smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccccc2C2=C1[C@H](c1ccc3c(c1)OCO3)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000004111102 204027327 /nfs/dbraw/zinc/02/73/27/204027327.db2.gz JPDCKSGOTOGAHQ-AWEZNQCLSA-N -1 3 387.351 1.957 50 30 GDEAHM Cc1nc(C)c(CC(=O)N2CC(=O)N(c3ccc(C#N)cc3)C[C@H]2C)c(=O)[n-]1 ZINC000091651298 136176860 /nfs/dbraw/zinc/17/68/60/136176860.db2.gz JPSPCXIHLNPELH-GFCCVEGCSA-N -1 3 379.420 1.065 50 30 GDEAHM CC(C)[C@](C)(C#N)NC(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c1ccccc1 ZINC000005906029 519828989 /nfs/dbraw/zinc/82/89/89/519828989.db2.gz QKMAXZCLQFEBHE-BBVFFXRHSA-N -1 3 393.465 1.174 50 30 GDEAHM COc1ccccc1-c1nc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)n[n-]1 ZINC000058218622 524277124 /nfs/dbraw/zinc/27/71/24/524277124.db2.gz QXGPIDHMXJNOBK-LLVKDONJSA-N -1 3 379.442 1.740 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(O)c(OCC)c1 ZINC000004387645 570732040 /nfs/dbraw/zinc/73/20/40/570732040.db2.gz IWCWIRJMANNBDY-OAHLLOKOSA-N -1 3 399.403 1.728 50 30 GDEAHM CNC(=O)[C@@H]1CC(=O)[N-]/C(=N\N=C(/C)CCc2ccc3c(c2)OCO3)S1 ZINC000004872024 570352147 /nfs/dbraw/zinc/35/21/47/570352147.db2.gz DODYAOYRAVUVBE-ANKPHQHTSA-N -1 3 376.438 1.448 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(N(C)C)cc1 ZINC000006026071 570814931 /nfs/dbraw/zinc/81/49/31/570814931.db2.gz ACKUFEFSKNEQAF-OAHLLOKOSA-N -1 3 382.420 1.690 50 30 GDEAHM COc1cc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000000951785 203868104 /nfs/dbraw/zinc/86/81/04/203868104.db2.gz UIDHVMIRFIECSI-CQSZACIVSA-N -1 3 399.403 1.654 50 30 GDEAHM O=C1c2ccccc2C2=C1[C@@H](c1ccc3c(c1)OCO3)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000004111101 204028035 /nfs/dbraw/zinc/02/80/35/204028035.db2.gz JPDCKSGOTOGAHQ-CQSZACIVSA-N -1 3 387.351 1.957 50 30 GDEAHM CCOC(=O)c1c2c(sc1NC(=O)CN1CCOCC1)/C(=N/[O-])CCC2 ZINC000013941938 570427479 /nfs/dbraw/zinc/42/74/79/570427479.db2.gz LYMUNULHKRTBQV-XDHOZWIPSA-N -1 3 381.454 1.710 50 30 GDEAHM Cc1noc(C)c1S(=O)(=O)[N-]CC1CCN(c2nccnc2C#N)CC1 ZINC000206604935 231029533 /nfs/dbraw/zinc/02/95/33/231029533.db2.gz JOPZMOKMTADENU-UHFFFAOYSA-N -1 3 376.442 1.148 50 30 GDEAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H]1COCC[C@H]1Oc1ccc(C#N)cc1 ZINC000223651658 206004216 /nfs/dbraw/zinc/00/42/16/206004216.db2.gz LABODSFQOJKSIY-HZPDHXFCSA-N -1 3 377.422 1.678 50 30 GDEAHM COc1cc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2CC(C)(C)CC3=O)ccc1O ZINC000100130192 522967000 /nfs/dbraw/zinc/96/70/00/522967000.db2.gz HIDFUKIENDIXLJ-CQSZACIVSA-N -1 3 383.404 1.978 50 30 GDEAHM Cc1c(C#N)c(=O)[n-]cc1C(=O)N1CCN([C@@H]2CCc3ccccc3C2)CC1 ZINC000072141731 205308867 /nfs/dbraw/zinc/30/88/67/205308867.db2.gz GHLQFMCNBBZIOX-GOSISDBHSA-N -1 3 376.460 1.870 50 30 GDEAHM CCOc1cc(CN=Nc2nncn2N)cc(I)c1[O-] ZINC000004610949 520644716 /nfs/dbraw/zinc/64/47/16/520644716.db2.gz XZNQZUGATVTJGN-LHHJGKSTSA-N -1 3 388.169 1.147 50 30 GDEAHM O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000095471357 527082941 /nfs/dbraw/zinc/08/29/41/527082941.db2.gz YFPBZNPULMJTKP-VIFPVBQESA-N -1 3 382.302 1.942 50 30 GDEAHM O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000095471357 527082948 /nfs/dbraw/zinc/08/29/48/527082948.db2.gz YFPBZNPULMJTKP-VIFPVBQESA-N -1 3 382.302 1.942 50 30 GDEAHM COc1ccccc1-c1nc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)n[n-]1 ZINC000058218623 524278281 /nfs/dbraw/zinc/27/82/81/524278281.db2.gz QXGPIDHMXJNOBK-NSHDSACASA-N -1 3 379.442 1.740 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(OC)c(O)c1 ZINC000004387646 570731965 /nfs/dbraw/zinc/73/19/65/570731965.db2.gz SNXIJJUIKPEWNN-AWEZNQCLSA-N -1 3 385.376 1.338 50 30 GDEAHM [O-]c1cc(O)ccc1C=NN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2 ZINC000252619885 571025562 /nfs/dbraw/zinc/02/55/62/571025562.db2.gz LTPMSCUTBBASRV-UHFFFAOYSA-N -1 3 377.448 1.727 50 30 GDEAHM COc1ccccc1N1C[C@H](n2ccc3[n-]c(=O)c(C#N)cc3c2=O)CC1=O ZINC000067688410 205254829 /nfs/dbraw/zinc/25/48/29/205254829.db2.gz OFBUFAHFAPWXAA-CYBMUJFWSA-N -1 3 376.372 1.548 50 30 GDEAHM Cc1nc(S(=O)(=O)[N-][C@H]2CC[C@H](Oc3nccnc3C#N)CC2)cn1C ZINC000239611720 206125435 /nfs/dbraw/zinc/12/54/35/206125435.db2.gz