smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc(CSc2nnnn2-c2ccccc2)nc(N2CCN(c3ccccc3)CC2)[n-]1 ZINC000008758029 132293120 /nfs/dbraw/zinc/29/31/20/132293120.db2.gz DRJOCGQPAGZIFH-UHFFFAOYSA-N -1 3 446.540 2.365 50 0 IEAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CCN(CCc4ccccn4)CC3)cc2O1 ZINC000020592140 520274967 /nfs/dbraw/zinc/27/49/67/520274967.db2.gz RDMGNRHGRLOVSK-UHFFFAOYSA-N -1 3 439.512 2.297 50 0 IEAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CCN(CCc4ccncc4)CC3)cc2O1 ZINC000020592210 520275226 /nfs/dbraw/zinc/27/52/26/520275226.db2.gz SAQNXKBRKVIYFC-UHFFFAOYSA-N -1 3 439.512 2.297 50 0 IEAAHM CCCCN(C)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3cc(C)n(C)n3)o2)cc1 ZINC000012443071 520430023 /nfs/dbraw/zinc/43/00/23/520430023.db2.gz PVINACDCJOXYQX-UHFFFAOYSA-N -1 3 432.506 2.451 50 0 IEAAHM CCOc1ccccc1N1CCN(C(=O)CC[N-]S(=O)(=O)c2ccccc2F)CC1 ZINC000012523613 521515523 /nfs/dbraw/zinc/51/55/23/521515523.db2.gz XGPWFBGSVYZYAE-UHFFFAOYSA-N -1 3 435.521 2.242 50 0 IEAAHM C[C@H]1Oc2ccc(NC(=O)c3ccccc3SC[C@]3(C)NC(=O)[N-]C3=O)cc2NC1=O ZINC000012783829 525064402 /nfs/dbraw/zinc/06/44/02/525064402.db2.gz QIEDCMZRCZIUPE-FIKIJFGZSA-N -1 3 440.481 2.349 50 0 IEAAHM COc1nn(C)cc1C(=O)[N-]c1nnc(SCC(=O)NCc2ccc(F)cc2)s1 ZINC000021011205 525089862 /nfs/dbraw/zinc/08/98/62/525089862.db2.gz GZWDEEJEDWDFLE-UHFFFAOYSA-N -1 3 436.494 2.080 50 0 IEAAHM CCOc1cc([C@@H]2NC(=S)N=C(C)C2C(=O)OC)cc(I)c1[O-] ZINC000000683709 555539012 /nfs/dbraw/zinc/53/90/12/555539012.db2.gz ZQBNDXCEMFDPRI-LBPRGKRZSA-N -1 3 448.282 2.361 50 0 IEAAHM CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)Nc2c[nH]c(=O)[n-]c2=O)c1 ZINC000002900986 555860605 /nfs/dbraw/zinc/86/06/05/555860605.db2.gz DSHGJIOFOKTOHN-UHFFFAOYSA-N -1 3 429.477 2.285 50 0 IEAAHM CCOC(=O)C(C=Nc1ccc([C@]([O-])(C(=O)OCC)C(F)(F)F)cc1)C(=O)OCC ZINC000008629619 556194157 /nfs/dbraw/zinc/19/41/57/556194157.db2.gz NSADHMIBEJDQGB-SFHVURJKSA-N -1 3 433.379 2.422 50 0 IEAAHM C[C@H](OC(=O)C1CCN(C(=O)c2ccco2)CC1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032747057 556315665 /nfs/dbraw/zinc/31/56/65/556315665.db2.gz INTPDOSGHBORMH-AWEZNQCLSA-N -1 3 448.497 2.318 50 0 IEAAHM Cc1nn(Cn2ccc(C(=O)N3NC(C)=C[C@@]3([O-])C(F)(F)F)n2)c(C)c1Br ZINC000013959758 556346671 /nfs/dbraw/zinc/34/66/71/556346671.db2.gz LTMOZORZIWHBQT-CQSZACIVSA-N -1 3 449.231 2.437 50 0 IEAAHM O=C(c1ccccc1[O-])N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000014182475 556382801 /nfs/dbraw/zinc/38/28/01/556382801.db2.gz YHPOFWROJWKUJI-UHFFFAOYSA-N -1 3 425.304 2.301 50 0 IEAAHM COc1ccc(NC(=O)CSCC(N)=O)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000012976395 556421961 /nfs/dbraw/zinc/42/19/61/556421961.db2.gz LNSUWKAHWXZPSN-UHFFFAOYSA-N -1 3 443.934 2.306 50 0 IEAAHM C[C@H](OC(=O)CC[C@H]1NC(=O)[N-]C1=O)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 ZINC000032689196 556439637 /nfs/dbraw/zinc/43/96/37/556439637.db2.gz FFHDZCMCBAVKCY-DZGCQCFKSA-N -1 3 441.488 2.028 50 0 IEAAHM COC(=O)c1ccc(F)c(S(=O)(=O)[N-]c2ccc(CN3CCC[C@H](C(N)=O)C3)cc2)c1 ZINC000072275472 556455020 /nfs/dbraw/zinc/45/50/20/556455020.db2.gz HFZWIBPJTRSBHH-INIZCTEOSA-N -1 3 449.504 2.110 50 0 IEAAHM COC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(I)c([O-])c(OC)c1 ZINC000015015934 556485125 /nfs/dbraw/zinc/48/51/25/556485125.db2.gz JOKOJTYPACVODV-LBPRGKRZSA-N -1 3 432.214 2.149 50 0 IEAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCC1(N2CCOCC2)CCCCC1 ZINC000029968668 556487657 /nfs/dbraw/zinc/48/76/57/556487657.db2.gz NCUQVYYOVPYZEA-GOSISDBHSA-N -1 3 443.635 2.202 50 0 IEAAHM NC(=O)c1c2c(sc1NC(=O)CN1CCC(C(=O)Nc3ccccc3[O-])CC1)CCC2 ZINC000015042829 556489863 /nfs/dbraw/zinc/48/98/63/556489863.db2.gz SJMHOGRZBJLRFS-UHFFFAOYSA-N -1 3 442.541 2.331 50 0 IEAAHM Cc1c([O-])ccc2c(C)c(CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=O)oc12 ZINC000013556643 556516839 /nfs/dbraw/zinc/51/68/39/556516839.db2.gz KXVYHDQLLGIJMB-UHFFFAOYSA-N -1 3 444.509 2.054 50 0 IEAAHM CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)[N-]c2cc(-c3ccc(C)cc3)no2)c1 ZINC000032721418 556532368 /nfs/dbraw/zinc/53/23/68/556532368.db2.gz VITPPSWLIWIZGF-UHFFFAOYSA-N -1 3 444.513 2.481 50 0 IEAAHM CCOC(=O)c1ccc(S(=O)(=O)[N-]C[C@H](C)C(=O)OC(C)C)c(Br)c1 ZINC000072307398 556562388 /nfs/dbraw/zinc/56/23/88/556562388.db2.gz WVBQRAOCFUVOQM-NSHDSACASA-N -1 3 436.324 2.492 50 0 IEAAHM O=S(=O)([N-]Cc1ccc(N2CCOCC2)nc1)c1ccc(F)cc1Br ZINC000032927796 556656515 /nfs/dbraw/zinc/65/65/15/556656515.db2.gz ZHNDNAQLYYZSFZ-UHFFFAOYSA-N -1 3 430.299 2.298 50 0 IEAAHM C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccc(N4CCCC4)cc3)cc2)C1=O ZINC000011858241 556663625 /nfs/dbraw/zinc/66/36/25/556663625.db2.gz LFOKSJAFCIFEMQ-HNNXBMFYSA-N -1 3 449.554 2.400 50 0 IEAAHM CCOc1cc(C(=O)NN=c2nc(OC)cc[n-]2)ccc1OCC(=O)N1CCCCC1 ZINC000069950477 556747556 /nfs/dbraw/zinc/74/75/56/556747556.db2.gz FRANGSHAHDYZIP-UHFFFAOYSA-N -1 3 429.477 2.032 50 0 IEAAHM COc1ccc([C@@H]2N[C@H](C(=O)[O-])CS2)cc1CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000061991185 556763538 /nfs/dbraw/zinc/76/35/38/556763538.db2.gz MHTNSZSQTDOLMT-CZMAPVLFSA-N -1 3 441.553 2.264 50 0 biogenic IEAAHM C[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)OCC(=O)c1ccc(Cl)cc1 ZINC000003231857 556806277 /nfs/dbraw/zinc/80/62/77/556806277.db2.gz JYTFSHPQQWEQFE-JTQLQIEISA-N -1 3 439.902 2.438 50 0 IEAAHM O=C(C[N-]S(=O)(=O)c1cccs1)N1CCO[C@H](c2ccc(Br)cc2)C1 ZINC000072036424 557022754 /nfs/dbraw/zinc/02/27/54/557022754.db2.gz VDPBUKPZKBXBKP-AWEZNQCLSA-N -1 3 445.360 2.389 50 0 IEAAHM Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3cc4c(cc3Br)OCCO4)ccc21 ZINC000023018940 557058134 /nfs/dbraw/zinc/05/81/34/557058134.db2.gz GUMKFFBIOKMZDH-UHFFFAOYSA-N -1 3 441.259 2.466 50 0 IEAAHM Cc1c2c(=O)[n-]n(C)c2[nH]c(=O)c1CCC(=O)NCc1ccnc(OCc2ccccc2)c1 ZINC000048341140 557070425 /nfs/dbraw/zinc/07/04/25/557070425.db2.gz SZWKHIDUYDETTC-UHFFFAOYSA-N -1 3 447.495 2.086 50 0 IEAAHM C[C@@H](Sc1n[n-]c(COc2ccc(Cl)cc2)n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000023270895 557081413 /nfs/dbraw/zinc/08/14/13/557081413.db2.gz DOIOXXQQZZVRSB-DGCLKSJQSA-N -1 3 444.966 2.163 50 0 IEAAHM CCOC(=O)c1c([N-]C(=O)COC(=O)Cc2ccc3c(c2)OCCO3)oc(C)c1C(C)=O ZINC000017708307 557108679 /nfs/dbraw/zinc/10/86/79/557108679.db2.gz ZTLIBSBMWMKQFG-UHFFFAOYSA-N -1 3 445.424 2.463 50 0 IEAAHM O=C(c1cncc(Br)c1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011450637 557148983 /nfs/dbraw/zinc/14/89/83/557148983.db2.gz FCNVPDAOBXAIMG-UHFFFAOYSA-N -1 3 430.349 2.489 50 0 IEAAHM O=C(C[N-]S(=O)(=O)c1ccccc1F)NC[C@@H]1CCCN1c1nc2ccccc2o1 ZINC000206772310 557162164 /nfs/dbraw/zinc/16/21/64/557162164.db2.gz ODXRTQPPRQZZAW-AWEZNQCLSA-N -1 3 432.477 2.030 50 0 IEAAHM COc1ccc(NC(=O)C[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1-c1nnn[n-]1 ZINC000218348342 557194134 /nfs/dbraw/zinc/19/41/34/557194134.db2.gz VVTGMRXXXWEBAD-HNNXBMFYSA-N -1 3 425.401 2.133 50 0 IEAAHM COc1ccc(NC(=O)C[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1-c1nn[n-]n1 ZINC000218348342 557194136 /nfs/dbraw/zinc/19/41/36/557194136.db2.gz VVTGMRXXXWEBAD-HNNXBMFYSA-N -1 3 425.401 2.133 50 0 IEAAHM O=C(CN1CCC([N-]S(=O)(=O)c2cccs2)CC1)NCCc1c[nH]c2ccccc12 ZINC000010988946 557211548 /nfs/dbraw/zinc/21/15/48/557211548.db2.gz UJIHUJNZESYADM-UHFFFAOYSA-N -1 3 446.598 2.331 50 0 IEAAHM O=c1c(CN2CCOCC2)coc([O-])c1CN1CCN(Cc2cccc(Cl)c2)CC1 ZINC000101410307 557284085 /nfs/dbraw/zinc/28/40/85/557284085.db2.gz UUCCDGYFIWAMMP-UHFFFAOYSA-N -1 3 433.936 2.149 50 0 IEAAHM O=c1occ(CN2CCOCC2)c([O-])c1CN1CCN(Cc2cccc(Cl)c2)CC1 ZINC000101410307 557284087 /nfs/dbraw/zinc/28/40/87/557284087.db2.gz UUCCDGYFIWAMMP-UHFFFAOYSA-N -1 3 433.936 2.149 50 0 IEAAHM CCOc1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc([O-])ccc5[C@H]4[C@@H]3C2=O)cc1 ZINC000226872228 557810201 /nfs/dbraw/zinc/81/02/01/557810201.db2.gz ILZMDKUUNVHAOI-XYJFISCASA-N -1 3 438.461 2.269 50 0 IEAAHM CC[C@@](C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000008690851 562963337 /nfs/dbraw/zinc/96/33/37/562963337.db2.gz IVBVVOVYPYPZNZ-IERDGZPVSA-N -1 3 434.562 2.292 50 0 IEAAHM Cc1ccc(C[N-]S(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)o1 ZINC000009274311 562968753 /nfs/dbraw/zinc/96/87/53/562968753.db2.gz IHQBIFOSMXKOPL-UHFFFAOYSA-N -1 3 429.429 2.397 50 0 IEAAHM C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccco4)o3)cc2)C[C@H](C)O1 ZINC000009427828 562970518 /nfs/dbraw/zinc/97/05/18/562970518.db2.gz PLDGUNMSIUJWCI-STQMWFEESA-N -1 3 432.458 2.380 50 0 IEAAHM O=C(CC[N-]S(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2 ZINC000013136194 562985110 /nfs/dbraw/zinc/98/51/10/562985110.db2.gz QUIONQXXPSSDAT-UHFFFAOYSA-N -1 3 447.332 2.224 50 0 IEAAHM COc1ccc([O-])c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]23)c1 ZINC000001072007 568655132 /nfs/dbraw/zinc/65/51/32/568655132.db2.gz UEGQDGLWFFLESP-VWXURSGXSA-N -1 3 430.844 2.348 50 0 IEAAHM Cc1nn(-c2ccccc2)c2ncc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c([O-])c12 ZINC000015391738 568761653 /nfs/dbraw/zinc/76/16/53/568761653.db2.gz KBKSOOFWMGRZTM-UHFFFAOYSA-N -1 3 431.452 2.213 50 0 IEAAHM COc1ccc(OS(=O)(=O)c2ccccc2)c([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)c1 ZINC000015833014 568842553 /nfs/dbraw/zinc/84/25/53/568842553.db2.gz CZVQOHNJGHJTLX-SFHVURJKSA-N -1 3 449.510 2.464 50 0 IEAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)NC[C@@H](C)c2ccccc2)cc1 ZINC000009794326 568884288 /nfs/dbraw/zinc/88/42/88/568884288.db2.gz XTKGNSQKOPKBNB-QFQMRYFISA-N -1 3 430.526 2.348 50 0 IEAAHM COc1cccc(CN2CCC[C@]3(CCN(C(=O)Cc4c(C)[n-][nH]c4=O)C3)C2)c1OC ZINC000426514662 568941344 /nfs/dbraw/zinc/94/13/44/568941344.db2.gz MYGDQNGEZKKTPG-QHCPKHFHSA-N -1 3 428.533 2.498 50 0 IEAAHM CCC(C)(C)[N-]S(=O)(=O)c1cc2c(cc1Cl)N(Cc1noc(C)n1)C(=O)CO2 ZINC000065022433 569088925 /nfs/dbraw/zinc/08/89/25/569088925.db2.gz GEAHMNUGWRSHPY-UHFFFAOYSA-N -1 3 428.898 2.424 50 0 IEAAHM CC[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cc(C)ccc2C)cnc1N1CCNCC1 ZINC000065025186 569090380 /nfs/dbraw/zinc/09/03/80/569090380.db2.gz YKVFIANRUYUAQR-QGZVFWFLSA-N -1 3 445.589 2.437 50 0 IEAAHM Cc1cc([N-]C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)on1 ZINC000036389735 569096542 /nfs/dbraw/zinc/09/65/42/569096542.db2.gz WXXGNFXBSGTRIR-ZDUSSCGKSA-N -1 3 446.451 2.335 50 0 IEAAHM CCn1nc(-c2csc(S(=O)(=O)[N-]Cc3ccc(OC)cc3OC)c2)ccc1=O ZINC000065129117 