smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(Cc1ccon1)c1nn[n-]n1 706374904 1441432123 /nfs/dbraw/zinc/43/21/23/1441432123.db2.gz BNQUXFWOPRJFFO-UHFFFAOYSA-N -1 1 180.171 -0.176 10 0 ABAEMM C[C@H](O)C[C@H](C)Nc1nn[n-]n1 693666465 1441432333 /nfs/dbraw/zinc/43/23/33/1441432333.db2.gz IQFQLOFOIHRJOF-WHFBIAKZSA-N -1 1 171.204 -0.229 10 0 ABAEMM O=C(N[C@@H]1CC12CC2)c1nn[n-]n1 715606254 1441446824 /nfs/dbraw/zinc/44/68/24/1441446824.db2.gz ZWKCMVLEKRCQQS-SCSAIBSYSA-N -1 1 179.183 -0.518 10 0 ABAEMM N#CN1CCC[C@@H]1c1nnn[n-]1 720634862 1441466325 /nfs/dbraw/zinc/46/63/25/1441466325.db2.gz SZODGKXCFQVMSJ-RXMQYKEDSA-N -1 1 164.172 -0.182 10 0 ABAEMM O=C(Cn1ccnc1)Nc1nnn[n-]1 709778507 1441473825 /nfs/dbraw/zinc/47/38/25/1441473825.db2.gz VABXIMMJBNOJFO-UHFFFAOYSA-N -1 1 193.170 -0.965 10 0 ABAEMM C[C@H](O)C1CN(Cc2nnn[n-]2)C1 719848175 1441475096 /nfs/dbraw/zinc/47/50/96/1441475096.db2.gz 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ABAEMM C[C@H](O)C1CN(c2nn[n-]n2)C1 719826238 1441536947 /nfs/dbraw/zinc/53/69/47/1441536947.db2.gz CEQYRZBAVZAGAO-BYPYZUCNSA-N -1 1 169.188 -0.983 10 0 ABAEMM C(c1nnn[n-]1)[C@@H]1C[C@H]2COC[C@H]2O1 724652694 1441545617 /nfs/dbraw/zinc/54/56/17/1441545617.db2.gz ZKWWNNSZVQIFNR-LYFYHCNISA-N -1 1 196.210 -0.454 10 0 ABAEMM O[C@@H](CCNc1nn[n-]n1)C(F)F 716697851 1441555485 /nfs/dbraw/zinc/55/54/85/1441555485.db2.gz KTEQXFUKMWAVEW-VKHMYHEASA-N -1 1 193.157 -0.372 10 0 ABAEMM C[C@@H]1C[C@]1(C)CNC(=O)c1nn[n-]n1 704136825 1441557746 /nfs/dbraw/zinc/55/77/46/1441557746.db2.gz MRWTZEUZBSDBDE-SVGQVSJJSA-N -1 1 195.226 -0.024 10 0 ABAEMM O=C(Nc1nnn[n-]1)N[C@@H]1CCOC1 709922126 1441577331 /nfs/dbraw/zinc/57/73/31/1441577331.db2.gz XLUFNIWEVBZSCP-SCSAIBSYSA-N -1 1 198.186 -0.890 10 0 ABAEMM OCCN(c1nn[n-]n1)C1CC1 693698866 1441579708 /nfs/dbraw/zinc/57/97/08/1441579708.db2.gz NGGRXBUXVKSQSJ-UHFFFAOYSA-N -1 1 169.188 -0.839 10 0 ABAEMM O[C@@H]1CCN(c2nn[n-]n2)C[C@@H]1F 953115897 1441593193 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197.198 -0.893 10 0 ABAEMM O=CN1CCC[C@H]1c1nnn[n-]1 720626921 1441680024 /nfs/dbraw/zinc/68/00/24/1441680024.db2.gz GLIVPRRTXADWAW-YFKPBYRVSA-N -1 1 167.172 -0.507 10 0 ABAEMM Fc1cncc(NCc2nn[n-]n2)n1 693451239 1441691783 /nfs/dbraw/zinc/69/17/83/1441691783.db2.gz AESNVGWTQFUJLN-UHFFFAOYSA-N -1 1 195.161 -0.259 10 0 ABAEMM CN(Cc1nnn[n-]1)C[C@@H](O)C1CC1 685973086 1441725388 /nfs/dbraw/zinc/72/53/88/1441725388.db2.gz QULQJWPASKXGPQ-SSDOTTSWSA-N -1 1 197.242 -0.598 10 0 ABAEMM CN(C[C@@H]1CCC[C@H]1O)c1nn[n-]n1 689681082 1441738908 /nfs/dbraw/zinc/73/89/08/1441738908.db2.gz XFGOAYBFLFKVSS-NKWVEPMBSA-N -1 1 197.242 -0.203 10 0 ABAEMM CCN(CCCO)c1nn[n-]n1 693677647 1441755515 /nfs/dbraw/zinc/75/55/15/1441755515.db2.gz NBMKYIXSVJORMJ-UHFFFAOYSA-N -1 1 171.204 -0.592 10 0 ABAEMM CCOC1(C)CN(c2nn[n-]n2)C1 693729304 1441760534 /nfs/dbraw/zinc/76/05/34/1441760534.db2.gz FHQLIAMPOYKPQD-UHFFFAOYSA-N -1 1 183.215 -0.185 10 0 ABAEMM C[C@H]1CN(c2nn[n-]n2)C[C@H]1CO 708095037 1441773254 /nfs/dbraw/zinc/77/32/54/1441773254.db2.gz QSQKTLHNIJAMKE-WDSKDSINSA-N -1 1 183.215 -0.736 10 0 ABAEMM CN(C)C(=O)C(C)(C)Nc1nn[n-]n1 697920187 1441786474 /nfs/dbraw/zinc/78/64/74/1441786474.db2.gz OYRRWBNYDMLVNL-UHFFFAOYSA-N -1 1 198.230 -0.522 10 0 ABAEMM C(CO[C@@H]1CCOC1)Cc1nnn[n-]1 699955586 1441804152 /nfs/dbraw/zinc/80/41/52/1441804152.db2.gz VMFIAYXDOVHEBK-SSDOTTSWSA-N -1 1 198.226 -0.062 10 0 ABAEMM C[C@H]1C[C@H](NC(=O)c2nn[n-]n2)CO1 401580693 1441831898 /nfs/dbraw/zinc/83/18/98/1441831898.db2.gz