smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCc1ccc(OC[C@@H](O)C[NH+]2CCC(Cc3ccccc3)CC2)c(OC)c1 ZINC000005073689 519139886 /nfs/dbraw/zinc/13/98/86/519139886.db2.gz POXGDXUMCZNRCN-QHCPKHFHSA-N 1 0 395.543 4.118 50 30 GIEARO CC(C)c1ccc(OCC(=O)ONC(=[NH2+])Cc2cccc3ccccc32)cc1 ZINC000004819736 519838096 /nfs/dbraw/zinc/83/80/96/519838096.db2.gz BXTKZZMTYQWALW-UHFFFAOYSA-N 1 0 376.456 4.400 50 30 GIEARO CCOc1ccc(-c2csc(C(=O)OC)c2/[NH+]=C/N(C)C)cc1OCC ZINC000100025592 520813509 /nfs/dbraw/zinc/81/35/09/520813509.db2.gz PLKWMNOCDRWBMN-UDWIEESQSA-N 1 0 376.478 4.221 50 30 GIEARO CCN(CC)c1ccc(/C=[NH+]/N2CCN(Cc3ccccc3Cl)CC2)cc1 ZINC000019771360 520883681 /nfs/dbraw/zinc/88/36/81/520883681.db2.gz IEFBPLMVUXKBJU-JJIBRWJFSA-N 1 0 384.955 4.338 50 30 GIEARO COc1cc2c(cc1OC)C(=O)/C(=C/C1CC[NH+](Cc3ccccc3)CC1)C2 ZINC000000597028 570210661 /nfs/dbraw/zinc/21/06/61/570210661.db2.gz LPMOTUSFDTTWJL-UDWIEESQSA-N 1 0 377.484 4.281 50 30 GIEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)CC)c1ccnc2ccc(OC)cc21 ZINC000001006352 570251439 /nfs/dbraw/zinc/25/14/39/570251439.db2.gz GWLWQRRMIMIZSS-ACNPPRPFSA-N 1 0 380.488 4.134 50 30 GIEARO CCc1ccc(NC(=O)C[n+]2c3ccc(F)c(F)c3n3c2CCCCC3)cc1 ZINC000015953128 570300084 /nfs/dbraw/zinc/30/00/84/570300084.db2.gz NTNBNCDWIJAULG-UHFFFAOYSA-O 1 0 384.450 4.135 50 30 GIEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)OCC)c1ccnc2ccc(OC)cc21 ZINC000001024784 570747312 /nfs/dbraw/zinc/74/73/12/570747312.db2.gz NSBRKSWSLRQPJW-LYZACZEUSA-N 1 0 396.487 4.354 50 30 GIEARO CN(C)c1ccc(/C=[NH+]/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019682381 571028200 /nfs/dbraw/zinc/02/82/00/571028200.db2.gz RNIQDJHIYCOASO-ZXVVBBHZSA-N 1 0 396.538 4.474 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](C)[C@H](C)[C@@H](O)c4ccccc4)[C@H]3C[C@@H]12 ZINC000004083719 817501867 /nfs/dbraw/zinc/50/18/67/817501867.db2.gz RNTVEMBMXUXGLJ-ROOUNICHSA-N 1 0 397.559 4.355 50 30 GIEARO CC[NH+](CC)CCn1c2ccccc2nc1/N=C/c1ccc(OC)c(OC)c1 ZINC000004741741 204071577 /nfs/dbraw/zinc/07/15/77/204071577.db2.gz IDWXSYOFSJTKCL-XQNSMLJCSA-N 1 0 380.492 4.146 50 30 GIEARO C=CC[C@@H]1C=CC[C@H](CC=C)[N@H+]1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000005188482 204117632 /nfs/dbraw/zinc/11/76/32/204117632.db2.gz SBHWYMPHTLLVGA-AGIUHOORSA-N 1 0 375.328 4.332 50 30 GIEARO Cc1cccc(OCc2ccc(-c3nc(C#N)c(NCCC[NH+](C)C)o3)o2)c1 ZINC000008844541 204291801 /nfs/dbraw/zinc/29/18/01/204291801.db2.gz LGCFZZAXKLRQMR-UHFFFAOYSA-N 1 0 380.448 4.057 50 30 GIEARO C[NH+](C)CCCN(C(=O)c1ccc(C#N)cc1)c1nc2c(cccc2Cl)s1 ZINC000004359786 205745631 /nfs/dbraw/zinc/74/56/31/205745631.db2.gz QCYJTEXKVJBOAF-UHFFFAOYSA-N 1 0 398.919 4.420 50 30 GIEARO C=CCOc1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCCC2)cc1 ZINC000012062597 519026023 /nfs/dbraw/zinc/02/60/23/519026023.db2.gz NXHKQVQWPOYGCF-QHCPKHFHSA-N 1 0 394.515 4.217 50 30 GIEARO CC(C)Cc1ccc(CN2CCC[C@H]([NH2+]Cc3ccc(C#CCO)s3)C2)cc1 ZINC000020472705 519437268 /nfs/dbraw/zinc/43/72/68/519437268.db2.gz BWMKKKLUSDHHBS-QFIPXVFZSA-N 1 0 396.600 4.045 50 30 GIEARO CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019884417 519840227 /nfs/dbraw/zinc/84/02/27/519840227.db2.gz JAPUFXWPQOLQJE-IBGZPJMESA-N 1 0 398.528 4.011 50 30 GIEARO CCOc1ccc(C(=O)[C@@H](C)[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1 ZINC000016994546 520920944 /nfs/dbraw/zinc/92/09/44/520920944.db2.gz PYQOUYVOMQZWBG-MRXNPFEDSA-N 1 0 379.455 4.371 50 30 GIEARO C[C@H]1C[C@H](OC[C@H](S)C[NH+]2CCN(c3ccccc3)CC2)CC(C)(C)C1 ZINC000057600733 524936448 /nfs/dbraw/zinc/93/64/48/524936448.db2.gz YQXCQOOCMWBICS-SESVDKBCSA-N 1 0 376.610 4.338 50 30 GIEARO O=C(N=C(Nc1ccccc1)N1CC[NH+](C2CCCCC2)CC1)c1ccccc1 ZINC000032946307 527660180 /nfs/dbraw/zinc/66/01/80/527660180.db2.gz YKLWFYHUDXFDKV-UHFFFAOYSA-N 1 0 390.531 4.245 50 30 GIEARO COc1ccc(-c2cc[n+](CC(=O)c3cccc4ccccc43)cn2)cc1OC ZINC000006247735 570473843 /nfs/dbraw/zinc/47/38/43/570473843.db2.gz ZMWYGGBVPRZFHH-UHFFFAOYSA-N 1 0 385.443 4.089 50 30 GIEARO CC[NH+](CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(cccc2C)s1 ZINC000004359460 570705714 /nfs/dbraw/zinc/70/57/14/570705714.db2.gz IXWBBVNGPRFANJ-UHFFFAOYSA-N 1 0 392.528 4.465 50 30 GIEARO N#Cc1cc(NC2CC[NH+](Cc3cccnc3)CC2)nc2ccc(Cl)cc12 ZINC000170616203 570873882 /nfs/dbraw/zinc/87/38/82/570873882.db2.gz MZWMUXMOBWMMRE-UHFFFAOYSA-N 1 0 377.879 4.231 50 30 GIEARO CC(C)Oc1ccc(NC(=O)N[C@H](C)[C@H](c2ccccc2)[NH+](C)C)cc1C#N ZINC000170617032 570874751 /nfs/dbraw/zinc/87/47/51/570874751.db2.gz NQYINTMXXFMPSJ-IIBYNOLFSA-N 1 0 380.492 4.158 50 30 GIEARO C=CCC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104984022 570911038 /nfs/dbraw/zinc/91/10/38/570911038.db2.gz LTYVRHMSOYMCLR-FCHUYYIVSA-N 1 0 382.479 4.148 50 30 GIEARO COc1ccccc1N(C)C1=N/C(=[N+](/C)c2ccccc2OC)c2ccccc21 ZINC000003186824 817420272 /nfs/dbraw/zinc/42/02/72/817420272.db2.gz DNZGVAIEPCWJIL-UHFFFAOYSA-N 1 0 386.475 4.321 50 30 GIEARO C=CCn1c2ccc(C)cc2cc(C[N@@H+](C)[C@@H](C)c2c(C)nn(C)c2C)c1=O ZINC000014983019 818280604 /nfs/dbraw/zinc/28/06/04/818280604.db2.gz NOJXTFSMABFLNT-KRWDZBQOSA-N 1 0 378.520 4.039 50 30 GIEARO C=CCn1c2ccc(C)cc2cc(C[N@@H+](C)[C@H](C)c2c(C)nn(C)c2C)c1=O ZINC000014983016 818280829 /nfs/dbraw/zinc/28/08/29/818280829.db2.gz NOJXTFSMABFLNT-QGZVFWFLSA-N 1 0 378.520 4.039 50 30 GIEARO CN(C)c1ccc([C@H](CNc2oc(-c3cccs3)nc2C#N)[NH+](C)C)cc1 ZINC000027991015 820303069 /nfs/dbraw/zinc/30/30/69/820303069.db2.gz VTCLHDJSHKSUDI-KRWDZBQOSA-N 1 0 381.505 4.056 50 30 GIEARO Cc1nc(SCC(=O)Nc2ccc(C[NH+]3CCCC3)cc2)c(C#N)c(C)c1C ZINC000008707722 204285072 /nfs/dbraw/zinc/28/50/72/204285072.db2.gz ZPYGBBLTZAPJPZ-UHFFFAOYSA-N 1 0 394.544 4.205 50 30 GIEARO N#Cc1ccc(OCC[N@@H+](CCCO)Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000078772633 205375889 /nfs/dbraw/zinc/37/58/89/205375889.db2.gz YDOHOKXMSPASBP-UHFFFAOYSA-N 1 0 379.287 4.128 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+](C)[C@@H](C)[C@@H](O)c4ccccc4)[C@H]3C[C@@H]12 ZINC000027430550 206014154 /nfs/dbraw/zinc/01/41/54/206014154.db2.gz RNTVEMBMXUXGLJ-FYAUDMOQSA-N 1 0 397.559 4.355 50 30 GIEARO C#CCOc1cccc(NC(=O)N2CCC(CC[N@@H+](CC)CC(C)C)CC2)c1 ZINC000095459686 518331976 /nfs/dbraw/zinc/33/19/76/518331976.db2.gz MNPBYMWSEVPQBA-UHFFFAOYSA-N 1 0 385.552 4.311 50 30 GIEARO C=C(C)[C@@H]1CC=C(C[N@H+]2CCc3nnc(CCc4ccccc4)n3CC2)CC1 ZINC000012040018 518645499 /nfs/dbraw/zinc/64/54/99/518645499.db2.gz GYWHBKAVGKXEOX-JOCHJYFZSA-N 1 0 376.548 4.224 50 30 GIEARO CCCCCCC[NH2+]Cc1ccc(OCC(=O)NC(C)(C)C)c(OCC)c1 ZINC000102568120 520057843 /nfs/dbraw/zinc/05/78/43/520057843.db2.gz KOHOVPZKUAGVNF-UHFFFAOYSA-N 1 0 378.557 4.439 50 30 GIEARO CCCCc1n(C)c(=O)c2c3ccccc3sc2[n+]1CC(=O)c1ccccc1 ZINC000019878835 521288523 /nfs/dbraw/zinc/28/85/23/521288523.db2.gz FGRVJADLMWCJQI-UHFFFAOYSA-N 1 0 391.516 4.266 50 30 GIEARO Cc1cccc(C)c1NC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2 ZINC000016995160 524282866 /nfs/dbraw/zinc/28/28/66/524282866.db2.gz XTWXDDOUUNEFDF-UHFFFAOYSA-O 1 0 380.899 4.298 50 30 GIEARO COc1ccccc1OCC[N@H+](C)CCC[C@@]1(C#N)CCOc2ccccc21 ZINC000000627634 524670986 /nfs/dbraw/zinc/67/09/86/524670986.db2.gz KZLUCCANDBUTHX-QHCPKHFHSA-N 1 0 380.488 4.030 50 30 GIEARO C[S+](C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000097982997 525360164 /nfs/dbraw/zinc/36/01/64/525360164.db2.gz IBZFGPNWHZNASB-UHFFFAOYSA-N 1 0 377.214 4.306 50 30 GIEARO C[C@@H]1C[C@H](OC[C@H](S)C[NH+]2CCN(c3ccccc3)CC2)CC(C)(C)C1 ZINC000057600731 525457727 /nfs/dbraw/zinc/45/77/27/525457727.db2.gz YQXCQOOCMWBICS-HLAWJBBLSA-N 1 0 376.610 4.338 50 30 GIEARO C[C@@H]1C[C@H](OC[C@@H](S)C[NH+]2CCN(c3ccc(F)cc3)CC2)CC(C)(C)C1 ZINC000017201353 525457857 /nfs/dbraw/zinc/45/78/57/525457857.db2.gz BTIQAQKFOTYDAV-QMMLZNLJSA-N 1 0 394.600 4.478 50 30 GIEARO CCN(CCC#N)c1ccc(C[NH2+]CCCn2cnc3ccccc32)c(C)c1 ZINC000007985261 528396846 /nfs/dbraw/zinc/39/68/46/528396846.db2.gz WNHFMGTXIGPCNJ-UHFFFAOYSA-N 1 0 375.520 4.265 50 30 GIEARO C=CC[NH2+]CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccc(OC)cc1 ZINC000006047830 570223823 /nfs/dbraw/zinc/22/38/23/570223823.db2.gz ZREDZKWQKIVMMP-DEOSSOPVSA-N 1 0 399.494 4.302 50 30 GIEARO Cc1cc(Cl)ccc1C(=O)[C@H]1CCC[N@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000012437505 570237766 /nfs/dbraw/zinc/23/77/66/570237766.db2.gz WANLQXQWCAYCOO-NRFANRHFSA-N 1 0 395.930 4.477 50 30 GIEARO CCN(CC)c1ccc(/C=[NH+]/N2CCN(Cc3ccc(C)cc3C)CC2)cc1 ZINC000020191121 570246547 /nfs/dbraw/zinc/24/65/47/570246547.db2.gz SMDDHFTUQRDLKR-XIEYBQDHSA-N 1 0 378.564 4.301 50 30 GIEARO C=C(C)C[NH+]1CCN(c2cc(C(C)(C)C)nc3c(-c4ccccc4)cnn32)CC1 ZINC000002208247 570252835 /nfs/dbraw/zinc/25/28/35/570252835.db2.gz JVGVSRKCDKQOIG-UHFFFAOYSA-N 1 0 389.547 4.392 50 30 GIEARO CCCCCCC[N@H+](CC)CCC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1 ZINC000008214402 570524275 /nfs/dbraw/zinc/52/42/75/570524275.db2.gz ALOBUEHUHMBRLE-HXUWFJFHSA-N 1 0 384.586 4.164 50 30 fda GIEARO COc1ccc(-c2nn(-c3ccccc3F)cc2C[NH+]2CCC(C#N)CC2)cc1 ZINC000072480413 570882451 /nfs/dbraw/zinc/88/24/51/570882451.db2.gz DVCVFGJEBKXJQZ-UHFFFAOYSA-N 1 0 390.462 4.423 50 30 GIEARO C=CC[N@H+]1CC[C@@H](Cn2cnc(-c3ccccc3)c2-c2cnc(CCC)nc2)C1 ZINC000065407027 571000675 /nfs/dbraw/zinc/00/06/75/571000675.db2.gz DTMBQICMRJPGMN-LJQANCHMSA-N 1 0 387.531 4.468 50 30 GIEARO CC(C)CNC(=O)C1CC[NH+](Cc2ccc(-c3ccccc3C#N)cc2)CC1 ZINC000012755241 571006424 /nfs/dbraw/zinc/00/64/24/571006424.db2.gz CHPQZLNHXCFOKF-UHFFFAOYSA-N 1 0 375.516 4.209 50 30 GIEARO CC(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)cc1 ZINC000004275308 571040704 /nfs/dbraw/zinc/04/07/04/571040704.db2.gz UZPKHDFYEWUZQP-UHFFFAOYSA-N 1 0 381.501 4.234 50 30 GIEARO COc1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)cc1OC ZINC000003236855 817425620 /nfs/dbraw/zinc/42/56/20/817425620.db2.gz WJSZYQCPEYEMBL-UHFFFAOYSA-N 1 0 399.516 4.049 50 30 GIEARO C=C[C@H]1C[N@H+]2CC[C@@H]1C[C@H]2[C@H](OC(=O)CC)c1ccnc2ccc(OC)cc21 ZINC000004631028 817533371 /nfs/dbraw/zinc/53/33/71/817533371.db2.gz GWLWQRRMIMIZSS-ZTAAAQKDSA-N 1 0 380.488 4.134 50 30 GIEARO CC1(C)Cc2c(cnn2-c2ccccc2)[C@H]([NH2+]Cc2ccc(C#CCCO)cc2)C1 ZINC000012112228 818143126 /nfs/dbraw/zinc/14/31/26/818143126.db2.gz FDBOEQINLBHLSV-XMMPIXPASA-N 1 0 399.538 4.410 50 30 GIEARO C#Cc1cccc(C(=O)N(CC)CC2CC[NH+](CCc3ccccc3C)CC2)c1 ZINC000012207652 818146890 /nfs/dbraw/zinc/14/68/90/818146890.db2.gz RUNHSJXAGDYNOR-UHFFFAOYSA-N 1 0 388.555 4.393 50 30 GIEARO Cc1ccc(-c2nc(C#N)c(NC[C@H](c3ccc(N(C)C)cc3)[NH+](C)C)o2)cc1 ZINC000027991038 820302941 /nfs/dbraw/zinc/30/29/41/820302941.db2.gz AAVOIRJXULUILF-OAQYLSRUSA-N 1 0 389.503 4.303 50 30 GIEARO C=CC[C@@H]1C=CC[C@@H](CC=C)[N@H+]1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000005188465 204118244 /nfs/dbraw/zinc/11/82/44/204118244.db2.gz SBHWYMPHTLLVGA-UPJWGTAASA-N 1 0 375.328 4.332 50 30 GIEARO Cc1ncc(C[N@H+](C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)s1 ZINC000040149556 205058259 /nfs/dbraw/zinc/05/82/59/205058259.db2.gz JVVKTUVQBMQUDC-UHFFFAOYSA-N 1 0 388.562 4.114 50 30 GIEARO C=C(C)CN(CC)C(=O)C1CC[NH+](C2CCN(Cc3ccccc3C)CC2)CC1 ZINC000071278893 518591788 /nfs/dbraw/zinc/59/17/88/518591788.db2.gz WQRWYMXEDSPUIZ-UHFFFAOYSA-N 1 0 397.607 4.096 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccccc5)CC4)[C@H]3C[C@H]12 ZINC000059410465 518662011 /nfs/dbraw/zinc/66/20/11/518662011.db2.gz RKKGCRDYLZFHLX-FYEJASGKSA-N 1 0 394.559 4.123 50 30 GIEARO C=CCOc1ccccc1CN(C(=S)NCC[NH+](C)C)c1ccc(C)c(C)c1 ZINC000020623390 519068202 /nfs/dbraw/zinc/06/82/02/519068202.db2.gz GZUAWZSYKUSNPU-UHFFFAOYSA-N 1 0 397.588 4.311 50 30 GIEARO CCCCCCCC[NH2+]Cc1ccc(OCC(=O)NC(C)(C)C)c(OC)c1 ZINC000102561840 520037943 /nfs/dbraw/zinc/03/79/43/520037943.db2.gz YPXRWBMRFRLQBQ-UHFFFAOYSA-N 1 0 378.557 4.439 50 30 GIEARO COc1ccc(C(=O)/C=C\c2ccc(NC(C)=O)cc2)cc1C[NH+]1CCCC1 ZINC000096765872 523545070 /nfs/dbraw/zinc/54/50/70/523545070.db2.gz ZKOKXXLEZCEGMT-XFFZJAGNSA-N 1 0 378.472 4.146 50 30 GIEARO Cc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c(C)c1 ZINC000013786362 525094240 /nfs/dbraw/zinc/09/42/40/525094240.db2.gz CVIKVBKWGIJDMD-UHFFFAOYSA-O 1 0 380.899 4.298 50 30 GIEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)COc1ccc(Cl)cc1Cl ZINC000004725379 526813934 /nfs/dbraw/zinc/81/39/34/526813934.db2.gz CDMYJZHTVZUUQJ-UHFFFAOYSA-N 1 0 387.650 4.084 50 30 GIEARO O=C(Cn1c(-c2ccc(Cl)cc2)c[n+]2ccccc12)c1ccc([N+](=O)[O-])cc1 ZINC000017124580 527193678 /nfs/dbraw/zinc/19/36/78/527193678.db2.gz NJBMPHYUXANHTJ-UHFFFAOYSA-N 1 0 392.822 4.338 50 30 GIEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1ccccc1 ZINC000013778568 527193729 /nfs/dbraw/zinc/19/37/29/527193729.db2.gz XXMDQLUOPQMYTK-UHFFFAOYSA-O 1 0 387.290 4.334 50 30 GIEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)OCC)c1ccnc2ccc(OC)cc21 ZINC000004618164 570674932 /nfs/dbraw/zinc/67/49/32/570674932.db2.gz NSBRKSWSLRQPJW-FHTPNYMGSA-N 1 0 396.487 4.354 50 30 GIEARO CC(C)Oc1ccc(NC(=O)N[C@@H](C)[C@@H](c2ccccc2)[NH+](C)C)cc1C#N ZINC000170617027 570874605 /nfs/dbraw/zinc/87/46/05/570874605.db2.gz NQYINTMXXFMPSJ-KKSFZXQISA-N 1 0 380.492 4.158 50 30 GIEARO C[C@@H]1CCCC[N@@H+]1Cc1ccc(CNC(=O)CCc2ccc(C#N)cc2)cc1 ZINC000032930270 570942543 /nfs/dbraw/zinc/94/25/43/570942543.db2.gz SYMUXYRMFLOATO-LJQANCHMSA-N 1 0 375.516 4.182 50 30 GIEARO CCc1cccc2c1ncc(C#N)c2N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000032932692 570945744 /nfs/dbraw/zinc/94/57/44/570945744.db2.gz DHNNUAOOHGGWGX-UHFFFAOYSA-N 1 0 395.510 4.253 50 30 GIEARO C=C[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@H](OC(=O)CC)c1ccnc2ccc(OC)cc21 ZINC000004631029 571042208 /nfs/dbraw/zinc/04/22/08/571042208.db2.gz GWLWQRRMIMIZSS-RMZUICIMSA-N 1 0 380.488 4.134 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4ccccc4OC)[C@H]3C[C@@H]12 ZINC000004043549 817499121 /nfs/dbraw/zinc/49/91/21/817499121.db2.gz LYFSZLNQEISTTA-CXXHRNMOSA-N 1 0 383.532 4.142 50 30 GIEARO N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1 ZINC000012974875 