smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCCCCCOC[C@H](O)C[N+](C)(CC)CC	ZINC000111889432	220217940	/nfs/dbraw/zinc/21/79/40/220217940.db2.gz	LKAFUDPZKKLOFT-HXUWFJFHSA-N	1	0	330.577	4.771	10	30		EJEERO
C=CCOc1ccc(C[NH2+][C@@H](C)CCc2ccccc2)cc1OCC	ZINC000013725917	258017276	/nfs/dbraw/zinc/01/72/76/258017276.db2.gz	LMVWYIGEMRRSEN-SFHVURJKSA-N	1	0	339.479	4.761	10	30		EJEERO
O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc2ccccc2c1	ZINC000048522969	564129250	/nfs/dbraw/zinc/12/92/50/564129250.db2.gz	RSTCYOZMQGJLCW-UHFFFAOYSA-N	1	0	338.430	4.601	10	30		EJEERO
C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)[N+](C)(C)C1CCCC1	ZINC000007760477	717106225	/nfs/dbraw/zinc/10/62/25/717106225.db2.gz	RMRMWWIYZOBORW-KRWDZBQOSA-O	1	0	337.487	4.700	10	30		EJEERO
C[C@@H](C(=O)Nc1ccc(-c2ccccc2)cc1)[N+](C)(C)C1CCCC1	ZINC000042632830	717127856	/nfs/dbraw/zinc/12/78/56/717127856.db2.gz	WLVFPCQUGFSREU-KRWDZBQOSA-O	1	0	337.487	4.700	10	30		EJEERO
CCCCCCC[NH2+]Cc1ccc(OCC)c(Br)c1	ZINC000102554245	219210312	/nfs/dbraw/zinc/21/03/12/219210312.db2.gz	RXNQRVXXZIXLGZ-UHFFFAOYSA-N	1	0	328.294	4.908	10	30		EJEERO
CCCCCCCOc1c(Br)cccc1C[C@@H](C)[NH3+]	ZINC000112634224	220361718	/nfs/dbraw/zinc/36/17/18/220361718.db2.gz	VGZFFFAUUMPSPD-CYBMUJFWSA-N	1	0	328.294	4.688	10	30		EJEERO
C=CC[NH2+]Cc1cc(Cl)c(OCc2ccc(C)cc2)c(OCC)c1	ZINC000020874863	518952241	/nfs/dbraw/zinc/95/22/41/518952241.db2.gz	SSPNHEYWOGRCSZ-UHFFFAOYSA-N	1	0	345.870	4.902	10	30		EJEERO
C=CCOc1c(Cl)cc(C[NH2+]CCC2=CCCCC2)cc1OC	ZINC000013723871	258017130	/nfs/dbraw/zinc/01/71/30/258017130.db2.gz	BDOXFWQWCQBYST-UHFFFAOYSA-N	1	0	335.875	4.894	10	30		EJEERO
C=CC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21	ZINC000004178668	210140203	/nfs/dbraw/zinc/14/02/03/210140203.db2.gz	QBNGILGFOCXQJA-UHFFFAOYSA-N	1	0	331.464	4.786	10	30		EJEERO
C=CC[NH2+]Cc1cccc(OCC)c1OCc1ccccc1Cl	ZINC000013729768	258017526	/nfs/dbraw/zinc/01/75/26/258017526.db2.gz	NKBVGAWZALSTFT-UHFFFAOYSA-N	1	0	331.843	4.593	10	30		EJEERO
CC(C)(Cc1cc2ccccc2[nH]1)N=C1CC(C)(C)[NH2+]C(C)(C)C1	ZINC000003141127	563474313	/nfs/dbraw/zinc/47/43/13/563474313.db2.gz	ZKLRTBOQJXFIKS-UHFFFAOYSA-N	1	0	325.500	4.871	10	30		EJEERO