PWJPPMDMZPHMNH-WHFBIAKZSA-N -1 1 197.198 -0.893 10 0 ABAEMM O=C([O-])[C@@H]1NCC[C@@]2(CCOC2)O1 757138593 582460632 /nfs/dbraw/zinc/46/06/32/582460632.db2.gz CHEWDLXHZQZNKC-SVRRBLITSA-N -1 1 187.195 -0.434 10 0 ABAEMM O=C([O-])[C@H]1NCC[C@]2(CCOC2)O1 757138592 582460769 /nfs/dbraw/zinc/46/07/69/582460769.db2.gz CHEWDLXHZQZNKC-POYBYMJQSA-N -1 1 187.195 -0.434 10 0 ABAEMM O=C([O-])[C@@H]1NCC[C@]2(CCOC2)O1 757138587 582460799 /nfs/dbraw/zinc/46/07/99/582460799.db2.gz CHEWDLXHZQZNKC-HTRCEHHLSA-N -1 1 187.195 -0.434 10 0 ABAEMM O=C([O-])[C@H]1NCC[C@@]2(CCOC2)O1 757138595 582460858 /nfs/dbraw/zinc/46/08/58/582460858.db2.gz CHEWDLXHZQZNKC-XPUUQOCRSA-N -1 1 187.195 -0.434 10 0 ABAEMM C[C@@H]1CCO[C@@H](C(=O)[O-])N1 757145001 582464406 /nfs/dbraw/zinc/46/44/06/582464406.db2.gz HEGKPHCQAPTVDT-UHNVWZDZSA-N -1 1 145.158 -0.205 10 0 ABAEMM C[C@H]1CCO[C@H](C(=O)[O-])N1 757144985 582464459 /nfs/dbraw/zinc/46/44/59/582464459.db2.gz HEGKPHCQAPTVDT-CRCLSJGQSA-N -1 1 145.158 -0.205 10 0 ABAEMM C[C@@H]1CCO[C@H](C(=O)[O-])N1 757144999 582464646 /nfs/dbraw/zinc/46/46/46/582464646.db2.gz HEGKPHCQAPTVDT-RFZPGFLSSA-N -1 1 145.158 -0.205 10 0 ABAEMM C[C@H]1CCO[C@@H](C(=O)[O-])N1 757145004 582464704 /nfs/dbraw/zinc/46/47/04/582464704.db2.gz HEGKPHCQAPTVDT-WHFBIAKZSA-N -1 1 145.158 -0.205 10 0 ABAEMM NC(=O)[C@@H]1CCN1[C@H]1CC[C@@H]1C(=O)[O-] 757150139 582466060 /nfs/dbraw/zinc/46/60/60/582466060.db2.gz OVUWSDRTYYCMOZ-ACZMJKKPSA-N -1 1 198.222 -0.591 10 0 ABAEMM 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C[C@@H](CC(=O)[O-])N1CC[C@@H]1C(N)=O 757151748 582467157 /nfs/dbraw/zinc/46/71/57/582467157.db2.gz QMPHDIKMWHTBRP-NTSWFWBYSA-N -1 1 186.211 -0.591 10 0 ABAEMM NC(=O)[C@H]1CCN1CCCC(=O)[O-] 757153863 582467445 /nfs/dbraw/zinc/46/74/45/582467445.db2.gz VXBAPJZVEOUIDN-ZCFIWIBFSA-N -1 1 186.211 -0.589 10 0 ABAEMM NC(=O)[C@@H]1CCN1CCCC(=O)[O-] 757153859 582467453 /nfs/dbraw/zinc/46/74/53/582467453.db2.gz VXBAPJZVEOUIDN-LURJTMIESA-N -1 1 186.211 -0.589 10 0 ABAEMM NC(=O)[C@H]1CCN1CCC(=O)[O-] 757153447 582467742 /nfs/dbraw/zinc/46/77/42/582467742.db2.gz SZHJNTZTOOGQES-RXMQYKEDSA-N -1 1 172.184 -0.979 10 0 ABAEMM C[C@@H](CN1CC[C@@H]1C(N)=O)C(=O)[O-] 757152958 582467817 /nfs/dbraw/zinc/46/78/17/582467817.db2.gz SCQDVZMGDSDRIA-NTSWFWBYSA-N -1 1 186.211 -0.733 10 0 ABAEMM NC(=O)[C@@H]1CCN1CCC(=O)[O-] 757153451 582467920 /nfs/dbraw/zinc/46/79/20/582467920.db2.gz SZHJNTZTOOGQES-YFKPBYRVSA-N -1 1 172.184 -0.979 10 0 ABAEMM Cc1nn2c(c1C(=O)[O-])CNCC2 757171440 582470615 /nfs/dbraw/zinc/47/06/15/582470615.db2.gz DMLJOTHCBNSIIN-UHFFFAOYSA-N -1 1 181.195 -0.007 10 0 ABAEMM NC1([C@H](F)C(=O)[O-])COC1 757171680 582470621 /nfs/dbraw/zinc/47/06/21/582470621.db2.gz HXDHJWOMDJTXEP-GSVOUGTGSA-N -1 1 149.121 -0.863 10 0 ABAEMM NC1([C@@H](F)C(=O)[O-])COC1 757171689 582470976 /nfs/dbraw/zinc/47/09/76/582470976.db2.gz HXDHJWOMDJTXEP-VKHMYHEASA-N -1 1 149.121 -0.863 10 0 ABAEMM OCC[N@@H+]1CCCC[C@H]1c1nnn[n-]1 95124971 1441877525 /nfs/dbraw/zinc/87/75/25/1441877525.db2.gz ZBJDDUFMKLBRMA-ZETCQYMHSA-N -1 1 197.242 -0.281 10 0 ABAEMM OCCN1CCCC[C@H]1c1nnn[n-]1 95124971 1441877531 /nfs/dbraw/zinc/87/75/31/1441877531.db2.gz ZBJDDUFMKLBRMA-ZETCQYMHSA-N -1 1 197.242 -0.281 10 0 ABAEMM C[C@H](c1nnn[n-]1)N(C)C(N)=S 707472242 1441885529 /nfs/dbraw/zinc/88/55/29/1441885529.db2.gz BIEVVXLBPYDWLX-GSVOUGTGSA-N -1 1 186.244 -0.564 10 0 ABAEMM C1C[C@H]2CN(c3nn[n-]n3)CC[C@@H]2O1 724834663 1441903808 /nfs/dbraw/zinc/90/38/08/1441903808.db2.gz FSJFLQKHUBALLK-BQBZGAKWSA-N -1 1 195.226 