smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN(Cc1ccc2nc(N)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1	ZINC000001546854	561677322	/nfs/dbraw/zinc/67/73/22/561677322.db2.gz	MLTFJEQJVPKPTJ-NRFANRHFSA-N	-2	0	512.925	3.297	1	30		KGEFRL
CCOc1ccc2nc([N-]S(=O)(=O)CC(=O)C3=S(=O)([O-])N=C4Sc5cc(OCC)ccc5N4C3=O)sc2c1	ZINC000002007629	561680494	/nfs/dbraw/zinc/68/04/94/561680494.db2.gz	KYZLTXYPMVKYMZ-UHFFFAOYSA-N	-2	0	596.690	3.443	1	30		KGEFRL
CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3C#N)cc2)C1=O	ZINC000003964431	561691360	/nfs/dbraw/zinc/69/13/60/561691360.db2.gz	KWKUKTTYYMQUCH-VMPREFPWSA-N	-2	0	604.600	3.441	1	30		KGEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCCC(=O)[O-])C(=O)[O-])c(F)c1	ZINC000004812188	561695384	/nfs/dbraw/zinc/69/53/84/561695384.db2.gz	GUKNYEBQDURQGG-QHCPKHFHSA-N	-2	0	536.560	3.147	1	30		KGEFRL
N#Cc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000013474186	561714456	/nfs/dbraw/zinc/71/44/56/561714456.db2.gz	YWAKWJQTOAUQRV-XMSQKQJNSA-N	-3	0	502.479	3.120	1	30		KGEFRL
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccc(C#N)cc1)C(=O)NC1CCCCC1	ZINC000014973086	561751737	/nfs/dbraw/zinc/75/17/37/561751737.db2.gz	ZFXIMUSPVDQCIE-UIOOFZCWSA-N	-2	0	584.610	3.351	1	30		KGEFRL
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccc(C#N)cc1)C(=O)NCc1ccccc1	ZINC000014973093	561751699	/nfs/dbraw/zinc/75/16/99/561751699.db2.gz	YTSKWZWQJCIEGE-SVBPBHIXSA-N	-2	0	592.589	3.218	1	30		KGEFRL
CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CSCCN(Cc2cccc(-c3ccccc3C#N)c2)C1=O	ZINC000026189785	561773337	/nfs/dbraw/zinc/77/33/37/561773337.db2.gz	ZPSWCSVTKIMSAW-NSOVKSMOSA-N	-2	0	622.640	3.004	1	30		KGEFRL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\[O-])c4ccc(OC)cc4)CC3)c(F)c21	ZINC000026399931	561788045	/nfs/dbraw/zinc/78/80/45/561788045.db2.gz	DQSXZZFICXWGMH-VFCFBJKWSA-N	-2	0	500.502	3.007	1	30		KGEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CCCCCCc3ccccc3)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000026576065	561799877	/nfs/dbraw/zinc/79/98/77/561799877.db2.gz	DZXNRBMUXIGTCI-NPMPBPQBSA-N	-3	0	726.772	3.448	1	30		KGEFRL
N#Cc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026578636	561803660	/nfs/dbraw/zinc/80/36/60/561803660.db2.gz	YWAKWJQTOAUQRV-AVRDEDQJSA-N	-3	0	502.479	3.120	1	30		KGEFRL
N#Cc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026578637	561803671	/nfs/dbraw/zinc/80/36/71/561803671.db2.gz	YWAKWJQTOAUQRV-PGRDOPGGSA-N	-3	0	502.479	3.120	1	30		KGEFRL
C#CCN(Cc1ccc2nc(C(=O)[O-])cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026662574	561810645	/nfs/dbraw/zinc/81/06/45/561810645.db2.gz	PAAUYBPWDZZJOQ-NRFANRHFSA-N	-3	0	523.929	3.274	1	30		KGEFRL
C#CCN(Cc1ccc2nc(-c3ccccc3)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026824884	561821701	/nfs/dbraw/zinc/82/17/01/561821701.db2.gz	OMRCSYFIWIVQEN-VWLOTQADSA-N	-2	0	538.560	3.278	1	30		KGEFRL
