smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[N-]C(=O)[C@](CS)(CSCc2ccccc2)N1	ZINC000005889523	170150874	/nfs/dbraw/zinc/15/08/74/170150874.db2.gz	CFYCZWGZPDQOTF-LBPRGKRZSA-N	-1	3	282.390	1.428	1	30		CDEFHM
Cc1cccc(CCN2CC=C(CCC(=O)N[O-])C2=O)c1	ZINC000095579350	185011602	/nfs/dbraw/zinc/01/16/02/185011602.db2.gz	JYNDTBDAWLCWJJ-UHFFFAOYSA-N	-1	3	288.347	1.592	1	30		CDEFHM
C[C@H]1C=CNC2=C1C(=O)c1c(O)ccc([O-])c1C2=O	ZINC000040412311	174254579	/nfs/dbraw/zinc/25/45/79/174254579.db2.gz	AOKFYYGTQSMJSR-LURJTMIESA-N	-1	3	257.245	1.484	1	30		CDEFHM
C[C@H]1C=CNC2=C1C(=O)c1c([O-])ccc(O)c1C2=O	ZINC000040412311	174254580	/nfs/dbraw/zinc/25/45/80/174254580.db2.gz	AOKFYYGTQSMJSR-LURJTMIESA-N	-1	3	257.245	1.484	1	30		CDEFHM
Cc1csc(N=NCc2c([O-])c(C)ncc2CO)n1	ZINC000006072118	170174378	/nfs/dbraw/zinc/17/43/78/170174378.db2.gz	GLIPUEYXDMHEKK-LNKIKWGQSA-N	-1	3	278.337	1.799	1	30		CDEFHM
Cc1ccccc1CNC(=O)[C@@H](CC(C)C)C(=O)N[O-]	ZINC000035269424	172091707	/nfs/dbraw/zinc/09/17/07/172091707.db2.gz	JBRDQNWBXUPGBO-CYBMUJFWSA-N	-1	3	278.352	1.779	1	30		CDEFHM
Cc1ccccc1CNC(=O)[C@H](CC(C)C)C(=O)N[O-]	ZINC000035269425	172092274	/nfs/dbraw/zinc/09/22/74/172092274.db2.gz	JBRDQNWBXUPGBO-ZDUSSCGKSA-N	-1	3	278.352	1.779	1	30		CDEFHM
O=C(CCCCCn1cc(-c2ccccn2)nn1)N[O-]	ZINC000040404157	174253637	/nfs/dbraw/zinc/25/36/37/174253637.db2.gz	GTLHXYFEKZCSHL-UHFFFAOYSA-N	-1	3	275.312	1.406	1	30		CDEFHM
O=C(CCC1=CCCN(CCc2ccccc2)C1=O)N[O-]	ZINC000036338669	581101880	/nfs/dbraw/zinc/10/18/80/581101880.db2.gz	PMJZRLCAKPWBMS-UHFFFAOYSA-N	-1	3	288.347	1.673	1	30		CDEFHM
O=C(CCC1CCN(C(=O)c2ccccc2)CC1)N[O-]	ZINC000071318940	176122484	/nfs/dbraw/zinc/12/24/84/176122484.db2.gz	RWBBRVYFAHTHSI-UHFFFAOYSA-N	-1	3	276.336	1.824	1	30		CDEFHM
COc1cc(/C=N\N(C)C)cc(/C=N/N(C)C)c1[O-]	ZINC000006041345	170170786	/nfs/dbraw/zinc/17/07/86/170170786.db2.gz	ZKGVHKYIQOMBMU-DJJIWSAGSA-N	-1	3	264.329	1.192	1	30		CDEFHM
CC(C)C[C@H](NC(=O)Nc1ccccc1[O-])C(=O)NO	ZINC000095586037	185012147	/nfs/dbraw/zinc/01/21/47/185012147.db2.gz	JZHOFAUMXMFXLX-JTQLQIEISA-N	-1	3	281.312	1.434	1	30		CDEFHM
CC(C)C[C@@H](C(=O)N[O-])C(=O)NCCc1ccccc1	ZINC000035269430	172092054	/nfs/dbraw/zinc/09/20/54/172092054.db2.gz	WODYKKMWHBZSIB-CYBMUJFWSA-N	-1	3	278.352	1.513	1	30	in-vivo	CDEFHM
CNC(=S)N/N=C(/C)c1ccc(OC)cc1[O-]	ZINC000005842523	170145753	/nfs/dbraw/zinc/14/57/53/170145753.db2.gz	FPZBHJNCBMQKKI-QPEQYQDCSA-N	-1	3	253.327	1.219	1	30		CDEFHM