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/nfs/dbraw/zinc/49/64/46/572496446.db2.gz BZNSOXKKRHPDCT-UHFFFAOYSA-N -1 1 189.167 -0.178 10 0 ABAEMM CCOC(=O)c1cnc(CO)[n-]c1=O 238272342 572497090 /nfs/dbraw/zinc/49/70/90/572497090.db2.gz UDMPQFMAWGFGQZ-UHFFFAOYSA-N -1 1 198.178 -0.149 10 0 ABAEMM [NH3+]CC(=O)c1n[nH]nc1-c1c[nH]cn1 74270676 572510029 /nfs/dbraw/zinc/51/00/29/572510029.db2.gz UJEZHUWWKWTLED-UHFFFAOYSA-N -1 1 192.182 -0.664 10 0 ABAEMM Cc1cc(-n2nncc2C(=O)[O-])n[nH]1 74267946 572514037 /nfs/dbraw/zinc/51/40/37/572514037.db2.gz YOVNGTZRIKETBW-UHFFFAOYSA-N -1 1 193.166 -0.003 10 0 ABAEMM CC[C@H](N)C(=O)OCC(=O)[O-] 238280728 572518587 /nfs/dbraw/zinc/51/85/87/572518587.db2.gz CHRLITZHLKYOTC-BYPYZUCNSA-N -1 1 161.157 -0.649 10 0 ABAEMM NCC(=O)Nc1cncc(C(=O)[O-])c1 62947099 572520579 /nfs/dbraw/zinc/52/05/79/572520579.db2.gz RGNGMCSJZACWFZ-UHFFFAOYSA-N -1 1 195.178 -0.323 10 0 ABAEMM CN(C)CC(=O)CCC(=O)[O-] 238288378 572522324 /nfs/dbraw/zinc/52/23/24/572522324.db2.gz BENCWDWYFZHYFK-UHFFFAOYSA-N -1 1 159.185 -0.018 10 0 ABAEMM O=[P@@]([O-])(O)/C=C\[C@H](O)CO 307790599 572529356 /nfs/dbraw/zinc/52/93/56/572529356.db2.gz IBNYRFVIQKTVJG-XDSMRRFISA-N -1 1 168.085 -0.969 10 0 ABAEMM O=C([O-])c1cnnc(-c2c[nH]nn2)c1 74273737 572532413 /nfs/dbraw/zinc/53/24/13/572532413.db2.gz FLTUSLZMZWZCJP-UHFFFAOYSA-N -1 1 191.150 -0.040 10 0 ABAEMM Cn1[nH]c2c(c1=O)C[C@@H](C(=O)[O-])C2 250799226 572535021 /nfs/dbraw/zinc/53/50/21/572535021.db2.gz BMBPMJOLMXNKCU-SCSAIBSYSA-N -1 1 182.179 -0.075 10 0 ABAEMM O=C([O-])[C@@H]1CN2CCOC[C@@H]12 250889010 572535126 /nfs/dbraw/zinc/53/51/26/572535126.db2.gz XCSORXHFTSWAHL-RITPCOANSA-N -1 1 157.169 -0.598 10 0 ABAEMM O=C([O-])C[C@@H]1COCCN1CCO 87507370 572537004 /nfs/dbraw/zinc/53/70/04/572537004.db2.gz HPRFKRUSCYXUKL-SSDOTTSWSA-N -1 1 189.211 -0.846 10 0 ABAEMM CN(C)C(=O)[C@@H](CC(=O)[O-])N(C)C 238295604 572538218 /nfs/dbraw/zinc/53/82/18/572538218.db2.gz RUNYXFNKPGNIJH-ZCFIWIBFSA-N -1 1 188.227 -0.521 10 0 ABAEMM O=C([O-])CCN1CC(O)(C2CC2)C1 84377053 572542007 /nfs/dbraw/zinc/54/20/07/572542007.db2.gz TWSDATQEJONNJB-UHFFFAOYSA-N -1 1 185.223 -0.082 10 0 ABAEMM CCC1(O)CN(CCC(=O)[O-])C1 84359654 572543446 /nfs/dbraw/zinc/54/34/46/572543446.db2.gz CNPDIHQUIFQWSF-UHFFFAOYSA-N -1 1 173.212 -0.082 10 0 ABAEMM COCc1onc(CN)c1C(=O)[O-] 74280746 572545509 /nfs/dbraw/zinc/54/55/09/572545509.db2.gz COMJPOOOOUWOAS-UHFFFAOYSA-N -1 1 186.167 -0.022 10 0 ABAEMM COc1c([C@H](N)C(=O)[O-])cnn1C 74281874 572548323 /nfs/dbraw/zinc/54/83/23/572548323.db2.gz QWFPVZIWLXEMQL-YFKPBYRVSA-N -1 1 185.183 -0.487 10 0 ABAEMM COc1nn(C)cc1[C@H](N)C(=O)[O-] 74281865 572548580 /nfs/dbraw/zinc/54/85/80/572548580.db2.gz OHLOMXZVFHIFLO-YFKPBYRVSA-N -1 1 185.183 -0.487 10 0 ABAEMM COc1c([C@@H](N)C(=O)[O-])cnn1C 74281877 572549443 /nfs/dbraw/zinc/54/94/43/572549443.db2.gz QWFPVZIWLXEMQL-RXMQYKEDSA-N -1 1 185.183 -0.487 10 0 ABAEMM COc1nn(C)cc1[C@@H](N)C(=O)[O-] 74281869 572550049 /nfs/dbraw/zinc/55/00/49/572550049.db2.gz OHLOMXZVFHIFLO-RXMQYKEDSA-N -1 1 185.183 -0.487 10 0 ABAEMM Nc1cc(=O)[n-]c(-c2ccncn2)n1 69638838 572551443 /nfs/dbraw/zinc/55/14/43/572551443.db2.gz NAOPYESYQLWNDM-UHFFFAOYSA-N -1 1 189.178 -0.191 10 0 ABAEMM C[NH+](CCO)CCO[P@@H](=O)[O-] 238311097 572552402 /nfs/dbraw/zinc/55/24/02/572552402.db2.gz HTPPTWNRAQKCQA-UHFFFAOYSA-N -1 1 183.144 -0.691 10 0 ABAEMM C[NH+](CCO)CCO[P@H](=O)[O-] 238311097 572552404 /nfs/dbraw/zinc/55/24/04/572552404.db2.gz HTPPTWNRAQKCQA-UHFFFAOYSA-N -1 1 183.144 -0.691 10 0 ABAEMM