smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)Nc1ncc(CCC2OCCO2)c(=O)[n-]1	ZINC000017039420	348052558	/nfs/dbraw/zinc/05/25/58/348052558.db2.gz	UIKIAGRHYLZBMQ-UHFFFAOYSA-N	-1	1	253.258	0.446	40	0		CCABMM
Cc1cc(=O)[n-]c(Sc2nc(C)cc(=O)[nH]2)n1	ZINC000027027631	348096441	/nfs/dbraw/zinc/09/64/41/348096441.db2.gz	WZYFAQPAVKHFOL-UHFFFAOYSA-N	-1	1	250.283	0.621	40	0		CCABMM
CCOC(=O)[C@@H](CC)C1(CC)C(=O)[N-]C(=O)NC1=O	ZINC000005599216	388763461	/nfs/dbraw/zinc/76/34/61/388763461.db2.gz	VYXWLHFPMWRMKP-SSDOTTSWSA-N	-1	1	270.285	0.338	40	0		CCABMM
COCCOc1n[nH]c(C(=O)[O-])c1Br	ZINC000096510774	389062817	/nfs/dbraw/zinc/06/28/17/389062817.db2.gz	AEUUMVBZDFCXOL-UHFFFAOYSA-N	-1	1	265.063	0.896	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(N)C(=O)[O-]	ZINC000242390243	389202215	/nfs/dbraw/zinc/20/22/15/389202215.db2.gz	AGHDKOQXGORWCF-CKYFFXLPSA-N	-1	1	269.322	0.369	40	0		CCABMM
COc1cc2[n-]cc(C(=O)NCCO)c(=O)c2cc1OC	ZINC000035289321	172106064	/nfs/dbraw/zinc/10/60/64/172106064.db2.gz	UDRRGPNVVHLLSV-UHFFFAOYSA-N	-1	1	292.291	0.267	40	0		CCABMM
CC(=O)N1CCN([C@H](C(=O)[O-])c2ccccc2)CC1	ZINC000011823869	278044012	/nfs/dbraw/zinc/04/40/12/278044012.db2.gz	QFLKXCWZTJGQKV-ZDUSSCGKSA-N	-1	1	262.309	0.976	40	0		CCABMM
CC(=O)[N-]C1=NN(C(C)=O)[C@@](C)(c2ccccc2)[S@@]1=O	ZINC000005602244	278086654	/nfs/dbraw/zinc/08/66/54/278086654.db2.gz	ZRMMEMKMDKEFLL-ZUOKHONESA-N	-1	1	293.348	0.877	40	0		CCABMM
CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)C(=O)[O-]	ZINC000218603452	351959818	/nfs/dbraw/zinc/95/98/18/351959818.db2.gz	GXVJYWFLFXCNEP-YWVKMMECSA-N	-1	1	273.285	0.118	40	0		CCABMM
COCCN1CCO[C@@H](c2nc(C)cc(=O)[n-]2)C1	ZINC000257315733	190032559	/nfs/dbraw/zinc/03/25/59/190032559.db2.gz	VCNZQNTVSCZSIB-SNVBAGLBSA-N	-1	1	253.302	0.510	40	0		CCABMM
COc1ccccc1[C@H](Nn1cnnc1)[P@](=O)([O-])O	ZINC000016228408	388788870	/nfs/dbraw/zinc/78/88/70/388788870.db2.gz	HVQRKJPNMBTUKI-SNVBAGLBSA-N	-1	1	284.212	0.707	40	0		CCABMM
O=c1[nH]cccc1S(=O)(=O)[N-]C1CCCCC1	ZINC000096511713	389062691	/nfs/dbraw/zinc/06/26/91/389062691.db2.gz	XLJYDHBLICGIEO-UHFFFAOYSA-N	-1	1	256.327	0.986	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)C(=O)[O-]	ZINC000252515080	389264496	/nfs/dbraw/zinc/26/44/96/389264496.db2.gz	GXVJYWFLFXCNEP-IQJOONFLSA-N	-1	1	273.285	0.118	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218530463	286629047	/nfs/dbraw/zinc/62/90/47/286629047.db2.gz	MJMSROPJBIXBPJ-NGZCFLSTSA-N	-1	1	289.740	0.633	40	0		CCABMM
CCOC(=O)c1nnc(I)[n-]1	ZINC000040448818	174265584	/nfs/dbraw/zinc/26/55/84/174265584.db2.gz	YMFLKRFMBPWDLT-UHFFFAOYSA-N	-1	1	267.026	0.586	40	0		CCABMM
CCOC(=O)c1n[n-]c(I)n1	ZINC000040448818	174265586	/nfs/dbraw/zinc/26/55/86/174265586.db2.gz	YMFLKRFMBPWDLT-UHFFFAOYSA-N	-1	1	267.026	0.586	40	0		CCABMM
CCOC(=O)C=C1COc2nc(N)[n-]c(=O)c2N1	ZINC000104218248	279520301	/nfs/dbraw/zinc/52/03/01/279520301.db2.gz	HPOVSYUDVFTCPD-HWKANZROSA-N	-1	1	252.230	0.016	40	0		CCABMM
O=c1cc(O)nc(SCc2cn3cccnc3n2)[n-]1	ZINC000016546090	348048117	/nfs/dbraw/zinc/04/81/17/348048117.db2.gz	VSKAPJBFSMBTHB-UHFFFAOYSA-N	-1	1	275.293	0.365	40	0		CCABMM
CSc1nc(N2CCOCC2)c(C=O)c(=O)[n-]1	ZINC000224969932	351999394	/nfs/dbraw/zinc/99/93/94/351999394.db2.gz	MLQNLBDFEGOKQI-UHFFFAOYSA-N	-1	1	255.299	0.141	40	0		CCABMM
Cc1cc(=O)[n-]c([C@@H]2CN(c3ncccn3)CCO2)n1	ZINC000257238734	352551685	/nfs/dbraw/zinc/55/16/85/352551685.db2.gz	HMHKLCRAYSAWQM-JTQLQIEISA-N	-1	1	273.296	0.859	40	0		CCABMM
COc1ccc(Cc2c([O-])[nH]c(=S)[nH]c2=O)cc1OC	ZINC000005514315	170106773	/nfs/dbraw/zinc/10/67/73/170106773.db2.gz	YUYWEPVURLKSER-UHFFFAOYSA-N	-1	1	294.332	0.393	40	0		CCABMM
CC(=O)[N-]C1=NN(C(C)=O)[C@@](C)(c2ccccc2)[S@@]1=O	ZINC000005602242	170118656	/nfs/dbraw/zinc/11/86/56/170118656.db2.gz	ZRMMEMKMDKEFLL-XCLFUZPHSA-N	-1	1	293.348	0.877	40	0		CCABMM
C/C=c1\[n-]c(=O)/c(=C\C=C/c2ccccc2)[nH]c1=O	ZINC000104203207	349711784	/nfs/dbraw/zinc/71/17/84/349711784.db2.gz	HVBJJEXHVVYKLJ-OKURGRNSSA-N	-1	1	254.289	0.358	40	0		CCABMM
CCC[C@H](C)C1(C[C@H](C)O)C(=O)[N-]C(=O)NC1=O	ZINC000001565294	347956604	/nfs/dbraw/zinc/95/66/04/347956604.db2.gz	LEAROGYCWPDCOS-YUMQZZPRSA-N	-1	1	256.302	0.546	40	0		CCABMM
CCOC(=O)c1c[n-]c(=NN)nc1C(F)(F)F	ZINC000002568768	347968793	/nfs/dbraw/zinc/96/87/93/347968793.db2.gz	AACBTFTUFBNVJJ-UHFFFAOYSA-N	-1	1	250.180	0.958	40	0		CCABMM
CN1CCN(C(=O)c2cnc(-c3ccccc3)[n-]c2=O)CC1	ZINC000019937282	348074272	/nfs/dbraw/zinc/07/42/72/348074272.db2.gz	ATXRCPKEMHNTIR-UHFFFAOYSA-N	-1	1	298.346	0.825	40	0		CCABMM
O=C1[N-]C(=O)C2(CCN(c3ccccc3)CC2)C(=O)N1	ZINC000001705170	284860503	/nfs/dbraw/zinc/86/05/03/284860503.db2.gz	RRPZDHURSNZTGP-UHFFFAOYSA-N	-1	1	273.292	0.639	40	0		CCABMM
COCCNC(=O)c1c[n-]c2cc(OC)ccc2c1=O	ZINC000035311208	172122120	/nfs/dbraw/zinc/12/21/20/172122120.db2.gz	IKWXMDDNOHXGLW-UHFFFAOYSA-N	-1	1	276.292	0.913	40	0		CCABMM
COc1ccc(Cn2c([O-])cc(=O)[nH]c2=S)cc1	ZINC000000368809	347945854	/nfs/dbraw/zinc/94/58/54/347945854.db2.gz	URDDEVYGSIYQHB-UHFFFAOYSA-N	-1	1	264.306	0.829	40	0		CCABMM
Cc1cc(=O)[n-]c([C@H]2CN(c3ccncn3)CCO2)n1	ZINC000257210923	352552151	/nfs/dbraw/zinc/55/21/51/352552151.db2.gz	BWROUHMPUIAUHT-SNVBAGLBSA-N	-1	1	273.296	0.859	40	0		CCABMM
O=C1N[C@@]([O-])(C(F)(F)F)C(=O)N[C@H]1Cc1ccccc1	ZINC000002503856	296391771	/nfs/dbraw/zinc/39/17/71/296391771.db2.gz	KHNVHJPJQJIRRS-KWQFWETISA-N	-1	1	288.225	0.095	40	0		CCABMM
O=S(=O)([O-])c1cncc(Br)c1O	ZINC000072221120	388960843	/nfs/dbraw/zinc/96/08/43/388960843.db2.gz	QGTIIDMIGQGGLX-UHFFFAOYSA-N	-1	1	254.061	0.796	40	0		CCABMM
C/C=C/C=c1\[n-]c(=O)/c(=C/c2ccccc2)[nH]c1=O	ZINC000104203215	389080428	/nfs/dbraw/zinc/08/04/28/389080428.db2.gz	BLJUUFICOYJFEX-DRXSQCJNSA-N	-1	1	254.289	0.249	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)C(=O)[O-]	ZINC000242495152	389201875	/nfs/dbraw/zinc/20/18/75/389201875.db2.gz	FWZNBPRMJSJVHU-CKYFFXLPSA-N	-1	1	287.312	0.508	40	0		CCABMM
CCOC(=O)C1=C([O-])C(=O)N(c2ccc(OC)cc2)C1	ZINC000005952911	170161366	/nfs/dbraw/zinc/16/13/66/170161366.db2.gz	IAAAXZYJQGBCNR-LLVKDONJSA-N	-1	1	277.276	0.790	40	0		CCABMM
CC(=O)N[C@@H](c1c(C)[n-][nH]c1=O)C(Cl)(Cl)Cl	ZINC000100989712	349660729	/nfs/dbraw/zinc/66/07/29/349660729.db2.gz	XFTHKTNRRGKVAM-RITPCOANSA-N	-1	1	286.546	0.983	40	0		CCABMM
CC(C)N1CC[C@H](NC(=O)c2ncccc2[O-])C1=O	ZINC000114799753	349839223	/nfs/dbraw/zinc/83/92/23/349839223.db2.gz	AKHQVSDHVZYYDW-VIFPVBQESA-N	-1	1	263.297	0.526	40	0		CCABMM
O=C([O-])[C@H]([C@H]1NCCS1)N1C(=O)c2ccccc2C1=O	ZINC000001707356	347960659	/nfs/dbraw/zinc/96/06/59/347960659.db2.gz	QNFIQGFJXILBFE-UWVGGRQHSA-N	-1	1	292.316	0.398	40	0	in-vitro	CCABMM
Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)C(=O)[O-])cc1	ZINC000242390160	389202079	/nfs/dbraw/zinc/20/20/79/389202079.db2.gz	ABIDVKMXYZHMTB-SCVCMEIPSA-N	-1	1	269.322	0.288	40	0		CCABMM
COC(=O)c1ccc([O-])c(NC(=O)CSC(N)=O)c1	ZINC000001666241	347959852	/nfs/dbraw/zinc/95/98/52/347959852.db2.gz	KITKVLWHCPKKMU-UHFFFAOYSA-N	-1	1	284.293	0.929	40	0		CCABMM
CCN1CCN(Cc2ncc(C(=O)[O-])cn2)CC1	ZINC000217344530	285324246	/nfs/dbraw/zinc/32/42/46/285324246.db2.gz	INCPTTABQTXZEI-UHFFFAOYSA-N	-1	1	250.302	0.312	40	0		CCABMM
CCOC(=O)C1=NNC(=C([O-])c2ccc(OC)cc2)C1=O	ZINC000100921463	349660093	/nfs/dbraw/zinc/66/00/93/349660093.db2.gz	SFVBBNDQWVGMFB-JTQLQIEISA-N	-1	1	290.275	0.338	40	0		CCABMM
COc1ccccc1[C@@H](Nn1cnnc1)[P@](=O)([O-])O	ZINC000016228406	348044846	/nfs/dbraw/zinc/04/48/46/348044846.db2.gz	HVQRKJPNMBTUKI-JTQLQIEISA-N	-1	1	284.212	0.707	40	0		CCABMM
CCOCC(=O)N1CCO[C@H](c2nc(C)cc(=O)[n-]2)C1	ZINC000257311401	190032283	/nfs/dbraw/zinc/03/22/83/190032283.db2.gz	UJGVKBFAZDFZAC-JTQLQIEISA-N	-1	1	281.312	0.427	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(N)C(=O)[O-]	ZINC000218028051	389136047	/nfs/dbraw/zinc/13/60/47/389136047.db2.gz	AGHDKOQXGORWCF-UMNHJUIQSA-N	-1	1	269.322	0.369	40	0		CCABMM
Cn1c(=O)[n-]c(=O)n(-c2c(Cl)cccc2Cl)c1=O	ZINC000255187076	389268580	/nfs/dbraw/zinc/26/85/80/389268580.db2.gz	BDRDTYBZXMLTSV-UHFFFAOYSA-N	-1	1	288.090	0.944	40	0		CCABMM
C[C@H]1CN2C(=O)[C@]1(c1ccccc1)C(=O)[N-]C2=S	ZINC000006481400	397371934	/nfs/dbraw/zinc/37/19/34/397371934.db2.gz	ACMNNIWXLNGAFV-ISVAXAHUSA-N	-1	1	260.318	0.817	40	0		CCABMM
CCC/C=c1/[n-]c(=O)/c(=C\c2ccc(OC)cc2)[nH]c1=O	ZINC000005781425	170140098	/nfs/dbraw/zinc/14/00/98/170140098.db2.gz	ZBENUBPNMSLUBB-RZAQZSPDSA-N	-1	1	286.331	0.481	40	0		CCABMM
CC(C)[NH2+]C[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1	ZINC000000967939	347952082	/nfs/dbraw/zinc/95/20/82/347952082.db2.gz	HHRNQOGXBRYCHF-LBPRGKRZSA-N	-1	1	288.369	0.795	40	0	in-man	CCABMM
CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218625924	351961164	/nfs/dbraw/zinc/96/11/64/351961164.db2.gz	WUCPINORLLIKAH-SCVCMEIPSA-N	-1	1	287.312	0.508	40	0		CCABMM
CS(=O)(=O)c1cn[n-]c1[C@H]1CCCN1c1cnccn1	ZINC000257242573	352552256	/nfs/dbraw/zinc/55/22/56/352552256.db2.gz	IDDWIRWLMTWBEK-SECBINFHSA-N	-1	1	293.352	0.945	40	0		CCABMM
CS(=O)(=O)c1c[n-]nc1[C@H]1CCCN1c1cnccn1	ZINC000257242573	352552258	/nfs/dbraw/zinc/55/22/58/352552258.db2.gz	IDDWIRWLMTWBEK-SECBINFHSA-N	-1	1	293.352	0.945	40	0		CCABMM
CCc1nc(S(=O)(=O)CC(=O)N(CC)CC)n[n-]1	ZINC000331288357	354520186	/nfs/dbraw/zinc/52/01/86/354520186.db2.gz	OIPXCPUEQNBMKN-UHFFFAOYSA-N	-1	1	274.346	0.009	40	0		CCABMM
