smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CSCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccc(F)c2)n1	ZINC000005440592	291327908	/nfs/dbraw/zinc/32/79/08/291327908.db2.gz	MJZXFBKVYORFNF-ILRDRHFLSA-N	-1	0	448.476	1.163	10	0	biogenic	IDAERM
Cc1cccc(C(=O)Nc2cnc(N3CCN(CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)c1	ZINC000064979051	556532995	/nfs/dbraw/zinc/53/29/95/556532995.db2.gz	QMPVEBCHPUJOGC-UHFFFAOYSA-N	-1	0	439.516	1.987	10	0		IDAERM
Cc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc5c(c4)OCCO5)c(=O)c2=3)cc1F	ZINC000101352899	557274936	/nfs/dbraw/zinc/27/49/36/557274936.db2.gz	AATJWUHNISYCNY-RBUKOAKNSA-N	-1	0	439.403	1.837	10	0		IDAERM
O=C([O-])[C@H]1CCCN(C(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)C1	ZINC000058827938	569588202	/nfs/dbraw/zinc/58/82/02/569588202.db2.gz	VFNNOAZYPSZQCP-ZWKOTPCHSA-N	-1	0	427.501	1.601	10	0		IDAERM
O=C([O-])C1CCN(C(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)CC1	ZINC000058827929	569588242	/nfs/dbraw/zinc/58/82/42/569588242.db2.gz	VJQVPUMSTXEYBY-GOSISDBHSA-N	-1	0	427.501	1.601	10	0		IDAERM
O=C([O-])C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	ZINC000077273222	568785060	/nfs/dbraw/zinc/78/50/60/568785060.db2.gz	ONCAVQWGAJQDNB-LZXPERKUSA-N	-1	0	428.580	1.359	10	0	in-vitro	IDAERM
O=S(=O)(c1ccc2c(c1)S(=O)(=O)[N-]C(c1ccc3c(c1)OCO3)=N2)N1CCCCC1	ZINC000015682388	568807110	/nfs/dbraw/zinc/80/71/10/568807110.db2.gz	IOWJCFJGHGKJMB-UHFFFAOYSA-N	-1	0	449.510	1.960	10	0		IDAERM
O=C(COCc1nc2ccccc2s1)N1CCC(n2nnc3c2c(=O)[nH][n-]c3=O)CC1	ZINC000040155297	569493894	/nfs/dbraw/zinc/49/38/94/569493894.db2.gz	NPOSHJWSXYJNST-UHFFFAOYSA-N	-1	0	441.473	1.623	10	0		IDAERM
CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3cccc(C(=O)[O-])c3)ccc21	ZINC000020233248	519632611	/nfs/dbraw/zinc/63/26/11/519632611.db2.gz	XKBZHQFHOKFLSF-UHFFFAOYSA-N	-1	0	431.470	1.601	10	0		IDAERM
CCCCCOC(=O)[N-]c1nc(=O)n([C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1F	ZINC000022056624	520231099	/nfs/dbraw/zinc/23/10/99/520231099.db2.gz	WMJHGZFQHPCWQZ-PMKSDBMWSA-N	-1	0	443.428	1.902	10	0		IDAERM
O=C([O-])[C@@H]1CCCN(C(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)C1	ZINC000058827948	569588220	/nfs/dbraw/zinc/58/82/20/569588220.db2.gz	VFNNOAZYPSZQCP-MSOLQXFVSA-N	-1	0	427.501	1.601	10	0		IDAERM
Cc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc5c(c4)OCCO5)c(=O)c2=3)cc1F	ZINC000101352900	557274930	/nfs/dbraw/zinc/27/49/30/557274930.db2.gz	AATJWUHNISYCNY-OALUTQOASA-N	-1	0	439.403	1.837	10	0		IDAERM
CC1(C)N[C@@H]2N(c3ccccc3[C@@]2(O)C[C@@H](C(=O)[O-])n2cnc3ccccc3c2=O)C1=O	ZINC000031160047	291321153	/nfs/dbraw/zinc/32/11/53/291321153.db2.gz	BMFPATPGMGPSGR-WGGBDISSSA-N	-1	0	434.452	1.355	10	0	biogenic	IDAERM