FCBYBNIZXQBUDM-JOCQHMNTSA-N -1 3 376.442 1.059 50 30 GDEAHM CC(C)Cc1cc(C(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)[n-]c(=O)n1 ZINC000077470063 136172222 /nfs/dbraw/zinc/17/22/22/136172222.db2.gz GERAYYODYVUALJ-UHFFFAOYSA-N -1 3 379.420 1.329 50 30 GDEAHM C=CCn1nc(C(=O)[O-])c2c1CC[C@H](N1CCC(C(=O)N3CCCC3)CC1)C2 ZINC000067723459 519288378 /nfs/dbraw/zinc/28/83/78/519288378.db2.gz BWLVUEISUSEDOG-INIZCTEOSA-N -1 3 386.496 1.959 50 30 GDEAHM CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1cc(OC)c([O-])c(OC)c1)N2 ZINC000103336487 521636307 /nfs/dbraw/zinc/63/63/07/521636307.db2.gz WWGKFSQQKRUPGC-XFFZJAGNSA-N -1 3 387.392 1.329 50 30 GDEAHM O=C(C[C@H]1SC(N=Nc2csc(=O)[n-]2)NC1=O)Nc1ccc(F)cc1 ZINC000012378595 527185158 /nfs/dbraw/zinc/18/51/58/527185158.db2.gz QDUYPCPXDKIUBA-SECBINFHSA-N -1 3 381.414 1.512 50 30 GDEAHM CCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[n-]3)=C2N)cc1 ZINC000018153226 570806385 /nfs/dbraw/zinc/80/63/85/570806385.db2.gz KWBFCIXYDGLRJK-UHFFFAOYSA-N -1 3 390.399 1.816 50 30 GDEAHM CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)N[O-])CC(C)C ZINC000003780014 204020259 /nfs/dbraw/zinc/02/02/59/204020259.db2.gz NITYDPDXAAFEIT-DYVFJYSZSA-N -1 3 388.468 1.499 50 30 in-man GDEAHM CC(C)n1cnc(S(=O)(=O)[N-][C@H]2CC[C@H](Oc3nccnc3C#N)CC2)c1 ZINC000245026699 206133110 /nfs/dbraw/zinc/13/31/10/206133110.db2.gz NHESUCWDADWEKN-HDJSIYSDSA-N -1 3 390.469 1.794 50 30 GDEAHM Cc1nc(C)c(CC(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C#N)cc2)c(=O)[n-]1 ZINC000223404406 570242872 /nfs/dbraw/zinc/24/28/72/570242872.db2.gz NQLCUVUHFRQSEP-QZTJIDSGSA-N -1 3 382.420 1.154 50 30 GDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)NC(=O)NCCC(C)C ZINC000017223504 570702151 /nfs/dbraw/zinc/70/21/51/570702151.db2.gz OVMJQIJLXYPMAH-UHFFFAOYSA-N -1 3 390.440 1.211 50 30 GDEAHM COCCNS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)[n-]2)cc1 ZINC000012914746 570727516 /nfs/dbraw/zinc/72/75/16/570727516.db2.gz XPTDYGNMVFRXOU-UHFFFAOYSA-N -1 3 391.409 1.626 50 30 GDEAHM COCCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccco3)n[n-]2)cc1 ZINC000012914746 570727519 /nfs/dbraw/zinc/72/75/19/570727519.db2.gz XPTDYGNMVFRXOU-UHFFFAOYSA-N -1 3 391.409 1.626 50 30 GDEAHM COCCNS(=O)(=O)c1ccc(C(=O)Nc2n[n-]c(-c3ccco3)n2)cc1 ZINC000012914746 570727522 /nfs/dbraw/zinc/72/75/22/570727522.db2.gz XPTDYGNMVFRXOU-UHFFFAOYSA-N -1 3 391.409 1.626 50 30 GDEAHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NCc2cccnc2OC)ccc1F ZINC000045361967 570990576 /nfs/dbraw/zinc/99/05/76/570990576.db2.gz BWOMGJUMSIGJSA-UHFFFAOYSA-N -1 3 379.413 1.624 50 30 GDEAHM CN1CC=C2C(C(=O)[O-])=C(N)C(C#N)(C#N)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1 ZINC000020076003 523746998 /nfs/dbraw/zinc/74/69/98/523746998.db2.gz SMSJFGLOHGWJKB-GDBMZVCRSA-N -1 3 379.376 1.511 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(O)c(OC)c1 ZINC000057531411 518972113 /nfs/dbraw/zinc/97/21/13/518972113.db2.gz DTRKDLUTQPFGNR-CQSZACIVSA-N -1 3 385.376 1.338 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(OC)cc1OC ZINC000006307991 570367271 /nfs/dbraw/zinc/36/72/71/570367271.db2.gz FWYBZGFXCJXCJA-HNNXBMFYSA-N -1 3 399.403 1.641 50 30 GDEAHM C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2cccc(OC)c2)C(=O)[O-])CC1 ZINC000061721897 570505279 /nfs/dbraw/zinc/50/52/79/570505279.db2.gz KSMZDRCCPFXHQH-MRXNPFEDSA-N -1 3 375.469 1.918 50 30 GDEAHM C=C(C)CN1CCN(C[C@H](CC(=O)Nc2cccc(OC)c2)C(=O)[O-])CC1 ZINC000061721898 570505319 /nfs/dbraw/zinc/50/53/19/570505319.db2.gz KSMZDRCCPFXHQH-INIZCTEOSA-N -1 3 375.469 1.918 50 30 GDEAHM N#Cc1cccnc1N1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(CO)ccc32)CC1 ZINC000036360850 205014869 /nfs/dbraw/zinc/01/48/69/205014869.db2.gz FYDOMJGCNFJHDM-LJQANCHMSA-N -1 3 391.431 1.875 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(O)c(OC)c1 ZINC000057531410 518972593 /nfs/dbraw/zinc/97/25/93/518972593.db2.gz DTRKDLUTQPFGNR-AWEZNQCLSA-N -1 3 385.376 1.338 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1cc(OC)ccc1OC ZINC000006050424 570224972 /nfs/dbraw/zinc/22/49/72/570224972.db2.gz KCRZYCQXBFGIAK-OAHLLOKOSA-N -1 3 399.403 1.641 50 30 GDEAHM