smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CC[C@H](C#N)c1ccccc1	ZINC000029127413	563074909	/nfs/dbraw/zinc/07/49/09/563074909.db2.gz	WMXHTABCFYGUDV-NHCUHLMSSA-N	0	3	447.543	2.482	1	30		IEEFHN
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(N)c4ccccc4nc23)cc1	ZINC000031841026	563083509	/nfs/dbraw/zinc/08/35/09/563083509.db2.gz	LAXUPBAPADZLEF-UHFFFAOYSA-N	0	3	434.481	2.185	1	30		IEEFHN
Cc1cc(COc2ccc(C(=O)N[C@@H]3CC[NH2+]C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1	ZINC000028979360	563071558	/nfs/dbraw/zinc/07/15/58/563071558.db2.gz	FAAUHWULQKLSFX-RBBKRZOGSA-N	0	3	434.496	2.336	1	30		IEEFHN
CCOc1cccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1	ZINC000040392395	563099928	/nfs/dbraw/zinc/09/99/28/563099928.db2.gz	FPUNCSJOQHIHHN-XEYPJELSSA-N	0	3	430.524	2.278	1	30		IEEFHN
CN1CCN(c2nc3ccc(/N=C/N4CCCCC4)cc3nc2N2CCN(C)CC2)CC1	ZINC000053257446	563141636	/nfs/dbraw/zinc/14/16/36/563141636.db2.gz	HIYAVBQTNLXRPJ-NCELDCMTSA-N	0	3	436.608	2.279	1	30		IEEFHN
C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(=O)c1cccc(O)c1)[C@@H]3O5	ZINC000095555335	563181283	/nfs/dbraw/zinc/18/12/83/563181283.db2.gz	CXONYIWQLLTLGQ-HJUABUFYSA-N	0	3	448.519	2.237	1	30		IEEFHN
CCn1c2cc(OC[C@H](N)c3ccccc3)nc(C#CC(C)(C)O)c2nc1-c1nonc1N	ZINC000049089564	581095412	/nfs/dbraw/zinc/09/54/12/581095412.db2.gz	NPRGDRYIMFLLIG-HNNXBMFYSA-N	0	3	447.499	2.285	1	30		IEEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C[C@H](C#N)Cc1ccccc1	ZINC000029127415	563074902	/nfs/dbraw/zinc/07/49/02/563074902.db2.gz	VGSWFWOESBQVOY-LEWJYISDSA-N	0	3	447.543	2.167	1	30		IEEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(C[C@H](C#N)Cc2ccccc2)n1	ZINC000029127410	563074933	/nfs/dbraw/zinc/07/49/33/563074933.db2.gz	UAHBCQUYCIDKQZ-LEWJYISDSA-N	0	3	447.543	2.167	1	30		IEEFHN
CN(C)/C=N/c1cc(Cl)cc2nc(N3CCN(C)CC3)c(N3CCN(C)CC3)nc12	ZINC000026170349	563029371	/nfs/dbraw/zinc/02/93/71/563029371.db2.gz	YOCQTTMXSFKYLW-HZHRSRAPSA-N	0	3	430.988	2.008	1	30		IEEFHN
COc1cc2c(cc1OC)[C@@H](C(C)C)N(C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2	ZINC000040957484	563114837	/nfs/dbraw/zinc/11/48/37/563114837.db2.gz	UEQWIOPWDGYTKI-WCAVRKLYSA-N	0	3	442.560	2.408	1	30		IEEFHN
C[NH+](C)CC(C)(C)Cn1cnc2cc(C(=O)NC(=O)NCCCCCC(=O)N[O-])ccc21	ZINC000049034396	563136107	/nfs/dbraw/zinc/13/61/07/563136107.db2.gz	YAGVQXLSIRXWHW-UHFFFAOYSA-N	0	3	446.552	2.129	1	30		IEEFHN