O=C([O-])C[C@@H]1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1CC[NH+]1CCC(C(=O)[O-])CC1	ZINC000020462874	527630685	/nfs/dbraw/zinc/63/06/85/527630685.db2.gz	FTRYIDVLAUSVMQ-ROUUACIJSA-N	-1	0	438.546	1.975	10	0		IDAERM
O=C([O-])CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000725241093	557133308	/nfs/dbraw/zinc/13/33/08/557133308.db2.gz	WTZANGUVWCJMNV-WOJBJXKFSA-N	-1	0	445.493	1.870	10	0		IDAERM
Nc1nc(N)c2c([nH+]1)CC[C@@H]2CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001535479	562922560	/nfs/dbraw/zinc/92/25/60/562922560.db2.gz	DSEABRSLDYUZCE-WFASDCNBSA-N	-1	0	427.461	1.351	10	0		IDAERM
Nc1nc(N)c2c([nH+]1)CC[C@H]2CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000003789073	562938053	/nfs/dbraw/zinc/93/80/53/562938053.db2.gz	DSEABRSLDYUZCE-DOMZBBRYSA-N	-1	0	427.461	1.351	10	0		IDAERM
CCCC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)[O-]	ZINC000026658065	563034925	/nfs/dbraw/zinc/03/49/25/563034925.db2.gz	WLZSVQHSFOCZDE-GJZGRUSLSA-N	-1	0	428.507	1.617	10	0		IDAERM
CC(C)(C)c1ccc(CS(=O)(=O)CC(=O)N=c2scc(CC(=O)[O-])n2O)cc1	ZINC000040410832	563101673	/nfs/dbraw/zinc/10/16/73/563101673.db2.gz	POIZOEYDEHXVML-HTXNQAPBSA-N	-1	0	426.516	1.754	10	0		IDAERM
Cc1cc(=O)oc2cc(NC(=O)[C@H]3CCCN3C(=O)CNC(=O)CCC(=O)[O-])ccc12	ZINC000013538281	569300493	/nfs/dbraw/zinc/30/04/93/569300493.db2.gz	NKEPCOOQNLGSLJ-OAHLLOKOSA-N	-1	0	429.429	1.012	10	0		IDAERM
Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N4CCC[C@@H](C(=O)[O-])C4)CC3)CC2=O)cc1	ZINC000020201005	569587071	/nfs/dbraw/zinc/58/70/71/569587071.db2.gz	GDHRCSDCGHLTDZ-RTBURBONSA-N	-1	0	441.528	1.910	10	0		IDAERM
O=C([O-])[C@H]1CCCN(C(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)C1	ZINC000058827943	569588214	/nfs/dbraw/zinc/58/82/14/569588214.db2.gz	VFNNOAZYPSZQCP-ROUUACIJSA-N	-1	0	427.501	1.601	10	0		IDAERM
CC1(C)N[C@@H]2N(c3ccccc3[C@]2(O)C[C@H](C(=O)[O-])n2cnc3ccccc3c2=O)C1=O	ZINC000225448006	291321197	/nfs/dbraw/zinc/32/11/97/291321197.db2.gz	BMFPATPGMGPSGR-HCLVMJGWSA-N	-1	0	434.452	1.355	10	0	biogenic	IDAERM
CCOC(=O)N1CCC(n2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)[O-])c2=O)CC1	ZINC000073658827	520933876	/nfs/dbraw/zinc/93/38/76/520933876.db2.gz	JYHLMQCAWBZIHS-UHFFFAOYSA-N	-1	0	435.433	1.058	10	0		IDAERM
Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)CCC(=O)[O-])ccc12	ZINC000013523034	556512078	/nfs/dbraw/zinc/51/20/78/556512078.db2.gz	NKEPCOOQNLGSLJ-HNNXBMFYSA-N	-1	0	429.429	1.012	10	0		IDAERM
C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@@H]3[C@@H]1CC[C@H]2O	ZINC000004096374	560194072	/nfs/dbraw/zinc/19/40/72/560194072.db2.gz	MUOHJTRCBBDUOW-OOPYDYQNSA-N	-1	0	448.512	1.175	10	0	in-vitro	IDAERM