CC(C)C[C@@H](C(=O)N[O-])C(=O)N1CCc2ccccc2C1	ZINC000035269435	172091647	/nfs/dbraw/zinc/09/16/47/172091647.db2.gz	GBJVBWRLIJNVAV-AWEZNQCLSA-N	-1	3	290.363	1.739	1	30		CDEFHM
Cc1ccccc1NC(=O)CCCCC(=O)N[O-]	ZINC000049067189	525232236	/nfs/dbraw/zinc/23/22/36/525232236.db2.gz	BUBGRWCYPBJWRL-UHFFFAOYSA-N	-1	3	250.298	1.999	1	30	in-vivo	CDEFHM
C/C=C/C=C/C=C1/C=C(CCC(=O)N[O-])C(=O)OC1	ZINC000040380480	174250794	/nfs/dbraw/zinc/25/07/94/174250794.db2.gz	LCTLPROJUJRGOK-FOZCRLHDSA-N	-1	3	263.293	1.814	1	30		CDEFHM
O=C(CCC1CCN(C(=O)Cc2ccccc2)CC1)N[O-]	ZINC000071318984	176122591	/nfs/dbraw/zinc/12/25/91/176122591.db2.gz	HSGKLPFPSWMYDW-UHFFFAOYSA-N	-1	3	290.363	1.753	1	30		CDEFHM
O=C(CCCCCS(=O)(=O)c1ccccc1)N[O-]	ZINC000013679845	170577343	/nfs/dbraw/zinc/57/73/43/170577343.db2.gz	CUUZMQZWMSHEAR-UHFFFAOYSA-N	-1	3	271.338	1.526	1	30	in-vivo	CDEFHM
[O-]c1csc(NN=CCSc2ccccc2)n1	ZINC000045290593	175353887	/nfs/dbraw/zinc/35/38/87/175353887.db2.gz	GBJQJNKZQJEOHV-SDQBBNPISA-N	-1	3	265.363	1.984	1	30		CDEFHM
O=C(C[C@@H](O)c1cccc(Cl)c1Cl)N[O-]	ZINC000096931643	185132380	/nfs/dbraw/zinc/13/23/80/185132380.db2.gz	FOXDYWSFBSJBQQ-SSDOTTSWSA-N	-1	3	250.081	1.922	1	30		CDEFHM
O=C1C=C2C[C@@]3(O)COc4cc([O-])ccc4C3=C2CC1=O	ZINC000005945585	170160183	/nfs/dbraw/zinc/16/01/83/170160183.db2.gz	MLWIYODOURBGPI-MRXNPFEDSA-N	-1	3	284.267	1.624	3	30	biogenic,in-vitro	CDEFHM
CC(C)C[C@H](C(=O)N[O-])C(=O)NCc1ccccc1	ZINC000035276476	172096977	/nfs/dbraw/zinc/09/69/77/172096977.db2.gz	BOQZRPQZGWWCDJ-LBPRGKRZSA-N	-1	3	264.325	1.471	1	30	in-vivo	CDEFHM
N#Cc1c2nnnn2c(=S)[n-]c1-c1ccc(F)cc1	ZINC000096932363	185131764	/nfs/dbraw/zinc/13/17/64/185131764.db2.gz	GTXZIPSMWOHGOU-UHFFFAOYSA-N	-1	3	272.268	1.486	1	30		CDEFHM
O=C(NO)c1cc([O-])cc(C(=O)NCc2ccccc2)c1	ZINC000028820437	171576522	/nfs/dbraw/zinc/57/65/22/171576522.db2.gz	HOAHETZAQIEQFF-UHFFFAOYSA-N	-1	3	286.287	1.441	1	30		CDEFHM
[O-]c1csc(NN=Cc2cccc(Cl)c2)n1	ZINC000045335855	175360649	/nfs/dbraw/zinc/36/06/49/175360649.db2.gz	WIFWLMOAXXFDDO-LFYBBSHMSA-N	-1	3	253.714	1.893	1	30		CDEFHM
COC(=O)/C=C/C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000040504319	174301229	/nfs/dbraw/zinc/30/12/29/174301229.db2.gz	GCTQBSBGXCPOBO-GORDUTHDSA-N	-1	3	274.228	1.132	1	30		CDEFHM
