smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Br)ccc1NC(=O)CSC[C@H](N)C(=O)[O-] ZINC000035083045 202286593 /nfs/dbraw/zinc/28/65/93/202286593.db2.gz DWPJVUQJGGUJOL-VIFPVBQESA-N -1 3 347.234 1.841 10 0 EDAEHM CC(C)N1CCC(NS(=O)(=O)c2csc(C(=O)[O-])c2)CC1 ZINC000070157055 202309472 /nfs/dbraw/zinc/30/94/72/202309472.db2.gz LLUHKVIPIIJQIM-UHFFFAOYSA-N -1 3 332.447 1.597 10 0 EDAEHM O=C(c1ccc2c(c1)C(=O)[N-]C2=O)N1CCC(Cn2cccn2)CC1 ZINC000131956156 223286918 /nfs/dbraw/zinc/28/69/18/223286918.db2.gz GTEXLZPKXIXEFM-UHFFFAOYSA-N -1 3 338.367 1.319 10 0 EDAEHM Cc1c2c(cc(=O)n1CCN(C)C)[n-]n(-c1cccc(F)c1)c2=O ZINC000072446025 203225281 /nfs/dbraw/zinc/22/52/81/203225281.db2.gz FAOKVNZWYXQFHQ-UHFFFAOYSA-N -1 3 330.363 1.490 10 0 EDAEHM C[C@@H](C[N-]S(=O)(=O)c1cnc(Cl)c(Cl)c1)[S@](C)=O ZINC000156185070 206061567 /nfs/dbraw/zinc/06/15/67/206061567.db2.gz LAPFSFUIMQQTAS-QVHKOIDPSA-N -1 3 331.246 1.434 10 0 EDAEHM Cc1csc(-c2cccc(S(=O)(=O)[N-]CC(F)(F)CN)c2)n1 ZINC000262024783 139244608 /nfs/dbraw/zinc/24/46/08/139244608.db2.gz JCVRCGJJWGOIAD-UHFFFAOYSA-N -1 3 347.412 1.991 10 0 EDAEHM Cc1nc(C)c(CCC(=O)N(C)[C@@H](C)C(=O)OC(C)(C)C)c(=O)[n-]1 ZINC000175734704 207155406 /nfs/dbraw/zinc/15/54/06/207155406.db2.gz ATHTUDRBEDRAPM-NSHDSACASA-N -1 3 337.420 1.508 10 0 EDAEHM O=c1nc(CSC[C@@H](O)CO)[n-]c2scc(-c3ccco3)c21 ZINC000177434835 207336325 /nfs/dbraw/zinc/33/63/25/207336325.db2.gz OGNLNCNDYJFAQX-QMMMGPOBSA-N -1 3 338.410 1.831 10 0 EDAEHM O=C(CN1CCC[C@H](Cn2cncn2)C1)[N-]OCc1ccccc1 ZINC000119426530 221318314 /nfs/dbraw/zinc/31/83/14/221318314.db2.gz FFLPCJMDIMPORD-INIZCTEOSA-N -1 3 329.404 1.238 10 0 EDAEHM Cc1csc([C@@H]2CCCN(C(=O)C(=O)[N-]c3cnns3)C2)n1 ZINC000192034874 267818142 /nfs/dbraw/zinc/81/81/42/267818142.db2.gz OUJXNSVYMSJLDE-SECBINFHSA-N -1 3 337.430 1.648 10 0 EDAEHM COc1ccc(-n2cc([O-])c(C(=O)N3CCN4CCC[C@H]4C3)n2)cc1 ZINC000181047945 295050305 /nfs/dbraw/zinc/05/03/05/295050305.db2.gz YRUBDRZUFKTZCF-AWEZNQCLSA-N -1 3 342.399 1.507 10 0 EDAEHM Nc1nc(N)c(CCCCC(=O)c2nc3ccccc3o2)c(=O)[n-]1 ZINC000013858967 441168126 /nfs/dbraw/zinc/16/81/26/441168126.db2.gz FSIHPTDYGKCLAA-UHFFFAOYSA-N -1 3 327.344 1.671 10 0 EDAEHM Cc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000081073737 441228455 /nfs/dbraw/zinc/22/84/55/441228455.db2.gz VAHQGBPBLXGCKJ-LBPRGKRZSA-N -1 3 328.344 1.678 10 0 EDAEHM COc1cccc2nnc([N-]C(=O)Nc3ccc4c(c3)OCO4)n21 ZINC000065314582 441417853 /nfs/dbraw/zinc/41/78/53/441417853.db2.gz PFKOLKSNNJSFTN-UHFFFAOYSA-N -1 3 327.300 2.111 10 0 EDAEHM O=S(=O)([N-][C@@H]1CCc2ncnn2C1)c1cc(Cl)ccc1Cl ZINC000113299133 441599884 /nfs/dbraw/zinc/59/98/84/441599884.db2.gz