smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc2c(c(=O)[nH]1)C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000001532932	562922456	/nfs/dbraw/zinc/92/24/56/562922456.db2.gz	XQZVRAWIARJOCJ-HZMBPMFUSA-N	-2	1	444.448	0.096	1	0		ICAFML
Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1	ZINC000001539228	562922539	/nfs/dbraw/zinc/92/25/39/562922539.db2.gz	GCOANCQEKIHPTN-LBPRGKRZSA-N	-2	1	449.489	0.707	1	0		ICAFML
Nc1nc(N)c(SCCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s2)c(=O)[nH]1	ZINC000001539235	562922641	/nfs/dbraw/zinc/92/26/41/562922641.db2.gz	ZZZQDZDFSDBALW-QMMMGPOBSA-N	-2	1	441.491	0.378	1	0		ICAFML
Nc1nc(N)c(SCCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1	ZINC000001539236	562922672	/nfs/dbraw/zinc/92/26/72/562922672.db2.gz	YWGRCFRASVBSOU-NSHDSACASA-N	-2	1	435.462	0.317	1	0		ICAFML
O=C([O-])COc1ccc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)cc1OCC(=O)[O-]	ZINC000001543059	562922726	/nfs/dbraw/zinc/92/27/26/562922726.db2.gz	NCPUFPHVKAPNOO-UHFFFAOYSA-N	-2	1	448.453	0.933	1	0		ICAFML
Nc1ncnc2c1ncn2CCCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O	ZINC000013543303	562992677	/nfs/dbraw/zinc/99/26/77/562992677.db2.gz	NZUSGYFYFSDAPX-UHFFFAOYSA-N	-3	1	447.174	0.532	1	0		ICAFML
Nc1ncnc2c1ncn2CCCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000013543303	562992675	/nfs/dbraw/zinc/99/26/75/562992675.db2.gz	NZUSGYFYFSDAPX-UHFFFAOYSA-N	-3	1	447.174	0.532	1	0		ICAFML
Nc1nc2occ(CNCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(N)n1	ZINC000013603570	562997042	/nfs/dbraw/zinc/99/70/42/562997042.db2.gz	KJKYBYBHOJCFEZ-ZDUSSCGKSA-N	-2	1	442.432	0.725	1	0		ICAFML
Nc1nc2c(c(=O)[nH]1)C[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000013883241	563013693	/nfs/dbraw/zinc/01/36/93/563013693.db2.gz	XQZVRAWIARJOCJ-QMTHXVAHSA-N	-2	1	444.448	0.096	1	0		ICAFML
Nc1nc2c(c(=O)[nH]1)C[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000013883242	563013702	/nfs/dbraw/zinc/01/37/02/563013702.db2.gz	XQZVRAWIARJOCJ-IINYFYTJSA-N	-2	1	444.448	0.096	1	0		ICAFML
O=C([O-])COc1ccc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)c(OCC(=O)[O-])c1	ZINC000026576364	563033731	/nfs/dbraw/zinc/03/37/31/563033731.db2.gz	MCZZOXXYRZWEDC-UHFFFAOYSA-N	-2	1	448.453	0.933	1	0		ICAFML
O=C([O-])COc1ccc(C(=O)CNC(=O)c2cc3c(s2)CNC3)cc1OCC(=O)[O-]	ZINC000026576690	563033714	/nfs/dbraw/zinc/03/37/14/563033714.db2.gz	FFLJSYCDEKUGAR-UHFFFAOYSA-N	-2	1	434.426	0.891	1	0		ICAFML
O=C([O-])COc1cnc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)cc1OCC(=O)[O-]	ZINC000026577785	563033915	/nfs/dbraw/zinc/03/39/15/563033915.db2.gz	LMECSRGVSCMHBF-UHFFFAOYSA-N	-2	1	449.441	0.328	1	0		ICAFML