818198513 /nfs/dbraw/zinc/19/85/13/818198513.db2.gz YHZBKKYRILPZDX-HRAATJIYSA-N 1 0 396.537 4.069 50 30 GIEARO C=CCOc1ccccc1C[NH+]1CCC2(C[C@@H]2C(=O)NCc2cccs2)CC1 ZINC000014992526 818280748 /nfs/dbraw/zinc/28/07/48/818280748.db2.gz HHHWHXFRQJAMOB-HXUWFJFHSA-N 1 0 396.556 4.231 50 30 GIEARO O=C(C[n+]1ccc(-c2ccccc2Cl)nc1)c1ccc(Br)cc1 ZINC000005717636 204149003 /nfs/dbraw/zinc/14/90/03/204149003.db2.gz YWBZSXDBYSEBHK-UHFFFAOYSA-N 1 0 388.672 4.335 50 30 GIEARO C[C@@H](Oc1ccccc1C#N)C(=O)NCc1ccccc1C[N@@H+]1CCCC[C@H]1C ZINC000036391825 205016467 /nfs/dbraw/zinc/01/64/67/205016467.db2.gz NSTQSQCBZNTYLE-RTBURBONSA-N 1 0 391.515 4.016 50 30 GIEARO CC[C@@H](Cn1cnc(-c2ccccc2)c1-c1ccc(C#N)cc1)[NH+]1CCN(C)CC1 ZINC000065373929 205232322 /nfs/dbraw/zinc/23/23/22/205232322.db2.gz XMCGHVZEADNPGS-QHCPKHFHSA-N 1 0 399.542 4.115 50 30 GIEARO COc1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)c(OC)c1 ZINC000019773013 523442165 /nfs/dbraw/zinc/44/21/65/523442165.db2.gz KKMQJNLMMYQLNA-KOEQRZSOSA-N 1 0 389.499 4.009 50 30 GIEARO COc1ccccc1OCC[N@H+](C)CCC[C@]1(C#N)CCOc2ccccc21 ZINC000005674879 524671045 /nfs/dbraw/zinc/67/10/45/524671045.db2.gz KZLUCCANDBUTHX-HSZRJFAPSA-N 1 0 380.488 4.030 50 30 GIEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@](CO)(CCc3ccccc3)C2)s1 ZINC000012094432 570235032 /nfs/dbraw/zinc/23/50/32/570235032.db2.gz WMUAWBJEBZXFJG-DEOSSOPVSA-N 1 0 397.584 4.078 50 30 GIEARO O=C(C[n+]1c2cc(C(F)(F)F)ccc2n2c1CCCCC2)Nc1ccccc1 ZINC000015973922 570303973 /nfs/dbraw/zinc/30/39/73/570303973.db2.gz YQKPVAIDOIAKQS-UHFFFAOYSA-O 1 0 388.413 4.313 50 30 GIEARO CC[NH+](CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2ccc(F)cc2s1 ZINC000005121861 570421677 /nfs/dbraw/zinc/42/16/77/570421677.db2.gz AZEUQQVBXFUALD-UHFFFAOYSA-N 1 0 396.491 4.296 50 30 GIEARO O=[N+]([O-])c1ccccc1C=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000239248146 570428578 /nfs/dbraw/zinc/42/85/78/570428578.db2.gz YDZTVMFLSZTBCN-UHFFFAOYSA-N 1 0 398.466 4.316 50 30 GIEARO C#Cc1cccc(NC(=O)N[C@@H]2CC[N@@H+](Cc3ccc(C(F)(F)F)cc3)C2)c1 ZINC000072285052 570474202 /nfs/dbraw/zinc/47/42/02/570474202.db2.gz HWRJZEPYRCFOLB-LJQANCHMSA-N 1 0 387.405 4.083 50 30 GIEARO C=CCOc1ccc(C[N@H+](C)C[C@@H](O)COc2cccc3ccccc32)cc1 ZINC000003390784 570864304 /nfs/dbraw/zinc/86/43/04/570864304.db2.gz XIKYZTGDAQDTNU-OAQYLSRUSA-N 1 0 377.484 4.276 50 30 GIEARO N#Cc1ccccc1Sc1ccccc1C(=O)N[C@@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000032931240 570945208 /nfs/dbraw/zinc/94/52/08/570945208.db2.gz LMRLEVMGMCWNEG-MOPGFXCFSA-N 1 0 377.513 4.066 50 30 GIEARO COc1ccc([C@@H](CNc2oc(-c3cccs3)nc2C#N)[NH+](C)C)cc1OC ZINC000027990728 820302873 /nfs/dbraw/zinc/30/28/73/820302873.db2.gz IFACGQDBWAGQTI-OAHLLOKOSA-N 1 0 398.488 4.007 50 30 GIEARO CC(NNc1[nH+]cc(C(F)(F)F)cc1Cl)=C1C(=O)c2ccccc2C1=O ZINC000002571145 203949781 /nfs/dbraw/zinc/94/97/81/203949781.db2.gz ACOIAYAKVVVCIU-UHFFFAOYSA-N 1 0 381.741 4.024 50 30 GIEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)c1ccc(Br)cc1 ZINC000016994935 527194339 /nfs/dbraw/zinc/19/43/39/527194339.db2.gz BHQMNILIJCDKQM-UHFFFAOYSA-N 1 0 382.281 4.034 50 30 GIEARO O=C(/C=C\c1cn(C[C@@H](O)C[NH+]2CCCCC2)c2ccccc12)c1ccccc1 ZINC000033513485 527659886 /nfs/dbraw/zinc/65/98/86/527659886.db2.gz FUQMWHMVNUKFRR-MBWOQUJGSA-N 1 0 388.511 4.384 50 30 GIEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)c1ccccc1Br ZINC000004860287 570349842 /nfs/dbraw/zinc/34/98/42/570349842.db2.gz GMTZKZDLLBOLCZ-UHFFFAOYSA-N 1 0 383.245 4.274 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000061996992 570559101 /nfs/dbraw/zinc/55/91/01/570559101.db2.gz RKKGCRDYLZFHLX-MXCHMSEPSA-N 1 0 394.559 4.123 50 30 GIEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[N@@H+]2CCC[C@H](C)C2)c1=O ZINC000012100310 570608763 /nfs/dbraw/zinc/60/87/63/570608763.db2.gz ATAWGMXIVINNTN-AWEZNQCLSA-N 1 0 390.911 4.003 50 30 GIEARO Cc1cccc(NC(=S)N[C@@H](C)[C@@H](c2ccccc2)N2CC[NH+](C)CC2)c1C ZINC000022928319 570631896 /nfs/dbraw/zinc/63/18/96/570631896.db2.gz YIIQGQGVJVFUGR-UGKGYDQZSA-N 1 0 396.604 4.378 50 30 GIEARO C=CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1cccn1Cc1ccccc1F ZINC000004354120 570691593 /nfs/dbraw/zinc/69/15/93/570691593.db2.gz CLLJZLFGGPOBEC-QFIPXVFZSA-N 1 0 388.527 4.087 50 30 GIEARO CC[NH+](CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2ccc(C)cc2s1 ZINC000004359432 570702013 /nfs/dbraw/zinc/70/20/13/570702013.db2.gz PFDJEISOKKPPOR-UHFFFAOYSA-N 1 0 392.528 4.465 50 30 GIEARO C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)C[n+]1ccccc1 ZINC000253617128 570735553 /nfs/dbraw/zinc/73/55/53/570735553.db2.gz JCXKLDMPWBYJSG-WUXPCJCZSA-N 1 0 394.579 4.483 50 30 GIEARO C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C[n+]1ccccc1 ZINC000253617127 570735723 /nfs/dbraw/zinc/73/57/23/570735723.db2.gz JCXKLDMPWBYJSG-DKFDVFDGSA-N 1 0 394.579 4.483 50 30 GIEARO CCOc1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1 ZINC000003185210 817420377 /nfs/dbraw/zinc/42/03/77/817420377.db2.gz LBQZTZWVZSZDBK-UHFFFAOYSA-N 1 0 375.492 4.451 50 30 GIEARO CCOc1ccc(OCC[NH2+]Cc2cn(CCC#N)nc2-c2ccccc2)cc1 ZINC000007985259 817976297 /nfs/dbraw/zinc/97/62/97/817976297.db2.gz FRHZADOJOOLCOA-UHFFFAOYSA-N 1 0 390.487 4.031 50 30 GIEARO C=CC[C@@H]1CC=C[C@@H](C)[N@@H+]1Cc1nc(-c2cc3c(c(OC)c2)OCO3)oc1C ZINC000011944672 818131339 /nfs/dbraw/zinc/13/13/39/818131339.db2.gz MXOBUWXVQOSKFE-RHSMWYFYSA-N 1 0 382.460 4.482 50 30 GIEARO Cc1cc(C)c(C#N)c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000022313713 818793546 /nfs/dbraw/zinc/79/35/46/818793546.db2.gz ISQHQAZJLUIKAT-UHFFFAOYSA-N 1 0 382.511 4.482 50 30 GIEARO Cc1cc(C)c(NC(=S)N2CCC([N@H+](C)C[C@@H]3CCCO3)CC2)c(C)c1 ZINC000008671405 204283897 /nfs/dbraw/zinc/28/38/97/204283897.db2.gz MCCIJRBAHQDPJL-IBGZPJMESA-N 1 0 375.582 4.104 50 30 GIEARO CCOc1ccc(C(=O)[C@H](C)[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1 ZINC000017209135 520923754 /nfs/dbraw/zinc/92/37/54/520923754.db2.gz UGDQZNYQLDQNSJ-KRWDZBQOSA-N 1 0 391.491 4.240 50 30 GIEARO CN1CC[NH+](CCC[C@]2(C#N)c3ccccc3CSc3ccccc32)CC1 ZINC000019368861 523899518 /nfs/dbraw/zinc/89/95/18/523899518.db2.gz CDORIGHJSQCZRG-QHCPKHFHSA-N 1 0 377.557 4.130 50 30 GIEARO Cc1cccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c1C ZINC000017207112 524605868 /nfs/dbraw/zinc/60/58/68/524605868.db2.gz WQSBWDKDFRHZFC-UHFFFAOYSA-O 1 0 380.899 4.298 50 30 GIEARO Cc1c([C@@H](C)[NH2+]Cc2ccc(C#CC(C)(C)O)s2)cnn1-c1cccc(F)c1 ZINC000012373501 525898404 /nfs/dbraw/zinc/89/84/04/525898404.db2.gz RPRVXDPWIPKEBA-OAHLLOKOSA-N 1 0 397.519 4.355 50 30 GIEARO [NH2+]=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O ZINC000100509598 526812870 /nfs/dbraw/zinc/81/28/70/526812870.db2.gz LBSRCOYMOTUWHH-AWEZNQCLSA-N 1 0 394.283 4.005 50 30 GIEARO O=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1ccc([N+](=O)[O-])cc1 ZINC000005738548 527194004 /nfs/dbraw/zinc/19/40/04/527194004.db2.gz JIUSGRPVPBMBLJ-UHFFFAOYSA-N 1 0 396.426 4.494 50 30 GIEARO Cc1c([C@@H](C)[NH2+]Cc2ccc(C#CC(C)(C)O)s2)cnn1-c1ccccc1 ZINC000011879477 570234441 /nfs/dbraw/zinc/23/44/41/570234441.db2.gz DSMLBFWCFFPSMP-MRXNPFEDSA-N 1 0 379.529 4.215 50 30 GIEARO CCN(CC)[P+](CNC(=O)c1ccccc1)(N(CC)CC)N(CC)CC ZINC000005002760 570393681 /nfs/dbraw/zinc/39/36/81/570393681.db2.gz BYZNSUMLPWXNCR-UHFFFAOYSA-O 1 0 381.525 4.162 50 30 GIEARO COc1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000252429327 570442434 /nfs/dbraw/zinc/44/24/34/570442434.db2.gz CYCFKJOMTSSBSV-UHFFFAOYSA-N 1 0 383.495 4.417 50 30 GIEARO C[NH+](C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(cccc2Cl)s1 ZINC000004359307 570701120 /nfs/dbraw/zinc/70/11/20/570701120.db2.gz NZLGWFVXFVKUSY-UHFFFAOYSA-N 1 0 384.892 4.030 50 30 GIEARO CC(C)/N=C(/c1cccs1)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000104136189 570896109 /nfs/dbraw/zinc/89/61/09/570896109.db2.gz JHJKMIPJJIPCAO-QOCHGBHMSA-N 1 0 389.952 4.405 50 30 GIEARO C=CCC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104984861 570911322 /nfs/dbraw/zinc/91/13/22/570911322.db2.gz PIXQWJWTGYJLKI-JTHBVZDNSA-N 1 0 394.515 4.018 50 30 GIEARO COc1ccc(/C=N/c2nc3ccccc3n2CC[NH+]2CCCCC2)cc1OC ZINC000002476240 203946552 /nfs/dbraw/zinc/94/65/52/203946552.db2.gz ANIHURQLTHZYBK-JJIBRWJFSA-N 1 0 392.503 4.290 50 30 GIEARO CCC(=O)c1ccc(NC(=O)C[n+]2cn(Cc3ccccc3)c3ccccc32)cc1 ZINC000005501030 204136457 /nfs/dbraw/zinc/13/64/57/204136457.db2.gz RDCJPSCAWJBUTK-UHFFFAOYSA-O 1 0 398.486 4.209 50 30 GIEARO C[C@H]1CCC[N@H+](Cc2ccccc2CNC(=O)CCc2ccc(C#N)cc2)C1 ZINC000036396316 205015706 /nfs/dbraw/zinc/01/57/06/205015706.db2.gz FMNQGRWINUEGBF-IBGZPJMESA-N 1 0 375.516 4.039 50 30 GIEARO C=CCc1ccc(OCCCN2CC[NH+](Cc3ccccc3)CC2)c(OC)c1 ZINC000020482139 519136227 /nfs/dbraw/zinc/13/62/27/519136227.db2.gz AZNUGNMQZYJDID-UHFFFAOYSA-N 1 0 380.532 4.010 50 30 GIEARO CCc1ccccc1NC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2 ZINC000017208441 521881090 /nfs/dbraw/zinc/88/10/90/521881090.db2.gz KRBFYQPVNZRCRL-UHFFFAOYSA-O 1 0 380.899 4.243 50 30 GIEARO [NH2+]=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000100059857 526812528 /nfs/dbraw/zinc/81/25/28/526812528.db2.gz YUWFPMJYIUKACA-AWEZNQCLSA-N 1 0 394.283 4.005 50 30 GIEARO O=C(C[n+]1nc(CNc2ccccc2)n2c1CCCCC2)c1ccc(Cl)cc1 ZINC000027028888 527196165 /nfs/dbraw/zinc/19/61/65/527196165.db2.gz NCSIDENVZBSHFG-UHFFFAOYSA-N 1 0 395.914 4.045 50 30 GIEARO C=CC[NH2+]Cc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000008470225 570221117 /nfs/dbraw/zinc/22/11/17/570221117.db2.gz OXUBQFFOUARVKT-UHFFFAOYSA-N 1 0 380.257 4.451 50 30 GIEARO CCc1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)[NH+]2CCCC2)cc1 ZINC000035673078 570412068 /nfs/dbraw/zinc/41/20/68/570412068.db2.gz BBAWIVIJAAUCCY-OAQYLSRUSA-N 1 0 387.487 4.420 50 30 GIEARO Cc1cc(C)c(CSc2nnc(NN=CC3=[NH+]Cc4ccccc43)[nH]2)c(C)c1 ZINC000009695025 570560828 /nfs/dbraw/zinc/56/08/28/570560828.db2.gz XKILNOCHZBESGA-FOKLQQMPSA-N 1 0 390.516 4.423 50 30 GIEARO C=CCC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000169678950 570599824 /nfs/dbraw/zinc/59/98/24/570599824.db2.gz PIXQWJWTGYJLKI-GMAHTHKFSA-N 1 0 394.515 4.018 50 30 GIEARO C[NH+](C)CCCN(C(=O)c1ccc(C#N)cc1)c1nc2ccc(Cl)cc2s1 ZINC000004359644 570706206 /nfs/dbraw/zinc/70/62/06/570706206.db2.gz HTUWKDSZQVKGKT-UHFFFAOYSA-N 1 0 398.919 4.420 50 30 GIEARO C[NH+](C)CCNc1oc(-c2ccc(OCc3ccc(Cl)cc3)cc2)nc1C#N ZINC000002399804 817387120 /nfs/dbraw/zinc/38/71/20/817387120.db2.gz QOTCRKSGINIGJC-UHFFFAOYSA-N 1 0 396.878 4.419 50 30 GIEARO C#Cc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCC[N@@H+]24)cc1 ZINC000012430567 818158600 /nfs/dbraw/zinc/15/86/00/818158600.db2.gz WALNIKVBKIKKSE-SSPYTLHUSA-N 1 0 390.914 4.259 50 30 GIEARO N#Cc1cccc(C[NH+]2CCC3(CC2)C[C@@H](CCOc2ccncc2)CCO3)c1 ZINC000575552401 823977270 /nfs/dbraw/zinc/97/72/70/823977270.db2.gz BEJCMOLORIWYNY-FQEVSTJZSA-N 1 0 391.515 4.184 50 30 GIEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]C1CCCCCC1)C2 ZINC000014741944 206247514 /nfs/dbraw/zinc/24/75/14/206247514.db2.gz KUVBMJYZADJDBM-FQEVSTJZSA-N 1 0 398.595 4.255 50 30 GIEARO COc1ccc(C[N@@H+]2CCC[C@@H](c3nnc(C4CCCCC4)[nH]3)C2)cc1C#N ZINC000095993106 206299751 /nfs/dbraw/zinc/29/97/51/206299751.db2.gz JZQUPKWMSJTKFH-GOSISDBHSA-N 1 0 379.508 4.112 50 30 GIEARO O=C(C[n+]1cc(-c2ccc(Br)cc2)n2c1CCC2)c1ccccc1 ZINC000003203778 206461238 /nfs/dbraw/zinc/46/12/38/206461238.db2.gz CERLQXZLCDNWRB-UHFFFAOYSA-N 1 0 382.281 4.034 50 30 GIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccs1 ZINC000020171971 207181831 /nfs/dbraw/zinc/18/18/31/207181831.db2.gz BKXOGYZZWFNIQF-LJQANCHMSA-N 1 0 398.528 4.058 50 30 GIEARO COc1ccc([C@@H](CNc2oc(-c3ccc(C)cc3)nc2C#N)[NH+](C)C)cc1 ZINC000027793567 207332417 /nfs/dbraw/zinc/33/24/17/207332417.db2.gz BSQUTIMSZBSMMX-HXUWFJFHSA-N 1 0 376.460 4.245 50 30 GIEARO C=C(Cl)COc1nc2cc(SC)ccc2cc1C[NH2+]CC1(C)COC1 ZINC000014984392 518650928 /nfs/dbraw/zinc/65/09/28/518650928.db2.gz PDAOUVQDSZCBLY-UHFFFAOYSA-N 1 0 378.925 4.214 50 30 GIEARO C=CCC(O)(CC=C)C[NH2+][C@@H]1CCCN(c2nc(C)c3ccc(C)cc3n2)CC1 ZINC000014953723 518688200 /nfs/dbraw/zinc/68/82/00/518688200.db2.gz SYGWWNZUNBHFDC-HXUWFJFHSA-N 1 0 394.563 4.078 50 30 GIEARO Cc1[nH]c2ccc(NC=c3c(C)c(C#N)c4nc5ccccc5n4c3=O)cc2[nH+]1 ZINC000016249483 527114019 /nfs/dbraw/zinc/11/40/19/527114019.db2.gz YBZCNDKEKDZAKG-BHGWPJFGSA-N 1 0 380.411 4.309 50 30 GIEARO O=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)Nc1cccc(C(F)(F)F)c1 ZINC000002529450 527194442 /nfs/dbraw/zinc/19/44/42/527194442.db2.gz 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Cc1ccccc1NC(=S)N[C@@H](C)[C@@H](c1ccccc1)N1CC[NH+](C)CC1 ZINC000022928333 570631970 /nfs/dbraw/zinc/63/19/70/570631970.db2.gz UIIRGULKCJQLCM-RXVVDRJESA-N 1 0 382.577 4.070 50 30 GIEARO C[NH+](C)CCO/N=C1\CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000257358567 570786071 /nfs/dbraw/zinc/78/60/71/570786071.db2.gz VDVFPECJIDUPKS-FETQJMKBSA-N 1 0 376.585 4.324 50 30 GIEARO C=CC[NH2+]Cc1cc(Cl)c(OCC(=O)Nc2ccc(C)cc2)c(OCC)c1 ZINC000040742313 570919045 /nfs/dbraw/zinc/91/90/45/570919045.db2.gz XAPDXMYMTUGJKC-UHFFFAOYSA-N 1 0 388.895 4.340 50 30 GIEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+]2CC[C@@H]3CCCC[C@@H]3C2)c1C#N ZINC000007607453 570998451 /nfs/dbraw/zinc/99/84/51/570998451.db2.gz HTOCIVCNPWYJSK-RBUKOAKNSA-N 1 0 394.519 4.069 50 30 GIEARO COc1cccc(C[N@H+](C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1 ZINC000013060627 818201971 /nfs/dbraw/zinc/20/19/71/818201971.db2.gz QLYGTFLHLWERNF-UHFFFAOYSA-N 1 0 397.544 4.358 50 30 GIEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]CCC1=CCCCC1)C2 ZINC000014542425 818249801 /nfs/dbraw/zinc/24/98/01/818249801.db2.gz RULXUYFBXZDCHR-HXUWFJFHSA-N 1 0 396.579 4.033 50 30 GIEARO N#Cc1c(NC(=O)C[NH2+][C@H]2CCCc3ccccc32)sc2c1CCCCC2 ZINC000058137437 823364178 /nfs/dbraw/zinc/36/41/78/823364178.db2.gz AZEYFOVFCDMJMG-IBGZPJMESA-N 1 0 379.529 4.494 50 30 GIEARO CC(C)[NH+](C(C)C)P(OCCC#N)OCCCCCNC(=O)C(F)(F)F