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307732439 491069409 /nfs/dbraw/zinc/06/94/09/491069409.db2.gz PRYGUMLJTFFJTD-UHFFFAOYSA-N -1 3 155.197 1.238 20 30 ADEDHM CC1(C)C[C@@H](CC(=O)N[O-])CCO1 307741400 491069525 /nfs/dbraw/zinc/06/95/25/491069525.db2.gz IVHNFKIGYSSTSA-SSDOTTSWSA-N -1 3 187.239 1.087 20 30 ADEDHM CC1(C)C[C@H](CC(=O)N[O-])CCO1 307741401 491069586 /nfs/dbraw/zinc/06/95/86/491069586.db2.gz IVHNFKIGYSSTSA-ZETCQYMHSA-N -1 3 187.239 1.087 20 30 ADEDHM C[C@H]1C[C@@H]1c1ccc(C(=O)N[O-])o1 307746116 491069778 /nfs/dbraw/zinc/06/97/78/491069778.db2.gz ULJYXXGLDRCTIR-WDSKDSINSA-N -1 3 181.191 1.522 20 30 ADEDHM C[C@@H]1C[C@H]1c1ccc(C(=O)N[O-])o1 307746114 491069832 /nfs/dbraw/zinc/06/98/32/491069832.db2.gz ULJYXXGLDRCTIR-PHDIDXHHSA-N -1 3 181.191 1.522 20 30 ADEDHM C[C@@H]1C[C@@H]1c1ccc(C(=O)N[O-])o1 307746115 491069855 /nfs/dbraw/zinc/06/98/55/491069855.db2.gz ULJYXXGLDRCTIR-RITPCOANSA-N -1 3 181.191 1.522 20 30 ADEDHM C[C@H]1C[C@H]1c1ccc(C(=O)N[O-])o1 307746113 491069861 /nfs/dbraw/zinc/06/98/61/491069861.db2.gz ULJYXXGLDRCTIR-NTSWFWBYSA-N -1 3 181.191 1.522 20 30 ADEDHM C[C@@H](CC(=O)N[O-])c1ccncc1 307748649 491069955 /nfs/dbraw/zinc/06/99/55/491069955.db2.gz CPEPWFBHYSOJFJ-ZETCQYMHSA-N -1 3 180.207 1.081 20 30 ADEDHM C[C@H](CC(=O)N[O-])c1ccncc1 307748648 491070001 /nfs/dbraw/zinc/07/00/01/491070001.db2.gz CPEPWFBHYSOJFJ-SSDOTTSWSA-N -1 3 180.207 1.081 20 30 ADEDHM Cc1nc(C2CC2)sc1C(=O)N[O-] 307750236 491070190 /nfs/dbraw/zinc/07/01/90/491070190.db2.gz JGVIIPCBHYEIGD-UHFFFAOYSA-N -1 3 198.247 1.448 20 30 ADEDHM O=C(CCSC1CCCC1)N[O-] 308080828 491077939 /nfs/dbraw/zinc/07/79/39/491077939.db2.gz ITLCIBYGOYEWAO-UHFFFAOYSA-N -1 3 189.280 1.558 20 30 ADEDHM C=CCCCC(=O)[N-]OCC 307901105 697752876 /nfs/dbraw/zinc/75/28/76/697752876.db2.gz NGGQWKRMVHIQLL-UHFFFAOYSA-N -1 3 157.213 1.410 20 30 ADEDHM C=CCC(F)(F)C(=O)[N-][C@@H](C)C#N 378854470 697790087 /nfs/dbraw/zinc/79/00/87/697790087.db2.gz IXYGKOPPSIGOFO-LURJTMIESA-N -1 3 188.177 1.226 20 30 ADEDHM C#CCCCCC(=O)[N-]OC(C)C 379080307 697797688 /nfs/dbraw/zinc/79/76/88/697797688.db2.gz GEQQSNMKARMREF-UHFFFAOYSA-N -1 3 183.251 1.636 20 30 ADEDHM C=CCSCc1nc(C)cc(=O)[n-]1 379356672 697838093 /nfs/dbraw/zinc/83/80/93/697838093.db2.gz OZCQBLWDLLARQA-UHFFFAOYSA-N -1 3 196.275 1.910 20 30 ADEDHM C#CCO[N-]C(=O)CCC1CCC1 379358328 697839809 /nfs/dbraw/zinc/83/98/09/697839809.db2.gz VATHDHNWFYGYEZ-UHFFFAOYSA-N -1 3 181.235 1.248 20 30 ADEDHM CCON=Cc1cc(F)ccc1[O-] 379377195 697853341 /nfs/dbraw/zinc/85/33/41/697853341.db2.gz WPRIPCDWHMPMOY-UHFFFAOYSA-N -1 3 183.182 1.902 20 30 ADEDHM CC(C)C[C@H](C#N)[N-]C(=O)C(F)F 379391609 697867246 /nfs/dbraw/zinc/86/72/46/697867246.db2.gz PZPNHZLIUFUPKT-ZCFIWIBFSA-N -1 3 190.193 1.306 20 30 ADEDHM CC(C)C[C@@H](C#N)[N-]C(=O)C(F)F 379391608 697867496 /nfs/dbraw/zinc/86/74/96/697867496.db2.gz PZPNHZLIUFUPKT-LURJTMIESA-N -1 3 190.193 1.306 20 30 ADEDHM C#CCO[N-]C(=O)CCCCCC 379398584 697873293 /nfs/dbraw/zinc/87/32/93/697873293.db2.gz WAFKIIGHQVPNII-UHFFFAOYSA-N -1 3 183.251 1.638 20 30 ADEDHM C#CCO[N-]C(=O)C(C)(C)C(C)C 379402069 697876400 /nfs/dbraw/zinc/87/64/00/697876400.db2.gz MEWHUVRCOOCKIZ-UHFFFAOYSA-N -1 3 183.251 1.350 20 30 ADEDHM C=CCCCNc1cc(=O)[n-]c(C)n1 379493864 697896686 /nfs/dbraw/zinc/89/66/86/697896686.db2.gz VKQLOMZCDYRJGK-UHFFFAOYSA-N -1 3 193.250 1.869 20 30 ADEDHM C=CCSc1ncc(C(=O)OC)[n-]1 381840994 697914214 /nfs/dbraw/zinc/91/42/14/697914214.db2.gz DLOIVCVUYHCCDV-UHFFFAOYSA-N -1 3 198.247 1.474 20 30 ADEDHM C=CCO[N-]C(=O)CCCCC 382037053 697917537 /nfs/dbraw/zinc/91/75/37/697917537.db2.gz UFIYRBBLVQFHMU-UHFFFAOYSA-N -1 3 171.240 1.801 20 30 ADEDHM C=CCC(F)(F)C(=O)[N-]CC(F)F 382116660 697919119 /nfs/dbraw/zinc/91/91/19/697919119.db2.gz MJWQXUNXCPVFED-UHFFFAOYSA-N -1 3 199.147 1.579 20 30 ADEDHM C#CCON=Cc1cc(F)ccc1[O-] 383824049 697926899 /nfs/dbraw/zinc/92/68/99/697926899.db2.gz ORYKADYJNDZFGL-UHFFFAOYSA-N -1 3 193.177 1.515 20 30 ADEDHM N#CCCCC(=O)[N-]OC1CCC1 388266192 697948893 /nfs/dbraw/zinc/94/88/93/697948893.db2.gz FJTAMQKUQFZVQJ-UHFFFAOYSA-N -1 3 182.223 1.281 20 30 ADEDHM C=CCC1(C(=O)[N-]OCC)CCC1 388307547 697951860 /nfs/dbraw/zinc/95/18/60/697951860.db2.gz QFNKZECWXIJOOU-UHFFFAOYSA-N -1 3 183.251 1.801 20 30 ADEDHM C=CCOC(=O)c1cncc([O-])c1 388322905 697953012 /nfs/dbraw/zinc/95/30/12/697953012.db2.gz YBLOIYVMZZEPRW-UHFFFAOYSA-N -1 3 179.175 1.130 20 30 ADEDHM C=CCOCCCC(=O)[N-]OCC 388374590 697955381 /nfs/dbraw/zinc/95/53/81/697955381.db2.gz YPDGGTKQLJJLHN-UHFFFAOYSA-N -1 3 187.239 1.037 20 30 ADEDHM C#CCO[N-]C(=O)CCCCC 388411726 697962587 /nfs/dbraw/zinc/96/25/87/697962587.db2.gz YKICBELQOORPCQ-UHFFFAOYSA-N -1 3 169.224 1.248 20 30 ADEDHM C#CCO[N-]C(=O)CCC(C)C 388409498 697962150 /nfs/dbraw/zinc/96/21/50/697962150.db2.gz WKMUTTZHTPLFLS-UHFFFAOYSA-N -1 3 169.224 1.104 20 30 ADEDHM C=CCCC(=O)[N-]OCCCOC 388586660 697974852 /nfs/dbraw/zinc/97/48/52/697974852.db2.gz IOLGKNSBKBRRRK-UHFFFAOYSA-N -1 3 187.239 1.037 20 30 ADEDHM C=CCCCC(=O)[N-]OC1CCC1 388651465 697984887 /nfs/dbraw/zinc/98/48/87/697984887.db2.gz RVIOVSPIZQKSSI-UHFFFAOYSA-N -1 3 183.251 1.943 20 30 ADEDHM CC(C)CO[N-]C(=O)CCCC#N 388749868 697992674 /nfs/dbraw/zinc/99/26/74/697992674.db2.gz ZZDRMERLSVMVRL-UHFFFAOYSA-N -1 3 184.239 1.384 20 30 ADEDHM CON=C(C)c1cc(F)ccc1[O-] 388873001 698001261 /nfs/dbraw/zinc/00/12/61/698001261.db2.gz HHYFNUUTLMTDOZ-UHFFFAOYSA-N -1 3 183.182 1.902 20 30 ADEDHM C#CCO[N-]C(=O)C1(CC)CCCC1 389213931 698005125 /nfs/dbraw/zinc/00/51/25/698005125.db2.gz JTDXKLZAFUVGFF-UHFFFAOYSA-N -1 3 195.262 1.638 20 30 ADEDHM C#CCO[N-]C(=O)CCC1CCCC1 393682824 698021397 /nfs/dbraw/zinc/02/13/97/698021397.db2.gz LZENSQVEGQKNED-UHFFFAOYSA-N -1 3 195.262 1.638 20 30 ADEDHM C=C(Cl)CN(CC)[C@H](C)C(=O)[O-] 707970712 698057082 /nfs/dbraw/zinc/05/70/82/698057082.db2.gz GWYARHKBDVLJCW-SSDOTTSWSA-N -1 3 191.658 1.534 20 30 ADEDHM C=C(Cl)CN(CC)[C@@H](C)C(=O)[O-] 707970713 698057227 /nfs/dbraw/zinc/05/72/27/698057227.db2.gz GWYARHKBDVLJCW-ZETCQYMHSA-N -1 3 191.658 1.534 20 30 ADEDHM CC#CC(=O)Nc1nc(C)ccc1[O-] 788309986 698096948 /nfs/dbraw/zinc/09/69/48/698096948.db2.gz RZUPSVSBNFMLGZ-UHFFFAOYSA-N -1 3 190.202 1.057 20 30 ADEDHM C=CCO[N-]C(=O)CC(C)(C)OC 837048472 698115260 /nfs/dbraw/zinc/11/52/60/698115260.db2.gz PSKAFZAXKKVOMU-UHFFFAOYSA-N -1 3 187.239 1.035 20 30 ADEDHM C=CCO[N-]C(=O)C#CC(C)(C)C 837692527 698117639 /nfs/dbraw/zinc/11/76/39/698117639.db2.gz WTGVIIDHPKOIFV-UHFFFAOYSA-N -1 3 181.235 1.270 20 30 ADEDHM C=CCCCCOC(=O)c1cnn[n-]1 837728977 698117672 /nfs/dbraw/zinc/11/76/72/698117672.db2.gz OQXVATJSUWBPPD-UHFFFAOYSA-N -1 3 195.222 1.318 20 30 ADEDHM C=CCCCCOC(=O)c1c[n-]nn1 837728977 698117675 /nfs/dbraw/zinc/11/76/75/698117675.db2.gz OQXVATJSUWBPPD-UHFFFAOYSA-N -1 3 195.222 1.318 20 30 ADEDHM C=CCCC(=O)[N-]OCC(=C)C 846539525 698122267 /nfs/dbraw/zinc/12/22/67/698122267.db2.gz IRFWAYBKMWNPIA-UHFFFAOYSA-N -1 3 169.224 1.577 20 30 ADEDHM N#CCCCCNc1cc(=O)[n-]cn1 892327741 698154098 /nfs/dbraw/zinc/15/40/98/698154098.db2.gz OSRAJUUKSLEZCO-UHFFFAOYSA-N -1 3 192.222 1.288 20 30 ADEDHM C=CCCN(C)c1cc(=O)[n-]c(C)n1 893409449 698155805 /nfs/dbraw/zinc/15/58/05/698155805.db2.gz RCIFEFBRBBCCTD-UHFFFAOYSA-N -1 3 193.250 1.503 20 30 ADEDHM CC(C)C[C@H](N[C@H](C)CC#N)C(=O)[O-] 238201371 597492633 /nfs/dbraw/zinc/49/26/33/597492633.db2.gz FUOMAJWWGDBRIH-BDAKNGLRSA-N -1 3 198.266 1.377 20 30 ADEDHM C=CCNC(=O)c1ccc(O)cc1[O-] 220049805 133422462 /nfs/dbraw/zinc/42/24/62/133422462.db2.gz UACJSNUHHVMEBQ-UHFFFAOYSA-N -1 3 193.202 1.014 20 30 ADEDHM C[C@@H](CC(=O)N[O-])c1ccccc1 5275179 343000385 /nfs/dbraw/zinc/00/03/85/343000385.db2.gz OIZGVSOPUKHYCD-QMMMGPOBSA-N -1 3 179.219 1.686 20 30 ADEDHM Cc1cccc(CC(=O)N[O-])c1 52136162 343301063 /nfs/dbraw/zinc/30/10/63/343301063.db2.gz CXUZSFDLXIWKIW-UHFFFAOYSA-N -1 3 165.192 1.043 20 30 ADEDHM O=C(N[O-])[C@H]1CCCc2ccccc21 55353436 343336084 /nfs/dbraw/zinc/33/60/84/343336084.db2.gz MZNLBWFDYYLBPE-JTQLQIEISA-N -1 3 191.230 1.612 20 30 ADEDHM O=C(N[O-])[C@@H]1CCCc2ccccc21 55353439 343336128 /nfs/dbraw/zinc/33/61/28/343336128.db2.gz MZNLBWFDYYLBPE-SNVBAGLBSA-N -1 3 191.230 1.612 20 30 ADEDHM C#CC(=O)Nc1ccc(C)cc1[O-] 40887327 166012180 /nfs/dbraw/zinc/01/21/80/166012180.db2.gz PYXLERRRBUXVJK-UHFFFAOYSA-N -1 3 175.187 1.272 20 30 ADEDHM C#CCNC1(C(=O)[O-])CCCCCC1 41730849 166022499 /nfs/dbraw/zinc/02/24/99/166022499.db2.gz MQPDRGGTABGHSV-UHFFFAOYSA-N -1 3 195.262 1.387 20 30 ADEDHM C/C(Cl)=N/[O-] 103842050 166058234 /nfs/dbraw/zinc/05/82/34/166058234.db2.gz RNSUNNOEBOGKHG-RQOWECAXSA-N -1 3 93.513 1.033 20 30 ADEDHM C=C(C)CNC(=O)c1ccccc1[O-] 160657834 166119898 /nfs/dbraw/zinc/11/98/98/166119898.db2.gz LKXIRRFFQDUQDZ-UHFFFAOYSA-N -1 3 191.230 1.698 20 30 ADEDHM C=C(Cl)CN(C)[C@H](CC)C(=O)[O-] 44621607 166135434 /nfs/dbraw/zinc/13/54/34/166135434.db2.gz YDSBQVZQIRPVSZ-SSDOTTSWSA-N -1 3 191.658 1.534 20 30 ADEDHM C=C(Cl)CN(CCC)CC(=O)[O-] 38021602 