C[C@H](NC1(CNC(=O)OC(C)(C)C)COC1)C(=O)[O-]	ZINC000306145813	299267191	/nfs/dbraw/zinc/26/71/91/299267191.db2.gz	RAJGYEQXWXMFSF-QMMMGPOBSA-N	-1	1	274.317	0.343	40	0		CCABMM
COC(=O)[N-]S(=O)(=O)CC(=O)c1ccccc1	ZINC000001711427	169747977	/nfs/dbraw/zinc/74/79/77/169747977.db2.gz	MVHATYPRQMJSDN-UHFFFAOYSA-N	-1	1	257.267	0.555	40	0		CCABMM
COc1ccc2c(c1)[n-]cc(C(=O)NCCO)c2=O	ZINC000035288696	172105741	/nfs/dbraw/zinc/10/57/41/172105741.db2.gz	IKEGAIIWCWRZDH-UHFFFAOYSA-N	-1	1	262.265	0.259	40	0		CCABMM
COc1ccc2c(c1)c(=O)cc(C)n2Cc1nn[n-]n1	ZINC000040175749	174201719	/nfs/dbraw/zinc/20/17/19/174201719.db2.gz	HFEGGLMLRYGUJO-UHFFFAOYSA-N	-1	1	271.280	0.880	40	0		CCABMM
CCn1cnc(C[C@@H](NC(=O)C(F)(F)F)C(=O)[O-])c1	ZINC000002028263	347965090	/nfs/dbraw/zinc/96/50/90/347965090.db2.gz	GXKJVMQRGZWHFO-SSDOTTSWSA-N	-1	1	279.218	0.577	40	0		CCABMM
Nc1cc(=O)[n-]c(SCC(=O)Nc2cccc(O)c2)n1	ZINC000018212033	348057250	/nfs/dbraw/zinc/05/72/50/348057250.db2.gz	QMEFPRZZBDSSAD-UHFFFAOYSA-N	-1	1	292.320	0.789	40	0		CCABMM
CCc1cccc2c1NC(=O)/C2=C1\NC(=S)[N-]C1=O	ZINC000101016927	389072246	/nfs/dbraw/zinc/07/22/46/389072246.db2.gz	UAOZNPYIEKQUTF-NTMALXAHSA-N	-1	1	273.317	0.917	40	0		CCABMM
Cc1cc(=O)[n-]c([C@H]2CN(c3ncccn3)CCO2)n1	ZINC000257238735	291973107	/nfs/dbraw/zinc/97/31/07/291973107.db2.gz	HMHKLCRAYSAWQM-SNVBAGLBSA-N	-1	1	273.296	0.859	40	0		CCABMM
Nc1n[nH]c(SCC(=O)[N-]C(=O)c2ccccc2)n1	ZINC000005731376	170135103	/nfs/dbraw/zinc/13/51/03/170135103.db2.gz	QYLHMSQYEVTJRU-UHFFFAOYSA-N	-1	1	277.309	0.436	40	0		CCABMM
CC(C)N1CC[C@@H](NC(=O)c2ncccc2[O-])C1=O	ZINC000114799756	349839357	/nfs/dbraw/zinc/83/93/57/349839357.db2.gz	AKHQVSDHVZYYDW-SECBINFHSA-N	-1	1	263.297	0.526	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218087399	351954500	/nfs/dbraw/zinc/95/45/00/351954500.db2.gz	OLBFCRMJUGVDBM-LOWVWBTDSA-N	-1	1	299.348	0.378	40	0		CCABMM
CS(=O)(=O)c1cn[n-]c1[C@@H]1CCCN1c1cnccn1	ZINC000257242574	352551919	/nfs/dbraw/zinc/55/19/19/352551919.db2.gz	IDDWIRWLMTWBEK-VIFPVBQESA-N	-1	1	293.352	0.945	40	0		CCABMM
CS(=O)(=O)c1c[n-]nc1[C@@H]1CCCN1c1cnccn1	ZINC000257242574	352551925	/nfs/dbraw/zinc/55/19/25/352551925.db2.gz	IDDWIRWLMTWBEK-VIFPVBQESA-N	-1	1	293.352	0.945	40	0		CCABMM
C/C=c1\[n-]c(=O)/c(=C\c2ccc(Cl)cc2)[nH]c1=O	ZINC000001566980	388754755	/nfs/dbraw/zinc/75/47/55/388754755.db2.gz	KBGSYULESPNNHJ-IOVOJMICSA-N	-1	1	262.696	0.346	40	0		CCABMM
C/C=c1/[n-]c(=O)/c(=C\C=C/c2ccccc2)[nH]c1=O	ZINC000005566373	170114190	/nfs/dbraw/zinc/11/41/90/170114190.db2.gz	HVBJJEXHVVYKLJ-SYFMVJAASA-N	-1	1	254.289	0.358	40	0		CCABMM
Cc1nc(=O)c2sc(=NN)n(-c3ccccc3)c2[n-]1	ZINC000017219112	293155256	/nfs/dbraw/zinc/15/52/56/293155256.db2.gz	FDBVLTQSLHLNBZ-FOWTUZBSSA-N	-1	1	273.321	0.858	40	0		CCABMM
C/C=c1\[n-]c(=O)/c(=C/C=C\c2ccccc2)[nH]c1=O	ZINC000104203204	349711905	/nfs/dbraw/zinc/71/19/05/349711905.db2.gz	HVBJJEXHVVYKLJ-CLDZUWJLSA-N	-1	1	254.289	0.358	40	0		CCABMM
CCCC(=O)N[C@@]([O-])(C(=O)OCC)C(F)(F)F	ZINC000002564975	347969089	/nfs/dbraw/zinc/96/90/89/347969089.db2.gz	SRWJCYPEXYCHCF-MRVPVSSYSA-N	-1	1	257.208	0.717	40	0		CCABMM
Cc1ccc2c(c1)C(=C1C(=O)[N-]C(=S)NC1=O)C(=O)N2	ZINC000039556014	348229763	/nfs/dbraw/zinc/22/97/63/348229763.db2.gz	ALKUCKQECZJAPD-UHFFFAOYSA-N	-1	1	287.300	0.232	40	0		CCABMM
CCN1CCN(Cc2ncc(C(=O)[O-])c(C)n2)CC1	ZINC000217346329	351947191	/nfs/dbraw/zinc/94/71/91/351947191.db2.gz	NGZDKFFBBSOZHY-UHFFFAOYSA-N	-1	1	264.329	0.621	40	0		CCABMM
Cc1cc(=O)[n-]c([C@@H]2CN(c3cnccn3)CCO2)n1	ZINC000257254345	352552136	/nfs/dbraw/zinc/55/21/36/352552136.db2.gz	KCRMGKRLQURZTE-JTQLQIEISA-N	-1	1	273.296	0.859	40	0		CCABMM
COC(=O)C[C@@]1(C(=O)OC)[N-]c2ccccc2C(=O)O1	ZINC000005104687	170066460	/nfs/dbraw/zinc/06/64/60/170066460.db2.gz	BOYVOXXOEAREBW-CYBMUJFWSA-N	-1	1	279.248	0.701	40	0		CCABMM
Nc1n[n-]c(S(=O)(=O)Cc2ccccc2F)n1	ZINC000008015681	170313836	/nfs/dbraw/zinc/31/38/36/170313836.db2.gz	ZWAZHTFVWCCHRH-UHFFFAOYSA-N	-1	1	256.262	0.500	40	0		CCABMM
Nc1nc(S(=O)(=O)Cc2ccccc2F)n[n-]1	ZINC000008015681	170313838	/nfs/dbraw/zinc/31/38/38/170313838.db2.gz	ZWAZHTFVWCCHRH-UHFFFAOYSA-N	-1	1	256.262	0.500	40	0		CCABMM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ncn[nH]1	ZINC000035182980	172036796	/nfs/dbraw/zinc/03/67/96/172036796.db2.gz	XOUZOPHOOKMMCO-LLVKDONJSA-N	-1	1	299.290	0.712	40	0		CCABMM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1nc[nH]n1	ZINC000035182980	172036797	/nfs/dbraw/zinc/03/67/97/172036797.db2.gz	XOUZOPHOOKMMCO-LLVKDONJSA-N	-1	1	299.290	0.712	40	0		CCABMM
CC(=O)N[C@H](c1c(C)[n-][nH]c1=O)C(Cl)(Cl)Cl	ZINC000100989716	349660780	/nfs/dbraw/zinc/66/07/80/349660780.db2.gz	XFTHKTNRRGKVAM-PHDIDXHHSA-N	-1	1	286.546	0.983	40	0		CCABMM
O=C([O-])c1cc(OCC(=O)N2CCCCC2)n[nH]1	ZINC000072209328	348915877	/nfs/dbraw/zinc/91/58/77/348915877.db2.gz	VQZFQYPYTXBQER-UHFFFAOYSA-N	-1	1	253.258	0.499	40	0		CCABMM
CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218522464	351959321	/nfs/dbraw/zinc/95/93/21/351959321.db2.gz	QSYZRGCBUDMZIR-MDZLAQPJSA-N	-1	1	283.349	0.678	40	0		CCABMM
CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C(=O)[O-])cc1	ZINC000218562157	351960071	/nfs/dbraw/zinc/96/00/71/351960071.db2.gz	FZMZECCPMXHUAZ-NTZNESFSSA-N	-1	1	283.349	0.542	40	0		CCABMM
O=c1[nH]cnc2nc(I)[n-]c21	ZINC000008627299	388765068	/nfs/dbraw/zinc/76/50/68/388765068.db2.gz	GNQUJXHAPAXWBJ-UHFFFAOYSA-N	-1	1	262.010	0.251	40	0		CCABMM
O=c1[nH]cnc2[n-]c(I)nc21	ZINC000008627299	388765070	/nfs/dbraw/zinc/76/50/70/388765070.db2.gz	GNQUJXHAPAXWBJ-UHFFFAOYSA-N	-1	1	262.010	0.251	40	0		CCABMM
CCC/C=c1\[n-]c(=O)/c(=C/c2ccc(OC)cc2)[nH]c1=O	ZINC000104203192	349712128	/nfs/dbraw/zinc/71/21/28/349712128.db2.gz	ZBENUBPNMSLUBB-NNNHSZQXSA-N	-1	1	286.331	0.481	40	0		CCABMM
C[C@H]1Cc2cc(C=C3C(=O)[N-]C(=S)NC3=O)ccc2O1	ZINC000010298694	348015116	/nfs/dbraw/zinc/01/51/16/348015116.db2.gz	OJOXSIPJNSKUNO-ZETCQYMHSA-N	-1	1	288.328	0.924	40	0		CCABMM
O=C(c1cnc(-c2ccccc2)[n-]c1=O)N1CCOCC1	ZINC000019937281	348073734	/nfs/dbraw/zinc/07/37/34/348073734.db2.gz	JGKMRWSIFHJXMD-UHFFFAOYSA-N	-1	1	285.303	0.909	40	0		CCABMM
CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)C(=O)[O-])cc1	ZINC000218600915	351960306	/nfs/dbraw/zinc/96/03/06/351960306.db2.gz	FZYGAOKWAWJVEE-YRGRVCCFSA-N	-1	1	297.376	0.932	40	0		CCABMM
CS(=O)(=O)c1c[n-]nc1[C@H]1CCN(C(=O)CC2CC2)C1	ZINC000257254005	190020713	/nfs/dbraw/zinc/02/07/13/190020713.db2.gz	KBEVXTTVLDZWIM-JTQLQIEISA-N	-1	1	297.380	0.929	40	0		CCABMM
CS(=O)(=O)c1cn[n-]c1[C@H]1CCN(C(=O)CC2CC2)C1	ZINC000257254005	190020714	/nfs/dbraw/zinc/02/07/14/190020714.db2.gz	KBEVXTTVLDZWIM-JTQLQIEISA-N	-1	1	297.380	0.929	40	0		CCABMM
COc1ccccc1[C@@H]1CN(CC(=O)[O-])CCN1C(C)=O	ZINC000257310626	190032321	/nfs/dbraw/zinc/03/23/21/190032321.db2.gz	UFXOKHMGAXMURH-ZDUSSCGKSA-N	-1	1	292.335	0.985	40	0		CCABMM
CCC/C=c1\[n-]c(=O)/c(=C\c2ccc(OC)cc2)[nH]c1=O	ZINC000005574770	170115346	/nfs/dbraw/zinc/11/53/46/170115346.db2.gz	ZBENUBPNMSLUBB-IRBKKTEESA-N	-1	1	286.331	0.481	40	0		CCABMM
O=C([O-])[C@@H]1C[C@H](CCC[P@@](=O)([O-])O)CC[NH2+]1	ZINC000003646234	347985808	/nfs/dbraw/zinc/98/58/08/347985808.db2.gz	ABIFUJNCKIMWRZ-SFYZADRCSA-N	-1	1	251.219	0.397	40	0	in-vitro	CCABMM
CN1CCC[C@H]1C(=O)c1oc(CO)cc(=O)c1[O-]	ZINC000031669904	348127145	/nfs/dbraw/zinc/12/71/45/348127145.db2.gz	AWLUALCNSOXMGY-QMMMGPOBSA-N	-1	1	253.254	0.115	40	0		CCABMM
CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)C(=O)[O-]	ZINC000218628564	351960926	/nfs/dbraw/zinc/96/09/26/351960926.db2.gz	FWZNBPRMJSJVHU-SCVCMEIPSA-N	-1	1	287.312	0.508	40	0		CCABMM
C[C@@H](NC(=O)OC(C)(C)C)C1(NCC(=O)[O-])COC1	ZINC000306145858	581280200	/nfs/dbraw/zinc/28/02/00/581280200.db2.gz	SUWFPZLYURMXME-MRVPVSSYSA-N	-1	1	274.317	0.343	40	0		CCABMM
O=S1(=O)[N-]CC2(OCCO2)c2cc(Cl)sc21	ZINC000148721943	350475179	/nfs/dbraw/zinc/47/51/79/350475179.db2.gz	GABQIEPVQDUMHV-UHFFFAOYSA-N	-1	1	281.742	0.893	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218087236	351954523	/nfs/dbraw/zinc/95/45/23/351954523.db2.gz	OLBFCRMJUGVDBM-WZRBSPASSA-N	-1	1	299.348	0.378	40	0		CCABMM
CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(N)C(=O)[O-]	ZINC000218628699	351960880	/nfs/dbraw/zinc/96/08/80/351960880.db2.gz	FWZNBPRMJSJVHU-NHCYSSNCSA-N	-1	1	287.312	0.508	40	0		CCABMM
CCC[C@@H](C)C1(C[C@H](C)O)C(=O)[N-]C(=O)NC1=O	ZINC000001565293	388754234	/nfs/dbraw/zinc/75/42/34/388754234.db2.gz	LEAROGYCWPDCOS-SFYZADRCSA-N	-1	1	256.302	0.546	40	0		CCABMM
Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[n-]c1=S	ZINC000004880276	170035892	/nfs/dbraw/zinc/03/58/92/170035892.db2.gz	AVKSPBJBGGHUMW-FXQIFTODSA-N	-1	1	258.299	0.267	40	0		CCABMM
[NH3+][C@@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)C(=O)[O-]	ZINC000008378980	170334122	/nfs/dbraw/zinc/33/41/22/170334122.db2.gz	HRDUMKHDIFUQGB-QMMMGPOBSA-N	-1	1	295.178	0.868	40	0	in-vitro	CCABMM
[NH3+][C@@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)C(=O)[O-]	ZINC000008378980	170334124	/nfs/dbraw/zinc/33/41/24/170334124.db2.gz	HRDUMKHDIFUQGB-QMMMGPOBSA-N	-1	1	295.178	0.868	40	0	in-vitro	CCABMM
CCC/C=c1/[n-]c(=O)/c(=C/c2ccc(OC)cc2)[nH]c1=O	ZINC000017108914	348052892	/nfs/dbraw/zinc/05/28/92/348052892.db2.gz	ZBENUBPNMSLUBB-MHIARMDDSA-N	-1	1	286.331	0.481	40	0		CCABMM