O=C([O-])COc1cc(OCC(=O)[O-])cc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)c1	ZINC000026578018	563033920	/nfs/dbraw/zinc/03/39/20/563033920.db2.gz	BNUZSVYMVLGJGL-UHFFFAOYSA-N	-2	1	448.453	0.933	1	0		ICAFML
C[C@H](O)[C@H](NC[P@](=O)([O-])O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026664930	563035115	/nfs/dbraw/zinc/03/51/15/563035115.db2.gz	RWIYSIKEXVLOCD-KKXDTOCCSA-N	-2	1	436.401	0.940	1	0		ICAFML
Nc1nc2c(c(=O)[nH]1)C[C@@H](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000027083004	563039125	/nfs/dbraw/zinc/03/91/25/563039125.db2.gz	RPRBLFOFJVUMAP-BXUZGUMPSA-N	-2	1	429.433	0.227	1	0		ICAFML
Nc1nc2c(c(=O)[nH]1)C[C@H](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000027083011	563039089	/nfs/dbraw/zinc/03/90/89/563039089.db2.gz	RPRBLFOFJVUMAP-SMDDNHRTSA-N	-2	1	429.433	0.227	1	0		ICAFML
Nc1nc(N)c2cc(NCc3ccc(C(=O)[N-]C(=O)[C@H](N)CCC(=O)[O-])cc3)cnc2n1	ZINC000029224646	563076926	/nfs/dbraw/zinc/07/69/26/563076926.db2.gz	ULAKSKJGSNQDHB-CQSZACIVSA-N	-2	1	438.448	0.250	1	0		ICAFML
Nc1nc2c(c(=O)[n-]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2	ZINC000029321038	563077821	/nfs/dbraw/zinc/07/78/21/563077821.db2.gz	HLQVKHILGYCUSU-OCCSQVGLSA-N	-3	1	444.448	0.651	1	0		ICAFML
Nc1nc2c(c(=O)[n-]1)N[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2	ZINC000029321044	563077831	/nfs/dbraw/zinc/07/78/31/563077831.db2.gz	HLQVKHILGYCUSU-JSGCOSHPSA-N	-3	1	444.448	0.651	1	0		ICAFML
Nc1nc2c(c(=O)[n-]1)N[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2	ZINC000029321048	563077781	/nfs/dbraw/zinc/07/77/81/563077781.db2.gz	HLQVKHILGYCUSU-TZMCWYRMSA-N	-3	1	444.448	0.651	1	0		ICAFML
Nc1nc2c(c(=O)[n-]1)N[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2	ZINC000029321053	563077824	/nfs/dbraw/zinc/07/78/24/563077824.db2.gz	HLQVKHILGYCUSU-GXTWGEPZSA-N	-3	1	444.448	0.651	1	0		ICAFML
C[C@H](NC(=O)CCCCCOP(=O)([O-])[O-])[P@](=O)([O-])C[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000029396381	563079195	/nfs/dbraw/zinc/07/91/95/563079195.db2.gz	BZZAOAFSOANLEC-GHMZBOCLSA-N	-5	1	447.314	0.954	1	0		ICAFML
Nc1nc2c(c(=O)[nH]1)C[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000031417626	563083315	/nfs/dbraw/zinc/08/33/15/563083315.db2.gz	XQZVRAWIARJOCJ-YGRLFVJLSA-N	-2	1	444.448	0.096	1	0		ICAFML
Nc1ccn([C@@H]2C=C[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)C2)c(=O)n1	ZINC000036152426	563091339	/nfs/dbraw/zinc/09/13/39/563091339.db2.gz	ZXTSEKNVNNDUKY-JGVFFNPUSA-N	-3	1	447.170	0.286	1	0		ICAFML
