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-])CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000004915448	556020817	/nfs/dbraw/zinc/02/08/17/556020817.db2.gz	XLUMOZQZGPJGTL-QZTJIDSGSA-N	-2	0	444.440	1.664	40	0		IDABRL
CSCC[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c1)C(=O)[O-]	ZINC000016248644	556594503	/nfs/dbraw/zinc/59/45/03/556594503.db2.gz	AXBUJFLHFQYCHL-OKILXGFUSA-N	-2	0	428.532	1.559	40	0		IDABRL
O=C([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000016449384	556608987	/nfs/dbraw/zinc/60/89/87/556608987.db2.gz	OCEIONHNTLUMPK-UHFFFAOYSA-N	-2	0	434.455	1.776	40	0		IDABRL
CNS(=O)(=O)c1ccc(OC)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1	ZINC000226860604	556685581	/nfs/dbraw/zinc/68/55/81/556685581.db2.gz	XOQDCSJYITZVTM-UHFFFAOYSA-N	-2	0	434.879	1.756	40	0		IDABRL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3[C@@H](C(=O)[O-])[C@H]4CC[C@@H]3O4)cc2)c1C	ZINC000017099487	526640916	/nfs/dbraw/zinc/64/09/16/526640916.db2.gz	DQYDSTRAERNLKZ-JJXSEGSLSA-N	-2	0	435.458	1.909	40	0		IDABRL
O=C([O-])c1ccc(NC(=O)N2CCN(C(=O)Nc3ccc(C(=O)[O-])c(O)c3)CC2)cc1O	ZINC000001669568	555708942	/nfs/dbraw/zinc/70/89/42/555708942.db2.gz	JKLLTFMLZLYIFF-UHFFFAOYSA-N	-2	0	444.400	1.876	40	0		IDABRL
O=C([O-])CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000004915437	556020799	/nfs/dbraw/zinc/02/07/99/556020799.db2.gz	XLUMOZQZGPJGTL-MSOLQXFVSA-N	-2	0	444.440	1.664	40	0		IDABRL
C[C@@](O)(/C=C\[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C/C=C/C=C/CO)OP(=O)([O-])[O-]	ZINC000206552468	556756132	/nfs/dbraw/zinc/75/61/32/556756132.db2.gz	ZMQRJWIYMXZORG-KEQGKTPJSA-N	-2	0	430.390	1.055	40	0		IDABRL
CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(I)c1OCC(=O)[O-]	ZINC000408918394	556891530	/nfs/dbraw/zinc/89/15/30/556891530.db2.gz	JYCYJZDTICJINF-RUDMXATFSA-N	-2	0	432.170	1.334	40	0		IDABRL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@H]3O4)cc2)c1C	ZINC000225634687	557754776	/nfs/dbraw/zinc/75/47/76/557754776.db2.gz	VRAPKAAOGHZCCU-JJXSEGSLSA-N	-2	0	433.442	1.685	40	0		IDABRL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])cc2)c1C	ZINC000035898073	526641342	/nfs/dbraw/zinc/64/13/42/526641342.db2.gz	DQYDSTRAERNLKZ-UGUYLWEFSA-N	-2	0	435.458	1.909	40	0		IDABRL
CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000408590837	555950587	/nfs/dbraw/zinc/95/05/87/555950587.db2.gz	IEKJKYDDMHIGLK-ONNFQVAWSA-N	-2	0	443.206	1.289	40	0		IDABRL
CSCC[C@H](NC(=O)c1cccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c1)C(=O)[O-]	ZINC000016248640	556594539	/nfs/dbraw/zinc/59/45/39/556594539.db2.gz	AXBUJFLHFQYCHL-KBPBESRZSA-N	-2	0	428.532	1.559	40	0		IDABRL
CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000044883275	556674489	/nfs/dbraw/zinc/67/44/89/556674489.db2.gz	XAMZJODODITEGT-UHFFFAOYSA-N	-2	0	447.498	1.901	40	0		IDABRL
