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](NCc1ccc(I)o1)c1ccc(C#N)cc1	ZINC000037652044	205029765	/nfs/dbraw/zinc/02/97/65/205029765.db2.gz	IDDKLUJSOQFWKJ-SNVBAGLBSA-N	0	1	352.175	3.607	10	30		FHEEMN
N=C(NOC(=O)c1cccc(F)c1)c1ccc(OCc2ccccc2)cc1	ZINC000020522787	526810693	/nfs/dbraw/zinc/81/06/93/526810693.db2.gz	PRANNVOHGBPDOL-UHFFFAOYSA-N	0	1	364.376	3.882	10	30		FHEEMN
C=CCC[C@H](CN1CCSCC1)Oc1ccc(-c2ccccc2)nn1	ZINC000072407977	571053898	/nfs/dbraw/zinc/05/38/98/571053898.db2.gz	HSNSVVDYKNWZRC-GOSISDBHSA-N	0	1	355.507	3.906	10	30		FHEEMN
CC(=O)NC1CCC(N[C@@H](c2nc(C(C)C)no2)C2CCOCC2)CC1	ZINC000328632408	571325406	/nfs/dbraw/zinc/32/54/06/571325406.db2.gz	RTBWBZYEQHKHDG-OFLPRAFFSA-N	0	1	364.490	3.538	10	30		FHEEMN
Cn1c2ccccc2nc1NN=Cc1cc([N+](=O)[O-])ccc1OC(F)F	ZINC000005072502	204190490	/nfs/dbraw/zinc/19/04/90/204190490.db2.gz	HOGNZVZTZCTNNN-DJKKODMXSA-N	0	1	361.308	3.529	10	30		FHEEMN
CCOc1cccc(C=Nn2c(=S)[nH]nc2-c2ccc(OC)cc2)c1O	ZINC000001239416	521316780	/nfs/dbraw/zinc/31/67/80/521316780.db2.gz	XXJZQKJFWSZHDZ-ODLFYWEKSA-N	0	1	370.434	3.603	10	30		FHEEMN
CN(C)c1ccc(C=[NH+][N-]c2c(F)c(F)cc(F)c2F)cc1[N+](=O)[O-]	ZINC000007737732	204305984	/nfs/dbraw/zinc/30/59/84/204305984.db2.gz	PLPXSWCNDLMNIQ-IFRROFPPSA-N	0	1	356.279	3.663	10	30		FHEEMN
N#Cc1ccccc1NC(=O)c1cnc2c(cccc2C(F)(F)F)c1O	ZINC000040176996	205062231	/nfs/dbraw/zinc/06/22/31/205062231.db2.gz	CGXQXFOHDCJAHW-UHFFFAOYSA-N	0	1	357.291	3.671	10	30		FHEEMN
CC(=O)N[C@]1(c2noc(C)n2)CCN(Cc2csc3ccccc23)C1	ZINC000328625053	571324745	/nfs/dbraw/zinc/32/47/45/571324745.db2.gz	KISGCYDFUOVGPM-GOSISDBHSA-N	0	1	356.451	3.670	10	30		FHEEMN
Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nccs2)cc1	ZINC000096336083	209152399	/nfs/dbraw/zinc/15/23/99/209152399.db2.gz	DVFLMSHGSFWQHL-HNNXBMFYSA-N	0	1	366.398	3.827	10	30		FHEEMN
C=CC[C@](O)(c1ccc(C)cc1)[C@H](CN1CCOCC1)c1ccccc1	ZINC000020868565	206747215	/nfs/dbraw/zinc/74/72/15/206747215.db2.gz	GWQHFYRCXRDEFX-PKTZIBPZSA-N	0	1	351.490	3.875	10	30		FHEEMN
CCc1n[nH]c(=S)n1N=Cc1ccc(OCc2ccccc2)c(OC)c1	ZINC000033316199	263395602	/nfs/dbraw/zinc/39/56/02/263395602.db2.gz	BTUYAWYIPNWCNA-NDENLUEZSA-N	0	1	368.462	3.973	10	30		FHEEMN
