smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H](CNc2oc(-c3ccco3)nc2C#N)N(C)C)cc1OC ZINC000027990757 900355252 /nfs/dbraw/zinc/35/52/52/900355252.db2.gz WHPAUUZVSNESHW-HNNXBMFYSA-N 0 3 382.420 3.538 50 30 GHEAHN C=CCN(CC=C)[C@@H]1CCc2c(c(C(=O)N(C)C)nn2CC2CCCCC2)C1 ZINC000014540668 919333073 /nfs/dbraw/zinc/33/30/73/919333073.db2.gz MZGWKDQGMDLVNJ-LJQANCHMSA-N 0 3 384.568 3.697 50 30 GHEAHN OCC#Cc1csc(CN2CC[C@]3(C2)CCCN(Cc2ccc(F)cc2)C3)c1 ZINC000012706086 527520455 /nfs/dbraw/zinc/52/04/55/527520455.db2.gz JRACYCPBEDKEQM-HSZRJFAPSA-N 0 3 398.547 3.719 50 30 GHEAHN OCCC#Cc1ccc(CN[C@H]2CCCN(c3nc4ccccc4s3)C2)cc1 ZINC000012299385 570236398 /nfs/dbraw/zinc/23/63/98/570236398.db2.gz CFVIQXSBNAXQNY-FQEVSTJZSA-N 0 3 391.540 3.789 50 30 GHEAHN C=CCOC[C@H](O)CN(CCC)Cc1c(-c2ccccc2)noc1N1CCCC1 ZINC000036156293 570553574 /nfs/dbraw/zinc/55/35/74/570553574.db2.gz WELJXGHXHRBZRE-HXUWFJFHSA-N 0 3 399.535 3.717 50 30 GHEAHN C=CCCO[C@@H](C)C(=O)Nc1ccc(N2CCN(C(C)C)CC2)cc1OCC ZINC000170606062 570863693 /nfs/dbraw/zinc/86/36/93/570863693.db2.gz PSNWBZFCTAYDLJ-SFHVURJKSA-N 0 3 389.540 3.535 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000019208994 570960130 /nfs/dbraw/zinc/96/01/30/570960130.db2.gz WTYVRTKCUQQCAS-OAQYLSRUSA-N 0 3 392.499 3.833 50 30 GHEAHN COc1ccc([C@@H](CNc2oc(-c3ccco3)nc2C#N)N(C)C)cc1OC ZINC000027990750 900355494 /nfs/dbraw/zinc/35/54/94/900355494.db2.gz WHPAUUZVSNESHW-OAHLLOKOSA-N 0 3 382.420 3.538 50 30 GHEAHN CC(C)(C)C(=O)N1CCC2(CC1)Nc1cccnc1N=C2NCc1ccccc1 ZINC000096309701 518563351 /nfs/dbraw/zinc/56/33/51/518563351.db2.gz MHKBEROPABUFLG-UHFFFAOYSA-N 0 3 391.519 3.925 50 30 biogenic GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccs1 ZINC000020135401 520659745 /nfs/dbraw/zinc/65/97/45/520659745.db2.gz XIELXDZRBKXPID-INIZCTEOSA-N 0 3 390.530 3.730 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000019771545 520661011 /nfs/dbraw/zinc/66/10/11/520661011.db2.gz OYLBPNFVCUONNZ-HXUWFJFHSA-N 0 3 396.462 3.746 50 30 GHEAHN COc1cccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)c1 ZINC000012314852 525839959 /nfs/dbraw/zinc/83/99/59/525839959.db2.gz ZMQODXLKBQWDQY-JOCHJYFZSA-N 0 3 377.484 3.524 50 30 GHEAHN Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c1 ZINC000019131966 570847622 /nfs/dbraw/zinc/84/76/22/570847622.db2.gz BTBPXFDJWZFFJU-SFHVURJKSA-N 0 3 384.501 3.505 50 30 GHEAHN N#Cc1ccccc1CN1CC[C@@]2(C1)CCCN(Cc1ccc(F)c(F)c1)C2=O ZINC000426503711 231231526 /nfs/dbraw/zinc/23/15/26/231231526.db2.gz VMRMKNQKYSLCEM-HSZRJFAPSA-N 0 3 395.453 3.851 50 30 GHEAHN CN(Cc1ccc(C#N)cc1)C(=O)NC[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000058265034 205171356 /nfs/dbraw/zinc/17/13/56/205171356.db2.gz PHEAYOPCYVVNHQ-QFIPXVFZSA-N 0 3 376.504 3.612 50 30 GHEAHN CN(Cc1ccc(C#N)cc1)C(=O)NC[C@H]1CCCN(Cc2ccccc2)C1 ZINC000058265035 205171962 /nfs/dbraw/zinc/17/19/62/205171962.db2.gz PHEAYOPCYVVNHQ-JOCHJYFZSA-N 0 3 376.504 3.612 50 30 GHEAHN N#Cc1cccc(CN2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)c1 ZINC000071764549 205294894 /nfs/dbraw/zinc/29/48/94/205294894.db2.gz SNLHOFAWDNXKTI-WWPVKYPJSA-N 0 3 379.454 3.899 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)o1 ZINC000102879822 520648331 /nfs/dbraw/zinc/64/83/31/520648331.db2.gz BQVIFCNAERBSJZ-YDJIHCHBSA-N 0 3 396.487 3.660 50 30 GHEAHN N#Cc1ccc(NC(=O)CCN2CCC(OC3CCCC3)CC2)cc1Cl ZINC000121125172 570449540 /nfs/dbraw/zinc/44/95/40/570449540.db2.gz NFTCWHHCKOQYHE-UHFFFAOYSA-N 0 3 375.900 3.964 50 30 GHEAHN C[C@H](C#N)Oc1ccc(CNCc2ccccc2CN2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000237622808 570944817 /nfs/dbraw/zinc/94/48/17/570944817.db2.gz CTPDYSKTKRYXHO-AQNXPRMDSA-N 0 3 393.531 3.876 50 30 GHEAHN O=C1N=C(NN=Cc2cccnc2)SC1Cc1ccc(SC(F)F)cc1 ZINC000008671328 922113216 /nfs/dbraw/zinc/11/32/16/922113216.db2.gz MDZXZLAUBVXCAV-CQSZACIVSA-N 0 3 392.456 3.561 50 30 GHEAHN CC(C)[C@H](NCC(=O)Nc1c(C#N)cnn1-c1ccccc1)c1cccs1 ZINC000058209625 205169166 /nfs/dbraw/zinc/16/91/66/205169166.db2.gz ROAAOMOWKWTOBI-IBGZPJMESA-N 0 3 379.489 3.731 50 30 GHEAHN N#Cc1ccc(OC[C@H](O)CN(Cc2ccccc2C(F)(F)F)C2CC2)cc1 ZINC000059387291 205178051 /nfs/dbraw/zinc/17/80/51/205178051.db2.gz XLHDIKRHRVGWLI-GOSISDBHSA-N 0 3 390.405 3.981 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000019771544 520658881 /nfs/dbraw/zinc/65/88/81/520658881.db2.gz OYLBPNFVCUONNZ-FQEVSTJZSA-N 0 3 396.462 3.746 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C)cc1 ZINC000020171830 860506904 /nfs/dbraw/zinc/50/69/04/860506904.db2.gz MXOQBZXMDSUJSG-IBGZPJMESA-N 0 3 398.528 3.977 50 30 GHEAHN N#CC(C(=O)Nc1ccc2c(c1)OCCO2)C(=O)[C@@H]1CC[C@@H](c2ccccc2)C1 ZINC000585123612 897653414 /nfs/dbraw/zinc/65/34/14/897653414.db2.gz KYLMIIJTJLVDNS-LMMKCTJWSA-N 0 3 390.439 3.689 50 30 GHEAHN N#Cc1ccsc1NC(=O)CCN1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000021473101 900184679 /nfs/dbraw/zinc/18/46/79/900184679.db2.gz GURIPEFAJWPXCM-MRXNPFEDSA-N 0 3 383.473 3.557 50 30 GHEAHN Cc1c(C#N)c2nc3ccccc3n2c(N2CCNCC2)c1Cc1ccccc1 ZINC000005297416 204124891 /nfs/dbraw/zinc/12/48/91/204124891.db2.gz KFUXDPTVDFRJJC-UHFFFAOYSA-N 0 3 381.483 3.668 50 30 GHEAHN CC1(C)Cc2c(C#N)c(OCCN3CCCCC3)nc(-c3ccco3)c2CO1 ZINC000012324207 204397294 /nfs/dbraw/zinc/39/72/94/204397294.db2.gz ZXZOTBVVQQSMRF-UHFFFAOYSA-N 0 3 381.476 3.929 50 30 GHEAHN N#Cc1ccc(OC[C@@H](O)CN(Cc2ccccc2C(F)(F)F)C2CC2)cc1 ZINC000059387290 205177886 /nfs/dbraw/zinc/17/78/86/205177886.db2.gz XLHDIKRHRVGWLI-SFHVURJKSA-N 0 3 390.405 3.981 50 30 GHEAHN C=C(C)CN(CC)Cc1ccc(C(=O)NCc2cc3ccccc3s2)c(=O)[nH]1 ZINC000014989369 518599599 /nfs/dbraw/zinc/59/95/99/518599599.db2.gz RTZMDNWBGRTYBJ-UHFFFAOYSA-N 0 3 395.528 3.918 50 30 GHEAHN C=CCc1cc(CN2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)ccc1OC ZINC000095365902 519130179 /nfs/dbraw/zinc/13/01/79/519130179.db2.gz PPDCIUWUWWJHCZ-JTHBVZDNSA-N 0 3 377.532 3.915 50 30 GHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 ZINC000020064961 520657840 /nfs/dbraw/zinc/65/78/40/520657840.db2.gz DEDLCLVZGIPHLH-FQEVSTJZSA-N 0 3 396.462 3.746 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 ZINC000020064961 520657850 /nfs/dbraw/zinc/65/78/50/520657850.db2.gz DEDLCLVZGIPHLH-FQEVSTJZSA-N 0 3 396.462 3.746 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1 ZINC000017137920 526020886 /nfs/dbraw/zinc/02/08/86/526020886.db2.gz UIRQPSMUFDNZMX-FQEVSTJZSA-N 0 3 396.462 3.664 50 30 GHEAHN C=CCOC[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cc(C)ccc1C ZINC000036103942 570540847 /nfs/dbraw/zinc/54/08/47/570540847.db2.gz ACQBMMGIAUZXOE-NRFANRHFSA-N 0 3 383.488 3.598 50 30 GHEAHN N#Cc1ccc(NC(=O)c2cc3cc4c5c(c3oc2=N)CCCN5CCC4)cc1 ZINC000004058619 862743657 /nfs/dbraw/zinc/74/36/57/862743657.db2.gz FWLPFKHMTBITFH-UHFFFAOYSA-N 0 3 384.439 3.735 50 30 GHEAHN N#Cc1ccc(CN2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)cc1 ZINC000095358307 901616137 /nfs/dbraw/zinc/61/61/37/901616137.db2.gz VTKWMJPMLVYYRW-WWPVKYPJSA-N 0 3 379.454 3.899 50 30 GHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000019884677 524054840 /nfs/dbraw/zinc/05/48/40/524054840.db2.gz IUDUQXDLFSDQSW-LJQANCHMSA-N 0 3 398.890 3.870 50 30 GHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000019883474 524054849 /nfs/dbraw/zinc/05/48/49/524054849.db2.gz PYVPESKBCMFLBU-IBGZPJMESA-N 0 3 398.890 3.870 50 30 GHEAHN CC(C)c1ccc(CC2SC(NN=Cc3ccc([N+](=O)[O-])cc3)=NC2=O)cc1 ZINC000006257024 570350687 /nfs/dbraw/zinc/35/06/87/570350687.db2.gz DTIKKWQSTMNAHI-IUOVYFEOSA-N 0 3 396.472 3.882 50 30 GHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 ZINC000005799450 570692992 /nfs/dbraw/zinc/69/29/92/570692992.db2.gz SVNODLVFCCAJGE-YDJIHCHBSA-N 0 3 396.462 3.589 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 ZINC000005799450 570692995 /nfs/dbraw/zinc/69/29/95/570692995.db2.gz SVNODLVFCCAJGE-YDJIHCHBSA-N 0 3 396.462 3.589 50 30 GHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1 ZINC000005799461 570693010 /nfs/dbraw/zinc/69/30/10/570693010.db2.gz GKONASZNRLTHDH-JBCNATCCSA-N 0 3 392.499 3.759 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1 ZINC000005799461 570693018 /nfs/dbraw/zinc/69/30/18/570693018.db2.gz GKONASZNRLTHDH-JBCNATCCSA-N 0 3 392.499 3.759 50 30 GHEAHN C=CCc1ccccc1OC[C@H](O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000032769028 570803375 /nfs/dbraw/zinc/80/33/75/570803375.db2.gz HEQKAKOOQUIYHP-NHCUHLMSSA-N 0 3 395.499 3.763 50 30 GHEAHN C=CCc1cc(CN2CCC([C@H](O)c3nccn3C)CC2)ccc1OC(C)C ZINC000820505587 862027104 /nfs/dbraw/zinc/02/71/04/862027104.db2.gz DHMHRINMPNYSPQ-QFIPXVFZSA-N 0 3 383.536 3.881 50 30 GHEAHN C=C(C)CN1CCC(NC(=O)Nc2cc(C)nn2-c2cc(C)cc(C)c2)CC1 ZINC000095381595 518604636 /nfs/dbraw/zinc/60/46/36/518604636.db2.gz LQHUXJADKHMRIY-UHFFFAOYSA-N 0 3 381.524 3.960 50 30 GHEAHN C=CCSc1nnc([C@H]2CCCN(Cc3cccc(OCC)c3O)C2)n1C ZINC000014982785 519091668 /nfs/dbraw/zinc/09/16/68/519091668.db2.gz VJVIRAPNZQBBDB-INIZCTEOSA-N 0 3 388.537 3.577 50 30 GHEAHN C=CCSc1nnc([C@H]2CCC[N@@H+](Cc3cccc(OCC)c3[O-])C2)n1C ZINC000014982785 519091676 /nfs/dbraw/zinc/09/16/76/519091676.db2.gz VJVIRAPNZQBBDB-INIZCTEOSA-N 