smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1cccc(OC)c1OC ZINC000036097317 120085687 /nfs/dbraw/zinc/08/56/87/120085687.db2.gz SBECAUBRTYFQCF-GOSISDBHSA-N 1 0 351.487 3.115 50 30 FGEARO Cc1ccc(-c2c[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)c3n2CCC3)cc1 ZINC000017206274 204651748 /nfs/dbraw/zinc/65/17/48/204651748.db2.gz GORAUZQQSBERBJ-UHFFFAOYSA-N 1 0 362.409 3.488 50 30 FGEARO C[C@@H]([NH3+])Cc1cc2c(c(C#N)c1)N(CCCOC(=O)c1ccccc1)CC2 ZINC000034044422 204977628 /nfs/dbraw/zinc/97/76/28/204977628.db2.gz SPIYQPPDQNLNDT-MRXNPFEDSA-N 1 0 363.461 3.058 50 30 FGEARO Cc1c(C[NH2+]C2CCN(Cc3ccc(F)c(F)c3)CC2)cc(C#N)n1C ZINC000058060433 205248419 /nfs/dbraw/zinc/24/84/19/205248419.db2.gz LFDRJLRDBLHBKZ-UHFFFAOYSA-N 1 0 358.436 3.238 50 30 FGEARO C[NH+]1CCN(CC#C[C@]2(C)CC[C@H]3[C@H](O2)c2ccccc2OC3(C)C)CC1 ZINC000022456037 206377479 /nfs/dbraw/zinc/37/74/79/206377479.db2.gz SVAGWPUEXZOYPV-XKCSPQBFSA-N 1 0 368.521 3.335 50 30 FGEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](OC=O)c1ccnc2ccc(OC)cc21 ZINC000005048319 493910855 /nfs/dbraw/zinc/91/08/55/493910855.db2.gz OITUCHBJLHBKMP-PBFVBANWSA-N 1 0 352.434 3.354 50 30 FGEARO CC1(C)Cc2c(C#N)c(N3CC[NH2+]CC3)nc(-c3ccco3)c2CS1 ZINC000005699898 493940904 /nfs/dbraw/zinc/94/09/04/493940904.db2.gz NFIWEZFZLNMHDM-UHFFFAOYSA-N 1 0 354.479 3.191 50 30 FGEARO C[N@@H+]1Cc2ccccc2C[C@@H]1Cn1ccnc1-c1ccc(C#CCO)s1 ZINC000071768108 494100662 /nfs/dbraw/zinc/10/06/62/494100662.db2.gz CTDOJUFDKYEORS-GOSISDBHSA-N 1 0 363.486 3.012 50 30 FGEARO COc1ccc(-c2c[n+](CC(=O)c3cccc(OC)c3)c3n2CCC3)cc1 ZINC000013776848 494296995 /nfs/dbraw/zinc/29/69/95/494296995.db2.gz CRRAQQWAKKSHDG-UHFFFAOYSA-N 1 0 363.437 3.289 50 30 FGEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)CC[NH+]2CCCCC2)c1C#N ZINC000014093211 494302338 /nfs/dbraw/zinc/30/23/38/494302338.db2.gz PCYZYPMTNVKVEH-UHFFFAOYSA-N 1 0 354.454 3.432 50 30 FGEARO C=CCSc1nnc([C@H]2CCC[N@@H+](Cc3cc(OC)ccc3O)C2)n1C ZINC000020781614 494481075 /nfs/dbraw/zinc/48/10/75/494481075.db2.gz GTOSWIQBDRZIQT-AWEZNQCLSA-N 1 0 374.510 3.187 50 30 FGEARO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+]2C[C@H](C)C[C@H](C)C2)c1C#N ZINC000229676752 497099735 /nfs/dbraw/zinc/09/97/35/497099735.db2.gz XYPGJFGWRVOHHU-RVKKMQEKSA-N 1 0 372.513 3.072 50 30 FGEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1ccc(Br)cc1 ZINC000328579929 498867900 /nfs/dbraw/zinc/86/79/00/498867900.db2.gz RWGHGGJZSVXPIM-JQIJEIRASA-N 1 0 360.256 3.156 50 30 FGEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccc(C)cc1)Cc1ccc2c(c1)OCO2 ZINC000036101939 518994497 /nfs/dbraw/zinc/99/44/97/518994497.db2.gz UVYQJRNHICSQOB-HXUWFJFHSA-N 1 0 369.461 3.289 50 30 FGEARO C=CCOc1ccc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1 ZINC000006767722 519034012 /nfs/dbraw/zinc/03/40/12/519034012.db2.gz BMAWXCAAPNCPIF-UHFFFAOYSA-N 1 0 367.478 3.109 50 30 FGEARO CC1CCN(C(=O)COc2ccc(C[NH+]3CCC(C)(C#N)CC3)cc2)CC1 ZINC000215050696 520978239 /nfs/dbraw/zinc/97/82/39/520978239.db2.gz SSAFSXCTOVXMNZ-UHFFFAOYSA-N 1 0 369.509 3.450 50 30 FGEARO C[N@@+]1(CC(=O)c2ccc([N+](=O)[O-])cc2)CCc2[nH]c3ccccc3c2C1 ZINC000245311696 525357498 /nfs/dbraw/zinc/35/74/98/525357498.db2.gz QMLGJIOOYKINLZ-HSZRJFAPSA-N 1 0 350.398 3.462 50 30 FGEARO Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000008744141 525786821 /nfs/dbraw/zinc/78/68/21/525786821.db2.gz IHABQANVYBRSRM-IBOXJLQUSA-N 1 0 374.462 3.023 50 30 FGEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)cc1 ZINC000017138180 526021361 /nfs/dbraw/zinc/02/13/61/526021361.db2.gz NVTYVBACVOJZQO-QGZVFWFLSA-N 1 0 370.474 3.196 50 30 FGEARO [NH2+]=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000100313864 526805258 /nfs/dbraw/zinc/80/52/58/526805258.db2.gz QQLWEXUHMQAQAR-AWEZNQCLSA-N 1 0 359.838 3.352 50 30 FGEARO CO[C@]12CC[N@H+](Cc3cc(C#N)c(C)[nH]3)[C@H]1C[C@@H](Oc1ccccn1)CC2 ZINC000426361096 571321966 /nfs/dbraw/zinc/32/19/66/571321966.db2.gz DEFFLOLIRHWOPJ-IRFCIJBXSA-N 1 0 366.465 3.181 50 30 FGEARO CC(C)[N@@H+]1CCCC[C@H]1CCNS(=O)(=O)c1ccc(C#N)cc1Cl ZINC000670446683 571350815 /nfs/dbraw/zinc/35/08/15/571350815.db2.gz CNIAWDQIEPHANO-HNNXBMFYSA-N 1 0 369.918 3.143 50 30 FGEARO CN(CCC#N)c1ccc(C[NH2+]CC2(N3CCOCC3)CCCCC2)cc1 ZINC000022923940 204790202 /nfs/dbraw/zinc/79/02/02/204790202.db2.gz RHUKKIHWHCGEQA-UHFFFAOYSA-N 1 0 370.541 3.161 50 30 FGEARO N#Cc1ccccc1N1CCC[N@@H+]([C@H](C(=O)NC2CC2)c2ccccc2)CC1 ZINC000052801133 205187192 /nfs/dbraw/zinc/18/71/92/205187192.db2.gz HDBDJAYATWYTDB-QFIPXVFZSA-N 1 0 374.488 3.090 50 30 FGEARO CO[C@H](c1ccccc1)[C@H](C)[NH2+]C1CCN(c2ccc(C#N)cn2)CC1 ZINC000225621662 132285679 /nfs/dbraw/zinc/28/56/79/132285679.db2.gz LZIKESMCKJDGFR-KKSFZXQISA-N 1 0 350.466 3.288 50 30 FGEARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1 ZINC000000725022 493771340 /nfs/dbraw/zinc/77/13/40/493771340.db2.gz CKYWFNYBTBCSJN-UHFFFAOYSA-N 1 0 352.413 3.092 50 30 FGEARO CCC(CC)[C@@H](CNC(=O)N[C@H](C)c1ccc(C#N)cc1)[NH+]1CCOCC1 ZINC000031120780 493926662 /nfs/dbraw/zinc/92/66/62/493926662.db2.gz IEZSCZZDGGSWJN-OXQOHEQNSA-N 1 0 372.513 3.055 50 30 FGEARO C=CCNC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000056207188 494471629 /nfs/dbraw/zinc/47/16/29/494471629.db2.gz XAIOAQYPYHCPNR-LSDHHAIUSA-N 1 0 369.440 3.419 50 30 FGEARO C=CCNC(=O)[C@H](C)[NH+]1CCC(CCc2cc(OC)cc(OC)c2)CC1 ZINC000021396512 494495863 /nfs/dbraw/zinc/49/58/63/494495863.db2.gz SSIRNIFCJMIHOZ-INIZCTEOSA-N 1 0 360.498 3.039 50 30 FGEARO N#Cc1ccc(NC(=O)CC[N@@H+]2CC[C@@]3(O)CCCC[C@H]3C2)cc1Cl ZINC000246572903 497779221 /nfs/dbraw/zinc/77/92/21/497779221.db2.gz BXOROAQRDCDKSP-KXBFYZLASA-N 1 0 361.873 3.167 50 30 FGEARO C[C@H]1CCC[N@H+](Cc2ccc(CNC(=O)N3CCC(C#N)CC3)cc2)C1 ZINC000057993116 524094500 /nfs/dbraw/zinc/09/45/00/524094500.db2.gz KXYWOELKOUHJDV-KRWDZBQOSA-N 1 0 354.498 3.364 50 30 FGEARO C=CCNC(=O)c1ccc(NC(=O)NC[C@H]2CCCC[N@H+]2CC(C)C)cc1 ZINC000097020517 203824010 /nfs/dbraw/zinc/82/40/10/203824010.db2.gz JVKHTMFARPFZOD-LJQANCHMSA-N 1 0 372.513 3.234 50 30 FGEARO O=C(C[n+]1cccc(Br)c1)c1ccc(Br)cc1 ZINC000001664816 204016013 /nfs/dbraw/zinc/01/60/13/204016013.db2.gz NKRFBEKMBOSBHC-UHFFFAOYSA-N 1 0 356.037 3.382 50 30 FGEARO Cc1ccc(CNC(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000009711067 204379610 /nfs/dbraw/zinc/37/96/10/204379610.db2.gz UHHLQVJVHDPNEC-UHFFFAOYSA-N 1 0 362.477 3.284 50 30 FGEARO COc1ccc(N2CCC[N@H+](CCOc3cccc(C#N)c3)CC2)cc1 ZINC000052467106 205186304 /nfs/dbraw/zinc/18/63/04/205186304.db2.gz CVEFJSUZSAGZPI-UHFFFAOYSA-N 1 0 351.450 3.158 50 30 FGEARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(C#N)cc2)CC1 ZINC000003553040 132385414 /nfs/dbraw/zinc/38/54/14/132385414.db2.gz WFLREBTVNSIJHX-UHFFFAOYSA-N 1 0 354.841 3.216 50 30 FGEARO CCOC(=O)Nc1ccc2c(C[NH+]3CCC(C(N)=O)CC3)cc(=O)oc2c1 ZINC000082108719 493979548 /nfs/dbraw/zinc/97/95/48/493979548.db2.gz YMVBETOKGWQWQJ-UHFFFAOYSA-N 1 0 373.409 3.122 50 30 FGEARO N#Cc1ccc(N2C[C@H](c3cc(F)cc(F)c3)[C@@H]3[C@H]2C2CC[NH+]3CC2)nc1 ZINC000072171452 494143498 /nfs/dbraw/zinc/14/34/98/494143498.db2.gz GFKYHAAWWVVOLL-HMXCVIKNSA-N 1 0 366.415 3.298 50 30 FGEARO CSCCCN1C(=O)CC[C@H]2C[N@@H+](Cc3cccc(C#N)c3)CC[C@H]21 ZINC000072422645 494169619 /nfs/dbraw/zinc/16/96/19/494169619.db2.gz MKKNSRRDUGIEED-RBUKOAKNSA-N 1 0 357.523 3.124 50 30 FGEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccs1 ZINC000019928007 494464569 /nfs/dbraw/zinc/46/45/69/494464569.db2.gz ISCIZDRRRGSCFC-INIZCTEOSA-N 1 0 374.437 3.027 50 30 FGEARO CCC[NH+]1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](CC)C3)CC1 ZINC000023095784 494548625 /nfs/dbraw/zinc/54/86/25/494548625.db2.gz HCXPPQYSRJTDCT-OAHLLOKOSA-N 1 0 374.554 3.101 50 30 FGEARO C=C(C)COc1ccccc1NC(=O)N1CC[NH+]([C@H]2CCCC[C@@H]2O)CC1 ZINC000096151247 495004896 /nfs/dbraw/zinc/00/48/96/495004896.db2.gz XKZBZISMMKHYCE-OALUTQOASA-N 1 0 373.497 3.095 50 30 FGEARO N#Cc1ccc(NC(=O)NC[C@H](c2ccccc2F)[NH+]2CCCC2)cn1 ZINC000299771569 497918270 /nfs/dbraw/zinc/91/82/70/497918270.db2.gz QZXHPZZUTJGHLC-GOSISDBHSA-N 1 0 353.401 3.051 50 30 FGEARO C=CCCCC[N@H+]1CCC[C@@]2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1 ZINC000077391431 518699777 /nfs/dbraw/zinc/69/97/77/518699777.db2.gz CDAPYCUVWAWGLJ-OAQYLSRUSA-N 1 0 356.514 3.346 50 30 FGEARO C=CCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)C=CCc1ccc([N+](=O)[O-])o1 ZINC000004785800 518853420 /nfs/dbraw/zinc/85/34/20/518853420.db2.gz XAGSVFRZXCLTER-HVUCNDOSSA-N 1 0 367.452 3.407 50 30 FGEARO CCOc1ccccc1NC(=O)NCC#CC[N@H+](C)Cc1ccccc1 ZINC000085470643 521541372 /nfs/dbraw/zinc/54/13/72/521541372.db2.gz XARGPZGWVDMYJZ-UHFFFAOYSA-N 1 0 351.450 3.342 50 30 FGEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccco2)cc1 ZINC000017889417 526022978 /nfs/dbraw/zinc/02/29/78/526022978.db2.gz SQMKVMCKBPAFLJ-GOSISDBHSA-N 1 0 368.433 3.118 50 30 FGEARO COc1ccc(C(=O)C[n+]2ccc3c(c2)nc(-c2ccccc2)n3C)cc1 ZINC000002968275 204071193 /nfs/dbraw/zinc/07/11/93/204071193.db2.gz KJUUQOZQQXKKNH-UHFFFAOYSA-N 1 0 358.421 3.419 50 30 FGEARO C[C@H]1C(c2cccs2)[N+](=O)[C@](C)(C(=O)c2ccc(Cl)cc2)N1O ZINC000002993912 204073580 /nfs/dbraw/zinc/07/35/80/204073580.db2.gz WVPQFNVQEYGTEQ-MGPLVRAMSA-N 1 0 350.827 3.393 50 30 FGEARO COc1c(C)cc(C[NH2+]C2CCN(c3ccc(C#N)cn3)CC2)cc1C ZINC000067010942 132306102 /nfs/dbraw/zinc/30/61/02/132306102.db2.gz PBDVUONZCXHARG-UHFFFAOYSA-N 1 0 350.466 3.337 50 30 FGEARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(C#N)c2)CC1 ZINC000003357802 132385151 /nfs/dbraw/zinc/38/51/51/132385151.db2.gz MOZLYJKFGWBVPQ-UHFFFAOYSA-N 1 0 354.841 3.216 50 30 FGEARO CCC[N@@H+]1CCc2nc(N)c(C#N)c(-c3c[nH]nc3-c3ccccc3)c2C1 ZINC000072124225 494129860 /nfs/dbraw/zinc/12/98/60/494129860.db2.gz VPLRYHFLLDBWAW-UHFFFAOYSA-N 1 0 358.449 3.361 50 30 FGEARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@H]1N2C(=O)COc1ccc(C#N)cc1 ZINC000014084098 494302246 /nfs/dbraw/zinc/30/22/46/494302246.db2.gz SDHDZZCRAJTBFT-PZJWPPBQSA-N 1 0 361.445 3.080 50 30 FGEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([N@@H+](C)CC(C)C)C2 ZINC000014535864 494319743 /nfs/dbraw/zinc/31/97/43/494319743.db2.gz SAEOZOCYTHIUBW-KRWDZBQOSA-N 1 0 358.530 3.140 50 30 FGEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([N@@H+](C)CC(C)C)C2 ZINC000014535863 494320375 /nfs/dbraw/zinc/32/03/75/494320375.db2.gz SAEOZOCYTHIUBW-QGZVFWFLSA-N 1 0 358.530 3.140 50 30 FGEARO N#Cc1cccc(NC(=O)N2C[C@H]3CC[C@@H]2C[N@H+](Cc2ccncc2)C3)c1 ZINC000091915010 494721868 /nfs/dbraw/zinc/72/18/68/494721868.db2.gz MNPNBDFJIVHLNF-AZUAARDMSA-N 1 0 361.449 3.082 50 30 FGEARO CON=Cc1ccc(C(=O)N2CC[C@H](n3c(C)[nH+]c4c3CCCC4)C2)cc1 ZINC000606443345 507406356 /nfs/dbraw/zinc/40/63/56/507406356.db2.gz RGYCRKICHVIIGB-SFHVURJKSA-N 1 0 366.465 3.138 50 30 FGEARO C=CCOc1cccc(C[N@@H+]2CC[C@@]3(C2)CCCN(CC2CC2)C3=O)c1 ZINC000091943801 519053505 /nfs/dbraw/zinc/05/35/05/519053505.db2.gz PEKVUOPVXPYOBQ-JOCHJYFZSA-N 1 0 354.494 3.476 50 30 FGEARO C[N@H+](Cc1ccc(C#CCO)s1)[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000022853523 523206513 /nfs/dbraw/zinc/20/65/13/523206513.db2.gz KNJXQQJUCIYOLZ-SFHVURJKSA-N 1 0 372.509 3.327 50 30 FGEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)COc1ccccc1Cl ZINC000004901430 526814823 /nfs/dbraw/zinc/81/48/23/526814823.db2.gz AXIXRPKACAXTLS-UHFFFAOYSA-N 1 0 353.205 3.430 50 30 FGEARO CC[NH+]1CCN(c2ccccc2NC(=O)/C=C\c2ccccc2C#N)CC1 ZINC000096930939 535754206 /nfs/dbraw/zinc/75/42/06/535754206.db2.gz HYPUKDZLIOQSAM-QXMHVHEDSA-N 1 0 360.461 3.352 50 30 FGEARO Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)C[n+]1cccc(Br)c1 ZINC000002979046 204072387 /nfs/dbraw/zinc/07/23/87/204072387.db2.gz DMRIHGMQONYIJD-UHFFFAOYSA-N 1 0 364.219 3.453 50 30 FGEARO COc1cc2cc[n+]([C@@H](C)C(=O)Nc3ccc(C#N)cc3)cc2cc1OC ZINC000007814462 204308107 /nfs/dbraw/zinc/30/81/07/204308107.db2.gz ZOTCMIUUMJOSDH-AWEZNQCLSA-O 1 0 362.409 3.216 50 30 FGEARO Cn1ccc(-c2cc(-c3cccc(OCC[NH+](C)C)c3)c(C#N)c(N)n2)c1 ZINC000067696017 205383355 /nfs/dbraw/zinc/38/33/55/205383355.db2.gz GOYOJVORQIMZSF-UHFFFAOYSA-N 1 0 361.449 3.148 50 30 FGEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4ccccc4)[C@H]3[C@H]3O[C@@]312 ZINC000004084403 206167805 /nfs/dbraw/zinc/16/78/05/206167805.db2.gz MTJYMMDGGCHXAK-KSMPXNHGSA-N 1 0 369.505 3.344 50 30 FGEARO Cc1ccc(C[N@@H+]2CCCN(CC(=O)Nc3ccccc3C#N)CC2)cc1 ZINC000022830904 206393252 /nfs/dbraw/zinc/39/32/52/206393252.db2.gz QPMVAEHPUXUTTR-UHFFFAOYSA-N 1 0 362.477 3.013 50 30 FGEARO COc1ccc(C(=O)C[n+]2c(N)n(Cc3ccccc3)c3ccccc32)cc1 ZINC000005329933 263340421 /nfs/dbraw/zinc/34/04/21/263340421.db2.gz HUDHOKFAZUMLQW-UHFFFAOYSA-O 1 0 372.448 3.451 50 30 FGEARO C[C@@H]1C[C@H]([N@H+](C)CCC(=O)Nc2sc3c(c2C#N)CCCC3)CCN1C ZINC000076040374 493812038 /nfs/dbraw/zinc/81/20/38/493812038.db2.gz YGDQETPBGAIQBO-HUUCEWRRSA-N 1 0 374.554 3.242 50 30 FGEARO