smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-]	ZINC000096299574	130053176	/nfs/dbraw/zinc/05/31/76/130053176.db2.gz	KDRRPXZCECEJPS-CYBMUJFWSA-N	-1	3	462.300	2.741	50	30		JFEAHM
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)N(N=c2nc(C)cc(C)[n-]2)C1=S	ZINC000009933946	518846473	/nfs/dbraw/zinc/84/64/73/518846473.db2.gz	CSUUDGWHOCOQAM-SFHVURJKSA-N	-1	3	454.556	2.832	50	30		JFEAHM
C=CCOC(=O)c1sc2[n-]c(CN(CCOC)C[C@@H](O)c3ccccc3)nc(=O)c2c1C	ZINC000036206770	518979476	/nfs/dbraw/zinc/97/94/76/518979476.db2.gz	UXDRUZVAYRVREC-QGZVFWFLSA-N	-1	3	457.552	2.818	50	30		JFEAHM
C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1cc(Br)ccc1[O-]	ZINC000009226114	519207342	/nfs/dbraw/zinc/20/73/42/519207342.db2.gz	LLRAALGUFNCNPI-ZDUSSCGKSA-N	-1	3	453.362	2.987	50	30		JFEAHM
CCCCN1C(=O)[C@]([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)C(C(C)=O)=C1C	ZINC000009418561	520565019	/nfs/dbraw/zinc/56/50/19/520565019.db2.gz	NAZZHEBPJKRUTH-IBGZPJMESA-N	-1	3	475.489	2.730	50	30		JFEAHM
C[C@H](Sc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1)C(=O)Nc1sccc1C#N	ZINC000022419157	526000995	/nfs/dbraw/zinc/00/09/95/526000995.db2.gz	QBNXDZJVLYNNPS-VIFPVBQESA-N	-1	3	454.537	2.745	50	30		JFEAHM
NC(=NS(=O)(=O)c1ccc(N)cc1)[N-]C(=O)C(=Cc1ccccc1Cl)NC(=O)c1ccccc1	ZINC000003167645	526813153	/nfs/dbraw/zinc/81/31/53/526813153.db2.gz	MMSRMTRNRXUOEM-XSFVSMFZSA-N	-1	3	497.964	2.513	50	30		JFEAHM
Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(CCc3ccccc3)c2c(=O)n(C)c1=O	ZINC000009444440	527120606	/nfs/dbraw/zinc/12/06/06/527120606.db2.gz	OBQRMXVNUKLEEU-ZMOGYAJESA-N	-1	3	497.353	2.591	50	30		JFEAHM
C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccccc1[O-]	ZINC000002885147	554406066	/nfs/dbraw/zinc/40/60/66/554406066.db2.gz	YVTVGSQJFNMSNN-UHFFFAOYSA-N	-1	3	450.524	2.758	50	30		JFEAHM
CCCCCCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000005294900	554488068	/nfs/dbraw/zinc/48/80/68/554488068.db2.gz	RACDVARCOLXJIZ-UHFFFAOYSA-N	-1	3	463.336	2.918	50	30		JFEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000008883374	554778205	/nfs/dbraw/zinc/77/82/05/554778205.db2.gz	ILDIDMWMTHYCTM-UHFFFAOYSA-N	-1	3	469.567	2.686	50	30		JFEAHM
COc1cc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(Br)c1[O-]	ZINC000018201144	556308686	/nfs/dbraw/zinc/30/86/86/556308686.db2.gz	CAOZOSZPTPSWEK-CYBMUJFWSA-N	-1	3	468.263	2.705	50	30		JFEAHM
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C([O-])=C12	ZINC000106336468	569854066	/nfs/dbraw/zinc/85/40/66/569854066.db2.gz	AJSNFODMFXEQAY-JTDSTZFVSA-N	-1	3	498.413	2.679	50	30		JFEAHM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2)cc1	ZINC000102544993	130200366	/nfs/dbraw/zinc/20/03/66/130200366.db2.gz	ZTZUAEVEQXGTNU-MRJHHRETSA-N	-1	3	464.499	2.969	50	30		JFEAHM
CN(C)CCCN1C(=O)C(=O)C(=C([O-])c2cc3ccccc3o2)[C@@]12c1ccccc1N(C)C2=O	ZINC000102613738	130224421	/nfs/dbraw/zinc/22/44/21/130224421.db2.gz	XWFDRARAFGFLML-CESHLQFJSA-N	-1	3	459.502	2.937	50	30		JFEAHM
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)N(N=c2nc(C)cc(C)[n-]2)C1=S	ZINC000009933945	518843376	/nfs/dbraw/zinc/84/33/76/518843376.db2.gz	CSUUDGWHOCOQAM-GOSISDBHSA-N	-1	3	454.556	2.832	50	30		JFEAHM
C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1cc(Br)ccc1[O-]	ZINC000009226116	519207220	/nfs/dbraw/zinc/20/72/20/519207220.db2.gz	LLRAALGUFNCNPI-CYBMUJFWSA-N	-1	3	453.362	2.987	50	30		JFEAHM
Cc1ccc(Cn2c(NN=Cc3cc(Br)ccc3[O-])nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000005356414	554489011	/nfs/dbraw/zinc/48/90/11/554489011.db2.gz	KDWLGSJZSAYUKG-BHGWPJFGSA-N	-1	3	497.353	2.705	50	30		JFEAHM
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1[O-]	ZINC000006576664	554551957	/nfs/dbraw/zinc/55/19/57/554551957.db2.gz	YFNQXFWZDSWJQG-KJRLAJNESA-N	-1	3	452.301	2.809	50	30		JFEAHM
N#Cc1cccc(NC(=O)COC(=O)CC[N-]S(=O)(=O)c2c(Cl)cccc2Cl)c1	ZINC000021971505	555858221	/nfs/dbraw/zinc/85/82/21/555858221.db2.gz	XKCJEPMSPOFVMD-UHFFFAOYSA-N	-1	3	456.307	2.715	50	30		JFEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(Cc2ccc(Br)s2)CC1	ZINC000012948945	556159131	/nfs/dbraw/zinc/15/91/31/556159131.db2.gz	DKEOQKGKICKTIK-UHFFFAOYSA-N	-1	3	463.401	2.964	50	30		JFEAHM
COC(=O)c1sccc1N1C(=O)C2=C(C3C(=O)c4ccccc4C3=O)N[C@H](c3ccccn3)C2=C1[O-]	ZINC000100326793	569757510	/nfs/dbraw/zinc/75/75/10/569757510.db2.gz	LEXVLUIKHGUXOM-YQVWRLOYSA-N	-1	3	499.504	2.713	50	30		JFEAHM
