smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc2c(c(Cl)c1Cl)C(=O)[C@](CC[N@@H+](C)CC(=O)[O-])(c1ccccc1)C2=O	ZINC000028571782	563059417	/nfs/dbraw/zinc/05/94/17/563059417.db2.gz	TUEGQSDTELQDFR-OAQYLSRUSA-N	0	1	436.291	3.726	1	10		IHCFMN
C[C@H](O)[C@H](C)OC(=O)[C@@H]1C[C@H]2c3cccc4c3c(cn4Cc3ccccc3)C[C@H]2N(C)C1	ZINC000029486616	563081366	/nfs/dbraw/zinc/08/13/66/563081366.db2.gz	QOTRYAMHCKKTQD-BFZYAMCYSA-N	0	1	432.564	3.962	1	10		IHCFMN
CCOC(=O)c1ccccc1-n1c(C)cc([C@H]2NC(=N)Nc3nc4ccccc4n32)c1C	ZINC000013122294	562984716	/nfs/dbraw/zinc/98/47/16/562984716.db2.gz	QHAIEBOURHDECY-NRFANRHFSA-N	0	1	428.496	3.717	3	10		IHCFMN
Cn1cc(-c2ccc(C(=O)NCc3ccc(N4CCN(C)CC4)cc3)c3occc32)cn1	ZINC000061930746	563150682	/nfs/dbraw/zinc/15/06/82/563150682.db2.gz	APQBEOIYFVLRJI-UHFFFAOYSA-N	0	1	429.524	3.515	3	10		IHCFMN
Cc1cccc(COc2cccc(/C=C3\C(=O)NN(C(=O)c4ccc(F)cc4)C3=O)c2)c1	ZINC000040939100	563113216	/nfs/dbraw/zinc/11/32/16/563113216.db2.gz	BNADTZLIYRXONR-HYARGMPZSA-N	0	1	430.435	3.810	1	10		IHCFMN
O=C1C=C(N2CCCCC2)[C@H](c2ccc(N3CCOCC3)cc2)N1c1ccc2nc[nH]c2c1	ZINC000096172359	563195717	/nfs/dbraw/zinc/19/57/17/563195717.db2.gz	ZGMJMJGEMCIZHE-SANMLTNESA-N	0	1	443.551	3.857	1	10		IHCFMN
O=S(=O)([N-]c1cccc(N2CCC([NH2+]Cc3ccncc3)CC2)c1)c1ccc(F)cc1	ZINC000012151582	527253437	/nfs/dbraw/zinc/25/34/37/527253437.db2.gz	UAYHOKQLAXIYIW-UHFFFAOYSA-N	0	1	440.544	3.780	1	10		IHCFMN
CN(C)c1ccc(C=C2CN(C)CC3C2=NC(=S)N[C@@H]3c2ccc(N(C)C)cc2)cc1	ZINC000059316072	563146556	/nfs/dbraw/zinc/14/65/56/563146556.db2.gz	RTMGHUMDCIUTIT-CMYVBNMBSA-N	0	1	433.625	3.621	1	10		IHCFMN
Cn1nccc1-c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)c2occc21	ZINC000061905483	563148389	/nfs/dbraw/zinc/14/83/89/563148389.db2.gz	KFWMRSAMIRYFME-UHFFFAOYSA-N	0	1	429.524	3.515	3	10		IHCFMN
O=C1C=C(N2CCCCC2)[C@@H](c2ccc(N3CCOCC3)cc2)N1c1ccc2nc[nH]c2c1	ZINC000096172358	563195708	/nfs/dbraw/zinc/19/57/08/563195708.db2.gz	ZGMJMJGEMCIZHE-AREMUKBSSA-N	0	1	443.551	3.857	1	10		IHCFMN
CN1CCN(c2ccc(CNC(=O)[C@@]3(C)Cc4c(nccc4-c4ccccc4)O3)cc2)CC1	ZINC000061907473	563148816	/nfs/dbraw/zinc/14/88/16/563148816.db2.gz	GZJRGZQGJNGISQ-HHHXNRCGSA-N	0	1	442.563	3.510	3	10		IHCFMN