Cn1c([O-])c(C(c2cccnc2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409100041	556954988	/nfs/dbraw/zinc/95/49/88/556954988.db2.gz	PJVIUCPGNHQEBZ-UHFFFAOYSA-N	-2	0	433.515	1.206	40	0		IDABRL
O=C([O-])COc1ccc(-c2coc3cc(OCC(=O)[O-])c(OCC(=O)[O-])cc3c2=O)cc1	ZINC000263583626	568737278	/nfs/dbraw/zinc/73/72/78/568737278.db2.gz	OCPWUWVJQNFATA-UHFFFAOYSA-N	-3	0	444.348	1.850	40	0		IDABRL
Cc1cc(S(=O)(=O)[N-]c2nc(N)nc(N(C)C)n2)c(SCC(=O)[O-])cc1Cl	ZINC000001637841	555707691	/nfs/dbraw/zinc/70/76/91/555707691.db2.gz	UYBJQMWOCWMWQV-UHFFFAOYSA-N	-2	0	432.915	1.459	40	0		IDABRL
Cc1nc(N)[nH]c(=O)c1CCCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008626527	556193545	/nfs/dbraw/zinc/19/35/45/556193545.db2.gz	NBUXEXTYPLVFND-HNNXBMFYSA-N	-2	0	431.449	1.165	40	0		IDABRL
CSCC[C@@H](NC(=O)c1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])cc1)C(=O)[O-]	ZINC000016248636	556594190	/nfs/dbraw/zinc/59/41/90/556594190.db2.gz	UEZCYMFZOMGGJO-OKILXGFUSA-N	-2	0	428.532	1.559	40	0		IDABRL
Nc1nc2ccc(COc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000017106187	556667608	/nfs/dbraw/zinc/66/76/08/556667608.db2.gz	MNMMLPGKBNWPGY-MRXNPFEDSA-N	-2	0	440.412	1.132	40	0		IDABRL
O=C([O-])CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575425909	568864912	/nfs/dbraw/zinc/86/49/12/568864912.db2.gz	IVMZPAJJHDZTGC-LLVKDONJSA-N	-2	0	439.895	1.081	40	0		IDABRL
O=C([O-])COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1Br	ZINC000408590121	555947397	/nfs/dbraw/zinc/94/73/97/555947397.db2.gz	GEGTUUSVKDBMEM-YCRREMRBSA-N	-2	0	433.598	1.543	40	0		IDABRL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2c([O-])[nH]c(=O)[nH]c2=O)C(=O)[O-])n[nH]1	ZINC000408632149	556005280	/nfs/dbraw/zinc/00/52/80/556005280.db2.gz	NVFOIGIKHANRBR-BJMVGYQFSA-N	-2	0	437.821	1.177	40	0		IDABRL
Cc1nc(N)[nH]c(=O)c1CCCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008626528	556193529	/nfs/dbraw/zinc/19/35/29/556193529.db2.gz	NBUXEXTYPLVFND-OAHLLOKOSA-N	-2	0	431.449	1.165	40	0		IDABRL
CSCC[C@H](NC(=O)c1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])cc1)C(=O)[O-]	ZINC000016248632	556594217	/nfs/dbraw/zinc/59/42/17/556594217.db2.gz	UEZCYMFZOMGGJO-KBPBESRZSA-N	-2	0	428.532	1.559	40	0		IDABRL
COc1cc(/C=C/C(=O)O[C@H](C(=O)[O-])[C@@](O)(Cc2ccc(O)cc2)C(=O)[O-])ccc1O	ZINC000216952400	560044139	/nfs/dbraw/zinc/04/41/39/560044139.db2.gz	CAIGUMKGQLGFBR-USUZYHNNSA-N	-2	0	432.381	1.174	40	0	biogenic,in-vitro	IDABRL
O=C([O-])CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000004915431	568795396	/nfs/dbraw/zinc/79/53/96/568795396.db2.gz	XLUMOZQZGPJGTL-ROUUACIJSA-N	-2	0	444.440	1.664	40	0		IDABRL
O=C([O-])CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000004684273	556006366	/nfs/dbraw/zinc/00/63/66/556006366.db2.gz	ZORDBMVWKMEZAC-ZWKOTPCHSA-N	-2	0	428.441	1.958	40	0		IDABRL
Nc1nc2ccc(NCc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000005385736	556049583	/nfs/dbraw/zinc/04/95/83/556049583.db2.gz	MXBUWHDMZGKTHK-MRXNPFEDSA-N	-2	0	439.428	1.165	40	0		IDABRL
