smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000003831619	351314789	/nfs/dbraw/zinc/31/47/89/351314789.db2.gz	HBOMLICNUCNMMY-BIIVOSGPSA-N	0	0	267.245	-0.196	40	10	in-vitro	CBCBRN
Cn1c2[nH]c(/N=N/SCCO)nc2c(=O)n(C)c1=O	ZINC000016990227	351345351	/nfs/dbraw/zinc/34/53/51/351345351.db2.gz	MXRXKKIRFPGAHJ-OUKQBFOZSA-N	0	0	284.301	-0.316	40	10		CBCBRN
N=C(N)S(=O)(=O)/N=N\c1ccc(S(N)(=O)=O)cc1	ZINC000104047376	295006346	/nfs/dbraw/zinc/00/63/46/295006346.db2.gz	SYMCENJYYJUAJX-QXMHVHEDSA-N	0	0	291.314	-0.359	40	10		CBCBRN
N=C(N)S(=O)(=O)/N=N/c1ccc(S(N)(=O)=O)cc1	ZINC000018030353	351348026	/nfs/dbraw/zinc/34/80/26/351348026.db2.gz	SYMCENJYYJUAJX-VAWYXSNFSA-N	0	0	291.314	-0.359	40	10		CBCBRN
CN(C)N(Cc1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000575421060	354935299	/nfs/dbraw/zinc/93/52/99/354935299.db2.gz	MSQDFVDJSTVECD-QWHCGFSZSA-N	0	0	299.396	-0.295	40	10		CBCBRN
[N-]=[N+]=N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO	ZINC000005663433	170124862	/nfs/dbraw/zinc/12/48/62/170124862.db2.gz	ZSNNBSPEFVIUDS-VMHSAVOQSA-N	0	0	253.218	-0.505	40	10		CBCBRN
COC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O	ZINC000035466172	172213673	/nfs/dbraw/zinc/21/36/73/172213673.db2.gz	NQIZIOGKLJAGSU-ZETCQYMHSA-N	0	0	255.226	-0.639	40	10	biogenic,in-vitro	CBCBRN
CCOC(=O)CN(/N=N/c1nonc1N)c1nonc1N	ZINC000018117769	351348278	/nfs/dbraw/zinc/34/82/78/351348278.db2.gz	BKBIXWQKSCIEIJ-LFIBNONCSA-N	0	0	297.235	-0.315	40	10		CBCBRN
CN(Cc1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000575422397	354936231	/nfs/dbraw/zinc/93/62/31/354936231.db2.gz	VNHHMSDORQMZIR-NWDGAFQWSA-N	0	0	270.354	-0.142	40	10		CBCBRN
O=C1NC(=S)S/C1=C\N1CCN(CCO)CC1	ZINC000584906251	355045858	/nfs/dbraw/zinc/04/58/58/355045858.db2.gz	JZNZUMYGXJSUPW-FPLPWBNLSA-N	0	0	273.383	-0.414	40	10		CBCBRN
[N-]=[N+]=N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	ZINC000003787626	351314311	/nfs/dbraw/zinc/31/43/11/351314311.db2.gz	ZSNNBSPEFVIUDS-SHYZEUOFSA-N	0	0	253.218	-0.505	40	10	investigational	CBCBRN
Nc1c(C(=O)N2CCOCC2)nnn1-c1ccc(N)cc1	ZINC000071405161	176155401	/nfs/dbraw/zinc/15/54/01/176155401.db2.gz	SUFHKLVENWAWKD-UHFFFAOYSA-N	0	0	288.311	-0.096	40	10		CBCBRN
Nc1ccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000217417397	372866717	/nfs/dbraw/zinc/86/67/17/372866717.db2.gz	UBSLDYPEMOZZCG-VHSXEESVSA-N	0	0	267.310	-0.036	40	10		CBCBRN
Nc1ccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000217417631	372867063	/nfs/dbraw/zinc/86/70/63/372867063.db2.gz	UBSLDYPEMOZZCG-ZJUUUORDSA-N	0	0	267.310	-0.036	40	10		CBCBRN
NC(=O)COc1ccc(C2NNC(=S)NN2)cc1	ZINC000005894669	170151436	/nfs/dbraw/zinc/15/14/36/170151436.db2.gz	CAGPRVKYGAKKHF-UHFFFAOYSA-N	0	0	267.314	-0.964	40	10		CBCBRN
[N-]=[N+]=N[C@H]1C[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@@H]1CO	ZINC000017193969	351346087	/nfs/dbraw/zinc/34/60/87/351346087.db2.gz	HETOJIJPBJGZFJ-KVQBGUIXSA-N	0	0	292.259	-0.340	40	10		CBCBRN