569108786 /nfs/dbraw/zinc/10/87/86/569108786.db2.gz MZMVLWGCRNFIRL-UHFFFAOYSA-N -1 3 435.527 2.487 50 0 IEAAHM C[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)C1=O ZINC000009955355 569151118 /nfs/dbraw/zinc/15/11/18/569151118.db2.gz KWQOFODKFVUVDI-KRWDZBQOSA-N -1 3 442.781 2.019 50 0 IEAAHM C[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)C1=O ZINC000009955356 569151221 /nfs/dbraw/zinc/15/12/21/569151221.db2.gz KWQOFODKFVUVDI-QGZVFWFLSA-N -1 3 442.781 2.019 50 0 IEAAHM C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)[N-]n3cnc4ccccc4c3=O)cc2)C1 ZINC000014604697 569159492 /nfs/dbraw/zinc/15/94/92/569159492.db2.gz UCGAXQFUWGOAJC-HOTGVXAUSA-N -1 3 440.525 2.447 50 0 IEAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1F)N1CCC[C@]2(C1)OC(=O)c1ccccc12 ZINC000207985973 569170222 /nfs/dbraw/zinc/17/02/22/569170222.db2.gz GSVKRDJFYYWLDM-OAQYLSRUSA-N -1 3 432.473 2.182 50 0 IEAAHM COC(=O)C[C@H]1CSCCN1C(=O)c1cc(=O)c2cc(Br)ccc2[n-]1 ZINC000170636907 569178286 /nfs/dbraw/zinc/17/82/86/569178286.db2.gz PPESVQXTVHGPIJ-NSHDSACASA-N -1 3 425.304 2.411 50 0 IEAAHM CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCc1nccn1CC(C)C ZINC000078875099 569319713 /nfs/dbraw/zinc/31/97/13/569319713.db2.gz UWNZXSIVNPAPRM-MRXNPFEDSA-N -1 3 442.582 2.395 50 0 IEAAHM NC(=O)COc1cccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCSCC2)c1 ZINC000096230971 569387458 /nfs/dbraw/zinc/38/74/58/569387458.db2.gz KRKBFVXUAOSSFV-KRWDZBQOSA-N -1 3 434.543 2.296 50 0 IEAAHM CCOC(=O)[C@@]([O-])(CC(=O)Nc1ccc(I)cc1)C(F)(F)F ZINC000002770367 569420770 /nfs/dbraw/zinc/42/07/70/569420770.db2.gz UYFFBBLCMIBTTN-LBPRGKRZSA-N -1 3 431.148 2.476 50 0 IEAAHM NC(=O)c1cc(NC(=O)CSc2nnc([N-]c3ccccc3F)s2)cc(C(N)=O)c1 ZINC000003343908 569446978 /nfs/dbraw/zinc/44/69/78/569446978.db2.gz AZGSNRSYSGRYPB-UHFFFAOYSA-N -1 3 446.489 2.349 50 0 IEAAHM C[C@H](Oc1ccc2ccccc2c1)C(=O)[N-]N1S(=O)(=O)c2ccccc2S1(=O)=O ZINC000003583956 569454383 /nfs/dbraw/zinc/45/43/83/569454383.db2.gz AIYROQCNEJGERC-ZDUSSCGKSA-N -1 3 432.479 2.032 50 0 IEAAHM C[C@@]1(CSc2ccccc2C(=O)Nc2ccc(N3CCOCC3)cc2)NC(=O)[N-]C1=O ZINC000008779716 569475547 /nfs/dbraw/zinc/47/55/47/569475547.db2.gz RNXWQDNZZACKQQ-QFIPXVFZSA-N -1 3 440.525 2.466 50 0 IEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)nc([O-])n(-c2ccccc2OC)c1=O ZINC000009014040 569496635 /nfs/dbraw/zinc/49/66/35/569496635.db2.gz JKQFUBAPTJKCEZ-HXUWFJFHSA-N -1 3 434.452 2.377 50 0 biogenic IEAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)c(C)c2)cc1 ZINC000009096290 569501449 /nfs/dbraw/zinc/50/14/49/569501449.db2.gz AKHGVXJUANYPID-SFHVURJKSA-N -1 3 434.514 2.478 50 0 IEAAHM CCOC([O-])=NC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C ZINC000009314807 569522071 /nfs/dbraw/zinc/52/20/71/569522071.db2.gz GQWHESPHNTTZQG-UHFFFAOYSA-N -1 3 427.523 2.333 50 0 IEAAHM CCOC(=O)[N-]C(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C ZINC000009314807 569522072 /nfs/dbraw/zinc/52/20/72/569522072.db2.gz 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522921288 /nfs/dbraw/zinc/92/12/88/522921288.db2.gz NOLKBNIQQMRWGS-INIZCTEOSA-N -1 3 432.502 2.488 50 0 IEAAHM COc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCc5ccccc5C4)[n-]c(=O)c32)cc1 ZINC000012389008 524612552 /nfs/dbraw/zinc/61/25/52/524612552.db2.gz QAABLNFGVUYOKW-SFHVURJKSA-N -1 3 445.479 2.406 50 0 IEAAHM C[C@@H]1CN(C(C)(C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C3CC3)c2)C[C@@H](C)O1 ZINC000021063310 524890853 /nfs/dbraw/zinc/89/08/53/524890853.db2.gz WWIMFZOAJZVSQU-ZIAGYGMSSA-N -1 3 443.997 2.398 50 0 IEAAHM COc1nn(C)cc1C(=O)[N-]c1nnc(SCC(=O)N2CCc3ccccc32)s1 ZINC000021011278 525089832 /nfs/dbraw/zinc/08/98/32/525089832.db2.gz SRORFKDLCPONAP-UHFFFAOYSA-N -1 3 430.515 2.214 50 0 IEAAHM COc1nn(C)cc1C(=O)[N-]c1nnc(SCC(=O)Nc2nc(C)cs2)s1 ZINC000021011226 525090032 /nfs/dbraw/zinc/09/00/32/525090032.db2.gz XZFHQCKAVLJQBB-UHFFFAOYSA-N -1 3 425.521 2.028 50 0 IEAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000022018699 525511787 /nfs/dbraw/zinc/51/17/87/525511787.db2.gz 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C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000014188681 556387031 /nfs/dbraw/zinc/38/70/31/556387031.db2.gz MYMFKYRLGUGESM-OAHLLOKOSA-N -1 3 433.505 2.370 50 0 IEAAHM C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(OC)c(OC)c2)ccc1Cl ZINC000013148072 556489444 /nfs/dbraw/zinc/48/94/44/556489444.db2.gz NBYSDQOWTGTFCV-UHFFFAOYSA-N -1 3 442.877 2.061 50 0 IEAAHM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000032895728 556515398 /nfs/dbraw/zinc/51/53/98/556515398.db2.gz LYDGKAADCNXSIZ-UHFFFAOYSA-N -1 3 426.926 2.183 50 0 IEAAHM COc1ccc(C)c([N-]S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1 ZINC000011858164 556663163 /nfs/dbraw/zinc/66/31/63/556663163.db2.gz TXIZBONZDBRLDN-UHFFFAOYSA-N -1 3 438.527 2.488 50 0 IEAAHM CC(=O)c1cccc([N-]S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1 ZINC000011858154 556663170 /nfs/dbraw/zinc/66/31/70/556663170.db2.gz ASRZSRVZFLOMLA-UHFFFAOYSA-N -1 3 436.511 2.373 50 0 IEAAHM COc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1Cl 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IEAAHM COc1cc(OC)c(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1OC ZINC000011450835 557149504 /nfs/dbraw/zinc/14/95/04/557149504.db2.gz NMVIOVGKZVKEJG-UHFFFAOYSA-N -1 3 440.543 2.357 50 0 IEAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)NCc1ccc(COCC(F)(F)F)cc1 ZINC000011483783 557152807 /nfs/dbraw/zinc/15/28/07/557152807.db2.gz SQDSLDLOFSODKD-UHFFFAOYSA-N -1 3 435.402 2.475 50 0 IEAAHM Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000011593978 557206855 /nfs/dbraw/zinc/20/68/55/557206855.db2.gz DOHPNCQNDLIOIF-UHFFFAOYSA-N -1 3 440.319 2.498 50 0 IEAAHM CCOC(=O)c1ccc(S(=O)(=O)[N-]C[C@@H](C)C(=O)OC(C)C)c(Br)c1 ZINC000072307397 557318856 /nfs/dbraw/zinc/31/88/56/557318856.db2.gz WVBQRAOCFUVOQM-LLVKDONJSA-N -1 3 436.324 2.492 50 0 IEAAHM COc1ccccc1CC[N-]S(=O)(=O)[C@H]1CON(C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000105050102 557473941 /nfs/dbraw/zinc/47/39/41/557473941.db2.gz VBPUVMRGDMLKIB-SFTDATJTSA-N -1 3 436.530 2.161 50 0 IEAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc3ccccc3o2)c(=O)[n-]c1=O ZINC000003442790 562935907 /nfs/dbraw/zinc/93/59/07/562935907.db2.gz ULBABHQLVKMOHD-UHFFFAOYSA-N -1 3 434.452 2.358 50 0 IEAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1 ZINC000004128212 562942210 /nfs/dbraw/zinc/94/22/10/562942210.db2.gz CYAAMPQBSHNNKR-GOSISDBHSA-N -1 3 444.532 2.358 50 0 IEAAHM CC(C)(CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)N1CCOCC1 ZINC000013002430 562983902 /nfs/dbraw/zinc/98/39/02/562983902.db2.gz GMSGVANSZZBLSU-UHFFFAOYSA-N -1 3 435.521 2.467 50 0 IEAAHM C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccco4)o3)cc2)C[C@H](C)O1 ZINC000013143905 562985233 /nfs/dbraw/zinc/98/52/33/562985233.db2.gz PLDGUNMSIUJWCI-BETUJISGSA-N -1 3 432.458 2.380 50 0 IEAAHM O=C(c1ccc2n[n-]nc2c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 ZINC000025151214 568643325 /nfs/dbraw/zinc/64/33/25/568643325.db2.gz RGMREAJTBHYYRN-UHFFFAOYSA-N -1 3 435.875 2.120 50 0 IEAAHM Cn1cnc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccccc3F)s2)c1 ZINC000064941731 568991283 /nfs/dbraw/zinc/99/12/83/568991283.db2.gz ISTJAIRRCZRJGQ-ZDUSSCGKSA-N -1 3 436.494 2.189 50 0 IEAAHM CCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cnc1N1CCNCC1 ZINC000065025277 569090600 /nfs/dbraw/zinc/09/06/00/569090600.db2.gz JFNSZGDRGCVYOS-UHFFFAOYSA-N -1 3 445.589 2.339 50 0 IEAAHM O=C(c1nnc(-c2csc(S(=O)(=O)[N-]Cc3cccnc3)c2)o1)N1CCCCC1 ZINC000065098898 569104391 /nfs/dbraw/zinc/10/43/91/569104391.db2.gz OGKHNJKMJQVIHK-UHFFFAOYSA-N -1 3 433.515 2.298 50 0 IEAAHM Cc1nc(-c2csc(S(=O)(=O)[N-]CCN(C)C)c2)sc1C(=O)N1CCCC1 ZINC000065116878 569107459 /nfs/dbraw/zinc/10/74/59/569107459.db2.gz SBHVQNMPVHROMC-UHFFFAOYSA-N -1 3 428.605 2.256 50 0 IEAAHM COCc1nc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]32)n[n-]1 ZINC000524733316 569127119 /nfs/dbraw/zinc/12/71/19/569127119.db2.gz HMVVMTDDJDGOBU-LJQANCHMSA-N -1 3 432.440 2.095 50 0 biogenic IEAAHM CS(=O)(=O)[N-]c1ccc(C(=O)C[C@@]2(O)C(=O)Nc3cc(Br)ccc32)cc1 ZINC000170619955 569147528 /nfs/dbraw/zinc/14/75/28/569147528.db2.gz IZIDOXBYFMDUGN-KRWDZBQOSA-N -1 3 439.287 2.233 50 0 IEAAHM COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000013690296 569156602 /nfs/dbraw/zinc/15/66/02/569156602.db2.gz HKTQDXZVYIVLHM-NSHDSACASA-N -1 3 444.918 2.462 50 0 IEAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCN(c2nccs2)CC1 ZINC000014350744 569158617 /nfs/dbraw/zinc/15/86/17/569158617.db2.gz MSMZPANGMKUBHS-LBPRGKRZSA-N -1 3 448.492 2.178 50 0 IEAAHM C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)[N-]n3cnc4ccccc4c3=O)cc2)C1 ZINC000014604694 569159484 /nfs/dbraw/zinc/15/94/84/569159484.db2.gz UCGAXQFUWGOAJC-HZPDHXFCSA-N -1 3 440.525 2.447 50 0 IEAAHM Cc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1 ZINC000017135971 569174472 /nfs/dbraw/zinc/17/44/72/569174472.db2.gz JQFZXFCLSZWLPB-UHFFFAOYSA-N -1 3 448.508 2.274 50 0 IEAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000020280959 569358819 /nfs/dbraw/zinc/35/88/19/569358819.db2.gz HMQYZCSLTGWUQN-QGZVFWFLSA-N -1 3 448.526 2.404 50 0 IEAAHM CC(C)CC(=O)NCCc1ccc(S(=O)(=O)[N-]C[C@@H](C(C)C)N2CCOCC2)s1 ZINC000095455468 569368515 /nfs/dbraw/zinc/36/85/15/569368515.db2.gz FCPCJMPTYROVLM-SFHVURJKSA-N -1 3 445.651 2.088 50 0 IEAAHM O=C1OCC[C@@H]1N1CCC([N-]S(=O)(=O)c2ccc(Br)cc2Cl)CC1 ZINC000095455708 569368678 /nfs/dbraw/zinc/36/86/78/569368678.db2.gz GTGUMPOBGPXAHQ-ZDUSSCGKSA-N -1 3 437.743 2.161 50 0 IEAAHM O=C([C@H]([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccccc1)N1CCOCC1 ZINC000040149879 569492640 /nfs/dbraw/zinc/49/26/40/569492640.db2.gz ZSRQYHPWVMRUQC-QGZVFWFLSA-N -1 3 439.331 2.328 50 0 IEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)n(CCc2ccccc2)c1=O ZINC000009334866 569523242 /nfs/dbraw/zinc/52/32/42/569523242.db2.gz ODRKDSFEGZQUNL-NRFANRHFSA-N -1 3 432.480 2.210 50 0 biogenic IEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(CCc2ccccc2)c1[O-] ZINC000009334866 569523243 /nfs/dbraw/zinc/52/32/43/569523243.db2.gz ODRKDSFEGZQUNL-NRFANRHFSA-N -1 3 432.480 2.210 50 0 biogenic IEAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000009337484 569523583 /nfs/dbraw/zinc/52/35/83/569523583.db2.gz SNOYFQWAXHNOET-INIZCTEOSA-N -1 3 435.502 