smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[NH+](CC)C[C@H](OC(C)=O)c1ccc2ccc3ccc(O)cc3c2c1	ZINC000001594889	204013962	/nfs/dbraw/zinc/01/39/62/204013962.db2.gz	GUNDBCMWZJKUBG-QFIPXVFZSA-N	1	0	351.446	4.645	40	5		FJBBRO
C[C@@H]([C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1)[NH+](C)C	ZINC000001676785	204016997	/nfs/dbraw/zinc/01/69/97/204016997.db2.gz	UNLWTAFIHVOCIF-HXPMCKFVSA-N	1	0	358.279	4.739	40	5		FJBBRO
CC[NH+](CC)CCCNc1c(O)cc(C)c2sc3ccccc3c(=O)c12	ZINC000005390208	204206660	/nfs/dbraw/zinc/20/66/60/204206660.db2.gz	BGAYNLPAMSKBPL-UHFFFAOYSA-N	1	0	370.518	4.573	40	5		FJBBRO
CC[N+](C)(CC)CCCOC(=O)c1ccccc1Oc1ccc(C)cc1	ZINC000001726492	210367678	/nfs/dbraw/zinc/36/76/78/210367678.db2.gz	VFOWFEZLEDUHBZ-UHFFFAOYSA-N	1	0	356.486	4.821	40	5		FJBBRO
COc1ccc2nc3cc(Cl)ccc3c(N[C@@H](C)CCC[NH+](C)C)c2n1	ZINC000001690210	210365023	/nfs/dbraw/zinc/36/50/23/210365023.db2.gz	YURMGNZPEHYOAL-ZDUSSCGKSA-N	1	0	372.900	4.587	40	5		FJBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccc(Cl)cc3)o2)cc1	ZINC000007365269	263350306	/nfs/dbraw/zinc/35/03/06/263350306.db2.gz	NXCBVRDVUTWQLB-UHFFFAOYSA-N	1	0	371.824	4.710	40	5		FJBBRO
CC[N@@+]1(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)C[C@H](C)C[C@H](C)C1	ZINC000245229239	571137054	/nfs/dbraw/zinc/13/70/54/571137054.db2.gz	RQMGHMQKNALBEM-KAQDMCDHSA-N	1	0	368.541	4.606	40	5		FJBBRO
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)C[N+]1(Cc2ccccc2)CCCC1	ZINC000252506136	571291604	/nfs/dbraw/zinc/29/16/04/571291604.db2.gz	QLVGGLZNWFXOKW-GNLZIIPMSA-N	1	0	374.589	4.636	40	5		FJBBRO
CC1=C[C@@H](C)[C@H](CN(CCC[N+](C)(C)C)C(=O)Nc2ccccc2)[C@H](C)C1	ZINC000004424816	204138687	/nfs/dbraw/zinc/13/86/87/204138687.db2.gz	BUAJNOTVFDETEE-SJBKTWHCSA-O	1	0	372.577	4.855	40	5		FJBBRO
CC[N+](CC)(CC)CCN[C@@H](c1ccccc1)C(Cl)(Cl)Cl	ZINC000004878384	204172155	/nfs/dbraw/zinc/17/21/55/204172155.db2.gz	OFJMIMYUYBJTIS-HNNXBMFYSA-N	1	0	352.757	4.564	40	5		FJBBRO
CC[N+]1(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C[C@@H](C)C[C@H](C)C1	ZINC000036631445	205018514	/nfs/dbraw/zinc/01/85/14/205018514.db2.gz	RQMGHMQKNALBEM-JTAQYXEDSA-N	1	0	368.541	4.606	40	5		FJBBRO
C[C@H]([C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1)[NH+](C)C	ZINC000001676786	210366011	/nfs/dbraw/zinc/36/60/11/210366011.db2.gz	UNLWTAFIHVOCIF-CWTRNNRKSA-N	1	0	358.279	4.739	40	5		FJBBRO
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)C[N+]1(Cc2ccccc2)CCCC1	ZINC000041690153	571209553	/nfs/dbraw/zinc/20/95/53/571209553.db2.gz	QLVGGLZNWFXOKW-CAUSLRQDSA-N	1	0	374.589	4.636	40	5		FJBBRO
CCCCOc1ccc(C(=O)OCC[C@@H]2CCC[N+]3(C)CCCC[C@H]23)cc1	ZINC000004029010	570663460	/nfs/dbraw/zinc/66/34/60/570663460.db2.gz	GIPROSSJUFZWHQ-VBLFYTBKSA-N	1	0	374.545	4.822	40	5		FJBBRO
