smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CCC(=O)Nc1sccc1C#N)C[C@H]1COc2ccccc2O1 ZINC000031183528 204915276 /nfs/dbraw/zinc/91/52/76/204915276.db2.gz LWYBQGPNOROVKQ-AWEZNQCLSA-N 0 3 357.435 2.720 50 30 FFEAHN C[C@@H](C(=O)N1CCC(C)CC1)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000040025412 205050487 /nfs/dbraw/zinc/05/04/87/205050487.db2.gz VNYPDXUYICXNLE-IBGZPJMESA-N 0 3 368.525 2.713 50 30 FFEAHN N#Cc1cc2c(ccn(CCN3CCC[C@@H](c4ccccc4)C3)c2=O)nc1O ZINC000067675949 205381632 /nfs/dbraw/zinc/38/16/32/205381632.db2.gz FXWXQCPMWIWVRU-QGZVFWFLSA-N 0 3 374.444 2.853 50 30 FFEAHN C=CCNC(=O)CN[C@H](Cc1ccc(OC)cc1)c1ccc(OC)cc1 ZINC000016695464 507103320 /nfs/dbraw/zinc/10/33/20/507103320.db2.gz CBCJJCWHJSLCIM-HXUWFJFHSA-N 0 3 354.450 2.879 50 30 FFEAHN CC(C)CN1CC2(CC1=O)CCN(Cc1ccc(C#CCO)cc1)CC2 ZINC000091793077 508013706 /nfs/dbraw/zinc/01/37/06/508013706.db2.gz BIRNITXDENVYTA-UHFFFAOYSA-N 0 3 354.494 2.501 50 30 FFEAHN N#Cc1ccc(-c2ccc(C(=O)NCCN3CCCC[C@H]3CO)cc2)cc1 ZINC000426734156 514028163 /nfs/dbraw/zinc/02/81/63/514028163.db2.gz SKHDZIWCNAIJAR-NRFANRHFSA-N 0 3 363.461 2.802 50 30 FFEAHN OCC#Cc1csc(-c2cn([C@@H]3CCN(Cc4ccccc4)C3)nn2)c1 ZINC000091412042 527521471 /nfs/dbraw/zinc/52/14/71/527521471.db2.gz NBOSNRRZAJKWBY-GOSISDBHSA-N 0 3 364.474 2.797 50 30 FFEAHN N#CCc1ccc(OCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 ZINC000046027748 570920578 /nfs/dbraw/zinc/92/05/78/570920578.db2.gz PAQVRVYVNPTCHB-UHFFFAOYSA-N 0 3 363.461 2.912 50 30 FFEAHN CC(C)N1CCC(=NNS(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000005909743 204230044 /nfs/dbraw/zinc/23/00/44/204230044.db2.gz NYLUYVCNRGOWNV-UHFFFAOYSA-N 0 3 374.304 2.588 50 30 FFEAHN CN(Cc1ccccc1)[C@@H]1C[C@]2(CCCO2)CC[C@H]1OS(C)(=O)=O ZINC000071766917 205029800 /nfs/dbraw/zinc/02/98/00/205029800.db2.gz NYFYLBNGYNIZQT-KURKYZTESA-N 0 3 353.484 2.565 50 30 FFEAHN C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](CNCc3cccnc3)C(=O)O[C@@H]1C2 ZINC000012659903 206293847 /nfs/dbraw/zinc/29/38/47/206293847.db2.gz VQWYYIOVDKGSML-OVDOOKCHSA-N 0 3 356.466 2.698 50 30 biogenic FFEAHN CCN(Cc1ccc2c(c1)OCO2)C[C@@H](O)COc1ccc(C#N)cc1 ZINC000057681812 206387245 /nfs/dbraw/zinc/38/72/45/206387245.db2.gz XKNCPGJLBQEOAO-QGZVFWFLSA-N 0 3 354.406 2.549 50 30 FFEAHN N#Cc1cc2c(nc1N1CCN(C3CCCC3)[C@@H](CCO)C1)CCCC2 ZINC000107013839 132240917 /nfs/dbraw/zinc/24/09/17/132240917.db2.gz NFGOUZJULGFVJU-IBGZPJMESA-N 0 3 354.498 2.648 50 30 FFEAHN C=CCN1CC[C@]2(CN(C/C(C)=C/c3ccco3)CCN2C)CCC1=O ZINC000091624545 507996827 /nfs/dbraw/zinc/99/68/27/507996827.db2.gz CQFVEGCGVGZCAU-RHYRFBSLSA-N 0 3 357.498 2.868 50 30 FFEAHN CCc1cc(C#N)ccc1NC(=O)N1CCCO[C@H](CN2CCCC2)C1 ZINC000095502483 508191324 /nfs/dbraw/zinc/19/13/24/508191324.db2.gz KLFKYYMTTQTQIU-GOSISDBHSA-N 0 3 356.470 2.839 50 30 FFEAHN CN1C(=O)N(c2ccccc2)C(=[N+]([O-])Cc2ccc3nonc3c2)C1(C)C ZINC000136222113 508680064 /nfs/dbraw/zinc/68/00/64/508680064.db2.gz OGEHXVNDVJTEML-FZJZADEZSA-N 0 3 365.393 2.829 50 30 FFEAHN C[C@H](NC(=O)N1CCCC[C@@H]1c1nnc2n1CCCC2)C1=CCN(C)CC1 ZINC000329712379 512089561 /nfs/dbraw/zinc/08/95/61/512089561.db2.gz PYUGEBZLDLALPF-DOTOQJQBSA-N 0 3 372.517 2.706 50 30 FFEAHN C=CCOc1c(Cl)cc(CNCCCN2CCOCC2)cc1OC ZINC000002860655 519003582 /nfs/dbraw/zinc/00/35/82/519003582.db2.gz GWTPJCPHTVWZLQ-UHFFFAOYSA-N 0 3 354.878 2.725 50 30 FFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccccn1 ZINC000020233426 520660148 /nfs/dbraw/zinc/66/01/48/520660148.db2.gz IJXNAKPSZKRICO-QGZVFWFLSA-N 0 3 369.421 2.595 50 30 FFEAHN CN1CCC(c2ncc(C(=O)N[C@@H](C#N)c3ccccc3Cl)[nH]2)CC1 ZINC000685941732 571102054 /nfs/dbraw/zinc/10/20/54/571102054.db2.gz HMQSFMBAWDPENM-HNNXBMFYSA-N 0 3 357.845 2.867 50 30 FFEAHN CN(C)C[C@@H](O)COc1ccc(NC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000058202778 205259618 /nfs/dbraw/zinc/25/96/18/205259618.db2.gz IICDQBVKSWXOKZ-QGZVFWFLSA-N 0 3 354.410 2.504 50 30 FFEAHN C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](NCc1ccc(F)cc1)C2 ZINC000020601618 507228013 /nfs/dbraw/zinc/22/80/13/507228013.db2.gz REYSGYAEADUOIZ-MRXNPFEDSA-N 0 3 356.445 2.557 50 30 FFEAHN CCN(C[C@H](O)COc1ccc(C#N)cc1)[C@H](COC)Cc1ccccc1 ZINC000076093774 508157975 /nfs/dbraw/zinc/15/79/75/508157975.db2.gz JWMSSXWFSFPMTJ-SFTDATJTSA-N 0 3 368.477 2.878 50 30 FFEAHN N#Cc1nnc2ccccc2c1N1CC[C@@H](OCCN2CCCCC2)C1 ZINC000084587604 508286379 /nfs/dbraw/zinc/28/63/79/508286379.db2.gz RWFXTVGYEOBGRB-MRXNPFEDSA-N 0 3 351.454 2.583 50 30 FFEAHN N#Cc1ccccc1-c1ccccc1C(=O)N[C@@H](CO)CN1CCCCC1 ZINC000241144854 509843144 /nfs/dbraw/zinc/84/31/44/509843144.db2.gz JTRHVDYXJAGTQM-GOSISDBHSA-N 0 3 363.461 2.802 50 30 FFEAHN C=CCN(CC=C)[C@@H]1CCc2c(c(C(=O)N3CCCC3)nn2CC=C)C1 ZINC000014747511 1021681659 /nfs/dbraw/zinc/68/16/59/1021681659.db2.gz YGVSRJFZKZMARO-QGZVFWFLSA-N 0 3 354.498 2.836 50 30 FFEAHN CN1CC[C@@H](C(=O)C(C#N)c2ncc(C(F)(F)F)cc2Cl)CC1=O ZINC000041549646 205091808 /nfs/dbraw/zinc/09/18/08/205091808.db2.gz ZZRIZAHXUDQBPK-SCZZXKLOSA-N 0 3 359.735 2.798 50 30 FFEAHN Cc1ccc(NC(=O)C2CCN(CCOc3cccc(C#N)c3)CC2)nc1 ZINC000058181701 205255852 /nfs/dbraw/zinc/25/58/52/205255852.db2.gz PYIQXWGMHSBXGB-UHFFFAOYSA-N 0 3 364.449 2.991 50 30 FFEAHN N#Cc1ccc(CN2C(=O)N[C@@]3(CCCN(Cc4ccccc4)C3)C2=O)cc1 ZINC000057991805 205247095 /nfs/dbraw/zinc/24/70/95/205247095.db2.gz AFIGCJQOMWLXRP-JOCHJYFZSA-N 0 3 374.444 2.645 50 30 FFEAHN N#Cc1ccc(CN2CCC(c3n[nH]c(=O)n3Cc3ccccc3)CC2)cc1 ZINC000071388696 507701867 /nfs/dbraw/zinc/70/18/67/507701867.db2.gz LYALMOPXCHNUQT-UHFFFAOYSA-N 0 3 373.460 2.871 50 30 FFEAHN COCCN[C@H](c1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O ZINC000096663700 508215334 /nfs/dbraw/zinc/21/53/34/508215334.db2.gz WWOFVAWCDSLEKV-NHCUHLMSSA-N 0 3 363.461 2.884 50 30 FFEAHN C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CC2(CCN(C)CC2)Oc2ccccc21 ZINC000333502480 511265813 /nfs/dbraw/zinc/26/58/13/511265813.db2.gz CULMVNOGHSMVMH-KURKYZTESA-N 0 3 356.466 2.682 50 30 FFEAHN C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1CC2(CCN(C)CC2)Oc2ccccc21 ZINC000333502483 511266183 /nfs/dbraw/zinc/26/61/83/511266183.db2.gz CULMVNOGHSMVMH-SQNIBIBYSA-N 0 3 356.466 2.682 50 30 FFEAHN CC1CCN([C@H](CNC(=O)N2CC[C@@](F)(CO)C2)c2cccs2)CC1 ZINC000328711674 729794854 /nfs/dbraw/zinc/79/48/54/729794854.db2.gz RLFJDYWNAVUJDU-QAPCUYQASA-N 0 3 369.506 2.841 50 30 FFEAHN Cc1ccnc(NC(=O)C2CCN(CCOc3cccc(C#N)c3)CC2)c1 ZINC000058218773 205263741 /nfs/dbraw/zinc/26/37/41/205263741.db2.gz JIUJTYCBMZBKDT-UHFFFAOYSA-N 0 3 364.449 2.991 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccccc1 ZINC000006812670 506510753 /nfs/dbraw/zinc/51/07/53/506510753.db2.gz AJUROQXBJKEADA-HVESIFNPSA-N 0 3 354.406 2.653 50 30 FFEAHN N#Cc1c(N)nc2c(c1-c1cnc(SCc3ccccc3)nc1)CNCC2 ZINC000072121657 507750240 /nfs/dbraw/zinc/75/02/40/507750240.db2.gz VRIXTCSFULKQBM-UHFFFAOYSA-N 0 3 374.473 2.930 50 30 FFEAHN N#Cc1cccc(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)n1 ZINC000095362939 508176972 /nfs/dbraw/zinc/17/69/72/508176972.db2.gz NUUSVVOPNPLEDC-MTNREXPMSA-N 0 3 374.444 2.749 50 30 FFEAHN Cn1cc(C#N)cc1C(=O)N(CCc1ccccc1)C[C@@H]1CCCN(C)C1 ZINC000095497227 508189720 /nfs/dbraw/zinc/18/97/20/508189720.db2.gz JWJDKOJUGKVUFL-LJQANCHMSA-N 0 3 364.493 2.923 50 30 FFEAHN N#Cc1ccc(N2CCC[C@H](NCc3cccc(C(N)=O)c3)C2)c(F)c1 ZINC000109351995 570916390 /nfs/dbraw/zinc/91/63/90/570916390.db2.gz PPMSZHSOWFBKKW-KRWDZBQOSA-N 0 3 352.413 2.555 50 30 FFEAHN N#Cc1cccc(OCCN2CCC(C(=O)Nc3ccccn3)CC2)c1 ZINC000052829346 205186643 /nfs/dbraw/zinc/18/66/43/205186643.db2.gz WQRSSDNMAGVQSI-UHFFFAOYSA-N 0 3 350.422 2.683 50 30 FFEAHN N#Cc1cc2c(ccn(CCC3CC[NH+](C4CCCC4)CC3)c2=O)[n-]c1=O ZINC000067772563 205390551 /nfs/dbraw/zinc/39/05/51/205390551.db2.gz GKTBHZXOIIBLLF-UHFFFAOYSA-N 0 3 366.465 2.606 50 30 FFEAHN C#CCN1CCC(C(=O)NCc2cccc(OCC(F)(F)F)c2)CC1 ZINC000040158622 506477762 /nfs/dbraw/zinc/47/77/62/506477762.db2.gz TWMPVRRTFGWFPE-UHFFFAOYSA-N 0 3 354.372 2.589 50 30 FFEAHN CCN(Cc1ccc(OC)c(OC)c1)C[C@H](O)COc1ccc(C#N)cc1 ZINC000025234600 507477942 /nfs/dbraw/zinc/47/79/42/507477942.db2.gz ODQOJURRKIHSSC-SFHVURJKSA-N 0 3 370.449 2.837 50 30 FFEAHN Cc1ccc(OCCN(C)C[C@H](O)COc2ccc(CC#N)cc2)cc1 ZINC000025699672 507523953 /nfs/dbraw/zinc/52/39/53/507523953.db2.gz UHKCOLQTRAHTLD-IBGZPJMESA-N 0 3 354.450 2.812 50 30 FFEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)CC(OC)OC)[C@H]3C[C@H]12 ZINC000061695588 507632906 /nfs/dbraw/zinc/63/29/06/507632906.db2.gz YHZOBPBMQMCRTE-FLXNRXMOSA-N 0 3 351.487 2.851 50 30 biogenic FFEAHN CN(C)CCN(CC(=O)OC(C)(C)C)c1nc(C(F)(F)F)ccc1C#N ZINC000095460534 508187191 /nfs/dbraw/zinc/18/71/91/508187191.db2.gz XPDMBVDOAPKKNS-UHFFFAOYSA-N 0 3 372.391 2.682 50 30 FFEAHN C=CCC[C@H](CN1CCCN(C)CC1)Oc1cc(N2CCCCC2)ncn1 ZINC000067955483 534801966 /nfs/dbraw/zinc/80/19/66/534801966.db2.gz IWEWIIQELOIEOC-LJQANCHMSA-N 0 3 373.545 2.818 50 30 FFEAHN N#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2ccc(F)cc2)C3)cn1 ZINC000095392264 205752362 /nfs/dbraw/zinc/75/23/62/205752362.db2.gz SKRDZXFJISKOSQ-OXJNMPFZSA-N 0 3 364.424 2.829 50 30 FFEAHN CN1CCc2nc(SCC(=O)Nc3ccc(F)cc3)c(C#N)cc2C1 ZINC000020000401 507208733 /nfs/dbraw/zinc/20/87/33/507208733.db2.gz KGAPOBLIDURTOR-UHFFFAOYSA-N 0 3 356.426 2.811 50 30 aggregator FFEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCSCC4)[C@H]3[C@@H]3O[C@]312 ZINC000061996975 507649471 /nfs/dbraw/zinc/64/94/71/507649471.db2.gz CKYQAVNWWXHSSL-NJUPKOGBSA-N 0 3 351.512 2.561 50 30 biogenic FFEAHN N#Cc1c(N)nc2c(c1-c1cccc(OCc3ccccn3)c1)CNCC2 