864	205073092	/nfs/dbraw/zinc/07/30/92/205073092.db2.gz	UAFMNPBXPIQOIQ-UHFFFAOYSA-N	1	1	369.490	3.737	10	30		FHEEMO
CCOC(=O)[C@@H]1C[N@@H+](Cc2ccccc2Cl)C[C@@H]1c1ccccc1C#N	ZINC000085348063	570536328	/nfs/dbraw/zinc/53/63/28/570536328.db2.gz	VDLRKMMYPPMKKT-RTBURBONSA-N	1	1	368.864	3.990	10	30		FHEEMO
C[N@@H+]1CCc2c(sc3nc(SCC#N)n(C4CCCCC4)c(=O)c23)C1	ZINC000020220193	570914024	/nfs/dbraw/zinc/91/40/24/570914024.db2.gz	DFBFRSQGGCDRGS-UHFFFAOYSA-N	1	1	374.535	3.567	10	30		FHEEMO
C[N@H+]1CCc2c(sc3nc(SCC#N)n(C4CCCCC4)c(=O)c23)C1	ZINC000020220193	570914027	/nfs/dbraw/zinc/91/40/27/570914027.db2.gz	DFBFRSQGGCDRGS-UHFFFAOYSA-N	1	1	374.535	3.567	10	30		FHEEMO
C=CC[NH+]1CCN(c2nc3ccccc3c(OCCCCCC)n2)CC1	ZINC000033895936	518868218	/nfs/dbraw/zinc/86/82/18/518868218.db2.gz	CBCPNSWFQYHJSR-UHFFFAOYSA-N	1	1	354.498	3.897	10	30		FHEEMO
C[C@H]([NH2+][C@@H](C)c1ccccc1Br)C(=O)Nc1cccc(C#N)c1	ZINC000032791834	568405442	/nfs/dbraw/zinc/40/54/42/568405442.db2.gz	BLHRHDZKZLCQHW-STQMWFEESA-N	1	1	372.266	3.999	10	30		FHEEMO
Cc1ccc(OC[C@H]2CCC[N@@H+](Cc3ccc(C#CCO)s3)C2)cc1	ZINC000055359963	525439106	/nfs/dbraw/zinc/43/91/06/525439106.db2.gz	ZZEGQDSPDVJGCO-SFHVURJKSA-N	1	1	355.503	3.691	10	30		FHEEMO
C[N@H+](Cc1cc(C#N)ccc1F)C[C@H]1CCc2nc(C(F)(F)F)cn2C1	ZINC000328645713	571325851	/nfs/dbraw/zinc/32/58/51/571325851.db2.gz	SILZKTSAVXGCPM-CYBMUJFWSA-N	1	1	366.362	3.607	10	30		FHEEMO
C[N@H+](Cc1cc(C#N)ccc1F)C[C@@H]1CCc2nc(C(F)(F)F)cn2C1	ZINC000328646081	571326050	/nfs/dbraw/zinc/32/60/50/571326050.db2.gz	SILZKTSAVXGCPM-ZDUSSCGKSA-N	1	1	366.362	3.607	10	30		FHEEMO
C=C(Cl)CC(=O)[C@@H](C[N@@H+](C)Cc1ccccc1)NC(=O)OC(C)(C)C	ZINC000685959305	571142483	/nfs/dbraw/zinc/14/24/83/571142483.db2.gz	RGKDPXCPYARRHU-MRXNPFEDSA-N	1	1	366.889	3.723	10	30		FHEEMO
C=C(Cl)CC(=O)[C@@H](C[N@H+](C)Cc1ccccc1)NC(=O)OC(C)(C)C	ZINC000685959305	571142487	/nfs/dbraw/zinc/14/24/87/571142487.db2.gz	RGKDPXCPYARRHU-MRXNPFEDSA-N	1	1	366.889	3.723	10	30		FHEEMO
CC(=O)N[C@]1(c2noc(C)n2)CC[N@@H+](Cc2csc3ccccc23)C1	ZINC000328625053	571324744	/nfs/dbraw/zinc/32/47/44/571324744.db2.gz	KISGCYDFUOVGPM-GOSISDBHSA-N	1	1	356.451	3.670	10	30		FHEEMO