O=C([O-])/C=C\C[N@@H+]1CC[C@@H](CO)C1 308059239 572554801 /nfs/dbraw/zinc/55/48/01/572554801.db2.gz FPHCUOSZBIZJFV-SLYZXXNYSA-N -1 1 185.223 -0.059 10 0 ABAEMM O=C([O-])/C=C\C[N@@H+]1CC[C@H](CO)C1 308059238 572555091 /nfs/dbraw/zinc/55/50/91/572555091.db2.gz FPHCUOSZBIZJFV-JQSQLHRZSA-N -1 1 185.223 -0.059 10 0 ABAEMM COC(=O)CNC[P@](C)(=O)[O-] 238318181 572558264 /nfs/dbraw/zinc/55/82/64/572558264.db2.gz DQGWJHYLZRIIMQ-UHFFFAOYSA-N -1 1 181.128 -0.393 10 0 ABAEMM CN1C[C@@H](OCCO)C[C@@H]1C(=O)[O-] 238318880 572558589 /nfs/dbraw/zinc/55/85/89/572558589.db2.gz FRSXAPAGPZCTNL-NKWVEPMBSA-N -1 1 189.211 -0.847 10 0 ABAEMM CN1C[C@H](OCCO)C[C@@H]1C(=O)[O-] 238323087 572559461 /nfs/dbraw/zinc/55/94/61/572559461.db2.gz FRSXAPAGPZCTNL-RNFRBKRXSA-N -1 1 189.211 -0.847 10 0 ABAEMM O=C([O-])C=Cc1nc[nH]n1 307814423 572562183 /nfs/dbraw/zinc/56/21/83/572562183.db2.gz RTHKKPZTBOIQJE-UPHRSURJSA-N -1 1 139.114 -0.098 10 0 ABAEMM Cc1c2[nH]c(=O)[n-]c2nc(=O)n1C 45820982 572568333 /nfs/dbraw/zinc/56/83/33/572568333.db2.gz YDEDPEUPZMOWEP-UHFFFAOYSA-N -1 1 180.167 -0.742 10 0 ABAEMM CC(=O)CN(CCO)CCC(=O)[O-] 71739316 572579692 /nfs/dbraw/zinc/57/96/92/572579692.db2.gz UCFYFSYEMKHABL-UHFFFAOYSA-N -1 1 189.211 -0.656 10 0 ABAEMM O=C([O-])CN1C(=O)N=C2CCNC21 74299876 572582827 /nfs/dbraw/zinc/58/28/27/572582827.db2.gz LPUGJAVJRBRBRG-UHFFFAOYSA-N -1 1 183.167 -0.359 10 0 ABAEMM C[N@H+]1Cc2c([n-][nH]c2=O)[C@@H]1C(=O)[O-] 74299890 572583403 /nfs/dbraw/zinc/58/34/03/572583403.db2.gz XCZYSDKZDMJCAR-RXMQYKEDSA-N -1 1 183.167 -0.314 10 0 ABAEMM C[N@H+]1Cc2c([n-][nH]c2=O)[C@H]1C(=O)[O-] 74299892 572586314 /nfs/dbraw/zinc/58/63/14/572586314.db2.gz XCZYSDKZDMJCAR-YFKPBYRVSA-N -1 1 183.167 -0.314 10 0 ABAEMM NCc1nnc2cccc(C(=O)[O-])n12 214674994 572586980 /nfs/dbraw/zinc/58/69/80/572586980.db2.gz IETJPUJOTQOZBD-UHFFFAOYSA-N -1 1 192.178 -0.114 10 0 ABAEMM C[NH2+][C@@H](CC[P@](C)(=O)[O-])C(=O)[O-] 238351708 572589619 /nfs/dbraw/zinc/58/96/19/572589619.db2.gz KQKNQQXDROXGEI-YFKPBYRVSA-N -1 1 195.155 -0.051 10 0 ABAEMM Cn1cc2c(n1)[C@H](C(=O)[O-])NCC2 74302633 572598280 /nfs/dbraw/zinc/59/82/80/572598280.db2.gz HIHHUTKIUXKEHL-SSDOTTSWSA-N -1 1 181.195 -0.309 10 0 ABAEMM Cn1cnc2c1[C@H](C(=O)[O-])CNC2 74302658 572597581 /nfs/dbraw/zinc/59/75/81/572597581.db2.gz AIHXJOJNOURXAD-RXMQYKEDSA-N -1 1 181.195 -0.309 10 0 ABAEMM O=C([O-])Cn1cnc2c1CCNC2 74302686 572597593 /nfs/dbraw/zinc/59/75/93/572597593.db2.gz WEMGTDSNVJVIAO-UHFFFAOYSA-N -1 1 181.195 -0.387 10 0 ABAEMM Cn1cc2c(n1)[C@@H](C(=O)[O-])NCC2 74302635 572600155 /nfs/dbraw/zinc/60/01/55/572600155.db2.gz HIHHUTKIUXKEHL-ZETCQYMHSA-N -1 1 181.195 -0.309 10 0 ABAEMM O=C([O-])c1nc2[nH]ncc2c(=O)[nH]1 74304310 572606995 /nfs/dbraw/zinc/60/69/95/572606995.db2.gz UVLKLBNDFBBNGZ-UHFFFAOYSA-N -1 1 180.123 -0.656 10 0 ABAEMM O=C([O-])c1cc(-c2cn[nH]n2)[nH]n1 74305636 572610541 /nfs/dbraw/zinc/61/05/41/572610541.db2.gz PBVYKBAADXKOLD-UHFFFAOYSA-N -1 1 179.139 -0.107 10 0 ABAEMM CN1CCn2c(nnc2C(=O)[O-])C1 74301078 572618185 /nfs/dbraw/zinc/61/81/85/572618185.db2.gz FPGHBAWCHOOSRG-UHFFFAOYSA-N -1 1 182.183 -0.578 10 0 ABAEMM C[C@@H]([NH3+])[P@](=O)([O-])O[C@H](C)C(=O)[O-] 13541984 572620929 /nfs/dbraw/zinc/62/09/29/572620929.db2.gz BLUPFHGGHIYXQP-DMTCNVIQSA-N -1 1 197.127 -0.034 10 0 ABAEMM Cc1nnc([C@@](C)(O)C(=O)[O-])[nH]1 74310592 572623776 /nfs/dbraw/zinc/62/37/76/572623776.db2.gz NWCRLIOPTRZXSG-ZCFIWIBFSA-N -1 1 171.156 -0.595 10 0 ABAEMM Cc1n[nH]c([C@@](C)(O)C(=O)[O-])n1 74310592 572623780 /nfs/dbraw/zinc/62/37/80/572623780.db2.gz