smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)CCCn1ccc2nc3ccn(-c4nc(C5CCCCC5)n[nH]4)c(=O)c3cc2c1=O	ZINC000040399022	556641093	/nfs/dbraw/zinc/64/10/93/556641093.db2.gz	XDVAYXXGTWEYMN-UHFFFAOYSA-N	1	0	447.543	2.818	40	5		IFBBRO
Cc1ccc2c(c1C)NC(=O)[C@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000103527092	557438394	/nfs/dbraw/zinc/43/83/94/557438394.db2.gz	YUSCMPHGYDSGAM-ZVVFGRKBSA-N	1	0	446.463	2.643	40	5		IFBBRO
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000009329177	569295590	/nfs/dbraw/zinc/29/55/90/569295590.db2.gz	IHHBCBQHEQVUOZ-FDGPYGQJSA-N	1	0	446.463	2.643	40	5		IFBBRO
Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035843250	525589158	/nfs/dbraw/zinc/58/91/58/525589158.db2.gz	XXWJWFMHFBTDCO-PLOUGOBLSA-N	1	0	446.463	2.643	40	5		IFBBRO
Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035851636	526222062	/nfs/dbraw/zinc/22/20/62/526222062.db2.gz	YUSCMPHGYDSGAM-FLFXDLLNSA-N	1	0	446.463	2.643	40	5		IFBBRO
CC[NH+]1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)CC1	ZINC000018891986	569316229	/nfs/dbraw/zinc/31/62/29/569316229.db2.gz	DRFXVYHXBHDUKI-UHFFFAOYSA-N	1	0	439.516	2.826	40	5		IFBBRO
O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])ccc1N1CCCC1	ZINC000020154304	569336101	/nfs/dbraw/zinc/33/61/01/569336101.db2.gz	IONZZIKLODVJOX-UHFFFAOYSA-N	1	0	440.460	2.765	40	5		IFBBRO
Cc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000009286901	569294973	/nfs/dbraw/zinc/29/49/73/569294973.db2.gz	KXONZDYINQEQJK-FLFXDLLNSA-N	1	0	446.463	2.643	40	5		IFBBRO
CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035851769	524059398	/nfs/dbraw/zinc/05/93/98/524059398.db2.gz	YZHAQZXTTRKELF-DBYOASNMSA-N	1	0	446.463	2.588	40	5		IFBBRO
CCc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035851770	524059419	/nfs/dbraw/zinc/05/94/19/524059419.db2.gz	YZHAQZXTTRKELF-FDGPYGQJSA-N	1	0	446.463	2.588	40	5		IFBBRO
Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035844138	525590245	/nfs/dbraw/zinc/59/02/45/525590245.db2.gz	DFFPYYJAFMBLNB-FVJVTNMWSA-N	1	0	446.463	2.643	40	5		IFBBRO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(F)cc3)N3CCC[C@H]23)C1O	ZINC000101336475	557274130	/nfs/dbraw/zinc/27/41/30/557274130.db2.gz	WIQMGZPVMIKVIS-WTGUMLROSA-N	1	0	437.427	2.877	40	5		IFBBRO
Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000102815898	557393086	/nfs/dbraw/zinc/39/30/86/557393086.db2.gz	DFFPYYJAFMBLNB-PLOUGOBLSA-N	1	0	446.463	2.643	40	5		IFBBRO
CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000009087066	569293643	/nfs/dbraw/zinc/29/36/43/569293643.db2.gz	HYDLLJOQCTWYSF-FLFXDLLNSA-N	1	0	446.463	2.588	40	5		IFBBRO
CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CC[NH+](C)CC2)cc1[N+](=O)[O-]	ZINC000107598373	569250560	/nfs/dbraw/zinc/25/05/60/569250560.db2.gz	ZASZTXWNMDAMMG-UHFFFAOYSA-N	1	0	443.529	2.872	40	5		IFBBRO
CC[C@@H]1[C@@H](O)[N+]2(C[C@@H]3CCCCO3)[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@H]2C[C@@H]1[C@H]3[C@@H]5O	ZINC000100763118	569259079	/nfs/dbraw/zinc/25/90/79/569259079.db2.gz	XOSGGNQJKNBDSY-NFRARBEASA-N	1	0	425.593	2.638	40	5		IFBBRO
CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1	ZINC000019629764	569324179	/nfs/dbraw/zinc/32/41/79/569324179.db2.gz	VNUFPTBWHARHJJ-UHFFFAOYSA-N	1	0	439.516	2.826	40	5		IFBBRO
