smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCO[C@@H]1C[C@H]2C(=O)N3CC[C@H](NC(=O)[C@@H](O)c4ccccc4)C[C@H]3C(=O)N2C1	ZINC000003841221	291172289	/nfs/dbraw/zinc/17/22/89/291172289.db2.gz	OJSVZJFCFUQFKS-PJVZLEMVSA-N	0	0	413.474	0.382	10	30	biogenic	HCEERN
COCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=S)Nc2cccc(C#N)c2)nn1	ZINC000003842100	291178526	/nfs/dbraw/zinc/17/85/26/291178526.db2.gz	YXPIRPBOPNQKOY-MWDXBVQZSA-N	0	0	400.464	0.990	10	30		HCEERN
Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](O)[C@H](O)c2cnn(-c3ccccc3)n2)cc1	ZINC000004206866	557528905	/nfs/dbraw/zinc/52/89/05/557528905.db2.gz	WHXCEDUFWVSHQA-QRVBRYPASA-N	0	0	419.459	0.736	10	30		HCEERN
Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)c2cnn(-c3ccccc3)n2)cc1	ZINC000004206870	557528912	/nfs/dbraw/zinc/52/89/12/557528912.db2.gz	WHXCEDUFWVSHQA-GUDVDZBRSA-N	0	0	419.459	0.736	10	30		HCEERN
C=CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](n3nnnc3-c3ccc4c(c3)OCCO4)CO[C@H]12	ZINC000004259457	291172306	/nfs/dbraw/zinc/17/23/06/291172306.db2.gz	JBJNVPGFWPDYST-WBQNTZJQSA-N	0	0	415.406	0.731	10	30	biogenic	HCEERN
O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1	ZINC000005133869	560200817	/nfs/dbraw/zinc/20/08/17/560200817.db2.gz	GTADQMQBQBOJIO-UHFFFAOYSA-N	0	0	400.476	0.569	10	30	in-vitro	HCEERN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	ZINC000005166588	291171434	/nfs/dbraw/zinc/17/14/34/291171434.db2.gz	DJQLJZNVICMJRV-NGPIVHDLSA-N	0	0	406.475	0.946	10	30	biogenic,in-vitro	HCEERN
C=CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005291801	568964952	/nfs/dbraw/zinc/96/49/52/568964952.db2.gz	RRQKSOBPFDOGME-UUAJXVIYSA-N	0	0	404.437	0.989	10	30		HCEERN
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21	ZINC000005460407	557654812	/nfs/dbraw/zinc/65/48/12/557654812.db2.gz	YUDPHVGWSPLQCF-MFCZKXCZSA-N	0	0	414.849	0.974	10	30		HCEERN
COc1ccc(NC(=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)C2=NNC(=N)N)cc1	ZINC000005809158	557675575	/nfs/dbraw/zinc/67/55/75/557675575.db2.gz	BWSNRKCIMYFWCK-HXNWEGJNSA-N	0	0	424.417	0.671	10	30		HCEERN
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000006030552	560204573	/nfs/dbraw/zinc/20/45/73/560204573.db2.gz	WTMHOKZZJFYIGE-FCESQLEQSA-N	0	0	424.490	0.571	10	30	in-vitro	HCEERN
Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)c2cnn(-c3ccccc3)n2)cc1	ZINC000012504757	525620746	/nfs/dbraw/zinc/62/07/46/525620746.db2.gz	WHXCEDUFWVSHQA-CEXWTWQISA-N	0	0	419.459	0.736	10	30		HCEERN
Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](O)[C@@H](O)c2cnn(-c3ccccc3)n2)cc1	ZINC000012504759	558423788	/nfs/dbraw/zinc/42/37/88/558423788.db2.gz	WHXCEDUFWVSHQA-QYZOEREBSA-N	0	0	419.459	0.736	10	30		HCEERN
C#CCN1C(=O)[C@@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OC)=C1CC(=O)OC	ZINC000020220475	569018715	/nfs/dbraw/zinc/01/87/15/569018715.db2.gz	NAXAUJAMIDJWKG-NRFANRHFSA-N	0	0	407.382	0.989	10	30		HCEERN
C#CCN1C(=O)[C@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OC)=C1CC(=O)OC	ZINC000020220476	569018731	/nfs/dbraw/zinc/01/87/31/569018731.db2.gz	NAXAUJAMIDJWKG-OAQYLSRUSA-N	0	0	407.382	0.989	10	30		HCEERN
COC(=O)CN1c2ccccc2[C@]2(C(=O)OC3=C2C(=O)CCC3)C(C(=O)OC)=C1N	ZINC000020220534	558349035	/nfs/dbraw/zinc/34/90/35/558349035.db2.gz	ORECKLYIVYWZEW-OAQYLSRUSA-N	0	0	412.398	0.825	10	30		HCEERN
COC(=O)CN1c2ccccc2[C@@]2(C(=O)OC3=C2C(=O)CCC3)C(C(=O)OC)=C1N	ZINC000020220535	558349052	/nfs/dbraw/zinc/34/90/52/558349052.db2.gz	ORECKLYIVYWZEW-NRFANRHFSA-N	0	0	412.398	0.825	10	30		HCEERN
