smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2ccc(C(=O)[O-])c(O)c2)cc1	ZINC000001673846	551688939	/nfs/dbraw/zinc/68/89/39/551688939.db2.gz	JMOJRHJHLMZCAO-KGENOOAVSA-N	-1	0	500.551	1.600	40	30		KDEBRM
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N/c1ccc(C(=O)[O-])c(O)c1	ZINC000001673847	551688979	/nfs/dbraw/zinc/68/89/79/551688979.db2.gz	JYLCTNDRBSXZAC-HYARGMPZSA-N	-1	0	514.578	1.908	40	30		KDEBRM
COc1ccc(-c2c(C)c(C(=O)[O-])nc([C@H]3CCC4=C(N3)C(=O)C(N)=C(OC)C4=O)c2N)c(O)c1OC	ZINC000001708245	551690357	/nfs/dbraw/zinc/69/03/57/551690357.db2.gz	SQYHNFNEPRVUKC-GFCCVEGCSA-N	-1	0	510.503	1.707	40	30		KDEBRM
COc1ccc(-c2c(C)c(C(=O)[O-])nc([C@@H]3CCC4=C(N3)C(=O)C(N)=C(OC)C4=O)c2N)c(O)c1OC	ZINC000002036597	551737072	/nfs/dbraw/zinc/73/70/72/551737072.db2.gz	SQYHNFNEPRVUKC-LBPRGKRZSA-N	-1	0	510.503	1.707	40	30		KDEBRM
CNc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)/C(=N/OC)c4csc(N)c4)[C@H]3SC2)s1	ZINC000003097993	552287722	/nfs/dbraw/zinc/28/77/22/552287722.db2.gz	WLSNXIXPZQMDEO-FYNOTNEYSA-N	-1	0	541.662	1.105	40	30		KDEBRM
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21	ZINC000003982136	565086510	/nfs/dbraw/zinc/08/65/10/565086510.db2.gz	DBOVHQOUSDWAPQ-WTONXPSSSA-N	-1	0	586.546	1.057	40	30	biogenic,in-vitro	KDEBRM
CNc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OC)c4csc(N)c4)[C@H]3SC2)s1	ZINC000006878964	552976188	/nfs/dbraw/zinc/97/61/88/552976188.db2.gz	WLSNXIXPZQMDEO-QNYVVPKKSA-N	-1	0	541.662	1.105	40	30		KDEBRM
CNc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OC)c4csc(N)c4)[C@@H]3SC2)s1	ZINC000006878966	552976155	/nfs/dbraw/zinc/97/61/55/552976155.db2.gz	WLSNXIXPZQMDEO-TZJPTUFISA-N	-1	0	541.662	1.105	40	30		KDEBRM
CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000008214683	552984539	/nfs/dbraw/zinc/98/45/39/552984539.db2.gz	TUNXCNXMSJZNPO-XSDIEEQYSA-N	-1	0	571.716	1.314	40	30		KDEBRM
COc1cc(O)c2c3c(c4c(c2O)C(=O)[C@@]2(O)C([O-])=C(C(N)=O)C(=O)C[C@@]2(O)[C@H]4O)C[C@@]2(c31)C(C)=CCCC2(C)C	ZINC000008585612	553080441	/nfs/dbraw/zinc/08/04/41/553080441.db2.gz	SUWQGLGDFGHZNH-SCXJKOOSSA-N	-1	0	565.575	1.782	40	30	in-vitro	KDEBRM
COc1cc(O)c2c3c(c4c(c2O)C(=O)[C@@]2(O)C([O-])=C(C(N)=O)C(=O)C[C@@]2(O)[C@H]4O)C[C@]2(c31)C(C)=CCCC2(C)C	ZINC000008585615	553080434	/nfs/dbraw/zinc/08/04/34/553080434.db2.gz	SUWQGLGDFGHZNH-NPHRAETBSA-N	-1	0	565.575	1.782	40	30	in-vitro	KDEBRM
COc1cc(O)c2c3c(c4c(c2O)C(=O)[C@@]2(O)C([O-])=C(C(N)=O)C(=O)C[C@@]2(O)[C@@H]4O)C[C@@]2(c31)C(C)=CCCC2(C)C	ZINC000008585618	553080505	/nfs/dbraw/zinc/08/05/05/553080505.db2.gz	SUWQGLGDFGHZNH-LSUPZWPOSA-N	-1	0	565.575	1.782	40	30	in-vitro	KDEBRM
COc1cc(O)c2c3c(c4c(c2O)C(=O)[C@@]2(O)C([O-])=C(C(N)=O)C(=O)C[C@@]2(O)[C@@H]4O)C[C@]2(c31)C(C)=CCCC2(C)C	ZINC000008585620	553080449	/nfs/dbraw/zinc/08/04/49/553080449.db2.gz	SUWQGLGDFGHZNH-MXGGMJLHSA-N	-1	0	565.575	1.782	40	30	in-vitro	KDEBRM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000012861907	553422923	/nfs/dbraw/zinc/42/29/23/553422923.db2.gz	VZZJSFVYWFBQAC-CIXMOONTSA-N	-1	0	532.634	1.661	40	30		KDEBRM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000012861915	553422951	/nfs/dbraw/zinc/42/29/51/553422951.db2.gz	VZZJSFVYWFBQAC-ZUBZWXKESA-N	-1	0	532.634	1.661	40	30		KDEBRM