ZINC000043215026 821377104 /nfs/dbraw/zinc/37/71/04/821377104.db2.gz OVFVLUKVODOLBV-UHFFFAOYSA-N 1 0 399.394 4.128 50 30 GIEARO Cc1c(C#N)c2nc3ccccc3n2c(NCC[NH+](C)C)c1Cc1ccccc1 ZINC000000639657 206311153 /nfs/dbraw/zinc/31/11/53/206311153.db2.gz DBRKXUIFNNVLRE-UHFFFAOYSA-N 1 0 383.499 4.232 50 30 GIEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](C)CC2)c1CCC(C)C ZINC000001467937 206383237 /nfs/dbraw/zinc/38/32/37/206383237.db2.gz HMDCHUJABWOXNP-UHFFFAOYSA-N 1 0 375.520 4.008 50 30 GIEARO C[N@@H+]1CCc2nc(SCc3cccnc3)c(C#N)c(-c3cccs3)c2C1 ZINC000020230564 207184798 /nfs/dbraw/zinc/18/47/98/207184798.db2.gz YLGVIZOIJISDDP-UHFFFAOYSA-N 1 0 378.526 4.357 50 30 GIEARO C=CC[C@@H]1CC=C[C@@H](C)[N@@H+]1Cc1c[nH]nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000012302810 207287765 /nfs/dbraw/zinc/28/77/65/207287765.db2.gz RMNVVGJGGQEZKT-CRAIPNDOSA-N 1 0 383.492 4.198 50 30 GIEARO CC[N@@H+]1C[C@@H](c2ccccc2)CC2(CCN(C(=O)c3ccccc3C#N)CC2)C1 ZINC000096132775 208268965 /nfs/dbraw/zinc/26/89/65/208268965.db2.gz DQJNVWRYMSQKRE-QFIPXVFZSA-N 1 0 387.527 4.290 50 30 GIEARO COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC[NH+](C)C)n2)cc1 ZINC000096346460 208310064 /nfs/dbraw/zinc/31/00/64/208310064.db2.gz CBXVEERJLYMHLC-UHFFFAOYSA-N 1 0 381.423 4.301 50 30 GIEARO Cc1ccc2[nH]c([C@H]([NH2+]C3CCN(c4cc(C#N)ccn4)CC3)C(C)C)nc2c1 ZINC000095520538 136181239 /nfs/dbraw/zinc/18/12/39/136181239.db2.gz DDZSARQFDHRSFK-JOCHJYFZSA-N 1 0 388.519 4.094 50 30 GIEARO CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019884419 519839549 /nfs/dbraw/zinc/83/95/49/519839549.db2.gz JAPUFXWPQOLQJE-LJQANCHMSA-N 1 0 398.528 4.011 50 30 GIEARO O=C(NC[C@@H]1CCC[N@H+](Cc2ccccc2C#Cc2ccccc2)C1)c1ccco1 ZINC000014971957 526514762 /nfs/dbraw/zinc/51/47/62/526514762.db2.gz JJPZNXCKGAYQCE-QFIPXVFZSA-N 1 0 398.506 4.321 50 30 GIEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1c(Cl)cccc1Cl ZINC000013758887 527194262 /nfs/dbraw/zinc/19/42/62/527194262.db2.gz DUFWOTPFUNNWLP-UHFFFAOYSA-O 1 0 387.290 4.334 50 30 GIEARO C=CCN(CC=C)C(=O)c1cc(OC)ccc1OC1CC[NH+](C2CCCC2)CC1 ZINC000012476101 570237533 /nfs/dbraw/zinc/23/75/33/570237533.db2.gz FVBSLCAZFINUHR-UHFFFAOYSA-N 1 0 398.547 4.295 50 30 GIEARO COc1ccc(C(=O)C[n+]2cn(Cc3ccccc3)c3cc(C)c(C)cc32)cc1 ZINC000004542283 570270302 /nfs/dbraw/zinc/27/03/02/570270302.db2.gz RXGJANQORDQTQA-UHFFFAOYSA-N 1 0 385.487 4.485 50 30 GIEARO C[C@@H]1C[C@H]2[C@H](C[N@@H+]3CC[C@@H](C)CC(C)(C)C3)C(=O)O[C@@H]2[C@@H]2[C@@H]3O[C@]3(C)CC[C@@H]12 ZINC000072324079 570320937 /nfs/dbraw/zinc/32/09/37/570320937.db2.gz CYCHSGXOIJOGQH-QFVXHACGSA-N 1 0 389.580 4.126 50 30 GIEARO Cc1cc(C)c(C)c(OCC(=O)ONC(=[NH2+])Cc2cccc3ccccc32)c1 ZINC000004685101 570392991 /nfs/dbraw/zinc/39/29/91/570392991.db2.gz PQGDGPVYEUMDIT-UHFFFAOYSA-N 1 0 376.456 4.202 50 30 GIEARO COc1ccc(-c2cc[n+](CC(=O)c3ccc4ccccc4c3)cn2)cc1OC ZINC000006232881 570472936 /nfs/dbraw/zinc/47/29/36/570472936.db2.gz FJXCDYDPIWKNDJ-UHFFFAOYSA-N 1 0 385.443 4.089 50 30 GIEARO Cc1nnc([C@H]2CCC[N@H+](CCC(C#N)(c3ccccc3)c3ccccc3)C2)[nH]1 ZINC000170607518 570864711 /nfs/dbraw/zinc/86/47/11/570864711.db2.gz URUUIFFFWUZJJM-FQEVSTJZSA-N 1 0 385.515 4.193 50 30 GIEARO CC(C)Oc1ccc(NC(=O)N[C@H](C)[C@@H](c2ccccc2)[NH+](C)C)cc1C#N ZINC000170617029 570874641 /nfs/dbraw/zinc/87/46/41/570874641.db2.gz NQYINTMXXFMPSJ-IERDGZPVSA-N 1 0 380.492 4.158 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4ccc(OC)cc4)[C@H]3C[C@@H]12 ZINC000004043834 817499265 /nfs/dbraw/zinc/49/92/65/817499265.db2.gz FJUTWCVPMLKPLN-WKKMNAASSA-N 1 0 383.532 4.142 50 30 GIEARO CC(C)(C)n1cc(C#N)cc1NC(=O)NC[C@H](c1cccs1)[NH+]1CCCC1 ZINC000058304948 823376644 /nfs/dbraw/zinc/37/66/44/823376644.db2.gz FQUKCGCGKMCFPE-MRXNPFEDSA-N 1 0 385.537 4.135 50 30 GIEARO C=CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1cccn1Cc1ccccc1F ZINC000004354127 206227342 /nfs/dbraw/zinc/22/73/42/206227342.db2.gz CLLJZLFGGPOBEC-JOCHJYFZSA-N 1 0 388.527 4.087 50 30 GIEARO C=CCOc1ccccc1C[NH+]1CCC(CO)(CCOc2ccccc2)CC1 ZINC000013593632 206247191 /nfs/dbraw/zinc/24/71/91/206247191.db2.gz RKVLWPQWFUIKJM-UHFFFAOYSA-N 1 0 381.516 4.295 50 30 GIEARO C#CCOc1cc(Br)c(C[NH2+]CCc2ccccc2)cc1OCC ZINC000020500941 518317590 /nfs/dbraw/zinc/31/75/90/518317590.db2.gz BHXAWWFOGKWNQW-UHFFFAOYSA-N 1 0 388.305 4.192 50 30 GIEARO C=CCOc1c(Cl)cc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc1OC ZINC000019922669 519004268 /nfs/dbraw/zinc/00/42/68/519004268.db2.gz YBHONOUSIQZGNX-UHFFFAOYSA-N 1 0 391.895 4.263 50 30 GIEARO CC(C)Cc1ccc(CN2CCC[C@@H]([NH2+]Cc3ccc(C#CCO)s3)C2)cc1 ZINC000020472703 519436950 /nfs/dbraw/zinc/43/69/50/519436950.db2.gz BWMKKKLUSDHHBS-JOCHJYFZSA-N 1 0 396.600 4.045 50 30 GIEARO CCCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)C=CCc1ccc([N+](=O)[O-])o1 ZINC000004785562 520568125 /nfs/dbraw/zinc/56/81/25/520568125.db2.gz MXSSMVDONZKESZ-ZRGXJLOSSA-N 1 0 383.495 4.021 50 30 GIEARO CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C=[NH+]CCC[NH+](CC)CC ZINC000101748203 521557200 /nfs/dbraw/zinc/55/72/00/521557200.db2.gz AUDPRFBFZFCPOL-PXLXIMEGSA-N 1 0 399.564 4.291 50 30 GIEARO COc1cc(/C(C)=N\N2CC[NH+](Cc3cccc4ccccc43)CC2)ccc1O ZINC000020129757 521922494 /nfs/dbraw/zinc/92/24/94/521922494.db2.gz XHRTUMYFQFTYTA-BWAHOGKJSA-N 1 0 389.499 4.096 50 30 GIEARO COc1ccccc1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000013595771 524324410 /nfs/dbraw/zinc/32/44/10/524324410.db2.gz BNBJUOZMVQGVDM-NLRVBDNBSA-N 1 0 383.495 4.417 50 30 GIEARO C[C@H]1C[C@@H](OC[C@H](S)C[NH+]2CCN(c3ccc(F)cc3)CC2)CC(C)(C)C1 ZINC000057600752 524822187 /nfs/dbraw/zinc/82/21/87/524822187.db2.gz BTIQAQKFOTYDAV-IOMROCGXSA-N 1 0 394.600 4.478 50 30 GIEARO C[C@H]1C[C@@H](OC[C@H](S)C[NH+]2CCN(Cc3ccccc3)CC2)CC(C)(C)C1 ZINC000022457111 524824215 /nfs/dbraw/zinc/82/42/15/524824215.db2.gz WLDZQMGFZFFYMS-KSEOMHKRSA-N 1 0 390.637 4.334 50 30 GIEARO Cc1cc(=N)n(C(=NC2CC(C)(C)[NH2+]C(C)(C)C2)Nc2ccc(F)cc2)s1 ZINC000020344000 526099040 /nfs/dbraw/zinc/09/90/40/526099040.db2.gz CUQFDAXCXOSIJB-UHFFFAOYSA-N 1 0 389.544 4.102 50 30 GIEARO O=C(NC[C@H]1CCC[N@H+](Cc2ccccc2C#Cc2ccccc2)C1)c1ccco1 ZINC000014971961 526595531 /nfs/dbraw/zinc/59/55/31/526595531.db2.gz JJPZNXCKGAYQCE-JOCHJYFZSA-N 1 0 398.506 4.321 50 30 GIEARO OCCC#Cc1ccc(C[NH+]2CCC(CO)(CCCc3ccccc3)CC2)cc1 ZINC000015070367 570246543 /nfs/dbraw/zinc/24/65/43/570246543.db2.gz IGPODQPJDAZNGZ-UHFFFAOYSA-N 1 0 391.555 4.018 50 30 GIEARO N#Cc1ccc(C[N@H+]2CCCN(C(=O)Nc3cccc4ccccc43)CC2)cc1 ZINC000011006769 570425594 /nfs/dbraw/zinc/42/55/94/570425594.db2.gz PPKJUQHRJVOITP-UHFFFAOYSA-N 1 0 384.483 4.451 50 30 GIEARO O=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)c1ccc(Br)cc1 ZINC000005714019 570452623 /nfs/dbraw/zinc/45/26/23/570452623.db2.gz FGCRHXHFPQOLPF-UHFFFAOYSA-N 1 0 388.672 4.335 50 30 GIEARO N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)cc1 ZINC000037212938 570848319 /nfs/dbraw/zinc/84/83/19/570848319.db2.gz YHZBKKYRILPZDX-KKSFZXQISA-N 1 0 396.537 4.069 50 30 GIEARO O=C(Nc1cccc(C#Cc2cccs2)c1)N1CCC[C@H]([NH+]2CCCC2)C1 ZINC000058309905 570983688 /nfs/dbraw/zinc/98/36/88/570983688.db2.gz LGHCRLWZLVEHDP-FQEVSTJZSA-N 1 0 379.529 4.240 50 30 GIEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C2CCCC2)CC1 ZINC000004136188 817506176 /nfs/dbraw/zinc/50/61/76/817506176.db2.gz RHBXGKIFHHTJJT-UHFFFAOYSA-N 1 0 387.531 4.295 50 30 GIEARO COc1ccc2cc([C@H](C[NH3+])OC(=O)OC[C@@H]3O[C@@H]3c3ccccc3)ccc2c1 ZINC000027646097 820270430 /nfs/dbraw/zinc/27/04/30/820270430.db2.gz JCPJMCVTIXGYMB-FDFHNCONSA-N 1 0 393.439 4.142 50 30 GIEARO COc1cccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1O ZINC000012467072 206904424 /nfs/dbraw/zinc/90/44/24/206904424.db2.gz BYKIBMZSNQDEBY-YZSQISJMSA-N 1 0 399.494 4.122 50 30 GIEARO COc1ccc(-c2nc(C#N)c(NC[C@H](c3ccco3)[NH+]3CCCC3)o2)cc1 ZINC000027562213 207326772 /nfs/dbraw/zinc/32/67/72/207326772.db2.gz XJYOWKLOUGNNTN-GOSISDBHSA-N 1 0 378.432 4.064 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]Cc4ccc(OC)c(OC)c4)[C@H]3C[C@H]12 ZINC000012659834 518662041 /nfs/dbraw/zinc/66/20/41/518662041.db2.gz UNCXCKBXOLLLTG-AXKRDEPCSA-N 1 0 399.531 4.108 50 30 GIEARO C=CCOc1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCCC2)cc1 ZINC000012062596 519027211 /nfs/dbraw/zinc/02/72/11/519027211.db2.gz NXHKQVQWPOYGCF-HSZRJFAPSA-N 1 0 394.515 4.217 50 30 GIEARO C=CCc1cc(C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)ccc1OC ZINC000067622687 519128786 /nfs/dbraw/zinc/12/87/86/519128786.db2.gz GWXTWMHEXHXZHI-UHFFFAOYSA-N 1 0 380.488 4.149 50 30 GIEARO CN(C)c1ccc(/C=[NH+]/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019805792 522131942 /nfs/dbraw/zinc/13/19/42/522131942.db2.gz KJVVUJXSGKSTKM-SZXQPVLSSA-N 1 0 398.554 4.494 50 30 GIEARO CN1c2ccccc2C(C)(C)C1=CC(=O)C[n+]1ccc(C(=O)c2ccccc2)cc1 ZINC000012565870 524034527 /nfs/dbraw/zinc/03/45/27/524034527.db2.gz WODMGVOQYAYICN-ULJHMMPZSA-N 1 0 397.498 4.086 50 30 GIEARO C[C@H]1C[C@@H](OC[C@H](S)C[NH+]2CCN(c3ccccc3)CC2)CC(C)(C)C1 ZINC000057600740 524823639 /nfs/dbraw/zinc/82/36/39/524823639.db2.gz YQXCQOOCMWBICS-CEWLAPEOSA-N 1 0 376.610 4.338 50 30 GIEARO O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1cccc(Cl)c1 ZINC000013777700 527194111 /nfs/dbraw/zinc/19/41/11/527194111.db2.gz NKRIAFDZERPADS-UHFFFAOYSA-O 1 0 387.290 4.334 50 30 GIEARO C=CCc1cc(OC)ccc1OCCOCC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000008744414 527245229 /nfs/dbraw/zinc/24/52/29/527245229.db2.gz ABUQETYFLPMPLJ-HSZRJFAPSA-N 1 0 396.531 4.441 50 30 GIEARO C=CCOc1c(Br)cc(C[NH2+]Cc2ccc(F)cc2)cc1OC ZINC000008470093 570220991 /nfs/dbraw/zinc/22/09/91/570220991.db2.gz HWCQWIXWMZKSGI-UHFFFAOYSA-N 1 0 380.257 4.451 50 30 GIEARO COc1ccccc1C=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000239025368 570427760 /nfs/dbraw/zinc/42/77/60/570427760.db2.gz BNBJUOZMVQGVDM-UHFFFAOYSA-N 1 0 383.495 4.417 50 30 GIEARO Cc1ccc(C[N@H+](CCc2ccccc2)CC(=O)NC2(C#N)CCCC2)s1 ZINC000029190555 570469945 /nfs/dbraw/zinc/46/99/45/570469945.db2.gz PFXXTSQZRRGXOC-UHFFFAOYSA-N 1 0 381.545 4.054 50 30 GIEARO COc1cc(C#N)ccc1OCC[N@H+](Cc1cccc(C)c1)Cc1ccccn1 ZINC000072308331 570527589 /nfs/dbraw/zinc/52/75/89/570527589.db2.gz IXDASDHJUKPHHY-UHFFFAOYSA-N 1 0 387.483 4.352 50 30 GIEARO C[C@@H]1CCC[C@@H](C)[NH+]1C[C@@H](O)COc1ccc(/N=C/c2ccccc2O)cc1 ZINC000169682469 570611488 /nfs/dbraw/zinc/61/14/88/570611488.db2.gz CKLAPKVEJOKEHE-OAQXXOLNSA-N 1 0 382.504 4.145 50 30 GIEARO O=[N+]([O-])c1ccccc1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000012464494 570671188 /nfs/dbraw/zinc/67/11/88/570671188.db2.gz YDZTVMFLSZTBCN-KOEQRZSOSA-N 1 0 398.466 4.316 50 30 GIEARO C[C@@H]1CCC[N@H+](Cc2ccccc2CNC(=O)CCc2ccc(C#N)cc2)C1 ZINC000036396315 570679949 /nfs/dbraw/zinc/67/99/49/570679949.db2.gz FMNQGRWINUEGBF-LJQANCHMSA-N 1 0 375.516 4.039 50 30 GIEARO CC(C)Oc1ccc(NC(=O)N[C@@H](C)[C@H](c2ccccc2)[NH+](C)C)cc1C#N ZINC000170617031 570874575 /nfs/dbraw/zinc/87/45/75/570874575.db2.gz NQYINTMXXFMPSJ-HRAATJIYSA-N 1 0 380.492 4.158 50 30 GIEARO CC1=C2[C@H]3OC(=O)[C@@H](C[N@H+]4CC[C@@H](C)CC(C)(C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000004027260 570907446 /nfs/dbraw/zinc/90/74/46/570907446.db2.gz ZKHQMBPYBVPJKV-AJLIQWHYSA-N 1 0 385.548 4.158 50 30 GIEARO C=CCC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104984026 570911126 /nfs/dbraw/zinc/91/11/26/570911126.db2.gz LTYVRHMSOYMCLR-FGZHOGPDSA-N 1 0 382.479 4.148 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+](C)[C@H](C)[C@@H](O)c4ccccc4)[C@H]3C[C@@H]12 ZINC000027430554 820243331 /nfs/dbraw/zinc/24/33/31/820243331.db2.gz RNTVEMBMXUXGLJ-ZSICCKHFSA-N 1 0 397.559 4.355 50 30 GIEARO CC[NH+](CC)CCNc1cc(C(F)(F)F)c(C#N)c2nc3ccccc3n21 ZINC000004192497 206507960 /nfs/dbraw/zinc/50/79/60/206507960.db2.gz SWUDILMHLCFVEP-UHFFFAOYSA-N 1 0 375.398 4.132 50 30 GIEARO CC[NH+](CC)Cc1ccccc1CNC(=O)c1c(C)oc(-n2cccc2)c1C#N ZINC000010284593 206809976 /nfs/dbraw/zinc/80/99/76/206809976.db2.gz UIEPBFBHJGZNOS-UHFFFAOYSA-N 1 0 390.487 4.022 50 30 GIEARO CCOc1ccc(C(=O)[C@H](C)[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1 ZINC000016994549 520922843 /nfs/dbraw/zinc/92/28/43/520922843.db2.gz PYQOUYVOMQZWBG-INIZCTEOSA-N 1 0 379.455 4.371 50 30 GIEARO C[C@H]1C[C@H](OC[C@H](S)C[NH+]2CCN(c3ccc(F)cc3)CC2)CC(C)(C)C1 ZINC000057600747 524936173 /nfs/dbraw/zinc/93/61/73/524936173.db2.gz BTIQAQKFOTYDAV-DZFGPLHGSA-N 1 0 394.600 4.478 50 30 GIEARO C[C@@H]1C[C@@H](OC[C@@H](S)C[NH+]2CCN(c3ccc(F)cc3)CC2)CC(C)(C)C1 ZINC000017201349 525283611 /nfs/dbraw/zinc/28/36/11/525283611.db2.gz BTIQAQKFOTYDAV-UIFIKXQLSA-N 1 0 394.600 4.478 50 30 GIEARO C[C@@H]1C[C@H](OC[C@H](S)C[NH+]2CCN(c3ccc(F)cc3)CC2)CC(C)(C)C1 ZINC000057600743 525457129 /nfs/dbraw/zinc/45/71/29/525457129.db2.gz BTIQAQKFOTYDAV-JRGCBEDISA-N 1 0 394.600 4.478 50 30 GIEARO Cc1ccc(SCc2cc(=O)[nH]c(NC(=[NH2+])Nc3ccc(C)c(C)c3)n2)cc1 ZINC000013003362 525661849 /nfs/dbraw/zinc/66/18/49/525661849.db2.gz NGVSJWLMTIJFKU-UHFFFAOYSA-N 1 0 393.516 4.046 50 30 GIEARO O=C(/C=C\c1cn(C[C@H](O)C[NH+]2CCCCC2)c2ccccc12)c1cccs1 ZINC000033539925 527660555 /nfs/dbraw/zinc/66/05/55/527660555.db2.gz VKEYFMSDOKCVMT-OEIFXAAASA-N 1 0 394.540 4.446 50 30 GIEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@](CO)(CCc3ccccc3)C2)cc1 ZINC000011843179 570234474 /nfs/dbraw/zinc/23/44/74/570234474.db2.gz AYHVXDMDWRTPKQ-AREMUKBSSA-N 1 0 391.555 4.016 50 30 GIEARO O=C(c1cccc(Cl)c1)[C@@H]1CCC[N@@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000012300172 570236382 /nfs/dbraw/zinc/23/63/82/570236382.db2.gz BYNOROIOACOKMF-OAQYLSRUSA-N 1 0 381.903 4.169 50 30 GIEARO COc1cccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000239165339 570428452 /nfs/dbraw/zinc/42/84/52/570428452.db2.gz NZKNVDCWLGGGHM-UHFFFAOYSA-N 1 0 383.495 4.417 50 30 GIEARO C=CCC[C@@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104983303 570911682 /nfs/dbraw/zinc/91/16/82/570911682.db2.gz VPBYIJZOTVZTTE-FGZHOGPDSA-N 1 0 382.479 4.148 50 30 GIEARO C[C@H]1CCCC[N@@H+]1Cc1ccc(CNC(=O)CCc2ccc(C#N)cc2)cc1 ZINC000032930271 570942730 /nfs/dbraw/zinc/94/27/30/570942730.db2.gz SYMUXYRMFLOATO-IBGZPJMESA-N 1 0 375.516 4.182 50 30 GIEARO C(=N/c1nc2ccccc2n1CC[NH+]1CCCCC1)\c1ccc2c(c1)OCO2 ZINC000001506474 206383992 /nfs/dbraw/zinc/38/39/92/206383992.db2.gz BFGSCICBZOPICD-HZHRSRAPSA-N 1 0 376.460 4.002 50 30 GIEARO N#Cc1ccccc1-c1ccccc1C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000014095402 207009251 /nfs/dbraw/zinc/00/92/51/207009251.db2.gz ZCJSLURACNVHER-QFIPXVFZSA-N 1 0 385.467 4.385 50 30 GIEARO CC[N@H+](CCC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1ccccn1 ZINC000079058904 208070535 /nfs/dbraw/zinc/07/05/35/208070535.db2.gz ZDRMGKXVLJDKIY-UHFFFAOYSA-N 1 0 382.533 4.134 50 30 GIEARO CC(C)[C@@H](C)[N@@H+]1Cc2ccc(N[C@@H]3CCN(c4ccc(C#N)cc4)C3=O)cc2C1 ZINC000095397381 208180087 /nfs/dbraw/zinc/18/00/87/208180087.db2.gz GXGVWCWQSUDXJM-UZUQRXQVSA-N 1 0 388.515 4.136 50 30 GIEARO C=CCc1ccc(OCCCC[NH+]2CCN(Cc3ccccc3)CC2)c(OC)c1 ZINC000020500027 519135731 /nfs/dbraw/zinc/13/57/31/519135731.db2.gz IOOCSBTXYZKUGK-UHFFFAOYSA-N 1 0 394.559 4.401 50 30 GIEARO CN1C(=[NH+][C@H](CO)Cc2ccccc2)N(C)[C@H](c2ccccc2)[C@H]1c1ccccc1 ZINC000038331891 523671642 /nfs/dbraw/zinc/67/16/42/523671642.db2.gz RAFFEHDNCQXIQG-ISJGIBHGSA-N 1 0 399.538 4.306 50 30 GIEARO C[C@@H]1C[C@H](OC[C@@H](S)C[NH+]2CCN(Cc3ccccc3)CC2)CC(C)(C)C1 ZINC000019901453 525457451 /nfs/dbraw/zinc/45/74/51/525457451.db2.gz WLDZQMGFZFFYMS-HJNYFJLDSA-N 1 0 390.637 4.334 50 30 GIEARO Cc1c(Cl)cccc1NC(=O)C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2 ZINC000013770626 525769091 /nfs/dbraw/zinc/76/90/91/525769091.db2.gz RYSYOALUNLNJQJ-UHFFFAOYSA-O 1 0 384.862 4.128 50 30 GIEARO O=C(C[n+]1ccccc1CCSc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000002973234 527195889 /nfs/dbraw/zinc/19/58/89/527195889.db2.gz KNPWMNNTRNNTBE-UHFFFAOYSA-N 1 0 379.461 4.100 50 30 GIEARO N#CCCN(C(=O)C[N@@H+]1CCC[C@H]1CCc1ccccc1)c1ccccc1F ZINC000048289781 570228889 /nfs/dbraw/zinc/22/88/89/570228889.db2.gz RDCNHPUBJUHKEV-FQEVSTJZSA-N 1 0 379.479 4.170 50 30 GIEARO Cc1ccc(C[N@H+](CC(=O)NC2(C#N)CCCC2)[C@H]2CCc3ccccc32)cc1 ZINC000048303384 570231772 /nfs/dbraw/zinc/23/17/72/570231772.db2.gz MOWGJVUHPHOSGM-QHCPKHFHSA-N 1 0 387.527 4.437 50 30 GIEARO CCN(CC)c1ccc(/C=[NH+]/N2CCN(c3ccc(Cl)cc3)CC2)c(O)c1 ZINC000002293477 570281321 /nfs/dbraw/zinc/28/13/21/570281321.db2.gz NNVUKSRBNFSAPE-XQNSMLJCSA-N 1 0 386.927 4.048 50 30 GIEARO COc1ccc2cc([C@H](C[NH3+])OC(=O)OC[C@@H]3O[C@H]3c3ccccc3)ccc2c1 ZINC000043328784 570321522 /nfs/dbraw/zinc/32/15/22/570321522.db2.gz JCPJMCVTIXGYMB-FKBYEOEOSA-N 1 0 393.439 4.142 50 30 GIEARO CC(C)[N@H+](CC(=O)N1CCS[C@H]1c1ccc(F)cc1)Cc1cccc(C#N)c1 ZINC000005096600 570416860 /nfs/dbraw/zinc/41/68/60/570416860.db2.gz SJXIBSDTWXHWRH-QFIPXVFZSA-N 1 0 397.519 4.182 50 30 GIEARO CCN(CC)c1ccc(C=[NH+]N2CCN(c3ccc(Cl)cc3)CC2)c(O)c1 ZINC000244734911 570433563 /nfs/dbraw/zinc/43/35/63/570433563.db2.gz NNVUKSRBNFSAPE-UHFFFAOYSA-N 1 0 386.927 4.048 50 30 GIEARO Cc1ccccc1NC(=S)N[C@H](C)[C@@H](c1ccccc1)N1CC[NH+](C)CC1 ZINC000022928329 570631839 /nfs/dbraw/zinc/63/18/39/570631839.db2.gz UIIRGULKCJQLCM-NQIIRXRSSA-N 1 0 382.577 4.070 50 30 GIEARO C[C@@H](Oc1ccccc1C#N)C(=O)NCc1ccccc1C[N@@H+]1CCCC[C@@H]1C ZINC000036391826 570675653 /nfs/dbraw/zinc/67/56/53/570675653.db2.gz NSTQSQCBZNTYLE-RBUKOAKNSA-N 1 0 391.515 4.016 50 30 GIEARO N#Cc1cccc(-c2nc(-c3ccc4c(c3)ncn4CC[NH+]3CCCCC3)no2)c1 ZINC000065255068 570752900 /nfs/dbraw/zinc/75/29/00/570752900.db2.gz WEIKZMSREGOUNN-UHFFFAOYSA-N 1 0 398.470 4.111 50 30 GIEARO COc1cccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)c1OC ZINC000004479368 570801642 /nfs/dbraw/zinc/80/16/42/570801642.db2.gz UVMTYQIXHAHXKJ-UHFFFAOYSA-N 1 0 399.516 4.049 50 30 GIEARO [NH2+]=C(Cc1ccc(Cl)c(Cl)c1)NOC(=O)c1ccc(Br)o1 ZINC000004723513 570862413 /nfs/dbraw/zinc/86/24/13/570862413.db2.gz LSLFGRJAKJKTSW-UHFFFAOYSA-N 1 0 392.036 4.021 50 30 GIEARO C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccccc1C[N@@H+]1CCCC[C@@H]1C ZINC000109033898 570995236 /nfs/dbraw/zinc/99/52/36/570995236.db2.gz YCUQYENCZVDZRV-OALUTQOASA-N 1 0 391.515 4.016 50 30 GIEARO C[N@@H+]1CCC[C@@H]1CCn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)cc1 ZINC000065409568 571000687 /nfs/dbraw/zinc/00/06/87/571000687.db2.gz VBBSGLMEPPGVQR-HSZRJFAPSA-N 1 0 385.511 4.045 50 30 GIEARO Cc1ccc(Cl)cc1NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003435257 817454657 /nfs/dbraw/zinc/45/46/57/817454657.db2.gz MTORYAIOSPAGPJ-UHFFFAOYSA-O 1 0 396.854 4.074 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](C)[C@@H](C)[C@@H](O)c4ccccc4)[C@H]3C[C@@H]12 ZINC000004029600 817497406 /nfs/dbraw/zinc/49/74/06/817497406.db2.gz RNTVEMBMXUXGLJ-FNFUBSOHSA-N 1 0 397.559 4.355 50 30 GIEARO Cc1ccc[n+](C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=S)Nc2ccccc2)c1 ZINC000007109711 817763016 /nfs/dbraw/zinc/76/30/16/817763016.db2.gz ANAAKCUQVOTASL-UHFFFAOYSA-O 1 0 392.460 4.242 50 30 GIEARO OCCC#Cc1ccc(C[N@@H+]2CCC[C@](CO)(CCCc3ccccc3)C2)cc1 ZINC000012577840 818167680 /nfs/dbraw/zinc/16/76/80/818167680.db2.gz RYNYDUFFGWTVFD-AREMUKBSSA-N 1 0 391.555 4.018 50 30 GIEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]CCC1=CCCCC1)C2 ZINC000014542424 818249916 /nfs/dbraw/zinc/24/99/16/818249916.db2.gz RULXUYFBXZDCHR-FQEVSTJZSA-N 1 0 396.579 4.033 50 30 GIEARO N#Cc1cccc(C[NH+]2CCC3(CC2)C[C@H](CCOc2ccncc2)CCO3)c1 ZINC000575552408 823977239 /nfs/dbraw/zinc/97/72/39/823977239.db2.gz BEJCMOLORIWYNY-HXUWFJFHSA-N 1 0 391.515 4.184 50 30 GIEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccccc4Cl)c(C)nn32)CC1 ZINC000005323103 206229338 /nfs/dbraw/zinc/22/93/38/206229338.db2.gz AVVYDQOJFPUNSW-UHFFFAOYSA-N 1 0 395.938 4.365 50 30 GIEARO O=C(C[n+]1cc(Br)cc(Br)c1)c1ccc(Cl)cc1 ZINC000001668827 206388586 /nfs/dbraw/zinc/38/85/86/206388586.db2.gz KPCYMYFTQLUUID-UHFFFAOYSA-N 1 0 390.482 4.035 50 30 GIEARO C[NH+](C)CCCNc1oc(COc2ccc(-c3ccccc3)cc2)nc1C#N ZINC000002436162 206416046 /nfs/dbraw/zinc/41/60/46/206416046.db2.gz MFSYDXMYKWHFMZ-UHFFFAOYSA-N 1 0 376.460 4.156 50 30 GIEARO CCOc1ccc(-c2c(C#N)c(N)nc3c2C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000018222908 207096314 /nfs/dbraw/zinc/09/63/14/207096314.db2.gz DGFNINKVQYPVOP-UHFFFAOYSA-N 1 0 384.483 4.159 50 30 GIEARO CC[N@@H+]1C[C@H](c2ccccc2)CC2(CCN(C(=O)c3ccccc3C#N)CC2)C1 ZINC000096132774 208267822 /nfs/dbraw/zinc/26/78/22/208267822.db2.gz DQJNVWRYMSQKRE-JOCHJYFZSA-N 1 0 387.527 4.290 50 30 GIEARO C=CCC(O)(CC=C)C[NH2+][C@H]1CCCN(c2nc(C)c3ccc(C)cc3n2)CC1 ZINC000014953728 518687518 /nfs/dbraw/zinc/68/75/18/518687518.db2.gz SYGWWNZUNBHFDC-FQEVSTJZSA-N 1 0 394.563 4.078 50 30 GIEARO C=CCOc1c(Br)cc(C[NH2+]CCCOCCCC)cc1OC ZINC000013720014 519002337 /nfs/dbraw/zinc/00/23/37/519002337.db2.gz PNKXLMCVKMWBHA-UHFFFAOYSA-N 1 0 386.330 4.319 50 30 GIEARO C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC[NH3+])n2)cc1 ZINC000094992846 519006977 /nfs/dbraw/zinc/00/69/77/519006977.db2.gz KMWKESZEWYDBHO-UHFFFAOYSA-N 1 0 379.407 4.255 50 30 GIEARO COc1cc(/C(C)=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)ccc1O ZINC000019791097 521923405 /nfs/dbraw/zinc/92/34/05/521923405.db2.gz XHRTUMYFQFTYTA-XIEYBQDHSA-N 1 0 389.499 4.096 50 30 GIEARO Cc1ccc(C)c(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c1 ZINC000017250695 524139007 /nfs/dbraw/zinc/13/90/07/524139007.db2.gz CZDWERBDKLSSST-UHFFFAOYSA-O 1 0 380.899 4.298 50 30 GIEARO Cc1cc(C)c(NC(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)c(C)c1 ZINC000013768843 524292945 /nfs/dbraw/zinc/29/29/45/524292945.db2.gz FLPKJUAXEDGQIX-UHFFFAOYSA-O 1 0 378.471 4.092 50 30 GIEARO C[C@@H]1C[C@@H](OC[C@@H](S)C[NH+]2CCN(Cc3ccccc3)CC2)CC(C)(C)C1 ZINC000019901449 525284484 /nfs/dbraw/zinc/28/44/84/525284484.db2.gz WLDZQMGFZFFYMS-FCEUIQTBSA-N 1 0 390.637 4.334 50 30 GIEARO C[C@@H]1C[C@@H](OC[C@H](S)C[NH+]2CCN(c3ccccc3)CC2)CC(C)(C)C1 ZINC000057600736 525284714 /nfs/dbraw/zinc/28/47/14/525284714.db2.gz YQXCQOOCMWBICS-HMXCVIKNSA-N 1 0 376.610 4.338 50 30 GIEARO Cc1ccsc1C(=O)[C@@H]1CCC[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000014969828 525829845 /nfs/dbraw/zinc/82/98/45/525829845.db2.gz JPLCSPWCKWVUMP-HXUWFJFHSA-N 1 0 381.541 4.274 50 30 GIEARO N#CCCSc1ccccc1NC(=O)c1ccc(C[NH+]2CCSCC2)cc1 ZINC000095953538 526464141 /nfs/dbraw/zinc/46/41/41/526464141.db2.gz VXVSYJAENRIOAJ-UHFFFAOYSA-N 1 0 397.569 4.493 50 30 GIEARO C=CC[NH2+]CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccc(OC)cc1 ZINC000006047831 570223621 /nfs/dbraw/zinc/22/36/21/570223621.db2.gz ZREDZKWQKIVMMP-XMMPIXPASA-N 1 0 399.494 4.302 50 30 GIEARO Cc1cn(C[NH2+][C@H](c2ccc(F)cc2)C(C)(C)C)c(=O)n1-c1cccc(C#N)c1 ZINC000048290307 570228726 /nfs/dbraw/zinc/22/87/26/570228726.db2.gz ZKELQGIUPYMCIO-OAQYLSRUSA-N 1 0 392.478 4.293 50 30 GIEARO O=C(CC[C@@H]1CCC[N@H+](Cc2ccccc2C#Cc2ccccc2)C1)NC1CC1 ZINC000011957450 570234577 /nfs/dbraw/zinc/23/45/77/570234577.db2.gz HLAXWOALHPNKRH-QFIPXVFZSA-N 1 0 386.539 4.357 50 30 GIEARO CC(C)[C@H]1CN(C(=O)c2ccccc2C#N)CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000071752888 570282839 /nfs/dbraw/zinc/28/28/39/570282839.db2.gz GHIBFOUPSSLUMO-JOCHJYFZSA-N 1 0 379.479 4.070 50 30 GIEARO CN(Cc1ccc(-c2ccccc2C#N)cc1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000012933750 570306524 /nfs/dbraw/zinc/30/65/24/570306524.db2.gz TWKSSQRUMHCRFC-UHFFFAOYSA-N 1 0 380.451 4.094 50 30 GIEARO C[C@@H]1C[C@H]2[C@@H](C[N@@H+]3CC[C@@H](C)CC(C)(C)C3)C(=O)O[C@@H]2[C@@H]2[C@@H]3O[C@]3(C)CC[C@@H]12 ZINC000072324078 570321027 /nfs/dbraw/zinc/32/10/27/570321027.db2.gz CYCHSGXOIJOGQH-FQIJVTTASA-N 1 0 389.580 4.126 50 30 GIEARO CC[NH+](CC)CCCNc1c(CCC#N)c(C)c(C#N)c2nc3ccccc3n21 ZINC000004674833 570392192 /nfs/dbraw/zinc/39/21/92/570392192.db2.gz FVZFPVRISHAXIG-UHFFFAOYSA-N 1 0 388.519 4.268 50 30 GIEARO C=CCC[C@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036147223 570549468 /nfs/dbraw/zinc/54/94/68/570549468.db2.gz VPBYIJZOTVZTTE-VXKWHMMOSA-N 1 0 382.479 4.148 50 30 GIEARO C[C@@H]1C[C@H]2[C@@H](C[N@@H+]3CC[C@@H](C)CC(C)(C)C3)C(=O)O[C@@H]2[C@H]2[C@@H]3O[C@]3(C)CC[C@@H]12 ZINC000036367405 570645876 /nfs/dbraw/zinc/64/58/76/570645876.db2.gz CYCHSGXOIJOGQH-FAQFYZMTSA-N 1 0 389.580 4.126 50 30 GIEARO COc1cccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000012465458 570671770 /nfs/dbraw/zinc/67/17/70/570671770.db2.gz NZKNVDCWLGGGHM-ITYLOYPMSA-N 1 0 383.495 4.417 50 30 GIEARO C[C@@H]1CCC[N@H+](Cc2ccc(CNC(=O)CCc3ccc(C#N)cc3)cc2)C1 ZINC000032930094 570943695 /nfs/dbraw/zinc/94/36/95/570943695.db2.gz DQENCBRUXLGERV-LJQANCHMSA-N 1 0 375.516 4.039 50 30 GIEARO CC[NH+](CC)CCNc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2 ZINC000002274784 817382182 /nfs/dbraw/zinc/38/21/82/817382182.db2.gz DVJPLNBIBGQAAK-UHFFFAOYSA-N 1 0 378.520 4.225 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4ccc(OC)cc4)[C@H]3C[C@H]12 ZINC000004043835 817499470 /nfs/dbraw/zinc/49/94/70/817499470.db2.gz FJUTWCVPMLKPLN-DXHZJSNDSA-N 1 0 383.532 4.142 50 30 GIEARO N#Cc1ccccc1CN1CCC([N@@H+]2C[C@@H](OCC3CC3)C23CCCCC3)CC1 ZINC000575317335 823953788 /nfs/dbraw/zinc/95/37/88/823953788.db2.gz KZJHBLMVGXCTDA-XMMPIXPASA-N 1 0 393.575 4.336 50 30 GIEARO COc1ccc(-c2nc(C#N)c(NC[C@H](c3ccco3)[NH+]3CCCCC3)o2)cc1 ZINC000027992916 207333298 /nfs/dbraw/zinc/33/32/98/207333298.db2.gz XJPPQURDMIOPAM-LJQANCHMSA-N 1 0 392.459 4.454 50 30 GIEARO Cc1cc2nc(N(CCC[NH+](C)C)C(=O)c3ccc(C#N)cc3)sc2cc1C ZINC000005152673 208666386 /nfs/dbraw/zinc/66/63/86/208666386.db2.gz NSBFWFOFJWDZPA-UHFFFAOYSA-N 1 0 392.528 4.383 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]Cc4ccc(OC)c(OC)c4)[C@H]3C[C@@H]12 ZINC000004028529 518663590 /nfs/dbraw/zinc/66/35/90/518663590.db2.gz UNCXCKBXOLLLTG-WNIOPHHPSA-N 1 0 399.531 4.108 50 30 GIEARO CCOc1ccc(C(=O)[C@@H](C)[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1 ZINC000017209132 520921558 /nfs/dbraw/zinc/92/15/58/520921558.db2.gz UGDQZNYQLDQNSJ-QGZVFWFLSA-N 1 0 391.491 4.240 50 30 GIEARO Cc1ccc(-n2ncc3c2CCC[C@H]3[NH2+]Cc2ccc(C#CCCO)cc2)cc1C ZINC000012714210 525931347 /nfs/dbraw/zinc/93/13/47/525931347.db2.gz MSBCIQCRBYEQSU-RUZDIDTESA-N 1 0 399.538 4.390 50 30 GIEARO C[C@@H](Oc1cccc(Cl)c1)C(=O)ONC(=[NH2+])Cc1cccc2ccccc21 ZINC000004978556 525942074 /nfs/dbraw/zinc/94/20/74/525942074.db2.gz SYGZFJUXYZNENR-CQSZACIVSA-N 1 0 382.847 4.319 50 30 GIEARO O=C(c1ccc(Cl)s1)C(C(=S)NCc1ccco1)[n+]1ccccc1 ZINC000021763255 527590134 /nfs/dbraw/zinc/59/01/34/527590134.db2.gz VQBVETYJTJCNNC-UHFFFAOYSA-O 1 0 377.898 4.011 50 30 GIEARO O=C(/C=C\c1cn(C[C@H](O)C[NH+]2CCCCC2)c2ccccc12)c1ccccc1 ZINC000033513486 527660115 /nfs/dbraw/zinc/66/01/15/527660115.db2.gz FUQMWHMVNUKFRR-KCNXZKISSA-N 1 0 388.511 4.384 50 30 GIEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@](CO)(CCc3ccccc3)C2)cc1 ZINC000011843178 570234203 /nfs/dbraw/zinc/23/42/03/570234203.db2.gz AYHVXDMDWRTPKQ-SANMLTNESA-N 1 0 391.555 4.016 50 30 GIEARO C=CCCC(=O)N(C)CC1CC[NH+](CCc2cccc(C(F)(F)F)c2)CC1 ZINC000012430484 570237492 /nfs/dbraw/zinc/23/74/92/570237492.db2.gz XWXWLBSORHRJRP-UHFFFAOYSA-N 1 0 382.470 4.385 50 30 GIEARO C=CCOc1ccc(C(=O)NCc2ccc(C[NH+](CC)CC)cc2)cc1OC ZINC000012971517 570240026 /nfs/dbraw/zinc/24/00/26/570240026.db2.gz YYKNWDYUXYCKHH-UHFFFAOYSA-N 1 0 382.504 4.032 50 30 GIEARO C[N@H+](CCc1ccccc1)[C@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000023358922 570300186 /nfs/dbraw/zinc/30/01/86/570300186.db2.gz WSVZUBIIIRRQKF-NRFANRHFSA-N 1 0 396.600 4.009 50 30 GIEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(=O)OCC)c1ccnc2ccc(OC)cc21 ZINC000002041226 570498680 /nfs/dbraw/zinc/49/86/80/570498680.db2.gz NSBRKSWSLRQPJW-ZXJYCPGTSA-N 1 0 396.487 4.354 50 30 GIEARO N#Cc1ccc(-c2nc(-c3ccc4c(c3)ncn4CC[NH+]3CCCCC3)no2)cc1 ZINC000065255063 570753020 /nfs/dbraw/zinc/75/30/20/570753020.db2.gz SXTIYQKEGNHCAA-UHFFFAOYSA-N 1 0 398.470 4.111 50 30 GIEARO Cc1cc([NH+]=CN2CCN(c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000252589395 570997708 /nfs/dbraw/zinc/99/77/08/570997708.db2.gz AKJSIYFCWCDZAM-UHFFFAOYSA-N 1 0 394.482 4.150 50 30 GIEARO