ZINC000072134505 507755132 /nfs/dbraw/zinc/75/51/32/507755132.db2.gz LUKIEEIQTBLSDF-UHFFFAOYSA-N 0 3 357.417 2.822 50 30 FFEAHN C=CCN1CC[C@@]2(CN(C/C(C)=C/c3ccco3)CCN2C)CCC1=O ZINC000107665181 507862015 /nfs/dbraw/zinc/86/20/15/507862015.db2.gz CQFVEGCGVGZCAU-BKBDBRRMSA-N 0 3 357.498 2.868 50 30 FFEAHN C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1ccco1)C2 ZINC000014741547 519287377 /nfs/dbraw/zinc/28/73/77/519287377.db2.gz ZUDXGAWRLFZJKG-HNNXBMFYSA-N 0 3 354.454 2.545 50 30 FFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccco1 ZINC000102498131 520652989 /nfs/dbraw/zinc/65/29/89/520652989.db2.gz LMEWIDNHLGEGNQ-IBOXJLQUSA-N 0 3 358.394 2.636 50 30 FFEAHN CCN(CC)CCNc1cc(C)nc2c1C(=O)C(=O)C=C2N1CCCCC1 ZINC000003000171 520690662 /nfs/dbraw/zinc/69/06/62/520690662.db2.gz DHOKHBXNKDRFNT-UHFFFAOYSA-N 0 3 370.497 2.736 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccs1 ZINC000006419206 524054590 /nfs/dbraw/zinc/05/45/90/524054590.db2.gz QSRYXDXMXTZHQK-UYTDBDHRSA-N 0 3 371.462 2.517 50 30 FFEAHN C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1cc(C(=O)NC)ccn1 ZINC000067841344 205027535 /nfs/dbraw/zinc/02/75/35/205027535.db2.gz KTIGNAYUWTUWQV-SFHVURJKSA-N 0 3 354.454 2.682 50 30 FFEAHN CCN(Cc1ccc2c(c1)OCO2)C[C@H](O)COc1ccc(C#N)cc1 ZINC000057681811 206387108 /nfs/dbraw/zinc/38/71/08/206387108.db2.gz XKNCPGJLBQEOAO-KRWDZBQOSA-N 0 3 354.406 2.549 50 30 FFEAHN N#Cc1ccccc1OCC(=O)NC[C@H](c1cccs1)N1CCCC1 ZINC000032763245 506291197 /nfs/dbraw/zinc/29/11/97/506291197.db2.gz HJORAHFQQBLWIJ-MRXNPFEDSA-N 0 3 355.463 2.952 50 30 FFEAHN C=CCOc1ccc(I)cc1CNC(C)(C)CO ZINC000004866145 506400060 /nfs/dbraw/zinc/40/00/60/506400060.db2.gz UQPGHJNXHOOQEE-UHFFFAOYSA-N 0 3 361.223 2.717 50 30 FFEAHN N#Cc1ccnc(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)c1 ZINC000095352784 508173973 /nfs/dbraw/zinc/17/39/73/508173973.db2.gz HJYVXNHYOYYNBF-MTNREXPMSA-N 0 3 374.444 2.749 50 30 FFEAHN N#CC1CCN(Cc2ccccc2OC[C@@H](O)CN2CCCCC2)CC1 ZINC000095504459 508191312 /nfs/dbraw/zinc/19/13/12/508191312.db2.gz KGOGFPUWZRTGDI-FQEVSTJZSA-N 0 3 357.498 2.648 50 30 FFEAHN COc1nccc(NC(=O)N2CCCN(Cc3ccccc3)C[C@@H]2C)n1 ZINC000328759818 511928435 /nfs/dbraw/zinc/92/84/35/511928435.db2.gz XATLMGSLKKMFQH-HNNXBMFYSA-N 0 3 355.442 2.627 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccn1 ZINC000008467813 524054080 /nfs/dbraw/zinc/05/40/80/524054080.db2.gz RZJUYHXRHASIOL-IBOXJLQUSA-N 0 3 371.462 2.517 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccn1 ZINC000102866903 524054115 /nfs/dbraw/zinc/05/41/15/524054115.db2.gz RZJUYHXRHASIOL-UYTDBDHRSA-N 0 3 371.462 2.517 50 30 FFEAHN CCN(C[C@H](O)COc1ccc(C#N)cc1)[C@@H](COC)Cc1ccccc1 ZINC000107067130 209275435 /nfs/dbraw/zinc/27/54/35/209275435.db2.gz JWMSSXWFSFPMTJ-RTWAWAEBSA-N 0 3 368.477 2.878 50 30 FFEAHN O=C1CC(c2ccco2)CC(=O)C1=CNC[C@H]1NCCc2ccccc21 ZINC000100130334 209208970 /nfs/dbraw/zinc/20/89/70/209208970.db2.gz MMXNHQPUXNQFSE-KPMSDPLLSA-N 0 3 350.418 2.656 50 30 FFEAHN COc1ccc(CNC2CCN(c3ccc(C#N)cn3)CC2)c(OC)c1 ZINC000067011074 132306124 /nfs/dbraw/zinc/30/61/24/132306124.db2.gz KZBQCLFUMAWDQY-UHFFFAOYSA-N 0 3 352.438 2.729 50 30 FFEAHN CC(C)(O)C#Cc1ccc(CN2CCN(CC(C)(C)C)[C@@H](CCO)C2)cc1 ZINC000020455299 507222891 /nfs/dbraw/zinc/22/28/91/507222891.db2.gz CUJJEJIKUSSUIX-NRFANRHFSA-N 0 3 372.553 2.724 50 30 FFEAHN C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](CN3CCSCC3)C(=O)O[C@@H]1C2 ZINC000061992853 507650067 /nfs/dbraw/zinc/65/00/67/507650067.db2.gz ISRUYQDZFXREJX-DGUWLTKGSA-N 0 3 351.512 2.562 50 30 biogenic FFEAHN COc1cc(O)ccc1-c1c(C#N)c(N)nc2c1CN(CC(C)C)CC2 ZINC000072146544 507758223 /nfs/dbraw/zinc/75/82/23/507758223.db2.gz FRGWGAKTTDDRIK-UHFFFAOYSA-N 0 3 352.438 2.931 50 30 FFEAHN N#Cc1cc(-n2ccnc2-c2cc3n(n2)CCCNC3)ccc1N1CCCC1 ZINC000072477788 507797197 /nfs/dbraw/zinc/79/71/97/507797197.db2.gz YCYDXGSUWXBCAK-UHFFFAOYSA-N 0 3 373.464 2.701 50 30 FFEAHN Cn1c(CN2CCCC2)nnc1C1CCN(Cc2cccc(C#N)c2)CC1 ZINC000077321862 508300648 /nfs/dbraw/zinc/30/06/48/508300648.db2.gz DUWYSWUDINJWIR-UHFFFAOYSA-N 0 3 364.497 2.662 50 30 FFEAHN C=CC[C@]1(C(=O)NC2CCN(C)CC2)CCCN1C(=O)OC(C)(C)C ZINC000225621717 509380144 /nfs/dbraw/zinc/38/01/44/509380144.db2.gz JVULHJMQBZNNCH-LJQANCHMSA-N 0 3 351.491 2.543 50 30 FFEAHN C#CCOC[C@H](O)CN(Cc1ccc(F)cc1)Cc1ccc(OC)cc1 ZINC000036102392 518310930 /nfs/dbraw/zinc/31/09/30/518310930.db2.gz NGIHTQZDNQXDHH-HXUWFJFHSA-N 0 3 357.425 2.847 50 30 FFEAHN COCc1cccc(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)c1 ZINC000047011131 208370452 /nfs/dbraw/zinc/37/04/52/208370452.db2.gz TWNUTZHDTVEOIL-UHFFFAOYSA-N 0 3 351.450 2.909 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccs1 ZINC000008771827 263357114 /nfs/dbraw/zinc/35/71/14/263357114.db2.gz UYRNCUNPWMIHHP-IDTYTIONSA-N 0 3 360.435 2.715 50 30 FFEAHN N#Cc1ccc(N2CCN(Cc3ccc(CN4CCCC4)s3)CC2)nc1 ZINC000065394751 506293052 /nfs/dbraw/zinc/29/30/52/506293052.db2.gz JXYSJMAOZXQMSA-UHFFFAOYSA-N 0 3 367.522 2.933 50 30 FFEAHN N#CC1CCN(Cc2ccccc2OC[C@H](O)CN2CCCCC2)CC1 ZINC000095504458 508191493 /nfs/dbraw/zinc/19/14/93/508191493.db2.gz KGOGFPUWZRTGDI-HXUWFJFHSA-N 0 3 357.498 2.648 50 30 FFEAHN CC[C@@H]1[C@H](C(=O)NCCN(C)CCOC)CCN1C(=O)OC(C)(C)C ZINC000328593774 511889332 /nfs/dbraw/zinc/88/93/32/511889332.db2.gz HEWNMLWNUFACTH-HUUCEWRRSA-N 0 3 357.495 2.557 50 30 FFEAHN CC(C)CN1CCCn2nc(CNC(=O)Nc3cccc(C#N)c3)cc2C1 ZINC000082157695 519723110 /nfs/dbraw/zinc/72/31/10/519723110.db2.gz FDAYVADXTYAFHV-UHFFFAOYSA-N 0 3 366.469 2.938 50 30 FFEAHN C=CCN(CC=C)[C@H]1CCc2c(c(C(=O)N3CCCC3)nn2CC=C)C1 ZINC000014747512 970296879 /nfs/dbraw/zinc/29/68/79/970296879.db2.gz YGVSRJFZKZMARO-KRWDZBQOSA-N 0 3 354.498 2.836 50 30 FFEAHN CC1(C)Cc2c(C#N)c(N3CCNCC3)nc(Cc3ccccc3)c2CO1 ZINC000013777585 506955941 /nfs/dbraw/zinc/95/59/41/506955941.db2.gz KOLCWDYXUQVBKA-UHFFFAOYSA-N 0 3 362.477 2.805 50 30 FFEAHN Cc1ccnc(NC(=O)C2CCN(CCOc3ccccc3C#N)CC2)c1 ZINC000058160926 507375740 /nfs/dbraw/zinc/37/57/40/507375740.db2.gz QNSDIUKVORCROZ-UHFFFAOYSA-N 0 3 364.449 2.991 50 30 FFEAHN CN(CCC(=O)Nc1ccc(C#N)cc1)Cc1ccc2c(c1)OCCO2 ZINC000024926314 507448715 /nfs/dbraw/zinc/44/87/15/507448715.db2.gz IRWLSAGHHFJZQC-UHFFFAOYSA-N 0 3 351.406 2.790 50 30 FFEAHN CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1ccc(C#CCCO)cc1)C2 ZINC000091409964 507983569 /nfs/dbraw/zinc/98/35/69/507983569.db2.gz CBUXCFAMLFIMJA-FCHUYYIVSA-N 0 3 366.505 2.810 50 30 FFEAHN COCCN1CC[C@H](CNC(=O)c2cccc(-c3ccc(C#N)cc3)c2)C1 ZINC000426477476 513951761 /nfs/dbraw/zinc/95/17/61/513951761.db2.gz YNRUCHFDQBNLPG-GOSISDBHSA-N 0 3 363.461 2.923 50 30 FFEAHN CC(C)(CN1CCCCC1)NC(=O)N1CCN(c2ccccc2C#N)CC1 ZINC000426595056 513990032 /nfs/dbraw/zinc/99/00/32/513990032.db2.gz 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Cc1ncc2c(c1C#N)CCN(C(=O)[C@H]1CCCN(Cc3ccco3)C1)C2 ZINC000055227415 506703056 /nfs/dbraw/zinc/70/30/56/506703056.db2.gz ZEQMPFWDKAZQER-INIZCTEOSA-N 0 3 364.449 2.652 50 30 FFEAHN C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(CNCCOC)c1=O ZINC000012218842 506836563 /nfs/dbraw/zinc/83/65/63/506836563.db2.gz UFWRONFVESYPEU-UHFFFAOYSA-N 0 3 366.845 2.507 50 30 FFEAHN COC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CN(C)CC2 ZINC000020406624 507220420 /nfs/dbraw/zinc/22/04/20/507220420.db2.gz BTBKGPGUMYPXFH-UHFFFAOYSA-N 0 3 359.476 2.935 50 30 FFEAHN CCN(Cc1ccc(OC)c(OC)c1)C[C@@H](O)COc1ccc(C#N)cc1 ZINC000025234595 507478514 /nfs/dbraw/zinc/47/85/14/507478514.db2.gz ODQOJURRKIHSSC-GOSISDBHSA-N 0 3 370.449 2.837 50 30 FFEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCSCC1 ZINC000061992850 507650303 /nfs/dbraw/zinc/65/03/03/507650303.db2.gz ISRUYQDZFXREJX-AUTURXRWSA-N 0 3 351.512 2.562 50 30 biogenic FFEAHN C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCc1ccco1)C2 ZINC000014543268 519286568 /nfs/dbraw/zinc/28/65/68/519286568.db2.gz XBGKQDNNKWPKCU-INIZCTEOSA-N 0 3 368.481 2.935 50 30 FFEAHN C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N(C)Cc1ccco1)C2 ZINC000014747634 970300644 /nfs/dbraw/zinc/30/06/44/970300644.db2.gz NNCJMYRTQQSCQX-INIZCTEOSA-N 0 3 368.481 2.887 50 30 FFEAHN C=CCN1CC[C@H](CNC(=O)CCSc2ccc3c(c2)OCCO3)C1 ZINC000065370099 506290698 /nfs/dbraw/zinc/29/06/98/506290698.db2.gz JCXDMDVQMREJCR-OAHLLOKOSA-N 0 3 362.495 2.564 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccccc1 ZINC000013127321 506929350 /nfs/dbraw/zinc/92/93/50/506929350.db2.gz AVUMYLIDAJXAKA-GOSISDBHSA-N 0 3 365.433 2.612 50 30 FFEAHN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000017139040 507117132 /nfs/dbraw/zinc/11/71/32/507117132.db2.gz NTCQKYPCXHNSSY-SFHVURJKSA-N 0 3 365.433 2.530 50 30 FFEAHN C=CCN1CC2(CCC1=O)CCN(Cc1cc3ccccc3[nH]c1=O)CC2 ZINC000091575065 507993237 /nfs/dbraw/zinc/99/32/37/507993237.db2.gz JECUOHPUTUFXNW-UHFFFAOYSA-N 0 3 365.477 2.919 50 30 FFEAHN O=C(N[C@@H](CO)CN1CCCCC1)c1cc(F)cc(Br)c1 ZINC000330606505 511002313 /nfs/dbraw/zinc/00/23/13/511002313.db2.gz KNYCAWHPDRMJCV-CQSZACIVSA-N 0 3 359.239 2.740 50 30 FFEAHN CO[C@H]1CN(C2CCN(Cc3cccc(C#N)c3)CC2)[C@H]1c1ccncc1 ZINC000575554253 518230767 /nfs/dbraw/zinc/23/07/67/518230767.db2.gz PNAXFIAACTUPNY-VXKWHMMOSA-N 0 3 362.477 2.990 50 30 FFEAHN CCCN1CCN(CCCNC(=S)Nc2ccc(OC)cc2)CC1 ZINC000022797754 519857522 /nfs/dbraw/zinc/85/75/22/519857522.db2.gz LBMTZBPJZPWPCS-UHFFFAOYSA-N 0 3 350.532 2.811 50 30 FFEAHN N#Cc1cc(CN2CCC(CNC(=O)c3ccc(F)cc3F)CC2)c[nH]1 ZINC000826756107 999414941 /nfs/dbraw/zinc/41/49/41/999414941.db2.gz UEEAIDDIUSQEAE-UHFFFAOYSA-N 0 3 358.392 2.807 50 30 FFEAHN