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)COC(=O)CCC(=O)NCC(=O)[O-]	ZINC000015958515	553546582	/nfs/dbraw/zinc/54/65/82/553546582.db2.gz	DKVKLDLZLZPOQA-JAZKTOROSA-N	-1	0	519.591	1.314	40	30		KDEBRM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCCCC(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	ZINC000015958617	553546550	/nfs/dbraw/zinc/54/65/50/553546550.db2.gz	AIHZHCQTJZXZEQ-PCESDGRZSA-N	-1	0	534.650	1.956	40	30		KDEBRM
O=[N+]([O-])c1ccc(N=Nc2c(NNc3ccc([N+](=O)[O-])cn3)cc(S(=O)(=O)[O-])c3ccccc32)nc1	ZINC000018282978	553611893	/nfs/dbraw/zinc/61/18/93/553611893.db2.gz	DSWXTZOKTQVAPL-JKESBKQOSA-N	-1	0	510.448	1.663	40	30		KDEBRM
O=[N+]([O-])c1ccc(N=Nc2c(NNc3ccc([N+](=O)[O-])cn3)cc(S(=O)(=O)[O-])c3ccccc32)nc1	ZINC000018282984	553611846	/nfs/dbraw/zinc/61/18/46/553611846.db2.gz	DSWXTZOKTQVAPL-FIKJPGFWSA-N	-1	0	510.448	1.663	40	30		KDEBRM
CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579019	553819429	/nfs/dbraw/zinc/81/94/29/553819429.db2.gz	DVJLXRZFIRMBGL-VEUDKXNTSA-O	-1	0	546.607	1.126	40	30		KDEBRM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3scnc3C)CS[C@H]12)c1csc(N)n1	ZINC000034306485	553981169	/nfs/dbraw/zinc/98/11/69/553981169.db2.gz	KMIPKYQIOVAHOP-OYDMTHCQSA-N	-1	0	506.591	1.293	40	30		KDEBRM
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC(=O)[O-]	ZINC000067911270	554536651	/nfs/dbraw/zinc/53/66/51/554536651.db2.gz	ZMCWALAQRPULMT-UHFFFAOYSA-N	-1	0	575.660	1.048	40	30	biogenic,in-vitro	KDEBRM
C=C1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC/C(C)=C\COC(=O)CC(=O)[O-]	ZINC000067913427	554537805	/nfs/dbraw/zinc/53/78/05/554537805.db2.gz	APZDDWSEXQOLKA-FLLASMOCSA-N	-1	0	570.676	1.295	40	30	biogenic,in-vitro	KDEBRM
C=C1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C\COC(=O)CC(=O)[O-]	ZINC000067913428	291685682	/nfs/dbraw/zinc/68/56/82/291685682.db2.gz	APZDDWSEXQOLKA-OTWXBXJLSA-N	-1	0	570.676	1.295	40	30	biogenic,in-vitro	KDEBRM
C=C1[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC/C(C)=C\COC(=O)CC(=O)[O-]	ZINC000067913431	554537821	/nfs/dbraw/zinc/53/78/21/554537821.db2.gz	APZDDWSEXQOLKA-XMQWPACXSA-N	-1	0	570.676	1.295	40	30	biogenic,in-vitro	KDEBRM
C=C1[C@H](CC/C(C)=C\COC(=O)CC(=O)[O-])[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2C[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000067913433	291685422	/nfs/dbraw/zinc/68/54/22/291685422.db2.gz	APZDDWSEXQOLKA-CGLHBLSOSA-N	-1	0	570.676	1.295	40	30	biogenic,in-vitro	KDEBRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCCCC(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000070698038	553613555	/nfs/dbraw/zinc/61/35/55/553613555.db2.gz	AIHZHCQTJZXZEQ-ZXYCDZDASA-N	-1	0	534.650	1.956	40	30		KDEBRM
N#C[C@@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C1	ZINC000077293413	553660212	/nfs/dbraw/zinc/66/02/12/553660212.db2.gz	PSKAPWHLYYIXRO-ZNARXTKVSA-N	-1	0	589.605	1.564	40	30	in-vitro	KDEBRM