CCc1ncc(-c2cc(-c3cc(C[NH+](C)C)cs3)nc(N)c2C#N)cn1 ZINC000071752002 494098440 /nfs/dbraw/zinc/09/84/40/494098440.db2.gz VKQZNHDDIDOKQV-UHFFFAOYSA-N 1 0 364.478 3.345 50 30 FGEARO CCn1cc(-c2cc(-c3cc(C[NH+](C)C)cs3)nc(N)c2C#N)cn1 ZINC000071751165 494098587 /nfs/dbraw/zinc/09/85/87/494098587.db2.gz XRQDSXZZTVPFLH-UHFFFAOYSA-N 1 0 352.467 3.209 50 30 FGEARO CCC[N@@H+]1CCc2nc(N)c(C#N)c(-c3cn(C)nc3-c3ccccc3)c2C1 ZINC000072157123 494138214 /nfs/dbraw/zinc/13/82/14/494138214.db2.gz PHLOZTNAMIFMPP-UHFFFAOYSA-N 1 0 372.476 3.371 50 30 FGEARO CN1CC2(CC[NH+](Cc3ccc(-c4ccccc4C#N)o3)CC2)OC1=O ZINC000072423426 494170609 /nfs/dbraw/zinc/17/06/09/494170609.db2.gz RUXWGSNFAFULOX-UHFFFAOYSA-N 1 0 351.406 3.235 50 30 FGEARO C[NH+](C)CCCOc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2 ZINC000012324219 494224675 /nfs/dbraw/zinc/22/46/75/494224675.db2.gz DNDNWLVJQJQTMK-UHFFFAOYSA-N 1 0 355.438 3.395 50 30 FGEARO N#Cc1ccc(C[N@H+]2CCCN(C(=O)CCc3cccc(F)c3)CC2)cc1 ZINC000096837220 495014727 /nfs/dbraw/zinc/01/47/27/495014727.db2.gz YRZMEORKNFNWLJ-UHFFFAOYSA-N 1 0 365.452 3.364 50 30 FGEARO CN(CCO)c1ccc(C=NN2CC(c3ccccc3)=NC2=S)cc1 ZINC000254822449 497351529 /nfs/dbraw/zinc/35/15/29/497351529.db2.gz RKCJIUDRGYRBIR-UHFFFAOYSA-N 1 0 352.463 3.150 50 30 FGEARO C=CCN1CC(=O)N(C[C@H]2CCC[N@@H+](C)[C@@H]2c2cccc(Cl)c2)C1=O ZINC000225457531 518857587 /nfs/dbraw/zinc/85/75/87/518857587.db2.gz PVZBROMWFJJINV-CRAIPNDOSA-N 1 0 361.873 3.173 50 30 FGEARO 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500309836 /nfs/dbraw/zinc/30/98/36/500309836.db2.gz NVMSJYRMYMRLRC-MRXNPFEDSA-N 1 0 360.461 3.319 50 30 FGEARO C=CCN1C(=S)SC(C)(C)[C@H]1[N+](=O)C=CCc1ccc([N+](=O)[O-])o1 ZINC000004785801 518853062 /nfs/dbraw/zinc/85/30/62/518853062.db2.gz XAGSVFRZXCLTER-CUJJRKTESA-N 1 0 367.452 3.407 50 30 FGEARO C=CCOC[C@H](O)C[N@H+](Cc1ccccc1)Cc1cccc(OC)c1OC ZINC000036103659 518994681 /nfs/dbraw/zinc/99/46/81/518994681.db2.gz UVVMBVRLRPJMLN-HXUWFJFHSA-N 1 0 371.477 3.270 50 30 FGEARO CC(C)c1ccc(OCC(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004550878 519838036 /nfs/dbraw/zinc/83/80/36/519838036.db2.gz OKKYKEWFUKBDMP-UHFFFAOYSA-N 1 0 371.393 3.155 50 30 FGEARO C[N@H+](CC#CCNC(=O)C12CC3CC(CC(C3)C1)C2)Cc1ccccc1 ZINC000075165113 522417962 /nfs/dbraw/zinc/41/79/62/522417962.db2.gz IKENINOMEFYASC-UHFFFAOYSA-N 1 0 350.506 3.454 50 30 FGEARO COc1ccc(-c2cc[n+](CC(=O)c3ccc(F)cc3)cn2)cc1OC ZINC000005670971 523127470 /nfs/dbraw/zinc/12/74/70/523127470.db2.gz XZVFNUMUBJYTKV-UHFFFAOYSA-N 1 0 353.373 3.075 50 30 FGEARO [NH2+]=C(Cc1ccc(Cl)c(Cl)c1)NOC(=O)c1ccc2c(c1)OCO2 ZINC000004958070 526814904 /nfs/dbraw/zinc/81/49/04/526814904.db2.gz BPGQPUJILOJCKP-UHFFFAOYSA-N 1 0 367.188 3.394 50 30 FGEARO CCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccc(OC)c(OC)c1 ZINC000002254832 204029955 /nfs/dbraw/zinc/02/99/55/204029955.db2.gz HLEQAPQRMROJSR-VUQQOUJSSA-N 1 0 368.524 3.481 50 30 FGEARO N#Cc1cccc(NC(=O)c2ccc3c(c2)ncn3CC[NH+]2CCCC2)c1 ZINC000065255130 205330847 /nfs/dbraw/zinc/33/08/47/205330847.db2.gz LJNSAJAGKQGAJU-UHFFFAOYSA-N 1 0 359.433 3.256 50 30 FGEARO COc1cccc([C@H]2CN(c3cc(C#N)ccn3)[C@H]3[C@@H]2[NH+]2CCC3CC2)c1 ZINC000095378796 205744123 /nfs/dbraw/zinc/74/41/23/205744123.db2.gz GNVHHXNVDIMKLD-CEMLEFRQSA-N 1 0 360.461 3.028 50 30 FGEARO COc1c2c(cc3c1[C@H](C(=O)Nc1ccc(C)cc1)[N+](C)(C)CC3)OCO2 ZINC000001902268 206151674 /nfs/dbraw/zinc/15/16/74/206151674.db2.gz LYDYGCGQOAATQR-GOSISDBHSA-O 1 0 369.441 3.045 50 30 FGEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4ccccc4)[C@H]3[C@@H]3O[C@]312 ZINC000004084402 206168539 /nfs/dbraw/zinc/16/85/39/206168539.db2.gz MTJYMMDGGCHXAK-RUZUTBJTSA-N 1 0 369.505 3.344 50 30 FGEARO COc1c2c(cc3c1[C@@H](C/C(=N/O)c1ccc(F)cc1)[N@H+](C)CC3)OCO2 ZINC000020111933 206329156 /nfs/dbraw/zinc/32/91/56/206329156.db2.gz UVBUMIIKYMCXBC-GRVPHDJPSA-N 1 0 372.396 3.361 50 30 FGEARO Cc1ccccc1NC(=O)[C@@H]1c2cccc[n+]2CC(=O)N1c1ccccc1 ZINC000004961929 132825422 /nfs/dbraw/zinc/82/54/22/132825422.db2.gz UHSPUKNAWQSVSC-NRFANRHFSA-O 1 0 358.421 3.009 50 30 FGEARO C[NH+](C)CCNc1oc(-c2ccc(COc3ccccc3)o2)nc1C#N ZINC000012418874 494231269 /nfs/dbraw/zinc/23/12/69/494231269.db2.gz DAACIWHXCSNIFF-UHFFFAOYSA-N 1 0 352.394 3.359 50 30 FGEARO CCN(CC)c1ccc(NC(=[NH2+])Nc2nc(C(F)(F)F)cc(=O)[nH]2)cc1 ZINC000013520530 494288517 /nfs/dbraw/zinc/28/85/17/494288517.db2.gz NMAQJAORKXLJDN-UHFFFAOYSA-N 1 0 368.363 3.106 50 30 FGEARO COc1ccc(-c2c[n+](CC(=O)Nc3ccccc3C)c3n2CCC3)cc1 ZINC000013776215 494296709 /nfs/dbraw/zinc/29/67/09/494296709.db2.gz RSJPHBGIEDXAQX-UHFFFAOYSA-O 1 0 362.453 3.345 50 30 FGEARO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+]2C[C@H](C)C[C@H](C)C2)c1C#N ZINC000014118522 494305111 /nfs/dbraw/zinc/30/51/11/494305111.db2.gz XYPGJFGWRVOHHU-DAYGRLMNSA-N 1 0 372.513 3.072 50 30 FGEARO CCn1cc(C[NH+]2CCC3(C[C@H](c4ccccc4)C(=O)N3)CC2)cc1C#N ZINC000095372861 494967646 /nfs/dbraw/zinc/96/76/46/494967646.db2.gz FFMWGSFRIANGBY-HXUWFJFHSA-N 1 0 362.477 3.018 50 30 FGEARO CN(C)c1cc(C#N)cc(C(=O)N2C[C@@H]3CCC[N@@H+]3Cc3ccccc32)c1 ZINC000333805397 499079787 /nfs/dbraw/zinc/07/97/87/499079787.db2.gz FFBGKISBWYFNOK-IBGZPJMESA-N 1 0 360.461 3.249 50 30 FGEARO C#CCOC[C@H](O)C[N@@H+](Cc1ccc(OC)cc1)Cc1cccc(C)c1 ZINC000036095337 518313678 /nfs/dbraw/zinc/31/36/78/518313678.db2.gz LOQNYQNVXUEGPI-OAQYLSRUSA-N 1 0 353.462 3.017 50 30 FGEARO C=CCc1ccccc1OC[C@@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020806397 519146867 /nfs/dbraw/zinc/14/68/67/519146867.db2.gz OMCDGRUAIPHYRD-NRFANRHFSA-N 1 0 370.468 3.116 50 30 FGEARO C=CCn1cc(C[NH2+]CC(=O)NC(c2ccccc2)c2ccccc2)c(C)n1 ZINC000055413180 519280784 /nfs/dbraw/zinc/28/07/84/519280784.db2.gz KVCSMIHIZKQURY-UHFFFAOYSA-N 1 0 374.488 3.373 50 30 FGEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1 ZINC000019883866 524055738 /nfs/dbraw/zinc/05/57/38/524055738.db2.gz NNJLXGCNPWLCKM-QGZVFWFLSA-N 1 0 370.474 3.278 50 30 FGEARO Fc1ccccc1N1CC[NH+](C[C@H](S)COCc2ccccc2)CC1 ZINC000068730882 526413803 /nfs/dbraw/zinc/41/38/03/526413803.db2.gz UEOHCWKRBPEAJU-SFHVURJKSA-N 1 0 360.498 3.463 50 30 FGEARO CN(C)c1ccc(C(N)=[NH+]OCc2csc(Br)c2)cc1 ZINC000083854245 700350511 /nfs/dbraw/zinc/35/05/11/700350511.db2.gz MYBFKISSRYJPNG-UHFFFAOYSA-N 1 0 354.273 3.414 50 30 FGEARO Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@H](c1ccccc1)[NH+](C)C ZINC000008775990 207249221 /nfs/dbraw/zinc/24/92/21/207249221.db2.gz ZFRBMUJBESETIT-GOSISDBHSA-N 1 0 362.433 3.283 50 30 FGEARO N#Cc1ccc(/C=C/C(=O)NC2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000058393455 208583497 /nfs/dbraw/zinc/58/34/97/208583497.db2.gz VFMXVTCIKNPLIW-MDZDMXLPSA-N 1 0 363.436 3.491 50 30 FGEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CCc1ccccc1 ZINC000004028526 493860850 /nfs/dbraw/zinc/86/08/50/493860850.db2.gz UOTBPNDDJMUPDN-XPRTXTSQSA-N 1 0 369.505 3.346 50 30 FGEARO C=CC[N@H+]1CCCn2nc(CN3CC[C@H](c4ccccc4F)C3)cc2C1 ZINC000072169425 494143278 /nfs/dbraw/zinc/14/32/78/494143278.db2.gz PVABDOBWWJPOAK-KRWDZBQOSA-N 1 0 354.473 3.403 50 30 FGEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(Cl)cc3)c(C#N)cc2C1 ZINC000019852653 494463092 /nfs/dbraw/zinc/46/30/92/494463092.db2.gz PCELSYLQMHUTFC-UHFFFAOYSA-N 1 0 372.881 3.325 50 30 FGEARO N#C[C@H]1CCCN(C(=O)NCCC2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000426490734 500279547 /nfs/dbraw/zinc/27/95/47/500279547.db2.gz QXFFTFFIFFVHST-HXUWFJFHSA-N 1 0 354.498 3.234 50 30 FGEARO C=CCNC(=O)c1ccc(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000034668731 518934396 /nfs/dbraw/zinc/93/43/96/518934396.db2.gz NINHECOKXASVMW-UHFFFAOYSA-N 1 0 353.441 3.064 50 30 FGEARO CC(C)[NH+]1CCN(c2ccc(C(=O)O[C@@H]3CCCC[C@H]3C#N)cc2)CC1 ZINC000095456264 519684018 /nfs/dbraw/zinc/68/40/18/519684018.db2.gz VVPLJWGVERMWCW-AZUAARDMSA-N 1 0 355.482 3.456 50 30 FGEARO N#Cc1ccccc1C[N@H+]1CCC[C@H](C(=O)Nc2ccc(Cl)cn2)C1 ZINC000047262140 209329487 /nfs/dbraw/zinc/32/94/87/209329487.db2.gz DPFIJAYJGSCQAN-INIZCTEOSA-N 1 0 354.841 3.457 50 30 FGEARO CCNC(=[NH+]CC)S[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000100510358 209214681 /nfs/dbraw/zinc/21/46/81/209214681.db2.gz ODYCQAHPTXKEOT-LBPRGKRZSA-N 1 0 374.293 3.344 50 30 FGEARO COc1cc2cc[n+]([C@H](C)C(=O)Nc3ccc(C#N)cc3)cc2cc1OC ZINC000007814463 207208399 /nfs/dbraw/zinc/20/83/99/207208399.db2.gz ZOTCMIUUMJOSDH-CQSZACIVSA-O 1 0 362.409 3.216 50 30 FGEARO Cc1ccc(-c2c[n+](CC(=O)Nc3ccccc3F)c3n2CCC3)cc1 ZINC000013769981 207486203 /nfs/dbraw/zinc/48/62/03/207486203.db2.gz SQQGTLWLNCEIBK-UHFFFAOYSA-O 1 0 350.417 3.475 50 30 FGEARO Cc1ccc(C#N)c(N2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CC[NH+]3CC2)n1 ZINC000095371141 209035327 /nfs/dbraw/zinc/03/53/27/209035327.db2.gz VJMICALCPPZUNO-PWRODBHTSA-N 1 0 360.461 3.034 50 30 FGEARO COc1ccc(N2CC[N@H+](Cc3cc(C#N)n(C)c3C)CC2(C)C)cc1 ZINC000072154191 136143157 /nfs/dbraw/zinc/14/31/57/136143157.db2.gz XEHYIFDTCYMYOW-UHFFFAOYSA-N 1 0 352.482 3.315 50 30 FGEARO CCOC(=O)c1c(NC(=O)C[n+]2cccc(C)c2)sc2c1CC[C@@H](C)C2 ZINC000003377212 493842107 /nfs/dbraw/zinc/84/21/07/493842107.db2.gz FOIPPMAXIIGEBC-CYBMUJFWSA-O 1 0 373.498 3.284 50 30 FGEARO C=CCOc1c(Br)cc(C[NH2+]C[C@H]2CCCO2)cc1OC ZINC000008470088 494091622 /nfs/dbraw/zinc/09/16/22/494091622.db2.gz ANNPQGGBATUGLW-CYBMUJFWSA-N 1 0 356.260 3.291 50 30 FGEARO COCC[NH+]1CCC(c2cc(-c3cc(F)cc(F)c3)nc(N)c2C#N)CC1 ZINC000071753047 494098523 /nfs/dbraw/zinc/09/85/23/494098523.db2.gz JHGJTYAGQHNXGB-UHFFFAOYSA-N 1 0 372.419 3.306 50 30 FGEARO Cc1ccc(NC(=O)CN2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000039935267 494124028 /nfs/dbraw/zinc/12/40/28/494124028.db2.gz VCTFZGJDFRMFLW-UHFFFAOYSA-N 1 0 362.477 3.013 50 30 FGEARO Cc1c(C[NH+]2CCC([C@H](O)CCc3ccccc3)CC2)cc(C#N)n1C ZINC000072420151 494168921 /nfs/dbraw/zinc/16/89/21/494168921.db2.gz YPADNHYKGANBRW-JOCHJYFZSA-N 1 0 351.494 3.411 50 30 FGEARO Cc1cc(C)n(-c2cccc(C[NH+]3CCN(c4cccc(C#N)n4)CC3)c2)n1 ZINC000065384663 494192120 /nfs/dbraw/zinc/19/21/20/494192120.db2.gz DFTGYOBQGPBANF-UHFFFAOYSA-N 1 0 372.476 3.078 50 30 FGEARO C=CCOc1ccccc1C[N@H+]1CCC[C@](CCOC)(C(=O)OCC)C1 ZINC000011873403 494194739 /nfs/dbraw/zinc/19/47/39/494194739.db2.gz SCESITGVUBAISN-OAQYLSRUSA-N 1 0 361.482 3.433 50 30 FGEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC(CCC(=O)NC3CC3)CC2)cc1 ZINC000012031199 494200647 /nfs/dbraw/zinc/20/06/47/494200647.db2.gz ALXWAYBGZYMVFB-UHFFFAOYSA-N 1 0 368.521 3.080 50 30 FGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCCn4ccnc4)[C@H]3C[C@H]12 ZINC000012659872 494249593 /nfs/dbraw/zinc/24/95/93/494249593.db2.gz GVQXMWUKRNTWTN-TWHPPBISSA-N 1 0 357.498 3.177 50 30 FGEARO C=CCOc1c(Br)cc(C[NH2+]CCCCCO)cc1OC ZINC000013727180 494295289 /nfs/dbraw/zinc/29/52/89/494295289.db2.gz XNIINASKDRZHQD-UHFFFAOYSA-N 1 0 358.276 3.275 50 30 FGEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH2+]C1CCCCCC1)C2 ZINC000014752749 494324598 /nfs/dbraw/zinc/32/45/98/494324598.db2.gz DJZWWUKYIDZJCL-SFHVURJKSA-N 1 0 370.541 3.475 50 30 FGEARO Cc1nnc(N2CC[NH+](Cc3cccc4ccccc43)CC2)c(C#N)c1C ZINC000024054597 494600119 /nfs/dbraw/zinc/60/01/19/494600119.db2.gz SHYMFMYICLGVCM-UHFFFAOYSA-N 1 0 357.461 3.441 50 30 FGEARO N#Cc1ccc(NC(=O)CCCN2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000244707938 497367239 /nfs/dbraw/zinc/36/72/39/497367239.db2.gz KKLTXTDDEICMLC-UHFFFAOYSA-N 1 0 354.498 3.227 50 30 FGEARO C=C(Cl)Cn1c2cc(F)ccc2cc(C[N@@H+](C)Cc2cnn(C)c2)c1=O ZINC000299791265 518652377 /nfs/dbraw/zinc/65/23/77/518652377.db2.gz CFAYBEHCJWYFKA-UHFFFAOYSA-N 1 0 374.847 3.259 50 30 FGEARO C=CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2 ZINC000036102587 518993062 /nfs/dbraw/zinc/99/30/62/518993062.db2.gz JUSHZDZYGOUIJB-LJQANCHMSA-N 1 0 373.424 3.120 50 30 FGEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccco1 ZINC000020191426 520660453 /nfs/dbraw/zinc/66/04/53/520660453.db2.gz QSXKXCZHMGCWST-INIZCTEOSA-N 1 0 374.462 3.261 50 30 FGEARO COc1ccc(C(=[NH2+])NOC(=O)COc2cccc3ccccc32)cc1 ZINC000004689782 523366237 /nfs/dbraw/zinc/36/62/37/523366237.db2.gz FKGRTNVDYROKDB-UHFFFAOYSA-N 1 0 350.374 3.091 50 30 FGEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)cc1 ZINC000017138178 526022146 /nfs/dbraw/zinc/02/21/46/526022146.db2.gz NVTYVBACVOJZQO-KRWDZBQOSA-N 1 0 370.474 3.196 50 30 FGEARO CCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000004785959 207047603 /nfs/dbraw/zinc/04/76/03/207047603.db2.gz CDRXUTSNZIMIDB-NWRYFCBHSA-N 1 0 353.469 3.372 50 30 FGEARO CC(C)(Cc1c[nH]c2ccccc12)[NH2+]C[C@@H](O)COc1ccccc1C#N ZINC000001842330 493798836 /nfs/dbraw/zinc/79/88/36/493798836.db2.gz FBMYKMYQHCBIGU-GOSISDBHSA-N 1 0 363.461 3.390 50 30 in-man FGEARO Cc1cccc(C)c1NC(=O)[C@H]1c2cccc[n+]2CC(=O)N1c1ccccc1 ZINC000004961932 493903979 /nfs/dbraw/zinc/90/39/79/493903979.db2.gz COIOBKALRXCVFR-JOCHJYFZSA-O 1 0 372.448 3.318 50 30 FGEARO C=CCNC(=O)COc1ccc2c(c1)[C@@H](c1ccccc1)[N@H+](CC)CC2 