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C([O-])=C12	ZINC000100910817	569775201	/nfs/dbraw/zinc/77/52/01/569775201.db2.gz	AJSNFODMFXEQAY-TXPKVOOTSA-N	-1	3	498.413	2.679	50	30		JFEAHM
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C21	ZINC000221544178	569883751	/nfs/dbraw/zinc/88/37/51/569883751.db2.gz	XQLGFDHONDELJD-MDZRGWNJSA-N	-1	3	499.306	2.967	50	30		JFEAHM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2)cc1	ZINC000102545000	130200174	/nfs/dbraw/zinc/20/01/74/130200174.db2.gz	ZTZUAEVEQXGTNU-JBCNATCCSA-N	-1	3	464.499	2.969	50	30		JFEAHM
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000004787597	523970630	/nfs/dbraw/zinc/97/06/30/523970630.db2.gz	DCINNQZENLZGPP-JPJOULJCSA-N	-1	3	493.940	2.857	50	30		JFEAHM
Cc1oc(-c2ccccc2[N-]S(=O)(=O)N(C)C)nc1CNC(=O)c1ccc(C#CC(C)(C)O)cc1	ZINC000014996145	526743166	/nfs/dbraw/zinc/74/31/66/526743166.db2.gz	VGSPCMXHTXWSKO-UHFFFAOYSA-N	-1	3	496.589	2.921	50	30		JFEAHM
COCCNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2[O-])c2nc3ccccc3nc21	ZINC000002253774	554117141	/nfs/dbraw/zinc/11/71/41/554117141.db2.gz	LJBFQASYPHWIQD-OPEKNORGSA-N	-1	3	483.326	2.893	50	30		JFEAHM
O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cccc([N+](=O)[O-])c3)nc(N3CCOCC3)n2)cc1	ZINC000008872678	554769278	/nfs/dbraw/zinc/76/92/78/554769278.db2.gz	DERGHNIZQYMION-FYJGNVAPSA-N	-1	3	465.430	2.714	50	30		JFEAHM
COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-]	ZINC000019901234	555535444	/nfs/dbraw/zinc/53/54/44/555535444.db2.gz	OOAHBNONLJRKMW-LJQANCHMSA-N	-1	3	477.355	2.990	50	30		JFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c([O-])c1	ZINC000020309809	555767380	/nfs/dbraw/zinc/76/73/80/555767380.db2.gz	URAOBOGEOHIEBZ-FQEVSTJZSA-N	-1	3	455.467	2.839	50	30		JFEAHM
COc1ccc(OC)c(/C=C2\Oc3c(cc(CN[C@@H]4CCS(=O)(=O)C4)c([O-])c3C)C2=O)c1	ZINC000057312236	569596343	/nfs/dbraw/zinc/59/63/43/569596343.db2.gz	VOHAJXOTMIVLAY-HSGPEQJXSA-N	-1	3	459.520	2.611	50	30		JFEAHM
O=[N+]([O-])c1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1	ZINC000252609849	570085960	/nfs/dbraw/zinc/08/59/60/570085960.db2.gz	HWGAMDYVAQNIHJ-UHFFFAOYSA-N	-1	3	465.430	2.714	50	30		JFEAHM
CN(C)CCCN1C(=O)C(=O)C(=C([O-])c2cc3ccccc3o2)[C@]12c1ccccc1N(C)C2=O	ZINC000102613731	130224272	/nfs/dbraw/zinc/22/42/72/130224272.db2.gz	XWFDRARAFGFLML-KEXKVVAXSA-N	-1	3	459.502	2.937	50	30		JFEAHM
C#CCOC[C@@H](O)CN(Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1)C(C)C	ZINC000036207709	518305200	/nfs/dbraw/zinc/30/52/00/518305200.db2.gz	APIIJYKCHPNITM-KRWDZBQOSA-N	-1	3	471.579	2.890	50	30		JFEAHM
C#CCOC[C@H](O)CN(Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1)C(C)C	ZINC000036207710	518313332	/nfs/dbraw/zinc/31/33/32/518313332.db2.gz	APIIJYKCHPNITM-QGZVFWFLSA-N	-1	3	471.579	2.890	50	30		JFEAHM
C=CCNC(=O)NC(=O)COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2c(C)cc(C)cc2C)c1	ZINC000009129176	518906664	/nfs/dbraw/zinc/90/66/64/518906664.db2.gz	KLUBIHDISMSWPR-UHFFFAOYSA-N	-1	3	473.551	2.890	50	30		JFEAHM
CCOC(=O)C(C#N)=N[N-]c1ccc(C(=O)Nc2ccc(NN=C(C#N)C(=O)OCC)cc2)cc1	ZINC000016666928	520399051	/nfs/dbraw/zinc/39/90/51/520399051.db2.gz	BXLRIZHIFMKWSX-CZYCKNNWSA-N	-1	3	475.465	2.648	50	30		JFEAHM
N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)CCC2	ZINC000012860729	556119318	/nfs/dbraw/zinc/11/93/18/556119318.db2.gz	SHUHLPITWKSIBL-UHFFFAOYSA-N	-1	3	457.537	2.980	50	30		JFEAHM
COC(=O)c1sccc1N1C(=O)C2=C(C3C(=O)c4ccccc4C3=O)N[C@@H](c3ccccn3)C2=C1[O-]	ZINC000100326792	569757477	/nfs/dbraw/zinc/75/74/77/569757477.db2.gz	LEXVLUIKHGUXOM-LMMKCTJWSA-N	-1	3	499.504	2.713	50	30		JFEAHM
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C([O-])=C12	ZINC000100910821	569775209	/nfs/dbraw/zinc/77/52/09/569775209.db2.gz	AJSNFODMFXEQAY-FRQCXROJSA-N	-1	3	498.413	2.679	50	30		JFEAHM
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Br)c1[O-]	ZINC000004110571	194379386	/nfs/dbraw/zinc/37/93/86/194379386.db2.gz	YFNQXFWZDSWJQG-SEFYAATASA-N	-1	3	452.301	2.809	50	30		JFEAHM
C#CCOC[C@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1	ZINC000036207401	518313526	/nfs/dbraw/zinc/31/35/26/518313526.db2.gz	CZMMQRZCCBZUBV-LJQANCHMSA-N	-1	3	483.590	2.871	50	30		JFEAHM
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)[N-]N2C(=O)NC3(CCCCC3)C2=O)c1	ZINC000009644947	518819564	/nfs/dbraw/zinc/81/95/64/518819564.db2.gz	APFAHVYZFSLBCA-UHFFFAOYSA-N	-1	3	482.562	2.967	50	30		JFEAHM