C=CCN1C(=O)[N-]C(=O)C(=C(C)NC2CCN(Cc3ccccc3)CC2)C1=O ZINC000001273719 518839974 /nfs/dbraw/zinc/83/99/74/518839974.db2.gz LRKBSBCFXARQKE-OBGWFSINSA-N -1 3 382.464 1.779 50 30 GDEAHM COc1ccc(CCN2CC(=O)C(c3nc4ccccc4c(=O)[n-]3)=C2N)cc1 ZINC000007996545 523949282 /nfs/dbraw/zinc/94/92/82/523949282.db2.gz ZYLAWPJODPZSNU-UHFFFAOYSA-N -1 3 376.416 1.686 50 30 GDEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccc2c(c1)OCO2 ZINC000000801812 570224398 /nfs/dbraw/zinc/22/43/98/570224398.db2.gz NRCPBDBNUZDAEB-AWEZNQCLSA-N -1 3 381.388 1.993 50 30 GDEAHM COc1ccc(F)cc1S(=O)(=O)[N-]CC#CCOc1ccc2c(c1)OCO2 ZINC000090730999 570413460 /nfs/dbraw/zinc/41/34/60/570413460.db2.gz UTMDKKAAPPXINL-UHFFFAOYSA-N -1 3 393.392 1.924 50 30 GDEAHM C=C(C)CN1CCN(C[C@H](CC(=O)Nc2cccnc2OC)C(=O)[O-])CC1 ZINC000072405297 570776897 /nfs/dbraw/zinc/77/68/97/570776897.db2.gz QNZCHOHHVQMBEA-HNNXBMFYSA-N -1 3 376.457 1.313 50 30 GDEAHM CCC[C@H](C#N)NS(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)c(F)c1 ZINC000089949402 530808839 /nfs/dbraw/zinc/80/88/39/530808839.db2.gz PBUZGOLZGWZMNS-LLVKDONJSA-N -1 3 377.463 1.948 50 30 GDEAHM CN1CCN(S(=O)(=O)c2cccc(C([O-])=C(C#N)c3ccccn3)c2)CC1 ZINC000036379507 523916319 /nfs/dbraw/zinc/91/63/19/523916319.db2.gz AOCLPPLZCSKADV-QGZVFWFLSA-N -1 3 384.461 1.508 50 30 GDEAHM CCCCCCC[C@H](O)Cn1c2nc[n-]c(=O)c2nc1N1CCN(C)CC1 ZINC000003040762 570531086 /nfs/dbraw/zinc/53/10/86/570531086.db2.gz QQBQEJDTRYTSQA-HNNXBMFYSA-N -1 3 376.505 1.593 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(O)c(OCC)c1 ZINC000004387644 570732033 /nfs/dbraw/zinc/73/20/33/570732033.db2.gz IWCWIRJMANNBDY-HNNXBMFYSA-N -1 3 399.403 1.728 50 30 GDEAHM O=C1CCCC(=O)C1=N[N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000005526054 204137408 /nfs/dbraw/zinc/13/74/08/204137408.db2.gz IBWPZFUYUXTKLQ-UHFFFAOYSA-N -1 3 399.856 1.451 50 30 GDEAHM COc1ccccc1-c1cc(C(=O)N2CCc3[n-]c(=O)c(C#N)cc3C2)n[nH]1 ZINC000225683373 206067315 /nfs/dbraw/zinc/06/73/15/206067315.db2.gz SYINYXWALUAYHU-UHFFFAOYSA-N -1 3 375.388 1.844 50 30 GDEAHM CN1CC=C2C(C(=O)[O-])=C(N)C(C#N)(C#N)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1 ZINC000036022863 523748830 /nfs/dbraw/zinc/74/88/30/523748830.db2.gz SMSJFGLOHGWJKB-HOCLYGCPSA-N -1 3 379.376 1.511 50 30 GDEAHM C=CCNC(=S)NN=c1nc(N2CCOCC2)nc(Nc2ccccc2)[n-]1 ZINC000004561984 518950924 /nfs/dbraw/zinc/95/09/24/518950924.db2.gz JSUQMAAQEVKMPT-UHFFFAOYSA-N -1 3 386.485 1.429 50 30 GDEAHM CCCCC[C@H](CC(=O)N[O-])C(=O)N[C@H](C(=O)N1CCC[C@@H]1CO)C(C)C ZINC000003871391 570701984 /nfs/dbraw/zinc/70/19/84/570701984.db2.gz XJLATMLVMSFZBN-INMHGKMJSA-N -1 3 385.505 1.203 50 30 in-vivo GDEAHM Cc1nc(C)c(CC(=O)N2CC(=O)N(c3ccc(C#N)cc3)C[C@@H]2C)c(=O)[n-]1 ZINC000091651296 136176827 /nfs/dbraw/zinc/17/68/27/136176827.db2.gz JPSPCXIHLNPELH-LBPRGKRZSA-N -1 3 379.420 1.065 50 30 GDEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(F)cc1 ZINC000005062178 570427491 /nfs/dbraw/zinc/42/74/91/570427491.db2.gz BLHJXZUEGUTMTK-MRXNPFEDSA-N -1 3 390.392 1.962 50 30 GDEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(F)cc1 ZINC000005062178 570427493 /nfs/dbraw/zinc/42/74/93/570427493.db2.gz BLHJXZUEGUTMTK-MRXNPFEDSA-N -1 3 390.392 1.962 50 30 GDEAHM CC(C)(C)c1nnc(N/N=C/c2cc(Br)ccc2[O-])n(N)c1=O ZINC000004279682 530535453 /nfs/dbraw/zinc/53/54/53/530535453.db2.gz XDOWPDHXYFHVDB-REZTVBANSA-N -1 3 381.234 1.564 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004278886 206227399 /nfs/dbraw/zinc/22/73/99/206227399.db2.gz HQNQLUHAOGXVPG-ZDUSSCGKSA-N -1 3 384.348 1.532 50 30 GDEAHM C=CCNC(=O)c1ccccc1NC(=O)c1cnc2c(c1)c(=O)[n-]c(=O)n2CC ZINC000032908397 570909146 /nfs/dbraw/zinc/90/91/46/570909146.db2.gz SJWFQJSEJYEXLV-UHFFFAOYSA-N -1 3 393.403 1.273 50 30 GDEAHM CC(C)(C#N)c1ccc(NC(=O)Cn2cc(Br)c(=O)[n-]c2=O)cc1 ZINC000025839607 518507713 /nfs/dbraw/zinc/50/77/13/518507713.db2.gz ZIDUNYCWNYSCHH-UHFFFAOYSA-N -1 3 391.225 1.739 50 30 GDEAHM CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CC[N-]S(=O)(=O)c1ccccc1F ZINC000007780156 571037901 /nfs/dbraw/zinc/03/79/01/571037901.db2.gz QFLQPXVDRSGPNR-QGZVFWFLSA-N -1 3 399.444 1.092 50 30 GDEAHM Cc1ccc(C#N)c(N2CCC([C@]3(c4ccccn4)NC(=O)[N-]C3=O)CC2)n1 ZINC000067774673 136164882 /nfs/dbraw/zinc/16/48/82/136164882.db2.gz