smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)CC1([NH2+]C[C@@H](O)c2ccc(C#N)cc2)CCS(=O)(=O)CC1 ZINC001116727422 846749121 /nfs/dbraw/zinc/74/91/21/846749121.db2.gz QQGIUPXPWRNUBT-OAHLLOKOSA-N 1 0 366.439 0.692 10 30 FCEERO N#Cc1ccc(CNC(=O)C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)cc1Cl ZINC001118345361 847392821 /nfs/dbraw/zinc/39/28/21/847392821.db2.gz JEDMBYJOTXZWKJ-UONOGXRCSA-N 1 0 362.817 0.105 10 30 FCEERO COCCO[C@@H]1C[C@H](CO)C[N@H+](C[C@@H](O)CC2(C#N)CCOCC2)C1 ZINC001118817229 847590424 /nfs/dbraw/zinc/59/04/24/847590424.db2.gz XCOFPCDJAAVECE-YESZJQIVSA-N 1 0 356.463 0.404 10 30 FCEERO C=CC[NH+]1CCC(NC(=O)C(=O)NCc2nc3c(s2)COCC3)CC1 ZINC001119689715 847939470 /nfs/dbraw/zinc/93/94/70/847939470.db2.gz IKDOFZJASIRZEU-UHFFFAOYSA-N 1 0 364.471 0.599 10 30 FCEERO C#CCN(C(=O)C(=O)NC[C@@H](C)CC(=O)OCC)C1CC[NH+](C)CC1 ZINC001119786041 847977642 /nfs/dbraw/zinc/97/76/42/847977642.db2.gz WGAPWWSSYNRPAH-AWEZNQCLSA-N 1 0 351.447 0.248 10 30 FCEERO C#CCNC(=O)CC[NH2+][C@H]1Cc2cc(Br)cnc2NC1=O ZINC001120612233 848254175 /nfs/dbraw/zinc/25/41/75/848254175.db2.gz XJBZSNQSWCDAOW-NSHDSACASA-N 1 0 351.204 0.436 10 30 FCEERO C=C(C)Cn1c([C@H]2CCS(=O)(=O)N2)nnc1N1CC[NH+](CC)CC1 ZINC001122617374 848524682 /nfs/dbraw/zinc/52/46/82/848524682.db2.gz XOVXBNQRJSVUKQ-CYBMUJFWSA-N 1 0 354.480 0.360 10 30 FCEERO C=CCOCC[N@@H+]1CC[C@]2(NC(=O)[C@H]3CC[C@@H](C(N)=O)O3)CCC[C@H]12 ZINC001278457928 862334621 /nfs/dbraw/zinc/33/46/21/862334621.db2.gz ACLXTYLGKXCPKZ-JTOWHCCKSA-N 1 0 351.447 0.335 10 30 FCEERO C=CC[NH2+]C[C@]1(C)CCN(C(=O)[C@@H]2CC[C@H](CN3CCOCC3)O2)C1 ZINC001278523685 862357172 /nfs/dbraw/zinc/35/71/72/862357172.db2.gz MJSTYIGYGDHGDQ-AOIWGVFYSA-N 1 0 351.491 0.880 10 30 FCEERO C[NH+](C)CC#CCNC(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O ZINC001251708439 857744787 /nfs/dbraw/zinc/74/47/87/857744787.db2.gz QSDQLAIAHIOWCO-KGLIPLIRSA-N 1 0 354.451 0.221 10 30 FCEERO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)C(=O)N2CCC(C)(C#N)CC2)C1 ZINC001256886402 858104160 /nfs/dbraw/zinc/10/41/60/858104160.db2.gz RNIGXOOXHSTYAN-OAHLLOKOSA-N 1 0 350.463 0.612 10 30 FCEERO C=C(C)CN(CC)C(=O)C(=O)NC1CCN(C(=O)CCC[NH2+]C)CC1 ZINC001261636815 858616437 /nfs/dbraw/zinc/61/64/37/858616437.db2.gz WYFFMXWMAKRXFU-UHFFFAOYSA-N 1 0 352.479 0.518 10 30 FCEERO C#CCC[NH+]1CCC(NC(=O)CN2CCCC3(CC3)S2(=O)=O)CC1 ZINC001263741470 859199172 /nfs/dbraw/zinc/19/91/72/859199172.db2.gz RIQBPBWTBRDTHC-UHFFFAOYSA-N 1 0 353.488 0.549 10 30 FCEERO C=C(C)CC[NH2+]C[C@@H]1C[C@H](C)CCN1C(=O)CN1CCN(C)C(=O)C1 ZINC001263995089 859272271 /nfs/dbraw/zinc/27/22/71/859272271.db2.gz OKUGPCJEGCDMOT-SJORKVTESA-N 1 0 350.507 0.943 10 30 FCEERO C#Cc1ccc(C(=O)N2CC[C@@H](C)C[C@H]2C[NH2+]CCS(C)(=O)=O)cn1 ZINC001264005393 859276509 /nfs/dbraw/zinc/27/65/09/859276509.db2.gz VRGCZBDBNQQSOM-PBHICJAKSA-N 1 0 363.483 0.938 10 30 FCEERO CC[C@@H]1[C@@H](NC(=O)CSCC#N)CC[N@@H+]1CCCN1C(=O)CNC1=O ZINC001264045458 859283090 /nfs/dbraw/zinc/28/30/90/859283090.db2.gz CXOBAMSNOFTSRB-QWHCGFSZSA-N 1 0 367.475 0.154 10 30 FCEERO C=CCNC(=O)[C@@H](C)[N@@H+]1CC[C@@H]2CN(C(=O)CSCC#N)C[C@@H]2C1 ZINC001264083485 859303640 /nfs/dbraw/zinc/30/36/40/859303640.db2.gz XUZRZRUSGZQXCA-KFWWJZLASA-N 1 0 350.488 0.714 10 30 FCEERO C#CCNC(=O)[C@H](C)[N@@H+]1CC[C@@H]2CN(C(=O)Cc3cncs3)C[C@@H]2C1 ZINC001264091144 859307364 /nfs/dbraw/zinc/30/73/64/859307364.db2.gz RBKBCDKVGBJORS-ZNMIVQPWSA-N 1 0 360.483 0.604 10 30 FCEERO CC#CC[N@H+]1C[C@@H](c2ccccc2)[C@H](NC(=O)CCCS(N)(=O)=O)C1 ZINC001264447018 859352796 /nfs/dbraw/zinc/35/27/96/859352796.db2.gz UMILOWSMFSIXHQ-DLBZAZTESA-N 1 0 363.483 0.663 10 30 FCEERO C=CCNC(=O)C[NH2+][C@@H]1CC[C@H](CNC(=O)C[C@H]2CCCC(=O)N2)C1 ZINC001264470079 859361197 /nfs/dbraw/zinc/36/11/97/859361197.db2.gz GJGWBCXZCBEWIW-RRFJBIMHSA-N 1 0 350.463 0.222 10 30 FCEERO C#CCC[NH2+][C@@H]1CN(C(=O)CCOCC(F)F)C[C@H]1c1cnn(C)c1 ZINC001264500206 859368509 /nfs/dbraw/zinc/36/85/09/859368509.db2.gz VRROCVSUVXWPOY-LSDHHAIUSA-N 1 0 354.401 0.999 10 30 FCEERO CCO[C@@H]1CN(C(=O)CSCC#N)C[C@H]1C[NH2+]Cc1cn(C)nc1C ZINC001264524074 859371848 /nfs/dbraw/zinc/37/18/48/859371848.db2.gz JYHAHTKETCWXKY-HZPDHXFCSA-N 1 0 365.503 0.938 10 30 FCEERO C#CCC[NH2+]C[C@@H]1C[C@H](C)CCN1C(=O)CS(=O)(=O)N(CC)CC ZINC001264560091 859384861 /nfs/dbraw/zinc/38/48/61/859384861.db2.gz DPIUTQINAJWREF-CVEARBPZSA-N 1 0 357.520 0.898 10 30 FCEERO CC#CC[NH2+]C[C@@H]1C[C@H](C)CCN1C(=O)CNS(=O)(=O)CCCC ZINC001264565718 859388182 /nfs/dbraw/zinc/38/81/82/859388182.db2.gz QWGGBHRMQHXNSS-CVEARBPZSA-N 1 0 357.520 0.946 10 30 FCEERO C=CCN1CC[C@H]([N@H+](C)CCCNC(=O)[C@H]2CC[C@@H](C(N)=O)C2)C1=O ZINC001265037092 859452127 /nfs/dbraw/zinc/45/21/27/859452127.db2.gz PKRYIRFKVMTIMI-ILXRZTDVSA-N 1 0 350.463 0.113 10 30 FCEERO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCCN1CC[NH+](CCC[C@H](C)O)CC1 ZINC001265265469 859456297 /nfs/dbraw/zinc/45/62/97/859456297.db2.gz YXMDLNAVXGYUJT-BZSNNMDCSA-N 1 0 353.507 0.862 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@@H]([NH2+][C@H](C)C(=O)NCC(F)(F)F)C1 ZINC001265558302 859462157 /nfs/dbraw/zinc/46/21/57/859462157.db2.gz USGPBMUUOHQLOF-LBELIVKGSA-N 1 0 363.380 0.881 10 30 FCEERO C=CCNC(=O)C[NH2+][C@@H](C)CCNC(=O)[C@@H]1OCCO[C@@H]1C(F)(F)F ZINC001266154982 859472260 /nfs/dbraw/zinc/47/22/60/859472260.db2.gz IBLSQIJJSPDRQP-UHTWSYAYSA-N 1 0 367.368 0.119 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[C@@H](C(=O)NCC[NH2+]CCCF)C1 ZINC001267001967 859494662 /nfs/dbraw/zinc/49/46/62/859494662.db2.gz CFSSURINEZLBJX-OAGGEKHMSA-N 1 0 355.454 0.882 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H](C)[NH2+]CC(=O)N(C)CC(F)(F)F ZINC001266973622 859494729 /nfs/dbraw/zinc/49/47/29/859494729.db2.gz OLTKBMYJDKLWBE-UTUOFQBUSA-N 1 0 351.369 0.693 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H]1CCC[N@H+]1CCNC(=O)NC(C)C ZINC001267274920 859502368 /nfs/dbraw/zinc/50/23/68/859502368.db2.gz AUERNTFAWLHLDW-XHSDSOJGSA-N 1 