NWCRLIOPTRZXSG-ZCFIWIBFSA-N -1 1 171.156 -0.595 10 0 ABAEMM Cc1nnc([C@](C)(O)C(=O)[O-])[nH]1 74310591 572624081 /nfs/dbraw/zinc/62/40/81/572624081.db2.gz NWCRLIOPTRZXSG-LURJTMIESA-N -1 1 171.156 -0.595 10 0 ABAEMM Cc1n[nH]c([C@](C)(O)C(=O)[O-])n1 74310591 572624082 /nfs/dbraw/zinc/62/40/82/572624082.db2.gz NWCRLIOPTRZXSG-LURJTMIESA-N -1 1 171.156 -0.595 10 0 ABAEMM Cn1cc(CNC2(C(=O)[O-])CC2)nn1 236111067 572634049 /nfs/dbraw/zinc/63/40/49/572634049.db2.gz RJONOTPMOCEOQY-UHFFFAOYSA-N -1 1 196.210 -0.478 10 0 ABAEMM COC(=O)c1cc[nH]c1[C@@H](N)C(=O)[O-] 238378343 572641421 /nfs/dbraw/zinc/64/14/21/572641421.db2.gz PVGNVQXNDKUMNT-RXMQYKEDSA-N -1 1 198.178 -0.114 10 0 ABAEMM O=S(=O)([N-]CCF)c1cnoc1 308081968 572642264 /nfs/dbraw/zinc/64/22/64/572642264.db2.gz JXFZCFRCDPXQQB-UHFFFAOYSA-N -1 1 194.187 -0.078 10 0 ABAEMM COC(=O)c1cc[nH]c1[C@H](N)C(=O)[O-] 238379011 572645019 /nfs/dbraw/zinc/64/50/19/572645019.db2.gz PVGNVQXNDKUMNT-YFKPBYRVSA-N -1 1 198.178 -0.114 10 0 ABAEMM O=C([O-])C=C1C=C(O)C(=O)O1 307860209 572657625 /nfs/dbraw/zinc/65/76/25/572657625.db2.gz ALSFATOGDJXYOT-IHWYPQMZSA-N -1 1 156.093 -0.046 10 0 ABAEMM O=C([O-])C1(c2cnc[nH]2)COC1 74334767 572659580 /nfs/dbraw/zinc/65/95/80/572659580.db2.gz HPLHNAVRGOYFGC-UHFFFAOYSA-N -1 1 168.152 -0.238 10 0 ABAEMM CN1Cc2nc[nH]c2[C@H]1C(=O)[O-] 74336839 572659107 /nfs/dbraw/zinc/65/91/07/572659107.db2.gz JKUXFURNRIAPCU-LURJTMIESA-N -1 1 167.168 -0.019 10 0 ABAEMM CN1Cc2nc[nH]c2[C@@H]1C(=O)[O-] 74336836 572659411 /nfs/dbraw/zinc/65/94/11/572659411.db2.gz JKUXFURNRIAPCU-ZCFIWIBFSA-N -1 1 167.168 -0.019 10 0 ABAEMM C[C@@H]([NH2+]CC[P@](=O)([O-])O)C(=O)[O-] 238389147 572666812 /nfs/dbraw/zinc/66/68/12/572666812.db2.gz DLGYSHDBGGHMCL-SCSAIBSYSA-N -1 1 197.127 -0.773 10 0 ABAEMM C[C@H](C(=O)NCC(=O)[O-])N(C)C 238389243 572668586 /nfs/dbraw/zinc/66/85/86/572668586.db2.gz QRFLVVVYGHFRAM-RXMQYKEDSA-N -1 1 174.200 -0.863 10 0 ABAEMM Cc1nn[nH]c1[C@@H](O)C(=O)[O-] 74342387 572672373 /nfs/dbraw/zinc/67/23/73/572672373.db2.gz GUBCTUPMSJOZAL-SCSAIBSYSA-N -1 1 157.129 -0.769 10 0 ABAEMM Cc1nn[nH]c1[C@H](O)C(=O)[O-] 74342386 572672976 /nfs/dbraw/zinc/67/29/76/572672976.db2.gz GUBCTUPMSJOZAL-BYPYZUCNSA-N -1 1 157.129 -0.769 10 0 ABAEMM Cc1ncc([C@@H](O)C(=O)[O-])[nH]1 74342599 572674049 /nfs/dbraw/zinc/67/40/49/572674049.db2.gz OWXAQSBAPUEOMN-RXMQYKEDSA-N -1 1 156.141 -0.164 10 0 ABAEMM Cc1cc([C@H](O)C(=O)[O-])[nH]n1 74342604 572674714 /nfs/dbraw/zinc/67/47/14/572674714.db2.gz CBGPOBLGEGNRPC-YFKPBYRVSA-N -1 1 156.141 -0.164 10 0 ABAEMM Cc1ncc([C@H](O)C(=O)[O-])[nH]1 74342598 572674891 /nfs/dbraw/zinc/67/48/91/572674891.db2.gz OWXAQSBAPUEOMN-YFKPBYRVSA-N -1 1 156.141 -0.164 10 0 ABAEMM C[C@@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C[N@H+]1C 253484987 572692352 /nfs/dbraw/zinc/69/23/52/572692352.db2.gz LDNODCWKOMLRJC-SRQIZXRXSA-N -1 1 187.195 -0.278 10 0 ABAEMM C[C@@H]1[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C[N@H+]1C 253484986 572692550 /nfs/dbraw/zinc/69/25/50/572692550.db2.gz LDNODCWKOMLRJC-NGJCXOISSA-N -1 1 187.195 -0.278 10 0 ABAEMM C[C@@H](N[C@H]1CCN(C)C1=O)C(=O)[O-] 70583740 572703182 /nfs/dbraw/zinc/70/31/82/572703182.db2.gz IHSGFPXVDOFKFL-RITPCOANSA-N -1 1 186.211 -0.720 10 0 ABAEMM CNC(=O)[C@@H](C)N1CC(C(=O)[O-])C1 70569515 572703602 /nfs/dbraw/zinc/70/36/02/572703602.db2.gz XWWZWMYYIDZGPB-RXMQYKEDSA-N -1 1 186.211 -0.863 10 0 ABAEMM C[C@H](N[C@H]1CCN(C)C1=O)C(=O)[O-] 70583739 572704275 /nfs/dbraw/zinc/70/42/75/572704275.db2.gz IHSGFPXVDOFKFL-WDSKDSINSA-N -1 1 