O=C([O-])CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575425910	568864916	/nfs/dbraw/zinc/86/49/16/568864916.db2.gz	IVMZPAJJHDZTGC-NSHDSACASA-N	-2	0	439.895	1.081	40	0		IDABRL
COc1cc(/C=C/C(=O)O[C@H](C(=O)[O-])[C@](O)(Cc2ccc(O)cc2)C(=O)[O-])ccc1O	ZINC000031166504	291323703	/nfs/dbraw/zinc/32/37/03/291323703.db2.gz	CAIGUMKGQLGFBR-PZTMCFHLSA-N	-2	0	432.381	1.174	40	0	biogenic,in-vitro	IDABRL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C(=O)[O-])cc2)c1C	ZINC000020343105	526640696	/nfs/dbraw/zinc/64/06/96/526640696.db2.gz	VRAPKAAOGHZCCU-QXSJWSMHSA-N	-2	0	433.442	1.685	40	0		IDABRL
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408592331	555953539	/nfs/dbraw/zinc/95/35/39/555953539.db2.gz	MERMNAVTXIRDMV-OVCLIPMQSA-N	-2	0	426.381	1.950	40	0		IDABRL
O=C([O-])CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000004684268	556006329	/nfs/dbraw/zinc/00/63/29/556006329.db2.gz	ZORDBMVWKMEZAC-MSOLQXFVSA-N	-2	0	428.441	1.958	40	0		IDABRL
O=C([O-])/C=C\C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C\C(=O)[O-])cc2)cc1	ZINC000031623644	556524665	/nfs/dbraw/zinc/52/46/65/556524665.db2.gz	NDVQFCYOAORVKK-HWAYABPNSA-N	-2	0	444.421	1.678	40	0		IDABRL
O=C([O-])[C@@H]1[C@H](c2ccccc2)N2[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H](c3ccccc3)N2[C@@H]1C(=O)[O-]	ZINC000019170565	556707556	/nfs/dbraw/zinc/70/75/56/556707556.db2.gz	RCMUBGHNTZSDQN-MULDDASSSA-N	-4	0	440.408	1.323	40	0		IDABRL
COc1ccc(Cl)cc1-c1nnc(SC(=Cc2c([O-])[nH]c(=O)[nH]c2=O)C(=O)[O-])o1	ZINC000408634279	556014583	/nfs/dbraw/zinc/01/45/83/556014583.db2.gz	TUNBQBYLQRYKCJ-BJMVGYQFSA-N	-2	0	438.805	1.441	40	0		IDABRL
O=C([O-])CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000004915444	556020807	/nfs/dbraw/zinc/02/08/07/556020807.db2.gz	XLUMOZQZGPJGTL-ZWKOTPCHSA-N	-2	0	444.440	1.664	40	0		IDABRL
CSCC[C@@H](NC(=O)c1ccc(C(=O)N[C@H](CCSC)C(=O)[O-])cc1)C(=O)[O-]	ZINC000016248634	556594246	/nfs/dbraw/zinc/59/42/46/556594246.db2.gz	UEZCYMFZOMGGJO-ZIAGYGMSSA-N	-2	0	428.532	1.559	40	0		IDABRL
O=C([O-])CCCCCn1c(=O)c2cc3c(cc2c1=O)c(=O)n(CCCCCC(=O)[O-])c3=O	ZINC000036644149	556599344	/nfs/dbraw/zinc/59/93/44/556599344.db2.gz	OSPZGNFXQYUPOL-UHFFFAOYSA-N	-2	0	444.440	1.202	40	0		IDABRL
COC(=O)c1ccc(C(c2c([O-])[nH]c(=S)[nH]c2=O)c2c([O-])[nH]c(=S)[nH]c2=O)cc1	ZINC000006879034	557163736	/nfs/dbraw/zinc/16/37/36/557163736.db2.gz	CMMNHEQFYSWIDP-UHFFFAOYSA-N	-2	0	434.455	1.969	40	0		IDABRL
O=C([O-])c1[nH]c(C(=O)[O-])c(I)c(=O)c1I	ZINC000031298008	556521434	/nfs/dbraw/zinc/52/14/34/556521434.db2.gz	HXICYCRHINUFJM-UHFFFAOYSA-N	-2	0	434.911	1.393	40	0		IDABRL
O=C([O-])[C@H]1[C@H](C(=O)[O-])N2[C@@H](c3ccccc3)[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])N2[C@H]1c1ccccc1	ZINC000019170570	556707450	/nfs/dbraw/zinc/70/74/50/556707450.db2.gz	RCMUBGHNTZSDQN-LMMHAMTPSA-N	-4	0	440.408	1.323	40	0		IDABRL