ZINC000034667414 494066777 /nfs/dbraw/zinc/06/67/77/494066777.db2.gz LYZCRODWJAUARD-JOCHJYFZSA-N 1 0 350.462 3.335 50 30 FGEARO Cc1c(-c2cc(-c3cc(C[NH+](C)C)cs3)nc(N)c2C#N)cnn1C ZINC000071661284 494095857 /nfs/dbraw/zinc/09/58/57/494095857.db2.gz OKWLXCJAPRZKEI-UHFFFAOYSA-N 1 0 352.467 3.035 50 30 FGEARO C#CC[NH+]1CCC(C(=O)Nc2nnc([C@H](CC)c3ccccc3)s2)CC1 ZINC000072270332 494146775 /nfs/dbraw/zinc/14/67/75/494146775.db2.gz WSFSFPGMSKYPCT-QGZVFWFLSA-N 1 0 368.506 3.364 50 30 FGEARO C=CCCC(=O)N(CCOC)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000011879813 494194877 /nfs/dbraw/zinc/19/48/77/494194877.db2.gz HQUQFPCXRZWLTH-UHFFFAOYSA-N 1 0 362.489 3.479 50 30 FGEARO N#Cc1cccc(C[NH+]2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000012853378 494264348 /nfs/dbraw/zinc/26/43/48/494264348.db2.gz QYKOKVFYLCOMPT-UHFFFAOYSA-N 1 0 362.429 3.424 50 30 FGEARO C[NH+]1CCN(CC#C[C@]2(C)CC[C@@H]3[C@@H](O2)c2ccccc2OC3(C)C)CC1 ZINC000020111514 494467216 /nfs/dbraw/zinc/46/72/16/494467216.db2.gz SVAGWPUEXZOYPV-UNWVZKJWSA-N 1 0 368.521 3.335 50 30 FGEARO C/[NH+]=C(\c1ccccc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000021642092 494502370 /nfs/dbraw/zinc/50/23/70/494502370.db2.gz ZSSWQZBURNWUDO-LSDHQDQOSA-N 1 0 357.885 3.413 50 30 FGEARO Cc1c(CN2C[C@H]3CC[C@@H]2C[N@@H+](C2Cc4ccccc4C2)C3)cc(C#N)n1C ZINC000091626237 494631276 /nfs/dbraw/zinc/63/12/76/494631276.db2.gz FBAIRTWOUZGJHO-XMSQKQJNSA-N 1 0 374.532 3.269 50 30 FGEARO C=CCNC(=O)c1ccc(NC(=O)NC[C@@H]2CCCC[N@H+]2CC(C)C)cc1 ZINC000097020519 495018997 /nfs/dbraw/zinc/01/89/97/495018997.db2.gz JVKHTMFARPFZOD-IBGZPJMESA-N 1 0 372.513 3.234 50 30 FGEARO C=CCOc1cccc(NC(=O)NC2CC[NH+](C[C@H]3CCCO3)CC2)c1 ZINC000299777982 497920091 /nfs/dbraw/zinc/92/00/91/497920091.db2.gz FHFJLYWZLNWHCT-LJQANCHMSA-N 1 0 359.470 3.016 50 30 FGEARO C=CCN1C[C@@H](C)N(C(=O)c2ccc(-c3cc(N)cc[nH+]3)cc2)C[C@H]1C ZINC000426580937 500291299 /nfs/dbraw/zinc/29/12/99/500291299.db2.gz HBNXCFGIWJJYHS-HZPDHXFCSA-N 1 0 350.466 3.052 50 30 FGEARO C[C@H]([NH2+][C@H]1CCN(Cc2ccc(C#N)cc2)C1=O)c1ccc(C(F)F)nc1 ZINC000595047041 507367122 /nfs/dbraw/zinc/36/71/22/507367122.db2.gz OXFJMAFAUKCNBW-UGSOOPFHSA-N 1 0 370.403 3.343 50 30 FGEARO CC[NH+](CC)CCNC(=O)c1ccc(/N=C/c2cccc(OC)c2O)cc1 ZINC000044835932 570900416 /nfs/dbraw/zinc/90/04/16/570900416.db2.gz KLFWHZRDHZQBQH-HZHRSRAPSA-N 1 0 369.465 3.223 50 30 FGEARO O=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)c1ccc([N+](=O)[O-])cc1 ZINC000005714024 207114098 /nfs/dbraw/zinc/11/40/98/207114098.db2.gz ITTQNDXXIWGGQG-UHFFFAOYSA-N 1 0 354.773 3.481 50 30 FGEARO CCC(CC)[C@H](CNC(=O)N[C@@H](C)c1ccc(C#N)cc1)[NH+]1CCOCC1 ZINC000031120777 208011204 /nfs/dbraw/zinc/01/12/04/208011204.db2.gz IEZSCZZDGGSWJN-JXFKEZNVSA-N 1 0 372.513 3.055 50 30 FGEARO CCn1cc(C[NH+]2CCC3(C[C@@H](c4ccccc4)C(=O)N3)CC2)cc1C#N ZINC000095372862 209035101 /nfs/dbraw/zinc/03/51/01/209035101.db2.gz FFMWGSFRIANGBY-FQEVSTJZSA-N 1 0 362.477 3.018 50 30 FGEARO C=CCc1ccccc1OC[C@@H](O)C[NH+]1CCN(c2ccc(C)cc2)CC1 ZINC000023212016 263386960 /nfs/dbraw/zinc/38/69/60/263386960.db2.gz BEYGANIWMHXXHZ-QFIPXVFZSA-N 1 0 366.505 3.285 50 30 FGEARO C=CCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1cccc([N+](=O)[O-])c1 ZINC000001811043 493799107 /nfs/dbraw/zinc/79/91/07/493799107.db2.gz CJMKVOORYRSKTA-OMJMQIJPSA-N 1 0 351.453 3.148 50 30 FGEARO COc1ccccc1N1CC[NH+](C[C@H](S)COCc2ccccc2)CC1 ZINC000002686888 493815271 /nfs/dbraw/zinc/81/52/71/493815271.db2.gz PEZAIKIVZPHSCQ-IBGZPJMESA-N 1 0 372.534 3.332 50 30 FGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCCn4ccnc4)[C@H]3C[C@@H]12 ZINC000003984179 493860784 /nfs/dbraw/zinc/86/07/84/493860784.db2.gz GVQXMWUKRNTWTN-GQUPQBGVSA-N 1 0 357.498 3.177 50 30 FGEARO Cc1cccc(C)c1NC(=O)[C@@H]1c2cccc[n+]2CC(=O)N1c1ccccc1 ZINC000004961931 493903772 /nfs/dbraw/zinc/90/37/72/493903772.db2.gz COIOBKALRXCVFR-QFIPXVFZSA-O 1 0 372.448 3.318 50 30 FGEARO C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH+](Cc3cccc(C)c3)CC2)C1=O ZINC000011788191 494191599 /nfs/dbraw/zinc/19/15/99/494191599.db2.gz MPPMKAHTIIDRTD-QFIPXVFZSA-N 1 0 369.509 3.484 50 30 FGEARO O=C1Nc2ccccc2/C1=N/N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000013598828 494290257 /nfs/dbraw/zinc/29/02/57/494290257.db2.gz CPJCXUGSTHIXIL-UHFFFAOYSA-N 1 0 370.456 3.314 50 30 FGEARO C=CCNc1ccccc1C(=O)NC[C@H](c1cccnc1)[NH+]1CCCC1 ZINC000055131981 494305789 /nfs/dbraw/zinc/30/57/89/494305789.db2.gz UNSRVFAYUKCTGC-HXUWFJFHSA-N 1 0 350.466 3.246 50 30 FGEARO COCc1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)ccc1OC ZINC000067967578 494712160 /nfs/dbraw/zinc/71/21/60/494712160.db2.gz WUXBYURXNZNTBC-WMLDXEAASA-N 1 0 364.449 3.049 50 30 FGEARO C[NH+]1CCN(C=Nc2nc3c(c(-c4ccccc4)c2C#N)CCCC3)CC1 ZINC000252634650 497314289 /nfs/dbraw/zinc/31/42/89/497314289.db2.gz WPVZDDWLNXMNKT-UHFFFAOYSA-N 1 0 359.477 3.406 50 30 FGEARO C=CCn1cc(C[NH2+][C@@H]2CCCN(C3Cc4ccccc4C3)C2)c(C)n1 ZINC000020255322 519282257 /nfs/dbraw/zinc/28/22/57/519282257.db2.gz WTIXBAKNOFSIGX-OAQYLSRUSA-N 1 0 350.510 3.099 50 30 FGEARO N#Cc1ccc(C(=O)C[n+]2ccc(Cc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000003131463 526586839 /nfs/dbraw/zinc/58/68/39/526586839.db2.gz IRSOXHMOEUQTHX-UHFFFAOYSA-N 1 0 358.377 3.228 50 30 FGEARO Cc1c(C[NH2+]Cc2ccccc2C[NH+]2C[C@@H](C)O[C@H](C)C2)cc(C#N)n1C ZINC000075831161 571139027 /nfs/dbraw/zinc/13/90/27/571139027.db2.gz ZYUAQBNHCDOEIZ-IAGOWNOFSA-N 1 0 366.509 3.104 50 30 FGEARO CN(Cc1cc(C#CCO)cs1)C[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000383170553 713980753 /nfs/dbraw/zinc/98/07/53/713980753.db2.gz XYYCPPYAJQYTFV-FQEVSTJZSA-N 1 0 354.519 3.046 50 30 FGEARO COc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2sccc2C#N)c1 ZINC000007718328 207203569 /nfs/dbraw/zinc/20/35/69/207203569.db2.gz GAJHABCNTIUARN-INIZCTEOSA-N 1 0 371.462 3.413 50 30 FGEARO CCC[NH2+]Cc1cc(I)c(OCC#N)c(OCC)c1 ZINC000002886153 493823981 /nfs/dbraw/zinc/82/39/81/493823981.db2.gz WJSNVAGMGZVNFL-UHFFFAOYSA-N 1 0 374.222 3.092 50 30 FGEARO COc1cc(C)c(C[N@H+](C)CCC(=O)Nc2sccc2C#N)cc1OC ZINC000008392957 494088949 /nfs/dbraw/zinc/08/89/49/494088949.db2.gz ANAPOLHWGFUHMW-UHFFFAOYSA-N 1 0 373.478 3.406 50 30 FGEARO CSCC[C@H](C)[N@H+](C)CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000072290440 494148876 /nfs/dbraw/zinc/14/88/76/494148876.db2.gz GXSDGNXARVJHTR-AWEZNQCLSA-N 1 0 372.456 3.247 50 30 FGEARO C=CCOc1c(Cl)cc(C[NH2+][C@H]2CCCCNC2=O)cc1OCC ZINC000055282081 494322101 /nfs/dbraw/zinc/32/21/01/494322101.db2.gz UNZDCUCURGHOQB-HNNXBMFYSA-N 1 0 352.862 3.062 50 30 FGEARO C=CCCC(=O)N(CCOC)CC1CC[NH+](Cc2ccccc2OC)CC1 ZINC000014972753 494331638 /nfs/dbraw/zinc/33/16/38/494331638.db2.gz DVROJCOWLQJWKJ-UHFFFAOYSA-N 1 0 374.525 3.348 50 30 FGEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000019831379 494461957 /nfs/dbraw/zinc/46/19/57/494461957.db2.gz CBIHDZNPQKMWLK-IBGZPJMESA-N 1 0 364.445 3.217 50 30 FGEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@H]2c2ccc(C(N)=O)s2)cc1 ZINC000020857260 494481448 /nfs/dbraw/zinc/48/14/48/494481448.db2.gz DDIDDBKCMIQZDT-QGZVFWFLSA-N 1 0 368.502 3.307 50 30 FGEARO C[NH+]1CCN(CC#C[C@]2(C)CC[C@@H]3[C@H](O2)c2ccccc2OC3(C)C)CC1 ZINC000022456032 494523531 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30 FGEARO C[C@H](CO)C[N@H+](Cc1ccccc1)Cc1ccc(C#CC(C)(C)O)cc1 ZINC000063845529 524524854 /nfs/dbraw/zinc/52/48/54/524524854.db2.gz VUYLNEMQJWUORX-IBGZPJMESA-N 1 0 351.490 3.440 50 30 FGEARO c1nnc2c3ccccc3c(N=NC3CC[NH+](Cc4ccccc4)CC3)nn12 ZINC000004899351 207059918 /nfs/dbraw/zinc/05/99/18/207059918.db2.gz DYNCJXWSDBIACE-UHFFFAOYSA-N 1 0 371.448 3.341 50 30 FGEARO Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccccc1C[NH+](C)C ZINC000009917370 207289112 /nfs/dbraw/zinc/28/91/12/207289112.db2.gz IPGRAWWCJIAYTB-UHFFFAOYSA-N 1 0 362.433 3.242 50 30 FGEARO C=CC[NH+]1CCC(n2nccc2NC(=O)[C@@H](OC)c2ccccc2)CC1 ZINC000067713722 208100795 /nfs/dbraw/zinc/10/07/95/208100795.db2.gz BFQFLZKWGLZFGI-IBGZPJMESA-N 1 0 354.454 3.032 50 30 FGEARO COc1ccccc1NC(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1 ZINC000040151565 208236559 /nfs/dbraw/zinc/23/65/59/208236559.db2.gz SAJIWKWLEJDNBB-UHFFFAOYSA-N 1 0 352.438 3.163 50 30 FGEARO C[N@@H+]1C[C@@H](c2ccccc2)CC12CCN(C(=O)c1ccc(C#N)nc1)CC2 ZINC000095526068 209075653 /nfs/dbraw/zinc/07/56/53/209075653.db2.gz VAINBAQVNZWYPY-IBGZPJMESA-N 1 0 360.461 3.047 50 30 FGEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccs1 ZINC000008996313 263358032 /nfs/dbraw/zinc/35/80/32/263358032.db2.gz SCXGAKMAGUBUJK-IBOXJLQUSA-N 1 0 374.462 3.105 50 30 FGEARO CC1CC[NH+]([C@@H](CNC(=O)N2CCC(C#N)CC2)c2ccccc2)CC1 ZINC000057994698 493819863 /nfs/dbraw/zinc/81/98/63/493819863.db2.gz FSQABTWUELAAQW-FQEVSTJZSA-N 1 0 354.498 3.405 50 30 FGEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]Cc4ccc(F)cc4)[C@H]3[C@@H]3O[C@]312 ZINC000004028581 493861395 /nfs/dbraw/zinc/86/13/95/493861395.db2.gz LXVOWNYHSOFXRJ-IXXRBUOISA-N 1 0 373.468 3.441 50 30 FGEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2ccc(Br)cc2)cc1 ZINC000005092753 493913342 /nfs/dbraw/zinc/91/33/42/493913342.db2.gz QXGGRGDPBZUSNB-UHFFFAOYSA-N 1 0 363.211 3.000 50 30 FGEARO CCCOc1c(OC)cc(Cl)cc1-c1c(C#N)c(N)nc2c1C[NH2+]CC2 ZINC000072135542 494132116 /nfs/dbraw/zinc/13/21/16/494132116.db2.gz KOULWDVOQXAVCK-UHFFFAOYSA-N 1 0 372.856 3.299 50 30 FGEARO COc1ccc(NC(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1 ZINC000013770025 494295349 /nfs/dbraw/zinc/29/53/49/494295349.db2.gz BPJYREOJCBFXLG-UHFFFAOYSA-O 1 0 362.453 3.345 50 30 FGEARO CC[NH+](CC)CCNc1nc2ccccc2n1N=Cc1ccc([N+](=O)[O-])o1 ZINC000252625293 497313960 /nfs/dbraw/zinc/31/39/60/497313960.db2.gz QGUBUNQFGYYLHG-UHFFFAOYSA-N 1 0 370.413 3.173 50 30 FGEARO CCN(CC)c1ccc(C=[NH+]OCC(=O)N2CCc3ccccc32)cc1 ZINC000254550395 497349775 /nfs/dbraw/zinc/34/97/75/497349775.db2.gz NUESVXTVYSENTR-UHFFFAOYSA-N 1 0 351.450 3.473 50 30 FGEARO C[N@@H+]1CCCC12CCN(CCC(=O)Nc1ccc(C#N)c(Cl)c1)CC2 ZINC000334023712 497850650 /nfs/dbraw/zinc/85/06/50/497850650.db2.gz FQZQZBPHGFQQIQ-UHFFFAOYSA-N 1 0 360.889 3.100 50 30 FGEARO C=CCn1cc(C[NH+]2CCC3(C[C@H](c4ccccc4)C(=O)N3)CC2)c(C)n1 ZINC000426662068 500303493 /nfs/dbraw/zinc/30/34/93/500303493.db2.gz GXMIEJXPVLGHTO-HXUWFJFHSA-N 1 0 364.493 3.016 50 30 FGEARO C=CCCC(=O)N1CCC[C@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000015074326 518691846 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C=CCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000004785417 207048255 /nfs/dbraw/zinc/04/82/55/207048255.db2.gz BMWBXPPWYQHGKI-OMJMQIJPSA-N 1 0 351.453 3.148 50 30 FGEARO N#Cc1ccc(OC[C@H](O)C[NH2+]CC2(N3CCCCC3)CCCCC2)cc1 ZINC000039935256 208214456 /nfs/dbraw/zinc/21/44/56/208214456.db2.gz STXKZTUSPUIUHY-HXUWFJFHSA-N 1 0 371.525 3.076 50 30 FGEARO N#Cc1ccnc(N2CCC([NH2+][C@@H](Cn3ccnc3)c3ccccc3)CC2)c1 ZINC000095509368 132213024 /nfs/dbraw/zinc/21/30/24/132213024.db2.gz RAASFXXUTKVHSR-NRFANRHFSA-N 1 0 372.476 3.150 50 30 FGEARO COc1ccccc1[C@H]1CN(c2ncccc2C#N)[C@H]2[C@@H]1[NH+]1CCC2CC1 ZINC000072148082 494134285 /nfs/dbraw/zinc/13/42/85/494134285.db2.gz OGLXSLHPQFLKKP-HMXCVIKNSA-N 1 0 360.461 3.028 50 30 FGEARO COc1ccccc1[C@@H]1CN(c2ccc(C#N)cn2)[C@H]2[C@@H]1[NH+]1CCC2CC1 ZINC000072167967 494141834 /nfs/dbraw/zinc/14/18/34/494141834.db2.gz PGTAZGWXIHAQOA-VLCRHTCISA-N 1 0 360.461 3.028 50 30 FGEARO CCNC(=S)C(C(=O)c1ccccc1Br)[n+]1ccccc1 ZINC000012655746 494249686 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N#Cc1ccc(C(=O)c2ccc(C[NH+]3CCC4(CC3)OCCO4)cc2)cc1 ZINC000002514722 493810937 /nfs/dbraw/zinc/81/09/37/493810937.db2.gz HFTYBRGEPJPIET-UHFFFAOYSA-N 1 0 362.429 3.128 50 30 FGEARO CC(C)[N@@H+]1CC[C@@H](CNC(=O)c2ccc(COc3ccccc3C#N)o2)C1 ZINC000058210790 493833665 /nfs/dbraw/zinc/83/36/65/493833665.db2.gz RTQJFPWRXMEOQV-INIZCTEOSA-N 1 0 367.449 3.190 50 30 FGEARO COc1ccc([C@@](C#N)(CCC[NH+]2CCN(C)CC2)C(C)C)cc1OC ZINC000034190702 494065786 /nfs/dbraw/zinc/06/57/86/494065786.db2.gz STRRGFDWXWJABX-OAQYLSRUSA-N 1 0 359.514 3.149 50 30 FGEARO CC(C)C[N@H+](CCC#N)CCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000012760551 494255519 /nfs/dbraw/zinc/25/55/19/494255519.db2.gz UQXUHGQYXCMTPM-UHFFFAOYSA-N 1 0 374.529 3.043 50 30 FGEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccco2)cc1 ZINC000018183444 494427808 /nfs/dbraw/zinc/42/78/08/494427808.db2.gz SQMKVMCKBPAFLJ-SFHVURJKSA-N 1 0 368.433 3.118 50 30 FGEARO CC[N@H+](CCOc1ccccc1C#N)Cc1ccc(C(=O)N(C)C)cc1 ZINC000102932242 495173911 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CN(C(=O)/C=C\c1ccc(C#N)cc1)C1CC[NH+](CCc2ccccn2)CC1 ZINC000096315659 210238334 /nfs/dbraw/zinc/23/83/34/210238334.db2.gz UAGLBNRZBITLOA-KTKRTIGZSA-N 1 0 374.488 3.132 50 30 FGEARO C=CC[NH+](CC=C)[C@@H](CNc1ccc2nnc(C(F)(F)F)n2n1)C(C)C ZINC000023078382 210159496 /nfs/dbraw/zinc/15/94/96/210159496.db2.gz