OCC#Cc1ccc(C[N@H+]2CCC[C@]3(C=Cc4ccccc4O3)CC2)cc1	ZINC000065531197	571074179	/nfs/dbraw/zinc/07/41/79/571074179.db2.gz	WVIHVYHUCMYTCN-DEOSSOPVSA-N	1	1	359.469	3.861	10	30		FHEEMO
Cc1cc(N2CCC3(C[C@@H]3[N@H+](C)Cc3nccs3)CC2)c(C#N)c(C)n1	ZINC000328623958	571324603	/nfs/dbraw/zinc/32/46/03/571324603.db2.gz	CEYRQICKFNNMRI-SFHVURJKSA-N	1	1	367.522	3.518	10	30		FHEEMO
Cc1cc(N2CCC3(C[C@@H]3[N@@H+](C)Cc3nccs3)CC2)c(C#N)c(C)n1	ZINC000328623958	571324604	/nfs/dbraw/zinc/32/46/04/571324604.db2.gz	CEYRQICKFNNMRI-SFHVURJKSA-N	1	1	367.522	3.518	10	30		FHEEMO
CC(=O)N[C@@]1(c2noc(C)n2)CC[N@@H+](Cc2csc3ccccc23)C1	ZINC000328625054	571324732	/nfs/dbraw/zinc/32/47/32/571324732.db2.gz	KISGCYDFUOVGPM-SFHVURJKSA-N	1	1	356.451	3.670	10	30		FHEEMO
OCCC#Cc1ccc(CN2CC[C@@]3(C2)CCC[N@@H+](CC2CCC2)C3)cc1	ZINC000011843692	263368107	/nfs/dbraw/zinc/36/81/07/263368107.db2.gz	ITCWPVURSTZXIR-DEOSSOPVSA-N	1	1	366.549	3.509	10	30		FHEEMO
C=CCC[C@@H](C[N@H+]1CCCOCC1)Oc1ccc(-c2ccccc2)nn1	ZINC000072473082	263424272	/nfs/dbraw/zinc/42/42/72/263424272.db2.gz	OVRRWDZMNRSHCP-IBGZPJMESA-N	1	1	353.466	3.580	10	30		FHEEMO
C[N@H+](Cc1nccs1)[C@@H]1CC12CCN(c1cccc(F)c1C#N)CC2	ZINC000275468911	523606293	/nfs/dbraw/zinc/60/62/93/523606293.db2.gz	AHJCELIYIHJGLL-QGZVFWFLSA-N	1	1	356.470	3.645	10	30		FHEEMO
C[N@@H+](Cc1nccs1)[C@@H]1CC12CCN(c1cccc(F)c1C#N)CC2	ZINC000275468911	523606300	/nfs/dbraw/zinc/60/63/00/523606300.db2.gz	AHJCELIYIHJGLL-QGZVFWFLSA-N	1	1	356.470	3.645	10	30		FHEEMO
CCC[N@@H+](CC)CC#CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1	ZINC000044699420	570898582	/nfs/dbraw/zinc/89/85/82/570898582.db2.gz	MQLQZGCILBTUPB-HSZRJFAPSA-N	1	1	371.521	3.733	10	30	in-vitro	FHEEMO
CCC[N@@H+](CC)CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1	ZINC000044699421	571210442	/nfs/dbraw/zinc/21/04/42/571210442.db2.gz	MQLQZGCILBTUPB-QHCPKHFHSA-N	1	1	371.521	3.733	10	30	in-vitro	FHEEMO
Cc1ccsc1C=CC(=O)ONC(=[NH2+])c1ccc(C(F)(F)F)cc1	ZINC000033382053	571310101	/nfs/dbraw/zinc/31/01/01/571310101.db2.gz	SPBYULIKGRUEAF-SREVYHEPSA-N	1	1	354.353	3.952	10	30		FHEEMO