CCc1nc(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)c(-c2ccc(F)cc2)[nH]1	ZINC000013641291	562998451	/nfs/dbraw/zinc/99/84/51/562998451.db2.gz	OMMKUERRSBSZNO-UHFFFAOYSA-N	0	1	427.505	3.963	1	10		IHCFMN
CN(C)CCNc1ccc(Cl)c2c1C(=O)c1c(NCCN(C)C)ccc(Cl)c1C2=O	ZINC000029406093	563079534	/nfs/dbraw/zinc/07/95/34/563079534.db2.gz	VMYJDMNGCFGRKM-UHFFFAOYSA-N	0	1	449.382	3.716	1	10		IHCFMN
Nc1ccc(NC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2-c2ccc(O)c(O)c2)cc1	ZINC000029038523	563071794	/nfs/dbraw/zinc/07/17/94/563071794.db2.gz	CCYIBLDQZPCIJL-UHFFFAOYSA-N	0	1	427.420	3.926	1	10		IHCFMN
C[C@H](O)[C@H](C)OC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4Cc3ccccc3)C[C@@H]2N(C)C1	ZINC000040676431	563105921	/nfs/dbraw/zinc/10/59/21/563105921.db2.gz	QOTRYAMHCKKTQD-APODVTEOSA-N	0	1	432.564	3.962	1	10		IHCFMN
COc1ccc(C(=O)N2NC(=O)/C(=C\c3cccc(OCc4cccc(C)c4)c3)C2=O)cc1	ZINC000040940419	563113470	/nfs/dbraw/zinc/11/34/70/563113470.db2.gz	ILUGTAZEWRAJIX-HZHRSRAPSA-N	0	1	442.471	3.680	1	10		IHCFMN
O=C(CCCc1ccc([N+](=O)[O-])cn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1	ZINC000058591008	563145430	/nfs/dbraw/zinc/14/54/30/563145430.db2.gz	JBNJOCVZGFEDOT-UHFFFAOYSA-N	0	1	426.256	3.615	1	10		IHCFMN
O=C1NC(=O)C(=Cc2ccc(OCCn3c4ccccc4c4ccccc43)cc2)C(=O)N1	ZINC000040954287	563114457	/nfs/dbraw/zinc/11/44/57/563114457.db2.gz	IYSVOOIEEJTSBR-UHFFFAOYSA-N	0	1	425.444	3.623	1	10		IHCFMN
COc1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1	ZINC000064541000	563155341	/nfs/dbraw/zinc/15/53/41/563155341.db2.gz	XZFIFPBHHNPPKV-UHFFFAOYSA-N	0	1	441.397	3.791	1	10		IHCFMN
O=C(c1ccncn1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cnco2)cc1	ZINC000038561311	563098045	/nfs/dbraw/zinc/09/80/45/563098045.db2.gz	GAOKHIDHUOBEGG-UHFFFAOYSA-N	0	1	440.868	3.817	1	10		IHCFMN
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OCCCCCCO[N+](=O)[O-])cc(O)c12	ZINC000096273322	563196820	/nfs/dbraw/zinc/19/68/20/563196820.db2.gz	FLDSJZRFTQZMMV-UHFFFAOYSA-N	0	1	431.397	3.724	1	10		IHCFMN
CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccccc1)CCc1cc(O)c(O)c(O)c1-2	ZINC000001628471	562923336	/nfs/dbraw/zinc/92/33/36/562923336.db2.gz	PIDLHEGBDOTGSP-KRWDZBQOSA-N	0	1	435.501	3.970	1	10		IHCFMN
Cc1nc(-c2ccc(F)cc2F)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)[nH]1	ZINC000029130654	563075622	/nfs/dbraw/zinc/07/56/22/563075622.db2.gz	PEMKWXLFTIDUIW-UHFFFAOYSA-N	0	1	431.468	3.849	1	10		IHCFMN
COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2ccc(-c3ccccc3OC)n2n1	ZINC000095573211	563184918	/nfs/dbraw/zinc/18/49/18/563184918.db2.gz	ULRZTRJMWCFCFL-UHFFFAOYSA-N	0	1	444.539	3.909	1	10		IHCFMN
CN1CCN(c2ccc(CNC(=O)[C@]3(C)Cc4c(nccc4-c4ccccc4)O3)cc2)CC1	ZINC000061907474	563148798	/nfs/dbraw/zinc/14/87/98/563148798.db2.gz	GZJRGZQGJNGISQ-MHZLTWQESA-N	0	1	442.563	3.510	3	10		IHCFMN
CCOC(=O)c1ccccc1-n1c(C)cc([C@@H]2NC(=N)Nc3nc4ccccc4n32)c1C	ZINC000013122293	562984720	/nfs/dbraw/zinc/98/47/20/562984720.db2.gz	QHAIEBOURHDECY-OAQYLSRUSA-N	0	1	428.496	3.717	3	10		IHCFMN
O=C(NCc1ccc(N2CCN(Cc3ccccc3)CC2)c(F)c1)c1ccc([N+](=O)[O-])o1	ZINC000028530829	563057545	/nfs/dbraw/zinc/05/75/45/563057545.db2.gz	GPXTYYHYFQWXFK-UHFFFAOYSA-N	0	1	438.459	3.579	1	10		IHCFMN
Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4[N+](=O)[O-])C3=O)c2)c1	ZINC000040938544	563113242	/nfs/dbraw/zinc/11/32/42/563113242.db2.gz	IQJYAXUFAAVGIR-XSFVSMFZSA-N	0	1	429.432	3.944	1	10		IHCFMN
COc1cc(Nc2c3ccccc3nc3c(C(N)=O)cccc32)ccc1NS(C)(=O)=O	ZINC000026935779	563037913	/nfs/dbraw/zinc/03/79/13/563037913.db2.gz	VOPGXMXBUYZKQM-UHFFFAOYSA-N	0	1	436.493	3.611	1	10		IHCFMN
COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CC[N@@H+](C)CC(=O)[O-])(c1ccccc1)C2=O	ZINC000028571783	563059407	/nfs/dbraw/zinc/05/94/07/563059407.db2.gz	TUEGQSDTELQDFR-NRFANRHFSA-N	0	1	436.291	3.726	1	10		IHCFMN
CN(C)CCNc1ccc(Cl)c2c1C(=O)c1c(Cl)ccc(NCCN(C)C)c1C2=O	ZINC000029406099	563079549	/nfs/dbraw/zinc/07/95/49/563079549.db2.gz	VAXHXNLYZPMCOH-UHFFFAOYSA-N	0	1	449.382	3.716	1	10		IHCFMN
Cc1ccc2c(cccc2N2CCN(CCc3c(F)ccc4c3ccc(=O)n4C)CC2)n1	ZINC000064559843	563156063	/nfs/dbraw/zinc/15/60/63/563156063.db2.gz	ATIOXJJZTVLJHG-UHFFFAOYSA-N	0	1	430.527	3.899	1	10		IHCFMN
CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc(OC)cc4)CC3)ccc2[nH]1	ZINC000045244946	563126307	/nfs/dbraw/zinc/12/63/07/563126307.db2.gz	AWAQTFZDZQIWSM-UHFFFAOYSA-N	0	1	437.540	3.944	1	10	in-vitro	IHCFMN
CN(C)c1ccc(C=C2CN(C)CC3C2=NC(=S)N[C@H]3c2ccc(N(C)C)cc2)cc1	ZINC000059316070	563146542	/nfs/dbraw/zinc/14/65/42/563146542.db2.gz	RTMGHUMDCIUTIT-YHSGTQGLSA-N	0	1	433.625	3.621	1	10		IHCFMN