GUNMFLIYACCRDW-ZDUSSCGKSA-N 1 0 368.407 3.254 50 30 FGEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]C1CCCC1)C2 ZINC000014733396 210146306 /nfs/dbraw/zinc/14/63/06/210146306.db2.gz JQGPPJMNSAVORK-QGZVFWFLSA-N 1 0 356.514 3.085 50 30 FGEARO C=C(C)C[N@@H+](CC)Cc1cc(I)c(O)c(OC)c1 ZINC000004988072 210105417 /nfs/dbraw/zinc/10/54/17/210105417.db2.gz PDFQWIKHDDFSOM-UHFFFAOYSA-N 1 0 361.223 3.403 50 30 FGEARO CSCC[C@@H](C)[N@H+](C)CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000072290441 210064042 /nfs/dbraw/zinc/06/40/42/210064042.db2.gz GXSDGNXARVJHTR-CQSZACIVSA-N 1 0 372.456 3.247 50 30 FGEARO C[N@@H+](Cc1ccc(C(=O)Nc2ccc(C#N)nc2)cc1)C[C@H]1CCCCO1 ZINC000065375316 221205999 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C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]CCC(C)C)C2 ZINC000014748295 210146940 /nfs/dbraw/zinc/14/69/40/210146940.db2.gz DONSMICPCMOCNG-KRWDZBQOSA-N 1 0 358.530 3.188 50 30 FGEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1ccc(OC)c(C)c1OC)CC2 ZINC000091440758 210070403 /nfs/dbraw/zinc/07/04/03/210070403.db2.gz NWIJSHOIVNZEHO-UHFFFAOYSA-N 1 0 372.509 3.403 50 30 FGEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccco1 ZINC000019883313 211260076 /nfs/dbraw/zinc/26/00/76/211260076.db2.gz GANUJDLPJZTXPS-INIZCTEOSA-N 1 0 374.824 3.073 50 30 FGEARO COc1ccccc1NC(=O)C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2 ZINC000013758906 211057689 /nfs/dbraw/zinc/05/76/89/211057689.db2.gz WGPRCQLCAXAWMW-UHFFFAOYSA-O 1 0 366.416 3.175 50 30 FGEARO C[N@H+]1[C@@H]2CC[C@H]1Cc1nc(N)c(C#N)c(-c3ccnn3-c3ccccc3)c12 ZINC000067473481 221257733 /nfs/dbraw/zinc/25/77/33/221257733.db2.gz AFXHRMQJOFACOM-WMLDXEAASA-N 1 0 356.433 3.080 50 30 FGEARO Cc1ccc2cc(C[NH+]3CCN(c4ccccc4C#N)CC3)c(=O)[nH]c2c1 ZINC000067714283 221275458 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N#Cc1cccc(S(=O)(=O)N[C@H]2CCC[N@@H+](C3CCCCCC3)C2)c1 ZINC000072479142 494182410 /nfs/dbraw/zinc/18/24/10/494182410.db2.gz AMJNJQFQCIXZQK-KRWDZBQOSA-N 1 0 361.511 3.024 50 30 FGEARO C=C(C)CNC(=O)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012304027 494221844 /nfs/dbraw/zinc/22/18/44/494221844.db2.gz QXLBAMOGLGYHJL-UHFFFAOYSA-N 1 0 365.477 3.431 50 30 FGEARO CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC[NH+](CC)CC ZINC000043152558 494271296 /nfs/dbraw/zinc/27/12/96/494271296.db2.gz JHDKZFFAIZKUCU-ZRDIBKRKSA-N 1 0 358.486 3.239 50 30 investigational FGEARO Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000019216319 494437817 /nfs/dbraw/zinc/43/78/17/494437817.db2.gz LSMMYWOABPHMIX-SFHVURJKSA-N 1 0 368.433 3.118 50 30 FGEARO C[N@@H+](Cc1ccc(Cl)s1)C[C@H](O)COc1ccc(CC#N)cc1 ZINC000025866864 494785693 /nfs/dbraw/zinc/78/56/93/494785693.db2.gz BOGCJSNENJRHGS-AWEZNQCLSA-N 1 0 350.871 3.339 50 30 FGEARO COc1ccc([C@@H]2CN(c3nc(C)ccc3C#N)[C@H]3[C@@H]2[NH+]2CCC3CC2)cc1 ZINC000095355204 494962456 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C=C(Cl)Cn1c(=O)c(C[NH2+]C[C@H]2CCCO2)cc2ccc(F)cc21 ZINC000011783662 695602577 /nfs/dbraw/zinc/60/25/77/695602577.db2.gz UTRYYEVQKJTSIH-MRXNPFEDSA-N 1 0 350.821 3.162 50 30 FGEARO C=CC[N@@H+](C[C@@H](O)COC(C)C)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146271 210169955 /nfs/dbraw/zinc/16/99/55/210169955.db2.gz PIIKHZFNCPVZPB-MSOLQXFVSA-N 1 0 366.889 3.107 50 30 FGEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH2+]CC1CCCCC1)C2 ZINC000014531382 210145986 /nfs/dbraw/zinc/14/59/86/210145986.db2.gz AOEFIQDATARMGA-GOSISDBHSA-N 1 0 370.541 3.332 50 30 FGEARO OCCC#Cc1ccc(C[NH2+][C@@H]2CCCc3c2cnn3-c2ccccn2)cc1 ZINC000012308584 210139333 /nfs/dbraw/zinc/13/93/33/210139333.db2.gz UWENXMGTAFAAOT-OAQYLSRUSA-N 1 0 372.472 3.168 50 30 FGEARO N#Cc1ccc(/C=C/C(=O)NC2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000058393550 212008010 /nfs/dbraw/zinc/00/80/10/212008010.db2.gz KNYYTTOHHNGDCV-JXMROGBWSA-N 1 0 363.436 3.491 50 30 FGEARO O=C(Nc1nnc(CC[NH+]2CCCCC2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000001876878 210373501 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C[C@@H]([NH2+][C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O)c1ccc(C(F)F)nc1 ZINC000595047039 507366152 /nfs/dbraw/zinc/36/61/52/507366152.db2.gz OXFJMAFAUKCNBW-FZKQIMNGSA-N 1 0 370.403 3.343 50 30 FGEARO C=C(C)[C@@H]1CC=C(C[NH2+]Cc2cccnc2N2CCN(C(C)=O)CC2)CC1 ZINC000014976305 518644817 /nfs/dbraw/zinc/64/48/17/518644817.db2.gz FKUNIIHUGNARBT-HXUWFJFHSA-N 1 0 368.525 3.142 50 30 FGEARO C=CC[NH2+][C@H]1CCc2c(sc3ncn(Cc4ccc(C)cc4)c(=O)c23)C1 ZINC000299764378 518961463 /nfs/dbraw/zinc/96/14/63/518961463.db2.gz VEEYBCFATSEGBB-INIZCTEOSA-N 1 0 365.502 3.448 50 30 FGEARO N#Cc1cccc(/C=C\C(=O)Nc2cccc(C[NH+]3CCC(O)CC3)c2)c1 ZINC000096055581 210239245 /nfs/dbraw/zinc/23/92/45/210239245.db2.gz KVNVDZQFHOEIQV-FPLPWBNLSA-N 1 0 361.445 3.167 50 30 FGEARO C=CCSc1nnc([C@H]2CCC[N@@H+](Cc3cccc(OC)c3O)C2)n1C ZINC000014960021 210147014 /nfs/dbraw/zinc/14/70/14/210147014.db2.gz HLEROBYWLXHTFZ-HNNXBMFYSA-N 1 0 374.510 3.187 50 30 FGEARO C=CCOc1c(Br)cc(C[NH2+]C[C@@H]2CCCO2)cc1OC ZINC000008470086 210135658 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Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCC(C)(C)[NH+]1CCCCC1 ZINC000052839902 494067144 /nfs/dbraw/zinc/06/71/44/494067144.db2.gz VLUUVEWXOOYAFG-UHFFFAOYSA-N 1 0 354.454 3.245 50 30 FGEARO N#Cc1ncc(N2CCC[N@@H+](Cc3ccc(C(F)(F)F)cc3)CC2)cn1 ZINC000075105845 494691519 /nfs/dbraw/zinc/69/15/19/494691519.db2.gz XJHOYJWXNBYHPQ-UHFFFAOYSA-N 1 0 361.371 3.079 50 30 FGEARO C[N@@H+](Cc1ccc(Cl)s1)C[C@@H](O)COc1ccc(CC#N)cc1 ZINC000025866859 494785640 /nfs/dbraw/zinc/78/56/40/494785640.db2.gz BOGCJSNENJRHGS-CQSZACIVSA-N 1 0 350.871 3.339 50 30 FGEARO C[NH+](C)CC#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@H](O)CC[C@@H]4[C@@H]3CC[C@@]21C ZINC000253595358 497343910 /nfs/dbraw/zinc/34/39/10/497343910.db2.gz CKHSOFXTVRKHKX-WDVPHTIESA-N 1 0 357.538 3.216 50 30 FGEARO C[NH+](C)Cc1ccoc1C(=O)NC1CCN(C(=O)c2ccccc2F)CC1 ZINC000328590140 498868633 /nfs/dbraw/zinc/86/86/33/498868633.db2.gz NQNGFJPLTRSSRI-UHFFFAOYSA-N 1 0 373.428 3.090 50 30 FGEARO C=C(C)COc1cccc(NC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)c1 ZINC000118817092 518621367 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3.175 50 30 FGEARO Cc1ccc(NC(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1 ZINC000013759318 211058294 /nfs/dbraw/zinc/05/82/94/211058294.db2.gz OQINKTBWYFHMRK-UHFFFAOYSA-O 1 0 350.417 3.475 50 30 FGEARO C[N@H+]1[C@@H]2CC[C@H]1Cc1nc(N)c(C#N)c(-c3cccc(Cn4cccn4)c3)c12 ZINC000067852289 221295190 /nfs/dbraw/zinc/29/51/90/221295190.db2.gz NPFYFQOPNCIXLV-QFBILLFUSA-N 1 0 370.460 3.139 50 30 FGEARO N#Cc1ccc(NC(=O)NC[C@@H]2CCC[N@H+](Cc3ccco3)C2)c(F)c1 ZINC000097743511 222210149 /nfs/dbraw/zinc/21/01/49/222210149.db2.gz NLCWPVCBAFXTAG-HNNXBMFYSA-N 1 0 356.401 3.324 50 30 FGEARO N#Cc1ccccc1C(=O)c1cccc(C[NH+]2CCC3(CC2)OCCO3)c1 ZINC000002515220 493811437 /nfs/dbraw/zinc/81/14/37/493811437.db2.gz AHVODIBTTMXIJJ-UHFFFAOYSA-N 1 0 362.429 3.128 50 30 FGEARO C=CCSc1ccccc1N1CC[NH+](CCCCCOC(N)=O)CC1 ZINC000096026628 494997254 /nfs/dbraw/zinc/99/72/54/494997254.db2.gz FXHBXXHHAMIGKZ-UHFFFAOYSA-N 1 0 363.527 3.352 50 30 FGEARO N#Cc1ccc(/C=C\C(=O)NC2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000096401815 495011324 /nfs/dbraw/zinc/01/13/24/495011324.db2.gz KNYYTTOHHNGDCV-YFHOEESVSA-N 1 0 363.436 3.491 50 30 FGEARO C=CC[N@@H+](C[C@@H](O)COC(C)C)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000245328754 497378315 /nfs/dbraw/zinc/37/83/15/497378315.db2.gz PIIKHZFNCPVZPB-QZTJIDSGSA-N 1 0 366.889 3.107 50 30 FGEARO C=CCSc1nnc([C@@H]2CCC[N@@H+](Cc3ccc(O)c(OC)c3)C2)n1C ZINC000299801107 519091704 /nfs/dbraw/zinc/09/17/04/519091704.db2.gz XYENKTJBOLUKCR-OAHLLOKOSA-N 1 0 374.510 3.187 50 30 FGEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1 ZINC000102883726 524054144 /nfs/dbraw/zinc/05/41/44/524054144.db2.gz ZCALUWHATVXIOS-HVESIFNPSA-N 1 0 370.474 3.122 50 30 FGEARO Cc1c(CCO)sc[n+]1CC(=O)OCCC12CC3CC(CC(C3)C1)C2 ZINC000005603480 525702540 /nfs/dbraw/zinc/70/25/40/525702540.db2.gz XQSZWVWBICKMOJ-UHFFFAOYSA-N 1 0 364.531 3.029 50 30 FGEARO CC1(C)C(c2ccc(Br)cc2)[N+](=O)[C@@]2(CCCCC2=O)N1O ZINC000002957895 219478028 /nfs/dbraw/zinc/47/80/28/219478028.db2.gz ZLBZBAUBLPJZRI-INIZCTEOSA-N 1 0 367.243 3.071 50 30 FGEARO N#Cc1ccc(OCC(=O)NC[C@H]2CCC[N@H+](Cc3cccs3)C2)cc1 ZINC000058193294 221104979 /nfs/dbraw/zinc/10/49/79/221104979.db2.gz SWTMCHZNRCJUAC-QGZVFWFLSA-N 1 0 369.490 3.027 50 30 FGEARO CC1CC[NH+]([C@H](CNC(=O)N2CCC(C#N)CC2)c2ccccc2)CC1 ZINC000057994700 221096616 /nfs/dbraw/zinc/09/66/16/221096616.db2.gz FSQABTWUELAAQW-HXUWFJFHSA-N 1 0 354.498 3.405 50 30 FGEARO C=CC[N@@H+](C[C@H](O)COC(C)C)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104983001 222364455 /nfs/dbraw/zinc/36/44/55/222364455.db2.gz PIIKHZFNCPVZPB-ZWKOTPCHSA-N 1 0 366.889 3.107 50 30 FGEARO O=C(C[n+]1cccc(/C=N/O)c1)N(Cc1ccccc1)Cc1ccccc1 ZINC000100478282 263435836 /nfs/dbraw/zinc/43/58/36/263435836.db2.gz OINOSRIWMNFNIN-OEAKJJBVSA-O 1 0 360.437 3.011 50 30 FGEARO N#Cc1ccc(C(=O)Nc2nc3ccccc3n2CC[NH+]2CCCCC2)cc1 ZINC000028305451 493785249 /nfs/dbraw/zinc/78/52/49/493785249.db2.gz SXWORSYLVBCEQV-UHFFFAOYSA-N 1 0 373.460 3.068 50 30 FGEARO Cc1ccccc1NC(=O)[C@@H]1c2cccc[n+]2CC(=O)N1c1ccccc1C ZINC000004961935 493903904 /nfs/dbraw/zinc/90/39/04/493903904.db2.gz NPOVHSFYVSIYON-QFIPXVFZSA-O 1 0 372.448 3.318 50 30 FGEARO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)CCCOc1ccc(Cl)cc1 ZINC000052450963 494027241 /nfs/dbraw/zinc/02/72/41/494027241.db2.gz PADYJNPCTBSYNK-GOSISDBHSA-N 1 0 351.878 3.095 50 30 FGEARO Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@@H](c1ccccc1)[NH+](C)C ZINC000008775989 494104265 /nfs/dbraw/zinc/10/42/65/494104265.db2.gz ZFRBMUJBESETIT-SFHVURJKSA-N 1 0 362.433 3.283 50 30 FGEARO COc1ccc([C@@H]2CN(c3ccc(C#N)cn3)[C@H]3[C@@H]2[NH+]2CCC3CC2)cc1 ZINC000072125704 494129282 /nfs/dbraw/zinc/12/92/82/494129282.db2.gz UOGHNNQUKOAFEJ-KSEOMHKRSA-N 1 0 360.461 3.028 50 30 FGEARO N#Cc1ccc(N2C[C@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CC[NH+]3CC2)nc1 ZINC000072149968 494134763 /nfs/dbraw/zinc/13/47/63/494134763.db2.gz KXYDNMJLYZENBK-MAODMQOUSA-N 1 0 366.415 3.298 50 30 FGEARO N#Cc1cccc(N2C[C@H](c3cc(F)cc(F)c3)[C@@H]3[C@H]2C2CC[NH+]3CC2)n1 ZINC000072174255 494144114 /nfs/dbraw/zinc/14/41/14/494144114.db2.gz ODXVAJNIPYGQSU-HMXCVIKNSA-N 1 0 366.415 3.298 50 30 FGEARO C#CC[NH+]1CCC(C(=O)Nc2nnc([C@@H](CC)c3ccccc3)s2)CC1 ZINC000072270331 494146314 /nfs/dbraw/zinc/14/63/14/494146314.db2.gz WSFSFPGMSKYPCT-KRWDZBQOSA-N 1 0 368.506 3.364 50 30 FGEARO C#Cc1cccc(NC(=S)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000072282633 494147687 /nfs/dbraw/zinc/14/76/87/494147687.db2.gz CDRSXLVRKABVPK-UHFFFAOYSA-N 1 0 374.513 3.444 50 30 FGEARO Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019209024 494438375 /nfs/dbraw/zinc/43/83/75/494438375.db2.gz WFSHPMXCYLQGOZ-LJQANCHMSA-N 1 0 364.445 3.135 50 30 FGEARO N#Cc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1C[N@@H+](C1Cc3ccccc3C1)C2 ZINC000091289356 494578214 /nfs/dbraw/zinc/57/82/14/494578214.db2.gz FRDKLEIGNNYTCF-LAUBAEHRSA-N 1 0 371.484 3.262 50 30 FGEARO C=CCN1CC[C@]2(CN(Cc3cc4ccccc4o3)CC[N@H+]2C)CCC1=O ZINC000091547252 494615285 /nfs/dbraw/zinc/61/52/85/494615285.db2.gz JXGFWVNBINZZLS-QFIPXVFZSA-N 1 0 367.493 3.118 50 30 FGEARO N#Cc1cccc(/C=C\C(=O)NC2CC[NH+](Cc3ccc(F)cc3)CC2)c1 ZINC000096401816 495011157 /nfs/dbraw/zinc/01/11/57/495011157.db2.gz PQQQHRNRASFFHK-TWGQIWQCSA-N 1 0 363.436 3.491 50 30 FGEARO CN(C[C@H]1CC[N@H+](Cc2ccccc2)C1)C(=O)NCc1ccc(C#N)cc1 ZINC000175154424 496269020 /nfs/dbraw/zinc/26/90/20/496269020.db2.gz QOBLCLBXKKMWNU-OAQYLSRUSA-N 1 0 362.477 3.222 50 30 FGEARO N#Cc1ccc(NC(=O)CC[NH+]2CCC([C@@H]3CCCO3)CC2)cc1Cl ZINC000189162358 497028997 /nfs/dbraw/zinc/02/89/97/497028997.db2.gz QLFVZXAREYTLCQ-SFHVURJKSA-N 1 0 361.873 3.431 50 30 FGEARO CC(=NNC(=S)NC[C@H]1CCCO1)c1ccc(N2CCCCCC2)cc1 ZINC000254900752 497352665 /nfs/dbraw/zinc/35/26/65/497352665.db2.gz CTSXLQXFVOBFEB-LJQANCHMSA-N 1 0 374.554 3.434 50 30 FGEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1cccc(Br)c1 ZINC000328579907 498868170 /nfs/dbraw/zinc/86/81/70/498868170.db2.gz NFFCOYYDTYCKDM-PEZBUJJGSA-N 1 0 360.256 3.156 50 30 FGEARO CCCCCCCCCCCCNC(=O)C[n+]1cccc(C(=O)NC)c1 ZINC000100857773 520009719 /nfs/dbraw/zinc/00/97/19/520009719.db2.gz VGWJLZDJWFDWON-UHFFFAOYSA-O 1 0 362.538 3.371 50 30 FGEARO CCOc1ccc(NC(=O)NCCC[NH+]2Cc3ccccc3C2)cc1C#N ZINC000096162552 521093961 /nfs/dbraw/zinc/09/39/61/521093961.db2.gz JDCQGKQUXUWVKB-UHFFFAOYSA-N 1 0 364.449 3.484 50 30 FGEARO O=C(C[N+]1(CC#Cc2ccccc2)CCOCC1)c1ccc(Cl)cc1 ZINC000004349188 219568955 /nfs/dbraw/zinc/56/89/55/219568955.db2.gz GHIVHFZSJHEBBI-UHFFFAOYSA-N 1 0 354.857 3.421 50 30 