2.095 50 0 IEAAHM O=C(COC(=O)CC[N-]S(=O)(=O)c1cccs1)Nc1ccc(OC(F)F)cc1 ZINC000009390428 569528719 /nfs/dbraw/zinc/52/87/19/569528719.db2.gz YKPDYDIAONKHBW-UHFFFAOYSA-N -1 3 434.442 2.200 50 0 IEAAHM Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2nc3ccsc3c(=O)[n-]2)cc1 ZINC000009465699 569538006 /nfs/dbraw/zinc/53/80/06/569538006.db2.gz TWFUDGWXTJFGLY-HNNXBMFYSA-N -1 3 433.511 2.190 50 0 IEAAHM O=C([C@@H]([N-]S(=O)(=O)c1ccc(Br)s1)c1ccccc1)N1CCOCC1 ZINC000009559410 569546983 /nfs/dbraw/zinc/54/69/83/569546983.db2.gz CEQPGLIVQRRHMW-HNNXBMFYSA-N -1 3 445.360 2.389 50 0 IEAAHM CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1[O-] ZINC000009562448 569547253 /nfs/dbraw/zinc/54/72/53/569547253.db2.gz CBELBCLGDIBXQR-UHFFFAOYSA-N -1 3 446.525 2.382 50 0 IEAAHM C[C@@H](OC(=O)C[N-]S(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCCc2ccccc21 ZINC000003312029 132263722 /nfs/dbraw/zinc/26/37/22/132263722.db2.gz IYIDJKGWJJIGIZ-LCJXNMAOSA-N -1 3 428.510 2.488 50 0 IEAAHM Cc1nc2sccn2c(=O)c1S(=O)(=O)[N-]c1ccc(N2CCOCC2)c(Cl)c1 ZINC000008594518 132284702 /nfs/dbraw/zinc/28/47/02/132284702.db2.gz VAMMLEVWZVXKEQ-UHFFFAOYSA-N -1 3 440.934 2.355 50 0 IEAAHM COc1cc(Cl)c(NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)cc1OC ZINC000010592909 132336221 /nfs/dbraw/zinc/33/62/21/132336221.db2.gz QAXZITGQKWGSCI-UHFFFAOYSA-N -1 3 436.896 2.157 50 0 IEAAHM COc1cc(OC)c(NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)cc1Cl ZINC000010934433 132336812 /nfs/dbraw/zinc/33/68/12/132336812.db2.gz OJGXLIJVWUPFBD-UHFFFAOYSA-N -1 3 436.896 2.157 50 0 IEAAHM CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CC[C@@H]2NC(=O)[N-]C2=O)CC1 ZINC000020587136 520459002 /nfs/dbraw/zinc/45/90/02/520459002.db2.gz SEHYBNSTLVEPKV-SFHVURJKSA-N -1 3 429.517 2.169 50 0 IEAAHM CCOc1ccc(C(=O)NCC(=O)N(C)Cc2nc3ccsc3c(=O)[n-]2)cc1OCC ZINC000012852084 520904463 /nfs/dbraw/zinc/90/44/63/520904463.db2.gz QGLZBBBNYDDBIN-UHFFFAOYSA-N -1 3 444.513 2.170 50 0 IEAAHM CN(Cc1cnn(-c2ccccc2)c1)C(=O)CC[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000021962698 523505984 /nfs/dbraw/zinc/50/59/84/523505984.db2.gz KQJBQMJZSCTQCG-UHFFFAOYSA-N -1 3 434.468 2.478 50 0 IEAAHM CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000012599123 523563627 /nfs/dbraw/zinc/56/36/27/523563627.db2.gz FLBNVTZIPLRWFR-UHFFFAOYSA-N -1 3 446.916 2.289 50 0 IEAAHM COc1ccc(C(=O)COC(=O)C[N-]S(=O)(=O)C=Cc2ccc(C)cc2)cc1OC ZINC000035684547 523586096 /nfs/dbraw/zinc/58/60/96/523586096.db2.gz OUAHEEUOBUECMY-KHPPLWFESA-N -1 3 433.482 2.328 50 0 IEAAHM C[C@H]1Oc2ccc(NC(=O)c3ccccc3SC[C@@]3(C)NC(=O)[N-]C3=O)cc2NC1=O ZINC000012783819 525063685 /nfs/dbraw/zinc/06/36/85/525063685.db2.gz QIEDCMZRCZIUPE-WSVYEEACSA-N -1 3 440.481 2.349 50 0 IEAAHM Cc1ccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 ZINC000012819467 525523713 /nfs/dbraw/zinc/52/37/13/525523713.db2.gz RYWYEGRFUMHGBR-UHFFFAOYSA-N -1 3 430.498 2.405 50 0 IEAAHM Cc1noc(C)c1S(=O)(=O)[N-]CC[C@@H]1CCCCN1S(=O)(=O)c1cccs1 ZINC000042381721 526553860 /nfs/dbraw/zinc/55/38/60/526553860.db2.gz NNYZZENUWJBHGZ-AWEZNQCLSA-N -1 3 433.577 2.265 50 0 IEAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000012854222 526563029 /nfs/dbraw/zinc/56/30/29/526563029.db2.gz QFTMKAWONPJAGT-IBGZPJMESA-N -1 3 442.466 2.187 50 0 IEAAHM Cc1cccn2c(=O)c(C=C3SC(=S)[N-]C3=O)c(NCCCN3CCOCC3)nc12 ZINC000002232179 555760210 /nfs/dbraw/zinc/76/02/10/555760210.db2.gz TYROURGQOUNXTJ-QINSGFPZSA-N -1 3 445.570 2.466 50 0 IEAAHM Cc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)NC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000002863478 555846035 /nfs/dbraw/zinc/84/60/35/555846035.db2.gz VXDXGJRCLPFYGG-QGZVFWFLSA-N -1 3 427.404 2.488 50 0 IEAAHM O=C(COC(=O)c1sccc1S(=O)(=O)[N-]C1CC1)NCCSc1ccccc1 ZINC000010566864 556069633 /nfs/dbraw/zinc/06/96/33/556069633.db2.gz QKZZCGGSFCNJAJ-UHFFFAOYSA-N -1 3 440.568 2.254 50 0 IEAAHM C[C@@H](OC(=O)c1sccc1S(=O)(=O)[N-]C1CC1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000010563953 556070471 /nfs/dbraw/zinc/07/04/71/556070471.db2.gz PPXPMWUYAKHDJQ-SNVBAGLBSA-N -1 3 438.483 2.102 50 0 IEAAHM COC(=O)c1[n-]n(C(C)(C)CC(C)=O)c2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)c1-2 ZINC000013785773 556308815 /nfs/dbraw/zinc/30/88/15/556308815.db2.gz CEAKHTKIMZBGSD-HIFRSBDPSA-N -1 3 440.283 2.454 50 0 IEAAHM C[C@@H](OC(=O)CC[C@H]1NC(=O)[N-]C1=O)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 ZINC000032689193 556439684 /nfs/dbraw/zinc/43/96/84/556439684.db2.gz FFHDZCMCBAVKCY-UKRRQHHQSA-N -1 3 441.488 2.028 50 0 IEAAHM Cc1c([O-])ccc2c(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc(=O)oc12 ZINC000013062930 556451376 /nfs/dbraw/zinc/45/13/76/556451376.db2.gz MPCOQAPYUSIVPZ-UHFFFAOYSA-N -1 3 428.510 2.455 50 0 IEAAHM Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1[O-] ZINC000015019748 556487811 /nfs/dbraw/zinc/48/78/11/556487811.db2.gz CWAQGPFNXMDZKN-UHFFFAOYSA-N -1 3 447.542 2.218 50 0 IEAAHM COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000015850822 556557377 /nfs/dbraw/zinc/55/73/77/556557377.db2.gz SLKYZZZLMBGEAW-GFCCVEGCSA-N -1 3 445.859 2.231 50 0 IEAAHM O=C(Nc1cccc([N-]S(=O)(=O)c2ccc(N3CCCS3(=O)=O)cc2)c1)C1CC1 ZINC000072313410 556693324 /nfs/dbraw/zinc/69/33/24/556693324.db2.gz OPDWCDLVUHGYRO-UHFFFAOYSA-N -1 3 435.527 2.376 50 0 IEAAHM COC(=O)c1ccccc1NC(=O)C[C@H](CN1CCN(c2ccccc2)CC1)C(=O)[O-] ZINC000061721735 556729997 /nfs/dbraw/zinc/72/99/97/556729997.db2.gz ISRDSVPZWQQUEN-QGZVFWFLSA-N -1 3 425.485 2.325 50 0 IEAAHM NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](c1cccc(C(F)(F)F)c1)[N-]S2(=O)=O ZINC000058465075 556789545 /nfs/dbraw/zinc/78/95/45/556789545.db2.gz CWNGJNCVTRPVOQ-ZDUSSCGKSA-N -1 3 441.840 2.409 50 0 IEAAHM COc1ccc(F)cc1S(=O)(=O)N1CCc2c(nc(-c3ccc(F)cc3)[n-]c2=O)C1 ZINC000097139446 556992064 /nfs/dbraw/zinc/99/20/64/556992064.db2.gz KBJQQPSGHHLYIM-UHFFFAOYSA-N -1 3 433.436 2.471 50 0 IEAAHM COC(=O)c1ccc(N2CCCC2)c(NC(=O)NCCNC(=O)c2ccc([O-])cc2)c1 ZINC000048290890 557055329 /nfs/dbraw/zinc/05/53/29/557055329.db2.gz IIQGOPVSEZAZNE-UHFFFAOYSA-N -1 3 426.473 2.331 50 0 IEAAHM CS(=O)(=O)c1ccc(N2C[C@H](c3nnc([N-]C(=O)c4cccs4)o3)CC2=O)cc1 ZINC000033291409 557069434 /nfs/dbraw/zinc/06/94/34/557069434.db2.gz TXWYWALGWJCDMS-LLVKDONJSA-N -1 3 432.483 2.307 50 0 IEAAHM Cc1nc(C)c(-c2nnc([N-]C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)s1 ZINC000049029301 557088967 /nfs/dbraw/zinc/08/89/67/557088967.db2.gz VJSXQEAEROBCDA-UHFFFAOYSA-N -1 3 449.514 2.083 50 0 IEAAHM COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]C[C@@H](C)N1CCOCC1 ZINC000024682235 557158329 /nfs/dbraw/zinc/15/83/29/557158329.db2.gz KOCGVKWGKDEIQT-SNVBAGLBSA-N -1 3 427.748 2.110 50 0 IEAAHM C[C@@]1(CSc2ccccc2C(=O)N2CCN(Cc3ccsc3)CC2)NC(=O)[N-]C1=O ZINC000025050261 557191355 /nfs/dbraw/zinc/19/13/55/557191355.db2.gz IIGLPTAKPWXVOR-NRFANRHFSA-N -1 3 444.582 2.396 50 0 IEAAHM COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccccc3[O-])n2C)c1 ZINC000009615131 557191994 /nfs/dbraw/zinc/19/19/94/557191994.db2.gz ZBTXPALSZIJXML-UHFFFAOYSA-N -1 3 427.486 2.441 50 0 IEAAHM COc1cc([C@H]2NC(=N)Nc3nc4ccccc4n32)cc(I)c1[O-] ZINC000018053706 557234034 /nfs/dbraw/zinc/23/40/34/557234034.db2.gz NGARPEOYKNLFAV-AWEZNQCLSA-N -1 3 435.225 2.451 50 0 IEAAHM O=C1[N-][C@]([N-]c2ncc(Cl)cn2)(C(F)(F)F)C(=O)N1CCC1=C[NH2+][C@@H]2C=CC=C[C@H]12 ZINC000101675979 557293383 /nfs/dbraw/zinc/29/33/83/557293383.db2.gz OYISWBUZQIPFQV-XNJGSVPQSA-N -1 3 440.813 2.340 50 0 IEAAHM O=C1N[C@]([N-]c2ncc(Cl)cn2)(C(F)(F)F)C(=O)N1CCC1=CN[C@@H]2C=CC=C[C@H]12 ZINC000101675979 557293386 /nfs/dbraw/zinc/29/33/86/557293386.db2.gz OYISWBUZQIPFQV-XNJGSVPQSA-N -1 3 440.813 2.340 50 0 IEAAHM CC(C)c1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2nc3ccsc3c(=O)[n-]2)cc1 ZINC000014372313 557336714 /nfs/dbraw/zinc/33/67/14/557336714.db2.gz IJCCUGGYOXUXEY-UHFFFAOYSA-N -1 3 448.570 2.435 50 0 IEAAHM CCOc1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc([O-])ccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000107168252 557535081 /nfs/dbraw/zinc/53/50/81/557535081.db2.gz ILZMDKUUNVHAOI-JFIYKMOQSA-N -1 3 438.461 2.269 50 0 IEAAHM O=C1[N-][C@]([N-]c2ncc(Cl)cn2)(C(F)(F)F)C(=O)N1CCC1=C[NH2+][C@@H]2C=CC=C[C@@H]12 ZINC000227310356 557820016 /nfs/dbraw/zinc/82/00/16/557820016.db2.gz OYISWBUZQIPFQV-AHIWAGSCSA-N -1 3 440.813 2.340 50 0 IEAAHM O=C1N[C@]([N-]c2ncc(Cl)cn2)(C(F)(F)F)C(=O)N1CCC1=CN[C@@H]2C=CC=C[C@@H]12 ZINC000227310356 557820017 /nfs/dbraw/zinc/82/00/17/557820017.db2.gz OYISWBUZQIPFQV-AHIWAGSCSA-N -1 3 440.813 2.340 50 0 IEAAHM CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCOC)c([O-])c2c1 ZINC000004003862 562940555 /nfs/dbraw/zinc/94/05/55/562940555.db2.gz XWYPGPYVDLKBRZ-UHFFFAOYSA-N -1 3 429.498 2.120 50 0 IEAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1 ZINC000004128217 562942269 /nfs/dbraw/zinc/94/22/69/562942269.db2.gz CYAAMPQBSHNNKR-SFHVURJKSA-N -1 3 444.532 2.358 50 0 IEAAHM O=C1N[C@@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1Cc1cccnc1 ZINC000006303533 562946708 /nfs/dbraw/zinc/94/67/08/562946708.db2.gz OCZCQNVKXVTVFC-HNNXBMFYSA-N -1 3 448.810 2.024 50 0 IEAAHM O=S(=O)([N-]CCNc1cnccn1)c1cc(Br)ccc1Br ZINC000031584566 568740655 /nfs/dbraw/zinc/74/06/55/568740655.db2.gz WEWDICIGZUGHMG-UHFFFAOYSA-N -1 3 436.129 2.392 50 0 IEAAHM O=C(COC(=O)c1ccc([O-])cc1O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000003417681 568748703 /nfs/dbraw/zinc/74/87/03/568748703.db2.gz PMSMRAMDKYRUOH-UHFFFAOYSA-N -1 3 434.470 2.068 50 0 IEAAHM CC1CCN(S(=O)(=O)c2ccc3ncc(C(=O)NCc4ccco4)c([O-])c3c2)CC1 ZINC000004654566 568785406 /nfs/dbraw/zinc/78/54/06/568785406.db2.gz ZFEFRGPWEMSZPO-UHFFFAOYSA-N -1 3 429.498 2.472 50 0 IEAAHM CC1CCC2(CC1)NC(=O)N([N-]C(=O)c1cccc(I)c1)C2=O ZINC000016000012 568862318 /nfs/dbraw/zinc/86/23/18/568862318.db2.gz MYJJLWINESCGCY-UHFFFAOYSA-N -1 3 427.242 2.437 50 0 IEAAHM CCS(=O)(=O)N1CCC([N-]S(=O)(=O)c2ccc(Br)cc2Cl)CC1 ZINC000013002193 568898349 /nfs/dbraw/zinc/89/83/49/568898349.db2.gz CJMIQWIKWFHRRU-UHFFFAOYSA-N -1 3 445.788 2.195 50 0 IEAAHM Cc1cc([N-]C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)on1 ZINC000036389734 569096498 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Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccc(Br)cc1F ZINC000012755605 526971304 /nfs/dbraw/zinc/97/13/04/526971304.db2.gz QMHKTCBYDXCIPV-UHFFFAOYSA-N -1 3 439.285 2.388 50 0 IEAAHM