smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)C1c2nc3cccc4cccc(c43)n2C=C(C(C)=O)[C@@H]1CC(C)=O	ZINC000005582664	204141772	/nfs/dbraw/zinc/14/17/72/204141772.db2.gz	ILTKWLLSSGRLGS-INIZCTEOSA-N	0	1	390.439	3.928	1	30		GHEFMN
CCCCCCCc1nc(-c2ccc(C[NH2+]CCC[P@](=O)([O-])O)cc2)no1	ZINC000036178226	205008645	/nfs/dbraw/zinc/00/86/45/205008645.db2.gz	VKXANKHCILEVSX-UHFFFAOYSA-N	0	1	395.440	3.907	1	30		GHEFMN
CC1(C)C(=NN2C(=O)CNC2=S)C[C@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000045339687	205095727	/nfs/dbraw/zinc/09/57/27/205095727.db2.gz	VTJOCFGOABKEDA-KFKOUXENSA-N	0	1	392.528	3.561	1	30		GHEFMN
O=c1c2ccccc2nc(N=NCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1	ZINC000100479200	205608582	/nfs/dbraw/zinc/60/85/82/205608582.db2.gz	GSYLIBKONXYFGQ-HMAPJEAMSA-N	0	1	385.383	3.740	1	30		GHEFMN
N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3ccccc3)CC2)cc1	ZINC000072184627	205317276	/nfs/dbraw/zinc/31/72/76/205317276.db2.gz	OGNJIBCQHDUCGH-XMMPIXPASA-N	0	1	396.494	3.937	1	30		GHEFMN
Cc1ccc([C@H]2CC(=NN3C(=O)CNC3=S)C[C@H](c3ccc(C)cc3)N2)cc1	ZINC000045347572	205095588	/nfs/dbraw/zinc/09/55/88/205095588.db2.gz	WSTIDDCSHZCWDJ-WOJBJXKFSA-N	0	1	392.528	3.542	1	30		GHEFMN
CC(=O)Oc1ccc(C=CC(=O)C=C(O)C=Cc2ccc(OC(C)=O)cc2)cc1	ZINC000064491740	205190461	/nfs/dbraw/zinc/19/04/61/205190461.db2.gz	LOGRCMLRTQLKSI-LQIBPGRFSA-N	0	1	392.407	3.792	1	30		GHEFMN
CCCCCCCCc1ccc(CC[C@]([NH3+])(/C=C/[P@](=O)([O-])O)CO)cc1	ZINC000071319031	205280641	/nfs/dbraw/zinc/28/06/41/205280641.db2.gz	YWQUROWPKWKDNA-APHAIJBRSA-N	0	1	383.469	3.903	1	30		GHEFMN
N#Cc1c(-c2ccco2)nc(=S)[nH]c1N1CCN(Cc2ccccc2)CC1	ZINC000096910389	136187763	/nfs/dbraw/zinc/18/77/63/136187763.db2.gz	JJXOUIBMDVRXIV-UHFFFAOYSA-N	0	1	377.473	3.593	1	30		GHEFMN
N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(C4CC4)n3)cc2)cc1	ZINC000040972756	205077009	/nfs/dbraw/zinc/07/70/09/205077009.db2.gz	SXYGMTQRIDWFFQ-UHFFFAOYSA-N	0	1	375.453	3.720	1	30		GHEFMN
CC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2ccccc2)cc(Cl)c1O	ZINC000096913612	208328433	/nfs/dbraw/zinc/32/84/33/208328433.db2.gz	BXNQXBIBLAGXOO-UHFFFAOYSA-N	0	1	395.850	3.982	1	30		GHEFMN
N#Cc1c[nH]c(C(=O)Nc2ccc(-c3cc[n+]([O-])cc3)cc2C2=CCCCC2)n1	ZINC000053296414	222010085	/nfs/dbraw/zinc/01/00/85/222010085.db2.gz	UNUQXPAOWFSCKS-UHFFFAOYSA-N	0	1	385.427	3.791	1	30		GHEFMN
