smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(C[N@@H+]2CC[C@]3(OC)CC[C@@H](NC(=O)COC)C[C@H]23)cc1C#N ZINC000534640926 540393624 /nfs/dbraw/zinc/39/36/24/540393624.db2.gz RTVRSXMQELSLRX-IMFGXOCKSA-N 1 0 374.485 1.654 50 30 FDEARO CN1CCc2c(C#N)c(SCC[NH+](C)C)nc(N3CCOCC3)c2C1 ZINC000013654992 518664326 /nfs/dbraw/zinc/66/43/26/518664326.db2.gz OBOGFZWFSIBRBP-UHFFFAOYSA-N 1 0 361.515 1.431 50 30 FDEARO C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCCC)co2)CC1 ZINC000034677285 518727584 /nfs/dbraw/zinc/72/75/84/518727584.db2.gz UFCXFBPWIGQFSX-HNNXBMFYSA-N 1 0 350.463 1.259 50 30 FDEARO C=C(C)COc1cccc(C[NH2+]C[C@@H]2CN(S(C)(=O)=O)CCO2)c1 ZINC000055167444 523758865 /nfs/dbraw/zinc/75/88/65/523758865.db2.gz QFRPQOQYCOFUOP-QGZVFWFLSA-N 1 0 354.472 1.392 50 30 FDEARO COCCN1CC[C@]2(CN(Cc3ccc(C#N)cc3)CC[N@@H+]2C)CCC1=O ZINC000091876991 524805528 /nfs/dbraw/zinc/80/55/28/524805528.db2.gz KRDHLUNVPJGYBR-NRFANRHFSA-N 1 0 370.497 1.703 50 30 FDEARO C=CCN1CC[C@@]2(CN(C(=O)Cc3cccnc3)CC[N@H+]2C)CCC1=O ZINC000091932169 524813822 /nfs/dbraw/zinc/81/38/22/524813822.db2.gz RFALFBRGZAMLHL-HXUWFJFHSA-N 1 0 356.470 1.335 50 30 FDEARO CCCC[N@@H+]1CCn2nc(CNS(=O)(=O)c3ccc(C#N)cc3)cc2C1 ZINC000299770192 571318818 /nfs/dbraw/zinc/31/88/18/571318818.db2.gz QEOIIYTYYUAOOA-UHFFFAOYSA-N 1 0 373.482 1.849 50 30 FDEARO N#Cc1ccnc(N2CCC([N@@H+]3CCC[C@H](C(=O)NC4CC4)C3)CC2)c1 ZINC000071614599 136139712 /nfs/dbraw/zinc/13/97/12/136139712.db2.gz IMGGXCHOPZKHSK-INIZCTEOSA-N 1 0 353.470 1.913 50 30 FDEARO O=C(C[n+]1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1)NCCO ZINC000002597813 263325972 /nfs/dbraw/zinc/32/59/72/263325972.db2.gz IOAGFSCXHXMDKH-UHFFFAOYSA-O 1 0 361.421 1.981 50 30 FDEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccco1 ZINC000013693332 518666731 /nfs/dbraw/zinc/66/67/31/518666731.db2.gz RRHWPSSBSGVDFG-MRXNPFEDSA-N 1 0 372.425 1.770 50 30 FDEARO C#CCn1c2cc(OC)ccc2cc(C[NH2+][C@@H]2CN3CCC2CC3)c1=O ZINC000023362217 518948651 /nfs/dbraw/zinc/94/86/51/518948651.db2.gz MPNZGQCCEUKJRA-LJQANCHMSA-N 1 0 351.450 1.827 50 30 FDEARO CC(C)[N@@H+]1CCO[C@@H](CC(=O)N2CCN(c3ccccc3C#N)C(=O)C2)C1 ZINC000082083884 519684995 /nfs/dbraw/zinc/68/49/95/519684995.db2.gz SBFPSTKXPGAQGI-KRWDZBQOSA-N 1 0 370.453 1.233 50 30 FDEARO COC1(OC)N=C(N)[C@]2(C#N)C3(CC[NH+](Cc4ccccc4)CC3)[C@@]21C#N ZINC000004744800 522640692 /nfs/dbraw/zinc/64/06/92/522640692.db2.gz ACQOSMRJEGHXKK-MOPGFXCFSA-N 1 0 365.437 1.620 50 30 FDEARO C=CCn1cc(CN2CC[N@@H+](C)[C@@]3(C2)CCC(=O)N(CC=C)CC3)cn1 ZINC000091269612 524686915 /nfs/dbraw/zinc/68/69/15/524686915.db2.gz IXMAOEYWCOAKLX-FQEVSTJZSA-N 1 0 357.502 1.754 50 30 FDEARO CN(C)C(=O)N1C[C@H]2CC[C@H](C[N@H+]2Cc2ccc(C#CCCO)cc2)C1 ZINC000095356614 525030944 /nfs/dbraw/zinc/03/09/44/525030944.db2.gz YQQMXAVRJQDQLE-WOJBJXKFSA-N 1 0 355.482 1.998 50 30 FDEARO CC[NH+]1CCN(C[C@@H]2CN(c3nc(C(C)C)ccc3C#N)C[C@@H]2CO)CC1 ZINC000095363074 525037863 /nfs/dbraw/zinc/03/78/63/525037863.db2.gz VCEFXYGSWBDWOU-RTBURBONSA-N 1 0 371.529 1.759 50 30 FDEARO C=CCN(C)C(=O)c1cccc(S(=O)(=O)N[C@H](C)C[NH+]2CCCC2)c1 ZINC000097522597 525186937 /nfs/dbraw/zinc/18/69/37/525186937.db2.gz RPGQFAABYWLKKH-OAHLLOKOSA-N 1 0 365.499 1.707 50 30 FDEARO C=CCN1C(=O)[C@]2(C[N@@H+](C)C[C@@]23c2ccccc2NC3=O)SC1=S ZINC000097944009 525196500 /nfs/dbraw/zinc/19/65/00/525196500.db2.gz GXINITRTBSORGK-IRXDYDNUSA-N 1 0 359.476 1.607 50 30 FDEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccnc1 ZINC000102742539 525302456 /nfs/dbraw/zinc/30/24/56/525302456.db2.gz ZXEQHZDPLZNAQQ-UYTDBDHRSA-N 1 0 369.425 1.405 50 30 FDEARO O=C(Nc1cn(Cc2ccccc2)nn1)N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000328728135 792894991 /nfs/dbraw/zinc/89/49/91/792894991.db2.gz DPTHATGNRJRZTB-QGZVFWFLSA-N 1 0 370.457 1.526 50 30 FDEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccco1 ZINC000013691906 206304400 /nfs/dbraw/zinc/30/44/00/206304400.db2.gz LQFNDMKCNNSUNX-HNNXBMFYSA-N 1 0 358.398 1.759 50 30 FDEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccncc1 ZINC000013730313 206305431 /nfs/dbraw/zinc/30/54/31/206305431.db2.gz RZGYANADFPQEJP-INIZCTEOSA-N 1 0 369.425 1.561 50 30 FDEARO Cc1nc(C2CC[NH2+]CC2)cc(N2CCN(c3ncccc3C#N)CC2)n1 ZINC000039519106 136119093 /nfs/dbraw/zinc/11/90/93/136119093.db2.gz ATCGBIFHTUSSMM-UHFFFAOYSA-N 1 0 363.469 1.845 50 30 FDEARO COCCNC(=O)[C@@H]1CCC[N@@H+](C2CCN(c3cccc(C#N)n3)CC2)C1 ZINC000071762885 136140763 /nfs/dbraw/zinc/14/07/63/136140763.db2.gz YPNSNIHIBZWSCY-MRXNPFEDSA-N 1 0 371.485 1.397 50 30 FDEARO O=C(CN1CC(=O)[O+]=N1)N1CCC[C@@H](CCc2ccc(F)c(F)c2)C1 ZINC000012076458 263369221 /nfs/dbraw/zinc/36/92/21/263369221.db2.gz DRGMNTSCRNPVKF-ZDUSSCGKSA-O 1 0 352.361 1.817 50 30 FDEARO C#CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccc(OC)c(OC)c1 ZINC000036095945 518307242 /nfs/dbraw/zinc/30/72/42/518307242.db2.gz ITHZLJGOSYKYRT-QGZVFWFLSA-N 1 0 351.443 1.553 50 30 FDEARO C=C(C)COc1ccccc1C[NH2+]C[C@@H]1CN(S(C)(=O)=O)CCO1 ZINC000055061104 518622329 /nfs/dbraw/zinc/62/23/29/518622329.db2.gz CFVDVQWYPMQPDY-MRXNPFEDSA-N 1 0 354.472 1.392 50 30 FDEARO CN1CCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC12CC[NH+](C)CC2 ZINC000071315291 522111313 /nfs/dbraw/zinc/11/13/13/522111313.db2.gz NUXDDLWCHIGZIS-UHFFFAOYSA-N 1 0 369.509 1.661 50 30 FDEARO Cc1cc(N2CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)CC2)nc(N)[nH+]1 ZINC000299795476 525074798 /nfs/dbraw/zinc/07/47/98/525074798.db2.gz LJDDXZUKMLDNMH-UHFFFAOYSA-N 1 0 369.425 1.045 50 30 FDEARO Cc1ccc(S(=O)(=O)OC[C@H](O)C[NH2+]C2Cc3ccccc3C2)cc1 ZINC000004324770 525623428 /nfs/dbraw/zinc/62/34/28/525623428.db2.gz NCCYSHBLYNBGHU-GOSISDBHSA-N 1 0 361.463 1.818 50 30 FDEARO C=C(C)C[NH+]1CCC(NC(=O)N2CCOC[C@@H]2[C@@H]2CCC[C@H]2O)CC1 ZINC000329124402 676621331 /nfs/dbraw/zinc/62/13/31/676621331.db2.gz LVUGFJQRNYNBFJ-RCCFBDPRSA-N 1 0 351.491 1.803 50 30 FDEARO C=C(C)C[NH+]1CCC(NC(=O)N2CCC[C@@H](S(C)(=O)=O)CC2)CC1 ZINC000332259654 676738428 /nfs/dbraw/zinc/73/84/28/676738428.db2.gz BTZZGVFRPDOAPM-MRXNPFEDSA-N 1 0 357.520 1.636 50 30 FDEARO O=C(NC[C@H]1CCC[N@@H+](Cc2ccc(C#CCO)s2)C1)c1ccnnc1 ZINC000828644158 924919505 /nfs/dbraw/zinc/91/95/05/924919505.db2.gz BVWKDLCMNUXPNS-OAHLLOKOSA-N 1 0 370.478 1.524 50 30 FDEARO C=CCOc1cccc(C(=O)N2CCN(c3cc(C)[nH+]c(N)n3)CC2)c1 ZINC000952961349 960245377 /nfs/dbraw/zinc/24/53/77/960245377.db2.gz IFCDOSLJKVQXJV-UHFFFAOYSA-N 1 0 353.426 1.894 50 30 FDEARO Cc1oc(-c2nc(C#N)c(NCC[NH+](C)C)o2)cc1S(=O)(=O)N(C)C ZINC000040266999 205064725 /nfs/dbraw/zinc/06/47/25/205064725.db2.gz GEFIJJDTKNLDJW-UHFFFAOYSA-N 1 0 367.431 1.339 50 30 FDEARO COCC[N@@H+]1CCC[C@@H](C(=O)N2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000097797757 132231087 /nfs/dbraw/zinc/23/10/87/132231087.db2.gz RYQSRCBKAWVGAQ-GOSISDBHSA-N 1 0 356.470 1.565 50 30 FDEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](N(C)CC[NH+](CC)CC)C2 ZINC000023353486 518947477 /nfs/dbraw/zinc/94/74/77/518947477.db2.gz WEMLYLDOFVAIMO-INIZCTEOSA-N 1 0 361.534 1.902 50 30 FDEARO C=CCOC(=O)c1sc2[nH]c(CN3CC[NH2+][C@H](C)C3)nc(=O)c2c1C ZINC000036204269 519618828 /nfs/dbraw/zinc/61/88/28/519618828.db2.gz QSMJJHLJLDCXLA-SNVBAGLBSA-N 1 0 362.455 1.430 50 30 FDEARO CN(CCO)Cc1nnc(C2CC[NH+](Cc3ccccc3C#N)CC2)n1C ZINC000077489432 523361510 /nfs/dbraw/zinc/36/15/10/523361510.db2.gz YVKMPHBPDOSECS-UHFFFAOYSA-N 1 0 368.485 1.490 50 30 FDEARO Cn1cc(C[NH+]2CCC(c3nnc(Cn4ccnc4)n3C)CC2)cc1C#N ZINC000092022711 524830199 /nfs/dbraw/zinc/83/01/99/524830199.db2.gz UBXLYNKKLCJWFB-UHFFFAOYSA-N 1 0 364.457 1.650 50 30 FDEARO C=CCN1CC[C@]2(CN(c3cc(COC)ncn3)CC[N@@H+]2C)CCC1=O ZINC000091270124 534853580 /nfs/dbraw/zinc/85/35/80/534853580.db2.gz LNOSKPFBGDLZGN-IBGZPJMESA-N 1 0 359.474 1.312 50 30 FDEARO N#Cc1ccccc1NC(=O)C(=O)NCC1CC[NH+]([C@@H]2CCSC2)CC1 ZINC000225574805 537553588 /nfs/dbraw/zinc/55/35/88/537553588.db2.gz UNRIYIJAKMXXPN-MRXNPFEDSA-N 1 0 372.494 1.830 50 30 FDEARO C[C@H](CNC(=O)N1CCC(C#N)(c2ccccc2)CC1)N1CC[NH+](C)CC1 ZINC000584893262 551566032 /nfs/dbraw/zinc/56/60/32/551566032.db2.gz AONDWZCKGXYKMH-GOSISDBHSA-N 1 0 369.513 1.889 50 30 FDEARO NC(=O)C1CCN(C=[NH+]c2nc3ccccc3nc2N2CCOCC2)CC1 ZINC000254712019 1011696296 /nfs/dbraw/zinc/69/62/96/1011696296.db2.gz XPJPRVYEZLJPBO-UHFFFAOYSA-N 1 0 368.441 1.324 50 30 FDEARO C=CCN1CC2(CCC1=O)CC[NH+](C[C@@H]1CCCS(=O)(=O)C1)CC2 ZINC000092028853 203804813 /nfs/dbraw/zinc/80/48/13/203804813.db2.gz BAOUCICDVKBBBS-INIZCTEOSA-N 1 0 354.516 1.702 50 30 FDEARO C#C[C@@](C)(CC)OC[C@H](O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022918262 206395188 /nfs/dbraw/zinc/39/51/88/206395188.db2.gz HJEOOMUVEKUXHJ-NQIIRXRSSA-N 1 0 374.481 1.712 50 30 FDEARO Cc1cc(C)c(C#N)c(N2CCC3(CC2)[C@H](O)C[C@@H]3OCC[NH+](C)C)n1 ZINC000091452230 132201897 /nfs/dbraw/zinc/20/18/97/132201897.db2.gz YNYLRQSFLBGQQX-MSOLQXFVSA-N 1 0 358.486 1.868 50 30 FDEARO C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCC(C)C)co2)CC1 ZINC000034677025 518728524 /nfs/dbraw/zinc/72/85/24/518728524.db2.gz MBKVZNYPNMMJTD-INIZCTEOSA-N 1 0 364.490 1.505 50 30 FDEARO C=CCN1CC[C@]2(CN(C(=O)CCc3ccco3)CC[N@H+]2C)CCC1=O ZINC000091706534 518868315 /nfs/dbraw/zinc/86/83/15/518868315.db2.gz KIPMMDXCSATJGJ-FQEVSTJZSA-N 1 0 359.470 1.924 50 30 FDEARO N#Cc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)C[C@@H]2CCCO2)cc1 ZINC000021534832 518876162 /nfs/dbraw/zinc/87/61/62/518876162.db2.gz WPHLVAQQCJHXOA-SFHVURJKSA-N 1 0 370.453 1.001 50 30 FDEARO C=CCNC(=O)[C@@H](C)N1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000229741273 518913041 /nfs/dbraw/zinc/91/30/41/518913041.db2.gz WYDOSBQXRBASQB-MOPGFXCFSA-N 1 0 371.529 1.606 50 30 FDEARO C[N@@H+]1CCN(Cc2ccccc2C#N)C[C@@]12CCC(=O)N(CCO)CC2 ZINC000091474783 524710396 /nfs/dbraw/zinc/71/03/96/524710396.db2.gz SSFBDHJWMLVTND-FQEVSTJZSA-N 1 0 356.470 1.049 50 30 FDEARO COc1ccc(NC(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1C#N ZINC000096141662 525140184 /nfs/dbraw/zinc/14/01/84/525140184.db2.gz YUSRCTBANXFQIM-UHFFFAOYSA-N 1 0 357.458 1.812 50 30 FDEARO COCCNC(=[NH2+])NCc1ccc(N2CCOCC2)cc1C(F)(F)F ZINC000058366366 536800262 /nfs/dbraw/zinc/80/02/62/536800262.db2.gz YZLGZBPLQDCPIX-UHFFFAOYSA-N 1 0 360.380 1.593 50 30 FDEARO N#Cc1cc2n(n1)CCN(C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1)C2 ZINC000426538616 571322192 /nfs/dbraw/zinc/32/21/92/571322192.db2.gz QWDQZFFBDMOAQU-MRXNPFEDSA-N 1 0 354.414 1.710 50 30 FDEARO C=CCN1C[C@@H](C(=O)NCC2(c3ccccc3)CC[NH+](C)CC2)CC1=O ZINC000820474724 918911350 /nfs/dbraw/zinc/91/13/50/918911350.db2.gz ARRINQLZMQLZTL-KRWDZBQOSA-N 1 0 355.482 1.801 50 30 FDEARO COCCNC(=O)[C@H]1CCC[N@@H+](C2CCN(c3ncccc3C#N)CC2)C1 ZINC000071589772 136139569 /nfs/dbraw/zinc/13/95/69/136139569.db2.gz