smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c2ccccc2c([O-])c(C2=NNC(=O)C2=NNc2cc[nH+]cc2)c1=O	ZINC000100353730	488494169	/nfs/dbraw/zinc/49/41/69/488494169.db2.gz	MRYQTRJYKKCSAE-UHFFFAOYSA-N	0	1	362.349	0.941	40	30		FCEBMN
O=S1(=O)C[C@H](NCC/N=C/c2ccc(Br)cc2)[C@H](O)C1	ZINC000005893802	204229121	/nfs/dbraw/zinc/22/91/21/204229121.db2.gz	LALLOYFYDBCWKH-FAXVFLOLSA-N	0	1	361.261	0.616	40	30		FCEBMN
O=S1(=O)C[C@H](O)[C@@H](NCC/N=C/c2ccc(Br)cc2)C1	ZINC000005893795	204229934	/nfs/dbraw/zinc/22/99/34/204229934.db2.gz	LALLOYFYDBCWKH-GTDURTQESA-N	0	1	361.261	0.616	40	30		FCEBMN
CC[N@H+]1C[C@H]2CN(C(=O)c3cccc(C#N)c3)CCN2C[C@H](C(=O)[O-])C1	ZINC000096064123	488488958	/nfs/dbraw/zinc/48/89/58/488488958.db2.gz	LHJYNCSULMKOHU-SJORKVTESA-N	0	1	356.426	0.721	40	30		FCEBMN
CC[N@H+]1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)CCN2C[C@H](C(=O)[O-])C1	ZINC000107768766	206024062	/nfs/dbraw/zinc/02/40/62/206024062.db2.gz	LHJYNCSULMKOHU-IAGOWNOFSA-N	0	1	356.426	0.721	40	30		FCEBMN
N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccncc3)[C@H]2O)c1	ZINC000077265296	205038933	/nfs/dbraw/zinc/03/89/33/205038933.db2.gz	KNLGTAVRXVXXSM-KURKYZTESA-N	0	1	352.394	0.601	40	30	biogenic,in-vitro	FCEBMN
N=C(N)NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccco1	ZINC000104293664	488504567	/nfs/dbraw/zinc/50/45/67/488504567.db2.gz	GOKLMCLPXMCDON-HSWQHBDASA-N	0	1	371.313	0.757	40	30		FCEBMN
N=C(N)NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccco1	ZINC000017213164	487596962	/nfs/dbraw/zinc/59/69/62/487596962.db2.gz	GOKLMCLPXMCDON-GHOUAXAESA-N	0	1	371.313	0.757	40	30		FCEBMN
COc1c(CN=Nc2nnc(C)n2N)cc(Br)cc1[N+](=O)[O-]	ZINC000408720453	490354447	/nfs/dbraw/zinc/35/44/47/490354447.db2.gz	PQCXKONCPIJPMI-LHHJGKSTSA-N	0	1	370.167	1.426	40	30		FCEBMN
C[C@@]1(NCCNS(=O)(=O)c2cccc(C#N)c2)CCS(=O)(=O)C1	ZINC000575425441	491553970	/nfs/dbraw/zinc/55/39/70/491553970.db2.gz	YYCZBEMMXCCYCH-CQSZACIVSA-N	0	1	357.457	0.003	40	30		FCEBMN
CCOC(=O)Cc1cc(=O)[n-]c(NC(=[NH2+])Nc2ccc3c(c2)OCCO3)n1	ZINC000020503583	528907051	/nfs/dbraw/zinc/90/70/51/528907051.db2.gz	PFKJDITYVVJCSA-UHFFFAOYSA-N	0	1	373.369	0.705	40	30		FCEBMN
O=C1c2ccccc2C(=O)C(NCCCN(CCO)CCO)=C1Cl	ZINC000100531020	534848752	/nfs/dbraw/zinc/84/87/52/534848752.db2.gz	AVLJJKWOWLRPEG-UHFFFAOYSA-N	0	1	352.818	0.782	40	30		FCEBMN
CNNC(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C1NC(=O)NC1=O	ZINC000017214678	487597218	/nfs/dbraw/zinc/59/72/18/487597218.db2.gz	SSGWIGQGYHMDAX-KNZYWQTRSA-N	0	1	365.262	0.715	40	30		FCEBMN