O=S(=O)([N-]CCCN1CCOCC1)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000020977653 527214950 /nfs/dbraw/zinc/21/49/50/527214950.db2.gz YMPBKLRNDACAQJ-UHFFFAOYSA-N -1 3 425.454 2.423 50 0 IEAAHM O=S(=O)([N-]N=c1ccc(S(=O)(=O)N2CCCCC2)c[nH]1)c1ccc(F)cc1Cl ZINC000012526726 527234930 /nfs/dbraw/zinc/23/49/30/527234930.db2.gz SYIRXCCQGCLLLN-UHFFFAOYSA-N -1 3 448.929 2.354 50 0 IEAAHM O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000012139979 527270151 /nfs/dbraw/zinc/27/01/51/527270151.db2.gz FPDKDJJUXIGVGM-UHFFFAOYSA-N -1 3 427.482 2.387 50 0 IEAAHM O=c1cc(CN2CCN(c3ccccc3)CC2)nc(N2CCCN(Cc3ccoc3)CC2)[n-]1 ZINC000035926817 527478127 /nfs/dbraw/zinc/47/81/27/527478127.db2.gz UPXHKBIXCKMWJM-UHFFFAOYSA-N -1 3 448.571 2.397 50 0 IEAAHM O=c1ccc(-c2ccc(S(=O)(=O)[N-]C3CCN(Cc4ccccc4)CC3)s2)n[nH]1 ZINC000020574749 527483749 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COc1ccccc1N1CCN(C(=O)[C@@H]([N-]S(=O)(=O)c2cccs2)C(C)C)CC1 ZINC000004787504 132274030 /nfs/dbraw/zinc/27/40/30/132274030.db2.gz FTBBKMOLHBFFNY-IBGZPJMESA-N -1 3 437.587 2.408 50 0 IEAAHM CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@@H]32)C1=O ZINC000020567654 519667687 /nfs/dbraw/zinc/66/76/87/519667687.db2.gz ZJFYNNZOLAKHQD-PXDATVDWSA-N -1 3 432.524 2.407 50 0 IEAAHM CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc4c3C(=O)[N-]C4=O)cc2)CC1 ZINC000012140134 521030198 /nfs/dbraw/zinc/03/01/98/521030198.db2.gz PQWJVJPTSDPCSS-UHFFFAOYSA-N -1 3 427.482 2.243 50 0 IEAAHM CCc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCN(CC)CC3)ccc2Cl)s1 ZINC000036021669 522776142 /nfs/dbraw/zinc/77/61/42/522776142.db2.gz HLCPBDOGERPHKY-UHFFFAOYSA-N -1 3 443.982 2.332 50 0 IEAAHM COC(=O)C1CCN([C@@H](c2sc3ncnn3c2[O-])c2ccc(OC)c(OC)c2)CC1 ZINC000022609362 522919314 /nfs/dbraw/zinc/91/93/14/522919314.db2.gz NOLKBNIQQMRWGS-MRXNPFEDSA-N -1 3 432.502 2.488 50 0 IEAAHM COC(=O)[C@@H]([N-]S(=O)(=O)c1ccc(-n2c(=O)c(C(C)C)cn2C)cc1)c1ccccc1 ZINC000020512651 523637973 /nfs/dbraw/zinc/63/79/73/523637973.db2.gz BHZVYZGIMSGNFR-FQEVSTJZSA-N -1 3 443.525 2.492 50 0 IEAAHM C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)[N-]C3=O)cc1 ZINC000012140137 524118289 /nfs/dbraw/zinc/11/82/89/524118289.db2.gz PQYDWPCTTOZGRC-CYBMUJFWSA-N -1 3 427.482 2.386 50 0 IEAAHM C[C@@]1(CSc2ccccc2C(=O)NCCc2ccc3c(c2)OCCO3)NC(=O)[N-]C1=O ZINC000012913498 525856481 /nfs/dbraw/zinc/85/64/81/525856481.db2.gz KMBZHGOIROTORR-QFIPXVFZSA-N -1 3 441.509 2.121 50 0 IEAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000012854227 526575162 /nfs/dbraw/zinc/57/51/62/526575162.db2.gz QFTMKAWONPJAGT-LJQANCHMSA-N -1 3 442.466 2.187 50 0 IEAAHM Cc1nc(NC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)sc1-c1nccn1C(F)F ZINC000012520670 526979734 /nfs/dbraw/zinc/97/97/34/526979734.db2.gz ATHXJSIWRZLIRI-UHFFFAOYSA-N -1 3 432.412 2.352 50 0 IEAAHM CN1CCN2c3cccc(Cl)c3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)[C@@H]2C1 ZINC000009252900 536427924 /nfs/dbraw/zinc/42/79/24/536427924.db2.gz WHHQPCWENOZRQK-PGRDOPGGSA-N -1 3 442.878 2.425 50 0 IEAAHM CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1 ZINC000001061984 555616657 /nfs/dbraw/zinc/61/66/57/555616657.db2.gz FHISDIQFXRRLQO-UHFFFAOYSA-N -1 3 425.532 2.341 50 0 IEAAHM CS(=O)(=O)[N-]c1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccc(Br)cc32)cc1 ZINC000001077342 555624618 /nfs/dbraw/zinc/62/46/18/555624618.db2.gz HJMLKBSVSKQNIY-QGZVFWFLSA-N -1 3 439.287 2.233 50 0 IEAAHM COc1ccc(N2C(=O)N[C@@]([N-]S(=O)(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1 ZINC000002863679 555846406 /nfs/dbraw/zinc/84/64/06/555846406.db2.gz KBZIWRUNZLNMIC-INIZCTEOSA-N -1 3 429.376 2.193 50 0 IEAAHM CCCN1c2ccc(Br)cc2[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O ZINC000003105672 555887632 /nfs/dbraw/zinc/88/76/32/555887632.db2.gz FORNFWFKPFJBGG-INIZCTEOSA-N -1 3 425.308 2.361 50 0 IEAAHM O=C(Nc1ccccc1[O-])c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O ZINC000004142027 555967779 /nfs/dbraw/zinc/96/77/79/555967779.db2.gz BADRHNYIVGOUIM-UHFFFAOYSA-N -1 3 427.372 2.452 50 0 IEAAHM Cc1nnc(SCc2cc(=O)[n-]c(NC(=N)Nc3ccc4c(c3)OCCO4)n2)s1 ZINC000008993364 556239095 /nfs/dbraw/zinc/23/90/95/556239095.db2.gz RLNZFRMOWSBIEM-UHFFFAOYSA-N -1 3 431.503 2.452 50 0 IEAAHM COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccccc3Cl)C2)c1 ZINC000009591293 556301114 /nfs/dbraw/zinc/30/11/14/556301114.db2.gz AOBGLAIZEXOVDW-AWEZNQCLSA-N -1 3 430.844 2.268 50 0 IEAAHM C[C@@H](OC(=O)C1CCN(C(=O)c2ccco2)CC1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032747055 556315686 /nfs/dbraw/zinc/31/56/86/556315686.db2.gz INTPDOSGHBORMH-CQSZACIVSA-N -1 3 448.497 2.318 50 0 IEAAHM NC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2ccccc2F)cc1 ZINC000014113399 556370184 /nfs/dbraw/zinc/37/01/84/556370184.db2.gz BCZIGNRNHARXKJ-LJQANCHMSA-N -1 3 441.484 2.453 50 0 IEAAHM CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)C[N-]S(=O)(=O)c2cccs2)cc1 ZINC000032824400 556409811 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434.543 2.319 50 0 IEAAHM COc1ccccc1CNC(=O)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(C)C ZINC000013521485 556676155 /nfs/dbraw/zinc/67/61/55/556676155.db2.gz FPPZYHZGYBYYKX-KRWDZBQOSA-N -1 3 434.543 2.319 50 0 IEAAHM CC(C)(C)c1nc(CN2CCN(C(=O)Cn3[n-]c(=O)c4ccccc4c3=O)CC2)cs1 ZINC000032936083 556678047 /nfs/dbraw/zinc/67/80/47/556678047.db2.gz FNUZUGRREDMSHG-UHFFFAOYSA-N -1 3 441.557 2.201 50 0 IEAAHM O=C([O-])[C@@H](CC(=O)Nc1ccc2c(c1)OCCO2)CN1CCN(c2ccccc2)CC1 ZINC000061721252 556729520 /nfs/dbraw/zinc/72/95/20/556729520.db2.gz TUKZJLXIEHIODA-KRWDZBQOSA-N -1 3 425.485 2.309 50 0 IEAAHM CC1CCC2(CC1)NC(=O)N([N-]C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N)C2=O ZINC000008704837 556842518 /nfs/dbraw/zinc/84/25/18/556842518.db2.gz RFAZLJNSWHQJFP-UHFFFAOYSA-N -1 3 443.287 2.264 50 0 IEAAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)C3=NN(c4ccccc4)C(=O)[C@H](C)N3)c2)n1 ZINC000048277617 557056771 /nfs/dbraw/zinc/05/67/71/557056771.db2.gz DIMRJMSLOOUEGQ-AWEZNQCLSA-N -1 3 430.468 2.276 50 0 IEAAHM CCOc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000009571129 557147726 /nfs/dbraw/zinc/14/77/26/557147726.db2.gz QNUOIXKBXYOCHN-UHFFFAOYSA-N -1 3 438.307 2.302 50 0 IEAAHM CSCC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCOCC1 ZINC000024578003 557151733 /nfs/dbraw/zinc/15/17/33/557151733.db2.gz GCLUFRPXYPULMP-CYBMUJFWSA-N -1 3 427.375 2.252 50 0 IEAAHM COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1oc(CN2CCOCC2)cc(=O)c1[O-] ZINC000218260938 557185744 /nfs/dbraw/zinc/18/57/44/557185744.db2.gz XGHVJLGKDQMOEO-INIZCTEOSA-N -1 3 439.411 2.474 50 0 IEAAHM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCN3CCOCC3)ccc2C)cc1 ZINC000025139994 557196490 /nfs/dbraw/zinc/19/64/90/557196490.db2.gz HYQHVYFBLISYQK-UHFFFAOYSA-N -1 3 447.557 2.257 50 0 IEAAHM O=C(Cc1cnn(-c2ccccc2)c1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000025906419 557229986 /nfs/dbraw/zinc/22/99/86/557229986.db2.gz PWTDWVWHEAKNII-UHFFFAOYSA-N -1 3 430.555 2.446 50 0 IEAAHM C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(C3=COCCO3)o2)cc1 ZINC000011634820 557231341 /nfs/dbraw/zinc/23/13/41/557231341.db2.gz SSOIFOUGTABUDC-CYBMUJFWSA-N -1 3 434.474 2.230 50 0 IEAAHM CCOc1ccc(S(=O)(=O)N(C)C)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[n-]1 ZINC000018062313 557234549 /nfs/dbraw/zinc/23/45/49/557234549.db2.gz NSJUUISLFUSLML-UHFFFAOYSA-N -1 3 433.534 2.270 50 0 IEAAHM COc1ccc(/C=C/C(=O)NCc2c3c(c([O-])c4c2CCN(C)C4=O)OCO3)c(OC)c1 ZINC000604404090 557247018 /nfs/dbraw/zinc/24/70/18/557247018.db2.gz CBXMKBGXRWBZNC-FNORWQNLSA-N -1 3 440.452 2.096 50 0 biogenic IEAAHM O=c1c(CN2CCOCC2)coc([O-])c1CN1CCN(Cc2ccccc2Cl)CC1 ZINC000101374471 557281100 /nfs/dbraw/zinc/28/11/00/557281100.db2.gz LBZKVRHPCQYKFH-UHFFFAOYSA-N -1 3 433.936 2.149 50 0 IEAAHM O=c1occ(CN2CCOCC2)c([O-])c1CN1CCN(Cc2ccccc2Cl)CC1 ZINC000101374471 557281105 /nfs/dbraw/zinc/28/11/05/557281105.db2.gz LBZKVRHPCQYKFH-UHFFFAOYSA-N -1 3 433.936 2.149 50 0 IEAAHM COc1cccc(N2CCN(Cc3coc([O-])c(CN4CCSCC4)c3=O)CC2)c1 ZINC000101408463 557284118 /nfs/dbraw/zinc/28/41/18/557284118.db2.gz MYGKNGVJLAWQAL-UHFFFAOYSA-N -1 3 431.558 2.225 50 0 IEAAHM COc1cccc(N2CCN(Cc3coc(=O)c(CN4CCSCC4)c3[O-])CC2)c1 ZINC000101408463 557284119 /nfs/dbraw/zinc/28/41/19/557284119.db2.gz MYGKNGVJLAWQAL-UHFFFAOYSA-N -1 3 431.558 2.225 50 0 IEAAHM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCC(C)C)ccc2N2CCNCC2)cc1 ZINC000033034305 557321671 /nfs/dbraw/zinc/32/16/71/557321671.db2.gz XTZDTPLHVKILAU-UHFFFAOYSA-N -1 3 446.573 2.291 50 0 IEAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCCc1ccc2c(c1)OCO2 ZINC000024074608 557395035 /nfs/dbraw/zinc/39/50/35/557395035.db2.gz PTMUGVMOKBXPEV-LBPRGKRZSA-N -1 3 444.431 2.460 50 0 IEAAHM CCn1c(CC(=O)Nc2cc(C)cc(C)c2)nnc1SCC(=O)[N-]C1=NCCS1 ZINC000013956107 557397938 /nfs/dbraw/zinc/39/79/38/557397938.db2.gz BZJLIYRROXRTBS-UHFFFAOYSA-N -1 3 432.575 2.407 50 0 IEAAHM O=S(=O)([N-]CCCN1CCOCC1)c1ccc(Br)cc1Br ZINC000019619379 557506636 /nfs/dbraw/zinc/50/66/36/557506636.db2.gz RNSZKTBUOOXEER-UHFFFAOYSA-N -1 3 442.173 2.212 50 0 IEAAHM O=S(=O)([N-]CCCN1CCOCC1)c1cc(Br)ccc1Br ZINC000019898258 557509914 /nfs/dbraw/zinc/50/99/14/557509914.db2.gz FREAKVRWKSQTFB-UHFFFAOYSA-N -1 3 442.173 2.212 50 0 IEAAHM C[C@@]1(c2ccc(C(=O)N3CCN(c4cncc5ccccc54)CC3)cc2)NC(=O)[N-]C1=O ZINC000225579358 557746307 /nfs/dbraw/zinc/74/63/07/557746307.db2.gz UVMNJIQILHXGHF-DEOSSOPVSA-N -1 3 429.480 2.252 50 0 IEAAHM CCOc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)c1[O-] ZINC000103001376 560050749 /nfs/dbraw/zinc/05/07/49/560050749.db2.gz ZELOXWZXUZMIEU-FXKZBUDASA-N -1 3 440.452 2.093 50 0 biogenic,in-vitro IEAAHM C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccco4)o3)cc2)C[C@@H](C)O1 ZINC000009427830 562970469 /nfs/dbraw/zinc/97/04/69/562970469.db2.gz PLDGUNMSIUJWCI-CHWSQXEVSA-N -1 3 432.458 2.380 50 0 IEAAHM COc1ccc(CNC(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)cc1 ZINC000015944040 563020161 /nfs/dbraw/zinc/02/01/61/563020161.db2.gz BMABYZYGCDWTCQ-KRWDZBQOSA-N -1 3 434.543 2.319 50 0 IEAAHM COC(=O)C[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccc(OC)c(OC)c1 ZINC000019080181 568640429 /nfs/dbraw/zinc/64/04/29/568640429.db2.gz TZBYBHWNVAVMEN-CYBMUJFWSA-N -1 3 437.499 2.291 50 0 IEAAHM COC(=O)c1[n-]n(C(C)(C)CC(C)=O)c2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)c1-2 ZINC000227096990 568885726 /nfs/dbraw/zinc/88/57/26/568885726.db2.gz CEAKHTKIMZBGSD-ZFWWWQNUSA-N -1 3 440.283 2.454 50 0 IEAAHM COc1ccc(CN2CCN(c3nc(CN4CCCCC4)cc(=O)[n-]3)CC2)c(OC)c1 ZINC000035925352 568931652 /nfs/dbraw/zinc/93/16/52/568931652.db2.gz WZJJURPRQUOMTB-UHFFFAOYSA-N -1 3 427.549 2.095 50 0 IEAAHM Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)N3CCCC3)c2)c(C)c1 ZINC000065025219 569090574 /nfs/dbraw/zinc/09/05/74/569090574.db2.gz CLCZXJFAMMEXEO-UHFFFAOYSA-N -1 3 443.573 2.145 50 0 IEAAHM COc1ccc(C(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccccc2)cc1 ZINC000016945154 569166959 /nfs/dbraw/zinc/16/69/59/569166959.db2.gz NTJTXYZSYOGZAD-UHFFFAOYSA-N -1 3 449.492 2.218 50 0 IEAAHM COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-][C@H](C)c2ccc([S@](C)=O)cc2)c1 ZINC000089904911 569167249 /nfs/dbraw/zinc/16/72/49/569167249.db2.gz XQOQCLSXIVOGDG-BODITIBLSA-N -1 3 439.511 2.037 50 0 IEAAHM CCOC(=O)c1ccc(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc1 ZINC000016977550 569168939 /nfs/dbraw/zinc/16/89/39/569168939.db2.gz WQMWDRSNVHNKGO-FQEVSTJZSA-N -1 3 446.463 2.125 50 0 biogenic IEAAHM CCOC(=O)c1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3NCCc4c5ccccc5[nH]c43)c2[O-])cc1 ZINC000016977550 569168940 /nfs/dbraw/zinc/16/89/40/569168940.db2.gz WQMWDRSNVHNKGO-FQEVSTJZSA-N -1 3 446.463 2.125 50 0 biogenic IEAAHM O=C(C[N-]S(=O)(=O)c1c(F)cccc1F)NC[C@H](c1ccco1)N1CCCCC1 ZINC000253415396 569266255 /nfs/dbraw/zinc/26/62/55/569266255.db2.gz KQHQPUZIEUDONH-MRXNPFEDSA-N -1 3 427.473 2.180 50 0 IEAAHM O=C(COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)NC(c1ccccc1)c1ccccc1 ZINC000002617145 569410233 /nfs/dbraw/zinc/41/02/33/569410233.db2.gz LUAUEZGGMBORJY-UHFFFAOYSA-N -1 3 443.459 2.139 50 0 IEAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)c(=O)[n-]c1=O ZINC000003428449 569450704 /nfs/dbraw/zinc/45/07/04/569450704.db2.gz ULOFZYDTDQYEEC-UHFFFAOYSA-N -1 3 447.495 2.022 50 0 IEAAHM O=C(COC(=O)c1ccc(Cl)cc1[O-])N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000009144730 569507339 /nfs/dbraw/zinc/50/73/39/569507339.db2.gz VWMNBHLEVXUNTP-INIZCTEOSA-N -1 3 437.901 2.418 50 0 IEAAHM Cc1sc2nc(-c3cccc(NC(=O)CN4CCC[C@H](C(N)=O)C4)c3)[n-]c(=O)c2c1C ZINC000009255423 569516599 /nfs/dbraw/zinc/51/65/99/569516599.db2.gz ASIOXGZVXOYKOI-HNNXBMFYSA-N -1 3 439.541 2.404 50 0 IEAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1cc(Cl)ccc1N(Cc1cccnc1)C2=O ZINC000009422696 569532893 /nfs/dbraw/zinc/53/28/93/569532893.db2.gz CDMNTHPICIMVDF-LJQANCHMSA-N -1 3 429.889 2.437 50 0 IEAAHM COc1cc(CNC(=O)[C@@H]([N-]S(=O)(=O)c2cccs2)C(C)C)cc(OC)c1OC ZINC000009528431 569544707 /nfs/dbraw/zinc/54/47/07/569544707.db2.gz QVDZJYHJGMVEMU-KRWDZBQOSA-N -1 3 442.559 2.393 50 0 IEAAHM C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2[O-])[C@@H]1C ZINC000009562450 569547295 /nfs/dbraw/zinc/54/72/95/569547295.db2.gz GHIZWWXABHWRDW-RKVPGOIHSA-N -1 3 438.546 2.274 50 0 IEAAHM CCOc1ccc2c(c1)[C@@]1(SC([N-]C(=O)CC)=NN1C(=O)CC)C(=O)N2C(=O)CC ZINC000009577291 569548182 /nfs/dbraw/zinc/54/81/82/569548182.db2.gz ADZUYVNLXIQNHN-HXUWFJFHSA-N -1 3 432.502 2.304 50 0 IEAAHM O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)[N-]N1C(=O)NC2(CCCCC2)C1=O ZINC000009643443 569555976 /nfs/dbraw/zinc/55/59/76/569555976.db2.gz SZMICSYCVUZOEY-UHFFFAOYSA-N -1 3 449.678 2.485 50 0 IEAAHM CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OC[C@@H](C(=O)N2CCOCC2)O3)cc1 ZINC000009683804 569560463 /nfs/dbraw/zinc/56/04/63/569560463.db2.gz COAJDTGPTGQLPD-FQEVSTJZSA-N -1 3 432.498 2.048 50 0 IEAAHM CC1CCC2(CC1)NC(=O)N([N-]C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)C2=O ZINC000009766587 569566909 /nfs/dbraw/zinc/56/69/09/569566909.db2.gz ULSGIKLFOMDTKV-UHFFFAOYSA-N -1 3 448.545 2.007 50 0 IEAAHM COc1cc(C(=O)[N-]c2nnc(CS(=O)(=O)c3ccccc3)o2)cc(OC)c1OC ZINC000010381655 569581720 /nfs/dbraw/zinc/58/17/20/569581720.db2.gz NNZDNOCUCIVPPA-UHFFFAOYSA-N -1 3 433.442 2.322 50 0 IEAAHM C[C@@H](OC(=O)c1cccc([N-]S(C)(=O)=O)c1)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000004001746 132268547 /nfs/dbraw/zinc/26/85/47/132268547.db2.gz UWRANEOUFWFWAI-OAHLLOKOSA-N -1 3 447.513 2.079 50 0 IEAAHM CCOc1ccc(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5cc(OC)ccc5[nH]c43)c2=O)cc1 ZINC000020611463 520831426 /nfs/dbraw/zinc/83/14/26/520831426.db2.gz WXZITQLVZMISSE-NRFANRHFSA-N -1 3 448.479 2.355 50 0 biogenic IEAAHM CCOc1ccc(-n2c([O-])c([C@@H]3NCCc4c5cc(OC)ccc5[nH]c43)c(=O)[nH]c2=O)cc1 ZINC000020611463 520831434 /nfs/dbraw/zinc/83/14/34/520831434.db2.gz WXZITQLVZMISSE-NRFANRHFSA-N -1 3 448.479 2.355 50 0 biogenic IEAAHM C[N-]S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)ccc1Cl ZINC000012794592 522269889 /nfs/dbraw/zinc/26/98/89/522269889.db2.gz YNCSNMNMGUJXPW-NSHDSACASA-N -1 3 428.898 2.210 50 0 IEAAHM COc1ccc(-c2noc([N-]C=O)c2C(=O)NCCC(=O)NCc2cccc(F)c2)cc1 ZINC000020858648 523301452 /nfs/dbraw/zinc/30/14/52/523301452.db2.gz AVUFBYRRPIUTKS-UHFFFAOYSA-N -1 3 440.431 2.494 50 0 IEAAHM COc1ccc(C(=O)N2CCN(c3nc(CN(C)Cc4ccccc4)cc(=O)[n-]3)CC2)cc1 ZINC000035926479 523652915 /nfs/dbraw/zinc/65/29/15/523652915.db2.gz BXUPWVWEUZQCKL-UHFFFAOYSA-N -1 3 447.539 2.373 50 0 IEAAHM COc1ccc([C@@H](C[N-]S(=O)(=O)c2cc(F)ccc2F)N2CCN(C)CC2)cc1 ZINC000022783060 525186621 /nfs/dbraw/zinc/18/66/21/525186621.db2.gz JFWUIQVIDWIRRL-LJQANCHMSA-N -1 3 425.501 2.240 50 0 IEAAHM COc1ccc([C@H](c2sc3ncnn3c2[O-])N2CCC3(CC2)OCCO3)cc1OC ZINC000022609373 525380879 /nfs/dbraw/zinc/38/08/79/525380879.db2.gz UXDZKIDFLMRPPU-MRXNPFEDSA-N -1 3 432.502 2.442 50 0 IEAAHM Cc1ccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3ccc(F)cc3F)CC2)cc1 ZINC000012879705 525522215 /nfs/dbraw/zinc/52/22/15/525522215.db2.gz LVZXKJAOEDGAPH-UHFFFAOYSA-N -1 3 430.498 2.405 50 0 IEAAHM Cc1ccc(S(=O)(=O)N[C@@H](C)c2nc(-c3ccc([N-]S(C)(=O)=O)cc3)no2)cc1 ZINC000021702442 525582872 /nfs/dbraw/zinc/58/28/72/525582872.db2.gz DDZJQPWGQZATAD-ZDUSSCGKSA-N -1 3 436.515 2.456 50 0 IEAAHM Cc1ccc(-n2ncc3c2nc(SCC(=O)N2CC(=O)Nc4ccccc42)[n-]c3=O)cc1 ZINC000012675689 525934738 /nfs/dbraw/zinc/93/47/38/525934738.db2.gz BNIQIAXPMVEGTE-UHFFFAOYSA-N -1 3 446.492 2.495 50 0 IEAAHM C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000012140129 526252660 /nfs/dbraw/zinc/25/26/60/526252660.db2.gz GNVPOOCKJAUIAR-ZDUSSCGKSA-N -1 3 427.482 2.386 50 0 IEAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCn1ncc2c1ncnc2NCc1ccc(F)cc1 ZINC000035598427 526554994 /nfs/dbraw/zinc/55/49/94/526554994.db2.gz XSGZGRAJAUEHHM-UHFFFAOYSA-N -1 3 445.480 2.161 50 0 IEAAHM O=C([N-]C1=NCCS1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000012777050 527480480 /nfs/dbraw/zinc/48/04/80/527480480.db2.gz ZQRLMDFMBAQOQY-ZDUSSCGKSA-N -1 3 432.365 2.211 50 0 IEAAHM O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009069151 555508955 /nfs/dbraw/zinc/50/89/55/555508955.db2.gz MCYCVEKQBAAZQF-MRXNPFEDSA-N -1 3 433.873 2.015 50 0 IEAAHM C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)NC(=O)NC1CCCC1 ZINC000032774495 556336640 /nfs/dbraw/zinc/33/66/40/556336640.db2.gz SGUHEHNWTZILPN-LBPRGKRZSA-N -1 3 426.502 2.358 50 0 IEAAHM Cc1cc(-c2nnc(SCC(=O)N3NC=C[C@@]3([O-])C(F)(F)F)n2CC(C)C)nn1C ZINC000013960387 556347602 /nfs/dbraw/zinc/34/76/02/556347602.db2.gz ZOQKMOCOGMXOQW-MRXNPFEDSA-N -1 3 445.471 2.204 50 0 IEAAHM O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)NC[C@H]1COc2ccccc2O1 ZINC000032668317 556418213 /nfs/dbraw/zinc/41/82/13/556418213.db2.gz BFQSOUKTUDBQBQ-HNNXBMFYSA-N -1 3 449.492 2.157 50 0 IEAAHM COc1ccc([C@@H]2N[C@@H](C(=O)[O-])CS2)cc1CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000004408196 556434772 /nfs/dbraw/zinc/43/47/72/556434772.db2.gz MHTNSZSQTDOLMT-IDWSUWKASA-N -1 3 441.553 2.264 50 0 biogenic IEAAHM COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc(I)c([O-])c(OC)c1 ZINC000015015933 556485180 /nfs/dbraw/zinc/48/51/80/556485180.db2.gz JOKOJTYPACVODV-GFCCVEGCSA-N -1 3 432.214 2.149 50 0 IEAAHM CCOC([O-])=NC(=O)COC(=O)CCc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 ZINC000013148592 556490090 /nfs/dbraw/zinc/49/00/90/556490090.db2.gz SVNKXOIDGQREKC-UHFFFAOYSA-N -1 3 437.452 2.443 50 0 IEAAHM CCOC(=O)[N-]C(=O)COC(=O)CCc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 ZINC000013148592 556490093 /nfs/dbraw/zinc/49/00/93/556490093.db2.gz SVNKXOIDGQREKC-UHFFFAOYSA-N -1 3 437.452 2.443 50 0 IEAAHM COc1ccccc1[C@H](NC(=O)[C@H](C)[N-]S(=O)(=O)c1ccccc1F)c1nccn1C ZINC000032905107 556550187 /nfs/dbraw/zinc/55/01/87/556550187.db2.gz OIAAUAPRKXEXFU-LIRRHRJNSA-N -1 3 446.504 2.140 50 0 IEAAHM COc1ccc(S(=O)(=O)N(C)Cc2cccc(Cl)c2)cc1[C@@]1(C)NC(=O)[N-]C1=O ZINC000032927759 556656621 /nfs/dbraw/zinc/65/66/21/556656621.db2.gz VKOZRPNSNZMGCS-LJQANCHMSA-N -1 3 437.905 2.224 50 0 IEAAHM COc1cc2c(cc1OC)CN(Cc1coc([O-])c(CN3CCSCC3)c1=O)CC2 ZINC000100797173 556675110 /nfs/dbraw/zinc/67/51/10/556675110.db2.gz RNDOJQWXHLGTGT-UHFFFAOYSA-N -1 3 432.542 2.470 50 0 biogenic IEAAHM COc1cc2c(cc1OC)CN(Cc1coc(=O)c(CN3CCSCC3)c1[O-])CC2 ZINC000100797173 556675113 /nfs/dbraw/zinc/67/51/13/556675113.db2.gz RNDOJQWXHLGTGT-UHFFFAOYSA-N -1 3 432.542 2.470 50 0 biogenic IEAAHM Cc1cc(-c2nnc([N-]C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)n(C)n1 ZINC000013614530 556702874 /nfs/dbraw/zinc/70/28/74/556702874.db2.gz LFGPMKJLVXTALH-UHFFFAOYSA-N -1 3 430.490 2.205 50 0 IEAAHM CCOC(=O)c1ccn(-c2ccc([N-]S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)cc2)n1 ZINC000058017104 556753960 /nfs/dbraw/zinc/75/39/60/556753960.db2.gz KSIQHKZFNNJJEF-UHFFFAOYSA-N -1 3 442.453 2.295 50 0 IEAAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)c3ccc(N4NC(=O)CCC4=O)cc3)c2)n1 ZINC000058201201 556771200 /nfs/dbraw/zinc/77/12/00/556771200.db2.gz TXGXRTDFJJXTDP-UHFFFAOYSA-N -1 3 431.452 2.410 50 0 IEAAHM Cn1c(Cl)cnc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]2CCCO2)c1 ZINC000058244951 556775086 /nfs/dbraw/zinc/77/50/86/556775086.db2.gz RMIRUBCAXQTXTH-LBPRGKRZSA-N -1 3 447.344 2.114 50 0 IEAAHM CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(C(=O)Cc2c(C)nc(C)[n-]c2=O)C1 ZINC000020167059 556994015 /nfs/dbraw/zinc/99/40/15/556994015.db2.gz KABMUSBWQYNLTH-DEOSSOPVSA-N -1 3 441.528 2.352 50 0 IEAAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)C3=NN(c4ccccc4)C(=O)[C@@H](C)N3)c2)n1 ZINC000048277620 557056781 /nfs/dbraw/zinc/05/67/81/557056781.db2.gz DIMRJMSLOOUEGQ-CQSZACIVSA-N -1 3 430.468 2.276 50 0 IEAAHM Cc1c2c(=O)[n-]n(C)c2[nH]c(=O)c1CCC(=O)NCc1ccnc(Oc2ccccc2)c1 