XWGYAFADISBJQD-KRWDZBQOSA-N 1 0 371.485 1.397 50 30 FDEARO COCCNC(=O)[C@H]1CCC[N@@H+](C2CCN(c3cc(C#N)ccn3)CC2)C1 ZINC000071763590 136140735 /nfs/dbraw/zinc/14/07/35/136140735.db2.gz PLLQKWDDGPCCHM-KRWDZBQOSA-N 1 0 371.485 1.397 50 30 FDEARO OCC[NH+]1CCN(CC#CCC(O)(c2ccccc2)c2ccccc2)CC1 ZINC000022027476 263385242 /nfs/dbraw/zinc/38/52/42/263385242.db2.gz BJUUNEFSQJXZKX-UHFFFAOYSA-N 1 0 364.489 1.926 50 30 FDEARO C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCC3CC3)co2)CC1 ZINC000034677422 518727597 /nfs/dbraw/zinc/72/75/97/518727597.db2.gz MOWVDHVAVTYHLT-INIZCTEOSA-N 1 0 362.474 1.259 50 30 FDEARO C=CCN1CC[C@@]2(CN(CC(=O)Nc3ccccc3)CC[N@H+]2C)CCC1=O ZINC000107403788 525885506 /nfs/dbraw/zinc/88/55/06/525885506.db2.gz SJYMCCJHLFSXEB-OAQYLSRUSA-N 1 0 370.497 1.810 50 30 FDEARO C=CCN1C[C@H](C(=O)NC2CC[NH+](C3CCSCC3)CC2)CC1=O ZINC000952869507 960212253 /nfs/dbraw/zinc/21/22/53/960212253.db2.gz MSHVAVLJKMLJKP-CQSZACIVSA-N 1 0 351.516 1.497 50 30 FDEARO N#Cc1ccc(COCC2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1 ZINC000075156594 205034703 /nfs/dbraw/zinc/03/47/03/205034703.db2.gz SEVCQJRJQMRJQK-UHFFFAOYSA-N 1 0 357.454 1.646 50 30 FDEARO N#Cc1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@H](C(N)=O)C3)cc2)nc1 ZINC000065384332 205343876 /nfs/dbraw/zinc/34/38/76/205343876.db2.gz GVVWSYMYTRRYMT-KRWDZBQOSA-N 1 0 363.421 1.903 50 30 FDEARO Cc1cc(-n2cccn2)ccc1C[NH+]1CCN(c2ncc(C#N)c(N)n2)CC1 ZINC000065398662 205346272 /nfs/dbraw/zinc/34/62/72/205346272.db2.gz ZHYANWFALNSKIP-UHFFFAOYSA-N 1 0 374.452 1.747 50 30 FDEARO COCCN1CC[C@@]2(CN(Cc3ccc(C#N)cc3)CC[N@@H+]2C)CCC1=O ZINC000107417188 206018732 /nfs/dbraw/zinc/01/87/32/206018732.db2.gz KRDHLUNVPJGYBR-OAQYLSRUSA-N 1 0 370.497 1.703 50 30 FDEARO COC(C[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12)OC ZINC000012659991 206293592 /nfs/dbraw/zinc/29/35/92/206293592.db2.gz NMLGIVQHCMERBC-BCIVDQTKSA-N 1 0 353.459 1.720 50 30 biogenic FDEARO O=C(CN1CC(=O)[O+]=N1)N1CCC[C@@H](CCc2c(F)cccc2F)C1 ZINC000011879706 263367953 /nfs/dbraw/zinc/36/79/53/263367953.db2.gz CRGOYQXDYNQTIW-LBPRGKRZSA-O 1 0 352.361 1.817 50 30 FDEARO COc1ccc(C2CC(=O)C(=CNCCN3CC[NH2+]CC3)C(=O)C2)cc1 ZINC000100027632 523882979 /nfs/dbraw/zinc/88/29/79/523882979.db2.gz LFRNBYPVEJCRGQ-UHFFFAOYSA-N 1 0 357.454 1.090 50 30 FDEARO CCC[C@H]1C[N@H+](Cc2ccc(C#N)cc2)C[C@@H]1NS(=O)(=O)N(C)C ZINC000091756381 524776203 /nfs/dbraw/zinc/77/62/03/524776203.db2.gz YWGAAMALTVBGCI-IRXDYDNUSA-N 1 0 350.488 1.555 50 30 FDEARO C=CCNC(=O)c1cccc(S(=O)(=O)N[C@H](C)C[NH+](CC)CC)c1 ZINC000097166161 525176659 /nfs/dbraw/zinc/17/66/59/525176659.db2.gz RLHMUULHCHBKRF-CQSZACIVSA-N 1 0 353.488 1.611 50 30 FDEARO C=CCn1c(SCC[C@H]2CCS(=O)(=O)C2)nnc1C1CC[NH2+]CC1 ZINC000426490014 571227969 /nfs/dbraw/zinc/22/79/69/571227969.db2.gz HPAWJRSPFAAVHA-ZDUSSCGKSA-N 1 0 370.544 1.848 50 30 FDEARO C=CC[N@H+]1CC[C@@H](CNC(=O)c2ccc(-c3cc(N)nc(N)n3)cc2)C1 ZINC000534647166 540394005 /nfs/dbraw/zinc/39/40/05/540394005.db2.gz BOHFQEMGXGUSAY-ZDUSSCGKSA-N 1 0 352.442 1.206 50 30 FDEARO C=CCOC(=O)c1sc2[nH]c(CN3CC[NH2+][C@@H](C)C3)nc(=O)c2c1C ZINC000036204274 204300013 /nfs/dbraw/zinc/30/00/13/204300013.db2.gz QSMJJHLJLDCXLA-JTQLQIEISA-N 1 0 362.455 1.430 50 30 FDEARO N#Cc1c(N)nc2c(c1[C@@H]1CCC[NH2+]C1)CN(C(=O)c1ccncc1)CC2 ZINC000072149828 205482872 /nfs/dbraw/zinc/48/28/72/205482872.db2.gz HIJINLVLLWBYEO-CQSZACIVSA-N 1 0 362.437 1.596 50 30 FDEARO N#Cc1cc2c(nc1N1CCOC[C@@](O)(C[NH+]3CCCC3)C1)CCCC2 ZINC000077320813 205586696 /nfs/dbraw/zinc/58/66/96/205586696.db2.gz CPNXNMJBBUXXSL-HXUWFJFHSA-N 1 0 356.470 1.496 50 30 FDEARO Cc1cc(=O)n2c3ccccc3n(C[C@H](O)C[NH+]3CCCC3)c2c1C#N ZINC000004758003 206181415 /nfs/dbraw/zinc/18/14/15/206181415.db2.gz OVUAANGIRUYVRY-OAHLLOKOSA-N 1 0 350.422 1.891 50 30 FDEARO COCC(=O)N1CCc2[nH]cnc2C12CC[NH+](Cc1c[nH]c(C#N)c1)CC2 ZINC000091595699 524737116 /nfs/dbraw/zinc/73/71/16/524737116.db2.gz GPYICKLBYIMXOJ-UHFFFAOYSA-N 1 0 368.441 1.132 50 30 FDEARO COCC[N@@H+]1C[C@H](NC(=O)C2(C#N)CCOCC2)[C@@H](c2ccccc2)C1 ZINC000091746176 524773208 /nfs/dbraw/zinc/77/32/08/524773208.db2.gz ABPYMUAHFJUGPA-MSOLQXFVSA-N 1 0 357.454 1.537 50 30 FDEARO C=CCN1CC[C@@]2(CN(Cc3ccc(N(C)C)nc3)CC[N@@H+]2C)CCC1=O ZINC000107402213 525886420 /nfs/dbraw/zinc/88/64/20/525886420.db2.gz ZQVPVIBQTJOLTE-OAQYLSRUSA-N 1 0 371.529 1.832 50 30 FDEARO C=CCN1CC[C@@]2(CN(Cc3cccc4nonc43)CC[N@H+]2C)CCC1=O ZINC000107419577 525887498 /nfs/dbraw/zinc/88/74/98/525887498.db2.gz YAXMIUPGFLZVAE-HXUWFJFHSA-N 1 0 369.469 1.908 50 30 FDEARO COC(C[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12)OC ZINC000230063863 537576437 /nfs/dbraw/zinc/57/64/37/537576437.db2.gz QYBZORASFQWCSU-MBLOEGTOSA-N 1 0 353.459 1.722 50 30 FDEARO O=C(NC[C@H]1CCCS(=O)(=O)C1)N1CCC[C@@H]([NH+]2CCCC2)CC1 ZINC000329713788 537642389 /nfs/dbraw/zinc/64/23/89/537642389.db2.gz RZZPSSOVZUWZLN-HZPDHXFCSA-N 1 0 357.520 1.676 50 30 FDEARO C[NH+](C)[C@H]1CCN(C(=O)c2ccc(-c3cc(C#N)ccn3)cc2)C[C@@H]1O ZINC000426527598 571322166 /nfs/dbraw/zinc/32/21/66/571322166.db2.gz AHZBAACSYLSZSK-OALUTQOASA-N 1 0 350.422 1.757 50 30 FDEARO O=C(NC[C@H]1C[N@H+](Cc2ccccc2)CCCO1)N1CC[C@@](F)(CO)C1 ZINC000328776748 792994087 /nfs/dbraw/zinc/99/40/87/792994087.db2.gz SSAVCCVYGSVWJT-HKUYNNGSSA-N 1 0 365.449 1.598 50 30 FDEARO C[N@@H+]1CC[C@]2(CCN(C(=O)NC[C@@H]3CCn4ncc(C(N)=O)c4C3)C2)C1 ZINC000330199425 795701430 /nfs/dbraw/zinc/70/14/30/795701430.db2.gz VKPMXOFNFPTFDS-ACJLOTCBSA-N 1 0 360.462 1.270 50 30 FDEARO C[N@@H+]1CC[C@@H](CNC(=O)c2ccc(-c3cnc4c(C#N)cnn4c3)cc2)C1 ZINC000534653102 540394900 /nfs/dbraw/zinc/39/49/00/540394900.db2.gz KNGXNGAVURIZGD-AWEZNQCLSA-N 1 0 360.421 1.949 50 30 FDEARO CCOC(=O)Cn1c(N)[n+](N=Cc2ccc([N+](=O)[O-])o2)c2ccccc21 ZINC000002066576 206901284 /nfs/dbraw/zinc/90/12/84/206901284.db2.gz WSJJQJGMMMUUQL-GIJQJNRQSA-O 1 0 358.334 1.458 50 30 FDEARO O=C1NC(=S)NC(=O)C1=CNC(Nc1ccccc1)=[NH+]c1ccccc1 ZINC000005336605 207094426 /nfs/dbraw/zinc/09/44/26/207094426.db2.gz BYFOEIJVXRWUAX-UHFFFAOYSA-N 1 0 365.418 1.981 50 30 FDEARO C[N@@H+]1CCN(c2ncccc2C#N)C[C@@]12CCC(=O)N(CC1CC1)CC2 ZINC000091602535 132202450 /nfs/dbraw/zinc/20/24/50/132202450.db2.gz LABXAMLIHWGTLQ-FQEVSTJZSA-N 1 0 353.470 1.866 50 30 FDEARO N#CCCN(CC[NH+]1CCCC1)S(=O)(=O)c1cccc2nsnc21 ZINC000002024118 518236972 /nfs/dbraw/zinc/23/69/72/518236972.db2.gz BBKRDQBCSVXELT-UHFFFAOYSA-N 1 0 365.484 1.691 50 30 FDEARO CCNC(=S)C(C(=O)c1ccc2c(c1)NC(=O)CO2)[n+]1ccccc1 ZINC000003289361 518262900 /nfs/dbraw/zinc/26/29/00/518262900.db2.gz ZRYHDJFOEXDXPA-UHFFFAOYSA-O 1 0 356.427 1.853 50 30 FDEARO C=CCOc1ccc(C[NH2+]CCNC(=O)c2nonc2N)cc1OCC ZINC000008254461 519033632 /nfs/dbraw/zinc/03/36/32/519033632.db2.gz DFNSETBSYLYKEO-UHFFFAOYSA-N 1 0 361.402 1.135 50 30 FDEARO Cc1c(C#N)c2ccccc2n1CC(=O)N1CCO[C@@]2(C1)C[NH2+]CCOC2 ZINC000072162584 522189353 /nfs/dbraw/zinc/18/93/53/522189353.db2.gz JBHJUVQKKMRSCB-HXUWFJFHSA-N 1 0 368.437 1.039 50 30 FDEARO CCOCCC[NH+]=C(NCc1nnc(C)[nH]1)NCc1ccc(OC)cc1 ZINC000072301904 522208550 /nfs/dbraw/zinc/20/85/50/522208550.db2.gz PVSSDDZVHSHRLX-UHFFFAOYSA-N 1 0 360.462 1.784 50 30 FDEARO C=CCn1nnnc1S[C@@H](C)C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000052910723 523302228 /nfs/dbraw/zinc/30/22/28/523302228.db2.gz MZLXNCWTXNQHOG-HOCLYGCPSA-N 1 0 372.498 1.730 50 30 FDEARO CC(C)(O)CCC(=O)ONCc1ccccc1C[NH+]1CCC(O)CC1 ZINC000170600707 525638112 /nfs/dbraw/zinc/63/81/12/525638112.db2.gz MKDYGOBSRNHRKY-UHFFFAOYSA-N 1 0 350.459 1.742 50 30 FDEARO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)c1cnc2[nH]c(=O)[nH]c2c1 ZINC000241774177 537646578 /nfs/dbraw/zinc/64/65/78/537646578.db2.gz RNSKGHVHEIRPDZ-UHFFFAOYSA-N 1 0 364.409 1.327 50 30 FDEARO C=CCC(=O)N1CC[C@@H](N2CC[NH+](CCc3ccccc3)CC2)[C@H](O)C1 ZINC000020351729 792458426 /nfs/dbraw/zinc/45/84/26/792458426.db2.gz MDLJAIZNCPFLGI-WOJBJXKFSA-N 1 0 357.498 1.385 50 30 FDEARO CN(C[C@H]1CCC[N@H+](CCO)C1)S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000952962467 960245640 /nfs/dbraw/zinc/24/56/40/960245640.db2.gz FMZRURRCOGGBED-CQSZACIVSA-N 1 0 371.890 1.536 50 30 FDEARO CC(C)[C@@H]1C[N@H+](Cc2cccc(C#N)c2)C[C@H]1NS(=O)(=O)N(C)C ZINC000095356322 209026718 /nfs/dbraw/zinc/02/67/18/209026718.db2.gz GGTHPPIPCFOCNO-DLBZAZTESA-N 1 0 350.488 1.411 50 30 FDEARO CC[NH+](CC)Cc1ccccc1CNc1c(C#N)c(=O)n(C)c(=O)n1C ZINC000014167237 518681217 /nfs/dbraw/zinc/68/12/17/518681217.db2.gz XTOYQOFHEAPWBI-UHFFFAOYSA-N 1 0 355.442 1.410 50 30 FDEARO C#CCOC[C@@H](O)C[NH2+][C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160732 519618490 /nfs/dbraw/zinc/61/84/90/519618490.db2.gz JVYQVTSRXFVXAE-HOTGVXAUSA-N 1 0 374.397 1.942 50 30 FDEARO CCOC(=O)Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(OCC)cc2)n1 ZINC000013551445 520904631 /nfs/dbraw/zinc/90/46/31/520904631.db2.gz WVUUVZHLUULEMH-UHFFFAOYSA-N 1 0 359.386 1.333 50 30 FDEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccco2)c(C)n1 ZINC000102741073 527219102 /nfs/dbraw/zinc/21/91/02/527219102.db2.gz QJJZLYWSQYRCON-UYTDBDHRSA-N 1 0 370.409 1.670 50 30 FDEARO CC(C)[N@@H+]1CCO[C@@H](CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1 ZINC000097635074 535211319 /nfs/dbraw/zinc/21/13/19/535211319.db2.gz HNMYOZPETFDDMN-KRWDZBQOSA-N 1 0 357.458 1.101 50 30 FDEARO N#Cc1cc(F)ccc1CS(=O)(=O)NC1CC[NH+](CC2CC2)CC1 ZINC000253419096 571312848 /nfs/dbraw/zinc/31/28/48/571312848.db2.gz IJDZLNBOUNKIES-UHFFFAOYSA-N 1 0 351.447 1.991 50 30 FDEARO COC[C@@H]1C[N@H+](C)CC12CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2 ZINC000169782665 672041193 /nfs/dbraw/zinc/04/11/93/672041193.db2.gz AKQVIYLGIXGRMH-INIZCTEOSA-N 1 0 363.483 1.537 50 30 FDEARO C[NH+](C)Cc1cc(CNC(=O)N2CC[C@@H](S(C)(=O)=O)C2)ccc1F ZINC000330433502 676690431 /nfs/dbraw/zinc/69/04/31/676690431.db2.gz XLXAQSVSOXVPNM-CQSZACIVSA-N 1 0 357.451 1.420 50 30 FDEARO Cc1nc[nH]c1C(=O)NC[C@H]1CCC[N@H+](Cc2ccc(C#CCO)cc2)C1 ZINC000828644215 924919754 /nfs/dbraw/zinc/91/97/54/924919754.db2.gz JCGYDOYLAOPNTB-LJQANCHMSA-N 1 0 366.465 1.704 50 30 FDEARO O=C(NC[C@@H]1CCC[N@@H+](Cc2ccc(C#CCO)s2)C1)c1ccnnc1 ZINC000828644157 924919915 /nfs/dbraw/zinc/91/99/15/924919915.db2.gz BVWKDLCMNUXPNS-HNNXBMFYSA-N 1 0 370.478 1.524 50 30 FDEARO C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)CC[NH+]1CCCCC1 ZINC000082108223 132195310 /nfs/dbraw/zinc/19/53/10/132195310.db2.gz XNRHWXBDTGEFCV-MRXNPFEDSA-N 1 0 354.454 1.998 50 30 FDEARO Cc1cc(N2CC[C@](O)(C[NH+]3CCOCC3)C(C)(C)C2)nc(C)c1C#N ZINC000091657296 132202921 /nfs/dbraw/zinc/20/29/21/132202921.db2.gz RPUMNMLLVZBDCV-FQEVSTJZSA-N 1 0 358.486 1.870 50 30 FDEARO COCCNC(=O)[C@@H]1CCC[N@@H+](C2CCN(c3ccc(C#N)cn3)CC2)C1 ZINC000071749089 136140115 /nfs/dbraw/zinc/14/01/15/136140115.db2.gz