C=CC[C@@](O)(c1ccc(C)cc1)[C@@H](CN1CCOCC1)c1ccccc1	ZINC000020868562	571331858	/nfs/dbraw/zinc/33/18/58/571331858.db2.gz	GWQHFYRCXRDEFX-XZOQPEGZSA-N	0	1	351.490	3.875	10	30		FHEEMN
Cc1cccc(Cl)c1COc1ccc(C=NNc2n[nH]c(=S)[nH]2)o1	ZINC000020291633	524479664	/nfs/dbraw/zinc/47/96/64/524479664.db2.gz	BAAHBCIFEKMDCL-REZTVBANSA-N	0	1	363.830	3.673	10	30		FHEEMN
CC(=O)N[C@@]1(c2noc(C)n2)CCN(Cc2csc3ccccc23)C1	ZINC000328625054	571324733	/nfs/dbraw/zinc/32/47/33/571324733.db2.gz	KISGCYDFUOVGPM-SFHVURJKSA-N	0	1	356.451	3.670	10	30		FHEEMN
Oc1ccc(Br)cc1C=Nn1c(=S)[nH]nc1-c1ccco1	ZINC000102494868	209236467	/nfs/dbraw/zinc/23/64/67/209236467.db2.gz	KYJFDVAARWOXGC-CHHVJCJISA-N	0	1	365.212	3.551	10	30		FHEEMN
COc1cc(C=NNc2ccccc2[N+](=O)[O-])cc(Br)c1O	ZINC000005163136	207085001	/nfs/dbraw/zinc/08/50/01/207085001.db2.gz	UNHMMBUISAUCMB-LZYBPNLTSA-N	0	1	366.171	3.518	10	30		FHEEMN
O=[N+]([O-])c1ccc(Cl)c(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	ZINC000100031265	209207022	/nfs/dbraw/zinc/20/70/22/209207022.db2.gz	QMNOTHHNKFKMOR-VIZOYTHASA-N	0	1	365.689	3.511	10	30		FHEEMN
O=[N+]([O-])c1ccc(Cl)c(C=N[N-]c2nc3nc4ccccc4c-3[nH][nH+]2)c1	ZINC000005777012	207116193	/nfs/dbraw/zinc/11/61/93/207116193.db2.gz	SKJOYRLQYQKPOZ-QGMBQPNBSA-N	0	1	367.756	3.514	10	30		FHEEMN
COc1ccc(O)c(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1	ZINC000005916203	207121540	/nfs/dbraw/zinc/12/15/40/207121540.db2.gz	ZWMSORPBLNMGBL-UFWORHAWSA-N	0	1	355.272	3.774	10	30		FHEEMN
N#Cc1ccc(NC(=O)c2cnc3cc(C(F)(F)F)ccc3c2O)cc1	ZINC000041055874	208280213	/nfs/dbraw/zinc/28/02/13/208280213.db2.gz	KXHFGNNRUXQWOT-UHFFFAOYSA-N	0	1	357.291	3.671	10	30		FHEEMN
C=CC[C@](O)(c1ccc(C)cc1)[C@@H](CN1CCOCC1)c1ccccc1	ZINC000020868559	571331848	/nfs/dbraw/zinc/33/18/48/571331848.db2.gz	GWQHFYRCXRDEFX-GOTSBHOMSA-N	0	1	351.490	3.875	10	30		FHEEMN
COc1ccc(O)c(CN=Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1	ZINC000005916200	207122588	/nfs/dbraw/zinc/12/25/88/207122588.db2.gz	MLXJQNMZXSHOII-UFWORHAWSA-N	0	1	355.272	3.774	10	30		FHEEMN
NC(=S)NN=C1[C@@H]2CCC[C@H]1[C@H](c1ccccc1)N[C@H]2c1ccccc1	ZINC000006252494	207133837	/nfs/dbraw/zinc/13/38/37/207133837.db2.gz	FZBXSVPFDCIYND-RDGPPVDQSA-N	0	1	364.518	3.678	10	30		FHEEMN