CCCCN1C(=O)[C@@]([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)C(C(C)=O)=C1C	ZINC000012419980	520562577	/nfs/dbraw/zinc/56/25/77/520562577.db2.gz	NAZZHEBPJKRUTH-LJQANCHMSA-N	-1	3	475.489	2.730	50	30		JFEAHM
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000020309790	522172784	/nfs/dbraw/zinc/17/27/84/522172784.db2.gz	PNSFLGFCQVZBGE-NRFANRHFSA-N	-1	3	468.506	2.717	50	30		JFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c([O-])c1	ZINC000020309768	555767444	/nfs/dbraw/zinc/76/74/44/555767444.db2.gz	RALOYTJAHCLDAA-FQEVSTJZSA-N	-1	3	455.467	2.839	50	30		JFEAHM
COc1cc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(Br)c1[O-]	ZINC000018201142	556308630	/nfs/dbraw/zinc/30/86/30/556308630.db2.gz	CAOZOSZPTPSWEK-ZDUSSCGKSA-N	-1	3	468.263	2.705	50	30		JFEAHM
COc1ccc(OC)c(/C=C2\Oc3c(cc(CN[C@H]4CCS(=O)(=O)C4)c([O-])c3C)C2=O)c1	ZINC000057312241	569596275	/nfs/dbraw/zinc/59/62/75/569596275.db2.gz	VOHAJXOTMIVLAY-OBLBUWMUSA-N	-1	3	459.520	2.611	50	30		JFEAHM
N#CCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]2CCCO2)c1)c1ccccc1	ZINC000039974814	569812710	/nfs/dbraw/zinc/81/27/10/569812710.db2.gz	ZZTWOYMWXMLKMA-SFHVURJKSA-N	-1	3	491.953	2.511	50	30		JFEAHM
C#CCOC[C@H](O)CN(CCOC)Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[n-]1	ZINC000036207083	518310596	/nfs/dbraw/zinc/31/05/96/518310596.db2.gz	BSQWWSREWPJEEO-GOSISDBHSA-N	-1	3	455.580	2.728	50	30		JFEAHM
C=CCOC(=O)c1sc2[n-]c(CN(CCOC)C[C@H](O)c3ccccc3)nc(=O)c2c1C	ZINC000036206769	518982394	/nfs/dbraw/zinc/98/23/94/518982394.db2.gz	UXDRUZVAYRVREC-KRWDZBQOSA-N	-1	3	457.552	2.818	50	30		JFEAHM
CN(C)c1ccc(C=[NH+][N-]c2nc3c(c([O-])nc(=O)n3C)n2Cc2cccc(Br)c2)cc1	ZINC000033568155	522135744	/nfs/dbraw/zinc/13/57/44/522135744.db2.gz	WFUGAWYBZZCSQS-MSXFZWOLSA-N	-1	3	496.369	2.746	50	30		JFEAHM
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cccc([O-])c4)c(=O)n32)c(OC)c1	ZINC000001186883	525392046	/nfs/dbraw/zinc/39/20/46/525392046.db2.gz	JKRRSNXFOMMYQP-IYMWYRQMSA-N	-1	3	450.516	2.547	50	30		JFEAHM
N#Cc1ccccc1Cn1nnc2c1nc([C@@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)[n-]c2=O	ZINC000008613505	526739811	/nfs/dbraw/zinc/73/98/11/526739811.db2.gz	WDTDIPGMRCZRNO-QGZVFWFLSA-N	-1	3	493.524	2.554	50	30		JFEAHM
COc1cc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc(I)c1[O-]	ZINC000001499647	553977355	/nfs/dbraw/zinc/97/73/55/553977355.db2.gz	PIMYWGBFPZEHMH-QGMBQPNBSA-N	-1	3	452.256	2.590	50	30		JFEAHM
O=C1CN(/N=C/c2cc(Br)ccc2[O-])C(=O)[C@@H]2Cc3c([nH]c4ccccc43)CN12	ZINC000002149170	554068338	/nfs/dbraw/zinc/06/83/38/554068338.db2.gz	GMJSYKVPAIOWSY-WVZWPQFDSA-N	-1	3	453.296	2.766	50	30	biogenic	JFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c([O-])c1	ZINC000020309714	555767451	/nfs/dbraw/zinc/76/74/51/555767451.db2.gz	FWZDGGINGVSILR-OAQYLSRUSA-N	-1	3	470.522	2.948	50	30		JFEAHM
N#Cc1c(N)n[nH]c1CCCNC(=O)c1cc(S(=O)(=O)[N-]Cc2ccco2)c(Cl)cc1Cl	ZINC000012559949	556051490	/nfs/dbraw/zinc/05/14/90/556051490.db2.gz	GXCAAPGWOXGHLW-UHFFFAOYSA-N	-1	3	497.364	2.604	50	30		JFEAHM
N#CC1(NC(=O)COC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2ccccc2F)CCCCC1	ZINC000012933683	556149701	/nfs/dbraw/zinc/14/97/01/556149701.db2.gz	MBMQXMJOLXQXES-FQEVSTJZSA-N	-1	3	487.553	2.601	50	30		JFEAHM
C=CCCOc1ccc(-c2nnc(CCC(=O)NCCN3CCCCC3)c(=O)[n-]2)cc1OC	ZINC000034767447	569658775	/nfs/dbraw/zinc/65/87/75/569658775.db2.gz	RXBNOBFWVAITNA-UHFFFAOYSA-N	-1	3	455.559	2.742	50	30		JFEAHM
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C([O-])=C21	ZINC000221544060	569883722	/nfs/dbraw/zinc/88/37/22/569883722.db2.gz	AJSNFODMFXEQAY-MDZRGWNJSA-N	-1	3	498.413	2.679	50	30		JFEAHM
COC(=O)c1sccc1N1C(=O)C2=C(C3C(=O)c4ccccc4C3=O)N[C@H](c3ccccn3)C2=C1[O-]	ZINC000252427942	570080238	/nfs/dbraw/zinc/08/02/38/570080238.db2.gz	LEXVLUIKHGUXOM-JENIJYKNSA-N	-1	3	499.504	2.713	50	30		JFEAHM
O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cccc([N+](=O)[O-])c3)nc(N3CCOCC3)n2)cc1	ZINC000252598927	570084903	/nfs/dbraw/zinc/08/49/03/570084903.db2.gz	DERGHNIZQYMION-UHFFFAOYSA-N	-1	3	465.430	2.714	50	30		JFEAHM
N#Cc1ccccc1Cn1nnc2c1nc([C@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)[n-]c2=O	ZINC000008613508	526740481	/nfs/dbraw/zinc/74/04/81/526740481.db2.gz	WDTDIPGMRCZRNO-KRWDZBQOSA-N	-1	3	493.524	2.554	50	30		JFEAHM