CC(=O)Nc1nc(C)c(CCC2OCCO2)c(=O)[n-]1	ZINC000018183236	348056469	/nfs/dbraw/zinc/05/64/69/348056469.db2.gz	HAIXCKFQYOPLRQ-UHFFFAOYSA-N	-1	1	267.285	0.755	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)C(=O)[O-]	ZINC000218628493	351961223	/nfs/dbraw/zinc/96/12/23/351961223.db2.gz	FWZNBPRMJSJVHU-FOGDFJRCSA-N	-1	1	287.312	0.508	40	0		CCABMM
COC(=O)CCC(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC000253393311	352531755	/nfs/dbraw/zinc/53/17/55/352531755.db2.gz	ZZICJZQWKKMDJS-DHDCSXOGSA-N	-1	1	262.269	0.234	40	0		CCABMM
N[C@@]1(C(=O)[O-])C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	ZINC000218003594	389136011	/nfs/dbraw/zinc/13/60/11/389136011.db2.gz	AGLJVKUFPAMEFM-WPRPVWTQSA-N	-1	1	275.713	0.668	40	0		CCABMM
CCOP(=O)([N-]C(=S)NN1CCOCC1)OCC	ZINC000005838656	170145337	/nfs/dbraw/zinc/14/53/37/170145337.db2.gz	KYJJRBDRIHVDDU-UHFFFAOYSA-N	-1	1	297.317	0.879	40	0		CCABMM
CC(=O)N[C@@H](c1c(C)[n-][nH]c1=O)C(Cl)(Cl)Cl	ZINC000100989710	349660736	/nfs/dbraw/zinc/66/07/36/349660736.db2.gz	XFTHKTNRRGKVAM-WDSKDSINSA-N	-1	1	286.546	0.983	40	0		CCABMM
CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(N)C(=O)[O-]	ZINC000218028127	351953641	/nfs/dbraw/zinc/95/36/41/351953641.db2.gz	AGHDKOQXGORWCF-NHCYSSNCSA-N	-1	1	269.322	0.369	40	0		CCABMM
CS(=O)(=O)c1cn[n-]c1[C@@H]1COCCN1C(=O)C1CC1	ZINC000257253268	352551670	/nfs/dbraw/zinc/55/16/70/352551670.db2.gz	JYEVEOWKXOLFLZ-VIFPVBQESA-N	-1	1	299.352	0.123	40	0		CCABMM
CS(=O)(=O)c1c[n-]nc1[C@@H]1COCCN1C(=O)C1CC1	ZINC000257253268	352551673	/nfs/dbraw/zinc/55/16/73/352551673.db2.gz	JYEVEOWKXOLFLZ-VIFPVBQESA-N	-1	1	299.352	0.123	40	0		CCABMM
COc1ccccc1[C@H]1CN(CC(=O)[O-])CCN1C(C)=O	ZINC000257310625	190032338	/nfs/dbraw/zinc/03/23/38/190032338.db2.gz	UFXOKHMGAXMURH-CYBMUJFWSA-N	-1	1	292.335	0.985	40	0		CCABMM
O=C1[N-]C(=O)/C(=C/c2ccc(/C=C3\NC(=O)NC3=O)cc2)N1	ZINC000001637135	347958861	/nfs/dbraw/zinc/95/88/61/347958861.db2.gz	GZMJNPDFTRZZQJ-OZDSWYPASA-N	-1	1	298.258	0.047	40	0		CCABMM
Cc1occc1C(=O)[N-]N1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]2C1=O	ZINC000013139182	348025801	/nfs/dbraw/zinc/02/58/01/348025801.db2.gz	IXLCLBNAMNDOBU-CKIJPRSSSA-N	-1	1	290.275	0.395	40	0		CCABMM
COc1cc(CN=Nc2nn[n-]n2)cc([N+](=O)[O-])c1OC	ZINC000016195300	348045286	/nfs/dbraw/zinc/04/52/86/348045286.db2.gz	QMXKTRCHIQWISE-UHFFFAOYSA-N	-1	1	293.243	0.571	40	0		CCABMM
CNc1ncc(CNC(C)(C)[P@](=O)([O-])O)cn1	ZINC000218773029	351961879	/nfs/dbraw/zinc/96/18/79/351961879.db2.gz	PLGINVYVELKQHU-UHFFFAOYSA-N	-1	1	260.234	0.522	40	0		CCABMM
CNc1ncc(C[NH2+]C(C)(C)P(=O)([O-])[O-])cn1	ZINC000218773029	351961881	/nfs/dbraw/zinc/96/18/81/351961881.db2.gz	PLGINVYVELKQHU-UHFFFAOYSA-N	-1	1	260.234	0.522	40	0		CCABMM
O=C([O-])[C@@H]([C@H]1NCCS1)N1C(=O)c2ccccc2C1=O	ZINC000001707357	304096936	/nfs/dbraw/zinc/09/69/36/304096936.db2.gz	QNFIQGFJXILBFE-ZJUUUORDSA-N	-1	1	292.316	0.398	40	0	in-vitro	CCABMM
O=C([O-])[C@@H]1Cc2nc[nH]c2[C@H](c2ccc3c(c2)OCO3)N1	ZINC000005067425	304153849	/nfs/dbraw/zinc/15/38/49/304153849.db2.gz	PIUONSSETPGSLY-CABZTGNLSA-N	-1	1	287.275	0.827	40	0		CCABMM
Cc1ccc(CS(=O)(=O)c2nc(N)n[n-]2)cc1	ZINC000008015655	170313787	/nfs/dbraw/zinc/31/37/87/170313787.db2.gz	YPNRBVOPNGHJKX-UHFFFAOYSA-N	-1	1	252.299	0.669	40	0		CCABMM
Cc1ccc(CS(=O)(=O)c2n[n-]c(N)n2)cc1	ZINC000008015655	170313789	/nfs/dbraw/zinc/31/37/89/170313789.db2.gz	YPNRBVOPNGHJKX-UHFFFAOYSA-N	-1	1	252.299	0.669	40	0		CCABMM
O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)COc1ccccc1	ZINC000035189280	172043938	/nfs/dbraw/zinc/04/39/38/172043938.db2.gz	WSYWWJYEZRQPMO-LBPRGKRZSA-N	-1	1	289.291	0.601	40	0		CCABMM
C[C@@H](c1nnnn1C)S(=O)(=O)c1ccc([O-])cc1	ZINC000188932474	351640982	/nfs/dbraw/zinc/64/09/82/351640982.db2.gz	NSXNWUYLONOQTK-ZETCQYMHSA-N	-1	1	268.298	0.451	40	0		CCABMM
CO[C@@H]1COC[C@@H](N(C)C(=O)c2ncccc2[O-])[C@@H]1OC	ZINC000585288334	359261846	/nfs/dbraw/zinc/26/18/46/359261846.db2.gz	VUDCVMRVXGYMHB-XWIASGKRSA-N	-1	1	296.323	0.288	40	0		CCABMM
Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)C(=O)[O-])cc1	ZINC000242390159	389202058	/nfs/dbraw/zinc/20/20/58/389202058.db2.gz	ABIDVKMXYZHMTB-FOGDFJRCSA-N	-1	1	269.322	0.288	40	0		CCABMM
Cc1cc(N2CCCC2)nc(N(C)CC(=O)[O-])n1	ZINC000217509491	567173066	/nfs/dbraw/zinc/17/30/66/567173066.db2.gz	MGJKHWHATVJJIY-UHFFFAOYSA-N	-1	1	250.302	0.906	40	0		CCABMM
CSc1nc(N)c(CN2CCNC2=S)c(=O)[n-]1	ZINC000017013079	348051830	/nfs/dbraw/zinc/05/18/30/348051830.db2.gz	AXSPMCMOTXOCAM-UHFFFAOYSA-N	-1	1	271.371	0.176	40	0		CCABMM
CCC[C@@H](NCC[NH2+][C@@H](CCC)C(=O)[O-])C(=O)[O-]	ZINC000023480216	348085333	/nfs/dbraw/zinc/08/53/33/348085333.db2.gz	VPFGDOWWZITAAI-AOOOYVTPSA-N	-1	1	260.334	0.672	40	0		CCABMM
CCC[C@@H]([NH2+]CCN[C@@H](CCC)C(=O)[O-])C(=O)[O-]	ZINC000023480216	348085338	/nfs/dbraw/zinc/08/53/38/348085338.db2.gz	VPFGDOWWZITAAI-AOOOYVTPSA-N	-1	1	260.334	0.672	40	0		CCABMM
Nc1cc(=O)[n-]c(SCC(=O)Nc2cccnc2)n1	ZINC000054363697	348554747	/nfs/dbraw/zinc/55/47/47/348554747.db2.gz	AZXQPHLLMRSLEM-UHFFFAOYSA-N	-1	1	277.309	0.478	40	0		CCABMM
CCS(=O)(=O)N1CCO[C@H](c2nc(C)cc(=O)[n-]2)C1	ZINC000257277144	190025871	/nfs/dbraw/zinc/02/58/71/190025871.db2.gz	NWPRUFKWUZLVIF-VIFPVBQESA-N	-1	1	287.341	0.214	40	0		CCABMM
C[C@@]1(CC([O-])(C(F)(F)F)C(F)(F)F)NC(=O)NC1=O	ZINC000001673736	388754622	/nfs/dbraw/zinc/75/46/22/388754622.db2.gz	BSWTZYDRLNICEC-YFKPBYRVSA-N	-1	1	294.151	0.830	40	0		CCABMM
N[C@]1(C(=O)[O-])C[C@H]1S(=O)(=O)c1ccc(Cl)cc1	ZINC000218003676	389135347	/nfs/dbraw/zinc/13/53/47/389135347.db2.gz	AGLJVKUFPAMEFM-PSASIEDQSA-N	-1	1	275.713	0.668	40	0		CCABMM
CCOC(=O)C1=C([O-])C(=O)N(c2ccc(OC)cc2)C1	ZINC000005952967	170161273	/nfs/dbraw/zinc/16/12/73/170161273.db2.gz	IAAAXZYJQGBCNR-NSHDSACASA-N	-1	1	277.276	0.790	40	0		CCABMM
COC(=O)c1ccc2c(c1)c(=O)cc(C)n2Cc1nn[n-]n1	ZINC000040175744	174201629	/nfs/dbraw/zinc/20/16/29/174201629.db2.gz	GMPRDIAXQDAQTL-UHFFFAOYSA-N	-1	1	299.290	0.658	40	0		CCABMM
O=C1N[C@@H]2CC(=O)CCCCCC([O-])=CC(=O)OC[C@H]2O1	ZINC000299754514	304682346	/nfs/dbraw/zinc/68/23/46/304682346.db2.gz	BLHVVGDNABKPHA-VXGBXAGGSA-N	-1	1	297.307	0.889	40	0		CCABMM
CCc1nc(N)nc(N)c1-c1ccc2nnn([O-])c2c1	ZINC000001591463	347958142	/nfs/dbraw/zinc/95/81/42/347958142.db2.gz	BLZRHAHPFSQXKH-UHFFFAOYSA-N	-1	1	271.284	0.852	40	0		CCABMM
CN1c2ccc(Cl)cc2-c2n[n-]c(=O)c(=O)n2CC1=O	ZINC000001849694	347962289	/nfs/dbraw/zinc/96/22/89/347962289.db2.gz	UYSOPGXHWIHVAU-UHFFFAOYSA-N	-1	1	292.682	0.228	40	0		CCABMM
CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218530535	351959881	/nfs/dbraw/zinc/95/98/81/351959881.db2.gz	MJMSROPJBIXBPJ-QXEWZRGKSA-N	-1	1	289.740	0.633	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218595401	351960299	/nfs/dbraw/zinc/96/02/99/351960299.db2.gz	PHVWBXUKFDLYLZ-NGZCFLSTSA-N	-1	1	273.285	0.118	40	0		CCABMM
O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](c2ccc3c(c2)OCO3)N1	ZINC000005067419	304208029	/nfs/dbraw/zinc/20/80/29/304208029.db2.gz	PIUONSSETPGSLY-SKDRFNHKSA-N	-1	1	287.275	0.827	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(N)C(=O)[O-]	ZINC000242718325	389202981	/nfs/dbraw/zinc/20/29/81/389202981.db2.gz	XJTYOEJIKVMSHZ-FXPVBKGRSA-N	-1	1	289.740	0.633	40	0		CCABMM
NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccccc3)[n-]c(=O)c21	ZINC000040399258	174253125	/nfs/dbraw/zinc/25/31/25/174253125.db2.gz	BIMJAGVVLIDJOD-MRVPVSSYSA-N	-1	1	299.290	0.425	40	0		CCABMM
Cc1cc(C)nc(-n2nc3[nH]c4c(c(=O)c3c2[O-])CCC4)n1	ZINC000014607085	301260390	/nfs/dbraw/zinc/26/03/90/301260390.db2.gz	XHLFGSRZBXQVOM-UHFFFAOYSA-N	-1	1	297.318	0.903	40	0		CCABMM
Cc1cc(C)nc(-n2nc3[nH]c4c(c([O-])c-3c2=O)CCC4)n1	ZINC000014607085	301260399	/nfs/dbraw/zinc/26/03/99/301260399.db2.gz	XHLFGSRZBXQVOM-UHFFFAOYSA-N	-1	1	297.318	0.903	40	0		CCABMM
C[C@@H](Oc1ccc(/C=C2/NC(=O)NC2=O)cc1)C(=O)[O-]	ZINC000000573781	347950770	/nfs/dbraw/zinc/95/07/70/347950770.db2.gz	OWTWMCDGDJMLEM-VSUWBIFXSA-N	-1	1	276.248	0.719	40	0		CCABMM
COCCNC(=O)c1cnc(-c2ccccc2)[n-]c1=O	ZINC000019937183	348073941	/nfs/dbraw/zinc/07/39/41/348073941.db2.gz	MIEOHPQXHUCXHT-UHFFFAOYSA-N	-1	1	273.292	0.813	40	0		CCABMM
O=[P@]([O-])(O)[C@@H](Nn1cnnc1)c1ccccc1	ZINC000016477577	348048002	/nfs/dbraw/zinc/04/80/02/348048002.db2.gz	UQHHGWUZANIPIE-SECBINFHSA-N	-1	1	254.186	0.698	40	0		CCABMM
C/C=c1/[n-]c(=O)/c(=C/C=C\c2ccccc2)[nH]c1=O	ZINC000017108925	348052541	/nfs/dbraw/zinc/05/25/41/348052541.db2.gz	HVBJJEXHVVYKLJ-MEKZTCCVSA-N	-1	1	254.289	0.358	40	0		CCABMM
O=C([O-])c1cccc(CN2CCN(CCO)CC2)c1	ZINC000019201149	348058061	/nfs/dbraw/zinc/05/80/61/348058061.db2.gz	VRLYFZXGDZTRKP-UHFFFAOYSA-N	-1	1	264.325	0.495	40	0		CCABMM
CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(N)C(=O)[O-]	ZINC000218027986	351953623	/nfs/dbraw/zinc/95/36/23/351953623.db2.gz	AGHDKOQXGORWCF-SCVCMEIPSA-N	-1	1	269.322	0.369	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218625840	286691677	/nfs/dbraw/zinc/69/16/77/286691677.db2.gz	WUCPINORLLIKAH-FOGDFJRCSA-N	-1	1	287.312	0.508	40	0		CCABMM
C[C@@H]1CN2C(=O)[C@]1(c1ccccc1)C(=O)[N-]C2=S	ZINC000006437914	288288772	/nfs/dbraw/zinc/28/87/72/288288772.db2.gz	ACMNNIWXLNGAFV-AMIZOPFISA-N	-1	1	260.318	0.817	40	0		CCABMM
CN1C(=S)N=NC1CSc1nc(N)cc(=O)[n-]1	ZINC000036644171	348168464	/nfs/dbraw/zinc/16/84/64/348168464.db2.gz	LAZXACCEDONLDX-UHFFFAOYSA-N	-1	1	270.343	0.062	40	0		CCABMM