N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C1	ZINC000077293418	553660264	/nfs/dbraw/zinc/66/02/64/553660264.db2.gz	PSKAPWHLYYIXRO-ZCQFVZIDSA-N	-1	0	589.605	1.564	40	30	in-vitro	KDEBRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCCCC(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000085907125	553691667	/nfs/dbraw/zinc/69/16/67/553691667.db2.gz	AIHZHCQTJZXZEQ-ACUXFFDKSA-N	-1	0	534.650	1.956	40	30		KDEBRM
O=C1C=C/C(=C(/c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(Cl)c2)c2ccccc2S(=O)(=O)[O-])C=C1Cl	ZINC000097943311	553768557	/nfs/dbraw/zinc/76/85/57/553768557.db2.gz	YOUWVNCQJOMMEU-DJVFXPJTSA-N	-1	0	585.414	1.829	40	30		KDEBRM
COc1ccc(CCn2c(NN=Cc3ccc(OC)c(OC)c3C(=O)[O-])nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000097981234	553992261	/nfs/dbraw/zinc/99/22/61/553992261.db2.gz	UZJWOJMNHXUFJC-MZJWZYIUSA-N	-1	0	536.545	1.846	40	30		KDEBRM
CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCC	ZINC000100016080	554181247	/nfs/dbraw/zinc/18/12/47/554181247.db2.gz	UPUKKDCTWWVPCJ-KFJAXHMHSA-N	-1	0	586.612	1.483	40	30	in-vitro	KDEBRM
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCC	ZINC000100016082	554181609	/nfs/dbraw/zinc/18/16/09/554181609.db2.gz	UPUKKDCTWWVPCJ-ZHUCHEMCSA-N	-1	0	586.612	1.483	40	30	in-vitro	KDEBRM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=O)c3ccco3)CS[C@]12C)c1csc(N)n1	ZINC000100022485	1066435645	/nfs/dbraw/zinc/43/56/45/1066435645.db2.gz	JKZVZNPFQAFHFV-PNPGVQDZSA-N	-1	0	537.601	1.371	40	30		KDEBRM
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC	ZINC000100087847	554209768	/nfs/dbraw/zinc/20/97/68/554209768.db2.gz	UPUKKDCTWWVPCJ-OZRWLNDDSA-N	-1	0	586.612	1.483	40	30	in-vitro	KDEBRM
CNc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)/C(=N/OC)c4csc(N)c4)[C@@H]3SC2)s1	ZINC000100529337	554410469	/nfs/dbraw/zinc/41/04/69/554410469.db2.gz	WLSNXIXPZQMDEO-XGBUMPDTSA-N	-1	0	541.662	1.105	40	30		KDEBRM
[O-]c1c(Br)cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c(O)c1Br	ZINC000100540308	554412740	/nfs/dbraw/zinc/41/27/40/554412740.db2.gz	ABBKTIUGXAVZBT-FBHDLOMBSA-N	-1	0	559.219	1.927	40	30		KDEBRM
NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2/C=C2/S/C(=N\CC(=O)[O-])NC2=O)cc1	ZINC000101025347	554563404	/nfs/dbraw/zinc/56/34/04/554563404.db2.gz	QXOYDDGCMSYMMX-LZYBPNLTSA-N	-1	0	569.415	1.759	40	30		KDEBRM
CCOc1cc(Br)c(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC	ZINC000101311180	554718962	/nfs/dbraw/zinc/71/89/62/554718962.db2.gz	ZTUGJYAMTZVZPT-ATRMXRNASA-N	-1	0	551.437	1.949	40	30		KDEBRM
CCOc1cc(Br)c(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	ZINC000101311181	554718990	/nfs/dbraw/zinc/71/89/90/554718990.db2.gz	ZTUGJYAMTZVZPT-OMJPZRMPSA-N	-1	0	551.437	1.949	40	30		KDEBRM
CCOc1cc(Br)c(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC	ZINC000101311182	554719004	/nfs/dbraw/zinc/71/90/04/554719004.db2.gz	ZTUGJYAMTZVZPT-ZLEHLFEZSA-N	-1	0	551.437	1.949	40	30		KDEBRM