C#CCN(Cc1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026834526	561823835	/nfs/dbraw/zinc/82/38/35/561823835.db2.gz	JAIAMKVLKOZGKS-IBGZPJMESA-N	-2	0	530.459	3.042	1	30		KGEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@H](OC(C)=O)[C@@H](C)Cc1ccccc1	ZINC000026979071	561831183	/nfs/dbraw/zinc/83/11/83/561831183.db2.gz	QGBYFOLYEPZFML-QQYJELBJSA-N	-3	0	692.755	3.108	1	30		KGEFRL
O=[N+]([O-])c1ccc(N=NC(c2ccc(OP(=O)([O-])[O-])cc2)c2ccc(OP(=O)([O-])[O-])cc2)c([N+](=O)[O-])c1	ZINC000027081002	561834963	/nfs/dbraw/zinc/83/49/63/561834963.db2.gz	FMMNLRUXYOBWKY-UHFFFAOYSA-N	-4	0	554.301	3.311	1	30		KGEFRL
C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC	ZINC000027090034	561837121	/nfs/dbraw/zinc/83/71/21/561837121.db2.gz	JTJBRKLISQICDU-DEOSSOPVSA-N	-2	0	677.663	3.425	1	30	in-vivo	KGEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)[N-]S(=O)(=O)C(F)(F)F)C(=O)[O-])c(F)c1	ZINC000027213588	561847682	/nfs/dbraw/zinc/84/76/82/561847682.db2.gz	ITMXYFCWQQUQBE-NRFANRHFSA-N	-2	0	639.584	3.088	1	30		KGEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCS(=O)(=O)[N-]C(=O)c2ccccc2)C(=O)[O-])c(F)c1	ZINC000027300539	561848992	/nfs/dbraw/zinc/84/89/92/561848992.db2.gz	WQFDTMOOWGQQEX-MHZLTWQESA-N	-2	0	647.685	3.227	1	30		KGEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](CCS(=O)(=O)[N-]C(=O)c2ccccc2)C(=O)[O-])c(F)c1	ZINC000027300545	561849028	/nfs/dbraw/zinc/84/90/28/561849028.db2.gz	WQFDTMOOWGQQEX-HHHXNRCGSA-N	-2	0	647.685	3.227	1	30		KGEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCCCC(=O)[N-]S(C)(=O)=O)C(=O)[O-])c(F)c1	ZINC000027300555	561848984	/nfs/dbraw/zinc/84/89/84/561848984.db2.gz	XRYRATXFPWVXKF-VWLOTQADSA-N	-2	0	627.695	3.368	1	30		KGEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)C[C@H](C)Cc1ccccc1	ZINC000027324431	561853294	/nfs/dbraw/zinc/85/32/94/561853294.db2.gz	AABBWGRBUNATRS-AHRFVZSQSA-N	-3	0	632.703	3.342	1	30		KGEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)C[C@H](C)Cc1ccccc1	ZINC000027324437	561853265	/nfs/dbraw/zinc/85/32/65/561853265.db2.gz	AABBWGRBUNATRS-TYVFWGCBSA-N	-3	0	632.703	3.342	1	30		KGEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCCC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027327916	561854086	/nfs/dbraw/zinc/85/40/86/561854086.db2.gz	SSVLGAUAXQCUDV-AJYVOBLOSA-N	-3	0	721.797	3.291	1	30		KGEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCCC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027327919	561854072	/nfs/dbraw/zinc/85/40/72/561854072.db2.gz	SSVLGAUAXQCUDV-SCYJUIANSA-N	-3	0	721.797	3.291	1	30		KGEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027329471	561854442	/nfs/dbraw/zinc/85/44/42/561854442.db2.gz	QGBYFOLYEPZFML-LKQOUBAKSA-N	-3	0	692.755	3.108	1	30		KGEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027329474	561854402	/nfs/dbraw/zinc/85/44/02/561854402.db2.gz	QGBYFOLYEPZFML-ATDUVMNSSA-N	-3	0	692.755	3.108	1	30		KGEFRL
C#CCN(Cc1ccc2nc(Oc3ccccc3)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027646170	561875749	/nfs/dbraw/zinc/87/57/49/561875749.db2.gz	VGGVYBLYVMZQPK-RUZDIDTESA-N	-2	0	554.559	3.403	1	30		KGEFRL
