smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+][C@]1(C(=O)[O-])[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(F)c1)[C@]2(F)C(=O)[O-]	ZINC000013582207	204536427	/nfs/dbraw/zinc/53/64/27/204536427.db2.gz	BBANVACNTZLDHJ-JAGWWQSPSA-N	-1	0	361.728	1.589	1	0		FDAFRM
COC(=O)C[N-]S(=O)(=O)N(Cc1ccccc1)C(=O)OC(C)(C)C	ZINC000040894151	205084288	/nfs/dbraw/zinc/08/42/88/205084288.db2.gz	JCRPJEQFXCCJBS-UHFFFAOYSA-N	-1	0	358.416	1.431	1	0		FDAFRM
COc1c(C)c2c(c(O)c1C/C=C(\C)C[NH2+]CP(=O)([O-])[O-])C(=O)OC2	ZINC000040566191	205072250	/nfs/dbraw/zinc/07/22/50/205072250.db2.gz	SDULPTOQJFBJCY-RUDMXATFSA-N	-1	0	371.326	1.593	1	0		FDAFRM
CC[C@H]1C=C[C@@H](C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)N(C(C)=O)C1	ZINC000169302988	206248942	/nfs/dbraw/zinc/24/89/42/206248942.db2.gz	KNAROJKRFLCGPR-HOCLYGCPSA-N	-1	0	350.440	1.613	3	0		FDAFRM
NC(=[NH2+])c1ccc(NC(=O)c2cccc(N[C@H](CC(=O)[O-])C(=O)[O-])c2)cc1	ZINC000013782918	204553138	/nfs/dbraw/zinc/55/31/38/204553138.db2.gz	YHXDTJXBUYNKRJ-CQSZACIVSA-N	-1	0	370.365	1.563	1	0		FDAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/CSc3nncs3)[C@H](C)[C@H]12	ZINC000026269651	204849092	/nfs/dbraw/zinc/84/90/92/204849092.db2.gz	VSDWPAKYMZKRSR-WSSGGGNQSA-N	-1	0	367.452	1.383	1	0		FDAFRM
O=C([O-])c1ccc(N2C(=O)CCC2(CO)CO)c(COc2ccccc2)c1	ZINC000084653724	205657819	/nfs/dbraw/zinc/65/78/19/205657819.db2.gz	KVJPNIGLHPPEPD-UHFFFAOYSA-N	-1	0	371.389	1.814	1	0		FDAFRM
C[C@H]1Sc2c(C(=O)[O-])c(=O)c3cc(F)c(N4CCNC(=O)C4)cc3n21	ZINC000027548466	132916631	/nfs/dbraw/zinc/91/66/31/132916631.db2.gz	KLODSOBFASNQSI-SSDOTTSWSA-N	-1	0	363.370	1.399	1	0		FDAFRM
O=C([O-])C[C@H]1N[C@H](/C(=C/c2ccccc2)NC(=O)c2ccccc2)OC1=O	ZINC000006514131	204251949	/nfs/dbraw/zinc/25/19/49/204251949.db2.gz	JSJKWEALTZCBIE-WRHXIEKYSA-N	-1	0	366.373	1.773	1	0		FDAFRM
[NH3+][C@]1(C(=O)[O-])[C@H]2[C@@H](C[C@H]1OCc1ccc(F)c(Cl)c1)[C@]2(F)C(=O)[O-]	ZINC000013582210	204536654	/nfs/dbraw/zinc/53/66/54/204536654.db2.gz	LDVVTEAWYBZUIG-JAGWWQSPSA-N	-1	0	361.728	1.589	1	0		FDAFRM
CC1(C)S[C@H]2[C@H](NC(=O)NCCc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000028252038	204878720	/nfs/dbraw/zinc/87/87/20/204878720.db2.gz	JKPVUIAQFUSNRR-DYEKYZERSA-N	-1	0	363.439	1.044	1	0		FDAFRM
C[C@H]1CC[C@@](O)(C[C@H](O)CO)C(C)(C)[C@@]12Cc1cc(C(=O)[O-])ccc1O2	ZINC000049033675	205167565	/nfs/dbraw/zinc/16/75/65/205167565.db2.gz	OOIWIYLIWNGQTJ-KKFOWGLESA-N	-1	0	364.438	1.989	1	0		FDAFRM
CN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3[C@@H]2C[C@@H]2F)CC1	ZINC000027089333	132916201	/nfs/dbraw/zinc/91/62/01/132916201.db2.gz	ZCFKFRBZMYQAJA-WCQYABFASA-N	-1	0	364.352	1.269	1	0		FDAFRM
CC(C)(C)OC(=O)N[C@H]1C[C@@H](O)c2ccccc2N(CC(=O)[O-])C1=O	ZINC000003589461	204107414	/nfs/dbraw/zinc/10/74/14/204107414.db2.gz	SKZGYTUEMKZBPM-WCQYABFASA-N	-1	0	350.371	1.435	1	0		FDAFRM
COc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC(=O)[O-])cc1	ZINC000003634585	204109044	/nfs/dbraw/zinc/10/90/44/204109044.db2.gz	WWVGHEMMAGMLPE-INIZCTEOSA-N	-1	0	356.378	1.237	3	0		FDAFRM
COC(=O)[C@H](CC(C)C)N[C@H]1CCc2ccccc2N(CC(=O)[O-])C1=O	ZINC000029338238	204897652	/nfs/dbraw/zinc/89/76/52/204897652.db2.gz	DIAKVMVEHAUODE-GJZGRUSLSA-N	-1	0	362.426	1.596	1	0		FDAFRM
CCCCCC[C@H]1C(=O)N[C@](C(=O)[O-])([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O	ZINC000035259370	204987285	/nfs/dbraw/zinc/98/72/85/204987285.db2.gz	ADDRECXFKLYOGC-MUAMBBPCSA-N	-1	0	353.459	1.994	1	0		FDAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CC2)CCCN(C(=O)c2ccccc2)C1	ZINC000061908673	205289790	/nfs/dbraw/zinc/28/97/90/205289790.db2.gz	ODJBBUCNHKBXQK-QGZVFWFLSA-N	-1	0	350.440	1.537	3	0		FDAFRM
O=C([O-])[C@@H]1Cc2cn(nn2)C/C=C\COc2ccc(Cl)c(c2)C(=O)N1	ZINC000169313420	206250402	/nfs/dbraw/zinc/25/04/02/206250402.db2.gz	FCYAEWBZIOBHAX-BOPNBLERSA-N	-1	0	362.773	1.306	1	0		FDAFRM
O=C([O-])c1ccc(N2CCOCC2)c(N2C(=O)[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c1	ZINC000003672456	132254256	/nfs/dbraw/zinc/25/42/56/132254256.db2.gz	CCWCSIOWVTWCQZ-PRRDBKRISA-N	-1	0	368.389	1.533	1	0		FDAFRM
NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(Cl)cc1NCc1ccco1	ZINC000040504936	205071533	/nfs/dbraw/zinc/07/15/33/205071533.db2.gz	FSVHVMMANNQJPO-UHFFFAOYSA-N	-1	0	366.804	1.439	1	0		FDAFRM
C[C@H]1OCc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000008672945	560210731	/nfs/dbraw/zinc/21/07/31/560210731.db2.gz	VPHHLUBYHQLWKI-SNVBAGLBSA-N	-1	0	361.373	1.639	1	0	in-vitro	FDAFRM
O=C([O-])CCC(=O)N1CCc2cc(S(=O)(=O)N3CCCC3)ccc21	ZINC000004936396	204177958	/nfs/dbraw/zinc/17/79/58/204177958.db2.gz	VTADJRQIAWFRQV-UHFFFAOYSA-N	-1	0	352.412	1.225	1	0		FDAFRM
Cc1cc(-c2cn(-c3ccc4c(c3)S(=O)(=O)[N-]C4=O)nn2)ccc1F	ZINC000169309506	206249108	/nfs/dbraw/zinc/24/91/08/206249108.db2.gz	NXCMIBNKQSKHPV-UHFFFAOYSA-N	-1	0	358.354	1.814	1	0		FDAFRM
CN1C[C@](C)(CO)Oc2cc(N(Cc3ccccc3)C(=O)C(=O)[O-])ccc21	ZINC000095565935	132215454	/nfs/dbraw/zinc/21/54/54/132215454.db2.gz	UIVYSJJJSYOTED-HXUWFJFHSA-N	-1	0	370.405	1.884	1	0		FDAFRM
Cc1[nH][nH]c(=O)c1[C@@]1(C(=O)[O-])CC(c2c[nH]c3ccccc32)=NC(=S)N1	ZINC000102960284	222315341	/nfs/dbraw/zinc/31/53/41/222315341.db2.gz	OMRBUQCXKBOHFV-SUMWQHHRSA-N	-1	0	369.406	1.181	1	0		FDAFRM
Nc1nc2c(ncn2CCC[C@H](c2ccccc2)[P@@](=O)([O-])O)c(N)n1	ZINC000001633701	204015262	/nfs/dbraw/zinc/01/52/62/204015262.db2.gz	HYOVJIHXUBOORU-LLVKDONJSA-N	-1	0	362.330	1.690	1	0		FDAFRM
CN1C[C@H]2C[C@@H]1CN2c1nc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1	ZINC000027745734	204867841	/nfs/dbraw/zinc/86/78/41/204867841.db2.gz	YQEYZEVHHCWMBN-GHMZBOCLSA-N	-1	0	358.373	1.461	1	0		FDAFRM
Cc1cccc(NC(=O)C2=C([O-])c3sccc3S(=O)(=O)N2C)n1	ZINC000027738443	204868150	/nfs/dbraw/zinc/86/81/50/204868150.db2.gz	PKYMDYQWEZITKH-UHFFFAOYSA-N	-1	0	351.409	1.951	1	0		FDAFRM
COCCNC(=O)c1c([O-])c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O	ZINC000040421933	205069990	/nfs/dbraw/zinc/06/99/90/205069990.db2.gz	ADDAVDPIWMAUCW-UHFFFAOYSA-N	-1	0	371.368	1.735	1	0		FDAFRM
CC1(C)[C@H]2C[C@@H]1C(CO[P@@](=O)([O-])OC[C@@H](COC=O)OC=O)=CC2	ZINC000040861315	205082834	/nfs/dbraw/zinc/08/28/34/205082834.db2.gz	NUYACIDQFCRRCS-MGPQQGTHSA-N	-1	0	362.315	1.827	1	0		FDAFRM
O=C([O-])[C@@H]1Cn2cc(nn2)C/C=C\COc2ccc(Cl)c(c2)C(=O)N1	ZINC000169313419	206250902	/nfs/dbraw/zinc/25/09/02/206250902.db2.gz	PIRIIWBJGLBSQS-BOPNBLERSA-N	-1	0	362.773	1.306	1	0		FDAFRM
C[C@H]1CN(c2cc3c(cc2N)c(=O)c(C(=O)[O-])cn3C2CC2)CC[C@@H]1O	ZINC000100917552	132233470	/nfs/dbraw/zinc/23/34/70/132233470.db2.gz	FCOWJRSGLIANNU-BTDLBPIBSA-N	-1	0	357.410	1.824	1	0		FDAFRM
O=C([O-])c1cc(N2C(=O)[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)ccc1N1CCOCC1	ZINC000000785066	132252014	/nfs/dbraw/zinc/25/20/14/132252014.db2.gz	KFAZNOBXQANDNL-PRRDBKRISA-N	-1	0	368.389	1.533	1	0		FDAFRM
COc1cccc([C@@H]2c3cc4c(cc3O[C@](O)(CO)[C@H]2C(=O)[O-])OCO4)c1	ZINC000001614344	204013421	/nfs/dbraw/zinc/01/34/21/204013421.db2.gz	GUWFPWALNXSHLI-ZHALLVOQSA-N	-1	0	374.345	1.330	1	0		FDAFRM
O=C([O-])C[C@H]1N[C@@H](/C(=C/c2ccccc2)NC(=O)c2ccccc2)OC1=O	ZINC000006514130	204251707	/nfs/dbraw/zinc/25/17/07/204251707.db2.gz	JSJKWEALTZCBIE-CFIUCSMOSA-N	-1	0	366.373	1.773	1	0		FDAFRM
O=C([O-])c1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(O)cc1	ZINC000006716772	204261828	/nfs/dbraw/zinc/26/18/28/204261828.db2.gz	SORCZKVIGXLCNH-UHFFFAOYSA-N	-1	0	350.352	1.007	1	0	in-vivo	FDAFRM
Cc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H]1N2C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@@]21O3	ZINC000169300675	206249204	/nfs/dbraw/zinc/24/92/04/206249204.db2.gz	MPMGYYYSXBITBB-NGWKGSGYSA-N	-1	0	353.374	1.826	1	0		FDAFRM
O=C([O-])[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)NCc1ccccc1Br	ZINC000013152990	206301791	/nfs/dbraw/zinc/30/17/91/206301791.db2.gz	ZFLPDMLARUAPFU-RNJOBUHISA-N	-1	0	352.184	1.720	1	0		FDAFRM
Cc1[nH][nH]c(=O)c1[C@]1(C(=O)[O-])CC(c2c[nH]c3ccccc32)=NC(=S)N1	ZINC000102960277	222315720	/nfs/dbraw/zinc/31/57/20/222315720.db2.gz	OMRBUQCXKBOHFV-GUYCJALGSA-N	-1	0	369.406	1.181	1	0		FDAFRM
O=C([O-])c1ccc(N2CCOCC2)c(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1	ZINC000004183758	518289079	/nfs/dbraw/zinc/28/90/79/518289079.db2.gz	CCWCSIOWVTWCQZ-OGRXGRENSA-N	-1	0	368.389	1.533	2	0		FDAFRM
O=C([O-])c1sc(N2CCOCC2)nc1CC(=O)N1CCc2ccccc21	ZINC000103240849	209249023	/nfs/dbraw/zinc/24/90/23/209249023.db2.gz	FLULBARKMUHPTM-UHFFFAOYSA-N	-1	0	373.434	1.810	1	0		FDAFRM