N#Cc1ccccc1CN1CCC([N@@H+]2C[C@H](OCC3CC3)C23CCCCC3)CC1 ZINC000575317331 823953874 /nfs/dbraw/zinc/95/38/74/823953874.db2.gz KZJHBLMVGXCTDA-DEOSSOPVSA-N 1 0 393.575 4.336 50 30 GIEARO CC[NH+](CC)CC#CC[C@](O)(c1ccccc1)c1ccc(Br)cc1 ZINC000001825782 209169411 /nfs/dbraw/zinc/16/94/11/209169411.db2.gz BIVQRTYNZAKORQ-NRFANRHFSA-N 1 0 386.333 4.420 50 30 GIEARO CC1(C)Cc2c(cnn2-c2ccccc2)[C@@H]([NH2+]Cc2ccc(C#CCCO)cc2)C1 ZINC000012112229 209161700 /nfs/dbraw/zinc/16/17/00/209161700.db2.gz FDBOEQINLBHLSV-DEOSSOPVSA-N 1 0 399.538 4.410 50 30 GIEARO C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CCN(CC(=C)C)CC1 ZINC000005270025 209139742 /nfs/dbraw/zinc/13/97/42/209139742.db2.gz UQQXTCOZWWUIQM-UHFFFAOYSA-N 1 0 387.531 4.131 50 30 GIEARO N#Cc1ccc(C[NH+]2CCC3(CC(=O)N(Cc4ccc(Cl)cc4)C3)CC2)cc1 ZINC000095503544 211256088 /nfs/dbraw/zinc/25/60/88/211256088.db2.gz CBFUFTOVCCCSDF-UHFFFAOYSA-N 1 0 393.918 4.226 50 30 GIEARO CCN(C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1)[C@H](C)c1ccc(C#N)cc1 ZINC000069349165 211035406 /nfs/dbraw/zinc/03/54/06/211035406.db2.gz CXDGZTXZRKMKQS-XLIONFOSSA-N 1 0 380.492 4.081 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000059410461 518661942 /nfs/dbraw/zinc/66/19/42/518661942.db2.gz RKKGCRDYLZFHLX-LEKAPFLCSA-N 1 0 394.559 4.123 50 30 GIEARO C=CCOc1c(Cl)cc(C[NH2+]Cc2ccc(C(=O)NC)cc2)cc1Cl ZINC000055307430 519003959 /nfs/dbraw/zinc/00/39/59/519003959.db2.gz KUUCQWJERZRKDS-UHFFFAOYSA-N 1 0 379.287 4.208 50 30 GIEARO CC(=NS(=O)(=O)c1ccc(Cl)cc1)NC1=C(C)C(=N[N+]#N)C(=O)C=C1C ZINC000097971489 519350215 /nfs/dbraw/zinc/35/02/15/519350215.db2.gz UFIFPXJWIQDWGR-YSRMSLORSA-N 1 0 391.840 4.001 50 30 GIEARO C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)C[n+]1ccccc1 ZINC000238900516 525349836 /nfs/dbraw/zinc/34/98/36/525349836.db2.gz JCXKLDMPWBYJSG-GXPHPUSFSA-N 1 0 394.579 4.483 50 30 GIEARO CSc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)cc1 ZINC000012056740 525972416 /nfs/dbraw/zinc/97/24/16/525972416.db2.gz MIMTYIBBUXFDHG-QFIPXVFZSA-N 1 0 393.552 4.237 50 30 GIEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(C)c(-c4cccc(Cl)c4)nn32)CC1 ZINC000040216703 526608396 /nfs/dbraw/zinc/60/83/96/526608396.db2.gz VQBGQWVTFKKWGJ-UHFFFAOYSA-N 1 0 395.938 4.365 50 30 GIEARO [NH2+]=C(Cc1ccc(Cl)cc1Cl)NOC(=O)CCCOc1ccccc1 ZINC000004986007 526814640 /nfs/dbraw/zinc/81/46/40/526814640.db2.gz DVCGFZQIAQIBSV-UHFFFAOYSA-N 1 0 381.259 4.211 50 30 GIEARO O=C(/C=C/c1cn(C[C@H](O)C[NH+]2CCCCC2)c2ccccc12)c1ccccc1 ZINC000004116450 527646960 /nfs/dbraw/zinc/64/69/60/527646960.db2.gz FUQMWHMVNUKFRR-DGXIYAMASA-N 1 0 388.511 4.384 50 30 GIEARO N#CCCN(C(=O)C[N@@H+]1CCC[C@@H]1CCc1ccccc1)c1ccccc1F ZINC000048289783 570229007 /nfs/dbraw/zinc/22/90/07/570229007.db2.gz RDCNHPUBJUHKEV-HXUWFJFHSA-N 1 0 379.479 4.170 50 30 GIEARO [NH2+]=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O ZINC000004719637 570397597 /nfs/dbraw/zinc/39/75/97/570397597.db2.gz LBSRCOYMOTUWHH-CQSZACIVSA-N 1 0 394.283 4.005 50 30 GIEARO CC[NH+](CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(cccc2F)s1 ZINC000005122019 570421785 /nfs/dbraw/zinc/42/17/85/570421785.db2.gz KLBJBQJGYFFXCB-UHFFFAOYSA-N 1 0 396.491 4.296 50 30 GIEARO C[N@H+](CC(=O)Nc1nnc(-c2ccccc2)o1)CC12CC3CC(CC(C3)C1)C2 ZINC000027929467 570445275 /nfs/dbraw/zinc/44/52/75/570445275.db2.gz YKWSBYQPPZUTIO-UHFFFAOYSA-N 1 0 380.492 4.473 50 30 GIEARO COc1ccc(C(=O)C[n+]2ccc(-c3cccc4ccccc43)nc2)cc1OC ZINC000006247002 570473831 /nfs/dbraw/zinc/47/38/31/570473831.db2.gz LLHHPMKXIIQHAL-UHFFFAOYSA-N 1 0 385.443 4.089 50 30 GIEARO C[NH+](C)CCO/N=C1\CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000257358568 570786119 /nfs/dbraw/zinc/78/61/19/570786119.db2.gz VDVFPECJIDUPKS-ISPPVKPYSA-N 1 0 376.585 4.324 50 30 GIEARO O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccccc1 ZINC000015974040 570910397 /nfs/dbraw/zinc/91/03/97/570910397.db2.gz KSEHTGFCMPCWNP-UHFFFAOYSA-N 1 0 395.914 4.045 50 30 GIEARO C[C@@H]1CCC[C@@H](C)[NH+]1C[C@H](O)COc1ccc(/N=C/c2ccccc2O)cc1 ZINC000004737194 570952072 /nfs/dbraw/zinc/95/20/72/570952072.db2.gz CKLAPKVEJOKEHE-RAAPGFIXSA-N 1 0 382.504 4.145 50 30 GIEARO C[C@@H]1CCC[C@H](C)[N@H+]1C[C@H](O)COc1ccc(/N=C/c2ccccc2O)cc1 ZINC000004737192 570952280 /nfs/dbraw/zinc/95/22/80/570952280.db2.gz CKLAPKVEJOKEHE-LCKYSSFXSA-N 1 0 382.504 4.145 50 30 GIEARO C=C(Cl)COc1nc2cc(SC)ccc2cc1C[NH2+]CCn1ccnc1 ZINC000012245480 818148630 /nfs/dbraw/zinc/14/86/30/818148630.db2.gz CFGKFVJBNHRUMX-UHFFFAOYSA-N 1 0 388.924 4.074 50 30 GIEARO Cc1cccc(-n2ncc3c2CCC[C@H]3[NH2+]Cc2ccc(C#CCCO)cc2)c1C ZINC000012441555 818160401 /nfs/dbraw/zinc/16/04/01/818160401.db2.gz PFARLZYCRLRDKO-XMMPIXPASA-N 1 0 399.538 4.390 50 30 GIEARO CC1=C2[C@H]3OC(=O)[C@H](C[N@H+]4CC[C@@H](C)CC(C)(C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000012658141 818174852 /nfs/dbraw/zinc/17/48/52/818174852.db2.gz ZKHQMBPYBVPJKV-TVPMIYMNSA-N 1 0 385.548 4.158 50 30 GIEARO COc1ccc(C(=O)C(C(=S)Nc2ccccc2F)[n+]2ccccc2)cc1 ZINC000014359824 210115365 /nfs/dbraw/zinc/11/53/65/210115365.db2.gz BIWCWTARNXQAKC-UHFFFAOYSA-O 1 0 381.452 4.173 50 30 GIEARO N#Cc1ccccc1OCCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013734307 210086493 /nfs/dbraw/zinc/08/64/93/210086493.db2.gz BDMZDDPAFOSIOC-UHFFFAOYSA-N 1 0 392.528 4.149 50 30 GIEARO O=C(c1cccc([N+](=O)[O-])c1)C(C(=S)Nc1ccccc1F)[n+]1ccccc1 ZINC000003295700 209421496 /nfs/dbraw/zinc/42/14/96/209421496.db2.gz IFDYRUHHEJYBLQ-UHFFFAOYSA-O 1 0 396.423 4.072 50 30 GIEARO N#Cc1cccc(/C=C\C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000096130002 211304873 /nfs/dbraw/zinc/30/48/73/211304873.db2.gz NZFFNAHSEMTYLP-TWGQIWQCSA-N 1 0 379.891 4.006 50 30 GIEARO CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC[NH3+])n2)cc1 ZINC000082087230 211159856 /nfs/dbraw/zinc/15/98/56/211159856.db2.gz KSVVZFAYKCYIEY-UHFFFAOYSA-N 1 0 381.423 4.479 50 30 GIEARO OCC1(Cc2ccccc2C(F)(F)F)CC[NH+](CC#Cc2ccccc2)CC1 ZINC000012711546 527523752 /nfs/dbraw/zinc/52/37/52/527523752.db2.gz JWGCYRUHYKMBIS-UHFFFAOYSA-N 1 0 387.445 4.374 50 30 GIEARO C=CCOc1ccccc1C[N@H+]1CCC[C@](CO)(Cc2ccc(F)cc2F)C1 ZINC000015063151 570246180 /nfs/dbraw/zinc/24/61/80/570246180.db2.gz UAMLVUTYGZEOPA-QHCPKHFHSA-N 1 0 387.470 4.347 50 30 GIEARO CC(C)[N@H+](CC(=O)N1CCS[C@@H]1c1ccc(F)cc1)Cc1cccc(C#N)c1 ZINC000005096599 570415173 /nfs/dbraw/zinc/41/51/73/570415173.db2.gz SJXIBSDTWXHWRH-JOCHJYFZSA-N 1 0 397.519 4.182 50 30 GIEARO COc1ccc(C(=[NH2+])NOC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 ZINC000004898705 570416019 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4.478 50 30 GIEARO C=CC[NH2+]Cc1cc(Br)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000040739985 570918766 /nfs/dbraw/zinc/91/87/66/570918766.db2.gz IPJMCQLHNPRMHT-UHFFFAOYSA-N 1 0 389.293 4.051 50 30 GIEARO C=CC[N@H+](Cc1cccn1Cc1ccccc1F)C[C@@H](O)Cc1ccccc1 ZINC000004753075 570964540 /nfs/dbraw/zinc/96/45/40/570964540.db2.gz HHQCDRDPPXRGAF-QHCPKHFHSA-N 1 0 378.491 4.267 50 30 GIEARO O=C(c1ccc(Cl)s1)C(C(=S)NCc1ccccc1)[n+]1ccccc1 ZINC000006188303 817666734 /nfs/dbraw/zinc/66/67/34/817666734.db2.gz URAPOSTVLFMLTB-UHFFFAOYSA-O 1 0 387.937 4.418 50 30 GIEARO Cc1cccc(-n2ncc3c2CCC[C@@H]3[NH2+]Cc2ccc(C#CCCO)cc2)c1C ZINC000012441553 818160416 /nfs/dbraw/zinc/16/04/16/818160416.db2.gz PFARLZYCRLRDKO-DEOSSOPVSA-N 1 0 399.538 4.390 50 30 GIEARO O=C(C[n+]1cn(Cc2ccccc2)c2ccccc21)Nc1cccc(Cl)c1 ZINC000048546072 822671190 /nfs/dbraw/zinc/67/11/90/822671190.db2.gz UNCIUXDPYMCHCL-UHFFFAOYSA-O 1 0 376.867 4.269 50 30 GIEARO Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)cc1 ZINC000000894751 209277453 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CC(C)c1ccc(NC(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1 ZINC000013770260 519837245 /nfs/dbraw/zinc/83/72/45/519837245.db2.gz KLRDXVDEFNLZBY-UHFFFAOYSA-O 1 0 378.471 4.290 50 30 GIEARO COc1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)cc1OC ZINC000019773290 523440313 /nfs/dbraw/zinc/44/03/13/523440313.db2.gz QVFWNULZUVGPGS-KOEQRZSOSA-N 1 0 389.499 4.009 50 30 GIEARO C[C@H]1C[C@H](OC[C@H](S)C[NH+]2CCN(Cc3ccccc3)CC2)CC(C)(C)C1 ZINC000022457101 524936905 /nfs/dbraw/zinc/93/69/05/524936905.db2.gz WLDZQMGFZFFYMS-ILWGZMRPSA-N 1 0 390.637 4.334 50 30 GIEARO COc1cccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)c1OC ZINC000019849102 525773290 /nfs/dbraw/zinc/77/32/90/525773290.db2.gz RPLVIZQEPMCPNQ-KOEQRZSOSA-N 1 0 389.499 4.009 50 30 GIEARO Cc1cc(/[NH+]=C/N2CCN(c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000017173009 526099005 /nfs/dbraw/zinc/09/90/05/526099005.db2.gz AKJSIYFCWCDZAM-YZSQISJMSA-N 1 0 394.482 4.150 50 30 GIEARO N#Cc1c2c(c(N3CC[NH+](C4CCCCC4)CC3)n3c4ccccc4nc13)CCC2 ZINC000000787976 526530361 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/nfs/dbraw/zinc/66/37/97/570663797.db2.gz CYCHSGXOIJOGQH-FQGPBLOISA-N 1 0 389.580 4.126 50 30 GIEARO C[NH+](C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2ccc(Cl)cc2s1 ZINC000004359180 570700130 /nfs/dbraw/zinc/70/01/30/570700130.db2.gz VFZZFNDMJRNPMK-UHFFFAOYSA-N 1 0 384.892 4.030 50 30 GIEARO CC1(C)SC(=S)N(c2ccccc2)[C@@H]1[N+](=O)Cc1cccc([N+](=O)[O-])c1 ZINC000001304045 570956760 /nfs/dbraw/zinc/95/67/60/570956760.db2.gz BKGHXCZAKDLDTK-JJBLJPBOSA-N 1 0 387.486 4.167 50 30 GIEARO C[N@@H+]1CCC[C@H]1CCn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)cc1 ZINC000065409569 571000757 /nfs/dbraw/zinc/00/07/57/571000757.db2.gz VBBSGLMEPPGVQR-QHCPKHFHSA-N 1 0 385.511 4.045 50 30 GIEARO N#Cc1ccc(NC(=O)CC[NH+]2CCC(C(=O)c3ccccc3)CC2)cc1Cl ZINC000025946874 571004846 /nfs/dbraw/zinc/00/48/46/571004846.db2.gz JZWNDPOGNHWTCO-UHFFFAOYSA-N 1 0 395.890 4.135 50 30 GIEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC)c1ccnc2ccc(OC)cc21 ZINC000252606857 571006929 /nfs/dbraw/zinc/00/69/29/571006929.db2.gz GWLWQRRMIMIZSS-BTPZQINSSA-N 1 0 380.488 4.134 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4ccccc4OC)[C@H]3C[C@H]12 ZINC000004043551 817499240 /nfs/dbraw/zinc/49/92/40/817499240.db2.gz LYFSZLNQEISTTA-HSWWXKJFSA-N 1 0 383.532 4.142 50 30 GIEARO C=CCOc1ccccc1C[NH+]1CCC2(C[C@H]2C(=O)NCc2cccs2)CC1 ZINC000014992527 818280855 /nfs/dbraw/zinc/28/08/55/818280855.db2.gz HHHWHXFRQJAMOB-FQEVSTJZSA-N 1 0 396.556 4.231 50 30 GIEARO CN(C)c1ccc(C[N+](=O)[C@H]2N(c3ccccc3)C(=S)SC2(C)C)cc1 ZINC000002266349 209353538 /nfs/dbraw/zinc/35/35/38/209353538.db2.gz ZTENRBUOFCPZTN-GFHXCNCHSA-N 1 0 385.558 4.325 50 30 GIEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]C1CCCCCC1)C2 ZINC000014741945 209167322 /nfs/dbraw/zinc/16/73/22/209167322.db2.gz KUVBMJYZADJDBM-HXUWFJFHSA-N 1 0 398.595 4.255 50 30 GIEARO C=CCOc1c(Br)cc(C[NH2+]Cc2ccc(OC)cc2)cc1OC ZINC000007538654 209152198 /nfs/dbraw/zinc/15/21/98/209152198.db2.gz QGSZOUSUOXRWND-UHFFFAOYSA-N 1 0 392.293 4.321 50 30 GIEARO N#Cc1ccc(/C=C\C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000096126339 211303799 /nfs/dbraw/zinc/30/37/99/211303799.db2.gz DJLNMLIXHGVSCM-YFHOEESVSA-N 1 0 379.891 4.006 50 30 GIEARO C(#CC[NH+]1CCC(Cc2ccccc2)CC1)COCCOCc1ccccc1 ZINC000005076600 518368348 /nfs/dbraw/zinc/36/83/48/518368348.db2.gz RMRONPTYYGNPGU-UHFFFAOYSA-N 1 0 377.528 4.178 50 30 GIEARO Cc1ccc(C[N@H+](CC(=O)NC2(C#N)CCCC2)[C@@H]2CCc3ccccc32)cc1 ZINC000048303383 570231821 /nfs/dbraw/zinc/23/18/21/570231821.db2.gz MOWGJVUHPHOSGM-HSZRJFAPSA-N 1 0 387.527 4.437 50 30 GIEARO Cc1c([C@@H](C)[NH2+]Cc2ccc(C#Cc3cncnc3)cc2)cnn1-c1ccccc1 ZINC000012228761 570236249 /nfs/dbraw/zinc/23/62/49/570236249.db2.gz RJDRFMZOUJICET-LJQANCHMSA-N 1 0 393.494 4.221 50 30 GIEARO Cc1cc(Cl)ccc1C(=O)[C@@H]1CCC[N@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000012437504 570237109 /nfs/dbraw/zinc/23/71/09/570237109.db2.gz WANLQXQWCAYCOO-OAQYLSRUSA-N 1 0 395.930 4.477 50 30 GIEARO C=CCOc1cccc(C(=O)N(C)[C@@H]2CCC[N@H+](CCc3ccccc3)C2)c1 ZINC000012749459 570238495 /nfs/dbraw/zinc/23/84/95/570238495.db2.gz RSZADRPENHUYSM-JOCHJYFZSA-N 1 0 378.516 4.031 50 30 GIEARO C[N@H+](CCc1ccccc1)[C@@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000023358920 570300116 /nfs/dbraw/zinc/30/01/16/570300116.db2.gz WSVZUBIIIRRQKF-OAQYLSRUSA-N 1 0 396.600 4.009 50 30 GIEARO C=CCC(=O)N(Cc1cccnc1)CC1CC[NH+](Cc2ccccc2C)CC1 ZINC000011820485 570436231 /nfs/dbraw/zinc/43/62/31/570436231.db2.gz PAUWALRYUJWWGF-UHFFFAOYSA-N 1 0 377.532 4.207 50 30 GIEARO COc1ccc(/C=C2\Oc3cc(OCC[NH+]4CCCCC4)ccc3C2=O)cc1 ZINC000011865134 570440878 /nfs/dbraw/zinc/44/08/78/570440878.db2.gz YWHGWLVJNDHIIG-JCMHNJIXSA-N 1 0 379.456 4.176 50 30 GIEARO CSc1nc(NCCC[NH+](C)C)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1 ZINC000012016269 570454400 /nfs/dbraw/zinc/45/44/00/570454400.db2.gz HFEQSZQRLNIQDX-UHFFFAOYSA-N 1 0 383.565 4.398 50 30 GIEARO N#Cc1ccc(C[N@H+]2CCCN(Cc3cc4ccccc4nc3Cl)CC2)cc1 ZINC000022819292 570553694 /nfs/dbraw/zinc/55/36/94/570553694.db2.gz SLDITKDBANYALY-UHFFFAOYSA-N 1 0 390.918 4.468 50 30 GIEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[N@@H+]2CCC[C@@H](C)C2)c1=O ZINC000012100309 570608737 /nfs/dbraw/zinc/60/87/37/570608737.db2.gz ATAWGMXIVINNTN-CQSZACIVSA-N 1 0 390.911 4.003 50 30 GIEARO Cc1cccc(NC(=S)N[C@H](C)[C@@H](c2ccccc2)N2CC[NH+](C)CC2)c1C ZINC000022928314 570631848 /nfs/dbraw/zinc/63/18/48/570631848.db2.gz YIIQGQGVJVFUGR-KNQAVFIVSA-N 1 0 396.604 4.378 50 30 GIEARO N#Cc1nc(-c2ccco2)oc1N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@H]34)[C@@H]21 ZINC000036369936 570646766 /nfs/dbraw/zinc/64/67/66/570646766.db2.gz CMCBJQJJTLQNTB-GMLUQMLDSA-N 1 0 390.487 4.206 50 30 GIEARO Cc1nnc([C@@H]2CCC[N@H+](CCC(C#N)(c3ccccc3)c3ccccc3)C2)[nH]1 ZINC000170607517 570864817 /nfs/dbraw/zinc/86/48/17/570864817.db2.gz URUUIFFFWUZJJM-HXUWFJFHSA-N 1 0 385.515 4.193 50 30 GIEARO CC1=C2[C@H]3OC(=O)[C@@H](C[N@H+]4CC[C@H](C)CC(C)(C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000004027261 570907424 /nfs/dbraw/zinc/90/74/24/570907424.db2.gz ZKHQMBPYBVPJKV-UIMYHHKPSA-N 1 0 385.548 4.158 50 30 GIEARO Cc1ccc(SCCC(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)cc1C ZINC000058967309 570918461 /nfs/dbraw/zinc/91/84/61/570918461.db2.gz