0 352.479 0.866 10 30 FCEERO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCC[N@H+](CCN1CCNC1=O)C1CC1 ZINC001267335116 859504183 /nfs/dbraw/zinc/50/41/83/859504183.db2.gz NSDWZJXFMKUTLJ-HOTGVXAUSA-N 1 0 350.463 0.573 10 30 FCEERO C=CC[N@@H+](C)C[C@@H]1CCN(C(=O)[C@@H]2CC[C@H](CN3CCOCC3)O2)C1 ZINC001267588284 859510413 /nfs/dbraw/zinc/51/04/13/859510413.db2.gz VTGSKGWMDDXMBO-KSZLIROESA-N 1 0 351.491 0.833 10 30 FCEERO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](CC)[NH2+]CCN1C(=O)CCC1=O ZINC001267822583 859518210 /nfs/dbraw/zinc/51/82/10/859518210.db2.gz QARFLYVXBVUBJP-KEYYUXOJSA-N 1 0 351.447 0.601 10 30 FCEERO COCC#CC[NH2+]C[C@@H](C)N(C)C(=O)[C@@H]1OCCO[C@@H]1C(F)(F)F ZINC001268072395 859523333 /nfs/dbraw/zinc/52/33/33/859523333.db2.gz UKMYFFDMVJHGSX-UPJWGTAASA-N 1 0 352.353 0.419 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H](O)C[NH2+]Cc1cccc2nsnc21 ZINC001268320677 859531100 /nfs/dbraw/zinc/53/11/00/859531100.db2.gz JIRAFWJMDBCWDO-GUTXKFCHSA-N 1 0 362.455 0.849 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)NC/C=C/C[NH2+][C@H](C)C(=O)NCC(F)(F)F ZINC001268593277 859535802 /nfs/dbraw/zinc/53/58/02/859535802.db2.gz TYSMTHZXIRPOHB-MTTQNTSXSA-N 1 0 363.380 0.907 10 30 FCEERO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)C[NH2+]CC(=O)Nc1nnc(C)s1 ZINC001268664324 859537509 /nfs/dbraw/zinc/53/75/09/859537509.db2.gz AAYHHDMVYPVREB-OSMZGAPFSA-N 1 0 367.475 0.861 10 30 FCEERO C=CCNC(=O)NC(=O)C[NH2+][C@H](CC)CNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 ZINC001269471180 859549749 /nfs/dbraw/zinc/54/97/49/859549749.db2.gz GAMSPLYDUVUOOO-SYQHCUMBSA-N 1 0 352.435 0.050 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)N1CCC(CC[NH2+]CCS(C)(=O)=O)CC1 ZINC001269908561 859602760 /nfs/dbraw/zinc/60/27/60/859602760.db2.gz QFKPLSUCWJYCEM-CVEARBPZSA-N 1 0 358.504 0.840 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H](C)CN(C)CC1(CS(C)(=O)=O)CC1 ZINC001275659185 861149405 /nfs/dbraw/zinc/14/94/05/861149405.db2.gz NMPWCJGKWCKGNK-ZNMIVQPWSA-N 1 0 358.504 0.839 10 30 FCEERO C=CC[NH2+]CC[C@H]1CCN(C(=O)[C@@H]2CC[C@H](CN3CCOCC3)O2)C1 ZINC001280129643 863279224 /nfs/dbraw/zinc/27/92/24/863279224.db2.gz YOZQBIQAPWTWTR-KSZLIROESA-N 1 0 351.491 0.880 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[C@@]2(CC[N@@H+](CCOCCO)C2)C1 ZINC001281089150 863476674 /nfs/dbraw/zinc/47/66/74/863476674.db2.gz ZIZFIMNWWWHFEI-AOIWGVFYSA-N 1 0 352.475 0.901 10 30 FCEERO C[C@@H]1CN(C(=O)[C@H]2CC[N@H+](C)C2)C[C@H]1CCNC(=O)CSCC#N ZINC001282524617 864325088 /nfs/dbraw/zinc/32/50/88/864325088.db2.gz XEKCJEVCOVMXDA-KFWWJZLASA-N 1 0 352.504 0.796 10 30 FCEERO CC[C@@H]1OCC[C@H]1C(=O)NC1(C[NH2+]CC(=O)NCC#N)CCCCC1 ZINC001282614883 864370424 /nfs/dbraw/zinc/37/04/24/864370424.db2.gz BMACZHDUHQQFKD-CABCVRRESA-N 1 0 350.463 0.850 10 30 FCEERO C[NH+](C)C1(C(=O)N2[C@@H]3CC[C@H]2[C@H](NC(=O)CSCC#N)C3)CCC1 ZINC001282696505 864404774 /nfs/dbraw/zinc/40/47/74/864404774.db2.gz