CCc1ccc(I)c(CC)c1NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	ZINC000003598303	555940484	/nfs/dbraw/zinc/94/04/84/555940484.db2.gz	DVBXFRSRFUTZTN-UHFFFAOYSA-N	-2	0	448.257	1.826	40	0	in-man	IDABRL
Nc1nc2ccc(COc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000004621661	556004653	/nfs/dbraw/zinc/00/46/53/556004653.db2.gz	MNMMLPGKBNWPGY-INIZCTEOSA-N	-2	0	440.412	1.132	40	0		IDABRL
O=S(=O)([O-])c1cc(I)c([O-])c(I)c1	ZINC000004777950	556011556	/nfs/dbraw/zinc/01/15/56/556011556.db2.gz	WUFWNWSUSBGBSH-UHFFFAOYSA-N	-2	0	425.969	1.848	40	0	in-vitro	IDABRL
O=C([O-])/C=C/C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C\C(=O)[O-])cc2)cc1	ZINC000031623645	556524677	/nfs/dbraw/zinc/52/46/77/556524677.db2.gz	NDVQFCYOAORVKK-DSOJMZEYSA-N	-2	0	444.421	1.678	40	0		IDABRL
CC[C@H](C)C1C(=O)N=C(SCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)N=C1[O-]	ZINC000136096676	556688354	/nfs/dbraw/zinc/68/83/54/556688354.db2.gz	QGOFAJNZBOKJRV-MELADBBJSA-N	-2	0	430.530	1.889	40	0		IDABRL
O=C([O-])[C@@H]1[C@H](c2ccccc2)N2[C@@H](C(=O)[O-])[C@H](C(=O)[O-])[C@@H](c3ccccc3)N2[C@@H]1C(=O)[O-]	ZINC000019170568	556707521	/nfs/dbraw/zinc/70/75/21/556707521.db2.gz	RCMUBGHNTZSDQN-OBRKIGFESA-N	-4	0	440.408	1.323	40	0		IDABRL
C[C@@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]S(=O)(=O)[O-])c1	ZINC000044135872	557219717	/nfs/dbraw/zinc/21/97/17/557219717.db2.gz	SAFINQVOKAXDCJ-SNVBAGLBSA-N	-2	0	445.906	1.517	40	0	in-vitro	IDABRL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@H]3O4)cc2)c1C	ZINC000225634718	557755035	/nfs/dbraw/zinc/75/50/35/557755035.db2.gz	VRAPKAAOGHZCCU-FZKCQIBNSA-N	-2	0	433.442	1.685	40	0		IDABRL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])cc2)c1C	ZINC000035898072	526641055	/nfs/dbraw/zinc/64/10/55/526641055.db2.gz	DQYDSTRAERNLKZ-QXSJWSMHSA-N	-2	0	435.458	1.909	40	0		IDABRL
Nc1nc2ccc(NCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000001995991	555727151	/nfs/dbraw/zinc/72/71/51/555727151.db2.gz	MXBUWHDMZGKTHK-INIZCTEOSA-N	-2	0	439.428	1.165	40	0		IDABRL
O=C([O-])CC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000015721386	556544970	/nfs/dbraw/zinc/54/49/70/556544970.db2.gz	ARAWERCUGGAGFN-ROUUACIJSA-N	-2	0	444.440	1.664	40	0		IDABRL
CSCC[C@@H](NC(=O)c1cccc(C(=O)N[C@H](CCSC)C(=O)[O-])c1)C(=O)[O-]	ZINC000016248642	556594535	/nfs/dbraw/zinc/59/45/35/556594535.db2.gz	AXBUJFLHFQYCHL-ZIAGYGMSSA-N	-2	0	428.532	1.559	40	0		IDABRL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CCCCCC(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000575426354	568865319	/nfs/dbraw/zinc/86/53/19/568865319.db2.gz	RUALOVYKBFSESP-HNNXBMFYSA-N	-2	0	447.531	1.516	40	0		IDABRL
CC(C)(CNC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-])CNC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000017098968	519257706	/nfs/dbraw/zinc/25/77/06/519257706.db2.gz	BWDKSEMRRGORJK-GLHLSZGBSA-N	-2	0	434.533	1.739	40	0		IDABRL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@H]4CC[C@@H]3O4)cc2)c1C	ZINC000017099488	526641258	/nfs/dbraw/zinc/64/12/58/526641258.db2.gz	DQYDSTRAERNLKZ-FZKCQIBNSA-N	-2	0	435.458	1.909	40	0		IDABRL
CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000408593500	555959525	/nfs/dbraw/zinc/95/95/25/555959525.db2.gz	QCYALEVKJMVHAT-XCVCLJGOSA-N	-2	0	443.206	1.289	40	0		IDABRL
O=C([O-])CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000004684270	556006322	/nfs/dbraw/zinc/00/63/22/556006322.db2.gz	ZORDBMVWKMEZAC-QZTJIDSGSA-N	-2	0	428.441	1.958	40	0		IDABRL
CC(C)(CNC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-])CNC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000017098969	519257596	/nfs/dbraw/zinc/25/75/96/519257596.db2.gz	BWDKSEMRRGORJK-KJUMLMGVSA-N	-2	0	434.533	1.739	40	0		IDABRL
CC(=O)N[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)c2ccccc2OCC(=O)[O-])[C@H]1c1ccccc1	ZINC000257308646	568714912	/nfs/dbraw/zinc/71/49/12/568714912.db2.gz	TXNFFKKTBJFYPJ-UWVAXJGDSA-N	-2	0	426.425	1.695	40	0		IDABRL
COc1cccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c1OCc1cccc(C(=O)[O-])c1	ZINC000408590846	555950438	/nfs/dbraw/zinc/95/04/38/555950438.db2.gz	IJFJRCSENWEXBB-OQLLNIDSSA-N	-2	0	426.381	1.950	40	0		IDABRL
O=C([O-])[C@@H]1[C@H](c2ccccc2)N2[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@@H](c3ccccc3)N2[C@@H]1C(=O)[O-]	ZINC000019170562	556707533	/nfs/dbraw/zinc/70/75/33/556707533.db2.gz	RCMUBGHNTZSDQN-XFZGEKFBSA-N	-4	0	440.408	1.323	40	0		IDABRL
C[C@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]S(=O)(=O)[O-])c1	ZINC000044135875	557219745	/nfs/dbraw/zinc/21/97/45/557219745.db2.gz	SAFINQVOKAXDCJ-JTQLQIEISA-N	-2	0	445.906	1.517	40	0	in-vitro	IDABRL
COc1cc(/C=C/C(=O)O[C@@H](C(=O)[O-])[C@](O)(Cc2ccc(O)cc2)C(=O)[O-])ccc1O	ZINC000604379893	557236146	/nfs/dbraw/zinc/23/61/46/557236146.db2.gz	CAIGUMKGQLGFBR-JZWQDJBDSA-N	-2	0	432.381	1.174	40	0	biogenic,in-vitro	IDABRL
COc1cc(/C=C/C(=O)O[C@@H](C(=O)[O-])[C@@](O)(Cc2ccc(O)cc2)C(=O)[O-])ccc1O	ZINC000216952360	560044136	/nfs/dbraw/zinc/04/41/36/560044136.db2.gz	CAIGUMKGQLGFBR-MILUVTRWSA-N	-2	0	432.381	1.174	40	0	biogenic,in-vitro	IDABRL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CCCCCC(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000575426355	568865335	/nfs/dbraw/zinc/86/53/35/568865335.db2.gz	RUALOVYKBFSESP-OAHLLOKOSA-N	-2	0	447.531	1.516	40	0		IDABRL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H]4C=C[C@H](O4)[C@@H]3C(=O)[O-])cc2)c1C	ZINC000020343108	569361103	/nfs/dbraw/zinc/36/11/03/569361103.db2.gz	VRAPKAAOGHZCCU-UGUYLWEFSA-N	-2	0	433.442	1.685	40	0		IDABRL
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408593104	555954917	/nfs/dbraw/zinc/95/49/17/555954917.db2.gz	PCQPNSACYYTVSI-OVCLIPMQSA-N	-2	0	426.381	1.950	40	0		IDABRL
CCn1c(SC(=Cc2c([O-])[nH]c(=O)[nH]c2=O)C(=O)[O-])nnc1-c1ccc(Cl)cc1	ZINC000408634924	556011530	/nfs/dbraw/zinc/01/15/30/556011530.db2.gz	XZYZNTYJSJSOGV-YRNVUSSQSA-N	-2	0	435.849	1.661	40	0		IDABRL