COC(=O)/C=C/C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000040504319	174301231	/nfs/dbraw/zinc/30/12/31/174301231.db2.gz	GCTQBSBGXCPOBO-GORDUTHDSA-N	-1	3	274.228	1.132	1	30		CDEFHM
Cc1ccc(-n2c(N)c(C#N)c3n[n-]c(N)c3c2=O)cc1	ZINC000005543634	170111042	/nfs/dbraw/zinc/11/10/42/170111042.db2.gz	WRCQTYRQPVWZCA-UHFFFAOYSA-N	-1	3	280.291	1.058	1	30		CDEFHM
Cc1ccc(-n2c(N)c(C#N)c3[n-]nc(N)c3c2=O)cc1	ZINC000005543634	170111043	/nfs/dbraw/zinc/11/10/43/170111043.db2.gz	WRCQTYRQPVWZCA-UHFFFAOYSA-N	-1	3	280.291	1.058	1	30		CDEFHM
CN1CCN(/C=N/N=C(\C=N\[O-])c2ccc(F)cc2)CC1	ZINC000008445157	170336654	/nfs/dbraw/zinc/33/66/54/170336654.db2.gz	INUFOHADAFDARY-HGAGMUQNSA-N	-1	3	291.330	1.266	1	30		CDEFHM
O=C(N[O-])[C@H]1COC(c2ccc(Br)cc2)=N1	ZINC000013474928	170553798	/nfs/dbraw/zinc/55/37/98/170553798.db2.gz	UWNPCBMUACWJFQ-MRVPVSSYSA-N	-1	3	285.097	1.100	1	30		CDEFHM
CN(CCCCc1ccccc1)C(=O)CC(=O)N[O-]	ZINC000035275524	172095419	/nfs/dbraw/zinc/09/54/19/172095419.db2.gz	NZHWCQMBNWYBSR-UHFFFAOYSA-N	-1	3	264.325	1.363	1	30		CDEFHM
COC1=CC(=O)C2=C(CCc3cc([O-])ccc32)C1=O	ZINC000044417132	175173360	/nfs/dbraw/zinc/17/33/60/175173360.db2.gz	SBMILRCXQPFDME-UHFFFAOYSA-N	-1	3	256.257	1.774	1	30	biogenic	CDEFHM
O=C(CCC1=CCN(Cc2cccc(Cl)c2)C1=O)N[O-]	ZINC000095575914	185011509	/nfs/dbraw/zinc/01/15/09/185011509.db2.gz	ASCBKSAJRJBJBM-UHFFFAOYSA-N	-1	3	294.738	1.894	1	30		CDEFHM
CC(=O)OC12C[C@@H]3C[C@@H](CC(CC(=O)N[O-])(C3)C1)C2	ZINC000095587477	185012040	/nfs/dbraw/zinc/01/20/40/185012040.db2.gz	XLTKJEDCQYCZPC-WHCAJBEMSA-N	-1	3	267.325	1.784	1	30		CDEFHM
CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[O-]	ZINC000095562847	185009029	/nfs/dbraw/zinc/00/90/29/185009029.db2.gz	PTWBNGNMMUMAJU-LBPRGKRZSA-N	-1	3	264.325	1.265	1	30		CDEFHM
CC(C)C[C@H](C(=O)N[O-])C(=O)N1CCc2ccccc2C1	ZINC000035269436	172091960	/nfs/dbraw/zinc/09/19/60/172091960.db2.gz	GBJVBWRLIJNVAV-CQSZACIVSA-N	-1	3	290.363	1.739	1	30		CDEFHM
O=C(C[C@H](O)c1cccc(Cl)c1Cl)N[O-]	ZINC000096931645	185132501	/nfs/dbraw/zinc/13/25/01/185132501.db2.gz	FOXDYWSFBSJBQQ-ZETCQYMHSA-N	-1	3	250.081	1.922	1	30		CDEFHM
O=C(N[O-])[C@H]1COC(c2cc(F)cc(C(F)(F)F)c2)=N1	ZINC000013474915	170554075	/nfs/dbraw/zinc/55/40/75/170554075.db2.gz	MJMYJVBFJHRDQH-MRVPVSSYSA-N	-1	3	292.188	1.495	1	30		CDEFHM
CC(C)COc1ccc(-c2cc(=O)[n-]c(N)n2)cc1C#N	ZINC000095561459	185009284	/nfs/dbraw/zinc/00/92/84/185009284.db2.gz	WVQWUBPIFLOXTK-UHFFFAOYSA-N	-1	3	284.319	1.926	1	30		CDEFHM