C=CCN1C(=O)C[C@@H](c2cnn(C)c2)C12CCN(CC(=O)N(C)C)CC2	ZINC000096199887	526403044	/nfs/dbraw/zinc/40/30/44/526403044.db2.gz	KXESBHRVECMCSA-INIZCTEOSA-N	0	1	359.474	0.845	40	30		FCEBMN
CC1=C(NN=C2C(=O)NC(=S)NC2=O)C(=O)[C@@H](c2ccccc2)[C@@H]1C	ZINC001554504423	1268769917	/nfs/dbraw/zinc/76/99/17/1268769917.db2.gz	GAQGTFDOIKLLHN-LDYMZIIASA-N	0	1	356.407	0.740	40	30		FCEBMN
CC1=C(NN=C2C(=O)NC(=S)NC2=O)C(=O)[C@H](c2ccccc2)[C@@H]1C	ZINC001554504421	1268770184	/nfs/dbraw/zinc/77/01/84/1268770184.db2.gz	GAQGTFDOIKLLHN-KCJUWKMLSA-N	0	1	356.407	0.740	40	30		FCEBMN
Cn1c(NN=Cc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C	ZINC000031628452	208013247	/nfs/dbraw/zinc/01/32/47/208013247.db2.gz	NDKAWFGGWBPEJV-IDUWFGFVSA-N	0	1	356.342	0.145	40	30		FCEBMN
NC(=S)NNC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	ZINC000408742053	230014887	/nfs/dbraw/zinc/01/48/87/230014887.db2.gz	OYSGUTXNBORNQN-PDMWYYABSA-N	0	1	355.832	0.523	40	30		FCEBMN
CN(C)CC(=O)N1CCC[C@]2(C1)COCCN(c1cccc(C#N)n1)C2	ZINC000096229102	209141142	/nfs/dbraw/zinc/14/11/42/209141142.db2.gz	PJIWESWGWHKOON-IBGZPJMESA-N	0	1	357.458	0.960	40	30		FCEBMN
COc1c(O)c(Br)cc(CN=Nc2nncn2N)c1[N+](=O)[O-]	ZINC000408729697	490354212	/nfs/dbraw/zinc/35/42/12/490354212.db2.gz	IEUUKRSZNQOXIP-QLKAYGNNSA-N	0	1	372.139	0.823	40	30		FCEBMN
CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)ON1C(=O)CCC1=O	ZINC000100362571	518836553	/nfs/dbraw/zinc/83/65/53/518836553.db2.gz	PJCDVYXHWYYSSC-JTQLQIEISA-N	0	1	352.347	0.453	40	30		FCEBMN
N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCCC3)[C@H]2O)c1	ZINC000012529663	220002956	/nfs/dbraw/zinc/00/29/56/220002956.db2.gz	UVQZEXPBCRLOEJ-OVYGPGRDSA-N	0	1	358.398	0.629	40	30	biogenic,in-vitro	FCEBMN
CNNC(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C1NC(=O)NC1=O	ZINC000017214681	211182591	/nfs/dbraw/zinc/18/25/91/211182591.db2.gz	SSGWIGQGYHMDAX-SEPNWTMDSA-N	0	1	365.262	0.715	40	30		FCEBMN
CN(C)CC(=O)N1CCC[C@@]2(C1)COCCN(c1cccc(C#N)n1)C2	ZINC000096229103	222090211	/nfs/dbraw/zinc/09/02/11/222090211.db2.gz	PJIWESWGWHKOON-LJQANCHMSA-N	0	1	357.458	0.960	40	30		FCEBMN
CCc1nnc(N=NCc2ccc(OC(C)=O)c(OC)c2[N+](=O)[O-])n1N	ZINC000408720291	490354079	/nfs/dbraw/zinc/35/40/79/490354079.db2.gz	KWVVTUVUUIOFQW-FRKPEAEDSA-N	0	1	363.334	0.842	40	30		FCEBMN
C[C@]1(NCCNS(=O)(=O)c2cccc(C#N)c2)CCS(=O)(=O)C1	ZINC000575425440	491553768	/nfs/dbraw/zinc/55/37/68/491553768.db2.gz	YYCZBEMMXCCYCH-AWEZNQCLSA-N	0	1	357.457	0.003	40	30		FCEBMN
CC1=C(NN=C2C(=O)NC(=S)NC2=O)C(=O)[C@H](c2ccccc2)[C@H]1C	ZINC001554504422	1268769455	/nfs/dbraw/zinc/76/94/55/1268769455.db2.gz	GAQGTFDOIKLLHN-KWQFWETISA-N	0	1	356.407	0.740	40	30		FCEBMN