186.211 -0.720 10 0 ABAEMM C[C@@H](N[C@@H]1CCN(C)C1=O)C(=O)[O-] 70583738 572704301 /nfs/dbraw/zinc/70/43/01/572704301.db2.gz IHSGFPXVDOFKFL-PHDIDXHHSA-N -1 1 186.211 -0.720 10 0 ABAEMM CNC(=O)[C@H](C)N1CC(C(=O)[O-])C1 70569514 572704372 /nfs/dbraw/zinc/70/43/72/572704372.db2.gz XWWZWMYYIDZGPB-YFKPBYRVSA-N -1 1 186.211 -0.863 10 0 ABAEMM CN1CC[C@H](N2CC(C(=O)[O-])C2)C1=O 70583815 572704877 /nfs/dbraw/zinc/70/48/77/572704877.db2.gz LQWICRUTMDJNIS-ZETCQYMHSA-N -1 1 198.222 -0.767 10 0 ABAEMM C[C@H](N[C@@H]1CCN(C)C1=O)C(=O)[O-] 70583737 572705699 /nfs/dbraw/zinc/70/56/99/572705699.db2.gz IHSGFPXVDOFKFL-NTSWFWBYSA-N -1 1 186.211 -0.720 10 0 ABAEMM CN(CCF)[C@H]1COC[C@@H]1C(=O)[O-] 87776410 572709140 /nfs/dbraw/zinc/70/91/40/572709140.db2.gz LXHRSQJKRRLGGT-BQBZGAKWSA-N -1 1 191.202 -0.013 10 0 ABAEMM CO[P@](=O)([O-])CN(C)CC(=O)[O-] 238427733 572709152 /nfs/dbraw/zinc/70/91/52/572709152.db2.gz SMWPCSNRYMUQIV-UHFFFAOYSA-N -1 1 197.127 -0.208 10 0 ABAEMM CN(CCF)[C@@H]1COC[C@@H]1C(=O)[O-] 87776409 572710442 /nfs/dbraw/zinc/71/04/42/572710442.db2.gz LXHRSQJKRRLGGT-NKWVEPMBSA-N -1 1 191.202 -0.013 10 0 ABAEMM CN1CCN2C(=O)C[C@H](C(=O)[O-])[C@@H]2C1 250381949 572715777 /nfs/dbraw/zinc/71/57/77/572715777.db2.gz MJWIRHPHIKCFHO-BQBZGAKWSA-N -1 1 198.222 -0.767 10 0 ABAEMM CN1CCN2C(=O)C[C@H](C(=O)[O-])[C@H]2C1 250381956 572720545 /nfs/dbraw/zinc/72/05/45/572720545.db2.gz MJWIRHPHIKCFHO-NKWVEPMBSA-N -1 1 198.222 -0.767 10 0 ABAEMM Cn1ccnc1C/C=C(\N)C(=O)[O-] 308099261 572723241 /nfs/dbraw/zinc/72/32/41/572723241.db2.gz DKTGCDXPLXLGSH-KXFIGUGUSA-N -1 1 181.195 -0.110 10 0 ABAEMM O=[P@@]([O-])(O)/C=C\C[C@@H](O)CO 307885214 572723695 /nfs/dbraw/zinc/72/36/95/572723695.db2.gz WORUSLYBCQQFOX-QIEJCOPWSA-N -1 1 182.112 -0.579 10 0 ABAEMM O=[P@@]([O-])(O)/C=C\C[C@H](O)CO 307885215 572725184 /nfs/dbraw/zinc/72/51/84/572725184.db2.gz WORUSLYBCQQFOX-RUMHISQWSA-N -1 1 182.112 -0.579 10 0 ABAEMM C[NH2+][C@H](C)CP(=O)([O-])[O-] 196662971 572729510 /nfs/dbraw/zinc/72/95/10/572729510.db2.gz WTZRXKUWOBEBHR-SCSAIBSYSA-N -1 1 153.118 -0.228 10 0 ABAEMM C[NH2+][C@@H](C)CP(=O)([O-])[O-] 196662963 572729943 /nfs/dbraw/zinc/72/99/43/572729943.db2.gz WTZRXKUWOBEBHR-BYPYZUCNSA-N -1 1 153.118 -0.228 10 0 ABAEMM CCCOc1nc(OC)[n-]c(=NN)n1 87877741 572740684 /nfs/dbraw/zinc/74/06/84/572740684.db2.gz SIJKZINUQAJGDQ-UHFFFAOYSA-N -1 1 199.214 -0.045 10 0 ABAEMM CCCOc1nc(=NN)nc(OC)[n-]1 87877741 572740689 /nfs/dbraw/zinc/74/06/89/572740689.db2.gz SIJKZINUQAJGDQ-UHFFFAOYSA-N -1 1 199.214 -0.045 10 0 ABAEMM COC(=O)Cn1c(N)n[n-]c1=S 70881266 572747647 /nfs/dbraw/zinc/74/76/47/572747647.db2.gz JTHXOVHFJKXEHQ-UHFFFAOYSA-N -1 1 188.212 -0.304 10 0 ABAEMM CCN(C/C=C\C(=O)[O-])CC(N)=O 308113595 572755356 /nfs/dbraw/zinc/75/53/56/572755356.db2.gz MPVZWXQKFHTSII-ARJAWSKDSA-N -1 1 186.211 -0.566 10 0 ABAEMM C/C=C\S(=O)(=O)C[C@@H](N)C(=O)[O-] 307918760 572769656 /nfs/dbraw/zinc/76/96/56/572769656.db2.gz WEWVROPIRLNUKY-RLUJCOFPSA-N -1 1 193.224 -0.653 10 0 ABAEMM Cn1cc(/C=C(\N)C(=O)[O-])cn1 307926211 572775406 /nfs/dbraw/zinc/77/54/06/572775406.db2.gz HDXAIDQBMWCAHL-KXFIGUGUSA-N -1 1 167.168 -0.196 10 0 ABAEMM C[C@@H]1OCC([O-])=CC1=O 141558453 572776613 /nfs/dbraw/zinc/77/66/13/572776613.db2.gz XYECRJWDSXERFR-BYPYZUCNSA-N -1 1 128.127 -0.067 10 0 ABAEMM C[C@@](O)(CC(O)C=O)C(=O)[O-] 307767045 572789690 /nfs/dbraw/zinc/78/96/90/572789690.db2.gz ACVJKNROIPJTBS-FNMXCOMKSA-N -1 1 162.141 -0.744 10 0 ABAEMM C[C@](O)(CC(O)C=O)C(=O)[O-] 307767044 572790235 /nfs/dbraw/zinc/79/02/35/572790235.db2.gz