smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+][C@H](CCCO)Cc1ccc2ccc3cccc4ccc1c2c34	ZINC000039004063	183013403	/nfs/dbraw/zinc/01/34/03/183013403.db2.gz	MVXKVSZMCFQZJG-GOSISDBHSA-N	1	0	303.405	4.226	10	5		DIBERO
CC[C@@H]([NH2+][C@H](C)C1CCSCC1)c1cccc([N+](=O)[O-])c1	ZINC000187280928	337264764	/nfs/dbraw/zinc/26/47/64/337264764.db2.gz	MCLBQZQQPRNRMN-MLGOLLRUSA-N	1	0	308.447	4.167	10	5		DIBERO
C[NH+](C)C1CCC(Nc2ccc([N+](=O)[O-])c3ccccc23)CC1	ZINC000584615495	337372846	/nfs/dbraw/zinc/37/28/46/337372846.db2.gz	XOESZGVZHSIHLR-UHFFFAOYSA-N	1	0	313.401	4.033	10	5		DIBERO
C[N+](C)(Cc1cccc(C(=O)Nc2ccccc2)c1)C1CCCC1	ZINC000055061695	717130357	/nfs/dbraw/zinc/13/03/57/717130357.db2.gz	GPRMJXZYPVKTKE-UHFFFAOYSA-O	1	0	323.460	4.458	10	5		DIBERO
Cc1ccc([C@@H](C)[NH2+][C@@H]2CCOc3ccccc32)cc1[N+](=O)[O-]	ZINC000192793183	1047628388	/nfs/dbraw/zinc/62/83/88/1047628388.db2.gz	XNJLAONTLPLMEA-CZUORRHYSA-N	1	0	312.369	4.078	10	5		DIBERO
Cc1ccc([C@H](C)[NH2+][C@H]2CCOc3ccccc32)cc1[N+](=O)[O-]	ZINC000192793224	1047628404	/nfs/dbraw/zinc/62/84/04/1047628404.db2.gz	XNJLAONTLPLMEA-BBRMVZONSA-N	1	0	312.369	4.078	10	5		DIBERO
CCCC[NH+](CCCC)Cc1c[nH]c2ccc([N+](=O)[O-])cc12	ZINC000002026811	180906939	/nfs/dbraw/zinc/90/69/39/180906939.db2.gz	SXZLXOISSHULKG-UHFFFAOYSA-N	1	0	303.406	4.478	10	5		DIBERO
COc1ccc2[nH+]c(C)cc(Nc3cccc([N+](=O)[O-])c3)c2c1	ZINC000005587574	181260998	/nfs/dbraw/zinc/26/09/98/181260998.db2.gz	ZDCWKTAFWVICHN-UHFFFAOYSA-N	1	0	309.325	4.204	10	5		DIBERO
CC[C@@H]([NH2+][C@@H](C)C1CCSCC1)c1cccc([N+](=O)[O-])c1	ZINC000187280895	337264753	/nfs/dbraw/zinc/26/47/53/337264753.db2.gz	MCLBQZQQPRNRMN-BLLLJJGKSA-N	1	0	308.447	4.167	10	5		DIBERO
Cc1c([C@@H](C)[NH2+][C@@H]2CCOc3ccccc32)cccc1[N+](=O)[O-]	ZINC000178274518	525902171	/nfs/dbraw/zinc/90/21/71/525902171.db2.gz	QRTPWMFFQZUBLA-CZUORRHYSA-N	1	0	312.369	4.078	10	5		DIBERO
C[N+]1(C/C=C\C(O)(c2ccccc2)c2ccccc2)CCCCC1	ZINC000006129702	717104654	/nfs/dbraw/zinc/10/46/54/717104654.db2.gz	IITYWUIHIRNLCJ-WJDWOHSUSA-N	1	0	322.472	4.109	10	5		DIBERO
CC(C)(C)OC(=O)c1ccc(C[N+](C)(C)C2CCCC2)cc1	ZINC000151341639	717154274	/nfs/dbraw/zinc/15/42/74/717154274.db2.gz	MZFODIJVDMFPEC-UHFFFAOYSA-N	1	0	304.454	4.161	10	5		DIBERO