C#CCN(Cc1ccc2nc(Oc3ccccc3)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027646175	561875766	/nfs/dbraw/zinc/87/57/66/561875766.db2.gz	VGGVYBLYVMZQPK-VWLOTQADSA-N	-2	0	554.559	3.403	1	30		KGEFRL
CC(C)(C)OC(=O)N1CCC[C@H](CC(=O)N[C@@H](Cc2ccc(C#CCCCC(=O)[O-])cc2)C(=O)[O-])C1	ZINC000027762306	561884134	/nfs/dbraw/zinc/88/41/34/561884134.db2.gz	MMKRNNQWMYIESS-YADHBBJMSA-N	-2	0	500.592	3.442	1	30		KGEFRL
Cn1cc([C@@H](C(=O)[N-]S(=O)(=O)c2ccccc2C(=O)[O-])c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21	ZINC000028257491	561911771	/nfs/dbraw/zinc/91/17/71/561911771.db2.gz	RDFPZCGBCKZXNO-QHCPKHFHSA-N	-2	0	535.534	3.181	1	30		KGEFRL
Cn1cc([C@H](C(=O)[N-]S(=O)(=O)c2ccccc2C(=O)[O-])c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21	ZINC000028257497	561911778	/nfs/dbraw/zinc/91/17/78/561911778.db2.gz	RDFPZCGBCKZXNO-HSZRJFAPSA-N	-2	0	535.534	3.181	1	30		KGEFRL
C[C@H]1COc2c(N3CCN(C/C(=N\[O-])c4ccc(Cl)cc4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000028712704	561953252	/nfs/dbraw/zinc/95/32/52/561953252.db2.gz	JRMSFUMAADVEIF-SNJRSOBTSA-N	-2	0	514.941	3.446	1	30		KGEFRL
C#CCN(Cc1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000028755118	561955313	/nfs/dbraw/zinc/95/53/13/561955313.db2.gz	JAIAMKVLKOZGKS-LJQANCHMSA-N	-2	0	530.459	3.042	1	30		KGEFRL
CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CSCCN(Cc2ccc(-c3ccccc3C#N)cc2)C1=O	ZINC000028755686	561955659	/nfs/dbraw/zinc/95/56/59/561955659.db2.gz	YLTPAQMTFSXERI-NSOVKSMOSA-N	-2	0	622.640	3.004	1	30		KGEFRL
O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](CC#Cc1ccccc1F)NC[P@](=O)([O-])O	ZINC000029314194	562012351	/nfs/dbraw/zinc/01/23/51/562012351.db2.gz	QRJBXCBBMUHKDQ-DQEYMECFSA-N	-2	0	524.485	3.140	1	30		KGEFRL
C#CC[C@H](Cc1cnc2cc(N)cc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2ccccc2C(=O)[O-])C(=O)[O-])cc1	ZINC000029410627	562021562	/nfs/dbraw/zinc/02/15/62/562021562.db2.gz	BKYZYMSGJIABIT-ZBLYBZFDSA-N	-2	0	608.655	3.235	1	30		KGEFRL
C#CC[C@@H](Cc1cnc2cc(N)cc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2ccccc2C(=O)[O-])C(=O)[O-])cc1	ZINC000029410630	562021581	/nfs/dbraw/zinc/02/15/81/562021581.db2.gz	BKYZYMSGJIABIT-IDISGSTGSA-N	-2	0	608.655	3.235	1	30		KGEFRL
C#CC[C@H](Cc1cnc2cc(N)cc(N)c2n1)c1ccc(C(=O)N[C@H](CCCNC(=O)c2ccccc2C(=O)[O-])C(=O)[O-])cc1	ZINC000029410633	562021526	/nfs/dbraw/zinc/02/15/26/562021526.db2.gz	BKYZYMSGJIABIT-JIPXPUAJSA-N	-2	0	608.655	3.235	1	30		KGEFRL
C#CC[C@@H](Cc1cnc2cc(N)cc(N)c2n1)c1ccc(C(=O)N[C@H](CCCNC(=O)c2ccccc2C(=O)[O-])C(=O)[O-])cc1	ZINC000029410636	562021554	/nfs/dbraw/zinc/02/15/54/562021554.db2.gz	BKYZYMSGJIABIT-KDYSTLNUSA-N	-2	0	608.655	3.235	1	30		KGEFRL
CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C#CC(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	ZINC000029476719	562026524	/nfs/dbraw/zinc/02/65/24/562026524.db2.gz	LENFBFOIUKYJMQ-UIOOFZCWSA-N	-2	0	623.703	3.056	1	30		KGEFRL
Cc1ccc2nc([N-]S(=O)(=O)CC(=O)C3=S(=O)([O-])N=C4Sc5cc(C)ccc5N4C3=O)sc2c1	ZINC000029484049	562027850	/nfs/dbraw/zinc/02/78/50/562027850.db2.gz	HVALWJLMAHHCTN-UHFFFAOYSA-N	-2	0	536.638	3.263	1	30		KGEFRL