CCN1CCN(/C(=N\c2ccccc2Cl)c2ccc(C(=O)OC)cc2)CC1	ZINC000029463132	207362000	/nfs/dbraw/zinc/36/20/00/207362000.db2.gz	ABACXMSOOFDFCJ-ATJXCDBQSA-N	0	1	385.895	3.842	1	30		GHEFMN
Cc1c2[nH]c(=O)[nH]c2cc(C#CCN2CCC(Cc3ccc(F)cc3)CC2)c1C	ZINC000028227949	206255069	/nfs/dbraw/zinc/25/50/69/206255069.db2.gz	BMQSCGQRSBYMBP-UHFFFAOYSA-N	0	1	391.490	3.918	1	30		GHEFMN
N=C(N)NN=Cc1ccc(-c2ccc(Br)cc2C(F)(F)F)o1	ZINC000095556429	208232960	/nfs/dbraw/zinc/23/29/60/208232960.db2.gz	YHJDDQZWQGAPGR-CGOBSMCZSA-N	0	1	375.148	3.545	1	30		GHEFMN
C=CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1	ZINC000028218836	206255830	/nfs/dbraw/zinc/25/58/30/206255830.db2.gz	HGRRYHHGUKKHBB-UHFFFAOYSA-N	0	1	384.457	3.721	1	30		GHEFMN
CCOC(=O)C1c2nc3cccc4cccc(c43)n2C=C(C(C)=O)[C@H]1CC(C)=O	ZINC000001862343	206393800	/nfs/dbraw/zinc/39/38/00/206393800.db2.gz	ILTKWLLSSGRLGS-MRXNPFEDSA-N	0	1	390.439	3.928	1	30		GHEFMN
CC[C@]12Cc3cc(OCc4nn[nH]n4)c(Cl)c(Cl)c3C1=CC(=O)CC2	ZINC000027895192	207332311	/nfs/dbraw/zinc/33/23/11/207332311.db2.gz	MJZIRENFGKELPB-KRWDZBQOSA-N	0	1	379.247	3.784	1	30		GHEFMN
CC1CCN(c2cc(C#CCN(C)C)ccc2NC(=O)c2ccc(C#N)o2)CC1	ZINC000029047023	206255181	/nfs/dbraw/zinc/25/51/81/206255181.db2.gz	BVKGVWBTOJLQKV-UHFFFAOYSA-N	0	1	390.487	3.553	1	30		GHEFMN
COc1ccc(/C=C/C(=O)c2ccccc2O)cc1I	ZINC000028713577	207346980	/nfs/dbraw/zinc/34/69/80/207346980.db2.gz	QWVCGXALWQIKLW-SOFGYWHQSA-N	0	1	380.181	3.902	1	30		GHEFMN
N#Cc1ccc(-c2n[nH]c3c2Cc2cc(C(=O)N[C@H]4CC[C@H](O)CC4)ccc2-3)cc1	ZINC000101148617	208388381	/nfs/dbraw/zinc/38/83/81/208388381.db2.gz	ZFORQSJUGGZQNZ-KDURUIRLSA-N	0	1	398.466	3.553	1	30		GHEFMN
COc1cc2c(cc1OC[C@@H]1CCOC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1	ZINC000028954513	207351195	/nfs/dbraw/zinc/35/11/95/207351195.db2.gz	NCFZLQLUJPYZJY-OAHLLOKOSA-N	0	1	387.439	3.943	1	30		GHEFMN
CC[C@@]12Cc3cc(OCc4nn[nH]n4)c(Cl)c(Cl)c3C1=CC(=O)CC2	ZINC000027895199	207331880	/nfs/dbraw/zinc/33/18/80/207331880.db2.gz	MJZIRENFGKELPB-QGZVFWFLSA-N	0	1	379.247	3.784	1	30		GHEFMN
O=C1c2nc[nH]c2C(=O)C(Nc2ccc(C(F)(F)F)cc2)=C1Br	ZINC000027108222	207322737	/nfs/dbraw/zinc/32/27/37/207322737.db2.gz	YNGSKHLELTYEJR-UHFFFAOYSA-N	0	1	386.127	3.526	1	30		GHEFMN
O=C1c2nc[nH]c2C(=O)C(Br)=C1Nc1ccc(C(F)(F)F)cc1	ZINC000027108222	207322738	/nfs/dbraw/zinc/32/27/38/207322738.db2.gz	YNGSKHLELTYEJR-UHFFFAOYSA-N	0	1	386.127	3.526	1	30		GHEFMN
COc1cc2sc(C(=O)Nc3nn[nH]n3)c(Oc3ccccc3)c2cc1OC	ZINC000028099321	207335417	/nfs/dbraw/zinc/33/54/17/207335417.db2.gz	XUPGMSOTSFAJPR-UHFFFAOYSA-N	0	1	397.416	3.860	1	30		GHEFMN