FGEARO Cc1ccccc1N1CCC([NH+]2CCN(c3ccc(C#N)cn3)CC2)CC1 ZINC000065490215 221225519 /nfs/dbraw/zinc/22/55/19/221225519.db2.gz BMNSNRDRTDPIFQ-UHFFFAOYSA-N 1 0 361.493 3.053 50 30 FGEARO N#Cc1c(N)nc2c(c1-c1ccccc1OC(F)(F)F)[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000071746706 221357911 /nfs/dbraw/zinc/35/79/11/221357911.db2.gz SQPPVMGMZLRMAE-JOYOIKCWSA-N 1 0 360.339 3.450 50 30 FGEARO Cc1ccccc1N1CC[NH+]([C@@H]2CCCN(c3ncccc3C#N)C2)CC1 ZINC000072147135 136142671 /nfs/dbraw/zinc/14/26/71/136142671.db2.gz BJMIHGWNTKYARN-HXUWFJFHSA-N 1 0 361.493 3.053 50 30 FGEARO C=CCc1ccc(OCCC[NH+]2CCC(C(=O)OCC)CC2)c(OC)c1 ZINC000006702098 263346464 /nfs/dbraw/zinc/34/64/64/263346464.db2.gz OBLNIYPHGTZSNM-UHFFFAOYSA-N 1 0 361.482 3.468 50 30 FGEARO [NH2+]=C(NC[C@H]1CCCO1)SCc1cc(=O)oc2cc3c(cc12)CCC3 ZINC000019672819 263375559 /nfs/dbraw/zinc/37/55/59/263375559.db2.gz XOPGRDRFQZLHKA-OAHLLOKOSA-N 1 0 358.463 3.009 50 30 FGEARO COc1c2c(cc3c1[C@@H](C(=O)Nc1cccc(C)c1)[N+](C)(C)CC3)OCO2 ZINC000001825799 493799240 /nfs/dbraw/zinc/79/92/40/493799240.db2.gz NBTKCXGKZIRSIK-SFHVURJKSA-O 1 0 369.441 3.045 50 30 FGEARO C=CCSCC(=O)N1C[C@@H](c2ccc(OC)cc2)[C@@H]2[C@H]1C1CC[NH+]2CC1 ZINC000095372881 494967905 /nfs/dbraw/zinc/96/79/05/494967905.db2.gz UQALMTYAHCCLDQ-CEWLAPEOSA-N 1 0 372.534 3.003 50 30 FGEARO C[C@H]1CN(C(=O)c2ncc(C#N)cc2Cl)CC[N@H+](Cc2ccccc2)C1 ZINC000574852622 505869114 /nfs/dbraw/zinc/86/91/14/505869114.db2.gz OYWKYCOARKCMSA-OAHLLOKOSA-N 1 0 368.868 3.201 50 30 FGEARO C=CC[N@H+]1CC[C@H](CNC(=O)c2cccc(-c3cccc(CO)c3)c2)C1 ZINC000426707553 500309256 /nfs/dbraw/zinc/30/92/56/500309256.db2.gz YAEKHOUJJMXVRW-GOSISDBHSA-N 1 0 350.462 3.084 50 30 FGEARO C=CC[N@@H+]1CCC[C@H]1C(=O)N1CCC(c2n[nH]cc2-c2ccccc2)CC1 ZINC000067895870 518860305 /nfs/dbraw/zinc/86/03/05/518860305.db2.gz BUDJBLQWTVFXJX-FQEVSTJZSA-N 1 0 364.493 3.433 50 30 FGEARO C=CC[NH2+][C@@H]1CCc2c(sc3ncn(Cc4ccc(C)cc4)c(=O)c23)C1 ZINC000299764380 518959044 /nfs/dbraw/zinc/95/90/44/518959044.db2.gz VEEYBCFATSEGBB-MRXNPFEDSA-N 1 0 365.502 3.448 50 30 FGEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccco1 ZINC000006785202 520653145 /nfs/dbraw/zinc/65/31/45/520653145.db2.gz ZPNWIFBOYGYYQL-IBOXJLQUSA-N 1 0 374.462 3.105 50 30 FGEARO COc1ccc(-c2cc[n+](CC(=O)Nc3ccccc3C)cn2)cc1OC ZINC000019800361 523127146 /nfs/dbraw/zinc/12/71/46/523127146.db2.gz MNMVDDAIPBFUBH-UHFFFAOYSA-O 1 0 364.425 3.000 50 30 FGEARO C[C@@H]([NH2+]CC(=O)Nc1c(C#N)cnn1-c1ccccc1)c1cccc(F)c1 ZINC000058215843 221108585 /nfs/dbraw/zinc/10/85/85/221108585.db2.gz PMKYFJKESORTRT-CQSZACIVSA-N 1 0 363.396 3.172 50 30 FGEARO C[NH+](C)Cc1csc(-c2cc(-c3ccc(CO)o3)c(C#N)c(N)n2)c1 ZINC000071753049 221364072 /nfs/dbraw/zinc/36/40/72/221364072.db2.gz YAEYXNZZUYNIBI-UHFFFAOYSA-N 1 0 354.435 3.078 50 30 FGEARO CCCC[N@H+](C)CC(=O)Nc1c(C#N)c2c(n1C[C@H]1CCCO1)CCCC2 ZINC000071844460 221382765 /nfs/dbraw/zinc/38/27/65/221382765.db2.gz OTKIRTXASDXEGK-MRXNPFEDSA-N 1 0 372.513 3.088 50 30 FGEARO C[N@@H+]1Cc2ccccc2C[C@H]1Cn1ccnc1-c1ccc(C#CCO)s1 ZINC000071768109 221372618 /nfs/dbraw/zinc/37/26/18/221372618.db2.gz CTDOJUFDKYEORS-SFHVURJKSA-N 1 0 363.486 3.012 50 30 FGEARO C=CCn1c(N)[n+](CC(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000004706726 493888553 /nfs/dbraw/zinc/88/85/53/493888553.db2.gz IBJMSIFERLNANW-UHFFFAOYSA-O 1 0 371.258 3.342 50 30 FGEARO COc1ccc(CC(=[NH2+])NOC(=O)COc2cccc3ccccc32)cc1 ZINC000005044352 493909740 /nfs/dbraw/zinc/90/97/40/493909740.db2.gz BHZIAXOFOPPBRV-UHFFFAOYSA-N 1 0 364.401 3.285 50 30 FGEARO N#Cc1cccc(C(=O)N2C[C@H]3CC[C@@H]2C[N@@H+](C2Cc4ccccc4C2)C3)c1 ZINC000092021584 494758283 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CC[N@@H+]1CCC[C@@H]1CN(Cc1ccncc1)C(=O)Nc1ccc(C#N)cc1 ZINC000048280096 221005339 /nfs/dbraw/zinc/00/53/39/221005339.db2.gz IGWNZOLQTXUXAE-HXUWFJFHSA-N 1 0 363.465 3.472 50 30 FGEARO C=CCc1cc(C[NH+]2CCC(Cc3nncn3C)CC2)cc(OC)c1OC ZINC000055098891 221058711 /nfs/dbraw/zinc/05/87/11/221058711.db2.gz IZMWXWGAEKZJKS-UHFFFAOYSA-N 1 0 370.497 3.016 50 30 FGEARO N#Cc1ccc(OCC(=O)NC[C@@H]2CCC[N@H+](Cc3cccs3)C2)cc1 ZINC000058193295 221105262 /nfs/dbraw/zinc/10/52/62/221105262.db2.gz SWTMCHZNRCJUAC-KRWDZBQOSA-N 1 0 369.490 3.027 50 30 FGEARO OCC#Cc1csc(-c2nccn2C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c1 ZINC000067850094 221293249 /nfs/dbraw/zinc/29/32/49/221293249.db2.gz PLJFOXYBVXBWHM-ZWKOTPCHSA-N 1 0 355.507 3.220 50 30 FGEARO Cc1ccccc1N1CC[NH+]([C@H]2CCCN(c3ncccc3C#N)C2)CC1 ZINC000072147136 136142673 /nfs/dbraw/zinc/14/26/73/136142673.db2.gz BJMIHGWNTKYARN-FQEVSTJZSA-N 1 0 361.493 3.053 50 30 FGEARO [NH2+]=C(NC[C@@H]1CCCO1)SCc1cc(=O)oc2cc3c(cc12)CCC3 ZINC000019672817 263375505 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CCOc1ccc(NC(=O)N2CCC([NH+]3CCSCC3)CC2)cc1C#N ZINC000096165478 222064565 /nfs/dbraw/zinc/06/45/65/222064565.db2.gz GFTFIKKFCFJCCZ-UHFFFAOYSA-N 1 0 374.510 3.002 50 30 FGEARO [NH2+]=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000100313871 222241312 /nfs/dbraw/zinc/24/13/12/222241312.db2.gz DLGXRFXEWKRNRG-CQSZACIVSA-N 1 0 359.838 3.352 50 30 FGEARO CC1(C)CC(NC=C2C(=O)CC(c3ccccc3)CC2=O)CC(C)(C)[NH2+]1 ZINC000100710698 222250048 /nfs/dbraw/zinc/25/00/48/222250048.db2.gz MGTDNSRIGMPLBX-UHFFFAOYSA-N 1 0 354.494 3.485 50 30 FGEARO O=C(C[n+]1cc(Br)cc2ccccc21)c1ccc(O)c(O)c1 ZINC000001669608 493798074 /nfs/dbraw/zinc/79/80/74/493798074.db2.gz RKDIGLLGBDXGQU-UHFFFAOYSA-O 1 0 359.199 3.184 50 30 FGEARO C=CCOc1c(Br)cc(CNCCC[NH+](C)C)cc1OC ZINC000008373825 494087535 /nfs/dbraw/zinc/08/75/35/494087535.db2.gz PSAKMJCXYAFTAA-UHFFFAOYSA-N 1 0 357.292 3.064 50 30 FGEARO Cn1cc(-c2cc(-c3cc(C[NH+]4CCCC4)cs3)nc(N)c2C#N)cn1 ZINC000071767946 494100075 /nfs/dbraw/zinc/10/00/75/494100075.db2.gz 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C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccs1 ZINC000005799827 524054047 /nfs/dbraw/zinc/05/40/47/524054047.db2.gz LBCSFZRBWBXZHZ-GROYHEBESA-N 1 0 370.474 3.122 50 30 FGEARO COc1ccc(C[NH2+][C@@H]2c3ccccc3C[C@@H]2O)cc1OCCCC#N ZINC000051188065 524087621 /nfs/dbraw/zinc/08/76/21/524087621.db2.gz CHWPDVJGPDIEFB-GHTZIAJQSA-N 1 0 352.434 3.126 50 30 FGEARO COc1ccc([C@H](C[NH2+]Cc2ccc(N(C)CCC#N)cc2)N(C)C)cc1 ZINC000022799105 525360637 /nfs/dbraw/zinc/36/06/37/525360637.db2.gz KRISOHOVDKFLKX-QFIPXVFZSA-N 1 0 366.509 3.438 50 30 FGEARO C[C@H](c1ccccc1)[N@@H+]1CC[C@@H](NC(=O)N2CCc3ccc(O)cc3C2)C1 ZINC000328796468 571177905 /nfs/dbraw/zinc/17/79/05/571177905.db2.gz DDOVIKPALXXAQA-OXQOHEQNSA-N 1 0 365.477 3.500 50 30 FGEARO C=CCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000004785415 204162949 /nfs/dbraw/zinc/16/29/49/204162949.db2.gz BMWBXPPWYQHGKI-NWRYFCBHSA-N 1 0 351.453 3.148 50 30 FGEARO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[N@H+](C)[C@@H](C)c1ccc(-n2cncn2)cc1 ZINC000008763038 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COc1c2c(cc3c1[C@@H](C#CCOc1ccccc1)[N+](C)(C)CC3)OCO2 ZINC000008879459 206218708 /nfs/dbraw/zinc/21/87/08/206218708.db2.gz YKUYFIJUZLOUPA-GOSISDBHSA-N 1 0 366.437 3.180 50 30 FGEARO C=C(C)CN(CC)C(=O)C1CC[NH+](Cc2cc(OC)ccc2OC)CC1 ZINC000004725527 263336464 /nfs/dbraw/zinc/33/64/64/263336464.db2.gz CVEAYYUBPHFQKU-UHFFFAOYSA-N 1 0 360.498 3.340 50 30 FGEARO COc1ccc(CC(=[NH2+])NOC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC ZINC000004723506 263336532 /nfs/dbraw/zinc/33/65/32/263336532.db2.gz BKFWJBWWROLWQC-UHFFFAOYSA-N 1 0 372.465 3.278 50 30 FGEARO N#Cc1c(N)nc2c(c1-c1ccc(CO)o1)[C@H]1CC[C@@H](C2)[N@@H+]1C1CCCC1 ZINC000071721345 494095878 /nfs/dbraw/zinc/09/58/78/494095878.db2.gz OLCSSIMLKLSHIR-SUMWQHHRSA-N 1 0 364.449 3.292 50 30 FGEARO N#Cc1c(N)nc2c(c1-c1cc(C[NH+]3CCCCC3)cs1)COCC2 ZINC000071752240 494098010 /nfs/dbraw/zinc/09/80/10/494098010.db2.gz MZQHAPUTNDAVKG-UHFFFAOYSA-N 1 0 354.479 3.323 50 30 FGEARO Cc1ccc(SCc2cc(=O)[nH]c(NC(=[NH2+])Nc3ccccc3)n2)cc1 ZINC000009244964 494118825 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CC(C)c1nccn1CCC(=O)Nc1cccc(C[N@@H+]2CC[C@H](O)C2)c1 ZINC000328596297 519879441 /nfs/dbraw/zinc/87/94/41/519879441.db2.gz DDTMUAJFJSBABB-SFHVURJKSA-N 1 0 356.470 3.251 50 30 FGEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccco2)c1 ZINC000008468010 526257899 /nfs/dbraw/zinc/25/78/99/526257899.db2.gz MHBAXUMNOUMEGG-SFHVURJKSA-N 1 0 368.433 3.036 50 30 FGEARO Fc1ccc(N2CC[NH+](C[C@@H](S)COCc3ccccc3)CC2)cc1 ZINC000055464300 526352276 /nfs/dbraw/zinc/35/22/76/526352276.db2.gz AYVBHPKQWXMMNF-HXUWFJFHSA-N 1 0 360.498 3.463 50 30 FGEARO N#CC1(C(=O)NC[C@@H](c2ccccc2)[NH+]2CCCCCC2)CCOCC1 ZINC000299756834 526432863 /nfs/dbraw/zinc/43/28/63/526432863.db2.gz GJNBBFSNQZKWMB-IBGZPJMESA-N 1 0 355.482 3.040 50 30 FGEARO C=CCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1cccc([N+](=O)[O-])c1 ZINC000001811044 204021202 /nfs/dbraw/zinc/02/12/02/204021202.db2.gz CJMKVOORYRSKTA-NWRYFCBHSA-N 1 0 351.453 3.148 50 30 FGEARO O=C(C[n+]1ccccc1Br)c1ccc(Br)cc1 ZINC000003130715 204079665 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FGEARO Cc1[nH]c2ccc(C#N)cc2c1CCNC(=O)CC[C@@H]1CCC[N@@H+](C)C1 ZINC000095381130 494970437 /nfs/dbraw/zinc/97/04/37/494970437.db2.gz PLKAAHVASIUMIH-INIZCTEOSA-N 1 0 352.482 3.129 50 30 FGEARO N#Cc1ccc(NC(=O)NCC2([NH+]3CCOCC3)CCCCCC2)c(F)c1 ZINC000096137066 495003824 /nfs/dbraw/zinc/00/38/24/495003824.db2.gz QUKPMWJQUQCXTJ-UHFFFAOYSA-N 1 0 374.460 3.244 50 30 FGEARO CCOCC[N@@H+]1CCN(C(=O)Nc2ccc(C#N)c(Cl)c2)C[C@@H]1CC ZINC000097164624 495026885 /nfs/dbraw/zinc/02/68/85/495026885.db2.gz SPBLTVBTLICVPR-INIZCTEOSA-N 1 0 364.877 3.176 50 30 FGEARO CCCCCCCC(=O)O[C@@H](CN1CCCC1=O)C[NH+]1CCCCC1 ZINC000017577599 519966880 /nfs/dbraw/zinc/96/68/80/519966880.db2.gz OJKNXBCEXVIJGN-GOSISDBHSA-N 1 0 352.519 3.367 50 30 FGEARO S[C@@H](COCc1ccccc1)C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000019790671 526388621 /nfs/dbraw/zinc/38/86/21/526388621.db2.gz CTQGNRHHJNRIOL-OAQYLSRUSA-N 1 0 356.535 3.319 50 30 FGEARO Cc1cn2cnc(/[NH+]=C(/Nc3ccccc3)NC3CCCCC3)c2c(=O)[nH]1 ZINC000013284110 205094301 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FGEARO C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH+](Cc3ccccc3C)CC2)C1=O ZINC000012000909 263369013 /nfs/dbraw/zinc/36/90/13/263369013.db2.gz HBPNSGIDJGMJMB-QFIPXVFZSA-N 1 0 369.509 3.484 50 30 FGEARO Oc1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)c(O)c1 ZINC000019773260 263376309 /nfs/dbraw/zinc/37/63/09/263376309.db2.gz LMVHSTASFMGUGO-HZHRSRAPSA-N 1 0 361.445 3.403 50 30 FGEARO CN(Cc1ccc(C#N)cc1)C(=O)NC1CC[NH+](CC2CCCC2)CC1 ZINC000058203258 493833165 /nfs/dbraw/zinc/83/31/65/493833165.db2.gz VTSHCNHGYJSNSS-UHFFFAOYSA-N 1 0 354.498 3.354 50 30 FGEARO CCC[N@H+](CC(=O)NC(=O)Nc1ccccc1)Cc1ccc(C#N)cc1 ZINC000052825757 494065561 /nfs/dbraw/zinc/06/55/61/494065561.db2.gz LXGRJQJOFDUFHE-UHFFFAOYSA-N 1 0 350.422 3.119 50 30 FGEARO C=CCn1cc(C[N@@H+]2CCC[C@@H](c3nc(-c4cccnc4)no3)C2)c(C)n1 ZINC000055153405 494307197 /nfs/dbraw/zinc/30/71/97/494307197.db2.gz LFSNBPMFJYECOK-QGZVFWFLSA-N 1 0 364.453 3.202 50 30 FGEARO Cc1ccccc1NC(=O)C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2 ZINC000016956847 494404071 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FGEARO C=CCn1c(SC[C@H]2CCCC[N@H+]2C(C)C)nnc1-c1cnccn1 ZINC000240551635 519237289 /nfs/dbraw/zinc/23/72/89/519237289.db2.gz GVANBNQMCQWBSH-OAHLLOKOSA-N 1 0 358.515 3.276 50 30 FGEARO CCCCn1c(N)[n+](CC(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000003121455 521363347 /nfs/dbraw/zinc/36/33/47/521363347.db2.gz YVQXLGUDFPFAFC-UHFFFAOYSA-O 1 0 368.457 3.211 50 30 FGEARO N#Cc1cccc(C(=O)N2C[C@H]3CC[C@@H]2C[N@H+](Cc2ccc(F)cc2)C3)c1 ZINC000095358321 209026464 /nfs/dbraw/zinc/02/64/64/209026464.db2.gz ITFJGDKBKOYPFD-GHTZIAJQSA-N 1 0 363.436 3.434 50 30 FGEARO CC(C)[NH+]1CCN(c2ccc(CNC(=O)c3cccc(C#N)c3)cc2)CC1 ZINC000064756237 136133711 /nfs/dbraw/zinc/13/37/11/136133711.db2.gz RLHJUNLRTPYMHQ-UHFFFAOYSA-N 1 0 362.477 3.019 50 30 FGEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccs1 ZINC000019582280 263374747 /nfs/dbraw/zinc/37/47/47/263374747.db2.gz AYIWERIBWSDEPI-KRWDZBQOSA-N 1 0 370.474 3.278 50 30 FGEARO O=C(C[n+]1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Cl)cc1 ZINC000002252156 493804671 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N#CCOc1ccc(NC(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000024689609 526474284 /nfs/dbraw/zinc/47/42/84/526474284.db2.gz SJUGCNZSBQYFDM-UHFFFAOYSA-N 1 0 364.449 3.375 50 30 FGEARO N#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2C[N@H+](CCCc2ccccc2)C3)cn1 ZINC000091425384 526594266 /nfs/dbraw/zinc/59/42/66/526594266.db2.gz IQOKSIGYDHAJKF-SIKLNZKXSA-N 1 0 374.488 3.122 50 30 FGEARO O=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)c1cccc([N+](=O)[O-])c1 ZINC000005714026 527193930 /nfs/dbraw/zinc/19/39/30/527193930.db2.gz XCZBQPKJAHLTSD-UHFFFAOYSA-N 1 0 354.773 3.481 50 