smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1cc(Br)cc(Br)c1O	ZINC000015911002	527402907	/nfs/dbraw/zinc/40/29/07/527402907.db2.gz	DOVSFZOVPSFJEO-REZTVBANSA-N	0	1	474.134	4.146	10	30		JIEEMN
CC(C)(O)C#Cc1ccc(C(=O)N2CCOc3ccc(CN4CCc5ccccc5C4)cc3C2)cc1	ZINC000012218694	519329915	/nfs/dbraw/zinc/32/99/15/519329915.db2.gz	CXOOIAJRHIHLEG-UHFFFAOYSA-N	0	1	480.608	4.402	10	30		JIEEMN
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O	ZINC000102552421	535688416	/nfs/dbraw/zinc/68/84/16/535688416.db2.gz	QLSKAHNTQLPQAC-UGUGFTGJSA-N	0	1	469.534	4.036	10	30		JIEEMN
CC(=O)Nc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1	ZINC000012649427	195075223	/nfs/dbraw/zinc/07/52/23/195075223.db2.gz	OQGLBLJDRUMNGZ-YDZHTSKRSA-N	0	1	487.925	4.453	10	30		JIEEMN
CCOc1cc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCC#N	ZINC000059198538	195395136	/nfs/dbraw/zinc/39/51/36/195395136.db2.gz	YCRVBCTWVVFWJQ-LFIBNONCSA-N	0	1	486.347	4.422	10	30		JIEEMN
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1	ZINC000102506085	130160363	/nfs/dbraw/zinc/16/03/63/130160363.db2.gz	MTVWKXCOMYBYOL-ZCCPQQFYSA-N	0	1	472.589	4.287	10	30		JIEEMN
Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)n1	ZINC000000934389	562919580	/nfs/dbraw/zinc/91/95/80/562919580.db2.gz	LTOCDNSKAMOTPF-SRZZPIQSSA-N	0	1	461.341	4.113	10	30		JIEEMN
CCCCCCCCCCS(=O)(=O)N[C@H](CCCCCC)CO[P@](=O)([O-])OCC[NH3+]	ZINC000043323295	563169487	/nfs/dbraw/zinc/16/94/87/563169487.db2.gz	WCDPLADZMIXPBY-HXUWFJFHSA-N	0	1	472.629	4.478	10	30		JIEEMN
C#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C(C)C	ZINC000036346709	569770699	/nfs/dbraw/zinc/77/06/99/569770699.db2.gz	SSFWXUWQPFVHOK-QHCPKHFHSA-N	0	1	469.532	4.472	10	30		JIEEMN
O=[N+]([O-])c1cccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c1	ZINC000009442106	527384593	/nfs/dbraw/zinc/38/45/93/527384593.db2.gz	CNOHNSBYKDQDFX-CIAFOILYSA-N	0	1	475.870	4.403	10	30		JIEEMN
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1	ZINC000102506078	130160401	/nfs/dbraw/zinc/16/04/01/130160401.db2.gz	MTVWKXCOMYBYOL-ULWNEYHBSA-N	0	1	472.589	4.287	10	30		JIEEMN
CCCCCCCCCCCCCC(=O)OC[C@@H](CO)O[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000100036661	717142013	/nfs/dbraw/zinc/14/20/13/717142013.db2.gz	YHKDPQIDTRNRNQ-OAQYLSRUSA-O	0	1	468.592	4.431	10	30		JIEEMN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000102704271	130249734	/nfs/dbraw/zinc/24/97/34/130249734.db2.gz	QSEFQENQHRDETN-VFJWVMJUSA-N	0	1	476.485	4.185	10	30		JIEEMN
C#CCOC[C@H](O)CN(Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000036146797	518312244	/nfs/dbraw/zinc/31/22/44/518312244.db2.gz	JQSFZGMIICSBNV-UXHICEINSA-N	0	1	465.352	4.138	10	30		JIEEMN
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	ZINC000102562613	130210122	/nfs/dbraw/zinc/21/01/22/130210122.db2.gz	ZDHUGFUZDDLUKS-HZIIRYGVSA-N	0	1	457.530	4.027	10	30		JIEEMN
N#Cc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1	ZINC000009443019	526585549	/nfs/dbraw/zinc/58/55/49/526585549.db2.gz	VCMWWYDMBNKAIL-YDZHTSKRSA-N	0	1	455.883	4.367	10	30		JIEEMN
C#CCOC[C@@H](O)CN(Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000036146765	518302456	/nfs/dbraw/zinc/30/24/56/518302456.db2.gz	IHBGNRZQDKHRPO-PMACEKPBSA-N	0	1	465.352	4.138	10	30		JIEEMN
C#CCOC[C@@H](O)CN(Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000036146799	518305425	/nfs/dbraw/zinc/30/54/25/518305425.db2.gz	JQSFZGMIICSBNV-PMACEKPBSA-N	0	1	465.352	4.138	10	30		JIEEMN