BBNXHBLGQAMYSN-MCIONIFRSA-N 1 0 350.488 0.976 10 30 FCEERO C=CCCO[C@H](C)C(=O)N1C[C@@H](O)[C@H](NC(=O)C[N@H+](C)C2CCC2)C1 ZINC001289103451 864919908 /nfs/dbraw/zinc/91/99/08/864919908.db2.gz AXOXZOIVVRCBPI-FVQBIDKESA-N 1 0 353.463 0.140 10 30 FCEERO CO[C@@H]1CN(C(=O)[C@@H](C)C#N)C[C@H]1NC(=O)CCCC[NH+]1CCCC1 ZINC001289503782 865104599 /nfs/dbraw/zinc/10/45/99/865104599.db2.gz ZVTBRKJPAMMIRN-ARFHVFGLSA-N 1 0 350.463 0.754 10 30 FCEERO C#CCOCCC(=O)N1C[C@@H](CNC(=O)[C@H](C(C)C)[NH+](C)C)[C@H](C)C1 ZINC001290959079 865571746 /nfs/dbraw/zinc/57/17/46/865571746.db2.gz MLWNFJRCSUDMEG-NUJGCVRESA-N 1 0 351.491 0.823 10 30 FCEERO C#CC[N@H+](C)CCCNC(=O)Cc1csc([C@H]2CCS(=O)(=O)C2)n1 ZINC001350733079 866671934 /nfs/dbraw/zinc/67/19/34/866671934.db2.gz UERWIWUDVUASNQ-ZDUSSCGKSA-N 1 0 369.512 0.659 10 30 FCEERO COCCOC1(C[NH2+]C[C@@H](O)CC2(C#N)CCOCC2)CCOCC1 ZINC001351679240 866939285 /nfs/dbraw/zinc/93/92/85/866939285.db2.gz LTRFJXIPYGQCTE-INIZCTEOSA-N 1 0 356.463 0.860 10 30 FCEERO C=CCn1c(C[C@H]2SCCNC2=O)nnc1N1CC[N@@H+](CC)[C@H](C)C1 ZINC001351761240 866961940 /nfs/dbraw/zinc/96/19/40/866961940.db2.gz SWMONECYJCWCSL-ZIAGYGMSSA-N 1 0 364.519 0.769 10 30 FCEERO C#CCNC(=O)C[NH2+][C@@H]1CC[C@H](CNC(=O)c2cc(C(F)F)n[nH]2)C1 ZINC001316659803 867380390 /nfs/dbraw/zinc/38/03/90/867380390.db2.gz BKSRVAPOPWHTCR-WDEREUQCSA-N 1 0 353.373 0.585 10 30 FCEERO C=CCNC(=O)C[NH2+][C@@H]1CC[C@H](CNC(=O)c2cn(C)nc2Cl)C1 ZINC001316664981 867385096 /nfs/dbraw/zinc/38/50/96/867385096.db2.gz QXOWFDPXOUGCJJ-NWDGAFQWSA-N 1 0 353.854 0.864 10 30 FCEERO CCO[C@@H]1CN(C(=O)C(C)(C)C(F)F)C[C@H]1C[NH2+]CC(=O)NCC#N ZINC001316692461 867401203 /nfs/dbraw/zinc/40/12/03/867401203.db2.gz WLHMFZYAKQUWIT-VXGBXAGGSA-N 1 0 360.405 0.371 10 30 FCEERO C=CCC1(C(=O)N2C[C@@H](C[NH2+]CC(N)=O)[C@H](OCC)C2)CCOCC1 ZINC001316693364 867402736 /nfs/dbraw/zinc/40/27/36/867402736.db2.gz BVTCBJHVCSACCP-HUUCEWRRSA-N 1 0 353.463 0.298 10 30 FCEERO CC[C@@H]1[C@@H](NC(=O)[C@H](NC(N)=O)C(C)(C)C)CC[N@@H+]1CC#CCOC ZINC001316738896 867434413 /nfs/dbraw/zinc/43/44/13/867434413.db2.gz KULQBFQTLFAURT-ZNMIVQPWSA-N 1 0 352.479 0.688 10 30 FCEERO CC[C@@H]1[C@@H](NC(=O)[C@@H](NC(N)=O)C(C)(C)C)CC[N@@H+]1CC#CCOC 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351.447 0.775 10 30 FCEERO CC[NH+](CC)CC(=O)N1CCN(C[C@@H](O)CC2(C#N)CCOCC2)CC1 ZINC000599284345 492154161 /nfs/dbraw/zinc/15/41/61/492154161.db2.gz RHXHJIDKTFEYKF-KRWDZBQOSA-N 1 0 366.506 0.544 10 30 FCEERO CN(C)S(=O)(=O)[C@@H]1CCC[N@H+](C[C@@H](O)CC2(C#N)CCOCC2)C1 ZINC000599413478 492170377 /nfs/dbraw/zinc/17/03/77/492170377.db2.gz XUZNDBNONCQMPW-LSDHHAIUSA-N 1 0 359.492 0.414 10 30 FCEERO C[N@H+](CCOc1ccc(S(N)(=O)=O)cc1)C[C@H](O)CC1(C#N)CC1 ZINC000599426518 492171724 /nfs/dbraw/zinc/17/17/24/492171724.db2.gz HAFSJPHGXUSBKU-CYBMUJFWSA-N 1 0 353.444 0.699 10 30 FCEERO C[C@@H]1CC[C@H](NC(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)C[NH2+]1 ZINC000599895004 492215034 /nfs/dbraw/zinc/21/50/34/492215034.db2.gz