Cc1cn([C@@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O	ZINC000017060481	351346588	/nfs/dbraw/zinc/34/65/88/351346588.db2.gz	GKEHVJFBPNPCKI-RNJXMRFFSA-N	0	0	267.245	-0.196	40	10		CBCBRN
CN(C)N(Cc1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000575421058	354935274	/nfs/dbraw/zinc/93/52/74/354935274.db2.gz	MSQDFVDJSTVECD-CHWSQXEVSA-N	0	0	299.396	-0.295	40	10		CBCBRN
Cc1cn([C@@H]2C[C@H](O)[C@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O	ZINC000005411323	170096213	/nfs/dbraw/zinc/09/62/13/170096213.db2.gz	GKEHVJFBPNPCKI-FXQIFTODSA-N	0	0	267.245	-0.196	40	10		CBCBRN
[N-]=[N+]=N[C@H]1C[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO	ZINC000005663432	170125018	/nfs/dbraw/zinc/12/50/18/170125018.db2.gz	ZSNNBSPEFVIUDS-HAFWLYHUSA-N	0	0	253.218	-0.505	40	10		CBCBRN
NC(=O)c1[nH]c(N=Nc2nc[nH]c2C(N)=O)nc1N	ZINC000104203409	295197009	/nfs/dbraw/zinc/19/70/09/295197009.db2.gz	MGHABPBWUALZRM-MSUUIHNZSA-N	0	0	263.221	-0.672	40	10		CBCBRN
NC(=O)c1[nH]c(N=Nc2nc[nH]c2C(N)=O)nc1N	ZINC000104203412	295197045	/nfs/dbraw/zinc/19/70/45/295197045.db2.gz	MGHABPBWUALZRM-WUKNDPDISA-N	0	0	263.221	-0.672	40	10		CBCBRN
CN(Cc1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000575422399	354936174	/nfs/dbraw/zinc/93/61/74/354936174.db2.gz	VNHHMSDORQMZIR-VXGBXAGGSA-N	0	0	270.354	-0.142	40	10		CBCBRN
[N-]=[N+]=N[C@@H]1C[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO	ZINC000005663434	170124909	/nfs/dbraw/zinc/12/49/09/170124909.db2.gz	ZSNNBSPEFVIUDS-CHKWXVPMSA-N	0	0	253.218	-0.505	40	10		CBCBRN
COC(=O)[C@@H](CO)NC(=O)c1cccc(O)c1O	ZINC000035466170	172213634	/nfs/dbraw/zinc/21/36/34/172213634.db2.gz	NQIZIOGKLJAGSU-SSDOTTSWSA-N	0	0	255.226	-0.639	40	10	biogenic,in-vitro	CBCBRN
COCCOCCCNC=C1C(=O)NC(=S)NC1=O	ZINC000024302239	351360863	/nfs/dbraw/zinc/36/08/63/351360863.db2.gz	PGVPBHJEAIHTNA-UHFFFAOYSA-N	0	0	287.341	-0.956	40	10		CBCBRN
[N-]=[N+]=N[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	ZINC000006524816	170209826	/nfs/dbraw/zinc/20/98/26/170209826.db2.gz	ZSNNBSPEFVIUDS-ATRFCDNQSA-N	0	0	253.218	-0.505	40	10		CBCBRN
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000003831621	351313911	/nfs/dbraw/zinc/31/39/11/351313911.db2.gz	HBOMLICNUCNMMY-GJMOJQLCSA-N	0	0	267.245	-0.196	40	10	in-vitro	CBCBRN
O=S1(=O)CC[C@@H](/N=N/[C@@H]2CCS(=O)(=O)C2)C1	ZINC000005612893	351324582	/nfs/dbraw/zinc/32/45/82/351324582.db2.gz	JJPYIPBRWJFRBQ-GAKMQHSGSA-N	0	0	266.344	-0.187	40	10		CBCBRN
CN(C)N(Cc1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575421061	354935077	/nfs/dbraw/zinc/93/50/77/354935077.db2.gz	MSQDFVDJSTVECD-STQMWFEESA-N	0	0	299.396	-0.295	40	10		CBCBRN
CN(Cc1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575422398	354936314	/nfs/dbraw/zinc/93/63/14/354936314.db2.gz	VNHHMSDORQMZIR-RYUDHWBXSA-N	0	0	270.354	-0.142	40	10		CBCBRN
CC([O-])=C([N+]#N)C(=O)Nc1nn2nnnc2c2ccccc21	ZINC000005377963	372753561	/nfs/dbraw/zinc/75/35/61/372753561.db2.gz	YOEGZMAZCHHOQH-UHFFFAOYSA-N	0	0	296.250	-0.129	40	10		CBCBRN
NC(=O)c1[nH]cnc1N=NC1N=C(C(N)=O)C(=O)N1	ZINC000228981475	352265978	/nfs/dbraw/zinc/26/59/78/352265978.db2.gz	JCHKBJQUCJKULN-FOCLMDBBSA-N	0	0	264.205	-0.548	40	10		CBCBRN