CN1C(=O)N(c2ccccc2)C(=[N+]([O-])Cc2ccc3nonc3c2)C1(C)C ZINC000002425833 209395441 /nfs/dbraw/zinc/39/54/41/209395441.db2.gz OGEHXVNDVJTEML-QWUOEIFBSA-N 0 3 365.393 2.829 50 30 FFEAHN C=CCN1CC[C@@H](CNC(=O)CCSc2ccc3c(c2)OCCO3)C1 ZINC000065370100 506290337 /nfs/dbraw/zinc/29/03/37/506290337.db2.gz 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524055172 /nfs/dbraw/zinc/05/51/72/524055172.db2.gz QSRYXDXMXTZHQK-IBOXJLQUSA-N 0 3 371.462 2.517 50 30 FFEAHN C=CCn1ncc(CN2C[C@H](O)[C@H](Cc3ccnc4ccccc34)C2)c1C ZINC001529167856 1062199540 /nfs/dbraw/zinc/19/95/40/1062199540.db2.gz POPJRFABTIEFMR-GCJKJVERSA-N 0 3 362.477 2.961 50 30 FFEAHN C#Cc1cccc(NC(=O)c2nnn(-c3cccc4c3CCN(C)C4)c2C)c1 ZINC000069818605 208122574 /nfs/dbraw/zinc/12/25/74/208122574.db2.gz JNCKYILIKKWDCQ-UHFFFAOYSA-N 0 3 371.444 2.797 50 30 FFEAHN CC(C)[C@H]1CN(Cc2cccc(C#N)c2)C[C@@H]1NC(=O)C1CCOCC1 ZINC000092028146 209012408 /nfs/dbraw/zinc/01/24/08/209012408.db2.gz HVHLTTYYLPNJPY-UXHICEINSA-N 0 3 355.482 2.557 50 30 FFEAHN Cc1ccc(C#N)c(N2CCC3(CC2)c2[nH]cnc2CCN3CC(C)C)n1 ZINC000091829316 132204083 /nfs/dbraw/zinc/20/40/83/132204083.db2.gz JYOJAPJNTXIWKQ-UHFFFAOYSA-N 0 3 364.497 2.995 50 30 FFEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CNCc1cccnc1 ZINC000003999468 506353893 /nfs/dbraw/zinc/35/38/93/506353893.db2.gz VQWYYIOVDKGSML-DOVHUEEUSA-N 0 3 356.466 2.698 50 30 biogenic FFEAHN CC(=O)C1=C(O)C(=O)N(CCN(C(C)C)C(C)C)[C@@H]1c1ccc(O)cc1 ZINC000019923231 507205744 /nfs/dbraw/zinc/20/57/44/507205744.db2.gz SUXDPMDFCQHABG-GOSISDBHSA-N 0 3 360.454 2.795 50 30 FFEAHN C[C@H](C(=O)N1CCCCCC1)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000021406363 507253616 /nfs/dbraw/zinc/25/36/16/507253616.db2.gz MQUVHEDNGFTCBK-LJQANCHMSA-N 0 3 368.525 2.857 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccco1 ZINC000005445159 524054367 /nfs/dbraw/zinc/05/43/67/524054367.db2.gz IGXXFLBLZNMKGM-GROYHEBESA-N 0 3 354.406 2.653 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccs1 ZINC000019927976 524055909 /nfs/dbraw/zinc/05/59/09/524055909.db2.gz QCOVMFKCDZTCKB-OAHLLOKOSA-N 0 3 360.435 2.871 50 30 FFEAHN CC(C)(O)C#Cc1ccc(CN2CCCC[C@H]2CN2CCOCC2)s1 ZINC000820608269 998465625 /nfs/dbraw/zinc/46/56/25/998465625.db2.gz IUOPPAWAJDYOLV-KRWDZBQOSA-N 0 3 362.539 2.557 50 30 FFEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)CC(OC)OC)[C@H]3C[C@@H]12 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30 FFEAHN N#CC1CCN(Cc2ccccc2OCCCCN2CCOCC2)CC1 ZINC000215518570 526440218 /nfs/dbraw/zinc/44/02/18/526440218.db2.gz FKLNRUFOKPGDQP-UHFFFAOYSA-N 0 3 357.498 2.913 50 30 FFEAHN C=CCN1CC[C@@]2(CN(Cc3cc(F)cc(F)c3)CCN2C)CCC1=O ZINC000107418535 210139741 /nfs/dbraw/zinc/13/97/41/210139741.db2.gz ZGRCVKNXKRTCEF-HXUWFJFHSA-N 0 3 363.452 2.650 50 30 FFEAHN Cc1ccc(NC(=O)N2CCCC[C@@H]2CCN2CCN(C)CC2)cc1C#N ZINC000299776821 210021440 /nfs/dbraw/zinc/02/14/40/210021440.db2.gz DFPYKSFNRTVWKF-HXUWFJFHSA-N 0 3 369.513 2.891 50 30 FFEAHN CN(C)CCn1nnc2cc(-c3noc(-c4cccc(C#N)c4)n3)ccc21 ZINC000065254993 221189284 /nfs/dbraw/zinc/18/92/84/221189284.db2.gz IHCKSOIXSPLRDA-UHFFFAOYSA-N 0 3 359.393 2.582 50 30 FFEAHN N#Cc1c(N)nc2c(c1-c1ccc(OCc3ccccn3)cc1)CNCC2 ZINC000072168661 507769349 /nfs/dbraw/zinc/76/93/49/507769349.db2.gz AXOHMRCTMFDJNV-UHFFFAOYSA-N 0 3 357.417 2.822 50 30 FFEAHN N#Cc1ccccc1-c1ccccc1C(=O)N[C@H](CO)CN1CCCCC1 ZINC000241144855 509843460 /nfs/dbraw/zinc/84/34/60/509843460.db2.gz JTRHVDYXJAGTQM-SFHVURJKSA-N 0 3 363.461 2.802 50 30 FFEAHN CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000001873586 520569297 /nfs/dbraw/zinc/56/92/97/520569297.db2.gz YGGLNZUXAWIXQH-UHFFFAOYSA-N 0 3 351.446 2.811 50 30 in-vitro FFEAHN CCOC(=O)[C@H]1CCCN(CCC(=O)Nc2cc(OC)ccc2OC)C1 ZINC000082117429 521299210 /nfs/dbraw/zinc/29/92/10/521299210.db2.gz KKCXLTDHQXIDPD-AWEZNQCLSA-N 0 3 364.442 2.957 50 30 FFEAHN CCc1ccc(NC(=O)C(C#N)C(=O)C2CCN(C(=O)C3CC3)CC2)cc1 ZINC000103504554 523988493 /nfs/dbraw/zinc/98/84/93/523988493.db2.gz UUPVHMQNCGGLFL-SFHVURJKSA-N 0 3 367.449 2.545 50 30 FFEAHN Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000019884683 525790720 /nfs/dbraw/zinc/79/07/20/525790720.db2.gz FCESQUBFKOVFQR-MRXNPFEDSA-N 0 3 358.394 2.711 50 30 FFEAHN N#CC(C(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccn1 ZINC000049456393 570963029 /nfs/dbraw/zinc/96/30/29/570963029.db2.gz RKAXZBIPINEOMI-JRQWYPPZSA-N 0 3 366.465 2.916 50 30 FFEAHN C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](N(C)Cc1cccs1)C2 ZINC000014748484 210145306 /nfs/dbraw/zinc/14/53/06/210145306.db2.gz GPZMYXHFFAIKCS-AWEZNQCLSA-N 0 3 358.511 2.822 50 30 FFEAHN COC[C@H]1CCCN1Cc1cccc(C(=O)Nc2ccc(C#N)nc2)c1 ZINC000067434038 221254513 /nfs/dbraw/zinc/25/45/13/221254513.db2.gz RKKVFPMYSGJTSF-LJQANCHMSA-N 0 3 350.422 2.816 50 30 FFEAHN CN(C)C[C@@H](CNC(=O)Nc1ccc(C#N)cc1)[C@@H](O)c1ccccc1 ZINC000040088343 506465178 /nfs/dbraw/zinc/46/51/78/506465178.db2.gz AFULFGCSWGBZJM-MJGOQNOKSA-N 0 3 352.438 2.591 50 30 FFEAHN N#Cc1c(SCCN2CCCC2)nc(N2CCOCC2)c2c1CCCC2 ZINC000006764628 506503994 /nfs/dbraw/zinc/50/39/94/506503994.db2.gz SYDWTIDRFODXPB-UHFFFAOYSA-N 0 3 372.538 2.857 50 30 FFEAHN CN1CC[C@H](C(=O)C(C#N)c2ncc(C(F)(F)F)cc2Cl)CC1=O ZINC000041549648 506529530 /nfs/dbraw/zinc/52/95/30/506529530.db2.gz ZZRIZAHXUDQBPK-WCBMZHEXSA-N 0 3 359.735 2.798 50 30 FFEAHN N#Cc1ccc(CN2C(=O)N[C@]3(CCCN(Cc4ccccc4)C3)C2=O)cc1 ZINC000057991812 507361725 /nfs/dbraw/zinc/36/17/25/507361725.db2.gz AFIGCJQOMWLXRP-QFIPXVFZSA-N 0 3 374.444 2.645 50 30 FFEAHN N=C(N)NN=C1c2ccccc2C(c2ccccc2)(c2ccccc2)C1=O ZINC000252613714 509855197 /nfs/dbraw/zinc/85/51/97/509855197.db2.gz JDCFIZJDCNJBGN-UHFFFAOYSA-N 0 3 354.413 2.581 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccn1 ZINC000019938509 524054973 /nfs/dbraw/zinc/05/49/73/524054973.db2.gz LRUNKFUXPZSYRH-GOSISDBHSA-N 0 3 365.433 2.612 50 30 FFEAHN C[C@@H](CCN1CCN(c2ccccc2)CC1)NC(=O)N1CCC(C#N)CC1 ZINC000058247012 524483137 /nfs/dbraw/zinc/48/31/37/524483137.db2.gz OORQSIVRGZGRNO-SFHVURJKSA-N 0 3 369.513 2.532 50 30 FFEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)o1 ZINC000013569843 526021195 /nfs/dbraw/zinc/02/11/95/526021195.db2.gz DXGUHZMWBMUKCE-KRWDZBQOSA-N 0 3 369.421 2.513 50 30 FFEAHN CCCN1CCc2nc(N)c(C#N)c(-c3ccc(OC)c(OC)c3)c2C1 ZINC000018241840 211196304 /nfs/dbraw/zinc/19/63/04/211196304.db2.gz OVDMDRKRPDBWKJ-UHFFFAOYSA-N 0 3 352.438 2.988 50 30 FFEAHN COCCN[C@H](c1ccc(C#N)cc1)[C@@H]1CCN(Cc2ccccc2)C1=O ZINC000096663698 222128143 /nfs/dbraw/zinc/12/81/43/222128143.db2.gz WWOFVAWCDSLEKV-LEWJYISDSA-N 0 3 363.461 2.884 50 30 FFEAHN CN1C(=O)N(c2ccccc2)C(=[N+]([O-])Cc2ccc3nonc3c2)C1(C)C ZINC000002425834 506280316 /nfs/dbraw/zinc/28/03/16/506280316.db2.gz OGEHXVNDVJTEML-NSTHGIQOSA-N 0 3 365.393 2.829 50 30 FFEAHN C=CC[C@@]1(C(=O)NC2CCN(C)CC2)CCCN1C(=O)OC(C)(C)C ZINC000225621747 509380377 /nfs/dbraw/zinc/38/03/77/509380377.db2.gz JVULHJMQBZNNCH-IBGZPJMESA-N 0 3 351.491 2.543 50 30 FFEAHN C#CCOC[C@@H](O)CN(Cc1ccc(C)cc1)Cc1ccc2c(c1)OCO2 ZINC000036101942 518302874 /nfs/dbraw/zinc/30/28/74/518302874.db2.gz MDYCCQRPHNAUII-FQEVSTJZSA-N 0 3 367.445 2.737 50 30 FFEAHN C=CCOc1ccc(Br)cc1CNCCCN1CCOCC1 ZINC000002860807 519018109 /nfs/dbraw/zinc/01/81/09/519018109.db2.gz CPNKHGJLZXXMAV-UHFFFAOYSA-N 0 3 369.303 2.826 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccco1 ZINC000019996138 524055464 /nfs/dbraw/zinc/05/54/64/524055464.db2.gz XEOQMNWZSILFDU-HNNXBMFYSA-N 0 3 360.435 2.871 50 30 FFEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@H]4CCCCNC4=O)[C@H]3C[C@H]12 ZINC000012660031 220016732 /nfs/dbraw/zinc/01/67/32/220016732.db2.gz FNZXGPROFSMFFW-NRBWNATRSA-N 0 3 360.498 2.559 50 30 biogenic FFEAHN Cc1cc(C)c(C#N)c(N2CCC[C@H](c3nccn3CCN(C)C)C2)n1 ZINC000095357981 132207401 /nfs/dbraw/zinc/20/74/01/132207401.db2.gz GBWHDVPWCJYCGP-KRWDZBQOSA-N 0 3 352.486 2.712 50 30 FFEAHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000032931305 506315291 /nfs/dbraw/zinc/31/52/91/506315291.db2.gz ZACJPILEHVYDCW-UHFFFAOYSA-N 0 3 352.394 2.670 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccco1 ZINC000004427664 524054381 /nfs/dbraw/zinc/05/43/81/524054381.db2.gz CABLVWBFQVGBHF-IDTYTIONSA-N 0 3 360.435 2.715 50 30 FFEAHN C#C[C@@H](OC(=O)C1CCN(c2ccccc2Br)C1=O)C1CC1 ZINC000089261385 210236044 /nfs/dbraw/zinc/23/60/44/210236044.db2.gz OGVAEUJWKMPILV-IUODEOHRSA-N 0 3 362.223 2.757 50 30 FFEAHN C=CCC(=O)N(CCOC)CC1CCN(Cc2ccccc2OC)CC1 ZINC000011998583 210140284 /nfs/dbraw/zinc/14/02/84/210140284.db2.gz QEOJTBRMERRVRP-UHFFFAOYSA-N 0 3 360.498 2.958 50 30 FFEAHN C#CCN1CCC(C(=O)N2CCN([C@@H](C)c3ccccc3Cl)CC2)CC1 ZINC000058203372 210074570 /nfs/dbraw/zinc/07/45/70/210074570.db2.gz UGPBBZSWZJNDLV-KRWDZBQOSA-N 0 3 373.928 2.890 50 30 FFEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCSCC4)[C@H]3[C@@H]3O[C@]312 ZINC000061996974 221137814 /nfs/dbraw/zinc/13/78/14/221137814.db2.gz CKYQAVNWWXHSSL-CZXYUPSJSA-N 0 3 351.512 2.561 50 30 biogenic FFEAHN N#Cc1ccc(N2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)nc1 ZINC000072151538 136142850 /nfs/dbraw/zinc/14/28/50/136142850.db2.gz RXGZGDJBHASLAA-HXUWFJFHSA-N 0 3 365.456 2.883 50 30 FFEAHN CCn1c(CN(C)C)nnc1C1CCN(Cc2cccc(C#N)c2)CC1 ZINC000077536603 508329992 /nfs/dbraw/zinc/32/99/92/508329992.db2.gz HTSLVPACJVNTKP-UHFFFAOYSA-N 0 3 352.486 2.611 50 30 FFEAHN CN(C)CCOc1ccc(/C=C\C(=O)N(CCC#N)CC(F)(F)F)cc1 ZINC000606444104 521069958 /nfs/dbraw/zinc/06/99/58/521069958.db2.gz XBGJSSAPOMFNTI-TWGQIWQCSA-N 0 3 369.387 2.945 50 30 FFEAHN CC(C)N1CC[C@H](NC(=N)SCc2ncc(-c3cccs3)o2)C1=O