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H](CO)[C@@H]2C(=O)[O-])OCO4)cc(OC)c1OC	ZINC000004777909	562943577	/nfs/dbraw/zinc/94/35/77/562943577.db2.gz	XRBSKUSTLXISAB-XVVDYKMHSA-N	-1	0	432.425	1.929	10	0	world	IDAERM
CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC[C@H](C(=O)[O-])C3)C2)cc1	ZINC000034924550	519730689	/nfs/dbraw/zinc/73/06/89/519730689.db2.gz	CYCQVWZGOMBPLE-CVEARBPZSA-N	-1	0	437.518	1.369	10	0		IDAERM
O=C([O-])CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000725241091	557133377	/nfs/dbraw/zinc/13/33/77/557133377.db2.gz	WTZANGUVWCJMNV-UXHICEINSA-N	-1	0	445.493	1.870	10	0		IDAERM
Nc1nc(N)c2c([nH+]1)CC[C@H]2CCCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000003789075	562938010	/nfs/dbraw/zinc/93/80/10/562938010.db2.gz	DSPMDRAVVJOBBC-CJNGLKHVSA-N	-1	0	441.488	1.742	10	0		IDAERM
C[C@H](O)[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21	ZINC000065742993	568794612	/nfs/dbraw/zinc/79/46/12/568794612.db2.gz	ASZMMNUWSMFMJO-FBIVGABFSA-N	-1	0	440.533	1.411	10	0	in-vitro	IDAERM
O=C([O-])c1nn(CC(=O)N2CCN(C(=O)c3cccs3)CC2)c(=O)c2ccccc21	ZINC000009637142	569554789	/nfs/dbraw/zinc/55/47/89/569554789.db2.gz	CVBXNKICKBUYLJ-UHFFFAOYSA-N	-1	0	426.454	1.141	10	0		IDAERM
CC(C)(CC(=O)[O-])CC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccccc1	ZINC000004259914	291320627	/nfs/dbraw/zinc/32/06/27/291320627.db2.gz	VTUOMUCSTNUENH-LBTBCDHLSA-N	-1	0	431.449	1.180	10	0		IDAERM
COc1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)[O-])c2=O)cc1OC	ZINC000073658726	524256272	/nfs/dbraw/zinc/25/62/72/524256272.db2.gz	LWCVTSUDTQCPOP-UHFFFAOYSA-N	-1	0	430.413	1.331	10	0		IDAERM
COc1ccc([C@H](C)n2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)[O-])c2=O)cc1OC	ZINC000073658808	525343227	/nfs/dbraw/zinc/34/32/27/525343227.db2.gz	AYHGZHSTMGLLLO-LBPRGKRZSA-N	-1	0	444.440	1.892	10	0		IDAERM
CN(Cc1ccccc1)S(=O)(=O)N[C@]1(C(=O)[O-])CCCN(C(=O)OC(C)(C)C)C1	ZINC000711690673	555649464	/nfs/dbraw/zinc/64/94/64/555649464.db2.gz	NGITYASVKSXHFQ-LJQANCHMSA-N	-1	0	427.523	1.807	10	0		IDAERM
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000015721306	563017966	/nfs/dbraw/zinc/01/79/66/563017966.db2.gz	GKCBQPXKGNTQKX-VDGAXYAQSA-N	-1	0	437.496	1.608	10	0		IDAERM
CCCNC(=O)CN1CCN(c2ncc(NC(=O)c3ccccc3)cc2C(=O)[O-])CC1	ZINC000064979035	569078075	/nfs/dbraw/zinc/07/80/75/569078075.db2.gz	QMKFCWOKOMQSDO-UHFFFAOYSA-N	-1	0	425.489	1.680	10	0		IDAERM
CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c1	ZINC000009169961	569509207	/nfs/dbraw/zinc/50/92/07/569509207.db2.gz	CZDZSWFLXVSENJ-UHFFFAOYSA-N	-1	0	435.845	1.790	10	0		IDAERM