Cn1cc(I)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCC3)n1	ZINC000008457060	569591685	/nfs/dbraw/zinc/59/16/85/569591685.db2.gz	NJRKOUCFOZZGCC-UHFFFAOYSA-N	-1	3	471.349	2.963	50	30		JFEAHM
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C12	ZINC000100910826	569775372	/nfs/dbraw/zinc/77/53/72/569775372.db2.gz	XQLGFDHONDELJD-FCEWJHQRSA-N	-1	3	499.306	2.967	50	30		JFEAHM
CCOc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1O	ZINC000252631206	570089391	/nfs/dbraw/zinc/08/93/91/570089391.db2.gz	VJPLWOKIYOQLKA-UHFFFAOYSA-N	-1	3	480.485	2.910	50	30		JFEAHM
C=CCOC(=O)c1sc2[n-]c(CN(CCOC)C[C@@H](O)COc3ccccc3)nc(=O)c2c1C	ZINC000036207345	518979115	/nfs/dbraw/zinc/97/91/15/518979115.db2.gz	UPMYBXVWEKOPIW-QGZVFWFLSA-N	-1	3	487.578	2.524	50	30		JFEAHM
CCCCCCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000036237433	520140511	/nfs/dbraw/zinc/14/05/11/520140511.db2.gz	RACDVARCOLXJIZ-NHDPSOOVSA-N	-1	3	463.336	2.918	50	30		JFEAHM
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000004787583	523970434	/nfs/dbraw/zinc/97/04/34/523970434.db2.gz	DCINNQZENLZGPP-BAXPTACRSA-N	-1	3	493.940	2.857	50	30		JFEAHM
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000004787605	523970509	/nfs/dbraw/zinc/97/05/09/523970509.db2.gz	DCINNQZENLZGPP-JVMOKEISSA-N	-1	3	493.940	2.857	50	30		JFEAHM
N#Cc1c(NC(=O)COC(=O)c2c[nH]c(=O)[n-]c2=O)oc(-c2ccccc2)c1-c1ccccc1	ZINC000002638009	554258367	/nfs/dbraw/zinc/25/83/67/554258367.db2.gz	GYEGSJBNUBFXLI-UHFFFAOYSA-N	-1	3	456.414	2.657	50	30		JFEAHM
COc1cc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CCC3)cc(I)c1O	ZINC000018195833	556302694	/nfs/dbraw/zinc/30/26/94/556302694.db2.gz	LIWWHSMMTRMNFB-LBPRGKRZSA-N	-1	3	453.236	2.999	50	30		JFEAHM
N#CC1(NC(=O)CSc2nc(C3CC3)nc3c2c(=O)[n-]c(=O)n3C2CC2)CCCCCC1	ZINC000032907158	556531824	/nfs/dbraw/zinc/53/18/24/556531824.db2.gz	JJPJJNPIRPKORE-UHFFFAOYSA-N	-1	3	454.556	2.517	50	30		JFEAHM
C#CCOC[C@@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1	ZINC000036207400	518305239	/nfs/dbraw/zinc/30/52/39/518305239.db2.gz	CZMMQRZCCBZUBV-IBGZPJMESA-N	-1	3	483.590	2.871	50	30		JFEAHM
COc1cc(Br)cc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)c1[O-]	ZINC000004181181	522024561	/nfs/dbraw/zinc/02/45/61/522024561.db2.gz	SAKWIGCODCHZAE-SRZZPIQSSA-N	-1	3	463.313	2.862	50	30		JFEAHM
COc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCN(C)CC3)n2)cc1OC	ZINC000014921262	523449527	/nfs/dbraw/zinc/44/95/27/523449527.db2.gz	PZLLAMPRUVUEJT-BUVRLJJBSA-N	-1	3	493.528	2.738	50	30		JFEAHM
Cn1c2ccccc2nc1C(C#N)=C([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	ZINC000006134559	527117329	/nfs/dbraw/zinc/11/73/29/527117329.db2.gz	MDTKQJHETJHBLN-INIZCTEOSA-N	-1	3	458.927	2.738	50	30		JFEAHM
C=CCSc1nnc([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)s1	ZINC000002710175	554297056	/nfs/dbraw/zinc/29/70/56/554297056.db2.gz	GOCOXVVYPFDGII-UHFFFAOYSA-N	-1	3	460.990	2.743	50	30		JFEAHM
C=CCOc1ccccc1CN1c2ccccc2[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O	ZINC000008843679	554741009	/nfs/dbraw/zinc/74/10/09/554741009.db2.gz	HCSAIJOCRWHJBJ-HSZRJFAPSA-N	-1	3	450.520	2.953	50	30		JFEAHM
COc1ccccc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1	ZINC000008872680	554769242	/nfs/dbraw/zinc/76/92/42/554769242.db2.gz	PVVWVDYBQFMUIC-HYARGMPZSA-N	-1	3	450.459	2.815	50	30		JFEAHM
C=CCOc1c(I)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OC	ZINC000013942291	555653361	/nfs/dbraw/zinc/65/33/61/555653361.db2.gz	PQJHDMLDARXVJI-JYRVWZFOSA-N	-1	3	458.277	2.971	50	30		JFEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(Cc2csc(-c3ccco3)n2)CC1	ZINC000022989981	555995750	/nfs/dbraw/zinc/99/57/50/555995750.db2.gz	WGMRDNMISRVQLT-UHFFFAOYSA-N	-1	3	451.552	2.857	50	30		JFEAHM
COC(=O)c1sccc1N1C(=O)C2=C(C3C(=O)c4ccccc4C3=O)N[C@H](c3ccccn3)C2=C1[O-]	ZINC000100326796	569757467	/nfs/dbraw/zinc/75/74/67/569757467.db2.gz	LEXVLUIKHGUXOM-ZHALLVOQSA-N	-1	3	499.504	2.713	50	30		JFEAHM
COC(=O)c1sccc1N1C(=O)C2=C(C3C(=O)c4ccccc4C3=O)N[C@@H](c3ccccn3)C2=C1[O-]	ZINC000100326790	569757484	/nfs/dbraw/zinc/75/74/84/569757484.db2.gz	LEXVLUIKHGUXOM-SCTDSRPQSA-N	-1	3	499.504	2.713	50	30		JFEAHM
C=CCOC(=O)c1sc2[n-]c(CN(CCOC)C[C@H](O)COc3ccccc3)nc(=O)c2c1C	ZINC000036207344	518981886	/nfs/dbraw/zinc/98/18/86/518981886.db2.gz	UPMYBXVWEKOPIW-KRWDZBQOSA-N	-1	3	487.578	2.524	50	30		JFEAHM