LMAZMPFPWLEJCK-QGZVFWFLSA-N 1 0 371.485 1.397 50 30 FDEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(CCO)CC4)[C@H]3C[C@H]12 ZINC000020410626 518849278 /nfs/dbraw/zinc/84/92/78/518849278.db2.gz OIXWLFJIDUVQFO-TWHPPBISSA-N 1 0 362.514 1.911 50 30 biogenic FDEARO C=C(C)C[NH+]1CCN(CCC(=O)Nc2ccc(Cn3cncn3)cc2)CC1 ZINC000072406234 522236244 /nfs/dbraw/zinc/23/62/44/522236244.db2.gz SYIVKSJTAAUZTN-UHFFFAOYSA-N 1 0 368.485 1.849 50 30 FDEARO CC(C)NC(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1cccn1-c1ccc(C#N)cc1 ZINC000067872474 523617314 /nfs/dbraw/zinc/61/73/14/523617314.db2.gz OXAKPLHFPCULBE-LPHOPBHVSA-N 1 0 351.454 1.775 50 30 FDEARO CC(C)[C@H]1C[N@H+](CC(=O)N2CCOCC2)C[C@@H]1Nc1cccc(C#N)n1 ZINC000091526206 524719459 /nfs/dbraw/zinc/71/94/59/524719459.db2.gz QJXSHVMLNBTQNE-SJORKVTESA-N 1 0 357.458 1.180 50 30 FDEARO C[NH+](C)CCN1C[C@@]2(CCCN(C(=O)c3ccc(C#N)nc3)C2)CCC1=O ZINC000091770268 524779986 /nfs/dbraw/zinc/77/99/86/524779986.db2.gz IUZUKAKCGJODRC-HXUWFJFHSA-N 1 0 369.469 1.360 50 30 FDEARO C=CCN1CC2(CCC1=O)CC[NH+](C[C@H]1CCCS(=O)(=O)C1)CC2 ZINC000092028854 524831711 /nfs/dbraw/zinc/83/17/11/524831711.db2.gz BAOUCICDVKBBBS-MRXNPFEDSA-N 1 0 354.516 1.702 50 30 FDEARO CS(=O)(=O)NC[C@@H]1CCC[C@@H]1NC(=O)c1cccc(-n2ccnc2)c1 ZINC000328589421 571323511 /nfs/dbraw/zinc/32/35/11/571323511.db2.gz BLNXAVPAERMHCO-HOCLYGCPSA-N 1 0 362.455 1.895 50 30 FDEARO O=C(NC[C@@H]1C[N@H+](Cc2ccccc2)CCCO1)N1CC[C@@](F)(CO)C1 ZINC000328776749 792994345 /nfs/dbraw/zinc/99/43/45/792994345.db2.gz SSAVCCVYGSVWJT-MJGOQNOKSA-N 1 0 365.449 1.598 50 30 FDEARO COCC[N@@H+]1CCC[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)C1 ZINC000097797710 132231177 /nfs/dbraw/zinc/23/11/77/132231177.db2.gz QFIIOTUAZZZACO-GOSISDBHSA-N 1 0 356.470 1.565 50 30 FDEARO N#Cc1cc2n(n1)CCCN(C(=O)C1CC[NH+](C3CCOCC3)CC1)C2 ZINC000426563169 263634679 /nfs/dbraw/zinc/63/46/79/263634679.db2.gz TZKUHTFKACKIIM-UHFFFAOYSA-N 1 0 357.458 1.378 50 30 FDEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]C1CCCC1)C2 ZINC000014745943 518698264 /nfs/dbraw/zinc/69/82/64/518698264.db2.gz ARMGQVPYHGOSLG-MRXNPFEDSA-N 1 0 358.486 1.931 50 30 FDEARO C=CCN1C(=O)[C@H]2[C@H](C(C)C)[NH2+][C@]3(c4cc(Cl)ccc4NC3=O)[C@H]2C1=O ZINC000015972824 518739707 /nfs/dbraw/zinc/73/97/07/518739707.db2.gz NUKITVCGRIRZER-BKEDOTJMSA-N 1 0 373.840 1.902 50 30 FDEARO CC(C)(O)C#Cc1cccc(C(=O)NCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)c1 ZINC000299801962 519332679 /nfs/dbraw/zinc/33/26/79/519332679.db2.gz RBDSOWGJNCCHLE-GOSISDBHSA-N 1 0 371.481 1.126 50 30 FDEARO N#Cc1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@@H](C(N)=O)C3)cc2)nc1 ZINC000065384334 522813104 /nfs/dbraw/zinc/81/31/04/522813104.db2.gz GVVWSYMYTRRYMT-QGZVFWFLSA-N 1 0 363.421 1.903 50 30 FDEARO COCCN1CC[C@]2(CN(c3cccc(C#N)n3)CC[N@@H+]2C)CCC1=O ZINC000091950641 536879586 /nfs/dbraw/zinc/87/95/86/536879586.db2.gz RVKDXTMHEWKVAX-IBGZPJMESA-N 1 0 357.458 1.103 50 30 FDEARO C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)NC[C@H]1CCCn2ccnc21 ZINC000330242324 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50 30 FDEARO CCOCCC[NH+]=C(NCc1nnc(C)n1C)NCc1ccc(OC)cc1 ZINC000072296319 522209237 /nfs/dbraw/zinc/20/92/37/522209237.db2.gz MJUSLUJLXQUFQK-UHFFFAOYSA-N 1 0 374.489 1.794 50 30 FDEARO CN(C)C(=O)CN1C[C@H]2CC[C@H](C[N@H+]2Cc2ccc(C#CCO)cc2)C1 ZINC000091943198 524816863 /nfs/dbraw/zinc/81/68/63/524816863.db2.gz BQTMYPQGRVJQAH-VQTJNVASSA-N 1 0 355.482 1.015 50 30 FDEARO COc1cccc([C@H](CNc2ccc(C#N)cc2S(N)(=O)=O)[NH+](C)C)c1 ZINC000170601968 525638138 /nfs/dbraw/zinc/63/81/38/525638138.db2.gz ORANSHMMEWAJKV-KRWDZBQOSA-N 1 0 374.466 1.929 50 30 FDEARO Cc1ccc(C(=[NH2+])NOC(=O)C[C@@](O)(c2nccn2C)C(F)(F)F)cc1 ZINC000024992915 525941790 /nfs/dbraw/zinc/94/17/90/525941790.db2.gz GNPLMYSGCSZJAY-OAHLLOKOSA-N 1 0 370.331 1.732 50 30 FDEARO N#Cc1ccc(C[N@@H+]2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)cc1 ZINC000169749141 864482655 /nfs/dbraw/zinc/48/26/55/864482655.db2.gz IFQZUAQIENFQEY-UHFFFAOYSA-N 1 0 365.437 1.079 50 30 FDEARO CCOC(=O)C[N+]1(C[C@H](O)CO[C@@H]2C[C@@H](C)CC(C)(C)C2)CCOCC1 ZINC000015906200 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O=C(Nc1cn(Cc2ccccc2)nn1)N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000328728133 792894526 /nfs/dbraw/zinc/89/45/26/792894526.db2.gz DPTHATGNRJRZTB-KRWDZBQOSA-N 1 0 370.457 1.526 50 30 FDEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccco1 ZINC000102735795 209240612 /nfs/dbraw/zinc/24/06/12/209240612.db2.gz GWPVYESNLZRZOY-IDTYTIONSA-N 1 0 358.398 1.603 50 30 FDEARO COc1ccc([C@H]2c3c(C)nn(C4=[NH+]CCCN4)c3NC(=O)[C@@H]2C#N)cc1 ZINC000001389756 206878711 /nfs/dbraw/zinc/87/87/11/206878711.db2.gz FBMPOEWZIALVRW-GDBMZVCRSA-N 1 0 364.409 1.621 50 30 FDEARO Cn1c(Cn2cncn2)nnc1C1CC[NH+](Cc2ccccc2C#N)CC1 ZINC000092061922 209014581 /nfs/dbraw/zinc/01/45/81/209014581.db2.gz DIHZINZJVTXEIU-UHFFFAOYSA-N 1 0 362.441 1.706 50 30 FDEARO CCN1CC[NH+](C[C@@H]2CN(c3cc(C)c(C#N)c(C)n3)C[C@@H]2CO)CC1 ZINC000095376051 209036692 /nfs/dbraw/zinc/03/66/92/209036692.db2.gz LZHORTMLMKGUAP-QZTJIDSGSA-N 1 0 357.502 1.252 50 30 FDEARO Cc1cc(C)nc(NC(=[NH2+])N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000013628657 518662931 /nfs/dbraw/zinc/66/29/31/518662931.db2.gz PAUCSCVMZJSOER-UHFFFAOYSA-N 1 0 368.441 1.586 50 30 FDEARO C=CC[NH+](CC=C)[C@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC)C1 ZINC000014530927 518693669 /nfs/dbraw/zinc/69/36/69/518693669.db2.gz XNJLQCKTDUSXLW-INIZCTEOSA-N 1 0 358.486 1.907 50 30 FDEARO C=CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCC3CC3)co2)CC1 ZINC000034677423 518717823 /nfs/dbraw/zinc/71/78/23/518717823.db2.gz MOWVDHVAVTYHLT-MRXNPFEDSA-N 1 0 362.474 1.259 50 30 FDEARO C=CCN1C(=O)[C@@H]2[C@H](C(C)C)[NH2+][C@@]3(c4cc(F)ccc4NC3=O)[C@H]2C1=O ZINC000138012698 524248857 /nfs/dbraw/zinc/24/88/57/524248857.db2.gz KKLGMHMENFHEAW-YGTYGHESSA-N 1 0 357.385 1.388 50 30 FDEARO COCC[N@@H+]1C[C@H]2CC[C@@H]1CN(C(=O)c1cccc(C#CC(C)(C)O)c1)C2 ZINC000095387389 525061374 /nfs/dbraw/zinc/06/13/74/525061374.db2.gz LNAZXJLOKARKHM-UYAOXDASSA-N 1 0 370.493 1.992 50 30 FDEARO COCC[NH+]1CCC(C(=O)N2CCN(c3ccccc3C#N)CC2)CC1 ZINC000097631895 536858905 /nfs/dbraw/zinc/85/89/05/536858905.db2.gz ISFMYCVDDDJDMK-UHFFFAOYSA-N 1 0 356.470 1.565 50 30 FDEARO C[NH+](C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)c1ccc(C#N)cc1 ZINC000169781336 864513375 /nfs/dbraw/zinc/51/33/75/864513375.db2.gz PGYKQPMSXCVDQL-IAGOWNOFSA-N 1 0 350.426 1.145 50 30 FDEARO OCC#Cc1csc(C[NH2+]C23C[C@H]4C[C@@H](C2)CC(n2ncnn2)(C4)C3)c1 ZINC000952977235 960273427 /nfs/dbraw/zinc/27/34/27/960273427.db2.gz UVWOKZBNINQLGG-CCZBSFLLSA-N 1 0 369.494 1.916 50 30 FDEARO C=CCN1CC[C@@]2(CN(Cc3nc(C4CC4)no3)CC[N@H+]2C)CCC1=O ZINC000248005844 1007225828 /nfs/dbraw/zinc/22/58/28/1007225828.db2.gz BXZUBFYCNQDFAR-LJQANCHMSA-N 1 0 359.474 1.632 50 30 FDEARO C=CCN1CC[C@@]2(CN(Cc3cc(C(C)=O)cn3C)CC[N@@H+]2C)CCC1=O ZINC000107412278 210139699 /nfs/dbraw/zinc/13/96/99/210139699.db2.gz BSMVOJZDOVXKNQ-OAQYLSRUSA-N 1 0 372.513 1.912 50 30 FDEARO C=CCN1CC[C@]2(CN(Cc3cccc4nonc43)CC[N@H+]2C)CCC1=O ZINC000091985815 210072783 /nfs/dbraw/zinc/07/27/83/210072783.db2.gz YAXMIUPGFLZVAE-FQEVSTJZSA-N 1 0 369.469 1.908 50 30 FDEARO C=CCN1CC[C@]2(CN(C(=O)c3cnn(CC)c3)CC[N@@H+]2C)CCC1=O ZINC000091872339 210073828 /nfs/dbraw/zinc/07/38/28/210073828.db2.gz WIEIWJCWXMXTAP-IBGZPJMESA-N 1 0 359.474 1.228 50 30 FDEARO COCCNC(=O)[C@@H]1CCC[N@@H+](C2CCN(c3cc(C#N)ccn3)CC2)C1 ZINC000071763589 136140724 /nfs/dbraw/zinc/14/07/24/136140724.db2.gz PLLQKWDDGPCCHM-QGZVFWFLSA-N 1 0 371.485 1.397 50 30 FDEARO C[NH+](C)CCCNC(=O)C(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 ZINC000006719708 518383571 /nfs/dbraw/zinc/38/35/71/518383571.db2.gz JLOYCCHJMHLOSN-UHFFFAOYSA-N 1 0 364.471 1.477 50 30 FDEARO CCC#CCN1CCCn2nc(C[N@H+](C)C[C@@H]3CC(=O)N(CC)C3)cc2C1 ZINC000072133637 522161829 /nfs/dbraw/zinc/16/18/29/522161829.db2.gz CZMJKSIUOWWFGK-SFHVURJKSA-N 1 0 371.529 1.802 50 30 FDEARO Cc1[nH]c2ccc(C#N)cc2c1CCNC(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000092001361 524828255 /nfs/dbraw/zinc/82/82/55/524828255.db2.gz BSYWSSJQKMJHDG-UHFFFAOYSA-N 1 0 367.453 1.204 50 30 FDEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)o1 ZINC000102724949 525943999 /nfs/dbraw/zinc/94/39/99/525943999.db2.gz WYFKVWWNYUNPIJ-IBOXJLQUSA-N 1 0 355.394 1.966 50 30 FDEARO O=C(C1=C(O)C(=O)N(CC[NH2+]CCO)[C@H]1c1cccnc1)c1ccccc1 ZINC000019972720 526267694 /nfs/dbraw/zinc/26/76/94/526267694.db2.gz BYPQKOFOSXOGBE-KRWDZBQOSA-N 1 0 367.405 1.242 50 30 FDEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccco1 ZINC000102740674 526482480 /nfs/dbraw/zinc/48/24/80/526482480.db2.gz ARUYOCFSXTVYGO-UYTDBDHRSA-N 1 0 372.425 1.993 50 30 FDEARO C=C(C)C[NH+]1CCC(NC(=O)N2CCOC[C@@H]2[C@@H]2CCC[C@@H]2O)CC1 ZINC000329124401 676621363 /nfs/dbraw/zinc/62/13/63/676621363.db2.gz LVUGFJQRNYNBFJ-KSZLIROESA-N 1 0 351.491 1.803 50 30 FDEARO C[C@H](NC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1cnn(C)c1)C1=CC[N@H+](C)CC1 ZINC000329286180 794095251 /nfs/dbraw/zinc/09/52/51/794095251.db2.gz GUFDLFQXUUJDHF-XCRHUMRWSA-N 1 0 359.474 1.937 50 30 FDEARO C=CCN1c2ccccc2[C@@]2([NH2+][C@H](CC(C)C)[C@@H]3C(=O)N(C)C(=O)[C@H]32)C1=O ZINC000015319098 210146706 /nfs/dbraw/zinc/14/67/06/210146706.db2.gz QIDWEBHGJLGEGZ-IOFRSVQKSA-N 1 0 367.449 1.663 50 30 FDEARO CC[NH+](CC)CCN1c2ccccc2/C(=N/N=C2\NC(=O)CS2)C1=O ZINC000020326993 211274549 /nfs/dbraw/zinc/27/45/49/211274549.db2.gz REHGJZTXJDWJEE-CYVLTUHYSA-N 1 0 359.455 1.298 50 30 FDEARO N#Cc1ccnc(N2CCC([N@@H+]3CCC[C@@H](C(=O)NC4CC4)C3)CC2)c1 ZINC000071614603 136139728 /nfs/dbraw/zinc/13/97/28/136139728.db2.gz IMGGXCHOPZKHSK-MRXNPFEDSA-N 1 0 353.470 1.913 50 30 FDEARO N#Cc1ccc(N2CCC([N@@H+]3CCC[C@@H](C(=O)NC4CC4)C3)CC2)nc1 ZINC000071762102 136140712 /nfs/dbraw/zinc/14/07/12/136140712.db2.gz IJDKJHVSSJTEHO-MRXNPFEDSA-N 1 0 353.470 1.913 50 30 FDEARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)CC1=C(c2cccs2)CCC1=O ZINC000067834121 521744817 /nfs/dbraw/zinc/74/48/17/521744817.db2.gz VWACHSBLGTUOEU-RISCZKNCSA-N 1 0 361.467 1.319 50 30 FDEARO CN1CC[N@@H+]2C[C@@H](NC(=O)CC3=C(c4cccs4)CCC3=O)C[C@H]2C1 ZINC000067947255 523930666 /nfs/dbraw/zinc/93/06/66/523930666.db2.gz DEDQJMUAKCHBBC-KBPBESRZSA-N 1 0 359.495 1.759 50 30 FDEARO COCCN1CC[C@]2(CN(Cc3cccc(C#N)c3)CC[N@@H+]2C)CCC1=O ZINC000095381388 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FDEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)o1 ZINC000102724947 525303296 /nfs/dbraw/zinc/30/32/96/525303296.db2.gz WYFKVWWNYUNPIJ-UYTDBDHRSA-N 1 0 355.394 1.966 50 30 FDEARO