COC1=CC(=O)c2c(O)c(C)c(C[C@H](C)O)c([O-])c2C1=O	ZINC000006068775	170173801	/nfs/dbraw/zinc/17/38/01/170173801.db2.gz	SSJVITCQKXKAAS-LURJTMIESA-N	-1	3	292.287	1.239	1	30		CDEFHM
Cc1ccccc1CN1CCC=C(CCC(=O)N[O-])C1=O	ZINC000028955203	171581545	/nfs/dbraw/zinc/58/15/45/171581545.db2.gz	SVAGJGYWVRJTDF-UHFFFAOYSA-N	-1	3	288.347	1.939	1	30		CDEFHM
CC(C)C[C@H](C(=O)N[O-])C(=O)NCc1ccc(F)cc1	ZINC000035276495	172096860	/nfs/dbraw/zinc/09/68/60/172096860.db2.gz	GMLIKAZJCGOHNA-LBPRGKRZSA-N	-1	3	282.315	1.610	1	30		CDEFHM
O=C(N[O-])[C@@H]1COC(c2ccc(Br)cc2)=N1	ZINC000013474927	170554283	/nfs/dbraw/zinc/55/42/83/170554283.db2.gz	UWNPCBMUACWJFQ-QMMMGPOBSA-N	-1	3	285.097	1.100	1	30		CDEFHM
O=C(CCCc1cc(C(=O)N[O-])no1)Nc1ccccc1	ZINC000064553485	526454905	/nfs/dbraw/zinc/45/49/05/526454905.db2.gz	IHMBJSABRCKDDJ-UHFFFAOYSA-N	-1	3	289.291	1.755	1	30		CDEFHM
O=C(CCCCCCNC(=O)c1ccc[nH]1)N[O-]	ZINC000013490041	581101997	/nfs/dbraw/zinc/10/19/97/581101997.db2.gz	ZOFCVTKBZCTOHM-UHFFFAOYSA-N	-1	3	253.302	1.200	1	30		CDEFHM
O=C(CCC1=CCN(Cc2ccc(Cl)cc2)C1=O)N[O-]	ZINC000095575044	185011320	/nfs/dbraw/zinc/01/13/20/185011320.db2.gz	PDAXHSRKKCOFPG-UHFFFAOYSA-N	-1	3	294.738	1.894	1	30		CDEFHM
C=C(C)[C@H](O)Cc1c([O-])cc(O)c(C(C)=O)c1OC	ZINC000014819107	170646784	/nfs/dbraw/zinc/64/67/84/170646784.db2.gz	SWKMOSGQUUWFRB-SNVBAGLBSA-N	-1	3	266.293	1.789	1	30		CDEFHM
CC(C)C[C@@H](C(=O)N[O-])C(=O)NCc1ccccc1	ZINC000035276480	172096574	/nfs/dbraw/zinc/09/65/74/172096574.db2.gz	BOQZRPQZGWWCDJ-GFCCVEGCSA-N	-1	3	264.325	1.471	1	30	in-vivo	CDEFHM
O=C(N[O-])[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccnnc1	ZINC000103251570	185820452	/nfs/dbraw/zinc/82/04/52/185820452.db2.gz	LEMVZYKUQHTIBM-JHJVBQTASA-N	-1	3	255.277	1.479	1	30		CDEFHM
O=C(N[O-])[C@H](Cc1ccccc1)C(=O)NCc1ccncc1	ZINC000095572167	185010405	/nfs/dbraw/zinc/01/04/05/185010405.db2.gz	RVPIPYSTJHZFRC-CQSZACIVSA-N	-1	3	299.330	1.062	1	30		CDEFHM
O=C(CC(=O)NCc1ccc(C(F)(F)F)cc1)N[O-]	ZINC000035275497	172095860	/nfs/dbraw/zinc/09/58/60/172095860.db2.gz	LGYFPSQFHSAHBQ-UHFFFAOYSA-N	-1	3	276.214	1.217	1	30		CDEFHM
CCc1c([O-])c2c(cc1OC)C(=O)C(OC)=CC2=O	ZINC000015204999	170659320	/nfs/dbraw/zinc/65/93/20/170659320.db2.gz	KRSHMRFACGPISX-UHFFFAOYSA-N	-1	3	262.261	1.873	1	30		CDEFHM