ZINC000095946488 728480361 /nfs/dbraw/zinc/48/03/61/728480361.db2.gz FFYVOFZYLDHQDW-NSHDSACASA-N 0 3 364.496 2.960 50 30 FFEAHN C=CCN1CC[C@@]2(CN(Cc3ccc(OCC)cc3)CCN2C)CCC1=O ZINC000107407274 210140469 /nfs/dbraw/zinc/14/04/69/210140469.db2.gz GRYCQYGXWPJWFO-JOCHJYFZSA-N 0 3 371.525 2.770 50 30 FFEAHN OCC#Cc1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)cc1 ZINC000095364369 210083872 /nfs/dbraw/zinc/08/38/72/210083872.db2.gz MXGKFQHYMKKUDZ-JTHBVZDNSA-N 0 3 361.489 2.522 50 30 FFEAHN N#Cc1ccc(NC(=O)c2ccc(CN3CCCC[C@@H]3CCO)cc2)cn1 ZINC000065380651 221206239 /nfs/dbraw/zinc/20/62/39/221206239.db2.gz XBOBAHYSOUABPL-HXUWFJFHSA-N 0 3 364.449 2.942 50 30 FFEAHN C=CCC[C@H](CN(C)Cc1cccnc1)Oc1cc(C(=O)NC)ccn1 ZINC000067841346 518719915 /nfs/dbraw/zinc/71/99/15/518719915.db2.gz KTIGNAYUWTUWQV-GOSISDBHSA-N 0 3 354.454 2.682 50 30 FFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccco1 ZINC000020057793 520659008 /nfs/dbraw/zinc/65/90/08/520659008.db2.gz XTSFDYOYFRWVTG-MRXNPFEDSA-N 0 3 358.394 2.793 50 30 FFEAHN CCc1cc(C#N)ccc1NC(=O)N1CCCO[C@@H](CN2CCCC2)C1 ZINC000095502484 508191211 /nfs/dbraw/zinc/19/12/11/508191211.db2.gz KLFKYYMTTQTQIU-SFHVURJKSA-N 0 3 356.470 2.839 50 30 FFEAHN C=CCN1CC[C@H](CNC(=O)Nc2cccc(-c3n[nH]c(CC)n3)c2)C1 ZINC000299781524 511679324 /nfs/dbraw/zinc/67/93/24/511679324.db2.gz ULXYRXZBOBXAKJ-CQSZACIVSA-N 0 3 354.458 2.664 50 30 FFEAHN C=CCN1CC[C@H](CNC(=O)N2CCN(c3ccccc3Cl)CC2)C1 ZINC000584887183 518523653 /nfs/dbraw/zinc/52/36/53/518523653.db2.gz LXQDHZOIVSSHIM-MRXNPFEDSA-N 0 3 362.905 2.680 50 30 FFEAHN CNC(=O)c1ccc(CN[C@H]2CCCN(c3ccc(C#N)cc3F)C2)cc1 ZINC000109351799 536428313 /nfs/dbraw/zinc/42/83/13/536428313.db2.gz DLWQTJRQSJLVDQ-SFHVURJKSA-N 0 3 366.440 2.816 50 30 FFEAHN OCC#Cc1ccc(CN2CCCN(Cc3ccc(F)cc3)CC2)cc1 ZINC001506398876 1059492114 /nfs/dbraw/zinc/49/21/14/1059492114.db2.gz YQPMPCLAGNRBLW-UHFFFAOYSA-N 0 3 352.453 2.877 50 30 FFEAHN C=CCOc1ccc(-c2c(C#N)c(N)nc3c2CNCC3)c(OCC=C)c1 ZINC000072158515 210065268 /nfs/dbraw/zinc/06/52/68/210065268.db2.gz TYQCHJRHEWBJII-UHFFFAOYSA-N 0 3 362.433 2.978 50 30 FFEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000017147577 211180455 /nfs/dbraw/zinc/18/04/55/211180455.db2.gz SMTCNGSZCHWCLS-GOSISDBHSA-N 0 3 350.418 2.827 50 30 FFEAHN CC1=C(CCN2CCN(c3ncc(C#N)c(N)n3)CC2)C(C)(C)CCC1 ZINC000065380802 221206149 /nfs/dbraw/zinc/20/61/49/221206149.db2.gz SMEIKIOQLNLFEW-UHFFFAOYSA-N 0 3 354.502 2.969 50 30 FFEAHN Cc1ccsc1[C@H](Cn1ccc2nc(O)c(C#N)cc2c1=O)N(C)C ZINC000067723996 221276487 /nfs/dbraw/zinc/27/64/87/221276487.db2.gz QYSNJRPVZPSFLA-HNNXBMFYSA-N 0 3 354.435 2.647 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccnc1 ZINC000019582317 263374155 /nfs/dbraw/zinc/37/41/55/263374155.db2.gz AYANXDOUVHIXID-MRXNPFEDSA-N 0 3 371.462 2.673 50 30 FFEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H]4CCCCNC4=O)[C@H]3C[C@H]12 ZINC000004028700 506354595 /nfs/dbraw/zinc/35/45/95/506354595.db2.gz FNZXGPROFSMFFW-TXRDYQHVSA-N 0 3 360.498 2.559 50 30 biogenic FFEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H]4CCCCNC4=O)[C@H]3C[C@@H]12 ZINC000004028699 506355575 /nfs/dbraw/zinc/35/55/75/506355575.db2.gz FNZXGPROFSMFFW-IGYPPAOUSA-N 0 3 360.498 2.559 50 30 biogenic FFEAHN C=CCN1CC[C@H](CNC(=O)N2CCC(c3nc(C(C)C)no3)CC2)C1 ZINC000584901545 518530943 /nfs/dbraw/zinc/53/09/43/518530943.db2.gz CHOJPDUGCNKAGJ-OAHLLOKOSA-N 0 3 361.490 2.590 50 30 FFEAHN C[C@]1(O)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]1O ZINC000096137385 525311816 /nfs/dbraw/zinc/31/18/16/525311816.db2.gz WYRMBKUQFMGZPG-SFTDATJTSA-N 0 3 350.462 2.704 50 30 FFEAHN Cc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000020219552 525985828 /nfs/dbraw/zinc/98/58/28/525985828.db2.gz WAKFALAIJRJHID-KRWDZBQOSA-N 0 3 369.421 2.513 50 30 FFEAHN N#CC(C(=O)c1ccc(CNC(N)=O)cc1)c1ccc(C(F)(F)F)cn1 ZINC000041555822 526493683 /nfs/dbraw/zinc/49/36/83/526493683.db2.gz BDQLYJCRLDDXQN-CYBMUJFWSA-N 0 3 362.311 2.759 50 30 FFEAHN C=CC[N-]C(=S)C(C(=O)c1cccc([N+](=O)[O-])c1)[n+]1cccc(C)c1 ZINC000021841904 220369165 /nfs/dbraw/zinc/36/91/65/220369165.db2.gz MRTSTIQKGBOQTI-UHFFFAOYSA-O 0 3 356.427 2.905 50 30 FFEAHN O=C1CC(c2ccco2)CC(=O)C1=CNC[C@@H]1NCCc2ccccc21 ZINC000100130337 222235531 /nfs/dbraw/zinc/23/55/31/222235531.db2.gz MMXNHQPUXNQFSE-PKHIMPSTSA-N 0 3 350.418 2.656 50 30 FFEAHN Cn1c(CN2CCCC2)nnc1[C@@H]1CCCN(Cc2cccc(C#N)c2)C1 ZINC000072423270 507787872 /nfs/dbraw/zinc/78/78/72/507787872.db2.gz UJQOKGKUMRKTEG-LJQANCHMSA-N 0 3 364.497 2.662 50 30 FFEAHN N#Cc1ccc(CN2CCN(CCCC3(C#N)CCOCC3)CC2)cc1 ZINC000281916872 512009986 /nfs/dbraw/zinc/00/99/86/512009986.db2.gz GXPYAVPDBVGSFM-UHFFFAOYSA-N 0 3 352.482 2.776 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccncc1 ZINC000019884962 524055774 /nfs/dbraw/zinc/05/57/74/524055774.db2.gz NDPNZZSIYWRFDE-INIZCTEOSA-N 0 3 371.462 2.673 50 30 FFEAHN C[C@@H](NC(=O)CSc1nc2c(cc1C#N)CN(C)CC2)c1ccccc1 ZINC000019851697 525124936 /nfs/dbraw/zinc/12/49/36/525124936.db2.gz VLOAMKXOHBTEKY-CQSZACIVSA-N 0 3 366.490 2.911 50 30 FFEAHN O=C(OCC#CCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1 ZINC000001897913 526415553 /nfs/dbraw/zinc/41/55/53/526415553.db2.gz IKVAIDGHQFZMHS-UHFFFAOYSA-N 0 3 363.457 2.955 50 30 FFEAHN Cc1csc(N2CCCN(CCC(=O)Nc3ccc(C#N)cc3)CC2)n1 ZINC000058194033 221105186 /nfs/dbraw/zinc/10/51/86/221105186.db2.gz DQDMSMNCXUFZMO-UHFFFAOYSA-N 0 3 369.494 2.864 50 30 FFEAHN Cc1ccc(C2(O)CCN(Cc3ccc(C#CCCO)cc3)CC2)nc1 ZINC000067855566 221295777 /nfs/dbraw/zinc/29/57/77/221295777.db2.gz UOXXEMVROMFGCC-UHFFFAOYSA-N 0 3 350.462 2.608 50 30 FFEAHN COc1cccc(CNC2CCN(c3ccc(C#N)cn3)CC2)c1OC ZINC000067011069 132306199 /nfs/dbraw/zinc/30/61/99/132306199.db2.gz POCSZAQBBLIBEV-UHFFFAOYSA-N 0 3 352.438 2.729 50 30 FFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1 ZINC000019771721 263376600 /nfs/dbraw/zinc/37/66/00/263376600.db2.gz SXWMXAMCCURCEG-MRXNPFEDSA-N 0 3 350.846 2.966 50 30 FFEAHN CN1CC[C@H](C(=O)C(C#N)c2ncc(C(F)(F)F)cc2Cl)CC1=O ZINC000041549644 506530154 /nfs/dbraw/zinc/53/01/54/506530154.db2.gz 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522722108 /nfs/dbraw/zinc/72/21/08/522722108.db2.gz HDARFPGUIJIKEG-UHFFFAOYSA-N 0 3 364.431 2.689 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(F)cc1 ZINC000019885087 524055372 /nfs/dbraw/zinc/05/53/72/524055372.db2.gz QUKTWGPXEZZHNN-QGZVFWFLSA-N 0 3 372.396 2.949 50 30 FFEAHN Cc1nn(CCC#N)c(C)c1CCC(=O)NCc1ccccc1CN(C)C ZINC000024050440 526275669 /nfs/dbraw/zinc/27/56/69/526275669.db2.gz PAKYHYVWUIEUQT-UHFFFAOYSA-N 0 3 367.497 2.724 50 30 FFEAHN CCCCCCCC(=O)N1CCN(C(=O)[C@H](N)Cc2ccccc2)C[C@H]1C ZINC000102992516 222317598 /nfs/dbraw/zinc/31/75/98/222317598.db2.gz HGMNSYXEYAVEMU-UYAOXDASSA-N 0 3 373.541 2.976 50 30 FFEAHN C=CCN1CC[C@@]2(CN(Cc3ccc(F)cc3C)CCN2C)CCC1=O ZINC000107670541 222398503 /nfs/dbraw/zinc/39/85/03/222398503.db2.gz WYNXWSSIADOVFV-OAQYLSRUSA-N 0 3 359.489 2.819 50 30 FFEAHN Cn1nc(-c2c(C#N)c(N)nc3c2CN(C)CC3)c2c1cccc2Cl ZINC000072172805 507769993 /nfs/dbraw/zinc/76/99/93/507769993.db2.gz KCFGSZJAVMXNFA-UHFFFAOYSA-N 0 3 352.829 2.730 50 30 FFEAHN 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969421508 /nfs/dbraw/zinc/42/15/08/969421508.db2.gz CLQLIUKTNRSQMW-QGZVFWFLSA-N 0 3 355.482 2.798 50 30 FFEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)CC(OC)OC)[C@H]3C[C@H]12 ZINC000061695589 221134919 /nfs/dbraw/zinc/13/49/19/221134919.db2.gz YHZOBPBMQMCRTE-QRXRQMIZSA-N 0 3 351.487 2.851 50 30 biogenic FFEAHN C=CCOc1nc2ccc(C)cc2cc1CNCCCN1CCOCC1 ZINC000012040151 263368962 /nfs/dbraw/zinc/36/89/62/263368962.db2.gz HFYBXAGZJKYJPR-UHFFFAOYSA-N 0 3 355.482 2.920 50 30 FFEAHN CN(CCn1cccn1)C([O-])=[NH+]C1CC(N2CCC(C(F)(F)F)CC2)C1 ZINC000329920518 510877143 /nfs/dbraw/zinc/87/71/43/510877143.db2.gz DZRXYKHKHJOTQO-UHFFFAOYSA-N 0 3 373.423 2.534 50 30 FFEAHN C#CCN1CCC(C(=O)NC[C@@H]2CCN(c3ccc(Cl)cc3)C2)CC1 ZINC000065512971 518267516 /nfs/dbraw/zinc/26/75/16/518267516.db2.gz DASJMYKBNWMKJB-INIZCTEOSA-N 0 3 359.901 2.628 50 30 FFEAHN CC(C)CN1CCCn2nc(CNC(=O)c3cc(F)cc(C#N)c3)cc2C1 ZINC000082136750 519723132 /nfs/dbraw/zinc/72/31/32/519723132.db2.gz JGEWNJWNQARZHK-UHFFFAOYSA-N 0 3 369.444 2.686 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccco1 ZINC000004427125 524054273 /nfs/dbraw/zinc/05/42/73/524054273.db2.gz WHVCJBLUQCCOBF-GROYHEBESA-N 0 3 372.396 2.792 50 30 FFEAHN C[C@H](CCN1CCN(c2ccccc2)CC1)NC(=O)N1CCC(C#N)CC1 ZINC000058247015 524175618 /nfs/dbraw/zinc/17/56/18/524175618.db2.gz OORQSIVRGZGRNO-GOSISDBHSA-N 0 3 369.513 2.532 50 30 FFEAHN Cc1noc([C@]23CN(c4ccc(C#N)c(Cl)c4)C[C@H]2CN(C)CC3)n1 ZINC000685940727 571100559 /nfs/dbraw/zinc/10/05/59/571100559.db2.gz SGQZYCURIIGMIF-RDTXWAMCSA-N 0 3 357.845 2.613 50 30 FFEAHN N#CC(CCN1CCC(O)(CO)CC1)(c1ccccc1)c1ccccc1 ZINC000067756787 221281864 /nfs/dbraw/zinc/28/18/64/221281864.db2.gz HZRZMYHKHPRQAJ-UHFFFAOYSA-N 0 3 350.462 2.706 50 30 FFEAHN CN(C)C[C@H](CNC(=O)Nc1ccc(C#N)cc1)[C@H](O)c1ccccc1 ZINC000040088342 506464803 /nfs/dbraw/zinc/46/48/03/506464803.db2.gz AFULFGCSWGBZJM-PKOBYXMFSA-N 0 3 352.438 2.591 50 30 FFEAHN C#CCOc1c(Cl)cc(CNCCc2nncn2C(C)C)cc1OC ZINC000075092244 508081782 /nfs/dbraw/zinc/08/17/82/508081782.db2.gz 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ZINC000019884093 220303218 /nfs/dbraw/zinc/30/32/18/220303218.db2.gz UWSGAXZROWZFHU-GOSISDBHSA-N 0 3 365.433 2.612 50 30 FFEAHN N#Cc1cc2c(ccn(C[C@H](c3ccccc3)N3CCCCC3)c2=O)[nH]c1=O ZINC000067674764 221269731 /nfs/dbraw/zinc/26/97/31/221269731.db2.gz QGYYHDWYRMRLGL-HXUWFJFHSA-N 0 3 