QYUSIQKTKIKFQE-UHFFFAOYSA-N 1 0 395.572 4.248 50 30 GIEARO CSc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(C#N)cc3)nc21 ZINC000007599581 570964926 /nfs/dbraw/zinc/96/49/26/570964926.db2.gz COVXJQIMIQJXBJ-UHFFFAOYSA-N 1 0 396.541 4.098 50 30 GIEARO Cc1cc(C)c(C(=O)C[n+]2cc(Br)cc(Br)c2)c(C)c1 ZINC000003129736 209413130 /nfs/dbraw/zinc/41/31/30/209413130.db2.gz DLRGKXUDWCVLNT-UHFFFAOYSA-N 1 0 398.118 4.307 50 30 GIEARO CN(C)c1ccc(C[N+](=O)[C@@H]2N(c3ccccc3)C(=S)SC2(C)C)cc1 ZINC000002266351 209353859 /nfs/dbraw/zinc/35/38/59/209353859.db2.gz ZTENRBUOFCPZTN-QWQBBLJPSA-N 1 0 385.558 4.325 50 30 GIEARO Cc1cccc(C)c1OCC(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C ZINC000000894747 209277161 /nfs/dbraw/zinc/27/71/61/209277161.db2.gz SBHSCPXQTMBAOR-UHFFFAOYSA-N 1 0 397.544 4.414 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCc4ccc(OC)cc4)[C@H]3C[C@@H]12 ZINC000012661645 518661935 /nfs/dbraw/zinc/66/19/35/518661935.db2.gz FJUTWCVPMLKPLN-KQWJERSKSA-N 1 0 383.532 4.142 50 30 GIEARO C=CCc1cccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)c1O ZINC000019849108 519141621 /nfs/dbraw/zinc/14/16/21/519141621.db2.gz YHHQISCCIKLQSB-NLRVBDNBSA-N 1 0 385.511 4.426 50 30 GIEARO CN1CC[NH+](CCC[C@@]2(C#N)c3ccccc3CSc3ccccc32)CC1 ZINC000022859242 523899325 /nfs/dbraw/zinc/89/93/25/523899325.db2.gz CDORIGHJSQCZRG-HSZRJFAPSA-N 1 0 377.557 4.130 50 30 GIEARO C[C@@H]1CCC[C@H](C)[N@H+]1C[C@@H](O)COc1ccc(/N=C/c2ccccc2O)cc1 ZINC000101827508 524364024 /nfs/dbraw/zinc/36/40/24/524364024.db2.gz CKLAPKVEJOKEHE-GYQJVPAHSA-N 1 0 382.504 4.145 50 30 GIEARO COc1ccc(OC)c(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)c1 ZINC000019773114 524803379 /nfs/dbraw/zinc/80/33/79/524803379.db2.gz WUPCAUZHTSONQR-KOEQRZSOSA-N 1 0 389.499 4.009 50 30 GIEARO C[C@@H]1C[C@H](OC[C@H](S)C[NH+]2CCN(Cc3ccccc3)CC2)CC(C)(C)C1 ZINC000022457096 525457895 /nfs/dbraw/zinc/45/78/95/525457895.db2.gz WLDZQMGFZFFYMS-BAGYTPMASA-N 1 0 390.637 4.334 50 30 GIEARO CSc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)cc1 ZINC000012056737 525973053 /nfs/dbraw/zinc/97/30/53/525973053.db2.gz MIMTYIBBUXFDHG-JOCHJYFZSA-N 1 0 393.552 4.237 50 30 GIEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)c1cccc(Br)c1 ZINC000004860752 570350126 /nfs/dbraw/zinc/35/01/26/570350126.db2.gz PYPPEIOCNYBGOO-UHFFFAOYSA-N 1 0 383.245 4.274 50 30 GIEARO Cc1cccc(OCC(=O)ONC(=[NH2+])Cc2ccc(Cl)c(Cl)c2)c1C ZINC000004685114 570393016 /nfs/dbraw/zinc/39/30/16/570393016.db2.gz CZAHKSWNUQVQQQ-UHFFFAOYSA-N 1 0 381.259 4.047 50 30 GIEARO C=CC[N@H+](Cc1cccn1Cc1ccccc1F)C[C@H](O)Cc1ccccc1 ZINC000004753074 570964553 /nfs/dbraw/zinc/96/45/53/570964553.db2.gz HHQCDRDPPXRGAF-HSZRJFAPSA-N 1 0 378.491 4.267 50 30 GIEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+]2CC[C@H]3CCCC[C@@H]3C2)c1C#N ZINC000007607454 570998697 /nfs/dbraw/zinc/99/86/97/570998697.db2.gz HTOCIVCNPWYJSK-RTBURBONSA-N 1 0 394.519 4.069 50 30 GIEARO Cc1ccc[n+](C(C(=O)c2ccccc2Cl)C(=S)NCc2ccco2)c1 ZINC000003286018 817432278 /nfs/dbraw/zinc/43/22/78/817432278.db2.gz QQPMOGWXVMTEHM-UHFFFAOYSA-O 1 0 385.896 4.258 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](C)[C@@H](C)[C@@H](O)c4ccccc4)[C@H]3C[C@H]12 ZINC000004029599 817497101 /nfs/dbraw/zinc/49/71/01/817497101.db2.gz RNTVEMBMXUXGLJ-KGKBDIKXSA-N 1 0 397.559 4.355 50 30 GIEARO CC1=C2[C@H]3OC(=O)[C@H](C[N@H+]4CC[C@H](C)CC(C)(C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000012658145 818174730 /nfs/dbraw/zinc/17/47/30/818174730.db2.gz ZKHQMBPYBVPJKV-VZOIUDCQSA-N 1 0 385.548 4.158 50 30 GIEARO COc1ccc([C@H](CNc2oc(-c3ccccc3F)nc2C#N)[NH+](C)C)cc1 ZINC000027793559 820286612 /nfs/dbraw/zinc/28/66/12/820286612.db2.gz IXSLMRJZYWQLNH-IBGZPJMESA-N 1 0 380.423 4.076 50 30 GIEARO C[N@H+](Cc1ccccc1NCC(=O)Nc1ccccc1C#N)C1CCCCC1 ZINC000003410875 209432512 /nfs/dbraw/zinc/43/25/12/209432512.db2.gz ULKRJQVNCJYRJX-UHFFFAOYSA-N 1 0 376.504 4.373 50 30 GIEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@](CO)(CCc3ccccc3)C2)s1 ZINC000012094431 209162086 /nfs/dbraw/zinc/16/20/86/209162086.db2.gz WMUAWBJEBZXFJG-XMMPIXPASA-N 1 0 397.584 4.078 50 30 GIEARO CCN(C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1)[C@H](C)c1ccc(C#N)cc1 ZINC000069349168 211036045 /nfs/dbraw/zinc/03/60/45/211036045.db2.gz CXDGZTXZRKMKQS-YLJYHZDGSA-N 1 0 380.492 4.081 50 30 GIEARO C/C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000019849110 518448655 /nfs/dbraw/zinc/44/86/55/518448655.db2.gz RGESARGXJNLOGU-MOHJPFBDSA-N 1 0 388.471 4.290 50 30 GIEARO C=CCOc1c(Br)cc(C[NH2+]CCc2ccccc2)cc1OC ZINC000020500244 519002285 /nfs/dbraw/zinc/00/22/85/519002285.db2.gz PJQMJHDCSSXIFV-UHFFFAOYSA-N 1 0 376.294 4.355 50 30 GIEARO CCCCCCCCCCOC(=O)C[N+](C)(C)CCCNC(=O)c1ccco1 ZINC000100740073 520019487 /nfs/dbraw/zinc/01/94/87/520019487.db2.gz KNQVLKBTOHMGMM-UHFFFAOYSA-O 1 0 395.564 4.160 50 30 GIEARO Cc1ccc(-n2ncc3c2CCC[C@@H]3[NH2+]Cc2ccc(C#CCCO)cc2)cc1C ZINC000012714207 525931398 /nfs/dbraw/zinc/93/13/98/525931398.db2.gz MSBCIQCRBYEQSU-VWLOTQADSA-N 1 0 399.538 4.390 50 30 GIEARO O=C(c1cccc(Cl)c1)[C@H]1CCC[N@@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000012300174 570236330 /nfs/dbraw/zinc/23/63/30/570236330.db2.gz BYNOROIOACOKMF-NRFANRHFSA-N 1 0 381.903 4.169 50 30 GIEARO COc1ccc2cc([C@H](C[NH3+])OC(=O)OC[C@H]3O[C@H]3c3ccccc3)ccc2c1 ZINC000043328781 570321446 /nfs/dbraw/zinc/32/14/46/570321446.db2.gz JCPJMCVTIXGYMB-BDTNDASRSA-N 1 0 393.439 4.142 50 30 GIEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)c1ccc(Br)cc1 ZINC000004860221 570349834 /nfs/dbraw/zinc/34/98/34/570349834.db2.gz IFSPLFXNRXPYGN-UHFFFAOYSA-N 1 0 383.245 4.274 50 30 GIEARO CN(C)c1ccc(C=[NH+]N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000244795777 570433403 /nfs/dbraw/zinc/43/34/03/570433403.db2.gz RNIQDJHIYCOASO-UHFFFAOYSA-N 1 0 396.538 4.474 50 30 GIEARO Cc1ccc(C)c(NC(=S)N[C@@H](C)[C@@H](c2ccccc2)N2CC[NH+](C)CC2)c1 ZINC000022928362 570631925 /nfs/dbraw/zinc/63/19/25/570631925.db2.gz RGRSRLIVBRRLKQ-UGKGYDQZSA-N 1 0 396.604 4.378 50 30 GIEARO C=CCn1c(COc2ccccc2F)nnc1SCCC[NH+](CC)CC ZINC000170605524 570863362 /nfs/dbraw/zinc/86/33/62/570863362.db2.gz QTQDATQZYMXHOF-UHFFFAOYSA-N 1 0 378.517 4.006 50 30 GIEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)cc1 ZINC000036447037 570907727 /nfs/dbraw/zinc/90/77/27/570907727.db2.gz YHZBKKYRILPZDX-IERDGZPVSA-N 1 0 396.537 4.069 50 30 GIEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(C)c(-c4ccc(Cl)cc4)nn32)CC1 ZINC000040216995 570908666 /nfs/dbraw/zinc/90/86/66/570908666.db2.gz GQVDHHMRCYUNEF-UHFFFAOYSA-N 1 0 395.938 4.365 50 30 GIEARO N#Cc1ccccc1Sc1ccccc1C(=O)N[C@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000032931241 570945080 /nfs/dbraw/zinc/94/50/80/570945080.db2.gz LMRLEVMGMCWNEG-OALUTQOASA-N 1 0 377.513 4.066 50 30 GIEARO C=CCC1(CC=C)CCC[N@H+]1Cc1nc(Cc2ccc(OC)c(OC)c2)no1 ZINC000012196203 818145943 /nfs/dbraw/zinc/14/59/43/818145943.db2.gz NYHLJJFUGUFUTH-UHFFFAOYSA-N 1 0 383.492 4.164 50 30 GIEARO COc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccco3)[NH+]3CCCC3)o2)cc1 ZINC000027562214 820259707 /nfs/dbraw/zinc/25/97/07/820259707.db2.gz XJYOWKLOUGNNTN-SFHVURJKSA-N 1 0 378.432 4.064 50 30 GIEARO COc1ccc2cc([C@H](C[NH3+])OC(=O)OC[C@H]3O[C@@H]3c3ccccc3)ccc2c1 ZINC000027646109 820270255 /nfs/dbraw/zinc/27/02/55/820270255.db2.gz JCPJMCVTIXGYMB-BHDDXSALSA-N 1 0 393.439 4.142 50 30 GIEARO CN(C)c1ccc([C@@H](CNc2oc(-c3cccs3)nc2C#N)[NH+](C)C)cc1 ZINC000027991018 820303006 /nfs/dbraw/zinc/30/30/06/820303006.db2.gz VTCLHDJSHKSUDI-QGZVFWFLSA-N 1 0 381.505 4.056 50 30 GIEARO COc1ccc(NC(=O)C[n+]2c(C)sc3ccc4ccccc4c32)cc1OC ZINC000003338933 209426013 /nfs/dbraw/zinc/42/60/13/209426013.db2.gz UCGDOEZUJDUZJA-UHFFFAOYSA-O 1 0 393.488 4.306 50 30 GIEARO N#Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000058159111 136154610 /nfs/dbraw/zinc/15/46/10/136154610.db2.gz KTDWBIOLYMROAQ-UHFFFAOYSA-N 1 0 396.494 4.133 50 30 GIEARO C/C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)c1cccc([N+](=O)[O-])c1 ZINC000019849112 518449934 /nfs/dbraw/zinc/44/99/34/518449934.db2.gz CZGKIIYBXKDQQE-MOHJPFBDSA-N 1 0 388.471 4.290 50 30 GIEARO C=CC[NH+](CC=C)C[C@@H](O)Cn1c2ccccc2cc1-c1ccc(OC)cc1 ZINC000000938474 518771519 /nfs/dbraw/zinc/77/15/19/518771519.db2.gz FMGXULXOUJWKBG-OAQYLSRUSA-N 1 0 376.500 4.352 50 30 GIEARO CCOc1cc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)ccc1O ZINC000019773233 520639042 /nfs/dbraw/zinc/63/90/42/520639042.db2.gz LSVGUAQTJYFUTO-KOEQRZSOSA-N 1 0 389.499 4.096 50 30 GIEARO C[C@@H]1C[C@@H](OC[C@H](S)C[NH+]2CCN(Cc3ccccc3)CC2)CC(C)(C)C1 ZINC000022457106 525283855 /nfs/dbraw/zinc/28/38/55/525283855.db2.gz WLDZQMGFZFFYMS-CEMLEFRQSA-N 1 0 390.637 4.334 50 30 GIEARO C[C@@H]1C[C@@H](OC[C@@H](S)C[NH+]2CCN(c3ccccc3)CC2)CC(C)(C)C1 ZINC000017201345 525284876 /nfs/dbraw/zinc/28/48/76/525284876.db2.gz YQXCQOOCMWBICS-NRSPTQNISA-N 1 0 376.610 4.338 50 30 GIEARO O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1ccc(Cl)cc1 ZINC000017027399 527193961 /nfs/dbraw/zinc/19/39/61/527193961.db2.gz OMAZUWGSZORZAD-UHFFFAOYSA-O 1 0 387.290 4.334 50 30 GIEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1ccc(Cl)c(Cl)c1 ZINC000013776809 527194148 /nfs/dbraw/zinc/19/41/48/527194148.db2.gz GHIWUMLLKJRAHX-UHFFFAOYSA-O 1 0 387.290 4.334 50 30 GIEARO C=CCC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000036146971 570549525 /nfs/dbraw/zinc/54/95/25/570549525.db2.gz PIXQWJWTGYJLKI-FYYLOGMGSA-N 1 0 394.515 4.018 50 30 GIEARO CC1CCN(c2nc(SCC[NH+]3CCCC3)c(C#N)c3c2CCCC3)CC1 ZINC000006759719 570574768 /nfs/dbraw/zinc/57/47/68/570574768.db2.gz WUUMORKRTKKNLU-UHFFFAOYSA-N 1 0 384.593 4.256 50 30 GIEARO Cc1ccc(C)c(NC(=S)N[C@H](C)[C@@H](c2ccccc2)N2CC[NH+](C)CC2)c1 ZINC000022928359 570631964 /nfs/dbraw/zinc/63/19/64/570631964.db2.gz RGRSRLIVBRRLKQ-KNQAVFIVSA-N 1 0 396.604 4.378 50 30 GIEARO COc1cc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)ccc1O ZINC000012463708 570671083 /nfs/dbraw/zinc/67/10/83/570671083.db2.gz OEBNMGHOOCNHIT-YZSQISJMSA-N 1 0 399.494 4.122 50 30 GIEARO CC(C)Cc1nc(C#N)c(NC[C@H](c2ccc(C(F)(F)F)cc2)[NH+](C)C)o1 ZINC000032594252 570679880 /nfs/dbraw/zinc/67/98/80/570679880.db2.gz CALBYNBTHSJMRM-MRXNPFEDSA-N 1 0 380.414 4.478 50 30 GIEARO CCN(CCC#N)c1ccc(C[NH2+]C2CCN(Cc3ccccc3)CC2)c(C)c1 ZINC000058165456 570713573 /nfs/dbraw/zinc/71/35/73/570713573.db2.gz FFWQPNKSUGFZOI-UHFFFAOYSA-N 1 0 390.575 4.489 50 30 GIEARO C[NH+](C)CCO/N=C1\CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000257358566 570786082 /nfs/dbraw/zinc/78/60/82/570786082.db2.gz VDVFPECJIDUPKS-CWGUZCRZSA-N 1 0 376.585 4.324 50 30 GIEARO C=CCC[C@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104983299 570911728 /nfs/dbraw/zinc/91/17/28/570911728.db2.gz VPBYIJZOTVZTTE-FCHUYYIVSA-N 1 0 382.479 4.148 50 30 GIEARO C#Cc1cccc(NC(=O)N[C@H]2CC[N@@H+](Cc3ccc(C(F)(F)F)cc3)C2)c1 ZINC000072285053 570970953 /nfs/dbraw/zinc/97/09/53/570970953.db2.gz HWRJZEPYRCFOLB-IBGZPJMESA-N 1 0 387.405 4.083 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+](C)C[C@@](C)(O)c4ccccc4)[C@H]3C[C@@H]12 ZINC000012652330 818174643 /nfs/dbraw/zinc/17/46/43/818174643.db2.gz ZZDYKMFBSRRGAE-JNVYHWRHSA-N 1 0 397.559 4.140 50 30 GIEARO COc1ccccc1[C@@H](CNc1oc(-c2ccc(C)cc2)nc1C#N)[NH+](C)C ZINC000027562193 820259871 /nfs/dbraw/zinc/25/98/71/820259871.db2.gz ZYTASXABLBDXCL-LJQANCHMSA-N 1 0 376.460 4.245 50 30 GIEARO COc1ccc([C@H](CNc2oc(-c3cccs3)nc2C#N)[NH+](C)C)cc1OC ZINC000027990733 820302855 /nfs/dbraw/zinc/30/28/55/820302855.db2.gz IFACGQDBWAGQTI-HNNXBMFYSA-N 1 0 398.488 4.007 50 30 GIEARO Cc1ccc(-c2cc[n+](CC(=O)c3ccc(Br)cc3)cn2)c(C)c1 ZINC000002529505 209368096 /nfs/dbraw/zinc/36/80/96/209368096.db2.gz PNYKJVZSVZIMSE-UHFFFAOYSA-N 1 0 382.281 4.298 50 30 GIEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@H](Nc3ccc(F)c(F)c3)C2)s1 ZINC000012300572 209165324 /nfs/dbraw/zinc/16/53/24/209165324.db2.gz OZBALQSJVXLCHA-MRXNPFEDSA-N 1 0 390.499 4.225 50 30 GIEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC(CO)(CCc3ccccc3)CC2)cc1 ZINC000011872968 209161256 /nfs/dbraw/zinc/16/12/56/209161256.db2.gz LDVPTIIUGHMDAG-UHFFFAOYSA-N 1 0 391.555 4.016 50 30 GIEARO N#Cc1ccc(/C=C/C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000052554627 211601768 /nfs/dbraw/zinc/60/17/68/211601768.db2.gz DJLNMLIXHGVSCM-JXMROGBWSA-N 1 0 379.891 4.006 50 30 GIEARO N#Cc1ccccc1C[NH+]1CCC(CCC(=O)NCc2ccc(F)cc2)CC1 ZINC000095512821 211262256 /nfs/dbraw/zinc/26/22/56/211262256.db2.gz IKSYYPPOBZMOCW-UHFFFAOYSA-N 1 0 379.479 4.006 50 30 GIEARO N#Cc1cc(CN(Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)c[nH]1 ZINC000095502586 211254761 /nfs/dbraw/zinc/25/47/61/211254761.db2.gz YNQPDLVCSOCHKR-NRFANRHFSA-N 1 0 391.563 4.328 50 30 GIEARO C[NH+](C)CCCC1CCN(C(=O)c2ccccc2-c2ccccc2C#N)CC1 ZINC000095452171 211242110 /nfs/dbraw/zinc/24/21/10/211242110.db2.gz GGTPLKABALENNI-UHFFFAOYSA-N 1 0 375.516 4.419 50 30 GIEARO C=CCOc1c(Br)cc(C[NH2+]CCc2ccc(F)cc2)cc1OC ZINC000022074606 519001925 /nfs/dbraw/zinc/00/19/25/519001925.db2.gz RBBDJPHZCMVWAO-UHFFFAOYSA-N 1 0 394.284 4.494 50 30 GIEARO CCN(CC)c1ccc(/C=[NH+]/N2CCN(Cc3ccc(C)cc3C)CC2)c(O)c1 ZINC000019791046 520882678 /nfs/dbraw/zinc/88/26/78/520882678.db2.gz JLSVESCSMSAXAB-KOEQRZSOSA-N 1 0 394.563 4.007 50 30 GIEARO CCOc1cccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)c1O ZINC000019772965 521315034 /nfs/dbraw/zinc/31/50/34/521315034.db2.gz SSOGYPFQHBQAHZ-KOEQRZSOSA-N 1 0 389.499 4.096 50 30 GIEARO Cc1ccc(NC(=[NH2+])Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)cc1 ZINC000020081964 524911409 /nfs/dbraw/zinc/91/14/09/524911409.db2.gz BXVNGJPCAHLNBM-UHFFFAOYSA-N 1 0 399.907 4.495 50 30 GIEARO Cc1ccc(-c2c[n+](CC(=O)Nc3cc(Cl)ccc3C)c3n2CCC3)cc1 ZINC000017206706 525710880 /nfs/dbraw/zinc/71/08/80/525710880.db2.gz WDCZUONGRFLUEH-UHFFFAOYSA-O 1 0 380.899 4.298 50 30 GIEARO O=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1cccc([N+](=O)[O-])c1 ZINC000005738552 527193664 /nfs/dbraw/zinc/19/36/64/527193664.db2.gz