CCCCOCCOc1ccc(CC2C(=O)NC(=S)N=C2[O-])cc1	ZINC000101282137	209223173	/nfs/dbraw/zinc/22/31/73/209223173.db2.gz	NAPPFJRDHLONMQ-UHFFFAOYSA-N	-1	0	350.440	1.572	1	0		FDAFRM
CC(=O)Nc1cc(C)c(Cl)cc1S(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000013687267	207477082	/nfs/dbraw/zinc/47/70/82/207477082.db2.gz	UZBUVQNUYFWXNE-LBPRGKRZSA-N	-1	0	360.819	1.845	1	0		FDAFRM
C[C@@]1(C(=O)[O-])CC[C@H](O)[C@@]2(C)[C@H]3CC[C@@]4(C)C[C@@]3(COC4=O)[C@@H](O)C[C@H]12	ZINC000040393060	208251316	/nfs/dbraw/zinc/25/13/16/208251316.db2.gz	LXXJPTXNBVBUTL-SKPMIDIPSA-N	-1	0	366.454	1.969	1	0		FDAFRM
O=C([O-])[C@@H]1C[C@H]2C[C@@H](Oc3c(F)cccc3-c3nn[nH]n3)CC[C@H]2C[NH2+]1	ZINC000103279937	209250601	/nfs/dbraw/zinc/25/06/01/209250601.db2.gz	AADXLPFEXGJFAA-MIJXAVMKSA-N	-1	0	361.377	1.616	1	0		FDAFRM
Cc1cccc(C=c2[nH]c(=O)c(=Cc3nc[nH]c3C(C)(C)C)[n-]c2=O)c1	ZINC000102972928	209243966	/nfs/dbraw/zinc/24/39/66/209243966.db2.gz	VXOHJTHRIJTRTP-VULZFCBJSA-N	-1	0	350.422	1.050	1	0		FDAFRM
CC(C)[C@H](NC(=O)CN(c1nc(Cl)nc2nc[nH]c21)C1CC1)C(=O)[O-]	ZINC000045389585	208333145	/nfs/dbraw/zinc/33/31/45/208333145.db2.gz	YUVCTQSHRMBISL-JTQLQIEISA-N	-1	0	366.809	1.201	1	0		FDAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)C2CC2)CCCN(C(=O)c2ccccc2)C1	ZINC000061908672	671300531	/nfs/dbraw/zinc/30/05/31/671300531.db2.gz	ODJBBUCNHKBXQK-KRWDZBQOSA-N	-1	0	350.440	1.537	3	0		FDAFRM
COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2c(CO)cnc(C)c2O)N1	ZINC000103249340	209249815	/nfs/dbraw/zinc/24/98/15/209249815.db2.gz	ZZVQEOVUTFYSIH-YJBOKZPZSA-N	-1	0	367.405	1.846	1	0		FDAFRM
CC(=O)NC1=NN(C(C)=O)[C@H](c2cc3cc(C)ccc3n3nnnc23)S1	ZINC000096931752	209162588	/nfs/dbraw/zinc/16/25/88/209162588.db2.gz	POGCFFGYHIYEGD-HNNXBMFYSA-N	-1	0	369.410	1.587	1	0		FDAFRM
Nc1ncnc2c1nc(/C=C/C[P@@](=O)([O-])O)n2CCc1ccccc1	ZINC000040937001	208276562	/nfs/dbraw/zinc/27/65/62/208276562.db2.gz	JNKQJBWMDXSRTH-QPJJXVBHSA-N	-1	0	359.326	1.842	1	0		FDAFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCN[C@@H](CF)C3)c(F)cc2c1=O	ZINC000003798981	132385712	/nfs/dbraw/zinc/38/57/12/132385712.db2.gz	HHPPHVMMUNQJMH-JTQLQIEISA-N	-1	0	363.364	1.921	1	0		FDAFRM
CNC(=O)Nc1ccc2c(c1)[C@@H](CC(=O)[O-])c1c-2[nH]c(=O)c2nccn21	ZINC000003924254	581099870	/nfs/dbraw/zinc/09/98/70/581099870.db2.gz	ZIAYSTMIZWQEEP-LLVKDONJSA-N	-1	0	353.338	1.361	1	0		FDAFRM
O=C([O-])CNS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1	ZINC000013393790	207459916	/nfs/dbraw/zinc/45/99/16/207459916.db2.gz	GTVSLESHUWUIKB-IZZDOVSWSA-N	-1	0	360.391	1.701	1	0		FDAFRM
O=C([O-])[C@H](Cc1ccc(O)cc1)NC=C1N=C(c2ccccc2)OC1=O	ZINC000034172367	208102748	/nfs/dbraw/zinc/10/27/48/208102748.db2.gz	RMBUOVBKLGNQPR-KFXIKWRMSA-N	-1	0	352.346	1.823	1	0		FDAFRM
COc1ccc(-c2nn[nH]n2)c(O[C@H]2CC[C@H]3C[NH2+][C@H](C(=O)[O-])C[C@H]3C2)c1	ZINC000103279927	209250331	/nfs/dbraw/zinc/25/03/31/209250331.db2.gz	GICNFJKCOYQQKC-WJNVRWDZSA-N	-1	0	373.413	1.486	1	0		FDAFRM
CN(C)Cc1cn(-c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)nn1	ZINC000098081953	209205183	/nfs/dbraw/zinc/20/51/83/209205183.db2.gz	YQLQRXFWJSIIMU-UHFFFAOYSA-N	-1	0	371.372	1.816	1	0		FDAFRM
CN(C)C(=O)C(F)(F)[C@@H](c1ccccc1)c1c([O-])n(C)c(=O)n(C)c1=O	ZINC000006437665	207140931	/nfs/dbraw/zinc/14/09/31/207140931.db2.gz	SEFJSXGWMWKYCR-LBPRGKRZSA-N	-1	0	367.352	1.160	1	0		FDAFRM
Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H]1N2C(=O)[C@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@]12O3	ZINC000013153421	207453748	/nfs/dbraw/zinc/45/37/48/207453748.db2.gz	MPMGYYYSXBITBB-QXELRBCHSA-N	-1	0	353.374	1.826	1	0		FDAFRM
NC(=O)C(=O)c1cn(Cc2ccccc2)c2cccc(OCC(=O)[O-])c12	ZINC000013445784	207460794	/nfs/dbraw/zinc/46/07/94/207460794.db2.gz	CJRUYCNQIQGMTK-UHFFFAOYSA-N	-1	0	352.346	1.821	1	0		FDAFRM
Nc1ncnc2c1nc(NCC[P@@](=O)([O-])O)n2CCc1ccccc1	ZINC000040938116	208276445	/nfs/dbraw/zinc/27/64/45/208276445.db2.gz	JQPDOKOMLNXFEN-UHFFFAOYSA-N	-1	0	362.330	1.241	1	0		FDAFRM
COc1cccc(O[C@H]2CC[C@H]3C[NH2+][C@H](C(=O)[O-])C[C@H]3C2)c1-c1nn[nH]n1	ZINC000103279909	209251107	/nfs/dbraw/zinc/25/11/07/209251107.db2.gz	TVGFWNQRZJDMTI-RNJOBUHISA-N	-1	0	373.413	1.486	1	0		FDAFRM
O=C([O-])[C@@H]1Cn2cc(nn2)CCCCOc2ccc(Cl)c(c2)C(=O)N1	ZINC000103260923	209250556	/nfs/dbraw/zinc/25/05/56/209250556.db2.gz	BZQOVKWCZOREGY-AWEZNQCLSA-N	-1	0	364.789	1.530	1	0		FDAFRM
CCCc1nnc(NC(=O)c2c([O-])c3cccc4c3n(c2=O)CC4)s1	ZINC000103142529	209246380	/nfs/dbraw/zinc/24/63/80/209246380.db2.gz	VGCFPXCQJKMESX-LBPRGKRZSA-N	-1	0	356.407	1.831	1	0		FDAFRM
CCc1nn2c([n-]1)nc(C)c(NS(=O)(=O)c1ccc(F)c(C)c1)c2=O	ZINC000008594399	207237927	/nfs/dbraw/zinc/23/79/27/207237927.db2.gz	INNQEERGRIUMDN-UHFFFAOYSA-N	-1	0	365.390	1.949	1	0		FDAFRM
O=C([O-])Cc1nn(Cc2nc(-c3ccccn3)no2)c(=O)c2ccccc12	ZINC000013449044	207461876	/nfs/dbraw/zinc/46/18/76/207461876.db2.gz	ZAHPEMBCUDLTEN-UHFFFAOYSA-N	-1	0	363.333	1.517	1	0		FDAFRM
COCCNC(=O)c1c([O-])c2ncc(Cc3ccccc3)cc2[nH]c1=O	ZINC000035813857	208135780	/nfs/dbraw/zinc/13/57/80/208135780.db2.gz	YJOLOQAOGXJDFV-UHFFFAOYSA-N	-1	0	353.378	1.596	1	0		FDAFRM
COC(=O)[C@H](CC(C)C)NC(=O)N[C@H](C(=O)[O-])c1ccc(F)c(OC)c1	ZINC000045390138	208334737	/nfs/dbraw/zinc/33/47/37/208334737.db2.gz	CERMXVODRACLTJ-JSGCOSHPSA-N	-1	0	370.377	1.847	1	0		FDAFRM
Cc1cn([C@H]2C=C[C@H](CO[P@](=O)([O-])C(F)(F)F)O2)c(=O)[nH]c1=O	ZINC000029250004	518191498	/nfs/dbraw/zinc/19/14/98/518191498.db2.gz	JZGLSENBUDENMC-HTQZYQBOSA-N	-1	0	356.193	1.020	1	0		FDAFRM
CC(=O)Cc1cc(=O)c2c(C)cc([O-])c([C@@H]3CC[C@H](O)[C@@H](CO)O3)c2o1	ZINC000095486261	291035340	/nfs/dbraw/zinc/03/53/40/291035340.db2.gz	JLOCEGBYKFJTGE-VBNZEHGJSA-N	-1	0	362.378	1.512	1	0	biogenic,in-vitro	FDAFRM
Cc1cc(C)n2nc(C(=O)[N-]S(=O)(=O)c3c(C)cccc3C)nc2n1	ZINC000169342521	209520342	/nfs/dbraw/zinc/52/03/42/209520342.db2.gz	GFCYEZRORQWOTK-UHFFFAOYSA-N	-1	0	359.411	1.477	1	0		FDAFRM
O=C([O-])c1ccc(CN2c3ccccc3C(=O)N3C[C@H](O)C[C@H]3C2=O)cc1	ZINC000096917675	209161154	/nfs/dbraw/zinc/16/11/54/209161154.db2.gz	NUHARFRGHOSVBH-PBHICJAKSA-N	-1	0	366.373	1.507	1	0		FDAFRM
O=C(NC[C@@H]1CCCO1)c1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[n-]1	ZINC000004861869	207055561	/nfs/dbraw/zinc/05/55/61/207055561.db2.gz	KSLJAPWBRXIHCE-LBPRGKRZSA-N	-1	0	372.360	1.023	1	0		FDAFRM
O=C([O-])C1=C(Cl)CC[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12	ZINC000029401154	207989386	/nfs/dbraw/zinc/98/93/86/207989386.db2.gz	HSJCZKXNWBCZHR-YPMHNXCESA-N	-1	0	350.758	1.090	1	0		FDAFRM
C[C@@]1(C(=O)[O-])CC[C@H](O)[C@]2(C)[C@H]1C[C@H](O)[C@@]13COC(=O)[C@@](C)(CC[C@H]12)C3	ZINC000040393059	208251058	/nfs/dbraw/zinc/25/10/58/208251058.db2.gz	LXXJPTXNBVBUTL-KPRLYYFJSA-N	-1	0	366.454	1.969	1	0		FDAFRM
C[C@@]1(C(=O)[O-])CC[C@H](O)[C@]2(C)[C@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@H]12)[C@@H](CO)C3=O	ZINC000095567705	209080305	/nfs/dbraw/zinc/08/03/05/209080305.db2.gz	ZYGJPARGCUFFBD-AYGFIOJWSA-N	-1	0	366.454	1.213	3	0		FDAFRM
CC(=O)[C@H](c1ccc(-c2ccccc2)cc1)C1(O)C(=O)[N-]C(=O)NC1=O	ZINC000095573514	209081534	/nfs/dbraw/zinc/08/15/34/209081534.db2.gz	FJUYBDSGTYSLQA-OAHLLOKOSA-N	-1	0	352.346	1.123	1	0		FDAFRM
Nc1c2ccncc2[nH]c(=O)c1-c1nc2cc(N3CCOCC3)ccc2[nH]1	ZINC000036176841	581100626	/nfs/dbraw/zinc/10/06/26/581100626.db2.gz	UYTRUCYRZKTLND-UHFFFAOYSA-N	-1	0	362.393	1.885	1	0		FDAFRM
C[C@@H](Oc1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	ZINC000101291801	209222729	/nfs/dbraw/zinc/22/27/29/209222729.db2.gz	NONJJLVGHLVQQM-CKRXIKOQSA-N	-1	0	364.423	1.086	1	0		FDAFRM
O=C(NN1CCOCC1)c1c([O-])c2cccnc2n(-c2ccccc2)c1=O	ZINC000100761059	209218037	/nfs/dbraw/zinc/21/80/37/209218037.db2.gz	KJPXQCQQIDQPCD-UHFFFAOYSA-N	-1	0	366.377	1.068	1	0		FDAFRM
O=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)[N-]C2=O)Nc1ccccc1	ZINC000013683285	220085320	/nfs/dbraw/zinc/08/53/20/220085320.db2.gz	IXISFQRCWARIAK-UHFFFAOYSA-N	-1	0	365.345	1.497	1	0		FDAFRM
CCN(CC)C(=S)SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C	ZINC000029392576	207989182	/nfs/dbraw/zinc/98/91/82/207989182.db2.gz	IYKKYFMICWTXNW-ZYUZMQFOSA-N	-1	0	358.485	1.500	1	0		FDAFRM
CCCCCc1cn([C@H]2C[C@@H]3O[P@@](=O)([O-])OC[C@H]3O2)c(=O)[nH]c1=O	ZINC000034809433	208111817	/nfs/dbraw/zinc/11/18/17/208111817.db2.gz	WMTJHPXDFVNEBJ-QJPTWQEYSA-N	-1	0	360.303	1.073	1	0		FDAFRM