CCOc1cc(Br)c(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	ZINC000101311184	554718939	/nfs/dbraw/zinc/71/89/39/554718939.db2.gz	ZTUGJYAMTZVZPT-XDZPDYPGSA-N	-1	0	551.437	1.949	40	30		KDEBRM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@H]12)c1csc(N)c1	ZINC000101645989	554815553	/nfs/dbraw/zinc/81/55/53/554815553.db2.gz	YHXSMTDUJBWRBI-HURQQZHVSA-N	-1	0	526.647	1.372	40	30		KDEBRM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@@H]12)c1csc(N)c1	ZINC000101645993	554815595	/nfs/dbraw/zinc/81/55/95/554815595.db2.gz	YHXSMTDUJBWRBI-HAHDJJADSA-N	-1	0	526.647	1.372	40	30		KDEBRM
COC(=O)[C@H]1C(c2ccc(OC)cc2)[C@@H](C(=O)OC)S(=O)(=O)C(=N[N-]c2ccc(C)cc2[N+](=O)[O-])S1(=O)=O	ZINC000102479543	554937056	/nfs/dbraw/zinc/93/70/56/554937056.db2.gz	NCCMNKBJPPKWGU-YQQQUEKLSA-N	-1	0	569.570	1.305	40	30		KDEBRM
Cc1cc([N-]S(=O)(=O)c2ccc(NN=C(C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)no1	ZINC000102949517	555172419	/nfs/dbraw/zinc/17/24/19/555172419.db2.gz	RIWZZQNJQDVPEF-JJIBRWJFSA-N	-1	0	503.522	1.361	40	30		KDEBRM
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2ccc(C(=O)[O-])c(O)c2)cc1	ZINC000104147604	571375219	/nfs/dbraw/zinc/37/52/19/571375219.db2.gz	JMOJRHJHLMZCAO-STZFKDTASA-N	-1	0	500.551	1.600	40	30		KDEBRM
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N\c1ccc(C(=O)[O-])c(O)c1	ZINC000104147610	571375184	/nfs/dbraw/zinc/37/51/84/571375184.db2.gz	JYLCTNDRBSXZAC-HMAPJEAMSA-N	-1	0	514.578	1.908	40	30		KDEBRM
CSc1nc(N[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(N=C(C)C(C)=O)c(=O)[n-]1	ZINC000104277290	571378184	/nfs/dbraw/zinc/37/81/84/571378184.db2.gz	UDNQFLXWXYNSSF-WGMTVZPKSA-N	-1	0	570.577	1.081	40	30		KDEBRM
CSc1nc(N[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(N=C(C)C(C)=O)c(=O)[n-]1	ZINC000104277296	571378215	/nfs/dbraw/zinc/37/82/15/571378215.db2.gz	UDNQFLXWXYNSSF-CWBFBDMCSA-N	-1	0	570.577	1.081	40	30		KDEBRM
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@@H]12)c1csc(N)c1	ZINC000111069331	571432035	/nfs/dbraw/zinc/43/20/35/571432035.db2.gz	YHXSMTDUJBWRBI-NVUUHOMPSA-N	-1	0	526.647	1.372	40	30		KDEBRM
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CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OCC(=O)[O-])cc1	ZINC000408943107	1066398797	/nfs/dbraw/zinc/39/87/97/1066398797.db2.gz	FCVGSRWIXBLFPQ-WNZURNETSA-N	-1	0	542.545	1.671	40	30		KDEBRM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(C(=O)[O-])cc1	ZINC000408943203	1066398654	/nfs/dbraw/zinc/39/86/54/1066398654.db2.gz	FIMGPNVYIMOMGZ-GKIICUKPSA-N	-1	0	512.519	1.905	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(C(=O)[O-])cc1	ZINC000408943206	1066399045	/nfs/dbraw/zinc/39/90/45/1066399045.db2.gz	FIMGPNVYIMOMGZ-GSKHPKCTSA-N	-1	0	512.519	1.905	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(C(=O)[O-])cc1	ZINC000408943208	1066210276	/nfs/dbraw/zinc/21/02/76/1066210276.db2.gz	FIMGPNVYIMOMGZ-JXTZEJCMSA-N	-1	0	512.519	1.905	40	30		KDEBRM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(C(=O)[O-])cc1	ZINC000408943210	1066398727	