ZINC000048333156 557068176 /nfs/dbraw/zinc/06/81/76/557068176.db2.gz WPVAKZAFZWOWEO-UHFFFAOYSA-N -1 3 433.468 2.300 50 0 IEAAHM C[C@H]1CCCC[C@@H]1NC(=O)CSc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1 ZINC000023560768 557098756 /nfs/dbraw/zinc/09/87/56/557098756.db2.gz YOOMFSJQLFEWPT-FZMZJTMJSA-N -1 3 429.546 2.479 50 0 IEAAHM COc1cccc([C@@H](NC(=O)CCn2[n-]c(=O)c3ccccc3c2=O)c2nccn2C)c1 ZINC000024019247 557132009 /nfs/dbraw/zinc/13/20/09/557132009.db2.gz OIHJMIWXMFCKIF-HXUWFJFHSA-N -1 3 433.468 2.140 50 0 IEAAHM O=C(CCc1ccc2c(c1)OCCO2)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011452144 557150359 /nfs/dbraw/zinc/15/03/59/557150359.db2.gz ZMGKRZKHYQBXJO-UHFFFAOYSA-N -1 3 436.555 2.421 50 0 IEAAHM CSCC[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCOCC1 ZINC000024578007 557151720 /nfs/dbraw/zinc/15/17/20/557151720.db2.gz GCLUFRPXYPULMP-ZDUSSCGKSA-N -1 3 427.375 2.252 50 0 IEAAHM Cc1nc2ccccc2n1CCNC(=O)c1ccccc1SC[C@@]1(C)NC(=O)[N-]C1=O ZINC000025049251 557190877 /nfs/dbraw/zinc/19/08/77/557190877.db2.gz YMBRBJCIIGBGQZ-JOCHJYFZSA-N -1 3 437.525 2.465 50 0 IEAAHM CCOC(=O)c1s/c(=N/C(=S)[N-]C(=O)c2cc3ccccc3oc2=O)n(C)c1C ZINC000100843312 557191152 /nfs/dbraw/zinc/19/11/52/557191152.db2.gz HBAGMDQNXXLATG-XUTLUUPISA-N -1 3 431.495 2.294 50 0 IEAAHM COc1ccc(NC(=O)C[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1-c1nnn[n-]1 ZINC000218348268 557194234 /nfs/dbraw/zinc/19/42/34/557194234.db2.gz VVTGMRXXXWEBAD-OAHLLOKOSA-N -1 3 425.401 2.133 50 0 IEAAHM COc1ccc(NC(=O)C[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1-c1nn[n-]n1 ZINC000218348268 557194238 /nfs/dbraw/zinc/19/42/38/557194238.db2.gz VVTGMRXXXWEBAD-OAHLLOKOSA-N -1 3 425.401 2.133 50 0 IEAAHM O=c1c(CN2CCOCC2)coc([O-])c1CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000101373347 557275607 /nfs/dbraw/zinc/27/56/07/557275607.db2.gz 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ATSBLDAPCGZNCG-UHFFFAOYSA-N -1 3 442.501 2.302 50 0 IEAAHM CCOc1ccc(NC(=O)c2cccc(-c3nn[n-]n3)c2)cc1S(=O)(=O)N1CCCC1 ZINC000009596280 569550830 /nfs/dbraw/zinc/55/08/30/569550830.db2.gz ATSBLDAPCGZNCG-UHFFFAOYSA-N -1 3 442.501 2.302 50 0 IEAAHM Cn1c(CNC(=O)CSc2nc(-c3ccccc3)nc3cc(=O)[n-]n32)nc2ccccc21 ZINC000009641517 569555700 /nfs/dbraw/zinc/55/57/00/569555700.db2.gz HFGZGEJGZZQPFE-UHFFFAOYSA-N -1 3 445.508 2.380 50 0 IEAAHM O=C(NCc1cccnc1)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000009692371 569561076 /nfs/dbraw/zinc/56/10/76/569561076.db2.gz BOQGMVAXQUTBMG-SFHVURJKSA-N -1 3 439.522 2.422 50 0 IEAAHM COc1cc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc(OC)c1OC ZINC000009853636 569571494 /nfs/dbraw/zinc/57/14/94/569571494.db2.gz XNCMRKIWQLUQKX-UHFFFAOYSA-N -1 3 440.543 2.357 50 0 IEAAHM CCOc1ccc([C@H](c2sc3nc(C)nn3c2[O-])N2CCC(C(N)=O)CC2)cc1OC ZINC000022627594 122357366 /nfs/dbraw/zinc/35/73/66/122357366.db2.gz LYXGAPMKYAXRKN-QGZVFWFLSA-N -1 3 445.545 2.499 50 0 IEAAHM C[C@H](OC(=O)C[N-]S(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCCc2ccccc21 ZINC000003312025 132263671 /nfs/dbraw/zinc/26/36/71/132263671.db2.gz IYIDJKGWJJIGIZ-VOGRQWBCSA-N -1 3 428.510 2.488 50 0 IEAAHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 ZINC000011659359 132338399 /nfs/dbraw/zinc/33/83/99/132338399.db2.gz GKHJXVOMQIPIBX-UHFFFAOYSA-N -1 3 428.436 2.434 50 0 IEAAHM CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)C[C@H]2NC(=O)[N-]C2=O)C3)c1 ZINC000020782934 518338816 /nfs/dbraw/zinc/33/88/16/518338816.db2.gz NHUBCIIAQHLJMN-HNAYVOBHSA-N -1 3 439.443 2.022 50 0 IEAAHM CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)C[C@@H]2NC(=O)[N-]C2=O)C3)c1 ZINC000020782926 518339544 /nfs/dbraw/zinc/33/95/44/518339544.db2.gz NHUBCIIAQHLJMN-KXBFYZLASA-N -1 3 439.443 2.022 50 0 IEAAHM CC(C)NC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)cnc1N1CCNCC1 ZINC000035513920 519716565 /nfs/dbraw/zinc/71/65/65/519716565.db2.gz SOBIQXYMVNGAQA-UHFFFAOYSA-N -1 3 437.953 2.084 50 0 IEAAHM CCOc1ccccc1-n1c(=O)[nH]c([O-])c([C@H]2NCCc3c4cc(OC)ccc4[nH]c32)c1=O ZINC000020610541 521443294 /nfs/dbraw/zinc/44/32/94/521443294.db2.gz VECJQAXMDOPELG-OAQYLSRUSA-N -1 3 448.479 2.355 50 0 biogenic IEAAHM CCOc1ccccc1-n1c([O-])c([C@H]2NCCc3c4cc(OC)ccc4[nH]c32)c(=O)[nH]c1=O ZINC000020610541 521443300 /nfs/dbraw/zinc/44/33/00/521443300.db2.gz VECJQAXMDOPELG-OAQYLSRUSA-N -1 3 448.479 2.355 50 0 biogenic IEAAHM CCOC(CNC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(OC)cc1)c1ccco1)OCC ZINC000020765916 521631929 /nfs/dbraw/zinc/63/19/29/521631929.db2.gz OVOVDRRCXGEPJU-KRWDZBQOSA-N -1 3 440.518 2.213 50 0 IEAAHM COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1OC ZINC000012653831 523293263 /nfs/dbraw/zinc/29/32/63/523293263.db2.gz KECCAJHIMFTSHV-UHFFFAOYSA-N -1 3 432.458 2.191 50 0 IEAAHM C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)[N-]C4=O)cc2)C1 ZINC000012139989 524888015 /nfs/dbraw/zinc/88/80/15/524888015.db2.gz CWYODFMHGDDBGF-KBPBESRZSA-N -1 3 441.509 2.489 50 0 IEAAHM C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)[N-]C4=O)cc2)C1 ZINC000012139986 525212981 /nfs/dbraw/zinc/21/29/81/525212981.db2.gz CWYODFMHGDDBGF-ZIAGYGMSSA-N -1 3 441.509 2.489 50 0 IEAAHM Cc1ccc(S(=O)(=O)N[C@H](C)c2nc(-c3ccc([N-]S(C)(=O)=O)cc3)no2)cc1 ZINC000021702437 525587752 /nfs/dbraw/zinc/58/77/52/525587752.db2.gz DDZJQPWGQZATAD-CYBMUJFWSA-N -1 3 436.515 2.456 50 0 IEAAHM C[C@@H]1Oc2ccc(NC(=O)c3ccccc3SC[C@]3(C)NC(=O)[N-]C3=O)cc2NC1=O ZINC000012783824 525612421 /nfs/dbraw/zinc/61/24/21/525612421.db2.gz QIEDCMZRCZIUPE-MQJDWESPSA-N -1 3 440.481 2.349 50 0 IEAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)NC[C@H](C)c2ccccc2)cc1 ZINC000012919805 525958176 /nfs/dbraw/zinc/95/81/76/525958176.db2.gz XTKGNSQKOPKBNB-HHNLSAEISA-N -1 3 430.526 2.348 50 0 IEAAHM O=C(CSc1nc(-c2ccccc2)nc2cc(=O)[n-]n21)NCCc1nc2ccccc2[nH]1 ZINC000020987075 527051166 /nfs/dbraw/zinc/05/11/66/527051166.db2.gz OBNLMYNASBDPNB-UHFFFAOYSA-N -1 3 445.508 2.412 50 0 IEAAHM O=C([N-]C1=NCCS1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000012777044 527480323 /nfs/dbraw/zinc/48/03/23/527480323.db2.gz ZQRLMDFMBAQOQY-CYBMUJFWSA-N -1 3 432.365 2.211 50 0 IEAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@](C)(CCS(=O)(=O)c2ccc(Br)cc2)S1 ZINC000000859534 555572110 /nfs/dbraw/zinc/57/21/10/555572110.db2.gz HHHDCGLARGPPQJ-OAHLLOKOSA-N -1 3 448.364 2.332 50 0 IEAAHM COCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002059132 555731462 /nfs/dbraw/zinc/73/14/62/555731462.db2.gz OQPZXBBQDAVSDC-AWEZNQCLSA-N -1 3 429.267 2.323 50 0 IEAAHM CCOC(=O)[N-]C(=O)C(=CNc1cccc(Br)c1)C(=O)NC(=O)OCC ZINC000002178886 555753003 /nfs/dbraw/zinc/75/30/03/555753003.db2.gz JBOUQUNKXPGKDV-UHFFFAOYSA-N -1 3 428.239 2.290 50 0 IEAAHM COc1ccccc1CC[N-]S(=O)(=O)[C@@H]1CON(C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000034738854 555890549 /nfs/dbraw/zinc/89/05/49/555890549.db2.gz VBPUVMRGDMLKIB-NHCUHLMSSA-N -1 3 436.530 2.161 50 0 IEAAHM O=C(COC(=O)c1sccc1S(=O)(=O)[N-]C1CC1)Nc1ccnn1C1CCCC1 ZINC000010565893 556071497 /nfs/dbraw/zinc/07/14/97/556071497.db2.gz SQZMNIBGJYFDHN-UHFFFAOYSA-N -1 3 438.531 2.296 50 0 IEAAHM COC(=O)CN1C(=O)S/C(=C/c2cc(I)c([O-])c(OC)c2)C1=O ZINC000009261183 556268959 /nfs/dbraw/zinc/26/89/59/556268959.db2.gz BFVBUMRAITUVTD-BJMVGYQFSA-N -1 3 449.222 2.215 50 0 IEAAHM CC[C@]1(C)NC(=O)N([N-]C(=O)COc2ccc(Br)cc2Br)C1=O ZINC000014170494 556381305 /nfs/dbraw/zinc/38/13/05/556381305.db2.gz HGXSDQKBGLDSPW-AWEZNQCLSA-N -1 3 449.099 2.342 50 0 IEAAHM Cc1sc2nc(-c3cccc(NC(=O)CN4CCC[C@@H](C(N)=O)C4)c3)[n-]c(=O)c2c1C ZINC000013027040 556440567 /nfs/dbraw/zinc/44/05/67/556440567.db2.gz ASIOXGZVXOYKOI-OAHLLOKOSA-N -1 3 439.541 2.404 50 0 IEAAHM COC(=O)c1ccc(F)c(S(=O)(=O)[N-]c2ccc(CN3CCC[C@@H](C(N)=O)C3)cc2)c1 ZINC000072275473 556455114 /nfs/dbraw/zinc/45/51/14/556455114.db2.gz HFZWIBPJTRSBHH-MRXNPFEDSA-N -1 3 449.504 2.110 50 0 IEAAHM CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1SC[C@@]1(C)NC(=O)[N-]C1=O ZINC000032722723 556548013 /nfs/dbraw/zinc/54/80/13/556548013.db2.gz FISPKRWFFNDTAE-OAQYLSRUSA-N -1 3 427.482 2.378 50 0 IEAAHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000015919233 556563685 /nfs/dbraw/zinc/56/36/85/556563685.db2.gz OCZKVEUODFWOLJ-UHFFFAOYSA-N -1 3 437.543 2.485 50 0 IEAAHM O=C([N-]c1nccs1)c1cc(S(=O)(=O)N2CCOCC2)c(Br)s1 ZINC000016489049 556612034 /nfs/dbraw/zinc/61/20/34/556612034.db2.gz QGFNDXRABGATRI-UHFFFAOYSA-N -1 3 438.350 2.240 50 0 IEAAHM CCCn1c(=O)[n-]nc1S[C@@H](C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 ZINC000016787821 556641632 /nfs/dbraw/zinc/64/16/32/556641632.db2.gz MWVFNNIDZSRKRM-JTQLQIEISA-N -1 3 447.970 2.417 50 0 IEAAHM CCCn1c(=O)[n-]nc1S[C@H](C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 ZINC000016787822 556641715 /nfs/dbraw/zinc/64/17/15/556641715.db2.gz MWVFNNIDZSRKRM-SNVBAGLBSA-N -1 3 447.970 2.417 50 0 IEAAHM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000011978249 556677984 /nfs/dbraw/zinc/67/79/84/556677984.db2.gz ZWMQHOUDJQRTMP-UHFFFAOYSA-N -1 3 430.891 2.216 50 0 IEAAHM C[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)OCC(=O)c1ccc(Cl)cc1 ZINC000003231858 556806398 /nfs/dbraw/zinc/80/63/98/556806398.db2.gz JYTFSHPQQWEQFE-SNVBAGLBSA-N -1 3 439.902 2.438 50 0 IEAAHM COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]CCNC(=O)c1ccco1 ZINC000024443309 557147023 /nfs/dbraw/zinc/14/70/23/557147023.db2.gz BXMHWOJCRIGCML-UHFFFAOYSA-N -1 3 437.699 2.412 50 0 IEAAHM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(N3CCCC3)c(N)c2)cc(C(=O)OC)c1 ZINC000016246722 557147802 /nfs/dbraw/zinc/14/78/02/557147802.db2.gz NPTBSTQVKYLZJR-UHFFFAOYSA-N -1 3 433.486 2.243 50 0 IEAAHM C[C@]1(CSc2ccccc2C(=O)N2CCN(Cc3ccsc3)CC2)NC(=O)[N-]C1=O ZINC000025050269 557191406 /nfs/dbraw/zinc/19/14/06/557191406.db2.gz IIGLPTAKPWXVOR-OAQYLSRUSA-N -1 3 444.582 2.396 50 0 IEAAHM C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(C3=COCCO3)o2)cc1 ZINC000011634821 557231292 /nfs/dbraw/zinc/23/12/92/557231292.db2.gz SSOIFOUGTABUDC-ZDUSSCGKSA-N -1 3 434.474 2.230 50 0 IEAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3C[C@H]4C[C@@H](C3)[C@H]3CCCC(=O)N3C4)cc2O1 ZINC000604404142 557247030 /nfs/dbraw/zinc/24/70/30/557247030.db2.gz DECBKVDKDDDEKS-HLLBOEOZSA-N -1 3 442.512 2.374 50 0 biogenic IEAAHM O=C(Nc1ccc(I)cc1I)c1nc[n-]n1 ZINC000096286788 557773738 /nfs/dbraw/zinc/77/37/38/557773738.db2.gz AEXODGFCTNKCMN-UHFFFAOYSA-N -1 3 439.982 2.266 50 0 IEAAHM