smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCNC(=O)C[C@@H]1S/C(=N\N=C\c2ccc(OCc3ccccc3)c(OC)c2)NC1=O	ZINC000009562293	523899748	/nfs/dbraw/zinc/89/97/48/523899748.db2.gz	YWMJPNUTUFPVCE-LEEXQRRLSA-N	0	2	470.551	2.348	40	30		JEEBLN
COCCNC(=O)CC1S/C(=N\N=C\c2ccc(OCc3ccccc3)c(OC)c2)NC1=O	ZINC000009562293	523899753	/nfs/dbraw/zinc/89/97/53/523899753.db2.gz	YWMJPNUTUFPVCE-LEEXQRRLSA-N	0	2	470.551	2.348	40	30		JEEBLN
CCOc1cc(C=[NH+]Nc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)[n-]2)ccc1O	ZINC000020175756	555681959	/nfs/dbraw/zinc/68/19/59/555681959.db2.gz	WMGJSRZQPQQJKQ-AUEPDCJTSA-N	0	2	470.511	2.492	40	30		JEEBLN
Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)NC(O)=CSc2n[nH]c(N)n2)n1	ZINC000018077330	556284151	/nfs/dbraw/zinc/28/41/51/556284151.db2.gz	FRFFCDCFOYCSAB-UHFFFAOYSA-N	0	2	464.559	2.194	40	30		JEEBLN
Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccc(F)cc23)NC(O)=CSc2n[nH]c(N)n2)n1	ZINC000018088298	556285895	/nfs/dbraw/zinc/28/58/95/556285895.db2.gz	UBZVABPSTKSXLA-UHFFFAOYSA-N	0	2	482.549	2.333	40	30		JEEBLN
COc1cc(CN=Nc2nc3nonc3[nH]c2=NNc2ccc(C)cc2)cc(OC)c1OC	ZINC000408721699	570027014	/nfs/dbraw/zinc/02/70/14/570027014.db2.gz	XGGIWMDEJWQUKG-JJFYIABZSA-N	0	2	450.459	2.076	40	30		JEEBLN
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)C(=NNc2ccc(I)cc2)C1=O	ZINC000100530601	569763855	/nfs/dbraw/zinc/76/38/55/569763855.db2.gz	GAZUQYLJGWPKQI-XSFVSMFZSA-N	0	2	494.274	2.457	40	30		JEEBLN
CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N[NH+]=Cc3ccc(OC)cc3)[n-]2)cc1	ZINC000009695125	520053876	/nfs/dbraw/zinc/05/38/76/520053876.db2.gz	VABLXZHDDQLPIE-CIAFOILYSA-N	0	2	489.583	2.288	40	30		JEEBLN
COCCNC(=O)C[C@H]1S/C(=N\N=C\c2ccc(OCc3ccccc3)c(OC)c2)NC1=O	ZINC000009562292	523899728	/nfs/dbraw/zinc/89/97/28/523899728.db2.gz	YWMJPNUTUFPVCE-UMFTVLFGSA-N	0	2	470.551	2.348	40	30		JEEBLN
COCCNC(=O)CC1S/C(=N\N=C\c2ccc(OCc3ccccc3)c(OC)c2)NC1=O	ZINC000009562292	523899740	/nfs/dbraw/zinc/89/97/40/523899740.db2.gz	YWMJPNUTUFPVCE-UMFTVLFGSA-N	0	2	470.551	2.348	40	30		JEEBLN
NC(=O)CSc1nnc(NN=Cc2cc(Br)c(O)c(Br)c2)[nH]1	ZINC000020428742	526900989	/nfs/dbraw/zinc/90/09/89/526900989.db2.gz	ZIAFPECKBQINLR-CRKCGEKBSA-N	0	2	450.116	2.059	40	30		JEEBLN
O=C1N/C(=N\S(=O)(=O)c2ccc([N+](=O)[O-])cc2)S/C1=C/c1cc([N+](=O)[O-])ccc1O	ZINC000016429267	527042837	/nfs/dbraw/zinc/04/28/37/527042837.db2.gz	FQYZIJJVLCOAEU-RIYZIHGNSA-N	0	2	450.410	2.157	40	30		JEEBLN
N#Cc1cccc(NC(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C[NH+]2CCN(c3ncccn3)CC2)c1	ZINC000067870879	560050459	/nfs/dbraw/zinc/05/04/59/560050459.db2.gz	FEWQYKVMTUALGP-QNWVGRARSA-N	0	2	460.586	2.002	40	30	biogenic,in-vitro	JEEBLN
CCOC(=O)c1c(O)coc1Nc1cccc2c(Nc3occ(O)c3C(=O)OCC)cccc12	ZINC000001614033	553980523	/nfs/dbraw/zinc/98/05/23/553980523.db2.gz	ZPIXCZPVXBLPRS-UHFFFAOYSA-N	0	2	466.446	2.412	40	30		JEEBLN
CCOC(=O)c1c(O)coc1Nc1cccc2c(NC3=C(C(=O)OCC)C(=O)CO3)cccc12	ZINC000001614033	553980526	/nfs/dbraw/zinc/98/05/26/553980526.db2.gz	ZPIXCZPVXBLPRS-UHFFFAOYSA-N	0	2	466.446	2.412	40	30		JEEBLN
CCOC(=O)C1=C(Nc2cccc3c(NC4=C(C(=O)OCC)C(=O)CO4)cccc23)OCC1=O	ZINC000001614033	553980527	/nfs/dbraw/zinc/98/05/27/553980527.db2.gz	ZPIXCZPVXBLPRS-UHFFFAOYSA-N	0	2	466.446	2.412	40	30		JEEBLN
C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)s1	ZINC000222949411	569895234	/nfs/dbraw/zinc/89/52/34/569895234.db2.gz	CUUNJKLZPBKOSU-UHFFFAOYSA-N	0	2	456.571	2.098	40	30		JEEBLN
COc1nc(N=NCc2cc(Br)c(O)c(Br)c2)nc(N2CCOCC2)n1	ZINC000408718326	570026112	/nfs/dbraw/zinc/02/61/12/570026112.db2.gz	KDPSNOCLRPGKPX-QGMBQPNBSA-N	0	2	488.140	2.393	40	30		JEEBLN