C=CCN1CC[C@@]2(CN(CC(=O)NCc3ccco3)CC[N@H+]2C)CCC1=O ZINC000107420308 525888301 /nfs/dbraw/zinc/88/83/01/525888301.db2.gz GBJFPDLXYDFKAU-HXUWFJFHSA-N 1 0 374.485 1.081 50 30 FDEARO O=C(CN1CC(=O)[O+]=N1)N1CCC[C@@H](CCc2ccc(F)cc2F)C1 ZINC000012480958 527194013 /nfs/dbraw/zinc/19/40/13/527194013.db2.gz GMQAIVQFPFAPTD-LBPRGKRZSA-O 1 0 352.361 1.817 50 30 FDEARO C=CC[N@H+]1CC[C@H](CNC(=O)N2CCN(c3cccc(OC)c3)C(=O)C2)C1 ZINC000584887069 551565104 /nfs/dbraw/zinc/56/51/04/551565104.db2.gz ZJIFIQRLNVENRN-MRXNPFEDSA-N 1 0 372.469 1.561 50 30 FDEARO N#Cc1cnc(NC(=O)c2ccc(C[N@H+]3CCC[C@H](C(N)=O)C3)cc2)s1 ZINC000065530227 205358856 /nfs/dbraw/zinc/35/88/56/205358856.db2.gz GXLZDHWFEPEBSL-AWEZNQCLSA-N 1 0 369.450 1.964 50 30 FDEARO COC(C[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@@H]21)OC ZINC000004028636 206163382 /nfs/dbraw/zinc/16/33/82/206163382.db2.gz NMLGIVQHCMERBC-OAWUSRINSA-N 1 0 353.459 1.720 50 30 biogenic FDEARO C#C[C@](C)(CC)OC[C@H](O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022918267 206396057 /nfs/dbraw/zinc/39/60/57/206396057.db2.gz HJEOOMUVEKUXHJ-WIYYLYMNSA-N 1 0 374.481 1.712 50 30 FDEARO N#Cc1ccccc1NC(=O)C(=O)NCC1CC[NH+]([C@H]2CCSC2)CC1 ZINC000225574780 206487282 /nfs/dbraw/zinc/48/72/82/206487282.db2.gz UNRIYIJAKMXXPN-INIZCTEOSA-N 1 0 372.494 1.830 50 30 FDEARO C=CCN(c1ccc(C(=O)NCCC[NH+]2CCCC2)cc1)S(C)(=O)=O ZINC000010450144 263365912 /nfs/dbraw/zinc/36/59/12/263365912.db2.gz DOFCYOACZIZPJW-UHFFFAOYSA-N 1 0 365.499 1.854 50 30 FDEARO C=CCOc1ccc(Cl)cc1C[NH2+]CCNC(=O)c1nonc1N ZINC000002181811 518238738 /nfs/dbraw/zinc/23/87/38/518238738.db2.gz IWLURFSKNVCGIU-UHFFFAOYSA-N 1 0 351.794 1.390 50 30 FDEARO CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccc(Cl)cc1Cl ZINC000015080862 518708661 /nfs/dbraw/zinc/70/86/61/518708661.db2.gz OCXZIERSIOOQNU-CQSZACIVSA-N 1 0 373.236 1.860 50 30 FDEARO C=CCNC(=O)C[N@@H+]1CCC[C@@]2(CCC(=O)N(CCc3ccccn3)C2)C1 ZINC000077378705 518889023 /nfs/dbraw/zinc/88/90/23/518889023.db2.gz GTMAVWPTCIWGCV-OAQYLSRUSA-N 1 0 370.497 1.631 50 30 FDEARO CC(C)(O)C#Cc1cccc(C(=O)NCCC[N@@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000299801970 519333257 /nfs/dbraw/zinc/33/32/57/519333257.db2.gz RBDSOWGJNCCHLE-SFHVURJKSA-N 1 0 371.481 1.126 50 30 FDEARO CNC(=O)C1C(=O)[N+](N=Cc2ccc(Cl)cc2)=NN1Cc1ccccc1 ZINC000033436114 519587150 /nfs/dbraw/zinc/58/71/50/519587150.db2.gz HJTKQXMDYPAIRR-SRZZPIQSSA-O 1 0 370.820 1.820 50 30 FDEARO C[N@H+](CC1OCCO1)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 ZINC000061997643 522506730 /nfs/dbraw/zinc/50/67/30/522506730.db2.gz MQJLEBPDEFQAAQ-DIZUZXFTSA-N 1 0 365.470 1.818 50 30 biogenic FDEARO C=CCN(Cc1ccccn1)C(=O)[C@@]12C[NH2+]C[C@@H]1CN(C(=O)C1CC1)C2 ZINC000065395311 522816495 /nfs/dbraw/zinc/81/64/95/522816495.db2.gz QYHXWUGLRHVCCE-OXQOHEQNSA-N 1 0 354.454 1.054 50 30 FDEARO C[C@@H](CC[NH+](C)C)NS(=O)(=O)c1cccc(Br)c1C#N ZINC000225835171 537562069 /nfs/dbraw/zinc/56/20/69/537562069.db2.gz CYOZPXKDIZHLTB-JTQLQIEISA-N 1 0 360.277 1.939 50 30 FDEARO N#CC1(c2ccccc2)CCN(C(=O)CC[NH+]2CCC(C(N)=O)CC2)CC1 ZINC000299798936 571202665 /nfs/dbraw/zinc/20/26/65/571202665.db2.gz SBTBRADUJKJKNW-UHFFFAOYSA-N 1 0 368.481 1.658 50 30 FDEARO CC(C)(O)C#Cc1cccc(C(=O)N2CC[N@H+](CC3CC3)[C@H](CCO)C2)c1 ZINC000952868834 960207608 /nfs/dbraw/zinc/20/76/08/960207608.db2.gz UIEHQKAGSVMNDG-HXUWFJFHSA-N 1 0 370.493 1.728 50 30 FDEARO C[N@@H+]1CC[C@H](CNC(=O)c2ccc(-c3cnc4c(C#N)cnn4c3)cc2)C1 ZINC000534653103 540394492 /nfs/dbraw/zinc/39/44/92/540394492.db2.gz KNGXNGAVURIZGD-CQSZACIVSA-N 1 0 360.421 1.949 50 30 FDEARO CCCCCCCCCn1c(NCC[NH3+])nc2c1c(=O)[nH]c(=O)n2C ZINC000002068952 204024611 /nfs/dbraw/zinc/02/46/11/204024611.db2.gz WONBQWJRWKMOIG-UHFFFAOYSA-N 1 0 350.467 1.545 50 30 FDEARO CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccc(Cl)cc1Cl ZINC000015080864 204604277 /nfs/dbraw/zinc/60/42/77/204604277.db2.gz OCXZIERSIOOQNU-AWEZNQCLSA-N 1 0 373.236 1.860 50 30 FDEARO O=S(=O)(NCC#CC[NH+]1CCCC1)c1ccc(Br)s1 ZINC000075164728 205036352 /nfs/dbraw/zinc/03/63/52/205036352.db2.gz YEFLIKPEFBZZFO-UHFFFAOYSA-N 1 0 363.302 1.888 50 30 FDEARO C=CCNC(=O)C[NH2+][C@H](C)c1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000016695799 518768075 /nfs/dbraw/zinc/76/80/75/518768075.db2.gz KJHKUUGUHCWTNX-CQSZACIVSA-N 1 0 353.488 1.670 50 30 FDEARO C=CC[N@@H+]1CC[C@@H](CNC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C1 ZINC000299756692 518868649 /nfs/dbraw/zinc/86/86/49/518868649.db2.gz HOXWLPUFXOLMKG-INIZCTEOSA-N 1 0 357.454 1.397 50 30 FDEARO C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCC[C@@H]2[NH+](C)C)c1 ZINC000072295884 522208380 /nfs/dbraw/zinc/20/83/80/522208380.db2.gz ZDLNSUZBHKUYBE-HOTGVXAUSA-N 1 0 351.472 1.363 50 30 FDEARO C=CCN1CC[C@@]2(CN(C(=O)c3c[nH]nc3CC)CC[N@@H+]2C)CCC1=O ZINC000091391015 524698046 /nfs/dbraw/zinc/69/80/46/524698046.db2.gz ODDPQDNJBZEVIG-LJQANCHMSA-N 1 0 359.474 1.297 50 30 FDEARO N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CCC[N@@H+](CC(N)=O)C2)CC1 ZINC000091745501 524770719 /nfs/dbraw/zinc/77/07/19/524770719.db2.gz BFDNDFIUDNKEEP-INIZCTEOSA-N 1 0 354.454 1.268 50 30 FDEARO N#Cc1cccc(C2CCN(C(=O)[C@@H]3CCC[N@@H+](CC(N)=O)C3)CC2)c1 ZINC000091932009 524813276 /nfs/dbraw/zinc/81/32/76/524813276.db2.gz TYENBVBVCPCPEN-GOSISDBHSA-N 1 0 354.454 1.462 50 30 FDEARO C[NH+]1CCC(C#N)(NC(=O)CCCN2C(=O)c3ccccc3C2=O)CC1 ZINC000095356891 525031032 /nfs/dbraw/zinc/03/10/32/525031032.db2.gz PFDDPEAZEKAPKI-UHFFFAOYSA-N 1 0 354.410 1.167 50 30 FDEARO C=CCN1CC[C@@]2(CN(Cc3nncn3C(C)C)CC[N@@H+]2C)CCC1=O ZINC000107410317 525887023 /nfs/dbraw/zinc/88/70/23/525887023.db2.gz ISGBXFJJPPHZPC-LJQANCHMSA-N 1 0 360.506 1.544 50 30 FDEARO C[NH+]1CCC(CNC(=O)[C@]2(C#N)CC23CCCC3)(N2CCOCC2)CC1 ZINC000334004289 537358790 /nfs/dbraw/zinc/35/87/90/537358790.db2.gz SSXQQRJPZMCTRA-HXUWFJFHSA-N 1 0 360.502 1.373 50 30 FDEARO C[NH+](C)C[C@@]1(O)CCN(C(=O)c2ccc(-c3cccc(C#N)n3)cc2)C1 ZINC000426712008 571322256 /nfs/dbraw/zinc/32/22/56/571322256.db2.gz IHKIZUIRCWQNCN-FQEVSTJZSA-N 1 0 350.422 1.759 50 30 FDEARO N#Cc1ccc(C(=O)N[C@H]2C3CN4CC2(c2ccccc2)C[N@H+](C3)CC4)cn1 ZINC000670439715 571348310 /nfs/dbraw/zinc/34/83/10/571348310.db2.gz QMRCQDYTYFBZLH-DHHCDUQHSA-N 1 0 373.460 1.251 50 30 FDEARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CC1=C(c2cccs2)CCC1=O ZINC000067435244 671354793 /nfs/dbraw/zinc/35/47/93/671354793.db2.gz VWACHSBLGTUOEU-FZMZJTMJSA-N 1 0 361.467 1.319 50 30 FDEARO C[NH+]1CCC(C#N)(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)CC1 ZINC000089375162 1006157491 /nfs/dbraw/zinc/15/74/91/1006157491.db2.gz IYTJCYGDFAIJQB-RUDMXATFSA-N 1 0 352.438 1.696 50 30 FDEARO C=CCc1c(C)[nH+]c(N)nc1N1CCC2(CC[C@@H](CNC(C)=O)O2)CC1 ZINC000095384261 132304545 /nfs/dbraw/zinc/30/45/45/132304545.db2.gz NXVZQHYQUUIRGT-HNNXBMFYSA-N 1 0 359.474 1.750 50 30 FDEARO CC(=O)C1=C(O)C(=O)N(CCN2CC[NH2+]CC2)[C@H]1c1ccccc1Cl ZINC000022790978 518911688 /nfs/dbraw/zinc/91/16/88/518911688.db2.gz AKLDENQIGYRSPJ-INIZCTEOSA-N 1 0 363.845 1.530 50 30 FDEARO C#CCOC[C@@H](O)C[NH2+][C@@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160736 519618778 /nfs/dbraw/zinc/61/87/78/519618778.db2.gz JVYQVTSRXFVXAE-JKSUJKDBSA-N 1 0 374.397 1.942 50 30 FDEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCCC[C@@H]2C(=O)N2CCOCC2)cc1 ZINC000066892799 523248899 /nfs/dbraw/zinc/24/88/99/523248899.db2.gz OFIMDRHNXDKVKY-IEBWSBKVSA-N 1 0 373.453 1.011 50 30 FDEARO CNS(=O)(=O)c1ccc(C[N+](=O)[C@H]2N(C)C(=S)SC2(C)C)cc1 ZINC000002254869 204030774 /nfs/dbraw/zinc/03/07/74/204030774.db2.gz ATVYOJCRWDCIPB-AXIYWZQUSA-N 1 0 373.525 1.592 50 30 FDEARO C[NH+](C)CCNC(=O)C(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 ZINC000006662086 204259440 /nfs/dbraw/zinc/25/94/40/204259440.db2.gz SUTNXIXCXTYVCG-UHFFFAOYSA-N 1 0 350.444 1.087 50 30 FDEARO CC(C)NC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1cccn1-c1cccc(C#N)c1 ZINC000067605673 205377191 /nfs/dbraw/zinc/37/71/91/205377191.db2.gz TYXVJYRXBJUEDA-APWZRJJASA-N 1 0 351.454 1.775 50 30 FDEARO C=CCn1cc[n+](CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)c1 ZINC000007058751 206206469 /nfs/dbraw/zinc/20/64/69/206206469.db2.gz JMQSRGZCRVZVES-UHFFFAOYSA-O 1 0 358.374 1.174 50 30 FDEARO COCC[N@@H+]1CCC[C@H](C(=O)N2CCN(c3ccccc3C#N)CC2)C1 ZINC000097797709 132231095 /nfs/dbraw/zinc/23/10/95/132231095.db2.gz QFIIOTUAZZZACO-SFHVURJKSA-N 1 0 356.470 1.565 50 30 FDEARO C[N@@H+]1CCN(c2ccc(C#N)cn2)C[C@]12CCC(=O)N(CC1CC1)CC2 ZINC000230194773 132289266 /nfs/dbraw/zinc/28/92/66/132289266.db2.gz MCNMHFHFTQBCND-HXUWFJFHSA-N 1 0 353.470 1.866 50 30 FDEARO COCCNC(=O)[C@H]1CCC[N@@H+](C2CCN(c3ccc(C#N)cn3)CC2)C1 ZINC000071749090 136140155 /nfs/dbraw/zinc/14/01/55/136140155.db2.gz LMAZMPFPWLEJCK-KRWDZBQOSA-N 1 0 371.485 1.397 50 30 FDEARO Cc1ccccc1C[N@@H+]1CCCN(C(=O)Cn2cnc(C#N)c2C#N)CC1 ZINC000126147737 173030810 /nfs/dbraw/zinc/03/08/10/173030810.db2.gz VLMDUYAEHMUHAR-UHFFFAOYSA-N 1 0 362.437 1.669 50 30 FDEARO C=C[C@@](C)(O)C[N@@H+]1CCc2nc(Cc3ccc(OC)cc3)[nH]c(=O)c2C1 ZINC000004720182 518309264 /nfs/dbraw/zinc/30/92/64/518309264.db2.gz ZDRAMHLZROFUPX-HXUWFJFHSA-N 1 0 355.438 1.664 50 30 FDEARO N#CCCN(CC[NH+]1CCCC1)S(=O)(=O)CCOc1ccccc1 ZINC000005173906 518334155 /nfs/dbraw/zinc/33/41/55/518334155.db2.gz UMMFPGSEOAMZBB-UHFFFAOYSA-N 1 0 351.472 1.707 50 30 FDEARO C#CC[NH+]1CCC(C(=O)NCc2ccccc2CN2CCCC2=O)CC1 ZINC000050029856 522878365 /nfs/dbraw/zinc/87/83/65/522878365.db2.gz RULDAKSFKNKGBU-UHFFFAOYSA-N 1 0 353.466 1.770 50 30 FDEARO COc1ccc(C=N[N+]2=NN(C)C(C(=O)NCc3ccccc3)C2=O)cc1 ZINC000033436097 523459046 /nfs/dbraw/zinc/45/90/46/523459046.db2.gz NZQXOPRXHYYBER-FYJGNVAPSA-O 1 0 366.401 1.234 50 30 FDEARO CCC[C@H]1C[N@H+](Cc2cc(C#N)n(C)c2C)C[C@@H]1NS(=O)(=O)CC ZINC000092021997 524831795 /nfs/dbraw/zinc/83/17/95/524831795.db2.gz CWFSZIMCUXTRIG-YOEHRIQHSA-N 1 0 352.504 1.745 50 30 FDEARO CCN(CC)C(=O)CN1CCN(c2cc(C#N)c(OC3CC3)cn2)CC1 ZINC000170610835 525644007 /nfs/dbraw/zinc/64/40/07/525644007.db2.gz PCRZCQNWNBJBCP-UHFFFAOYSA-N 1 0 357.458 1.485 50 30 FDEARO C=CC[NH+]1CCC(NC(=O)N2CCN(C(=O)c3ccccn3)CC2)CC1 ZINC000171738503 526103631 /nfs/dbraw/zinc/10/36/31/526103631.db2.gz VBKCLFPLDPURPK-UHFFFAOYSA-N 1 0 357.458 1.199 50 30 FDEARO O=C(C1=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1cccnc1)c1ccccc1 ZINC000019972721 526267876 /nfs/dbraw/zinc/26/78/76/526267876.db2.gz BYPQKOFOSXOGBE-QGZVFWFLSA-N 1 0 367.405 1.242 50 30 FDEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccco1 ZINC000102746351 527602613 /nfs/dbraw/zinc/60/26/13/527602613.db2.gz REROPCHXZRMUFD-UYTDBDHRSA-N 1 0 372.425 1.613 50 30 FDEARO COCCC1([NH+](C)C)CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000575544536 550465153 /nfs/dbraw/zinc/46/51/53/550465153.db2.gz FQFKOGYOGIWRRS-UHFFFAOYSA-N 1 0 351.472 1.680 50 30 FDEARO C[NH+](C)C[C@H]1COC2(CCCC2)CN1S(=O)(=O)c1ccsc1C#N ZINC000585094397 551568275 /nfs/dbraw/zinc/56/82/75/551568275.db2.gz YBAFVZSCGZEDDC-ZDUSSCGKSA-N 1 0 369.512 1.884 50 30 FDEARO C[NH+](C)Cc1cc(CNC(=O)N2CC[C@H](S(C)(=O)=O)C2)ccc1F ZINC000330433501 676690480 /nfs/dbraw/zinc/69/04/80/676690480.db2.gz XLXAQSVSOXVPNM-AWEZNQCLSA-N 1 0 357.451 1.420 50 30 FDEARO Cc1ccc(C2[N+](=O)[C@@]3(CCCCC3=NNC(N)=S)N(O)C2(C)C)o1 ZINC000885977623 985812826 /nfs/dbraw/zinc/81/28/26/985812826.db2.gz YPQINPFBELRJJN-INIZCTEOSA-N 1 0 365.459 1.830 50 30 FDEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]C1CCCC1)C2 ZINC000014745942 203858198 /nfs/dbraw/zinc/85/81/98/203858198.db2.gz ARMGQVPYHGOSLG-INIZCTEOSA-N 1 0 358.486 1.931 50 30 FDEARO CCCCCCCCn1c(NCC[NH+](C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000001745353 204018658 /nfs/dbraw/zinc/01/86/58/204018658.db2.gz LWHHPXLQNQIRTP-UHFFFAOYSA-N 1 0 364.494 1.757 50 30 FDEARO C=CCOc1ccc(C[NH+]2CCC3(CC2)NCCNC3=O)c(OCC=C)c1 ZINC000067881029 205028707 /nfs/dbraw/zinc/02/87/07/205028707.db2.gz FGVUMWNPGRVOQP-UHFFFAOYSA-N 1 0 371.481 1.870 50 30 FDEARO C=CC(C)(C)OC[C@H](O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022918154 206396005 /nfs/dbraw/zinc/39/60/05/206396005.db2.gz KYFRJBBPYSLQDH-QGZVFWFLSA-N 1 0 362.470 1.875 50 30 FDEARO C=C(C)COc1ccccc1C[NH2+]C[C@H]1CN(S(C)(=O)=O)CCO1 ZINC000055061105 518622673 /nfs/dbraw/zinc/62/26/73/518622673.db2.gz CFVDVQWYPMQPDY-INIZCTEOSA-N 1 0 354.472 1.392 50 30 FDEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](N(C)CC[NH+](CC)CC)C2 ZINC000023353484 518946865 /nfs/dbraw/zinc/94/68/65/518946865.db2.gz WEMLYLDOFVAIMO-MRXNPFEDSA-N 1 0 361.534 1.902 50 30 FDEARO Cc1c(C#N)c2ccccc2n1CC(=O)N1CCO[C@]2(C1)C[NH2+]CCOC2 ZINC000072162585 522189135 /nfs/dbraw/zinc/18/91/35/522189135.db2.gz JBHJUVQKKMRSCB-FQEVSTJZSA-N 1 0 368.437 1.039 50 30 FDEARO C=CCc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)ccc1OCC ZINC000055370581 523803232 /nfs/dbraw/zinc/80/32/32/523803232.db2.gz HLMHXCWNVXRSSY-PMACEKPBSA-N 1 0 359.514 1.606 50 30 FDEARO C=CCN1CC2(CCC1=O)CC[NH+](CC[C@H]1CCS(=O)(=O)C1)CC2 ZINC000091817913 524792569 /nfs/dbraw/zinc/79/25/69/524792569.db2.gz FXZMINQRNNVIOV-INIZCTEOSA-N 1 0 354.516 1.702 50 30 FDEARO C=CCN1CC[C@]2(CN(c3ncnc4nc[nH]c43)CC[N@H+]2C)CCC1=O ZINC000091997891 534853375 /nfs/dbraw/zinc/85/33/75/534853375.db2.gz JUSQOQJJWMPCFG-SFHVURJKSA-N 1 0 355.446 1.042 50 30 FDEARO CC(C)[N@@H+]1CCO[C@H](CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1 ZINC000097635073 535222514 /nfs/dbraw/zinc/22/25/14/535222514.db2.gz HNMYOZPETFDDMN-QGZVFWFLSA-N 1 0 357.458 1.101 50 30 FDEARO Cc1c(CN2CCCn3nc([C@@H](O)C[NH+](C)C)cc3C2)cc(C#N)n1C ZINC000220378726 537488086 /nfs/dbraw/zinc/48/80/86/537488086.db2.gz RQBMUXQHBQPCTA-IBGZPJMESA-N 1 0 356.474 1.403 50 30 FDEARO C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCO[C@@H]2CC[N@H+](C)C[C@@H]21 ZINC000328590955 571323535 /nfs/dbraw/zinc/32/35/35/571323535.db2.gz DOWRVYOCYAIRCE-FXUDXRNXSA-N 1 0 352.479 1.841 50 30 FDEARO C=C(C)C[NH+]1CCC(NC(=O)N2CCC[C@H](S(C)(=O)=O)CC2)CC1 ZINC000332259652 676738505 /nfs/dbraw/zinc/73/85/05/676738505.db2.gz BTZZGVFRPDOAPM-INIZCTEOSA-N 1 0 357.520 1.636 50 30 FDEARO C#CCN1CC[C@@H]([NH+]2CCN(Cc3cccc(OC)c3)CC2)CCC1=O ZINC000023363175 785810244 /nfs/dbraw/zinc/81/02/44/785810244.db2.gz ZGEAPCPABVBNGU-IBGZPJMESA-N 1 0 355.482 1.827 50 30 FDEARO C[N@@H+]1CC[C@]2(CCN(C(=O)NC[C@H]3CCn4ncc(C(N)=O)c4C3)C2)C1 ZINC000330199426 795701270 /nfs/dbraw/zinc/70/12/70/795701270.db2.gz VKPMXOFNFPTFDS-UGSOOPFHSA-N 1 0 360.462 1.270 50 30 FDEARO C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]([NH2+]C(C)C)C2)cc1 ZINC000058323969 206682581 /nfs/dbraw/zinc/68/25/81/206682581.db2.gz UIPBDXQZHZFNCV-INIZCTEOSA-N 1 0 363.483 1.201 50 30 FDEARO CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCC[NH+](C)C)o2)cc1 ZINC000012421017 207373404 /nfs/dbraw/zinc/37/34/04/207373404.db2.gz BMGAETDFBWCPBJ-UHFFFAOYSA-N 1 0 363.443 1.437 50 30 FDEARO C=CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1 ZINC000013007885 518646533 /nfs/dbraw/zinc/64/65/33/518646533.db2.gz KXCBAAOEVNAIKW-IBGZPJMESA-N 1 0 370.497 1.624 50 30 FDEARO CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCC[NH+](C)C)o2)o1 ZINC000071284511 522109051 /nfs/dbraw/zinc/10/90/51/522109051.db2.gz PRLVDWLIZSZYLJ-UHFFFAOYSA-N 1 0 353.404 1.030 50 30 FDEARO Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@](O)(C[NH+](C)C)C1 ZINC000072163730 522189443 /nfs/dbraw/zinc/18/94/43/522189443.db2.gz UQSHRTCTFXQTTN-FQEVSTJZSA-N 1 0 354.454 1.737 50 30 FDEARO C=CCN1c2ccccc2[C@@]2([NH2+][C@H](CC(C)C)[C@H]3C(=O)N(C)C(=O)[C@H]32)C1=O ZINC000085699388 524365508 /nfs/dbraw/zinc/36/55/08/524365508.db2.gz QIDWEBHGJLGEGZ-FKRHRZSBSA-N 1 0 367.449 1.663 50 30 FDEARO C=CCN1CC[C@]2(CN(C(=O)c3ccn(CC)n3)CC[N@@H+]2C)CCC1=O ZINC000091562902 524726794 /nfs/dbraw/zinc/72/67/94/524726794.db2.gz JCHABHWKSPVBNV-IBGZPJMESA-N 1 0 359.474 1.228 50 30 FDEARO N#CCCN(CCC#N)C(=O)C[N@@H+]1CCC[C@@H](C(=O)NC2CCCCC2)C1 ZINC000058223591 526452891 /nfs/dbraw/zinc/45/28/91/526452891.db2.gz NKQRBBMPNAIQMI-QGZVFWFLSA-N 1 0 373.501 1.803 50 30 FDEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccco1 ZINC000102735797 526483656 /nfs/dbraw/zinc/48/36/56/526483656.db2.gz GWPVYESNLZRZOY-DPEHCCBOSA-N 1 0 358.398 1.603 50 30 FDEARO COCC[N@@H+]1CC[C@H](CNS(=O)(=O)c2ccc(C#N)cc2Cl)C1 ZINC000670471650 571046212 /nfs/dbraw/zinc/04/62/12/571046212.db2.gz BZMOHEPLTJLTFD-CYBMUJFWSA-N 1 0 357.863 1.458 50 30 FDEARO Cc1c(C(=O)Nc2nc3c(cccc3C#N)n2C)nnn1[C@@H]1CC[NH2+]C1 ZINC000952852457 960170521 /nfs/dbraw/zinc/17/05/21/960170521.db2.gz ZARZRODYZXEMJE-GFCCVEGCSA-N 1 0 350.386 1.132 50 30 FDEARO Cn1c(NN=Cc2ccc(Br)cc2)c([N+]#N)c(=O)n(C)c1=O ZINC000004785498 207048694 /nfs/dbraw/zinc/04/86/94/207048694.db2.gz MMXKOVOEPXACLP-VBQYLHGJSA-N 1 0 363.175 1.376 50 30 FDEARO C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(C)C)[NH2+][C@]21c2cc(F)ccc2NC1=O ZINC000248190243 518843787 /nfs/dbraw/zinc/84/37/87/518843787.db2.gz KKLGMHMENFHEAW-XMDUPGNXSA-N 1 0 357.385 1.388 50 30 FDEARO C#C[C@](C)(CC)OC[C@@H](O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022918257 518921511 /nfs/dbraw/zinc/92/15/11/518921511.db2.gz HJEOOMUVEKUXHJ-GHTZIAJQSA-N 1 0 374.481 1.712 50 30 FDEARO CC(C)NC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CC1=C(c2ccccc2)CCC1=O ZINC000067921232 519714672 /nfs/dbraw/zinc/71/46/72/519714672.db2.gz MRYSJWZBPGVPQG-YJBOKZPZSA-N 1 0 369.465 1.646 50 30 FDEARO COc1ccc(CONC(N)=C2C(=[NH2+])C3(CCCC3)N(C)C2=O)cc1F ZINC000058370816 522252175 /nfs/dbraw/zinc/25/21/75/522252175.db2.gz LXCJTZZAJKVGPR-UHFFFAOYSA-N 1 0 362.405 1.621 50 30 FDEARO COC1(OC)N=C(N)[C@@]2(C#N)C3(CC[NH+](Cc4ccccc4)CC3)[C@]21C#N ZINC000004744798 522640320 /nfs/dbraw/zinc/64/03/20/522640320.db2.gz ACQOSMRJEGHXKK-RBUKOAKNSA-N 1 0 365.437 1.620 50 30 FDEARO CN1CC[C@]2(CN(Cc3ccc(C#CCO)cc3)CC[N@@H+]2C)CCC1=O ZINC000091503949 524716949 /nfs/dbraw/zinc/71/69/49/524716949.db2.gz LCIMJVOPVUNYPA-NRFANRHFSA-N 1 0 355.482 1.159 50 30 FDEARO C[NH+](C)C[C@]1(O)CCN(C(=O)c2ccc(-c3cccc(C#N)n3)cc2)C1 ZINC000426712009 571322228 /nfs/dbraw/zinc/32/22/28/571322228.db2.gz IHKIZUIRCWQNCN-HXUWFJFHSA-N 1 0 350.422 1.759 50 30 FDEARO CS(=O)(=O)NC[C@@H]1CCC[C@H]1NC(=O)c1cccc(-n2ccnc2)c1 ZINC000328589420 571323485 /nfs/dbraw/zinc/32/34/85/571323485.db2.gz BLNXAVPAERMHCO-GOEBONIOSA-N 1 0 362.455 1.895 50 30 FDEARO C[C@H](c1ccncc1)[NH+]1CCC(NC(=O)N2CC[C@](F)(CO)C2)CC1 ZINC000328706686 676603277 /nfs/dbraw/zinc/60/32/77/676603277.db2.gz PSUNRWJWHFJGOX-RDTXWAMCSA-N 1 0 350.438 1.927 50 30 FDEARO C[NH+]1CCN(Cc2ccc(C(=O)NCC3CCN(CC#N)CC3)cc2)CC1 ZINC000329792747 795620305 /nfs/dbraw/zinc/62/03/05/795620305.db2.gz FLMGQWWLHCAGTF-UHFFFAOYSA-N 1 0 369.513 1.399 50 30 FDEARO N#Cc1cccnc1N1CCC(NC(=O)N2C[C@@H]3CC[C@H]2C[NH2+]C3)CC1 ZINC000826795752 924309482 /nfs/dbraw/zinc/30/94/82/924309482.db2.gz FQXRZUUMNZSDFW-PBHICJAKSA-N 1 0 354.458 1.315 50 30 FDEARO CC1(C)C(c2ccco2)[N+](=O)[C@@]2(CCCCCC2=NNC(N)=S)N1O ZINC000005059285 207077931 /nfs/dbraw/zinc/07/79/31/207077931.db2.gz VRCKGSTUOLAVEP-IQFISFIMSA-N 1 0 365.459 1.912 50 30 FDEARO COc1ccc(-c2c(C#N)c(N)nc3c2C[NH2+]CC3)cc1Cn1cncn1 ZINC000072137092 208806576 /nfs/dbraw/zinc/80/65/76/208806576.db2.gz RLJSCAKJTPYNBM-UHFFFAOYSA-N 1 0 361.409 1.497 50 30 FDEARO C=CCn1c(SCc2nc(COC)no2)nnc1C1CC[NH2+]CC1 ZINC000426489338 263602688 /nfs/dbraw/zinc/60/26/88/263602688.db2.gz INVZCVATLIUBAH-UHFFFAOYSA-N 1 0 350.448 1.753 50 30 FDEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(n3cc(C(=O)NCCO)nn3)CC2)CC1 ZINC000011788745 518574140 /nfs/dbraw/zinc/57/41/40/518574140.db2.gz FISZPDQPMOKOTI-QGZVFWFLSA-N 1 0 373.501 1.940 50 30 FDEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(CCO)CC4)[C@H]3C[C@@H]12 ZINC000020410623 518848603 /nfs/dbraw/zinc/84/86/03/518848603.db2.gz OIXWLFJIDUVQFO-WVXKDWSHSA-N 1 0 362.514 1.911 50 30 biogenic FDEARO COCC[N@@H+]1CC[C@H](C(=O)N2CCN(Cc3ccccc3C#N)CC2)C1 ZINC000065373855 522810147 /nfs/dbraw/zinc/81/01/47/522810147.db2.gz YLBXPXURPCVMKJ-IBGZPJMESA-N 1 0 356.470 1.171 50 30 FDEARO N#Cc1cccnc1N1CCN(c2nc(CC[NH3+])nc3ccccc32)CC1 ZINC000065499011 522830575 /nfs/dbraw/zinc/83/05/75/522830575.db2.gz BHICMIVWCWFGHK-UHFFFAOYSA-N 1 0 359.437 1.724 50 30 FDEARO CCn1c([C@@H]2CCCN(c3cccc(C#N)n3)C2)nn(CC[NH+](C)C)c1=O ZINC000067742313 523566630 /nfs/dbraw/zinc/56/66/30/523566630.db2.gz NWXTYTVVLHMYDF-OAHLLOKOSA-N 1 0 369.473 1.277 50 30 FDEARO C=CCn1cc(C[NH2+]CCNS(=O)(=O)c2ccc(OC)cc2)c(C)n1 ZINC000055226989 523774517 /nfs/dbraw/zinc/77/45/17/523774517.db2.gz OKABKHRIRAKOEK-UHFFFAOYSA-N 1 0 364.471 1.454 50 30 FDEARO N#C[C@@H]1CCCN(C(=O)NCCN2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000426412131 571221622 /nfs/dbraw/zinc/22/16/22/571221622.db2.gz CKOADYOEALZKMI-IBGZPJMESA-N 1 0 355.486 1.749 50 30 FDEARO N#Cc1ccc(S(=O)(=O)NCCC[N@H+]2CCCC[C@H]2CO)c(Cl)c1 ZINC000670456104 571353946 /nfs/dbraw/zinc/35/39/46/571353946.db2.gz CIWPBDZFINRALU-AWEZNQCLSA-N 1 0 371.890 1.727 50 30 FDEARO CN1CCc2c(C#N)c(NCC[NH+](C)C)nc(NC[C@H]3CCCO3)c2C1 ZINC000006166943 207132901 /nfs/dbraw/zinc/13/29/01/207132901.db2.gz OGYAVNWZXDLEEU-CQSZACIVSA-N 1 0 358.490 1.506 50 30 FDEARO CN1CC[NH+]([C@H]2CCN(Cc3ccccc3C#N)C[C@H]2CCCO)CC1 ZINC000091997923 209010786 /nfs/dbraw/zinc/01/07/86/209010786.db2.gz HYIYPKVGUZQJKE-RTWAWAEBSA-N 1 0 356.514 1.769 50 30 FDEARO N#Cc1ccccc1C(=O)N1CC[C@H]([NH+]2CCOCC2)[C@H](CCCO)C1 ZINC000095371782 209035248 /nfs/dbraw/zinc/03/52/48/209035248.db2.gz UCBJWZNVDFDHHN-MJGOQNOKSA-N 1 0 357.454 1.494 50 