CC[N@H+]1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000249691193	488513971	/nfs/dbraw/zinc/51/39/71/488513971.db2.gz	LHJYNCSULMKOHU-DLBZAZTESA-N	0	1	356.426	0.721	40	30		FCEBMN
Cc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1	ZINC000004611110	229147017	/nfs/dbraw/zinc/14/70/17/229147017.db2.gz	ZRNRXCSMFRBTSK-LDADJPATSA-N	0	1	373.417	0.892	40	30		FCEBMN
CC[N@H+]1C[C@H]2CN(C(=O)c3cccc(C#N)c3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000096064122	222011405	/nfs/dbraw/zinc/01/14/05/222011405.db2.gz	LHJYNCSULMKOHU-IRXDYDNUSA-N	0	1	356.426	0.721	40	30		FCEBMN
COc1ccc(S(=O)(=O)N=C2NCN(CCCN(C)C)CN2)cc1	ZINC000040387117	487813525	/nfs/dbraw/zinc/81/35/25/487813525.db2.gz	CATXQPADGQYQFS-UHFFFAOYSA-N	0	1	355.464	0.101	40	30		FCEBMN
CC1=C(NN=C2C(=O)NC(=S)NC2=O)C(=O)[C@@H](c2ccccc2)[C@H]1C	ZINC001554504420	1268769481	/nfs/dbraw/zinc/76/94/81/1268769481.db2.gz	GAQGTFDOIKLLHN-GZMMTYOYSA-N	0	1	356.407	0.740	40	30		FCEBMN
C=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](O)[C@H]1NC(=O)C(F)(F)F	ZINC000016605446	220187921	/nfs/dbraw/zinc/18/79/21/220187921.db2.gz	IBHZTQBRCYUFOV-ILAIQSSSSA-N	0	1	355.309	0.473	40	30		FCEBMN
COCCn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000032937964	522070380	/nfs/dbraw/zinc/07/03/80/522070380.db2.gz	DPGNJDFEAORAOM-RQZCQDPDSA-N	0	1	358.358	0.221	40	30		FCEBMN
O=S1(=O)C[C@H](O)[C@H](NCC/N=C/c2ccc(Br)cc2)C1	ZINC000005893777	487490977	/nfs/dbraw/zinc/49/09/77/487490977.db2.gz	LALLOYFYDBCWKH-PWPDAWQTSA-N	0	1	361.261	0.616	40	30		FCEBMN
NC(=S)NNC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	ZINC000408742054	230014250	/nfs/dbraw/zinc/01/42/50/230014250.db2.gz	OYSGUTXNBORNQN-SDUWKLLGSA-N	0	1	355.832	0.523	40	30		FCEBMN
C[C@@H]1O[C@]12C[C@H](C)[C@](C)(O)C(=O)OCC1=CCN3CC[C@@H](OC2=O)[C@@H]13	ZINC000085950749	488452655	/nfs/dbraw/zinc/45/26/55/488452655.db2.gz	IAPHXJRHXBQDQJ-ZGAPPBJXSA-N	0	1	351.399	0.404	40	30		FCEBMN
CCN(CC)S(=O)(=O)c1ccc(NN=C(C(=O)C#N)C(=O)C#N)cc1	ZINC001554503626	1268769950	/nfs/dbraw/zinc/76/99/50/1268769950.db2.gz	UMGJNFWLVZIRCQ-UHFFFAOYSA-N	0	1	361.383	0.670	40	30		FCEBMN
N=C(N)NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccco1	ZINC000005317335	229146558	/nfs/dbraw/zinc/14/65/58/229146558.db2.gz	GOKLMCLPXMCDON-RBFBNPFJSA-N	0	1	371.313	0.757	40	30		FCEBMN
O=S1(=O)C[C@@H](O)[C@H](NCC/N=C/c2ccc(Br)cc2)C1	ZINC000005893783	487490777	/nfs/dbraw/zinc/49/07/77/487490777.db2.gz	LALLOYFYDBCWKH-IDIWCXONSA-N	0	1	361.261	0.616	40	30		FCEBMN
C=CCN1C(=O)C[C@H](c2cnn(C)c2)C12CCN(CC(=O)N(C)C)CC2	ZINC000096199888	526403158	/nfs/dbraw/zinc/40/31/58/526403158.db2.gz	KXESBHRVECMCSA-MRXNPFEDSA-N	0	1	359.474	0.845	40	30		FCEBMN