166135721 /nfs/dbraw/zinc/13/57/21/166135721.db2.gz VBJRJYMBTCUEFX-UHFFFAOYSA-N -1 3 191.658 1.536 20 30 ADEDHM C=C(Cl)CN(C)C(C)(C)C(=O)[O-] 61172955 166135964 /nfs/dbraw/zinc/13/59/64/166135964.db2.gz GVPVSJLMBNCGOC-UHFFFAOYSA-N -1 3 191.658 1.534 20 30 ADEDHM C=C(Cl)CN(C)[C@@H](CC)C(=O)[O-] 44621604 166137876 /nfs/dbraw/zinc/13/78/76/166137876.db2.gz YDSBQVZQIRPVSZ-ZETCQYMHSA-N -1 3 191.658 1.534 20 30 ADEDHM C=CCN(CC=C)CCC(=O)[O-] 11952136 166171899 /nfs/dbraw/zinc/17/18/99/166171899.db2.gz DUUFVJCLNRNOTQ-UHFFFAOYSA-N -1 3 169.224 1.135 20 30 ADEDHM C=CCN1CCC(CC(=O)[O-])CC1 71499373 166177554 /nfs/dbraw/zinc/17/75/54/166177554.db2.gz SWHVRZGBFNRRGL-UHFFFAOYSA-N -1 3 183.251 1.359 20 30 ADEDHM C=CCNC(=O)c1cccc(C)c1[O-] 19836617 166184648 /nfs/dbraw/zinc/18/46/48/166184648.db2.gz FKYDQJIRLPAHEB-UHFFFAOYSA-N -1 3 191.230 1.616 20 30 ADEDHM C=CCNC(=O)c1ccc(C)cc1[O-] 19836619 166185456 /nfs/dbraw/zinc/18/54/56/166185456.db2.gz CMRGPMWFPQYDAT-UHFFFAOYSA-N -1 3 191.230 1.616 20 30 ADEDHM C=CCNC(=O)c1ccc([O-])c(C)c1 226714298 166185547 /nfs/dbraw/zinc/18/55/47/166185547.db2.gz DFQIUIQOYZPXKM-UHFFFAOYSA-N -1 3 191.230 1.616 20 30 ADEDHM C=CCNC(=O)c1cccc([O-])c1 19836601 166186380 /nfs/dbraw/zinc/18/63/80/166186380.db2.gz QTQDRAJGUVKXBO-UHFFFAOYSA-N -1 3 177.203 1.308 20 30 ADEDHM C=CCN[C@@H](C(=O)[O-])c1ccccc1 39334242 166189449 /nfs/dbraw/zinc/18/94/49/166189449.db2.gz ZNKFIVYGOMRADW-SNVBAGLBSA-N -1 3 191.230 1.588 20 30 ADEDHM C=CCN[C@H](C(=O)[O-])c1ccccc1 39334241 166193110 /nfs/dbraw/zinc/19/31/10/166193110.db2.gz ZNKFIVYGOMRADW-JTQLQIEISA-N -1 3 191.230 1.588 20 30 ADEDHM C=C[C@@H](C)NC(=O)c1ccccc1[O-] 32143254 166213007 /nfs/dbraw/zinc/21/30/07/166213007.db2.gz BVXDJKCPHHUZDN-MRVPVSSYSA-N -1 3 191.230 1.697 20 30 ADEDHM C=C[C@H](C)NC(=O)c1ccccc1[O-] 32143257 166217044 /nfs/dbraw/zinc/21/70/44/166217044.db2.gz BVXDJKCPHHUZDN-QMMMGPOBSA-N -1 3 191.230 1.697 20 30 ADEDHM CCN(CCCC(=O)[O-])C[C@@H](C)C#N 42447505 167179458 /nfs/dbraw/zinc/17/94/58/167179458.db2.gz RVXLTQMOHBFAJR-VIFPVBQESA-N -1 3 198.266 1.333 20 30 ADEDHM CCN(CCCC(=O)[O-])C[C@H](C)C#N 42447507 167180256 /nfs/dbraw/zinc/18/02/56/167180256.db2.gz 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