ZVENYVCKRAWSOW-SECBINFHSA-N -1 3 347.227 1.878 10 0 EDAEHM CN(C)C[C@@H]1CN(C(=O)c2ccc(Br)cc2[O-])CCO1 ZINC000116977886 441861611 /nfs/dbraw/zinc/86/16/11/441861611.db2.gz LQXSXTNWBURPEW-LLVKDONJSA-N -1 3 343.221 1.557 10 0 EDAEHM CCCCCC[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)[O-] ZINC000169319094 442226563 /nfs/dbraw/zinc/22/65/63/442226563.db2.gz QAHVMHDNURLFLM-PMPSAXMXSA-N -1 3 336.432 1.457 10 0 EDAEHM CN1CCO[C@H](C[N-]S(=O)(=O)c2ccccc2C(F)(F)F)C1 ZINC000194733922 442944821 /nfs/dbraw/zinc/94/48/21/442944821.db2.gz HJJVYALALBDZNR-SNVBAGLBSA-N -1 3 338.351 1.314 10 0 EDAEHM O=C(c1nnc2ccccc2c1[O-])N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000121497252 594868888 /nfs/dbraw/zinc/86/88/88/594868888.db2.gz GSLLNZKHXXNURN-KPZWWZAWSA-N -1 3 327.384 1.690 10 0 EDAEHM CCOC(=O)CCCCCn1cc(Br)c(=O)[n-]c1=O ZINC000071292736 203090861 /nfs/dbraw/zinc/09/08/61/203090861.db2.gz FCKVVFLFKWXCNK-UHFFFAOYSA-N -1 3 333.182 1.423 10 0 EDAEHM COC(=O)c1cc(S(=O)(=O)N2CCCSCC2)ccc1[O-] ZINC000044493725 204302196 /nfs/dbraw/zinc/30/21/96/204302196.db2.gz UACLQVHFVJFNCO-UHFFFAOYSA-N -1 3 331.415 1.306 10 0 EDAEHM C[C@H]1C[C@@H]1C[N-]S(=O)(=O)c1cc(CO)sc1Br ZINC000160752328 206311668 /nfs/dbraw/zinc/31/16/68/206311668.db2.gz PPFBDZCIHBNEIY-NKWVEPMBSA-N -1 3 340.264 1.937 10 0 EDAEHM Cc1ccc2c(c1)[C@H](N1CCO[C@H](CN(C)CC(=O)[O-])C1)[C@@H](C)C2 ZINC000263528018 139346598 /nfs/dbraw/zinc/34/65/98/139346598.db2.gz UYEWTGQDASLBBJ-ZSZQSSIHSA-N -1 3 332.444 1.946 10 0 EDAEHM O=C([C@@H]1CCCO[C@@H]1c1ccccc1)N1CCN2C(=O)[N-]C(=O)[C@@H]2C1 ZINC000328969346 304339130 /nfs/dbraw/zinc/33/91/30/304339130.db2.gz ULQFODXUSCXHLC-QLFBSQMISA-N -1 3 343.383 1.757 10 0 EDAEHM CC[C@@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1cc(C(=O)[O-])oc1C ZINC000248853396 287231125 /nfs/dbraw/zinc/23/11/25/287231125.db2.gz BXIYZLOHZDXVEB-NEPJUHHUSA-N -1 3 342.417 1.534 10 0 EDAEHM C[C@H](C[N-]S(=O)(=O)c1ccc(CNC(C)(C)C)o1)[S@@](C)=O ZINC000166470273 226160916 /nfs/dbraw/zinc/16/09/16/226160916.db2.gz XDLWORJQKCKOGT-SBKAZYGRSA-N -1 3 336.479 1.213 10 0 EDAEHM COC(C[N-]S(=O)(=O)c1ccc(Br)s1)OC ZINC000015041928 441194057 /nfs/dbraw/zinc/19/40/57/441194057.db2.gz KYXDINQHNWUMGY-UHFFFAOYSA-N -1 3 330.225 1.408 10 0 EDAEHM C[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2CCCC[C@@H]2CO)ccc1F ZINC000179250847 442605997 /nfs/dbraw/zinc/60/59/97/442605997.db2.gz NPCPZHFFQURDSJ-DGCLKSJQSA-N -1 3 344.408 1.015 10 0 EDAEHM CN(C[C@@H](O)COCc1ccccc1)C(=O)c1cccc2[n-]nnc21 ZINC000188270973 442732059 /nfs/dbraw/zinc/73/20/59/442732059.db2.gz HRWFUJFKWONDJW-CQSZACIVSA-N -1 3 340.383 1.608 10 0 EDAEHM