KUQSDRNOZIBMCA-HXUWFJFHSA-N -1 3 376.420 1.608 50 30 GDEAHM Cc1ccc(C#N)c(N2CCC([C@@]3(c4ccccn4)NC(=O)[N-]C3=O)CC2)n1 ZINC000067774671 136164957 /nfs/dbraw/zinc/16/49/57/136164957.db2.gz KUQSDRNOZIBMCA-FQEVSTJZSA-N -1 3 376.420 1.608 50 30 GDEAHM C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](N1CCC(C(=O)N3CCCC3)CC1)C2 ZINC000067723457 519289513 /nfs/dbraw/zinc/28/95/13/519289513.db2.gz BWLVUEISUSEDOG-MRXNPFEDSA-N -1 3 386.496 1.959 50 30 GDEAHM CCOC(=O)c1c2c(sc1NC(=O)CN1CCOCC1)C(=N[O-])CCC2 ZINC000252620163 571025944 /nfs/dbraw/zinc/02/59/44/571025944.db2.gz LYMUNULHKRTBQV-UHFFFAOYSA-N -1 3 381.454 1.710 50 30 GDEAHM C=CCNC(=S)N/N=C/c1cc(I)c([O-])c(OC)c1 ZINC000002123646 206399758 /nfs/dbraw/zinc/39/97/58/206399758.db2.gz LGSIINIXOQLLBB-VIZOYTHASA-N -1 3 391.234 1.989 50 30 GDEAHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C(=O)OC)C(C)(C)C)ccc1F ZINC000095960335 518956356 /nfs/dbraw/zinc/95/63/56/518956356.db2.gz JOXZGGBKDTUOED-AWEZNQCLSA-N -1 3 386.445 1.608 50 30 GDEAHM COc1cc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2CC(C)(C)CC3=O)ccc1O ZINC000100130195 522934563 /nfs/dbraw/zinc/93/45/63/522934563.db2.gz HIDFUKIENDIXLJ-AWEZNQCLSA-N -1 3 383.404 1.978 50 30 GDEAHM C=CCn1cc(CN2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)c(C)n1 ZINC000095530684 570996209 /nfs/dbraw/zinc/99/62/09/570996209.db2.gz DUOAOLUGWFJWRS-QUCCMNQESA-N -1 3 389.544 1.680 50 30 GDEAHM COc1cc(CN=Nc2nnc(C)n2N)cc(I)c1[O-] ZINC000004587640 530536600 /nfs/dbraw/zinc/53/66/00/530536600.db2.gz JBOLPMHCSOHYEN-LHHJGKSTSA-N -1 3 388.169 1.065 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(OC)c(O)c1 ZINC000001889575 206248587 /nfs/dbraw/zinc/24/85/87/206248587.db2.gz SNXIJJUIKPEWNN-CQSZACIVSA-N -1 3 385.376 1.338 50 30 GDEAHM COc1cc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000000951786 206336648 /nfs/dbraw/zinc/33/66/48/206336648.db2.gz UIDHVMIRFIECSI-AWEZNQCLSA-N -1 3 399.403 1.654 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1cccc(OC)c1OC ZINC000057531418 518972797 /nfs/dbraw/zinc/97/27/97/518972797.db2.gz MJQOGDIFBFERHM-CQSZACIVSA-N -1 3 399.403 1.641 50 30 GDEAHM COC(=O)C(C#N)=N[N-]c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000252462927 570961037 /nfs/dbraw/zinc/96/10/37/570961037.db2.gz XMYIMAICIPEOHM-UHFFFAOYSA-N -1 3 384.417 1.902 50 30 GDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(N2CCOCC2)nc1 ZINC000012224883 570967957 /nfs/dbraw/zinc/96/79/57/570967957.db2.gz VDVXBSDCBYIXCS-UHFFFAOYSA-N -1 3 395.463 1.344 50 30 GDEAHM N#Cc1cc2c(nc1N1CCN(Cc3oc(CO)cc(=O)c3[O-])CC1)CCCC2 ZINC000071279137 136165494 /nfs/dbraw/zinc/16/54/94/136165494.db2.gz JQZHKZMAPJOHIX-UHFFFAOYSA-N -1 3 396.447 1.305 50 30 GDEAHM CN(C)c1nc(=NN=Cc2cc(Cl)ccc2[O-])nc(N2CCOCC2)[nH]1 ZINC000004402300 522327451 /nfs/dbraw/zinc/32/74/51/522327451.db2.gz HCWQYCKCOYGCGQ-VCHYOVAHSA-N -1 3 377.836 1.579 50 30 GDEAHM CN(C)c1nc(N=NCc2cc(Cl)ccc2[O-])nc(N2CCOCC2)n1 ZINC000004402300 522327454 /nfs/dbraw/zinc/32/74/54/522327454.db2.gz HCWQYCKCOYGCGQ-VCHYOVAHSA-N -1 3 377.836 1.579 50 30 GDEAHM N#Cc1cccnc1N1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(CO)ccc32)CC1 ZINC000036360849 570643232 /nfs/dbraw/zinc/64/32/32/570643232.db2.gz FYDOMJGCNFJHDM-IBGZPJMESA-N -1 3 391.431 1.875 50 30 GDEAHM CC([O-])=C1C=CC(=NC(=O)[C@@H](NC(=O)N[C@@H]2CCS(=O)(=O)C2)C(C)C)C=C1 ZINC000334158429 570876401 /nfs/dbraw/zinc/87/64/01/570876401.db2.gz NPAUGQJLVSXIOI-CVEARBPZSA-N -1 3 395.481 1.423 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(OC)cc1OC ZINC000006308068 206228346 /nfs/dbraw/zinc/22/83/46/206228346.db2.gz FWYBZGFXCJXCJA-OAHLLOKOSA-N -1 3 399.403 1.641 50 30 GDEAHM C=CCOC(=O)c1sc2[n-]c(CN3CCN(CC)CC3)nc(=O)c2c1C ZINC000036204258 518981499 /nfs/dbraw/zinc/98/14/99/518981499.db2.gz APKPNTYOSUEFLZ-UHFFFAOYSA-N -1 3 376.482 1.773 50 30 GDEAHM COc1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[n-]3)=C2N)c(OC)c1 ZINC000017950663 524400721 /nfs/dbraw/zinc/40/07/21/524400721.db2.gz NMQWLLXJLIIKSF-UHFFFAOYSA-N -1 3 378.388 1.657 50 30 biogenic GDEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccccc1F ZINC000004042603 570924533 /nfs/dbraw/zinc/92/45/33/570924533.db2.gz CPDLPFDDSJPMSF-MRXNPFEDSA-N -1 3 390.392 1.962 50 30 GDEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccccc1F ZINC000004042603 570924535 /nfs/dbraw/zinc/92/45/35/570924535.db2.gz CPDLPFDDSJPMSF-MRXNPFEDSA-N -1 3 390.392 1.962 50 30 GDEAHM CC(C)(C)c1nn2cnnc2n(/N=C/c2cc(Br)ccc2[O-])c1=O ZINC000001100619 206351760 /nfs/dbraw/zinc/35/17/60/206351760.db2.gz FMUIVIGLDFWYJE-CNHKJKLMSA-N -1 3 391.229 1.934 50 30 GDEAHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(C)[C@H](C)CC#N)c(OC)c1 ZINC000095445231 521685674 /nfs/dbraw/zinc/68/56/74/521685674.db2.gz FEWAAQWTCHLAME-LLVKDONJSA-N -1 3 375.472 1.379 50 30 GDEAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1 ZINC000220687335 570324768 /nfs/dbraw/zinc/32/47/68/570324768.db2.gz KVZXTUBYGLVHKW-HZPDHXFCSA-N -1 3 377.422 1.678 50 30 GDEAHM [O-]c1ccc(Br)cc1C=NNC(=S)NCCN1CCOCC1 ZINC000254839016 645106077 /nfs/dbraw/zinc/10/60/77/645106077.db2.gz RQMIJYXROUPRPK-UHFFFAOYSA-N -1 3 387.303 1.285 50 30 GDEAHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C(=O)OC)C(C)(C)C)ccc1F ZINC000095960334 518955979 /nfs/dbraw/zinc/95/59/79/518955979.db2.gz JOXZGGBKDTUOED-CQSZACIVSA-N -1 3 386.445 1.608 50 30 GDEAHM CCCCC[C@H](CC(=O)N[O-])C(=O)N[C@@H](C(=O)N1CCC[C@H]1CO)C(C)C ZINC000007996740 570451842 /nfs/dbraw/zinc/45/18/42/570451842.db2.gz XJLATMLVMSFZBN-HLLBOEOZSA-N -1 3 385.505 1.203 50 30 in-vivo GDEAHM C=C(C)CN1CCN(C[C@H](CC(=O)Nc2ccc3c(c2)OCO3)C(=O)[O-])CC1 ZINC000072405736 570777626 /nfs/dbraw/zinc/77/76/26/570777626.db2.gz DEGGTKVJSXYPJS-HNNXBMFYSA-N -1 3 389.452 1.638 50 30 GDEAHM COc1cc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000801814 206323365 /nfs/dbraw/zinc/32/33/65/206323365.db2.gz BMCIDJQEINRJBO-AWEZNQCLSA-N -1 3 383.404 1.978 50 30 GDEAHM CNS(=O)(=O)c1ccc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1 ZINC000012976274 206958905 /nfs/dbraw/zinc/95/89/05/206958905.db2.gz QSDYRVWYTVAVTL-UHFFFAOYSA-N -1 3 388.449 1.343 50 30 GDEAHM CCOC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2cc(Cl)ccc2OC)n1 ZINC000019939718 520903763 /nfs/dbraw/zinc/90/37/63/520903763.db2.gz PCFOAZURYRWOMV-UHFFFAOYSA-N -1 3 379.804 1.596 50 30 GDEAHM CN1CC=C2C(C(=O)[O-])=C(N)C(C#N)(C#N)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1 ZINC000020477635 523746897 /nfs/dbraw/zinc/74/68/97/523746897.db2.gz SMSJFGLOHGWJKB-ZBFHGGJFSA-N -1 3 379.376 1.511 50 30 GDEAHM CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CC[N-]S(=O)(=O)c1cccs1 ZINC000005971408 519807710 /nfs/dbraw/zinc/80/77/10/519807710.db2.gz HYMAAAKPSQQIRY-OAHLLOKOSA-N -1 3 387.483 1.014 50 30 GDEAHM C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2ccc3c(c2)OCO3)C(=O)[O-])CC1 ZINC000072405735 570777760 /nfs/dbraw/zinc/77/77/60/570777760.db2.gz DEGGTKVJSXYPJS-OAHLLOKOSA-N -1 3 389.452 1.638 50 30 GDEAHM C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2ccc(OC)cc2)C(=O)[O-])CC1 ZINC000071279509 518603562 /nfs/dbraw/zinc/60/35/62/518603562.db2.gz AMACUADWRYTZAX-MRXNPFEDSA-N -1 3 375.469 1.918 50 30 GDEAHM Cc1[nH]c(=S)[n-]c(=O)c1CCC(=O)NCCCCCc1[nH]nc(N)c1C#N ZINC000012547793 209972970 /nfs/dbraw/zinc/97/29/70/209972970.db2.gz HDWCHGGGSPBZIX-UHFFFAOYSA-N -1 3 389.485 1.380 50 30 GDEAHM O=C(C[C@@H]1SC(N=Nc2csc(=O)[n-]2)NC1=O)Nc1ccc(F)cc1 ZINC000012378594 527142198 /nfs/dbraw/zinc/14/21/98/527142198.db2.gz QDUYPCPXDKIUBA-VIFPVBQESA-N -1 3 381.414 1.512 50 30 GDEAHM Cc1ccc(NC(=O)C[C@@H]2SC(N=Nc3csc(=O)[n-]3)NC2=O)cc1 ZINC000013688234 530559037 /nfs/dbraw/zinc/55/90/37/530559037.db2.gz VRRODVFSPSKFPM-JTQLQIEISA-N -1 3 377.451 1.681 50 30 GDEAHM CCC[C@@H](C#N)NS(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)c(F)c1 ZINC000089949401 211187709 /nfs/dbraw/zinc/18/77/09/211187709.db2.gz PBUZGOLZGWZMNS-NSHDSACASA-N -1 3 377.463 1.948 50 30 GDEAHM CN1CCN(S(=O)(=O)c2cccc(C([O-])=C(C#N)c3ccccn3)c2)CC1 ZINC000036379505 523916640 /nfs/dbraw/zinc/91/66/40/523916640.db2.gz AOCLPPLZCSKADV-KRWDZBQOSA-N -1 3 384.461 1.508 50 30 GDEAHM O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(N2CCOCC2)cc1 ZINC000017858634 527435202 /nfs/dbraw/zinc/43/52/02/527435202.db2.gz MOANTDVZRCPGHM-INIZCTEOSA-N -1 3 394.431 1.464 50 30 GDEAHM CCCCC[C@H](CC(=O)N[O-])C(=O)N[C@@H](C(=O)N1CCC[C@@H]1CO)C(C)C ZINC000003871393 570702160 /nfs/dbraw/zinc/70/21/60/570702160.db2.gz XJLATMLVMSFZBN-BFYDXBDKSA-N -1 3 385.505 1.203 50 30 in-vivo GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(N(C)C)cc1 ZINC000006026065 209142440 /nfs/dbraw/zinc/14/24/40/209142440.db2.gz ACKUFEFSKNEQAF-HNNXBMFYSA-N -1 3 382.420 1.690 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000004278881 209137975 /nfs/dbraw/zinc/13/79/75/209137975.db2.gz YXPRUMQRQLZMOD-OAHLLOKOSA-N -1 3 399.403 1.641 50 30 GDEAHM COc1ccc(C)cc1NC(=O)CNC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000023002909 210429715 /nfs/dbraw/zinc/42/97/15/210429715.db2.gz HVZZJSNFKGCRCP-UHFFFAOYSA-N -1 3 396.447 1.868 50 30 GDEAHM C=C(C)CN1CCN(C[C@H](CC(=O)Nc2ccc(OC)cc2)C(=O)[O-])CC1 ZINC000071279510 518604335 /nfs/dbraw/zinc/60/43/35/518604335.db2.gz AMACUADWRYTZAX-INIZCTEOSA-N -1 3 375.469 1.918 50 30 GDEAHM COC(=O)[C@]1(O)C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1ccc(OC)cc1 ZINC000102649667 524017640 /nfs/dbraw/zinc/01/76/40/524017640.db2.gz TXORKZCAWZPGLH-CNNWTFKKSA-N -1 3 383.356 1.442 50 30 GDEAHM C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCCN(C)C)c1=O ZINC000100643332 519260999 /nfs/dbraw/zinc/26/09/99/519260999.db2.gz MLPOPNJXTRZFDU-UHFFFAOYSA-N -1 3 375.425 1.202 50 30 GDEAHM CCOC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2ccc(OC)cc2OC)n1 ZINC000020503050 520904624 /nfs/dbraw/zinc/90/46/24/520904624.db2.gz LSQMPXZDQXIBCJ-UHFFFAOYSA-N -1 3 375.385 1.363 50 30 GDEAHM CCCCn1c([N-][NH+]=Cc2ccc(N(C)C)cc2)nc2c1c([O-])nc(=O)n2C ZINC000004816251 570408276 /nfs/dbraw/zinc/40/82/76/570408276.db2.gz RTDWCNKOUYFZDO-UDWIEESQSA-N -1 3 383.456 1.735 50 30 biogenic GDEAHM Cc1ccc(NC(=O)C[C@H]2SC(N=Nc3csc(=O)[n-]3)NC2=O)cc1 ZINC000013688238 530559155 /nfs/dbraw/zinc/55/91/55/530559155.db2.gz VRRODVFSPSKFPM-SNVBAGLBSA-N -1 3 377.451 1.681 50 30 GDEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccc2c(c1)OCO2 ZINC000000801810 209266426 /nfs/dbraw/zinc/26/64/26/209266426.db2.gz NRCPBDBNUZDAEB-CQSZACIVSA-N -1 3 381.388 1.993 50 30 GDEAHM CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)N[O-])cc1 ZINC000003817227 211486313 /nfs/dbraw/zinc/48/63/13/211486313.db2.gz CVZIHNYAZLXRRS-HNNXBMFYSA-N -1 3 398.506 1.479 50 30 in-vivo GDEAHM Cc1ccc(NC(=N)Nc2nc(CSc3nnc(N)s3)cc(=O)[n-]2)cc1 ZINC000002203459 524913077 /nfs/dbraw/zinc/91/30/77/524913077.db2.gz IVSWMQPHVSEJJD-UHFFFAOYSA-N -1 3 388.482 1.863 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(OC)c(OC)c1 ZINC000004278880 209137454 /nfs/dbraw/zinc/13/74/54/209137454.db2.gz YXPRUMQRQLZMOD-HNNXBMFYSA-N -1 3 399.403 1.641 50 30 GDEAHM COc1ccc(F)cc1S(=O)(=O)[N-]CC#CCOc1ccccc1C(N)=O ZINC000090743972 570414568 /nfs/dbraw/zinc/41/45/68/570414568.db2.gz RNNSXDBMXNHYKF-UHFFFAOYSA-N -1 3 392.408 1.294 50 30 GDEAHM COc1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[n-]3)=C2N)cc1OC ZINC000011904236 570445573 /nfs/dbraw/zinc/44/55/73/570445573.db2.gz UMUMMNNQORBQST-UHFFFAOYSA-N -1 3 378.388 1.657 50 30 GDEAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H]1CC[C@H](Oc2nccnc2C#N)CC1 ZINC000245015224 211979041 /nfs/dbraw/zinc/97/90/41/211979041.db2.gz LSAAKYHDCRXLRZ-JOCQHMNTSA-N -1 3 377.426 1.622 50 30 GDEAHM [O-]c1ccccc1C=NN=c1cc(N2CCOCC2)[nH]c(N2CCOCC2)n1 ZINC000004119292 526369917 /nfs/dbraw/zinc/36/99/17/526369917.db2.gz KFKCJOLKJLPLJX-XSFVSMFZSA-N -1 3 384.440 1.301 50 30 GDEAHM C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(COC)o2)cc1 ZINC000002720195 570508198 /nfs/dbraw/zinc/50/81/98/570508198.db2.gz WHFFHMRXMDAIBS-UHFFFAOYSA-N -1 3 392.437 1.831 50 30 GDEAHM NC(N)=NS(=O)(=O)c1ccc(N=Cc2cc(Br)ccc2[O-])cc1 ZINC000001958968 209343447 /nfs/dbraw/zinc/34/34/47/209343447.db2.gz XABSJBKXTQVPEC-QGMBQPNBSA-N -1 3 397.254 1.867 50 30 GDEAHM C=CCNC(=O)c1ccccc1NC(=O)CCn1[n-]c(=O)c2ccccc2c1=O ZINC000012903691 209165142 /nfs/dbraw/zinc/16/51/42/209165142.db2.gz JXXOKDNUIHAEKF-UHFFFAOYSA-N -1 3 392.415 1.634 50 30 GDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCN(C(=O)c2ccco2)CC1 ZINC000011555818 570219437 /nfs/dbraw/zinc/21/94/37/570219437.db2.gz JJKLFOYYISNTDR-UHFFFAOYSA-N -1 3 396.447 1.810 50 30 GDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(N2CCOCC2)cn1 ZINC000012526733 570831683 /nfs/dbraw/zinc/83/16/83/570831683.db2.gz TWHUICUVIJEIFB-UHFFFAOYSA-N -1 3 381.436 1.666 50 30 GDEAHM C=CCN1C(=O)c2ccc(C(=O)[N-]n3c(C)nc4ccccc4c3=O)cc2C1=O ZINC000012781568 571035136 /nfs/dbraw/zinc/03/51/36/571035136.db2.gz RUIZHXSDKZECEC-UHFFFAOYSA-N -1 3 388.383 1.871 50 30 GDEAHM CCOC(=O)c1c2c(sc1NC(=O)CN1CCOCC1)/C(=N\[O-])CCC2 ZINC000100208912 521415385 /nfs/dbraw/zinc/41/53/85/521415385.db2.gz LYMUNULHKRTBQV-UNOMPAQXSA-N -1 3 381.454 1.710 50 30 GDEAHM COc1ccc(OC)c(N2CC(=O)C(c3nc4ccccc4c(=O)[n-]3)=C2N)c1 ZINC000018045031 524844028 /nfs/dbraw/zinc/84/40/28/524844028.db2.gz XFFCYEZQACZDBT-UHFFFAOYSA-N -1 3 378.388 1.657 50 30 biogenic GDEAHM Cc1ccccc1NC(=O)C[C@H]1SC(N=Nc2csc(=O)[n-]2)NC1=O ZINC000009318604 525242896 /nfs/dbraw/zinc/24/28/96/525242896.db2.gz WWLJPGQEXIHACP-SNVBAGLBSA-N -1 3 377.451 1.681 50 30 GDEAHM COc1cc([C@@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)ccc1O ZINC000018201121 210217004 /nfs/dbraw/zinc/21/70/04/210217004.db2.gz XVNGFYPHKLSDTL-CQSZACIVSA-N -1 3 389.367 1.942 50 30 GDEAHM CNC(=O)[C@H]1CC(=O)[N-]/C(=N\N=C(/C)CCc2ccc3c(c2)OCO3)S1 ZINC000004872022 529921085 /nfs/dbraw/zinc/92/10/85/529921085.db2.gz DODYAOYRAVUVBE-DGURAOSJSA-N -1 3 376.438 1.448 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1cc(OC)ccc1OC ZINC000006050395 209141768 /nfs/dbraw/zinc/14/17/68/209141768.db2.gz KCRZYCQXBFGIAK-HNNXBMFYSA-N -1 3 399.403 1.641 50 30 GDEAHM N#Cc1cc2c(ccn(CCc3csc(-c4cnccn4)n3)c2=O)[n-]c1=O ZINC000067855913 211025609 /nfs/dbraw/zinc/02/56/09/211025609.db2.gz BEDDPWVQXHDTJV-UHFFFAOYSA-N -1 3 376.401 1.718 50 30 GDEAHM C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3cc4c(cc3Cl)OCO4)C[C@H]2C1=O ZINC000077455125 518872653 /nfs/dbraw/zinc/87/26/53/518872653.db2.gz JTWYOZGIODTEJU-SGTLLEGYSA-N -1 3 378.812 1.600 50 30 GDEAHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(C)[C@@H](C)CC#N)c(OC)c1 ZINC000095445230 521685810 /nfs/dbraw/zinc/68/58/10/521685810.db2.gz FEWAAQWTCHLAME-NSHDSACASA-N -1 3 375.472 1.379 50 30 GDEAHM CCn1c(=O)[nH]c2cc(C(=O)Nc3nnc(-c4ccccn4)[n-]3)ccc2c1=O ZINC000053528263 570325291 /nfs/dbraw/zinc/32/52/91/570325291.db2.gz FMXIMPQDAANEAI-UHFFFAOYSA-N -1 3 377.364 1.526 50 30 GDEAHM CCn1c(=O)[nH]c2cc(C(=O)Nc3nc(-c4ccccn4)n[n-]3)ccc2c1=O ZINC000053528263 570325294 /nfs/dbraw/zinc/32/52/94/570325294.db2.gz FMXIMPQDAANEAI-UHFFFAOYSA-N -1 3 377.364 1.526 50 30 GDEAHM CCn1c(=O)[nH]c2cc(C(=O)Nc3n[n-]c(-c4ccccn4)n3)ccc2c1=O ZINC000053528263 570325295 /nfs/dbraw/zinc/32/52/95/570325295.db2.gz FMXIMPQDAANEAI-UHFFFAOYSA-N -1 3 377.364 1.526 50 30 GDEAHM COc1cccc([C@@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)c1O ZINC000018201263 570809461 /nfs/dbraw/zinc/80/94/61/570809461.db2.gz NGFCKAMAQUPWHJ-CYBMUJFWSA-N -1 3 389.367 1.942 50 30 GDEAHM C=CCN(CC=C)C(=O)COC(=O)c1sccc1S(=O)(=O)[N-]C1CC1 ZINC000010563165 212097063 /nfs/dbraw/zinc/09/70/63/212097063.db2.gz WOMBZTHWIWLPQE-UHFFFAOYSA-N -1 3 384.479 1.546 50 30 GDEAHM COc1ccc([C@@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc1O ZINC000018201118 221389925 /nfs/dbraw/zinc/38/99/25/221389925.db2.gz PXVKWIRHIUMVRF-CQSZACIVSA-N -1 3 389.367 1.942 50 30 GDEAHM COc1cc([C@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)ccc1O ZINC000018201119 221390497 /nfs/dbraw/zinc/39/04/97/221390497.db2.gz XVNGFYPHKLSDTL-AWEZNQCLSA-N -1 3 389.367 1.942 50 30 GDEAHM CN1CC=C2C(C(=O)[O-])=C(N)C(C#N)(C#N)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1 ZINC000106883687 570967942 /nfs/dbraw/zinc/96/79/42/570967942.db2.gz SMSJFGLOHGWJKB-GOEBONIOSA-N -1 3 379.376 1.511 50 30 GDEAHM CC(C)[C@@](C)(C#N)NC(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c1ccccc1 ZINC000005906021 519807731 /nfs/dbraw/zinc/80/77/31/519807731.db2.gz QKMAXZCLQFEBHE-QZEKMECESA-N -1 3 393.465 1.174 50 30 GDEAHM COC(=O)[C@@]1(O)C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1ccc(OC)cc1 ZINC000102649665 523843027 /nfs/dbraw/zinc/84/30/27/523843027.db2.gz TXORKZCAWZPGLH-IBIZNAIESA-N -1 3 383.356 1.442 50 30 GDEAHM C[C@H](OC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)C(=O)NC1(C#N)CCCCC1 ZINC000004278307 525884962 /nfs/dbraw/zinc/88/49/62/525884962.db2.gz XSNYPTZYPZHCTP-ZDUSSCGKSA-N -1 3 398.419 1.376 50 30 GDEAHM