O=C([O-])CCc1nc2c(C(=O)Nc3ccccc3)n3c(c2c(=O)[nH]1)CCC3	ZINC000045245511	208326427	/nfs/dbraw/zinc/32/64/27/208326427.db2.gz	KVIPVVYADRIHFI-UHFFFAOYSA-N	-1	0	366.377	1.940	1	0		FDAFRM
O=C([O-])CN1c2ccccc2CC[C@@H](NS(=O)(=O)c2ccccc2)C1=O	ZINC000053229385	208444033	/nfs/dbraw/zinc/44/40/33/208444033.db2.gz	VNPAEYMSXPEPSP-OAHLLOKOSA-N	-1	0	374.418	1.398	1	0		FDAFRM
CC(C)[C@H](NC(=O)OCC1CCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)CF	ZINC000028383031	581092781	/nfs/dbraw/zinc/09/27/81/581092781.db2.gz	NQZAWRXXFGLXBJ-WFASDCNBSA-N	-1	0	374.409	1.426	1	0		FDAFRM
O=C(NCc1ccccc1)Nc1cc2c(=O)n([O-])c(=O)[nH]c2cc1Cl	ZINC000035050344	211629403	/nfs/dbraw/zinc/62/94/03/211629403.db2.gz	WZMUHTXYCCBFAV-UHFFFAOYSA-N	-1	0	360.757	1.902	1	0		FDAFRM
O=C([O-])CN(C(=O)CF)C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	ZINC000028825330	211500320	/nfs/dbraw/zinc/50/03/20/211500320.db2.gz	OPILXAIBGUYPAD-CYBMUJFWSA-N	-1	0	366.345	1.197	1	0		FDAFRM
CCCn1c2cc(-c3ccc(OCC(=O)[O-])cc3)[nH]c2c(=O)n(C)c1=O	ZINC000013678968	211048758	/nfs/dbraw/zinc/04/87/58/211048758.db2.gz	BOAKPHNCXBGLGI-UHFFFAOYSA-N	-1	0	357.366	1.569	1	0		FDAFRM
COc1ccc(-c2nnc(NC(=O)C[C@H]3SC(=O)[N-]C3=O)s2)cc1	ZINC000103286764	222331276	/nfs/dbraw/zinc/33/12/76/222331276.db2.gz	CMFMVGWAHWDFHW-SECBINFHSA-N	-1	0	364.408	1.894	1	0		FDAFRM
O=C(NCc1ccc(F)cc1)c1nc2[nH]c3ccccc3n2c(=O)c1[O-]	ZINC000102410220	222296489	/nfs/dbraw/zinc/29/64/89/222296489.db2.gz	PWLVUDBJYDFOJT-UHFFFAOYSA-N	-1	0	352.325	1.951	1	0		FDAFRM
CCC(CC)Nc1cc(C(=O)[O-])ccc1N1C(=O)CCC1(CO)CO	ZINC000000007642	210247953	/nfs/dbraw/zinc/24/79/53/210247953.db2.gz	BNIJJJRESBVRNB-UHFFFAOYSA-N	-1	0	350.415	1.836	1	0	in-vivo	FDAFRM
NC(=O)N[C@@H]1[C@@H](C(=O)[O-])N(Cc2ccccc2)C(=O)N1Cc1ccccc1	ZINC000001625727	210362091	/nfs/dbraw/zinc/36/20/91/210362091.db2.gz	KBAMQSBJKLGFGF-HOTGVXAUSA-N	-1	0	368.393	1.572	1	0		FDAFRM
COc1cccc(-c2nnc(NC(=O)C[C@@H]3SC(=O)[N-]C3=O)s2)c1	ZINC000103284983	222332283	/nfs/dbraw/zinc/33/22/83/222332283.db2.gz	AJILCJHLKNHNAS-VIFPVBQESA-N	-1	0	364.408	1.894	1	0		FDAFRM
O=C([O-])C1=C([O-])c2ccccc2S(=O)(=O)N1CC(=O)c1ccccc1	ZINC000101933655	222287351	/nfs/dbraw/zinc/28/73/51/222287351.db2.gz	LDPKAEVQERYMBA-UHFFFAOYSA-N	-1	0	359.359	1.885	1	0		FDAFRM
Cc1[nH][nH]c(=O)c1[C@@]1(C(=O)[O-])CC(c2c[nH]c3ccccc32)=NC(=S)N1	ZINC000102960281	222315730	/nfs/dbraw/zinc/31/57/30/222315730.db2.gz	OMRBUQCXKBOHFV-CXAGYDPISA-N	-1	0	369.406	1.181	1	0		FDAFRM
CN1CCN(c2c(N)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CC1	ZINC000003789644	536417411	/nfs/dbraw/zinc/41/74/11/536417411.db2.gz	PMFKJVDGMKVQDN-UHFFFAOYSA-N	-1	0	360.389	1.508	1	0		FDAFRM
O=C([O-])CN1c2ccccc2CC[C@H](NS(=O)(=O)c2ccccc2)C1=O	ZINC000053229387	211915698	/nfs/dbraw/zinc/91/56/98/211915698.db2.gz	VNPAEYMSXPEPSP-HNNXBMFYSA-N	-1	0	374.418	1.398	1	0		FDAFRM
C=C/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1	ZINC000027988341	211476754	/nfs/dbraw/zinc/47/67/54/211476754.db2.gz	HKBBSZWCWGIULI-AHDLVKSGSA-N	-1	0	358.375	1.143	1	0		FDAFRM
CN1C(=O)C(=C([O-])Nc2ccc(Br)cc2)C(=O)N(C)C1=O	ZINC000026997786	211458201	/nfs/dbraw/zinc/45/82/01/211458201.db2.gz	LXUVYQGWDHCBHX-UHFFFAOYSA-N	-1	0	354.160	1.681	1	0		FDAFRM
[NH3+][C@H](Cc1nc2cc(C(F)(F)F)ccc2n1C[P@@](=O)([O-])O)C(=O)[O-]	ZINC000013862699	211063525	/nfs/dbraw/zinc/06/35/25/211063525.db2.gz	WVMUCXKOPOQJBH-SSDOTTSWSA-N	-1	0	367.220	1.145	1	0		FDAFRM
COc1ccc(-n2nc(C(=O)NCC(=O)[O-])c3ccccc3c2=O)cc1	ZINC000004118103	210509778	/nfs/dbraw/zinc/50/97/78/210509778.db2.gz	PFJGWIXIMQYRQL-UHFFFAOYSA-N	-1	0	353.334	1.209	3	0		FDAFRM
O=C(NCc1ccccc1)c1cc(-n2ncc(=O)[n-]c2=O)ccc1Cl	ZINC000071340278	221343390	/nfs/dbraw/zinc/34/33/90/221343390.db2.gz	LYHQRJPDSINWMN-UHFFFAOYSA-N	-1	0	356.769	1.504	1	0		FDAFRM
Cc1ccc2c(c1)[C@H]1OCC[C@@H]1[C@@H]1N2C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@@]21O3	ZINC000169300672	525624489	/nfs/dbraw/zinc/62/44/89/525624489.db2.gz	MPMGYYYSXBITBB-JWMIYEFGSA-N	-1	0	353.374	1.826	1	0		FDAFRM
O=C([O-])C[C@H]1CNC(=O)c2cc(Br)c(Br)n21	ZINC000035906582	211645111	/nfs/dbraw/zinc/64/51/11/211645111.db2.gz	DRDCMECERMJRNR-BYPYZUCNSA-N	-1	0	351.982	1.772	1	0		FDAFRM
C[C@H]1C(=O)[C@H](C)[C@H](c2ccco2)N2C(=O)[C@H]3[C@H](C(=O)[O-])[C@@H]4C=C[C@]3(O4)[C@H]12	ZINC000013153453	211026800	/nfs/dbraw/zinc/02/68/00/211026800.db2.gz	LXIQMFKOABADKQ-LNZVQWBFSA-N	-1	0	357.362	1.411	1	0		FDAFRM
[NH3+][C@@H](Cc1cc(Br)ccc1CC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000001535750	210360616	/nfs/dbraw/zinc/36/06/16/210360616.db2.gz	VAJLDMIOULHVNJ-JTQLQIEISA-N	-1	0	352.121	1.124	1	0		FDAFRM
COC(=O)c1ccc(CN2C(=O)CC[C@H]2Cn2cncc2C(=O)[O-])cc1	ZINC000071318277	221342549	/nfs/dbraw/zinc/34/25/49/221342549.db2.gz	MZSYJQAWRWWENB-AWEZNQCLSA-N	-1	0	357.366	1.559	1	0		FDAFRM
Nc1cc2c(O)c(C(=O)[O-])cnc2cc1N1CCN(c2ccccn2)CC1	ZINC000040957856	136120732	/nfs/dbraw/zinc/12/07/32/136120732.db2.gz	QWVYHMQIWWYYLC-UHFFFAOYSA-N	-1	0	365.393	1.530	1	0		FDAFRM
C[C@H](Oc1ccccc1)C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)[O-]	ZINC000104881768	222362582	/nfs/dbraw/zinc/36/25/82/222362582.db2.gz	NONJJLVGHLVQQM-OXUWNYNTSA-N	-1	0	364.423	1.086	1	0		FDAFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(N)=O)c1Br	ZINC000013815617	211060969	/nfs/dbraw/zinc/06/09/69/211060969.db2.gz	FSUWQETZHKACGA-UHFFFAOYSA-N	-1	0	366.218	1.707	1	0		FDAFRM
CNC(=O)[C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C	ZINC000005494041	210624326	/nfs/dbraw/zinc/62/43/26/210624326.db2.gz	SQRHYYPEUFLSML-LBPRGKRZSA-N	-1	0	373.431	1.083	1	0		FDAFRM
NC(=O)N[C@H]1[C@@H](C(=O)[O-])N(Cc2ccccc2)C(=O)N1Cc1ccccc1	ZINC000001625728	210362280	/nfs/dbraw/zinc/36/22/80/210362280.db2.gz	KBAMQSBJKLGFGF-JKSUJKDBSA-N	-1	0	368.393	1.572	1	0		FDAFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(Cl)c(N3CCN(C)CC3)nc21	ZINC000026817396	136153346	/nfs/dbraw/zinc/15/33/46/136153346.db2.gz	REDPVMBOVNDNSA-UHFFFAOYSA-N	-1	0	350.806	1.520	1	0		FDAFRM
CCOC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)Nc1ccccc1)c(C)[n+]2[O-]	ZINC000103136749	222322472	/nfs/dbraw/zinc/32/24/72/222322472.db2.gz	CFTKIMAYSCGFKA-UHFFFAOYSA-N	-1	0	367.361	1.844	1	0		FDAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccccc2)CCN1C(=O)c1ccccc1	ZINC000061928928	212028019	/nfs/dbraw/zinc/02/80/19/212028019.db2.gz	OEKKJKQDISYGLY-GOSISDBHSA-N	-1	0	358.419	1.796	3	0		FDAFRM
CC1=C(C(=O)[O-])N[C@@H]([C@H]2NC(=O)[C@H](c3ccccc3)NC2=S)SC1	ZINC000029464113	211512687	/nfs/dbraw/zinc/51/26/87/211512687.db2.gz	KVPWGURNSWSSHV-SLEUVZQESA-N	-1	0	363.464	1.576	1	0		FDAFRM
C[C@H](c1ccccc1)S(=O)(=O)c1ccc(-n2ncc(=O)[n-]c2=O)cc1	ZINC000028764143	211497060	/nfs/dbraw/zinc/49/70/60/211497060.db2.gz	NPOGKNICFNMKBO-GFCCVEGCSA-N	-1	0	357.391	1.456	1	0		FDAFRM
CCCc1c(O)c(C(C)=O)ccc1OCCCS(=O)(=O)CC(=O)[O-]	ZINC000027894769	211475671	/nfs/dbraw/zinc/47/56/71/211475671.db2.gz	CQFVOKJBOQTBHV-UHFFFAOYSA-N	-1	0	358.412	1.816	1	0		FDAFRM
CC(C)(C)OC(=O)N1Cc2cc(NS(=O)(=O)[O-])ccc2C[C@H]1CO	ZINC000014952690	211107139	/nfs/dbraw/zinc/10/71/39/211107139.db2.gz	VDBTUJYHEVKMCU-ZDUSSCGKSA-N	-1	0	358.416	1.555	1	0		FDAFRM
[NH3+][C@H](Cc1cc(Br)ccc1CC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000013901602	211062946	/nfs/dbraw/zinc/06/29/46/211062946.db2.gz	VAJLDMIOULHVNJ-SNVBAGLBSA-N	-1	0	352.121	1.124	1	0		FDAFRM
O=C1C=C([O-])N(CCc2ccccc2)S(=O)(=O)N1CCc1ccccc1	ZINC000001633379	210364129	/nfs/dbraw/zinc/36/41/29/210364129.db2.gz	PVYWPEOGKAMSAS-UHFFFAOYSA-N	-1	0	372.446	1.778	1	0		FDAFRM
COC(=O)[C@@H](Cc1ccccc1)n1c(=O)cc([O-])n(C2CCCC2)c1=O	ZINC000101678029	222280801	/nfs/dbraw/zinc/28/08/01/222280801.db2.gz	FUQYXCZINJLBFV-OAHLLOKOSA-N	-1	0	358.394	1.894	1	0		FDAFRM
O=C([O-])c1nnsc1NC(=O)N1C[C@H]2Cc3cccc(=O)n3[C@H](C2)C1	ZINC000033414051	519586925	/nfs/dbraw/zinc/58/69/25/519586925.db2.gz	NALKAKQYXFHVCM-WCBMZHEXSA-N	-1	0	361.383	1.049	2	0		FDAFRM
CC(=O)N[C@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000028016424	581096063	/nfs/dbraw/zinc/09/60/63/581096063.db2.gz	GUNQROGTUYRSGK-CVEARBPZSA-N	-1	0	360.410	1.159	1	0		FDAFRM
O=Cc1ccn(-c2cc3c(cc2Cl)[nH]c(=O)c2nc(C(=O)[O-])nn23)c1	ZINC000013864085	211063962	/nfs/dbraw/zinc/06/39/62/211063962.db2.gz	DRSBUYJJPSUTFO-UHFFFAOYSA-N	-1	0	357.713	1.526	1	0		FDAFRM
C[C@@H]1CCC[C@@H]([NH2+][C@@H](CCc2ccccc2)C(=O)[O-])C(=O)N1CC(=O)[O-]	ZINC000013590058	211042464	/nfs/dbraw/zinc/04/24/64/211042464.db2.gz	CTSKSCPCVAXLDX-BMFZPTHFSA-N	-1	0	362.426	1.516	1	0		FDAFRM