374.444 2.789 50 30 FFEAHN CCCCCCCC(=O)N1CCN(C(=O)[C@@H](N)Cc2ccccc2)C[C@@H]1C ZINC000102992520 222318452 /nfs/dbraw/zinc/31/84/52/222318452.db2.gz HGMNSYXEYAVEMU-ICSRJNTNSA-N 0 3 373.541 2.976 50 30 FFEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccccn4)[C@H]3[C@@H]3O[C@]312 ZINC000004000446 506352909 /nfs/dbraw/zinc/35/29/09/506352909.db2.gz HBHDWNFMXMZZLP-NWXZCIDWSA-N 0 3 356.466 2.697 50 30 biogenic FFEAHN C=CCC1(OC)CCN(C(=O)[C@H]2CN(C)C[C@@H]2c2[nH]c(CC)nc2C)CC1 ZINC000072165866 507767658 /nfs/dbraw/zinc/76/76/58/507767658.db2.gz CPPFRYXGKWTRJR-IRXDYDNUSA-N 0 3 374.529 2.509 50 30 FFEAHN CN(CCC(=O)Nc1sccc1C#N)C[C@@H]1COc2ccccc2O1 ZINC000031183524 507818070 /nfs/dbraw/zinc/81/80/70/507818070.db2.gz LWYBQGPNOROVKQ-CQSZACIVSA-N 0 3 357.435 2.720 50 30 FFEAHN COc1cccc(NC(=O)C(C#N)C(=O)c2cccc(C)c2[N+](=O)[O-])c1 ZINC000103503657 526198563 /nfs/dbraw/zinc/19/85/63/526198563.db2.gz QEJVVSKKBQHTRA-OAHLLOKOSA-N 0 3 353.334 2.873 50 30 FFEAHN CN(C)CCn1nnc2cc(-c3noc(-c4ccc(C#N)cc4)n3)ccc21 ZINC000065254988 205330074 /nfs/dbraw/zinc/33/00/74/205330074.db2.gz ONCYPEMKHFDZQZ-UHFFFAOYSA-N 0 3 359.393 2.582 50 30 FFEAHN C#CCOC[C@H](O)CN(Cc1ccc(C)cc1)Cc1ccc2c(c1)OCO2 ZINC000036101944 518311179 /nfs/dbraw/zinc/31/11/79/518311179.db2.gz MDYCCQRPHNAUII-HXUWFJFHSA-N 0 3 367.445 2.737 50 30 FFEAHN CC(C)=CCN1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@H]1CCO ZINC000104318215 519426087 /nfs/dbraw/zinc/42/60/87/519426087.db2.gz USUCEBPIGBWLCO-JOCHJYFZSA-N 0 3 370.537 2.644 50 30 FFEAHN CC1CCN(C(=O)CON=C(N)c2ccccc2CN2CCCCC2)CC1 ZINC000070036591 520979113 /nfs/dbraw/zinc/97/91/13/520979113.db2.gz IRASFPXMEWJOMC-UHFFFAOYSA-N 0 3 372.513 2.568 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000019927879 524054637 /nfs/dbraw/zinc/05/46/37/524054637.db2.gz FNJLTWKSCXTBEN-GOSISDBHSA-N 0 3 365.433 2.612 50 30 FFEAHN Cc1c(C(=O)C(C#N)c2ccc(F)cn2)cnn1CCO[C@@H]1CCCCO1 ZINC000131145001 525669093 /nfs/dbraw/zinc/66/90/93/525669093.db2.gz AQPHPVRLHRLJNA-MAUKXSAKSA-N 0 3 372.400 2.759 50 30 FFEAHN Cc1c(C(=O)C(C#N)c2ccc(F)cn2)cnn1CCO[C@H]1CCCCO1 ZINC000131145204 525670757 /nfs/dbraw/zinc/67/07/57/525670757.db2.gz AQPHPVRLHRLJNA-YJBOKZPZSA-N 0 3 372.400 2.759 50 30 FFEAHN Cc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000020219553 525789248 /nfs/dbraw/zinc/78/92/48/525789248.db2.gz WAKFALAIJRJHID-QGZVFWFLSA-N 0 3 369.421 2.513 50 30 FFEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1 ZINC000104187794 525942493 /nfs/dbraw/zinc/94/24/93/525942493.db2.gz AVEZYXIEEUYHLF-SELCWUDQSA-N 0 3 368.433 2.961 50 30 FFEAHN C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CNCc1cccnc1 ZINC000003999469 206163918 /nfs/dbraw/zinc/16/39/18/206163918.db2.gz VQWYYIOVDKGSML-ZPMOIGASSA-N 0 3 356.466 2.698 50 30 biogenic FFEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@H]4CCCCNC4=O)[C@H]3C[C@@H]12 ZINC000012660030 206293452 /nfs/dbraw/zinc/29/34/52/206293452.db2.gz FNZXGPROFSMFFW-AWKGPRFZSA-N 0 3 360.498 2.559 50 30 biogenic FFEAHN C=CCC[C@@H](CN1CCCN(C)CC1)Oc1cc(N2CCCCC2)ncn1 ZINC000106717283 132373498 /nfs/dbraw/zinc/37/34/98/132373498.db2.gz IWEWIIQELOIEOC-IBGZPJMESA-N 0 3 373.545 2.818 50 30 FFEAHN N#Cc1ccc(N2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)nc1 ZINC000072151539 136142893 /nfs/dbraw/zinc/14/28/93/136142893.db2.gz RXGZGDJBHASLAA-FQEVSTJZSA-N 0 3 365.456 2.883 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccnc1 ZINC000019582314 263374430 /nfs/dbraw/zinc/37/44/30/263374430.db2.gz AYANXDOUVHIXID-INIZCTEOSA-N 0 3 371.462 2.673 50 30 FFEAHN CCN1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 ZINC000019911568 507204716 /nfs/dbraw/zinc/20/47/16/507204716.db2.gz ZCSOYUYDEXNKRD-UHFFFAOYSA-N 0 3 360.527 2.855 50 30 FFEAHN N#Cc1c(N)nc2c(c1-c1cccn1-c1ccc(Cl)cn1)CNCC2 ZINC000072148346 507758802 /nfs/dbraw/zinc/75/88/02/507758802.db2.gz UYVKKPKVTCGJEV-UHFFFAOYSA-N 0 3 350.813 2.687 50 30 FFEAHN N#CC(C(=O)CCCNC(=O)c1ccc(F)cc1F)c1ccc(F)cn1 ZINC000080420562 508071324 /nfs/dbraw/zinc/07/13/24/508071324.db2.gz ZRWGMEJXVJCSEA-CQSZACIVSA-N 0 3 361.323 2.885 50 30 FFEAHN COCCN[C@@H](c1ccc(C#N)cc1)[C@@H]1CCN(Cc2ccccc2)C1=O ZINC000096663697 508215379 /nfs/dbraw/zinc/21/53/79/508215379.db2.gz WWOFVAWCDSLEKV-SFTDATJTSA-N 0 3 363.461 2.884 50 30 FFEAHN C#CCNC(=O)[C@H](C)N[C@H](C)c1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000056207119 506962815 /nfs/dbraw/zinc/96/28/15/506962815.db2.gz NAYTYNLIIXJKQZ-CABCVRRESA-N 0 3 367.424 2.867 50 30 FFEAHN CC(C)NC(c1ccc(N2CCCC2)cc1)=c1ccc(=C(C#N)C#N)cc1 ZINC000019287796 507163156 /nfs/dbraw/zinc/16/31/56/507163156.db2.gz HJDCJPMSDXYJTQ-UHFFFAOYSA-N 0 3 356.473 2.639 50 30 FFEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCSCC3)C(=O)O[C@@H]1C2 ZINC000061992852 507648911 /nfs/dbraw/zinc/64/89/11/507648911.db2.gz ISRUYQDZFXREJX-GJWPJNNNSA-N 0 3 351.512 2.562 50 30 biogenic FFEAHN N#Cc1ccc(NC(=O)CCCN2CCN(C3CCSCC3)CC2)cc1 ZINC000244774072 509869041 /nfs/dbraw/zinc/86/90/41/509869041.db2.gz PNHHVGJAYDEKHU-UHFFFAOYSA-N 0 3 372.538 2.790 50 30 FFEAHN C=CCOC[C@H](O)CN(Cc1ccccc1)Cc1ccc2c(c1)OCO2 ZINC000036103571 518993881 /nfs/dbraw/zinc/99/38/81/518993881.db2.gz DCGOAUWTXWZBIN-LJQANCHMSA-N 0 3 355.434 2.981 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccncc1 ZINC000019884964 524055356 /nfs/dbraw/zinc/05/53/56/524055356.db2.gz NDPNZZSIYWRFDE-MRXNPFEDSA-N 0 3 371.462 2.673 50 30 FFEAHN O=C(NCc1ccccc1)C1CCN(Cc2cc(C#CCO)cs2)CC1 ZINC000216550626 526732407 /nfs/dbraw/zinc/73/24/07/526732407.db2.gz LDFLZHLZMURNSC-UHFFFAOYSA-N 0 3 368.502 2.620 50 30 FFEAHN CC1CCN([C@H](CNC(=O)N2CC[C@](F)(CO)C2)c2cccs2)CC1 ZINC000328711673 729794944 /nfs/dbraw/zinc/79/49/44/729794944.db2.gz RLFJDYWNAVUJDU-CRAIPNDOSA-N 0 3 369.506 2.841 50 30 FFEAHN CCN(C[C@H]1CCN(CC)C1)S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000952970789 740471873 /nfs/dbraw/zinc/47/18/73/740471873.db2.gz TWRAPBZBRHOMNB-AWEZNQCLSA-N 0 3 355.891 2.564 50 30 FFEAHN CCCCCCCC(=O)N1CCN(C(=O)[C@@H](N)Cc2ccccc2)C[C@H]1C ZINC000102992523 222317929 /nfs/dbraw/zinc/31/79/29/222317929.db2.gz HGMNSYXEYAVEMU-QUCCMNQESA-N 0 3 373.541 2.976 50 30 FFEAHN COc1cccc2c1OC[C@@H](NCc1ccc(C#Cc3cncnc3)cc1)C2 ZINC000015065308 507016167 /nfs/dbraw/zinc/01/61/67/507016167.db2.gz INFYYRHFHJKZKV-NRFANRHFSA-N 0 3 371.440 2.978 50 30 FFEAHN C=CCN1CC[C@@H](CNC(=O)N2CCC(c3nc(C(C)C)no3)CC2)C1 ZINC000584901544 518530907 /nfs/dbraw/zinc/53/09/07/518530907.db2.gz CHOJPDUGCNKAGJ-HNNXBMFYSA-N 0 3 361.490 2.590 50 30 FFEAHN CN(C)Cc1nnc(C2CCN(Cc3cccc(C#N)c3)CC2)n1C1CC1 ZINC000082145892 521937779 /nfs/dbraw/zinc/93/77/79/521937779.db2.gz VQSSBJQSYHMPOV-UHFFFAOYSA-N 0 3 364.497 2.926 50 30 FFEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1 ZINC000104187792 525946177 /nfs/dbraw/zinc/94/61/77/525946177.db2.gz AVEZYXIEEUYHLF-GHNGSUTGSA-N 0 3 368.433 2.961 50 30 FFEAHN CC(C)(O)C#Cc1ccc(CN2CCN(CC(C)(C)C)[C@H](CCO)C2)cc1 ZINC000104364096 206238006 /nfs/dbraw/zinc/23/80/06/206238006.db2.gz CUJJEJIKUSSUIX-OAQYLSRUSA-N 0 3 372.553 2.724 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccs1 ZINC000008771824 263357217 /nfs/dbraw/zinc/35/72/17/263357217.db2.gz UYRNCUNPWMIHHP-DPEHCCBOSA-N 0 3 360.435 2.715 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccncc1 ZINC000019884091 507204913 /nfs/dbraw/zinc/20/49/13/507204913.db2.gz UWSGAXZROWZFHU-SFHVURJKSA-N 0 3 365.433 2.612 50 30 FFEAHN CN1[C@@H]2CC[C@H]1Cc1nc(N)c(C#N)c(-c3ccc([O-])c(C[NH+](C)C)c3)c12 ZINC000071747846 507711008 /nfs/dbraw/zinc/71/10/08/507711008.db2.gz MWFZRQPEGBXABM-WMLDXEAASA-N 0 3 363.465 2.661 50 30 FFEAHN N#Cc1ccccc1N1CCN(C[C@@H]2CC(=O)N(c3ccccc3)C2)CC1 ZINC000299796699 511684439 /nfs/dbraw/zinc/68/44/39/511684439.db2.gz OGKXEGRCTOBCFS-SFHVURJKSA-N 0 3 360.461 2.733 50 30 FFEAHN C#CCOC[C@H](O)CN(Cc1ccccc1)Cc1ccc(OC)c(OC)c1 ZINC000036095782 518312101 /nfs/dbraw/zinc/31/21/01/518312101.db2.gz IECQWYQTXPOHCF-HXUWFJFHSA-N 0 3 369.461 2.717 50 30 FFEAHN Cc1c(C(=O)C(C#N)c2ccc(F)cn2)cnn1CCO[C@@H]1CCCCO1 ZINC000131145424 525670708 /nfs/dbraw/zinc/67/07/08/525670708.db2.gz AQPHPVRLHRLJNA-CRAIPNDOSA-N 0 3 372.400 2.759 50 30 FFEAHN Cc1cccc(NC(=O)C2CCN(CCOc3ccccc3C#N)CC2)n1 ZINC000058163376 205252059 /nfs/dbraw/zinc/25/20/59/205252059.db2.gz MRDXTWZNOWYZRP-UHFFFAOYSA-N 0 3 364.449 2.991 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccnc1 ZINC000006812677 506510552 /nfs/dbraw/zinc/51/05/52/506510552.db2.gz DLBUKUVITCGQPP-UYTDBDHRSA-N 0 3 371.462 2.517 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccs1 ZINC000013733874 506955231 /nfs/dbraw/zinc/95/52/31/506955231.db2.gz IEENCCKORPEHJU-INIZCTEOSA-N 0 3 371.462 2.673 50 30 FFEAHN C#CCNC(=O)[C@@H](C)N[C@@H](C)c1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000056207120 506962245 /nfs/dbraw/zinc/96/22/45/506962245.db2.gz NAYTYNLIIXJKQZ-LSDHHAIUSA-N 0 3 367.424 2.867 50 30 FFEAHN COc1ncc(-c2cc(-c3cc(CN(C)C)cs3)nc(N)c2C#N)cn1 ZINC000071750014 507710681 /nfs/dbraw/zinc/71/06/81/507710681.db2.gz AVDSBRAZOFGTNG-UHFFFAOYSA-N 0 3 366.450 2.791 50 30 FFEAHN CN(C)CCn1ccnc1[C@@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000095363317 508177102 /nfs/dbraw/zinc/17/71/02/508177102.db2.gz OGCNDNJVEVBNIR-QGZVFWFLSA-N 0 3 366.469 2.728 50 30 FFEAHN C[C@@]1(O)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]1O ZINC000096153374 508208904 /nfs/dbraw/zinc/20/89/04/508208904.db2.gz WYRMBKUQFMGZPG-LEWJYISDSA-N 0 3 350.462 2.704 50 30 FFEAHN C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](NCc1ccc(F)cc1)C2 ZINC000020601619 507226961 /nfs/dbraw/zinc/22/69/61/507226961.db2.gz REYSGYAEADUOIZ-INIZCTEOSA-N 0 3 356.445 2.557 50 30 FFEAHN C[C@@H](C(=O)N1CCCCCC1)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000021406367 507254252 /nfs/dbraw/zinc/25/42/52/507254252.db2.gz MQUVHEDNGFTCBK-IBGZPJMESA-N 0 3 368.525 2.857 50 30 FFEAHN C=CCOc1ccccc1CN[C@@H]1C[C@@H](C(=O)NC(C)C)N(C(C)C)C1 ZINC000023363075 507346701 /nfs/dbraw/zinc/34/67/01/507346701.db2.gz PUCDVOFAUUANGL-MOPGFXCFSA-N 0 3 359.514 2.717 50 30 FFEAHN N#Cc1cccc(CN2CCC(c3n[nH]c(=O)n3Cc3ccccc3)CC2)c1 ZINC000071779883 507715774 /nfs/dbraw/zinc/71/57/74/507715774.db2.gz LZUTWLVLJSXGQQ-UHFFFAOYSA-N 0 3 373.460 2.871 50 30 FFEAHN C=CCNCc1ccc(OCc2ccc3c(c2)n(C)c(=O)n3C)c(OC)c1 ZINC000016363961 518952463 /nfs/dbraw/zinc/95/24/63/518952463.db2.gz KZMYJKLOEWOPLB-UHFFFAOYSA-N 0 3 367.449 2.740 50 30 FFEAHN COc1cc(Cl)c(C)cc1NC(=O)C(C#N)C(=O)CCc1cnn(C)c1 ZINC000103619772 522515275 /nfs/dbraw/zinc/51/52/75/522515275.db2.gz ILOJDXRQBCOBNP-ZDUSSCGKSA-N 0 3 374.828 2.671 50 30 FFEAHN Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000019884681 525984945 /nfs/dbraw/zinc/98/49/45/525984945.db2.gz FCESQUBFKOVFQR-INIZCTEOSA-N 0 3 358.394 2.711 50 30 FFEAHN C#CCNC(=O)[C@@H](C)N[C@H](C)c1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000056207121 506962686 /nfs/dbraw/zinc/96/26/86/506962686.db2.gz NAYTYNLIIXJKQZ-HUUCEWRRSA-N 0 3 367.424 2.867 50 30 FFEAHN CC(C)(C)OC(=O)NCCCN1CCCN(c2ccccc2C#N)CC1 ZINC000253420566 509880620 /nfs/dbraw/zinc/88/06/20/509880620.db2.gz YJTVUPGXYAHZRE-UHFFFAOYSA-N 0 3 358.486 2.985 50 30 FFEAHN CO[C@H]1CN(C2CCN(Cc3ccc(C#N)cc3)CC2)[C@H]1c1cccnc1 ZINC000575554433 518230640 /nfs/dbraw/zinc/23/06/40/518230640.db2.gz CSIBUHNAJUBOGK-VXKWHMMOSA-N 0 3 362.477 2.990 50 30 FFEAHN Cc1c(CN2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)cc(C#N)n1C ZINC001529197596 1062221151 /nfs/dbraw/zinc/22/11/51/1062221151.db2.gz SUXGGVHQWJDRKW-XMSQKQJNSA-N 0 3 360.461 2.789 50 30 FFEAHN C=CCn1c2cc3c(cc2cc(CN2CCN(CC)CC2)c1=O)CCC3 ZINC000019810080 507201663 /nfs/dbraw/zinc/20/16/63/507201663.db2.gz JMZXYMQEKFZAKN-UHFFFAOYSA-N 0 3 351.494 2.814 50 30 FFEAHN N#Cc1cccnc1N1CCCN(CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000058226942 507390574 /nfs/dbraw/zinc/39/05/74/507390574.db2.gz KSQXQVPCMVTDPJ-UHFFFAOYSA-N 0 3 351.410 2.616 50 30 FFEAHN C#CCOC[C@@H](O)CN(Cc1ccc(F)cc1)Cc1ccc(OC)cc1 ZINC000036102390 518302629 /nfs/dbraw/zinc/30/26/29/518302629.db2.gz NGIHTQZDNQXDHH-FQEVSTJZSA-N 0 3 357.425 2.847 50 30 FFEAHN C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](N(C)Cc1ccco1)C2 ZINC000014747633 519287686 /nfs/dbraw/zinc/28/76/86/519287686.db2.gz NNCJMYRTQQSCQX-MRXNPFEDSA-N 0 3 368.481 2.887 50 30 FFEAHN N#Cc1ccc(N2CCC(NCc3cnn(Cc4ccccc4)c3)CC2)nc1 ZINC000095502226 132212238 /nfs/dbraw/zinc/21/22/38/132212238.db2.gz RBYNCWNRLXPSTN-UHFFFAOYSA-N 0 3 372.476 2.957 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccco1 ZINC000019582276 263374482 /nfs/dbraw/zinc/37/44/82/263374482.db2.gz PNSUOVGSXPPIAE-QGZVFWFLSA-N 0 3 354.406 2.810 50 30 FFEAHN CN1C(=O)N(c2ccccc2)C(=[N+]([O-])Cc2ccc3nonc3c2)C1(C)C ZINC000006050306 506465130 /nfs/dbraw/zinc/46/51/30/506465130.db2.gz OGEHXVNDVJTEML-UXHMZNKVSA-N 0 3 365.393 2.829 50 30 FFEAHN O=C1C[C@H](NCc2ccc(C#CCCO)cc2)CN1C1CCCCCC1 ZINC000012703387 506889491 /nfs/dbraw/zinc/88/94/91/506889491.db2.gz CZDJNHGWJNPEPS-FQEVSTJZSA-N 0 3 354.494 2.834 50 30 FFEAHN Cc1csc(C2=C(N)N(C3CCN(Cc4ccccc4)CC3)CC2=O)n1 ZINC000013728337 506953679 /nfs/dbraw/zinc/95/36/79/506953679.db2.gz LQEIECJQOKYURM-UHFFFAOYSA-N 0 3 368.506 2.628 50 30 FFEAHN COc1cccc2c1OC[C@H](NCc1ccc(C#Cc3cncnc3)cc1)C2 ZINC000015065307 507015083 /nfs/dbraw/zinc/01/50/83/507015083.db2.gz INFYYRHFHJKZKV-OAQYLSRUSA-N 0 3 371.440 2.978 50 30 FFEAHN COc1ccc2c(c1)[nH]nc2-c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1C ZINC000071761035 507713595 /nfs/dbraw/zinc/71/35/95/507713595.db2.gz WVUXUJCQCCRXPB-MGPLVRAMSA-N 0 3 360.421 2.779 50 30 FFEAHN CSCCCN1C(=O)CC[C@H]2CN(Cc3cc(C#N)n(C)c3C)CC[C@H]21 ZINC000072476113 507795918 /nfs/dbraw/zinc/79/59/18/507795918.db2.gz DDXSTURULZREFK-QFBILLFUSA-N 0 3 374.554 2.771 50 30 FFEAHN Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000104228749 525982448 /nfs/dbraw/zinc/98/24/48/525982448.db2.gz UXGLPOUZYDPUOZ-UYTDBDHRSA-N 0 3 358.394 2.554 50 30 FFEAHN CNC(=O)c1ccc(CN[C@@H]2CCCN(c3ccc(C#N)cc3F)C2)cc1 ZINC000109351798 536427460 /nfs/dbraw/zinc/42/74/60/536427460.db2.gz DLWQTJRQSJLVDQ-GOSISDBHSA-N 0 3 366.440 2.816 50 30 FFEAHN CC(C)N1CC[C@@H](NC(=N)SCc2ncc(-c3cccs3)o2)C1=O ZINC000095946489 728480364 /nfs/dbraw/zinc/48/03/64/728480364.db2.gz FFYVOFZYLDHQDW-LLVKDONJSA-N 0 3 364.496 2.960 50 30 FFEAHN N#Cc1ccc(NC(=O)c2ccc(CN3CCCC[C@H]3CCO)cc2)cn1 ZINC000065380652 506290439 /nfs/dbraw/zinc/29/04/39/506290439.db2.gz XBOBAHYSOUABPL-FQEVSTJZSA-N 0 3 364.449 2.942 50 30 FFEAHN N#Cc1cc2c(ccn(C[C@@H](c3ccccc3)N3CCCCC3)c2=O)[nH]c1=O ZINC000067674765 506970895 /nfs/dbraw/zinc/97/08/95/506970895.db2.gz QGYYHDWYRMRLGL-FQEVSTJZSA-N 0 3 374.444 2.789 50 30 FFEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1cccc(F)c1 ZINC000017163284 507116897 /nfs/dbraw/zinc/11/68/97/507116897.db2.gz HHTZHWDAZBEMLB-GOSISDBHSA-N 0 3 368.408 2.966 50 30 FFEAHN CN1CCC(c2c(C#N)c(N)nc3c2CN(Cc2ccccc2)CC3)CC1 ZINC000072128272 507753071 /nfs/dbraw/zinc/75/30/71/507753071.db2.gz IREMSYOUFXEQLU-UHFFFAOYSA-N 0 3 361.493 2.903 50 30 FFEAHN C=CCN1CCC(Oc2ccc(C(=O)NCCOC)cc2Cl)CC1 ZINC000095505297 508191753 /nfs/dbraw/zinc/19/17/53/508191753.db2.gz LVWYRASTSKNNQN-UHFFFAOYSA-N 0 3 352.862 2.745 50 30 FFEAHN C=CCN1CC[C@H](CNC(=O)N2CCC(Oc3ccccc3OC)CC2)C1 ZINC000584900817 518530981 /nfs/dbraw/zinc/53/09/81/518530981.db2.gz MNDGPEINSDTINB-QGZVFWFLSA-N 0 3 373.497 2.756 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccccc1 ZINC000006787091 524054089 /nfs/dbraw/zinc/05/40/89/524054089.db2.gz AJUROQXBJKEADA-GROYHEBESA-N 0 3 354.406 2.653 50 30 FFEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)o1 ZINC000013569845 526022236 /nfs/dbraw/zinc/02/22/36/526022236.db2.gz DXGUHZMWBMUKCE-QGZVFWFLSA-N 0 3 369.421 2.513 50 30 FFEAHN N#Cc1ccc(NC(=O)CCN2CCN(CCc3cccs3)CC2)cc1 ZINC000058178788 526649563 /nfs/dbraw/zinc/64/95/63/526649563.db2.gz CLJIBMNULOBNES-UHFFFAOYSA-N 0 3 368.506 2.809 50 30 FFEAHN N#Cc1nnc2ccccc2c1N1CC[C@H](OCCN2CCCCC2)C1 ZINC000084587600 526799725 /nfs/dbraw/zinc/79/97/25/526799725.db2.gz RWFXTVGYEOBGRB-INIZCTEOSA-N 0 3 351.454 2.583 50 30 FFEAHN OCC#Cc1csc(-c2cn([C@H]3CCN(Cc4ccccc4)C3)nn2)c1 ZINC000091412039 527521241 /nfs/dbraw/zinc/52/12/41/527521241.db2.gz NBOSNRRZAJKWBY-SFHVURJKSA-N 0 3 364.474 2.797 50 30 FFEAHN CCN1CCC[C@@H]1CNC(=O)CCC1CCN(c2ccc(C#N)cn2)CC1 ZINC000095519822 535559669 /nfs/dbraw/zinc/55/96/69/535559669.db2.gz XRTBREZPKDBKKN-LJQANCHMSA-N 0 3 369.513 2.550 50 30 FFEAHN CCN1CCC[C@@H]1CNC(=O)CCC1CCN(c2ncccc2C#N)CC1 ZINC000095497703 535561229 /nfs/dbraw/zinc/56/12/29/535561229.db2.gz UMERTMGQIPWFSB-LJQANCHMSA-N 0 3 369.513 2.550 50 30 FFEAHN CN(C)Cc1ccccc1CN(C)C(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000952983096 1011036919 /nfs/dbraw/zinc/03/69/19/1011036919.db2.gz URXFFAXCXAJBDI-UHFFFAOYSA-N 0 3 354.450 2.736 50 30 FFEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000102494129 209235878 /nfs/dbraw/zinc/23/58/78/209235878.db2.gz JOSBVQBWPCMIGR-GHNGSUTGSA-N 0 3 350.418 2.670 50 30 FFEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CNCc1ccncc1 ZINC000004000073 506352673 /nfs/dbraw/zinc/35/26/73/506352673.db2.gz GSJFJISMQUTKQT-DOVHUEEUSA-N 0 3 356.466 2.698 50 30 biogenic FFEAHN Cc1cc(NC(=O)C2CCN(CCOc3ccc(C#N)cc3)CC2)no1 ZINC000024243964 507399869 /nfs/dbraw/zinc/39/98/69/507399869.db2.gz KNSLUOKNTMGFOB-UHFFFAOYSA-N 0 3 354.410 2.584 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccs1 ZINC000019927974 524055610 /nfs/dbraw/zinc/05/56/10/524055610.db2.gz QCOVMFKCDZTCKB-HNNXBMFYSA-N 0 3 360.435 2.871 50 30 FFEAHN CCN1CCC[C@H]1CNC(=O)CCC1CCN(c2ccc(C#N)cn2)CC1 ZINC000095519823 535599872 /nfs/dbraw/zinc/59/98/72/535599872.db2.gz XRTBREZPKDBKKN-IBGZPJMESA-N 0 3 369.513 2.550 50 30 FFEAHN N#Cc1cnc(NC(=O)c2cccc(CN3[C@@H]4CC[C@H]3C[C@@H](O)C4)c2)s1 ZINC000102224336 209233497 /nfs/dbraw/zinc/23/34/97/209233497.db2.gz PRLBYXNDOIJXAY-ZSHCYNCHSA-N 0 3 368.462 2.755 50 30 FFEAHN CN1CC[C@@H](C(=O)C(C#N)c2ncc(C(F)(F)F)cc2Cl)CC1=O ZINC000041549650 208283653 /nfs/dbraw/zinc/28/36/53/208283653.db2.gz ZZRIZAHXUDQBPK-PSASIEDQSA-N 0 3 359.735 2.798 50 30 FFEAHN CN(C)CCNc1oc(COc2ccc(Br)cc2)nc1C#N ZINC000000934588 506241003 /nfs/dbraw/zinc/24/10/03/506241003.db2.gz USOHLXRIHMQDSN-UHFFFAOYSA-N 0 3 365.231 2.861 50 30 FFEAHN N#Cc1ccc(N2CCC[C@@H](NCc3cccc(C(N)=O)c3)C2)c(F)c1 ZINC000109351992 570916120 /nfs/dbraw/zinc/91/61/20/570916120.db2.gz PPMSZHSOWFBKKW-QGZVFWFLSA-N 0 3 352.413 2.555 50 30 FFEAHN COc1cc(/C=C/c2nc(C#N)c(NCCN(C)C)o2)cc(OC)c1OC ZINC000008374226 207231432 /nfs/dbraw/zinc/23/14/32/207231432.db2.gz NAZFAJPLHZKISR-VOTSOKGWSA-N 0 3 372.425 2.716 50 30 FFEAHN COc1cc(C)c(CN(C)C[C@H](O)COc2ccc(C#N)cc2)cc1OC ZINC000009375937 207269886 /nfs/dbraw/zinc/26/98/86/207269886.db2.gz WRWPSDZKDVPDKB-SFHVURJKSA-N 0 3 370.449 2.756 50 30 FFEAHN CCOC(=O)c1nc(C(C#N)c2nc3ccccc3n2C)ncc1Cl ZINC000000642523 506227002 /nfs/dbraw/zinc/22/70/02/506227002.db2.gz RJAYVDFUESYFCN-JTQLQIEISA-N 0 3 355.785 2.849 50 30 FFEAHN COc1nccc(-c2cccc(C(=O)NCCN3CCCCC3)c2)c1C#N ZINC000299778627 511677371 /nfs/dbraw/zinc/67/73/71/511677371.db2.gz QTVMFNCPWCHAIS-UHFFFAOYSA-N 0 3 364.449 2.845 50 30 FFEAHN