CN(C[C@@H](O)COCc1ccccc1)C(=O)c1cccc2nn[n-]c21 ZINC000188270973 442732060 /nfs/dbraw/zinc/73/20/60/442732060.db2.gz HRWFUJFKWONDJW-CQSZACIVSA-N -1 3 340.383 1.608 10 0 EDAEHM CN(C[C@@H](O)COCc1ccccc1)C(=O)c1cccc2n[n-]nc21 ZINC000188270973 442732061 /nfs/dbraw/zinc/73/20/61/442732061.db2.gz HRWFUJFKWONDJW-CQSZACIVSA-N -1 3 340.383 1.608 10 0 EDAEHM O=C(c1cc([O-])ccc1C(F)(F)F)N1CC[C@@H](N2CCOCC2)C1 ZINC000189443539 442955091 /nfs/dbraw/zinc/95/50/91/442955091.db2.gz UHEILCYIDKDXSK-LLVKDONJSA-N -1 3 344.333 1.958 10 0 EDAEHM CC(C)(C)OC(=O)NCCN1CCN[C@@H](c2ccccc2C(=O)[O-])C1 ZINC000616654799 450457539 /nfs/dbraw/zinc/45/75/39/450457539.db2.gz QMMJCVSKMBMBLS-OAHLLOKOSA-N -1 3 349.431 1.856 10 0 EDAEHM COc1cc2c(c([O-])c1C)C(=O)[C@]1(O)c3cccc(O)c3OC[C@H]1O2 ZINC000013378588 560215796 /nfs/dbraw/zinc/21/57/96/560215796.db2.gz ZVSXALWTWGTZSP-ACJLOTCBSA-N -1 3 344.319 1.639 10 0 biogenic,in-vitro EDAEHM COc1ccnc(C(=O)N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)c1 ZINC000864833126 596376250 /nfs/dbraw/zinc/37/62/50/596376250.db2.gz DKKFFCIAKCLLPO-LLVKDONJSA-N -1 3 343.387 1.282 10 0 EDAEHM CC(C)C[C@@H]([N-]S(=O)(=O)c1cnccc1Cl)C(=O)N(C)C ZINC000071203966 202340334 /nfs/dbraw/zinc/34/03/34/202340334.db2.gz VOFHQYAXRCPDSC-LLVKDONJSA-N -1 3 333.841 1.516 10 0 EDAEHM COC(=O)[C@H](C)S(=O)(=O)[N-]Cc1cc(Br)cs1 ZINC000071322506 203092763 /nfs/dbraw/zinc/09/27/63/203092763.db2.gz VGHZVDPBFDCYAQ-LURJTMIESA-N -1 3 342.236 1.492 10 0 EDAEHM CS(=O)(=O)CCCC(=O)[N-]C1=NN=C(c2ccccc2)CS1 ZINC000071530123 203099710 /nfs/dbraw/zinc/09/97/10/203099710.db2.gz UXKDPHIPQVMLTK-UHFFFAOYSA-N -1 3 339.442 1.435 10 0 EDAEHM CC[C@H](C)[C@H](C)[N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F ZINC000049095040 204366068 /nfs/dbraw/zinc/36/60/68/204366068.db2.gz PVAUKBDLIQLHBK-UWVGGRQHSA-N -1 3 337.438 1.942 10 0 EDAEHM O=C([O-])[C@@]12CCC[C@H]1CN(C(=O)NC[C@@H]1CCCCN1C1CC1)C2 ZINC000263371439 304166106 /nfs/dbraw/zinc/16/61/06/304166106.db2.gz NBWVDNXBMZQBLT-DHSIGJKJSA-N -1 3 335.448 1.900 10 0 EDAEHM CCc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1sccc1OC ZINC000124201969 204953506 /nfs/dbraw/zinc/95/35/06/204953506.db2.gz CVTSABPQPDCBAC-VIFPVBQESA-N -1 3 342.446 1.724 10 0 EDAEHM C[C@H](NC(=O)CN1CC(=O)[N-]C1=O)c1c(Cl)ccc(F)c1Cl ZINC000111574022 220166248 /nfs/dbraw/zinc/16/62/48/220166248.db2.gz IHOVIUKHURROGL-LURJTMIESA-N -1 3 348.161 1.862 10 0 EDAEHM CSCC[C@H](N)C(=O)NCc1ccc([O-])c(Br)c1 ZINC000157622833 206147379 /nfs/dbraw/zinc/14/73/79/206147379.db2.gz VBHUEARLXMFGQM-JTQLQIEISA-N -1 3 333.251 1.851 10 0 EDAEHM CC[C@H]1CCN(S(=O)(=O)c2cc(Br)c[n-]c2=NN)C1 ZINC000160574999 206305263 /nfs/dbraw/zinc/30/52/63/206305263.db2.gz BCZWPYGMEDNUKA-QMMMGPOBSA-N -1 3 349.254 1.550 10 0 EDAEHM COc1ccc(CNC(=O)c2c(=O)nc3c(C)cccn3c2[O-])cc1 ZINC000136836848 441728083 /nfs/dbraw/zinc/72/80/83/441728083.db2.gz SDBQVCDXCVITFG-UHFFFAOYSA-N -1 3 339.351 1.647 10 0 EDAEHM CN(C(=O)c1ccc(O)cc1[O-])[C@@H]1CCCN(c2cccnn2)C1 ZINC000122476666 441850913 /nfs/dbraw/zinc/85/09/13/441850913.db2.gz CDPCJEHLLKZIGJ-GFCCVEGCSA-N -1 3 328.372 1.629 10 0 EDAEHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)C(=O)N[C@H]3C[C@H]3C)c2)n1 ZINC000170823986 442269443 /nfs/dbraw/zinc/26/94/43/442269443.db2.gz BXRDVTAWHKZKOA-YGRLFVJLSA-N -1 3 340.383 1.462 10 0 EDAEHM O=C(c1nn(-c2ccccc2F)cc1[O-])N1CCN2CCC[C@H]2C1 ZINC000171471300 442351311 /nfs/dbraw/zinc/35/13/11/442351311.db2.gz JARVSMCSVIBYSE-LBPRGKRZSA-N -1 3 330.363 1.637 10 0 EDAEHM CC(C)N1C[C@@H](C)[C@@H](NC(=O)c2ccc3c(c2)[n-]c(=S)[nH]c3=O)C1 ZINC000155402456 442395449 /nfs/dbraw/zinc/39/54/49/442395449.db2.gz PQPUZOVPIHWFTL-YGRLFVJLSA-N -1 3 346.456 1.670 10 0 EDAEHM O=C(/C=C/c1cncc([O-])c1)N[C@H]1CCCN(c2cccnn2)C1 ZINC000179504635 442469428 /nfs/dbraw/zinc/46/94/28/442469428.db2.gz KPTZIDBHTSJODO-GJBLVYBDSA-N -1 3 325.372 1.376 10 0 EDAEHM C[C@@H](NC(=O)C(=O)[N-]c1cnns1)c1cccc(-n2ccnc2)c1 ZINC000192035880 442575933 /nfs/dbraw/zinc/57/59/33/442575933.db2.gz BRAGSZWUFCWENZ-SNVBAGLBSA-N -1 3 342.384 1.540 10 0 EDAEHM CC(C)c1nnc2n1C[C@H]([N-]S(=O)(=O)c1cccs1)CC2 ZINC000181724346 442713078 /nfs/dbraw/zinc/71/30/78/442713078.db2.gz YWBIJVVVLSZNIQ-SNVBAGLBSA-N -1 3 326.447 1.756 10 0 EDAEHM CC(C)N1CCO[C@H](CN2CCN(C(=O)c3cccc([O-])c3)CC2)C1 ZINC000182389743 442762826 /nfs/dbraw/zinc/76/28/26/442762826.db2.gz AZYZXTAQRUJEFH-GOSISDBHSA-N -1 3 347.459 1.259 10 0 EDAEHM CCCCn1c(=O)[n-]nc1S(=O)(=O)Cc1nnc(C(C)C)n1C ZINC000183518530 442936309 /nfs/dbraw/zinc/93/63/09/442936309.db2.gz HTOHTAWEDBEDNS-UHFFFAOYSA-N -1 3 342.425 1.010 10 0 EDAEHM O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)N1CCN2CCCC[C@H]2C1 ZINC000195222895 442998525 /nfs/dbraw/zinc/99/85/25/442998525.db2.gz NIFVDGCPKPMIHK-LBPRGKRZSA-N -1 3 328.372 1.272 10 0 EDAEHM C[C@H](O)CN1CCN(C(=O)c2ccc(C(F)(F)F)cc2[O-])C[C@@H]1C ZINC000245603493 443239506 /nfs/dbraw/zinc/23/95/06/443239506.db2.gz GZCMOUBENXOPSX-QWRGUYRKSA-N -1 3 346.349 1.938 10 0 EDAEHM Cc1noc([C@H](C)N2CCN(C(=O)/C=C\c3cncc([O-])c3)CC2)n1 ZINC000492393650 448210022 /nfs/dbraw/zinc/21/00/22/448210022.db2.gz DUYFPIYUTKQFTF-MVZIDQBPSA-N -1 3 343.387 1.397 10 0 EDAEHM C[C@@H](NC(=O)CC[N-]S(=O)(=O)c1cccs1)[C@H]1CCCO1 ZINC000075653229 486890047 /nfs/dbraw/zinc/89/00/47/486890047.db2.gz YMNGORLACQYVMX-GHMZBOCLSA-N -1 3 332.447 1.100 