30 FGEARO OCC#Cc1csc(C[N@@H+](Cc2ccc(F)cc2)C[C@H]2CCCO2)c1 ZINC000055060780 527521101 /nfs/dbraw/zinc/52/11/01/527521101.db2.gz CEHGPQWPFGRKBI-LJQANCHMSA-N 1 0 359.466 3.412 50 30 FGEARO C=CCn1c(SCc2noc(C3CCCC3)n2)nnc1C1CC[NH2+]CC1 ZINC000426406034 571221022 /nfs/dbraw/zinc/22/10/22/571221022.db2.gz FAAIUMXFOXIVMB-UHFFFAOYSA-N 1 0 374.514 3.264 50 30 FGEARO CCC[N@@H+]1CCCN(C(=O)c2cccc(-c3cc(C#N)ccc3O)c2)CC1 ZINC000426361747 571321978 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CC[C@@H](C)NC(=[NH2+])NCc1cccc(C(=O)NCc2ccc(C)cc2)c1 ZINC000058369736 493846864 /nfs/dbraw/zinc/84/68/64/493846864.db2.gz JOIXDZQGPGFTNV-MRXNPFEDSA-N 1 0 352.482 3.128 50 30 FGEARO Cc1cccc(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2ccccc2)c1 ZINC000004961942 493903404 /nfs/dbraw/zinc/90/34/04/493903404.db2.gz UTAKYQWRXRQYJA-OAQYLSRUSA-O 1 0 358.421 3.009 50 30 FGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+](C)C4CCN(C)CC4)[C@H]3C[C@H]12 ZINC000012659742 494249395 /nfs/dbraw/zinc/24/93/95/494249395.db2.gz WNMJQUYXUIYGDN-AIYVTKCESA-N 1 0 360.542 3.327 50 30 FGEARO C=C(C)CNC(=O)[C@H]1CCC[N@@H+](C2CCN(Cc3ccccc3)CC2)C1 ZINC000019224086 494437632 /nfs/dbraw/zinc/43/76/32/494437632.db2.gz OARSGNIKNHAVNN-FQEVSTJZSA-N 1 0 355.526 3.055 50 30 FGEARO C=CCNC(=O)[C@H](C)[NH2+][C@@H](C)c1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000056207186 494471321 /nfs/dbraw/zinc/47/13/21/494471321.db2.gz XAIOAQYPYHCPNR-GJZGRUSLSA-N 1 0 369.440 3.419 50 30 FGEARO C=CCOC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1cccc(OC)c1OC ZINC000036103657 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FGEARO COCCN(C(=S)Nc1ccc(OC)cc1)C1CC[NH+](C(C)C)CC1 ZINC000008683044 207240978 /nfs/dbraw/zinc/24/09/78/207240978.db2.gz DHSBVOVFZDJYBV-UHFFFAOYSA-N 1 0 365.543 3.434 50 30 FGEARO Cc1cc(C)c(C#N)c(N2CCC[C@H](c3nccn3CCC[NH+](C)C)C2)n1 ZINC000095366754 132208472 /nfs/dbraw/zinc/20/84/72/132208472.db2.gz BZUVVSHPXUUFGW-SFHVURJKSA-N 1 0 366.513 3.102 50 30 FGEARO CCSC(NCCc1c[nH]c2ccc(OC)cc12)=[NH+]Cc1ccccc1 ZINC000004716012 263336803 /nfs/dbraw/zinc/33/68/03/263336803.db2.gz MVCNUKUBBVODJR-UHFFFAOYSA-N 1 0 368.526 3.288 50 30 FGEARO C=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccc(C)cc2)CC1 ZINC000023212014 263386665 /nfs/dbraw/zinc/38/66/65/263386665.db2.gz BEYGANIWMHXXHZ-JOCHJYFZSA-N 1 0 366.505 3.285 50 30 FGEARO N#Cc1cc(F)cc(C(=O)N2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)c1 ZINC000072149959 494135007 /nfs/dbraw/zinc/13/50/07/494135007.db2.gz QIDDSRPYLGEBEQ-OAQYLSRUSA-N 1 0 363.436 3.013 50 30 FGEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH2+]CCc3ccccc3)C(=O)O[C@@H]1C2 ZINC000012659832 494249297 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COc1ccc(-c2c[n+](CC(=O)Nc3cccc(F)c3)c3n2CCC3)cc1 ZINC000016956803 211173816 /nfs/dbraw/zinc/17/38/16/211173816.db2.gz NHPUXBIQOYPVJZ-UHFFFAOYSA-O 1 0 366.416 3.175 50 30 FGEARO Cc1n[nH]c(C)c1-c1cc(-c2cc(C[NH+](C)C)cs2)nc(N)c1C#N ZINC000071419228 221348038 /nfs/dbraw/zinc/34/80/38/221348038.db2.gz JTFCQVVZFJBZAN-UHFFFAOYSA-N 1 0 352.467 3.333 50 30 FGEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1F ZINC000019582822 263374016 /nfs/dbraw/zinc/37/40/16/263374016.db2.gz RLPPUNYDLYBSOK-MRXNPFEDSA-N 1 0 374.437 3.027 50 30 FGEARO Cc1n(C)c(=O)c2ccccc2[n+]1CC(=O)c1ccc(Cl)c(Cl)c1 ZINC000002546651 493811384 /nfs/dbraw/zinc/81/13/84/493811384.db2.gz LIHZKQUQPFCFNS-UHFFFAOYSA-N 1 0 362.236 3.324 50 30 FGEARO N#Cc1ccccc1C(=O)c1ccc(C[NH+]2CCC3(CC2)OCCO3)cc1 ZINC000002514720 493811444 /nfs/dbraw/zinc/81/14/44/493811444.db2.gz CPNMETFLBSWDJY-UHFFFAOYSA-N 1 0 362.429 3.128 50 30 FGEARO COc1ccccc1OCC(=O)ONC(=[NH2+])Cc1cccc2ccccc21 ZINC000004673251 493885346 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FGEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1ccc(Br)cc1 ZINC000328579930 498868702 /nfs/dbraw/zinc/86/87/02/498868702.db2.gz RWGHGGJZSVXPIM-PEZBUJJGSA-N 1 0 360.256 3.156 50 30 FGEARO N#Cc1cc2c(nc1-c1cccc(C(=O)NCC3CC[NH2+]CC3)c1)CCCC2 ZINC000584890926 507558846 /nfs/dbraw/zinc/55/88/46/507558846.db2.gz VCPPVQXRWXNGPI-UHFFFAOYSA-N 1 0 374.488 3.228 50 30 FGEARO C=C(C)C[NH+]1CCC(NC(=O)Nc2ccnn2Cc2ccc(F)cc2)CC1 ZINC000097164577 518605030 /nfs/dbraw/zinc/60/50/30/518605030.db2.gz SZYUBGIFMBESLH-UHFFFAOYSA-N 1 0 371.460 3.233 50 30 FGEARO Cc1ccc(C(=O)C(C(=S)NC[C@H]2CCCO2)[n+]2ccccc2)cc1C ZINC000006205540 526013488 /nfs/dbraw/zinc/01/34/88/526013488.db2.gz OKMAXISQJUYAQN-GOSISDBHSA-O 1 0 369.510 3.298 50 30 FGEARO CCc1cc(C#N)ccc1NC(=O)N1CCN(c2cc(C)[nH+]c(C)c2)CC1 ZINC000095520182 536097366 /nfs/dbraw/zinc/09/73/66/536097366.db2.gz NGGLXTGAQJOESQ-UHFFFAOYSA-N 1 0 363.465 3.487 50 30 FGEARO C=CC[N@@H+](C[C@H](O)COC(C)C)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146273 210169998 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OCCC#Cc1ccc(C[NH2+][C@H]2CCCN(Cc3ccccc3F)C2)cc1 ZINC000019732866 263375472 /nfs/dbraw/zinc/37/54/72/263375472.db2.gz FMQTWFHKHBWCJM-QFIPXVFZSA-N 1 0 366.480 3.314 50 30 FGEARO CN(C(=O)/C=C/c1ccc(C#N)cc1)C1CC[NH+](CCc2ccccn2)CC1 ZINC000058185563 493831199 /nfs/dbraw/zinc/83/11/99/493831199.db2.gz UAGLBNRZBITLOA-MDZDMXLPSA-N 1 0 374.488 3.132 50 30 FGEARO [NH2+]=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000004577800 493883450 /nfs/dbraw/zinc/88/34/50/493883450.db2.gz DLGXRFXEWKRNRG-AWEZNQCLSA-N 1 0 359.838 3.352 50 30 FGEARO COc1ccc(C(=[NH2+])NOC(=O)COc2ccc(C(C)(C)C)cc2)cc1 ZINC000005044316 493909916 /nfs/dbraw/zinc/90/99/16/493909916.db2.gz RULWKSWNAXYYGM-UHFFFAOYSA-N 1 0 356.422 3.235 50 30 FGEARO COc1ccc(C[N@H+](C)CCC(=O)Nc2sccc2C#N)cc1OC ZINC000008943081 494109525 /nfs/dbraw/zinc/10/95/25/494109525.db2.gz FLVBERREHMZPDE-UHFFFAOYSA-N 1 0 359.451 3.098 50 30 FGEARO CCCCOc1c(OC)cccc1-c1c(C#N)c(N)nc2c1C[NH2+]CC2 ZINC000072150439 494136010 /nfs/dbraw/zinc/13/60/10/494136010.db2.gz 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C#CCN(CC=C)Cc1ccccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000055060973 518258392 /nfs/dbraw/zinc/25/83/92/518258392.db2.gz SWXZIZOVZZEPQD-JOCHJYFZSA-N 1 0 370.537 3.312 50 30 FGEARO C=CCC[C@@H](C[N@H+](C)Cc1cccnc1)Oc1ccnc(OC)c1C#N ZINC000067514893 518711116 /nfs/dbraw/zinc/71/11/16/518711116.db2.gz VRYOGPMWYASNIK-KRWDZBQOSA-N 1 0 352.438 3.202 50 30 FGEARO CC(C)[NH+]1CCN(c2ccc(C(=O)O[C@H]3CCCC[C@@H]3C#N)cc2)CC1 ZINC000095456263 519683916 /nfs/dbraw/zinc/68/39/16/519683916.db2.gz VVPLJWGVERMWCW-QUCCMNQESA-N 1 0 355.482 3.456 50 30 FGEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccco1 ZINC000006785334 520652914 /nfs/dbraw/zinc/65/29/14/520652914.db2.gz ZPNWIFBOYGYYQL-UYTDBDHRSA-N 1 0 374.462 3.105 50 30 FGEARO Fc1ccc(N2CC[NH+](C[C@H](S)COCc3ccccc3)CC2)cc1 ZINC000055464302 526352499 /nfs/dbraw/zinc/35/24/99/526352499.db2.gz AYVBHPKQWXMMNF-FQEVSTJZSA-N 1 0 360.498 3.463 50 30 FGEARO N=C(NOC(=O)c1ccc(F)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000004784781 526810729 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N#Cc1ccc(C(=O)c2cccc(C[NH+]3CCC4(CC3)OCCO4)c2)cc1 ZINC000002515222 493811372 /nfs/dbraw/zinc/81/13/72/493811372.db2.gz DGYVSTHZLBTZKV-UHFFFAOYSA-N 1 0 362.429 3.128 50 30 FGEARO N#Cc1ccc(C[N@H+]2CCCN(C(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000008746127 494102169 /nfs/dbraw/zinc/10/21/69/494102169.db2.gz BZKDIMLHLSMKQL-UHFFFAOYSA-N 1 0 352.413 3.437 50 30 FGEARO COc1ccccc1[C@H]1CN(c2ccc(C#N)cn2)[C@H]2[C@@H]1[NH+]1CCC2CC1 ZINC000072146963 494134466 /nfs/dbraw/zinc/13/44/66/494134466.db2.gz PGTAZGWXIHAQOA-STZQEDGTSA-N 1 0 360.461 3.028 50 30 FGEARO CC[NH+](CC)CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1 ZINC000012538596 494239510 /nfs/dbraw/zinc/23/95/10/494239510.db2.gz TUDLZIHWUNHMQN-UHFFFAOYSA-N 1 0 354.454 3.255 50 30 FGEARO N#Cc1ccc(N2CC[NH+](Cc3cccc4cccnc43)CC2)c([N+](=O)[O-])c1 ZINC000012549810 494241334 /nfs/dbraw/zinc/24/13/34/494241334.db2.gz SIGVYSFGTXQSMB-UHFFFAOYSA-N 1 0 373.416 3.337 50 30 FGEARO COc1cccc(N2CC[NH+](CCCOc3ccc(C#N)cc3)CC2)c1 ZINC000043117194 494266334 /nfs/dbraw/zinc/26/63/34/494266334.db2.gz RVRSOOMCWZXXQO-UHFFFAOYSA-N 1 0 351.450 3.158 50 30 FGEARO C=C(C)Cc1c(C)nn(CCC(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c1C ZINC000217794075 518637693 /nfs/dbraw/zinc/63/76/93/518637693.db2.gz FFHSNSDIEYKXKP-PZJWPPBQSA-N 1 0 372.557 3.389 50 30 FGEARO C=C(C)Cn1nc(C)c(CCC(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)c1C ZINC000230207408 518643056 /nfs/dbraw/zinc/64/30/56/518643056.db2.gz LMHLQTBXEIVBIM-FPOVZHCZSA-N 1 0 372.557 3.389 50 30 FGEARO C=CCc1cc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)ccc1OC ZINC000065363707 534410964 /nfs/dbraw/zinc/41/09/64/534410964.db2.gz FJARRWSNDZNKHH-UHFFFAOYSA-N 1 0 365.477 3.428 50 30 FGEARO CC(C)c1nccn1CCC(=O)Nc1cccc(C[N@@H+]2CC[C@@H](O)C2)c1 ZINC000328596296 519879848 /nfs/dbraw/zinc/87/98/48/519879848.db2.gz DDTMUAJFJSBABB-GOSISDBHSA-N 1 0 356.470 3.251 50 30 FGEARO C[N@H+](Cc1ccc(C#CCO)s1)[C@@H]1CCCN(Cc2ccccc2F)C1 ZINC000022853520 523207554 /nfs/dbraw/zinc/20/75/54/523207554.db2.gz KNJXQQJUCIYOLZ-GOSISDBHSA-N 1 0 372.509 3.327 50 30 FGEARO Cc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)o1 ZINC000017112367 525984724 /nfs/dbraw/zinc/98/47/24/525984724.db2.gz LWCNTNBRNOUFOE-SFHVURJKSA-N 1 0 368.433 3.036 50 30 FGEARO CC(C)[N@@H+]1CCCC[C@@H]1CCNS(=O)(=O)c1ccc(C#N)cc1Cl ZINC000670446684 571350877 /nfs/dbraw/zinc/35/08/77/571350877.db2.gz CNIAWDQIEPHANO-OAHLLOKOSA-N 1 0 369.918 3.143 50 30 FGEARO C=CC[NH+](CC=C)Cc1cc2ccc(Cl)cc2n(CC(=O)OC)c1=O ZINC000012571594 695606521 /nfs/dbraw/zinc/60/65/21/695606521.db2.gz FXSNYMVRXXTDEH-UHFFFAOYSA-N 1 0 360.841 3.002 50 30 FGEARO C=CCO[C@@H](CN1CCN(C(=O)CC(C)C)CC1)c1cccc(OC)c1 ZINC000034915454 210170969 /nfs/dbraw/zinc/17/09/69/210170969.db2.gz DUOMUZVCURZTSZ-FQEVSTJZSA-N 1 0 360.498 3.129 50 30 FGEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH+]1CCCC1)C2 ZINC000014536564 210145320 /nfs/dbraw/zinc/14/53/20/210145320.db2.gz HOXHQJRMBKQESL-KRWDZBQOSA-N 1 0 356.514 3.038 50 30 FGEARO Cn1cc(-c2cc(-c3cc(C[NH+](C)C)cs3)nc(N)c2C#N)cc1C#N ZINC000071639097 221353778 /nfs/dbraw/zinc/35/37/78/221353778.db2.gz CJKMZBMRUHYVIN-UHFFFAOYSA-N 1 0 362.462 3.203 50 30 FGEARO CCNC(=[NH+]CC)S[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O ZINC000005016356 263337419 /nfs/dbraw/zinc/33/74/19/263337419.db2.gz MOULLKWMCFPVHE-GFCCVEGCSA-N 1 0 374.293 3.344 50 30 FGEARO O=C(C[n+]1ccc(-c2ccccc2Cl)nc1)c1cccc([N+](=O)[O-])c1 ZINC000048523518 493835115 /nfs/dbraw/zinc/83/51/15/493835115.db2.gz LXYSRSSVOGOUNY-UHFFFAOYSA-N 1 0 354.773 3.481 50 30 FGEARO NC(=S)N/N=C1\CCCc2c3cc(C[NH+]4CCCCC4)ccc3[nH]c21 ZINC000004625312 493884623 /nfs/dbraw/zinc/88/46/23/493884623.db2.gz RYJAKQTYJXFFPG-OQKWZONESA-N 1 0 355.511 3.027 50 30 FGEARO N#Cc1ccc(NC(=O)NC2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000047333838 494683721 /nfs/dbraw/zinc/68/37/21/494683721.db2.gz NHWIFCBLUWFHTI-UHFFFAOYSA-N 1 0 352.413 3.483 50 30 FGEARO CC(C)[NH+](CC#CCNS(=O)(=O)c1ccc2ccccc2c1)C(C)C ZINC000075164556 494700831 /nfs/dbraw/zinc/70/08/31/494700831.db2.gz GZIWNZBTIKUVHL-UHFFFAOYSA-N 1 0 358.507 3.240 50 30 FGEARO C#CCOc1c(Cl)cc(C[NH2+]CCc2ccc3c(c2)OCO3)cc1OC ZINC000026317273 494816775 /nfs/dbraw/zinc/81/67/75/494816775.db2.gz MZSISIWPBUMRPD-UHFFFAOYSA-N 1 0 373.836 3.422 50 30 FGEARO C=CC[N@@H+](C[C@@H](O)COc1ccccc1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000169679666 496716310 /nfs/dbraw/zinc/71/63/10/496716310.db2.gz YUXHDJZNEAIPNM-CTNGQTDRSA-N 1 0 366.461 3.108 50 30 FGEARO Cc1ccccc1[C@@]1(O)CC[N@H+](CCCC(=O)Nc2ccc(C#N)cc2)C1 ZINC000252483993 497304250 /nfs/dbraw/zinc/30/42/50/497304250.db2.gz FLSNBWDJAUHIAA-JOCHJYFZSA-N 1 0 363.461 3.179 50 30 FGEARO C=CCN1CC(=O)N(C[C@@H]2CCC[N@@H+](C)[C@H]2c2cccc(Cl)c2)C1=O ZINC000253394460 497330405 /nfs/dbraw/zinc/33/04/05/497330405.db2.gz PVZBROMWFJJINV-YJBOKZPZSA-N 1 0 361.873 3.173 50 30 FGEARO C[NH+](C)CC#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@H](O)CC[C@@H]4[C@H]3CC[C@]21C ZINC000253595356 497343477 /nfs/dbraw/zinc/34/34/77/497343477.db2.gz CKHSOFXTVRKHKX-QRXKDVQYSA-N 1 0 357.538 3.216 50 30 FGEARO C=CC[N@H+]1CC[C@H](CNC(=O)c2ccc(-c3cc(C)c(C#N)c(C)n3)cc2)C1 ZINC000584899011 507562053 /nfs/dbraw/zinc/56/20/53/507562053.db2.gz KRUANHCRORYQCQ-GOSISDBHSA-N 1 0 374.488 3.475 50 30 FGEARO C[N@H+](CC#CCNC(=O)CSc1ccc(F)cc1)Cc1ccccc1 ZINC000075165146 522416388 /nfs/dbraw/zinc/41/63/88/522416388.db2.gz CBYVKQSWYRIYTK-UHFFFAOYSA-N 1 0 356.466 3.169 50 30 FGEARO COc1ccccc1NC(=O)C[n+]1cc(-c2ccc(C)cc2)n2c1CCC2 ZINC000017206008 524604508 /nfs/dbraw/zinc/60/45/08/524604508.db2.gz OIYFHPBRIZWWEA-UHFFFAOYSA-O 1 0 362.453 3.345 50 30 FGEARO C#CCN1C(=O)S/C(=C/c2cccn2-c2ccc(N(C)C)cc2)C1=O ZINC000000980034 210147656 /nfs/dbraw/zinc/14/76/56/210147656.db2.gz VUTULHRUAZFWEP-GHRIWEEISA-N 1 0 351.431 3.213 50 30 FGEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH2+]CC1CCCCC1)C2 ZINC000014531381 210147073 /nfs/dbraw/zinc/14/70/73/210147073.db2.gz AOEFIQDATARMGA-SFHVURJKSA-N 1 0 370.541 3.332 50 30 FGEARO C[NH+](C)CCNc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2 ZINC000022861905 211367254 /nfs/dbraw/zinc/36/72/54/211367254.db2.gz SJABTCNPFWZLLG-UHFFFAOYSA-N 1 0 350.466 3.445 50 30 FGEARO O=C1C[N+](=O)C(c2ccccc2Cl)c2cc(Br)ccc2N1 ZINC000002290779 210388974 /nfs/dbraw/zinc/38/89/74/210388974.db2.gz ZKIDABIKOXOGIW-UHFFFAOYSA-N 1 0 365.614 3.402 50 30 FGEARO C[N@H+]1[C@@H]2CCC[C@H]1Cc1nc(N)c(C#N)c(-c3ccc4c(c3)OCCO4)c12 ZINC000067587944 221261504 /nfs/dbraw/zinc/26/15/04/221261504.db2.gz JGAQUYGSCKXIRY-XJKSGUPXSA-N 1 0 362.433 3.055 50 30 FGEARO CCn1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C2CCCC2)cn1 ZINC000071765144 221371907 /nfs/dbraw/zinc/37/19/07/221371907.db2.gz VRYFOMPJEWVKMW-MAUKXSAKSA-N 1 0 362.481 3.423 50 30 FGEARO COc1ccc(C(=[NH2+])NOC(=O)COc2ccc(Cl)cc2Cl)cc1 ZINC000004725317 263336501 /nfs/dbraw/zinc/33/65/01/263336501.db2.gz PAQJTKALJGRFBM-UHFFFAOYSA-N 1 0 369.204 3.245 50 30 FGEARO N#Cc1cccc(C(=O)Nc2nc3ccccc3n2CC[NH+]2CCCCC2)c1 ZINC000028305479 493785130 /nfs/dbraw/zinc/78/51/30/493785130.db2.gz JTXWKCXXBWWZFA-UHFFFAOYSA-N 1 0 373.460 3.068 50 30 FGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCCn4ccnc4)[C@H]3C[C@H]12 ZINC000003984180 493860885 /nfs/dbraw/zinc/86/08/85/493860885.db2.gz GVQXMWUKRNTWTN-DRJBRKBZSA-N 1 0 357.498 3.177 50 30 FGEARO Cc1cccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2ccccc2)c1 ZINC000004961941 493904016 /nfs/dbraw/zinc/90/40/16/493904016.db2.gz UTAKYQWRXRQYJA-NRFANRHFSA-O 1 0 358.421 3.009 50 30 FGEARO N#Cc1cc(F)cc(C(=O)N2CCC[N@H+](CCCc3ccccc3)CC2)c1 ZINC000077287265 494049080 /nfs/dbraw/zinc/04/90/80/494049080.db2.gz BFEGKCQOBBZZMD-UHFFFAOYSA-N 1 0 365.452 3.478 50 30 FGEARO COCCCn1c(C)c(C)c(C#N)c1NC(=O)C[NH+]1CCCCCCC1 ZINC000008338773 494085520 /nfs/dbraw/zinc/08/55/20/494085520.db2.gz NNXNJJPFRXITMU-UHFFFAOYSA-N 1 0 360.502 3.218 50 30 FGEARO CC(=O)N1CCCCC[C@@H]1C1CC[NH+](CCOc2cccc(C#N)c2)CC1 ZINC000072273495 494148026 /nfs/dbraw/zinc/14/80/26/494148026.db2.gz OAQHGBVOQUPMAO-JOCHJYFZSA-N 1 0 369.509 3.440 50 30 FGEARO C=CC[NH+]1CCC(n2nccc2NC(=O)[C@H](OC)c2ccccc2)CC1 ZINC000067713723 494622677 /nfs/dbraw/zinc/62/26/77/494622677.db2.gz BFQFLZKWGLZFGI-LJQANCHMSA-N 1 0 354.454 3.032 50 30 FGEARO CC(C)[NH+](CC#CCNC(=O)c1ccc(Br)cc1)C(C)C ZINC000075164461 494701652 /nfs/dbraw/zinc/70/16/52/494701652.db2.gz ZLUPRMZPHZKBAT-UHFFFAOYSA-N 1 0 351.288 3.301 50 30 FGEARO N#Cc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1C[N@H+](Cc1ccc(F)cc1)C2 ZINC000091966675 494738074 /nfs/dbraw/zinc/73/80/74/494738074.db2.gz ZGNAHYNNRXXAMY-FXAWDEMLSA-N 1 0 363.436 3.434 50 30 FGEARO C=CCNc1ccccc1C(=O)NC[C@@H](c1cccnc1)[NH+]1CCCC1 ZINC000055131978 518962212 /nfs/dbraw/zinc/96/22/12/518962212.db2.gz UNSRVFAYUKCTGC-FQEVSTJZSA-N 1 0 350.466 3.246 50 30 FGEARO C=CCn1cc(C[NH2+][C@H]2CC(=O)N(Cc3cccc4ccccc43)C2)c(C)n1 ZINC000011662603 519281997 /nfs/dbraw/zinc/28/19/97/519281997.db2.gz IBAUDENVAARDEX-NRFANRHFSA-N 1 0 374.488 3.421 50 30 FGEARO CC[C@H](C)NC(=[NH2+])NCc1ccc(Oc2c(OC)cccc2OC)nc1 ZINC000058185210 523820314 /nfs/dbraw/zinc/82/03/14/523820314.db2.gz FUAMOSLTWFELTB-ZDUSSCGKSA-N 1 0 358.442 3.094 50 30 FGEARO COc1ccc([C@@H](C[NH2+]Cc2ccc(N(C)CCC#N)cc2)N(C)C)cc1 ZINC000022799111 525188180 /nfs/dbraw/zinc/18/81/80/525188180.db2.gz KRISOHOVDKFLKX-JOCHJYFZSA-N 1 0 366.509 3.438 50 30 FGEARO Cc1ccc(C(=O)C(C(=S)NC[C@@H]2CCCO2)[n+]2ccccc2)cc1C ZINC000006205538 526013855 /nfs/dbraw/zinc/01/38/55/526013855.db2.gz OKMAXISQJUYAQN-SFHVURJKSA-O 1 0 369.510 3.298 50 30 FGEARO C=CC[N@H+]1CCCn2nc(CN3CC[C@@H](c4ccccc4F)C3)cc2C1 ZINC000216866546 210158144 /nfs/dbraw/zinc/15/81/44/210158144.db2.gz PVABDOBWWJPOAK-QGZVFWFLSA-N 1 0 354.473 3.403 50 30 FGEARO C=CCN1CC[C@@]2(CN(Cc3ccc(Cl)cc3)CC[N@H+]2C)CCC1=O ZINC000107401683 210139804 /nfs/dbraw/zinc/13/98/04/210139804.db2.gz SESQITPYSGYIEW-HXUWFJFHSA-N 1 0 361.917 3.025 50 30 FGEARO COc1c2c(cc3c1[C@@H](C/C(=N/O)c1cc(C)oc1C)[N@H+](C)CC3)OCO2 ZINC000020111700 220313495 /nfs/dbraw/zinc/31/34/95/220313495.db2.gz YFADBNKBRMIIGJ-KQRQPNSISA-N 1 0 372.421 3.431 50 30 FGEARO COc1ccc(C(=[NH2+])NOC(=O)COc2ccc3ccccc3c2)cc1 ZINC000004598832 493884506 /nfs/dbraw/zinc/88/45/06/493884506.db2.gz QTKGKRZPJYAUPD-UHFFFAOYSA-N 1 0 350.374 3.091 50 30 FGEARO C=CCn1cc(C[NH2+]C2CCN(C(=O)Nc3ccccc3)CC2)c(C)n1 ZINC000055167535 494308648 /nfs/dbraw/zinc/30/86/48/494308648.db2.gz ASSNFOISJKNCNK-UHFFFAOYSA-N 1 0 353.470 3.164 50 30 FGEARO C=CCN(Cc1cccc(OC)c1)C(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 ZINC000055090897 518784326 /nfs/dbraw/zinc/78/43/26/518784326.db2.gz WNYJVXCPAZEROH-FQEVSTJZSA-N 1 0 363.461 3.261 50 30 FGEARO C=CC[NH+]1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1 ZINC000067587419 518858986 /nfs/dbraw/zinc/85/89/86/518858986.db2.gz ZVZKRSXXCDBLQH-UHFFFAOYSA-N 1 0 354.454 3.114 50 30 FGEARO C=CC[N@@H+]1CCC[C@@H]1C(=O)N1CCC(c2n[nH]cc2-c2ccccc2)CC1 ZINC000067895869 518859330 /nfs/dbraw/zinc/85/93/30/518859330.db2.gz BUDJBLQWTVFXJX-HXUWFJFHSA-N 1 0 364.493 3.433 50 30 FGEARO OCC[C@H]1CN(CC#Cc2ccccc2)CC[N@@H+]1CCCc1ccccc1 ZINC000022920355 527571461 /nfs/dbraw/zinc/57/14/61/527571461.db2.gz IPBZKTUGKPRFPV-DEOSSOPVSA-N 1 0 362.517 3.040 50 30 FGEARO CO[C@@H](c1ccccc1)[C@H](C)[NH2+]C1CCN(c2ccc(C#N)cn2)CC1 ZINC000225621636 536559825 /nfs/dbraw/zinc/55/98/25/536559825.db2.gz LZIKESMCKJDGFR-HRAATJIYSA-N 1 0 350.466 3.288 50 30 FGEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H]([NH2+]Cc1ccc(Cl)cc1)C2 ZINC000014752009 210147058 /nfs/dbraw/zinc/14/70/58/210147058.db2.gz CDYPRKVUCOUQFN-INIZCTEOSA-N 1 0 372.900 3.071 50 30 FGEARO C#CCOc1ccc(C[NH+]2CCC3(CCN(C(=O)C4CC4)CC3)CC2)cc1 ZINC000072122223 210065774 /nfs/dbraw/zinc/06/57/74/210065774.db2.gz MUVLPNWIJSUCSC-UHFFFAOYSA-N 1 0 366.505 3.313 50 30 FGEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccco1 ZINC000019883315 211259414 /nfs/dbraw/zinc/25/94/14/211259414.db2.gz GANUJDLPJZTXPS-MRXNPFEDSA-N 1 0 374.824 3.073 50 30 FGEARO COc1ccc(Cl)cc1C[N@H+](C)C[C@H](O)COc1ccc(C#N)cc1 ZINC000014200929 211085140 /nfs/dbraw/zinc/08/51/40/211085140.db2.gz WYPDJCCMTZNWKH-KRWDZBQOSA-N 1 0 360.841 3.092 50 30 FGEARO Cn1ccc(-c2cc(-c3ccccc3OCC[NH+](C)C)c(C#N)c(N)n2)c1 ZINC000067473477 221256354 /nfs/dbraw/zinc/25/63/54/221256354.db2.gz DABSGBZNSFKDJC-UHFFFAOYSA-N 1 0 361.449 3.148 50 30 FGEARO Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1cc(C[NH+](C)C)cs1 ZINC000071439542 221348710 /nfs/dbraw/zinc/34/87/10/221348710.db2.gz BTZJAMHFXBIEEC-UHFFFAOYSA-N 1 0 352.467 3.035 50 30 FGEARO CC[N@@H+]1CCc2nc[nH]c2C12CCN(c1nc(C(C)C)ccc1C#N)CC2 ZINC000091391259 132201473 /nfs/dbraw/zinc/20/14/73/132201473.db2.gz UCTPUNBVONWYOF-UHFFFAOYSA-N 1 0 364.497 3.173 50 30 FGEARO Cc1ccccc1NC(=O)[C@H]1c2cccc[n+]2CC(=O)N1c1ccccc1C ZINC000004961936 132825424 /nfs/dbraw/zinc/82/54/24/132825424.db2.gz NPOVHSFYVSIYON-JOCHJYFZSA-O 1 0 372.448 3.318 50 30 FGEARO CC1(C)C(c2ccc(Br)cc2)[N+](=O)[C@]2(CCCCC2=O)N1O ZINC000002957892 493827239 /nfs/dbraw/zinc/82/72/39/493827239.db2.gz ZLBZBAUBLPJZRI-MRXNPFEDSA-N 1 0 367.243 3.071 50 30 FGEARO CC[N@H+](CCC(=O)Nc1sccc1C#N)C[C@@H]1COc2ccccc2O1 ZINC000031173912 493930206 /nfs/dbraw/zinc/93/02/06/493930206.db2.gz FBFWDDOVBSHPEY-OAHLLOKOSA-N 1 0 371.462 3.110 50 30 FGEARO N#CC1(c2ccccc2)CCC2(CC1)NC(=[NH2+])Nc1nc3ccccc3n12 ZINC000006589853 493969490 /nfs/dbraw/zinc/96/94/90/493969490.db2.gz IAHCRXSKWZCFFZ-UHFFFAOYSA-N 1 0 356.433 3.274 50 30 FGEARO C=CCNC(=O)CC[N@H+]1CCOc2c(O)cc(-c3ccccc3C)cc2C1 ZINC000067514922 494555632 /nfs/dbraw/zinc/55/56/32/494555632.db2.gz HKWWAZWSDZIQJN-UHFFFAOYSA-N 1 0 366.461 3.254 50 30 FGEARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)c1cccc(-c2ccc(C#N)cc2)c1 ZINC000426684598 500306638 /nfs/dbraw/zinc/30/66/38/500306638.db2.gz ZOBXHJTUFXUSGM-SFTDATJTSA-N 1 0 363.461 3.063 50 30 FGEARO CC[NH+](CC)CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1 ZINC000001530752 520568955 /nfs/dbraw/zinc/56/89/55/520568955.db2.gz XIQVNETUBQGFHX-QFIPXVFZSA-N 1 0 357.494 3.343 50 30 fda FGEARO CCN(CC)c1ccc(/C=[NH+]\N2CCN(c3ccccc3)CC2)c(O)c1 ZINC000013371165 520884288 /nfs/dbraw/zinc/88/42/88/520884288.db2.gz XCDJQBRDKCTHMT-XLNRJJMWSA-N 1 0 352.482 3.395 50 30 FGEARO C[C@@H]1CCC[N@H+](Cc2ccc(CNC(=O)N3CCC(C#N)CC3)cc2)C1 ZINC000057993114 524233680 /nfs/dbraw/zinc/23/36/80/524233680.db2.gz KXYWOELKOUHJDV-QGZVFWFLSA-N 1 0 354.498 3.364 50 30 FGEARO Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019927902 525790298 /nfs/dbraw/zinc/79/02/98/525790298.db2.gz FLDKFHQBXPYLBH-GOSISDBHSA-N 1 0 368.433 3.118 50 30 FGEARO C=C(C)C[N@@H+](CC)[C@@H]1CCc2c(c(C(=O)N3CCCCC3)nn2CC)C1 ZINC000014748435 220132484 /nfs/dbraw/zinc/13/24/84/220132484.db2.gz SPCYPOQNEKYZTD-QGZVFWFLSA-N 1 0 358.530 3.284 50 30 FGEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(F)cc1 ZINC000021486993 220357866 /nfs/dbraw/zinc/35/78/66/220357866.db2.gz UWZBZSSBLSTNKZ-MRXNPFEDSA-N 1 0 374.437 3.027 50 30 FGEARO C[N@H+]1[C@@H]2CC[C@H]1Cc1nc(N)c(C#N)c(-c3ccccc3Cn3cccn3)c12 ZINC000071759792 221366935 /nfs/dbraw/zinc/36/69/35/221366935.db2.gz NDHPMHFLHQFWHD-HNAYVOBHSA-N 1 0 370.460 3.139 50 30 FGEARO CC(C)[N@@H+]1CCN(Cc2ccccc2C#Cc2ccccc2)C[C@H]1CCO ZINC000104464364 222358392 /nfs/dbraw/zinc/35/83/92/222358392.db2.gz MAPWAZBGJWESGX-XMMPIXPASA-N 1 0 362.517 3.363 50 30 FGEARO CCCC[NH+](CC#C[C@@H](C)C(C(=O)OCC)C(=O)OCC)CCCC ZINC000004524829 493881593 /nfs/dbraw/zinc/88/15/93/493881593.db2.gz BHMFSEHYDQOSRD-QGZVFWFLSA-N 1 0 353.503 3.271 50 30 FGEARO C=CCOc1ccccc1C[N@H+]1CCC[C@@](CCOC)(C(=O)OCC)C1 ZINC000011873402 494194923 /nfs/dbraw/zinc/19/49/23/494194923.db2.gz SCESITGVUBAISN-NRFANRHFSA-N 1 0 361.482 3.433 50 30 FGEARO CC[NH+]1CCN(c2ccc(Nc3ccc(C#N)cc3[N+](=O)[O-])cc2)CC1 ZINC000018055721 494421936 /nfs/dbraw/zinc/42/19/36/494421936.db2.gz USFCHFBYVJABJX-UHFFFAOYSA-N 1 0 351.410 3.352 50 30 FGEARO C=CCOc1ccccc1CN1CC[N@H+](Cc2cccs2)[C@@H](CCO)C1 ZINC000020452576 519070151 /nfs/dbraw/zinc/07/01/51/519070151.db2.gz XSYJURNRLYTCPP-IBGZPJMESA-N 1 0 372.534 3.382 50 30 FGEARO N#C[C@H](C(=O)CCC[NH2+]CCc1ccccc1)c1nc2ccccc2c(=O)[nH]1 ZINC000025328874 526504744 /nfs/dbraw/zinc/50/47/44/526504744.db2.gz GUMYGGASXISCBB-GOSISDBHSA-N 1 0 374.444 3.124 50 30 FGEARO CCn1ccnc1[C@H]1CCCCN1C(=O)NC[C@H]1CCC[N@@H+]1CC(C)C ZINC000330274515 568075651 /nfs/dbraw/zinc/07/56/51/568075651.db2.gz KGDNYRVDZPHBQG-QZTJIDSGSA-N 1 0 361.534 3.464 50 30 FGEARO CC[NH+]1CCC(CCNC(=O)N2CCC(C#N)(c3ccccc3)CC2)CC1 ZINC000426388202 571218703 /nfs/dbraw/zinc/21/87/03/571218703.db2.gz UKXCYTBMAGVHFB-UHFFFAOYSA-N 1 0 368.525 3.375 50 30 FGEARO C#CC[N@@H+](Cc1c(C(=O)N2CCCC2)nc2ccccn21)C1CCCCC1 ZINC000020208960 220318135 /nfs/dbraw/zinc/31/81/35/220318135.db2.gz CNAGXXOOFIBLNF-UHFFFAOYSA-N 1 0 364.493 3.338 50 30 FGEARO C[C@H]([NH2+]CC(=O)Nc1c(C#N)cnn1-c1ccccc1)c1cccc(F)c1 ZINC000058215841 221107875 /nfs/dbraw/zinc/10/78/75/221107875.db2.gz PMKYFJKESORTRT-AWEZNQCLSA-N 1 0 363.396 3.172 50 30 FGEARO Cc1c(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C2CCCC2)cnn1C ZINC000071761399 221367952 /nfs/dbraw/zinc/36/79/52/221367952.db2.gz JJBVCVMVFIHPFI-KBXCAEBGSA-N 1 0 362.481 3.249 50 30 FGEARO C=C(C)CN1C(=O)N[C@](CC)(C2CC[NH+](Cc3ccccc3C)CC2)C1=O ZINC000012000913 263369062 /nfs/dbraw/zinc/36/90/62/263369062.db2.gz HBPNSGIDJGMJMB-JOCHJYFZSA-N 1 0 369.509 3.484 50 30 FGEARO N#Cc1cccc(/C=C/C(=O)NC2CC[NH+](Cc3ccc(F)cc3)CC2)c1 ZINC000058413928 493850754 /nfs/dbraw/zinc/85/07/54/493850754.db2.gz PQQQHRNRASFFHK-RMKNXTFCSA-N 1 0 363.436 3.491 50 30 FGEARO CCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1cccc([N+](=O)[O-])c1 ZINC000004785484 493893206 /nfs/dbraw/zinc/89/32/06/493893206.db2.gz XDSAGDRQHQKRQN-OMJMQIJPSA-N 1 0 353.469 3.372 50 30 FGEARO C=CCNC(=O)COc1ccc2c(c1)[C@H](c1ccccc1)[N@H+](CC)CC2 ZINC000034667413 494066874 /nfs/dbraw/zinc/06/68/74/494066874.db2.gz LYZCRODWJAUARD-QFIPXVFZSA-N 1 0 350.462 3.335 50 30 FGEARO C=C(C)CN1C(=O)N[C@](CC)(C2CC[NH+](Cc3cccc(C)c3)CC2)C1=O ZINC000011788192 494191173 /nfs/dbraw/zinc/19/11/73/494191173.db2.gz MPPMKAHTIIDRTD-JOCHJYFZSA-N 1 0 369.509 3.484 50 30 FGEARO O=C(NCC#CC[NH+]1CCCCC1)c1ccccc1C(=O)c1ccccc1 ZINC000075164740 494701467 /nfs/dbraw/zinc/70/14/67/494701467.db2.gz YAWGCPAEKVUOMT-UHFFFAOYSA-N 1 0 360.457 3.137 50 30 FGEARO O=C(NCCc1ccc(O)cc1)N1CCC[N@H+](CC2CCCCC2)CC1 ZINC000328827530 498952684 /nfs/dbraw/zinc/95/26/84/498952684.db2.gz SQHHZKWGNOOMJS-UHFFFAOYSA-N 1 0 359.514 3.437 50 30 FGEARO CC(C)CC[C@@H]1C[C@](C)(C(=O)C[n+]2cccc(Br)c2)OC1=O ZINC000001901545 519686845 /nfs/dbraw/zinc/68/68/45/519686845.db2.gz KMBZCPJMECMRIE-CXAGYDPISA-N 1 0 369.279 3.064 50 30 FGEARO COc1ccc(Cl)cc1C[N@H+](C)C[C@@H](O)COc1ccc(C#N)cc1 ZINC000014200928 