CCCCCCn1c(N=NCc2cc(Br)c([O-])c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000009057727	520138822	/nfs/dbraw/zinc/13/88/22/520138822.db2.gz	RTRLMCUXFJTNKI-SSDVNMTOSA-N	-1	3	493.362	2.926	50	30		JFEAHM
COC(=O)[C@]1(N2CCOCC2)C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1	ZINC000013810429	524015232	/nfs/dbraw/zinc/01/52/32/524015232.db2.gz	JOMBKMPTSWUTPN-QHCPKHFHSA-N	-1	3	456.882	2.583	50	30		JFEAHM
[O-]c1ccc(Br)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1	ZINC000004119356	526341645	/nfs/dbraw/zinc/34/16/45/526341645.db2.gz	CNOXGCCSMVYXIU-FYJGNVAPSA-N	-1	3	462.352	2.613	50	30		JFEAHM
[O-]c1ccc(Br)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCOCC2)n1	ZINC000004119356	526341652	/nfs/dbraw/zinc/34/16/52/526341652.db2.gz	CNOXGCCSMVYXIU-FYJGNVAPSA-N	-1	3	462.352	2.613	50	30		JFEAHM
COC(=O)[C@@]1(N2CCOCC2)C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1	ZINC000020025582	555603512	/nfs/dbraw/zinc/60/35/12/555603512.db2.gz	JOMBKMPTSWUTPN-HSZRJFAPSA-N	-1	3	456.882	2.583	50	30		JFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c([O-])c1	ZINC000020309813	555767179	/nfs/dbraw/zinc/76/71/79/555767179.db2.gz	OYMDNQOTVKTGNH-JOCHJYFZSA-N	-1	3	470.522	2.948	50	30		JFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)c([O-])c1	ZINC000020309718	555767421	/nfs/dbraw/zinc/76/74/21/555767421.db2.gz	FWZDGGINGVSILR-NRFANRHFSA-N	-1	3	470.522	2.948	50	30		JFEAHM
COC(=O)c1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCN(C)C)cc1	ZINC000020309883	555767722	/nfs/dbraw/zinc/76/77/22/555767722.db2.gz	UPAYKNSYARTBPB-NRFANRHFSA-N	-1	3	452.507	2.936	50	30		JFEAHM
COC(=O)c1sccc1N1C(=O)C2=C(C3C(=O)c4ccccc4C3=O)N[C@H](c3ccccn3)C2=C1[O-]	ZINC000221535432	569883623	/nfs/dbraw/zinc/88/36/23/569883623.db2.gz	LEXVLUIKHGUXOM-ZIFCJYIRSA-N	-1	3	499.504	2.713	50	30		JFEAHM
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NC[C@H]3CCCO3)c([O-])c2c1	ZINC000009495290	518819674	/nfs/dbraw/zinc/81/96/74/518819674.db2.gz	VQDAQZJZQGXLKP-GOSISDBHSA-N	-1	3	467.547	2.818	50	30		JFEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Br)cc1	ZINC000009124129	519368814	/nfs/dbraw/zinc/36/88/14/519368814.db2.gz	CLQPOPZPVQEMJE-INIZCTEOSA-N	-1	3	451.298	2.586	50	30		JFEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Br)cc1	ZINC000009124129	519368823	/nfs/dbraw/zinc/36/88/23/519368823.db2.gz	CLQPOPZPVQEMJE-INIZCTEOSA-N	-1	3	451.298	2.586	50	30		JFEAHM
Cc1cc(C)nc(N=C([N-]C(=O)CN2C(=O)c3ccccc3C2=O)NCCc2c[nH]c3ccccc23)n1	ZINC000014671511	524576247	/nfs/dbraw/zinc/57/62/47/524576247.db2.gz	UOPJUZUBSWMGHA-UHFFFAOYSA-N	-1	3	495.543	2.998	50	30		JFEAHM
Cc1ccc(S(=O)(=O)N=C([O-])NCCCN2CCCN(C(=O)OC(C)(C)C)CC2)cc1	ZINC000019834515	555506384	/nfs/dbraw/zinc/50/63/84/555506384.db2.gz	MVPSCRWUVLRKEJ-UHFFFAOYSA-N	-1	3	454.593	2.520	50	30		JFEAHM
Cc1ccc(S(=O)([O-])=NC(=O)NCCCN2CCCN(C(=O)OC(C)(C)C)CC2)cc1	ZINC000019834515	555506387	/nfs/dbraw/zinc/50/63/87/555506387.db2.gz	MVPSCRWUVLRKEJ-UHFFFAOYSA-N	-1	3	454.593	2.520	50	30		JFEAHM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCCN2CCCN(C(=O)OC(C)(C)C)CC2)cc1	ZINC000019834515	555506389	/nfs/dbraw/zinc/50/63/89/555506389.db2.gz	MVPSCRWUVLRKEJ-UHFFFAOYSA-N	-1	3	454.593	2.520	50	30		JFEAHM
C=CCN1C(=O)[C@]([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)N=C1c1ccccc1	ZINC000019939529	555557443	/nfs/dbraw/zinc/55/74/43/555557443.db2.gz	KDGANIOCVFAMLW-FQEVSTJZSA-N	-1	3	480.468	2.657	50	30		JFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c([O-])c1	ZINC000020309804	555767192	/nfs/dbraw/zinc/76/71/92/555767192.db2.gz	URAOBOGEOHIEBZ-HXUWFJFHSA-N	-1	3	455.467	2.839	50	30		JFEAHM
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCN(C)C)cc1	ZINC000020309887	555767607	/nfs/dbraw/zinc/76/76/07/555767607.db2.gz	UPAYKNSYARTBPB-OAQYLSRUSA-N	-1	3	452.507	2.936	50	30		JFEAHM
COc1cc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CCC3)cc(I)c1O	ZINC000018195831	556302636	/nfs/dbraw/zinc/30/26/36/556302636.db2.gz	LIWWHSMMTRMNFB-GFCCVEGCSA-N	-1	3	453.236	2.999	50	30		JFEAHM
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C([O-])=C12	ZINC000100910819	569775230	/nfs/dbraw/zinc/77/52/30/569775230.db2.gz	AJSNFODMFXEQAY-FCEWJHQRSA-N	-1	3	498.413	2.679	50	30		JFEAHM
NC(=NS(=O)(=O)c1ccc(N)cc1)[N-]C(=O)C(=Cc1ccccc1Cl)NC(=O)c1ccccc1	ZINC000021487191	526812322	/nfs/dbraw/zinc/81/23/22/526812322.db2.gz	MMSRMTRNRXUOEM-ZHZULCJRSA-N	-1	3	497.964	2.513	50	30		JFEAHM