NS(=O)(=O)c1ccc(NC=C2C(=O)Nc3ccc(C(=O)[O-])cc32)cc1	ZINC000013470455	211033821	/nfs/dbraw/zinc/03/38/21/211033821.db2.gz	HGAFXPHIIHJZEB-JYRVWZFOSA-N	-1	0	359.363	1.437	1	0		FDAFRM
O=C([O-])CN1C(=O)C(=O)N(Cc2nc3c(cccc3Cl)s2)C1=O	ZINC000001891342	210373079	/nfs/dbraw/zinc/37/30/79/210373079.db2.gz	ZTHVOUBQLKCDHN-UHFFFAOYSA-N	-1	0	353.743	1.325	1	0		FDAFRM
O=C([O-])[C@@H]1Cn2cc(nn2)C/C=C/COc2ccc(Cl)c(c2)C(=O)N1	ZINC000103260921	222329577	/nfs/dbraw/zinc/32/95/77/222329577.db2.gz	PIRIIWBJGLBSQS-YUKKFKLSSA-N	-1	0	362.773	1.306	1	0		FDAFRM
C[C@H]1CCC[C@H]([NH2+][C@@H](CCc2ccccc2)C(=O)[O-])C(=O)N1CC(=O)[O-]	ZINC000026939788	581093763	/nfs/dbraw/zinc/09/37/63/581093763.db2.gz	CTSKSCPCVAXLDX-BPUTZDHNSA-N	-1	0	362.426	1.516	1	0		FDAFRM
O=C([O-])c1ccccc1OC(=O)CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]	ZINC000029133317	211505683	/nfs/dbraw/zinc/50/56/83/211505683.db2.gz	HMTXKMLDWQXOBR-SECBINFHSA-N	-1	0	358.259	1.246	1	0		FDAFRM
CC(C)c1ccc(S(=O)(=O)c2cnc(SCC(N)=O)[n-]c2=O)cc1	ZINC000020132064	211268198	/nfs/dbraw/zinc/26/81/98/211268198.db2.gz	ZCBKRURGZDUSPC-UHFFFAOYSA-N	-1	0	367.452	1.304	1	0		FDAFRM
NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)[O-])n2)c(Cl)c1	ZINC000013799115	211060444	/nfs/dbraw/zinc/06/04/44/211060444.db2.gz	RHIQZEGCJJGTHC-UHFFFAOYSA-N	-1	0	355.759	1.333	1	0		FDAFRM
COc1ccc(C2(C(=O)[O-])CCCCC2)cc1[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	ZINC000002005433	210377150	/nfs/dbraw/zinc/37/71/50/210377150.db2.gz	VWFBOBPUOVYOOB-PQEBFOHHSA-N	-1	0	366.410	1.136	1	0		FDAFRM
COc1cc(OC)nc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)n1	ZINC000005138211	560200793	/nfs/dbraw/zinc/20/07/93/560200793.db2.gz	DQWIIKBKAIPUPY-UHFFFAOYSA-N	-1	0	352.372	1.253	1	0	in-vitro	FDAFRM
CC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000028016418	581096004	/nfs/dbraw/zinc/09/60/04/581096004.db2.gz	GUNQROGTUYRSGK-HOTGVXAUSA-N	-1	0	360.410	1.159	1	0		FDAFRM
Cc1noc(C)c1S(=O)(=O)N(CC(=O)[O-])c1ccc2c(c1)OCO2	ZINC000002928375	219476140	/nfs/dbraw/zinc/47/61/40/219476140.db2.gz	OUSDSGKYXLEGPC-UHFFFAOYSA-N	-1	0	354.340	1.300	3	0		FDAFRM
C[C@@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)[O-]	ZINC000011616102	219924244	/nfs/dbraw/zinc/92/42/44/219924244.db2.gz	NONJJLVGHLVQQM-CGEWXTDFSA-N	-1	0	364.423	1.086	1	0		FDAFRM
O=C([O-])Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc21	ZINC000036294551	220810776	/nfs/dbraw/zinc/81/07/76/220810776.db2.gz	MMCVENIYCFWXTF-UHFFFAOYSA-N	-1	0	353.256	1.584	1	0		FDAFRM
CCCC(=O)NC[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)[O-]	ZINC000043062771	220944918	/nfs/dbraw/zinc/94/49/18/220944918.db2.gz	OAPCBTURSVYQQK-CYBMUJFWSA-N	-1	0	356.444	1.260	1	0		FDAFRM
Fc1ccc2c(c1)nc(N1CCN(Cc3nnn[n-]3)CC1)c1cccn12	ZINC000040394685	136119819	/nfs/dbraw/zinc/11/98/19/136119819.db2.gz	LQUXBKWFRHQNFV-UHFFFAOYSA-N	-1	0	352.377	1.462	1	0		FDAFRM
CC(=O)NC1=NN(C(C)=O)[C@@H](c2cc3cc(C)ccc3n3nnnc23)S1	ZINC000096931750	222142352	/nfs/dbraw/zinc/14/23/52/222142352.db2.gz	POGCFFGYHIYEGD-OAHLLOKOSA-N	-1	0	369.410	1.587	1	0		FDAFRM
CCOC(=O)Cc1csc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])n1	ZINC000004195695	518289777	/nfs/dbraw/zinc/28/97/77/518289777.db2.gz	HOYZZNPPDNTLNZ-DTVLGXAZSA-N	-1	0	350.396	1.710	1	0		FDAFRM
Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H]1N2C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@@]21O3	ZINC000169300678	525625183	/nfs/dbraw/zinc/62/51/83/525625183.db2.gz	MPMGYYYSXBITBB-FBXLPFLUSA-N	-1	0	353.374	1.826	1	0		FDAFRM
COc1cc([C@H](O)[C@H](CO)Oc2ccc(C(=O)[O-])cc2OC)ccc1O	ZINC000014455072	560221706	/nfs/dbraw/zinc/22/17/06/560221706.db2.gz	UDFDXTXZIMXARD-IRXDYDNUSA-N	-1	0	364.350	1.581	1	0	in-vitro	FDAFRM
COc1ccc(S(=O)(=O)NCC(=O)[O-])cc1C(=O)NC1CCCCC1	ZINC000000645267	219309380	/nfs/dbraw/zinc/30/93/80/219309380.db2.gz	DLVDLJMYAUTRJT-UHFFFAOYSA-N	-1	0	370.427	1.121	3	0		FDAFRM
O=C([O-])[C@H]1[C@@H](C(=O)[O-])[NH2+]CCN1C(=O)c1ccc(-c2ccc(F)cc2)cc1	ZINC000013642332	220080454	/nfs/dbraw/zinc/08/04/54/220080454.db2.gz	FEKWQQSAYWVIBW-JKSUJKDBSA-N	-1	0	372.352	1.445	1	0		FDAFRM
NC(=[NH2+])c1ccc(NC(=O)c2cccc(N[C@@H](CC(=O)[O-])C(=O)[O-])c2)cc1	ZINC000013782917	220095129	/nfs/dbraw/zinc/09/51/29/220095129.db2.gz	YHXDTJXBUYNKRJ-AWEZNQCLSA-N	-1	0	370.365	1.563	1	0		FDAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3ncc4ccccc4n3)[C@H](C)[C@H]12	ZINC000029219319	220596610	/nfs/dbraw/zinc/59/66/10/220596610.db2.gz	ZDHYRIPLPDILOO-NRMKKVEVSA-N	-1	0	371.418	1.876	1	0		FDAFRM
CC1=C(C(=O)[O-])N[C@@H]([C@H]2NC(=O)[C@@H](c3ccccc3)NC2=S)SC1	ZINC000029464106	220605703	/nfs/dbraw/zinc/60/57/03/220605703.db2.gz	KVPWGURNSWSSHV-TYNCELHUSA-N	-1	0	363.464	1.576	1	0		FDAFRM
Cc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@@H]1N2C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@@]21O3	ZINC000169300671	525624626	/nfs/dbraw/zinc/62/46/26/525624626.db2.gz	MPMGYYYSXBITBB-XWGNCKKKSA-N	-1	0	353.374	1.826	1	0		FDAFRM
COc1cc2c(c(O)c1C)C(=O)[C@@]1(O)c3cccc(O)c3O[C@@H](OC)[C@@H]1O2	ZINC000006520503	560205963	/nfs/dbraw/zinc/20/59/63/560205963.db2.gz	UPWSFMIXMFRGQP-OTWHNJEPSA-N	-1	0	374.345	1.611	1	0	biogenic,in-vitro	FDAFRM
CC1(O)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	ZINC000000010698	219304416	/nfs/dbraw/zinc/30/44/16/219304416.db2.gz	JMQDTCPSWUTNDG-UHFFFAOYSA-N	-1	0	350.321	1.884	1	0		FDAFRM
O=C([O-])[C@H]1[C@@H](C(=O)[O-])[NH2+]CCN1C(=O)c1ccc2c(c1)Cc1ccccc1-2	ZINC000013642350	220080263	/nfs/dbraw/zinc/08/02/63/220080263.db2.gz	NLHFBKTUWJUOKV-DLBZAZTESA-N	-1	0	366.373	1.210	1	0		FDAFRM
CCCC[C@H](C[P@@](=O)([O-])O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C	ZINC000013819912	220097288	/nfs/dbraw/zinc/09/72/88/220097288.db2.gz	ADEGJZZOXGFIHC-VXGBXAGGSA-N	-1	0	350.396	1.590	1	0		FDAFRM
CC1(C)S[C@@H]2[C@H](NC(=O)N/C=C/C3CCCCC3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000028249760	220570091	/nfs/dbraw/zinc/57/00/91/220570091.db2.gz	WAWHBVWOPNXAMK-SRQZBIJSSA-N	-1	0	367.471	1.895	1	0		FDAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccccc2)CCN1C(=O)c1ccccc1	ZINC000061928929	221136583	/nfs/dbraw/zinc/13/65/83/221136583.db2.gz	OEKKJKQDISYGLY-SFHVURJKSA-N	-1	0	358.419	1.796	3	0		FDAFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN[C@H](CF)C3)cc21	ZINC000009132651	132844756	/nfs/dbraw/zinc/84/47/56/132844756.db2.gz	VASXYAROFSULML-SNVBAGLBSA-N	-1	0	351.353	1.606	1	0		FDAFRM
O=C(NC[C@H]1CCCO1)c1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[n-]1	ZINC000004620799	263334810	/nfs/dbraw/zinc/33/48/10/263334810.db2.gz	KSLJAPWBRXIHCE-GFCCVEGCSA-N	-1	0	372.360	1.023	1	0		FDAFRM
O=C([O-])CC[C@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23	ZINC000013739765	220092285	/nfs/dbraw/zinc/09/22/85/220092285.db2.gz	CWGFCMJYGSFGLV-SECBINFHSA-N	-1	0	353.172	1.804	1	0		FDAFRM
CCOC(=O)c1c[n-]c(=NN2C(=O)C=C(C)C2=O)nc1-c1ccccc1	ZINC000013818141	220096619	/nfs/dbraw/zinc/09/66/19/220096619.db2.gz	QWMBXGSDFOVKJU-UHFFFAOYSA-N	-1	0	352.350	1.962	1	0		FDAFRM
CCOC(=O)c1nnc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)s1	ZINC000066074758	221239564	/nfs/dbraw/zinc/23/95/64/221239564.db2.gz	RWIHRBNGTCFILG-UHFFFAOYSA-N	-1	0	370.412	1.474	1	0		FDAFRM
O=C(NCCO)c1c(=O)[nH]c2cc(Cc3ccc(F)cc3)cnc2c1[O-]	ZINC000095597544	221968007	/nfs/dbraw/zinc/96/80/07/221968007.db2.gz	VNZXVEIWQGWCSN-UHFFFAOYSA-N	-1	0	357.341	1.081	1	0		FDAFRM
CC(=O)NC1=NN(C(C)=O)[C@@H](c2cc3ccccc3n3nnnc23)S1	ZINC000096931748	222142094	/nfs/dbraw/zinc/14/20/94/222142094.db2.gz	BLKUHLUJMZFZMO-CQSZACIVSA-N	-1	0	355.383	1.279	1	0		FDAFRM
O=C([O-])[C@H]1[C@@H](C(=O)[O-])[NH2+]CCN1C(=O)/C=C/c1ccc2ccccc2c1	ZINC000013642360	220080885	/nfs/dbraw/zinc/08/08/85/220080885.db2.gz	UYAJXUWXGJUCAT-AAAWEMBMSA-N	-1	0	354.362	1.191	1	0		FDAFRM
COc1cccc([C@H]2c3cc4c(cc3O[C@](O)(CO)[C@H]2C(=O)[O-])OCO4)c1	ZINC000017176758	220210481	/nfs/dbraw/zinc/21/04/81/220210481.db2.gz	GUWFPWALNXSHLI-YQVWRLOYSA-N	-1	0	374.345	1.330	1	0		FDAFRM
CC1(C)C[C@H]1C(=O)N/C(=C\CCCCCSC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000026025699	220502183	/nfs/dbraw/zinc/50/21/83/220502183.db2.gz	GAQSLBQKUQZNCJ-MLWHTIFUSA-N	-1	0	372.487	1.823	1	0		FDAFRM