COC(=O)[C@]1(O)C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1ccc(OC)cc1 ZINC000013057939 570744144 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N#CCCN1CCN(C[C@H](CC(=O)Nc2ccc3cc[nH]c3c2)C(=O)[O-])CC1 ZINC000072406308 570780507 /nfs/dbraw/zinc/78/05/07/570780507.db2.gz OSVSWSTUDCELDU-INIZCTEOSA-N -1 3 383.452 1.729 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004278887 212078078 /nfs/dbraw/zinc/07/80/78/212078078.db2.gz HQNQLUHAOGXVPG-CYBMUJFWSA-N -1 3 384.348 1.532 50 30 GDEAHM Cc1ccccc1NC(=O)C[C@@H]1SC(N=Nc2csc(=O)[n-]2)NC1=O ZINC000009318605 525243620 /nfs/dbraw/zinc/24/36/20/525243620.db2.gz WWLJPGQEXIHACP-JTQLQIEISA-N -1 3 377.451 1.681 50 30 GDEAHM O=S1(=O)N=C(N(CCO)/N=C/c2cc(Cl)ccc2[O-])c2ccccc21 ZINC000001099720 212216970 /nfs/dbraw/zinc/21/69/70/212216970.db2.gz TVVDOMYPJAYNSA-VCHYOVAHSA-N -1 3 379.825 1.823 50 30 GDEAHM COc1cc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000801813 212182949 /nfs/dbraw/zinc/18/29/49/212182949.db2.gz BMCIDJQEINRJBO-CQSZACIVSA-N -1 3 383.404 1.978 50 30 GDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000014853074 221317484 /nfs/dbraw/zinc/31/74/84/221317484.db2.gz PQSAXMWUQBOSFE-UHFFFAOYSA-N -1 3 388.468 1.875 50 30 GDEAHM Cc1nnc(N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c(C#N)c1C ZINC000029525708 530594941 /nfs/dbraw/zinc/59/49/41/530594941.db2.gz YSHJAVAXJVGUBG-UHFFFAOYSA-N -1 3 377.495 1.974 50 30 GDEAHM COc1cccc([C@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)c1O ZINC000018201262 221390252 /nfs/dbraw/zinc/39/02/52/221390252.db2.gz NGFCKAMAQUPWHJ-ZDUSSCGKSA-N -1 3 389.367 1.942 50 30 GDEAHM CC(=O)Nc1cccc(N2CC(=O)C(c3nc4ccccc4c(=O)[n-]3)=C2N)c1 ZINC000011904241 570445613 /nfs/dbraw/zinc/44/56/13/570445613.db2.gz JXZGCSIDGUSBFQ-UHFFFAOYSA-N -1 3 375.388 1.598 50 30 GDEAHM Cc1[nH]c(=O)[n-]c(=O)c1C=NNC(=S)NCc1ccc(OC(C)C)cc1 ZINC000000813296 525401585 /nfs/dbraw/zinc/40/15/85/525401585.db2.gz FEOYVUOEBZIABU-DJKKODMXSA-N -1 3 375.454 1.157 50 30 GDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O ZINC000012810611 221234592 /nfs/dbraw/zinc/23/45/92/221234592.db2.gz GIJTVVJXQKJTDC-UHFFFAOYSA-N -1 3 399.451 1.328 50 30 GDEAHM N#Cc1ccccc1CN1CCC([C@@]2(c3ccccn3)NC(=O)[N-]C2=O)CC1 ZINC000067895060 222165485 /nfs/dbraw/zinc/16/54/85/222165485.db2.gz YGEWSJRFIPNSBP-NRFANRHFSA-N -1 3 375.432 1.900 50 30 GDEAHM Cc1c(C#N)c(=O)[n-]cc1C(=O)N1CCN([C@H]2CCc3ccccc3C2)CC1 ZINC000072141733 222210366 /nfs/dbraw/zinc/21/03/66/222210366.db2.gz GHLQFMCNBBZIOX-SFHVURJKSA-N -1 3 376.460 1.870 50 30 GDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1cccc(OC)c1OC ZINC000057531416 518972803 /nfs/dbraw/zinc/97/28/03/518972803.db2.gz MJQOGDIFBFERHM-AWEZNQCLSA-N -1 3 399.403 1.641 50 30 GDEAHM C[C@@H](OC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)C(=O)NC1(C#N)CCCCC1 ZINC000004278308 525889769 /nfs/dbraw/zinc/88/97/69/525889769.db2.gz XSNYPTZYPZHCTP-CYBMUJFWSA-N -1 3 398.419 1.376 50 30 GDEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(F)cc1 ZINC000005062179 570427518 /nfs/dbraw/zinc/42/75/18/570427518.db2.gz BLHJXZUEGUTMTK-INIZCTEOSA-N -1 3 390.392 1.962 50 30 GDEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(F)cc1 ZINC000005062179 570427521 /nfs/dbraw/zinc/42/75/21/570427521.db2.gz BLHJXZUEGUTMTK-INIZCTEOSA-N -1 3 390.392 1.962 50 30 GDEAHM C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2cccnc2OC)C(=O)[O-])CC1 ZINC000072405296 570776847 /nfs/dbraw/zinc/77/68/47/570776847.db2.gz QNZCHOHHVQMBEA-OAHLLOKOSA-N -1 3 376.457 1.313 50 30 GDEAHM O=S(=O)([N-]CC#CCN1CCOCC1)c1ccc(Br)s1 ZINC000077100534 222274679 /nfs/dbraw/zinc/27/46/79/222274679.db2.gz MPLQMTDDFDZSNB-UHFFFAOYSA-N -1 3 379.301 1.125 50 30 GDEAHM CC(C)[C@](C)(C#N)NC(=O)COC(=O)CC[N-]S(=O)(=O)c1cccs1 ZINC000005971411 519828917 /nfs/dbraw/zinc/82/89/17/519828917.db2.gz HYMAAAKPSQQIRY-HNNXBMFYSA-N -1 3 387.483 1.014 50 30 GDEAHM O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(N2CCOCC2)cc1 ZINC000018044029 527434720 /nfs/dbraw/zinc/43/47/20/527434720.db2.gz MOANTDVZRCPGHM-MRXNPFEDSA-N -1 3 394.431 1.464 50 30 GDEAHM CCCCC[C@H](CC(=O)N[O-])C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C ZINC000003979014 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