C=CCOc1ccc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc1	ZINC000013723000	564020636	/nfs/dbraw/zinc/02/06/36/564020636.db2.gz	DWPGIXGGEASQFL-UHFFFAOYSA-N	1	0	336.262	4.891	10	30		EJEERO
CC(C)c1cccc(C(C)C)c1NC(=O)C[N+](C)(C)C1CCCC1	ZINC000007760303	717105931	/nfs/dbraw/zinc/10/59/31/717105931.db2.gz	DBYIXZKAOMFBCS-UHFFFAOYSA-O	1	0	331.524	4.891	10	30		EJEERO
C[C@H](C(=O)Nc1ccc(-c2ccccc2)cc1)[N+](C)(C)C1CCCC1	ZINC000042632831	717127998	/nfs/dbraw/zinc/12/79/98/717127998.db2.gz	WLVFPCQUGFSREU-QGZVFWFLSA-O	1	0	337.487	4.700	10	30		EJEERO
C=CC[NH2+]Cc1cc(Br)ccc1OCc1ccc(C)cc1	ZINC000020874597	518952405	/nfs/dbraw/zinc/95/24/05/518952405.db2.gz	FULXBEDGMQHFMP-UHFFFAOYSA-N	1	0	346.268	4.612	10	30		EJEERO
C=C1C[C@H](C)[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CC[N@@H+]3CC2CCC2)C1	ZINC000004217628	210145167	/nfs/dbraw/zinc/14/51/67/210145167.db2.gz	AZJPPZHRNFQRRE-AZIXLERZSA-N	1	0	337.507	4.663	10	30	in-man	EJEERO
C=C(Br)COc1ccc(Cl)cc1[C@H](C)[NH2+]CCC	ZINC000103967753	219333268	/nfs/dbraw/zinc/33/32/68/219333268.db2.gz	WYXNGUQIBAOORW-NSHDSACASA-N	1	0	332.669	4.688	10	30		EJEERO
CCCCCCC[NH2+]Cc1cc(Br)cc(OC)c1OC	ZINC000104468746	520055279	/nfs/dbraw/zinc/05/52/79/520055279.db2.gz	YRMQRCLOSIBQQT-UHFFFAOYSA-N	1	0	344.293	4.526	10	30		EJEERO
CCCCCCCCCCCCCC[C@H](O)C[N+](C)(C)CCO	ZINC000014163547	717109753	/nfs/dbraw/zinc/10/97/53/717109753.db2.gz	SKHXKLYFBLSNDZ-FQEVSTJZSA-N	1	0	330.577	4.507	10	30		EJEERO
CCCCCCCOc1c(Br)cccc1C[C@H](C)[NH3+]	ZINC000112634225	207117688	/nfs/dbraw/zinc/11/76/88/207117688.db2.gz	VGZFFFAUUMPSPD-ZDUSSCGKSA-N	1	0	328.294	4.688	10	30		EJEERO
O=C(/C=C\[n+]1cccc(Cc2ccccc2)c1)c1ccc(Cl)cc1	ZINC000033374001	527653844	/nfs/dbraw/zinc/65/38/44/527653844.db2.gz	DXTYKWOOSZTJDD-OWBHPGMISA-N	1	0	334.826	4.572	10	30		EJEERO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	ZINC000100371394	219097807	/nfs/dbraw/zinc/09/78/07/219097807.db2.gz	BKLAJZNVMHLXAP-QYEXWFEISA-N	1	0	345.510	4.904	10	30	in-man	EJEERO
C=CCOc1ccc(C[NH2+][C@H](C)CCc2ccccc2)cc1OCC	ZINC000013725921	258017340	/nfs/dbraw/zinc/01/73/40/258017340.db2.gz	LMVWYIGEMRRSEN-GOSISDBHSA-N	1	0	339.479	4.761	10	30		EJEERO