CCC[C@H](N[C@H]1CCc2ccccc2N(CC(=O)[O-])C1=O)C(=O)OCC	ZINC000029346284	220601838	/nfs/dbraw/zinc/60/18/38/220601838.db2.gz	OGYIBHXBSVMHGN-GJZGRUSLSA-N	-1	0	362.426	1.740	1	0		FDAFRM
Cc1ccn2nc(S(=O)(=O)[N-]c3c(F)ccc4cccnc43)nc2n1	ZINC000103286355	222331498	/nfs/dbraw/zinc/33/14/98/222331498.db2.gz	CWHXOBLQMBKMHY-UHFFFAOYSA-N	-1	0	358.358	1.921	1	0		FDAFRM
CCCN(C)C(=S)SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C	ZINC000029389957	220601414	/nfs/dbraw/zinc/60/14/14/220601414.db2.gz	SDWYMXNPKVGIPH-ZYUZMQFOSA-N	-1	0	358.485	1.500	1	0		FDAFRM
Cc1noc(C)c1C(=O)N1CCC[C@](C)(C(=O)[N-]S(=O)(=O)C2CC2)C1	ZINC000061896704	221135342	/nfs/dbraw/zinc/13/53/42/221135342.db2.gz	WKKVWJAKYGPBSO-INIZCTEOSA-N	-1	0	369.443	1.142	3	0		FDAFRM
O=C([O-])[C@@H]1Cc2cn(nn2)CCCCOc2ccc(Cl)c(c2)C(=O)N1	ZINC000103260931	222329594	/nfs/dbraw/zinc/32/95/94/222329594.db2.gz	DVUDJTXPOUYIBT-AWEZNQCLSA-N	-1	0	364.789	1.530	1	0		FDAFRM
Cn1c(=O)c(C(=O)NCCO)c([O-])c2ncc(Cc3ccc(F)cc3)cc21	ZINC000102403694	222295448	/nfs/dbraw/zinc/29/54/48/222295448.db2.gz	QWLNINWUBHHOLU-UHFFFAOYSA-N	-1	0	371.368	1.091	1	0	investigational	FDAFRM
CC(C)[C@H](NC(=O)OCC1CCCC1)C(=O)N[C@H](CC(=O)[O-])C(=O)CF	ZINC000028383038	581092731	/nfs/dbraw/zinc/09/27/31/581092731.db2.gz	NQZAWRXXFGLXBJ-DOMZBBRYSA-N	-1	0	374.409	1.426	1	0		FDAFRM
CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)nc(OC)n2)cc1	ZINC000000734160	219318582	/nfs/dbraw/zinc/31/85/82/219318582.db2.gz	DOFSOTNUYPHRPZ-UHFFFAOYSA-N	-1	0	366.399	1.643	1	0		FDAFRM
COc1ccc(C2(C(=O)[O-])CCCCC2)cc1[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026991957	220526293	/nfs/dbraw/zinc/52/62/93/220526293.db2.gz	VWFBOBPUOVYOOB-SIXLDLHFSA-N	-1	0	366.410	1.136	1	0		FDAFRM
CC1(C)S[C@H]2[C@H](NC(=O)N/C=C/C3CCCCC3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000028249766	220570779	/nfs/dbraw/zinc/57/07/79/220570779.db2.gz	WAWHBVWOPNXAMK-ALRGLQGHSA-N	-1	0	367.471	1.895	1	0		FDAFRM
Cn1c2ccccc2n2c1nc(C(=O)NCc1ccc(F)cc1)c([O-])c2=O	ZINC000064549500	221147409	/nfs/dbraw/zinc/14/74/09/221147409.db2.gz	HQMNUAYMHIKWLE-UHFFFAOYSA-N	-1	0	366.352	1.961	1	0		FDAFRM
O=C([O-])c1cn(C[C@@H](O)Cn2cncn2)c2cc(Cl)c(F)cc2c1=O	ZINC000096909056	222137966	/nfs/dbraw/zinc/13/79/66/222137966.db2.gz	ZKHAVSQCQRMPLI-MRVPVSSYSA-N	-1	0	366.736	1.145	1	0		FDAFRM
CC(=O)NC1=NN(C(C)=O)[C@H](c2cc3ccccc3n3nnnc23)S1	ZINC000096931746	222142739	/nfs/dbraw/zinc/14/27/39/222142739.db2.gz	BLKUHLUJMZFZMO-AWEZNQCLSA-N	-1	0	355.383	1.279	1	0		FDAFRM
C[C@@H]1OCc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000008672946	560210777	/nfs/dbraw/zinc/21/07/77/560210777.db2.gz	VPHHLUBYHQLWKI-JTQLQIEISA-N	-1	0	361.373	1.639	1	0	in-vitro	FDAFRM
O=C([O-])C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12	ZINC000003782822	204110141	/nfs/dbraw/zinc/11/01/41/204110141.db2.gz	JOPWATABERKASH-BXKDBHETSA-N	-1	0	358.828	1.226	1	0		FDAFRM
O=C([O-])c1ccccc1OC(=O)CCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]	ZINC000029133309	204895354	/nfs/dbraw/zinc/89/53/54/204895354.db2.gz	BZXGOHVKNHVGDC-JTQLQIEISA-N	-1	0	372.286	1.636	1	0		FDAFRM
C[C@H](NC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)[O-]	ZINC000040810715	205081800	/nfs/dbraw/zinc/08/18/00/205081800.db2.gz	GNKSOGDQIDSREL-IWERZKIRSA-N	-1	0	351.447	1.624	1	0		FDAFRM
CCC[C@H]([NH2+][C@@H](C)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000027520059	581093454	/nfs/dbraw/zinc/09/34/54/581093454.db2.gz	MOMCZBWSLMIJTB-QXEWZRGKSA-N	-1	0	359.448	1.564	1	0		FDAFRM
O=C([O-])Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O	ZINC000001485771	204009668	/nfs/dbraw/zinc/00/96/68/204009668.db2.gz	RQWICELTTDJODO-UHFFFAOYSA-N	-1	0	351.771	1.406	1	0	in-vivo	FDAFRM
NC(=O)N[C@H]1[C@H](C(=O)[O-])N(Cc2ccccc2)C(=O)N1Cc1ccccc1	ZINC000001625726	204014791	/nfs/dbraw/zinc/01/47/91/204014791.db2.gz	KBAMQSBJKLGFGF-HZPDHXFCSA-N	-1	0	368.393	1.572	1	0		FDAFRM
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3ccc4ccccc43)[C@H]2SC1	ZINC000147293029	206141128	/nfs/dbraw/zinc/14/11/28/206141128.db2.gz	YIUNUZNTEHNFGG-RHSMWYFYSA-N	-1	0	371.418	1.400	1	0		FDAFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN[C@@H](CF)C3)cc21	ZINC000003798982	132385741	/nfs/dbraw/zinc/38/57/41/132385741.db2.gz	VASXYAROFSULML-JTQLQIEISA-N	-1	0	351.353	1.606	1	0		FDAFRM
O=C([O-])[C@H]1Cc2ccccc2CN1C(=O)CSc1nnc2ccccn21	ZINC000003309083	956869203	/nfs/dbraw/zinc/86/92/03/956869203.db2.gz	RWUXDTDLHOEVKF-CQSZACIVSA-N	-1	0	368.418	1.860	3	0		FDAFRM
O=C([O-])c1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1	ZINC000013763584	204551501	/nfs/dbraw/zinc/55/15/01/204551501.db2.gz	AEVPIESDIOSSSM-UHFFFAOYSA-N	-1	0	360.347	1.542	1	0		FDAFRM
O=C([O-])Cn1ccc(=O)n(Cc2nc3c(cccc3Cl)s2)c1=O	ZINC000013761142	204552380	/nfs/dbraw/zinc/55/23/80/204552380.db2.gz	AJPDCVIUHLYGIP-UHFFFAOYSA-N	-1	0	351.771	1.406	1	0		FDAFRM
COC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](C(=O)[O-])c1ccc(F)c(OC)c1	ZINC000045390143	205121186	/nfs/dbraw/zinc/12/11/86/205121186.db2.gz	CERMXVODRACLTJ-GXTWGEPZSA-N	-1	0	370.377	1.847	1	0		FDAFRM
CCn1cc(C(=O)[O-])c(=O)c2c(F)c(F)c(N3CCOCC3)c(F)c21	ZINC000028760172	132919146	/nfs/dbraw/zinc/91/91/46/132919146.db2.gz	NFCOQWNOYFPOAQ-UHFFFAOYSA-N	-1	0	356.300	1.974	1	0		FDAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2SC1	ZINC000003826255	204111745	/nfs/dbraw/zinc/11/17/45/204111745.db2.gz	KKHROROKABOCRS-XTXQVDMPSA-N	-1	0	369.395	1.071	1	0		FDAFRM
Cn1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C\c1ccc(F)cc1	ZINC000025985932	204843975	/nfs/dbraw/zinc/84/39/75/204843975.db2.gz	MFAXZXMXAKHTBS-XROSHPFRSA-N	-1	0	362.361	1.033	1	0		FDAFRM
O=C([O-])CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CC1(Cl)Cl	ZINC000027632756	204864842	/nfs/dbraw/zinc/86/48/42/204864842.db2.gz	BCFVSXSFRRCPJY-NWDGAFQWSA-N	-1	0	373.236	1.641	1	0		FDAFRM
CC1(C)S[C@@H]2[C@H](n3cc([C@H](O)c4ccccc4)nn3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000028869321	204890600	/nfs/dbraw/zinc/89/06/00/204890600.db2.gz	AYEBOKCUKKGYDT-GUIRCDHDSA-N	-1	0	374.422	1.048	1	0		FDAFRM
O=C([O-])CCC[C@@H]1SC[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N21	ZINC000169347101	206253652	/nfs/dbraw/zinc/25/36/52/206253652.db2.gz	VCJJOGKJKCRBTD-OSMZGAPFSA-N	-1	0	354.453	1.314	1	0		FDAFRM
C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](SCC(=O)[O-])CC(=O)O1	ZINC000169344058	206253864	/nfs/dbraw/zinc/25/38/64/206253864.db2.gz	RVCAYFHARUYNTM-GFJIYMMZSA-N	-1	0	372.483	1.983	1	0		FDAFRM
C[C@@H]1CCC[C@H]([NH2+][C@H](CCc2ccccc2)C(=O)[O-])C(=O)N1CC(=O)[O-]	ZINC000013590060	581093807	/nfs/dbraw/zinc/09/38/07/581093807.db2.gz	CTSKSCPCVAXLDX-VNQPRFMTSA-N	-1	0	362.426	1.516	1	0		FDAFRM
O=C([O-])C1=C(CO)Oc2cc3c(cc2[C@@H]1c1ccc2c(c1)OCO2)OCO3	ZINC000005809266	204225311	/nfs/dbraw/zinc/22/53/11/204225311.db2.gz	BZMZZPZOWSKUGR-KRWDZBQOSA-N	-1	0	370.313	1.999	1	0		FDAFRM
C=Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[C@@H](NC(C)=O)C3)nc21	ZINC000029320100	204898561	/nfs/dbraw/zinc/89/85/61/204898561.db2.gz	GSIXDDZWLQLLKX-SNVBAGLBSA-N	-1	0	360.345	1.049	1	0		FDAFRM
O=C([O-])C1=C(Cl)CS[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N12	ZINC000029401148	204899639	/nfs/dbraw/zinc/89/96/39/204899639.db2.gz	FTSGHIBZZRDGGN-FZMZJTMJSA-N	-1	0	352.799	1.164	1	0		FDAFRM
CC(=O)N[C@H]1CCN(c2cc3c(cc2N)c(=O)c(C(=O)[O-])cn3C2CC2)C1	ZINC000049807297	221028264	/nfs/dbraw/zinc/02/82/64/221028264.db2.gz	RUMUCYZWGXFRSK-NSHDSACASA-N	-1	0	370.409	1.332	1	0		FDAFRM
O=C([O-])CN1C(=O)C(=O)N(Cc2nc3cc(Cl)ccc3s2)C1=O	ZINC000001891346	204022442	/nfs/dbraw/zinc/02/24/42/204022442.db2.gz	GHYVVUAWEAOHGR-UHFFFAOYSA-N	-1	0	353.743	1.325	1	0		FDAFRM
CC1(C)[C@@H]2C[C@H]1C(CO[P@@](=O)([O-])OC[C@@H](COC=O)OC=O)=CC2	ZINC000040861313	205082590	/nfs/dbraw/zinc/08/25/90/205082590.db2.gz	NUYACIDQFCRRCS-MJBXVCDLSA-N	-1	0	362.315	1.827	1	0		FDAFRM
CC1=C(C(=O)[O-])N2C(=S)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	ZINC000040676328	205075606	/nfs/dbraw/zinc/07/56/06/205075606.db2.gz	KUUKFAZMPTVUDS-UEKVPHQBSA-N	-1	0	363.464	1.246	1	0		FDAFRM
C[C@@H](Oc1ccccc1)C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)[O-]	ZINC000104881771	222362685	/nfs/dbraw/zinc/36/26/85/222362685.db2.gz	NONJJLVGHLVQQM-ZFVXVEAMSA-N	-1	0	364.423	1.086	1	0		FDAFRM
CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OCC42CC2)CC1	ZINC000003777981	536418080	/nfs/dbraw/zinc/41/80/80/536418080.db2.gz	IZDSFCWBXIEPJR-UHFFFAOYSA-N	-1	0	373.384	1.472	1	0		FDAFRM