CN1CCN(CCCCN2C(=O)CN(N=C3CCOc4ccc(Cl)cc43)C2=O)CC1	ZINC000040914747	563111283	/nfs/dbraw/zinc/11/12/83/563111283.db2.gz	HCCQMWRXEKOJGI-PTGBLXJZSA-N	0	3	433.940	2.118	1	30		IEEFHN
N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCc2nc(-c3ccc(F)cc3)sc2C1	ZINC000040955182	563114591	/nfs/dbraw/zinc/11/45/91/563114591.db2.gz	KZUMVCZJLNJWHF-IRXDYDNUSA-N	0	3	441.532	2.456	1	30		IEEFHN
N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(OCCCF)cc1	ZINC000043197234	563119355	/nfs/dbraw/zinc/11/93/55/563119355.db2.gz	IKYZBDHXQOQUNJ-IBGZPJMESA-N	0	3	430.480	2.448	1	30		IEEFHN
CCS(=O)(=O)Nc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)[N-]C(N)=[NH2+])cc1	ZINC000029040190	563071978	/nfs/dbraw/zinc/07/19/78/563071978.db2.gz	CKOQHKLNIYVCDV-UHFFFAOYSA-N	0	3	425.514	2.384	1	30		IEEFHN
N#Cc1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1	ZINC000095561402	563182440	/nfs/dbraw/zinc/18/24/40/563182440.db2.gz	KLPJSXVRXSMWBK-GOSISDBHSA-N	0	3	446.507	2.034	1	30		IEEFHN
C#CCN(CCN1CCN(c2ccccc2OC)CC1)[C@@H]1CCc2nc(N)sc2C1	ZINC000040893502	563110179	/nfs/dbraw/zinc/11/01/79/563110179.db2.gz	GUCAXHFLECNGRL-GOSISDBHSA-N	0	3	425.602	2.349	1	30	in-vivo	IEEFHN
C[C@H](N)C(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OC/C=C\CO2	ZINC000028962766	563070935	/nfs/dbraw/zinc/07/09/35/563070935.db2.gz	BEDVLUBCZFHNBK-ZMWSMAPVSA-N	0	3	443.851	2.259	1	30		IEEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CC[C@H](C#N)c2ccccc2)n1	ZINC000029127357	563074949	/nfs/dbraw/zinc/07/49/49/563074949.db2.gz	XOOHAVZSZVLUFG-NHCUHLMSSA-N	0	3	447.543	2.482	1	30		IEEFHN
Cc1cc(COc2ccc(C(=O)N[C@@H]3C[NH2+]CC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1	ZINC000028979370	563071617	/nfs/dbraw/zinc/07/16/17/563071617.db2.gz	LLSVCNPSBKMSMJ-RBBKRZOGSA-N	0	3	434.496	2.336	1	30		IEEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CC[C@@H](C#N)c2ccccc2)n1	ZINC000029127356	563074899	/nfs/dbraw/zinc/07/48/99/563074899.db2.gz	XOOHAVZSZVLUFG-LEWJYISDSA-N	0	3	447.543	2.482	1	30		IEEFHN
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(S(=O)(=O)c2cccc3ccccc32)CC1	ZINC000095586902	563189412	/nfs/dbraw/zinc/18/94/12/563189412.db2.gz	LEAQSGFGYZSYEM-RQIDZSJNSA-N	0	3	438.553	2.081	1	30		IEEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(C[C@@H](C#N)Cc2ccccc2)n1	ZINC000029127411	563074930	/nfs/dbraw/zinc/07/49/30/563074930.db2.gz	UAHBCQUYCIDKQZ-NHCUHLMSSA-N	0	3	447.543	2.167	1	30		IEEFHN