10 0 EDAEHM CN1C[C@H](C[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1=O ZINC000074863288 491015349 /nfs/dbraw/zinc/01/53/49/491015349.db2.gz YAVRMFCPLQKSOY-QMMMGPOBSA-N -1 3 337.228 1.750 10 0 EDAEHM Cc1[nH]nc(C(=O)N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)c1C ZINC000864839118 596381285 /nfs/dbraw/zinc/38/12/85/596381285.db2.gz DFKRSLREWJJVMM-LLVKDONJSA-N -1 3 330.392 1.218 10 0 EDAEHM CN(C)C(=O)[C@@H]1CC[C@@H](C(=O)[O-])N(Cc2cnn(C(C)(C)C)c2)C1 ZINC000685940309 539578156 /nfs/dbraw/zinc/57/81/56/539578156.db2.gz CWONKXYEMZGHSE-KGLIPLIRSA-N -1 3 336.436 1.392 10 0 EDAEHM N[C@H](CSCC(=O)Nc1cccc(Br)c1)C(=O)[O-] ZINC000019440694 202007702 /nfs/dbraw/zinc/00/77/02/202007702.db2.gz SHTWZNUAAYGSQL-SECBINFHSA-N -1 3 333.207 1.533 10 0 EDAEHM CCN1CCN(c2ccc(NS(=O)(=O)CC)c(C(=O)[O-])c2)CC1 ZINC000033259897 202254271 /nfs/dbraw/zinc/25/42/71/202254271.db2.gz HEAIZMXBYLPOEK-UHFFFAOYSA-N -1 3 341.433 1.288 10 0 EDAEHM CO[C@H]1CN[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2Br)C1 ZINC000071392342 202349681 /nfs/dbraw/zinc/34/96/81/202349681.db2.gz AVJXJACLXPHYNH-LDYMZIIASA-N -1 3 343.177 1.463 10 0 EDAEHM C[C@H](N)C(=O)N[C@@H](COC(=O)CCCCC1CCCCC1)C(=O)[O-] ZINC000090636408 201371900 /nfs/dbraw/zinc/37/19/00/201371900.db2.gz TVZQGTQERNGWRH-JSGCOSHPSA-N -1 3 342.436 1.587 10 0 EDAEHM O=C(Cn1cc(F)c(=O)[n-]c1=O)c1ccc(Br)s1 ZINC000070154469 203073869 /nfs/dbraw/zinc/07/38/69/203073869.db2.gz 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FGQYWSVWOSYZEZ-UHFFFAOYSA-N -1 3 344.194 1.326 10 0 EDAEHM Cc1cc(Br)ccc1NC(=O)CSC[C@@H](N)C(=O)[O-] ZINC000035083046 213006601 /nfs/dbraw/zinc/00/66/01/213006601.db2.gz DWPJVUQJGGUJOL-SECBINFHSA-N -1 3 347.234 1.841 10 0 EDAEHM COc1ccc(CNC(=O)c2c(=O)nc3ccc(C)cn3c2[O-])cc1 ZINC000226822228 242115028 /nfs/dbraw/zinc/11/50/28/242115028.db2.gz XGWUSJPFKNANRB-UHFFFAOYSA-N -1 3 339.351 1.647 10 0 EDAEHM Cc1nc(Cl)sc1S(=O)(=O)[N-]C[C@H](C(C)C)N(C)C ZINC000040803558 213387761 /nfs/dbraw/zinc/38/77/61/213387761.db2.gz TWWAQRBFBSTVMG-SECBINFHSA-N -1 3 325.887 1.969 10 0 EDAEHM Cc1csc(C[N-]S(=O)(=O)c2cccc(C(N)=S)c2)n1 ZINC000049534707 214015948 /nfs/dbraw/zinc/01/59/48/214015948.db2.gz AVFGADFZWHXTDR-UHFFFAOYSA-N -1 3 327.456 1.564 10 0 EDAEHM CC(C)N(CCNS(=O)(=O)c1ccsc1C(=O)[O-])C(C)C ZINC000012141230 211303986 /nfs/dbraw/zinc/30/39/86/211303986.db2.gz BEGOIDFICHSQKD-UHFFFAOYSA-N -1 3 334.463 1.843 10 0 EDAEHM Cc1ccc2c(c1)[C@H](N1CCO[C@@H](CN(C)CC(=O)[O-])C1)[C@@H](C)C2 ZINC000263528017 139346676 /nfs/dbraw/zinc/34/66/76/139346676.db2.gz UYEWTGQDASLBBJ-URLQWDBASA-N -1 3 332.444 1.946 10 0 EDAEHM CO[C@@H]1CN[C@@H](C(=O)Nc2cc(Br)cc(C(=O)[O-])c2)C1 