CC1(C)N[C@@H]2N(c3ccccc3[C@@]2(O)C[C@H](C(=O)[O-])n2cnc3ccccc3c2=O)C1=O	ZINC000225447974	291321190	/nfs/dbraw/zinc/32/11/90/291321190.db2.gz	BMFPATPGMGPSGR-LLBVYWAGSA-N	-1	0	434.452	1.355	10	0	biogenic	IDAERM
CCCCCC[C@H](O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](NC(C)=O)C(=O)[O-]	ZINC000085600256	291321400	/nfs/dbraw/zinc/32/14/00/291321400.db2.gz	VKFZVQCKAPPEFZ-AHNDFMKZSA-N	-1	0	431.570	1.887	10	0		IDAERM
Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N4CCC(C(=O)[O-])CC4)CC3)CC2=O)cc1	ZINC000020200996	524977287	/nfs/dbraw/zinc/97/72/87/524977287.db2.gz	QEPKNCVNOGBJDV-IBGZPJMESA-N	-1	0	441.528	1.910	10	0		IDAERM
O=C([O-])CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000725241092	557133299	/nfs/dbraw/zinc/13/32/99/557133299.db2.gz	WTZANGUVWCJMNV-VQTJNVASSA-N	-1	0	445.493	1.870	10	0		IDAERM
O=C1COCCN1c1cc(I)c([O-])c(I)c1	ZINC000725246301	557146948	/nfs/dbraw/zinc/14/69/48/557146948.db2.gz	UNIPLCKXAJKXAF-UHFFFAOYSA-N	-1	0	444.994	1.965	10	0		IDAERM
CN(C)C(=O)C(=O)N(C)c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c2ncccc21	ZINC000001911719	562925389	/nfs/dbraw/zinc/92/53/89/562925389.db2.gz	DKMXWAOCNKDQMT-UHFFFAOYSA-N	-1	0	425.420	1.456	10	0		IDAERM
CC1(C)N[C@@H]2N(c3ccccc3[C@]2(O)C[C@@H](C(=O)[O-])n2cnc3ccccc3c2=O)C1=O	ZINC000031160055	291321211	/nfs/dbraw/zinc/32/12/11/291321211.db2.gz	BMFPATPGMGPSGR-XTQVGHSUSA-N	-1	0	434.452	1.355	10	0	biogenic	IDAERM
COc1ccc([C@@H](C)n2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)[O-])c2=O)cc1OC	ZINC000073658812	525170285	/nfs/dbraw/zinc/17/02/85/525170285.db2.gz	AYHGZHSTMGLLLO-GFCCVEGCSA-N	-1	0	444.440	1.892	10	0		IDAERM
CCOC(=O)CN(CP(=O)([O-])CN(CC(=O)OCC)C(=O)OCC)C(=O)OCC	ZINC000020167591	556994072	/nfs/dbraw/zinc/99/40/72/556994072.db2.gz	UBFFXOCAMHNKRS-UHFFFAOYSA-N	-1	0	440.386	1.215	10	0		IDAERM
Cc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc5c(c4)OCCO5)c(=O)c2=3)cc1F	ZINC000101352901	557275109	/nfs/dbraw/zinc/27/51/09/557275109.db2.gz	AATJWUHNISYCNY-MOPGFXCFSA-N	-1	0	439.403	1.837	10	0		IDAERM
COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])cc1	ZINC000013704662	563001292	/nfs/dbraw/zinc/00/12/92/563001292.db2.gz	URESEGUVVXUPCQ-HNNXBMFYSA-N	-1	0	433.461	1.432	10	0		IDAERM
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(Br)cc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000065734949	569296739	/nfs/dbraw/zinc/29/67/39/569296739.db2.gz	YHGWQHFZQZNZCJ-NJBDSQKTSA-N	-1	0	428.308	1.081	10	0	in-vitro	IDAERM
CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NCc3ccc(C(=O)[O-])cc3)ccc21	ZINC000020233200	569357126	/nfs/dbraw/zinc/35/71/26/569357126.db2.gz	LVWPAKOVIMGOKH-UHFFFAOYSA-N	-1	0	445.497	1.279	10	0		IDAERM