30 FDEARO C#CCN(CC=C)C(=O)[C@H]1CCC[N@@H+](C2CCN(C(=O)C3CC3)CC2)C1 ZINC000015066406 518257015 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FDEARO C=CCN1CC[C@@]2(CN(C(=O)c3cnn(CC)c3)CC[N@@H+]2C)CCC1=O ZINC000091872341 524803667 /nfs/dbraw/zinc/80/36/67/524803667.db2.gz WIEIWJCWXMXTAP-LJQANCHMSA-N 1 0 359.474 1.228 50 30 FDEARO OCC#Cc1ccc(C[N@@H+]2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)s1 ZINC000299795387 527519606 /nfs/dbraw/zinc/51/96/06/527519606.db2.gz LZSBMNCNRSPKLL-VLQPXKRTSA-N 1 0 363.479 1.080 50 30 FDEARO COCCN1CC[C@]2(CN(c3cc(C#N)ccn3)CC[N@@H+]2C)CCC1=O ZINC000095355810 536879721 /nfs/dbraw/zinc/87/97/21/536879721.db2.gz DPSYZDNPSZYJFK-IBGZPJMESA-N 1 0 357.458 1.103 50 30 FDEARO N#Cc1ccccc1NC(=O)C(=O)NCC1CC[NH+](C2CCOCC2)CC1 ZINC000225565305 537553845 /nfs/dbraw/zinc/55/38/45/537553845.db2.gz FUVBNXSGTCVMLF-UHFFFAOYSA-N 1 0 370.453 1.504 50 30 FDEARO COc1ccccc1[C@H](CNC(=O)N[C@H]1CC(=O)N(C)C1)[NH+]1CCCCC1 ZINC000329923275 537646894 /nfs/dbraw/zinc/64/68/94/537646894.db2.gz IJPFHXAJRPKXQT-RDJZCZTQSA-N 1 0 374.485 1.957 50 30 FDEARO C[NH+](C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)c1cccc(C#N)c1 ZINC000169783901 864512888 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50 30 FDEARO C=CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1 ZINC000013007883 518647043 /nfs/dbraw/zinc/64/70/43/518647043.db2.gz KXCBAAOEVNAIKW-LJQANCHMSA-N 1 0 370.497 1.624 50 30 FDEARO COc1ccc(C(=O)Cn2c[n+](CC(=O)c3ccc(OC)cc3)cn2)cc1 ZINC000004110136 523596105 /nfs/dbraw/zinc/59/61/05/523596105.db2.gz PDTBGSCIDSSTIB-UHFFFAOYSA-N 1 0 366.397 1.954 50 30 FDEARO COC(=O)CC1([NH2+]CC(=O)Nc2ccc(C#N)c(Cl)c2)CCOCC1 ZINC000079109478 523706740 /nfs/dbraw/zinc/70/67/40/523706740.db2.gz IETQUUNXPNYGBQ-UHFFFAOYSA-N 1 0 365.817 1.852 50 30 FDEARO CCn1cc(CN2CC[N@H+](C)[C@]3(C2)CCC(=O)N(CC)CC3)cc1C#N ZINC000107694545 525909230 /nfs/dbraw/zinc/90/92/30/525909230.db2.gz XHBSXDDXZJLSOB-HXUWFJFHSA-N 1 0 357.502 1.898 50 30 FDEARO N#CC1(c2ccccc2)CCN(C(=O)NCC2CC[NH+](CCO)CC2)CC1 ZINC000426634367 571105627 /nfs/dbraw/zinc/10/56/27/571105627.db2.gz YVDIJWJQBQQBKB-UHFFFAOYSA-N 1 0 370.497 1.958 50 30 FDEARO CN(C)C(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C1CCN(Cc2ccccc2C#N)CC1 ZINC000257174929 793806693 /nfs/dbraw/zinc/80/66/93/793806693.db2.gz MCPDHZZYIAAVHV-MOPGFXCFSA-N 1 0 356.470 1.046 50 30 FDEARO C[C@H]1CN(C(=O)CON=C(N)c2cccc(C[NH+]3CCCCC3)c2)CCO1 ZINC000084715076 861232872 /nfs/dbraw/zinc/23/28/72/861232872.db2.gz PZKCMWZSPKIUJC-INIZCTEOSA-N 1 0 374.485 1.557 50 30 FDEARO C[N@@H+]1CCCN(c2ncccc2C[NH2+]Cc2cc(C#CCO)cs2)CC1 ZINC000011814431 893763154 /nfs/dbraw/zinc/76/31/54/893763154.db2.gz QDQOVNZDXDRTHW-UHFFFAOYSA-N 1 0 370.522 1.919 50 30 FDEARO C=C(C)C[NH2+]Cc1cccc(OC)c1OC[C@H](O)CN1CCOCC1 ZINC000039537654 210044356 /nfs/dbraw/zinc/04/43/56/210044356.db2.gz BVJWDWMUHQMKRF-QGZVFWFLSA-N 1 0 350.459 1.433 50 30 FDEARO COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH3+])ccc1O ZINC000020528624 211285504 /nfs/dbraw/zinc/28/55/04/211285504.db2.gz CZVNKPKZWSKABE-QGZVFWFLSA-N 1 0 368.389 1.938 50 30 FDEARO CC[NH+](CC)Cc1ccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 ZINC000014160921 211079303 /nfs/dbraw/zinc/07/93/03/211079303.db2.gz YDHWRDDAGDESCW-UHFFFAOYSA-N 1 0 355.442 1.410 50 30 FDEARO CC1(C)C(c2ccco2)[N+](=O)[C@]2(CCCCCC2=NNC(N)=S)N1O ZINC000005059284 210595098 /nfs/dbraw/zinc/59/50/98/210595098.db2.gz VRCKGSTUOLAVEP-YAJBTMAUSA-N 1 0 365.459 1.912 50 30 FDEARO C[NH+]1CCN(c2ncccc2CNS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000058186322 136130731 /nfs/dbraw/zinc/13/07/31/136130731.db2.gz SAQFGWTWGPSDTG-UHFFFAOYSA-N 1 0 371.466 1.184 50 30 FDEARO CCCCCCCCN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000097992552 222218781 /nfs/dbraw/zinc/21/87/81/222218781.db2.gz JRXBBVAUWLJOIN-UHFFFAOYSA-N 1 0 360.462 1.990 50 30 FDEARO [NH2+]=C(NC[C@H]1COc2ccccc2C1)N1CCN(c2ccccn2)CC1 ZINC000095948296 263429608 /nfs/dbraw/zinc/42/96/08/263429608.db2.gz ZUEBDSCPTBURQW-INIZCTEOSA-N 1 0 351.454 1.770 50 30 FDEARO C#C[C@@](C)(CC)OC[C@@H](O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022918251 518920750 /nfs/dbraw/zinc/92/07/50/518920750.db2.gz HJEOOMUVEKUXHJ-RXVVDRJESA-N 1 0 374.481 1.712 50 30 FDEARO CCOc1cc(C#N)ccc1OCC(=O)NC[C@@H](CC[NH+](C)C)OCC ZINC000075108752 522880333 /nfs/dbraw/zinc/88/03/33/522880333.db2.gz AIHWXNCOCKGUIG-MRXNPFEDSA-N 1 0 363.458 1.809 50 30 FDEARO Cn1cc(C#N)cc1C(=O)N1CCC2(CCC(=O)N(CC[NH+](C)C)C2)CC1 ZINC000091663594 524755961 /nfs/dbraw/zinc/75/59/61/524755961.db2.gz CWCDPAJHHDBZEX-UHFFFAOYSA-N 1 0 371.485 1.303 50 30 FDEARO N#CC1(C(=O)N2C[C@H]3CC[C@@H]2C[N@H+](Cc2ccncc2)C3)CCOCC1 ZINC000092096468 524847516 /nfs/dbraw/zinc/84/75/16/524847516.db2.gz DASKFJSYCGEKIY-ZWKOTPCHSA-N 1 0 354.454 1.825 50 30 FDEARO Cc1c(C#N)c2ccccc2n1CC(=O)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000252504506 537250704 /nfs/dbraw/zinc/25/07/04/537250704.db2.gz VJPWZGVNXKTYFX-PMACEKPBSA-N 1 0 366.465 1.879 50 30 FDEARO C[C@H](NC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1)C1=CC[N@H+](C)CC1 ZINC000329286178 794094970 /nfs/dbraw/zinc/09/49/70/794094970.db2.gz GUFDLFQXUUJDHF-FDQGKXFDSA-N 1 0 359.474 1.937 50 30 FDEARO C=CCN1CC[C@]2(CN(CCC(=O)N3CCCC3)CC[N@H+]2C)CCC1=O ZINC000091649840 210074629 /nfs/dbraw/zinc/07/46/29/210074629.db2.gz QVOPRSLPHDRTHB-FQEVSTJZSA-N 1 0 362.518 1.184 50 30 FDEARO COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH3+])ccc1O ZINC000020528622 211285560 /nfs/dbraw/zinc/28/55/60/211285560.db2.gz CZVNKPKZWSKABE-KRWDZBQOSA-N 1 0 368.389 1.938 50 30 FDEARO Cc1c(NC(=N)NC(=[NH2+])Nc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000018207027 211196086 /nfs/dbraw/zinc/19/60/86/211196086.db2.gz SGPQNPMPUAFFRT-UHFFFAOYSA-N 1 0 363.425 1.857 50 30 FDEARO CNS(=O)(=O)c1ccc(C[N+](=O)[C@@H]2N(C)C(=S)SC2(C)C)cc1 ZINC000002254871 210386931 /nfs/dbraw/zinc/38/69/31/210386931.db2.gz ATVYOJCRWDCIPB-CHROMADKSA-N 1 0 373.525 1.592 50 30 FDEARO N#Cc1ccccc1N1CCN(c2cc([C@H]3C[C@@H](O)C3)[nH+]c(N)n2)CC1 ZINC000244884106 132291706 /nfs/dbraw/zinc/29/17/06/132291706.db2.gz YFKJGBOVQPTTMR-GASCZTMLSA-N 1 0 350.426 1.495 50 30 FDEARO CC[P+](c1ccc(N(C)C)cc1)(N1CCOCC1)N1CCOCC1 ZINC000005931520 518358087 /nfs/dbraw/zinc/35/80/87/518358087.db2.gz YFNDKMTUCYHGFX-UHFFFAOYSA-N 1 0 352.439 1.910 50 30 FDEARO C=C(C)C[NH2+]Cc1cccc(OC)c1OC[C@@H](O)CN1CCOCC1 ZINC000039537656 518609757 /nfs/dbraw/zinc/60/97/57/518609757.db2.gz BVJWDWMUHQMKRF-KRWDZBQOSA-N 1 0 350.459 1.433 50 30 FDEARO C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cn(CC[NH3+])nn1 ZINC000055197764 523765617 /nfs/dbraw/zinc/76/56/17/523765617.db2.gz QODJLUAWTYKLPU-UHFFFAOYSA-N 1 0 353.386 1.115 50 30 FDEARO N#Cc1ccc(C[N@H+]2C[C@@H](COCC(N)=O)[C@H](c3ccccn3)C2)cc1 ZINC000257175080 793809607 /nfs/dbraw/zinc/80/96/07/793809607.db2.gz NNXGGANWWJDHNF-ZWKOTPCHSA-N 1 0 350.422 1.671 50 30 FDEARO N#Cc1cccc(C[N@@H+]2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)c1 ZINC000169751630 864483568 /nfs/dbraw/zinc/48/35/68/864483568.db2.gz ISWFLKUNFUAFHD-UHFFFAOYSA-N 1 0 365.437 1.079 50 30 FDEARO CC[NH+]1CCN(CCCNC(=O)c2cccc(C#CC(C)(C)O)c2)CC1 ZINC000952980446 960279946 /nfs/dbraw/zinc/27/99/46/960279946.db2.gz XHPXDKGXTFFWRG-UHFFFAOYSA-N 1 0 357.498 1.566 50 30 FDEARO N#Cc1ncn(CC(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)n1 ZINC000014141648 211078644 /nfs/dbraw/zinc/07/86/44/211078644.db2.gz CBPFAYFPPBNREU-UHFFFAOYSA-N 1 0 360.421 1.647 50 30 FDEARO CC(=O)Nc1ccc2c(c1)n1ccccc1[n+]2CC(=O)N1CCOCC1 ZINC000004661750 210548393 /nfs/dbraw/zinc/54/83/93/210548393.db2.gz VDPBUONJLPAMGR-UHFFFAOYSA-O 1 0 353.402 1.197 50 30 FDEARO CCC[N@@H+]1CC[C@@H](CNC(=O)N2CCN(c3ncccc3C#N)CC2)C1 ZINC000097174643 172326403 /nfs/dbraw/zinc/32/64/03/172326403.db2.gz NGUKXLIBZHBWNK-INIZCTEOSA-N 1 0 356.474 1.517 50 30 FDEARO C=CCNC(=O)[C@H](C)N1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058192780 522218447 /nfs/dbraw/zinc/21/84/47/522218447.db2.gz WYDOSBQXRBASQB-RBUKOAKNSA-N 1 0 371.529 1.606 50 30 FDEARO O=C(NCC#CC[NH+]1CCCCC1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000075164773 522888016 /nfs/dbraw/zinc/88/80/16/522888016.db2.gz TUTITYHBWOUYJZ-MRXNPFEDSA-N 1 0 357.429 1.784 50 30 FDEARO C[NH+]1CCC(Oc2ccc(NC(=O)CN3CCC(=O)NC3=O)cn2)CC1 ZINC000328667713 808854115 /nfs/dbraw/zinc/85/41/15/808854115.db2.gz DQSPTVIADPITEG-UHFFFAOYSA-N 1 0 361.402 1.925 50 30 FDEARO C[NH+](C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)c1cccc(C#N)c1 ZINC000169790714 864526599 /nfs/dbraw/zinc/52/65/99/864526599.db2.gz DKVGRYONCBRNKF-IAGOWNOFSA-N 1 0 350.426 1.145 50 30 FDEARO C=CCN1c2ccccc2[C@@]2([NH2+][C@H](CC(C)C)[C@@H]3C(=O)N(C)C(=O)[C@@H]32)C1=O ZINC000217590013 210172663 /nfs/dbraw/zinc/17/26/63/210172663.db2.gz QIDWEBHGJLGEGZ-GAYYXQCQSA-N 1 0 367.449 1.663 50 30 FDEARO C=CCN1CC[C@@]2(CN(CCC(=O)N3CCCC3)CC[N@H+]2C)CCC1=O ZINC000107409922 210139512 /nfs/dbraw/zinc/13/95/12/210139512.db2.gz QVOPRSLPHDRTHB-HXUWFJFHSA-N 1 0 362.518 1.184 50 30 FDEARO Cc1c(C#N)c2ccccc2n1CC(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+](C)C ZINC000219692630 222706560 /nfs/dbraw/zinc/70/65/60/222706560.db2.gz FYCTUDRCERZQFS-ZVEHZALQSA-N 1 0 352.438 1.655 50 30 FDEARO C[C@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)CC[NH+]1CCCCC1 ZINC000082108224 132195159 /nfs/dbraw/zinc/19/51/59/132195159.db2.gz XNRHWXBDTGEFCV-INIZCTEOSA-N 1 0 354.454 1.998 50 30 FDEARO O=C(CN1CC(=O)[O+]=N1)N1CCC[C@H](CCc2c(F)cccc2F)C1 ZINC000011879707 263368246 /nfs/dbraw/zinc/36/82/46/263368246.db2.gz CRGOYQXDYNQTIW-GFCCVEGCSA-O 1 0 352.361 1.817 50 30 FDEARO C[NH+](C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)c1ccc(C#N)cc1 ZINC000169790706 864527101 /nfs/dbraw/zinc/52/71/01/864527101.db2.gz LASRMGVTWWHXCZ-IAGOWNOFSA-N 1 0 350.426 1.145 50 30 FDEARO C=CCN1CC[C@]2(C[N@@H+](CCCn3ccnc3C)CCN2C)CCC1=O ZINC000091829686 210072471 /nfs/dbraw/zinc/07/24/71/210072471.db2.gz AIAVVRSDVUIRRI-FQEVSTJZSA-N 1 0 359.518 1.766 50 30 FDEARO CCOC(=O)c1ccc(NC(=O)C[n+]2ccc3c(c2)NCCN3C)cc1 ZINC000095459922 132211274 /nfs/dbraw/zinc/21/12/74/132211274.db2.gz NYVPBOJFBAFJNG-UHFFFAOYSA-O 1 0 355.418 1.651 50 30 FDEARO C=CC[NH+](CC=C)[C@@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC)C1 ZINC000014530928 518772205 /nfs/dbraw/zinc/77/22/05/518772205.db2.gz XNJLQCKTDUSXLW-MRXNPFEDSA-N 1 0 358.486 1.907 50 30 FDEARO CCN1CC[C@@]2(CN(C(=O)c3ccccc3C#N)CC[N@@H+]2C)CCC1=O ZINC000095375096 525049795 /nfs/dbraw/zinc/04/97/95/525049795.db2.gz RUPOHHXBMSWVHN-HXUWFJFHSA-N 1 0 354.454 1.717 50 30 FDEARO C[C@H](CC[NH+](C)C)NS(=O)(=O)c1cccc(Br)c1C#N ZINC000225835151 537561515 /nfs/dbraw/zinc/56/15/15/537561515.db2.gz