smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[n-][nH]c(=O)c1N=Nc1ccc(NC(=O)c2ccc(N=Nc3c(C)[n-][nH]c3=O)cc2)cc1	ZINC000012413083	520901342	/nfs/dbraw/zinc/90/13/42/520901342.db2.gz	DSOVEEAQOOFSLJ-UHFFFAOYSA-N	-2	0	445.443	1.486	50	30		IDEARL
COc1ccccc1N1C(=O)C(=NNc2ccc(S(=O)(=O)[O-])cc2)C(=O)[N-]C1=S	ZINC000016309579	556599165	/nfs/dbraw/zinc/59/91/65/556599165.db2.gz	OQIBHKZPNUFRPQ-ZHZULCJRSA-N	-2	0	434.455	1.998	50	30		IDEARL
C=CCN1C(=O)[N-]C(=O)/C(=C\c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C1=O	ZINC000033349142	557122309	/nfs/dbraw/zinc/12/23/09/557122309.db2.gz	WTOGCOKBIJZSSF-BJMVGYQFSA-N	-2	0	439.218	1.569	50	30		IDEARL
N#Cc1c([O-])n([N-]S(=O)(=O)c2ccccc2)c(=O)c(C#N)c1-c1ccc([N+](=O)[O-])cc1	ZINC000001650949	562923859	/nfs/dbraw/zinc/92/38/59/562923859.db2.gz	QLTDCWRKCNVDTI-UHFFFAOYSA-N	-2	0	437.393	1.805	50	30		IDEARL
C=CCOC(=O)N=C([N-]C(=O)OCC=C)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000036426149	518969367	/nfs/dbraw/zinc/96/93/67/518969367.db2.gz	GVBDFTCLBMDVGM-ZDUSSCGKSA-N	-2	0	442.469	1.925	50	30		IDEARL
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc3C2=O)cc1	ZINC000012880996	523424263	/nfs/dbraw/zinc/42/42/63/523424263.db2.gz	KUCDSPHBCLBMJW-PKXKBNNOSA-N	-2	0	441.392	1.734	50	30	biogenic	IDEARL
COC(=O)Nc1ccc(S(=O)(=O)[N-]NC(=O)c2c([O-])c3ccccc3[nH]c2=O)cc1	ZINC000018100301	556683930	/nfs/dbraw/zinc/68/39/30/556683930.db2.gz	RJRPTFKTFRVYSG-UHFFFAOYSA-N	-2	0	432.414	1.610	50	30		IDEARL
CC[C@H](CO)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@H](CC)CO	ZINC000097944604	557177795	/nfs/dbraw/zinc/17/77/95/557177795.db2.gz	MDZQPNRDHKJTOS-HTQZYQBOSA-N	-2	0	432.308	1.302	50	30		IDEARL
C=CCN1C(=O)[N-]C(=O)/C(=C/c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C1=O	ZINC000002154432	568834645	/nfs/dbraw/zinc/83/46/45/568834645.db2.gz	WTOGCOKBIJZSSF-YHYXMXQVSA-N	-2	0	439.218	1.569	50	30		IDEARL
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc3C2=O)c1	ZINC000012886330	525767372	/nfs/dbraw/zinc/76/73/72/525767372.db2.gz	CUIBCHATVOAXOF-PKXKBNNOSA-N	-2	0	441.392	1.734	50	30	biogenic	IDEARL
O=S(=O)([O-])c1ccc(O)c(/C=N/CC/N=C/c2cc(S(=O)(=O)[O-])ccc2O)c1	ZINC000039715710	527260884	/nfs/dbraw/zinc/26/08/84/527260884.db2.gz	DGXBATIUPOGBES-BEQMOXJMSA-N	-2	0	428.444	1.129	50	30		IDEARL
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-]	ZINC000004097471	562941720	/nfs/dbraw/zinc/94/17/20/562941720.db2.gz	BGSOJVFOEQLVMH-VWUMJDOOSA-N	-2	0	442.445	1.899	50	30	in-man	IDEARL
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(C(=O)[O-])c(O)c2)c1=O	ZINC000100006083	568839344	/nfs/dbraw/zinc/83/93/44/568839344.db2.gz	BDXBCSOHLCGHQG-XSFVSMFZSA-N	-2	0	428.386	1.257	50	30		IDEARL