N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@@H](Cc1ccccc1)CN2Cc1cnc[nH]1	ZINC000000602601	553711437	/nfs/dbraw/zinc/71/14/37/553711437.db2.gz	OLCWFLWEHWLBTO-QHCPKHFHSA-N	0	1	489.626	4.165	10	30		JIEEMN
C#CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C(C)C	ZINC000036346710	569770678	/nfs/dbraw/zinc/77/06/78/569770678.db2.gz	SSFWXUWQPFVHOK-HSZRJFAPSA-N	0	1	469.532	4.472	10	30		JIEEMN
C#CCOC[C@H](O)CN(Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000036146763	518310099	/nfs/dbraw/zinc/31/00/99/518310099.db2.gz	IHBGNRZQDKHRPO-UXHICEINSA-N	0	1	465.352	4.138	10	30		JIEEMN
Cc1nn(CC(=O)ONC(=N)c2ccc(OCc3ccc(Cl)cc3)cc2)c(C)c1Br	ZINC000020294268	555762979	/nfs/dbraw/zinc/76/29/79/555762979.db2.gz	VNSWUMRAYOZRAV-UHFFFAOYSA-N	0	1	491.773	4.359	10	30		JIEEMN
CCCCCCCCCCS(=O)(=O)N[C@@H](CCCCCC)CO[P@](=O)([O-])OCC[NH3+]	ZINC000043323292	563169496	/nfs/dbraw/zinc/16/94/96/563169496.db2.gz	WCDPLADZMIXPBY-FQEVSTJZSA-N	0	1	472.629	4.478	10	30		JIEEMN
CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CC#CCN1CCN(C(c3ccccc3)c3ccccc3)CC1)C2=O	ZINC000048524161	569846154	/nfs/dbraw/zinc/84/61/54/569846154.db2.gz	IZGLHAYAXLGGCJ-SUYBVONHSA-N	0	1	483.656	4.208	10	30		JIEEMN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1	ZINC000102910658	130386162	/nfs/dbraw/zinc/38/61/62/130386162.db2.gz	DAIHQVAUVNDOQR-RKKARLDVSA-N	0	1	476.485	4.183	10	30		JIEEMN
CS(C)=NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1	ZINC000020275144	525285402	/nfs/dbraw/zinc/28/54/02/525285402.db2.gz	UMCLNXVLORXOQA-GIJQJNRQSA-N	0	1	494.230	4.418	10	30		JIEEMN
COc1cccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)c1OC	ZINC000041585610	525769078	/nfs/dbraw/zinc/76/90/78/525769078.db2.gz	YIIUDOKFCDOGIS-XYGWBWBKSA-N	0	1	490.531	4.487	10	30		JIEEMN
COc1cccc(-c2n[nH]c(=S)n2N=Cc2cc(I)cc(C)c2O)c1	ZINC000048555434	569846608	/nfs/dbraw/zinc/84/66/08/569846608.db2.gz	HIORHKPIRACOGG-DJKKODMXSA-N	0	1	466.304	4.117	10	30		JIEEMN
CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)c1ccc(F)cc1	ZINC000012378873	518448121	/nfs/dbraw/zinc/44/81/21/518448121.db2.gz	NCPNPQGRSGNQMX-GJNSOSJDSA-N	0	1	453.326	4.237	10	30		JIEEMN
C=CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2	ZINC000072121698	569699681	/nfs/dbraw/zinc/69/96/81/569699681.db2.gz	OQCURPWOFMFUCP-IBGZPJMESA-N	0	1	458.942	4.074	10	30		JIEEMN
CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O	ZINC000102552427	130204121	/nfs/dbraw/zinc/20/41/21/130204121.db2.gz	QLSKAHNTQLPQAC-FEYWKWKCSA-N	0	1	469.534	4.036	10	30		JIEEMN
CCCCCCCCCCCCCC(=O)OC[C@H](CO)O[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000100036660	717141880	/nfs/dbraw/zinc/14/18/80/717141880.db2.gz	YHKDPQIDTRNRNQ-NRFANRHFSA-O	0	1	468.592	4.431	10	30		JIEEMN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000102704278	130249796	/nfs/dbraw/zinc/24/97/96/130249796.db2.gz	QSEFQENQHRDETN-RKKARLDVSA-N	0	1	476.485	4.185	10	30		JIEEMN
C=CCON1C(=O)C[C@H](C(=O)OC)C12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2	ZINC000072121699	569699743	/nfs/dbraw/zinc/69/97/43/569699743.db2.gz	OQCURPWOFMFUCP-LJQANCHMSA-N	0	1	458.942	4.074	10	30		JIEEMN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1	ZINC000102910660	130386139	/nfs/dbraw/zinc/38/61/39/130386139.db2.gz	DAIHQVAUVNDOQR-VFJWVMJUSA-N	0	1	476.485	4.183	10	30		JIEEMN
O=[N+]([O-])c1ccccc1CN=Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]	ZINC000009442980	527397922	/nfs/dbraw/zinc/39/79/22/527397922.db2.gz	PFYBUJYEQLSAGB-CIAFOILYSA-N	0	1	475.870	4.403	10	30		JIEEMN