C/C=C/C(=O)COC(=O)c1c(C)cc([O-])cc1O	ZINC000013334476	560214467	/nfs/dbraw/zinc/21/44/67/560214467.db2.gz	KIMBFCFJDPSYCZ-ONEGZZNKSA-N	-1	3	250.250	1.708	1	30	in-vitro	CDEFHM
O=C(C[C@@H](O)c1ccc(Cl)c(Cl)c1)N[O-]	ZINC000096931647	185131756	/nfs/dbraw/zinc/13/17/56/185131756.db2.gz	FLLNJABKBTYQGF-MRVPVSSYSA-N	-1	3	250.081	1.922	1	30		CDEFHM
CC(C)C[C@@H](C(=O)N[O-])C(=O)NCc1ccc(F)cc1	ZINC000035276502	172096852	/nfs/dbraw/zinc/09/68/52/172096852.db2.gz	GMLIKAZJCGOHNA-GFCCVEGCSA-N	-1	3	282.315	1.610	1	30		CDEFHM
O=C(CC(=O)N1CCC(Cc2ccccc2)CC1)N[O-]	ZINC000035276563	172097012	/nfs/dbraw/zinc/09/70/12/172097012.db2.gz	RTZXDQXWRRIVET-UHFFFAOYSA-N	-1	3	276.336	1.363	1	30		CDEFHM
O=C(CC1CCN(C(=O)c2ccccc2)CC1)N[O-]	ZINC000071296429	176112071	/nfs/dbraw/zinc/11/20/71/176112071.db2.gz	YZJUXIDYEAYREY-UHFFFAOYSA-N	-1	3	262.309	1.434	1	30		CDEFHM
N#Cc1cccc(CN2CC=C(CCC(=O)N[O-])C2=O)c1	ZINC000095576311	185011081	/nfs/dbraw/zinc/01/10/81/185011081.db2.gz	URLUYQGDEGQTIF-UHFFFAOYSA-N	-1	3	285.303	1.112	1	30		CDEFHM
CC(C)C[C@H](C(=O)N[O-])C(=O)NCCc1ccccc1	ZINC000035269428	172092236	/nfs/dbraw/zinc/09/22/36/172092236.db2.gz	WODYKKMWHBZSIB-ZDUSSCGKSA-N	-1	3	278.352	1.513	1	30	in-vivo	CDEFHM
O=C(N[O-])[C@H]1COC(c2ccc(C(F)(F)F)cc2)=N1	ZINC000013474920	170554093	/nfs/dbraw/zinc/55/40/93/170554093.db2.gz	RGIHLNUBYSKVFT-MRVPVSSYSA-N	-1	3	274.198	1.356	1	30		CDEFHM
COc1nc(C)nc(/N=C(\C)c2cc([O-])ccc2O)n1	ZINC000096932881	185131930	/nfs/dbraw/zinc/13/19/30/185131930.db2.gz	WYZDYBRQCXXZCK-VGOFMYFVSA-N	-1	3	274.280	1.741	1	30		CDEFHM
O=C(CNC(=O)c1ccc(C#Cc2ccccc2)cc1)N[O-]	ZINC000096910095	185128815	/nfs/dbraw/zinc/12/88/15/185128815.db2.gz	CMJSTQSIOWMVCT-UHFFFAOYSA-N	-1	3	294.310	1.322	1	30		CDEFHM
O=C(CC(=O)NCCCCc1ccccc1)N[O-]	ZINC000035275938	172096294	/nfs/dbraw/zinc/09/62/94/172096294.db2.gz	KQMYHMXKHYYUDY-UHFFFAOYSA-N	-1	3	250.298	1.021	1	30		CDEFHM
O=C(C[C@H](O)c1ccc(Cl)c(Cl)c1)N[O-]	ZINC000096931649	185132361	/nfs/dbraw/zinc/13/23/61/185132361.db2.gz	FLLNJABKBTYQGF-QMMMGPOBSA-N	-1	3	250.081	1.922	1	30		CDEFHM
O=C1C=C(SCCO)C(=O)c2c([O-])cccc21	ZINC000096914781	185129083	/nfs/dbraw/zinc/12/90/83/185129083.db2.gz	AIGQYMVFADNLKH-UHFFFAOYSA-N	-1	3	250.275	1.381	1	30		CDEFHM
CC1=C[C@H](O)[C@@]2(Oc3cccc([O-])c3C2=O)[C@H](C)C1=O	ZINC000049112274	520887612	/nfs/dbraw/zinc/88/76/12/520887612.db2.gz	XDGKYBXUQOUHSX-SXKNGAHQSA-N	-1	3	274.272	1.232	1	30		CDEFHM