C[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccn1)O2	ZINC000041511709	208285235	/nfs/dbraw/zinc/28/52/35/208285235.db2.gz	TZGLLNXSUUPFCB-VCRXTVNUSA-N	0	1	350.418	3.778	10	30		FHEEMN
OCCC#Cc1ccc(CN2CCc3onc(-c4ccccc4)c3C2)cc1	ZINC000014948117	568112842	/nfs/dbraw/zinc/11/28/42/568112842.db2.gz	OVUYSCBFJLQHDA-UHFFFAOYSA-N	0	1	358.441	3.634	10	30		FHEEMN
COc1c(O)cc(C=NNc2ccccc2[N+](=O)[O-])cc1Br	ZINC000005660943	207110990	/nfs/dbraw/zinc/11/09/90/207110990.db2.gz	VYBKSOCQCBNNAY-LZYBPNLTSA-N	0	1	366.171	3.518	10	30		FHEEMN
CCCCc1ccc(CC2S/C(=N\N=C/c3ccco3)NC2=O)cc1	ZINC000033386850	521273223	/nfs/dbraw/zinc/27/32/23/521273223.db2.gz	MTTKKYWVJUYXSP-VJOZSWGJSA-N	0	1	355.463	3.786	10	30		FHEEMN
C=CCC[C@@H](CN1CCSCC1)Oc1ccc(-c2ccccc2)nn1	ZINC000072407976	571053789	/nfs/dbraw/zinc/05/37/89/571053789.db2.gz	HSNSVVDYKNWZRC-SFHVURJKSA-N	0	1	355.507	3.906	10	30		FHEEMN
N#Cc1ccc(C[N@H+]2Cc3cc(C(F)(F)F)ccc3C[C@H]2C(=O)[O-])cc1	ZINC000016082872	211155149	/nfs/dbraw/zinc/15/51/49/211155149.db2.gz	UEBKNVDOURDZJL-KRWDZBQOSA-N	0	1	360.335	3.589	10	30		FHEEMN
N#Cc1ccc(C[N@@H+]2Cc3cc(C(F)(F)F)ccc3C[C@H]2C(=O)[O-])cc1	ZINC000016082872	211155153	/nfs/dbraw/zinc/15/51/53/211155153.db2.gz	UEBKNVDOURDZJL-KRWDZBQOSA-N	0	1	360.335	3.589	10	30		FHEEMN
C=CCNC(=O)c1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1	ZINC000034668634	518934755	/nfs/dbraw/zinc/93/47/55/518934755.db2.gz	CALDVGSHVCPYCK-UHFFFAOYSA-N	0	1	369.896	3.578	10	30		FHEEMN
CCCCc1ccc(CC2S/C(=N\N=C/c3ccco3)NC2=O)cc1	ZINC000033386849	521274778	/nfs/dbraw/zinc/27/47/78/521274778.db2.gz	MTTKKYWVJUYXSP-IZQLPPHKSA-N	0	1	355.463	3.786	10	30		FHEEMN
N=C(Cc1ccc(Cl)cc1Cl)NOC(=O)CCc1ccccc1	ZINC000017083892	526814578	/nfs/dbraw/zinc/81/45/78/526814578.db2.gz	HBLJRUZQNONOIN-UHFFFAOYSA-N	0	1	351.233	3.984	10	30		FHEEMN
CCOc1cc(C=Nn2c(=S)[nH]nc2-c2ccccc2)ccc1OC	ZINC000096708570	520647704	/nfs/dbraw/zinc/64/77/04/520647704.db2.gz	VFXMAEAQXJGBRP-UNOMPAQXSA-N	0	1	354.435	3.897	10	30		FHEEMN
CC(=O)NC1CCC(N[C@H](c2nc(C(C)C)no2)C2CCOCC2)CC1	ZINC000328632407	571325256	/nfs/dbraw/zinc/32/52/56/571325256.db2.gz	RTBWBZYEQHKHDG-JCYILVPMSA-N	0	1	364.490	3.538	10	30		FHEEMN