CCc1ccc(NC(=O)C(C#N)C(=O)C2CCN(C(=O)C3CC3)CC2)cc1 ZINC000103504557 523989419 /nfs/dbraw/zinc/98/94/19/523989419.db2.gz UUPVHMQNCGGLFL-GOSISDBHSA-N 0 3 367.449 2.545 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccco1 ZINC000005445172 524054258 /nfs/dbraw/zinc/05/42/58/524054258.db2.gz IGXXFLBLZNMKGM-HVESIFNPSA-N 0 3 354.406 2.653 50 30 FFEAHN N#Cc1ccc(CSCC(=O)N2CCN(c3ccncc3)CC2)cc1 ZINC000047773998 570930427 /nfs/dbraw/zinc/93/04/27/570930427.db2.gz QTFCFGPHTPLRJN-UHFFFAOYSA-N 0 3 352.463 2.535 50 30 FFEAHN COc1cc(C)c(CN(C)C[C@@H](O)COc2ccc(C#N)cc2)cc1OC ZINC000009375938 207270130 /nfs/dbraw/zinc/27/01/30/207270130.db2.gz WRWPSDZKDVPDKB-GOSISDBHSA-N 0 3 370.449 2.756 50 30 FFEAHN O=C1C[C@@H](NCc2ccc(C#CCCO)cc2)CN1C1CCCCCC1 ZINC000012703392 506889322 /nfs/dbraw/zinc/88/93/22/506889322.db2.gz CZDJNHGWJNPEPS-HXUWFJFHSA-N 0 3 354.494 2.834 50 30 FFEAHN C=C(C)COc1ccc2c(C)c(CCC(=O)NCCN(C)C)c(=O)oc2c1 ZINC000012891944 506912272 /nfs/dbraw/zinc/91/22/72/506912272.db2.gz OHSXCKICSYJBAN-UHFFFAOYSA-N 0 3 372.465 2.667 50 30 biogenic FFEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000019582795 507182885 /nfs/dbraw/zinc/18/28/85/507182885.db2.gz SMTCNGSZCHWCLS-SFHVURJKSA-N 0 3 350.418 2.827 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccco1 ZINC000004427126 524054039 /nfs/dbraw/zinc/05/40/39/524054039.db2.gz WHVCJBLUQCCOBF-HVESIFNPSA-N 0 3 372.396 2.792 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccco1 ZINC000019882566 524054707 /nfs/dbraw/zinc/05/47/07/524054707.db2.gz OAHUCMQJANXRCR-KRWDZBQOSA-N 0 3 372.396 2.949 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1 ZINC000019927876 524055073 /nfs/dbraw/zinc/05/50/73/524055073.db2.gz FNJLTWKSCXTBEN-SFHVURJKSA-N 0 3 365.433 2.612 50 30 FFEAHN CN(C)C(=O)C[C@@H]1CCOC2(CCN(Cc3cccc(C#N)c3)CC2)C1 ZINC000581785484 999944220 /nfs/dbraw/zinc/94/42/20/999944220.db2.gz CLQLIUKTNRSQMW-KRWDZBQOSA-N 0 3 355.482 2.798 50 30 FFEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1cccc(F)c1 ZINC000102929615 209243746 /nfs/dbraw/zinc/24/37/46/209243746.db2.gz WKOMKVROLYVYLP-GHNGSUTGSA-N 0 3 368.408 2.809 50 30 FFEAHN COc1ccc(-n2cc(O)c(-c3nc4ccccc4[nH]3)c2N)cc1Cl ZINC000005009262 207071392 /nfs/dbraw/zinc/07/13/92/207071392.db2.gz FADISIAYCGVDKH-UHFFFAOYSA-N 0 3 354.797 2.942 50 30 FFEAHN CCN(CC)CC(=O)N(C)[C@](C#N)(c1ccc(OC)c(OC)c1)C(C)C ZINC000005591565 207108526 /nfs/dbraw/zinc/10/85/26/207108526.db2.gz HSZOKSIISLTYDO-FQEVSTJZSA-N 0 3 361.486 2.879 50 30 FFEAHN CCN1CCN(C(=O)CCC2CCN(Cc3cccc(C#N)c3)CC2)CC1 ZINC000095501822 209063242 /nfs/dbraw/zinc/06/32/42/209063242.db2.gz FBFVKHXRBGGPOW-UHFFFAOYSA-N 0 3 368.525 2.715 50 30 FFEAHN Cc1ccccc1NC(=O)[C@@H]1c2cccc[n+]2CC(=O)N1c1ccccc1[O-] ZINC000005006451 132825939 /nfs/dbraw/zinc/82/59/39/132825939.db2.gz MDQBJPJQZHIIFN-NRFANRHFSA-O 0 3 374.420 2.715 50 30 FFEAHN CN(C)C[C@H](O)COc1ccc(NC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000058202777 507385369 /nfs/dbraw/zinc/38/53/69/507385369.db2.gz IICDQBVKSWXOKZ-KRWDZBQOSA-N 0 3 354.410 2.504 50 30 FFEAHN C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCSCC1 ZINC000061992851 507650318 /nfs/dbraw/zinc/65/03/18/507650318.db2.gz ISRUYQDZFXREJX-INRFCZIPSA-N 0 3 351.512 2.562 50 30 biogenic FFEAHN C=CCN1CC[C@]2(CN(Cc3ccc(F)cc3C)CCN2C)CCC1=O ZINC000091651570 507999562 /nfs/dbraw/zinc/99/95/62/507999562.db2.gz WYNXWSSIADOVFV-NRFANRHFSA-N 0 3 359.489 2.819 50 30 FFEAHN Cc1cnc([C@H](C)CNC(=O)N2CCN(C3CCOCC3)C[C@H]2C)s1 ZINC000330220818 510940619 /nfs/dbraw/zinc/94/06/19/510940619.db2.gz LCKQDDGLZQBNPF-ZIAGYGMSSA-N 0 3 366.531 2.654 50 30 FFEAHN C#CCN1CCC(C(=O)NC[C@H]2CCN(c3ccc(Cl)cc3)C2)CC1 ZINC000065512972 518267297 /nfs/dbraw/zinc/26/72/97/518267297.db2.gz DASJMYKBNWMKJB-MRXNPFEDSA-N 0 3 359.901 2.628 50 30 FFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccccn1 ZINC000020233422 520661029 /nfs/dbraw/zinc/66/10/29/520661029.db2.gz IJXNAKPSZKRICO-KRWDZBQOSA-N 0 3 369.421 2.595 50 30 FFEAHN CN(C)[C@@H](CNC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1 ZINC000003477798 522022198 /nfs/dbraw/zinc/02/21/98/522022198.db2.gz MNMGFKKWTVCTCJ-SFHVURJKSA-N 0 3 350.422 2.571 50 30 FFEAHN CN(C)C1(C#N)CCN(C(=O)C2(C)CCN(Cc3ccccc3)CC2)CC1 ZINC000225410926 524034933 /nfs/dbraw/zinc/03/49/33/524034933.db2.gz ARTFKQULZHRUMD-UHFFFAOYSA-N 0 3 368.525 2.735 50 30 FFEAHN Cc1sc2[nH]c(CCNCc3cc(C#N)n(C)c3C)nc(=O)c2c1C ZINC000952869063 1011001348 /nfs/dbraw/zinc/00/13/48/1011001348.db2.gz HLHFZJGJOXWPNL-UHFFFAOYSA-N 0 3 355.467 2.865 50 30 FFEAHN CC(C)(O)C#Cc1ccc(CN2CCN(C3CCCC3)[C@@H](CCO)C2)cc1 ZINC000019607701 210156197 /nfs/dbraw/zinc/15/61/97/210156197.db2.gz PENUBTJXVUCTJO-QFIPXVFZSA-N 0 3 370.537 2.620 50 30 FFEAHN C=CCNc1nc(COCC)nc2c1CCN(Cc1ccncc1)CC2 ZINC000072474455 210066361 /nfs/dbraw/zinc/06/63/61/210066361.db2.gz GJHQHWOKIUZQAH-UHFFFAOYSA-N 0 3 353.470 2.607 50 30 FFEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CNCc3ccncc3)C(=O)O[C@@H]1C2 ZINC000012664318 220016965 /nfs/dbraw/zinc/01/69/65/220016965.db2.gz GSJFJISMQUTKQT-WHHPXKAQSA-N 0 3 356.466 2.698 50 30 biogenic FFEAHN C=CCN(CC=C)c1nc2ccccc2nc1C(C#N)C(=O)OCCOC ZINC000002300740 210390787 /nfs/dbraw/zinc/39/07/87/210390787.db2.gz ACVMJYMVYNOSNH-HNNXBMFYSA-N 0 3 366.421 2.605 50 30 FFEAHN COc1c(CN[C@H]2CCCN(c3ccc(C#N)cc3F)C2)c(C)nn1C ZINC000109351935 132306574 /nfs/dbraw/zinc/30/65/74/132306574.db2.gz QVBALKVWAZDSCV-HNNXBMFYSA-N 0 3 357.433 2.507 50 30 FFEAHN N#Cc1cc2c(nc1N1CCN(C3CCCC3)[C@H](CCO)C1)CCCC2 ZINC000072481213 136149745 /nfs/dbraw/zinc/14/97/45/136149745.db2.gz NFGOUZJULGFVJU-LJQANCHMSA-N 0 3 354.498 2.648 50 30 FFEAHN C=CCN1CC[C@@H](CNC(=O)Nc2cccc(-c3n[nH]c(CC)n3)c2)C1 ZINC000299781500 511679556 /nfs/dbraw/zinc/67/95/56/511679556.db2.gz ULXYRXZBOBXAKJ-AWEZNQCLSA-N 0 3 354.458 2.664 50 30 FFEAHN CN(C)C[C@]1(O)CCCN(C(=O)c2ccc(-c3cccc(C#N)c3)cc2)C1 ZINC000426683782 514015649 /nfs/dbraw/zinc/01/56/49/514015649.db2.gz IRGIZANPPOIZNJ-JOCHJYFZSA-N 0 3 363.461 2.754 50 30 FFEAHN C=CCOc1ccccc1CN1CCC(c2nnc(CN(C)C)n2C)CC1 ZINC000077378512 519069851 /nfs/dbraw/zinc/06/98/51/519069851.db2.gz UBSNSGHJSXDKEQ-UHFFFAOYSA-N 0 3 369.513 2.821 50 30 FFEAHN CC(C)(O)C#Cc1ccc(CN2CCCC[C@@H]2CN2CCOCC2)s1 ZINC000820608288 998465851 /nfs/dbraw/zinc/46/58/51/998465851.db2.gz IUOPPAWAJDYOLV-QGZVFWFLSA-N 0 3 362.539 2.557 50 30 FFEAHN C=CCN(CC=C)[C@H](CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])C(C)C ZINC000024842368 210161633 /nfs/dbraw/zinc/16/16/33/210161633.db2.gz RAHGBFLLDRVSQU-OAHLLOKOSA-N 0 3 371.441 2.713 50 30 FFEAHN C=CCNC(=O)CN[C@@H](Cc1ccc(OC)cc1)c1ccc(OC)cc1 ZINC000016695465 210146005 /nfs/dbraw/zinc/14/60/05/210146005.db2.gz CBCJJCWHJSLCIM-FQEVSTJZSA-N 0 3 354.450 2.879 50 30 FFEAHN CC(C)=CCN1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1CCO ZINC000019744208 263375575 /nfs/dbraw/zinc/37/55/75/263375575.db2.gz USUCEBPIGBWLCO-QFIPXVFZSA-N 0 3 370.537 2.644 50 30 FFEAHN Cn1c(CN2CCCC2)nnc1[C@H]1CCCN(Cc2cccc(C#N)c2)C1 ZINC000072423271 507787893 /nfs/dbraw/zinc/78/78/93/507787893.db2.gz UJQOKGKUMRKTEG-IBGZPJMESA-N 0 3 364.497 2.662 50 30 FFEAHN C#CCOC[C@@H](O)CN(Cc1ccccc1)Cc1ccc(OC)c(OC)c1 ZINC000036095781 518305501 /nfs/dbraw/zinc/30/55/01/518305501.db2.gz IECQWYQTXPOHCF-FQEVSTJZSA-N 0 3 369.461 2.717 50 30 FFEAHN C#C[C@H](OC(=O)C1CCN(c2ccccc2Br)C1=O)C1CC1 ZINC000089261387 518356456 /nfs/dbraw/zinc/35/64/56/518356456.db2.gz OGVAEUJWKMPILV-WFASDCNBSA-N 0 3 362.223 2.757 50 30 FFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccco1 ZINC000020057792 520661240 /nfs/dbraw/zinc/66/12/40/520661240.db2.gz XTSFDYOYFRWVTG-INIZCTEOSA-N 0 3 358.394 2.793 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccncc1 ZINC000104241271 524054150 /nfs/dbraw/zinc/05/41/50/524054150.db2.gz ONWLOZGEDHMCRM-UYTDBDHRSA-N 0 3 371.462 2.517 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccco1 ZINC000004427662 524054398 /nfs/dbraw/zinc/05/43/98/524054398.db2.gz CABLVWBFQVGBHF-DPEHCCBOSA-N 0 3 360.435 2.715 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccn1 ZINC000020230336 524055726 /nfs/dbraw/zinc/05/57/26/524055726.db2.gz UOSAEHLGRYTPCH-MRXNPFEDSA-N 0 3 371.462 2.673 50 30 FFEAHN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000004312054 525981202 /nfs/dbraw/zinc/98/12/02/525981202.db2.gz PXRNKTNOZLYXEO-GHNGSUTGSA-N 0 3 368.433 2.961 50 30 FFEAHN C=CCN1CC[C@@H](CNC(=O)N(C)CCc2nc3c(cccc3C)[nH]2)C1 ZINC000670447971 571351878 /nfs/dbraw/zinc/35/18/78/571351878.db2.gz VCCVFGJFEMVAGT-INIZCTEOSA-N 0 3 355.486 2.563 50 30 FFEAHN O=C1Oc2ccccc2C(=O)C1=CNC1CCN(Cc2ccccc2)CC1 ZINC000828327145 1011263687 /nfs/dbraw/zinc/26/36/87/1011263687.db2.gz CAPYXNGYOZZHRG-XMHGGMMESA-N 0 3 362.429 2.926 50 30 FFEAHN C#CCN1CCC(C(=O)Nc2ccc(I)cc2)CC1 ZINC000050028343 210061957 /nfs/dbraw/zinc/06/19/57/210061957.db2.gz KEBLXKLSPYMEQW-UHFFFAOYSA-N 0 3 368.218 2.575 50 30 FFEAHN Cc1ccc(NC(=O)N2CCCC[C@H]2CCN2CCN(C)CC2)cc1C#N ZINC000299776817 210022085 /nfs/dbraw/zinc/02/20/85/210022085.db2.gz DFPYKSFNRTVWKF-FQEVSTJZSA-N 0 3 369.513 2.891 50 30 FFEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4cccnc4)[C@H]3[C@@H]3O[C@]312 ZINC000012661428 220016617 /nfs/dbraw/zinc/01/66/17/220016617.db2.gz SDMKAJVSPMROMN-QIZAOCPXSA-N 0 3 356.466 2.697 50 30 biogenic FFEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CNCc3ccccn3)C(=O)O[C@@H]1C2 ZINC000012664331 220016880 /nfs/dbraw/zinc/01/68/80/220016880.db2.gz BBNOGWGUFLDUNV-WHHPXKAQSA-N 0 3 356.466 2.698 50 30 biogenic FFEAHN C=CCN(CC=C)c1nc2ccccc2nc1C(C#N)C(=O)OCCOC ZINC000002300741 210389697 /nfs/dbraw/zinc/38/96/97/210389697.db2.gz ACVMJYMVYNOSNH-OAHLLOKOSA-N 0 3 366.421 2.605 50 30 FFEAHN Cc1cc(C)n(-c2ccc(F)cc2-c2c(C#N)c(N)nc3c2CNCC3)n1 ZINC000072143853 221421844 /nfs/dbraw/zinc/42/18/44/221421844.db2.gz WNUUNYCPQNSPNF-UHFFFAOYSA-N 0 3 362.412 2.790 50 30 FFEAHN N#Cc1cccnc1N1CCN(Cc2cc(CN3CCCC3)cs2)CC1 ZINC000220432613 132275941 /nfs/dbraw/zinc/27/59/41/132275941.db2.gz OMASTLIZQTXTLZ-UHFFFAOYSA-N 0 3 367.522 2.933 50 30 FFEAHN N#Cc1ccccc1OCC(=O)NC[C@@H](c1cccs1)N1CCCC1 ZINC000032763246 506290933 /nfs/dbraw/zinc/29/09/33/506290933.db2.gz HJORAHFQQBLWIJ-INIZCTEOSA-N 0 3 355.463 2.952 50 30 FFEAHN N#Cc1c(N)nc2c(c1-c1c(-c3ccccc3)nc3ncccn31)CNCC2 ZINC000072155906 507762317 /nfs/dbraw/zinc/76/23/17/507762317.db2.gz JTRGUXQIILXGCW-UHFFFAOYSA-N 0 3 367.416 2.558 50 30 FFEAHN CN(C)CCn1ccnc1C1CCN(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000091807569 508014285 /nfs/dbraw/zinc/01/42/85/508014285.db2.gz ALROMYASPGXDEX-UHFFFAOYSA-N 0 3 366.469 2.728 50 30 FFEAHN N#Cc1ccccc1N1CCN(C[C@H]2CC(=O)N(c3ccccc3)C2)CC1 ZINC000299796690 511684514 /nfs/dbraw/zinc/68/45/14/511684514.db2.gz OGKXEGRCTOBCFS-GOSISDBHSA-N 0 3 360.461 2.733 50 30 FFEAHN C=C(C)CN1CCC(NC(=O)NCCc2ccc(OC)c(OC)c2)CC1 ZINC000078533112 518604812 /nfs/dbraw/zinc/60/48/12/518604812.db2.gz DSZLXKXXGKQDNJ-UHFFFAOYSA-N 0 3 361.486 2.586 50 30 FFEAHN CC1CCN(C(=O)CON=C(N)c2cccc(CN3CCCCC3)c2)CC1 ZINC000069977806 520979581 /nfs/dbraw/zinc/97/95/81/520979581.db2.gz DKEPXDWDPLOKLE-UHFFFAOYSA-N 0 3 372.513 2.568 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccccc1 ZINC000019927894 524054645 /nfs/dbraw/zinc/05/46/45/524054645.db2.gz AEIPTLWFWFNBJF-KRWDZBQOSA-N 0 3 354.406 2.810 50 30 FFEAHN C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](NCc1cc(F)cc(F)c1)C2 ZINC000014746445 210146961 /nfs/dbraw/zinc/14/69/61/210146961.db2.gz ATGCSFABKDZHOK-INIZCTEOSA-N 0 3 374.435 2.696 50 30 FFEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1cccc(F)c1 ZINC000102929613 222313480 /nfs/dbraw/zinc/31/34/80/222313480.db2.gz WKOMKVROLYVYLP-SELCWUDQSA-N 0 3 368.408 2.809 50 30 FFEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccncc4)[C@H]3[C@@H]3O[C@]312 ZINC000003999460 506352771 /nfs/dbraw/zinc/35/27/71/506352771.db2.gz AHOMDMPWVTZNJU-NWXZCIDWSA-N 0 3 356.466 2.697 50 30 biogenic FFEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CNCc1ccccn1 ZINC000004000088 506353218 /nfs/dbraw/zinc/35/32/18/506353218.db2.gz BBNOGWGUFLDUNV-DOVHUEEUSA-N 0 3 356.466 2.698 50 30 biogenic FFEAHN CCN(C[C@@H](O)COc1ccc(C#N)cc1)[C@H](COC)Cc1ccccc1 ZINC000076093776 508158139 /nfs/dbraw/zinc/15/81/39/508158139.db2.gz JWMSSXWFSFPMTJ-LEWJYISDSA-N 0 3 368.477 2.878 50 30 FFEAHN N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC2CSCCSC2)cc1 ZINC000222400429 509316004 /nfs/dbraw/zinc/31/60/04/509316004.db2.gz TXGLIDILKOOFCF-IAGOWNOFSA-N 0 3 350.509 2.533 50 30 FFEAHN CC(C)(O)C#Cc1ccc(CN2CCN(C3CCCC3)[C@H](CCO)C2)cc1 ZINC000036385592 519330531 /nfs/dbraw/zinc/33/05/31/519330531.db2.gz PENUBTJXVUCTJO-JOCHJYFZSA-N 0 3 370.537 2.620 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccn1 ZINC000019938508 524055097 /nfs/dbraw/zinc/05/50/97/524055097.db2.gz LRUNKFUXPZSYRH-SFHVURJKSA-N 0 3 365.433 2.612 50 30 FFEAHN CCN1CCC[C@H]1CNC(=O)CCC1CCN(c2ncccc2C#N)CC1 ZINC000095497704 535598955 /nfs/dbraw/zinc/59/89/55/535598955.db2.gz UMERTMGQIPWFSB-IBGZPJMESA-N 0 3 369.513 2.550 50 30 FFEAHN C=CCN1CC[C@]2(CN(Cc3ccc(OCC)cc3)CCN2C)CCC1=O ZINC000091594326 210073204 /nfs/dbraw/zinc/07/32/04/210073204.db2.gz GRYCQYGXWPJWFO-QFIPXVFZSA-N 0 3 371.525 2.770 50 30 FFEAHN CN(CCC(=O)Nc1sccc1C#N)Cc1ccc2c(c1)OCCO2 ZINC000021472420 211314779 /nfs/dbraw/zinc/31/47/79/211314779.db2.gz GSWQIVCYYKQQIM-UHFFFAOYSA-N 0 3 357.435 2.852 50 30 FFEAHN Cc1cc(C)c(C#N)c(N2CCC[C@@H](c3nccn3CCN(C)C)C2)n1 ZINC000095357982 132207573 /nfs/dbraw/zinc/20/75/73/132207573.db2.gz GBWHDVPWCJYCGP-QGZVFWFLSA-N 0 3 352.486 2.712 50 30 FFEAHN Cc1ccccc1NC(=O)[C@H]1c2cccc[n+]2CC(=O)N1c1ccccc1[O-] ZINC000005006455 506414510 /nfs/dbraw/zinc/41/45/10/506414510.db2.gz MDQBJPJQZHIIFN-OAQYLSRUSA-O 0 3 374.420 2.715 50 30 FFEAHN C=CCN1CC[C@]2(CN(CCSc3ccccc3)CCN2C)CCC1=O ZINC000091769565 518869690 /nfs/dbraw/zinc/86/96/90/518869690.db2.gz KAALUDFUFCWHKB-NRFANRHFSA-N 0 3 373.566 2.963 50 30 FFEAHN CN(C)C=Nc1ccc(S(=O)(=O)c2ccc(N=CN(C)C)cc2)cc1 ZINC000252637440 524042130 /nfs/dbraw/zinc/04/21/30/524042130.db2.gz XTFUZNKOLZFZEW-UHFFFAOYSA-N 0 3 358.467 2.962 50 30 FFEAHN C#CCOC[C@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1C ZINC000036104655 210169808 /nfs/dbraw/zinc/16/98/08/210169808.db2.gz NPWVBHVGODBTPL-HXUWFJFHSA-N 0 3 367.445 2.737 50 30 FFEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CNCc3cccnc3)C(=O)O[C@@H]1C2 ZINC000012659902 220017135 /nfs/dbraw/zinc/01/71/35/220017135.db2.gz VQWYYIOVDKGSML-WHHPXKAQSA-N 0 3 356.466 2.698 50 30 biogenic FFEAHN CN(C)CCNc1nc(Cl)c(C#N)c2c1CN(Cc1ccccc1)CC2 ZINC000022864358 211368893 /nfs/dbraw/zinc/36/88/93/211368893.db2.gz DJMKKINNBJZVPY-UHFFFAOYSA-N 0 3 369.900 2.560 50 30 FFEAHN CC[C@H](CNC(=O)COc1ccc(C#N)cc1)N1CCc2ccccc2C1 ZINC000032445992 506254756 /nfs/dbraw/zinc/25/47/56/506254756.db2.gz LGPZQZOVNMMUDY-HXUWFJFHSA-N 0 3 363.461 2.890 50 30 FFEAHN N#Cc1cccnc1N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1 ZINC000095371700 508179263 /nfs/dbraw/zinc/17/92/63/508179263.db2.gz MOYUBACTPFXIPG-IOMROCGXSA-N 0 3 374.444 2.749 50 30 FFEAHN C=CCOc1ccc(C(=O)NCC2(N3CCN(C)CC3)CCCCC2)cc1 ZINC000019902051 519027278 /nfs/dbraw/zinc/02/72/78/519027278.db2.gz ZOWLVTPGYCKFJB-UHFFFAOYSA-N 0 3 371.525 2.932 50 30 FFEAHN CN(C)[C@H](CNC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1 ZINC000003477801 522083452 /nfs/dbraw/zinc/08/34/52/522083452.db2.gz MNMGFKKWTVCTCJ-GOSISDBHSA-N 0 3 350.422 2.571 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(F)cc1 ZINC000006787078 524054008 /nfs/dbraw/zinc/05/40/08/524054008.db2.gz ATTYYIZKDGMAHB-GROYHEBESA-N 0 3 372.396 2.792 50 30 FFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccn1 ZINC000017207201 524055390 /nfs/dbraw/zinc/05/53/90/524055390.db2.gz UOSAEHLGRYTPCH-INIZCTEOSA-N 0 3 371.462 2.673 50 30 FFEAHN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000017139043 526022014 /nfs/dbraw/zinc/02/20/14/526022014.db2.gz NTCQKYPCXHNSSY-GOSISDBHSA-N 0 3 365.433 2.530 50 30 FFEAHN COc1ccc(C)cc1N1C[C@H](C(=O)N[C@@H](C)C2=CCN(C)CC2)CC1=O ZINC000329261265 512015911 /nfs/dbraw/zinc/01/59/11/512015911.db2.gz AVULQLCBFNAUGW-DOTOQJQBSA-N 0 3 371.481 2.963 50 30 FFEAHN COCCN1CC[C@@H](CNC(=O)c2cccc(-c3ccc(C#N)cc3)c2)C1 ZINC000426477477 513952718 /nfs/dbraw/zinc/95/27/18/513952718.db2.gz YNRUCHFDQBNLPG-SFHVURJKSA-N 0 3 363.461 2.923 50 30 FFEAHN C=CCOC[C@@H](O)CN(Cc1ccccc1)Cc1ccc2c(c1)OCO2 ZINC000036103573 518988625 /nfs/dbraw/zinc/98/86/25/518988625.db2.gz DCGOAUWTXWZBIN-IBGZPJMESA-N 0 3 355.434 2.981 50 30 FFEAHN NC(=O)c1cccc(CON=C(N)c2ccccc2CN2CCCCC2)c1 ZINC000070006962 527082174 /nfs/dbraw/zinc/08/21/74/527082174.db2.gz BOYVBGGKIVFTFL-UHFFFAOYSA-N 0 3 366.465 2.609 50 30 FFEAHN C=CCN1CC[C@@]2(CN(CCSc3ccccc3)CCN2C)CCC1=O ZINC000107414012 210140752 /nfs/dbraw/zinc/14/07/52/210140752.db2.gz KAALUDFUFCWHKB-OAQYLSRUSA-N 0 3 373.566 2.963 50 30 FFEAHN OCC#Cc1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccncc2)C3)cc1 ZINC000091746853 210074283 /nfs/dbraw/zinc/07/42/83/210074283.db2.gz YQZGLKTXXATESM-XZOQPEGZSA-N 0 3 361.489 2.522 50 30 FFEAHN CN(C)/C=N/c1ccc(S(=O)(=O)c2ccc(/N=C/N(C)C)cc2)cc1 ZINC000018212690 211195492 /nfs/dbraw/zinc/19/54/92/211195492.db2.gz XTFUZNKOLZFZEW-IWGRKNQJSA-N 0 3 358.467 2.962 50 30 FFEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)CC(OC)OC)[C@H]3C[C@@H]12 ZINC000061695587 221134406 /nfs/dbraw/zinc/13/44/06/221134406.db2.gz YHZOBPBMQMCRTE-ISIBIEBGSA-N 0 3 351.487 2.851 50 30 biogenic FFEAHN COC[C@H]1CCCN1Cc1ccc(C(=O)Nc2ccc(C#N)cn2)cc1 ZINC000065429400 221219354 /nfs/dbraw/zinc/21/93/54/221219354.db2.gz ZZZQHPYYTVPOHI-GOSISDBHSA-N 0 3 350.422 2.816 50 30 FFEAHN N#Cc1cccc(OCCN2CCC(NC(=O)c3cccs3)CC2)c1 ZINC000058178579 507380189 /nfs/dbraw/zinc/38/01/89/507380189.db2.gz JNSXRIYGCDZECY-UHFFFAOYSA-N 0 3 355.463 2.893 50 30 FFEAHN CC[C@@H]1[C@@H](C(=O)NCCN(C)CCOC)CCN1C(=O)OC(C)(C)C ZINC000328593775 511889802 /nfs/dbraw/zinc/88/98/02/511889802.db2.gz HEWNMLWNUFACTH-LSDHHAIUSA-N 0 3 357.495 2.557 50 30 FFEAHN COc1ccccc1-c1ncc(-c2c(C#N)c(N)nc3c2CNCC3)s1 ZINC000072146363 570525902 /nfs/dbraw/zinc/52/59/02/570525902.db2.gz GQCZNIIFEVWJNB-UHFFFAOYSA-N 0 3 363.446 2.980 50 30 FFEAHN C#CCn1c2cc(Cl)ccc2cc(CN(C)CCn2cccn2)c1=O ZINC000012080007 845021963 /nfs/dbraw/zinc/02/19/63/845021963.db2.gz WECFLJFPSHWMPJ-UHFFFAOYSA-N 0 3 354.841 2.617 50 30 FFEAHN C[C@H](C(=O)N1CCC(C)CC1)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000040025410 506459899 /nfs/dbraw/zinc/45/98/99/506459899.db2.gz VNYPDXUYICXNLE-LJQANCHMSA-N 0 3 368.525 2.713 50 30 FFEAHN CN(C)CCn1ccnc1[C@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000095363318 508177028 /nfs/dbraw/zinc/17/70/28/508177028.db2.gz OGCNDNJVEVBNIR-KRWDZBQOSA-N 0 3 366.469 2.728 50 30 FFEAHN CN1CC[C@H](NC(=O)N2CCOc3cc(O)ccc3C2)[C@@H]1c1ccccc1 ZINC000329400520 512039797 /nfs/dbraw/zinc/03/97/97/512039797.db2.gz XUSRGJISLLQPDO-ICSRJNTNSA-N 0 3 367.449 2.946 50 30 FFEAHN C[C@H](NC(=O)N1CCCC[C@H]1c1nnc2n1CCCC2)C1=CCN(C)CC1 ZINC000329712380 512089401 /nfs/dbraw/zinc/08/94/01/512089401.db2.gz PYUGEBZLDLALPF-RDJZCZTQSA-N 0 3 372.517 2.706 50 30 FFEAHN 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