220117051 /nfs/dbraw/zinc/11/70/51/220117051.db2.gz WYPDJCCMTZNWKH-QGZVFWFLSA-N 1 0 360.841 3.092 50 30 FGEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]CCC(C)C)C2 ZINC000014748294 220132006 /nfs/dbraw/zinc/13/20/06/220132006.db2.gz DONSMICPCMOCNG-QGZVFWFLSA-N 1 0 358.530 3.188 50 30 FGEARO C=C(C)C[N@@H+](C)Cc1cccc(C(=O)Nc2nnc(C(F)(F)F)o2)c1 ZINC000067947783 221307483 /nfs/dbraw/zinc/30/74/83/221307483.db2.gz OPFRKXZRKQMPEL-UHFFFAOYSA-N 1 0 354.332 3.349 50 30 FGEARO COc1c2c(cc3c1[C@H](C(=O)Nc1cccc(C)c1)[N+](C)(C)CC3)OCO2 ZINC000001825798 493798976 /nfs/dbraw/zinc/79/89/76/493798976.db2.gz NBTKCXGKZIRSIK-GOSISDBHSA-O 1 0 369.441 3.045 50 30 FGEARO COc1ccc(CC[N@H+](C)CCC(=O)Nc2sccc2C#N)cc1OC ZINC000030539648 493896840 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HCXPPQYSRJTDCT-HNNXBMFYSA-N 1 0 374.554 3.101 50 30 FGEARO C=CC[N@@H+]1CCC[C@@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 ZINC000095521679 518859116 /nfs/dbraw/zinc/85/91/16/518859116.db2.gz KDPYKSYEJJGGNS-NRFANRHFSA-N 1 0 355.526 3.009 50 30 FGEARO COc1ccc(C(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)cc1OC ZINC000004542451 523594417 /nfs/dbraw/zinc/59/44/17/523594417.db2.gz KKGYSVCWARHGHD-UHFFFAOYSA-N 1 0 362.405 3.105 50 30 FGEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)cc1 ZINC000102928545 525946086 /nfs/dbraw/zinc/94/60/86/525946086.db2.gz MARNWLXIZADNBK-HVESIFNPSA-N 1 0 370.474 3.040 50 30 FGEARO CC(C)c1nc(CC(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)cs1 ZINC000047011567 570878257 /nfs/dbraw/zinc/87/82/57/570878257.db2.gz HTPBTEAEMRSBEB-UHFFFAOYSA-N 1 0 370.522 3.271 50 30 FGEARO C=C[C@H]1C[N@H+]2CC[C@@H]1C[C@H]2[C@@H](OC=O)c1ccnc2ccc(OC)cc21 ZINC000005048337 571102782 /nfs/dbraw/zinc/10/27/82/571102782.db2.gz OITUCHBJLHBKMP-YQMDMEMYSA-N 1 0 352.434 3.354 50 30 FGEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]C1CCCCC1)C2 ZINC000014733011 220130962 /nfs/dbraw/zinc/13/09/62/220130962.db2.gz JEMHGDNHQZEHIR-SFHVURJKSA-N 1 0 370.541 3.475 50 30 FGEARO COc1ccc(CN2CCC([NH2+]Cc3cc(C#N)n(C)c3C)CC2)cc1F ZINC000057985132 221096774 /nfs/dbraw/zinc/09/67/74/221096774.db2.gz CZRRRWGWTPZVQV-UHFFFAOYSA-N 1 0 370.472 3.107 50 30 FGEARO CC(C)[NH+]1CCN(c2ccc(C(=O)O[C@@H]3CCCC[C@@H]3C#N)cc2)CC1 ZINC000095456262 132211186 /nfs/dbraw/zinc/21/11/86/132211186.db2.gz VVPLJWGVERMWCW-UYAOXDASSA-N 1 0 355.482 3.456 50 30 FGEARO N#Cc1ccc(OCC(=O)NCC2([NH+]3CCCCC3)CCCCC2)cc1 ZINC000003311015 493837236 /nfs/dbraw/zinc/83/72/36/493837236.db2.gz BXKKCSMTTGFIFT-UHFFFAOYSA-N 1 0 355.482 3.242 50 30 FGEARO CC[C@H](C)NC(=[NH2+])NCc1cccc(C(=O)NCc2ccc(C)cc2)c1 ZINC000058369738 493847180 /nfs/dbraw/zinc/84/71/80/493847180.db2.gz JOIXDZQGPGFTNV-INIZCTEOSA-N 1 0 352.482 3.128 50 30 FGEARO CCc1cc(-c2cc(-c3cc(C[NH+](C)C)cs3)nc(N)c2C#N)n[nH]1 ZINC000071755147 494098470 /nfs/dbraw/zinc/09/84/70/494098470.db2.gz XDXNAVTXMIEFJR-UHFFFAOYSA-N 1 0 352.467 3.278 50 30 FGEARO COc1cccc([C@@H]2CN(c3cccc(C#N)n3)[C@H]3[C@@H]2[NH+]2CCC3CC2)c1 ZINC000072166992 494142161 /nfs/dbraw/zinc/14/21/61/494142161.db2.gz WEVODJFVDBTRGB-KSEOMHKRSA-N 1 0 360.461 3.028 50 30 FGEARO N#Cc1cccnc1N1C[C@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CC[NH+]2CC1 ZINC000072171216 494142595 /nfs/dbraw/zinc/14/25/95/494142595.db2.gz PNDKCDYAPUTIAZ-NSISKUIASA-N 1 0 366.415 3.298 50 30 FGEARO C#CC[NH+]1CCC(C(=O)Nc2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)CC1 ZINC000072290304 494148847 /nfs/dbraw/zinc/14/88/47/494148847.db2.gz HVGLIRSAMVGXKE-UHFFFAOYSA-N 1 0 366.509 3.161 50 30 FGEARO Cc1c(C[NH+]2CCC([C@@H](O)CCc3ccccc3)CC2)cc(C#N)n1C ZINC000072420152 494168723 /nfs/dbraw/zinc/16/87/23/494168723.db2.gz YPADNHYKGANBRW-QFIPXVFZSA-N 1 0 351.494 3.411 50 30 FGEARO N#Cc1cccc(NC(=O)NC2CC[NH+](Cc3ccc(F)cc3)CC2)c1 ZINC000047338083 494685584 /nfs/dbraw/zinc/68/55/84/494685584.db2.gz SKVOZKWIHXQTFJ-UHFFFAOYSA-N 1 0 352.413 3.483 50 30 FGEARO CC(C)[C@@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1nccn1C ZINC000299784264 497922448 /nfs/dbraw/zinc/92/24/48/497922448.db2.gz SXLDRYFQMMHTAX-HXUWFJFHSA-N 1 0 351.450 3.440 50 30 FGEARO CCN1CCC([NH+]2CCC(C(=O)NCc3ccc(COC)cc3)CC2)CC1 ZINC000328592721 498869904 /nfs/dbraw/zinc/86/99/04/498869904.db2.gz RTPHWXCTHPFRIX-UHFFFAOYSA-N 1 0 373.541 3.486 50 30 FGEARO COC(=O)c1ccc(CSC(=[NH2+])Nc2ccc3c(c2)OCCO3)cc1 ZINC000007787107 522051218 /nfs/dbraw/zinc/05/12/18/522051218.db2.gz XAETUWASNBVMLV-UHFFFAOYSA-N 1 0 358.419 3.124 50 30 FGEARO C[C@@H]1C(c2cccs2)[N+](=O)[C@](C)(C(=O)c2ccc(Cl)cc2)N1O ZINC000004314759 219564899 /nfs/dbraw/zinc/56/48/99/219564899.db2.gz WVPQFNVQEYGTEQ-QLJPJBMISA-N 1 0 350.827 3.393 50 30 FGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCCn4ccnc4)[C@H]3C[C@@H]12 ZINC000012659870 220016547 /nfs/dbraw/zinc/01/65/47/220016547.db2.gz GVQXMWUKRNTWTN-WVXKDWSHSA-N 1 0 357.498 3.177 50 30 FGEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H]([NH2+]C1CCCCCCC1)C2 ZINC000014748322 220132182 /nfs/dbraw/zinc/13/21/82/220132182.db2.gz QYYBSJNYIRGDKM-QGZVFWFLSA-N 1 0 358.530 3.331 50 30 FGEARO C[NH+](C)CCn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O ZINC000067258701 221249994 /nfs/dbraw/zinc/24/99/94/221249994.db2.gz FPACHTGEGVCBGG-UHFFFAOYSA-N 1 0 364.474 3.122 50 30 FGEARO C=CC(C)(C)OC[C@@H](O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000012421371 263371100 /nfs/dbraw/zinc/37/11/00/263371100.db2.gz QZCRPJURQJSVSZ-KRWDZBQOSA-N 1 0 352.906 3.113 50 30 FGEARO O=C(NC(=S)C(C(=O)c1ccccc1)[n+]1ccccc1)c1ccccc1 ZINC000004159965 493867519 /nfs/dbraw/zinc/86/75/19/493867519.db2.gz PVWBHAASPRZKMO-UHFFFAOYSA-O 1 0 361.446 3.343 50 30 FGEARO Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3C#N)C[C@H]2NC(=O)C2CC2)cc1 ZINC000077354137 494065563 /nfs/dbraw/zinc/06/55/63/494065563.db2.gz SBUHRNWNCZZATN-FCHUYYIVSA-N 1 0 359.473 3.361 50 30 FGEARO N#Cc1ccccc1C[N@H+]1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1 ZINC000072147795 494135076 /nfs/dbraw/zinc/13/50/76/494135076.db2.gz WWGCGYWTJDBTSF-YTFSRNRJSA-N 1 0 359.473 3.326 50 30 FGEARO CC[N@@H+]1CCc2nc(N)c(C#N)c(-c3cc(F)c(OC)c(Cl)c3)c2C1 ZINC000072152810 494135899 /nfs/dbraw/zinc/13/58/99/494135899.db2.gz BIKNSRUYIKRQPX-UHFFFAOYSA-N 1 0 360.820 3.382 50 30 FGEARO O=C(Cn1c[n+](NCc2ccco2)cn1)c1ccc(-c2ccccc2)cc1 ZINC000040153150 494137465 /nfs/dbraw/zinc/13/74/65/494137465.db2.gz SUGNHCDZRMNNEC-UHFFFAOYSA-N 1 0 359.409 3.057 50 30 FGEARO Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000019216323 494437828 /nfs/dbraw/zinc/43/78/28/494437828.db2.gz FOGUQZQLBQZDJE-INIZCTEOSA-N 1 0 374.462 3.180 50 30 FGEARO CN(Cc1cc(C#CCO)cs1)[C@@H]1CCC[N@H+](CCc2ccccc2)C1 ZINC000019227388 494438226 /nfs/dbraw/zinc/43/82/26/494438226.db2.gz VGQZJFRUXCXYDP-OAQYLSRUSA-N 1 0 368.546 3.231 50 30 FGEARO CC(C)[N@@H+]1CCN(Cc2ccccc2C#Cc2ccccc2)C[C@@H]1CCO ZINC000023358102 494561685 /nfs/dbraw/zinc/56/16/85/494561685.db2.gz MAPWAZBGJWESGX-DEOSSOPVSA-N 1 0 362.517 3.363 50 30 FGEARO CC(C)C[N@@H+]1CCN(Cc2ccc(-c3ccccc3C#N)o2)C[C@@H]1CCO ZINC000215955153 496985014 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C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](C)C4CCN(C)CC4)[C@H]3C[C@@H]12 ZINC000004028430 219535096 /nfs/dbraw/zinc/53/50/96/219535096.db2.gz WNMJQUYXUIYGDN-OUUKCGNVSA-N 1 0 360.542 3.327 50 30 FGEARO Cc1ccc(NC(=S)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)c(C)c1 ZINC000004574652 219587892 /nfs/dbraw/zinc/58/78/92/219587892.db2.gz BDAHDAHNLSXIPG-UHFFFAOYSA-N 1 0 374.554 3.027 50 30 FGEARO CC[C@H]1C(c2ccccc2)[N+](=O)[C@@](C)(C(=O)c2ccc(OC)cc2)N1O ZINC000005443384 219679783 /nfs/dbraw/zinc/67/97/83/219679783.db2.gz RXOQXWFSOPJIBM-PXNSSMCTSA-N 1 0 354.406 3.077 50 30 FGEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]C1CCCC1)C2 ZINC000014733395 220130694 /nfs/dbraw/zinc/13/06/94/220130694.db2.gz JQGPPJMNSAVORK-KRWDZBQOSA-N 1 0 356.514 3.085 50 30 FGEARO C=C(C)CN1CC[NH+](C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1 ZINC000019372163 220253579 /nfs/dbraw/zinc/25/35/79/220253579.db2.gz HETUHZIXJNDASD-LJQANCHMSA-N 1 0 363.505 3.349 50 30 FGEARO N#Cc1cccc(C[NH2+]CC2(c3ccc4c(c3)OCO4)CCOCC2)c1 ZINC000058161356 221100710 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CC(C)(O)C#Cc1ccc(C[NH+]2CCC(Oc3cccnc3)CC2)s1 ZINC000670458517 571355629 /nfs/dbraw/zinc/35/56/29/571355629.db2.gz FNKBSLJXKIMLJE-UHFFFAOYSA-N 1 0 356.491 3.309 50 30 FGEARO O=C(C[n+]1cc(Br)cc(Br)c1)c1ccccc1 ZINC000001668328 219415394 /nfs/dbraw/zinc/41/53/94/219415394.db2.gz VMYPUGMMFLQSEE-UHFFFAOYSA-N 1 0 356.037 3.382 50 30 FGEARO O=C(C[N+]12CCN(CC1)CC2)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000006648930 219742637 /nfs/dbraw/zinc/74/26/37/219742637.db2.gz LLRLWULZNDYTPT-UHFFFAOYSA-O 1 0 372.876 3.217 50 30 FGEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]Cc4ccc(F)cc4)[C@H]3[C@@H]3O[C@]312 ZINC000012659907 220016897 /nfs/dbraw/zinc/01/68/97/220016897.db2.gz LXVOWNYHSOFXRJ-YYFJKRLYSA-N 1 0 373.468 3.441 50 30 FGEARO C=CCSc1nnc([C@H]2CCC[N@@H+](Cc3ccc(OC)cc3O)C2)n1C ZINC000014981056 220138685 /nfs/dbraw/zinc/13/86/85/220138685.db2.gz FIKQKMIUCXEKNA-HNNXBMFYSA-N 1 0 374.510 3.187 50 30 FGEARO CCC[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccc(OCC)c(OC)c3)c2C1 ZINC000018241836 220229607 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C=CCOc1ccccc1NC(=O)N1CCCO[C@@H](C[NH+]2CCCCC2)C1 ZINC000299782684 497921757 /nfs/dbraw/zinc/92/17/57/497921757.db2.gz YLWWUCOIIZMCBN-SFHVURJKSA-N 1 0 373.497 3.360 50 30 FGEARO Cc1cc([C@H]2CCCN2C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)on1 ZINC000329139413 499053499 /nfs/dbraw/zinc/05/34/99/499053499.db2.gz IVXOLJIZNHLRHO-GOSISDBHSA-N 1 0 369.469 3.346 50 30 FGEARO C=CCOc1ccccc1CN1CC[N@H+](Cc2cccs2)[C@H](CCO)C1 ZINC000020452574 519070651 /nfs/dbraw/zinc/07/06/51/519070651.db2.gz XSYJURNRLYTCPP-LJQANCHMSA-N 1 0 372.534 3.382 50 30 FGEARO CCOc1ccc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1 ZINC000017027239 521073498 /nfs/dbraw/zinc/07/34/98/521073498.db2.gz UZOKOGXFQRRFRV-UHFFFAOYSA-O 1 0 362.453 3.426 50 30 FGEARO C[C@H](C(=O)Nc1ccc(C#N)cc1)[N@H+](C)[C@H](C)c1ccc(-n2cncn2)cc1 ZINC000103421819 570849607 /nfs/dbraw/zinc/84/96/07/570849607.db2.gz BCXSVFDWHPSWLR-HZPDHXFCSA-N 1 0 374.448 3.159 50 30 FGEARO C[C@@H]1CCC(=O)N1c1ccc(N2CCC([NH+]3CCC(C#N)CC3)CC2)cc1 ZINC000063871064 221144850 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O=C(C[n+]1nc(-c2ccncc2)n2c1CCCCC2)c1ccc(Cl)cc1 ZINC000048554304 493837474 /nfs/dbraw/zinc/83/74/74/493837474.db2.gz ZRWNCYLSPCFEMT-UHFFFAOYSA-N 1 0 367.860 3.495 50 30 FGEARO C[N@@H+]1CCN(CCC(=O)Nc2ccc(C#N)c(Cl)c2)C2(CCCCC2)C1 ZINC000081597270 493925737 /nfs/dbraw/zinc/92/57/37/493925737.db2.gz CTVCUZRZNZMCDI-UHFFFAOYSA-N 1 0 374.916 3.491 50 30 FGEARO C[C@@H]1CN(C(=O)c2ccc(C[NH2+]Cc3ccc(C#N)cc3)cc2)C[C@@H](C)O1 ZINC000063560617 494064337 /nfs/dbraw/zinc/06/43/37/494064337.db2.gz JYLCJGPEKZGYDR-IAGOWNOFSA-N 1 0 363.461 3.097 50 30 FGEARO COc1ccc([C@@H]2CN(c3cccc(C#N)n3)[C@H]3[C@@H]2[NH+]2CCC3CC2)cc1 ZINC000072151572 494135328 /nfs/dbraw/zinc/13/53/28/494135328.db2.gz HDLDIRSKYYMXOW-KSEOMHKRSA-N 1 0 360.461 3.028 50 30 FGEARO COc1ccccc1[C@H]1CN(c2cccc(C#N)n2)[C@H]2[C@@H]1[NH+]1CCC2CC1 ZINC000072164591 494140975 /nfs/dbraw/zinc/14/09/75/494140975.db2.gz UZRXEPVMOSCTQY-STZQEDGTSA-N 1 0 360.461 3.028 50 30 FGEARO COc1ccc([C@@H]2CN(c3ncccc3C#N)[C@H]3[C@@H]2[NH+]2CCC3CC2)cc1 ZINC000072168259 494141954 /nfs/dbraw/zinc/14/19/54/494141954.db2.gz WQHVQUPEYHHWMK-PWRODBHTSA-N 1 0 360.461 3.028 50 30 FGEARO CC(C)[NH+]1CCC(CN2CCc3nc[nH]c3[C@H]2c2cccc(C#N)c2)CC1 ZINC000072476905 494181357 /nfs/dbraw/zinc/18/13/57/494181357.db2.gz LRCAZNCLOQTRBP-JOCHJYFZSA-N 1 0 363.509 3.349 50 30 FGEARO C=CCOc1c(Cl)cc(C[NH2+]CCCN2CCCC2=O)cc1OC ZINC000013727899 494295483 /nfs/dbraw/zinc/29/54/83/494295483.db2.gz IRACOYCNMJRWSI-UHFFFAOYSA-N 1 0 352.862 3.016 50 30 FGEARO N#Cc1nccnc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020231000 494469173 /nfs/dbraw/zinc/46/91/73/494469173.db2.gz CHOOTEGPSYFPEQ-UHFFFAOYSA-N 1 0 355.445 3.260 50 30 FGEARO N#Cc1cccnc1N1CCC2(CC1)c1ccccc1[C@@H]([NH+]1CCCC1)[C@@H]2O ZINC000020481564 494474723 /nfs/dbraw/zinc/47/47/23/494474723.db2.gz RGZJSQXYYNQVHZ-RTWAWAEBSA-N 1 0 374.488 3.003 50 30 FGEARO Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@@H](c1ccsc1)[NH+](C)C ZINC000025330794 494724067 /nfs/dbraw/zinc/72/40/67/494724067.db2.gz YTLCVLSTGIOQAU-INIZCTEOSA-N 1 0 368.462 3.345 50 30 FGEARO C=CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)Cc1cccc(OC)c1 ZINC000036098550 518989672 /nfs/dbraw/zinc/98/96/72/518989672.db2.gz HMASPZMBDAAIPY-FQEVSTJZSA-N 1 0 359.441 3.400 50 30 FGEARO C=CCn1cc(C[NH2+][C@H]2CCCN(C3Cc4ccccc4C3)C2)c(C)n1 ZINC000020255324 519282777 /nfs/dbraw/zinc/28/27/77/519282777.db2.gz WTIXBAKNOFSIGX-NRFANRHFSA-N 1 0 350.510 3.099 50 30 FGEARO