smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1ccc(N=C2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])S2)cc1	ZINC000408760654	570036754	/nfs/dbraw/zinc/03/67/54/570036754.db2.gz	CLVGAJAJOYQROU-BQGMYUGNSA-N	-2	3	450.545	3.048	40	30		JGEBHL
O=S(=O)([O-])CCCn1c2ccccc2s/c1=N\N=C\c1cc(Br)ccc1[O-]	ZINC000003102834	194225909	/nfs/dbraw/zinc/22/59/09/194225909.db2.gz	IJJRXLJPSOGMCD-QPCLUCCGSA-N	-2	3	470.370	3.384	40	30		JGEBHL
C/C(=N\[O-])c1ccc2c(c1)OCCOCCOc1cc(/C(C)=N/[O-])ccc1OCCOCCO2	ZINC000101852055	569806351	/nfs/dbraw/zinc/80/63/51/569806351.db2.gz	VNCAVRVHPCEEBJ-RPCRKUJJSA-N	-2	3	474.510	3.345	40	30		JGEBHL
CCc1ccc(N=C2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])S2)cc1	ZINC000408760655	570036759	/nfs/dbraw/zinc/03/67/59/570036759.db2.gz	CLVGAJAJOYQROU-WISAJEAXSA-N	-2	3	450.545	3.048	40	30		JGEBHL
C#CCOc1c(I)cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])cc1OC	ZINC000408631591	569983107	/nfs/dbraw/zinc/98/31/07/569983107.db2.gz	KOADQYLJRZMPAW-LCYFTJDESA-N	-2	3	485.303	3.210	40	30		JGEBHL
C=CCN1C(=O)/C(=C/c2cc(OCC)c([O-])c(Br)c2Br)C(=O)[N-]C1=S	ZINC000408903492	570069973	/nfs/dbraw/zinc/06/99/73/570069973.db2.gz	YOZVUAPOTVOWKP-RMKNXTFCSA-N	-2	3	490.173	3.129	40	30		JGEBHL
C/C(=N\[O-])c1ccc2c(c1)OCCOCCOc1ccc(/C(C)=N/[O-])cc1OCCOCCO2	ZINC000101660567	569802655	/nfs/dbraw/zinc/80/26/55/569802655.db2.gz	SZZZEBJVVGKPAC-RPCRKUJJSA-N	-2	3	474.510	3.345	40	30		JGEBHL
CN(C)c1nc([N-]N=Cc2ccc(-c3ccccc3C(=O)[O-])o2)nc(NCc2ccccc2)n1	ZINC000408718431	570026026	/nfs/dbraw/zinc/02/60/26/570026026.db2.gz	NTBAKSDTAAZBMH-CVKSISIWSA-N	-2	3	457.494	3.376	40	30		JGEBHL
O=C([O-])c1ccccc1-c1ccc(C=NN=c2[n-]c3nonc3nc2Nc2ccc(F)cc2)o1	ZINC000408720682	570026559	/nfs/dbraw/zinc/02/65/59/570026559.db2.gz	CBWRQDPGMWYEIN-MYKKPKGFSA-N	-2	3	459.397	3.144	40	30		JGEBHL
N=C(NN=Cc1c([O-])ccc2ccccc21)S[C@@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000003022681	526825408	/nfs/dbraw/zinc/82/54/08/526825408.db2.gz	GWKOYYOMMPRSTK-QZUPYORJSA-N	-2	3	462.487	3.167	40	30		JGEBHL
Cc1ncc(CO)c(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])c1[O-]	ZINC000025388372	556211483	/nfs/dbraw/zinc/21/14/83/556211483.db2.gz	PCUVDBISTCLDSF-AUEPDCJTSA-N	-2	3	491.913	3.396	40	30		JGEBHL
COc1cc(C=Nn2cnnc2N=NCc2cc(Cl)c([O-])c(OC)c2)cc(Cl)c1[O-]	ZINC000016195042	521996272	/nfs/dbraw/zinc/99/62/72/521996272.db2.gz	HEPRDHVGRMPUIJ-LOBYUAABSA-N	-2	3	451.270	3.342	40	30		JGEBHL
[O-]c1cccnc1/N=C/c1cc(I)cc(I)c1[O-]	ZINC000015134989	526375203	/nfs/dbraw/zinc/37/52/03/526375203.db2.gz	MJRHIRGZFARFPE-OMCISZLKSA-N	-2	3	466.016	3.453	40	30		JGEBHL
O=C(CSc1nnc(NN=Cc2cc(Br)ccc2[O-])[n-]1)Nc1ccc2c(c1)OCO2	ZINC000020494084	527048938	/nfs/dbraw/zinc/04/89/38/527048938.db2.gz	NCECMHKIZKTJMB-IFRROFPPSA-N	-2	3	491.327	3.178	40	30		JGEBHL
COc1cc(CN=Nc2n[n-]c(SCC(=O)Nc3ccccc3Cl)n2)c([N+](=O)[O-])cc1[O-]	ZINC000020228005	555718777	/nfs/dbraw/zinc/71/87/77/555718777.db2.gz	VWRAELRVIMQKPB-DNTJNYDQSA-N	-2	3	477.890	3.257	40	30		JGEBHL
CN(C)c1nc([N-]N=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)nc(NCc2ccccc2)n1	ZINC000408718226	570026074	/nfs/dbraw/zinc/02/60/74/570026074.db2.gz	CRFCFTVDRUIWSS-CVKSISIWSA-N	-2	3	457.494	3.376	40	30		JGEBHL
N=C(NN=Cc1c([O-])ccc2ccccc21)S[C@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000013475847	555402857	/nfs/dbraw/zinc/40/28/57/555402857.db2.gz	GWKOYYOMMPRSTK-BPDXMKQKSA-N	-2	3	462.487	3.167	40	30		JGEBHL
C/C(=N\c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21)c1cc2ccccc2oc1=O	ZINC000016137279	518472333	/nfs/dbraw/zinc/47/23/33/518472333.db2.gz	JLAMMLNNJYBZKC-SSDVNMTOSA-N	-3	3	489.483	3.286	40	30		JGEBHL