COc1ccc2c(c1)c(C(C)C)c(C(=O)Nc1nn[nH]n1)n2-c1ccccc1	ZINC000028769746	207347699	/nfs/dbraw/zinc/34/76/99/207347699.db2.gz	JWZXNWGRESSRSR-UHFFFAOYSA-N	0	1	376.420	3.912	1	30		GHEFMN
CCCCCCCCCCOC[C@H](O)CO[P@](=O)([O-])CCC[N+](C)(C)C	ZINC000044280580	717129320	/nfs/dbraw/zinc/12/93/20/717129320.db2.gz	JVZKANNKEJGGER-IBGZPJMESA-O	0	1	396.529	3.803	1	30		GHEFMN
COc1ccc2c(c1)n(-c1ccccc1)c(C(=O)Nc1nn[nH]n1)c2OC(C)C	ZINC000028769385	207347710	/nfs/dbraw/zinc/34/77/10/207347710.db2.gz	PBTRXHPEQYLZFD-UHFFFAOYSA-N	0	1	392.419	3.576	1	30		GHEFMN
Cc1cc(-c2n[nH]c(=S)n2N=CC(Br)=Cc2ccccc2)n[nH]1	ZINC000015987596	207068624	/nfs/dbraw/zinc/06/86/24/207068624.db2.gz	CAKDRPOEJDZTHD-ZMALGDJASA-N	0	1	389.282	3.909	1	30		GHEFMN
COc1ccc2c(c1OC)[C@H](C#N)N1CCc3cc(OC)c(OC)cc3C1=C2	ZINC000001656691	209335789	/nfs/dbraw/zinc/33/57/89/209335789.db2.gz	RXUHTKZJTZPOFK-KRWDZBQOSA-N	0	1	378.428	3.655	1	30		GHEFMN
C=CCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1	ZINC000040953179	212040823	/nfs/dbraw/zinc/04/08/23/212040823.db2.gz	LVYJKEWKKMRYMV-UHFFFAOYSA-N	0	1	397.529	3.981	1	30		GHEFMN
N#CC(C(=O)NCc1ccco1)c1nc2ccccc2nc1N1CCCCCC1	ZINC000095583037	211281301	/nfs/dbraw/zinc/28/13/01/211281301.db2.gz	FAIIRJUBCUNDMW-QGZVFWFLSA-N	0	1	389.459	3.527	1	30		GHEFMN
CCCCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1	ZINC000096906595	211350991	/nfs/dbraw/zinc/35/09/91/211350991.db2.gz	BRUUAUSOMCWXCX-UHFFFAOYSA-N	0	1	395.584	3.792	1	30		GHEFMN
COc1cc(Nc2c(C#N)cnc3cc4[nH]cnc4cc32)cc(OC)c1OC	ZINC000013818535	210092142	/nfs/dbraw/zinc/09/21/42/210092142.db2.gz	MHTUXBBCRHFNGZ-UHFFFAOYSA-N	0	1	375.388	3.752	1	30		GHEFMN
C=C(C)[C@H]1Cc2c(cc(=O)c3c(O)c(-c4cc(OC)c(O)cc4OC)coc2-3)O1	ZINC000028971252	209180411	/nfs/dbraw/zinc/18/04/11/209180411.db2.gz	VIMHZMOJYABXJB-MRXNPFEDSA-N	0	1	396.395	3.768	1	30		GHEFMN
C#Cc1cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c(OC)c2ccccc12	ZINC000013553244	209162903	/nfs/dbraw/zinc/16/29/03/209162903.db2.gz	GLJZGPDTNBDSGN-HXUWFJFHSA-N	0	1	384.479	3.834	1	30		GHEFMN
CCN(CC)C(=O)NC1CCN([C@H](c2ccc(C#N)cc2)c2cccnc2)CC1	ZINC000072142364	211073482	/nfs/dbraw/zinc/07/34/82/211073482.db2.gz	XJWCXJGANJAQFX-JOCHJYFZSA-N	0	1	391.519	3.558	1	30		GHEFMN
CCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])CCC[N+](C)(C)C	ZINC000044405216	717129506	/nfs/dbraw/zinc/12/95/06/717129506.db2.gz	JVZKANNKEJGGER-LJQANCHMSA-O	0	1	396.529	3.803	1	30		GHEFMN