C=CCOc1ccccc1CN1c2ccccc2[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O	ZINC000008843680	554740938	/nfs/dbraw/zinc/74/09/38/554740938.db2.gz	HCSAIJOCRWHJBJ-QHCPKHFHSA-N	-1	3	450.520	2.953	50	30		JFEAHM
Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(CCc3ccccc3)c2c(=O)[nH]c1=O	ZINC000008926170	554822496	/nfs/dbraw/zinc/82/24/96/554822496.db2.gz	DVYRPIFNZKAWCR-FSJBWODESA-N	-1	3	483.326	2.580	50	30		JFEAHM
C#CCOc1c(I)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OCC	ZINC000013941939	555652676	/nfs/dbraw/zinc/65/26/76/555652676.db2.gz	UXVWAKIOOLYPNL-ZROIWOOFSA-N	-1	3	470.288	2.808	50	30		JFEAHM
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000020309794	555767220	/nfs/dbraw/zinc/76/72/20/555767220.db2.gz	PNSFLGFCQVZBGE-OAQYLSRUSA-N	-1	3	468.506	2.717	50	30		JFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c([O-])c1	ZINC000020309722	555767235	/nfs/dbraw/zinc/76/72/35/555767235.db2.gz	BHTHWRWHVHBOQK-JOCHJYFZSA-N	-1	3	470.522	2.948	50	30		JFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c([O-])c1	ZINC000020309766	555767345	/nfs/dbraw/zinc/76/73/45/555767345.db2.gz	RALOYTJAHCLDAA-HXUWFJFHSA-N	-1	3	455.467	2.839	50	30		JFEAHM
COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nnnn32)cc(I)c1[O-]	ZINC000018195945	556302825	/nfs/dbraw/zinc/30/28/25/556302825.db2.gz	ZXBHRLAJGOXPBU-CQSZACIVSA-N	-1	3	467.267	2.650	50	30		JFEAHM
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C12	ZINC000100910828	569775425	/nfs/dbraw/zinc/77/54/25/569775425.db2.gz	XQLGFDHONDELJD-FRQCXROJSA-N	-1	3	499.306	2.967	50	30		JFEAHM
COc1cc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc(Br)c1[O-]	ZINC000051367100	569852363	/nfs/dbraw/zinc/85/23/63/569852363.db2.gz	OXRWZIYVRPQLCN-CQSZACIVSA-N	-1	3	482.290	2.715	50	30		JFEAHM
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C12	ZINC000106336476	569854043	/nfs/dbraw/zinc/85/40/43/569854043.db2.gz	XQLGFDHONDELJD-JTDSTZFVSA-N	-1	3	499.306	2.967	50	30		JFEAHM
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NC[C@@H]3CCCO3)c([O-])c2c1	ZINC000009495287	518818770	/nfs/dbraw/zinc/81/87/70/518818770.db2.gz	VQDAQZJZQGXLKP-SFHVURJKSA-N	-1	3	467.547	2.818	50	30		JFEAHM
CN(C)c1ccc(C=[NH+][N-]c2nc3c(c([O-])nc(=O)n3C)n2Cc2ccc(Cl)cc2)cc1	ZINC000009160943	522134508	/nfs/dbraw/zinc/13/45/08/522134508.db2.gz	LIBJLTKIKFEDJV-WYMPLXKRSA-N	-1	3	451.918	2.637	50	30		JFEAHM
Cc1ccccc1N1CCN(S(=O)(=O)c2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)s2)CC1	ZINC000020486216	525223919	/nfs/dbraw/zinc/22/39/19/525223919.db2.gz	ZBGORCDSVWSSNV-UHFFFAOYSA-N	-1	3	488.551	2.902	50	30		JFEAHM
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cccc([O-])c4)c(=O)n32)c(OC)c1	ZINC000001186881	553930652	/nfs/dbraw/zinc/93/06/52/553930652.db2.gz	JKRRSNXFOMMYQP-VMOHIOPYSA-N	-1	3	450.516	2.547	50	30		JFEAHM
O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1	ZINC000014196537	555729279	/nfs/dbraw/zinc/72/92/79/555729279.db2.gz	YEVTZRRBIMJRCV-UHFFFAOYSA-N	-1	3	496.998	2.504	50	30		JFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)c([O-])c1	ZINC000020309725	555767306	/nfs/dbraw/zinc/76/73/06/555767306.db2.gz	BHTHWRWHVHBOQK-QFIPXVFZSA-N	-1	3	470.522	2.948	50	30		JFEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1	ZINC000012552319	556035308	/nfs/dbraw/zinc/03/53/08/556035308.db2.gz	NEQFCARCVMSCQM-UHFFFAOYSA-N	-1	3	471.564	2.930	50	30		JFEAHM
N#CCCN(C(=O)CSc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1)c1ccc(F)cc1	ZINC000023560989	556078485	/nfs/dbraw/zinc/07/84/85/556078485.db2.gz	IHCZZIDWCWAXOY-UHFFFAOYSA-N	-1	3	480.525	2.870	50	30		JFEAHM
COc1cccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)c1	ZINC000032119764	556425985	/nfs/dbraw/zinc/42/59/85/556425985.db2.gz	DGMCHSMDDZSNGW-HMAPJEAMSA-N	-1	3	450.459	2.815	50	30		JFEAHM
O=C1[N-]C(=O)c2ccc(S(=O)(=O)ON3C(=O)c4cccc5cccc(c54)C3=O)c3cccc1c23	ZINC000094993262	569721456	/nfs/dbraw/zinc/72/14/56/569721456.db2.gz	FJDMSWWEPGMFOU-UHFFFAOYSA-N	-1	3	472.434	2.793	50	30		JFEAHM
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C([O-])=C12	ZINC000221544002	569883701	/nfs/dbraw/zinc/88/37/01/569883701.db2.gz	AJSNFODMFXEQAY-GPMSIDNRSA-N	-1	3	498.413	2.679	50	30		JFEAHM
COc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(Br)c1[O-]	ZINC000004178759	194383273	/nfs/dbraw/zinc/38/32/73/194383273.db2.gz	DEPMQRVPVLTDNV-CIAFOILYSA-N	-1	3	462.352	2.995	50	30		JFEAHM