CYOZPXKDIZHLTB-SNVBAGLBSA-N 1 0 360.277 1.939 50 30 FDEARO C#CCC[NH+]1CCC(NS(=O)(=O)c2cccc([N+](=O)[O-])c2C)CC1 ZINC000084041531 571067464 /nfs/dbraw/zinc/06/74/64/571067464.db2.gz FZXOKXMLBHKCPD-UHFFFAOYSA-N 1 0 351.428 1.669 50 30 FDEARO N#Cc1ccc(S(=O)(=O)NCCC[N@H+]2CCC[C@H](CO)C2)c(Cl)c1 ZINC000670455582 571353932 /nfs/dbraw/zinc/35/39/32/571353932.db2.gz DNFKEKDGGDKDCX-AWEZNQCLSA-N 1 0 371.890 1.584 50 30 FDEARO CN(C)C(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000257177336 793843753 /nfs/dbraw/zinc/84/37/53/793843753.db2.gz WOXIHHKWMFIBOF-MOPGFXCFSA-N 1 0 356.470 1.046 50 30 FDEARO C=CCN1C[C@@H](C(=O)NC2CC[NH+](Cc3cccc(O)c3)CC2)CC1=O ZINC000952871909 960219367 /nfs/dbraw/zinc/21/93/67/960219367.db2.gz GIIPODSXEOAPPJ-INIZCTEOSA-N 1 0 357.454 1.507 50 30 FDEARO C=CCN1C(=O)[C@H]2[C@H](C(C)C)[NH2+][C@]3(c4cc(F)ccc4NC3=O)[C@H]2C1=O ZINC000015972510 210146686 /nfs/dbraw/zinc/14/66/86/210146686.db2.gz KKLGMHMENFHEAW-BKEDOTJMSA-N 1 0 357.385 1.388 50 30 FDEARO C=CCNC(=O)C[NH2+][C@@H](C)c1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000016695800 210146183 /nfs/dbraw/zinc/14/61/83/210146183.db2.gz KJHKUUGUHCWTNX-AWEZNQCLSA-N 1 0 353.488 1.670 50 30 FDEARO C=CCN1CC[C@]2(CN(Cc3cc(C(C)=O)cn3C)CC[N@@H+]2C)CCC1=O ZINC000091706797 210072811 /nfs/dbraw/zinc/07/28/11/210072811.db2.gz BSMVOJZDOVXKNQ-NRFANRHFSA-N 1 0 372.513 1.912 50 30 FDEARO C=CCn1c(-c2cccs2)cn2cc(C(=O)NCC[NH+](C)C)nc2c1=O ZINC000072457799 210065216 /nfs/dbraw/zinc/06/52/16/210065216.db2.gz HQOVRJCYYPIZNK-UHFFFAOYSA-N 1 0 371.466 1.702 50 30 FDEARO C=CC[N@H+]1CC[C@H](CNC(=O)c2ccc(-c3cc(N)nc(N)n3)cc2)C1 ZINC000534647165 540394035 /nfs/dbraw/zinc/39/40/35/540394035.db2.gz BOHFQEMGXGUSAY-CYBMUJFWSA-N 1 0 352.442 1.206 50 30 FDEARO Cc1ccc2nc(C3C(O)=CN(CCCN4CCOCC4)C3=[NH2+])[nH]c2c1 ZINC000019794056 211255650 /nfs/dbraw/zinc/25/56/50/211255650.db2.gz QRCCWAPXLGGIFS-UHFFFAOYSA-N 1 0 355.442 1.106 50 30 FDEARO Cc1cccc(NC(=O)CN2c3ccccc3C(=NNC(N)=[NH2+])C2=O)c1 ZINC000015229579 211126149 /nfs/dbraw/zinc/12/61/49/211126149.db2.gz SNEKJGXDICNWKP-JWGURIENSA-N 1 0 350.382 1.167 50 30 FDEARO CC[NH+](CC)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 ZINC000014159935 211078903 /nfs/dbraw/zinc/07/89/03/211078903.db2.gz AVJKDGRVAIRCJZ-MRXNPFEDSA-N 1 0 355.442 1.451 50 30 FDEARO COCCN1CC[C@@]2(CN(c3cc(C#N)ccn3)CC[N@@H+]2C)CCC1=O ZINC000108002512 132242621 /nfs/dbraw/zinc/24/26/21/132242621.db2.gz DPSYZDNPSZYJFK-LJQANCHMSA-N 1 0 357.458 1.103 50 30 FDEARO C=CCc1c(C)[nH+]c(N)nc1N1CCC2(CC[C@H](CNC(C)=O)O2)CC1 ZINC000095384260 132304398 /nfs/dbraw/zinc/30/43/98/132304398.db2.gz NXVZQHYQUUIRGT-OAHLLOKOSA-N 1 0 359.474 1.750 50 30 FDEARO N#Cc1ccc(C(=O)N(CC(=O)N2CC[NH2+]CC2)Cc2ccccc2)cc1 ZINC000033032408 519566640 /nfs/dbraw/zinc/56/66/40/519566640.db2.gz VCTRNVHGLZHUNV-UHFFFAOYSA-N 1 0 362.433 1.632 50 30 FDEARO CCC[N@@H+]1CCCn2nc(CNS(=O)(=O)c3cccc(C#N)c3)cc2C1 ZINC000082109046 519855564 /nfs/dbraw/zinc/85/55/64/519855564.db2.gz MPAFPDMSIJSZTG-UHFFFAOYSA-N 1 0 373.482 1.849 50 30 FDEARO C[NH+](C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)c1ccc(C#N)cc1 ZINC000169790887 864528085 /nfs/dbraw/zinc/52/80/85/864528085.db2.gz QZHQJDAEWJFPTQ-IEBWSBKVSA-N 1 0 356.470 1.329 50 30 FDEARO C=CCN1CC[C@@]2(C[N@@H+](CCCn3ccnc3C)CCN2C)CCC1=O ZINC000107415525 210138597 /nfs/dbraw/zinc/13/85/97/210138597.db2.gz AIAVVRSDVUIRRI-HXUWFJFHSA-N 1 0 359.518 1.766 50 30 FDEARO C=CCc1cc(C[NH+]2CCC3(CC2)NCCNC3=O)cc(OCC)c1OC ZINC000071314959 210063864 /nfs/dbraw/zinc/06/38/64/210063864.db2.gz PORGOECBAUJLFU-UHFFFAOYSA-N 1 0 373.497 1.876 50 30 FDEARO CCn1c(C)[n+](CC(N)=O)c2cc(-c3nnc4n3CCCCC4)ccc21 ZINC000003202069 219491021 /nfs/dbraw/zinc/49/10/21/219491021.db2.gz PBHRNXMOPLRYRR-UHFFFAOYSA-O 1 0 353.450 1.727 50 30 FDEARO CNc1nc(C[N+](=O)c2ccc(N(C)C)cc2)c2ccc(=O)n(C)c2n1 ZINC000012659545 220017273 /nfs/dbraw/zinc/01/72/73/220017273.db2.gz KHNGHPWZBQGTOI-MYKKPKGFSA-N 1 0 352.398 1.697 50 30 biogenic FDEARO CC(=O)C1=C(O)C(=O)N(CCN2CC[NH2+]CC2)[C@@H]1c1ccc(Cl)cc1 ZINC000019867893 220302889 /nfs/dbraw/zinc/30/28/89/220302889.db2.gz MATZLYLTGXNBJX-MRXNPFEDSA-N 1 0 363.845 1.530 50 30 FDEARO C[C@H]1CNC(=O)CC[N@@H+]1Cc1ccc(C(=O)Nc2ccc(C#N)cn2)cc1 ZINC000065371453 221204212 /nfs/dbraw/zinc/20/42/12/221204212.db2.gz JDJQMEIPBFHRLS-AWEZNQCLSA-N 1 0 363.421 1.916 50 30 FDEARO C[N@@H+]1CC[C@@H](N2CC3(CCC2=O)CCN(c2cccc(C#N)n2)CC3)C1 ZINC000091997449 132205300 /nfs/dbraw/zinc/20/53/00/132205300.db2.gz XZJABEQXWAITDF-QGZVFWFLSA-N 1 0 353.470 1.866 50 30 FDEARO N#Cc1c2c(c(N3CC[NH+](CCO)CC3)n3c4ccccc4nc13)CCC2 ZINC000019594242 518820015 /nfs/dbraw/zinc/82/00/15/518820015.db2.gz JWDWPVKIZUBQFD-UHFFFAOYSA-N 1 0 361.449 1.962 50 30 FDEARO CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccc(OC)cc2)[nH]c1=O ZINC000020018819 520715911 /nfs/dbraw/zinc/71/59/11/520715911.db2.gz FIQLIBZBHLTTTB-UHFFFAOYSA-N 1 0 373.413 1.641 50 30 FDEARO COC(C)(C)C(=O)N[C@H]1C[N@H+](Cc2cc(C#N)n(C)c2C)C[C@@H]1C1CC1 ZINC000091409899 522462030 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COC(C[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@H]12)OC ZINC000012884833 220039042 /nfs/dbraw/zinc/03/90/42/220039042.db2.gz QYBZORASFQWCSU-YALWORMISA-N 1 0 353.459 1.722 50 30 biogenic FDEARO N#Cc1cccnc1N1CCC([NH2+]CCC(=O)Nc2nccs2)CC1 ZINC000065369900 221203709 /nfs/dbraw/zinc/20/37/09/221203709.db2.gz OFGAIQBERQMPGW-UHFFFAOYSA-N 1 0 356.455 1.997 50 30 FDEARO C[C@@H]1CNC(=O)CC[N@@H+]1Cc1ccc(C(=O)Nc2ccc(C#N)cn2)cc1 ZINC000065371452 221204003 /nfs/dbraw/zinc/20/40/03/221204003.db2.gz JDJQMEIPBFHRLS-CQSZACIVSA-N 1 0 363.421 1.916 50 30 FDEARO C[N@@H+]1CCN(c2cccc(C#N)n2)C[C@@]12CCC(=O)N(CC1CC1)CC2 ZINC000091254564 132200785 /nfs/dbraw/zinc/20/07/85/132200785.db2.gz GAEVLRQXDYKWNS-FQEVSTJZSA-N 1 0 353.470 1.866 50 30 FDEARO Cc1oc2ncn(CC[NH+](C)C)c(=O)c2c1C(=O)Nc1ccc(C#N)cc1 ZINC000085431118 571115443 /nfs/dbraw/zinc/11/54/43/571115443.db2.gz UVHJYRDLVYWVKV-UHFFFAOYSA-N 1 0 365.393 1.984 50 30 FDEARO C=CCN1C[C@@H](C(=O)N2CCC[N@@H+](C3Cc4ccccc4C3)CC2)CC1=O ZINC000820474883 918912878 /nfs/dbraw/zinc/91/28/78/918912878.db2.gz UKEMQIMPNVYIOE-IBGZPJMESA-N 1 0 367.493 1.723 50 30 FDEARO C=CCN1C[C@H](C(=O)N2CCC[N@@H+](C3Cc4ccccc4C3)CC2)CC1=O ZINC000820474884 918912914 /nfs/dbraw/zinc/91/29/14/918912914.db2.gz UKEMQIMPNVYIOE-LJQANCHMSA-N 1 0 367.493 1.723 50 30 FDEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]CCC(=O)OC)C2 ZINC000014530612 220125944 /nfs/dbraw/zinc/12/59/44/220125944.db2.gz IKRYOVSXCVVJIB-OAHLLOKOSA-N 1 0 374.485 1.705 50 30 FDEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(CCO)CC4)[C@H]3C[C@@H]12 ZINC000020410616 220325488 /nfs/dbraw/zinc/32/54/88/220325488.db2.gz OIXWLFJIDUVQFO-GQUPQBGVSA-N 1 0 362.514 1.911 50 30 biogenic FDEARO CC(C)NC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1cccn1-c1ccc(C#N)cc1 ZINC000067921972 221305828 /nfs/dbraw/zinc/30/58/28/221305828.db2.gz OXAKPLHFPCULBE-APWZRJJASA-N 1 0 351.454 1.775 50 30 FDEARO C=CCNC(=O)C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C(F)(F)F ZINC000040121855 132301018 /nfs/dbraw/zinc/30/10/18/132301018.db2.gz SBSZPPSAPHJVQP-UHFFFAOYSA-N 1 0 370.375 1.698 50 30 FDEARO N#Cc1cccnc1N1CCC([N@@H+]2CCC[C@H](C(=O)NC3CC3)C2)CC1 ZINC000071771390 136141030 /nfs/dbraw/zinc/14/10/30/136141030.db2.gz LKOOTZDUPSKQHV-INIZCTEOSA-N 1 0 353.470 1.913 50 30 FDEARO C#CC[NH+]1CCC(C(=O)NCc2ccc(-n3nc(C)cc3C)nc2)CC1 ZINC000048262694 518267694 /nfs/dbraw/zinc/26/76/94/518267694.db2.gz ZEIAWMISHGMWAP-UHFFFAOYSA-N 1 0 351.454 1.846 50 30 FDEARO COC(=O)c1c(NC(=O)C[n+]2cccc(C(N)=O)c2)sc2c1CCCC2 ZINC000006948782 518394917 /nfs/dbraw/zinc/39/49/17/518394917.db2.gz SZFAFUBUJZXXPJ-UHFFFAOYSA-O 1 0 374.442 1.439 50 30 FDEARO C=CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1 ZINC000008964045 518492834 /nfs/dbraw/zinc/49/28/34/518492834.db2.gz XRYMWWYPYCULCH-GOSISDBHSA-N 1 0 356.470 1.234 50 30 FDEARO C=CCN1CC[C@]2(CN(CC(=O)NCc3ccco3)CC[N@H+]2C)CCC1=O ZINC000092002376 518869701 /nfs/dbraw/zinc/86/97/01/518869701.db2.gz GBJFPDLXYDFKAU-FQEVSTJZSA-N 1 0 374.485 1.081 50 30 FDEARO C=CCNS(=O)(=O)c1ccc(C(=O)NCC[N@H+]2CCC[C@H](C)C2)cc1 ZINC000032931456 518955074 /nfs/dbraw/zinc/95/50/74/518955074.db2.gz GRXBMQABOMBLKA-HNNXBMFYSA-N 1 0 365.499 1.613 50 30 FDEARO C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H]([NH3+])Cc1ccccc1)CC2 ZINC000092062488 524836688 /nfs/dbraw/zinc/83/66/88/524836688.db2.gz FJVBROHKYHYQES-GOSISDBHSA-N 1 0 355.482 1.974 50 30 FDEARO C=CCN1C(=O)[C@H]2[C@H](CC(C)C)[NH2+][C@]3(c4ccccc4NC3=O)[C@H]2C1=O ZINC000095346248 525026713 /nfs/dbraw/zinc/02/67/13/525026713.db2.gz UODRRSHNGLIZDL-ZFCANOHDSA-N 1 0 353.422 1.639 50 30 FDEARO C[N@@H+]1CC[C@H](N2CC3(CCC2=O)CCN(c2cccc(C#N)n2)CC3)C1 ZINC000091997448 536477278 /nfs/dbraw/zinc/47/72/78/536477278.db2.gz XZJABEQXWAITDF-KRWDZBQOSA-N 1 0 353.470 1.866 50 30 FDEARO COc1nccc(N2CC[C@H]([NH+]3CCOCC3)[C@H](CCCO)C2)c1C#N ZINC000091452643 537146019 /nfs/dbraw/zinc/14/60/19/537146019.db2.gz AUUSNGNSKPDISJ-WBVHZDCISA-N 1 0 360.458 1.261 50 30 FDEARO C=CCc1cc(C(=O)N2CCC3(CC2)C(=O)NCCC[N@H+]3C)ccc1OC ZINC000221287578 537497995 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JOZIFXPZWNBNOQ-VWUMJDOOSA-N 1 0 359.466 1.524 50 30 FDEARO C=CCN1CC[NH+](C[C@]2(O)CCCN(Cc3cccc(OC)c3)C2=O)CC1 ZINC000067920248 221305407 /nfs/dbraw/zinc/30/54/07/221305407.db2.gz ALPNBGMENZKGFN-OAQYLSRUSA-N 1 0 373.497 1.352 50 30 FDEARO N#Cc1c(N)nc2c(c1[C@H]1CCC[NH2+]C1)CN(C(=O)c1ccncc1)CC2 ZINC000072149829 221428247 /nfs/dbraw/zinc/42/82/47/221428247.db2.gz HIJINLVLLWBYEO-AWEZNQCLSA-N 1 0 362.437 1.596 50 30 FDEARO Cn1c(CN2CCN(c3ccc(C#N)cc3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000243900892 132289609 /nfs/dbraw/zinc/28/96/09/132289609.db2.gz AXGDSMOHRLASRH-IYBDPMFKSA-N 1 0 351.458 1.214 50 30 FDEARO C=CCN1CC[C@@]2(CN(c3cc(COC)ncn3)CC[N@@H+]2C)CCC1=O ZINC000107639859 132373483 /nfs/dbraw/zinc/37/34/83/132373483.db2.gz LNOSKPFBGDLZGN-LJQANCHMSA-N 1 0 359.474 1.312 50 30 FDEARO Cc1cc[n+](CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 ZINC000006879285 518390251 /nfs/dbraw/zinc/39/02/51/518390251.db2.gz FMIVLVWWIGRUTF-UHFFFAOYSA-O 1 0 368.866 1.825 50 30 FDEARO Cn1c(NCC2([NH+]3CCCCC3)CCCCC2)c(C#N)c(=O)n(C)c1=O ZINC000040024810 519638325 /nfs/dbraw/zinc/63/83/25/519638325.db2.gz APFLJVKIRCJYJG-UHFFFAOYSA-N 1 0 359.474 1.556 50 30 FDEARO CCn1c(=O)[nH]nc1CC1CC[NH+](Cc2cc(C#CCO)cs2)CC1 ZINC000065494257 522826231 /nfs/dbraw/zinc/82/62/31/522826231.db2.gz WPHHUFYKGYRJRF-UHFFFAOYSA-N 1 0 360.483 1.451 50 30 FDEARO C=CCN1CC[C@@]2(CN(c3ncnc4nc[nH]c43)CC[N@H+]2C)CCC1=O ZINC000107420080 132373453 /nfs/dbraw/zinc/37/34/53/132373453.db2.gz