0 3 388.537 3.577 50 30 GHEAHN C=CCSc1nnc([C@H]2CCC[N@H+](Cc3cccc(OCC)c3[O-])C2)n1C ZINC000014982785 519091684 /nfs/dbraw/zinc/09/16/84/519091684.db2.gz VJVIRAPNZQBBDB-INIZCTEOSA-N 0 3 388.537 3.577 50 30 GHEAHN CN(Cc1ccc(C#CCO)s1)[C@H]1CCCN(CCCc2ccccc2)C1 ZINC000019635420 570282777 /nfs/dbraw/zinc/28/27/77/570282777.db2.gz KUOUITQZWORBSQ-NRFANRHFSA-N 0 3 382.573 3.621 50 30 GHEAHN CN(CCOc1ccc(F)cc1)CCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000024898557 570335850 /nfs/dbraw/zinc/33/58/50/570335850.db2.gz IAYAGLJNROHYFV-UHFFFAOYSA-N 0 3 387.480 3.587 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccco1 ZINC000020191680 860512267 /nfs/dbraw/zinc/51/22/67/860512267.db2.gz NBSPULMGFRTADR-LJQANCHMSA-N 0 3 382.460 3.508 50 30 GHEAHN CCc1cc(C#N)ccc1NC(=O)c1cccc(CN2CCC[C@H](CO)C2)c1 ZINC000067907829 205266744 /nfs/dbraw/zinc/26/67/44/205266744.db2.gz ULRWVCWFHZZBGW-IBGZPJMESA-N 0 3 377.488 3.577 50 30 GHEAHN CN(Cc1ccccc1)[C@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000019839357 523351992 /nfs/dbraw/zinc/35/19/92/523351992.db2.gz BDQIUKDJOSRTRR-FQEVSTJZSA-N 0 3 382.573 3.967 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccs1 ZINC000005799441 570693026 /nfs/dbraw/zinc/69/30/26/570693026.db2.gz LCKBZKSAZZUESK-LFVOPCPISA-N 0 3 398.528 3.820 50 30 GHEAHN CC(C)[C@@H](N[C@@H](C)C(=O)Nc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2 ZINC000011092931 204342504 /nfs/dbraw/zinc/34/25/04/204342504.db2.gz XERUHGKXFTXUJQ-YCRPNKLZSA-N 0 3 379.460 3.643 50 30 GHEAHN C=CCN(Cc1ccc(F)cc1)Cc1cccc(-c2nc(CC[NH3+])cc(=O)[n-]2)c1 ZINC000023505873 518781787 /nfs/dbraw/zinc/78/17/87/518781787.db2.gz NHRRDJPDERZJFL-UHFFFAOYSA-N 0 3 392.478 3.678 50 30 GHEAHN C=CCSc1nnc([C@@H]2CCCN(Cc3cccc(OCC)c3O)C2)n1C ZINC000014982783 519091816 /nfs/dbraw/zinc/09/18/16/519091816.db2.gz VJVIRAPNZQBBDB-MRXNPFEDSA-N 0 3 388.537 3.577 50 30 GHEAHN C=CCSc1nnc([C@@H]2CCC[N@@H+](Cc3cccc(OCC)c3[O-])C2)n1C ZINC000014982783 519091821 /nfs/dbraw/zinc/09/18/21/519091821.db2.gz VJVIRAPNZQBBDB-MRXNPFEDSA-N 0 3 388.537 3.577 50 30 GHEAHN C=CCSc1nnc([C@@H]2CCC[N@H+](Cc3cccc(OCC)c3[O-])C2)n1C ZINC000014982783 519091829 /nfs/dbraw/zinc/09/18/29/519091829.db2.gz VJVIRAPNZQBBDB-MRXNPFEDSA-N 0 3 388.537 3.577 50 30 GHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 ZINC000020064962 520656962 /nfs/dbraw/zinc/65/69/62/520656962.db2.gz DEDLCLVZGIPHLH-HXUWFJFHSA-N 0 3 396.462 3.746 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 ZINC000020064962 520656973 /nfs/dbraw/zinc/65/69/73/520656973.db2.gz DEDLCLVZGIPHLH-HXUWFJFHSA-N 0 3 396.462 3.746 50 30 GHEAHN C=CCN(CC=C)Cc1ccccc1OC[C@@H](O)CN1CCc2ccccc2C1 ZINC000012076063 570234961 /nfs/dbraw/zinc/23/49/61/570234961.db2.gz GIZUKLYBCOOYTH-DEOSSOPVSA-N 0 3 392.543 3.659 50 30 GHEAHN OCC#Cc1ccc(CN2CC[C@@]3(C2)CCCN(Cc2ccccc2F)C3)s1 ZINC000015074274 570246049 /nfs/dbraw/zinc/24/60/49/570246049.db2.gz KIJLCXRVDCPMFR-QHCPKHFHSA-N 0 3 398.547 3.719 50 30 GHEAHN C#Cc1cccc(C(=O)N(C)CC2CCN(CCc3cccc(F)c3)CC2)c1 ZINC000015067520 570246459 /nfs/dbraw/zinc/24/64/59/570246459.db2.gz KAKJMNLORVWYKP-UHFFFAOYSA-N 0 3 378.491 3.834 50 30 GHEAHN N#CC(C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc2c(s1)CCCCC2 ZINC000103505201 570885763 /nfs/dbraw/zinc/88/57/63/570885763.db2.gz VRTXZYMXRAYVJQ-OAHLLOKOSA-N 0 3 396.468 3.749 50 30 GHEAHN N#Cc1ccccc1CN1CC[C@]2(C1)CCCN(Cc1ccc(F)c(F)c1)C2=O ZINC000426503716 231231162 /nfs/dbraw/zinc/23/11/62/231231162.db2.gz VMRMKNQKYSLCEM-QHCPKHFHSA-N 0 3 395.453 3.851 50 30 GHEAHN CC(C)(C)c1ncc2c(n1)CC(C)(C)C[C@H]2NCc1cc(C#CCO)cs1 ZINC000055035920 519117571 /nfs/dbraw/zinc/11/75/71/519117571.db2.gz WBLDFRMIAHBCCA-GOSISDBHSA-N 0 3 383.561 3.983 50 30 GHEAHN CC1S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000013843603 525070922 /nfs/dbraw/zinc/07/09/22/525070922.db2.gz FRTOGEQNVZUISY-RKQLKTQESA-N 0 3 380.878 3.553 50 30 GHEAHN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019882842 525790421 /nfs/dbraw/zinc/79/04/21/525790421.db2.gz ZHBVCQGHXASITQ-GOSISDBHSA-N 0 3 384.501 3.587 50 30 GHEAHN Cc1cc(-c2cccc(C(=O)NCCN3CCCCCC3)c2)nc(C)c1C#N ZINC000584899142 570893169 /nfs/dbraw/zinc/89/31/69/570893169.db2.gz ORTBIBRSMQEHNJ-UHFFFAOYSA-N 0 3 376.504 3.843 50 30 GHEAHN Cc1cc(N2CCN(Cc3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000019286900 860167512 /nfs/dbraw/zinc/16/75/12/860167512.db2.gz VKFGMEAULLCDPB-UHFFFAOYSA-N 0 3 381.483 3.990 50 30 GHEAHN Cc1cccc(C)c1NC(=O)CON=C(N)c1cccc(CN2CCCCC2)c1 ZINC000058157549 524280690 /nfs/dbraw/zinc/28/06/90/524280690.db2.gz RPXQEZGZQJJJPS-UHFFFAOYSA-N 0 3 394.519 3.565 50 30 GHEAHN C=CCN(CC=C)Cc1ccccc1OC[C@H](O)CN1CCc2ccccc2C1 ZINC000012076061 570235018 /nfs/dbraw/zinc/23/50/18/570235018.db2.gz GIZUKLYBCOOYTH-XMMPIXPASA-N 0 3 392.543 3.659 50 30 GHEAHN OCCC#Cc1ccc(CN[C@@H]2CCCN(c3nc4ccccc4s3)C2)cc1 ZINC000012299384 570236100 /nfs/dbraw/zinc/23/61/00/570236100.db2.gz CFVIQXSBNAXQNY-HXUWFJFHSA-N 0 3 391.540 3.789 50 30 GHEAHN CC1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000100975160 570784507 /nfs/dbraw/zinc/78/45/07/570784507.db2.gz FRTOGEQNVZUISY-DUUUWJQVSA-N 0 3 380.878 3.553 50 30 GHEAHN CC(C)[C@@H](N[C@H](C)C(=O)Nc1ccccc1C#N)c1ccc2c(c1)OCCO2 ZINC000011092802 204342661 /nfs/dbraw/zinc/34/26/61/204342661.db2.gz DRPXGGHMOHKAEJ-QVKFZJNVSA-N 0 3 379.460 3.643 50 30 GHEAHN CC(C)[C@H](N[C@H](C)C(=O)Nc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2 ZINC000011092934 204343269 /nfs/dbraw/zinc/34/32/69/204343269.db2.gz XERUHGKXFTXUJQ-VFNWGFHPSA-N 0 3 379.460 3.643 50 30 GHEAHN C=CCNCc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Cl)c(OC)c1 ZINC000004838322 518952846 /nfs/dbraw/zinc/95/28/46/518952846.db2.gz YEKZWUUCORVJFY-UHFFFAOYSA-N 0 3 397.862 3.962 50 30 GHEAHN N#CC(C(=O)c1ccc(N2CCOC2=O)cc1)c1ccc(C(F)(F)F)cn1 ZINC000048829832 570254596 /nfs/dbraw/zinc/25/45/96/570254596.db2.gz IREHUEXOFZBXNZ-AWEZNQCLSA-N 0 3 375.306 3.547 50 30 GHEAHN N#Cc1ccccc1CN1CCC(Cc2ccc(CN3CCOCC3)cc2)CC1 ZINC000581810444 870043015 /nfs/dbraw/zinc/04/30/15/870043015.db2.gz TVDWZKWFGFALFD-UHFFFAOYSA-N 0 3 389.543 3.845 50 30 GHEAHN CN(C)CCOc1ccccc1-c1cccc(C(=O)N2CCC(C#N)CC2)c1 ZINC000426642912 231247958 /nfs/dbraw/zinc/24/79/58/231247958.db2.gz OOSUHEFQCMYSEL-UHFFFAOYSA-N 0 3 377.488 3.670 50 30 GHEAHN CC(C)[C@@H](N[C@@H](C)C(=O)Nc1ccccc1C#N)c1ccc2c(c1)OCCO2 ZINC000011092791 204342782 /nfs/dbraw/zinc/34/27/82/204342782.db2.gz DRPXGGHMOHKAEJ-YCRPNKLZSA-N 0 3 379.460 3.643 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1 ZINC000006785321 520655262 /nfs/dbraw/zinc/65/52/62/520655262.db2.gz GTGMYQRMZMCNEA-GHNGSUTGSA-N 0 3 384.501 3.512 50 30 GHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000032776991 527319365 /nfs/dbraw/zinc/31/93/65/527319365.db2.gz LMHNSHZWFDDIQC-UHFFFAOYSA-N 0 3 399.564 3.532 50 30 GHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccco1 ZINC000020149902 570244295 /nfs/dbraw/zinc/24/42/95/570244295.db2.gz ISQYTIGTAAHKAY-IBGZPJMESA-N 0 3 394.427 3.556 50 30 GHEAHN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N(C)Cc1ccco1)C2 ZINC000014749957 570246220 /nfs/dbraw/zinc/24/62/20/570246220.db2.gz HWVPCARGCCTDTH-GOSISDBHSA-N 0 3 396.535 3.668 50 30 GHEAHN N#CC(C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc2c(s1)CCCCC2 ZINC000103505198 570885749 /nfs/dbraw/zinc/88/57/49/570885749.db2.gz VRTXZYMXRAYVJQ-HNNXBMFYSA-N 0 3 396.468 3.749 50 30 GHEAHN CC(C)[C@H](N[C@H](C)C(=O)Nc1ccccc1C#N)c1ccc2c(c1)OCCO2 ZINC000011092797 204342584 /nfs/dbraw/zinc/34/25/84/204342584.db2.gz DRPXGGHMOHKAEJ-VFNWGFHPSA-N 0 3 379.460 3.643 50 30 GHEAHN CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019884264 519840251 /nfs/dbraw/zinc/84/02/51/519840251.db2.gz NVEWXKVCGSZSMA-FQEVSTJZSA-N 0 3 396.487 3.933 50 30 GHEAHN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000019880455 519840345 /nfs/dbraw/zinc/84/03/45/519840345.db2.gz ZXLASMGAMDNLNY-NRFANRHFSA-N 0 3 392.499 3.950 50 30 GHEAHN N#CC(C(=O)c1ccc(N2CCOC2=O)cc1)c1ccc(C(F)(F)F)cn1 ZINC000048829834 570254674 /nfs/dbraw/zinc/25/46/74/570254674.db2.gz IREHUEXOFZBXNZ-CQSZACIVSA-N 0 3 375.306 3.547 50 30 GHEAHN Cc1c(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)oc2c1/C(=N\[O-])CC(C)(C)C2 ZINC000100931425 570781565 /nfs/dbraw/zinc/78/15/65/570781565.db2.gz WZAWSYIYONNBEY-UCQKPKSFSA-N 0 3 375.513 3.778 50 30 GHEAHN C=CCOc1ccc(CN(C)C[C@H](O)COc2ccc(CCC(C)=O)cc2)cc1 ZINC000005859319 570797704 /nfs/dbraw/zinc/79/77/04/570797704.db2.gz AERZPGPMSZKQKX-QFIPXVFZSA-N 0 3 397.515 3.645 50 30 GHEAHN C=CCOc1cccc(CN(C)Cc2cn(CCC(N)=O)c3ccccc23)c1 ZINC000055309232 519052971 /nfs/dbraw/zinc/05/29/71/519052971.db2.gz APAYCDINQXQIEZ-UHFFFAOYSA-N 0 3 377.488 3.714 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000006813031 570494933 /nfs/dbraw/zinc/49/49/33/570494933.db2.gz RSFZDEFNCMNIFX-HXUWFJFHSA-N 0 3 396.462 3.664 50 30 GHEAHN C[N@@H+]1CCc2nc(C=Cc3cccc(OCc4cccc(C#N)c4)c3)[n-]c(=O)c2C1 ZINC000328589728 206230807 /nfs/dbraw/zinc/23/08/07/206230807.db2.gz JPVJEGFOJJJCIV-CMDGGOBGSA-N 0 3 398.466 3.791 50 30 GHEAHN C[N@H+]1CCc2nc(C=Cc3cccc(OCc4cccc(C#N)c4)c3)[n-]c(=O)c2C1 