Cc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc5c(c4)OCCO5)c(=O)c2=3)cc1F	ZINC000022765993	525058951	/nfs/dbraw/zinc/05/89/51/525058951.db2.gz	AATJWUHNISYCNY-RTBURBONSA-N	-1	0	439.403	1.837	10	0		IDAERM
CN(Cc1ccccc1)S(=O)(=O)N[C@@]1(C(=O)[O-])CCCN(C(=O)OC(C)(C)C)C1	ZINC000711690669	555649442	/nfs/dbraw/zinc/64/94/42/555649442.db2.gz	NGITYASVKSXHFQ-IBGZPJMESA-N	-1	0	427.523	1.807	10	0		IDAERM
Nc1nc(N)c2c([nH+]1)CC[C@@H]2CCCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000011686992	562979057	/nfs/dbraw/zinc/97/90/57/562979057.db2.gz	DSPMDRAVVJOBBC-BBRMVZONSA-N	-1	0	441.488	1.742	10	0		IDAERM
CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)CCC(=O)[O-])n2)cc1	ZINC000005399487	291321949	/nfs/dbraw/zinc/32/19/49/291321949.db2.gz	CNSGMMQLXNANNG-ZCLUNYJNSA-N	-1	0	441.488	1.137	10	0	biogenic	IDAERM
Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N4CCC[C@H](C(=O)[O-])C4)CC3)CC2=O)cc1	ZINC000020201008	524977337	/nfs/dbraw/zinc/97/73/37/524977337.db2.gz	GDHRCSDCGHLTDZ-OALUTQOASA-N	-1	0	441.528	1.910	10	0		IDAERM
Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N4CCC[C@H](C(=O)[O-])C4)CC3)CC2=O)cc1	ZINC000020201011	524982058	/nfs/dbraw/zinc/98/20/58/524982058.db2.gz	GDHRCSDCGHLTDZ-RBUKOAKNSA-N	-1	0	441.528	1.910	10	0		IDAERM
O=c1[nH]c2nc(-c3cccc(Cl)c3)c(-c3c(=O)[nH]c(=O)[nH]c3-n3cccc3)c-2c([O-])[nH]1	ZINC000020896812	527441716	/nfs/dbraw/zinc/44/17/16/527441716.db2.gz	HUFFHKMUETXTNF-UHFFFAOYSA-N	-1	0	436.815	1.699	10	0		IDAERM
O=c1cnn(-c2cc(I)cc(I)c2)c(=O)[n-]1	ZINC000026508750	563033058	/nfs/dbraw/zinc/03/30/58/563033058.db2.gz	RVTUZCOUKJGSAE-UHFFFAOYSA-N	-1	0	440.966	1.130	10	0		IDAERM
COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)S(=O)(=O)[N-]C=N3)cc1OC	ZINC000015682352	569443173	/nfs/dbraw/zinc/44/31/73/569443173.db2.gz	UQFWXLHAQNVYKQ-UHFFFAOYSA-N	-1	0	425.488	1.177	10	0		IDAERM
CS(=O)(=O)N1CCc2cc(C(=O)Cn3nc(C(=O)[O-])c4ccccc4c3=O)ccc21	ZINC000008878687	569481289	/nfs/dbraw/zinc/48/12/89/569481289.db2.gz	QTRLXVORVCRHAY-UHFFFAOYSA-N	-1	0	427.438	1.300	10	0		IDAERM
Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N4CCC(C(=O)[O-])CC4)CC3)CC2=O)cc1	ZINC000020200999	569587103	/nfs/dbraw/zinc/58/71/03/569587103.db2.gz	QEPKNCVNOGBJDV-LJQANCHMSA-N	-1	0	441.528	1.910	10	0		IDAERM
C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@H]2O	ZINC000008551674	571692753	/nfs/dbraw/zinc/69/27/53/571692753.db2.gz	MUOHJTRCBBDUOW-FNUZHIFDSA-N	-1	0	448.512	1.175	10	0	endogenous,world	IDAERM
CCOc1cc(Cn2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)[O-])c2=O)ccc1OC	ZINC000073658928	520741168	/nfs/dbraw/zinc/74/11/68/520741168.db2.gz	DSFZGWJLNJGINY-UHFFFAOYSA-N	-1	0	444.440	1.721	10	0		IDAERM
CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)s1	ZINC000020213922	556999265	/nfs/dbraw/zinc/99/92/65/556999265.db2.gz	XRZITLYNBUFWIG-UHFFFAOYSA-N	-1	0	439.548	1.761	10	0		IDAERM
C[C@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2	ZINC000084689855	563176236	/nfs/dbraw/zinc/17/62/36/563176236.db2.gz	FMMDBLMCSDRUPA-IMJJTQAJSA-N	-1	0	438.571	1.912	10	0		IDAERM
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000004099086	560196441	/nfs/dbraw/zinc/19/64/41/560196441.db2.gz	UOLJNXIDIXAGKF-AQNXPRMDSA-N	-1	0	449.548	1.586	10	0	in-vitro	IDAERM
Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N4CCC[C@@H](C(=O)[O-])C4)CC3)CC2=O)cc1	ZINC000020201002	569587100	/nfs/dbraw/zinc/58/71/00/569587100.db2.gz	GDHRCSDCGHLTDZ-MOPGFXCFSA-N	-1	0	441.528	1.910	10	0		IDAERM
O=C([O-])[C@@H]1CCCN(C(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)C1	ZINC000058827945	569588205	/nfs/dbraw/zinc/58/82/05/569588205.db2.gz	VFNNOAZYPSZQCP-QZTJIDSGSA-N	-1	0	427.501	1.601	10	0		IDAERM
O=C([O-])C1CCN(C(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)CC1	ZINC000058827934	569588252	/nfs/dbraw/zinc/58/82/52/569588252.db2.gz	VJQVPUMSTXEYBY-SFHVURJKSA-N	-1	0	427.501	1.601	10	0		IDAERM
CC(C)N1C(=O)[C@@H]2[C@@H](CCN2C(=O)CSCC(=O)[O-])N(Cc2cccc(F)c2)C1=O	ZINC000004260489	291321012	/nfs/dbraw/zinc/32/10/12/291321012.db2.gz	UMEULZCITCKNJY-QAPCUYQASA-N	-1	0	437.493	1.786	10	0	biogenic	IDAERM
CCCCCC[C@@H](O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](NC(C)=O)C(=O)[O-]	ZINC000085600258	291321407	/nfs/dbraw/zinc/32/14/07/291321407.db2.gz	VKFZVQCKAPPEFZ-RXCFHPIVSA-N	-1	0	431.570	1.887	10	0		IDAERM
COc1ccccc1OCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)[O-])c1=O	ZINC000073658932	524678231	/nfs/dbraw/zinc/67/82/31/524678231.db2.gz	DBHOAWWEROFIRH-UHFFFAOYSA-N	-1	0	430.413	1.353	10	0		IDAERM
O=C([O-])COc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1CCCC2	ZINC000073709386	527620116	/nfs/dbraw/zinc/62/01/16/527620116.db2.gz	BPGIBELKWZGKOP-UHFFFAOYSA-N	-1	0	426.473	1.870	10	0		IDAERM
O=C([O-])CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000725241090	557133360	/nfs/dbraw/zinc/13/33/60/557133360.db2.gz	WTZANGUVWCJMNV-PMACEKPBSA-N	-1	0	445.493	1.870	10	0		IDAERM
CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000004099084	560196430	/nfs/dbraw/zinc/19/64/30/560196430.db2.gz	UOLJNXIDIXAGKF-AABGKKOBSA-N	-1	0	449.548	1.586	10	0	in-vitro	IDAERM
O=S(=O)(c1ccc2c(c1)S(=O)(=O)[N-]C(c1ccc(F)cc1)=N2)N1CCOCC1	ZINC000015682403	568807039	/nfs/dbraw/zinc/80/70/39/568807039.db2.gz	IWRHRSDQZMVKSA-UHFFFAOYSA-N	-1	0	425.463	1.217	10	0		IDAERM