O=C1[N-]C(=O)[C@@](CS)(CSCc2ccccc2)N1	ZINC000005889519	170150807	/nfs/dbraw/zinc/15/08/07/170150807.db2.gz	CFYCZWGZPDQOTF-GFCCVEGCSA-N	-1	3	282.390	1.428	1	30		CDEFHM
COc1cc(/C=N/[O-])nc(-c2ccccn2)c1OC	ZINC000013382342	560215945	/nfs/dbraw/zinc/21/59/45/560215945.db2.gz	WZBOHQZLZFLYKP-OVCLIPMQSA-N	-1	3	259.265	1.969	1	30	in-vitro	CDEFHM
O=C(NCc1ccccc1)N[C@H](C(=O)N[O-])c1ccccc1	ZINC000095564044	185010059	/nfs/dbraw/zinc/01/00/59/185010059.db2.gz	YEISWMLQPRJWOS-AWEZNQCLSA-N	-1	3	299.330	1.733	1	30		CDEFHM
O=C(CCC1=CCN(CCc2cccc(F)c2)C1=O)N[O-]	ZINC000038304184	174139735	/nfs/dbraw/zinc/13/97/35/174139735.db2.gz	FMALPJXNAZBNSC-UHFFFAOYSA-N	-1	3	292.310	1.422	1	30		CDEFHM
Cc1ccccc1CNC(=O)N[C@@H](CC(C)C)C(=O)N[O-]	ZINC000095590246	185014278	/nfs/dbraw/zinc/01/42/78/185014278.db2.gz	NYPQDKAFBOTHBO-ZDUSSCGKSA-N	-1	3	293.367	1.714	1	30		CDEFHM
COc1cc([O-])c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)OC(C)=C1	ZINC000045285182	175353448	/nfs/dbraw/zinc/35/34/48/175353448.db2.gz	GFWTXOGXHJBKBI-HNNXBMFYSA-N	-1	3	288.255	1.329	1	30		CDEFHM
COc1nc(C)nc(/N=C(\C)c2ccc(O)cc2[O-])n1	ZINC000096932880	185132284	/nfs/dbraw/zinc/13/22/84/185132284.db2.gz	SBVOHDRVGFWNNF-VGOFMYFVSA-N	-1	3	274.280	1.741	1	30		CDEFHM
COc1nc(C)nc(/N=C(\C)c2ccc([O-])cc2O)n1	ZINC000096932880	185132285	/nfs/dbraw/zinc/13/22/85/185132285.db2.gz	SBVOHDRVGFWNNF-VGOFMYFVSA-N	-1	3	274.280	1.741	1	30		CDEFHM
COCCN1c2ccccc2S[C@@H](CC(=O)N[O-])C1=O	ZINC000029244226	134754414	/nfs/dbraw/zinc/75/44/14/134754414.db2.gz	OFOKZPXQVSKVGW-NSHDSACASA-N	-1	3	296.348	1.036	1	30		CDEFHM
Cc1cccc(CN2CC=C(CCC(=O)N[O-])C2=O)c1	ZINC000095575291	185011338	/nfs/dbraw/zinc/01/13/38/185011338.db2.gz	ZKMBAGBVQCKSAY-UHFFFAOYSA-N	-1	3	274.320	1.549	1	30		CDEFHM
COc1ccccc1CN1CC=C(CCC(=O)N[O-])C1=O	ZINC000038328961	174139639	/nfs/dbraw/zinc/13/96/39/174139639.db2.gz	QZGWUDDYKCXKMW-UHFFFAOYSA-N	-1	3	290.319	1.249	1	30		CDEFHM
N#Cc1ccc(CN2CC=C(CCC(=O)N[O-])C2=O)cc1	ZINC000095574424	185010442	/nfs/dbraw/zinc/01/04/42/185010442.db2.gz	LSDMPZMQPSLSBS-UHFFFAOYSA-N	-1	3	285.303	1.112	1	30		CDEFHM
O=C(CC1CCN(C(=O)Cc2ccccc2)CC1)N[O-]	ZINC000071318861	176122491	/nfs/dbraw/zinc/12/24/91/176122491.db2.gz	GOPJFWZWHGFZNI-UHFFFAOYSA-N	-1	3	276.336	1.363	1	30		CDEFHM