C=CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)ccc1F	ZINC000101616323	209141059	/nfs/dbraw/zinc/14/10/59/209141059.db2.gz	IBTQZLYELXCGOQ-SXWSKBOKSA-N	0	1	393.216	3.847	1	30		GHEFMN
CCCCCCCC(=O)C(F)(F)CCO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000089469723	717137670	/nfs/dbraw/zinc/13/76/70/717137670.db2.gz	JEOHQMDEIREUQY-UHFFFAOYSA-O	0	1	388.412	3.781	1	30		GHEFMN
C=CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Br)ccc1F	ZINC000101616326	212079901	/nfs/dbraw/zinc/07/99/01/212079901.db2.gz	IBTQZLYELXCGOQ-MRPLLJTBSA-N	0	1	393.216	3.847	1	30		GHEFMN
Cc1noc(-c2ccccc2)c1CCN1Cc2ccc(/C=C/C(=O)NO)cc2C1	ZINC000072176977	222216712	/nfs/dbraw/zinc/21/67/12/222216712.db2.gz	HWQAGUZDIUBZJD-CSKARUKUSA-N	0	1	389.455	3.727	1	30		GHEFMN
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc([C@@H]3COCCN3)cc2)c1	ZINC000027207655	221651403	/nfs/dbraw/zinc/65/14/03/221651403.db2.gz	VGMIZPWPIODKIA-PKTZIBPZSA-N	0	1	391.515	3.784	1	30		GHEFMN
CCOc1ccc2c(c1)nc(C)cc2NN=Cc1cc(OC)c(OC)cc1OC	ZINC000064245771	222071493	/nfs/dbraw/zinc/07/14/93/222071493.db2.gz	SMJAMHZOFUQKGF-QRVIBDJDSA-N	0	1	395.459	3.836	1	30		GHEFMN
CSc1nn(-c2ccccc2)c2ncnc(N=NCc3ccc(N)cc3)c12	ZINC000084687613	222319717	/nfs/dbraw/zinc/31/97/17/222319717.db2.gz	GEQGYQJBBMZASU-FOKLQQMPSA-N	0	1	375.461	3.566	1	30		GHEFMN
CCN(CC)C(=O)NC1CCN([C@@H](c2ccc(C#N)cc2)c2cccnc2)CC1	ZINC000072142363	222210908	/nfs/dbraw/zinc/21/09/08/222210908.db2.gz	XJWCXJGANJAQFX-QFIPXVFZSA-N	0	1	391.519	3.558	1	30		GHEFMN
C[C@@H]1CCCC[N@H+]1CC#CCn1nc(-c2ccccc2)n(-c2ccccc2)c1=O	ZINC000103169313	212081024	/nfs/dbraw/zinc/08/10/24/212081024.db2.gz	YSMDVDPAAHXULP-HXUWFJFHSA-N	0	1	386.499	3.579	1	30		GHEFMN
N#Cc1c[nH]c(C(=O)Nc2ccc(-c3ccc[n+]([O-])c3)cc2C2=CCCCC2)n1	ZINC000053296709	222009348	/nfs/dbraw/zinc/00/93/48/222009348.db2.gz	HOIPNVGGHWSRDA-UHFFFAOYSA-N	0	1	385.427	3.791	1	30		GHEFMN
C=CCN1CCc2c(Br)c(O)c(O)cc2[C@@H](c2ccc(O)cc2)C1	ZINC000027324256	212107675	/nfs/dbraw/zinc/10/76/75/212107675.db2.gz	XKEQGYALVIXDMO-MRXNPFEDSA-N	0	1	390.277	3.742	1	30		GHEFMN
COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1C#CCN(C)C	ZINC000013766054	212097697	/nfs/dbraw/zinc/09/76/97/212097697.db2.gz	HGLUOJRKGJMSNM-UHFFFAOYSA-N	0	1	385.467	3.923	1	30		GHEFMN
CC(=NNC(N)=S)c1ccc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2c1	ZINC000084727579	222321573	/nfs/dbraw/zinc/32/15/73/222321573.db2.gz	GXYUKJJAQZUTCB-PGGKNCGUSA-N	0	1	377.395	3.806	1	30		GHEFMN