CC(=O)OC[C@H](C)C1=C(OC(C)=O)C(O)C2=C(C1=O)[C@@H]1C[C@H]3C(C)(C)CCC[C@]23C(=O)O1	ZINC000049792851	563139846	/nfs/dbraw/zinc/13/98/46/563139846.db2.gz	OHBCQBLMPCGYAH-ZXAMVPOBSA-N	0	3	446.496	2.385	1	30		IEEFHN
N#Cc1ccccc1CN1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1=O	ZINC000071334090	563162542	/nfs/dbraw/zinc/16/25/42/563162542.db2.gz	BQLQJJYOUIPPNQ-QGZVFWFLSA-N	0	3	430.430	2.106	1	30		IEEFHN
Cc1cc(COc2ccc(C(=O)N[C@H]3C[NH2+]CC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1	ZINC000003817636	562938700	/nfs/dbraw/zinc/93/87/00/562938700.db2.gz	LLSVCNPSBKMSMJ-UNMCSNQZSA-N	0	3	434.496	2.336	1	30		IEEFHN
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/CCN(C)C)c1C3	ZINC000026742375	563036219	/nfs/dbraw/zinc/03/62/19/563036219.db2.gz	XBTWLFAEKFSCJN-YXXFYMNXSA-N	0	3	446.507	2.060	1	30		IEEFHN
C=CC[C@H](NC(C)=O)[C@H](O)CN[C@H]1CC2(CC(O)C2)Oc2ncc(CC(C)(C)C)cc21	ZINC000084653649	563175045	/nfs/dbraw/zinc/17/50/45/563175045.db2.gz	VZTLFHHYQQNUSZ-VZZXPJENSA-N	0	3	431.577	2.419	1	30		IEEFHN
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3ccncc3)CC2)cc1	ZINC000028816886	563064614	/nfs/dbraw/zinc/06/46/14/563064614.db2.gz	VRQPNJFSKYEBCN-UHFFFAOYSA-N	0	3	443.525	2.050	1	30		IEEFHN
N#Cc1ccc(CN(C(=O)c2ccc(C#N)cc2)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1	ZINC000028640263	563060081	/nfs/dbraw/zinc/06/00/81/563060081.db2.gz	YRQVFVPVAUKNHM-VXKWHMMOSA-N	0	3	445.548	2.336	1	30		IEEFHN
CC(=O)OC[C@H](C)C1=C(OC(C)=O)C(O)C2=C(C1=O)[C@@H]1C[C@H]3C(C)(C)CCC[C@]23C(=O)O1	ZINC000049792852	563139903	/nfs/dbraw/zinc/13/99/03/563139903.db2.gz	OHBCQBLMPCGYAH-JDDGANCYSA-N	0	3	446.496	2.385	1	30		IEEFHN
CC#CCn1c(=O)c2c(ccn2Cc2nc(C)c3ccccc3n2)nc1N1CCC[C@@H](N)C1	ZINC000095603210	563193361	/nfs/dbraw/zinc/19/33/61/563193361.db2.gz	HAQUATJUWAHZDQ-GOSISDBHSA-N	0	3	441.539	2.449	1	30		IEEFHN
C=C1C(=O)[C@]23[C@H](O)C1C(=O)C[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3OC(C)=O	ZINC000096902267	563197502	/nfs/dbraw/zinc/19/75/02/563197502.db2.gz	ZJTQVLHYMFFVCC-DCMYVXTHSA-N	0	3	432.513	2.387	1	30		IEEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C[C@@H](C#N)Cc1ccccc1	ZINC000029127416	563074911	/nfs/dbraw/zinc/07/49/11/563074911.db2.gz	VGSWFWOESBQVOY-NHCUHLMSSA-N	0	3	447.543	2.167	1	30		IEEFHN
C=CCCOc1ccccc1C(=O)NCCNC[C@H](O)COc1cccc2c1OCCO2	ZINC000029214048	563076745	/nfs/dbraw/zinc/07/67/45/563076745.db2.gz	ZLNKPHWKTFXGNF-SFHVURJKSA-N	0	3	442.512	2.172	1	30		IEEFHN