NCZABQBDLFJLSG-UHFFFAOYSA-N 1 0 396.426 4.494 50 30 GIEARO C=CCOc1cccc(C(=O)N(C)[C@H]2CCC[N@H+](CCc3ccccc3)C2)c1 ZINC000012749465 570238437 /nfs/dbraw/zinc/23/84/37/570238437.db2.gz RSZADRPENHUYSM-QFIPXVFZSA-N 1 0 378.516 4.031 50 30 GIEARO CC[N@H+](CCC(=O)Nc1sccc1C#N)Cc1ccc(Br)s1 ZINC000023330169 570311443 /nfs/dbraw/zinc/31/14/43/570311443.db2.gz RMBSZPJOCFVBDQ-UHFFFAOYSA-N 1 0 398.351 4.294 50 30 GIEARO CC(C)(C)c1ccc(C(=O)ONC(=[NH2+])Cc2ccc(-c3csnn3)cc2)cc1 ZINC000004389552 570373013 /nfs/dbraw/zinc/37/30/13/570373013.db2.gz RQNJMZYHZHLZTM-UHFFFAOYSA-N 1 0 394.500 4.174 50 30 GIEARO CC(C)[C@H](C)[N@@H+]1Cc2ccc(N[C@H]3CCN(c4ccc(C#N)cc4)C3=O)cc2C1 ZINC000240555791 570879330 /nfs/dbraw/zinc/87/93/30/570879330.db2.gz GXGVWCWQSUDXJM-SBUREZEXSA-N 1 0 388.515 4.136 50 30 GIEARO N#Cc1cccc(/C=C/C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000042022485 570884965 /nfs/dbraw/zinc/88/49/65/570884965.db2.gz NZFFNAHSEMTYLP-RMKNXTFCSA-N 1 0 379.891 4.006 50 30 GIEARO C#Cc1cccc(C(=O)N2CC[C@]3(C2)CCC[N@@H+](Cc2ccc(F)c(F)c2)C3)c1 ZINC000011841486 818125530 /nfs/dbraw/zinc/12/55/30/818125530.db2.gz NLKKFNRNHVTTOQ-XMMPIXPASA-N 1 0 394.465 4.074 50 30 GIEARO C#Cc1cccc(C(=O)N2CC[C@@]3(C2)CCC[N@@H+](Cc2ccc(F)c(F)c2)C3)c1 ZINC000011841488 818125605 /nfs/dbraw/zinc/12/56/05/818125605.db2.gz NLKKFNRNHVTTOQ-DEOSSOPVSA-N 1 0 394.465 4.074 50 30 GIEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccc(Cl)cc4)cnn32)CC1 ZINC000002332066 212101116 /nfs/dbraw/zinc/10/11/16/212101116.db2.gz GJDMNMXTYMDNGY-UHFFFAOYSA-N 1 0 381.911 4.056 50 30 GIEARO CCN(C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1)[C@@H](C)c1ccc(C#N)cc1 ZINC000069349167 222172427 /nfs/dbraw/zinc/17/24/27/222172427.db2.gz CXDGZTXZRKMKQS-FXAWDEMLSA-N 1 0 380.492 4.081 50 30 GIEARO C/C(=N\N1CC[NH+](Cc2cccc3ccccc32)CC1)c1cccc([N+](=O)[O-])c1 ZINC000020103044 518459736 /nfs/dbraw/zinc/45/97/36/518459736.db2.gz CZGKIIYBXKDQQE-HKOYGPOVSA-N 1 0 388.471 4.290 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]Cc4ccc(OC)c(OC)c4)[C@H]3C[C@H]12 ZINC000004028530 518663995 /nfs/dbraw/zinc/66/39/95/518663995.db2.gz UNCXCKBXOLLLTG-FLWDDDKSSA-N 1 0 399.531 4.108 50 30 GIEARO CCCCCCCOc1ccc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1 ZINC000098044693 520063449 /nfs/dbraw/zinc/06/34/49/520063449.db2.gz XWVLELKPTHTTIS-FQEVSTJZSA-N 1 0 377.492 4.482 50 30 GIEARO COCC/[NH+]=C1/SCCN1Cc1cccc(OCc2ccccc2Cl)c1 ZINC000013148125 522829434 /nfs/dbraw/zinc/82/94/34/522829434.db2.gz ZSDZQKAWDFOEFB-LSDHQDQOSA-N 1 0 390.936 4.470 50 30 GIEARO COc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019861269 523458987 /nfs/dbraw/zinc/45/89/87/523458987.db2.gz CYCFKJOMTSSBSV-ITYLOYPMSA-N 1 0 383.495 4.417 50 30 GIEARO CC(C)(C[NH+]1CCCC1)NC(=O)c1cccc(-c2ccc(C#N)c(Cl)c2)c1 ZINC000426504652 527081026 /nfs/dbraw/zinc/08/10/26/527081026.db2.gz VECIZPKFMJJJHV-UHFFFAOYSA-N 1 0 381.907 4.483 50 30 GIEARO C=CC[NH2+]Cc1cc(Br)c(OCc2ccccc2F)c(OC)c1 ZINC000008470455 570221103 /nfs/dbraw/zinc/22/11/03/570221103.db2.gz KYHBLFQXCLWRIR-UHFFFAOYSA-N 1 0 380.257 4.451 50 30 GIEARO Cc1cn(C[NH2+][C@@H](c2ccc(F)cc2)C(C)(C)C)c(=O)n1-c1cccc(C#N)c1 ZINC000048290305 570228795 /nfs/dbraw/zinc/22/87/95/570228795.db2.gz ZKELQGIUPYMCIO-NRFANRHFSA-N 1 0 392.478 4.293 50 30 GIEARO C=CCOc1ccccc1C[N@H+]1CCC[C@@](CO)(Cc2ccc(F)cc2F)C1 ZINC000015063150 570246591 /nfs/dbraw/zinc/24/65/91/570246591.db2.gz UAMLVUTYGZEOPA-HSZRJFAPSA-N 1 0 387.470 4.347 50 30 GIEARO N#CC1(c2ccccc2)CCC([NH2+]Cc2ccccc2CN2CCOCC2)CC1 ZINC000023732366 570370725 /nfs/dbraw/zinc/37/07/25/570370725.db2.gz DYEMSLGDCUOVEU-UHFFFAOYSA-N 1 0 389.543 4.013 50 30 GIEARO C(=N\N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)\c1ccc2c(c1)OCO2 ZINC000032614591 570542112 /nfs/dbraw/zinc/54/21/12/570542112.db2.gz HWBZNJGHTCPJCL-ITYLOYPMSA-N 1 0 399.494 4.156 50 30 GIEARO CCOc1ccc(-c2c[nH+]c(NCc3ccc(C#N)cc3)n2CCOC)cc1 ZINC000004679222 570825324 /nfs/dbraw/zinc/82/53/24/570825324.db2.gz ZIORFNMNCFPRTN-UHFFFAOYSA-N 1 0 376.460 4.079 50 30 GIEARO C[C@H]1CCC[N@H+](Cc2ccc(CNC(=O)CCc3ccc(C#N)cc3)cc2)C1 ZINC000032930095 570943632 /nfs/dbraw/zinc/94/36/32/570943632.db2.gz DQENCBRUXLGERV-IBGZPJMESA-N 1 0 375.516 4.039 50 30 GIEARO C[C@@H]1CCCC[N@@H+]1Cc1ccccc1CNC(=O)CCc1ccc(C#N)cc1 ZINC000032930754 570944115 /nfs/dbraw/zinc/94/41/15/570944115.db2.gz DNUPAPNIWASWIB-LJQANCHMSA-N 1 0 375.516 4.182 50 30 GIEARO CC(C)[C@@H](C)[N@@H+]1Cc2ccc(N[C@H]3CCN(c4ccc(C#N)cc4)C3=O)cc2C1 ZINC000108081024 570982704 /nfs/dbraw/zinc/98/27/04/570982704.db2.gz GXGVWCWQSUDXJM-HXOBKFHXSA-N 1 0 388.515 4.136 50 30 GIEARO CCOc1cc(C[N@H+](C)CCOc2ccc(C#N)cc2)ccc1OC(F)F ZINC000040086162 821133382 /nfs/dbraw/zinc/13/33/82/821133382.db2.gz ZETQMXWFJIYUQC-UHFFFAOYSA-N 1 0 376.403 4.069 50 30 GIEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@H](Nc3ccc(F)c(F)c3)C2)s1 ZINC000012300574 212096152 /nfs/dbraw/zinc/09/61/52/212096152.db2.gz OZBALQSJVXLCHA-INIZCTEOSA-N 1 0 390.499 4.225 50 30 GIEARO C=CCc1ccc(OC[C@H](O)C[NH+]2CCC(Cc3ccccc3)CC2)c(OC)c1 ZINC000005073687 212081403 /nfs/dbraw/zinc/08/14/03/212081403.db2.gz POXGDXUMCZNRCN-HSZRJFAPSA-N 1 0 395.543 4.118 50 30 GIEARO COc1ccc(C[N@H+](C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000013060664 221259279 /nfs/dbraw/zinc/25/92/79/221259279.db2.gz VKIVLHLHIBTPLH-UHFFFAOYSA-N 1 0 397.544 4.358 50 30 GIEARO CC(C)(C)n1cc(C#N)cc1NC(=O)NC[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000058304947 222048926 /nfs/dbraw/zinc/04/89/26/222048926.db2.gz FQUKCGCGKMCFPE-INIZCTEOSA-N 1 0 385.537 4.135 50 30 GIEARO C/C(=N\N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000020103236 518459353 /nfs/dbraw/zinc/45/93/53/518459353.db2.gz RGESARGXJNLOGU-HKOYGPOVSA-N 1 0 388.471 4.290 50 30 GIEARO C=C(C)Cn1c(C(=O)N(CC[NH+](C)C)Cc2ccccc2)cc2oc(C)cc21 ZINC000004375530 518638297 /nfs/dbraw/zinc/63/82/97/518638297.db2.gz PZRKFMYGVMWSGN-UHFFFAOYSA-N 1 0 379.504 4.323 50 30 GIEARO C=CCOc1c(Br)cc(C[NH2+]CCc2ccccc2F)cc1OC ZINC000022074604 519002165 /nfs/dbraw/zinc/00/21/65/519002165.db2.gz BUDHDXPMHRVJAC-UHFFFAOYSA-N 1 0 394.284 4.494 50 30 GIEARO C=CCOc1cccc(NC(=O)N(Cc2ccccc2)C2CC[NH+](C)CC2)c1 ZINC000072314318 519054616 /nfs/dbraw/zinc/05/46/16/519054616.db2.gz PMAHICZDJYSEHR-UHFFFAOYSA-N 1 0 379.504 4.380 50 30 GIEARO CN1c2ccccc2C(C)(C)C1=CC(=O)C[n+]1ccc(C(=O)c2ccccc2)cc1 ZINC000017949318 524035327 /nfs/dbraw/zinc/03/53/27/524035327.db2.gz WODMGVOQYAYICN-JJIBRWJFSA-N 1 0 397.498 4.086 50 30 GIEARO Cc1ccc(Cn2c[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000002532612 524773546 /nfs/dbraw/zinc/77/35/46/524773546.db2.gz OONZCGUGDSSCHZ-UHFFFAOYSA-N 1 0 386.431 4.077 50 30 GIEARO Cc1ccsc1C(=O)[C@H]1CCC[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000014969832 525830132 /nfs/dbraw/zinc/83/01/32/525830132.db2.gz JPLCSPWCKWVUMP-FQEVSTJZSA-N 1 0 381.541 4.274 50 30 GIEARO COc1cccc(C2(C#N)CC[N+](C)(CC(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000012371969 525847531 /nfs/dbraw/zinc/84/75/31/525847531.db2.gz XUJMRMMDUQDBCK-UHFFFAOYSA-N 1 0 383.899 4.233 50 30 GIEARO C[C@@H]([C@@H](O)c1ccccc1)[N@H+](C)CC#CCC(O)(c1ccccc1)c1ccccc1 ZINC000020411686 526018274 /nfs/dbraw/zinc/01/82/74/526018274.db2.gz MHYMFBGDRNOBJX-BKMJKUGQSA-N 1 0 399.534 4.370 50 30 GIEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(C)c(-c4cccc(C)c4)nn32)CC1 ZINC000040216775 526608501 /nfs/dbraw/zinc/60/85/01/526608501.db2.gz NIUCNJPYJDTQAV-UHFFFAOYSA-N 1 0 375.520 4.020 50 30 GIEARO O=[N+]([O-])c1cccc(/C=N\c2nc3ccccc3n2CC[NH+]2CCCCC2)c1 ZINC000017186190 527384564 /nfs/dbraw/zinc/38/45/64/527384564.db2.gz XJSOZXHILNGFNO-JWGURIENSA-N 1 0 377.448 4.181 50 30 GIEARO CC[NH+](CC)CCCNc1c2c(c(C#N)c3nc4ccccc4n31)CCCC2 ZINC000005190332 570495564 /nfs/dbraw/zinc/49/55/64/570495564.db2.gz OIBRBNHCERXSSQ-UHFFFAOYSA-N 1 0 375.520 4.382 50 30 GIEARO C=CCC[C@@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036147227 570549290 /nfs/dbraw/zinc/54/92/90/570549290.db2.gz VPBYIJZOTVZTTE-YADHBBJMSA-N 1 0 382.479 4.148 50 30 GIEARO N#Cc1ccccc1Sc1ccccc1C(=O)N[C@@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000036389872 570671495 /nfs/dbraw/zinc/67/14/95/570671495.db2.gz LMRLEVMGMCWNEG-RTBURBONSA-N 1 0 377.513 4.066 50 30 GIEARO COc1cccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1O ZINC000252429318 570955533 /nfs/dbraw/zinc/95/55/33/570955533.db2.gz BYKIBMZSNQDEBY-UHFFFAOYSA-N 1 0 399.494 4.122 50 30 GIEARO COc1ccc(C(=O)C(C(=S)Nc2ccc(C)cc2)[n+]2ccccc2)cc1 ZINC000005656708 571046312 /nfs/dbraw/zinc/04/63/12/571046312.db2.gz LOQXYZUIZYCQJN-UHFFFAOYSA-O 1 0 377.489 4.342 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](C)C[C@@](C)(O)c4ccccc4)[C@H]3C[C@@H]12 ZINC000004023038 817497076 /nfs/dbraw/zinc/49/70/76/817497076.db2.gz ZZDYKMFBSRRGAE-FKULMBCPSA-N 1 0 397.559 4.140 50 30 GIEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1 ZINC000012974873 221250990 /nfs/dbraw/zinc/25/09/90/221250990.db2.gz YHZBKKYRILPZDX-IIBYNOLFSA-N 1 0 396.537 4.069 50 30 GIEARO Cc1ccc2[nH]c([C@@H]([NH2+]C3CCN(c4cc(C#N)ccn4)CC3)C(C)C)nc2c1 ZINC000095520539 136181324 /nfs/dbraw/zinc/18/13/24/136181324.db2.gz DDZSARQFDHRSFK-QFIPXVFZSA-N 1 0 388.519 4.094 50 30 GIEARO N#Cc1c(NC(=O)C[NH2+][C@@H]2CCCc3ccccc32)sc2c1CCCCC2 ZINC000058137443 222041563 /nfs/dbraw/zinc/04/15/63/222041563.db2.gz AZEYFOVFCDMJMG-LJQANCHMSA-N 1 0 379.529 4.494 50 30 GIEARO C=C(C)CC[C@@H](C)[NH+]1CCC(n2nccc2NC(=O)Cc2ccccc2)CC1 ZINC000012570631 518589220 /nfs/dbraw/zinc/58/92/20/518589220.db2.gz QCNBWVVKGVLCHM-LJQANCHMSA-N 1 0 380.536 4.446 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCc4ccc(OC)cc4)[C@H]3C[C@H]12 ZINC000012661644 518661762 /nfs/dbraw/zinc/66/17/62/518661762.db2.gz FJUTWCVPMLKPLN-AQKHVRLOSA-N 1 0 383.532 4.142 50 30 GIEARO CCCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)C=CCc1ccc([N+](=O)[O-])o1 ZINC000004785563 520568161 /nfs/dbraw/zinc/56/81/61/520568161.db2.gz MXSSMVDONZKESZ-NEXQYMHDSA-N 1 0 383.495 4.021 50 30 GIEARO COc1ccc(-c2c[n+](CC(=O)Nc3ccc(C(C)C)cc3)c3n2CCC3)cc1 ZINC000017209440 523082782 /nfs/dbraw/zinc/08/27/82/523082782.db2.gz BQHOMYGTZDXLHC-UHFFFAOYSA-O 1 0 390.507 4.160 50 30 GIEARO COc1ccc(C(=O)/C=C/c2ccc(NC(C)=O)cc2)cc1C[NH+]1CCCC1 ZINC000007715554 523542237 /nfs/dbraw/zinc/54/22/37/523542237.db2.gz ZKOKXXLEZCEGMT-YRNVUSSQSA-N 1 0 378.472 4.146 50 30 GIEARO CCc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1 ZINC000017246089 523976758 /nfs/dbraw/zinc/97/67/58/523976758.db2.gz JIYSFYQXEUAPPT-UHFFFAOYSA-O 1 0 380.899 4.243 50 30 GIEARO Cc1cccc(NC(=[NH2+])Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)c1 ZINC000002201008 524667464 /nfs/dbraw/zinc/66/74/64/524667464.db2.gz SSQVENCNKHISOZ-UHFFFAOYSA-N 1 0 399.907 4.082 50 30 GIEARO C[C@@H]1C[C@@H](OC[C@H](S)C[NH+]2CCN(c3ccc(F)cc3)CC2)CC(C)(C)C1 ZINC000057600749 525284108 /nfs/dbraw/zinc/28/41/08/525284108.db2.gz BTIQAQKFOTYDAV-DUXKGJEZSA-N 1 0 394.600 4.478 50 30 GIEARO C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)C[n+]1ccccc1 ZINC000253500704 525913931 /nfs/dbraw/zinc/91/39/31/525913931.db2.gz JCXKLDMPWBYJSG-WGHDKNDMSA-N 1 0 394.579 4.483 50 30 GIEARO Cc1c([C@H](C)[NH2+]Cc2ccc(C#CC(C)(C)O)s2)cnn1-c1cccc(F)c1 ZINC000012373502 525919724 /nfs/dbraw/zinc/91/97/24/525919724.db2.gz RPRVXDPWIPKEBA-HNNXBMFYSA-N 1 0 397.519 4.355 50 30 GIEARO C(=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)\c1ccc2c(c1)OCO2 ZINC000019848787 570225339 /nfs/dbraw/zinc/22/53/39/570225339.db2.gz HWBZNJGHTCPJCL-NLRVBDNBSA-N 1 0 399.494 4.156 50 30 GIEARO N#Cc1c2c(c(N3CCCCC3)nc1SCC[NH+]1CCCCC1)CCCC2 ZINC000006764441 570575890 /nfs/dbraw/zinc/57/58/90/570575890.db2.gz ANALDQNSABPGNB-UHFFFAOYSA-N 1 0 384.593 4.400 50 30 GIEARO COc1ccc(-c2c[n+](CC(=O)c3ccc(C)cc3)c3n2CCCCC3)cc1 ZINC000003204045 570596400 /nfs/dbraw/zinc/59/64/00/570596400.db2.gz DXZLNNSNPWOVTB-UHFFFAOYSA-N 1 0 375.492 4.369 50 30 GIEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+]2CC[C@@H]3CCCC[C@H]3C2)c1C#N ZINC000239309695 570826208 /nfs/dbraw/zinc/82/62/08/570826208.db2.gz HTOCIVCNPWYJSK-OALUTQOASA-N 1 0 394.519 4.069 50 30 GIEARO C[C@H](Oc1ccccc1C#N)C(=O)NCc1ccccc1C[N@@H+]1CCCC[C@@H]1C ZINC000105629397 570930728 /nfs/dbraw/zinc/93/07/28/570930728.db2.gz NSTQSQCBZNTYLE-OALUTQOASA-N 1 0 391.515 4.016 50 30 GIEARO O=C(Nc1cccc(C#Cc2cccs2)c1)N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000058309909 570983503 /nfs/dbraw/zinc/98/35/03/570983503.db2.gz LGHCRLWZLVEHDP-HXUWFJFHSA-N 1 0 379.529 4.240 50 30 GIEARO C=CC[N@H+]1CC[C@H](Cn2cnc(-c3ccccc3)c2-c2cnc(CCC)nc2)C1 ZINC000065407028 571000585 /nfs/dbraw/zinc/00/05/85/571000585.db2.gz DTMBQICMRJPGMN-IBGZPJMESA-N 1 0 387.531 4.468 50 30 GIEARO N#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020815532 818632008 /nfs/dbraw/zinc/63/20/08/818632008.db2.gz OCPAOTDJPUHFGY-UHFFFAOYSA-N 1 0 398.466 4.378 50 30 GIEARO CC1(C)SC(=S)N(c2ccccc2)[C@H]1[N+](=O)Cc1cccc([N+](=O)[O-])c1 ZINC000001304047 212233729 /nfs/dbraw/zinc/23/37/29/212233729.db2.gz BKGHXCZAKDLDTK-BKAYVGFPSA-N 1 0 387.486 4.167 50 30 GIEARO C=C(C)C[NH+]1CCN(c2cc(CCC)nc3c(-c4ccccc4)cnn32)CC1 ZINC000005322241 212081099 /nfs/dbraw/zinc/08/10/99/212081099.db2.gz PTJHUPSSQHNVFZ-UHFFFAOYSA-N 1 0 375.520 4.047 50 30 GIEARO O=C(C[n+]1ccc(-c2cccc(Br)c2)nc1)c1ccc(Cl)cc1 ZINC000005713874 220894974 /nfs/dbraw/zinc/89/49/74/220894974.db2.gz YFYWPRWZRYWISC-UHFFFAOYSA-N 1 0 388.672 4.335 50 30 GIEARO N#Cc1ccc(OCCCC[NH+]2CCN(c3nsc4ccccc43)CC2)cc1 ZINC000013722568 221284158 /nfs/dbraw/zinc/28/41/58/221284158.db2.gz AUMPVHDSYYPENL-UHFFFAOYSA-N 1 0 392.528 4.149 50 30 GIEARO CCc1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)[NH+]2CCCC2)cc1 ZINC000035673081 221831316 /nfs/dbraw/zinc/83/13/16/221831316.db2.gz BBAWIVIJAAUCCY-NRFANRHFSA-N 1 0 387.487 4.420 50 30 GIEARO CC(C)[C@@H]1CN(C(=O)c2ccccc2C#N)CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000071752887 222192047 /nfs/dbraw/zinc/19/20/47/222192047.db2.gz GHIBFOUPSSLUMO-QFIPXVFZSA-N 1 0 379.479 4.070 50 30 GIEARO C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)C[n+]1ccccc1 