C[C@@H](Cc1cccs1)[NH2+]Cc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000073650896	331670447	/nfs/dbraw/zinc/67/04/47/331670447.db2.gz	SPUPXIBFLGFSLB-JTQLQIEISA-N	1	0	310.806	4.031	10	5		DIBERO
O=[N+]([O-])c1ccc2c(c1)[C@@H]([NH2+][C@H]1CCOc3ccccc31)CCC2	ZINC000192607150	527380614	/nfs/dbraw/zinc/38/06/14/527380614.db2.gz	ULSCPFWRDRSALB-ROUUACIJSA-N	1	0	324.380	4.086	10	5		DIBERO
O=[N+]([O-])c1ccc(/C=C/c2cccc[n+]2Cc2ccccc2)cc1	ZINC000006529734	181350971	/nfs/dbraw/zinc/35/09/71/181350971.db2.gz	RRZYQLYCALPTLF-FMIVXFBMSA-N	1	0	317.368	4.101	10	5		DIBERO
O=[N+]([O-])c1ccc(C=Cc2ccc(Nc3cc[nH+]cc3)cc2)cc1	ZINC000584636951	337379365	/nfs/dbraw/zinc/37/93/65/337379365.db2.gz	ZVNHFSVBYXQVOD-OWOJBTEDSA-N	1	0	317.348	4.326	10	5		DIBERO
O=[N+]([O-])c1cc(C[NH2+][C@@H]2CCCc3occc32)ccc1Cl	ZINC000237697999	527331014	/nfs/dbraw/zinc/33/10/14/527331014.db2.gz	NRGSWOWYNWRGSX-CYBMUJFWSA-N	1	0	306.749	4.008	10	5		DIBERO
O=[N+]([O-])c1cc(C[NH+]2CCCCC2)ccc1NC1CCCCC1	ZINC000038526369	183001502	/nfs/dbraw/zinc/00/15/02/183001502.db2.gz	FSGIOMSEKKVQIA-UHFFFAOYSA-N	1	0	317.433	4.325	10	5		DIBERO
CC[C@H]([NH2+][C@H]1CCOc2ccccc21)c1cccc([N+](=O)[O-])c1	ZINC000090918448	331917851	/nfs/dbraw/zinc/91/78/51/331917851.db2.gz	ZXOCSYGPOQVKAV-IRXDYDNUSA-N	1	0	312.369	4.159	10	5		DIBERO
Cc1ccccc1[C@H](C)[NH2+]Cc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000050443807	334713198	/nfs/dbraw/zinc/71/31/98/334713198.db2.gz	HELWVLPHRKXPGW-LBPRGKRZSA-N	1	0	304.777	4.407	10	5		DIBERO
Cc1c([C@H](C)[NH2+][C@@H]2CCOc3ccccc32)cccc1[N+](=O)[O-]	ZINC000178274528	518186139	/nfs/dbraw/zinc/18/61/39/518186139.db2.gz	QRTPWMFFQZUBLA-XJKSGUPXSA-N	1	0	312.369	4.078	10	5		DIBERO
CCCC[N+](C)(C)C[C@H](C)c1c(C)c(C(C)=O)n2ccccc12	ZINC000001844528	717089990	/nfs/dbraw/zinc/08/99/90/717089990.db2.gz	GNWQXVYXGJALMQ-HNNXBMFYSA-N	1	0	315.481	4.430	10	5		DIBERO
C[N+](C)(Cc1ccc(C(=O)Nc2ccccc2)cc1)C1CCCC1	ZINC000029414942	717118814	/nfs/dbraw/zinc/11/88/14/717118814.db2.gz	JAWCNYWQZYBXOB-UHFFFAOYSA-O	1	0	323.460	4.458	10	5		DIBERO
C[N+]1(CCN(Cc2ccccc2)c2ccccc2)CCCCC1	ZINC000033882188	717122871	/nfs/dbraw/zinc/12/28/71/717122871.db2.gz	RFHYRCWMFSTLRE-UHFFFAOYSA-N	1	0	309.477	4.324	10	5		DIBERO