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1c(F)c(F)c(F)c(F)c1F	ZINC000036310934	563092762	/nfs/dbraw/zinc/09/27/62/563092762.db2.gz	LVHFECUUSOEQCU-ZCFIWIBFSA-N	0	3	443.298	2.295	1	30		IEEFHN
CC#CCn1c(=O)c2c(ccn2Cc2nc3ccccc3nc2C)nc1N1CCC[C@@H](N)C1	ZINC000095603619	563193477	/nfs/dbraw/zinc/19/34/77/563193477.db2.gz	IXYAJTRFLZYWBV-GOSISDBHSA-N	0	3	441.539	2.449	1	30		IEEFHN
C=CCCOc1ccccc1C(=O)NCCNC[C@@H](O)COc1cccc2c1OCCO2	ZINC000029214053	563076713	/nfs/dbraw/zinc/07/67/13/563076713.db2.gz	ZLNKPHWKTFXGNF-GOSISDBHSA-N	0	3	442.512	2.172	1	30		IEEFHN
C#CCN(CCN1CCN(c2ccccc2OC)CC1)[C@H]1CCc2nc(N)sc2C1	ZINC000040893505	563110193	/nfs/dbraw/zinc/11/01/93/563110193.db2.gz	GUCAXHFLECNGRL-SFHVURJKSA-N	0	3	425.602	2.349	1	30	in-vivo	IEEFHN
CC#CCn1c(=O)c2c(ccn2Cc2cnc3ccccc3n2)nc1N1CCC[C@@H](N)C1	ZINC000095602970	563193268	/nfs/dbraw/zinc/19/32/68/563193268.db2.gz	BCAXRNPJOMIUFG-QGZVFWFLSA-N	0	3	427.512	2.140	1	30		IEEFHN
COc1ccc(-n2c3nc(N4CCNCC4)ncc3nc(-c3cccc(C#N)c3)c2=O)cc1	ZINC000004238860	132271275	/nfs/dbraw/zinc/27/12/75/132271275.db2.gz	SWMHYVXJFQIYOL-UHFFFAOYSA-N	0	3	439.479	2.133	1	30		IEEFHN
CN(CC#CCN1CCCC1)C(=O)CCCCCNC(=O)CCNC(=O)OC(C)(C)C	ZINC000027857455	563047492	/nfs/dbraw/zinc/04/74/92/563047492.db2.gz	FCBDFICRUKNKER-UHFFFAOYSA-N	0	3	436.597	2.135	1	30		IEEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CC[C@@H](C#N)c1ccccc1	ZINC000029127412	563074904	/nfs/dbraw/zinc/07/49/04/563074904.db2.gz	WMXHTABCFYGUDV-LEWJYISDSA-N	0	3	447.543	2.482	1	30		IEEFHN
COc1cc2c(cc1OC)[C@H](C(C)C)N(C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2	ZINC000040957487	563114810	/nfs/dbraw/zinc/11/48/10/563114810.db2.gz	UEQWIOPWDGYTKI-LTMIRXACSA-N	0	3	442.560	2.408	1	30		IEEFHN
CC(C)N1C(=O)C(=O)N=C1NC(=NCCCN(C)C)Nc1ccc(Cl)c(Cl)c1	ZINC000066098425	563157992	/nfs/dbraw/zinc/15/79/92/563157992.db2.gz	GZVXYACAASAJEL-UHFFFAOYSA-N	0	3	427.336	2.436	1	30		IEEFHN
C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(=O)c1cccc(N)c1)[C@@H]3O5	ZINC000095556820	563181617	/nfs/dbraw/zinc/18/16/17/563181617.db2.gz	ANIPKBHQLXNORM-HJUABUFYSA-N	0	3	447.535	2.113	1	30		IEEFHN
CN(C)CCNC(=S)N/N=C\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1	ZINC000096933188	563199042	/nfs/dbraw/zinc/19/90/42/563199042.db2.gz	IHYNYKAZOBIMFD-OYKKKHCWSA-N	0	3	437.573	2.265	1	30		IEEFHN