JUSQOQJJWMPCFG-GOSISDBHSA-N 1 0 355.446 1.042 50 30 FDEARO C=CCN(C)C(=O)c1cccc(S(=O)(=O)N[C@@H](C)C[NH+]2CCCC2)c1 ZINC000097522595 222188153 /nfs/dbraw/zinc/18/81/53/222188153.db2.gz RPGQFAABYWLKKH-HNNXBMFYSA-N 1 0 365.499 1.707 50 30 FDEARO C[NH+]1CCN(C[C@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)CC1 ZINC000367661613 260074214 /nfs/dbraw/zinc/07/42/14/260074214.db2.gz RVEUBIJSESKFGV-MRXNPFEDSA-N 1 0 362.499 1.206 50 30 FDEARO CCOC(=O)C[N+]1(C[C@H](O)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CCOCC1 ZINC000005524524 518347686 /nfs/dbraw/zinc/34/76/86/518347686.db2.gz VGYXNZBNQHHMPC-OKZBNKHCSA-N 1 0 372.526 1.989 50 30 FDEARO N#Cc1ccc(OC[C@H](O)C[NH2+]CC2(N3CCOCC3)CCCCC2)cc1 ZINC000040160689 519641597 /nfs/dbraw/zinc/64/15/97/519641597.db2.gz GPSHWQOTXKKQRI-LJQANCHMSA-N 1 0 373.497 1.923 50 30 FDEARO CC(C)NC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)CC1=C(c2ccccc2)CCC1=O ZINC000067855674 519714812 /nfs/dbraw/zinc/71/48/12/519714812.db2.gz MRYSJWZBPGVPQG-QAPCUYQASA-N 1 0 369.465 1.646 50 30 FDEARO C=CCOc1ccccc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC[NH3+])C1 ZINC000072468719 522289566 /nfs/dbraw/zinc/28/95/66/522289566.db2.gz SCQPAOQKAAKRPL-DOTOQJQBSA-N 1 0 357.454 1.663 50 30 FDEARO C=C(C)COc1cccc(C[NH2+]C[C@H]2CN(S(C)(=O)=O)CCO2)c1 ZINC000055167449 523759555 /nfs/dbraw/zinc/75/95/55/523759555.db2.gz QFRPQOQYCOFUOP-KRWDZBQOSA-N 1 0 354.472 1.392 50 30 FDEARO Cc1cc(N2C[C@H](CO)[C@H](C[N@H+]3CCCN(C)CC3)C2)nc(C)c1C#N ZINC000091452670 524707927 /nfs/dbraw/zinc/70/79/27/524707927.db2.gz KJRUWMHLWFYQQE-QZTJIDSGSA-N 1 0 357.502 1.252 50 30 FDEARO CCn1cc(C[NH+]2CCC3(CC2)c2nc[nH]c2CCN3C(C)=O)cc1C#N ZINC000091974404 524823923 /nfs/dbraw/zinc/82/39/23/524823923.db2.gz WAROHQLZXANAKR-UHFFFAOYSA-N 1 0 366.469 1.999 50 30 FDEARO Cn1nc(CO)c2c1CCN(CCCC(=O)Nc1ccc(C#N)cc1)C2 ZINC000244794537 571089853 /nfs/dbraw/zinc/08/98/53/571089853.db2.gz QOPHKXAAEOKNDJ-UHFFFAOYSA-N 1 0 353.426 1.561 50 30 FDEARO CC(=O)C1=C(O)C(=O)N(CCN2CC[NH2+]CC2)[C@H]1c1ccc(Cl)cc1 ZINC000019867896 220304098 /nfs/dbraw/zinc/30/40/98/220304098.db2.gz MATZLYLTGXNBJX-INIZCTEOSA-N 1 0 363.845 1.530 50 30 FDEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC(NS(C)(=O)=O)CC2)cc1 ZINC000065499326 221227207 /nfs/dbraw/zinc/22/72/07/221227207.db2.gz ZSQZGJDZDQECDV-UHFFFAOYSA-N 1 0 350.484 1.323 50 30 FDEARO CCn1c([C@H]2CCCN(c3cccc(C#N)n3)C2)nn(CC[NH+](C)C)c1=O ZINC000067742315 221280153 /nfs/dbraw/zinc/28/01/53/221280153.db2.gz NWXTYTVVLHMYDF-HNNXBMFYSA-N 1 0 369.473 1.277 50 30 FDEARO C[C@@H]1CCC[C@H](C)[N@H+]1CC(=O)N1CCN(c2ccc(C#N)cc2)C(=O)C1 ZINC000082097004 132194664 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50 30 FDEARO CCOC(=O)C[N+]1(C[C@H](O)CO[C@H]2C[C@@H](C)CC(C)(C)C2)CCOCC1 ZINC000015906202 520902056 /nfs/dbraw/zinc/90/20/56/520902056.db2.gz VGYXNZBNQHHMPC-SQNIBIBYSA-N 1 0 372.526 1.989 50 30 FDEARO CN1CC[NH+]([C@H]2CCN(Cc3ccc(C#N)cc3)C[C@H]2CCCO)CC1 ZINC000091664636 524756832 /nfs/dbraw/zinc/75/68/32/524756832.db2.gz KDLCGXKTOOAWNX-RTWAWAEBSA-N 1 0 356.514 1.769 50 30 FDEARO N#CC1(c2ccccc2)CCN(C(=O)[C@@H]2CCC[N@@H+](CC(N)=O)C2)CC1 ZINC000091745500 524771125 /nfs/dbraw/zinc/77/11/25/524771125.db2.gz BFDNDFIUDNKEEP-MRXNPFEDSA-N 1 0 354.454 1.268 50 30 FDEARO C=CCN1CC[C@]2(CN(C(=O)CCc3cn[nH]c3)CC[N@H+]2C)CCC1=O ZINC000091933037 524814327 /nfs/dbraw/zinc/81/43/27/524814327.db2.gz HFUFFLYUGPTQBC-IBGZPJMESA-N 1 0 359.474 1.054 50 30 FDEARO COC[C@H]1C[N@H+](C)CC12CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2 ZINC000169782666 672041113 /nfs/dbraw/zinc/04/11/13/672041113.db2.gz AKQVIYLGIXGRMH-MRXNPFEDSA-N 1 0 363.483 1.537 50 30 FDEARO C[C@@H]1CN(C(=O)CON=C(N)c2cccc(C[NH+]3CCCCC3)c2)CCO1 ZINC000084715074 861231589 /nfs/dbraw/zinc/23/15/89/861231589.db2.gz PZKCMWZSPKIUJC-MRXNPFEDSA-N 1 0 374.485 1.557 50 30 FDEARO C[NH+](C)C[C@@H]1CN(Cc2cccnc2)C[C@H]1NC(=O)c1ccc(C#N)cc1 ZINC000169790765 864528389 /nfs/dbraw/zinc/52/83/89/864528389.db2.gz IXFVZHYOIZBPQZ-WOJBJXKFSA-N 1 0 363.465 1.745 50 30 FDEARO COc1ccc([C@@H]2c3c(C)nn(C4=[NH+]CCCN4)c3NC(=O)[C@H]2C#N)cc1 ZINC000001389755 219402249 /nfs/dbraw/zinc/40/22/49/219402249.db2.gz FBMPOEWZIALVRW-HOCLYGCPSA-N 1 0 364.409 1.621 50 30 FDEARO COC(=O)c1sccc1NC(=O)CC[N@@H+]1CCCn2nc(C#N)cc2C1 ZINC000065529864 221230589 /nfs/dbraw/zinc/23/05/89/221230589.db2.gz PHRHFSAMMUVSEF-UHFFFAOYSA-N 1 0 373.438 1.837 50 30 FDEARO Cc1cc(C)c(C#N)c(N2CCN(C3CC[NH+](C)CC3)[C@H](CCO)C2)n1 ZINC000072411767 136145474 /nfs/dbraw/zinc/14/54/74/136145474.db2.gz GRXKXTNOQUKPHK-GOSISDBHSA-N 1 0 357.502 1.537 50 30 FDEARO C=CCNC(=O)C[N@@H+]1CCC[C@]2(CCC(=O)N(CCc3ccccn3)C2)C1 ZINC000077378702 518888739 /nfs/dbraw/zinc/88/87/39/518888739.db2.gz GTMAVWPTCIWGCV-NRFANRHFSA-N 1 0 370.497 1.631 50 30 FDEARO C=CC(C)(C)OC[C@@H](O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022918148 518921790 /nfs/dbraw/zinc/92/17/90/518921790.db2.gz KYFRJBBPYSLQDH-KRWDZBQOSA-N 1 0 362.470 1.875 50 30 FDEARO C=CCN1CC[C@@]2(CN(C(=O)CCc3cn[nH]c3)CC[N@H+]2C)CCC1=O ZINC000091933045 524813761 /nfs/dbraw/zinc/81/37/61/524813761.db2.gz HFUFFLYUGPTQBC-LJQANCHMSA-N 1 0 359.474 1.054 50 30 FDEARO C=CC[N@@H+]1CCC[C@H]1C(=O)N1CCC(CNC(=O)Cc2cccnc2)CC1 ZINC000952961130 960245397 /nfs/dbraw/zinc/24/53/97/960245397.db2.gz NDJVDXYNPAJPHY-IBGZPJMESA-N 1 0 370.497 1.629 50 30 FDEARO N#Cc1ccc(N2CCC([N@@H+]3CCC[C@H](C(=O)NC4CC4)C3)CC2)nc1 ZINC000071762101 136140791 /nfs/dbraw/zinc/14/07/91/136140791.db2.gz IJDKJHVSSJTEHO-INIZCTEOSA-N 1 0 353.470 1.913 50 30 FDEARO CC(=O)Nc1ccc2n(c1)c1ccccc1[n+]2CC(=O)N1CCOCC1 ZINC000004661749 518307476 /nfs/dbraw/zinc/30/74/76/518307476.db2.gz QSNFFHPAYHYYDC-UHFFFAOYSA-O 1 0 353.402 1.197 50 30 FDEARO C=CCn1nnnc1S[C@H](C)C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000052910722 523303391 /nfs/dbraw/zinc/30/33/91/523303391.db2.gz MZLXNCWTXNQHOG-GDBMZVCRSA-N 1 0 372.498 1.730 50 30 FDEARO CN1CC[NH+]([C@H]2CCN(C(=O)c3ccc(C#N)cc3)C[C@H]2CCCO)CC1 ZINC000091504192 524717478 /nfs/dbraw/zinc/71/74/78/524717478.db2.gz MVDVATRYHDPUDB-UXHICEINSA-N 1 0 370.497 1.409 50 30 FDEARO COc1cccc([C@@H](CNc2ccc(C#N)cc2S(N)(=O)=O)[NH+](C)C)c1 ZINC000170601969 525638705 /nfs/dbraw/zinc/63/87/05/525638705.db2.gz ORANSHMMEWAJKV-QGZVFWFLSA-N 1 0 374.466 1.929 50 30 FDEARO C[NH+](C)C[C@@H]1CN(Cc2ccncc2)C[C@H]1NC(=O)c1cccc(C#N)c1 ZINC000169790868 864528570 /nfs/dbraw/zinc/52/85/70/864528570.db2.gz STWNRSALJIDKCM-WOJBJXKFSA-N 1 0 363.465 1.745 50 30 FDEARO C[N@@H+]1CCN(c2nc3c(cc2C#N)CCCC3)C[C@@]12CCNC(=O)CC2 ZINC000826773299 924323164 /nfs/dbraw/zinc/32/31/64/924323164.db2.gz GPCJNQVISPSMLV-HXUWFJFHSA-N 1 0 353.470 1.623 50 30 FDEARO C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(C)C)[NH2+][C@@]21c2cc(F)ccc2NC1=O ZINC000015972507 220173705 /nfs/dbraw/zinc/17/37/05/220173705.db2.gz KKLGMHMENFHEAW-XLPNERPQSA-N 1 0 357.385 1.388 50 30 FDEARO CCOCCOC(=NC(=O)c1cccc(OC)c1)NCC[NH+]1CCCC1 ZINC000004511724 518301080 /nfs/dbraw/zinc/30/10/80/518301080.db2.gz UZFQKGKNNMLYTM-UHFFFAOYSA-N 1 0 363.458 1.930 50 30 FDEARO Cn1c(NCc2ccc(C[NH+]3CCCCC3)cc2)c(C#N)c(=O)n(C)c1=O ZINC000012878297 518640082 /nfs/dbraw/zinc/64/00/82/518640082.db2.gz KNXMRVKBDWOLHS-UHFFFAOYSA-N 1 0 367.453 1.554 50 30 FDEARO CC(C)OCCCN(CC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C#N)cc1 ZINC000033032660 519565762 /nfs/dbraw/zinc/56/57/62/519565762.db2.gz AVAXRJHBAGERLU-UHFFFAOYSA-N 1 0 372.469 1.247 50 30 FDEARO CCOC(=O)Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2cccc(Cl)c2C)n1 ZINC000024203487 520905513 /nfs/dbraw/zinc/90/55/13/520905513.db2.gz RDQZDRPIBHVFBZ-UHFFFAOYSA-N 1 0 363.805 1.896 50 30 FDEARO Cc1[nH]c(C[N@@H+]2CC[C@@H]3[C@@H](CCC(=O)N3CCc3c[nH]cn3)C2)cc1C#N ZINC000072418067 522247765 /nfs/dbraw/zinc/24/77/65/522247765.db2.gz KPDUVBABYGSVKW-HNAYVOBHSA-N 1 0 366.469 1.974 50 30 FDEARO C=CCN1C(=O)[C@@H]2[C@H](CC(C)C)[NH2+][C@@]3(c4ccccc4NC3=O)[C@H]2C1=O ZINC000138014437 524249622 /nfs/dbraw/zinc/24/96/22/524249622.db2.gz UODRRSHNGLIZDL-ROYATCLZSA-N 1 0 353.422 1.639 50 30 FDEARO Cc1cc(C)c(C#N)c(N2C[C@H](CO)[C@H](C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)C2)n1 ZINC000091829601 524794715 /nfs/dbraw/zinc/79/47/15/524794715.db2.gz LJNYPAXQBYDGLE-XMTFNYHQSA-N 1 0 358.486 1.724 50 30 FDEARO CC(C)[C@H]1C[N@H+](Cc2ccncc2)C[C@@H]1NC(=O)C1(C#N)CCOCC1 ZINC000091893913 524805367 /nfs/dbraw/zinc/80/53/67/524805367.db2.gz LTUWZTGPOGKGKH-MSOLQXFVSA-N 1 0 356.470 1.975 50 30 FDEARO N#Cc1cccc(C2CCN(C(=O)[C@H]3CCC[N@@H+](CC(N)=O)C3)CC2)c1 ZINC000091932014 524813653 /nfs/dbraw/zinc/81/36/53/524813653.db2.gz TYENBVBVCPCPEN-SFHVURJKSA-N 1 0 354.454 1.462 50 30 FDEARO COc1nccc(N2CCC[C@@]3(CCC(=O)N(CC[NH+](C)C)C3)C2)c1C#N ZINC000072470584 537145617 /nfs/dbraw/zinc/14/56/17/537145617.db2.gz KNHYHKGDOOKRBO-HXUWFJFHSA-N 1 0 371.485 1.732 50 30 FDEARO C=C(C)C[NH+]1CCC(NC(=O)N2CCOC[C@@H]2[C@H]2CCC[C@@H]2O)CC1 ZINC000332772169 676749218 /nfs/dbraw/zinc/74/92/18/676749218.db2.gz LVUGFJQRNYNBFJ-KURKYZTESA-N 1 0 351.491 1.598 50 30 FDEARO [NH2+]=C(NCCCN1CCOCC1)NCc1ccc(Cn2ccnc2)cc1 ZINC000170621540 864839826 /nfs/dbraw/zinc/83/98/26/864839826.db2.gz GDLVBOIZSGCHIT-UHFFFAOYSA-N 1 0 356.474 1.058 50 30 FDEARO C[C@@H](CNC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)[N@H+](C)C1CC1 ZINC000264317125 179076834 /nfs/dbraw/zinc/07/68/34/179076834.db2.gz SENKDRXFBBYFJP-INIZCTEOSA-N 1 0 355.486 1.868 50 30 FDEARO C=CCCC(=O)N1CC[C@@H](N2CC[NH+](CCc3ccccc3)CC2)[C@H](O)C1 ZINC000019641414 220281506 /nfs/dbraw/zinc/28/15/06/220281506.db2.gz KZBDYZGGUIWHST-NHCUHLMSSA-N 1 0 371.525 1.775 50 30 FDEARO C[N@H+](CC1OCCO1)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 ZINC000059478065 221126676 /nfs/dbraw/zinc/12/66/76/221126676.db2.gz MQJLEBPDEFQAAQ-MGTDTEAMSA-N 1 0 365.470 1.818 50 30 biogenic FDEARO N#Cc1ccccc1N1CCN(c2cc(C3CC(O)C3)[nH+]c(N)n2)CC1 ZINC000223911322 132280584 /nfs/dbraw/zinc/28/05/84/132280584.db2.gz YFKJGBOVQPTTMR-UHFFFAOYSA-N 1 0 350.426 1.495 50 30 FDEARO C=C[C@](C)(O)C[N@@H+]1CCc2nc(Cc3ccc(OC)cc3)[nH]c(=O)c2C1 ZINC000004720181 518309533 /nfs/dbraw/zinc/30/95/33/518309533.db2.gz ZDRAMHLZROFUPX-FQEVSTJZSA-N 1 0 355.438 1.664 50 30 FDEARO C=CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCCC)co2)CC1 ZINC000034677284 518718387 /nfs/dbraw/zinc/71/83/87/518718387.db2.gz UFCXFBPWIGQFSX-OAHLLOKOSA-N 1 0 350.463 1.259 50 30 FDEARO C#CCn1c2cc(OC)ccc2cc(C[NH2+][C@H]2CN3CCC2CC3)c1=O ZINC000023362219 518948887 /nfs/dbraw/zinc/94/88/87/518948887.db2.gz MPNZGQCCEUKJRA-IBGZPJMESA-N 1 0 351.450 1.827 50 30 FDEARO CC[NH+](CC)CCN(CCC#N)S(=O)(=O)c1cccc2nsnc21 ZINC000002024071 520644260 /nfs/dbraw/zinc/64/42/60/520644260.db2.gz JNGACNIMRPJJHX-UHFFFAOYSA-N 1 0 367.500 1.937 50 30 FDEARO