CC[C@H]([NH2+][C@H](C)C1CCSCC1)c1cccc([N+](=O)[O-])c1	ZINC000187280914	337264758	/nfs/dbraw/zinc/26/47/58/337264758.db2.gz	MCLBQZQQPRNRMN-WBMJQRKESA-N	1	0	308.447	4.167	10	5		DIBERO
CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1	ZINC000001843062	717089854	/nfs/dbraw/zinc/08/98/54/717089854.db2.gz	GDMZQNKKYVYOBJ-UHFFFAOYSA-N	1	0	324.529	4.403	10	5	in-man	DIBERO
Cc1ccc([C@H](C)[NH2+][C@@H]2CCOc3ccccc32)cc1[N+](=O)[O-]	ZINC000192793197	1047628171	/nfs/dbraw/zinc/62/81/71/1047628171.db2.gz	XNJLAONTLPLMEA-XJKSGUPXSA-N	1	0	312.369	4.078	10	5		DIBERO
CC[C@@H]([NH2+][C@@H]1CCOc2ccccc21)c1cccc([N+](=O)[O-])c1	ZINC000192794866	336262070	/nfs/dbraw/zinc/26/20/70/336262070.db2.gz	ZXOCSYGPOQVKAV-IAGOWNOFSA-N	1	0	312.369	4.159	10	5		DIBERO
CC[N+](C)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1	ZINC000002021075	717093639	/nfs/dbraw/zinc/09/36/39/717093639.db2.gz	CQSINASKZQRORH-UHFFFAOYSA-N	1	0	310.502	4.013	10	5		DIBERO
C[N+](C)(Cc1c(F)cccc1Br)C1CCCC1	ZINC000092844253	717138412	/nfs/dbraw/zinc/13/84/12/717138412.db2.gz	YDIUVJXGJHVBNT-UHFFFAOYSA-N	1	0	301.223	4.107	10	5		DIBERO
Cc1ccc(Sc2ccccc2C[NH+](C)C)c([N+](=O)[O-])c1	ZINC000021988728	182302321	/nfs/dbraw/zinc/30/23/21/182302321.db2.gz	WFFDLHPLYDVEBW-UHFFFAOYSA-N	1	0	302.399	4.116	10	5		DIBERO
CC[C@@H]([NH2+][C@@H](C)c1cccc(O)c1)c1cccc([N+](=O)[O-])c1	ZINC000192845821	336267890	/nfs/dbraw/zinc/26/78/90/336267890.db2.gz	WGLHVCHGRADCLF-YVEFUNNKSA-N	1	0	300.358	4.102	10	5		DIBERO
CC[C@H]([NH2+][C@H](C)c1cccc(O)c1)c1cccc([N+](=O)[O-])c1	ZINC000192845837	336267914	/nfs/dbraw/zinc/26/79/14/336267914.db2.gz	WGLHVCHGRADCLF-PXAZEXFGSA-N	1	0	300.358	4.102	10	5		DIBERO
Cc1ccc([C@@H](C)[NH2+][C@H]2CCOc3ccccc32)cc1[N+](=O)[O-]	ZINC000192793213	1047628329	/nfs/dbraw/zinc/62/83/29/1047628329.db2.gz	XNJLAONTLPLMEA-CJNGLKHVSA-N	1	0	312.369	4.078	10	5		DIBERO
C[C@H]([NH3+])c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(F)c1	ZINC000019978343	182172490	/nfs/dbraw/zinc/17/24/90/182172490.db2.gz	IOXYGLFWIZHUGQ-QMMMGPOBSA-N	1	0	310.712	4.199	10	5		DIBERO
CC[C@H]([NH2+][C@@H]1CCOc2ccccc21)c1cccc([N+](=O)[O-])c1	ZINC000090918447	331917898	/nfs/dbraw/zinc/91/78/98/331917898.db2.gz	ZXOCSYGPOQVKAV-DLBZAZTESA-N	1	0	312.369	4.159	10	5		DIBERO