CCOc1ccc(-n2ccn3c(C[C@H](C)CC(=O)[O-])nnc3c2=O)cc1	ZINC000008592371	204335533	/nfs/dbraw/zinc/33/55/33/204335533.db2.gz	VKFCSQFLGHFTOF-LBPRGKRZSA-N	-1	0	356.382	1.932	1	0		FDAFRM
NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2cccc(C(=O)[O-])c2)cc1	ZINC000013803979	204553237	/nfs/dbraw/zinc/55/32/37/204553237.db2.gz	HJLISPYOSNNQTL-UHFFFAOYSA-N	-1	0	360.347	1.443	1	0		FDAFRM
CC(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc(-c2ccccc2C(N)=O)cc1	ZINC000026485278	204851602	/nfs/dbraw/zinc/85/16/02/204851602.db2.gz	JALQKFLRYUPNNJ-INIZCTEOSA-N	-1	0	369.377	1.370	1	0		FDAFRM
C[C@@]1(C(=O)[O-])CC[C@H](O)[C@@]2(C)[C@H]3CC[C@@]4(C)C[C@@]3(COC4=O)[C@@H](O)C[C@@H]12	ZINC000040393058	205068535	/nfs/dbraw/zinc/06/85/35/205068535.db2.gz	LXXJPTXNBVBUTL-RFBGYIRRSA-N	-1	0	366.454	1.969	1	0		FDAFRM
COc1ccc([C@@H](OC(C)=O)C(=O)[O-])cc1I	ZINC000040828667	205081563	/nfs/dbraw/zinc/08/15/63/205081563.db2.gz	WXJHRZTVTIQPRL-SNVBAGLBSA-N	-1	0	350.108	1.989	1	0		FDAFRM
C[C@H]1CC[C@@](O)(C[C@@H](O)CO)C(C)(C)[C@@]12Cc1cc(C(=O)[O-])ccc1O2	ZINC000049033677	205167469	/nfs/dbraw/zinc/16/74/69/205167469.db2.gz	OOIWIYLIWNGQTJ-PYDATULPSA-N	-1	0	364.438	1.989	1	0		FDAFRM
O=C(NCc1ccc(F)cc1)c1[nH]c2c3ccccc3nn2c(=O)c1[O-]	ZINC000064539932	205300541	/nfs/dbraw/zinc/30/05/41/205300541.db2.gz	UYGJVGGKZNROJB-UHFFFAOYSA-N	-1	0	352.325	1.951	1	0		FDAFRM
Cn1c2ccccc2c2ccnc(Cc3c([O-])n(C)c(=O)n(C)c3=O)c21	ZINC000103021483	222319807	/nfs/dbraw/zinc/31/98/07/222319807.db2.gz	ZJGQLXPNSVQUQB-UHFFFAOYSA-N	-1	0	350.378	1.936	1	0		FDAFRM
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC(=O)[O-])cc2)cc1	ZINC000001618808	204014807	/nfs/dbraw/zinc/01/48/07/204014807.db2.gz	PMAQPUYCCGEXKQ-UHFFFAOYSA-N	-1	0	364.379	1.310	1	0		FDAFRM
C=Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[C@@H](N(C)C(C)=O)C3)nc21	ZINC000029325335	204898221	/nfs/dbraw/zinc/89/82/21/204898221.db2.gz	QNDJVDFFSJVFSX-LLVKDONJSA-N	-1	0	374.372	1.391	1	0		FDAFRM
Cc1c(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)[O-])c(=O)n(-c2ccccc2)n1C	ZINC000005535873	206195945	/nfs/dbraw/zinc/19/59/45/206195945.db2.gz	AQNVIXFHOBUMTK-XNISGKROSA-N	-1	0	367.405	1.946	1	0		FDAFRM
C[C@@H]1CN(c2cc3c(cc2N)c(=O)c(C(=O)[O-])cn3C2CC2)CC[C@@H]1O	ZINC000100917548	132233374	/nfs/dbraw/zinc/23/33/74/132233374.db2.gz	FCOWJRSGLIANNU-QGHHPUGFSA-N	-1	0	357.410	1.824	1	0		FDAFRM
CCN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000032051966	132377917	/nfs/dbraw/zinc/37/79/17/132377917.db2.gz	KPOBPISFAIHUAZ-UHFFFAOYSA-N	-1	0	360.389	1.711	3	0	in-vitro	FDAFRM
Cn1cc(C(=O)[O-])c(=O)c2ccc(N3CCN(c4ccccn4)CC3)nc21	ZINC000045246074	132951376	/nfs/dbraw/zinc/95/13/76/132951376.db2.gz	JVCAQOZKOBOFEB-UHFFFAOYSA-N	-1	0	365.393	1.353	1	0		FDAFRM
CC(=O)C[C@@H]1CC[C@@H](O)[C@H](O[C@@H]2OC=C(C(=O)[O-])[C@H]3CC[C@H](C)[C@H]32)O1	ZINC000085648557	291035337	/nfs/dbraw/zinc/03/53/37/291035337.db2.gz	REHNBGVDUPDSRD-TVIUTIMLSA-N	-1	0	354.399	1.835	1	0	biogenic,in-vitro	FDAFRM
Cc1cccc(C)c1C=c1[nH]c(=O)c(=Cc2nc[nH]c2C(C)(C)C)[n-]c1=O	ZINC000102973209	209244746	/nfs/dbraw/zinc/24/47/46/209244746.db2.gz	IOHSHJAJHJXFJI-CQRYCMKKSA-N	-1	0	364.449	1.358	1	0		FDAFRM
CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)[N-]C2=O)c1ccccc1	ZINC000013683220	220086278	/nfs/dbraw/zinc/08/62/78/220086278.db2.gz	NKBDSMREMMRFSI-INIZCTEOSA-N	-1	0	366.329	1.382	1	0	in-vivo	FDAFRM
CN1C(C(=O)Nc2ccc(O)cc2)=C([O-])c2sccc2S1(=O)=O	ZINC000034143619	208101806	/nfs/dbraw/zinc/10/18/06/208101806.db2.gz	UEUCMHBLHTUJQP-UHFFFAOYSA-N	-1	0	352.393	1.953	1	0		FDAFRM
CC(C)(C)c1[nH]cnc1C=c1[n-]c(=O)c(=Cc2cccc(Cl)c2)[nH]c1=O	ZINC000034987533	208116315	/nfs/dbraw/zinc/11/63/15/208116315.db2.gz	NMUUUYYPGPQLAZ-SFGFDRCGSA-N	-1	0	370.840	1.395	1	0		FDAFRM
C[C@H]1COc2c(N3CC(N(C)C)C3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000038798461	208206749	/nfs/dbraw/zinc/20/67/49/208206749.db2.gz	REXORUHEJDYRJF-VIFPVBQESA-N	-1	0	361.373	1.542	1	0		FDAFRM
CN1CCN(c2nc3c(cc2Cl)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000026941440	136153393	/nfs/dbraw/zinc/15/33/93/136153393.db2.gz	QLDLVLNMCGOVRS-UHFFFAOYSA-N	-1	0	362.817	1.835	1	0		FDAFRM
C[C@H](O)CNC(=O)c1c([O-])c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O	ZINC000095597045	209084014	/nfs/dbraw/zinc/08/40/14/209084014.db2.gz	GJVSFGHPHYFQLR-JTQLQIEISA-N	-1	0	371.368	1.469	1	0		FDAFRM
O=C([O-])[C@@H]1Cc2ccccc2CN1C(=O)CSc1nnc2ccccn21	ZINC000003309081	956868939	/nfs/dbraw/zinc/86/89/39/956868939.db2.gz	RWUXDTDLHOEVKF-AWEZNQCLSA-N	-1	0	368.418	1.860	3	0		FDAFRM
O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)n1cnc2ccccc2c1=O	ZINC000103284177	209252093	/nfs/dbraw/zinc/25/20/93/209252093.db2.gz	ZQYZJFUOQJXDGV-UHFFFAOYSA-N	-1	0	363.782	1.997	1	0		FDAFRM
O=C(Nc1nnn[n-]1)N1CCN(c2nc(-c3ccccc3)ns2)CC1	ZINC000040421739	208253128	/nfs/dbraw/zinc/25/31/28/208253128.db2.gz	DBZONAUQFSBVIB-UHFFFAOYSA-N	-1	0	357.403	1.072	1	0		FDAFRM
COc1ccc(-c2ccc(C(=O)CC3(O)C(=O)[N-]C(=O)NC3=O)cc2)cc1	ZINC000095572970	209080937	/nfs/dbraw/zinc/08/09/37/209080937.db2.gz	AGAWLHFJRLMKEA-UHFFFAOYSA-N	-1	0	368.345	1.032	1	0		FDAFRM
C[C@@H]1CCC[C@H]([NH2+][C@@H](CCc2ccccc2)C(=O)[O-])C(=O)N1CC(=O)[O-]	ZINC000003814180	581093882	/nfs/dbraw/zinc/09/38/82/581093882.db2.gz	CTSKSCPCVAXLDX-KBMXLJTQSA-N	-1	0	362.426	1.516	1	0		FDAFRM
Cc1ccc(S(=O)(=O)N2CCC(C(=O)[O-])(n3ccnc3)CC2)s1	ZINC000072410937	671393299	/nfs/dbraw/zinc/39/32/99/671393299.db2.gz	AQJKJZVUUXLCGG-UHFFFAOYSA-N	-1	0	355.441	1.518	1	0		FDAFRM
CN(C)C(=O)C(F)(F)[C@H](c1ccccc1)c1c([O-])n(C)c(=O)n(C)c1=O	ZINC000001654930	206890905	/nfs/dbraw/zinc/89/09/05/206890905.db2.gz	SEFJSXGWMWKYCR-GFCCVEGCSA-N	-1	0	367.352	1.160	1	0		FDAFRM
COc1cc(OC)c(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)cc1Cl	ZINC000005701949	207113192	/nfs/dbraw/zinc/11/31/92/207113192.db2.gz	AFQKCAKHRSIRMH-YYGKBEQOSA-N	-1	0	365.769	1.728	1	0		FDAFRM
CC(C)(C)c1[nH]cnc1C=c1[n-]c(=O)c(=Cc2ccccc2Cl)[nH]c1=O	ZINC000034987532	208116673	/nfs/dbraw/zinc/11/66/73/208116673.db2.gz	ZCAIISHYJYRITH-SFGFDRCGSA-N	-1	0	370.840	1.395	1	0		FDAFRM
NS(=O)(=O)c1ccc(-c2oc(=O)n(CC(=O)[O-])c2-c2ccccc2)cc1	ZINC000040412408	208253649	/nfs/dbraw/zinc/25/36/49/208253649.db2.gz	DQZPLOACLUNVBS-UHFFFAOYSA-N	-1	0	374.374	1.507	1	0		FDAFRM
C[C@@H](O)CNC(=O)c1c([O-])c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O	ZINC000095594609	209083968	/nfs/dbraw/zinc/08/39/68/209083968.db2.gz	GJVSFGHPHYFQLR-SNVBAGLBSA-N	-1	0	371.368	1.469	1	0		FDAFRM
O=C([O-])c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccnc4)cc3n2n1	ZINC000013532611	581102032	/nfs/dbraw/zinc/10/20/32/581102032.db2.gz	OGYXLABVZQGQHU-UHFFFAOYSA-N	-1	0	364.243	1.886	1	0		FDAFRM
CC(=O)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2OC=C(C(=O)[O-])[C@H]3CC[C@H](C)[C@H]32)[C@@H]1O	ZINC000085648552	291035916	/nfs/dbraw/zinc/03/59/16/291035916.db2.gz	OGCOKDBCFUHIRE-MVTFAUSYSA-N	-1	0	354.399	1.691	1	0	biogenic,in-vitro	FDAFRM
COC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2c(CO)cnc(C)c2O)N1	ZINC000103249333	209249578	/nfs/dbraw/zinc/24/95/78/209249578.db2.gz	ZZVQEOVUTFYSIH-QAPCUYQASA-N	-1	0	367.405	1.846	1	0		FDAFRM
Cc1ccccc1S(=O)(=O)N[C@H](CNC(=O)c1ccccc1)C(=O)[O-]	ZINC000043016067	208301247	/nfs/dbraw/zinc/30/12/47/208301247.db2.gz	JKRKRNOFMMVKFF-CQSZACIVSA-N	-1	0	362.407	1.157	1	0		FDAFRM
CC(=O)[C@@H](c1ccc(-c2ccccc2)cc1)C1(O)C(=O)[N-]C(=O)NC1=O	ZINC000095573513	209081724	/nfs/dbraw/zinc/08/17/24/209081724.db2.gz	FJUYBDSGTYSLQA-HNNXBMFYSA-N	-1	0	352.346	1.123	1	0		FDAFRM
CCOC(=O)Cc1csc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])n1	ZINC000002882285	518252853	/nfs/dbraw/zinc/25/28/53/518252853.db2.gz	HOYZZNPPDNTLNZ-PSJXJDHFSA-N	-1	0	350.396	1.710	1	0		FDAFRM
CC(C)(O)[C@H]1Cc2c(cc(O)c3c2O[C@H](c2ccc(O)cc2)[C@@H](O)C3=O)O1	ZINC000014650615	291036459	/nfs/dbraw/zinc/03/64/59/291036459.db2.gz	LFOTZGWNITYXGY-FHLIZLRMSA-N	-1	0	372.373	1.850	1	0	biogenic,in-vitro	FDAFRM
COC(=O)[C@H](O)[C@H]1OC(=O)C(c2ccc(OCc3ccccc3)cc2)=C1[O-]	ZINC000101397340	209224907	/nfs/dbraw/zinc/22/49/07/209224907.db2.gz	PJOXRZIPJSUQGS-MSOLQXFVSA-N	-1	0	370.357	1.994	1	0		FDAFRM
C[C@H](Oc1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	ZINC000009186851	207261277	/nfs/dbraw/zinc/26/12/77/207261277.db2.gz	NONJJLVGHLVQQM-AVNXNWIJSA-N	-1	0	364.423	1.086	1	0		FDAFRM