CC(C)C[C@H](NC(=O)NCc1ccccc1F)C(=O)N[O-]	ZINC000095591851	185013715	/nfs/dbraw/zinc/01/37/15/185013715.db2.gz	JFUPFMYCQHYCQD-LBPRGKRZSA-N	-1	3	297.330	1.545	1	30		CDEFHM
CC(C)C[C@H](NC(=O)Nc1cccc(O)c1)C(=O)N[O-]	ZINC000095590709	185014572	/nfs/dbraw/zinc/01/45/72/185014572.db2.gz	ZTTSJEMEHNIISK-NSHDSACASA-N	-1	3	281.312	1.434	1	30		CDEFHM
C=C(C)[C@H](O)Cc1cc(C(=O)OC)cc(O)c1[O-]	ZINC000040424794	174259161	/nfs/dbraw/zinc/25/91/61/174259161.db2.gz	KVDSAANFJMQAKH-SNVBAGLBSA-N	-1	3	252.266	1.364	1	30		CDEFHM
C=CCCOc1ccc(C2=N[C@@H](C(=O)N[O-])CO2)cc1	ZINC000013474888	170553862	/nfs/dbraw/zinc/55/38/62/170553862.db2.gz	VZQLTAPRNYDQJD-GFCCVEGCSA-N	-1	3	276.292	1.292	1	30		CDEFHM
CC(=O)C=Cc1c(=O)[n-]cnc1Oc1ccc(O)cc1	ZINC000072142538	176323585	/nfs/dbraw/zinc/32/35/85/176323585.db2.gz	RPORAAHQTOQTLS-FARCUNLSSA-N	-1	3	272.260	1.870	1	30		CDEFHM
CC(C)C[C@H](C(=O)N[O-])C(=O)NC1Cc2ccccc2C1	ZINC000035275044	172095142	/nfs/dbraw/zinc/09/51/42/172095142.db2.gz	BFRPSBATVVQKHH-AWEZNQCLSA-N	-1	3	290.363	1.438	1	30		CDEFHM
O=C(CCC1=CCN(Cc2ccc(F)cc2)C1=O)N[O-]	ZINC000095573314	185010067	/nfs/dbraw/zinc/01/00/67/185010067.db2.gz	OZIMHLQNMLFRMT-UHFFFAOYSA-N	-1	3	278.283	1.380	1	30		CDEFHM
C=C1CO[C@@H]2Oc3ccc(CCC(=O)OC)c([O-])c3[C@H]12	ZINC000013480278	560217233	/nfs/dbraw/zinc/21/72/33/560217233.db2.gz	SJXYACLNLKSVSV-SWLSCSKDSA-N	-1	3	276.288	1.886	1	30	biogenic,in-vitro	CDEFHM
Cc1ccc(Nc2cc(=O)[n-]c(=O)[nH]2)cc1CS	ZINC000005497450	170104851	/nfs/dbraw/zinc/10/48/51/170104851.db2.gz	CLYHYZJTLDJJSP-UHFFFAOYSA-N	-1	3	263.322	1.545	1	30		CDEFHM
Cc1ccc(CCN2CC=C(CCC(=O)N[O-])C2=O)cc1	ZINC000038341277	174140152	/nfs/dbraw/zinc/14/01/52/174140152.db2.gz	BPYPLZHEGIAUQG-UHFFFAOYSA-N	-1	3	288.347	1.592	1	30		CDEFHM
CCOC(=O)/C=C/C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000040504316	174301050	/nfs/dbraw/zinc/30/10/50/174301050.db2.gz	UOSFJFSHCHADTN-ZZXKWVIFSA-N	-1	3	288.255	1.523	1	30		CDEFHM
CCOC(=O)/C=C/C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000040504316	174301052	/nfs/dbraw/zinc/30/10/52/174301052.db2.gz	UOSFJFSHCHADTN-ZZXKWVIFSA-N	-1	3	288.255	1.523	1	30		CDEFHM
CCCCCCCCNS(=O)(=O)[N-][C@@H]1CCOC1=O	ZINC000044146007	175146413	/nfs/dbraw/zinc/14/64/13/175146413.db2.gz	ROLJQVHWYDKSAF-LLVKDONJSA-N	-1	3	292.401	1.086	1	30		CDEFHM
CCOC([O-])=NC(=S)NN(C)C1=NCC(C)(C)S1	ZINC000006385551	170197388	/nfs/dbraw/zinc/19/73/88/170197388.db2.gz	JLJRKLQSICAXDV-UHFFFAOYSA-N	-1	3	290.414	1.747	1	30		CDEFHM