Cc1cc(C)n(-c2nnc(N=NC3CN(S(=O)(=O)c4ccc(C)cc4)C3)nn2)n1	ZINC000020368081	524499269	/nfs/dbraw/zinc/49/92/69/524499269.db2.gz	SLSSWQCTVPEJFX-UHFFFAOYSA-N	0	0	413.467	0.850	10	30		HCEERN
NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)nc2)cc1	ZINC000020478590	527123730	/nfs/dbraw/zinc/12/37/30/527123730.db2.gz	HIDOFTBMHUUBHX-UHFFFAOYSA-N	0	0	412.884	0.824	10	30		HCEERN
CC(=O)OC[C@H]1O[C@@H](OC(C)(C)C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000022066788	519756533	/nfs/dbraw/zinc/75/65/33/519756533.db2.gz	LKTQBMQWABNFQQ-UUAJXVIYSA-N	0	0	415.395	0.388	10	30	in-vitro	HCEERN
C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(C(=O)[O-])cc2)[N@H+]1C	ZINC000022922455	518272688	/nfs/dbraw/zinc/27/26/88/518272688.db2.gz	NUADQGUNDMRJHO-NSHGMRRFSA-N	0	0	412.490	0.288	10	30	biogenic	HCEERN
C=CCn1c2ccccc2n(CC(=O)N2CCN(c3ncccn3)CC2)c(=O)c1=O	ZINC000033268719	519264314	/nfs/dbraw/zinc/26/43/14/519264314.db2.gz	QWZFTDOAWGGQFL-UHFFFAOYSA-N	0	0	406.446	0.488	10	30		HCEERN
C=CCNC(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C1CCN(C(=O)COC)CC1	ZINC000036210502	518917251	/nfs/dbraw/zinc/91/72/51/518917251.db2.gz	HODCJBSNCREVSH-IBGZPJMESA-N	0	0	403.479	0.981	10	30		HCEERN
C=CCNC(=O)[C@H](NC(=O)c1ccc(OC)cc1)C1CCN(C(=O)COC)CC1	ZINC000036210503	518928089	/nfs/dbraw/zinc/92/80/89/518928089.db2.gz	HODCJBSNCREVSH-LJQANCHMSA-N	0	0	403.479	0.981	10	30		HCEERN
C=CC[N@@H+]1CC[C@@]23c4c5c(OS(=O)(=O)[O-])ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5	ZINC000038175140	518868079	/nfs/dbraw/zinc/86/80/79/518868079.db2.gz	PAJPQFFSQUPZNW-GRGSLBFTSA-N	0	0	407.444	0.777	10	30	in-vitro	HCEERN
C[C@@H]1NC(=O)[C@H]1NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c1csc(N)n1	ZINC000077291201	525548768	/nfs/dbraw/zinc/54/87/68/525548768.db2.gz	HVHMZQNNQSYOLY-RQBCRACVSA-N	0	0	411.484	0.569	10	30	in-vitro	HCEERN
CC(=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(C)=O	ZINC000077291257	559000597	/nfs/dbraw/zinc/00/05/97/559000597.db2.gz	JYMOPIWZWABELF-NQNKBUKLSA-N	0	0	400.405	0.687	10	30	in-vitro	HCEERN
COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1	ZINC000078283537	559012135	/nfs/dbraw/zinc/01/21/35/559012135.db2.gz	OXWCBZKPNXELFY-OLZOCXBDSA-N	0	0	402.381	0.824	10	30		HCEERN
C=C1C[C@H](O)C[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12	ZINC000095627956	291172102	/nfs/dbraw/zinc/17/21/02/291172102.db2.gz	SJMJJDCFAGFDRH-SZDWJZJPSA-N	0	0	400.512	0.715	10	30	biogenic,in-vitro	HCEERN
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC3=O	ZINC000095910019	560059252	/nfs/dbraw/zinc/05/92/52/560059252.db2.gz	WORCTCAHGPHFQO-WEOPCBAZSA-N	0	0	420.458	0.739	10	30	biogenic,in-vitro	HCEERN
COCCCN1C[C@@H](O)c2cc(S(=O)(=O)/N=C(/C)OC)sc2S1(=O)=O	ZINC000100054223	523306154	/nfs/dbraw/zinc/30/61/54/523306154.db2.gz	NGMFMGBINCLKCA-RLIURORJSA-N	0	0	412.511	0.576	10	30		HCEERN
COc1ccc(NC(=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)C2=NNC(=N)N)cc1	ZINC000105472845	559162868	/nfs/dbraw/zinc/16/28/68/559162868.db2.gz	BWSNRKCIMYFWCK-DSDXLYQOSA-N	0	0	424.417	0.671	10	30		HCEERN
Cn1cc([C@H]2[C@H](CNc3c(C#N)c(=O)n(C)c(=O)n3C)CC(=O)N2C(C)(C)C)cn1	ZINC000328607169	569418962	/nfs/dbraw/zinc/41/89/62/569418962.db2.gz	VAHKIQWFEJYSOB-BLLLJJGKSA-N	0	0	413.482	0.489	10	30		HCEERN
Nc1nc(N=NCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000725431532	581095932	/nfs/dbraw/zinc/09/59/32/581095932.db2.gz	PURLHHVKEXTHKJ-LSCFUAHRSA-N	0	0	405.459	0.388	10	30		HCEERN