CCCN1CCN(c2ncc(C(=O)[O-])cn2)CC1	ZINC000096511723	349620179	/nfs/dbraw/zinc/62/01/79/349620179.db2.gz	YHWJUGAIDDCHKF-UHFFFAOYSA-N	-1	1	250.302	0.707	40	0		CCABMM
C/C=C\C=c1/[n-]c(=O)/c(=C/c2ccccc2)[nH]c1=O	ZINC000104203211	349712047	/nfs/dbraw/zinc/71/20/47/349712047.db2.gz	BLJUUFICOYJFEX-LGNVPCFMSA-N	-1	1	254.289	0.249	40	0		CCABMM
COC1=CC=C2Nc3nc(N)[n-]c(=O)c3S[C@@H]2N1	ZINC000016941269	348051022	/nfs/dbraw/zinc/05/10/22/348051022.db2.gz	DIWCYULTZUZEET-VIFPVBQESA-N	-1	1	265.298	0.171	40	0		CCABMM
Nc1n[n-]c(S(=O)(=O)Cc2cccc(F)c2)n1	ZINC000225970027	352018354	/nfs/dbraw/zinc/01/83/54/352018354.db2.gz	FHOSSKJWMKUVHH-UHFFFAOYSA-N	-1	1	256.262	0.500	40	0		CCABMM
O=C([O-])[C@@H](Cc1cnc[nH]1)NC(=O)C1=Nc2cccnc2C1	ZINC000334163739	206123407	/nfs/dbraw/zinc/12/34/07/206123407.db2.gz	VWXWICSXKBWBCY-GFCCVEGCSA-N	-1	1	299.290	0.245	40	0		CCABMM
O=C(NCCO)c1cnc(-c2ccccc2)[n-]c1=O	ZINC000019937181	170933300	/nfs/dbraw/zinc/93/33/00/170933300.db2.gz	AUPBMCRRBZIJMW-UHFFFAOYSA-N	-1	1	259.265	0.159	40	0		CCABMM
O=C(Nc1nnc(NC(=O)C(F)(F)F)[n-]1)C(F)(F)F	ZINC000005706358	280054619	/nfs/dbraw/zinc/05/46/19/280054619.db2.gz	PIIVXXVXTONMLG-UHFFFAOYSA-N	-1	1	291.111	0.806	40	0		CCABMM
O=C(Nc1n[n-]c(NC(=O)C(F)(F)F)n1)C(F)(F)F	ZINC000005706358	280054622	/nfs/dbraw/zinc/05/46/22/280054622.db2.gz	PIIVXXVXTONMLG-UHFFFAOYSA-N	-1	1	291.111	0.806	40	0		CCABMM
Cc1cc(O)cc(=O)n1[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000011851038	388774933	/nfs/dbraw/zinc/77/49/33/388774933.db2.gz	MCFDBBUHFVHWOZ-SNVBAGLBSA-N	-1	1	263.253	0.454	40	0		CCABMM
C/C=C\C=c1\[n-]c(=O)/c(=C/c2ccccc2)[nH]c1=O	ZINC000104203218	389080448	/nfs/dbraw/zinc/08/04/48/389080448.db2.gz	BLJUUFICOYJFEX-JBZJHVSNSA-N	-1	1	254.289	0.249	40	0		CCABMM
Cc1cc(=O)[n-]c(SCC(=O)NC[C@H]2CCCO2)n1	ZINC000012312309	526119883	/nfs/dbraw/zinc/11/98/83/526119883.db2.gz	PMCCASHKBXNXPX-SECBINFHSA-N	-1	1	283.353	0.466	40	0		CCABMM
CCOC(=S)SCCC1(C)C(=O)[N-]C(=O)NC1=O	ZINC000001752137	347962602	/nfs/dbraw/zinc/96/26/02/347962602.db2.gz	YEXVOZSCUPGLSN-UHFFFAOYSA-N	-1	1	290.366	0.803	40	0		CCABMM
CN1C(=O)CO[C@H]2CN(Cc3ccccc3C(=O)[O-])C[C@@H]21	ZINC000257201072	352552203	/nfs/dbraw/zinc/55/22/03/352552203.db2.gz	AGCQZQDVVACDBH-STQMWFEESA-N	-1	1	290.319	0.426	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)C(=O)[O-]	ZINC000242495153	389202162	/nfs/dbraw/zinc/20/21/62/389202162.db2.gz	FWZNBPRMJSJVHU-HOSYDEDBSA-N	-1	1	287.312	0.508	40	0		CCABMM
CCC[C@@H](C)CC1(CCO)C(=O)[N-]C(=S)NC1=O	ZINC000005560770	170113646	/nfs/dbraw/zinc/11/36/46/170113646.db2.gz	OBOCPCMQRKCAJW-MRVPVSSYSA-N	-1	1	272.370	0.712	40	0		CCABMM
O=C([O-])c1cccnc1C(=O)NCCc1cnc[nH]1	ZINC000043755178	348314274	/nfs/dbraw/zinc/31/42/74/348314274.db2.gz	PWMQSMIJDVEWNH-UHFFFAOYSA-N	-1	1	260.253	0.475	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)C(=O)[O-]	ZINC000218603376	351960185	/nfs/dbraw/zinc/96/01/85/351960185.db2.gz	GXVJYWFLFXCNEP-KKZNHRDASA-N	-1	1	273.285	0.118	40	0		CCABMM
CS(=O)(=O)c1cn[n-]c1[C@H]1CCCCN1CCO	ZINC000257264831	352552180	/nfs/dbraw/zinc/55/21/80/352552180.db2.gz	LWDOAAPKFVGSCY-SECBINFHSA-N	-1	1	273.358	0.333	40	0		CCABMM
CS(=O)(=O)c1c[n-]nc1[C@H]1CCCCN1CCO	ZINC000257264831	352552181	/nfs/dbraw/zinc/55/21/81/352552181.db2.gz	LWDOAAPKFVGSCY-SECBINFHSA-N	-1	1	273.358	0.333	40	0		CCABMM
O=C([O-])CNc1nc(NC[C@@H]2CCCO2)cc(C2CC2)n1	ZINC000328967590	202131958	/nfs/dbraw/zinc/13/19/58/202131958.db2.gz	CVYZFNYURPHVKA-JTQLQIEISA-N	-1	1	292.339	0.285	40	0		CCABMM
O=C([O-])CNc1nc(NCc2ccco2)cc(C2CC2)n1	ZINC000329072408	202179299	/nfs/dbraw/zinc/17/92/99/202179299.db2.gz	ZXQZBCHYMISNEC-UHFFFAOYSA-N	-1	1	288.307	0.899	40	0		CCABMM
O=C([O-])[C@H]1C[C@@H](CCC[P@@](=O)([O-])O)CC[NH2+]1	ZINC000026279023	388821628	/nfs/dbraw/zinc/82/16/28/388821628.db2.gz	ABIFUJNCKIMWRZ-JGVFFNPUSA-N	-1	1	251.219	0.397	40	0		CCABMM
CCOC(=O)c1nc2nc3c(c(=O)n2[n-]1)CCCC3	ZINC000100069594	389070505	/nfs/dbraw/zinc/07/05/05/389070505.db2.gz	OIABAYOKOLMPOD-UHFFFAOYSA-N	-1	1	262.269	0.473	40	0		CCABMM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ncn[nH]1	ZINC000035182979	172036624	/nfs/dbraw/zinc/03/66/24/172036624.db2.gz	XOUZOPHOOKMMCO-NSHDSACASA-N	-1	1	299.290	0.712	40	0		CCABMM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1nc[nH]n1	ZINC000035182979	172036625	/nfs/dbraw/zinc/03/66/25/172036625.db2.gz	XOUZOPHOOKMMCO-NSHDSACASA-N	-1	1	299.290	0.712	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218595226	295550252	/nfs/dbraw/zinc/55/02/52/295550252.db2.gz	PHVWBXUKFDLYLZ-KKZNHRDASA-N	-1	1	273.285	0.118	40	0		CCABMM
O=C([O-])[C@H]1Cc2nc[nH]c2[C@@H](c2ccc3c(c2)OCO3)N1	ZINC000005067416	388761037	/nfs/dbraw/zinc/76/10/37/388761037.db2.gz	PIUONSSETPGSLY-BXKDBHETSA-N	-1	1	287.275	0.827	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(N)C(=O)[O-]	ZINC000242390244	389202112	/nfs/dbraw/zinc/20/21/12/389202112.db2.gz	AGHDKOQXGORWCF-HOSYDEDBSA-N	-1	1	269.322	0.369	40	0		CCABMM
NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccccc3)[n-]c(=O)c21	ZINC000040399257	174253089	/nfs/dbraw/zinc/25/30/89/174253089.db2.gz	BIMJAGVVLIDJOD-QMMMGPOBSA-N	-1	1	299.290	0.425	40	0		CCABMM
Nc1nc(=O)c2nc(-c3ccccc3)[n-]c2c(=O)[nH]1	ZINC000003850500	347986555	/nfs/dbraw/zinc/98/65/55/347986555.db2.gz	CQSBPOBKYDNFTR-UHFFFAOYSA-N	-1	1	255.237	0.668	40	0		CCABMM
Fc1ccccc1-n1nnnc1SCc1nn[n-]n1	ZINC000033491602	348146394	/nfs/dbraw/zinc/14/63/94/348146394.db2.gz	UROKDCDHXFCDKC-UHFFFAOYSA-N	-1	1	278.276	0.607	40	0		CCABMM
Cc1cc(=O)[n-]c([C@@H]2CN(c3ccncn3)CCO2)n1	ZINC000257210922	352552071	/nfs/dbraw/zinc/55/20/71/352552071.db2.gz	BWROUHMPUIAUHT-JTQLQIEISA-N	-1	1	273.296	0.859	40	0		CCABMM
O=C([O-])CNc1nc(NCc2ccccn2)cc(C2CC2)n1	ZINC000328976688	202138607	/nfs/dbraw/zinc/13/86/07/202138607.db2.gz	FPLNIMPKAZAJFS-UHFFFAOYSA-N	-1	1	299.334	0.701	40	0		CCABMM
CC(C)Nc1cc(C2CC2)nc(NCC(=O)[O-])n1	ZINC000329000698	202146301	/nfs/dbraw/zinc/14/63/01/202146301.db2.gz	KBUHLFKFBQJQEV-UHFFFAOYSA-N	-1	1	250.302	0.515	40	0		CCABMM
C[C@@H](NCc1cnc(N(C)C)nc1)[P@](=O)([O-])O	ZINC000218773712	296135815	/nfs/dbraw/zinc/13/58/15/296135815.db2.gz	BVXLDYSCOCZSTI-ZETCQYMHSA-N	-1	1	260.234	0.156	40	0		CCABMM
C[C@@H]([NH2+]Cc1cnc(N(C)C)nc1)P(=O)([O-])[O-]	ZINC000218773712	296135817	/nfs/dbraw/zinc/13/58/17/296135817.db2.gz	BVXLDYSCOCZSTI-ZETCQYMHSA-N	-1	1	260.234	0.156	40	0		CCABMM
O=C([O-])c1ccc(CN2CC[C@H]3OCC(=O)N[C@H]3C2)cc1	ZINC000257343932	304242080	/nfs/dbraw/zinc/24/20/80/304242080.db2.gz	ZUZOJCTVEXARTM-QWHCGFSZSA-N	-1	1	290.319	0.474	40	0		CCABMM
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[n-]c1=S	ZINC000002510816	388756879	/nfs/dbraw/zinc/75/68/79/388756879.db2.gz	AVKSPBJBGGHUMW-CSMHCCOUSA-N	-1	1	258.299	0.267	40	0		CCABMM
C/C=C/C=c1/[n-]c(=O)/c(=C/c2ccccc2)[nH]c1=O	ZINC000005566333	388763871	/nfs/dbraw/zinc/76/38/71/388763871.db2.gz	BLJUUFICOYJFEX-FUFTYTBVSA-N	-1	1	254.289	0.249	40	0		CCABMM
N[C@]1(C(=O)[O-])C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	ZINC000218003502	303490909	/nfs/dbraw/zinc/49/09/09/303490909.db2.gz	AGLJVKUFPAMEFM-WCBMZHEXSA-N	-1	1	275.713	0.668	40	0		CCABMM
Nn1c(=O)c(Cc2ccc(Cl)cc2)n[n-]c1=S	ZINC000103526999	349702240	/nfs/dbraw/zinc/70/22/40/349702240.db2.gz	TVUAJPJNFDFORH-UHFFFAOYSA-N	-1	1	268.729	0.885	40	0		CCABMM
C[C@H](Oc1ccc(/C=C2/NC(=O)NC2=O)cc1)C(=O)[O-]	ZINC000000573778	347950667	/nfs/dbraw/zinc/95/06/67/347950667.db2.gz	OWTWMCDGDJMLEM-FSEMZKDTSA-N	-1	1	276.248	0.719	40	0		CCABMM
Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C(=O)[O-])cc1	ZINC000218477556	351959108	/nfs/dbraw/zinc/95/91/08/351959108.db2.gz	ABIDVKMXYZHMTB-JBLDHEPKSA-N	-1	1	269.322	0.288	40	0		CCABMM
CC[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)COCC(=O)[O-]	ZINC000008300510	388764686	/nfs/dbraw/zinc/76/46/86/388764686.db2.gz	BGRIBUMYEYCVLW-SDDRHHMPSA-N	-1	1	284.356	0.324	40	0	biogenic,in-vitro	CCABMM
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(N)C(=O)[O-]	ZINC000242701940	389202988	/nfs/dbraw/zinc/20/29/88/389202988.db2.gz	WUCPINORLLIKAH-HOSYDEDBSA-N	-1	1	287.312	0.508	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C(=O)[O-]	ZINC000218525272	295550731	/nfs/dbraw/zinc/55/07/31/295550731.db2.gz	XJTYOEJIKVMSHZ-NGZCFLSTSA-N	-1	1	289.740	0.633	40	0		CCABMM
CCOC(=O)N1CCN(C=C2SC(=O)[N-]C2=O)CC1	ZINC000618255052	365959761	/nfs/dbraw/zinc/95/97/61/365959761.db2.gz	OJXVYBHIPUZQTK-FPLPWBNLSA-N	-1	1	285.325	0.585	40	0		CCABMM
COc1cccc(-c2n[n-]c(=S)n(N)c2=O)c1	ZINC000145176279	350465156	/nfs/dbraw/zinc/46/51/56/350465156.db2.gz	VCVRFUJFFQPYFV-UHFFFAOYSA-N	-1	1	250.283	0.690	40	0		CCABMM
CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218087469	351954403	/nfs/dbraw/zinc/95/44/03/351954403.db2.gz	OLBFCRMJUGVDBM-GVXVVHGQSA-N	-1	1	299.348	0.378	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(N)C(=O)[O-]	ZINC000218603516	351960113	/nfs/dbraw/zinc/96/01/13/351960113.db2.gz	GXVJYWFLFXCNEP-NGZCFLSTSA-N	-1	1	273.285	0.118	40	0		CCABMM
CN1CCN(c2nc(C(C)(C)C)cc(=O)[nH]2)CC1	ZINC000013639759	388787210	/nfs/dbraw/zinc/78/72/10/388787210.db2.gz	GNVKUGSJAQQSMC-UHFFFAOYSA-N	-1	1	250.346	0.819	40	0		CCABMM