O=C([O-])CC[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23	ZINC000013739764	207480913	/nfs/dbraw/zinc/48/09/13/207480913.db2.gz	CWGFCMJYGSFGLV-VIFPVBQESA-N	-1	0	353.172	1.804	1	0		FDAFRM
CNC(=O)c1cc(F)ccc1CNC(=O)c1ncc2cccnc2c1[O-]	ZINC000028896318	207978087	/nfs/dbraw/zinc/97/80/87/207978087.db2.gz	HSARUYWVLWVDPH-UHFFFAOYSA-N	-1	0	354.341	1.764	1	0		FDAFRM
Nc1nc2c(ncn2CCC[C@@H](c2ccccc2)[P@@](=O)([O-])O)c(N)n1	ZINC000031851682	208020530	/nfs/dbraw/zinc/02/05/30/208020530.db2.gz	HYOVJIHXUBOORU-NSHDSACASA-N	-1	0	362.330	1.690	1	0		FDAFRM
Cc1c([O-])n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C	ZINC000034168916	208102488	/nfs/dbraw/zinc/10/24/88/208102488.db2.gz	DIAFBADFMMEJTF-UHFFFAOYSA-N	-1	0	353.382	1.038	1	0		FDAFRM
C[C@@]1(C(=O)[O-])CC[C@H](O)[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@@]3(COC4=O)[C@@H](O)C[C@H]12	ZINC000040393061	208250380	/nfs/dbraw/zinc/25/03/80/208250380.db2.gz	LXXJPTXNBVBUTL-FCOZNMPNSA-N	-1	0	366.454	1.969	1	0		FDAFRM
O=C([O-])[C@H]1CCCC[C@H]1NC(=O)CCc1ccn(-c2ccc(O)cn2)n1	ZINC000049110088	208415480	/nfs/dbraw/zinc/41/54/80/208415480.db2.gz	KDRHNTPIQZSSQH-LSDHHAIUSA-N	-1	0	358.398	1.665	1	0		FDAFRM
Cc1c(N2CCC(O)CC2)c(N)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000150562299	132252355	/nfs/dbraw/zinc/25/23/55/132252355.db2.gz	OZYVILCTAJIEEN-UHFFFAOYSA-N	-1	0	357.410	1.886	1	0		FDAFRM
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)[O-])cc3)cc2n(C)c1=O	ZINC000013678962	220084318	/nfs/dbraw/zinc/08/43/18/220084318.db2.gz	XWQUKWVNGUKKSR-UHFFFAOYSA-N	-1	0	357.366	1.569	1	0		FDAFRM
COc1ccc(C2(C(=O)[O-])CCCCC2)cc1[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026991965	207925600	/nfs/dbraw/zinc/92/56/00/207925600.db2.gz	VWFBOBPUOVYOOB-MXASKKJJSA-N	-1	0	366.410	1.136	1	0		FDAFRM
CC[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1	ZINC000027097620	207925936	/nfs/dbraw/zinc/92/59/36/207925936.db2.gz	RRQWEFRMSNCTBN-NFFDBFGFSA-N	-1	0	362.451	1.812	1	0		FDAFRM
O=C([O-])C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3ccc(F)cc3)C(=O)N12	ZINC000029570381	207995737	/nfs/dbraw/zinc/99/57/37/207995737.db2.gz	BHWVIXRPJHJFRP-BXUZGUMPSA-N	-1	0	370.789	1.303	1	0		FDAFRM
Nc1ncnc2c1nc(CCC[P@@](=O)([O-])O)n2CCc1ccccc1	ZINC000040943541	208276147	/nfs/dbraw/zinc/27/61/47/208276147.db2.gz	LRTMWVRFJFVPPH-UHFFFAOYSA-N	-1	0	361.342	1.762	1	0		FDAFRM
COc1cccc([C@H]2c3cc4c(cc3O[C@](O)(CO)[C@@H]2C(=O)[O-])OCO4)c1	ZINC000005809671	207118165	/nfs/dbraw/zinc/11/81/65/207118165.db2.gz	GUWFPWALNXSHLI-JENIJYKNSA-N	-1	0	374.345	1.330	1	0		FDAFRM
Cn1cc(C(=O)[O-])c(=O)c2ccc(N3CCN(c4cnccn4)CC3)cc21	ZINC000040957079	136120740	/nfs/dbraw/zinc/12/07/40/136120740.db2.gz	GZOAXQJSGRGJGP-UHFFFAOYSA-N	-1	0	365.393	1.353	1	0		FDAFRM
O=C([O-])c1nnsc1NC(=O)N1C[C@@H]2Cc3cccc(=O)n3[C@@H](C2)C1	ZINC000033414049	519587277	/nfs/dbraw/zinc/58/72/77/519587277.db2.gz	NALKAKQYXFHVCM-SCZZXKLOSA-N	-1	0	361.383	1.049	2	0		FDAFRM
CNC(=O)Nc1ccc2c(c1)[C@H](CC(=O)[O-])c1c-2[nH]c(=O)c2nccn21	ZINC000000602550	581099917	/nfs/dbraw/zinc/09/99/17/581099917.db2.gz	ZIAYSTMIZWQEEP-NSHDSACASA-N	-1	0	353.338	1.361	1	0		FDAFRM
CC(=O)O[C@@H](C(=O)Nc1cccc2c1C(=O)C(=O)[N-]C2=O)c1ccccc1	ZINC000013683215	220085747	/nfs/dbraw/zinc/08/57/47/220085747.db2.gz	NKBDSMREMMRFSI-MRXNPFEDSA-N	-1	0	366.329	1.382	1	0		FDAFRM
O=C([O-])[C@]1(CC2CC2)CCCN(C(=O)Cn2[nH]c3ccccc3c2=O)C1	ZINC000091460620	208977599	/nfs/dbraw/zinc/97/75/99/208977599.db2.gz	NNOBLKLZSCDTNP-IBGZPJMESA-N	-1	0	357.410	1.823	1	0		FDAFRM
O=C([O-])COc1c(Br)c(Br)sc1C(=O)CO	ZINC000028886966	211500898	/nfs/dbraw/zinc/50/08/98/211500898.db2.gz	QKGMPLJOFUOGCO-UHFFFAOYSA-N	-1	0	374.006	1.912	1	0		FDAFRM
Cc1c(N2CCN(C)CC2)c(N)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000000598507	525824029	/nfs/dbraw/zinc/82/40/29/525824029.db2.gz	LTFKKKOPSOXOQC-UHFFFAOYSA-N	-1	0	356.426	1.677	1	0		FDAFRM
CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)CF	ZINC000013918514	211062983	/nfs/dbraw/zinc/06/29/83/211062983.db2.gz	VADGDBPFZAUONM-WFASDCNBSA-N	-1	0	368.361	1.758	1	0		FDAFRM
O=C([O-])[C@H](Cc1cc(=O)[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O	ZINC000103255436	222328877	/nfs/dbraw/zinc/32/88/77/222328877.db2.gz	UNQOGLZDYYMZJO-INIZCTEOSA-N	-1	0	362.341	1.820	1	0		FDAFRM
NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(C(=O)[O-])cc2)cc1	ZINC000013803982	211060339	/nfs/dbraw/zinc/06/03/39/211060339.db2.gz	UCHZABRMWZMTTJ-UHFFFAOYSA-N	-1	0	360.347	1.443	1	0		FDAFRM
O=C([O-])C1=C(Cl)CS[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N12	ZINC000001537489	210359174	/nfs/dbraw/zinc/35/91/74/210359174.db2.gz	FTSGHIBZZRDGGN-SMDDNHRTSA-N	-1	0	352.799	1.164	1	0		FDAFRM
O=c1[nH]c2cc(Cl)ccc2c(=O)n1[N-]S(=O)(=O)c1ccccc1	ZINC000071332868	221343772	/nfs/dbraw/zinc/34/37/72/221343772.db2.gz	GXXRBOGPAUKWLV-UHFFFAOYSA-N	-1	0	351.771	1.276	1	0		FDAFRM
CN1C[C@@](C)(CO)Oc2cc(N(Cc3ccccc3)C(=O)C(=O)[O-])ccc21	ZINC000095565936	132215495	/nfs/dbraw/zinc/21/54/95/132215495.db2.gz	UIVYSJJJSYOTED-FQEVSTJZSA-N	-1	0	370.405	1.884	1	0		FDAFRM
O=C([O-])c1cn(C2CC2)c2c(F)c(N3CCN(O)CC3)c(F)cc2c1=O	ZINC000026650611	132377925	/nfs/dbraw/zinc/37/79/25/132377925.db2.gz	YSTNCJZFIFXIEF-UHFFFAOYSA-N	-1	0	365.336	1.824	1	0		FDAFRM
O=C([O-])c1ccc(N2CCOCC2)c(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c1	ZINC000004183764	132823088	/nfs/dbraw/zinc/82/30/88/132823088.db2.gz	CCWCSIOWVTWCQZ-LZDSYCOUSA-N	-1	0	368.389	1.533	2	0		FDAFRM
O=C([O-])[C@@H]1Cc2cn(nn2)C/C=C/COc2ccc(Cl)c(c2)C(=O)N1	ZINC000103260928	222329805	/nfs/dbraw/zinc/32/98/05/222329805.db2.gz	FCYAEWBZIOBHAX-YUKKFKLSSA-N	-1	0	362.773	1.306	1	0		FDAFRM
C[C@H]1CCC[C@@H]([NH2+][C@@H](CCc2ccccc2)C(=O)[O-])C(=O)N1CC(=O)[O-]	ZINC000026939782	581093856	/nfs/dbraw/zinc/09/38/56/581093856.db2.gz	CTSKSCPCVAXLDX-IMJJTQAJSA-N	-1	0	362.426	1.516	1	0		FDAFRM
CCCCOC(=O)C[C@H](NC(=O)c1cc(=O)[nH]c2ccccc21)C(=O)[O-]	ZINC000014715598	291037432	/nfs/dbraw/zinc/03/74/32/291037432.db2.gz	YUEGCMDJZXZCID-AWEZNQCLSA-N	-1	0	360.366	1.445	1	0	biogenic,in-vitro	FDAFRM
CN(C)c1cccn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc12	ZINC000040954450	211765414	/nfs/dbraw/zinc/76/54/14/211765414.db2.gz	JTWZPWIHCSJZBL-UHFFFAOYSA-N	-1	0	356.357	1.535	1	0		FDAFRM
COc1ccc2c(c1)C([O-])=C(C(=O)Nc1ccccn1)N(C)S2(=O)=O	ZINC000028106295	211478445	/nfs/dbraw/zinc/47/84/45/211478445.db2.gz	COQDOAYQCUXULM-UHFFFAOYSA-N	-1	0	361.379	1.590	1	0		FDAFRM
Cn1c2cc(-c3ccc(OC(C)(C)C(=O)[O-])cc3)[nH]c2c(=O)n(C)c1=O	ZINC000013679023	211048141	/nfs/dbraw/zinc/04/81/41/211048141.db2.gz	AUMIAEOOLIRGJT-UHFFFAOYSA-N	-1	0	357.366	1.474	1	0		FDAFRM
COC(=O)c1cncn1C[C@@H]1CCC(=O)N1Cc1ccc(C(=O)[O-])cc1	ZINC000071316072	221341138	/nfs/dbraw/zinc/34/11/38/221341138.db2.gz	UYOHKAKLDDNTBD-AWEZNQCLSA-N	-1	0	357.366	1.559	1	0		FDAFRM
CNC1=C([O-])[C@@](CCc2ccccc2)(C(=O)NC[C@@H]2CCCO2)OC1=O	ZINC000101006436	222258732	/nfs/dbraw/zinc/25/87/32/222258732.db2.gz	QNZBIBTWMZACKH-LIRRHRJNSA-N	-1	0	360.410	1.199	1	0		FDAFRM
O=C([O-])[C@H]1Cc2cn(cn2)C/C=C/COc2ccc(Cl)c(c2)C(=O)N1	ZINC000103260939	222328932	/nfs/dbraw/zinc/32/89/32/222328932.db2.gz	XXVHVXVVXGOJQZ-BGTMTDRBSA-N	-1	0	361.785	1.911	1	0		FDAFRM
Cc1[nH][nH]c(=O)c1[C@]1(C(=O)[O-])CC(c2c[nH]c3ccccc32)=NC(=S)N1	ZINC000102960273	222315482	/nfs/dbraw/zinc/31/54/82/222315482.db2.gz	OMRBUQCXKBOHFV-DYVFJYSZSA-N	-1	0	369.406	1.181	1	0		FDAFRM
COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)[O-])cc(OC)c1OC	ZINC000080479660	210224931	/nfs/dbraw/zinc/22/49/31/210224931.db2.gz	LTMKEUYEUWABAN-NSHDSACASA-N	-1	0	351.355	1.361	1	0		FDAFRM
C[C@@]1(C(=O)[O-])CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@@]4(O)CO)[C@@H](O)[C@@H](O)[C@H]12	ZINC000059585857	291042904	/nfs/dbraw/zinc/04/29/04/291042904.db2.gz	ANVKISRMXPTBPA-SUYNDIKPSA-N	-1	0	368.470	1.149	1	0	biogenic,in-vitro	FDAFRM
COC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)Nc1ccccc1)c(C)[n+]2[O-]	ZINC000103136767	222322315	/nfs/dbraw/zinc/32/23/15/222322315.db2.gz	RPSKSRCUUDXBMS-UHFFFAOYSA-N	-1	0	353.334	1.454	1	0		FDAFRM
O=S(=O)(CC1=NCCS1)c1c[n-]cc1S(=O)(=O)c1ccccc1	ZINC000053243781	211915408	/nfs/dbraw/zinc/91/54/08/211915408.db2.gz	SOHSGJMQLBDTFB-UHFFFAOYSA-N	-1	0	370.477	1.767	1	0		FDAFRM
CC(C)Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)[O-])cc3)cc2n(C)c1=O	ZINC000013679011	211049439	/nfs/dbraw/zinc/04/94/39/211049439.db2.gz	LUGQNCUQNYMJPV-UHFFFAOYSA-N	-1	0	371.393	1.815	1	0		FDAFRM