AYWAUQGTTZSRCA-YPMHNXCESA-N 1 0 353.386 0.334 10 30 FCEERO N#CC1(c2ccccn2)CCN(C(=O)C(=O)N[C@H]2CC[NH2+]C23CCC3)CC1 ZINC000599957411 492222352 /nfs/dbraw/zinc/22/23/52/492222352.db2.gz CJOHHNBUQWHFID-INIZCTEOSA-N 1 0 367.453 0.866 10 30 FCEERO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3CCC34CCOCC4)CC2)o1 ZINC000618316841 492223334 /nfs/dbraw/zinc/22/33/34/492223334.db2.gz IOKRZXGZHCBAGW-UHFFFAOYSA-N 1 0 359.430 0.758 10 30 FCEERO C[NH+](C)CCn1cc(NC(=O)C(=O)N2CCc3ccc(C#N)cc32)cn1 ZINC000611138258 492279344 /nfs/dbraw/zinc/27/93/44/492279344.db2.gz XGZADGZHOWBNOB-UHFFFAOYSA-N 1 0 352.398 0.844 10 30 FCEERO Cn1nnnc1CCNC(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000611315085 492285719 /nfs/dbraw/zinc/28/57/19/492285719.db2.gz IVHCDQKCJGODCY-UHFFFAOYSA-N 1 0 368.445 0.542 10 30 FCEERO C=CCOCCCNC(=O)C(=O)N1CC[C@@H](C(F)(F)F)[C@H](C[NH3+])C1 ZINC000627427552 492291962 /nfs/dbraw/zinc/29/19/62/492291962.db2.gz IAXBTPUUCVLFAA-VXGBXAGGSA-N 1 0 351.369 0.681 10 30 FCEERO C=CCOCCCNC(=O)N[C@@H]1CCC[N@H+](CCN2CCOCC2)C1 ZINC000641832782 492313497 /nfs/dbraw/zinc/31/34/97/492313497.db2.gz WNFBTRFXGIKIJY-QGZVFWFLSA-N 1 0 354.495 0.675 10 30 FCEERO C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C[NH3+])C(F)(F)F)c1 ZINC000655506802 492448752 /nfs/dbraw/zinc/44/87/52/492448752.db2.gz FDBYQBRMUXWCFK-NSHDSACASA-N 1 0 351.350 0.770 10 30 FCEERO C=C(C)C[NH+]1CCC(NC(=O)N2CCC[C@H](CS(=O)(=O)NC)C2)CC1 ZINC000623579291 492569542 /nfs/dbraw/zinc/56/95/42/492569542.db2.gz UYBDWDCTOPWPJR-HNNXBMFYSA-N 1 0 372.535 0.998 10 30 FCEERO C=CC[NH+]1CCC(NC(=O)N2CCC[C@H](CS(=O)(=O)NC)C2)CC1 ZINC000623634966 492575910 /nfs/dbraw/zinc/57/59/10/492575910.db2.gz KUSUHJYUAHJWQB-AWEZNQCLSA-N 1 0 358.508 0.608 10 30 FCEERO C=CC[C@H](Cc1ccccc1)NC(=O)C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1 ZINC000656339225 492602126 /nfs/dbraw/zinc/60/21/26/492602126.db2.gz OTWWEIQLUASUHC-FGTMMUONSA-N 1 0 357.454 0.567 10 30 FCEERO C=CC(C)(C)CCNC(=O)C(=O)N[C@H]1CCN(C2CC[NH+](C)CC2)C1 ZINC000636706510 492666457 /nfs/dbraw/zinc/66/64/57/492666457.db2.gz AGLMJONRGKENIN-HNNXBMFYSA-N 1 0 350.507 0.990 10 30 FCEERO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2cc(C)nnc2N(C)C)CC1 ZINC000657626607 492766813 /nfs/dbraw/zinc/76/68/13/492766813.db2.gz AJWQAJZERVQJIX-UHFFFAOYSA-N 1 0 360.462 0.946 10 30 FCEERO C=CCNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C[NH3+])[C@H](OCC)C2)c1 ZINC000652379553 492920281 /nfs/dbraw/zinc/92/02/81/492920281.db2.gz VLOLGVHDIWPWNF-GDBMZVCRSA-N 1 0 367.471 0.587 10 30 FCEERO C=CCOCCCNC(=O)C(=O)N1CCN(C[C@@H]2CCCC[N@H+]2C)CC1 ZINC000658544863 492940671 /nfs/dbraw/zinc/94/06/71/492940671.db2.gz NTIJXHQQTMUYGN-KRWDZBQOSA-N 1 0 366.506 0.324 10 30 FCEERO C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCC[N@@H+](C)CC(C)C)C1=O ZINC000652472337 492943339 /nfs/dbraw/zinc/94/33/39/492943339.db2.gz HTWZJQDELUVXMR-HNNXBMFYSA-N 1 0 352.479 0.326 10 30 FCEERO