C[N+](C)(C)CCCN1C=CC(=C/C=C2/C=Nc3ccccc32)C=C1	ZINC000606489278	717185900	/nfs/dbraw/zinc/18/59/00/717185900.db2.gz	GCTCCYUXPNQCGS-GRSHGNNSSA-N	1	0	320.460	4.152	10	5		DIBERO
c1ccc(COCC[N+]2(Cc3ccccc3)CCCCC2)cc1	ZINC000006228704	717104682	/nfs/dbraw/zinc/10/46/82/717104682.db2.gz	YVFXTXMKOWCPMQ-UHFFFAOYSA-N	1	0	310.461	4.404	10	5		DIBERO
C[C@@H]([NH3+])c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(F)c1	ZINC000019978340	182172162	/nfs/dbraw/zinc/17/21/62/182172162.db2.gz	IOXYGLFWIZHUGQ-MRVPVSSYSA-N	1	0	310.712	4.199	10	5		DIBERO
Cc1cc2oc(=O)cc(C[N+](C)(C)C3CCCC3)c2cc1Cl	ZINC000007760436	717106196	/nfs/dbraw/zinc/10/61/96/717106196.db2.gz	GCTAYIIWLPFKBN-UHFFFAOYSA-N	1	0	320.840	4.274	10	5		DIBERO
C[N+]1(CCN(Cc2ccccc2)Cc2ccccc2)CCCCC1	ZINC000033878456	717123006	/nfs/dbraw/zinc/12/30/06/717123006.db2.gz	NWEPJDUJZAMPES-UHFFFAOYSA-N	1	0	323.504	4.319	10	5		DIBERO
CCCC[NH+](CCCC)CCCNc1ccccc1[N+](=O)[O-]	ZINC000041058400	183161185	/nfs/dbraw/zinc/16/11/85/183161185.db2.gz	RFLLBXFWLRXKST-UHFFFAOYSA-N	1	0	307.438	4.299	10	5		DIBERO
CC[N+](CC)(CC)CCCCCSc1nc(C)cc(C)n1	ZINC000002014194	717092973	/nfs/dbraw/zinc/09/29/73/717092973.db2.gz	FKKZRQNULXITST-UHFFFAOYSA-N	1	0	310.531	4.232	10	5		DIBERO
C[N+](C)(C)CCCN1C=CC(=C/C=C2\C=Nc3ccccc32)C=C1	ZINC000606489282	717185940	/nfs/dbraw/zinc/18/59/40/717185940.db2.gz	GCTCCYUXPNQCGS-VXLYETTFSA-N	1	0	320.460	4.152	10	5		DIBERO
Cc1ccccc1[C@H](C)[NH2+]Cc1cc([N+](=O)[O-])ccc1Cl	ZINC000035368186	331495833	/nfs/dbraw/zinc/49/58/33/331495833.db2.gz	QWTSMWPGHQCBQH-LBPRGKRZSA-N	1	0	304.777	4.407	10	5		DIBERO
CCCC[N+](C)(C)C[C@@H](C)c1c(C)c(C(C)=O)n2ccccc12	ZINC000001844527	717090109	/nfs/dbraw/zinc/09/01/09/717090109.db2.gz	GNWQXVYXGJALMQ-OAHLLOKOSA-N	1	0	315.481	4.430	10	5		DIBERO
CC(C)(C)OC(=O)c1cccc(C[N+](C)(C)C2CCCC2)c1	ZINC000193166368	717157502	/nfs/dbraw/zinc/15/75/02/717157502.db2.gz	ATEHHXVEQSPEQE-UHFFFAOYSA-N	1	0	304.454	4.161	10	5		DIBERO
[NH3+][C@@H](CCCO)Cc1ccc2ccc3cccc4ccc1c2c34	ZINC000039004064	183013306	/nfs/dbraw/zinc/01/33/06/183013306.db2.gz	MVXKVSZMCFQZJG-SFHVURJKSA-N	1	0	303.405	4.226	10	5		DIBERO