Nc1ccn([C@@H]2C=C[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)C2)c(=O)n1	ZINC000036152426	563091338	/nfs/dbraw/zinc/09/13/38/563091338.db2.gz	ZXTSEKNVNNDUKY-JGVFFNPUSA-N	-3	1	447.170	0.286	1	0		ICAFML
Nc1nc(N)c2c(n1)CC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2	ZINC000040917430	563111502	/nfs/dbraw/zinc/11/15/02/563111502.db2.gz	NJZPEYYRVZHUEO-JSGCOSHPSA-N	-2	1	443.464	0.528	1	0		ICAFML
Nc1nc(N)c2c(n1)CC[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2	ZINC000040917432	563111494	/nfs/dbraw/zinc/11/14/94/563111494.db2.gz	NJZPEYYRVZHUEO-GXTWGEPZSA-N	-2	1	443.464	0.528	1	0		ICAFML
Nc1nc(N)c2c(n1)CC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2	ZINC000040917434	563111546	/nfs/dbraw/zinc/11/15/46/563111546.db2.gz	NJZPEYYRVZHUEO-OCCSQVGLSA-N	-2	1	443.464	0.528	1	0		ICAFML
Nc1nc(N)c2c(n1)CC[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2	ZINC000040917436	563111482	/nfs/dbraw/zinc/11/14/82/563111482.db2.gz	NJZPEYYRVZHUEO-TZMCWYRMSA-N	-2	1	443.464	0.528	1	0		ICAFML
Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N[C@@H](Cc2ccccc2)C(=O)[O-])n1	ZINC000040939536	563113305	/nfs/dbraw/zinc/11/33/05/563113305.db2.gz	CBLGZXFCZMHUJO-LBPRGKRZSA-N	-3	1	436.365	0.668	1	0		ICAFML
Nc1nc2c(ncn2CCOC[P@](=O)([O-])O)c(N[C@@H](Cc2ccccc2)C(=O)[O-])n1	ZINC000040939536	563113303	/nfs/dbraw/zinc/11/33/03/563113303.db2.gz	CBLGZXFCZMHUJO-LBPRGKRZSA-N	-2	1	436.365	0.668	1	0		ICAFML
Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N[C@H](Cc2ccccc2)C(=O)[O-])n1	ZINC000040939538	563113368	/nfs/dbraw/zinc/11/33/68/563113368.db2.gz	CBLGZXFCZMHUJO-GFCCVEGCSA-N	-3	1	436.365	0.668	1	0		ICAFML
Nc1nc2c(ncn2CCOC[P@](=O)([O-])O)c(N[C@H](Cc2ccccc2)C(=O)[O-])n1	ZINC000040939538	563113367	/nfs/dbraw/zinc/11/33/67/563113367.db2.gz	CBLGZXFCZMHUJO-GFCCVEGCSA-N	-2	1	436.365	0.668	1	0		ICAFML
O=c1ccn(CCCCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000045288680	563128629	/nfs/dbraw/zinc/12/86/29/563128629.db2.gz	QNCWJADBBBISGT-UHFFFAOYSA-N	-3	1	438.159	0.050	1	0		ICAFML
O=c1ccn(CCCCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)c(=O)[nH]1	ZINC000045288680	563128628	/nfs/dbraw/zinc/12/86/28/563128628.db2.gz	QNCWJADBBBISGT-UHFFFAOYSA-N	-3	1	438.159	0.050	1	0		ICAFML
C[C@H](NC(=O)CCCCCOP(=O)([O-])[O-])[P@](=O)([O-])C[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000058541160	563144261	/nfs/dbraw/zinc/14/42/61/563144261.db2.gz	BZZAOAFSOANLEC-MNOVXSKESA-N	-5	1	447.314	0.954	1	0		ICAFML
Cn1c2ccc(S(=O)(=O)[N-]c3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2c(=O)n(C)c1=O	ZINC000009675800	562975303	/nfs/dbraw/zinc/97/53/03/562975303.db2.gz	GWEWBNCJANBPIC-UHFFFAOYSA-N	-3	1	433.398	0.434	3	0		ICAFML