ACVJKNROIPJTBS-DNDNTSGYSA-N -1 1 162.141 -0.744 10 0 ABAEMM CC(=O)N[C@@H](CN1CCC1)C(=O)[O-] 308128278 572790521 /nfs/dbraw/zinc/79/05/21/572790521.db2.gz CFSNIIYYFUCUPT-ZETCQYMHSA-N -1 1 186.211 -0.719 10 0 ABAEMM O=C([O-])c1cncnc1CNCCO 236503638 572792150 /nfs/dbraw/zinc/79/21/50/572792150.db2.gz BMHXMNJZWOOTIJ-UHFFFAOYSA-N -1 1 197.194 -0.743 10 0 ABAEMM COc1nccc([C@@H](N)C(=O)[O-])n1 75067810 572798794 /nfs/dbraw/zinc/79/87/94/572798794.db2.gz JGVXQHUBARRULA-RXMQYKEDSA-N -1 1 183.167 -0.430 10 0 ABAEMM COc1nccc([C@H](N)C(=O)[O-])n1 75067809 572800164 /nfs/dbraw/zinc/80/01/64/572800164.db2.gz JGVXQHUBARRULA-YFKPBYRVSA-N -1 1 183.167 -0.430 10 0 ABAEMM COC(=O)C=C([O-])c1c[nH]nn1 75085427 572808286 /nfs/dbraw/zinc/80/82/86/572808286.db2.gz RJGGPNIDUNXKBA-UHFFFAOYSA-N -1 1 169.140 -0.450 10 0 ABAEMM COc1n[nH]c(C)c1[C@@H](N)C(=O)[O-] 75086272 572808926 /nfs/dbraw/zinc/80/89/26/572808926.db2.gz SWAFSSHWFGFFFH-RXMQYKEDSA-N -1 1 185.183 -0.189 10 0 ABAEMM COc1ncnc([C@H](N)C(=O)[O-])c1C 75087328 572811113 /nfs/dbraw/zinc/81/11/13/572811113.db2.gz QNNGLYRQJBPTQG-YFKPBYRVSA-N -1 1 197.194 -0.122 10 0 ABAEMM COc1ncnc([C@@H](N)C(=O)[O-])c1C 75087330 572811149 /nfs/dbraw/zinc/81/11/49/572811149.db2.gz QNNGLYRQJBPTQG-RXMQYKEDSA-N -1 1 197.194 -0.122 10 0 ABAEMM CC([O-])=C(C(N)=O)C(=O)C(F)(F)F 308134870 572815200 /nfs/dbraw/zinc/81/52/00/572815200.db2.gz DQIVZAQUMKQMMG-GSVOUGTGSA-N -1 1 197.112 -0.192 10 0 ABAEMM CC([O-])=C(C(N)=O)C(=O)C(F)(F)F 308134871 572815642 /nfs/dbraw/zinc/81/56/42/572815642.db2.gz DQIVZAQUMKQMMG-VKHMYHEASA-N -1 1 197.112 -0.192 10 0 ABAEMM C[C@H](C(=O)[O-])[C@H]1C[S@@](=O)CCN1 75119572 572819972 /nfs/dbraw/zinc/81/99/72/572819972.db2.gz XEIXJMYWUQOYKV-DFEJBLNRSA-N -1 1 191.252 -0.572 10 0 ABAEMM C[C@H](C(=O)[O-])[C@@H]1C[S@@](=O)CCN1 75119566 572820353 /nfs/dbraw/zinc/82/03/53/572820353.db2.gz XEIXJMYWUQOYKV-AWXIBCPOSA-N -1 1 191.252 -0.572 10 0 ABAEMM CCN(C)C(=O)N[C@H](C)c1nn[n-]n1 85968568 572837463 /nfs/dbraw/zinc/83/74/63/572837463.db2.gz FJUCQYHETXOZMH-RXMQYKEDSA-N -1 1 198.230 -0.078 10 0 ABAEMM O=C([O-])CONC(=O)Cc1cc[nH]n1 85939210 572840356 /nfs/dbraw/zinc/84/03/56/572840356.db2.gz WUDBLFUNURCTGD-UHFFFAOYSA-N -1 1 199.166 -0.915 10 0 ABAEMM COCc1[n-]c(C=O)nc1C(N)=O 75407886 572843624 /nfs/dbraw/zinc/84/36/24/572843624.db2.gz RWHODPUQQRXNLD-UHFFFAOYSA-N -1 1 183.167 -0.533 10 0 ABAEMM COCc1nc(C=O)[n-]c1C(N)=O 75407886 572843628 /nfs/dbraw/zinc/84/36/28/572843628.db2.gz RWHODPUQQRXNLD-UHFFFAOYSA-N -1 1 183.167 -0.533 10 0 ABAEMM N#CNS(=O)(=O)CCCC(=O)[O-] 86085243 572859878 /nfs/dbraw/zinc/85/98/78/572859878.db2.gz GGXKFAVWRLTPRG-UHFFFAOYSA-N -1 1 192.196 -0.748 10 0 ABAEMM O=S(=O)(c1ncc[n-]1)c1ncc[nH]1 71621456 572862368 /nfs/dbraw/zinc/86/23/68/572862368.db2.gz SDGHXWKVBZYHRR-UHFFFAOYSA-N -1 1 198.207 -0.034 10 0 ABAEMM O=C([O-])C[NH2+][C@@H](CC(=O)[O-])C(F)F 238610060 572862871 /nfs/dbraw/zinc/86/28/71/572862871.db2.gz BDOPSRRZJHHAAG-VKHMYHEASA-N -1 1 197.137 -0.231 10 0 ABAEMM O=C([O-])C[NH2+][C@H](CC(=O)[O-])C(F)F 238610422 572863002 /nfs/dbraw/zinc/86/30/02/572863002.db2.gz BDOPSRRZJHHAAG-GSVOUGTGSA-N -1 1 197.137 -0.231 10 0 ABAEMM Cc1c([O-])nc(N(C)N)[nH]c1=O 75558703 572865236 /nfs/dbraw/zinc/86/52/36/572865236.db2.gz CRNPFCPHVGHJDG-UHFFFAOYSA-N -1 1 170.172 -0.906 10 0 ABAEMM COC(=O)c1cn(N)c(=O)cc1[O-] 75576382 572870173 /nfs/dbraw/zinc/87/01/73/572870173.db2.gz MWPTTXJNNWSJKY-UHFFFAOYSA-N -1 1 184.151 -0.946 10 0 ABAEMM CCc1c([O-])nc(N(C)N)[nH]c1=O 75576497 572870452 /nfs/dbraw/zinc/87/04/52/572870452.db2.gz ARFYKCWZTUZALJ-UHFFFAOYSA-N -1 1 184.199 -0.652 10 0 ABAEMM O=C([N-]OCCO)[C@H]1CCC[C@@H]1O 308156931 572871825 /nfs/dbraw/zinc/87/18/25/572871825.db2.gz BKHDNMPLIRPVFG-BQBZGAKWSA-N -1 1 189.211 -0.813 10 0 ABAEMM CC(=O)NCCN(C)/C=C\C(=O)[O-] 308161943 572878785 /nfs/dbraw/zinc/87/87/85/572878785.db2.gz NBDJVZPVVRERCZ-HYXAFXHYSA-N -1 1 186.211 -0.347 10 0 ABAEMM CCO[N-]C(=O)C[N@H+]1CC[C@@H](O)C1 308158733 572880078 /nfs/dbraw/zinc/88/00/78/572880078.db2.gz CLWMZRSXQZBSME-SSDOTTSWSA-N -1 1 188.227 -0.879 10 0 ABAEMM Cc1nc(CNCC(=O)[O-])n[nH]1 307971626 572880771 /nfs/dbraw/zinc/88/07/71/572880771.db2.gz YEIDELYIARVWOG-UHFFFAOYSA-N -1 1 170.172 -0.713 10 0 ABAEMM C[C@H](C(=O)[O-])c1c(O)nc(N)[nH]c1=O 75601051 572883832 /nfs/dbraw/zinc/88/38/32/572883832.db2.gz WMPLOLLFQSCGCG-REOHCLBHSA-N -1 1 199.166 -0.754 10 0 ABAEMM C[C@@H](C(=O)[O-])c1c(O)nc(N)[nH]c1=O 75601052 572884745 /nfs/dbraw/zinc/88/47/45/572884745.db2.gz WMPLOLLFQSCGCG-UWTATZPHSA-N -1 1 199.166 -0.754 10 0 ABAEMM Cn1cnc(-c2n[n-]nc2C=O)n1 75617197 572887074 /nfs/dbraw/zinc/88/70/74/572887074.db2.gz FIHLFOZSORFJOE-UHFFFAOYSA-N -1 1 178.155 -0.587 10 0 ABAEMM Cc1noc(-c2[n-]nnc2C=O)n1 75616816 572888155 /nfs/dbraw/zinc/88/81/55/572888155.db2.gz CGKQUSRKQZFPEH-UHFFFAOYSA-N -1 1 179.139 -0.024 10 0 ABAEMM Cc1noc(-c2n[n-]nc2C=O)n1 75616816 572888165 /nfs/dbraw/zinc/88/81/65/572888165.db2.gz CGKQUSRKQZFPEH-UHFFFAOYSA-N -1 1 179.139 -0.024 10 0 ABAEMM CC(=O)c1n[n-]nc1-c1ncn(C)n1 75615650 572888198 /nfs/dbraw/zinc/88/81/98/572888198.db2.gz UPOCQCDQBWSHKF-UHFFFAOYSA-N -1 1 192.182 -0.197 10 0 ABAEMM CC(=O)c1n[n-]nc1-c1nccnn1 75615517 572888364 /nfs/dbraw/zinc/88/83/64/572888364.db2.gz JXZRUCQHDRTHOK-UHFFFAOYSA-N -1 1 190.166 -0.141 10 0 ABAEMM Cc1nc(-c2n[n-]nc2C=O)no1 75616820 572888678 /nfs/dbraw/zinc/88/86/78/572888678.db2.gz LJSNDDHALHPQTQ-UHFFFAOYSA-N -1 1 179.139 -0.024 10 0 ABAEMM Cc1nnc(-c2n[n-]nc2C=O)o1 75616822 572889700 /nfs/dbraw/zinc/88/97/00/572889700.db2.gz IDMFJRFFSBJFOZ-UHFFFAOYSA-N -1 1 179.139 -0.024 10 0 ABAEMM C/C=C/S(=O)(=O)C[C@@H](N)C(=O)[O-] 238024157 572914346 /nfs/dbraw/zinc/91/43/46/572914346.db2.gz WEWVROPIRLNUKY-WVSAJJKCSA-N -1 1 193.224 -0.653 10 0 ABAEMM C/C=C/S(=O)(=O)C[C@H](N)C(=O)[O-] 238024186 572915006 /nfs/dbraw/zinc/91/50/06/572915006.db2.gz WEWVROPIRLNUKY-HRJJCQLASA-N -1 1 193.224 -0.653 10 0 ABAEMM COCCC[C@H](N)c1n[nH]c(=O)[n-]1 88001849 572916390 /nfs/dbraw/zinc/91/63/90/572916390.db2.gz WERBEKNMXPBCMT-YFKPBYRVSA-N -1 1 186.215 -0.476 10 0 ABAEMM COCCC[C@@H](N)c1n[nH]c(=O)[n-]1 88001850 572917658 /nfs/dbraw/zinc/91/76/58/572917658.db2.gz WERBEKNMXPBCMT-RXMQYKEDSA-N -1 1 186.215 -0.476 10 0 ABAEMM CC(C)(C)OC[C@H](N)C(=O)[N-]C#N 308188282 572917688 /nfs/dbraw/zinc/91/76/88/572917688.db2.gz LKWACIGLTOZKMG-LURJTMIESA-N -1 1 185.227 -0.274 10 0 ABAEMM C[C@H]1C[C@@H]1CC(=O)[N-]OCC(N)=O 308194700 572923580 /nfs/dbraw/zinc/92/35/80/572923580.db2.gz QANXXKKDQKIMHF-NTSWFWBYSA-N -1 1 186.211 -0.434 10 0 ABAEMM C[C@H]1C[C@H]1CC(=O)[N-]OCC(N)=O 308194703 572923859 /nfs/dbraw/zinc/92/38/59/572923859.db2.gz QANXXKKDQKIMHF-WDSKDSINSA-N -1 1 186.211 -0.434 10 0 ABAEMM C[C@@H]1C[C@H]1CC(=O)[N-]OCC(N)=O 308194702 572924220 /nfs/dbraw/zinc/92/42/20/572924220.db2.gz QANXXKKDQKIMHF-RITPCOANSA-N -1 1 186.211 -0.434 10 0 ABAEMM C[C@@H](NC1(C(=O)[O-])CCC1)C(N)=O 88049568 572942454 /nfs/dbraw/zinc/94/24/54/572942454.db2.gz NNIYIJMNHWHJLU-RXMQYKEDSA-N -1 1 186.211 -0.543 10 0 ABAEMM 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