O=C([O-])CN1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccco1	ZINC000096252446	389057377	/nfs/dbraw/zinc/05/73/77/389057377.db2.gz	WIBYUJQQFRZAKW-AOOOYVTPSA-N	-1	1	264.281	0.653	40	0		CCABMM
O=C([O-])CNc1nc(NCc2cccnc2)cc(C2CC2)n1	ZINC000329064233	389149823	/nfs/dbraw/zinc/14/98/23/389149823.db2.gz	XIBUDVCTZAHDOE-UHFFFAOYSA-N	-1	1	299.334	0.701	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(N)C(=O)[O-]	ZINC000242701939	389202694	/nfs/dbraw/zinc/20/26/94/389202694.db2.gz	WUCPINORLLIKAH-CKYFFXLPSA-N	-1	1	287.312	0.508	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(N)C(=O)[O-]	ZINC000242614811	389202846	/nfs/dbraw/zinc/20/28/46/389202846.db2.gz	PHVWBXUKFDLYLZ-FXPVBKGRSA-N	-1	1	273.285	0.118	40	0		CCABMM
O=C1[N-]C(=S)NC1=Cc1ccc(N2CCOCC2)o1	ZINC000409015020	389377036	/nfs/dbraw/zinc/37/70/36/389377036.db2.gz	RIMSQAXUGXKBBZ-VQHVLOKHSA-N	-1	1	279.321	0.461	40	0		CCABMM
CCc1ccc(-c2nnn(Cc3nn[n-]n3)n2)cc1	ZINC000004374823	347994673	/nfs/dbraw/zinc/99/46/73/347994673.db2.gz	AGZQPXOKARTYDZ-UHFFFAOYSA-N	-1	1	256.273	0.464	40	0		CCABMM
O=[P@]([O-])(O)[C@H](Nn1cnnc1)c1ccccc1	ZINC000016477580	348047989	/nfs/dbraw/zinc/04/79/89/348047989.db2.gz	UQHHGWUZANIPIE-VIFPVBQESA-N	-1	1	254.186	0.698	40	0		CCABMM
C/C=c1/[n-]c(=O)/c(=C\c2ccc(Cl)cc2)[nH]c1=O	ZINC000005566374	388763964	/nfs/dbraw/zinc/76/39/64/388763964.db2.gz	KBGSYULESPNNHJ-JBLRHGLMSA-N	-1	1	262.696	0.346	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(N)C(=O)[O-]	ZINC000218027908	389135973	/nfs/dbraw/zinc/13/59/73/389135973.db2.gz	AGHDKOQXGORWCF-FOGDFJRCSA-N	-1	1	269.322	0.369	40	0		CCABMM
O=C([O-])[C@H]1CCCN(c2nc3[nH]cnc(=O)c3s2)C1	ZINC000021775282	171322105	/nfs/dbraw/zinc/32/21/05/171322105.db2.gz	FYKKYXVMNIPJDZ-LURJTMIESA-N	-1	1	280.309	0.681	40	0		CCABMM
CC(=O)N[C@H](c1c(C)[n-][nH]c1=O)C(Cl)(Cl)Cl	ZINC000100989715	349660786	/nfs/dbraw/zinc/66/07/86/349660786.db2.gz	XFTHKTNRRGKVAM-NTSWFWBYSA-N	-1	1	286.546	0.983	40	0		CCABMM
CCC1(C2CCC(OC)CC2)C(=O)[N-]C(=O)NC1=O	ZINC000003845062	282347603	/nfs/dbraw/zinc/34/76/03/282347603.db2.gz	ANZMORGMQJQNTC-UHFFFAOYSA-N	-1	1	268.313	0.954	40	0		CCABMM
CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218530390	351960057	/nfs/dbraw/zinc/96/00/57/351960057.db2.gz	MJMSROPJBIXBPJ-YWVKMMECSA-N	-1	1	289.740	0.633	40	0		CCABMM
CCC[C@H](C)C1(C[C@@H](C)O)C(=O)[N-]C(=O)NC1=O	ZINC000001565292	283803988	/nfs/dbraw/zinc/80/39/88/283803988.db2.gz	LEAROGYCWPDCOS-JGVFFNPUSA-N	-1	1	256.302	0.546	40	0		CCABMM
CCOCCN1CCO[C@@H](c2nc(C)cc(=O)[n-]2)C1	ZINC000257305885	190030808	/nfs/dbraw/zinc/03/08/08/190030808.db2.gz	SRYKCXNUMUWNJS-LLVKDONJSA-N	-1	1	267.329	0.900	40	0		CCABMM
CCOC(=O)C(=Cn1ccc(=O)[n-]c1=S)C(=O)OCC	ZINC000005828394	170144423	/nfs/dbraw/zinc/14/44/23/170144423.db2.gz	XXDIFTJBRRNJQN-UHFFFAOYSA-N	-1	1	298.320	0.873	40	0		CCABMM
C[C@]1(CC([O-])(C(F)(F)F)C(F)(F)F)NC(=O)NC1=O	ZINC000005046643	300791565	/nfs/dbraw/zinc/79/15/65/300791565.db2.gz	BSWTZYDRLNICEC-RXMQYKEDSA-N	-1	1	294.151	0.830	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218625999	351961131	/nfs/dbraw/zinc/96/11/31/351961131.db2.gz	WUCPINORLLIKAH-UMNHJUIQSA-N	-1	1	287.312	0.508	40	0		CCABMM
O=C(CSc1nccc(=O)[n-]1)NC(=O)c1ccccc1	ZINC000012375901	388782544	/nfs/dbraw/zinc/78/25/44/388782544.db2.gz	GMRVUWZEUOLDBH-UHFFFAOYSA-N	-1	1	289.316	0.819	40	0		CCABMM
COc1cc(C)cc2c(=O)ccn(Cc3nn[n-]n3)c12	ZINC000064874698	388942230	/nfs/dbraw/zinc/94/22/30/388942230.db2.gz	DNGYIEAIBATQSE-UHFFFAOYSA-N	-1	1	271.280	0.880	40	0		CCABMM
CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(N)C(=O)[O-])cc1	ZINC000242495310	389202146	/nfs/dbraw/zinc/20/21/46/389202146.db2.gz	FZYGAOKWAWJVEE-DYEKYZERSA-N	-1	1	297.376	0.932	40	0		CCABMM
CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(N)C(=O)[O-])cc1	ZINC000242495309	389202202	/nfs/dbraw/zinc/20/22/02/389202202.db2.gz	FZYGAOKWAWJVEE-BZPMIXESSA-N	-1	1	297.376	0.932	40	0		CCABMM
O=C([O-])[C@@H]([C@@H]1NCCS1)N1C(=O)c2ccccc2C1=O	ZINC000001707359	169746466	/nfs/dbraw/zinc/74/64/66/169746466.db2.gz	QNFIQGFJXILBFE-NXEZZACHSA-N	-1	1	292.316	0.398	40	0	in-vitro	CCABMM
Nn1c(=O)c(-c2ccc(Cl)cc2)n[n-]c1=S	ZINC000103527021	349702371	/nfs/dbraw/zinc/70/23/71/349702371.db2.gz	FWDCEHMPUOLPPH-UHFFFAOYSA-N	-1	1	254.702	0.961	40	0		CCABMM
CS(=O)(=O)c1nsc([N-]C(=O)c2ccco2)n1	ZINC000036626338	348167664	/nfs/dbraw/zinc/16/76/64/348167664.db2.gz	CUQMTAXFYYAZNH-UHFFFAOYSA-N	-1	1	273.295	0.787	40	0		CCABMM
Cc1ccc(S(=O)(=O)[C@H]2C[C@@]2(N)C(=O)[O-])cc1	ZINC000217992086	351952333	/nfs/dbraw/zinc/95/23/33/351952333.db2.gz	MENMMGLXEVONCU-ONGXEEELSA-N	-1	1	255.295	0.323	40	0		CCABMM
O=C([O-])[C@@H]1CCCN(c2nc3[nH]cnc(=O)c3s2)C1	ZINC000021775277	304110995	/nfs/dbraw/zinc/11/09/95/304110995.db2.gz	FYKKYXVMNIPJDZ-ZCFIWIBFSA-N	-1	1	280.309	0.681	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(N)C(=O)[O-]	ZINC000242592179	389201937	/nfs/dbraw/zinc/20/19/37/389201937.db2.gz	OLBFCRMJUGVDBM-NQBHXWOUSA-N	-1	1	299.348	0.378	40	0		CCABMM
O=C([O-])Cc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1	ZINC000408735832	389376157	/nfs/dbraw/zinc/37/61/57/389376157.db2.gz	XGVSRSDWFCYIBZ-UHFFFAOYSA-N	-1	1	270.248	0.712	40	0		CCABMM
Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C(=O)[O-])cc1	ZINC000218477488	301777333	/nfs/dbraw/zinc/77/73/33/301777333.db2.gz	ABIDVKMXYZHMTB-JFGNBEQYSA-N	-1	1	269.322	0.288	40	0		CCABMM
Cc1nc2[n-]cnn2c(=O)c1Cn1nnc2ccccc21	ZINC000016249423	348044747	/nfs/dbraw/zinc/04/47/47/348044747.db2.gz	CKVYXRVCSKOCGD-UHFFFAOYSA-N	-1	1	281.279	0.931	40	0		CCABMM
O=C(C=Cc1ccoc1)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000036692417	348168206	/nfs/dbraw/zinc/16/82/06/348168206.db2.gz	UNAMZFSMAXSMHH-GXFZAYBSSA-N	-1	1	275.264	0.828	40	0		CCABMM
Nc1ccc(N2CCN(CCO)CC2)c(C(=O)[O-])c1	ZINC000058013950	348620553	/nfs/dbraw/zinc/62/05/53/348620553.db2.gz	JJAJYKKJZGOIOX-UHFFFAOYSA-N	-1	1	265.313	0.081	40	0		CCABMM
CSc1ncc(CN[C@@H](C)[P@](=O)([O-])O)cn1	ZINC000218773353	351962077	/nfs/dbraw/zinc/96/20/77/351962077.db2.gz	WBLPSIZLZRXHNY-ZCFIWIBFSA-N	-1	1	263.259	0.812	40	0		CCABMM
O=C([O-])c1cnc(NS(=O)(=O)c2ccccc2)nc1	ZINC000006368839	170195416	/nfs/dbraw/zinc/19/54/16/170195416.db2.gz	UHXWARFRNHKJDR-UHFFFAOYSA-N	-1	1	279.277	0.976	40	0		CCABMM
Nc1cc(=O)[n-]c(SCC(=O)Nc2ccncc2)n1	ZINC000006651589	170222168	/nfs/dbraw/zinc/22/21/68/170222168.db2.gz	VRWVQLGJUGLGGZ-UHFFFAOYSA-N	-1	1	277.309	0.478	40	0		CCABMM
COc1cc(/C=C2\NC(=O)NC2=O)ccc1OCC(=O)[O-]	ZINC000016196176	348045392	/nfs/dbraw/zinc/04/53/92/348045392.db2.gz	KOWCWWKYFNAVAK-YWEYNIOJSA-N	-1	1	292.247	0.339	40	0		CCABMM
CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)C(=O)[O-])cc1	ZINC000218600844	351959708	/nfs/dbraw/zinc/95/97/08/351959708.db2.gz	FZYGAOKWAWJVEE-SGMGOOAPSA-N	-1	1	297.376	0.932	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(N)C(=O)[O-]	ZINC000218628624	351960986	/nfs/dbraw/zinc/96/09/86/351960986.db2.gz	FWZNBPRMJSJVHU-UMNHJUIQSA-N	-1	1	287.312	0.508	40	0		CCABMM
O=C([O-])CN1CCO[C@@](CO)(Cc2cccc(F)c2)C1	ZINC000585276453	359258054	/nfs/dbraw/zinc/25/80/54/359258054.db2.gz	OWNZZGQTTWIEOU-AWEZNQCLSA-N	-1	1	283.299	0.516	40	0		CCABMM
Cc1cc(=O)[n-]c([C@H]2CN(Cc3cc[nH]n3)CCO2)n1	ZINC000257210813	190012160	/nfs/dbraw/zinc/01/21/60/190012160.db2.gz	BWHYMZXLYRAKNF-LLVKDONJSA-N	-1	1	275.312	0.787	40	0		CCABMM
CN(CCO)Cc1cnn(-c2ccccc2C(=O)[O-])c1	ZINC000257247377	190018987	/nfs/dbraw/zinc/01/89/87/190018987.db2.gz	IYTPKTHLCYEHHT-UHFFFAOYSA-N	-1	1	275.308	0.995	40	0		CCABMM
COCCNC(=O)c1cc2ccc([O-])cc2oc1=O	ZINC000408801770	389376981	/nfs/dbraw/zinc/37/69/81/389376981.db2.gz	BMZGUBFJVNPFOC-UHFFFAOYSA-N	-1	1	263.249	0.875	40	0		CCABMM
O=C1C=CC(=O)N1c1ccc([O-])c(N2C(=O)C=CC2=O)c1	ZINC000001681966	347959583	/nfs/dbraw/zinc/95/95/83/347959583.db2.gz	DYAACMIJCPQJOE-UHFFFAOYSA-N	-1	1	284.227	0.251	40	0		CCABMM
O=CN[C@@H](C(Cl)(Cl)Cl)[P@@](=O)([O-])O	ZINC000005368750	348001295	/nfs/dbraw/zinc/00/12/95/348001295.db2.gz	BRFWZUNETUFQDQ-UWTATZPHSA-N	-1	1	256.409	0.606	40	0		CCABMM
O=CN[C@H](C(Cl)(Cl)Cl)[P@@](=O)([O-])O	ZINC000005368751	348001665	/nfs/dbraw/zinc/00/16/65/348001665.db2.gz	BRFWZUNETUFQDQ-REOHCLBHSA-N	-1	1	256.409	0.606	40	0		CCABMM
NC(=O)COc1ccc(C=C2SC(=O)[N-]C2=O)cc1	ZINC000207056458	351926089	/nfs/dbraw/zinc/92/60/89/351926089.db2.gz	LSXNPCHAGLNMDP-WEVVVXLNSA-N	-1	1	278.289	0.875	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218522372	351959137	/nfs/dbraw/zinc/95/91/37/351959137.db2.gz	QSYZRGCBUDMZIR-WZRBSPASSA-N	-1	1	283.349	0.678	40	0		CCABMM
Cc1nc(=O)c2sc(=NN)n(-c3ccccc3)c2[n-]1	ZINC000016958257	293155219	/nfs/dbraw/zinc/15/52/19/293155219.db2.gz	FDBVLTQSLHLNBZ-VBKFSLOCSA-N	-1	1	273.321	0.858	40	0		CCABMM
Cc1ccc(S(=O)(=O)[C@@H]2C[C@]2(N)C(=O)[O-])cc1	ZINC000217992167	301699589	/nfs/dbraw/zinc/69/95/89/301699589.db2.gz	MENMMGLXEVONCU-MWLCHTKSSA-N	-1	1	255.295	0.323	40	0		CCABMM
C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000001638007	347958733	/nfs/dbraw/zinc/95/87/33/347958733.db2.gz	OHGNSVACHBZKSS-KWQFWETISA-N	-1	1	275.308	0.627	40	0	endogenous,in-man	CCABMM
O=C([O-])CN1CCO[C@](CO)(Cc2cccc(F)c2)C1	ZINC000585276454	359258574	/nfs/dbraw/zinc/25/85/74/359258574.db2.gz	OWNZZGQTTWIEOU-CQSZACIVSA-N	-1	1	283.299	0.516	40	0		CCABMM