Cc1cc(C(=O)C[N+](C)(C)C2CCCC2)c(C)n1-c1cccc(C)c1	ZINC000055061758	717130657	/nfs/dbraw/zinc/13/06/57/717130657.db2.gz	ZBGJSFSUUGVBRW-UHFFFAOYSA-N	1	0	339.503	4.604	10	30		EJEERO
CC(C)CCCCOc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1	ZINC000001827630	209797786	/nfs/dbraw/zinc/79/77/86/209797786.db2.gz	MSJDHMWSMUUQBY-UHFFFAOYSA-N	1	0	329.508	4.523	10	30		EJEERO
C=CC[C@@H]1CC=C[C@@H](C)[N@H+]1Cc1nc(-c2ccc(F)cc2)oc1C	ZINC000012090399	211289862	/nfs/dbraw/zinc/28/98/62/211289862.db2.gz	HBYGDWXTOQPIFJ-RDTXWAMCSA-N	1	0	326.415	4.884	10	30		EJEERO
C[C@H](C(=O)Nc1ccccc1-c1ccccc1)[N+](C)(C)C1CCCC1	ZINC000007760480	717106237	/nfs/dbraw/zinc/10/62/37/717106237.db2.gz	RMRMWWIYZOBORW-QGZVFWFLSA-O	1	0	337.487	4.700	10	30		EJEERO
CCOc1ccc(CC/[NH+]=C/c2ccc(Cl)cc2)cc1OCC	ZINC000102018376	219181085	/nfs/dbraw/zinc/18/10/85/219181085.db2.gz	HQKBCOCMCFPBNL-KGENOOAVSA-N	1	0	331.843	4.799	10	30		EJEERO
Clc1ccc(C[N+]23CCC(CC2)/C(=N/c2ccccc2)C3)cc1	ZINC000005515330	210478751	/nfs/dbraw/zinc/47/87/51/210478751.db2.gz	PGAGDUYNCNFNGV-LSDHQDQOSA-N	1	0	325.863	4.853	10	30		EJEERO
CCCCCCCCCCCCCCCC[C@@H](O)C[NH2+]CCN	ZINC000100306637	219097031	/nfs/dbraw/zinc/09/70/31/219097031.db2.gz	HUUDYFZAGJOSBT-HXUWFJFHSA-N	1	0	328.585	4.767	10	30		EJEERO
CCCCCCCO[C@@H](C[NH2+]C)c1ccc(Br)cc1	ZINC000103983266	219336033	/nfs/dbraw/zinc/33/60/33/219336033.db2.gz	XGXQBHGZEDGWHQ-INIZCTEOSA-N	1	0	328.294	4.697	10	30		EJEERO
C=CC[NH2+]Cc1cccc(OCC)c1OCc1ccc(Cl)cc1	ZINC000013730184	258017330	/nfs/dbraw/zinc/01/73/30/258017330.db2.gz	OEOVXHADWCMXJH-UHFFFAOYSA-N	1	0	331.843	4.593	10	30		EJEERO
CCCCCCCCCCCCCC[C@@H](O)C[N+](C)(C)CCO	ZINC000014163543	717110135	/nfs/dbraw/zinc/11/01/35/717110135.db2.gz	SKHXKLYFBLSNDZ-HXUWFJFHSA-N	1	0	330.577	4.507	10	30		EJEERO
CCOc1cc2[nH+]ccc(Nc3ccc(C#N)cc3)c2cc1OCC	ZINC000054202428	214225292	/nfs/dbraw/zinc/22/52/92/214225292.db2.gz	DKINQJRFNNBQON-UHFFFAOYSA-N	1	0	333.391	4.647	10	30		EJEERO
C=C(Br)COc1ccc(Cl)cc1[C@@H](C)[NH2+]CCC	ZINC000103967755	219333428	/nfs/dbraw/zinc/33/34/28/219333428.db2.gz	WYXNGUQIBAOORW-LLVKDONJSA-N	1	0	332.669	4.688	10	30		EJEERO