ZINC000166653743 533485740 /nfs/dbraw/zinc/48/57/40/533485740.db2.gz LATBYQSGBPIXSV-WDEREUQCSA-N -1 3 343.177 1.463 10 0 EDAEHM CC(C)c1ccc(C(=O)NC[C@H]2CS(=O)(=O)CCO2)c([O-])c1 ZINC000333115629 141266634 /nfs/dbraw/zinc/26/66/34/141266634.db2.gz YPYWOPATYWLZNZ-LBPRGKRZSA-N -1 3 327.402 1.059 10 0 EDAEHM Cc1ccccc1-c1c(Cl)[n-]c(=O)n(CC[S@@](C)=O)c1=O ZINC000159678388 225259450 /nfs/dbraw/zinc/25/94/50/225259450.db2.gz PEGPWRNHJZNBRC-NRFANRHFSA-N -1 3 326.805 1.544 10 0 EDAEHM COC(=O)c1sccc1S(=O)(=O)[N-]C[C@@H]1CCCC[C@@H]1O ZINC000085989474 441456392 /nfs/dbraw/zinc/45/63/92/441456392.db2.gz MAHRHIQCYKQVBS-UWVGGRQHSA-N -1 3 333.431 1.364 10 0 EDAEHM CCc1nc2n(n1)C[C@H]([N-]S(=O)(=O)c1ccc(Cl)s1)CC2 ZINC000114874312 441694581 /nfs/dbraw/zinc/69/45/81/441694581.db2.gz PCEOUBRNIPILDO-MRVPVSSYSA-N -1 3 346.865 1.849 10 0 EDAEHM COc1ccc2c(c1)OC[C@]1(C(=O)[O-])CN(Cc3n[nH]c(C)n3)C[C@H]21 ZINC000095523375 441948960 /nfs/dbraw/zinc/94/89/60/441948960.db2.gz BGNILGCTRCHGAY-CXAGYDPISA-N -1 3 344.371 1.185 10 0 EDAEHM CC(C)N1C[C@H](NC(=O)CSc2n[n-]c(=S)s2)[C@@H](C)C1 ZINC000161177727 441967204 /nfs/dbraw/zinc/96/72/04/441967204.db2.gz BECJGTTXNRZOPP-IUCAKERBSA-N -1 3 332.520 1.764 10 0 EDAEHM CC[C@H]1CN(C(=O)c2ccc(Cl)cc2[O-])CCN1C[C@H](C)O ZINC000247262640 442843945 /nfs/dbraw/zinc/84/39/45/442843945.db2.gz XRNIMCWSGVTNNW-AAEUAGOBSA-N -1 3 326.824 1.963 10 0 EDAEHM CC(C)(C)OC(=O)NCCN1CCNC[C@@H]1c1ccccc1C(=O)[O-] ZINC000616635662 450456094 /nfs/dbraw/zinc/45/60/94/450456094.db2.gz DSCKXJJXTQBYKA-OAHLLOKOSA-N -1 3 349.431 1.856 10 0 EDAEHM COc1ccc(C(=O)[N-]C(=O)CN2CC[C@]3(O)CCCC[C@H]3C2)cc1 ZINC000247298997 536734827 /nfs/dbraw/zinc/73/48/27/536734827.db2.gz UPFVNCZFLYYFRG-HNAYVOBHSA-N -1 3 346.427 1.579 10 0 EDAEHM COc1ccc(C(=O)[N-]C(=O)CN2CC[C@@]3(O)CCCC[C@H]3C2)cc1 ZINC000247299010 536735253 /nfs/dbraw/zinc/73/52/53/536735253.db2.gz UPFVNCZFLYYFRG-KXBFYZLASA-N -1 3 346.427 1.579 10 0 EDAEHM CN(C)c1nc([C@H]2CCN(C(=O)CCc3cccnc3)C2)cc(=O)[n-]1 ZINC000864843353 596384941 /nfs/dbraw/zinc/38/49/41/596384941.db2.gz QNMSJKSJXSTWTQ-AWEZNQCLSA-N -1 3 341.415 1.592 10 0 EDAEHM Cc1ocnc1C(=O)N1CC[C@@H](c2cc(=O)[n-]c(N3CCCC3)n2)C1 ZINC000864858103 596391166 /nfs/dbraw/zinc/39/11/66/596391166.db2.gz JIOPXMILMAXZCE-GFCCVEGCSA-N -1 3 343.387 1.709 10 0 EDAEHM COCCN[C@H](C(=O)[O-])c1cc(Br)c2c(c1)OCCO2 ZINC000053260232 214173478 /nfs/dbraw/zinc/17/34/78/214173478.db2.gz FNOWHOGYRWFRFL-NSHDSACASA-N -1 3 346.177 1.582 10 0 EDAEHM O=S1(=O)CCC[C@H](NCc2ccc([O-])c(Br)c2)C1 ZINC000069143323 215363779 /nfs/dbraw/zinc/36/37/79/215363779.db2.gz QHMKWKVGIDQUDS-JTQLQIEISA-N -1 3 334.235 1.822 10 