Cc1cn([C@@H]2C[C@@H](O)[C@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O	ZINC000005411327	170096153	/nfs/dbraw/zinc/09/61/53/170096153.db2.gz	GKEHVJFBPNPCKI-CSMHCCOUSA-N	0	0	267.245	-0.196	40	10		CBCBRN
Nc1ccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000217417552	295352900	/nfs/dbraw/zinc/35/29/00/295352900.db2.gz	UBSLDYPEMOZZCG-NXEZZACHSA-N	0	0	267.310	-0.036	40	10		CBCBRN
COCCCNC=C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000047081149	523372112	/nfs/dbraw/zinc/37/21/12/523372112.db2.gz	ZBYFRHMJTFFSGD-UHFFFAOYSA-N	0	0	255.274	-0.453	40	10		CBCBRN
Cn1c2[nH]c(/N=N\SCCO)nc2c(=O)n(C)c1=O	ZINC000104368828	185986519	/nfs/dbraw/zinc/98/65/19/185986519.db2.gz	MXRXKKIRFPGAHJ-SEYXRHQNSA-N	0	0	284.301	-0.316	40	10		CBCBRN
Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O	ZINC000017060480	351346511	/nfs/dbraw/zinc/34/65/11/351346511.db2.gz	GKEHVJFBPNPCKI-BWZBUEFSSA-N	0	0	267.245	-0.196	40	10		CBCBRN
NS(=O)(=O)c1ccc(/N=N/N(CCO)CCO)cc1	ZINC000018042480	351347719	/nfs/dbraw/zinc/34/77/19/351347719.db2.gz	YLEMUKSMJIGGAK-OUKQBFOZSA-N	0	0	288.329	-0.381	40	10		CBCBRN
O=S1(=O)CC[C@@H](/N=N/[C@H]2CCS(=O)(=O)C2)C1	ZINC000016661231	351344811	/nfs/dbraw/zinc/34/48/11/351344811.db2.gz	JJPYIPBRWJFRBQ-NXMMBMGWSA-N	0	0	266.344	-0.187	40	10		CBCBRN
Nc1ccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000217417469	303495971	/nfs/dbraw/zinc/49/59/71/303495971.db2.gz	UBSLDYPEMOZZCG-UWVGGRQHSA-N	0	0	267.310	-0.036	40	10		CBCBRN
CN(Cc1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575422395	354936283	/nfs/dbraw/zinc/93/62/83/354936283.db2.gz	VNHHMSDORQMZIR-NEPJUHHUSA-N	0	0	270.354	-0.142	40	10		CBCBRN
O=S1(=O)CC[C@H](/N=N/[C@H]2CCS(=O)(=O)C2)C1	ZINC000005612937	304794592	/nfs/dbraw/zinc/79/45/92/304794592.db2.gz	JJPYIPBRWJFRBQ-MXJIBWSFSA-N	0	0	266.344	-0.187	40	10		CBCBRN
C[C@H]1O[C@@H](Oc2ccc(N)cc2)[C@H](O)[C@@H](O)[C@H]1O	ZINC000002545108	291241152	/nfs/dbraw/zinc/24/11/52/291241152.db2.gz	CITVZWPAGDTXQI-BVWHHUJWSA-N	0	0	255.270	-0.525	40	10		CBCBRN
[N-]=[N+]=N[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO	ZINC000005663435	170124976	/nfs/dbraw/zinc/12/49/76/170124976.db2.gz	ZSNNBSPEFVIUDS-GKROBHDKSA-N	0	0	253.218	-0.505	40	10		CBCBRN
CN(C)/N=N\c1nc2c(c(=O)n(C)c(=O)n2C)n1C	ZINC000102633860	351785345	/nfs/dbraw/zinc/78/53/45/351785345.db2.gz	AZZFNPKVCVRPGF-SEYXRHQNSA-N	0	0	265.277	-0.469	40	10		CBCBRN
CN(C)N(Cc1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575421059	354935398	/nfs/dbraw/zinc/93/53/98/354935398.db2.gz	MSQDFVDJSTVECD-OLZOCXBDSA-N	0	0	299.396	-0.295	40	10		CBCBRN
CC(C)(/N=N/C(C)(C)C(=O)NCCO)C(=O)NCCO	ZINC000073369181	351654302	/nfs/dbraw/zinc/65/43/02/351654302.db2.gz	WVFLGSMUPMVNTQ-FOCLMDBBSA-N	0	0	288.348	-0.787	40	10		CBCBRN
Cc1cn([C@@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O	ZINC000017060479	170724217	/nfs/dbraw/zinc/72/42/17/170724217.db2.gz	GKEHVJFBPNPCKI-PRJMDXOYSA-N	0	0	267.245	-0.196	40	10		CBCBRN