C#CCOC[C@@H](O)CN(CCOC)Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[n-]1	ZINC000036207082	518299224	/nfs/dbraw/zinc/29/92/24/518299224.db2.gz	BSQWWSREWPJEEO-SFHVURJKSA-N	-1	3	455.580	2.728	50	30		JFEAHM
C=CCN(CC=C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)c1	ZINC000033033064	518768521	/nfs/dbraw/zinc/76/85/21/518768521.db2.gz	WIVSPBABFYJUQV-UHFFFAOYSA-N	-1	3	497.621	2.670	50	30		JFEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000009124128	519368084	/nfs/dbraw/zinc/36/80/84/519368084.db2.gz	CLQPOPZPVQEMJE-MRXNPFEDSA-N	-1	3	451.298	2.586	50	30		JFEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000009124128	519368087	/nfs/dbraw/zinc/36/80/87/519368087.db2.gz	CLQPOPZPVQEMJE-MRXNPFEDSA-N	-1	3	451.298	2.586	50	30		JFEAHM
CCN(Cc1ccccc1)C(=O)c1cnc2ccc(S(=O)(=O)N(C)CCC#N)cc2c1[O-]	ZINC000006181047	521369562	/nfs/dbraw/zinc/36/95/62/521369562.db2.gz	RGVBRHAPYVLDDO-UHFFFAOYSA-N	-1	3	452.536	2.725	50	30		JFEAHM
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000004787590	523970614	/nfs/dbraw/zinc/97/06/14/523970614.db2.gz	DCINNQZENLZGPP-OWOPXTPDSA-N	-1	3	493.940	2.857	50	30		JFEAHM
Cc1ccc(N2CCN(S(=O)(=O)c3nnc([N-]C(=O)c4cccc([N+](=O)[O-])c4)s3)CC2)cc1	ZINC000020486220	524964870	/nfs/dbraw/zinc/96/48/70/524964870.db2.gz	PPVPRVJBXANZTM-UHFFFAOYSA-N	-1	3	488.551	2.902	50	30		JFEAHM
Cn1c2ccccc2nc1C(C#N)=C([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	ZINC000006134567	527116818	/nfs/dbraw/zinc/11/68/18/527116818.db2.gz	MDTKQJHETJHBLN-MRXNPFEDSA-N	-1	3	458.927	2.738	50	30		JFEAHM
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1[O-]	ZINC000006576662	554552003	/nfs/dbraw/zinc/55/20/03/554552003.db2.gz	YFNQXFWZDSWJQG-QEKSWQHZSA-N	-1	3	452.301	2.809	50	30		JFEAHM
CCOc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1O	ZINC000008402150	554576473	/nfs/dbraw/zinc/57/64/73/554576473.db2.gz	VJPLWOKIYOQLKA-OEAKJJBVSA-N	-1	3	480.485	2.910	50	30		JFEAHM
COc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1	ZINC000008872683	554769244	/nfs/dbraw/zinc/76/92/44/554769244.db2.gz	HTHGVSLQSKDCME-HYARGMPZSA-N	-1	3	450.459	2.815	50	30		JFEAHM
COc1ccc(O)c(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)c1	ZINC000008872781	554769547	/nfs/dbraw/zinc/76/95/47/554769547.db2.gz	FBPKQRJBIRDFMX-LPYMAVHISA-N	-1	3	466.458	2.520	50	30		JFEAHM
C=CCN1C(=O)[C@@]([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)N=C1c1ccccc1	ZINC000019939531	555557863	/nfs/dbraw/zinc/55/78/63/555557863.db2.gz	KDGANIOCVFAMLW-HXUWFJFHSA-N	-1	3	480.468	2.657	50	30		JFEAHM
COc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1O	ZINC000020072686	555628094	/nfs/dbraw/zinc/62/80/94/555628094.db2.gz	JCMRPITZVXJSRK-LPYMAVHISA-N	-1	3	466.458	2.520	50	30		JFEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C/c2ccc(OC)c(COc3ccccc3C(N)=O)c2)c1	ZINC000020247648	555742083	/nfs/dbraw/zinc/74/20/83/555742083.db2.gz	WVSMGOBGJAHFKQ-VULFUBBASA-N	-1	3	499.545	2.703	50	30		JFEAHM
COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nnnn32)cc(I)c1[O-]	ZINC000018195947	556302595	/nfs/dbraw/zinc/30/25/95/556302595.db2.gz	ZXBHRLAJGOXPBU-AWEZNQCLSA-N	-1	3	467.267	2.650	50	30		JFEAHM
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C([O-])=C12	ZINC000100910816	569775226	/nfs/dbraw/zinc/77/52/26/569775226.db2.gz	AJSNFODMFXEQAY-BXWFABGCSA-N	-1	3	498.413	2.679	50	30		JFEAHM
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C12	ZINC000221544122	569883696	/nfs/dbraw/zinc/88/36/96/569883696.db2.gz	XQLGFDHONDELJD-GPMSIDNRSA-N	-1	3	499.306	2.967	50	30		JFEAHM
COc1ccccc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1	ZINC000252624819	570088054	/nfs/dbraw/zinc/08/80/54/570088054.db2.gz	PVVWVDYBQFMUIC-UHFFFAOYSA-N	-1	3	450.459	2.815	50	30		JFEAHM
Cc1cc2c(c(C)c1)NC(=O)C2=N[N-]c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000009562677	525589702	/nfs/dbraw/zinc/58/97/02/525589702.db2.gz	FEQJQVGUONVOJS-UHFFFAOYSA-N	-1	3	459.484	2.650	50	30		JFEAHM
Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(CCCc3ccccc3)c2c(=O)[nH]c1=O	ZINC000008809486	554688492	/nfs/dbraw/zinc/68/84/92/554688492.db2.gz	YPNMQKAXKDDGLO-ZMOGYAJESA-N	-1	3	497.353	2.970	50	30		JFEAHM
O=[N+]([O-])c1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1	ZINC000008872673	554769270	/nfs/dbraw/zinc/76/92/70/554769270.db2.gz	HWGAMDYVAQNIHJ-FYJGNVAPSA-N	-1	3	465.430	2.714	50	30		JFEAHM