0 EDAEHM COc1cccc(C(=O)N2CCO[C@@H](Cn3cc(C)cn3)C2)c1[O-] ZINC000112117897 220246393 /nfs/dbraw/zinc/24/63/93/220246393.db2.gz GPDCSLBRNLEVBF-CYBMUJFWSA-N -1 3 331.372 1.447 10 0 EDAEHM COC(=O)N[C@H](CC(C)C)C(=O)Nc1cc(-c2nccn2C)[n-]n1 ZINC000119388067 221309132 /nfs/dbraw/zinc/30/91/32/221309132.db2.gz DQVMDJMUWNXIPL-LLVKDONJSA-N -1 3 334.380 1.519 10 0 EDAEHM COC(=O)N[C@H](CC(C)C)C(=O)Nc1cc(-c2nccn2C)n[n-]1 ZINC000119388067 221309134 /nfs/dbraw/zinc/30/91/34/221309134.db2.gz DQVMDJMUWNXIPL-LLVKDONJSA-N -1 3 334.380 1.519 10 0 EDAEHM CCc1nc2n(n1)C[C@@H]([N-]S(=O)(=O)c1sccc1OC)CC2 ZINC000120691744 442118441 /nfs/dbraw/zinc/11/84/41/442118441.db2.gz YBXHBFVXCUOJLM-VIFPVBQESA-N -1 3 342.446 1.204 10 0 EDAEHM COc1cccc(C(=O)N[C@H]2CCCN(c3cccnn3)C2)c1[O-] ZINC000156574136 442496183 /nfs/dbraw/zinc/49/61/83/442496183.db2.gz RUNKHXRHCCIMFF-LBPRGKRZSA-N -1 3 328.372 1.590 10 0 EDAEHM CCN1CCN([C@@H]2C[C@H](C(=O)[O-])CN(C(=O)OC(C)(C)C)C2)CC1 ZINC000536960255 448548848 /nfs/dbraw/zinc/54/88/48/448548848.db2.gz ULEPMJRNHPNDFF-UONOGXRCSA-N -1 3 341.452 1.334 10 0 EDAEHM CCNCc1cc(S(=O)(=O)[N-]C2(C)CC2)c(Br)o1 ZINC000168545245 528335739 /nfs/dbraw/zinc/33/57/39/528335739.db2.gz BZGNFZJPSIVQKL-UHFFFAOYSA-N -1 3 337.239 1.982 10 0 EDAEHM O=C([O-])[C@H]1CC12CCN(CCN1C(=O)c3ccccc3C1=O)CC2 ZINC000405315585 600289308 /nfs/dbraw/zinc/28/93/08/600289308.db2.gz JDLDMTDRXABHTO-CQSZACIVSA-N -1 3 328.368 1.469 10 0 EDAEHM CS(=O)(=O)[N-]c1cc(NC(=O)c2csc(N)n2)ccc1F ZINC000055186724 214285475 /nfs/dbraw/zinc/28/54/75/214285475.db2.gz CZRVGIDJBIUKBK-UHFFFAOYSA-N -1 3 330.366 1.488 10 0 EDAEHM Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N[C@H](CC(C)C)CN(C)C ZINC000067044242 215106216 /nfs/dbraw/zinc/10/62/16/215106216.db2.gz BDNGVJWBQZVOLC-CQSZACIVSA-N -1 3 347.463 1.274 10 0 EDAEHM COC(=O)CCC[N-]S(=O)(=O)c1c(Cl)nc2sccn21 ZINC000040806813 213390085 /nfs/dbraw/zinc/39/00/85/213390085.db2.gz KYAXASCKOBQDRK-UHFFFAOYSA-N -1 3 337.810 1.281 10 0 EDAEHM CNC(=O)c1ccc([N-]S(=O)(=O)c2sc(=O)[nH]c2C)cc1 ZINC000037856307 213171882 /nfs/dbraw/zinc/17/18/82/213171882.db2.gz RRPJEBOQICAUDJ-UHFFFAOYSA-N -1 3 327.387 1.318 10 0 EDAEHM O=S(=O)([N-]CC[C@@H]1CCCO1)c1cncc(Br)c1 ZINC000044257252 213616739 /nfs/dbraw/zinc/61/67/39/213616739.db2.gz YDFYYMIVNKNQLX-JTQLQIEISA-N -1 3 335.223 1.692 10 0 EDAEHM Cc1nnc2sc(C[N-]S(=O)(=O)Cc3ccc(F)cc3)nn12 ZINC000049721898 214029212 /nfs/dbraw/zinc/02/92/12/214029212.db2.gz XDJYGQYPQIXEJO-UHFFFAOYSA-N -1 3 341.393 1.253 10 0 EDAEHM Cc1oc2[n-]c(=O)n(-c3ccccc3)c(=O)c2c1C(=O)N[C@@H]1C[C@@H]1C ZINC000111599334 220167699 /nfs/dbraw/zinc/16/76/99/220167699.db2.gz QNVDVFNDLFQIRP-JOYOIKCWSA-N -1 3 339.351 1.719 10 0 EDAEHM Cc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000081073740 217358000 /nfs/dbraw/zinc/35/80/00/217358000.db2.gz VAHQGBPBLXGCKJ-GFCCVEGCSA-N -1 3 328.344 1.678 10 0 EDAEHM C[C@H]([N-]S(=O)(=O)c1ccccc1)c1nc(C2(N)CCCC2)no1 ZINC000261857249 139231862 /nfs/dbraw/zinc/23/18/62/139231862.db2.gz UAYDOOVOOFWNJY-NSHDSACASA-N -1 3 336.417 1.837 10 0 EDAEHM CNc1nc(-c2cnn[n-]2)nc(C2CC2)c1I ZINC000159017109 533072089 /nfs/dbraw/zinc/07/20/89/533072089.db2.gz DFAJXJDLZKHPCN-UHFFFAOYSA-N -1 3 342.144 1.785 10 0 EDAEHM CNc1nc(-c2c[n-]nn2)nc(C2CC2)c1I ZINC000159017109 533072097 /nfs/dbraw/zinc/07/20/97/533072097.db2.gz DFAJXJDLZKHPCN-UHFFFAOYSA-N -1 3 342.144 1.785 10 0 EDAEHM CNc1nc(-c2cn[n-]n2)nc(C2CC2)c1I ZINC000159017109 533072101 /nfs/dbraw/zinc/07/21/01/533072101.db2.gz DFAJXJDLZKHPCN-UHFFFAOYSA-N -1 3 342.144 1.785 10 0 EDAEHM O=S(=O)([N-][C@@H]1CCCn2ncnc21)c1cc(F)ccc1Cl ZINC000176747313 296460826 /nfs/dbraw/zinc/46/08/26/296460826.db2.gz MTCUCHGBQJYJJA-SNVBAGLBSA-N -1 3 330.772 1.884 10 0 EDAEHM COC(=O)CCC[N-]S(=O)(=O)c1cnc(Cl)c(Cl)c1 ZINC000081673129 441301484 /nfs/dbraw/zinc/30/14/84/441301484.db2.gz BMHAHJXZIBXPLK-UHFFFAOYSA-N -1 3 327.189 1.620 10 0 EDAEHM Cc1nc(C)n(C[C@@H]2CCCN(Cc3cc(=O)n4[n-]ccc4n3)C2)n1 ZINC000108867808 441479198 /nfs/dbraw/zinc/47/91/98/441479198.db2.gz BQMIQPDQDIABAL-CQSZACIVSA-N -1 3 341.419 1.143 10 0 EDAEHM Cc1cc(=O)[n-]c([C@H](C)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)n1 ZINC000192721058 442680174 /nfs/dbraw/zinc/68/01/74/442680174.db2.gz MFFAKSGMKMLSFU-QWRGUYRKSA-N -1 3 336.417 1.550 10 0 EDAEHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)[C@@H]3CNC(=O)C3)c2)n1 ZINC000194808154 442956259 /nfs/dbraw/zinc/95/62/59/442956259.db2.gz BQACAGYNZIAVBE-NSHDSACASA-N -1 3 326.356 1.074 10 0 EDAEHM Cc1csc(C[N-]S(=O)(=O)c2cc(C)c(F)c(CO)c2)n1 ZINC000159002422 534818254 /nfs/dbraw/zinc/81/82/54/534818254.db2.gz WAMFTCAGTZBNMU-UHFFFAOYSA-N -1 3 330.406 1.870 10 0 EDAEHM Cc1nonc1CN1CC[C@H](c2cc(=O)[n-]c(N3CCCC3)n2)C1 ZINC000864335072 596852324 /nfs/dbraw/zinc/85/23/24/596852324.db2.gz XOZUEBAMCKXCEF-LBPRGKRZSA-N -1 3 330.392 1.463 10 0 EDAEHM CCc1cc2c(CN3CCO[C@H](CN(C)C)C3)cc(=O)oc2cc1[O-] ZINC000155309930 529569647 /nfs/dbraw/zinc/56/96/47/529569647.db2.gz STPJYSSDOUIGFI-OAHLLOKOSA-N -1 3 346.427 1.823 10 0 EDAEHM Nc1c(=O)[n-]cnc1Nc1ccc(I)cc1 ZINC000040782386 213387428 /nfs/dbraw/zinc/38/74/28/213387428.db2.gz CFARGMATSTWEBH-UHFFFAOYSA-N -1 3 328.113 1.700 10 0 EDAEHM CCc1ccc([O-])c(C(=O)N[C@H]2CCCn3nc(COC)nc32)c1 ZINC000092602882 138289950 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