/nfs/dbraw/zinc/39/87/27/1066398727.db2.gz	FIMGPNVYIMOMGZ-XIABNSLWSA-N	-1	0	512.519	1.905	40	30		KDEBRM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc([N+](=O)[O-])ccc1[O-]	ZINC000408944054	1066398455	/nfs/dbraw/zinc/39/84/55/1066398455.db2.gz	GEXDWFMQRVABSW-KVKPUHJXSA-N	-1	0	529.506	1.821	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc([N+](=O)[O-])ccc1[O-]	ZINC000408944055	1066398061	/nfs/dbraw/zinc/39/80/61/1066398061.db2.gz	GEXDWFMQRVABSW-NYQDDRTFSA-N	-1	0	529.506	1.821	40	30		KDEBRM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc([N+](=O)[O-])ccc1[O-]	ZINC000408944056	1066398242	/nfs/dbraw/zinc/39/82/42/1066398242.db2.gz	GEXDWFMQRVABSW-SKRRFDRZSA-N	-1	0	529.506	1.821	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc([N+](=O)[O-])ccc1[O-]	ZINC000408944057	1066399061	/nfs/dbraw/zinc/39/90/61/1066399061.db2.gz	GEXDWFMQRVABSW-ZSQDOOEGSA-N	-1	0	529.506	1.821	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NNC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000408946180	1066398284	/nfs/dbraw/zinc/39/82/84/1066398284.db2.gz	IFLTXZCXKFWJIS-BODWLTSJSA-N	-1	0	610.649	1.223	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NNC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000408946182	1066203577	/nfs/dbraw/zinc/20/35/77/1066203577.db2.gz	IFLTXZCXKFWJIS-GDXHXMDVSA-N	-1	0	610.649	1.223	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NNC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000408946184	1066398216	/nfs/dbraw/zinc/39/82/16/1066398216.db2.gz	IFLTXZCXKFWJIS-KVKFLBFXSA-N	-1	0	610.649	1.223	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NNC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000408946185	1066209236	/nfs/dbraw/zinc/20/92/36/1066209236.db2.gz	IFLTXZCXKFWJIS-RZXWLODDSA-N	-1	0	610.649	1.223	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OCC(=O)[O-])c(OC)c1	ZINC000408951176	1066399762	/nfs/dbraw/zinc/39/97/62/1066399762.db2.gz	MVEHUHCEABMFPW-AZKBCTPRSA-N	-1	0	572.571	1.679	40	30		KDEBRM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OCC(=O)[O-])c(OC)c1	ZINC000408951178	1066399590	/nfs/dbraw/zinc/39/95/90/1066399590.db2.gz	MVEHUHCEABMFPW-MMTOYOJNSA-N	-1	0	572.571	1.679	40	30		KDEBRM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OCC(=O)[O-])c(OC)c1	ZINC000408951181	1066210243	/nfs/dbraw/zinc/21/02/43/1066210243.db2.gz	MVEHUHCEABMFPW-NPQRDISNSA-N	-1	0	572.571	1.679	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OCC(=O)[O-])c(OC)c1	ZINC000408951184	1066399345	/nfs/dbraw/zinc/39/93/45/1066399345.db2.gz	MVEHUHCEABMFPW-SXLMAHOOSA-N	-1	0	572.571	1.679	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1C(=O)[O-]	ZINC000408951916	1066210253	/nfs/dbraw/zinc/21/02/53/1066210253.db2.gz	NOUSXXHCNNCZJN-BWTAJLAQSA-N	-1	0	512.519	1.905	40	30		KDEBRM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1C(=O)[O-]	ZINC000408951921	1066203680	/nfs/dbraw/zinc/20/36/80/1066203680.db2.gz	NOUSXXHCNNCZJN-GZQRCTHYSA-N	-1	0	512.519	1.905	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1C(=O)[O-]	