CC[N+]1(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C[C@H](C)C[C@@H](C)C1	ZINC000036631446	571080482	/nfs/dbraw/zinc/08/04/82/571080482.db2.gz	RQMGHMQKNALBEM-VIZSFHNOSA-N	1	0	368.541	4.606	40	5		FJBBRO
C[C@@H](c1ccccc1)[C@@H]1OC[C@H](C[N+]2(Cc3ccccc3)CCCCC2)O1	ZINC000004364517	204136160	/nfs/dbraw/zinc/13/61/60/204136160.db2.gz	JDFNXYLSSCARAW-NKKJXINNSA-N	1	0	366.525	4.733	40	5		FJBBRO
CC[NH+](CC)C[C@@H](C)Nc1ccc(C)c2sc3ccccc3c(=O)c12	ZINC000005839937	204227123	/nfs/dbraw/zinc/22/71/23/204227123.db2.gz	AMSIIUAVEDAGKX-OAHLLOKOSA-N	1	0	354.519	4.865	40	5		FJBBRO
CC[NH+](CC)CCCNc1cc(OC)cc2nc3cc(Cl)ccc3nc21	ZINC000004522509	570595171	/nfs/dbraw/zinc/59/51/71/570595171.db2.gz	PTKKROSDPICUMQ-UHFFFAOYSA-N	1	0	372.900	4.589	40	5		FJBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(Cl)cc2Cl)c(Cl)c1	ZINC000016385812	571177421	/nfs/dbraw/zinc/17/74/21/571177421.db2.gz	YJQLESIHGGNMFH-UHFFFAOYSA-N	1	0	374.655	4.757	40	5		FJBBRO
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)C[N+]1(Cc2ccccc2)CCCC1	ZINC000041690147	571209596	/nfs/dbraw/zinc/20/95/96/571209596.db2.gz	QLVGGLZNWFXOKW-MSNJVRRCSA-N	1	0	374.589	4.636	40	5		FJBBRO
CC1=C[C@@H](C)[C@H](CN(CCC[N+](C)(C)C)C(=O)Nc2ccccc2)[C@@H](C)C1	ZINC000004424821	219575215	/nfs/dbraw/zinc/57/52/15/219575215.db2.gz	BUAJNOTVFDETEE-URVUXULASA-O	1	0	372.577	4.855	40	5		FJBBRO
C[NH+](C)CCC(=O)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000001676782	210366442	/nfs/dbraw/zinc/36/64/42/210366442.db2.gz	WVNMCRLMRKIADH-UHFFFAOYSA-N	1	0	356.263	4.890	40	5		FJBBRO
CC1=C[C@@H](C)[C@@H](CN(CCC[N+](C)(C)C)C(=O)Nc2ccccc2)[C@H](C)C1	ZINC000101840684	570513429	/nfs/dbraw/zinc/51/34/29/570513429.db2.gz	BUAJNOTVFDETEE-KCZVDYSFSA-O	1	0	372.577	4.855	40	5		FJBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccccc3)o2)c(Cl)c1	ZINC000007524224	263351733	/nfs/dbraw/zinc/35/17/33/263351733.db2.gz	ZGOZTIPVEVPZCS-UHFFFAOYSA-N	1	0	371.824	4.710	40	5		FJBBRO
CN(C)C(=O)Oc1ccc(-c2ccccc2)cc1C[N+]1(C)CCCCC1	ZINC000001666346	219415308	/nfs/dbraw/zinc/41/53/08/219415308.db2.gz	FUUZIJQMUHZKHR-UHFFFAOYSA-N	1	0	353.486	4.545	40	5		FJBBRO
CC[NH+](CC)CCCNc1ccc(C)c2sc3ccccc3c(=O)c12	ZINC000004367238	207016961	/nfs/dbraw/zinc/01/69/61/207016961.db2.gz	PCWHSKRBUDSYGJ-UHFFFAOYSA-N	1	0	354.519	4.867	40	5		FJBBRO
COc1cc2c(ccc3cc4cccc[n+]4cc32)c(Br)c1OC	ZINC000001727452	570505828	/nfs/dbraw/zinc/50/58/28/570505828.db2.gz	NDTLXBUNMAOJOH-UHFFFAOYSA-N	1	0	369.238	4.511	40	5		FJBBRO
CC[N+](CC)(CC)CCCN[C@H](c1ccccc1)C(Cl)(Cl)Cl	ZINC000031938835	571056436	/nfs/dbraw/zinc/05/64/36/571056436.db2.gz	ROHSEOQPFZZRSJ-MRXNPFEDSA-N	1	0	366.784	4.954	40	5		FJBBRO
Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)c(NC3CCCCC3)n2c1	ZINC000013564914	571108012	/nfs/dbraw/zinc/10/80/12/571108012.db2.gz	GVFAVXZTDKXHJS-UHFFFAOYSA-N	1	0	350.422	4.963	40	5		FJBBRO
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC[C@H](O)C[N+]1(Cc2ccccc2)CCCC1	ZINC000041690156	220933128	/nfs/dbraw/zinc/93/31/28/220933128.db2.gz	QLVGGLZNWFXOKW-KELGSRBJSA-N	1	0	374.589	4.636	40	5		FJBBRO
CCOc1cc(CC[N+](C)(C)C)cc2c1ccc1ccc(OC)c(OC)c12	ZINC000001676207	570504389	/nfs/dbraw/zinc/50/43/89/570504389.db2.gz	ZIZSXFSCQMKIHR-UHFFFAOYSA-N	1	0	368.497	4.658	40	5		FJBBRO
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)C[N+]1(Cc2ccccc2)CCCC1	ZINC000226170132	570610926	/nfs/dbraw/zinc/61/09/26/570610926.db2.gz	QLVGGLZNWFXOKW-ONTLXTELSA-N	1	0	374.589	4.636	40	5		FJBBRO
COc1ccc2nc3cc(Cl)ccc3c(N[C@H](C)CCC[NH+](C)C)c2n1	ZINC000031937713	208019592	/nfs/dbraw/zinc/01/95/92/208019592.db2.gz	YURMGNZPEHYOAL-CYBMUJFWSA-N	1	0	372.900	4.587	40	5		FJBBRO
CC[N+](CC)(CC)CCCN[C@@H](c1ccccc1)C(Cl)(Cl)Cl	ZINC000031938834	208020577	/nfs/dbraw/zinc/02/05/77/208020577.db2.gz	ROHSEOQPFZZRSJ-INIZCTEOSA-N	1	0	366.784	4.954	40	5		FJBBRO
CC[N+](CC)(CC)CCN[C@H](c1ccccc1)C(Cl)(Cl)Cl	ZINC000005885904	570637897	/nfs/dbraw/zinc/63/78/97/570637897.db2.gz	OFJMIMYUYBJTIS-OAHLLOKOSA-N	1	0	352.757	4.564	40	5		FJBBRO
CC[N+]1(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CCCCCC1	ZINC000036631468	571080518	/nfs/dbraw/zinc/08/05/18/571080518.db2.gz	NPGBPWCPUXGKPH-JOCHJYFZSA-N	1	0	354.514	4.504	40	5		FJBBRO
O=[N+]([O-])c1ccc(SC2=[NH+]CCCN2C2CCCCC2)c(Cl)c1	ZINC000001578201	571160191	/nfs/dbraw/zinc/16/01/91/571160191.db2.gz	GCCJFPLTLVFQJD-UHFFFAOYSA-N	1	0	353.875	4.735	40	5		FJBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(Cl)c2Cl)c(Cl)c1	ZINC000016383889	571177277	/nfs/dbraw/zinc/17/72/77/571177277.db2.gz	WAWOQAPXSIYPSC-UHFFFAOYSA-N	1	0	374.655	4.757	40	5		FJBBRO
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC[C@H](O)C[N+]1(Cc2ccccc2)CCCC1	ZINC000041690150	571209637	/nfs/dbraw/zinc/20/96/37/571209637.db2.gz	QLVGGLZNWFXOKW-MZURWIMNSA-N	1	0	374.589	4.636	40	5		FJBBRO
O=[N+]([O-])c1ccc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1	ZINC000004966553	207066195	/nfs/dbraw/zinc/06/61/95/207066195.db2.gz	UGJPLVQQOAHKFN-UHFFFAOYSA-N	1	0	353.447	4.584	40	5		FJBBRO
CC[NH+](CC)C[C@@H](OC(C)=O)c1ccc2ccc3ccc(O)cc3c2c1	ZINC000006382483	570646110	/nfs/dbraw/zinc/64/61/10/570646110.db2.gz	GUNDBCMWZJKUBG-JOCHJYFZSA-N	1	0	351.446	4.645	40	5		FJBBRO
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C[NH+]2CCCCCC2)cc1	ZINC000038859754	571051693	/nfs/dbraw/zinc/05/16/93/571051693.db2.gz	FYPOKKORDJVJQZ-UHFFFAOYSA-N	1	0	367.449	4.532	40	5		FJBBRO
C[C@@H]([C@H](O)c1ccc2cc(Br)c3ccccc3c2c1)[NH+](C)C	ZINC000001676783	570504432	/nfs/dbraw/zinc/50/44/32/570504432.db2.gz	UNLWTAFIHVOCIF-BUXKBTBVSA-N	1	0	358.279	4.739	40	5		FJBBRO