OCCC#Cc1ccc(CN2CC[C@]3(C2)CCC[N@@H+](CC2CCC2)C3)cc1	ZINC000011843693	263368467	/nfs/dbraw/zinc/36/84/67/263368467.db2.gz	ITCWPVURSTZXIR-XMMPIXPASA-N	1	1	366.549	3.509	10	30		FHEEMO
OCCC#Cc1ccc(C[N@H+]2CCc3onc(-c4ccccc4)c3C2)cc1	ZINC000014948117	568112841	/nfs/dbraw/zinc/11/28/41/568112841.db2.gz	OVUYSCBFJLQHDA-UHFFFAOYSA-N	1	1	358.441	3.634	10	30		FHEEMO
C[C@H]1/C(=N\O)C[C@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000138283489	570626617	/nfs/dbraw/zinc/62/66/17/570626617.db2.gz	LFGUOKSONBHVJF-HFIIZNFXSA-N	1	1	370.365	3.745	10	30		FHEEMO
C=CCC[C@@H](C[N@H+]1CCCOCC1)Oc1ccc2cccc(OC)c2n1	ZINC000072470727	571053657	/nfs/dbraw/zinc/05/36/57/571053657.db2.gz	YCHIWYRAVHUSOP-SFHVURJKSA-N	1	1	356.466	3.679	10	30		FHEEMO
C(#Cc1cncnc1)c1ccc(C[N@H+]2CCC[C@@H](Nc3ccccc3)C2)cc1	ZINC000011821408	210140226	/nfs/dbraw/zinc/14/02/26/210140226.db2.gz	ZOIOLAYERJINDZ-XMMPIXPASA-N	1	1	368.484	3.953	10	30		FHEEMO
C=CCCC(=O)NC[C@@H](C)Oc1cccc(C[N@@H+](C)Cc2ccoc2)c1	ZINC000011997188	263369075	/nfs/dbraw/zinc/36/90/75/263369075.db2.gz	CWLYLEBVUFXQNI-QGZVFWFLSA-N	1	1	356.466	3.761	10	30		FHEEMO
CCOC(=O)C1(C[C@H]2CCCCO2)CC[NH+](CC#Cc2ccccc2)CC1	ZINC000055371092	520463319	/nfs/dbraw/zinc/46/33/19/520463319.db2.gz	PBCREQZWVJRRBX-OAQYLSRUSA-N	1	1	369.505	3.643	10	30		FHEEMO
N#Cc1cc(F)c(C(=O)NC[C@H]2CCCC[N@H+]2Cc2ccccc2)c(F)c1	ZINC000128645799	568114522	/nfs/dbraw/zinc/11/45/22/568114522.db2.gz	YPDUNEKFFXORLY-QGZVFWFLSA-N	1	1	369.415	3.621	10	30		FHEEMO
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([N@H+](C)CC(C)C)C2	ZINC000014536179	210146157	/nfs/dbraw/zinc/14/61/57/210146157.db2.gz	IRAVFMKPOYGCNF-GOSISDBHSA-N	1	1	372.557	3.530	10	30		FHEEMO
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([N@H+](C)CC(C)C)C2	ZINC000014536180	210145428	/nfs/dbraw/zinc/14/54/28/210145428.db2.gz	IRAVFMKPOYGCNF-SFHVURJKSA-N	1	1	372.557	3.530	10	30		FHEEMO
CCOC(=O)C1(C[C@@H]2CCCCO2)CC[NH+](CC#Cc2ccccc2)CC1	ZINC000055371090	210069224	/nfs/dbraw/zinc/06/92/24/210069224.db2.gz	PBCREQZWVJRRBX-NRFANRHFSA-N	1	1	369.505	3.643	10	30		FHEEMO
C=CCC[C@@H](C[N@H+]1C[C@@H]2CC=CC[C@@H]2C1)Oc1ccc(CN(C)C)cn1	ZINC000072421006	571053558	/nfs/dbraw/zinc/05/35/58/571053558.db2.gz	IUSRHYWCYRVQHP-HBMCJLEFSA-N	1	1	355.526	3.755	10	30		FHEEMO