O=C([O-])[C@@H]1C[C@H]2C[C@@H](C[P@@](=O)([O-])O)CC[C@H]2C[NH2+]1	ZINC000031424744	304150839	/nfs/dbraw/zinc/15/08/39/304150839.db2.gz	STIRHCNEGQQBOY-QEYWKRMJSA-N	-1	1	277.257	0.643	40	0	in-vitro	CCABMM
O=C(C1CC1)N1CCc2c(=O)[n-]c(-c3cnccn3)nc2C1	ZINC000019403818	388793260	/nfs/dbraw/zinc/79/32/60/388793260.db2.gz	CNWHOCCVXJHSRN-UHFFFAOYSA-N	-1	1	297.318	0.522	40	0		CCABMM
CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)C(=O)[O-])cc1	ZINC000242495202	389202024	/nfs/dbraw/zinc/20/20/24/389202024.db2.gz	FZMZECCPMXHUAZ-WZRBSPASSA-N	-1	1	283.349	0.542	40	0		CCABMM
C[C@H](NC(=O)OC(C)(C)C)C1(NCC(=O)[O-])COC1	ZINC000306145859	299196289	/nfs/dbraw/zinc/19/62/89/299196289.db2.gz	SUWFPZLYURMXME-QMMMGPOBSA-N	-1	1	274.317	0.343	40	0		CCABMM
C[C@H](NCc1cnc(N(C)C)nc1)[P@](=O)([O-])O	ZINC000218773778	299324835	/nfs/dbraw/zinc/32/48/35/299324835.db2.gz	BVXLDYSCOCZSTI-SSDOTTSWSA-N	-1	1	260.234	0.156	40	0		CCABMM
C[C@H]([NH2+]Cc1cnc(N(C)C)nc1)P(=O)([O-])[O-]	ZINC000218773778	299324839	/nfs/dbraw/zinc/32/48/39/299324839.db2.gz	BVXLDYSCOCZSTI-SSDOTTSWSA-N	-1	1	260.234	0.156	40	0		CCABMM
CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)C(=O)[O-])cc1	ZINC000218600768	130770144	/nfs/dbraw/zinc/77/01/44/130770144.db2.gz	FZYGAOKWAWJVEE-MBNYWOFBSA-N	-1	1	297.376	0.932	40	0		CCABMM
CCCc1cc(=O)[n-]c(SCC(=O)N2CCOCC2)n1	ZINC000005045432	170060122	/nfs/dbraw/zinc/06/01/22/170060122.db2.gz	FNLWZDUYWROVNJ-UHFFFAOYSA-N	-1	1	297.380	0.673	40	0		CCABMM
CN(C)c1[n-]c(S(C)(=O)=O)nc2nc(Cl)nc1-2	ZINC000004429605	347995365	/nfs/dbraw/zinc/99/53/65/347995365.db2.gz	UPLCMAGRYUDPNG-UHFFFAOYSA-N	-1	1	275.721	0.476	40	0		CCABMM
CN(C)c1nc(S(C)(=O)=O)nc2nc(Cl)[n-]c21	ZINC000004429605	347995367	/nfs/dbraw/zinc/99/53/67/347995367.db2.gz	UPLCMAGRYUDPNG-UHFFFAOYSA-N	-1	1	275.721	0.476	40	0		CCABMM
CN(C)c1nc(S(C)(=O)=O)nc2[n-]c(Cl)nc21	ZINC000004429605	347995372	/nfs/dbraw/zinc/99/53/72/347995372.db2.gz	UPLCMAGRYUDPNG-UHFFFAOYSA-N	-1	1	275.721	0.476	40	0		CCABMM
O=C([O-])COc1ccc(/C=C2\NC(=O)NC2=O)cc1	ZINC000015921888	348043292	/nfs/dbraw/zinc/04/32/92/348043292.db2.gz	DZRMNJAWCUFJFX-UITAMQMPSA-N	-1	1	262.221	0.330	40	0		CCABMM
CCC[C@H](NCC[NH2+][C@@H](CCC)C(=O)[O-])C(=O)[O-]	ZINC000019366195	348059636	/nfs/dbraw/zinc/05/96/36/348059636.db2.gz	VPFGDOWWZITAAI-UWVGGRQHSA-N	-1	1	260.334	0.672	40	0		CCABMM
O=C(C=Cc1ccoc1)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000036692418	348168651	/nfs/dbraw/zinc/16/86/51/348168651.db2.gz	UNAMZFSMAXSMHH-FMBMQGQPSA-N	-1	1	275.264	0.828	40	0		CCABMM
C/C=c1\[n-]c(=O)/c(=C/c2ccc(Cl)cc2)[nH]c1=O	ZINC000104203181	389080581	/nfs/dbraw/zinc/08/05/81/389080581.db2.gz	KBGSYULESPNNHJ-DQJREAPLSA-N	-1	1	262.696	0.346	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(N)C(=O)[O-]	ZINC000242718327	389203005	/nfs/dbraw/zinc/20/30/05/389203005.db2.gz	XJTYOEJIKVMSHZ-IQJOONFLSA-N	-1	1	289.740	0.633	40	0		CCABMM
COC(=O)c1cc([N-]S(C)(=O)=O)cc(C(=O)OC)c1	ZINC000005260050	170080995	/nfs/dbraw/zinc/08/09/95/170080995.db2.gz	CHBVZDUFFACVES-UHFFFAOYSA-N	-1	1	287.293	0.631	40	0		CCABMM
Cc1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)[O-])o1	ZINC000020249841	171102685	/nfs/dbraw/zinc/10/26/85/171102685.db2.gz	NNXFSEIWBFMYDW-SECBINFHSA-N	-1	1	263.253	0.737	40	0		CCABMM
CCCS(=O)(=O)[N-]c1cc(C(N)=O)ccc1OC	ZINC000045929234	175387002	/nfs/dbraw/zinc/38/70/02/175387002.db2.gz	UZZKIPCVAVNQSE-UHFFFAOYSA-N	-1	1	272.326	0.946	40	0		CCABMM
Cc1cc(N2CCOCC2)nc(N(C)CC(=O)[O-])n1	ZINC000217509869	581714093	/nfs/dbraw/zinc/71/40/93/581714093.db2.gz	NXOWMYNMVKMSBA-UHFFFAOYSA-N	-1	1	266.301	0.142	40	0		CCABMM
CC(C)c1n[nH]c(NC(=O)c2cnc(C(=O)[O-])cn2)n1	ZINC001548453730	962913097	/nfs/dbraw/zinc/91/30/97/962913097.db2.gz	ZRPYIOGBXFGMSS-UHFFFAOYSA-N	-1	1	276.256	0.669	40	0		CCABMM
CC(C)c1nc(NC(=O)c2cnc(C(=O)[O-])cn2)n[nH]1	ZINC001548453730	962913107	/nfs/dbraw/zinc/91/31/07/962913107.db2.gz	ZRPYIOGBXFGMSS-UHFFFAOYSA-N	-1	1	276.256	0.669	40	0		CCABMM
Cc1cc(=O)[n-]c([C@@H]2CN(Cc3cc[nH]n3)CCO2)n1	ZINC000257210814	190011930	/nfs/dbraw/zinc/01/19/30/190011930.db2.gz	BWHYMZXLYRAKNF-NSHDSACASA-N	-1	1	275.312	0.787	40	0		CCABMM
CCOCC(=O)N1CCO[C@@H](c2nc(C)cc(=O)[n-]2)C1	ZINC000257311402	190031873	/nfs/dbraw/zinc/03/18/73/190031873.db2.gz	UJGVKBFAZDFZAC-SNVBAGLBSA-N	-1	1	281.312	0.427	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)C(=O)[O-]	ZINC000252515645	389265239	/nfs/dbraw/zinc/26/52/39/389265239.db2.gz	MJMSROPJBIXBPJ-FXPVBKGRSA-N	-1	1	289.740	0.633	40	0		CCABMM
CCOC(=O)c1cnc(NC[C@@H]2CCCO2)[n-]c1=O	ZINC000020636483	171268565	/nfs/dbraw/zinc/26/85/65/171268565.db2.gz	OLGRZWBEDTUWES-QMMMGPOBSA-N	-1	1	267.285	0.538	40	0		CCABMM
CC(=O)N1CCN([C@@H](C(=O)[O-])c2ccccc2)CC1	ZINC000011823867	278043920	/nfs/dbraw/zinc/04/39/20/278043920.db2.gz	QFLKXCWZTJGQKV-CYBMUJFWSA-N	-1	1	262.309	0.976	40	0		CCABMM
C[C@H](c1nnnn1C)S(=O)(=O)c1ccc([O-])cc1	ZINC000188932493	526193745	/nfs/dbraw/zinc/19/37/45/526193745.db2.gz	NSXNWUYLONOQTK-SSDOTTSWSA-N	-1	1	268.298	0.451	40	0		CCABMM
CC(C)N1CCN(c2ncc(C(=O)[O-])cn2)CC1	ZINC000096511724	136520998	/nfs/dbraw/zinc/52/09/98/136520998.db2.gz	YGDLCHDQQXEHMP-UHFFFAOYSA-N	-1	1	250.302	0.705	40	0		CCABMM
CN1CCC[C@@H]1C(=O)c1oc(CO)cc(=O)c1[O-]	ZINC000032067406	348129561	/nfs/dbraw/zinc/12/95/61/348129561.db2.gz	AWLUALCNSOXMGY-MRVPVSSYSA-N	-1	1	253.254	0.115	40	0		CCABMM
CSc1nc(C)c(CN2CCOCC2)c(=O)[n-]1	ZINC000062701951	348669249	/nfs/dbraw/zinc/66/92/49/348669249.db2.gz	GXSFPQGQPOTVOD-UHFFFAOYSA-N	-1	1	255.343	0.632	40	0		CCABMM
CCOC(=O)CC[C@@H](NC(=O)C(F)(F)F)C(=O)[O-]	ZINC000064220302	348697699	/nfs/dbraw/zinc/69/76/99/348697699.db2.gz	IDMCTYMYNALGRM-RXMQYKEDSA-N	-1	1	271.191	0.461	40	0		CCABMM
CS(=O)(=O)c1cn[n-]c1[C@H]1COCCN1C(=O)C1CC1	ZINC000257253267	352551889	/nfs/dbraw/zinc/55/18/89/352551889.db2.gz	JYEVEOWKXOLFLZ-SECBINFHSA-N	-1	1	299.352	0.123	40	0		CCABMM
CS(=O)(=O)c1c[n-]nc1[C@H]1COCCN1C(=O)C1CC1	ZINC000257253267	352551893	/nfs/dbraw/zinc/55/18/93/352551893.db2.gz	JYEVEOWKXOLFLZ-SECBINFHSA-N	-1	1	299.352	0.123	40	0		CCABMM
O=C([O-])CN1Cc2n[nH]c(COc3ccccn3)c2C1	ZINC000096260242	389057768	/nfs/dbraw/zinc/05/77/68/389057768.db2.gz	NSCXKUSUSHEHSU-UHFFFAOYSA-N	-1	1	274.280	0.784	40	0		CCABMM
CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)C(=O)[O-])cc1	ZINC000242495201	389202194	/nfs/dbraw/zinc/20/21/94/389202194.db2.gz	FZMZECCPMXHUAZ-MDZLAQPJSA-N	-1	1	283.349	0.542	40	0		CCABMM
C[C@H](N)C(=O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000521825125	333191155	/nfs/dbraw/zinc/19/11/55/333191155.db2.gz	JSZTUHUBFAKSMW-ONGXEEELSA-N	-1	1	278.308	0.105	40	0		CCABMM
C[N-]S(=O)(=O)c1ncn(C)c1Br	ZINC000218815876	351961577	/nfs/dbraw/zinc/96/15/77/351961577.db2.gz	BBDAOYBHQPIHLG-UHFFFAOYSA-N	-1	1	254.109	0.091	40	0		CCABMM
CS(=O)(=O)c1cn[n-]c1[C@@H]1CCCCN1CCO	ZINC000257264832	352551947	/nfs/dbraw/zinc/55/19/47/352551947.db2.gz	LWDOAAPKFVGSCY-VIFPVBQESA-N	-1	1	273.358	0.333	40	0		CCABMM
CS(=O)(=O)c1c[n-]nc1[C@@H]1CCCCN1CCO	ZINC000257264832	352551950	/nfs/dbraw/zinc/55/19/50/352551950.db2.gz	LWDOAAPKFVGSCY-VIFPVBQESA-N	-1	1	273.358	0.333	40	0		CCABMM
O=c1[nH]cccc1S(=O)(=O)[N-]Cc1ccco1	ZINC000096511714	389062702	/nfs/dbraw/zinc/06/27/02/389062702.db2.gz	SBPGPNRRMDXTIL-UHFFFAOYSA-N	-1	1	254.267	0.446	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(N)C(=O)[O-]	ZINC000242592178	389202208	/nfs/dbraw/zinc/20/22/08/389202208.db2.gz	OLBFCRMJUGVDBM-DMDPSCGWSA-N	-1	1	299.348	0.378	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)C(=O)[O-]	ZINC000252515646	389265149	/nfs/dbraw/zinc/26/51/49/389265149.db2.gz	MJMSROPJBIXBPJ-IQJOONFLSA-N	-1	1	289.740	0.633	40	0		CCABMM
COc1cc2c(=O)ccn(Cc3nn[n-]n3)c2cc1OC	ZINC000062718740	522988658	/nfs/dbraw/zinc/98/86/58/522988658.db2.gz	CYEUOWBQWHNYFV-UHFFFAOYSA-N	-1	1	287.279	0.580	40	0		CCABMM
O=C([O-])COc1ccccc1/C=C1\NC(=O)NC1=O	ZINC000002772575	347972277	/nfs/dbraw/zinc/97/22/77/347972277.db2.gz	BTFWIOHGJRJUKC-YVMONPNESA-N	-1	1	262.221	0.330	40	0		CCABMM
CCCC(=O)N[C@]([O-])(C(=O)OCC)C(F)(F)F	ZINC000003138014	347978092	/nfs/dbraw/zinc/97/80/92/347978092.db2.gz	SRWJCYPEXYCHCF-QMMMGPOBSA-N	-1	1	257.208	0.717	40	0		CCABMM
CCCc1c(COC)nc(N2CCN(C=O)CC2)[n-]c1=O	ZINC000022448516	348082488	/nfs/dbraw/zinc/08/24/88/348082488.db2.gz	PWCCWJUYVOQPGV-UHFFFAOYSA-N	-1	1	294.355	0.147	40	0		CCABMM
CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218087332	351954350	/nfs/dbraw/zinc/95/43/50/351954350.db2.gz	OLBFCRMJUGVDBM-MDZLAQPJSA-N	-1	1	299.348	0.378	40	0		CCABMM
O=C(c1cncc([O-])c1)N1CC(=O)N(CC2CC2)C1	ZINC000279100122	194283612	/nfs/dbraw/zinc/28/36/12/194283612.db2.gz	COZOFSQPRCBUAN-UHFFFAOYSA-N	-1	1	261.281	0.439	40	0		CCABMM
O=c1[n-]c(=S)c2c(n1N1CCOCC1)CCC2	ZINC000000033572	347936519	/nfs/dbraw/zinc/93/65/19/347936519.db2.gz	ICPWWMXXXGZXQW-UHFFFAOYSA-N	-1	1	253.327	0.363	40	0		CCABMM
C[C@@H](CN1CCN(CC(F)(F)F)CC1)C(=O)[O-]	ZINC000061941659	348661370	/nfs/dbraw/zinc/66/13/70/348661370.db2.gz	NKHCPTROYZNAMO-QMMMGPOBSA-N	-1	1	254.252	0.887	40	0		CCABMM
Cc1ccc(S(=O)(=O)[C@H]2C[C@]2(N)C(=O)[O-])cc1	ZINC000217992235	351952314	/nfs/dbraw/zinc/95/23/14/351952314.db2.gz	MENMMGLXEVONCU-GXSJLCMTSA-N	-1	1	255.295	0.323	40	0		CCABMM
CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C(=O)[O-]	ZINC000218525347	351959077	/nfs/dbraw/zinc/95/90/77/351959077.db2.gz	XJTYOEJIKVMSHZ-QXEWZRGKSA-N	-1	1	289.740	0.633	40	0		CCABMM