ZINC000408951924	1066399754	/nfs/dbraw/zinc/39/97/54/1066399754.db2.gz	NOUSXXHCNNCZJN-ICCTUEEJSA-N	-1	0	512.519	1.905	40	30		KDEBRM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1C(=O)[O-]	ZINC000408951927	1066399678	/nfs/dbraw/zinc/39/96/78/1066399678.db2.gz	NOUSXXHCNNCZJN-NXZMHMISSA-N	-1	0	512.519	1.905	40	30		KDEBRM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000408955849	1066210666	/nfs/dbraw/zinc/21/06/66/1066210666.db2.gz	QXJWXHKJXBJJSF-FJLGLVMOSA-N	-1	0	559.532	1.830	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000408955854	1066400265	/nfs/dbraw/zinc/40/02/65/1066400265.db2.gz	QXJWXHKJXBJJSF-ROKKHWFHSA-N	-1	0	559.532	1.830	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000408955857	1066400310	/nfs/dbraw/zinc/40/03/10/1066400310.db2.gz	QXJWXHKJXBJJSF-SJLPXIOISA-N	-1	0	559.532	1.830	40	30		KDEBRM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000408955859	1066400217	/nfs/dbraw/zinc/40/02/17/1066400217.db2.gz	QXJWXHKJXBJJSF-SKALTOFESA-N	-1	0	559.532	1.830	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	ZINC000408959046	1066400321	/nfs/dbraw/zinc/40/03/21/1066400321.db2.gz	YCFTXHDLOIIAJV-CSSXIASOSA-N	-1	0	574.503	1.729	40	30		KDEBRM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	ZINC000408959047	1066400829	/nfs/dbraw/zinc/40/08/29/1066400829.db2.gz	YCFTXHDLOIIAJV-SGOVLUMTSA-N	-1	0	574.503	1.729	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	ZINC000408959048	1066400656	/nfs/dbraw/zinc/40/06/56/1066400656.db2.gz	YCFTXHDLOIIAJV-XWZWIFNASA-N	-1	0	574.503	1.729	40	30		KDEBRM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	ZINC000408959049	1066400758	/nfs/dbraw/zinc/40/07/58/1066400758.db2.gz	YCFTXHDLOIIAJV-YTDZNQOSSA-N	-1	0	574.503	1.729	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NNC=C1C(=O)[N-]C(=S)N(c2ccc(C)c(C)c2)C1=O	ZINC000408959200	1066400290	/nfs/dbraw/zinc/40/02/90/1066400290.db2.gz	YSMHTJIEQKVEMF-GWPJQSFNSA-N	-1	0	638.703	1.840	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NNC=C1C(=O)[N-]C(=S)N(c2ccc(C)c(C)c2)C1=O	ZINC000408959201	1066400163	/nfs/dbraw/zinc/40/01/63/1066400163.db2.gz	YSMHTJIEQKVEMF-OOMYAKINSA-N	-1	0	638.703	1.840	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NNC=C1C(=O)[N-]C(=S)N(c2ccc(C)c(C)c2)C1=O	ZINC000408959202	1066210173	/nfs/dbraw/zinc/21/01/73/1066210173.db2.gz	YSMHTJIEQKVEMF-RUHMTOECSA-N	-1	0	638.703	1.840	40	30		KDEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NNC=C1C(=O)[N-]C(=S)N(c2ccc(C)c(C)c2)C1=O	ZINC000408959203	1066400185	/nfs/dbraw/zinc/40/01/85/1066400185.db2.gz	YSMHTJIEQKVEMF-UVASDKCASA-N	-1	0	638.703	1.840	40	30		KDEBRM
N#CCN1CCC[C@@H](c2ccnc([N-]c3nc(C(=O)N4CCN(C(=O)N5CCOCC5)CC4)cs3)n2)C1	ZINC000585294449	1066221882	/nfs/dbraw/zinc/22/18/82/1066221882.db2.gz	RPMVYXWGSMUKAU-GOSISDBHSA-N	-1	0	525.639	1.590	40	30		KDEBRM
N#CCN1CCC[C@H](c2ccnc([N-]c3nc(C(=O)N4CCN(C(=O)N5CCOCC5)CC4)cs3)n2)C1	ZINC000585294452	1066222002	/nfs/dbraw/zinc/22/20/02/1066222002.db2.gz	RPMVYXWGSMUKAU-SFHVURJKSA-N	-1	0	525.639	1.590	40	30		KDEBRM