C=CCC[C@@H](C[N@@H+]1C[C@@H]2CC=CC[C@@H]2C1)Oc1ccc(CN(C)C)cn1	ZINC000072421006	571053561	/nfs/dbraw/zinc/05/35/61/571053561.db2.gz	IUSRHYWCYRVQHP-HBMCJLEFSA-N	1	1	355.526	3.755	10	30		FHEEMO
C=CCC[C@H](C[N@H+]1C[C@@H]2CC=CC[C@@H]2C1)Oc1ccc(CN(C)C)cn1	ZINC000072421007	571053815	/nfs/dbraw/zinc/05/38/15/571053815.db2.gz	IUSRHYWCYRVQHP-QHAWAJNXSA-N	1	1	355.526	3.755	10	30		FHEEMO
C=CCC[C@H](C[N@@H+]1C[C@@H]2CC=CC[C@@H]2C1)Oc1ccc(CN(C)C)cn1	ZINC000072421007	571053817	/nfs/dbraw/zinc/05/38/17/571053817.db2.gz	IUSRHYWCYRVQHP-QHAWAJNXSA-N	1	1	355.526	3.755	10	30		FHEEMO
C=C[C@H]1C[N@H+]2CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000026846068	210183010	/nfs/dbraw/zinc/18/30/10/210183010.db2.gz	TZUGIFAYWNNSAO-AZQGJTAVSA-N	1	1	366.461	3.593	10	30	in-vitro	FHEEMO
C=C[C@H]1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000026846068	210183016	/nfs/dbraw/zinc/18/30/16/210183016.db2.gz	TZUGIFAYWNNSAO-AZQGJTAVSA-N	1	1	366.461	3.593	10	30	in-vitro	FHEEMO
C=CC[C@@H]1CC=C[C@@H](C)[N@@H+]1Cc1nc(-c2ccc(C(=O)OC)cc2)no1	ZINC000012760728	220026049	/nfs/dbraw/zinc/02/60/49/220026049.db2.gz	TWHDPVLVRGNDDV-RHSMWYFYSA-N	1	1	353.422	3.618	10	30		FHEEMO
C=CCCC(=O)NC[C@H](C)Oc1cccc(C[N@@H+](C)Cc2ccoc2)c1	ZINC000011997186	263369283	/nfs/dbraw/zinc/36/92/83/263369283.db2.gz	CWLYLEBVUFXQNI-KRWDZBQOSA-N	1	1	356.466	3.761	10	30		FHEEMO
C=CCC[C@H](C[N@H+]1CCCOCC1)Oc1ccc(-c2ccccc2)nn1	ZINC000072473083	571053877	/nfs/dbraw/zinc/05/38/77/571053877.db2.gz	OVRRWDZMNRSHCP-LJQANCHMSA-N	1	1	353.466	3.580	10	30		FHEEMO
CCOC(=O)[C@@H]1C[N@@H+](Cc2ccccc2Cl)C[C@H]1c1ccccc1C#N	ZINC000085348066	521140619	/nfs/dbraw/zinc/14/06/19/521140619.db2.gz	VDLRKMMYPPMKKT-RBUKOAKNSA-N	1	1	368.864	3.990	10	30		FHEEMO
C=CCC[C@H](C[N@H+]1CCCOCC1)Oc1ccc2cccc(OC)c2n1	ZINC000072470729	571053837	/nfs/dbraw/zinc/05/38/37/571053837.db2.gz	YCHIWYRAVHUSOP-GOSISDBHSA-N	1	1	356.466	3.679	10	30		FHEEMO
N#Cc1ccc(C[N@H+]2CCCN(C(=O)[C@@H]3C[C@@H]3C3CCCCC3)CC2)cc1	ZINC000159287609	568097730	/nfs/dbraw/zinc/09/77/30/568097730.db2.gz	VOEYFSIRTKQIIV-FGZHOGPDSA-N	1	1	365.521	3.809	10	30		FHEEMO