CC[NH+](CC)C[C@H](C)Nc1ccc(C)c2sc3ccccc3c(=O)c12	ZINC000004522709	570595240	/nfs/dbraw/zinc/59/52/40/570595240.db2.gz	AMSIIUAVEDAGKX-HNNXBMFYSA-N	1	0	354.519	4.865	40	5		FJBBRO
CC[N+]1(C[C@H](O)COc2ccc(-c3ccccc3)cc2)CCCCCC1	ZINC000036631467	571080440	/nfs/dbraw/zinc/08/04/40/571080440.db2.gz	NPGBPWCPUXGKPH-QFIPXVFZSA-N	1	0	354.514	4.504	40	5		FJBBRO
CC[NH+](CC)CCSc1c2ccccc2nc2c(OC)ccc(OC)c21	ZINC000005499403	219684199	/nfs/dbraw/zinc/68/41/99/219684199.db2.gz	JZXAAMBURSYXLD-UHFFFAOYSA-N	1	0	370.518	4.839	40	5		FJBBRO
C[C@H]([C@H](O)c1ccc2cc(Br)c3ccccc3c2c1)[NH+](C)C	ZINC000001676784	570504509	/nfs/dbraw/zinc/50/45/09/570504509.db2.gz	UNLWTAFIHVOCIF-BLVKFPJESA-N	1	0	358.279	4.739	40	5		FJBBRO
Cc1c(NC(=O)c2ccc(C[NH+]3CCCCCC3)cc2)cccc1[N+](=O)[O-]	ZINC000038860233	571051899	/nfs/dbraw/zinc/05/18/99/571051899.db2.gz	LQLYRPJWXJSDAQ-UHFFFAOYSA-N	1	0	367.449	4.532	40	5		FJBBRO
C[C@@H](c1ccccc1)[C@H]1OC[C@H](C[N+]2(Cc3ccccc3)CCCCC2)O1	ZINC000004364526	207017084	/nfs/dbraw/zinc/01/70/84/207017084.db2.gz	JDFNXYLSSCARAW-OYDLWJJNSA-N	1	0	366.525	4.733	40	5		FJBBRO
CC[NH+](CC)CCNc1ccc(C)c2sc3cc(C)ccc3c(=O)c12	ZINC000004522808	207024916	/nfs/dbraw/zinc/02/49/16/207024916.db2.gz	KUPPLRFKZUGBLS-UHFFFAOYSA-N	1	0	354.519	4.785	40	5		FJBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3cccc(Cl)c3)o2)cc1	ZINC000007365284	263350138	/nfs/dbraw/zinc/35/01/38/263350138.db2.gz	ASZGZNCSEOBJHP-UHFFFAOYSA-N	1	0	371.824	4.710	40	5		FJBBRO
Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+](CCN3CCCCC3)ccc12	ZINC000001570312	560182402	/nfs/dbraw/zinc/18/24/02/560182402.db2.gz	FYCLDNIGWUYSFQ-UHFFFAOYSA-O	1	0	374.508	4.570	40	5	in-vitro	FJBBRO
CC[N+]1(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C[C@H](C)C[C@H](C)C1	ZINC000036631444	571080647	/nfs/dbraw/zinc/08/06/47/571080647.db2.gz	RQMGHMQKNALBEM-NTPPTQMCSA-N	1	0	368.541	4.606	40	5		FJBBRO
CC[N@@+]1(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C[C@H](C)C[C@H](C)C1	ZINC000245229240	571137042	/nfs/dbraw/zinc/13/70/42/571137042.db2.gz	RQMGHMQKNALBEM-RDMBEQIISA-N	1	0	368.541	4.606	40	5		FJBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(Cl)c(Cl)c2)c(Cl)c1	ZINC000016384744	571177438	/nfs/dbraw/zinc/17/74/38/571177438.db2.gz	NMHIGOLTLZSBJQ-UHFFFAOYSA-N	1	0	374.655	4.757	40	5		FJBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc3ccccc32)c(Cl)c1	ZINC000016526300	571200851	/nfs/dbraw/zinc/20/08/51/571200851.db2.gz	YILVPDJRFOEZJM-UHFFFAOYSA-N	1	0	355.825	4.603	40	5		FJBBRO
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@H](O)C[N+]1(Cc2ccccc2)CCCC1	ZINC000252506135	571291592	/nfs/dbraw/zinc/29/15/92/571291592.db2.gz	QLVGGLZNWFXOKW-BUZMGHMJSA-N	1	0	374.589	4.636	40	5		FJBBRO