CC[C@@H]([NH2+][C@H](C)c1cccc(O)c1)c1cccc([N+](=O)[O-])c1	ZINC000192845851	336268041	/nfs/dbraw/zinc/26/80/41/336268041.db2.gz	WGLHVCHGRADCLF-SJKOYZFVSA-N	1	0	300.358	4.102	10	5		DIBERO
CC[C@H]([NH2+][C@@H](C)C1CCSCC1)c1cccc([N+](=O)[O-])c1	ZINC000187280877	337264814	/nfs/dbraw/zinc/26/48/14/337264814.db2.gz	MCLBQZQQPRNRMN-LRDDRELGSA-N	1	0	308.447	4.167	10	5		DIBERO
C[N+](C)(Cc1csc(-c2ccccc2F)n1)C1CCCC1	ZINC000102936284	717146199	/nfs/dbraw/zinc/14/61/99/717146199.db2.gz	CQPCMCSHRLPNKK-UHFFFAOYSA-N	1	0	305.442	4.468	10	5		DIBERO
CC[C@@H]([NH2+][C@H]1CCOc2ccccc21)c1cccc([N+](=O)[O-])c1	ZINC000192794881	336262047	/nfs/dbraw/zinc/26/20/47/336262047.db2.gz	ZXOCSYGPOQVKAV-SJORKVTESA-N	1	0	312.369	4.159	10	5		DIBERO
CC[C@H]([NH2+][C@@H](C)c1cccc(O)c1)c1cccc([N+](=O)[O-])c1	ZINC000192845810	336267878	/nfs/dbraw/zinc/26/78/78/336267878.db2.gz	WGLHVCHGRADCLF-SJCJKPOMSA-N	1	0	300.358	4.102	10	5		DIBERO
CC[C@@H]([NH2+][C@H](C)c1sccc1OC)c1cccc([N+](=O)[O-])c1	ZINC000186187481	522943067	/nfs/dbraw/zinc/94/30/67/522943067.db2.gz	ZLGGCNWSNZOJNE-BXUZGUMPSA-N	1	0	320.414	4.467	10	5		DIBERO
O=[N+]([O-])c1cc(C[NH2+][C@H]2CCCc3occc32)ccc1Cl	ZINC000237700123	527331356	/nfs/dbraw/zinc/33/13/56/527331356.db2.gz	NRGSWOWYNWRGSX-ZDUSSCGKSA-N	1	0	306.749	4.008	10	5		DIBERO
C[N+](C)(Cc1ccc(F)c(Br)c1)C1CCCC1	ZINC000077578086	717134785	/nfs/dbraw/zinc/13/47/85/717134785.db2.gz	JYFCWCPXPZAZFN-UHFFFAOYSA-N	1	0	301.223	4.107	10	5		DIBERO
CC[NH+](CC)CCCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]	ZINC000005085798	181202243	/nfs/dbraw/zinc/20/22/43/181202243.db2.gz	VXQFQAKAADWNOP-UHFFFAOYSA-N	1	0	320.220	4.045	10	5		DIBERO
CC[n+]1c(/C=C/c2ccc([N+](=O)[O-])cc2)ccc2ccccc21	ZINC000006791548	181389992	/nfs/dbraw/zinc/38/99/92/181389992.db2.gz	IPRNYUFXUPPBRF-YRNVUSSQSA-N	1	0	305.357	4.226	10	5		DIBERO
Cc1ccccc1[C@H](C)[NH2+]Cc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000061013501	333425582	/nfs/dbraw/zinc/42/55/82/333425582.db2.gz	DHSGEVBVBWVCHC-LBPRGKRZSA-N	1	0	304.777	4.407	10	5		DIBERO
CC[N+](CC)(CC)CCOC(=O)CC12CC3CC(CC(C3)C1)C2	ZINC000005688349	717100849	/nfs/dbraw/zinc/10/08/49/717100849.db2.gz	QJHWPRUSWSQJNI-UHFFFAOYSA-N	1	0	322.513	4.013	10	5		DIBERO