C=CCNC(=O)c1ccc(NC(=O)C(=O)N[C@H]2CC[NH2+]C23CCC3)cc1 ZINC000626850456 493036691 /nfs/dbraw/zinc/03/66/91/493036691.db2.gz QKGOOSOKQCHUQW-HNNXBMFYSA-N 1 0 356.426 0.942 10 30 FCEERO [NH3+]CCCOCCNC(=O)C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000626893327 493054121 /nfs/dbraw/zinc/05/41/21/493054121.db2.gz VBJATYIALAFZEX-UHFFFAOYSA-N 1 0 366.421 0.902 10 30 FCEERO C=CC[NH+](CC=C)[C@H](CNC(=O)Nc1cn(C)c(=O)n(C)c1=O)C(C)C ZINC000640330714 493098780 /nfs/dbraw/zinc/09/87/80/493098780.db2.gz MMCOQMRVBOCCHU-OAHLLOKOSA-N 1 0 363.462 0.904 10 30 FCEERO C=CCNC(=O)Nc1ccc(NC(=O)C(=O)N2CC[C@@H](F)[C@H]([NH3+])C2)cc1 ZINC000659109912 493157378 /nfs/dbraw/zinc/15/73/78/493157378.db2.gz RAHMGAAXLLUBCQ-ZIAGYGMSSA-N 1 0 363.393 0.830 10 30 FCEERO C=CC(C)(C)CCNC(=O)C(=O)NC[C@H](N1CC[NH2+]CC1)C(F)(F)F ZINC000627421033 493211091 /nfs/dbraw/zinc/21/10/91/493211091.db2.gz YQEPFFFUQCYIRD-LBPRGKRZSA-N 1 0 364.412 0.657 10 30 FCEERO C=CCCC1(CNC(=O)C(=O)NCC(=O)N2CC[NH2+]CC2)CCCC1 ZINC000659715939 493269661 /nfs/dbraw/zinc/26/96/61/493269661.db2.gz SXRIGLNFIMRFDK-UHFFFAOYSA-N 1 0 350.463 0.177 10 30 FCEERO CC#CC[C@@H](CO)NC(=O)NC[C@H]1CN(C)CCN1Cc1ccccc1 ZINC000667289871 493271566 /nfs/dbraw/zinc/27/15/66/493271566.db2.gz AZEGSUMKLKIKSU-OALUTQOASA-N 1 0 358.486 0.876 10 30 FCEERO C=CCOCCCNC(=O)C(=O)N1CCC([C@@H]2OCCC[C@H]2[NH3+])CC1 ZINC000659735718 493278726 /nfs/dbraw/zinc/27/87/26/493278726.db2.gz MJFLIPWNWAJITC-CVEARBPZSA-N 1 0 353.463 0.440 10 30 FCEERO C=C(C)C[C@H](NC(C)=O)C(=O)N1CCC(C[NH+]2CCN(C)CC2)CC1 ZINC000668517953 493370152 /nfs/dbraw/zinc/37/01/52/493370152.db2.gz KUMDSHKZDSTMJK-SFHVURJKSA-N 1 0 350.507 0.943 10 30 FCEERO C=CC[NH+]1CCC(NC(=O)C(=O)N[C@@H](COC)C2CCOCC2)CC1 ZINC000668835630 493418290 /nfs/dbraw/zinc/41/82/90/493418290.db2.gz FLLXHSQDUWWZIJ-INIZCTEOSA-N 1 0 353.463 0.311 10 30 FCEERO C=C(C)C[NH+]1CCC(NC(=O)C(=O)NC[C@@H](OC)[C@@H]2CCOC2)CC1 ZINC000668843405 493419905 /nfs/dbraw/zinc/41/99/05/493419905.db2.gz QJPLXGKZQQLBMD-GDBMZVCRSA-N 1 0 353.463 0.311 10 30 FCEERO C=CCn1c(-c2cc[nH]n2)nnc1N1CC[NH+]([C@H]2CCNC(=O)CC2)CC1 ZINC000669029411 493454168 /nfs/dbraw/zinc/45/41/68/493454168.db2.gz YVPQCZGNBUSRPV-CQSZACIVSA-N 1 0 370.461 0.645 10 30 FCEERO C=C(C)Cn1c([C@@H]2C[N@@H+]3CCC[C@@H]3CO2)nnc1N1CC[C@@H](C(N)=O)C1 ZINC000669336363 493497180 /nfs/dbraw/zinc/49/71/80/493497180.db2.gz DVIUDQQKIOVQIN-KFWWJZLASA-N 1 0 360.462 0.702 10 30 FCEERO C=CC[C@]1(C(=O)N2CCN([C@H](C)C(=O)NCCCOC)CC2)CCC[NH2+]1 ZINC000662718869 493535032 /nfs/dbraw/zinc/53/50/32/493535032.db2.gz RNKVKHDXIBAUBH-VQIMIIECSA-N 1 0 366.506 0.370 10 30 FCEERO C=CCN(C)C(=O)C(=O)N1CCC[C@H](c2cc(N3CC[NH2+]CC3)n[nH]2)C1 ZINC000662923165 493553809 /nfs/dbraw/zinc/55/38/09/493553809.db2.gz YAVGYLXXVOOIPX-AWEZNQCLSA-N 1 0 360.462 0.170 10 30 FCEERO C=CCNC(=O)CN1CCN(C(=O)NC[C@@H]2CC[N@H+]2C(C)(C)C)CC1 ZINC000665364766 493711847 /nfs/dbraw/zinc/71/18/47/493711847.db2.gz WUKRMRXYRIKFET-HNNXBMFYSA-N 1 0 351.495 0.489 10 30 FCEERO [NH2+]=C(NCCNS(=O)(=O)c1cccnc1)NCCc1cccs1 ZINC000157383566 674346756 /nfs/dbraw/zinc/34/67/56/674346756.db2.gz VLKLPCSTNHWHGB-UHFFFAOYSA-N 1 0 353.473 0.568 10 30 FCEERO C[C@@H]1CN(C(=[NH2+])NCCN2CCN(C(=O)C3CCCCC3)CC2)CCO1 ZINC000262463194 534270951 /nfs/dbraw/zinc/27/09/51/534270951.db2.gz MZYWQFPHYJSATO-MRXNPFEDSA-N 1 0 365.522 0.746 10 30 FCEERO C=CCn1cc(CNC(=O)C(=O)Nc2ccc3c(c2F)CC[NH2+]C3)nn1 ZINC000424441370 534452828 /nfs/dbraw/zinc/45/28/28/534452828.db2.gz AOIXTVIXWWITJJ-UHFFFAOYSA-N 1 0 358.377 0.504 10 30 FCEERO C[NH+]=C(NCC(=O)N1CCc2ccccc21)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261733990 526345856 /nfs/dbraw/zinc/34/58/56/526345856.db2.gz JVZRIXQWINWNRW-FQEVSTJZSA-N 1 0 369.469 0.753 10 30 FCEERO C[NH+]=C(NCC(=O)NC(C)C)N1CCS(=O)(=O)C2(CCCCC2)C1 ZINC000262792036 526347497 /nfs/dbraw/zinc/34/74/97/526347497.db2.gz OKGJDTGVDUCJEL-UHFFFAOYSA-N 1 0 358.508 0.520 10 30 FCEERO C[NH+]=C(NCC(=O)Nc1cccnc1)N1CCO[C@H](c2cnn(C)c2)C1 ZINC000261817798 526348377 /nfs/dbraw/zinc/34/83/77/526348377.db2.gz UCCHVYACHJAQRL-HNNXBMFYSA-N 1 0 357.418 0.403 10 30 FCEERO C[NH+]=C(NCC1(CO)CCOCC1)N1CCO[C@H](c2cnn(C)c2)C1 ZINC000261740422 526349738 /nfs/dbraw/zinc/34/97/38/526349738.db2.gz KOQLGUGOOYDDCF-HNNXBMFYSA-N 1 0 351.451 0.158 10 30 FCEERO C[NH+]=C(NCCN1C(=O)Cc2ccccc21)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261693051 526355027 /nfs/dbraw/zinc/35/50/27/526355027.db2.gz FIEZFLMQMAVPQJ-FQEVSTJZSA-N 1 0 369.469 0.753 10 30 FCEERO C[NH+]=C(NCCN1CCOC[C@@H]1C)N1CCO[C@@H](c2cnn(C)c2)C1 ZINC000261833063 526359880 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C=C(C)C[C@H](NC(C)=O)C(=O)NC1CC[NH+]([C@@H]2CCN(C)C2=O)CC1 ZINC000614817028 492057132 /nfs/dbraw/zinc/05/71/32/492057132.db2.gz KEAHHWAMSPGUDY-JKSUJKDBSA-N 1 0 350.463 0.269 10 30 FCEERO C=C(C)C[C@H](NC(C)=O)C(=O)NC1CC[NH+]([C@H]2CCN(C)C2=O)CC1 ZINC000614817015 492057353 /nfs/dbraw/zinc/05/73/53/492057353.db2.gz KEAHHWAMSPGUDY-HOTGVXAUSA-N 1 0 350.463 0.269 10 30 FCEERO C[NH+]1CCC(CNC(=O)CC2(C#N)CCOCC2)(N2CCOCC2)CC1 ZINC000597776339 492066009 /nfs/dbraw/zinc/06/60/09/492066009.db2.gz YXECIZVPAUEMJY-UHFFFAOYSA-N 1 0 364.490 0.610 10 30 FCEERO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)CC1C[NH+](C)C1 ZINC000598162985 492086775 /nfs/dbraw/zinc/08/67/75/492086775.db2.gz LSGCKBNCCJPBNX-GFCCVEGCSA-N 1 0 350.444 0.245 10 30 FCEERO CCN(C(=O)CNS(=O)(=O)c1cccc(C#N)c1)[C@H]1CC[N@H+](C)C1 ZINC000598762901 492117163 /nfs/dbraw/zinc/11/71/63/492117163.db2.gz PCJOXEMYOUHPET-AWEZNQCLSA-N 1 0 350.444 0.389 10 30 FCEERO N#Cc1c(Br)cccc1S(=O)(=O)NCCOCCC[NH3+] ZINC000599110213 492136271 /nfs/dbraw/zinc/13/62/71/492136271.db2.gz LCUMRAURKJCAOV-UHFFFAOYSA-N 1 0 362.249 0.964 10 30 FCEERO C=CCN1C(=O)C(=O)N(CC(=O)N(C)[C@H]2CC[N@@H+](CC)C[C@H]2C)C1=O ZINC000607521006 492146615 /nfs/dbraw/zinc/14/66/15/492146615.db2.gz RWXJCHMAYUJQBX-OLZOCXBDSA-N 1 0 350.419 0.152 10 30 FCEERO COCCNC(=O)[C@@H]1CC[C@@H](C)[N@H+](C[C@@H](O)CC2(C#N)CCOCC2)C1 