CC(C)C[C@H](O[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(N)=O	ZINC000013651492	211045751	/nfs/dbraw/zinc/04/57/51/211045751.db2.gz	CRKUGOVMZDGYBX-ZDUSSCGKSA-N	-1	0	358.331	1.972	1	0		FDAFRM
CCOc1ccc(-n2ccn3c(C[C@@H](C)CC(=O)[O-])nnc3c2=O)cc1	ZINC000008592369	210793099	/nfs/dbraw/zinc/79/30/99/210793099.db2.gz	VKFCSQFLGHFTOF-GFCCVEGCSA-N	-1	0	356.382	1.932	1	0		FDAFRM
Nc1nc2c(ncn2CCC[C@@H](c2ccccc2)[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000001633702	210364056	/nfs/dbraw/zinc/36/40/56/210364056.db2.gz	IIXJUZCCVGKHAK-NSHDSACASA-N	-1	0	363.314	1.401	1	0		FDAFRM
CC(=O)SC[C@@H](C)C(=O)N1C(=O)[C@@H](Cc2ccccc2)C[C@H]1C(=O)[O-]	ZINC000103276296	222330329	/nfs/dbraw/zinc/33/03/29/222330329.db2.gz	LKCGZUUHESKZKJ-UGFHNGPFSA-N	-1	0	363.435	1.973	1	0		FDAFRM
O=C([O-])[C@@H]1Cc2cn(cn2)C/C=C\COc2ccc(Cl)c(n2)C(=O)N1	ZINC000169313427	222559895	/nfs/dbraw/zinc/55/98/95/222559895.db2.gz	CRKRBHBMNNGEOT-BIOMNHJASA-N	-1	0	362.773	1.306	1	0		FDAFRM
CC(=O)[C@H]1C[C@@H](O)[C@H](O[C@@H]2OC=C(C(=O)[O-])[C@H]3CC[C@H](C)[C@H]32)O[C@@H]1C	ZINC000085648554	291035918	/nfs/dbraw/zinc/03/59/18/291035918.db2.gz	AORYGOZDPBTCQF-OBFJOXCJSA-N	-1	0	354.399	1.691	1	0	biogenic,in-vitro	FDAFRM
CCOC(=O)Cc1csc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)[O-])n1	ZINC000013152856	220059749	/nfs/dbraw/zinc/05/97/49/220059749.db2.gz	HOYZZNPPDNTLNZ-ZFWZSOMGSA-N	-1	0	350.396	1.710	1	0		FDAFRM
Cc1ccc(Cn2c3ccccc3n3c2nn(CC(=O)[O-])c(=O)c3=O)cc1	ZINC000013470503	211033740	/nfs/dbraw/zinc/03/37/40/211033740.db2.gz	SUYKPDIZCHXYHD-UHFFFAOYSA-N	-1	0	364.361	1.252	1	0		FDAFRM
Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H]1N2C(=O)[C@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@@]21O3	ZINC000013153420	211026544	/nfs/dbraw/zinc/02/65/44/211026544.db2.gz	MPMGYYYSXBITBB-WERPINCMSA-N	-1	0	353.374	1.826	1	0		FDAFRM
CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)N[C@H](CC(=O)[O-])C(=O)CF	ZINC000001550454	210359389	/nfs/dbraw/zinc/35/93/89/210359389.db2.gz	VADGDBPFZAUONM-DOMZBBRYSA-N	-1	0	368.361	1.758	1	0		FDAFRM
C[C@@]1(C(=O)[O-])CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@]4(O)CO)[C@@H](O)[C@@H](O)[C@H]12	ZINC000059587433	291042894	/nfs/dbraw/zinc/04/28/94/291042894.db2.gz	ANVKISRMXPTBPA-FXFCUZEQSA-N	-1	0	368.470	1.149	1	0	biogenic,in-vitro	FDAFRM
Cn1c2ccccc2c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n21	ZINC000064528184	212038188	/nfs/dbraw/zinc/03/81/88/212038188.db2.gz	NUNJVNQFSSLROH-UHFFFAOYSA-N	-1	0	366.352	1.961	1	0		FDAFRM
CCCS(=O)(=O)[N-]C(=O)[C@@]1(C)CCCN(C(=O)c2ccncc2)C1	ZINC000061896170	212027359	/nfs/dbraw/zinc/02/73/59/212027359.db2.gz	PCEGZHCQUMQRDN-INIZCTEOSA-N	-1	0	353.444	1.180	3	0		FDAFRM
Nc1cc2c(O)c(C(=O)[O-])cnc2cc1N1CCN(c2nccs2)CC1	ZINC000040957862	136120752	/nfs/dbraw/zinc/12/07/52/136120752.db2.gz	BCICSHUUOHILFV-UHFFFAOYSA-N	-1	0	371.422	1.592	1	0		FDAFRM
[NH3+][C@@H](Cc1nc2cc(Cl)c(Cl)cc2n1C[P@@](=O)([O-])O)C(=O)[O-]	ZINC000013862689	220098116	/nfs/dbraw/zinc/09/81/16/220098116.db2.gz	PYAFCWDVRQHNFL-ZETCQYMHSA-N	-1	0	368.113	1.433	1	0		FDAFRM
Cc1ccc(C=c2[nH]c(=O)c(=Cc3nc[nH]c3C(C)(C)C)[n-]c2=O)cc1	ZINC000102970889	222316075	/nfs/dbraw/zinc/31/60/75/222316075.db2.gz	MFTCRORBBHCDPE-VULZFCBJSA-N	-1	0	350.422	1.050	1	0		FDAFRM
COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)[O-])cc1	ZINC000071318590	221342340	/nfs/dbraw/zinc/34/23/40/221342340.db2.gz	ADPFZOTVTAUXMK-UHFFFAOYSA-N	-1	0	373.390	1.894	1	0		FDAFRM
CC(=O)NC1=NN(C(C)=O)[C@H](c2cc3cccc(C)c3n3nnnc23)S1	ZINC000096931758	222142713	/nfs/dbraw/zinc/14/27/13/222142713.db2.gz	LMBQDLMJGCFJDR-HNNXBMFYSA-N	-1	0	369.410	1.587	1	0		FDAFRM
COc1ccc(-c2nnc(NC(=O)C[C@@H]3SC(=O)[N-]C3=O)s2)cc1	ZINC000103286765	222332172	/nfs/dbraw/zinc/33/21/72/222332172.db2.gz	CMFMVGWAHWDFHW-VIFPVBQESA-N	-1	0	364.408	1.894	1	0		FDAFRM
O=C([O-])[C@@H](Cc1ccc(O)cc1)NC=C1N=C(c2ccccc2)OC1=O	ZINC000034172370	220755109	/nfs/dbraw/zinc/75/51/09/220755109.db2.gz	RMBUOVBKLGNQPR-YLQKULKDSA-N	-1	0	352.346	1.823	1	0		FDAFRM
CC(=O)[C@H]1C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](C)CC[C@H]3O)[C@@H]2[C@H]1C	ZINC000059588171	291035917	/nfs/dbraw/zinc/03/59/17/291035917.db2.gz	SFEFCUKWEGUUOB-RLVYNHTMSA-N	-1	0	354.399	1.691	1	0	biogenic,in-vitro	FDAFRM
O=c1[n-]c(CN2CCN(c3nc4cc(F)ccc4n4cccc34)CC2)n[nH]1	ZINC000040881367	136120580	/nfs/dbraw/zinc/12/05/80/136120580.db2.gz	WPCNEALSHHOJPZ-UHFFFAOYSA-N	-1	0	367.388	1.360	1	0		FDAFRM
CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CF)c3c2F)CC1	ZINC000026951799	536418113	/nfs/dbraw/zinc/41/81/13/536418113.db2.gz	KYIMNSQBNASOGH-UHFFFAOYSA-N	-1	0	355.316	1.657	1	0		FDAFRM
C[C@H]1C(=O)[C@]23[C@H](O)[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@H]1C[C@H]3O	ZINC000040872908	560078965	/nfs/dbraw/zinc/07/89/65/560078965.db2.gz	LSIQUMAAMOBJLY-RSAAZKNJSA-N	-1	0	366.454	1.211	1	0	biogenic,in-vitro	FDAFRM
O=C([O-])Cc1nn(CC(=O)Nc2cccc(F)c2)c(=O)c2ccccc12	ZINC000000599186	219304573	/nfs/dbraw/zinc/30/45/73/219304573.db2.gz	WMVHISXYFUAGPI-UHFFFAOYSA-N	-1	0	355.325	1.801	1	0		FDAFRM
CCCN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3CC)CC1	ZINC000026829667	136153399	/nfs/dbraw/zinc/15/33/99/136153399.db2.gz	KFIUIAQYOYNCIK-UHFFFAOYSA-N	-1	0	362.405	1.786	1	0		FDAFRM
O=C([O-])[C@@]1(CC2CC2)CCCN(C(=O)Cn2[nH]c3ccccc3c2=O)C1	ZINC000091460622	221760513	/nfs/dbraw/zinc/76/05/13/221760513.db2.gz	NNOBLKLZSCDTNP-LJQANCHMSA-N	-1	0	357.410	1.823	1	0		FDAFRM
COc1cnc(N2CCC(Oc3ccccc3OC)(C(=O)[O-])CC2)nc1	ZINC000082093032	537122918	/nfs/dbraw/zinc/12/29/18/537122918.db2.gz	OCPIJGZKGVOEKK-UHFFFAOYSA-N	-1	0	359.382	1.996	1	0		FDAFRM
Cc1ccc2c(c1)[C@H]1OCC[C@@H]1[C@H]1N2C(=O)[C@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@]12O3	ZINC000013153423	220059581	/nfs/dbraw/zinc/05/95/81/220059581.db2.gz	MPMGYYYSXBITBB-VYWPOTQXSA-N	-1	0	353.374	1.826	1	0		FDAFRM
CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2c1=O	ZINC000013472996	220068061	/nfs/dbraw/zinc/06/80/61/220068061.db2.gz	PCKXZNBJTANMBU-UHFFFAOYSA-N	-1	0	364.383	1.127	1	0		FDAFRM
C[C@@H]1CCC[C@@H]([NH2+][C@H](CCc2ccccc2)C(=O)[O-])C(=O)N1CC(=O)[O-]	ZINC000013590059	220077705	/nfs/dbraw/zinc/07/77/05/220077705.db2.gz	CTSKSCPCVAXLDX-FVQBIDKESA-N	-1	0	362.426	1.516	1	0		FDAFRM
CC1(C)S[C@H]2[C@@H](NC(=O)Nc3ccc(Cl)cc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000028249624	220570025	/nfs/dbraw/zinc/57/00/25/220570025.db2.gz	LTLGHWWAISDESV-NHCYSSNCSA-N	-1	0	369.830	1.977	1	0		FDAFRM
CN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])c2n3CCS2)CC1	ZINC000026145958	132915045	/nfs/dbraw/zinc/91/50/45/132915045.db2.gz	FNSHPAQYNRRQCR-UHFFFAOYSA-N	-1	0	364.402	1.091	1	0		FDAFRM
COc1ccccc1[C@@H]1c2cc3c(cc2O[C@](O)(CO)[C@H]1C(=O)[O-])OCO3	ZINC000016952867	220198603	/nfs/dbraw/zinc/19/86/03/220198603.db2.gz	NGTIFJDPPBHRMW-ZHALLVOQSA-N	-1	0	374.345	1.330	1	0		FDAFRM
C[C@H]1C[C@@]1(NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)s1)C(=O)[O-]	ZINC000049013673	221016793	/nfs/dbraw/zinc/01/67/93/221016793.db2.gz	NFCJMHBWPFQWQX-MADCSZMMSA-N	-1	0	361.832	1.729	1	0		FDAFRM
O=C([O-])c1cn(C[C@H](O)Cn2cncn2)c2cc(Cl)c(F)cc2c1=O	ZINC000096909055	222137182	/nfs/dbraw/zinc/13/71/82/222137182.db2.gz	ZKHAVSQCQRMPLI-QMMMGPOBSA-N	-1	0	366.736	1.145	1	0		FDAFRM
O=C([O-])[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)NCc1ccccc1Br	ZINC000013152989	220059614	/nfs/dbraw/zinc/05/96/14/220059614.db2.gz	ZFLPDMLARUAPFU-QNWHQSFQSA-N	-1	0	352.184	1.720	1	0		FDAFRM
CCOC(=O)Cc1csc(NC(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)[O-])n1	ZINC000013152857	220059622	/nfs/dbraw/zinc/05/96/22/220059622.db2.gz	HOYZZNPPDNTLNZ-FQPOAREZSA-N	-1	0	350.396	1.710	1	0		FDAFRM
NS(=O)(=O)c1nc2ccc([N-]S(=O)(=O)C(F)(F)F)cc2s1	ZINC000013835292	220097284	/nfs/dbraw/zinc/09/72/84/220097284.db2.gz	AQFHRIRPLDYFGS-UHFFFAOYSA-N	-1	0	361.348	1.205	1	0		FDAFRM
CC(=O)NC1=NN(C(C)=O)[C@H](c2cc3ccc(C)cc3n3nnnc23)S1	ZINC000096931780	222142674	/nfs/dbraw/zinc/14/26/74/222142674.db2.gz	DZONGZQAGSIVLF-HNNXBMFYSA-N	-1	0	369.410	1.587	1	0		FDAFRM
O=C([O-])c1ccccc1OC(=O)CCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]	ZINC000029133311	518201644	/nfs/dbraw/zinc/20/16/44/518201644.db2.gz	BZXGOHVKNHVGDC-SNVBAGLBSA-N	-1	0	372.286	1.636	1	0		FDAFRM