ZINC000328589728 206230812 /nfs/dbraw/zinc/23/08/12/206230812.db2.gz JPVJEGFOJJJCIV-CMDGGOBGSA-N 0 3 398.466 3.791 50 30 GHEAHN N#Cc1ccsc1NC(=O)CCN1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000023330067 207272916 /nfs/dbraw/zinc/27/29/16/207272916.db2.gz GYQUXEDVNQGFMJ-QGZVFWFLSA-N 0 3 397.500 3.947 50 30 GHEAHN C=CCOc1ccccc1CN1CCC2(CC[C@H](CNC(=O)C(C)C)O2)CC1 ZINC000011998571 519070534 /nfs/dbraw/zinc/07/05/34/519070534.db2.gz CWOMVOUKQXOXSS-HXUWFJFHSA-N 0 3 386.536 3.537 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C)o1 ZINC000019938560 520660420 /nfs/dbraw/zinc/66/04/20/520660420.db2.gz RISFOFCLKFTHBV-KRWDZBQOSA-N 0 3 388.489 3.570 50 30 GHEAHN N#CC(C(=O)Nc1ccccn1)C(=O)c1cc2cccc(Br)c2o1 ZINC000103613718 570887244 /nfs/dbraw/zinc/88/72/44/570887244.db2.gz IMIFHQIKKUPDHX-LLVKDONJSA-N 0 3 384.189 3.551 50 30 GHEAHN N#Cc1ccccc1N1CCCN(C[C@@H](O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000229505753 570979225 /nfs/dbraw/zinc/97/92/25/570979225.db2.gz JUDPOPMIOZLRGO-HXUWFJFHSA-N 0 3 389.421 3.823 50 30 GHEAHN C=CCc1cc(CN2CCC(C(=O)N3CCCC3)CC2)cc(OC)c1OCC ZINC000952961388 904639694 /nfs/dbraw/zinc/63/96/94/904639694.db2.gz WHYQSJYXUCDFTB-UHFFFAOYSA-N 0 3 386.536 3.657 50 30 GHEAHN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1[N+](=O)[O-] ZINC000100562253 520504985 /nfs/dbraw/zinc/50/49/85/520504985.db2.gz COUUWJKUAUDZSD-SFHVURJKSA-N 0 3 390.395 3.726 50 30 GHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000017730072 520659583 /nfs/dbraw/zinc/65/95/83/520659583.db2.gz HPVYRRYLMILQMD-HXUWFJFHSA-N 0 3 378.472 3.607 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000017730072 520659592 /nfs/dbraw/zinc/65/95/92/520659592.db2.gz HPVYRRYLMILQMD-HXUWFJFHSA-N 0 3 378.472 3.607 50 30 GHEAHN CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C=[NH+]CCCN(CC)CC ZINC000100163174 521325274 /nfs/dbraw/zinc/32/52/74/521325274.db2.gz FIWNBYWYRPREGG-PXLXIMEGSA-N 0 3 399.564 3.879 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1 ZINC000102508398 525941236 /nfs/dbraw/zinc/94/12/36/525941236.db2.gz ILHJMMFOAKBKCJ-YDJIHCHBSA-N 0 3 396.462 3.508 50 30 GHEAHN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c1 ZINC000017749042 526257861 /nfs/dbraw/zinc/25/78/61/526257861.db2.gz AVMXACKOOQMPBZ-OAQYLSRUSA-N 0 3 392.499 3.833 50 30 GHEAHN CN(C)Cc1cccc(CNC(=O)N2CCC(C#N)(c3ccccc3)CC2)c1 ZINC000426646973 231249142 /nfs/dbraw/zinc/24/91/42/231249142.db2.gz FLUYOAFBKVXEBW-UHFFFAOYSA-N 0 3 376.504 3.515 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccs1 ZINC000006785207 520654534 /nfs/dbraw/zinc/65/45/34/520654534.db2.gz ZDZHYWQQOFFBDE-IBOXJLQUSA-N 0 3 390.530 3.573 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C)o1 ZINC000019827366 520657444 /nfs/dbraw/zinc/65/74/44/520657444.db2.gz RIIFCLHEMWCANI-FQEVSTJZSA-N 0 3 396.487 3.817 50 30 GHEAHN COc1ccc(N[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)cc1 ZINC000012449521 570237500 /nfs/dbraw/zinc/23/75/00/570237500.db2.gz PQESDQHHXWJEPL-JOCHJYFZSA-N 0 3 378.516 3.894 50 30 GHEAHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Cc1ccc2c(c1)CCCC2 ZINC000058967407 570918374 /nfs/dbraw/zinc/91/83/74/570918374.db2.gz QETMEMAKIMCUBG-UHFFFAOYSA-N 0 3 375.516 3.570 50 30 GHEAHN N#Cc1ccc(CN2CCCN(CCC(=O)Nc3cccc(Cl)c3)CC2)cc1 ZINC000025933995 571002093 /nfs/dbraw/zinc/00/20/93/571002093.db2.gz PAGMOGXLSSFDBR-UHFFFAOYSA-N 0 3 396.922 3.748 50 30 GHEAHN N#Cc1ccc(CN2CCC(CNC(=O)COc3cccc(Cl)c3)CC2)cc1 ZINC000826779387 864785993 /nfs/dbraw/zinc/78/59/93/864785993.db2.gz BTFNIAUWDFYHOH-UHFFFAOYSA-N 0 3 397.906 3.619 50 30 GHEAHN C=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000012343789 570237118 /nfs/dbraw/zinc/23/71/18/570237118.db2.gz SGDAVKJVXCFGDB-UHFFFAOYSA-N 0 3 395.478 3.592 50 30 GHEAHN COc1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCC2)cc1 ZINC000035672625 570411596 /nfs/dbraw/zinc/41/15/96/570411596.db2.gz UTHPZJYMZOTGOP-HXUWFJFHSA-N 0 3 389.459 3.866 50 30 GHEAHN C[N@@H+]1CCc2nc(C=Cc3cccc(OCc4cccc(C#N)c4)c3)[n-]c(=O)c2C1 ZINC000606442427 859836575 /nfs/dbraw/zinc/83/65/75/859836575.db2.gz JPVJEGFOJJJCIV-HJWRWDBZSA-N 0 3 398.466 3.791 50 30 GHEAHN C[N@H+]1CCc2nc(C=Cc3cccc(OCc4cccc(C#N)c4)c3)[n-]c(=O)c2C1 ZINC000606442427 859836580 /nfs/dbraw/zinc/83/65/80/859836580.db2.gz JPVJEGFOJJJCIV-HJWRWDBZSA-N 0 3 398.466 3.791 50 30 GHEAHN C=CCOc1ccccc1CN1CCN(Cc2ccccc2C)[C@@H](CCO)C1 ZINC000020994704 519071043 /nfs/dbraw/zinc/07/10/43/519071043.db2.gz UGHUCHALUPHRKV-QHCPKHFHSA-N 0 3 380.532 3.629 50 30 GHEAHN CC(C)(C)c1ncc2c(n1)CC(C)(C)C[C@@H]2NCc1cc(C#CCO)cs1 ZINC000055035922 519116584 /nfs/dbraw/zinc/11/65/84/519116584.db2.gz WBLDFRMIAHBCCA-SFHVURJKSA-N 0 3 383.561 3.983 50 30 GHEAHN CN(Cc1ccccc1)[C@@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000019839355 523349384 /nfs/dbraw/zinc/34/93/84/523349384.db2.gz BDQIUKDJOSRTRR-HXUWFJFHSA-N 0 3 382.573 3.967 50 30 GHEAHN COC(=O)c1cccc2[nH]cc(CC(C#N)C(=O)Nc3cccc4ncccc43)c21 ZINC000062001547 570555347 /nfs/dbraw/zinc/55/53/47/570555347.db2.gz CLZHRMKKIMTMPS-CQSZACIVSA-N 0 3 398.422 3.824 50 30 biogenic GHEAHN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c1 ZINC000019131962 570847589 /nfs/dbraw/zinc/84/75/89/570847589.db2.gz MNPHWUTVFOHHCH-LJQANCHMSA-N 0 3 398.528 3.895 50 30 GHEAHN CC1(C)Cc2c(C#N)c(NC(=O)Cc3ccc4c(c3)OCO4)sc2C(C)(C)N1 ZINC000009521542 206332135 /nfs/dbraw/zinc/33/21/35/206332135.db2.gz ZLQIDCBLJJOSGU-UHFFFAOYSA-N 0 3 397.500 3.689 50 30 GHEAHN C=CCn1nc(C)c(CN2CC[C@]3(OC)CC[C@H](Oc4ccccn4)C[C@H]23)c1C ZINC000426727402 527389784 /nfs/dbraw/zinc/38/97/84/527389784.db2.gz JAGKVXQZZRCZMD-IEIRFRATSA-N 0 3 396.535 3.672 50 30 GHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 ZINC000005799473 570692845 /nfs/dbraw/zinc/69/28/45/570692845.db2.gz SVNODLVFCCAJGE-NHFXJNLRSA-N 0 3 396.462 3.589 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 ZINC000005799473 570692850 /nfs/dbraw/zinc/69/28/50/570692850.db2.gz SVNODLVFCCAJGE-NHFXJNLRSA-N 0 3 396.462 3.589 50 30 GHEAHN CN(CCOc1ccccc1C#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000252511657 570981280 /nfs/dbraw/zinc/98/12/80/570981280.db2.gz JCOGFZTXCVNGBR-IEBWSBKVSA-N 0 3 377.271 3.834 50 30 GHEAHN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000005409117 570586522 /nfs/dbraw/zinc/58/65/22/570586522.db2.gz RHJNWNYWTJAAOJ-NHFXJNLRSA-N 0 3 396.462 3.508 50 30 GHEAHN C=CCc1ccccc1OC[C@@H](O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000032769030 570803507 /nfs/dbraw/zinc/80/35/07/570803507.db2.gz HEQKAKOOQUIYHP-LEWJYISDSA-N 0 3 395.499 3.763 50 30 GHEAHN C=CCOc1ccccc1CN1CCN(Cc2ccccc2C)[C@H](CCO)C1 ZINC000104401411 841559274 /nfs/dbraw/zinc/55/92/74/841559274.db2.gz UGHUCHALUPHRKV-HSZRJFAPSA-N 0 3 380.532 3.629 50 30 GHEAHN CN(C)CCN(Cc1ccco1)C(=O)Nc1cc(Br)ccc1C#N ZINC000225389320 857676044 /nfs/dbraw/zinc/67/60/44/857676044.db2.gz BIWJBGSZFQXJNX-UHFFFAOYSA-N 0 3 391.269 3.509 50 30 GHEAHN CN1CCc2nc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)c(C#N)cc2C1 ZINC000019852657 207165711 /nfs/dbraw/zinc/16/57/11/207165711.db2.gz CCVQJOYTLOBDDL-UHFFFAOYSA-N 0 3 394.544 3.969 50 30 GHEAHN C=CC[N-]C(=S)C(C(=O)c1ccc([N+](=O)[O-])cc1)[n+]1ccc(C(C)(C)C)cc1 ZINC000021842010 207239884 /nfs/dbraw/zinc/23/98/84/207239884.db2.gz PARULRWCWGFSCS-UHFFFAOYSA-O 0 3 398.508 3.894 50 30 GHEAHN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000102514248 520557978 /nfs/dbraw/zinc/55/79/78/520557978.db2.gz XAIIMXFNWFSLCT-SELCWUDQSA-N 0 3 380.400 3.817 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C)o1 ZINC000102879824 520647523 /nfs/dbraw/zinc/64/75/23/520647523.db2.gz BQVIFCNAERBSJZ-NHFXJNLRSA-N 0 3 396.487 3.660 50 30 GHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1 ZINC000020065860 520659852 /nfs/dbraw/zinc/65/98/52/520659852.db2.gz WJIAUISHCRKEOF-NRFANRHFSA-N 0 3 392.499 3.915 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1 ZINC000020065860 520659859 /nfs/dbraw/zinc/65/98/59/520659859.db2.gz WJIAUISHCRKEOF-NRFANRHFSA-N 0 3 392.499 3.915 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccs1 ZINC000020191186 570246461 /nfs/dbraw/zinc/24/64/61/570246461.db2.gz NBTWJVFUDIEENG-IBGZPJMESA-N 0 3 398.528 3.977 50 30 GHEAHN COc1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCC2)cc1 ZINC000035672628 570411694 /nfs/dbraw/zinc/41/16/94/570411694.db2.gz UTHPZJYMZOTGOP-FQEVSTJZSA-N 0 3 389.459 3.866 50 30 GHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000005576806 570659425 /nfs/dbraw/zinc/65/94/25/570659425.db2.gz TWDRJPSIGWDSKC-WOOAAIBNSA-N 0 3 398.890 3.713 50 30 GHEAHN N#Cc1cccc(CN2C[C@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)c1 ZINC000071662076 570883771 /nfs/dbraw/zinc/88/37/71/570883771.db2.gz SNLHOFAWDNXKTI-UEVCKROQSA-N 0 3 379.454 3.899 50 30 GHEAHN Cc1cc(C(C#N)C(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)nc(C)n1 ZINC000097001606 231002303 /nfs/dbraw/zinc/00/23/03/231002303.db2.gz SACBUYJTHBXSRT-CYBMUJFWSA-N 0 3 387.321 3.652 50 30 GHEAHN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000102514258 520558493 /nfs/dbraw/zinc/55/84/93/520558493.db2.gz XAIIMXFNWFSLCT-GHNGSUTGSA-N 0 3 380.400 3.817 50 30 GHEAHN N#Cc1cccc(CN2CCC[C@H](C(=O)Nc3ccc(Br)cn3)C2)c1 ZINC000047261968 570950395 /nfs/dbraw/zinc/95/03/95/570950395.db2.gz BYAQYOPQPMKAHM-INIZCTEOSA-N 0 3 399.292 3.566 50 30 GHEAHN C#Cc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)cc1 ZINC000014978873 518359256 /nfs/dbraw/zinc/35/92/56/518359256.db2.gz RZIZHOZEGKXQQQ-HWBMXIPRSA-N 0 3 386.495 3.615 50 30 GHEAHN C#Cc1cccc(NC(=O)c2nnn(-c3cccc4c3CCN(C(C)C)C4)c2C)c1 ZINC000069893360 518367172 /nfs/dbraw/zinc/36/71/72/518367172.db2.gz KZJMRUORNZTCDX-UHFFFAOYSA-N 0 3 399.498 3.576 50 30 GHEAHN OCC#Cc1ccc(CN2CC[C@]3(C2)CCCN(Cc2ccccc2F)C3)s1 ZINC000015074273 570246585 /nfs/dbraw/zinc/24/65/85/570246585.db2.gz KIJLCXRVDCPMFR-HSZRJFAPSA-N 0 3 398.547 3.719 50 30 GHEAHN C=CCN(CC=C)Cc1ccc(OC[C@H](O)CN(C)Cc2ccccc2)cc1 ZINC000015062805 570246881 /nfs/dbraw/zinc/24/68/81/570246881.db2.gz BRHHNBGIJOYTIW-HSZRJFAPSA-N 0 3 380.532 3.732 50 30 GHEAHN COc1ccc(/C=N/N=C2/SC(C)C(=O)N2c2ccc(C)cc2)c(OC)c1 ZINC000004754977 570403028 /nfs/dbraw/zinc/40/30/28/570403028.db2.gz CCSHTNKUOINPQD-LOVXZMAPSA-N 0 3 383.473 3.871 50 30 GHEAHN C=CCOC[C@@H](O)CN(CCC)Cc1c(-c2ccccc2)noc1N1CCCC1 ZINC000036156291 570553753 /nfs/dbraw/zinc/55/37/53/570553753.db2.gz WELJXGHXHRBZRE-FQEVSTJZSA-N 0 3 399.535 3.717 50 30 GHEAHN CC(C)CN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000005444132 570594646 /nfs/dbraw/zinc/59/46/46/570594646.db2.gz NFGMZIFGYGHBEY-GOSISDBHSA-N 0 3 380.400 3.829 50 30 GHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1 ZINC000005799485 570693086 /nfs/dbraw/zinc/69/30/86/570693086.db2.gz GKONASZNRLTHDH-MRJHHRETSA-N 0 3 392.499 3.759 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1 ZINC000005799485 570693087 /nfs/dbraw/zinc/69/30/87/570693087.db2.gz GKONASZNRLTHDH-MRJHHRETSA-N 0 3 392.499 3.759 50 30 GHEAHN CCOc1ncccc1C(=O)Nc1sc2c(c1C#N)CC(C)(C)NC2(C)C ZINC000011163528 570709947 /nfs/dbraw/zinc/70/99/47/570709947.db2.gz GNQGBROIJLJFIH-UHFFFAOYSA-N 0 3 384.505 3.825 50 30 GHEAHN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1ccc(C)o1)C2 ZINC000014751981 839198023 /nfs/dbraw/zinc/19/80/23/839198023.db2.gz YFYGTQYDALANOL-GOSISDBHSA-N 0 3 396.535 3.634 50 30 GHEAHN O=C1N=C(NN=Cc2cccnc2)SC1Cc1ccc(SC(F)F)cc1 ZINC000008671327 922113510 /nfs/dbraw/zinc/11/35/10/922113510.db2.gz MDZXZLAUBVXCAV-AWEZNQCLSA-N 0 3 392.456 3.561 50 30 GHEAHN N#Cc1sc2nc3ccccc3n2c1/N=C/N1CCN(c2ccccc2)CC1 ZINC000001016623 206342497 /nfs/dbraw/zinc/34/24/97/206342497.db2.gz LMXGEROTLMMFAA-HZHRSRAPSA-N 0 3 386.484 3.903 50 30 GHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(C(=O)OCC)CC4)[C@H]3C[C@H]12 ZINC000012659913 518660235 /nfs/dbraw/zinc/66/02/35/518660235.db2.gz DMLONNLDGVEKRB-ZJQTUCFNSA-N 0 3 389.536 3.576 50 30 biogenic GHEAHN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000005062181 570427530 /nfs/dbraw/zinc/42/75/30/570427530.db2.gz YLELBMYXJSIHKE-SFHVURJKSA-N 0 3 380.400 3.973 50 30 GHEAHN C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N ZINC000068207132 206281490 /nfs/dbraw/zinc/28/14/90/206281490.db2.gz SRBJWIBAMIKCMV-GFCCVEGCSA-N 0 3 382.855 3.622 50 30 in-vivo GHEAHN COc1cccc(CN2CC3(CC2=O)CCN(Cc2ccc(C#N)cc2)CC3)c1 ZINC000095502078 208203360 /nfs/dbraw/zinc/20/33/60/208203360.db2.gz BPOHRTNDQCZVJM-UHFFFAOYSA-N 0 3 389.499 3.582 50 30 GHEAHN CN(CCOc1ccccc1C#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000095954496 208241395 /nfs/dbraw/zinc/24/13/95/208241395.db2.gz JCOGFZTXCVNGBR-HKUYNNGSSA-N 0 3 377.271 3.834 50 30 GHEAHN CN(C)c1ccc(-n2cc(O)c(-c3nc(-c4ccc(F)cc4)cs3)c2N)cc1 ZINC000034769569 522220156 /nfs/dbraw/zinc/22/01/56/522220156.db2.gz GZXGKFUFNUGQQR-UHFFFAOYSA-N 0 3 394.475 3.732 50 30 GHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccco1 ZINC000020149903 570244081 /nfs/dbraw/zinc/24/40/81/570244081.db2.gz ISQYTIGTAAHKAY-LJQANCHMSA-N 0 3 394.427 3.556 50 30 GHEAHN CCCCN(CCCC)c1nc2ccccc2nc1C(C#N)C(=O)OCCOC ZINC000004950114 570379786 /nfs/dbraw/zinc/37/97/86/570379786.db2.gz RXLSGULDKCXUHM-QGZVFWFLSA-N 0 3 398.507 3.833 50 30 GHEAHN COc1cccc(CN2CC3(CC2=O)CCN(Cc2cccc(C#N)c2)CC3)c1 ZINC000077472027 208046513 /nfs/dbraw/zinc/04/65/13/208046513.db2.gz FZDJJWUIDRNFCB-UHFFFAOYSA-N 0 3 389.499 3.582 50 30 GHEAHN C=CCN(CC=C)[C@@H](CNc1ccc2nnc(-c3ccccc3)n2n1)C(C)C ZINC000059577630 518772613 /nfs/dbraw/zinc/77/26/13/518772613.db2.gz WLSMVBASAWMBJW-IBGZPJMESA-N 0 3 376.508 3.902 50 30 GHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000019884675 524054769 /nfs/dbraw/zinc/05/47/69/524054769.db2.gz IUDUQXDLFSDQSW-IBGZPJMESA-N 0 3 398.890 3.870 50 30 GHEAHN COc1ccc(-n2ccnc2SCC(=O)C(C#N)c2nc(C)cs2)cc1 ZINC000023138940 570346068 /nfs/dbraw/zinc/34/60/68/570346068.db2.gz SIVOXPRYVMCYER-HNNXBMFYSA-N 0 3 384.486 3.614 50 30 GHEAHN CC1(C)Cc2c(C#N)c(SCc3ccccc3)nc(N3CCNCC3)c2CO1 ZINC000013682639 570667713 /nfs/dbraw/zinc/66/77/13/570667713.db2.gz GHQBROWSFGQTSB-UHFFFAOYSA-N 0 3 394.544 3.506 50 30 GHEAHN N#Cc1ccc(OC[C@H](O)CN2CCC(c3nc4ccccc4s3)CC2)cc1 ZINC000003378277 862376105 /nfs/dbraw/zinc/37/61/05/862376105.db2.gz AUUJALLAXDYMFA-GOSISDBHSA-N 0 3 393.512 3.787 50 30 GHEAHN CC(C)(O)C#Cc1ccc(C(=O)NC[C@@H](c2ccccc2)N2CCCCCC2)o1 ZINC000828166393 865219063 /nfs/dbraw/zinc/21/90/63/865219063.db2.gz FTUAISGVCSZSDE-NRFANRHFSA-N 0 3 394.515 3.749 50 30 GHEAHN CC(=O)C1=C(O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1c1ccccc1[N+](=O)[O-] ZINC000004476815 209119611 /nfs/dbraw/zinc/11/96/11/209119611.db2.gz HOEWXSYINAJTRI-SJAGGWKPSA-N 0 3 396.443 3.848 50 30 GHEAHN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000005062180 520558969 /nfs/dbraw/zinc/55/89/69/520558969.db2.gz YLELBMYXJSIHKE-GOSISDBHSA-N 0 3 380.400 3.973 50 30 GHEAHN CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)c(O)c1 ZINC000020057888 520882819 /nfs/dbraw/zinc/88/28/19/520882819.db2.gz VODVJMAXABFWMF-JJIBRWJFSA-N 0 3 380.536 3.699 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000005446314 525942081 /nfs/dbraw/zinc/94/20/81/525942081.db2.gz RMINPJJNSOXGHQ-MRJHHRETSA-N 0 3 392.499 3.677 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1 ZINC000102508390 525944394 /nfs/dbraw/zinc/94/43/94/525944394.db2.gz ILHJMMFOAKBKCJ-NHFXJNLRSA-N 0 3 396.462 3.508 50 30 GHEAHN Nc1nc(=O)c2c([nH]1)NC1=C(C(=O)c3ccccc31)C2c1cccc2ccccc21 ZINC000004384812 570725589 /nfs/dbraw/zinc/72/55/89/570725589.db2.gz REFRXJLVZLYWFD-QGZVFWFLSA-N 0 3 392.418 3.670 50 30 GHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C[C@@H](O)c4ccc(O)cc4)[C@H]3C[C@@H]12 ZINC000105374643 570923293 /nfs/dbraw/zinc/92/32/93/570923293.db2.gz OBTXHSTWEOYBKT-DTRVVKHVSA-N 0 3 399.531 3.672 50 30 biogenic GHEAHN C=CCn1cc(CN2CC[C@@]3(C2)CCCN(CC2CCCCC2)C3=O)c(C)n1 ZINC000012315272 206245633 /nfs/dbraw/zinc/24/56/33/206245633.db2.gz YJBIJLFLCUSKSX-HSZRJFAPSA-N 0 3 384.568 3.772 50 30 GHEAHN N#Cc1cccc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cccs3)C2)c1 ZINC000072425320 208022646 /nfs/dbraw/zinc/02/26/46/208022646.db2.gz VYHHFJPQAUXNAO-PZJWPPBQSA-N 0 3 379.529 3.675 50 30 GHEAHN COc1ccc(NC(=O)NC[C@@H]2CCCN(Cc3ccccc3)C2)cc1C#N ZINC000096131338 208266034 /nfs/dbraw/zinc/26/60/34/208266034.db2.gz VPSYPRCOWADKSX-SFHVURJKSA-N 0 3 378.476 3.601 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1 ZINC000017137873 526020869 /nfs/dbraw/zinc/02/08/69/526020869.db2.gz ICRMOAWHNBFFLD-FQEVSTJZSA-N 0 3 378.472 3.525 50 30 GHEAHN N#Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000139156796 570828309 /nfs/dbraw/zinc/82/83/09/570828309.db2.gz VGRWYYAIMNFKMI-FDFHNCONSA-N 0 3 395.418 3.609 50 30 GHEAHN C[C@H](C#N)Oc1ccc(CNCc2ccccc2CN2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000237622840 570944452 /nfs/dbraw/zinc/94/44/52/570944452.db2.gz CTPDYSKTKRYXHO-AABGKKOBSA-N 0 3 393.531 3.876 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 ZINC000009013406 856703700 /nfs/dbraw/zinc/70/37/00/856703700.db2.gz OOSMORQNNYHMDY-MRJHHRETSA-N 0 3 392.499 3.759 50 30 GHEAHN CN(CCC(=O)Nc1sc2c(c1C#N)CCC2)Cc1ccc(F)c(F)c1 ZINC000012911264 210028443 /nfs/dbraw/zinc/02/84/43/210028443.db2.gz WTVWUQVQGVROKN-UHFFFAOYSA-N 0 3 375.444 3.847 50 30 GHEAHN N#Cc1ccccc1-c1ccc(CN2C[C@H]3CC[C@@H]2CN(c2cnccn2)C3)o1 ZINC000095391576 211236517 /nfs/dbraw/zinc/23/65/17/211236517.db2.gz GFKZZTXOVRNIAF-IEBWSBKVSA-N 0 3 385.471 3.709 50 30 GHEAHN Cc1sc(NC(=O)CN(Cc2ccccc2)C2CCN(C)CC2)c(C#N)c1C ZINC000089558744 211181936 /nfs/dbraw/zinc/18/19/36/211181936.db2.gz JSVZSBFXKNMWIP-UHFFFAOYSA-N 0 3 396.560 3.772 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C)o1 ZINC000019938561 520660372 /nfs/dbraw/zinc/66/03/72/520660372.db2.gz RISFOFCLKFTHBV-QGZVFWFLSA-N 0 3 388.489 3.570 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1 ZINC000004312154 526022520 /nfs/dbraw/zinc/02/25/20/526022520.db2.gz NTORBLXJHPKBAW-SFHVURJKSA-N 0 3 384.501 3.587 50 30 GHEAHN Cc1c([C@H](C)NCc2ccc(C#CCCO)cc2)cnn1-c1cccc(F)c1 ZINC000012195266 570235894 /nfs/dbraw/zinc/23/58/94/570235894.db2.gz QCJVTWHWDBYBRX-KRWDZBQOSA-N 0 3 377.463 3.905 50 30 GHEAHN N#Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000248009673 