O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)N1CCOC[C@H]1c1nc(-c2cccs2)no1 ZINC000225837337 557783326 /nfs/dbraw/zinc/78/33/26/557783326.db2.gz NEJQFRKLTFQEDU-ZDUSSCGKSA-N -1 3 425.426 2.287 50 0 IEAAHM O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)N1CCOC[C@@H]1c1nc(-c2cccs2)no1 ZINC000225837323 557783340 /nfs/dbraw/zinc/78/33/40/557783340.db2.gz NEJQFRKLTFQEDU-CYBMUJFWSA-N -1 3 425.426 2.287 50 0 IEAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3 ZINC000018762733 557856625 /nfs/dbraw/zinc/85/66/25/557856625.db2.gz QHMYGEYMFQBPGG-UHFFFAOYSA-N -1 3 446.481 2.298 50 0 IEAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)O[C@H](C)C(=O)Nc1ccc(F)cc1Cl ZINC000018762325 557856710 /nfs/dbraw/zinc/85/67/10/557856710.db2.gz GKLVSLRBBCADBO-LLVKDONJSA-N -1 3 447.872 2.323 50 0 IEAAHM O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1[O-])Nc1ccc(F)cc1F ZINC000002659659 562929619 /nfs/dbraw/zinc/92/96/19/562929619.db2.gz LPVIQKILKNVUGM-UHFFFAOYSA-N -1 3 440.424 2.250 50 0 IEAAHM CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NC[C@H](c1ccco1)N(C)C ZINC000003344775 562934511 /nfs/dbraw/zinc/93/45/11/562934511.db2.gz WGYYMJYMPHFQOW-HZPDHXFCSA-N -1 3 443.566 2.238 50 0 IEAAHM CSCC[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NC[C@H](c1ccco1)N(C)C ZINC000003344778 562934516 /nfs/dbraw/zinc/93/45/16/562934516.db2.gz WGYYMJYMPHFQOW-JKSUJKDBSA-N -1 3 443.566 2.238 50 0 IEAAHM CC(C)Cc1nn2c(nc(COC(=O)c3cccc([N-]S(C)(=O)=O)c3)cc2=O)s1 ZINC000008607795 562957358 /nfs/dbraw/zinc/95/73/58/562957358.db2.gz HAUBICWKOPHYPR-UHFFFAOYSA-N -1 3 436.515 2.078 50 0 IEAAHM Cc1sc2[n-]c(CN3CCN(S(C)(=O)=O)CC3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000015401303 568761957 /nfs/dbraw/zinc/76/19/57/568761957.db2.gz VSUPDZIFHZJGDP-UHFFFAOYSA-N -1 3 432.571 2.346 50 0 IEAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2cccc3nsnc32)cc1 ZINC000019077567 568894624 /nfs/dbraw/zinc/89/46/24/568894624.db2.gz ZPMQHLQJEGYXIK-MDZDMXLPSA-N -1 3 446.510 2.072 50 0 IEAAHM CCOc1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc([O-])ccc5[C@H]4[C@H]3C2=O)cc1 ZINC000245310369 568914652 /nfs/dbraw/zinc/91/46/52/568914652.db2.gz ILZMDKUUNVHAOI-LZLYRXPVSA-N -1 3 438.461 2.269 50 0 IEAAHM CC(C)[C@@H](C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]2CCCO2)c1 ZINC000036229183 568978434 /nfs/dbraw/zinc/97/84/34/568978434.db2.gz TYCTVQFEZIWKOU-HIFRSBDPSA-N -1 3 446.953 2.115 50 0 IEAAHM CCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)cnc1N1CCNCC1 ZINC000065025099 569090435 /nfs/dbraw/zinc/09/04/35/569090435.db2.gz WUHJCAPULZDLSH-UHFFFAOYSA-N -1 3 437.953 2.085 50 0 IEAAHM Cc1sc2ncn(CCC(=O)Nc3ccc([C@]4(C)NC(=O)[N-]C4=O)cc3)c(=O)c2c1C ZINC000036753009 569137572 /nfs/dbraw/zinc/13/75/72/569137572.db2.gz PGTXBCALGMWBQB-NRFANRHFSA-N -1 3 439.497 2.158 50 0 IEAAHM 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COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-][C@H](C)c2ccc([S@@](C)=O)cc2)c1 ZINC000089904913 569167149 /nfs/dbraw/zinc/16/71/49/569167149.db2.gz XQOQCLSXIVOGDG-YASQENCXSA-N -1 3 439.511 2.037 50 0 IEAAHM O=C(CC[N-]S(=O)(=O)c1c(Cl)cccc1Cl)N1CC(Oc2nccs2)C1 ZINC000208031277 569187204 /nfs/dbraw/zinc/18/72/04/569187204.db2.gz MXOLQHRWXQCGQK-UHFFFAOYSA-N -1 3 436.342 2.408 50 0 IEAAHM CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1)[C@H]1CCCO1 ZINC000252517559 569189295 /nfs/dbraw/zinc/18/92/95/569189295.db2.gz LMNVTENVGCBCGN-HYVNUMGLSA-N -1 3 430.954 2.485 50 0 IEAAHM COc1ccc(C(=O)N[C@]2(C(F)(F)F)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000020069774 569333318 /nfs/dbraw/zinc/33/33/18/569333318.db2.gz RIHKYZUSDBIZCY-KRWDZBQOSA-N -1 3 427.335 2.037 50 0 IEAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]C1CCN(c2nccn3c(C)nnc23)CC1 ZINC000390830723 569354299 /nfs/dbraw/zinc/35/42/99/569354299.db2.gz MWJZCNFCWGLASU-UHFFFAOYSA-N -1 3 436.925 2.042 50 0 IEAAHM COC(=O)c1cc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c[nH]1 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3 435.384 2.231 50 0 IEAAHM CCOC([O-])=NC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1 ZINC000008824841 569477249 /nfs/dbraw/zinc/47/72/49/569477249.db2.gz DLYQWDJEZNGURQ-UHFFFAOYSA-N -1 3 448.403 2.281 50 0 IEAAHM CCOC(=O)[N-]C(=O)COC(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1 ZINC000008824841 569477250 /nfs/dbraw/zinc/47/72/50/569477250.db2.gz DLYQWDJEZNGURQ-UHFFFAOYSA-N -1 3 448.403 2.281 50 0 IEAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cc(Br)ccc1N(C(C)C)C2=O ZINC000008843758 569478539 /nfs/dbraw/zinc/47/85/39/569478539.db2.gz HKKMGFUTRNGPNV-INIZCTEOSA-N -1 3 425.308 2.359 50 0 IEAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)c(C)c2)cc1 ZINC000009096291 569501490 /nfs/dbraw/zinc/50/14/90/569501490.db2.gz AKHGVXJUANYPID-GOSISDBHSA-N -1 3 434.514 2.478 50 0 IEAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)OCC(=O)N[C@H]1CCCc2ccccc21 ZINC000009439063 569534994 /nfs/dbraw/zinc/53/49/94/569534994.db2.gz GNCSDCJYDDXNEV-KSSFIOAISA-N -1 3 434.489 2.230 50 0 IEAAHM 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CCOc1ccc(-n2c([O-])c([C@H]3NCCc4c5cc(OC)ccc5[nH]c43)c(=O)[nH]c2=O)cc1 ZINC000020611465 520831134 /nfs/dbraw/zinc/83/11/34/520831134.db2.gz WXZITQLVZMISSE-OAQYLSRUSA-N -1 3 448.479 2.355 50 0 biogenic IEAAHM COCCN1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@@H]32)C1=O ZINC000020567650 523803384 /nfs/dbraw/zinc/80/33/84/523803384.db2.gz XNAGHJADFQNGEY-PXDATVDWSA-N -1 3 448.523 2.485 50 0 IEAAHM COc1ccc(CCNC(=O)[C@@H]([N-]S(=O)(=O)c2cccs2)C(C)C)cc1OC ZINC000021052082 523965622 /nfs/dbraw/zinc/96/56/22/523965622.db2.gz CGWNZCVIHSQSPQ-SFHVURJKSA-N -1 3 426.560 2.427 50 0 IEAAHM C[C@@H]1CN(C(C)(C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C3CC3)c2)C[C@H](C)O1 ZINC000021063313 524889938 /nfs/dbraw/zinc/88/99/38/524889938.db2.gz WWIMFZOAJZVSQU-OKILXGFUSA-N -1 3 443.997 2.398 50 0 IEAAHM COc1ccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3ccc(F)cc3F)CC2)cc1 ZINC000012748750 525021282 /nfs/dbraw/zinc/02/12/82/525021282.db2.gz CHXWADOADSTFLA-UHFFFAOYSA-N -1 3 446.497 2.105 50 0 IEAAHM Cc1ccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3cc(F)cc(F)c3)CC2)cc1 ZINC000012893996 525523418 /nfs/dbraw/zinc/52/34/18/525523418.db2.gz SEJRDEGIYYGPAZ-UHFFFAOYSA-N -1 3 430.498 2.405 50 0 IEAAHM CSCC[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(N(C)C)nc1 ZINC000022395015 525594528 /nfs/dbraw/zinc/59/45/28/525594528.db2.gz GIXAMGFYGYABFU-HNNXBMFYSA-N -1 3 426.539 2.325 50 0 IEAAHM C[C@@H](O)[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)C(C)(C)C ZINC000023471596 525858208 /nfs/dbraw/zinc/85/82/08/525858208.db2.gz RFTURZOZNPLRTJ-OTYXRUKQSA-N -1 3 426.318 2.180 50 0 IEAAHM C[C@@H](OC(=O)C[N-]S(=O)(=O)/C=C\c1ccccc1)C(=O)N1CCCc2ccccc21 ZINC000033797484 525887159 /nfs/dbraw/zinc/88/71/59/525887159.db2.gz IYIDJKGWJJIGIZ-AKMXKPQHSA-N -1 3 428.510 2.488 50 0 IEAAHM Cc1sc2nc(COC(=O)CC[N-]S(=O)(=O)c3cccs3)nc(N)c2c1C ZINC000012534749 526893702 /nfs/dbraw/zinc/89/37/02/526893702.db2.gz NUWKTUUIHXXAIX-UHFFFAOYSA-N -1 3 426.545 2.364 50 0 IEAAHM O=C(Nc1ccc(N2CCOCC2)cn1)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 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/nfs/dbraw/zinc/37/65/32/556376532.db2.gz NVGXPYSYSYPRPP-QGZVFWFLSA-N -1 3 449.529 2.485 50 0 IEAAHM COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-]c2cc3c(cc2Cl)OCCO3)c1 ZINC000032632535 556411642 /nfs/dbraw/zinc/41/16/42/556411642.db2.gz KUXJYLUMNDVMSO-UHFFFAOYSA-N -1 3 441.845 2.485 50 0 IEAAHM CC[C@@](C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000013138923 556485706 /nfs/dbraw/zinc/48/57/06/556485706.db2.gz IVBVVOVYPYPZNZ-KKSFZXQISA-N -1 3 434.562 2.292 50 0 IEAAHM CCOC(=O)c1[n-]c(COC(=O)c2cccc(-n3cnnn3)c2)c(C(=O)OCC)c1C ZINC000032708018 556500645 /nfs/dbraw/zinc/50/06/45/556500645.db2.gz ULEYUCADDGCZOG-UHFFFAOYSA-N -1 3 427.417 2.009 50 0 IEAAHM COc1ccccc1[C@H](NC(=O)[C@@H](C)[N-]S(=O)(=O)c1ccccc1F)c1nccn1C ZINC000032905105 556550285 /nfs/dbraw/zinc/55/02/85/556550285.db2.gz OIAAUAPRKXEXFU-KUHUBIRLSA-N -1 3 446.504 2.140 50 0 IEAAHM COc1ccccc1N1CCN(C[C@H](CC(=O)Nc2ccc3c(c2)OCO3)C(=O)[O-])CC1 ZINC000071281208 556558018 /nfs/dbraw/zinc/55/80/18/556558018.db2.gz 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CN1C[C@@H](NC(=O)c2ccc(Cl)c([N-]S(=O)(=O)c3ccc(F)cc3)c2)CC1=O ZINC000058162286 556765776 /nfs/dbraw/zinc/76/57/76/556765776.db2.gz PPZLCBGAYVMFEP-ZDUSSCGKSA-N -1 3 425.869 2.240 50 0 IEAAHM Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1OCC(=O)NCCCN1CCOCC1 ZINC000019943626 556953733 /nfs/dbraw/zinc/95/37/33/556953733.db2.gz LRJOMQXBFNMUMT-UHFFFAOYSA-N -1 3 447.557 2.013 50 0 IEAAHM C[C@@H](NC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F)C(=O)NC(C)(C)C ZINC000048302674 557064072 /nfs/dbraw/zinc/06/40/72/557064072.db2.gz XHMGBNWONWAWFK-CRAIPNDOSA-N -1 3 449.548 2.135 50 0 IEAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1C(F)(F)F)NCCc1ccc2c(c1)OCO2 ZINC000024073910 557135443 /nfs/dbraw/zinc/13/54/43/557135443.db2.gz VJCLHXBYXUCMMY-UHFFFAOYSA-N -1 3 444.431 2.461 50 0 IEAAHM O=C(c1ccc2c(c1)NC(=O)CS2)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011449698 557148946 /nfs/dbraw/zinc/14/89/46/557148946.db2.gz YDYPKLRLJJWWMX-UHFFFAOYSA-N -1 3 437.568 2.375 50 0 IEAAHM Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)[N-]N1C(=O)NC2(CCCCC2)C1=O ZINC000010960952 557159435 /nfs/dbraw/zinc/15/94/35/557159435.db2.gz KUDYARMABYPLHR-UHFFFAOYSA-N -1 3 429.260 2.018 50 0 IEAAHM COCc1nc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]32)n[n-]1 ZINC000604405055 557248349 /nfs/dbraw/zinc/24/83/49/557248349.db2.gz PCOHOJGLFDSLQR-HXUWFJFHSA-N -1 3 446.467 2.485 50 0 biogenic IEAAHM C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)C(C)(C)C ZINC000023471590 557363539 /nfs/dbraw/zinc/36/35/39/557363539.db2.gz RFTURZOZNPLRTJ-YMTOWFKASA-N -1 3 426.318 2.180 50 0 IEAAHM NC(=O)C1(N2CCCCC2)CCN(c2ccc(NC(=O)C3CCC3)c(C(=O)[O-])c2)CC1 ZINC000064589153 568934902 /nfs/dbraw/zinc/93/49/02/568934902.db2.gz ORUHSYQWOBJSIW-UHFFFAOYSA-N -1 3 428.533 2.434 50 0 IEAAHM CCCN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1)C[C@@H](O)COC(C)C ZINC000036206688 568972822 /nfs/dbraw/zinc/97/28/22/568972822.db2.gz WLWZQOIPGWPQRX-CQSZACIVSA-N -1 3 425.551 2.468 50 0 IEAAHM CC(C)c1ccc(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)NC3CC3)c2)cc1 ZINC000065025257 569090568 /nfs/dbraw/zinc/09/05/68/569090568.db2.gz RLNHPCFVZBQLTL-UHFFFAOYSA-N -1 3 443.573 2.308 50 0 IEAAHM CS(=O)(=O)[N-]c1ccc(C(=O)C[C@]2(O)C(=O)Nc3cc(Br)ccc32)cc1 ZINC000170619956 569147480 /nfs/dbraw/zinc/14/74/80/569147480.db2.gz IZIDOXBYFMDUGN-QGZVFWFLSA-N -1 3 439.287 2.233 50 0 IEAAHM COc1ccc([C@@]2(C)NC(=O)N([N-]C(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)C2=O)cc1 ZINC000010027044 569151687 /nfs/dbraw/zinc/15/16/87/569151687.db2.gz CRXFKHSJFIUHJM-WSVYEEACSA-N -1 3 440.481 2.240 50 0 IEAAHM CNC(=O)c1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C3CC3)c2)cc1 ZINC000010218034 569153389 /nfs/dbraw/zinc/15/33/89/569153389.db2.gz GMYLGKIXOGDSCB-UHFFFAOYSA-N -1 3 435.933 2.413 50 0 IEAAHM CNC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)[N-]c3ccc(C)cc3)ccc2C)CC1 ZINC000078976276 569321306 /nfs/dbraw/zinc/32/13/06/569321306.db2.gz MXCXJNNAWQVCIB-UHFFFAOYSA-N -1 3 430.530 2.201 50 0 IEAAHM C[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000080337581 569362365 /nfs/dbraw/zinc/36/23/65/569362365.db2.gz JVVMZUCLBOKXHC-SNVBAGLBSA-N -1 3 445.833 2.336 50 0 IEAAHM C[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000080337581 569362367 /nfs/dbraw/zinc/36/23/67/569362367.db2.gz JVVMZUCLBOKXHC-SNVBAGLBSA-N -1 3 445.833 2.336 50 0 IEAAHM Cc1ccc(C(=O)NCCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)c([O-])c1 ZINC000095952844 569376669 /nfs/dbraw/zinc/37/66/69/569376669.db2.gz TVSANQZOUBTCDL-UHFFFAOYSA-N -1 3 436.472 2.383 50 0 IEAAHM O=C([N-]C1(C(=O)NCCCn2cccn2)CCN(Cc2ccccc2)CC1)C(F)(F)F ZINC000095997668 569379033 /nfs/dbraw/zinc/37/90/33/569379033.db2.gz MFPIRXZMKUXWFN-UHFFFAOYSA-N -1 3 437.466 2.103 50 0 IEAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1nnc2cc(-c3nc(C)no3)ccn21 ZINC000225746014 569408122 /nfs/dbraw/zinc/40/81/22/569408122.db2.gz OIJFQOKTFTYQHJ-UHFFFAOYSA-N -1 3 434.865 2.228 50 0 IEAAHM Cc1cccc(C)c1NC(=O)COC(=O)[C@H](C)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000003248685 569442874 /nfs/dbraw/zinc/44/28/74/569442874.db2.gz NFLLRZCVZIDKFV-ZDUSSCGKSA-N -1 3 448.526 2.157 50 0 IEAAHM COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]CC(=O)N1CCCCC1 ZINC000032444767 569461724 /nfs/dbraw/zinc/46/17/24/569461724.db2.gz YBXOXPJOEVKWSQ-UHFFFAOYSA-N -1 3 425.732 2.402 50 0 IEAAHM CCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2sc3c(c2C(=O)NC)CCCC3)n1 ZINC000008867708 569480337 /nfs/dbraw/zinc/48/03/37/569480337.db2.gz NTYAUAOONLTTCQ-UHFFFAOYSA-N -1 3 442.950 2.476 50 0 IEAAHM CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)C[N-]S(=O)(=O)c2cccs2)cc1 ZINC000040081983 569486650 /nfs/dbraw/zinc/48/66/50/569486650.db2.gz YKILINUQNKSOPA-ZDUSSCGKSA-N -1 3 438.527 2.436 50 0 IEAAHM C[C@@]1(c2cccc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)c2)NC(=O)[N-]C1=O ZINC000040111078 569488777 /nfs/dbraw/zinc/48/87/77/569488777.db2.gz SOVNUJNYGOOOBF-NRFANRHFSA-N -1 3 426.498 2.294 50 0 IEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)nc([O-])n(-c2ccccc2OC)c1=O ZINC000009014039 569496609 /nfs/dbraw/zinc/49/66/09/569496609.db2.gz JKQFUBAPTJKCEZ-FQEVSTJZSA-N -1 3 434.452 2.377 50 0 biogenic IEAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000009226263 569513220 /nfs/dbraw/zinc/51/32/20/569513220.db2.gz JRNZJUCZPGDSEK-NSHDSACASA-N -1 3 426.878 2.425 50 0 IEAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000009337483 569523576 /nfs/dbraw/zinc/52/35/76/569523576.db2.gz SNOYFQWAXHNOET-MRXNPFEDSA-N -1 3 435.502 2.095 50 0 IEAAHM COc1ccc(CN2CCCN(C(=O)Cc3c(C)nc(-c4ccccn4)[n-]c3=O)CC2)cc1 ZINC000069979567 569526777 /nfs/dbraw/zinc/52/67/77/569526777.db2.gz ZZCHKEGOJLEQDZ-UHFFFAOYSA-N -1 3 447.539 2.426 50 0 IEAAHM CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)[N-]C4=O)cc2)CC1 ZINC000009445438 569535807 /nfs/dbraw/zinc/53/58/07/569535807.db2.gz WKYOKZNBEFOKBY-UHFFFAOYSA-N -1 3 427.482 2.243 50 0 IEAAHM COc1ccc(NC(=O)[C@H](C)NC(N)=O)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000009487214 569539731 /nfs/dbraw/zinc/53/97/31/569539731.db2.gz VFLUNOVQDBIMOA-JTQLQIEISA-N -1 3 426.882 2.145 50 0 IEAAHM Cc1csc2nc(C)c(S(=O)(=O)[N-]C3CCN(Cc4ccccc4)CC3)c(=O)n12 ZINC000009606166 569551982 /nfs/dbraw/zinc/55/19/82/569551982.db2.gz XCWRDXNDHSTWOQ-UHFFFAOYSA-N -1 3 432.571 2.316 50 0 IEAAHM COc1cc(OC)cc(C(=O)NCC(=O)N2CCC(C(=O)Nc3ccccc3[O-])CC2)c1 ZINC000010294003 569580555 /nfs/dbraw/zinc/58/05/55/569580555.db2.gz FPEMXHIVWOWXLK-UHFFFAOYSA-N -1 3 441.484 2.017 50 0 IEAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000010447009 569582278 /nfs/dbraw/zinc/58/22/78/569582278.db2.gz MYMFKYRLGUGESM-HNNXBMFYSA-N -1 3 433.505 2.370 50 0 IEAAHM Cc1cc(C)n(-c2ccc(=O)n(CC[N-]S(=O)(=O)c3cccc(Cl)c3Cl)n2)n1 ZINC000077197036 569586178 /nfs/dbraw/zinc/58/61/78/569586178.db2.gz FMYINHJAYUKOOK-UHFFFAOYSA-N -1 3 442.328 2.331 50 0 IEAAHM CCN(Cc1ccccc1)Cc1cc(=O)[n-]c(N2CCN(C(=O)NC(C)(C)C)CC2)n1 ZINC000035926759 569587748 /nfs/dbraw/zinc/58/77/48/569587748.db2.gz XCWKICMKLQIBRW-UHFFFAOYSA-N -1 3 426.565 2.422 50 0 IEAAHM CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)[N-]c3nnc(C)s3)c2)CC1 ZINC000012850009 521690796 /nfs/dbraw/zinc/69/07/96/521690796.db2.gz LFBGWOTUBKMDEI-UHFFFAOYSA-N -1 3 429.955 2.078 50 0 IEAAHM COc1ccc(OC)c(NC(=O)COC(=O)C[N-]S(=O)(=O)/C=C\c2ccc(C)cc2)c1 ZINC000035681676 524849745 /nfs/dbraw/zinc/84/97/45/524849745.db2.gz VESUGCIFEVIJIE-KHPPLWFESA-N -1 3 448.497 2.084 50 0 IEAAHM C[C@]1(CSc2ccccc2C(=O)NCCc2ccc3c(c2)OCCO3)NC(=O)[N-]C1=O ZINC000012913502 525277513 /nfs/dbraw/zinc/27/75/13/525277513.db2.gz KMBZHGOIROTORR-JOCHJYFZSA-N -1 3 441.509 2.121 50 0 IEAAHM Cc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cc(=O)[nH]c(=O)[nH]3)ccc2C)c(C)c1 ZINC000012532467 525298964 /nfs/dbraw/zinc/29/89/64/525298964.db2.gz LXUVTBSRHQSPPJ-UHFFFAOYSA-N -1 3 428.470 2.042 50 0 IEAAHM C[C@@H]1Oc2ccc(NC(=O)c3ccccc3SC[C@@]3(C)NC(=O)[N-]C3=O)cc2NC1=O ZINC000012783815 525611688 /nfs/dbraw/zinc/61/16/88/525611688.db2.gz QIEDCMZRCZIUPE-WIUDPPPLSA-N -1 3 440.481 2.349 50 0 IEAAHM COc1ccc2cc(CN(C)C(=O)Cn3cc(Br)c(=O)[n-]c3=O)ccc2c1 ZINC000012793447 525626038 /nfs/dbraw/zinc/62/60/38/525626038.db2.gz PVTOFXWHNSHLCG-UHFFFAOYSA-N -1 3 432.274 2.120 50 0 IEAAHM Cc1nc(C)c(CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(=O)[n-]1 ZINC000012880254 526710022 /nfs/dbraw/zinc/71/00/22/526710022.db2.gz HJSIGLPFHXBRJO-UHFFFAOYSA-N -1 3 438.937 2.396 50 0 IEAAHM COc1ccccc1-c1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 ZINC000002723462 556128777 /nfs/dbraw/zinc/12/87/77/556128777.db2.gz BLOLSVGNMGAXHA-UHFFFAOYSA-N -1 3 444.469 2.018 50 0 IEAAHM Cc1cc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)[N-]CC(F)(F)F)c2)no1 ZINC000032776096 556336949 /nfs/dbraw/zinc/33/69/49/556336949.db2.gz ADZQNIFFIIMKEJ-SNVBAGLBSA-N -1 3 435.380 2.008 50 0 IEAAHM Cc1ccc(NC(=O)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000032780865 556345966 /nfs/dbraw/zinc/34/59/66/556345966.db2.gz STKBDKJMUWGMIB-ZDUSSCGKSA-N -1 3 426.491 2.308 50 0 IEAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)NCc1ccc2c(c1)OCO2 ZINC000013119429 556471745 /nfs/dbraw/zinc/47/17/45/556471745.db2.gz UCPZXCUMANALPP-LLVKDONJSA-N -1 3 426.878 2.061 50 0 IEAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)NCc1ccc2c(c1)OCO2 ZINC000013119428 556471779 /nfs/dbraw/zinc/47/17/79/556471779.db2.gz UCPZXCUMANALPP-NSHDSACASA-N -1 3 426.878 2.061 50 0 IEAAHM O=C(Nc1cccc(I)c1)c1cnc2c(c1)c(=O)[n-]c(=O)n2C1CC1 ZINC000029572216 556478012 /nfs/dbraw/zinc/47/80/12/556478012.db2.gz UQNRLYNKSSVBNI-UHFFFAOYSA-N -1 3 448.220 2.277 50 0 IEAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1ccc(I)cc1 ZINC000029631429 556479563 /nfs/dbraw/zinc/47/95/63/556479563.db2.gz ROTMBSYWVXPLRH-VIFPVBQESA-N -1 3 449.270 2.202 50 0 IEAAHM Cc1noc(C)c1S(=O)(=O)[N-]C1(C(=O)Nc2ccc(-n3ccnc3C)nc2)CCCC1 ZINC000072301591 556525442 /nfs/dbraw/zinc/52/54/42/556525442.db2.gz BDORHOOKEZKJOD-UHFFFAOYSA-N -1 3 444.517 2.410 50 0 IEAAHM C[N-]S(=O)(=O)c1cc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)ccc1Cl ZINC000015469832 556529468 /nfs/dbraw/zinc/52/94/68/556529468.db2.gz ZRXSLEIQYBSDIY-UHFFFAOYSA-N -1 3 449.838 2.376 50 0 IEAAHM O=C(Nc1cccc(OC(F)(F)F)c1)C1CC(=O)Nc2nc(N3CCCC3)[n-]c(=O)c21 ZINC000040283919 556634789 /nfs/dbraw/zinc/63/47/89/556634789.db2.gz BXOSMIUDJVPKSP-LBPRGKRZSA-N -1 3 437.378 2.333 50 0 IEAAHM C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccc(N4CCCC4)cc3)cc2)C1=O ZINC000011858240 556663566 /nfs/dbraw/zinc/66/35/66/556663566.db2.gz LFOKSJAFCIFEMQ-OAHLLOKOSA-N -1 3 449.554 2.400 50 0 IEAAHM O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000011858364 556663954 /nfs/dbraw/zinc/66/39/54/556663954.db2.gz SKHIWSKDMQZRSR-UHFFFAOYSA-N -1 3 445.316 2.316 50 0 IEAAHM Cc1nn(Cn2ccc(C(=O)N3NC=C[C@@]3([O-])C(F)(F)F)n2)c(C)c1Br ZINC000017099370 556664653 /nfs/dbraw/zinc/66/46/53/556664653.db2.gz STNPOKJMEVBWLD-CYBMUJFWSA-N -1 3 435.204 2.047 50 0 IEAAHM CC[C@@H](C)NC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000033033938 556715222 /nfs/dbraw/zinc/71/52/22/556715222.db2.gz JZXFMXOBLGFNSK-MRXNPFEDSA-N -1 3 446.573 2.434 50 0 IEAAHM COc1ccc([C@H]2N[C@H](C(=O)[O-])CS2)cc1CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000061991186 556763526 /nfs/dbraw/zinc/76/35/26/556763526.db2.gz MHTNSZSQTDOLMT-GIJXAMHUSA-N -1 3 441.553 2.264 50 0 biogenic IEAAHM Cc1cc(NC(=O)[C@@H](C)SCC(=O)NC2CCN(C(=O)c3ccccc3[O-])CC2)no1 ZINC000058311463 556779802 /nfs/dbraw/zinc/77/98/02/556779802.db2.gz XEFLXCGJRKPZTI-CQSZACIVSA-N -1 3 446.529 2.170 50 0 IEAAHM NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](c1cccc(C(F)(F)F)c1)[N-]S2(=O)=O ZINC000058465073 556789497 /nfs/dbraw/zinc/78/94/97/556789497.db2.gz CWNGJNCVTRPVOQ-CYBMUJFWSA-N -1 3 441.840 2.409 50 0 IEAAHM O=C(CSc1nc2c(cnn2CCO)c(=O)[n-]1)N1CCC(Cc2ccccc2)CC1 ZINC000033252523 556893245 /nfs/dbraw/zinc/89/32/45/556893245.db2.gz UFAJIFRDDFJHOM-UHFFFAOYSA-N -1 3 427.530 2.098 50 0 IEAAHM O=C(COC(=O)CNC(=O)c1cccc([O-])c1)Nc1c(F)cc(F)cc1Br ZINC000097165557 556994494 /nfs/dbraw/zinc/99/44/94/556994494.db2.gz LOFRLYWDCBFOFA-UHFFFAOYSA-N -1 3 443.200 2.345 50 0 IEAAHM C[C@H](NC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F)C(=O)NC(C)(C)C ZINC000048302673 557063954 /nfs/dbraw/zinc/06/39/54/557063954.db2.gz XHMGBNWONWAWFK-MAUKXSAKSA-N -1 3 449.548 2.135 50 0 IEAAHM CCc1[n-]nc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1C(=O)OC 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