Cc1cc(=O)[n-]c([C@@H]2CN(Cc3nccn3C)CCO2)n1	ZINC000257251559	190020055	/nfs/dbraw/zinc/02/00/55/190020055.db2.gz	JRGAXZKXVWQORN-NSHDSACASA-N	-1	1	289.339	0.798	40	0		CCABMM
COCCN1CCO[C@H](c2nc(C)cc(=O)[n-]2)C1	ZINC000257315732	190033005	/nfs/dbraw/zinc/03/30/05/190033005.db2.gz	VCNZQNTVSCZSIB-JTQLQIEISA-N	-1	1	253.302	0.510	40	0		CCABMM
COCC(=O)N1CCO[C@H](c2nc(C)cc(=O)[n-]2)C1	ZINC000257341421	190036798	/nfs/dbraw/zinc/03/67/98/190036798.db2.gz	ZKFDTIPFPVXDLT-VIFPVBQESA-N	-1	1	267.285	0.037	40	0		CCABMM
CC(=O)[N-]C1=NN(C(C)=O)[C@](C)(c2ccccc2)[S@]1=O	ZINC000005602248	278086825	/nfs/dbraw/zinc/08/68/25/278086825.db2.gz	ZRMMEMKMDKEFLL-RBZFPXEDSA-N	-1	1	293.348	0.877	40	0		CCABMM
CC(=O)[N-]C1=NN(C(C)=O)[C@](C)(c2ccccc2)[S@@]1=O	ZINC000005602249	278086962	/nfs/dbraw/zinc/08/69/62/278086962.db2.gz	ZRMMEMKMDKEFLL-RNODOKPDSA-N	-1	1	293.348	0.877	40	0		CCABMM
N[C@@]1(C(=O)[O-])C[C@H]1S(=O)(=O)c1ccc(Cl)cc1	ZINC000218003757	303477207	/nfs/dbraw/zinc/47/72/07/303477207.db2.gz	AGLJVKUFPAMEFM-SCZZXKLOSA-N	-1	1	275.713	0.668	40	0		CCABMM
CCn1cnc(C[C@H](NC(=O)C(F)(F)F)C(=O)[O-])c1	ZINC000001563833	347956463	/nfs/dbraw/zinc/95/64/63/347956463.db2.gz	GXKJVMQRGZWHFO-ZETCQYMHSA-N	-1	1	279.218	0.577	40	0		CCABMM
COc1ccc(C(=O)[C@H](N)CC(=O)[O-])c(OC)c1	ZINC000016697788	348050083	/nfs/dbraw/zinc/05/00/83/348050083.db2.gz	NYDOZLVLASCQRQ-SECBINFHSA-N	-1	1	253.254	0.689	40	0		CCABMM
CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)C(=O)[O-]	ZINC000218525196	351959290	/nfs/dbraw/zinc/95/92/90/351959290.db2.gz	XJTYOEJIKVMSHZ-YWVKMMECSA-N	-1	1	289.740	0.633	40	0		CCABMM
CS(=O)(=O)c1c[n-]nc1[C@@H]1CCN(C(=O)CC2CC2)C1	ZINC000257254006	190020859	/nfs/dbraw/zinc/02/08/59/190020859.db2.gz	KBEVXTTVLDZWIM-SNVBAGLBSA-N	-1	1	297.380	0.929	40	0		CCABMM
CS(=O)(=O)c1cn[n-]c1[C@@H]1CCN(C(=O)CC2CC2)C1	ZINC000257254006	190020860	/nfs/dbraw/zinc/02/08/60/190020860.db2.gz	KBEVXTTVLDZWIM-SNVBAGLBSA-N	-1	1	297.380	0.929	40	0		CCABMM
Cc1cc(=O)[n-]c(SCC(=O)NC[C@@H]2CCCO2)n1	ZINC000012312308	526119024	/nfs/dbraw/zinc/11/90/24/526119024.db2.gz	PMCCASHKBXNXPX-VIFPVBQESA-N	-1	1	283.353	0.466	40	0		CCABMM
CCOC(=O)CCCSc1nc(N)cc(=O)[n-]1	ZINC000036644130	348168644	/nfs/dbraw/zinc/16/86/44/348168644.db2.gz	GUNVUDQEDMEHKP-UHFFFAOYSA-N	-1	1	257.315	0.788	40	0		CCABMM
CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(N)C(=O)[O-]	ZINC000218603593	351959777	/nfs/dbraw/zinc/95/97/77/351959777.db2.gz	GXVJYWFLFXCNEP-QXEWZRGKSA-N	-1	1	273.285	0.118	40	0		CCABMM
CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C(=O)[O-])cc1	ZINC000218562318	351960249	/nfs/dbraw/zinc/96/02/49/351960249.db2.gz	FZMZECCPMXHUAZ-NQBHXWOUSA-N	-1	1	283.349	0.542	40	0		CCABMM
COC(=O)c1c(N)[nH]c(=O)c(Br)c1[O-]	ZINC000257197519	352552324	/nfs/dbraw/zinc/55/23/24/352552324.db2.gz	BWWFUTPQCMFSRQ-UHFFFAOYSA-N	-1	1	263.047	0.624	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)C(=O)[O-]	ZINC000252515079	256689405	/nfs/dbraw/zinc/68/94/05/256689405.db2.gz	GXVJYWFLFXCNEP-FXPVBKGRSA-N	-1	1	273.285	0.118	40	0		CCABMM
Cc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[n-]c1=S	ZINC000004880281	170035694	/nfs/dbraw/zinc/03/56/94/170035694.db2.gz	AVKSPBJBGGHUMW-GJMOJQLCSA-N	-1	1	258.299	0.267	40	0		CCABMM
Cc1ccc(S(=O)(=O)[N-]C(=O)c2nnc[nH]2)cc1	ZINC000006205002	170182679	/nfs/dbraw/zinc/18/26/79/170182679.db2.gz	BTDLBLFNZSZLER-UHFFFAOYSA-N	-1	1	266.282	0.232	40	0		CCABMM
Cc1ccc(S(=O)(=O)[N-]C(=O)c2ncn[nH]2)cc1	ZINC000006205002	170182680	/nfs/dbraw/zinc/18/26/80/170182680.db2.gz	BTDLBLFNZSZLER-UHFFFAOYSA-N	-1	1	266.282	0.232	40	0		CCABMM
O=c1[nH]c(=S)[nH]c([O-])c1Cc1ccc2c(c1)OCO2	ZINC000001711259	347961491	/nfs/dbraw/zinc/96/14/91/347961491.db2.gz	CDUVDRZVVZPWRX-UHFFFAOYSA-N	-1	1	278.289	0.105	40	0		CCABMM
O=C1N[C@]([O-])(C(F)(F)F)C(=O)N[C@@H]1Cc1ccccc1	ZINC000002503859	347968093	/nfs/dbraw/zinc/96/80/93/347968093.db2.gz	KHNVHJPJQJIRRS-LDYMZIIASA-N	-1	1	288.225	0.095	40	0		CCABMM
C[C@@H]1Cc2cc(C=C3C(=O)[N-]C(=S)NC3=O)ccc2O1	ZINC000010298689	348014649	/nfs/dbraw/zinc/01/46/49/348014649.db2.gz	OJOXSIPJNSKUNO-SSDOTTSWSA-N	-1	1	288.328	0.924	40	0		CCABMM
CN1CCN(C(=O)CSc2nccc(=O)[n-]2)CC1	ZINC000032521364	348134508	/nfs/dbraw/zinc/13/45/08/348134508.db2.gz	YBRBPKKYRDEKLN-UHFFFAOYSA-N	-1	1	268.342	0.048	40	0		CCABMM
Cc1cc(=O)[n-]c(S[C@@H]2CCS(=O)(=O)C2)n1	ZINC000217341502	351946951	/nfs/dbraw/zinc/94/69/51/351946951.db2.gz	RQPIYPXGJKEWOZ-SSDOTTSWSA-N	-1	1	260.340	0.358	40	0		CCABMM
CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C(=O)[O-])cc1	ZINC000218562242	351959755	/nfs/dbraw/zinc/95/97/55/351959755.db2.gz	FZMZECCPMXHUAZ-GMXVVIOVSA-N	-1	1	283.349	0.542	40	0		CCABMM
CCOC(=O)[C@H](CC)C1(CC)C(=O)[N-]C(=O)NC1=O	ZINC000001596680	388754725	/nfs/dbraw/zinc/75/47/25/388754725.db2.gz	VYXWLHFPMWRMKP-ZETCQYMHSA-N	-1	1	270.285	0.338	40	0		CCABMM
COc1cc(/C=C2/NC(=S)[N-]C2=O)ccc1O	ZINC000016195988	348044791	/nfs/dbraw/zinc/04/47/91/348044791.db2.gz	KLXSKUUJNRMADB-QPJJXVBHSA-N	-1	1	250.279	0.746	40	0		CCABMM
CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218595477	351959993	/nfs/dbraw/zinc/95/99/93/351959993.db2.gz	PHVWBXUKFDLYLZ-QXEWZRGKSA-N	-1	1	273.285	0.118	40	0		CCABMM
CCS(=O)(=O)N1CCO[C@@H](c2nc(C)cc(=O)[n-]2)C1	ZINC000257277143	190025405	/nfs/dbraw/zinc/02/54/05/190025405.db2.gz	NWPRUFKWUZLVIF-SECBINFHSA-N	-1	1	287.341	0.214	40	0		CCABMM
COc1ccc2c(c1OC)C(=O)N(c1nn[n-]n1)C2=O	ZINC000071784881	388958790	/nfs/dbraw/zinc/95/87/90/388958790.db2.gz	OHULBXFJVDLLIP-UHFFFAOYSA-N	-1	1	275.224	0.018	40	0		CCABMM
CS(=O)(=O)c1nc(NCc2ccccc2)n[n-]1	ZINC000022116053	171353530	/nfs/dbraw/zinc/35/35/30/171353530.db2.gz	WFQFBJXPKGBRRO-UHFFFAOYSA-N	-1	1	252.299	0.820	40	0		CCABMM
CS(=O)(=O)c1n[n-]c(NCc2ccccc2)n1	ZINC000022116053	171353531	/nfs/dbraw/zinc/35/35/31/171353531.db2.gz	WFQFBJXPKGBRRO-UHFFFAOYSA-N	-1	1	252.299	0.820	40	0		CCABMM
O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)C1=Nc2cccnc2C1	ZINC000334163740	206123911	/nfs/dbraw/zinc/12/39/11/206123911.db2.gz	VWXWICSXKBWBCY-LBPRGKRZSA-N	-1	1	299.290	0.245	40	0		CCABMM
Cc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])o1	ZINC000020249839	171102446	/nfs/dbraw/zinc/10/24/46/171102446.db2.gz	NNXFSEIWBFMYDW-VIFPVBQESA-N	-1	1	263.253	0.737	40	0		CCABMM
COc1cccc2c(=O)cc(C)n(Cc3nn[n-]n3)c12	ZINC000040175748	174201901	/nfs/dbraw/zinc/20/19/01/174201901.db2.gz	ZBSXBIVYOHOIMO-UHFFFAOYSA-N	-1	1	271.280	0.880	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218522532	351959024	/nfs/dbraw/zinc/95/90/24/351959024.db2.gz	QSYZRGCBUDMZIR-LOWVWBTDSA-N	-1	1	283.349	0.678	40	0		CCABMM
CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218595311	351960339	/nfs/dbraw/zinc/96/03/39/351960339.db2.gz	PHVWBXUKFDLYLZ-YWVKMMECSA-N	-1	1	273.285	0.118	40	0		CCABMM
O=C([O-])[C@H]([C@@H]1NCCS1)N1C(=O)c2ccccc2C1=O	ZINC000001707358	304174051	/nfs/dbraw/zinc/17/40/51/304174051.db2.gz	QNFIQGFJXILBFE-VHSXEESVSA-N	-1	1	292.316	0.398	40	0	in-vitro	CCABMM
O=C([O-])[C@@H]1Cc2nc[nH]c2[C@@H](c2ccc3c(c2)OCO3)N1	ZINC000005067421	388761073	/nfs/dbraw/zinc/76/10/73/388761073.db2.gz	PIUONSSETPGSLY-JOYOIKCWSA-N	-1	1	287.275	0.827	40	0		CCABMM
CCOC(=O)C1=NNC(=C([O-])c2ccc(OC)cc2)C1=O	ZINC000100921461	349659946	/nfs/dbraw/zinc/65/99/46/349659946.db2.gz	SFVBBNDQWVGMFB-SNVBAGLBSA-N	-1	1	290.275	0.338	40	0		CCABMM
CCOC(=O)c1[nH]nc(C(=O)c2ccc(OC)cc2)c1[O-]	ZINC000100921461	349659949	/nfs/dbraw/zinc/65/99/49/349659949.db2.gz	SFVBBNDQWVGMFB-SNVBAGLBSA-N	-1	1	290.275	0.338	40	0		CCABMM
C[C@H]1CN2C(=O)[C@@]1(c1ccccc1)C(=O)[N-]C2=S	ZINC000006481403	397372142	/nfs/dbraw/zinc/37/21/42/397372142.db2.gz	ACMNNIWXLNGAFV-SDBXPKJASA-N	-1	1	260.318	0.817	40	0		CCABMM
COC(=O)C[C@]1(C(=O)OC)[N-]c2ccccc2C(=O)O1	ZINC000001734559	347961827	/nfs/dbraw/zinc/96/18/27/347961827.db2.gz	BOYVOXXOEAREBW-ZDUSSCGKSA-N	-1	1	279.248	0.701	40	0		CCABMM
COc1ccc(C(=O)[C@@H](N)CC(=O)[O-])c(OC)c1	ZINC000016697786	348049846	/nfs/dbraw/zinc/04/98/46/348049846.db2.gz	NYDOZLVLASCQRQ-VIFPVBQESA-N	-1	1	253.254	0.689	40	0		CCABMM
CCCCc1c([O-])nc(NCCC[C@H]([NH3+])C(=O)[O-])[nH]c1=O	ZINC000016951302	348051086	/nfs/dbraw/zinc/05/10/86/348051086.db2.gz	PCWHQTKECHRQCQ-VIFPVBQESA-N	-1	1	298.343	0.422	40	0		CCABMM
CN1CCN(C(=O)c2cc([O-])c3c(=O)cccc-3o2)CC1	ZINC000053257512	348524027	/nfs/dbraw/zinc/52/40/27/348524027.db2.gz	IQWFMMMDLDKSJG-UHFFFAOYSA-N	-1	1	288.303	0.886	40	0		CCABMM
CN1CCN(C(=O)c2cc(=O)c3c([O-])cccc3o2)CC1	ZINC000053257512	348524028	/nfs/dbraw/zinc/52/40/28/348524028.db2.gz	IQWFMMMDLDKSJG-UHFFFAOYSA-N	-1	1	288.303	0.886	40	0		CCABMM
Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C(=O)[O-])cc1	ZINC000218477640	351958935	/nfs/dbraw/zinc/95/89/35/351958935.db2.gz	ABIDVKMXYZHMTB-CKYFFXLPSA-N	-1	1	269.322	0.288	40	0		CCABMM
Cc1cc(=O)n(-c2ccc(S(=O)(=O)CCO)cc2)[n-]1	ZINC000005457905	170100855	/nfs/dbraw/zinc/10/08/55/170100855.db2.gz	HYQYPARBQHUKAB-UHFFFAOYSA-N	-1	1	282.321	0.565	40	0		CCABMM
Nc1[nH]c(=S)[n-]c(=O)c1NS(=O)(=O)c1ccccc1	ZINC000008651770	170344005	/nfs/dbraw/zinc/34/40/05/170344005.db2.gz	DVTIXOHXBHIQMV-UHFFFAOYSA-N	-1	1	298.349	0.854	40	0		CCABMM