570434753 /nfs/dbraw/zinc/43/47/53/570434753.db2.gz VGRWYYAIMNFKMI-BHIFYINESA-N 0 3 395.418 3.609 50 30 GHEAHN CSc1ccccc1CN1CCC(CNC(=O)c2cccc(C#N)c2)CC1 ZINC000043991089 570852099 /nfs/dbraw/zinc/85/20/99/570852099.db2.gz JLCRZEOOIJWXQO-UHFFFAOYSA-N 0 3 379.529 3.922 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 ZINC000009013405 856703919 /nfs/dbraw/zinc/70/39/19/856703919.db2.gz OOSMORQNNYHMDY-JBCNATCCSA-N 0 3 392.499 3.759 50 30 GHEAHN CC(C)(O)C#Cc1ccc(CN[C@H]2CCCc3c2cnn3-c2ccccn2)cc1 ZINC000012318005 209163016 /nfs/dbraw/zinc/16/30/16/209163016.db2.gz XNOJOKBJLOZXTH-NRFANRHFSA-N 0 3 386.499 3.557 50 30 GHEAHN OCC#Cc1csc(CN2CC[C@@]3(C2)CCCN(Cc2ccc(F)cc2)C3)c1 ZINC000012706092 527520971 /nfs/dbraw/zinc/52/09/71/527520971.db2.gz JRACYCPBEDKEQM-QHCPKHFHSA-N 0 3 398.547 3.719 50 30 GHEAHN C=CCc1ccccc1OC[C@@H](O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000252458427 570959730 /nfs/dbraw/zinc/95/97/30/570959730.db2.gz HEQKAKOOQUIYHP-SFTDATJTSA-N 0 3 395.499 3.763 50 30 GHEAHN N#Cc1ccccc1N1CCCN(C[C@H](O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000051371648 842203274 /nfs/dbraw/zinc/20/32/74/842203274.db2.gz JUDPOPMIOZLRGO-FQEVSTJZSA-N 0 3 389.421 3.823 50 30 GHEAHN CN1CCc2nc(SCC(=O)NC(C)(C)C)c(C#N)c(-c3ccccc3)c2C1 ZINC000020661086 860626255 /nfs/dbraw/zinc/62/62/55/860626255.db2.gz DTQFUGMZVNXHEG-UHFFFAOYSA-N 0 3 394.544 3.615 50 30 GHEAHN C=CCN(CC=C)[C@H]1CCc2c(c(C(=O)N(C)C)nn2CC2CCCCC2)C1 ZINC000014540669 209166383 /nfs/dbraw/zinc/16/63/83/209166383.db2.gz MZGWKDQGMDLVNJ-IBGZPJMESA-N 0 3 384.568 3.697 50 30 GHEAHN C=CCN1C[C@H](C(=O)NCCc2ccc(OC)cc2)CC[C@@H]1c1ccccc1 ZINC000037546667 518872066 /nfs/dbraw/zinc/87/20/66/518872066.db2.gz ZXBBCBLJKWHHFA-FYYLOGMGSA-N 0 3 378.516 3.993 50 30 GHEAHN C=CCOc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)C(C)C)O2)CC1 ZINC000011998570 519071150 /nfs/dbraw/zinc/07/11/50/519071150.db2.gz CWOMVOUKQXOXSS-FQEVSTJZSA-N 0 3 386.536 3.537 50 30 GHEAHN CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=[NH+]CCCN(CC)CC ZINC000102519955 521556323 /nfs/dbraw/zinc/55/63/23/521556323.db2.gz PBGSDXDEFJTRHP-RCCKNPSSSA-N 0 3 387.484 3.589 50 30 GHEAHN COc1ccc(/C=N/N=C2\SC(C)C(=O)N2c2ccc(C)cc2)c(OC)c1 ZINC000013551973 523440511 /nfs/dbraw/zinc/44/05/11/523440511.db2.gz CCSHTNKUOINPQD-PYUKZKILSA-N 0 3 383.473 3.871 50 30 GHEAHN C[NH+](C)C1(Cn2cc([O-])c(-c3nc(-c4ccccc4)cs3)c2N)CCCCC1 ZINC000013692852 524035589 /nfs/dbraw/zinc/03/55/89/524035589.db2.gz AKJHTTKTRANNKH-UHFFFAOYSA-N 0 3 396.560 3.587 50 30 GHEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1cnn(Cc2ccccc2Cl)c1 ZINC000040089605 527117421 /nfs/dbraw/zinc/11/74/21/527117421.db2.gz HAVORULNCLILLL-INIZCTEOSA-N 0 3 389.846 3.962 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1 ZINC000020171865 860506837 /nfs/dbraw/zinc/50/68/37/860506837.db2.gz ZACGFWKHPGVFLQ-GOSISDBHSA-N 0 3 384.501 3.668 50 30 GHEAHN N#CC(C(=O)Nc1ccc2c(c1)OCCO2)C(=O)[C@@H]1CC[C@@H](c2ccccc2)C1 ZINC000585123613 897653236 /nfs/dbraw/zinc/65/32/36/897653236.db2.gz KYLMIIJTJLVDNS-ZHALLVOQSA-N 0 3 390.439 3.689 50 30 GHEAHN C#Cc1ccc(CN2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)cc1 ZINC000020149544 209175560 /nfs/dbraw/zinc/17/55/60/209175560.db2.gz ISYKSCQOUQWPRP-QFIPXVFZSA-N 0 3 377.507 3.594 50 30 GHEAHN C=CCN1C[C@H](C(=O)NCCc2ccc(OC)cc2)CC[C@H]1c1ccccc1 ZINC000037546669 518872091 /nfs/dbraw/zinc/87/20/91/518872091.db2.gz ZXBBCBLJKWHHFA-GGAORHGYSA-N 0 3 378.516 3.993 50 30 GHEAHN CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019884266 519839406 /nfs/dbraw/zinc/83/94/06/519839406.db2.gz NVEWXKVCGSZSMA-HXUWFJFHSA-N 0 3 396.487 3.933 50 30 GHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000005564234 520653505 /nfs/dbraw/zinc/65/35/05/520653505.db2.gz ZNVVRZUNMNJKBP-NHFXJNLRSA-N 0 3 396.462 3.589 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000005564234 520653514 /nfs/dbraw/zinc/65/35/14/520653514.db2.gz ZNVVRZUNMNJKBP-NHFXJNLRSA-N 0 3 396.462 3.589 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C)cc1 ZINC000006785163 520653806 /nfs/dbraw/zinc/65/38/06/520653806.db2.gz NKQQZEZZBUQPIN-LFVOPCPISA-N 0 3 398.528 3.820 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1 ZINC000006785191 520655090 /nfs/dbraw/zinc/65/50/90/520655090.db2.gz GTGMYQRMZMCNEA-SELCWUDQSA-N 0 3 384.501 3.512 50 30 GHEAHN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019925612 525984299 /nfs/dbraw/zinc/98/42/99/525984299.db2.gz GEHCJYYGLKHYBD-FQEVSTJZSA-N 0 3 378.472 3.525 50 30 GHEAHN CCN(CCN1CCCCCC1)C(=O)c1cccc(-c2ccc(C#N)nc2)c1 ZINC000426513794 528476987 /nfs/dbraw/zinc/47/69/87/528476987.db2.gz YPICEBRVDQYMEW-UHFFFAOYSA-N 0 3 376.504 3.958 50 30 GHEAHN CCN(CCN1CCCCCC1)C(=O)c1ccc(-c2ncccc2C#N)cc1 ZINC000426509549 528477470 /nfs/dbraw/zinc/47/74/70/528477470.db2.gz TZJJJXMQYOJMOQ-UHFFFAOYSA-N 0 3 376.504 3.958 50 30 GHEAHN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000005444196 570594988 /nfs/dbraw/zinc/59/49/88/570594988.db2.gz SZQCNDJUOOVHMM-MRJHHRETSA-N 0 3 392.499 3.793 50 30 GHEAHN N#Cc1ccc(-c2nc(-c3ccc4c(c3)nnn4CCN3CCCCC3)no2)cc1 ZINC000065255015 570752816 /nfs/dbraw/zinc/75/28/16/570752816.db2.gz PFPDFUHGRVNBHC-UHFFFAOYSA-N 0 3 399.458 3.506 50 30 GHEAHN C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CNC[C@H]1CCCO1 ZINC000014881265 919345158 /nfs/dbraw/zinc/34/51/58/919345158.db2.gz INCAPCTZVVGDOF-MRXNPFEDSA-N 0 3 392.883 3.652 50 30 GHEAHN CN(C)CCOc1ccccc1-c1ccc(C(=O)N2CCC[C@@H](C#N)C2)cc1 ZINC000426403552 231215186 /nfs/dbraw/zinc/21/51/86/231215186.db2.gz QWMHJJYEOUCYAH-SFHVURJKSA-N 0 3 377.488 3.670 50 30 GHEAHN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N1CCC(C)CC1)C2 ZINC000014537829 209167290 /nfs/dbraw/zinc/16/72/90/209167290.db2.gz KIKHOQOQCPCUGJ-LJQANCHMSA-N 0 3 384.568 3.675 50 30 GHEAHN C=CCNC(=O)c1ccc(CN2CCC(C(C)=O)(c3ccccc3)CC2)cc1 ZINC000034684951 518934096 /nfs/dbraw/zinc/93/40/96/518934096.db2.gz OKFKKSSZECLBMS-UHFFFAOYSA-N 0 3 376.500 3.725 50 30 GHEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 ZINC000019582730 521754380 /nfs/dbraw/zinc/75/43/80/521754380.db2.gz ZSECYHVYHGTFEL-INIZCTEOSA-N 0 3 390.892 3.541 50 30 GHEAHN COc1ccc(CCNC(=S)NC2CCN(Cc3ccccc3)CC2)cc1 ZINC000006566467 523913637 /nfs/dbraw/zinc/91/36/37/523913637.db2.gz DVXAOTCGCJNNQD-UHFFFAOYSA-N 0 3 383.561 3.778 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000102856746 525944465 /nfs/dbraw/zinc/94/44/65/525944465.db2.gz NVBBBNDSYHWJAH-NHFXJNLRSA-N 0 3 396.462 3.508 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1 ZINC000017137922 526023064 /nfs/dbraw/zinc/02/30/64/526023064.db2.gz UIRQPSMUFDNZMX-HXUWFJFHSA-N 0 3 396.462 3.664 50 30 GHEAHN CCCCCCCCSC[C@@H](O)CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000263586780 528133359 /nfs/dbraw/zinc/13/33/59/528133359.db2.gz XVCNYYCPAKHFJJ-ZCNNSNEGSA-N 0 3 392.609 3.722 50 30 biogenic GHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C[C@H](O)c4ccc(O)cc4)[C@H]3C[C@@H]12 ZINC000035361973 570344700 /nfs/dbraw/zinc/34/47/00/570344700.db2.gz OBTXHSTWEOYBKT-HFAAFMBOSA-N 0 3 399.531 3.672 50 30 biogenic GHEAHN N#Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000248009679 570434722 /nfs/dbraw/zinc/43/47/22/570434722.db2.gz VGRWYYAIMNFKMI-YPAWHYETSA-N 0 3 395.418 3.609 50 30 GHEAHN N#CC(C(=O)Nc1ccccn1)C(=O)c1cc2cccc(Br)c2o1 ZINC000103613716 570887210 /nfs/dbraw/zinc/88/72/10/570887210.db2.gz IMIFHQIKKUPDHX-NSHDSACASA-N 0 3 384.189 3.551 50 30 GHEAHN C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)C2CC2)CC1 ZINC000012570947 209163503 /nfs/dbraw/zinc/16/35/03/209163503.db2.gz OUIVPGTYYOKALX-UHFFFAOYSA-N 0 3 380.492 3.634 50 30 GHEAHN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000102494313 519839302 /nfs/dbraw/zinc/83/93/02/519839302.db2.gz SZQCNDJUOOVHMM-JBCNATCCSA-N 0 3 392.499 3.793 50 30 GHEAHN COc1cccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)c1 ZINC000012314853 525839992 /nfs/dbraw/zinc/83/99/92/525839992.db2.gz ZMQODXLKBQWDQY-QFIPXVFZSA-N 0 3 377.484 3.524 50 30 GHEAHN COC(=O)c1cccc2[nH]cc(CC(C#N)C(=O)Nc3cccc4ncccc43)c21 ZINC000062001546 570555189 /nfs/dbraw/zinc/55/51/89/570555189.db2.gz CLZHRMKKIMTMPS-AWEZNQCLSA-N 0 3 398.422 3.824 50 30 biogenic GHEAHN CCN1CCN([C@@H](C)CNc2oc(-c3cccc4ccccc43)nc2C#N)CC1 ZINC000170623788 570881725 /nfs/dbraw/zinc/88/17/25/570881725.db2.gz FAXQOGZFTDGONX-KRWDZBQOSA-N 0 3 389.503 3.804 50 30 GHEAHN OCCC#Cc1ccc(CN2CCc3n[nH]c(-c4cccc(F)c4)c3C2)cc1 ZINC000023129055 570915648 /nfs/dbraw/zinc/91/56/48/570915648.db2.gz LHUJFMOOCXYFSG-UHFFFAOYSA-N 0 3 375.447 3.508 50 30 GHEAHN C[C@H]1CCc2sc(C(=O)N(CCN(C)C)Cc3ccc(C#N)cc3)cc2C1 ZINC000058967212 570918385 /nfs/dbraw/zinc/91/83/85/570918385.db2.gz RJVLUIJFNMNHIW-INIZCTEOSA-N 0 3 381.545 3.949 50 30 GHEAHN N#Cc1ccc(CN2CCC[C@H](C(=O)Nc3ccc(Br)cn3)C2)cc1 ZINC000047261994 570950438 /nfs/dbraw/zinc/95/04/38/570950438.db2.gz HSKUWPBTOXXTEH-INIZCTEOSA-N 0 3 399.292 3.566 50 30 GHEAHN COc1ccc(-c2nc(C#N)c(NC[C@H](c3ccc(OC)cc3)N(C)C)o2)cc1 ZINC000027793544 900347595 /nfs/dbraw/zinc/34/75/95/900347595.db2.gz IJFQXSKWBPNCFA-HXUWFJFHSA-N 