ZINC000238900519 518185601 /nfs/dbraw/zinc/18/56/01/518185601.db2.gz JCXKLDMPWBYJSG-WRRVINCMSA-N 1 0 394.579 4.483 50 30 GIEARO C#CCOc1ccc(/C=N/C2CC[NH+](Cc3ccccc3)CC2)cc1OCC ZINC000006600497 518321011 /nfs/dbraw/zinc/32/10/11/518321011.db2.gz SDVAZPNOHXAWEY-XIEYBQDHSA-N 1 0 376.500 4.181 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCc4ccccc4OC)[C@H]3C[C@@H]12 ZINC000012661623 518660488 /nfs/dbraw/zinc/66/04/88/518660488.db2.gz LYFSZLNQEISTTA-BUIJDSLFSA-N 1 0 383.532 4.142 50 30 GIEARO C=CCNc1nc(N2CCCCC2)c(C#N)c2c1C[N@@H+](C1CCCCC1)CC2 ZINC000013510971 518964153 /nfs/dbraw/zinc/96/41/53/518964153.db2.gz HZDPCMFPVYWPGY-UHFFFAOYSA-N 1 0 379.552 4.232 50 30 GIEARO CC(C)N(C(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)c1ccccc1 ZINC000013787009 519560998 /nfs/dbraw/zinc/56/09/98/519560998.db2.gz HYMCMNQBEUNPMK-UHFFFAOYSA-N 1 0 394.926 4.484 50 30 GIEARO CCCCCCCC[n+]1c(C)n(CC)c2cc(C(=O)OC)c(C(=O)OC)cc21 ZINC000097990124 520048396 /nfs/dbraw/zinc/04/83/96/520048396.db2.gz RTULNVBZANXCIG-UHFFFAOYSA-N 1 0 389.516 4.191 50 30 GIEARO C[C@H](Oc1cccc(Cl)c1)C(=O)ONC(=[NH2+])Cc1cccc2ccccc21 ZINC000004978555 525948189 /nfs/dbraw/zinc/94/81/89/525948189.db2.gz SYGZFJUXYZNENR-AWEZNQCLSA-N 1 0 382.847 4.319 50 30 GIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccs1 ZINC000020171970 570246189 /nfs/dbraw/zinc/24/61/89/570246189.db2.gz BKXOGYZZWFNIQF-IBGZPJMESA-N 1 0 398.528 4.058 50 30 GIEARO CCN(CC)c1ccc(C=[NH+]N2CCN(Cc3ccccc3Cl)CC2)cc1 ZINC000238900246 570427499 /nfs/dbraw/zinc/42/74/99/570427499.db2.gz IEFBPLMVUXKBJU-UHFFFAOYSA-N 1 0 384.955 4.338 50 30 GIEARO CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C)CC1 ZINC000004115350 570957276 /nfs/dbraw/zinc/95/72/76/570957276.db2.gz FMFVHYXQNLPFNR-UHFFFAOYSA-N 1 0 375.520 4.152 50 30 GIEARO CC[NH+](CC)CCCNc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2 ZINC000002299411 817383472 /nfs/dbraw/zinc/38/34/72/817383472.db2.gz GNCSCOWPECXWFG-UHFFFAOYSA-N 1 0 382.508 4.208 50 30 GIEARO O=C(C[n+]1c2ccc(F)c(F)c2n2c1CCCCC2)c1ccc(Cl)cc1 ZINC000003252105 817428247 /nfs/dbraw/zinc/42/82/47/817428247.db2.gz IVXQWWAIXUPWIY-UHFFFAOYSA-N 1 0 375.826 4.470 50 30 GIEARO C=CCOc1ccc(C[N@H+](C)C[C@H](O)COc2cccc3ccccc32)cc1 ZINC000003390777 817447280 /nfs/dbraw/zinc/44/72/80/817447280.db2.gz XIKYZTGDAQDTNU-NRFANRHFSA-N 1 0 377.484 4.276 50 30 GIEARO OCCC#Cc1ccc(C[N@@H+]2CCC[C@@](CO)(CCCc3ccccc3)C2)cc1 ZINC000012577835 818167418 /nfs/dbraw/zinc/16/74/18/818167418.db2.gz RYNYDUFFGWTVFD-SANMLTNESA-N 1 0 391.555 4.018 50 30 GIEARO COc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccco3)[NH+]3CCCCC3)o2)cc1 ZINC000027992922 820302776 /nfs/dbraw/zinc/30/27/76/820302776.db2.gz XJPPQURDMIOPAM-IBGZPJMESA-N 1 0 392.459 4.454 50 30 GIEARO Cc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccc(N(C)C)cc3)[NH+](C)C)o2)cc1 ZINC000027991034 820302849 /nfs/dbraw/zinc/30/28/49/820302849.db2.gz AAVOIRJXULUILF-NRFANRHFSA-N 1 0 389.503 4.303 50 30 GIEARO C[N@H+](Cc1ccccc1NCC(=O)Nc1cccc(C#N)c1)C1CCCCC1 ZINC000007977021 221017783 /nfs/dbraw/zinc/01/77/83/221017783.db2.gz MVWFPSIVDHMABR-UHFFFAOYSA-N 1 0 376.504 4.373 50 30 GIEARO C=C(C)CNC(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012701637 518606854 /nfs/dbraw/zinc/60/68/54/518606854.db2.gz GIBNFLQQKAZMKN-UHFFFAOYSA-N 1 0 378.516 4.078 50 30 GIEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(C)c(-c4ccc(C)cc4)nn32)CC1 ZINC000035477202 518607655 /nfs/dbraw/zinc/60/76/55/518607655.db2.gz ZUWMCKPXRSHHHC-UHFFFAOYSA-N 1 0 375.520 4.020 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCc4ccccc4OC)[C@H]3C[C@H]12 ZINC000012661622 518660787 /nfs/dbraw/zinc/66/07/87/518660787.db2.gz LYFSZLNQEISTTA-IFJBLMCRSA-N 1 0 383.532 4.142 50 30 GIEARO CCN(CC)c1ccc(/C=[NH+]/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1 ZINC000019773002 520883202 /nfs/dbraw/zinc/88/32/02/520883202.db2.gz IASKDEZLTHUFJE-JJIBRWJFSA-N 1 0 384.955 4.338 50 30 GIEARO Cc1ccc(Cl)cc1NC(=O)C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2 ZINC000017209404 524743873 /nfs/dbraw/zinc/74/38/73/524743873.db2.gz GTXAKCPCAFTSHO-UHFFFAOYSA-O 1 0 384.862 4.128 50 30 GIEARO Cc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1C ZINC000016974136 525094438 /nfs/dbraw/zinc/09/44/38/525094438.db2.gz UYLZMJGSXPCDGE-UHFFFAOYSA-O 1 0 380.899 4.298 50 30 GIEARO Cc1ccc(-c2c[n+](CC(=O)c3ccc(OC(F)F)cc3)c3n2CCC3)cc1 ZINC000017015696 525711305 /nfs/dbraw/zinc/71/13/05/525711305.db2.gz GHMZUHJOOMFSDO-UHFFFAOYSA-N 1 0 383.418 4.182 50 30 GIEARO C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)C[n+]1ccccc1 ZINC000253500705 525914269 /nfs/dbraw/zinc/91/42/69/525914269.db2.gz JCXKLDMPWBYJSG-ZDKYERLUSA-N 1 0 394.579 4.483 50 30 GIEARO O=C(/C=C/c1cn(C[C@@H](O)C[NH+]2CCCCC2)c2ccccc12)c1cccs1 ZINC000004116435 527646454 /nfs/dbraw/zinc/64/64/54/527646454.db2.gz VKEYFMSDOKCVMT-VYENPZKTSA-N 1 0 394.540 4.446 50 30 GIEARO O=C(/C=C/c1cn(C[C@@H](O)C[NH+]2CCCCC2)c2ccccc12)c1ccccc1 ZINC000004116451 527646980 /nfs/dbraw/zinc/64/69/80/527646980.db2.gz FUQMWHMVNUKFRR-TWLJRWAQSA-N 1 0 388.511 4.384 50 30 GIEARO O=C(/C=C\c1cn(C[C@@H](O)C[NH+]2CCCCC2)c2ccccc12)c1cccs1 ZINC000033539924 527660368 /nfs/dbraw/zinc/66/03/68/527660368.db2.gz VKEYFMSDOKCVMT-GDWUOILNSA-N 1 0 394.540 4.446 50 30 GIEARO N#Cc1ccccc1Sc1ccccc1C(=O)N[C@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000036389873 570671529 /nfs/dbraw/zinc/67/15/29/570671529.db2.gz LMRLEVMGMCWNEG-RBUKOAKNSA-N 1 0 377.513 4.066 50 30 GIEARO C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccccc1C[N@@H+]1CCCC[C@H]1C ZINC000036398545 570683478 /nfs/dbraw/zinc/68/34/78/570683478.db2.gz YCUQYENCZVDZRV-RTBURBONSA-N 1 0 391.515 4.016 50 30 GIEARO CC[NH+]1CCN(c2nc3ccccc3nc2Nc2sc(C)c(C)c2C#N)CC1 ZINC000002331509 817384315 /nfs/dbraw/zinc/38/43/15/817384315.db2.gz WWZCLTAMWFOWQH-UHFFFAOYSA-N 1 0 392.532 4.065 50 30 GIEARO N#Cc1cccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000058160066 823365779 /nfs/dbraw/zinc/36/57/79/823365779.db2.gz RAHRQFLYKSHFCA-UHFFFAOYSA-N 1 0 396.494 4.133 50 30 GIEARO COc1ccc(C[N@@H+]2CCC[C@H](c3nnc(C4CCCCC4)[nH]3)C2)cc1C#N ZINC000095993105 212153102 /nfs/dbraw/zinc/15/31/02/212153102.db2.gz JZQUPKWMSJTKFH-SFHVURJKSA-N 1 0 379.508 4.112 50 30 GIEARO C=CCOc1ccc(C[NH2+]CCc2ccc(OC)cc2)cc1Br ZINC000006600522 212081599 /nfs/dbraw/zinc/08/15/99/212081599.db2.gz XNAKAXGWCZKLHD-UHFFFAOYSA-N 1 0 376.294 4.355 50 30 GIEARO COc1ccc([C@H](CNc2oc(-c3ccc(C)cc3)nc2C#N)[NH+](C)C)cc1 ZINC000027793570 221661702 /nfs/dbraw/zinc/66/17/02/221661702.db2.gz BSQUTIMSZBSMMX-FQEVSTJZSA-N 1 0 376.460 4.245 50 30 GIEARO C[C@@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc2c(c1)CCCC2 ZINC000057383547 222032010 /nfs/dbraw/zinc/03/20/10/222032010.db2.gz HQMDRSQNOABDPN-CQSZACIVSA-N 1 0 379.529 4.277 50 30 GIEARO CCCCCCCOc1ccc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1 ZINC000098044692 520063322 /nfs/dbraw/zinc/06/33/22/520063322.db2.gz XWVLELKPTHTTIS-HXUWFJFHSA-N 1 0 377.492 4.482 50 30 GIEARO Cc1c([C@H](C)[NH2+]Cc2ccc(C#CC(C)(C)O)s2)cnn1-c1ccccc1 ZINC000011879478 570233947 /nfs/dbraw/zinc/23/39/47/570233947.db2.gz DSMLBFWCFFPSMP-INIZCTEOSA-N 1 0 379.529 4.215 50 30 GIEARO CC(=O)Nc1ccnn1C1CC[NH+](Cc2ccccc2C#Cc2ccccc2)CC1 ZINC000015074496 570246603 /nfs/dbraw/zinc/24/66/03/570246603.db2.gz BBDOSUAYTWPNGT-UHFFFAOYSA-N 1 0 398.510 4.078 50 30 GIEARO CCCCCCC[N@H+](CC)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1 ZINC000008220878 570524893 /nfs/dbraw/zinc/52/48/93/570524893.db2.gz ALOBUEHUHMBRLE-FQEVSTJZSA-N 1 0 384.586 4.164 50 30 fda GIEARO C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccccc1C[N@@H+]1CCCC[C@@H]1C ZINC000036398546 570683260 /nfs/dbraw/zinc/68/32/60/570683260.db2.gz YCUQYENCZVDZRV-RBUKOAKNSA-N 1 0 391.515 4.016 50 30 GIEARO Cc1cc2nc(N(CCC[NH+](C)C)C(=O)c3ccc(C#N)cc3)sc2c(C)c1 ZINC000004359804 570706189 /nfs/dbraw/zinc/70/61/89/570706189.db2.gz KXYIACYOCSYNQR-UHFFFAOYSA-N 1 0 392.528 4.383 50 30 GIEARO COc1cccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000019682495 571028358 /nfs/dbraw/zinc/02/83/58/571028358.db2.gz NZKNVDCWLGGGHM-NLRVBDNBSA-N 1 0 383.495 4.417 50 30 GIEARO Cc1cc(C(=O)C[n+]2cccc(Br)c2)c(C)n1Cc1ccccc1 ZINC000003435264 817454693 /nfs/dbraw/zinc/45/46/93/817454693.db2.gz XDHUHIIACVRVIF-UHFFFAOYSA-N 1 0 384.297 4.086 50 30 GIEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccc(C)cc4)c(C)nn32)CC1 ZINC000005305289 212081157 /nfs/dbraw/zinc/08/11/57/212081157.db2.gz JNDAUMPWAXZUOU-UHFFFAOYSA-N 1 0 375.520 4.020 50 30 GIEARO C[NH+](C)CCNc1oc(-c2ccc(COc3ccc(Cl)cc3)o2)nc1C#N ZINC000008654620 221048881 /nfs/dbraw/zinc/04/88/81/221048881.db2.gz CFILHMCYGQQGHC-UHFFFAOYSA-N 1 0 386.839 4.012 50 30 GIEARO N#Cc1ccccc1-c1ccccc1C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000014095401 221298676 /nfs/dbraw/zinc/29/86/76/221298676.db2.gz ZCJSLURACNVHER-JOCHJYFZSA-N 1 0 385.467 4.385 50 30 GIEARO N#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2csc3ccccc23)CC1 ZINC000028620163 221682140 /nfs/dbraw/zinc/68/21/40/221682140.db2.gz VCKHPMZGYZRYCK-UHFFFAOYSA-N 1 0 378.457 4.003 50 30 GIEARO CCN(C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1)[C@@H](C)c1ccc(C#N)cc1 ZINC000069349163 222172748 /nfs/dbraw/zinc/17/27/48/222172748.db2.gz CXDGZTXZRKMKQS-PXNSSMCTSA-N 1 0 380.492 4.081 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+](C)[C@@H](C)[C@@H](O)c4ccccc4)[C@H]3C[C@H]12 ZINC000012660727 518660397 /nfs/dbraw/zinc/66/03/97/518660397.db2.gz RNTVEMBMXUXGLJ-MUVSAAHNSA-N 1 0 397.559 4.355 50 30 GIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]Cc4ccc(OC)c(OC)c4)[C@H]3C[C@@H]12 ZINC000012659835 518661348 /nfs/dbraw/zinc/66/13/48/518661348.db2.gz UNCXCKBXOLLLTG-HAYPCEDWSA-N 1 0 399.531 4.108 50 30 GIEARO COc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCCCC3)cc1 ZINC000013510315 523593483 /nfs/dbraw/zinc/59/34/83/523593483.db2.gz QBCBXGNZPXWAHB-UHFFFAOYSA-N 1 0 391.491 4.069 50 30 GIEARO N#CCCCOc1ccc2c(c1)c1cc[n+](CCCC#N)cc1n2CCCC#N ZINC000068605529 526446330 /nfs/dbraw/zinc/44/63/30/526446330.db2.gz UNIVUKFZLBRZDJ-UHFFFAOYSA-N 1 0 386.479 4.372 50 30 GIEARO O=C(c1ccc(Cl)cc1)C(C(=S)NCc1ccccc1)[n+]1ccccc1 ZINC000012566423 527588739 /nfs/dbraw/zinc/58/87/39/527588739.db2.gz RHLAKVLDMMEOEA-UHFFFAOYSA-O 1 0 381.908 4.356 50 30 GIEARO O=C(/C=C/c1cn(C[C@H](O)C[NH+]2CCCCC2)c2ccccc12)c1cccs1 ZINC000004116434 527646406 /nfs/dbraw/zinc/64/64/06/527646406.db2.gz VKEYFMSDOKCVMT-GNISGLHKSA-N 1 0 394.540 4.446 50 30 GIEARO C=C(C)CNC(=O)c1cc(Cl)ccc1OC1CC[NH+](C2CCCC2)CC1 ZINC000011661321 570233555 /nfs/dbraw/zinc/23/35/55/570233555.db2.gz FUMAQGGZCBKWCP-UHFFFAOYSA-N 1 0 376.928 4.432 50 30 GIEARO COc1ccc(C(=[NH2+])NOC(=O)c2cc(-c3ccccc3)nc3ccccc32)cc1 ZINC000004184131 570361867 /nfs/dbraw/zinc/36/18/67/570361867.db2.gz CWOTXTPBYYTSAR-UHFFFAOYSA-N 1 0 397.434 4.388 50 30 GIEARO Cc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C ZINC000004672380 570820282 /nfs/dbraw/zinc/82/02/82/570820282.db2.gz RYCBRCZZTJRNED-UHFFFAOYSA-N 1 0 383.517 4.105 50 30 GIEARO C[C@H](Oc1ccccc1C#N)C(=O)NCc1ccccc1C[N@@H+]1CCCC[C@H]1C ZINC000060475346 570823175 /nfs/dbraw/zinc/82/31/75/570823175.db2.gz NSTQSQCBZNTYLE-MOPGFXCFSA-N 1 0 391.515 4.016 50 30 GIEARO CCCc1cc(N2CC[NH+](C3CCCC3)CC2)n2c3ccccc3nc2c1C#N ZINC000004136203 570961214 /nfs/dbraw/zinc/96/12/14/570961214.db2.gz XLSJMWZSJIRUQS-UHFFFAOYSA-N 1 0 387.531 4.376 50 30 GIEARO COc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019682367 571028333 /nfs/dbraw/zinc/02/83/33/571028333.db2.gz CYCFKJOMTSSBSV-NLRVBDNBSA-N 1 0 383.495 4.417 50 30 GIEARO N#Cc1c(NC(=O)CC[N@@H+]2CCc3ccccc3C2)sc2c1CCCCC2 ZINC000002626976 817393488 /nfs/dbraw/zinc/39/34/88/817393488.db2.gz RZQONINWITYQCB-UHFFFAOYSA-N 1 0 379.529 4.276 50 30 GIEARO COc1ccccc1[C@H](CNc1oc(-c2ccc(C)cc2)nc1C#N)[NH+](C)C ZINC000027562194 820259636 /nfs/dbraw/zinc/25/96/36/820259636.db2.gz ZYTASXABLBDXCL-IBGZPJMESA-N 1 0 376.460 4.245 50 30 GIEARO COc1ccc([C@@H](CNc2oc(-c3ccccc3F)nc2C#N)[NH+](C)C)cc1 ZINC000027793556 221661556 /nfs/dbraw/zinc/66/15/56/221661556.db2.gz IXSLMRJZYWQLNH-LJQANCHMSA-N 1 0 380.423 4.076 50 30 GIEARO C=CCOc1c(Br)cc(C[NH2+]Cc2ccccc2OC)cc1OC ZINC000013720664 519001346 /nfs/dbraw/zinc/00/13/46/519001346.db2.gz VMOKIRFGSMGZCB-UHFFFAOYSA-N 1 0 392.293 4.321 50 30 GIEARO CCOc1ccc(C(=O)Nc2nc3ccccc3n2CC[NH+](CC)CC)cc1 ZINC000012566281 520842713 /nfs/dbraw/zinc/84/27/13/520842713.db2.gz QRPHCYRVULLHAJ-UHFFFAOYSA-N 1 0 380.492 4.413 50 30 GIEARO C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)C[n+]1ccccc1 ZINC000238900517 525349353 /nfs/dbraw/zinc/34/93/53/525349353.db2.gz JCXKLDMPWBYJSG-KBAYWNPVSA-N 1 0 394.579 4.483 50 30 GIEARO N#Cc1ccc(CSCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000048143305 570219088 /nfs/dbraw/zinc/21/90/88/570219088.db2.gz VNCPZFNUWIBOIJ-UHFFFAOYSA-N 1 0 393.556 4.094 50 30 GIEARO C[NH+](C)CCO/N=C1\CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000033938221 570530231 /nfs/dbraw/zinc/53/02/31/570530231.db2.gz VDVFPECJIDUPKS-JXSDDLAKSA-N 1 0 376.585 4.324 50 30 GIEARO C=CCC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036146967 570549580 /nfs/dbraw/zinc/54/95/80/570549580.db2.gz PIXQWJWTGYJLKI-GGAORHGYSA-N 1 0 394.515 4.018 50 30 GIEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+]2CC[C@H]3CCCC[C@H]3C2)c1C#N ZINC000239309694 570826222 /nfs/dbraw/zinc/82/62/22/570826222.db2.gz HTOCIVCNPWYJSK-MOPGFXCFSA-N 1 0 394.519 4.069 50 30 GIEARO CC[NH+]1CCC(CN(C)C(=O)c2ccc(-c3ccc(C#N)cc3C)cc2)CC1 ZINC000584902342 570893353 /nfs/dbraw/zinc/89/33/53/570893353.db2.gz HHPIHVIEVSKVEJ-UHFFFAOYSA-N 1 0 375.516 4.338 50 30 GIEARO C[C@H]1CCCC[N@@H+]1Cc1ccccc1CNC(=O)CCc1ccc(C#N)cc1 ZINC000032930755 570944040 /nfs/dbraw/zinc/94/40/40/570944040.db2.gz DNUPAPNIWASWIB-IBGZPJMESA-N 1 0 375.516 4.182 50 30 GIEARO CCc1ccccc1NC(=O)CSc1nc2c(cc1C#N)C[N@@H+](C(C)C)CC2 ZINC000033317821 570972974 /nfs/dbraw/zinc/97/29/74/570972974.db2.gz AZOLOHNZCDECMA-UHFFFAOYSA-N 1 0 394.544 4.013 50 30 GIEARO