CCS(=O)(=O)[N-]c1cc(C(N)=O)ccc1OC	ZINC000045929144	175387064	/nfs/dbraw/zinc/38/70/64/175387064.db2.gz	PNHYNYUKOMQZPI-UHFFFAOYSA-N	-1	1	258.299	0.556	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218530314	295550327	/nfs/dbraw/zinc/55/03/27/295550327.db2.gz	MJMSROPJBIXBPJ-KKZNHRDASA-N	-1	1	289.740	0.633	40	0		CCABMM
C[C@H](CN1CCN(CC(F)(F)F)CC1)C(=O)[O-]	ZINC000061941660	348661495	/nfs/dbraw/zinc/66/14/95/348661495.db2.gz	NKHCPTROYZNAMO-MRVPVSSYSA-N	-1	1	254.252	0.887	40	0		CCABMM
Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C(=O)[O-])cc1	ZINC000218477716	351959066	/nfs/dbraw/zinc/95/90/66/351959066.db2.gz	ABIDVKMXYZHMTB-HOSYDEDBSA-N	-1	1	269.322	0.288	40	0		CCABMM
CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C(=O)[O-])cc1	ZINC000218562392	351960207	/nfs/dbraw/zinc/96/02/07/351960207.db2.gz	FZMZECCPMXHUAZ-DMDPSCGWSA-N	-1	1	283.349	0.542	40	0		CCABMM
CCC[C@@H](C)C1(C[C@@H](C)O)C(=O)[N-]C(=O)NC1=O	ZINC000001565291	347955758	/nfs/dbraw/zinc/95/57/58/347955758.db2.gz	LEAROGYCWPDCOS-HTQZYQBOSA-N	-1	1	256.302	0.546	40	0		CCABMM
COc1cc(OC)c(C(=O)[C@@H](N)CC(=O)[O-])c(OC)c1	ZINC000016698361	348050312	/nfs/dbraw/zinc/05/03/12/348050312.db2.gz	RVHCZLMCQTZLKM-QMMMGPOBSA-N	-1	1	283.280	0.697	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)C(=O)[O-]	ZINC000218525112	351959142	/nfs/dbraw/zinc/95/91/42/351959142.db2.gz	XJTYOEJIKVMSHZ-KKZNHRDASA-N	-1	1	289.740	0.633	40	0		CCABMM
Cc1cc(=O)[n-]c([C@H]2CN(c3cnccn3)CCO2)n1	ZINC000257254346	352551605	/nfs/dbraw/zinc/55/16/05/352551605.db2.gz	KCRMGKRLQURZTE-SNVBAGLBSA-N	-1	1	273.296	0.859	40	0		CCABMM
C/C=c1/[n-]c(=O)/c(=C/c2ccc(Cl)cc2)[nH]c1=O	ZINC000017108904	388790278	/nfs/dbraw/zinc/79/02/78/388790278.db2.gz	KBGSYULESPNNHJ-UGHYFMDNSA-N	-1	1	262.696	0.346	40	0		CCABMM
CCN1CCN(c2ncc(C(=O)[O-])c(C)n2)CC1	ZINC000011729832	134677864	/nfs/dbraw/zinc/67/78/64/134677864.db2.gz	JNBHQHOWCGUKAX-UHFFFAOYSA-N	-1	1	250.302	0.625	40	0		CCABMM
C[C@@H]1CN2C(=O)[C@@]1(c1ccccc1)C(=O)[N-]C2=S	ZINC000006437916	278819766	/nfs/dbraw/zinc/81/97/66/278819766.db2.gz	ACMNNIWXLNGAFV-OQPBUACISA-N	-1	1	260.318	0.817	40	0		CCABMM
Cc1ccc(S(=O)(=O)[C@@H]2C[C@@]2(N)C(=O)[O-])cc1	ZINC000217992016	301699445	/nfs/dbraw/zinc/69/94/45/301699445.db2.gz	MENMMGLXEVONCU-KOLCDFICSA-N	-1	1	255.295	0.323	40	0		CCABMM
CCOCCN1CCO[C@H](c2nc(C)cc(=O)[n-]2)C1	ZINC000257305886	190031338	/nfs/dbraw/zinc/03/13/38/190031338.db2.gz	SRYKCXNUMUWNJS-NSHDSACASA-N	-1	1	267.329	0.900	40	0		CCABMM
COCC(=O)N1CCO[C@@H](c2nc(C)cc(=O)[n-]2)C1	ZINC000257341420	190037283	/nfs/dbraw/zinc/03/72/83/190037283.db2.gz	ZKFDTIPFPVXDLT-SECBINFHSA-N	-1	1	267.285	0.037	40	0		CCABMM
Nc1ncnc2c1ncn2CC1(OC[P@](=O)([O-])O)CC1	ZINC000026728085	388823190	/nfs/dbraw/zinc/82/31/90/388823190.db2.gz	KVKDQCZZONJMEE-UHFFFAOYSA-N	-1	1	299.227	0.093	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(N)C(=O)[O-]	ZINC000242648339	389202878	/nfs/dbraw/zinc/20/28/78/389202878.db2.gz	QSYZRGCBUDMZIR-NQBHXWOUSA-N	-1	1	283.349	0.678	40	0		CCABMM
CCOC(=O)c1cnc(NC[C@H]2CCCO2)[n-]c1=O	ZINC000020636486	171268643	/nfs/dbraw/zinc/26/86/43/171268643.db2.gz	OLGRZWBEDTUWES-MRVPVSSYSA-N	-1	1	267.285	0.538	40	0		CCABMM
Cc1cccc(N2CCC3(CC2)C(=O)[N-]C(=O)NC3=O)c1	ZINC000001705173	281226025	/nfs/dbraw/zinc/22/60/25/281226025.db2.gz	MADHPDAHGXLFKB-UHFFFAOYSA-N	-1	1	287.319	0.948	40	0		CCABMM
CCOC(OCC)c1cc(=O)[n-]c(NC(C)=O)n1	ZINC000018180321	348056406	/nfs/dbraw/zinc/05/64/06/348056406.db2.gz	CHYNEZDTWYCBFT-UHFFFAOYSA-N	-1	1	255.274	0.800	40	0		CCABMM
O=C([O-])CNc1nc(NC[C@H]2CCCO2)cc(C2CC2)n1	ZINC000328967591	202133826	/nfs/dbraw/zinc/13/38/26/202133826.db2.gz	CVYZFNYURPHVKA-SNVBAGLBSA-N	-1	1	292.339	0.285	40	0		CCABMM
CN1CCN(c2ccncc2S(=O)(=O)[O-])CC1	ZINC000072210686	388960583	/nfs/dbraw/zinc/96/05/83/388960583.db2.gz	DNFUEJVJLCENRE-UHFFFAOYSA-N	-1	1	257.315	0.080	40	0		CCABMM
Cc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[n-]c1=S	ZINC000004880279	170035685	/nfs/dbraw/zinc/03/56/85/170035685.db2.gz	AVKSPBJBGGHUMW-BIIVOSGPSA-N	-1	1	258.299	0.267	40	0		CCABMM
COC(=O)c1cnc2c(c1)CCN(CC(=O)[O-])C2	ZINC000035270092	172091607	/nfs/dbraw/zinc/09/16/07/172091607.db2.gz	FXHOVLJWBZYEEP-UHFFFAOYSA-N	-1	1	250.254	0.311	40	0		CCABMM
CCN1C(=O)/C(=C/c2ccco2)C(=O)[N-]C1=S	ZINC000000555514	347950110	/nfs/dbraw/zinc/95/01/10/347950110.db2.gz	UJEMMKMHTAVUDC-SOFGYWHQSA-N	-1	1	250.279	0.926	40	0		CCABMM
CCC[C@@H](NCC[NH2+][C@H](CCC)C(=O)[O-])C(=O)[O-]	ZINC000019366197	348059573	/nfs/dbraw/zinc/05/95/73/348059573.db2.gz	VPFGDOWWZITAAI-NXEZZACHSA-N	-1	1	260.334	0.672	40	0		CCABMM
CO[C@@]1(Cc2ccccc2)C(=O)[N-]C(=S)NC1=O	ZINC000005606862	388763934	/nfs/dbraw/zinc/76/39/34/388763934.db2.gz	VZESKGMZKLUAAE-UHFFFAOYSA-N	-1	1	264.306	0.557	40	0		CCABMM
CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218522613	130769286	/nfs/dbraw/zinc/76/92/86/130769286.db2.gz	QSYZRGCBUDMZIR-GVXVVHGQSA-N	-1	1	283.349	0.678	40	0		CCABMM
CCCn1c([S-])nc2c1n(C)c(=O)n(C)c2=O	ZINC000005807498	278992721	/nfs/dbraw/zinc/99/27/21/278992721.db2.gz	XLCDSXWWBCDGNY-UHFFFAOYSA-N	-1	1	254.315	0.132	40	0		CCABMM
Cc1nc(C)c(S(=O)(=O)[N-]CC(F)(F)CO)s1	ZINC000184291946	526738043	/nfs/dbraw/zinc/73/80/43/526738043.db2.gz	IXBZXUMDUYTMPK-UHFFFAOYSA-N	-1	1	286.325	0.666	40	0		CCABMM
O=C1N[C@@]([O-])(C(F)(F)F)C(=O)N[C@@H]1Cc1ccccc1	ZINC000002503857	347968061	/nfs/dbraw/zinc/96/80/61/347968061.db2.gz	KHNVHJPJQJIRRS-KCJUWKMLSA-N	-1	1	288.225	0.095	40	0		CCABMM
COc1cc(OC)c(C(=O)[C@H](N)CC(=O)[O-])c(OC)c1	ZINC000016698363	348050260	/nfs/dbraw/zinc/05/02/60/348050260.db2.gz	RVHCZLMCQTZLKM-MRVPVSSYSA-N	-1	1	283.280	0.697	40	0		CCABMM
O=C([O-])c1ccc2c(=O)n(CCO)c(=S)[nH]c2c1	ZINC000015424398	388789277	/nfs/dbraw/zinc/78/92/77/388789277.db2.gz	RZWWIEFHURKFKS-UHFFFAOYSA-N	-1	1	266.278	0.750	40	0		CCABMM
CC(C)/C=c1/[n-]c(=O)/c(=C/c2ccccc2)[nH]c1=O	ZINC000055301533	388931424	/nfs/dbraw/zinc/93/14/24/388931424.db2.gz	LCIIOYPBHIZBOD-UQXQTEIVSA-N	-1	1	256.305	0.329	40	0		CCABMM
Cc1cc(=O)[n-]c(SCC(=O)N2CCN(C)CC2)n1	ZINC000005277112	170082068	/nfs/dbraw/zinc/08/20/68/170082068.db2.gz	ZUHVQDYCIIKMQR-UHFFFAOYSA-N	-1	1	282.369	0.357	40	0		CCABMM
COc1ccc(NS(C)(=O)=O)cc1[N-]S(C)(=O)=O	ZINC000006269886	170187284	/nfs/dbraw/zinc/18/72/84/170187284.db2.gz	MGQSQEVJAYNTDR-UHFFFAOYSA-N	-1	1	294.354	0.438	40	0		CCABMM
CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)C(=O)[O-]	ZINC000218626071	351960813	/nfs/dbraw/zinc/96/08/13/351960813.db2.gz	WUCPINORLLIKAH-NHCYSSNCSA-N	-1	1	287.312	0.508	40	0		CCABMM
O=C([O-])COc1ccc(/C=C2/NC(=O)NC2=O)cc1	ZINC000035569153	388837856	/nfs/dbraw/zinc/83/78/56/388837856.db2.gz	DZRMNJAWCUFJFX-WEVVVXLNSA-N	-1	1	262.221	0.330	40	0		CCABMM
CN(C)CC(=O)N1CCC(Cn2cc(C(=O)[O-])cn2)CC1	ZINC000072366197	176380967	/nfs/dbraw/zinc/38/09/67/176380967.db2.gz	VNPIHEWAROPALY-UHFFFAOYSA-N	-1	1	294.355	0.382	40	0		CCABMM
CC(=O)N[C@@H]1CN(Cc2ccccc2C(=O)[O-])C[C@H]1O	ZINC000257218609	278150564	/nfs/dbraw/zinc/15/05/64/278150564.db2.gz	DDUFHXWPJGTSBC-CHWSQXEVSA-N	-1	1	278.308	0.066	40	0		CCABMM
CCNc1nc(NCC)[n-]c(=NNC(=S)NC)n1	ZINC000073667124	639091266	/nfs/dbraw/zinc/09/12/66/639091266.db2.gz	CQHYSUWAGMCERQ-UHFFFAOYSA-N	-1	1	270.366	0.156	40	0		CCABMM
CC(C)/C=c1/[n-]c(=O)/c(=C/c2ccccc2Cl)[nH]c1=O	ZINC000005632705	348002710	/nfs/dbraw/zinc/00/27/10/348002710.db2.gz	JZNYRDPNJNEPSR-GUFPOKFQSA-N	-1	1	290.750	0.982	40	0		CCABMM
CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)C(=O)[O-])cc1	ZINC000218600984	351960096	/nfs/dbraw/zinc/96/00/96/351960096.db2.gz	FZYGAOKWAWJVEE-OUCADQQQSA-N	-1	1	297.376	0.932	40	0		CCABMM
CSc1ncc(CN[C@H](C)[P@](=O)([O-])O)cn1	ZINC000218773428	351962010	/nfs/dbraw/zinc/96/20/10/351962010.db2.gz	WBLPSIZLZRXHNY-LURJTMIESA-N	-1	1	263.259	0.812	40	0		CCABMM
COC1=CC=C2Nc3nc(N)[n-]c(=O)c3S[C@H]2N1	ZINC000009668014	284755534	/nfs/dbraw/zinc/75/55/34/284755534.db2.gz	DIWCYULTZUZEET-SECBINFHSA-N	-1	1	265.298	0.171	40	0		CCABMM
O=C1CSC(SCCCS(=O)(=O)[O-])=N1	ZINC000003160908	347978794	/nfs/dbraw/zinc/97/87/94/347978794.db2.gz	NXOXTGYBZPKUCW-UHFFFAOYSA-N	-1	1	255.342	0.627	40	0		CCABMM
CCOC(CNc1cnc(NC(C)=O)[n-]c1=O)OCC	ZINC000018188346	348056344	/nfs/dbraw/zinc/05/63/44/348056344.db2.gz	DXZDCSHGOGNCEI-UHFFFAOYSA-N	-1	1	284.316	0.539	40	0		CCABMM
Cc1cc(=O)[n-]c(S[C@H]2CCS(=O)(=O)C2)n1	ZINC000217341568	351946983	/nfs/dbraw/zinc/94/69/83/351946983.db2.gz	RQPIYPXGJKEWOZ-ZETCQYMHSA-N	-1	1	260.340	0.358	40	0		CCABMM
Cc1cc(=O)[n-]c([C@H]2CN(Cc3nccn3C)CCO2)n1	ZINC000257251558	190019796	/nfs/dbraw/zinc/01/97/96/190019796.db2.gz	JRGAXZKXVWQORN-LLVKDONJSA-N	-1	1	289.339	0.798	40	0		CCABMM
O=C1N[C@]([O-])(C(F)(F)F)C(=O)N[C@H]1Cc1ccccc1	ZINC000002503858	296397715	/nfs/dbraw/zinc/39/77/15/296397715.db2.gz	KHNVHJPJQJIRRS-GZMMTYOYSA-N	-1	1	288.225	0.095	40	0		CCABMM
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(N)C(=O)[O-]	ZINC000242648338	389202841	/nfs/dbraw/zinc/20/28/41/389202841.db2.gz	QSYZRGCBUDMZIR-DMDPSCGWSA-N	-1	1	283.349	0.678	40	0		CCABMM
CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(N)C(=O)[O-]	ZINC000242614812	389202909	/nfs/dbraw/zinc/20/29/09/389202909.db2.gz	PHVWBXUKFDLYLZ-IQJOONFLSA-N	-1	1	273.285	0.118	40	0		CCABMM
Cc1cc(O)cc(=O)n1[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000011851037	301370840	/nfs/dbraw/zinc/37/08/40/301370840.db2.gz	MCFDBBUHFVHWOZ-JTQLQIEISA-N	-1	1	263.253	0.454	40	0		CCABMM