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)[N-]S(=O)(=O)c2ccccc2)C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21	ZINC000029562117	562033452	/nfs/dbraw/zinc/03/34/52/562033452.db2.gz	UCMGZYYERREVON-VJFOWDLASA-N	-2	0	712.785	3.172	1	30		KGEFRL
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)[N-]S(=O)(=O)c2ccccc2)C(=O)[O-])cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21	ZINC000029562123	562033474	/nfs/dbraw/zinc/03/34/74/562033474.db2.gz	UCMGZYYERREVON-PSRPWIFCSA-N	-2	0	712.785	3.172	1	30		KGEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](CO)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000029567999	562034793	/nfs/dbraw/zinc/03/47/93/562034793.db2.gz	GBXZADIMXAWJPG-MIUZWSQTSA-N	-2	0	678.772	3.015	1	30		KGEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])CO2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000029569002	562035058	/nfs/dbraw/zinc/03/50/58/562035058.db2.gz	XNIZUTZYASMAAZ-PVWNLEGKSA-N	-2	0	646.730	3.430	1	30		KGEFRL
O=C(CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(OP(=O)([O-])[O-])cc2C1)N1CCCCC1	ZINC000043022504	562644983	/nfs/dbraw/zinc/64/49/83/562644983.db2.gz	BUCMEXIYWLGHQZ-LUHBRQSQSA-N	-2	0	522.491	3.244	1	30		KGEFRL
O=C(CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(OCOP(=O)([O-])[O-])cc2C1)N1CCCCC1	ZINC000043123522	562646276	/nfs/dbraw/zinc/64/62/76/562646276.db2.gz	WKBPUDWPEURAJT-RWVHCFRYSA-N	-2	0	552.517	3.219	1	30		KGEFRL
CCCCCCCc1noc([C@H](CC)NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)n1	ZINC000043273849	562647306	/nfs/dbraw/zinc/64/73/06/562647306.db2.gz	QPPYOPLFBARXOD-PMACEKPBSA-N	-2	0	510.528	3.369	1	30		KGEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(C)=O)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049589296	562664867	/nfs/dbraw/zinc/66/48/67/562664867.db2.gz	HNDCIBOLIPKZLK-IMSSZDMLSA-N	-2	0	688.767	3.388	1	30		KGEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](COC)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049627215	562667539	/nfs/dbraw/zinc/66/75/39/562667539.db2.gz	DBCMOYRGFLGJEM-ULVCARPJSA-N	-2	0	690.783	3.445	1	30		KGEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@H](O)[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049654596	562668111	/nfs/dbraw/zinc/66/81/11/562668111.db2.gz	JLLNCSBZGAGFCS-HBYAXTRPSA-N	-2	0	646.730	3.429	1	30		KGEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1OC(C)=O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049683030	562669248	/nfs/dbraw/zinc/66/92/48/562669248.db2.gz	BLLBSNJKVCZQHN-AJPRYCMWSA-N	-3	0	732.776	3.454	1	30		KGEFRL
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)[N-]c1nnc(o1)CCCCc1ccc3ccnc(c3c1)O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000049723167	562673030	/nfs/dbraw/zinc/67/30/30/562673030.db2.gz	LKZJEIMRHBWEQH-ROEOPCRVSA-N	-2	0	691.811	3.491	1	30		KGEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CCCCCCCCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049733789	562673356	/nfs/dbraw/zinc/67/33/56/562673356.db2.gz	QFDMHFCKYABOIA-KTXIUJQTSA-N	-3	0	692.755	3.396	1	30		KGEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000049733945	562673343	/nfs/dbraw/zinc/67/33/43/562673343.db2.gz	QRNLEHORTSJWGY-NCSQYGPNSA-N	-3	0	674.740	3.157	1	30		KGEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)OC)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000049734024	562673388	/nfs/dbraw/zinc/67/33/88/562673388.db2.gz	WOSIUNHTBBQDCM-NIDUXFIOSA-N	-2	0	688.767	3.245	1	30		KGEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@H](O)[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049794031	562685339	/nfs/dbraw/zinc/68/53/39/562685339.db2.gz	JLLNCSBZGAGFCS-PHBWFSNLSA-N	-2	0	646.730	3.429	1	30		KGEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@H](C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](O)[C@H](C)Cc1ccccc1	ZINC000049799649	562685423	/nfs/dbraw/zinc/68/54/23/562685423.db2.gz	BLYLLXAKVCZQCZ-WISBOIDGSA-N	-3	0	632.703	3.198	1	30		KGEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1OC(=O)CCCCCCCCC)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049832245	562687206	/nfs/dbraw/zinc/68/72/06/562687206.db2.gz	JUNRFKDECAHHTF-KTXIUJQTSA-N	-3	0	692.755	3.396	1	30		KGEFRL
CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@H](OC(C)=O)[C@@H](C)C/C=C/c3ccccc3)O[C@@]1(C(=O)[O-])[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2	ZINC000049889271	562691932	/nfs/dbraw/zinc/69/19/32/562691932.db2.gz	CGQGIYLITCUENM-RDJPBGQXSA-N	-3	0	678.728	3.310	1	30	in-vivo	KGEFRL
CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@@H](C)C/C=C/c3ccccc3)O[C@@]1(C(=O)[O-])[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2	ZINC000049889272	562691936	/nfs/dbraw/zinc/69/19/36/562691936.db2.gz	CGQGIYLITCUENM-ASUADGFPSA-N	-3	0	678.728	3.310	1	30	in-vivo	KGEFRL
CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@H](OC(C)=O)[C@H](C)C/C=C/c3ccccc3)O[C@@]1(C(=O)[O-])[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2	ZINC000049889273	562691916	/nfs/dbraw/zinc/69/19/16/562691916.db2.gz	CGQGIYLITCUENM-OIJBWKAQSA-N	-3	0	678.728	3.310	1	30	in-vivo	KGEFRL
CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](C)C/C=C/c3ccccc3)O[C@@]1(C(=O)[O-])[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2	ZINC000049889274	562691929	/nfs/dbraw/zinc/69/19/29/562691929.db2.gz	CGQGIYLITCUENM-UOIPLHIQSA-N	-3	0	678.728	3.310	1	30	in-vivo	KGEFRL
C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccccc1)n1c(C)c(Cl)nc([N-]C(=O)OC(C)(C)C)c1=O)C(=O)[O-]	ZINC000058590909	562700328	/nfs/dbraw/zinc/70/03/28/562700328.db2.gz	QULDPMQLYLBHEG-DQIAKBPPSA-N	-2	0	502.955	3.287	1	30		KGEFRL
C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccccc1)n1c(C)c(Cl)nc([N-]C(=O)OC(C)(C)C)c1=O)C(=O)[O-]	ZINC000064361666	562704811	/nfs/dbraw/zinc/70/48/11/562704811.db2.gz	QULDPMQLYLBHEG-JRLRZGBRSA-N	-2	0	502.955	3.287	1	30		KGEFRL
N#Cc1c(-c2ccccc2)cn(-c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c1NC(=O)CCC(=O)[O-]	ZINC000064512488	562706215	/nfs/dbraw/zinc/70/62/15/562706215.db2.gz	MAQQOOOHJJYUAI-UHFFFAOYSA-N	-2	0	515.551	4.015	1	30		KGEFRL