0 3 392.459 3.945 50 30 GHEAHN CC(=O)C1=C(O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1c1ccccc1[N+](=O)[O-] ZINC000004476816 212064766 /nfs/dbraw/zinc/06/47/66/212064766.db2.gz HOEWXSYINAJTRI-JRUMVTRASA-N 0 3 396.443 3.848 50 30 GHEAHN CC(C)[C@@H](NCC(=O)Nc1c(C#N)cnn1-c1ccccc1)c1cccs1 ZINC000058209626 210913119 /nfs/dbraw/zinc/91/31/19/210913119.db2.gz ROAAOMOWKWTOBI-LJQANCHMSA-N 0 3 379.489 3.731 50 30 GHEAHN CCOC(=O)[C@@H](C)Sc1nc2c(c(-c3cccs3)c1C#N)CN(C)CC2 ZINC000020458516 210338793 /nfs/dbraw/zinc/33/87/93/210338793.db2.gz HDRDSMSOSCFYFX-GFCCVEGCSA-N 0 3 387.530 3.713 50 30 GHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000019808870 520659118 /nfs/dbraw/zinc/65/91/18/520659118.db2.gz JQUCROMRFPUCPX-FQEVSTJZSA-N 0 3 396.462 3.746 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000019808870 520659122 /nfs/dbraw/zinc/65/91/22/520659122.db2.gz JQUCROMRFPUCPX-FQEVSTJZSA-N 0 3 396.462 3.746 50 30 GHEAHN Cc1ccc(Cc2sc(NN=Cc3ccccc3OC(C)C)nc2O)cc1 ZINC000006009265 524668608 /nfs/dbraw/zinc/66/86/08/524668608.db2.gz DIQACYUVBFUZRX-MEGCXXLRSA-N 0 3 381.501 3.946 50 30 GHEAHN Cc1ccc(CC2SC(NN=Cc3ccccc3OC(C)C)=NC2=O)cc1 ZINC000006009265 524668614 /nfs/dbraw/zinc/66/86/14/524668614.db2.gz DIQACYUVBFUZRX-MEGCXXLRSA-N 0 3 381.501 3.946 50 30 GHEAHN C=CC[N-]C(=S)C(C(=O)c1ccccc1Br)[n+]1cccc(C)c1 ZINC000021841902 570315465 /nfs/dbraw/zinc/31/54/65/570315465.db2.gz JDCPHJBJUXDNQL-UHFFFAOYSA-O 0 3 390.326 3.759 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccs1 ZINC000005799470 570692957 /nfs/dbraw/zinc/69/29/57/570692957.db2.gz LCKBZKSAZZUESK-WOOAAIBNSA-N 0 3 398.528 3.820 50 30 GHEAHN CCN(CC)c1ccc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)c(O)c1 ZINC000015659424 570901001 /nfs/dbraw/zinc/90/10/01/570901001.db2.gz VODVJMAXABFWMF-ULJHMMPZSA-N 0 3 380.536 3.699 50 30 GHEAHN Cc1cccc(N2CCN(CCCCNC(=O)Nc3ccc(C#N)cc3)CC2)c1 ZINC000032912668 570918230 /nfs/dbraw/zinc/91/82/30/570918230.db2.gz FWMHCQNQBLFHMA-UHFFFAOYSA-N 0 3 391.519 3.591 50 30 GHEAHN C[C@@H](C#N)Oc1ccc(CNCc2ccccc2CN2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000237622742 570944478 /nfs/dbraw/zinc/94/44/78/570944478.db2.gz CTPDYSKTKRYXHO-SLFFLAALSA-N 0 3 393.531 3.876 50 30 GHEAHN CC1S/C(=N\S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O ZINC000013843657 525070013 /nfs/dbraw/zinc/07/00/13/525070013.db2.gz ISDOPGIWFLNRHI-UZMFJHSZSA-N 0 3 386.907 3.615 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1 ZINC000020171863 860506592 /nfs/dbraw/zinc/50/65/92/860506592.db2.gz ZACGFWKHPGVFLQ-SFHVURJKSA-N 0 3 384.501 3.668 50 30 GHEAHN CC(C)OC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CN(C)CC2 ZINC000019852797 210302678 /nfs/dbraw/zinc/30/26/78/210302678.db2.gz PZVSIQMMMGJUME-UHFFFAOYSA-N 0 3 387.530 3.713 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102856748 525942336 /nfs/dbraw/zinc/94/23/36/525942336.db2.gz NVBBBNDSYHWJAH-YDJIHCHBSA-N 0 3 396.462 3.508 50 30 GHEAHN CC(C)[C@@H](N[C@H](C)C(=O)Nc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2 ZINC000011092941 570518986 /nfs/dbraw/zinc/51/89/86/570518986.db2.gz XERUHGKXFTXUJQ-QVKFZJNVSA-N 0 3 379.460 3.643 50 30 GHEAHN CC(C)CN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000005444147 570947530 /nfs/dbraw/zinc/94/75/30/570947530.db2.gz NFGMZIFGYGHBEY-SFHVURJKSA-N 0 3 380.400 3.829 50 30 GHEAHN C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CNC[C@@H]1CCCO1 ZINC000014881262 919345524 /nfs/dbraw/zinc/34/55/24/919345524.db2.gz INCAPCTZVVGDOF-INIZCTEOSA-N 0 3 392.883 3.652 50 30 GHEAHN N#Cc1ccsc1NC(=O)CCN1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000021473103 210382055 /nfs/dbraw/zinc/38/20/55/210382055.db2.gz GURIPEFAJWPXCM-INIZCTEOSA-N 0 3 383.473 3.557 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccs1 ZINC000020135405 520659932 /nfs/dbraw/zinc/65/99/32/520659932.db2.gz XIELXDZRBKXPID-MRXNPFEDSA-N 0 3 390.530 3.730 50 30 GHEAHN N#Cc1ccc(N2CCCN(C[C@H](O)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000051371295 570250392 /nfs/dbraw/zinc/25/03/92/570250392.db2.gz ZTGOXWKHMOLPIG-FQEVSTJZSA-N 0 3 389.421 3.823 50 30 GHEAHN COc1ccc2cc([C@H](CN)OC(=O)C[C@@H]3O[C@H]3c3ccccc3)ccc2c1 ZINC000043328791 570321532 /nfs/dbraw/zinc/32/15/32/570321532.db2.gz LSYNRDCDOCFTBV-FUDKSRODSA-N 0 3 377.440 3.922 50 30 GHEAHN COc1ccc(/C=N/N=C2/SC(C)C(=O)N2c2ccc(C)cc2)c(OC)c1 ZINC000004754978 570403175 /nfs/dbraw/zinc/40/31/75/570403175.db2.gz CCSHTNKUOINPQD-PYQFKKROSA-N 0 3 383.473 3.871 50 30 GHEAHN CCN1CCN([C@H](C)CNc2oc(-c3cccc4ccccc43)nc2C#N)CC1 ZINC000170623789 570881699 /nfs/dbraw/zinc/88/16/99/570881699.db2.gz FAXQOGZFTDGONX-QGZVFWFLSA-N 0 3 389.503 3.804 50 30 GHEAHN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019208998 570959928 /nfs/dbraw/zinc/95/99/28/570959928.db2.gz RGVWNEAJUQIXCZ-FQEVSTJZSA-N 0 3 396.462 3.664 50 30 GHEAHN N#Cc1ccc(CN2CCCN(CCC(=O)Nc3ccccc3Cl)CC2)cc1 ZINC000025934035 571002224 /nfs/dbraw/zinc/00/22/24/571002224.db2.gz RYEMDVWLHIQWIE-UHFFFAOYSA-N 0 3 396.922 3.748 50 30 GHEAHN COC(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1 ZINC000004275310 571040617 /nfs/dbraw/zinc/04/06/17/571040617.db2.gz JVYOHXGUVAJRSZ-UHFFFAOYSA-N 0 3 397.500 3.818 50 30 GHEAHN COc1ccc([C@@H](CNc2oc(-c3ccccc3)nc2C#N)N(C)C)cc1OC ZINC000027990762 900355446 /nfs/dbraw/zinc/35/54/46/900355446.db2.gz AYUCGTXBMLAADC-GOSISDBHSA-N 0 3 392.459 3.945 50 30 GHEAHN C[C@@H](OC(=O)c1ccc(CN2CCCCC2)cc1)C(=O)Nc1ccccc1C#N ZINC000008546722 209784414 /nfs/dbraw/zinc/78/44/14/209784414.db2.gz ORKCUXHBNLQQDU-QGZVFWFLSA-N 0 3 391.471 3.728 50 30 GHEAHN N#Cc1ccccc1-c1ccc(CN2C[C@H]3CC[C@@H](C2)C(=O)N3CC2CC2)o1 ZINC000095366586 211225942 /nfs/dbraw/zinc/22/59/42/211225942.db2.gz NSHLIFKIMLEQFS-RBUKOAKNSA-N 0 3 375.472 3.651 50 30 GHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C[C@H](O)c4cccc(O)c4)[C@H]3C[C@@H]12 ZINC000036367775 518661123 /nfs/dbraw/zinc/66/11/23/518661123.db2.gz VUCLZXQOYVRHRE-HFAAFMBOSA-N 0 3 399.531 3.672 50 30 biogenic GHEAHN CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C=[NH+]CCCN(CC)CC ZINC000100163173 570312765 /nfs/dbraw/zinc/31/27/65/570312765.db2.gz FIWNBYWYRPREGG-JCMHNJIXSA-N 0 3 399.564 3.879 50 30 GHEAHN CC(C)[C@H](N[C@@H](C)C(=O)Nc1ccccc1C#N)c1ccc2c(c1)OCCO2 ZINC000011092786 570519055 /nfs/dbraw/zinc/51/90/55/570519055.db2.gz DRPXGGHMOHKAEJ-BTYIYWSLSA-N 0 3 379.460 3.643 50 30 GHEAHN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000005409105 570586354 /nfs/dbraw/zinc/58/63/54/570586354.db2.gz RHJNWNYWTJAAOJ-YDJIHCHBSA-N 0 3 396.462 3.508 50 30 GHEAHN C=CCc1ccccc1OC[C@H](O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000252458426 570959759 /nfs/dbraw/zinc/95/97/59/570959759.db2.gz HEQKAKOOQUIYHP-RTWAWAEBSA-N 0 3 395.499 3.763 50 30 GHEAHN COC(=O)c1c2c(sc1NC(=O)c1ccc(C#N)cc1)C(C)(C)NC(C)(C)C2 ZINC000004275273 571040794 /nfs/dbraw/zinc/04/07/94/571040794.db2.gz CKXRLXULKNCXCU-UHFFFAOYSA-N 0 3 397.500 3.818 50 30 GHEAHN C=CCOc1ccc(CN(C)C[C@@H](O)COc2ccc(CCC(C)=O)cc2)cc1 ZINC000005859312 209142844 /nfs/dbraw/zinc/14/28/44/209142844.db2.gz AERZPGPMSZKQKX-JOCHJYFZSA-N 0 3 397.515 3.645 50 30 GHEAHN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019925614 525789797 /nfs/dbraw/zinc/78/97/97/525789797.db2.gz GEHCJYYGLKHYBD-HXUWFJFHSA-N 0 3 378.472 3.525 50 30 GHEAHN CCOC(=O)c1cnn(-c2cccc(NC(=O)C34CCCN3CCC4)c2)c1C ZINC000328593683 528310494 /nfs/dbraw/zinc/31/04/94/528310494.db2.gz WXPHMXYHKDFRRB-UHFFFAOYSA-N 0 3 382.464 3.574 50 30 GHEAHN CSc1ccccc1NC(=O)CCN1CCCN(c2ccccc2C#N)CC1 ZINC000048374304 570247231 /nfs/dbraw/zinc/24/72/31/570247231.db2.gz BTNDCKCNEAEAEQ-UHFFFAOYSA-N 0 3 394.544 3.821 50 30 GHEAHN Cc1cccc(NC(=O)c2ccc(CN3[C@@H]4CC[C@H]3C[C@@H](O)C4)cc2)c1C#N ZINC000102666838 570380316 /nfs/dbraw/zinc/38/03/16/570380316.db2.gz VBIOCCXAIWMUNG-PMOLBWCYSA-N 0 3 375.472 3.607 50 30 GHEAHN CC1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O ZINC000100975553 570784414 /nfs/dbraw/zinc/78/44/14/570784414.db2.gz ISDOPGIWFLNRHI-UYSITSMJSA-N 0 3 386.907 3.615 50 30 GHEAHN COc1ccc([C@H](CNc2oc(-c3ccccc3)nc2C#N)N(C)C)cc1OC ZINC000027990768 900355431 /nfs/dbraw/zinc/35/54/31/900355431.db2.gz AYUCGTXBMLAADC-SFHVURJKSA-N 0 3 392.459 3.945 50 30 GHEAHN CCOC(=O)[C@H](C)Sc1nc2c(c(-c3cccs3)c1C#N)CN(C)CC2 ZINC000020458519 210338302 /nfs/dbraw/zinc/33/83/02/210338302.db2.gz HDRDSMSOSCFYFX-LBPRGKRZSA-N 0 3 387.530 3.713 50 30 GHEAHN C=CCN1C[C@@H](C(=O)NCCc2ccc(OC)cc2)CC[C@@H]1c1ccccc1 ZINC000037546668 518871321 /nfs/dbraw/zinc/87/13/21/518871321.db2.gz ZXBBCBLJKWHHFA-JTHBVZDNSA-N 0 3 378.516 3.993 50 30 GHEAHN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCCC2)cc1 ZINC000010329274 518941380 /nfs/dbraw/zinc/94/13/80/518941380.db2.gz OVYUQXAZEDJHTG-UHFFFAOYSA-N 0 3 377.488 3.841 50 30 GHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000005564219 520653780 /nfs/dbraw/zinc/65/37/80/520653780.db2.gz ZNVVRZUNMNJKBP-YDJIHCHBSA-N 0 3 396.462 3.589 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000005564219 520653784 /nfs/dbraw/zinc/65/37/84/520653784.db2.gz ZNVVRZUNMNJKBP-YDJIHCHBSA-N 0 3 396.462 