C#CCC[C@@H]([NH2+]CC)c1ccc(Br)cc1C(F)(F)F	ZINC000104354188	219377469	/nfs/dbraw/zinc/37/74/69/219377469.db2.gz	ZJYOAIRGRCFCNR-CYBMUJFWSA-N	1	0	334.179	4.532	10	30		EJEERO
C=CC[NH2+]Cc1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1	ZINC000020874991	518953273	/nfs/dbraw/zinc/95/32/73/518953273.db2.gz	HDPOBNRPBICNRL-UHFFFAOYSA-N	1	0	331.843	4.512	10	30		EJEERO
CC[C@@H](C)N=C(Nc1nccs1)Nc1cc(C)[nH+]c2ccccc12	ZINC000001842133	201359613	/nfs/dbraw/zinc/35/96/13/201359613.db2.gz	MBHYXGIPAYUKIJ-GFCCVEGCSA-N	1	0	339.468	4.678	10	30		EJEERO
CCCCCCCC[NH2+]Cc1ccc(OC)c(Br)c1	ZINC000104465401	564013873	/nfs/dbraw/zinc/01/38/73/564013873.db2.gz	WCMXWFZXYNNETA-UHFFFAOYSA-N	1	0	328.294	4.908	10	30		EJEERO
CCOC(=O)/C(=C\C=C\[NH+](C1CCCCC1)C1CCCCC1)C(C)=O	ZINC000020609005	202051674	/nfs/dbraw/zinc/05/16/74/202051674.db2.gz	FICOBJISFKKIMT-WDDFUJBJSA-N	1	0	347.499	4.546	10	30		EJEERO
CCCCCCCCCCCCOC[C@@H](O)C[N+](C)(CC)CC	ZINC000111889433	220218835	/nfs/dbraw/zinc/21/88/35/220218835.db2.gz	LKAFUDPZKKLOFT-FQEVSTJZSA-N	1	0	330.577	4.771	10	30		EJEERO
Cc1cc(C(=O)C[N+](C)(C)C2CCCC2)c(C)n1-c1ccccc1C	ZINC000055061756	717130487	/nfs/dbraw/zinc/13/04/87/717130487.db2.gz	OPWCJBPDKJHFTR-UHFFFAOYSA-N	1	0	339.503	4.604	10	30		EJEERO
Cc1cc(C(=O)C[N+](C)(C)C2CCCC2)c(C)n1-c1ccc(C)cc1	ZINC000058784969	717130809	/nfs/dbraw/zinc/13/08/09/717130809.db2.gz	CJWLPIKNVIPARB-UHFFFAOYSA-N	1	0	339.503	4.604	10	30		EJEERO
CC[N+](CC)(CC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000103630360	219318537	/nfs/dbraw/zinc/31/85/37/219318537.db2.gz	ONCBCIHLRRHXFX-UHFFFAOYSA-N	1	0	348.273	4.721	10	30		EJEERO
CCCCCCCOc1ccc(Br)cc1C[C@@H](C)[NH3+]	ZINC000104049743	219342536	/nfs/dbraw/zinc/34/25/36/219342536.db2.gz	KTASZWRQEUTRIW-CYBMUJFWSA-N	1	0	328.294	4.688	10	30		EJEERO
CSc1cccc(NC(=[NH2+])Nc2cc(SC)ccc2Cl)c1	ZINC000035931371	202311046	/nfs/dbraw/zinc/31/10/46/202311046.db2.gz	WRCQAVVHFIRQLI-UHFFFAOYSA-N	1	0	337.901	4.842	10	30		EJEERO
C=CCOc1ccc(C[NH2+]CCc2ccc(Cl)cc2)cc1OCC	ZINC000013721161	258017241	/nfs/dbraw/zinc/01/72/41/258017241.db2.gz	XVHXGORFEOAJPK-UHFFFAOYSA-N	1	0	345.870	4.636	10	30		EJEERO