O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccccc3[N+](=O)[O-])nc(N3CCOCC3)n2)cc1	ZINC000008872879	554769773	/nfs/dbraw/zinc/76/97/73/554769773.db2.gz	NQNMSZVBGKPBQP-FYJGNVAPSA-N	-1	3	465.430	2.714	50	30		JFEAHM
COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-]	ZINC000019901236	555535413	/nfs/dbraw/zinc/53/54/13/555535413.db2.gz	OOAHBNONLJRKMW-IBGZPJMESA-N	-1	3	477.355	2.990	50	30		JFEAHM
N#CC1(NC(=O)COC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2ccccc2F)CCCCC1	ZINC000012933687	556149650	/nfs/dbraw/zinc/14/96/50/556149650.db2.gz	MBMQXMJOLXQXES-HXUWFJFHSA-N	-1	3	487.553	2.601	50	30		JFEAHM
COc1cc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-]	ZINC000018098477	556287460	/nfs/dbraw/zinc/28/74/60/556287460.db2.gz	KDRRPXZCECEJPS-ZDUSSCGKSA-N	-1	3	462.300	2.741	50	30		JFEAHM
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C12	ZINC000100910824	569775187	/nfs/dbraw/zinc/77/51/87/569775187.db2.gz	XQLGFDHONDELJD-TXPKVOOTSA-N	-1	3	499.306	2.967	50	30		JFEAHM
COC(=O)c1sccc1N1C(=O)C2=C(C3C(=O)c4ccccc4C3=O)N[C@@H](c3ccccn3)C2=C1[O-]	ZINC000103047842	569832241	/nfs/dbraw/zinc/83/22/41/569832241.db2.gz	LEXVLUIKHGUXOM-LNLFQRSKSA-N	-1	3	499.504	2.713	50	30		JFEAHM
[O-]c1ccc(Br)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1	ZINC000252597010	570084646	/nfs/dbraw/zinc/08/46/46/570084646.db2.gz	CNOXGCCSMVYXIU-UHFFFAOYSA-N	-1	3	462.352	2.613	50	30		JFEAHM
[O-]c1ccc(Br)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCOCC2)n1	ZINC000252597010	570084647	/nfs/dbraw/zinc/08/46/47/570084647.db2.gz	CNOXGCCSMVYXIU-UHFFFAOYSA-N	-1	3	462.352	2.613	50	30		JFEAHM
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Br)c1[O-]	ZINC000004110573	194379290	/nfs/dbraw/zinc/37/92/90/194379290.db2.gz	YFNQXFWZDSWJQG-RBIVETJNSA-N	-1	3	452.301	2.809	50	30		JFEAHM
COc1ccc(CN(CCC(=O)N[O-])S(=O)(=O)c2ccc(Br)cc2)cc1OC	ZINC000020665145	195198101	/nfs/dbraw/zinc/19/81/01/195198101.db2.gz	BNTGSRCJXKHHOD-UHFFFAOYSA-N	-1	3	473.345	2.553	50	30		JFEAHM
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2cc([N+](=O)[O-])ccc2NC1=O	ZINC000009415291	520785128	/nfs/dbraw/zinc/78/51/28/520785128.db2.gz	JMLHDUGJADRNIC-UHFFFAOYSA-N	-1	3	462.444	2.951	50	30		JFEAHM
Cc1cc2c(c(C)c1)NC(=O)C2=N[N-]c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	ZINC000009614052	525590458	/nfs/dbraw/zinc/59/04/58/525590458.db2.gz	CQFYHPSCWGBTIN-UHFFFAOYSA-N	-1	3	459.484	2.650	50	30		JFEAHM
C[C@@H](Sc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1)C(=O)Nc1sccc1C#N	ZINC000022419154	526000846	/nfs/dbraw/zinc/00/08/46/526000846.db2.gz	QBNXDZJVLYNNPS-SECBINFHSA-N	-1	3	454.537	2.745	50	30		JFEAHM
Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(CCc3ccccc3)c2c(=O)[nH]c1=O	ZINC000005295605	527121499	/nfs/dbraw/zinc/12/14/99/527121499.db2.gz	DVYRPIFNZKAWCR-FMCGGJTJSA-N	-1	3	483.326	2.580	50	30		JFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c([O-])c1	ZINC000020309816	555767373	/nfs/dbraw/zinc/76/73/73/555767373.db2.gz	OYMDNQOTVKTGNH-QFIPXVFZSA-N	-1	3	470.522	2.948	50	30		JFEAHM
COc1ccc(/C=N\[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1COc1ccccc1C(N)=O	ZINC000032575534	556445576	/nfs/dbraw/zinc/44/55/76/556445576.db2.gz	ZAVXXXMRHDRHHO-CFRMEGHHSA-N	-1	3	484.490	2.594	50	30		JFEAHM
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCCOC)c([O-])c2c1	ZINC000006296461	569588758	/nfs/dbraw/zinc/58/87/58/569588758.db2.gz	YIHULRIHQBGSJJ-UHFFFAOYSA-N	-1	3	455.536	2.676	50	30		JFEAHM
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C12	ZINC000100910822	569775197	/nfs/dbraw/zinc/77/51/97/569775197.db2.gz	XQLGFDHONDELJD-BXWFABGCSA-N	-1	3	499.306	2.967	50	30		JFEAHM
N#CCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1)c1ccccc1	ZINC000039974816	569812700	/nfs/dbraw/zinc/81/27/00/569812700.db2.gz	ZZTWOYMWXMLKMA-GOSISDBHSA-N	-1	3	491.953	2.511	50	30		JFEAHM
COC(=O)c1sccc1N1C(=O)C2=C(C3C(=O)c4ccccc4C3=O)N[C@@H](c3ccccn3)C2=C1[O-]	ZINC000103047839	569832159	/nfs/dbraw/zinc/83/21/59/569832159.db2.gz	LEXVLUIKHGUXOM-AOIWGVFYSA-N	-1	3	499.504	2.713	50	30		JFEAHM
COc1cc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc(Br)c1[O-]	ZINC000051367101	569852377	/nfs/dbraw/zinc/85/23/77/569852377.db2.gz	OXRWZIYVRPQLCN-AWEZNQCLSA-N	-1	3	482.290	2.715	50	30		JFEAHM