C=CC[C@@](O)(c1ccc(C)cc1)[C@H](CN1CCOCC1)c1ccccc1	ZINC000020868569	210155458	/nfs/dbraw/zinc/15/54/58/210155458.db2.gz	GWQHFYRCXRDEFX-DHIUTWEWSA-N	0	1	351.490	3.875	10	30		FHEEMN
N#Cc1ccc(C[N@H+]2Cc3cc(C(F)(F)F)ccc3C[C@@H]2C(=O)[O-])cc1	ZINC000016082873	211155907	/nfs/dbraw/zinc/15/59/07/211155907.db2.gz	UEBKNVDOURDZJL-QGZVFWFLSA-N	0	1	360.335	3.589	10	30		FHEEMN
N#Cc1ccc(C[N@@H+]2Cc3cc(C(F)(F)F)ccc3C[C@@H]2C(=O)[O-])cc1	ZINC000016082873	211155911	/nfs/dbraw/zinc/15/59/11/211155911.db2.gz	UEBKNVDOURDZJL-QGZVFWFLSA-N	0	1	360.335	3.589	10	30		FHEEMN
C=CCCC(=O)NC[C@@H](C)Oc1cccc(CN(C)Cc2ccoc2)c1	ZINC000011997188	263369077	/nfs/dbraw/zinc/36/90/77/263369077.db2.gz	CWLYLEBVUFXQNI-QGZVFWFLSA-N	0	1	356.466	3.761	10	30		FHEEMN
COc1sc(SC)cc1C=NNc1nnc2c(n1)[nH]c1ccccc12	ZINC000006380386	570646332	/nfs/dbraw/zinc/64/63/32/570646332.db2.gz	RQYFNTILUXSXQV-CAOOACKPSA-N	0	1	370.463	3.744	10	30		FHEEMN
OCC#Cc1ccc(C[N@H+]2CCC[C@@]3(C=Cc4ccccc4O3)CC2)cc1	ZINC000065531200	210099234	/nfs/dbraw/zinc/09/92/34/210099234.db2.gz	WVIHVYHUCMYTCN-XMMPIXPASA-N	0	1	359.469	3.861	10	30		FHEEMN
Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nccs2)cc1	ZINC000096336082	222116208	/nfs/dbraw/zinc/11/62/08/222116208.db2.gz	DVFLMSHGSFWQHL-OAHLLOKOSA-N	0	1	366.398	3.827	10	30		FHEEMN
N#Cc1cc(F)c(C(=O)NC[C@H]2CCCCN2Cc2ccccc2)c(F)c1	ZINC000128645799	568114523	/nfs/dbraw/zinc/11/45/23/568114523.db2.gz	YPDUNEKFFXORLY-QGZVFWFLSA-N	0	1	369.415	3.621	10	30		FHEEMN
CCOC(=O)[C@@H]([C@@H](CC(=O)c1ccccc1)c1ccc(C)cc1)[N+](=O)[O-]	ZINC000100223860	222239748	/nfs/dbraw/zinc/23/97/48/222239748.db2.gz	PFFWXKPZBOKTSR-PKOBYXMFSA-N	0	1	355.390	3.560	10	30		FHEEMN
Cc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)o1	ZINC000005260183	570623006	/nfs/dbraw/zinc/62/30/06/570623006.db2.gz	IHEBJUWUZKIQCU-YBFXNURJSA-N	0	1	370.434	3.546	10	30		FHEEMN
C=CC[C@@H]1CC=C[C@@H](C)N1Cc1nc(-c2ccc(C(=O)OC)cc2)no1	ZINC000012760728	220026053	/nfs/dbraw/zinc/02/60/53/220026053.db2.gz	TWHDPVLVRGNDDV-RHSMWYFYSA-N	0	1	353.422	3.618	10	30		FHEEMN
O=c1[nH][nH]c2c1[C@H](c1cc(Cl)cc(Cl)c1O)C1=C(CCCC1=O)N2	ZINC000018195904	220228203	/nfs/dbraw/zinc/22/82/03/220228203.db2.gz	QBKVPTLGVWWLCH-LLVKDONJSA-N	0	1	366.204	3.692	10	30		FHEEMN
Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cccs3)cc2)n1	ZINC000100039171	222232895	/nfs/dbraw/zinc/23/28/95/222232895.db2.gz	VHYHQHCEUUXPLH-WOJGMQOQSA-N	0	1	372.475	3.706	10	30		FHEEMN
COc1cc(Br)cc(CN=Nc2ccccc2[N+](=O)[O-])c1O	ZINC000005661030	570632630	/nfs/dbraw/zinc/63/26/30/570632630.db2.gz	ACZHXGKHLDYLFI-LZYBPNLTSA-N	0	1	366.171	3.518	10	30		FHEEMN
C=CCCC(=O)NC[C@H](C)Oc1cccc(CN(C)Cc2ccoc2)c1	ZINC000011997186	263369286	/nfs/dbraw/zinc/36/92/86/263369286.db2.gz	CWLYLEBVUFXQNI-KRWDZBQOSA-N	0	1	356.466	3.761	10	30		FHEEMN
C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C)CC1	ZINC000005800358	132306072	/nfs/dbraw/zinc/30/60/72/132306072.db2.gz	GNJNAQXLBVPQJY-UHFFFAOYSA-N	0	1	359.477	3.538	10	30		FHEEMN
N#Cc1cnc(Nc2[nH]ccc3nc(-c4c(F)cccc4Cl)nc2-3)cn1	ZINC000098178688	222230422	/nfs/dbraw/zinc/23/04/22/222230422.db2.gz	AOOGJBWSYNIURU-UHFFFAOYSA-N	0	1	365.759	3.823	10	30		FHEEMN
CCOC(=O)[C@@H]([C@H](CC(=O)c1ccccc1)c1ccc(C)cc1)[N+](=O)[O-]	ZINC000100223868	222239836	/nfs/dbraw/zinc/23/98/36/222239836.db2.gz	PFFWXKPZBOKTSR-IEBWSBKVSA-N	0	1	355.390	3.560	10	30		FHEEMN
Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C\c3cccs3)cc2)n1	ZINC000005332478	263340214	/nfs/dbraw/zinc/34/02/14/263340214.db2.gz	VHYHQHCEUUXPLH-WQRHYEAKSA-N	0	1	372.475	3.706	10	30		FHEEMN
NC(=S)NN=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1)N[C@H]2c1ccccc1	ZINC000006252447	570644457	/nfs/dbraw/zinc/64/44/57/570644457.db2.gz	FZBXSVPFDCIYND-SEXKYXSUSA-N	0	1	364.518	3.678	10	30		FHEEMN
O=c1[nH][nH]c2c1[C@@H](c1cc(Cl)cc(Cl)c1O)C1=C(CCCC1=O)N2	ZINC000018195905	220228415	/nfs/dbraw/zinc/22/84/15/220228415.db2.gz	QBKVPTLGVWWLCH-NSHDSACASA-N	0	1	366.204	3.692	10	30		FHEEMN
CC(C)(C)n1ncc(SC/C(=N\O)c2ccccc2)c(Cl)c1=O	ZINC000096902465	519172336	/nfs/dbraw/zinc/17/23/36/519172336.db2.gz	SLGOEGIPBBPDPK-XDHOZWIPSA-N	0	1	351.859	3.622	10	30		FHEEMN
CCOC(=O)[C@H]([C@H](CC(=O)c1ccccc1)c1ccc(C)cc1)[N+](=O)[O-]	ZINC000100223871	222239627	/nfs/dbraw/zinc/23/96/27/222239627.db2.gz	PFFWXKPZBOKTSR-MJGOQNOKSA-N	0	1	355.390	3.560	10	30		FHEEMN
C=C[C@@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc21	ZINC000105152039	222365660	/nfs/dbraw/zinc/36/56/60/222365660.db2.gz	LBXIBQQYUBUMMK-AJAKECSLSA-N	0	1	366.461	3.744	10	30		FHEEMN