CCOC(=O)[N-]C(=S)NN(C)C1=NCC(C)(C)S1	ZINC000006385551	170197390	/nfs/dbraw/zinc/19/73/90/170197390.db2.gz	JLJRKLQSICAXDV-UHFFFAOYSA-N	-1	3	290.414	1.747	1	30		CDEFHM
O=C(CC(=O)NCCNc1cccc2ccccc21)N[O-]	ZINC000040576713	174341927	/nfs/dbraw/zinc/34/19/27/174341927.db2.gz	IZALZSOMVBBDTI-UHFFFAOYSA-N	-1	3	287.319	1.263	1	30		CDEFHM
O=C(CC(=O)NCc1cccc(-c2ccccc2)c1)N[O-]	ZINC000035276466	172096406	/nfs/dbraw/zinc/09/64/06/172096406.db2.gz	FKVBZDLUQPPZNE-UHFFFAOYSA-N	-1	3	284.315	1.865	1	30	in-vivo	CDEFHM
O=C(N[O-])[C@H]1COC(c2ccc(OC(F)(F)F)cc2)=N1	ZINC000013474883	170554350	/nfs/dbraw/zinc/55/43/50/170554350.db2.gz	XVBNJCBVZHHANI-MRVPVSSYSA-N	-1	3	290.197	1.236	1	30		CDEFHM
O=C1C=C2C[C@]3(O)COc4cc([O-])ccc4C3=C2CC1=O	ZINC000009302292	170370684	/nfs/dbraw/zinc/37/06/84/170370684.db2.gz	MLWIYODOURBGPI-INIZCTEOSA-N	-1	3	284.267	1.624	1	30		CDEFHM
CC(C)C[C@@H](C(=O)N[O-])C(=O)NC1Cc2ccccc2C1	ZINC000035275048	172095974	/nfs/dbraw/zinc/09/59/74/172095974.db2.gz	BFRPSBATVVQKHH-CQSZACIVSA-N	-1	3	290.363	1.438	1	30		CDEFHM
C=C(C)[C@@H](O)Cc1c([O-])cc(O)c(C(C)=O)c1OC	ZINC000014819109	560226697	/nfs/dbraw/zinc/22/66/97/560226697.db2.gz	SWKMOSGQUUWFRB-JTQLQIEISA-N	-1	3	266.293	1.789	1	30	biogenic,in-vitro	CDEFHM
COC1=CC(=O)c2c([O-])c3c(c(O)c2C1=O)C=C(C)OC3	ZINC000005767718	170138682	/nfs/dbraw/zinc/13/86/82/170138682.db2.gz	ZFYMKRBESCDJHI-UHFFFAOYSA-N	-1	3	288.255	1.898	1	30	biogenic,in-vitro	CDEFHM
COC1=CC(=O)c2c(O)c3c(c([O-])c2C1=O)C=C(C)OC3	ZINC000005767718	170138683	/nfs/dbraw/zinc/13/86/83/170138683.db2.gz	ZFYMKRBESCDJHI-UHFFFAOYSA-N	-1	3	288.255	1.898	1	30	biogenic,in-vitro	CDEFHM
COc1ccc(C=NNC(=N)c2ccncc2)c([O-])c1	ZINC000028570335	171564778	/nfs/dbraw/zinc/56/47/78/171564778.db2.gz	HKQYUQLGADEQLW-RQZCQDPDSA-N	-1	3	270.292	1.535	1	30		CDEFHM
C=C(C)[C@@H](O)Cc1cc(C(=O)OC)cc(O)c1[O-]	ZINC000040424796	174259028	/nfs/dbraw/zinc/25/90/28/174259028.db2.gz	KVDSAANFJMQAKH-JTQLQIEISA-N	-1	3	252.266	1.364	1	30		CDEFHM
COc1cc([O-])c2c(c1)C(=O)C1=C(C2=O)[C@H](O)OC(C)=C1	ZINC000045285180	175353498	/nfs/dbraw/zinc/35/34/98/175353498.db2.gz	GFWTXOGXHJBKBI-OAHLLOKOSA-N	-1	3	288.255	1.329	1	30		CDEFHM
O=C(N[O-])/C(=C\c1ccccc1)C(=O)NCc1ccncc1	ZINC000095579101	185011113	/nfs/dbraw/zinc/01/11/13/185011113.db2.gz	AARPXDCRBCEZAI-UVTDQMKNSA-N	-1	3	297.314	1.287	1	30		CDEFHM