CCc1cccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035851622	521798294	/nfs/dbraw/zinc/79/82/94/521798294.db2.gz	HYDLLJOQCTWYSF-ZVVFGRKBSA-N	1	0	446.463	2.588	40	5		IFBBRO
Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000104072845	557449766	/nfs/dbraw/zinc/44/97/66/557449766.db2.gz	IHHBCBQHEQVUOZ-DBYOASNMSA-N	1	0	446.463	2.643	40	5		IFBBRO
Cc1ccc2c(c1C)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000009109570	569293849	/nfs/dbraw/zinc/29/38/49/569293849.db2.gz	PNZBCPISBINHIY-ZVVFGRKBSA-N	1	0	446.463	2.643	40	5		IFBBRO
Cc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000009359825	569295832	/nfs/dbraw/zinc/29/58/32/569295832.db2.gz	MJFBFVYLUHLRPZ-FLFXDLLNSA-N	1	0	446.463	2.643	40	5		IFBBRO
CCc1cccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035855233	521797423	/nfs/dbraw/zinc/79/74/23/521797423.db2.gz	MUDFLOGWSRAWHE-ZVVFGRKBSA-N	1	0	446.463	2.588	40	5		IFBBRO
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035828588	526195431	/nfs/dbraw/zinc/19/54/31/526195431.db2.gz	VTQUSRNWSGYSPE-JSAFQYNZSA-N	1	0	446.463	2.643	40	5		IFBBRO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(F)cc3)N3CCC[C@@H]23)C1O	ZINC000101336469	557274083	/nfs/dbraw/zinc/27/40/83/557274083.db2.gz	WIQMGZPVMIKVIS-NMLBUPMWSA-N	1	0	437.427	2.877	40	5		IFBBRO
COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@H]2c2cccc([N+](=O)[O-])c2)c(OC)c1	ZINC000408557570	557416560	/nfs/dbraw/zinc/41/65/60/557416560.db2.gz	OUAXGVYXSUBIPR-IBGZPJMESA-N	1	0	436.428	2.784	40	5		IFBBRO
Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035844136	525590837	/nfs/dbraw/zinc/59/08/37/525590837.db2.gz	DFFPYYJAFMBLNB-ZVVFGRKBSA-N	1	0	446.463	2.643	40	5		IFBBRO
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035833056	526195752	/nfs/dbraw/zinc/19/57/52/526195752.db2.gz	IHHBCBQHEQVUOZ-FIXDAVPBSA-N	1	0	446.463	2.643	40	5		IFBBRO
O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000020154302	569336201	/nfs/dbraw/zinc/33/62/01/569336201.db2.gz	ZZJMCDBRCVZFTE-UHFFFAOYSA-N	1	0	440.460	2.765	40	5		IFBBRO
CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1[N+](=O)[O-]	ZINC000019638479	520901937	/nfs/dbraw/zinc/90/19/37/520901937.db2.gz	IOPYNJABIHIRRB-UHFFFAOYSA-N	1	0	443.529	2.872	40	5		IFBBRO
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035830085	526196594	/nfs/dbraw/zinc/19/65/94/526196594.db2.gz	WAPMDJIAMPNFDS-HMSHQKHKSA-N	1	0	446.463	2.643	40	5		IFBBRO
Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035855563	526221060	/nfs/dbraw/zinc/22/10/60/526221060.db2.gz	PNZBCPISBINHIY-PLOUGOBLSA-N	1	0	446.463	2.643	40	5		IFBBRO
Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035855566	526221878	/nfs/dbraw/zinc/22/18/78/526221878.db2.gz	PNZBCPISBINHIY-FLFXDLLNSA-N	1	0	446.463	2.643	40	5		IFBBRO
CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000102885486	557407756	/nfs/dbraw/zinc/40/77/56/557407756.db2.gz	MUDFLOGWSRAWHE-FLFXDLLNSA-N	1	0	446.463	2.588	40	5		IFBBRO
Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000104017552	557449511	/nfs/dbraw/zinc/44/95/11/557449511.db2.gz	XXWJWFMHFBTDCO-ZVVFGRKBSA-N	1	0	446.463	2.643	40	5		IFBBRO
O=C(COc1ccc(Br)cc1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000020154333	569336130	/nfs/dbraw/zinc/33/61/30/569336130.db2.gz	DNNQUUQGBUZBOS-UHFFFAOYSA-N	1	0	435.278	2.784	40	5		IFBBRO
CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](C)CC2)cc1[N+](=O)[O-]	ZINC000408576401	557419036	/nfs/dbraw/zinc/41/90/36/557419036.db2.gz	XWKXJXFGUXIKGR-UHFFFAOYSA-N	1	0	442.472	2.784	40	5		IFBBRO
O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)ccc1-n1ccnc1	ZINC000006444513	568906927	/nfs/dbraw/zinc/90/69/27/568906927.db2.gz	GPXTURFRMUFCHP-UHFFFAOYSA-N	1	0	440.397	2.707	40	5		IFBBRO
Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000009287082	569294954	/nfs/dbraw/zinc/29/49/54/569294954.db2.gz	XXWJWFMHFBTDCO-FVJVTNMWSA-N	1	0	446.463	2.643	40	5		IFBBRO
CCc1cccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035855236	521797744	/nfs/dbraw/zinc/79/77/44/521797744.db2.gz	MUDFLOGWSRAWHE-PLOUGOBLSA-N	1	0	446.463	2.588	40	5		IFBBRO
Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000009288538	569295084	/nfs/dbraw/zinc/29/50/84/569295084.db2.gz	VTQUSRNWSGYSPE-AGFSROSKSA-N	1	0	446.463	2.643	40	5		IFBBRO
COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCC(N)=O	ZINC000016195367	568872499	/nfs/dbraw/zinc/87/24/99/568872499.db2.gz	WZUZGOMXQKDUMD-UHFFFAOYSA-N	1	0	443.287	2.976	40	5		IFBBRO
C[NH+](C)CCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccncc1	ZINC000006878655	569094565	/nfs/dbraw/zinc/09/45/65/569094565.db2.gz	OMFDVPDEWBDENN-UHFFFAOYSA-N	1	0	441.517	2.931	40	5		IFBBRO
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000009288550	569295060	/nfs/dbraw/zinc/29/50/60/569295060.db2.gz	VTQUSRNWSGYSPE-HMSHQKHKSA-N	1	0	446.463	2.643	40	5		IFBBRO
Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000009350770	569295675	/nfs/dbraw/zinc/29/56/75/569295675.db2.gz	WAPMDJIAMPNFDS-AGFSROSKSA-N	1	0	446.463	2.643	40	5		IFBBRO
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000009350771	569295718	/nfs/dbraw/zinc/29/57/18/569295718.db2.gz	WAPMDJIAMPNFDS-JSAFQYNZSA-N	1	0	446.463	2.643	40	5		IFBBRO
CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2)CC1	ZINC000032125336	569460351	/nfs/dbraw/zinc/46/03/51/569460351.db2.gz	LUNBPVPWTUVQBU-UHFFFAOYSA-N	1	0	443.529	2.872	40	5		IFBBRO
Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035851635	526221743	/nfs/dbraw/zinc/22/17/43/526221743.db2.gz	YUSCMPHGYDSGAM-PLOUGOBLSA-N	1	0	446.463	2.643	40	5		IFBBRO
CCc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000102815890	557393108	/nfs/dbraw/zinc/39/31/08/557393108.db2.gz	YZHAQZXTTRKELF-FIXDAVPBSA-N	1	0	446.463	2.588	40	5		IFBBRO
CCc1cccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000102888326	557407688	/nfs/dbraw/zinc/40/76/88/557407688.db2.gz	HYDLLJOQCTWYSF-PLOUGOBLSA-N	1	0	446.463	2.588	40	5		IFBBRO
Cc1cccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000103551277	557438720	/nfs/dbraw/zinc/43/87/20/557438720.db2.gz	MJFBFVYLUHLRPZ-PLOUGOBLSA-N	1	0	446.463	2.643	40	5		IFBBRO
Cc1cccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000103556483	557438732	/nfs/dbraw/zinc/43/87/32/557438732.db2.gz	KXONZDYINQEQJK-PLOUGOBLSA-N	1	0	446.463	2.643	40	5		IFBBRO
C[NH+](C)CCCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccncc1	ZINC000006878659	569094573	/nfs/dbraw/zinc/09/45/73/569094573.db2.gz	VHCRTQYZHNTZAQ-UHFFFAOYSA-N	1	0	441.517	2.931	40	5		IFBBRO
CC[C@@H]1[C@@H](O)[N+]2(C[C@@H]3CCCCO3)[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@H]3[C@@H]5O	ZINC000100763121	569259013	/nfs/dbraw/zinc/25/90/13/569259013.db2.gz	XOSGGNQJKNBDSY-DMXSBLOFSA-N	1	0	425.593	2.638	40	5		IFBBRO