CC[C@H](CO)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@@H](CC)CO	ZINC000097944603	557177708	/nfs/dbraw/zinc/17/77/08/557177708.db2.gz	MDZQPNRDHKJTOS-OCAPTIKFSA-N	-2	0	432.308	1.302	50	30		IDEARL
O=C([O-])[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21	ZINC000100326746	557257734	/nfs/dbraw/zinc/25/77/34/557257734.db2.gz	QWNLVFJAYZOLCD-JKIFEVAISA-N	-2	0	436.807	1.835	50	30		IDEARL
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(S(=O)(=O)[O-])cc2)c1=O	ZINC000100005677	557236895	/nfs/dbraw/zinc/23/68/95/557236895.db2.gz	PZMLNCQDHHDMLD-XMHGGMMESA-N	-2	0	448.442	1.100	50	30		IDEARL
O=C([O-])[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	ZINC000100326752	557257717	/nfs/dbraw/zinc/25/77/17/557257717.db2.gz	QWNLVFJAYZOLCD-CKEIUWERSA-N	-2	0	436.807	1.835	50	30		IDEARL
CC[C@@H](CO)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@@H](CC)CO	ZINC000097944602	556815043	/nfs/dbraw/zinc/81/50/43/556815043.db2.gz	MDZQPNRDHKJTOS-YUMQZZPRSA-N	-2	0	432.308	1.302	50	30		IDEARL
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-]	ZINC000004097473	562941722	/nfs/dbraw/zinc/94/17/22/562941722.db2.gz	JDOZJEUDSLGTLU-VWUMJDOOSA-N	-2	0	440.429	1.675	50	30	in-man	IDEARL
O=C([O-])[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21	ZINC000100326743	557257743	/nfs/dbraw/zinc/25/77/43/557257743.db2.gz	QWNLVFJAYZOLCD-GRDNDAEWSA-N	-2	0	436.807	1.835	50	30		IDEARL
COc1ccc(Cc2n[n-]c(N/N=C/c3cc([N+](=O)[O-])ccc3[O-])nc2=O)cc1OC	ZINC000008404284	569463992	/nfs/dbraw/zinc/46/39/92/569463992.db2.gz	ZSZQEBFFMBNYID-KEBDBYFISA-N	-2	0	426.389	1.833	50	30		IDEARL
COCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]CCCOC	ZINC000097944601	556815116	/nfs/dbraw/zinc/81/51/16/556815116.db2.gz	HUZDEPRHCYXSLJ-UHFFFAOYSA-N	-2	0	432.308	1.833	50	30		IDEARL
O=C([O-])[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	ZINC000100326748	557257776	/nfs/dbraw/zinc/25/77/76/557257776.db2.gz	QWNLVFJAYZOLCD-JJRVBVJISA-N	-2	0	436.807	1.835	50	30		IDEARL
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-]	ZINC000245204913	557594867	/nfs/dbraw/zinc/59/48/67/557594867.db2.gz	JDOZJEUDSLGTLU-FFICGRQZSA-N	-2	0	440.429	1.675	50	30		IDEARL
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-]	ZINC000253617990	557595209	/nfs/dbraw/zinc/59/52/09/557595209.db2.gz	JDOZJEUDSLGTLU-DLQWHNFBSA-N	-2	0	440.429	1.675	50	30		IDEARL
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(S(=O)(=O)[O-])cc2)c1=O	ZINC000012275789	527110443	/nfs/dbraw/zinc/11/04/43/527110443.db2.gz	PZMLNCQDHHDMLD-RGEXLXHISA-N	-2	0	448.442	1.100	50	30		IDEARL
N#Cc1cn(CCCCCCCCCCCCn2cc(C#N)c(=O)[n-]c2=O)c(=O)[n-]c1=O	ZINC000008431366	569289632	/nfs/dbraw/zinc/28/96/32/569289632.db2.gz	GADDJUUFYOMZSO-UHFFFAOYSA-N	-2	0	440.504	1.731	50	30		IDEARL