N#Cc1ccc(C[N@@H+]2CCCN(C(=O)[C@@H]3C[C@@H]3C3CCCCC3)CC2)cc1	ZINC000159287609	568097731	/nfs/dbraw/zinc/09/77/31/568097731.db2.gz	VOEYFSIRTKQIIV-FGZHOGPDSA-N	1	1	365.521	3.809	10	30		FHEEMO
N#Cc1ccc(C[N@H+]2CCCN(C(=O)[C@H]3C[C@@H]3C3CCCCC3)CC2)cc1	ZINC000159287740	568097822	/nfs/dbraw/zinc/09/78/22/568097822.db2.gz	VOEYFSIRTKQIIV-YADHBBJMSA-N	1	1	365.521	3.809	10	30		FHEEMO
N#Cc1ccc(C[N@@H+]2CCCN(C(=O)[C@H]3C[C@@H]3C3CCCCC3)CC2)cc1	ZINC000159287740	568097823	/nfs/dbraw/zinc/09/78/23/568097823.db2.gz	VOEYFSIRTKQIIV-YADHBBJMSA-N	1	1	365.521	3.809	10	30		FHEEMO
Cc1nn(C)c(C)c1NC(=O)[C@@]12CCC[C@@H]1C[N@@H+](Cc1ccccc1)C2	ZINC000328606656	571324036	/nfs/dbraw/zinc/32/40/36/571324036.db2.gz	SIJJELWGLSNHAJ-WIYYLYMNSA-N	1	1	352.482	3.927	10	30		FHEEMO
N#Cc1c(Cl)cccc1OC[C@H](O)C[N@H+]1CCC[C@H]1Cc1ccccc1	ZINC000014192237	560220993	/nfs/dbraw/zinc/22/09/93/560220993.db2.gz	HSTMYWDURDPUMY-ZWKOTPCHSA-N	1	1	370.880	3.658	10	30	in-vitro	FHEEMO
C[N@H+](Cc1nccs1)[C@H]1CC12CCN(c1cccc(F)c1C#N)CC2	ZINC000275466520	523603292	/nfs/dbraw/zinc/60/32/92/523603292.db2.gz	AHJCELIYIHJGLL-KRWDZBQOSA-N	1	1	356.470	3.645	10	30		FHEEMO
C[N@@H+](Cc1nccs1)[C@H]1CC12CCN(c1cccc(F)c1C#N)CC2	ZINC000275466520	523603296	/nfs/dbraw/zinc/60/32/96/523603296.db2.gz	AHJCELIYIHJGLL-KRWDZBQOSA-N	1	1	356.470	3.645	10	30		FHEEMO
Cc1cc(N2CCC3(C[C@H]3[N@H+](C)Cc3nccs3)CC2)c(C#N)c(C)n1	ZINC000328623957	571324631	/nfs/dbraw/zinc/32/46/31/571324631.db2.gz	CEYRQICKFNNMRI-GOSISDBHSA-N	1	1	367.522	3.518	10	30		FHEEMO
Cc1cc(N2CCC3(C[C@H]3[N@@H+](C)Cc3nccs3)CC2)c(C#N)c(C)n1	ZINC000328623957	571324632	/nfs/dbraw/zinc/32/46/32/571324632.db2.gz	CEYRQICKFNNMRI-GOSISDBHSA-N	1	1	367.522	3.518	10	30		FHEEMO
C=C(Cl)CC(=O)[C@H](C[N@@H+](C)Cc1ccccc1)NC(=O)OC(C)(C)C	ZINC000685959302	571142471	/nfs/dbraw/zinc/14/24/71/571142471.db2.gz	RGKDPXCPYARRHU-INIZCTEOSA-N	1	1	366.889	3.723	10	30		FHEEMO
C=C(Cl)CC(=O)[C@H](C[N@H+](C)Cc1ccccc1)NC(=O)OC(C)(C)C	ZINC000685959302	571142474	/nfs/dbraw/zinc/14/24/74/571142474.db2.gz	RGKDPXCPYARRHU-INIZCTEOSA-N	1	1	366.889	3.723	10	30		FHEEMO