3.589 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1 ZINC000004312155 526023009 /nfs/dbraw/zinc/02/30/09/526023009.db2.gz NTORBLXJHPKBAW-GOSISDBHSA-N 0 3 384.501 3.587 50 30 GHEAHN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N(C)Cc1ccco1)C2 ZINC000014749958 570245489 /nfs/dbraw/zinc/24/54/89/570245489.db2.gz HWVPCARGCCTDTH-SFHVURJKSA-N 0 3 396.535 3.668 50 30 GHEAHN CCCCN(CCCC)c1nc2ccccc2nc1C(C#N)C(=O)OCCOC ZINC000004950119 570379805 /nfs/dbraw/zinc/37/98/05/570379805.db2.gz RXLSGULDKCXUHM-KRWDZBQOSA-N 0 3 398.507 3.833 50 30 GHEAHN CC1S/C(=N\S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O ZINC000013843655 525620923 /nfs/dbraw/zinc/62/09/23/525620923.db2.gz ISDOPGIWFLNRHI-HXPJWWMGSA-N 0 3 386.907 3.615 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000005446277 525943274 /nfs/dbraw/zinc/94/32/74/525943274.db2.gz RMINPJJNSOXGHQ-JBCNATCCSA-N 0 3 392.499 3.677 50 30 GHEAHN COc1ccc(-n2ccnc2SCC(=O)C(C#N)c2nc(C)cs2)cc1 ZINC000023138936 570346047 /nfs/dbraw/zinc/34/60/47/570346047.db2.gz SIVOXPRYVMCYER-OAHLLOKOSA-N 0 3 384.486 3.614 50 30 GHEAHN C=CCOC[C@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cc(C)ccc1C ZINC000036103944 570540984 /nfs/dbraw/zinc/54/09/84/570540984.db2.gz ACQBMMGIAUZXOE-OAQYLSRUSA-N 0 3 383.488 3.598 50 30 GHEAHN CC1(C)Cc2c(C#N)c(NC(=O)c3ccc4c(c3)OCO4)sc2C(C)(C)N1 ZINC000009176050 209250736 /nfs/dbraw/zinc/25/07/36/209250736.db2.gz JQMZOJRNZHZENY-UHFFFAOYSA-N 0 3 383.473 3.760 50 30 GHEAHN Cc1ccccc1C[C@@]1(CO)CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000012715557 209163484 /nfs/dbraw/zinc/16/34/84/209163484.db2.gz UOUHPWBPTRVDLO-SANMLTNESA-N 0 3 391.555 3.935 50 30 GHEAHN CC(C)[C@@H]1CN(Cc2ccc(-c3ccccc3C#N)o2)C[C@H]1NC(=O)N(C)C ZINC000095504575 211254392 /nfs/dbraw/zinc/25/43/92/211254392.db2.gz HQOZRXZGEBWALA-VQTJNVASSA-N 0 3 380.492 3.546 50 30 GHEAHN C=CCN1C[C@@H](C(=O)NCCc2ccc(OC)cc2)CC[C@H]1c1ccccc1 ZINC000037546670 518870170 /nfs/dbraw/zinc/87/01/70/518870170.db2.gz ZXBBCBLJKWHHFA-GMAHTHKFSA-N 0 3 378.516 3.993 50 30 GHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000019808873 520661128 /nfs/dbraw/zinc/66/11/28/520661128.db2.gz JQUCROMRFPUCPX-HXUWFJFHSA-N 0 3 396.462 3.746 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000019808873 520661136 /nfs/dbraw/zinc/66/11/36/520661136.db2.gz JQUCROMRFPUCPX-HXUWFJFHSA-N 0 3 396.462 3.746 50 30 GHEAHN O=C(OCC#Cc1ccccc1)C1CCN(c2cc(Cl)ccc2Cl)C1=O ZINC000095373432 526415680 /nfs/dbraw/zinc/41/56/80/526415680.db2.gz MMKCDIGKDNYFIX-INIZCTEOSA-N 0 3 388.250 3.941 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000006812952 570494901 /nfs/dbraw/zinc/49/49/01/570494901.db2.gz RSFZDEFNCMNIFX-FQEVSTJZSA-N 0 3 396.462 3.664 50 30 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CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000017730069 520660959 /nfs/dbraw/zinc/66/09/59/520660959.db2.gz HPVYRRYLMILQMD-FQEVSTJZSA-N 0 3 378.472 3.607 50 30 GHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000019883476 524054943 /nfs/dbraw/zinc/05/49/43/524054943.db2.gz PYVPESKBCMFLBU-LJQANCHMSA-N 0 3 398.890 3.870 50 30 GHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccc5c(c4)OCO5)[C@H]3C[C@@H]12 ZINC000004025893 570904049 /nfs/dbraw/zinc/90/40/49/570904049.db2.gz SGMJXGDUGJLFPJ-YAZLOMEPSA-N 0 3 383.488 3.819 50 30 biogenic GHEAHN CCOc1ccc(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)cc1OCC ZINC000047010960 570938287 /nfs/dbraw/zinc/93/82/87/570938287.db2.gz CUTLNNZXHMIKJY-UHFFFAOYSA-N 0 3 395.503 3.560 50 30 GHEAHN N#Cc1ccc(CN2CCC(C(=O)Nc3ccc(Br)cn3)CC2)cc1 ZINC000047262042 570950455 /nfs/dbraw/zinc/95/04/55/570950455.db2.gz PHFZEYXEPHIUBE-UHFFFAOYSA-N 0 3 399.292 3.566 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C)cc1 ZINC000020171832 860506702 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COc1ccc(/C=N/N=C2\SC(C)C(=O)N2c2ccc(C)cc2)c(OC)c1 ZINC000013551976 523442336 /nfs/dbraw/zinc/44/23/36/523442336.db2.gz CCSHTNKUOINPQD-LZKUZYFISA-N 0 3 383.473 3.871 50 30 GHEAHN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019882840 525984260 /nfs/dbraw/zinc/98/42/60/525984260.db2.gz ZHBVCQGHXASITQ-SFHVURJKSA-N 0 3 384.501 3.587 50 30 GHEAHN O=C(OCC#Cc1ccccc1)C1CCN(c2cc(Cl)ccc2Cl)C1=O ZINC000095373431 526415387 /nfs/dbraw/zinc/41/53/87/526415387.db2.gz MMKCDIGKDNYFIX-MRXNPFEDSA-N 0 3 388.250 3.941 50 30 GHEAHN Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1-c1ccc(Cl)c(C(F)(F)F)c1 ZINC000005009265 570395096 /nfs/dbraw/zinc/39/50/96/570395096.db2.gz JCZVMRMRHFACRT-UHFFFAOYSA-N 0 3 392.768 3.952 50 30 GHEAHN Nc1nc(=O)c2c([nH]1)NC1=C(C(=O)c3ccccc31)C2c1cccc2ccccc21 ZINC000004384811 570725544 /nfs/dbraw/zinc/72/55/44/570725544.db2.gz REFRXJLVZLYWFD-KRWDZBQOSA-N 0 3 392.418 3.670 50 30 GHEAHN COc1cccc(CN(C)CCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 ZINC000011184545 221112331 /nfs/dbraw/zinc/11/23/31/221112331.db2.gz HLQUINMXLCQQJJ-UHFFFAOYSA-N 0 3 383.517 3.968 50 30 GHEAHN C=C(C)CN(CC)Cc1ccc(C(=O)NCC2C3CC4CC(C3)CC2C4)c(=O)[nH]1 ZINC000014995581 518599918 /nfs/dbraw/zinc/59/99/18/518599918.db2.gz RJKORZYNKZZOPA-UHFFFAOYSA-N 0 3 397.563 3.575 50 30 GHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 ZINC000019794452 520657413 /nfs/dbraw/zinc/65/74/13/520657413.db2.gz ACTLPFXHNDIRFW-OAQYLSRUSA-N 0 3 392.499 3.915 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 ZINC000019794452 520657421 /nfs/dbraw/zinc/65/74/21/520657421.db2.gz ACTLPFXHNDIRFW-OAQYLSRUSA-N 0 3 392.499 3.915 50 30 GHEAHN C=CCN1CC2(CCC1=O)CCN(Cc1cnc(-c3ccccc3)nc1)CC2 ZINC000091595671 570983984 /nfs/dbraw/zinc/98/39/84/570983984.db2.gz JQCTWLMSDHZAGA-UHFFFAOYSA-N 0 3 376.504 3.534 50 30 GHEAHN N#Cc1cccc(CN2CCC3(CC2)C[C@@H](Cc2nc(C4CC4)no2)CCO3)c1 ZINC000257193723 838976426 /nfs/dbraw/zinc/97/64/26/838976426.db2.gz RZKBGTOUMHWDRZ-QGZVFWFLSA-N 0 3 392.503 3.823 50 30 GHEAHN Cc1ccccc1C[C@]1(CO)CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000012715560 212098387 /nfs/dbraw/zinc/09/83/87/212098387.db2.gz UOUHPWBPTRVDLO-AREMUKBSSA-N 0 3 391.555 3.935 50 30 GHEAHN COc1ccc(Nc2nc(NCCN(C)C)c3c(c2C#N)CC(C)(C)OC3)cc1 ZINC000008992286 221067746 /nfs/dbraw/zinc/06/77/46/221067746.db2.gz JQGUSIUQLKPFAG-UHFFFAOYSA-N 0 3 395.507 3.530 50 30 GHEAHN N#Cc1cccc(-c2nc(-c3ccc4c(c3)nnn4CCN3CCCCC3)no2)c1 ZINC000065255017 222117418 /nfs/dbraw/zinc/11/74/18/222117418.db2.gz ILVGHZWGJXOASD-UHFFFAOYSA-N 0 3 399.458 3.506 50 30 GHEAHN Cc1c([C@@H](C)NCc2ccc(C#CCCO)cc2)cnn1-c1cccc(F)c1 ZINC000012195259 570235349 /nfs/dbraw/zinc/23/53/49/570235349.db2.gz QCJVTWHWDBYBRX-QGZVFWFLSA-N 0 3 377.463 3.905 50 30 GHEAHN COc1ccc2cc([C@H](CN)OC(=O)C[C@H]3O[C@H]3c3ccccc3)ccc2c1 ZINC000043328788 570321442 /nfs/dbraw/zinc/32/14/42/570321442.db2.gz LSYNRDCDOCFTBV-GIWBLDEGSA-N 0 3 377.440 3.922 50 30 GHEAHN COc1ccc(/C(C)=N/OC(=O)c2ccc([N+](=O)[O-])cc2)cc1CN1CCCC1 ZINC000012339737 570645142 /nfs/dbraw/zinc/64/51/42/570645142.db2.gz AJLBMOHRWZUQIT-PXLXIMEGSA-N 0 3 397.431 3.780 50 30 GHEAHN CC1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000100975165 570784316 /nfs/dbraw/zinc/78/43/16/570784316.db2.gz FRTOGEQNVZUISY-YFUPBZDXSA-N 0 3 380.878 3.553 50 30 GHEAHN COc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccc(OC)cc3)N(C)C)o2)cc1 ZINC000027793547 900347695 /nfs/dbraw/zinc/34/76/95/900347695.db2.gz IJFQXSKWBPNCFA-FQEVSTJZSA-N 0 3 392.459 3.945 50 30 GHEAHN C[C@H](C#N)Oc1ccc(CNCc2ccccc2CN2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000408512835 231048242 /nfs/dbraw/zinc/04/82/42/231048242.db2.gz CTPDYSKTKRYXHO-VAMGGRTRSA-N 0 3 393.531 3.876 50 30 GHEAHN COc1ccc(CCN2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)cc1 ZINC000089442286 136175451 /nfs/dbraw/zinc/17/54/51/136175451.db2.gz YESJOYIHXRMQBW-UHFFFAOYSA-N 0 3 389.421 3.950 50 30 GHEAHN CN(CCOc1ccccc1C#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000095954495 222364582 /nfs/dbraw/zinc/36/45/82/222364582.db2.gz JCOGFZTXCVNGBR-PKOBYXMFSA-N 0 3 377.271 3.834 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)o1 ZINC000020281363 520656553 /nfs/dbraw/zinc/65/65/53/520656553.db2.gz RIIFCLHEMWCANI-HXUWFJFHSA-N 0 3 396.487 3.817 50 30 GHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000005576768 570659374 /nfs/dbraw/zinc/65/93/74/570659374.db2.gz TWDRJPSIGWDSKC-LFVOPCPISA-N 0 3 398.890 3.713 50 30 GHEAHN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019209001 570960082 /nfs/dbraw/zinc/96/00/82/570960082.db2.gz RGVWNEAJUQIXCZ-HXUWFJFHSA-N 0 3 396.462 3.664 50 30 GHEAHN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000019880458 519839445 /nfs/dbraw/zinc/83/94/45/519839445.db2.gz ZXLASMGAMDNLNY-OAQYLSRUSA-N 0 3 392.499 3.950 50 30 GHEAHN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c1 ZINC000018043575 526257934 /nfs/dbraw/zinc/25/79/34/526257934.db2.gz AVMXACKOOQMPBZ-NRFANRHFSA-N 0 3 392.499 3.833 50 30 GHEAHN C=CCOc1ccccc1[C@@H]1C[C@H]2CN(Cc3cccnc3)C(=O)[C@]23CCCN13 ZINC000011938314 570234345 /nfs/dbraw/zinc/23/43/45/570234345.db2.gz KJAXNWHOMBCLLB-PTLVVNQVSA-N 0 3 389.499 3.584 50 30 GHEAHN C=CCn1cc(CN2CC[C@]3(C2)CCCN(CC2CCCCC2)C3=O)c(C)n1 