COc1cc(/C=C2\CN(P(=O)([O-])[O-])C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC	ZINC000064526962	562706754	/nfs/dbraw/zinc/70/67/54/562706754.db2.gz	HXBAJCJVGASJTO-ZEELXFFVSA-N	-2	0	535.486	3.183	1	30		KGEFRL
N#Cc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000084506061	562743229	/nfs/dbraw/zinc/74/32/29/562743229.db2.gz	YWAKWJQTOAUQRV-GCJKJVERSA-N	-3	0	502.479	3.120	1	30		KGEFRL
O=C(NCCCSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/[O-])/C(Cc1ccc(O)c(Br)c1)=N/[O-]	ZINC000084652885	562746695	/nfs/dbraw/zinc/74/66/95/562746695.db2.gz	BDYSKDIFUSBAPW-UOSOPFLXSA-N	-2	0	646.358	3.424	1	30		KGEFRL
Cc1ccccc1S(=O)([O-])=NC(=O)Nc1ccc(-c2cc(C(=O)N[C@H](C(=O)[O-])C(C)C)on2)cc1	ZINC000084668557	562747654	/nfs/dbraw/zinc/74/76/54/562747654.db2.gz	BQXRHEYCSAQMMP-FQEVSTJZSA-N	-2	0	500.533	3.204	1	30		KGEFRL
CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000095610038	562784152	/nfs/dbraw/zinc/78/41/52/562784152.db2.gz	WLXMMKXNDCWWHB-KGIQSIOISA-N	-2	0	781.973	3.158	1	30	in-vivo	KGEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C[N-]S(=O)(=O)C(F)(F)F)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000095614621	562786762	/nfs/dbraw/zinc/78/67/62/562786762.db2.gz	XABUMMROFYVTIR-KLNZUXGYSA-N	-3	0	807.834	3.238	1	30		KGEFRL
CCCCCCCCCCCCO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2ccc(N)nc2=O)C[C@@H]1O	ZINC000105522145	562825400	/nfs/dbraw/zinc/82/54/00/562825400.db2.gz	CUNOQBJBYHBNMP-BJLQDIEVSA-N	-2	0	555.502	3.645	1	30		KGEFRL
CCCCCCCCCCCCO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2ccc(N)nc2=O)C[C@H]1O	ZINC000105522149	562825396	/nfs/dbraw/zinc/82/53/96/562825396.db2.gz	CUNOQBJBYHBNMP-HBFSDRIKSA-N	-2	0	555.502	3.645	1	30		KGEFRL
CC1=C(COS(=O)(=O)[O-])C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OS(=O)(=O)[O-])C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	ZINC000138531585	562832023	/nfs/dbraw/zinc/83/20/23/562832023.db2.gz	XBFCQIHTYLWDLY-CKNDUULBSA-N	-2	0	630.734	3.007	1	30		KGEFRL
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CN[C@@H](CO)C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CN[C@@H](CO)C(=O)[O-])C(=O)C(=O)C2C(C)C	ZINC000150599550	562847040	/nfs/dbraw/zinc/84/70/40/562847040.db2.gz	QKAIXTWRQCKYSF-GYDWCZOJSA-N	-3	0	692.718	3.149	1	30		KGEFRL
CCc1cccc(C[C@H](NC(C)=O)C(=O)NC[C@@H](CCC(=O)N[C@@H](CCSC)C(=O)[O-])N(CC(C)=O)c2ccccc2C(=O)[O-])c1	ZINC000150613582	562848711	/nfs/dbraw/zinc/84/87/11/562848711.db2.gz	MNGYDLWOMOSISP-PKXQUSJVSA-N	-2	0	656.802	3.160	1	30		KGEFRL
CCc1cccc(C[C@@H](NC(C)=O)C(=O)NC[C@@H](CCC(=O)N[C@@H](CCSC)C(=O)[O-])N(CC(C)=O)c2ccccc2C(=O)[O-])c1	ZINC000150613583	562848702	/nfs/dbraw/zinc/84/87/02/562848702.db2.gz	MNGYDLWOMOSISP-FPNNDXFKSA-N	-2	0	656.802	3.160	1	30		KGEFRL
CCc1cccc(C[C@H](NC(C)=O)C(=O)NC[C@H](CCC(=O)N[C@@H](CCSC)C(=O)[O-])N(CC(C)=O)c2ccccc2C(=O)[O-])c1	ZINC000150613585	562848701	/nfs/dbraw/zinc/84/87/01/562848701.db2.gz	MNGYDLWOMOSISP-MYKRZTLLSA-N	-2	0	656.802	3.160	1	30		KGEFRL
CCc1cccc(C[C@@H](NC(C)=O)C(=O)NC[C@H](CCC(=O)N[C@@H](CCSC)C(=O)[O-])N(CC(C)=O)c2ccccc2C(=O)[O-])c1	ZINC000150613588	562848700	/nfs/dbraw/zinc/84/87/00/562848700.db2.gz	MNGYDLWOMOSISP-RZDMPUFOSA-N	-2	0	656.802	3.160	1	30		KGEFRL
Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccc(I)cc1C(F)(F)F)C(S(=O)(=O)[O-])=C2	ZINC000169307977	562853970	/nfs/dbraw/zinc/85/39/70/562853970.db2.gz	SIBFIXSSMRRLCB-IWIPYMOSSA-N	-2	0	617.321	3.032	1	30		KGEFRL
O=S(=O)([O-])c1ccc2c(O)c(N=Nc3ccc(I)cc3Cl)c(S(=O)(=O)[O-])cc2c1	ZINC000169307983	562853996	/nfs/dbraw/zinc/85/39/96/562853996.db2.gz	XPOPVJOWLYVHIN-HKWRFOASSA-N	-2	0	568.754	3.084	1	30		KGEFRL
Cc1cc(-c2ccc(NN=C3C(=O)c4c(N)cc(S(=O)(=O)[O-])cc4C=C3S(=O)(=O)[O-])c(C)c2)ccc1N	ZINC000169307985	562854000	/nfs/dbraw/zinc/85/40/00/562854000.db2.gz	GMJWWHDWSNWEBB-NFFVHWSESA-N	-2	0	542.595	3.275	1	30		KGEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCCC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169358453	562863986	/nfs/dbraw/zinc/86/39/86/562863986.db2.gz	SSVLGAUAXQCUDV-PMHNSQJTSA-N	-3	0	721.797	3.291	1	30		KGEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169372291	562864849	/nfs/dbraw/zinc/86/48/49/562864849.db2.gz	QGBYFOLYEPZFML-ZKDJYWCWSA-N	-3	0	692.755	3.108	1	30		KGEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)C[C@H](C)Cc1ccccc1	ZINC000169372293	562864848	/nfs/dbraw/zinc/86/48/48/562864848.db2.gz	AABBWGRBUNATRS-OACSVGLCSA-N	-3	0	632.703	3.342	1	30		KGEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(=O)CC)[C@H](C)Cc1ccccc1	ZINC000169372343	562864842	/nfs/dbraw/zinc/86/48/42/562864842.db2.gz	JXFBQWQWHQFZTC-SUXFAJRCSA-N	-3	0	704.766	3.274	1	30		KGEFRL
Cc1noc([N-]S(=O)(=O)c2ccc(-n3c([S-])c(C#N)c(-c4cccnc4)c(C#N)c3=O)cc2)c1C	ZINC000299830659	562885323	/nfs/dbraw/zinc/88/53/23/562885323.db2.gz	ONKXFLNHPSUWRG-UHFFFAOYSA-N	-2	0	504.553	3.337	1	30		KGEFRL
O=C([O-])C(O)=CC(=O)c1cccc(Cn2cc(C(=O)[O-])c(=O)c3cc(I)ccc32)c1	ZINC000299834823	562886619	/nfs/dbraw/zinc/88/66/19/562886619.db2.gz	CLRRVVPSHPHWJD-LSCVHKIXSA-N	-2	0	519.247	3.062	1	30		KGEFRL
C/C(=C\CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)[C@@](C)(COC(=O)C[C@@](C)(O)CC(=O)[O-])[C@@H]1CC3=O)C(=O)[O-]	ZINC000473089231	562897398	/nfs/dbraw/zinc/89/73/98/562897398.db2.gz	KQPHEVLEJQGFTM-JSMRCVIMSA-N	-2	0	672.768	3.399	1	30		KGEFRL
N#Cc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(N(CC(=O)[O-])S(=O)(=O)c3ccc(C#N)cc3)c3ccccc32)cc1	ZINC000473104135	562898136	/nfs/dbraw/zinc/89/81/36/562898136.db2.gz	ONBIYOXDYQDZBR-UHFFFAOYSA-N	-2	0	604.622	3.143	1	30		KGEFRL
CCCCCCCCCCCCOCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000473146835	562901397	/nfs/dbraw/zinc/90/13/97/562901397.db2.gz	DMYUAFOYLYPRFX-XUVXKRRUSA-N	-2	0	506.533	3.144	1	30		KGEFRL
COc1ccc(OC)c(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c3=O)n2)c1	ZINC000653719120	562908683	/nfs/dbraw/zinc/90/86/83/562908683.db2.gz	VZPMQKYSOXYHSA-LYBHJNIJSA-N	-2	0	501.546	3.265	1	30		KGEFRL
COCc1[n-]n(-c2nc(-c3ccc(OC)cc3)cs2)c(=O)c1N=Nc1ccc2c(c1)cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-]	ZINC000653723601	562908946	/nfs/dbraw/zinc/90/89/46/562908946.db2.gz	ILCZLMWJHWEZNH-NFFVHWSESA-N	-3	0	631.670	3.282	1	30		KGEFRL