ZINC000012315271 212096034 /nfs/dbraw/zinc/09/60/34/212096034.db2.gz YJBIJLFLCUSKSX-QHCPKHFHSA-N 0 3 384.568 3.772 50 30 GHEAHN CCOc1ccc(NC(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)cc1C#N ZINC000096150856 222390965 /nfs/dbraw/zinc/39/09/65/222390965.db2.gz HIWTVFKPNKOUOI-HXUWFJFHSA-N 0 3 378.476 3.695 50 30 GHEAHN COc1cc(Cl)c(C)cc1NC(=O)C(C#N)C(=O)c1ccc(F)c(F)c1 ZINC000103504276 522514145 /nfs/dbraw/zinc/51/41/45/522514145.db2.gz OPXSVXMQRKFXBF-NSHDSACASA-N 0 3 378.762 3.896 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1 ZINC000017137875 526020919 /nfs/dbraw/zinc/02/09/19/526020919.db2.gz ICRMOAWHNBFFLD-HXUWFJFHSA-N 0 3 378.472 3.525 50 30 GHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@@H](O)c4cccc(O)c4)[C@H]3C[C@@H]12 ZINC000004026042 570903900 /nfs/dbraw/zinc/90/39/00/570903900.db2.gz VUCLZXQOYVRHRE-YPFPNKMGSA-N 0 3 399.531 3.672 50 30 biogenic GHEAHN N#Cc1sc2nc3ccccc3n2c1N=CN1CCN(c2ccccc2)CC1 ZINC000252619127 571022166 /nfs/dbraw/zinc/02/21/66/571022166.db2.gz LMXGEROTLMMFAA-UHFFFAOYSA-N 0 3 386.484 3.903 50 30 GHEAHN CN(Cc1cccc(C#N)c1)C(=O)NC[C@H]1CCCN(Cc2ccccc2)C1 ZINC000058265005 222046740 /nfs/dbraw/zinc/04/67/40/222046740.db2.gz XRVJOQDMGKSSFM-JOCHJYFZSA-N 0 3 376.504 3.612 50 30 GHEAHN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1[N+](=O)[O-] ZINC000100562249 520504576 /nfs/dbraw/zinc/50/45/76/520504576.db2.gz COUUWJKUAUDZSD-GOSISDBHSA-N 0 3 390.395 3.726 50 30 GHEAHN N#Cc1ccc(OCCN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 ZINC000015524114 221336807 /nfs/dbraw/zinc/33/68/07/221336807.db2.gz NCNUFZPAHNYBIO-UHFFFAOYSA-N 0 3 390.409 3.563 50 30 GHEAHN CC(C)(C)NC1=Nc2ncccc2NC12CCN(C(=O)c1ccsc1)CC2 ZINC000096309749 518550015 /nfs/dbraw/zinc/55/00/15/518550015.db2.gz WPMSMQWCQGPTHB-UHFFFAOYSA-N 0 3 383.521 3.853 50 30 biogenic GHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 ZINC000019794451 520657272 /nfs/dbraw/zinc/65/72/72/520657272.db2.gz ACTLPFXHNDIRFW-NRFANRHFSA-N 0 3 392.499 3.915 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 ZINC000019794451 520657281 /nfs/dbraw/zinc/65/72/81/520657281.db2.gz ACTLPFXHNDIRFW-NRFANRHFSA-N 0 3 392.499 3.915 50 30 GHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1 ZINC000020065862 520661208 /nfs/dbraw/zinc/66/12/08/520661208.db2.gz WJIAUISHCRKEOF-OAQYLSRUSA-N 0 3 392.499 3.915 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1 ZINC000020065862 520661212 /nfs/dbraw/zinc/66/12/12/520661212.db2.gz WJIAUISHCRKEOF-OAQYLSRUSA-N 0 3 392.499 3.915 50 30 GHEAHN COc1cc(Cl)c(C)cc1NC(=O)C(C#N)C(=O)c1ccc(F)c(F)c1 ZINC000103504279 522517177 /nfs/dbraw/zinc/51/71/77/522517177.db2.gz OPXSVXMQRKFXBF-LLVKDONJSA-N 0 3 378.762 3.896 50 30 GHEAHN Cc1ccc(Cc2sc(NN=Cc3ccccc3OC(C)C)nc2O)cc1 ZINC000006502040 524686823 /nfs/dbraw/zinc/68/68/23/524686823.db2.gz DIQACYUVBFUZRX-PPRFWAEMSA-N 0 3 381.501 3.946 50 30 GHEAHN Cc1ccc(CC2SC(NN=Cc3ccccc3OC(C)C)=NC2=O)cc1 ZINC000006502040 524686832 /nfs/dbraw/zinc/68/68/32/524686832.db2.gz DIQACYUVBFUZRX-PPRFWAEMSA-N 0 3 381.501 3.946 50 30 GHEAHN CN(CCOc1ccccc1C#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000252511658 570981476 /nfs/dbraw/zinc/98/14/76/570981476.db2.gz JCOGFZTXCVNGBR-MJGOQNOKSA-N 0 3 377.271 3.834 50 30 GHEAHN N#Cc1cccc(CN2CCC3(CC2)C[C@H](Cc2nc(C4CC4)no2)CCO3)c1 ZINC000257193721 838976270 /nfs/dbraw/zinc/97/62/70/838976270.db2.gz RZKBGTOUMHWDRZ-KRWDZBQOSA-N 0 3 392.503 3.823 50 30 GHEAHN N#Cc1ccc(N2CCCN(C[C@@H](O)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000051371293 222005955 /nfs/dbraw/zinc/00/59/55/222005955.db2.gz ZTGOXWKHMOLPIG-HXUWFJFHSA-N 0 3 389.421 3.823 50 30 GHEAHN CN(Cc1cccc(C#N)c1)C(=O)NC[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000058265004 222046727 /nfs/dbraw/zinc/04/67/27/222046727.db2.gz XRVJOQDMGKSSFM-QFIPXVFZSA-N 0 3 376.504 3.612 50 30 GHEAHN C=CCN(CC=C)[C@H](CNc1ccc2nnc(-c3ccccc3)n2n1)C(C)C ZINC000059577627 518772314 /nfs/dbraw/zinc/77/23/14/518772314.db2.gz WLSMVBASAWMBJW-LJQANCHMSA-N 0 3 376.508 3.902 50 30 GHEAHN CC1S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000018141300 525620999 /nfs/dbraw/zinc/62/09/99/525620999.db2.gz FRTOGEQNVZUISY-QHKYSRAXSA-N 0 3 380.878 3.553 50 30 GHEAHN OCCC#Cc1ccc(CN2CCC(CO)(Cc3ccccc3Cl)CC2)cc1 ZINC000014977223 527529779 /nfs/dbraw/zinc/52/97/79/527529779.db2.gz BQQBISBTJGPAHJ-UHFFFAOYSA-N 0 3 397.946 3.891 50 30 GHEAHN COc1ccc(N[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)cc1 ZINC000012449522 570237644 /nfs/dbraw/zinc/23/76/44/570237644.db2.gz PQESDQHHXWJEPL-QFIPXVFZSA-N 0 3 378.516 3.894 50 30 GHEAHN CC1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O ZINC000100975550 570784378 /nfs/dbraw/zinc/78/43/78/570784378.db2.gz ISDOPGIWFLNRHI-LAZURVMCSA-N 0 3 386.907 3.615 50 30 GHEAHN C=CCCO[C@H](C)C(=O)Nc1ccc(N2CCN(C(C)C)CC2)cc1OCC ZINC000170606061 570863853 /nfs/dbraw/zinc/86/38/53/570863853.db2.gz PSNWBZFCTAYDLJ-GOSISDBHSA-N 0 3 389.540 3.535 50 30 GHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000019208991 570960051 /nfs/dbraw/zinc/96/00/51/570960051.db2.gz WTYVRTKCUQQCAS-NRFANRHFSA-N 0 3 392.499 3.833 50 30 GHEAHN CCN1CCN(c2ccc(/N=C/c3cc(OC)c(OC)c(OC)c3)cc2)CC1 ZINC000004739533 570998373 /nfs/dbraw/zinc/99/83/73/570998373.db2.gz BWEGOSKKBAQZND-XQNSMLJCSA-N 0 3 383.492 3.605 50 30 GHEAHN C=CCc1cc(CN2CCC([C@@H](O)c3nccn3C)CC2)ccc1OC(C)C ZINC000820505586 862027870 /nfs/dbraw/zinc/02/78/70/862027870.db2.gz DHMHRINMPNYSPQ-JOCHJYFZSA-N 0 3 383.536 3.881 50 30 GHEAHN CN(C)CCOc1ccccc1-c1ccc(C(=O)N2CCC[C@H](C#N)C2)cc1 ZINC000426403547 231215150 /nfs/dbraw/zinc/21/51/50/231215150.db2.gz QWMHJJYEOUCYAH-GOSISDBHSA-N 0 3 377.488 3.670 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccs1 ZINC000006785340 520655108 /nfs/dbraw/zinc/65/51/08/520655108.db2.gz ZDZHYWQQOFFBDE-UYTDBDHRSA-N 0 3 390.530 3.573 50 30 GHEAHN CN1CCN(c2ccccc2C=[NH+][N-]c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000033365243 523928231 /nfs/dbraw/zinc/92/82/31/523928231.db2.gz PAHWVFGCXFVQTO-MYKKPKGFSA-N 0 3 397.832 3.952 50 30 GHEAHN N#Cc1ccsc1NC(=O)CCN1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000023330070 570311357 /nfs/dbraw/zinc/31/13/57/570311357.db2.gz GYQUXEDVNQGFMJ-KRWDZBQOSA-N 0 3 397.500 3.947 50 30 GHEAHN Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1-c1ccc(OCc2ccccc2)cc1 ZINC000005009291 570395019 /nfs/dbraw/zinc/39/50/19/570395019.db2.gz WBJHMPQNVSMJJL-UHFFFAOYSA-N 0 3 396.450 3.859 50 30 GHEAHN OCCN(CC#CC[C@@](O)(c1ccccc1)C1CCCC1)CCc1ccccc1 ZINC000001817754 570436206 /nfs/dbraw/zinc/43/62/06/570436206.db2.gz CNQUSGVDECGRSM-AREMUKBSSA-N 0 3 391.555 3.995 50 30 GHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cccc(C)c1 ZINC000032776984 570799465 /nfs/dbraw/zinc/79/94/65/570799465.db2.gz RZMWEALPQWRODC-UHFFFAOYSA-N 0 3 399.564 3.532 50 30 GHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@H](O)c4cccc(O)c4)[C@H]3C[C@@H]12 ZINC000004026041 570903966 /nfs/dbraw/zinc/90/39/66/570903966.db2.gz VUCLZXQOYVRHRE-NEZQKAMOSA-N 0 3 399.531 3.672 50 30 biogenic GHEAHN OCC#Cc1ccc(CN2CC[C@]3(C2)CCCN(Cc2ccc(F)cc2)C3)s1 ZINC000020203103 212106155 /nfs/dbraw/zinc/10/61/55/212106155.db2.gz MXYGCKDNXIBMTQ-HSZRJFAPSA-N 0 3 398.547 3.719 50 30 GHEAHN CCN(CC)CCOC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2C)c1 ZINC000328591580 212082466 /nfs/dbraw/zinc/08/24/66/212082466.db2.gz VIWDMXGIDSTBMG-UHFFFAOYSA-N 0 3 379.460 3.618 50 30 GHEAHN C#Cc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1 ZINC000012574861 518359691 /nfs/dbraw/zinc/35/96/91/518359691.db2.gz HXUVKTHRSXPFGI-UHFFFAOYSA-N 0 3 388.511 3.947 50 30 GHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(C(=O)OCC)CC4)[C@H]3C[C@@H]12 ZINC000012659914 518660530 /nfs/dbraw/zinc/66/05/30/518660530.db2.gz DMLONNLDGVEKRB-WNPAHNIUSA-N 0 3 389.536 3.576 50 30 biogenic GHEAHN CN(C)c1ccc(-n2cc(O)c(-c3nc(-c4ccccc4)cs3)c2N)cc1 ZINC000013728020 522220059 /nfs/dbraw/zinc/22/00/59/522220059.db2.gz XNUGOUVJJRITKE-UHFFFAOYSA-N 0 3 376.485 3.593 50 30 GHEAHN Cc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000018165975 525984850 /nfs/dbraw/zinc/98/48/50/525984850.db2.gz CPJNYUICFVMMPT-FQEVSTJZSA-N 0 3 396.487 3.735 50 30 GHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccs1 ZINC000020191190 570246423 /nfs/dbraw/zinc/24/64/23/570246423.db2.gz NBTWJVFUDIEENG-LJQANCHMSA-N 0 3 398.528 3.977 50 30 GHEAHN C=CCc1cc(CN(C)Cc2ccc(N3CCOCC3)cc2)c(O)c(OC)c1 ZINC000012536531 570836379 /nfs/dbraw/zinc/83/63/79/570836379.db2.gz YGBKECBMWVTGOK-UHFFFAOYSA-N 0 3 382.504 3.598 50 30 GHEAHN C=CCc1cc(C[N@H+](C)Cc2ccc(N3CCOCC3)cc2)c([O-])c(OC)c1 ZINC000012536531 570836382 /nfs/dbraw/zinc/83/63/82/570836382.db2.gz YGBKECBMWVTGOK-UHFFFAOYSA-N 0 3 382.504 3.598 50 30 GHEAHN C=CCc1cc(C[N@@H+](C)Cc2ccc(N3CCOCC3)cc2)c([O-])c(OC)c1 ZINC000012536531 570836385 /nfs/dbraw/zinc/83/63/85/570836385.db2.gz YGBKECBMWVTGOK-UHFFFAOYSA-N 0 3 382.504 3.598 50 30 GHEAHN N#Cc1ccc(CN2CCC[C@@H](C(=O)Nc3ccc(Br)cn3)C2)cc1 ZINC000047261995 570950684 /nfs/dbraw/zinc/95/06/84/570950684.db2.gz HSKUWPBTOXXTEH-MRXNPFEDSA-N 0 3 399.292 3.566 50 30 GHEAHN