ZINC000599273156 492152807 /nfs/dbraw/zinc/15/28/07/492152807.db2.gz OQUGKLIANMPEER-ZACQAIPSSA-N 1 0 367.490 0.921 10 30 FCEERO C[NH2+]CCOCCNC(=O)Nc1ccc(S(=O)(=O)[C@H](C)C#N)cc1 ZINC000599605643 492192963 /nfs/dbraw/zinc/19/29/63/492192963.db2.gz BTOJTWOBHZHUMK-GFCCVEGCSA-N 1 0 354.432 0.730 10 30 FCEERO N#Cc1cccnc1-n1cc(NC(=O)C(=O)N[C@@H]2CC[NH2+]C23CCC3)cn1 ZINC000599892012 492214470 /nfs/dbraw/zinc/21/44/70/492214470.db2.gz SVQIQWJGWRIAHA-CQSZACIVSA-N 1 0 365.397 0.478 10 30 FCEERO C[C@H]1CC[C@@H](NC(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)C[NH2+]1 ZINC000599895002 492215023 /nfs/dbraw/zinc/21/50/23/492215023.db2.gz AYWAUQGTTZSRCA-WCQYABFASA-N 1 0 353.386 0.334 10 30 FCEERO CC(C)Oc1ccc(NC(=O)C(=O)NC2(C[NH3+])CCOCC2)cc1C#N ZINC000599898312 492215595 /nfs/dbraw/zinc/21/55/95/492215595.db2.gz SERWLXOGDHJOTP-UHFFFAOYSA-N 1 0 360.414 0.908 10 30 FCEERO C[C@@H]1CC[C@H](NC(=O)C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)C[NH2+]1 ZINC000599951603 492221143 /nfs/dbraw/zinc/22/11/43/492221143.db2.gz GAMPUBIMNXBBFF-CJNGLKHVSA-N 1 0 370.457 0.295 10 30 FCEERO C[C@@H]1[NH2+]CC[C@H]1NC(=O)C(=O)N1CCC(Oc2ccc(C#N)cc2)CC1 ZINC000599964838 492223629 /nfs/dbraw/zinc/22/36/29/492223629.db2.gz FKNOKMSQJOOBON-SUMWQHHRSA-N 1 0 356.426 0.795 10 30 FCEERO C[C@H]1CC[C@H](NC(=O)C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C[NH2+]1 ZINC000599963179 492223661 /nfs/dbraw/zinc/22/36/61/492223661.db2.gz YPZBEPLLQFNQDN-YJBOKZPZSA-N 1 0 369.469 0.459 10 30 FCEERO COc1c[nH+]ccc1N1CCN(C(=O)NC2CCN(CC#N)CC2)CC1 ZINC000619425522 492262542 /nfs/dbraw/zinc/26/25/42/492262542.db2.gz OSMDLICTVNSSPE-UHFFFAOYSA-N 1 0 358.446 0.910 10 30 FCEERO C[NH+](C)CCn1cc(NC(=O)C(=O)NCCOc2ccc(C#N)cc2)cn1 ZINC000610869954 492265322 /nfs/dbraw/zinc/26/53/22/492265322.db2.gz LBAVAZXDSZCVPZ-UHFFFAOYSA-N 1 0 370.413 0.450 10 30 FCEERO C=CC(C)(C)CCNC(=O)C(=O)N1CCCC[C@@H]1CNC(=O)CC[NH3+] ZINC000627434395 492293681 /nfs/dbraw/zinc/29/36/81/492293681.db2.gz GDMBGNMFJOIOSK-CQSZACIVSA-N 1 0 352.479 0.551 10 30 FCEERO C=CCn1cc(C(=O)NCc2ccc(N3CC[NH+](CC)CC3)nc2)nn1 ZINC000648737315 492450144 /nfs/dbraw/zinc/45/01/44/492450144.db2.gz JQSFZIFZAFTVPA-UHFFFAOYSA-N 1 0 355.446 0.931 10 30 FCEERO C=C(C)[C@@H](CO)[NH+]1CCN(CCNS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000649382369 492549181 /nfs/dbraw/zinc/54/91/81/492549181.db2.gz WESOTTLSLDDCAH-GOSISDBHSA-N 1 0 367.515 0.828 10 30 FCEERO C=CC[NH+]1CCC(NC(=O)C(=O)NCc2c(C(F)(F)F)cnn2C)CC1 ZINC000636675791 492656822 /nfs/dbraw/zinc/65/68/22/492656822.db2.gz ALORLCQTTDDHHR-UHFFFAOYSA-N 1 0 373.379 0.822 10 30 FCEERO C=CC[C@@H]1CC[N@@H+](CC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)C1 ZINC000625700233 492865054 /nfs/dbraw/zinc/86/50/54/492865054.db2.gz JUVTWRHTWQPPGC-MRXNPFEDSA-N 1 0 350.507 0.943 10 30 FCEERO C=CCNS(=O)(=O)c1cccc(C(=O)N2C[C@@H](C[NH3+])[C@H](OCC)C2)c1 ZINC000653244665 493085697 /nfs/dbraw/zinc/08/56/97/493085697.db2.gz UVZZGTLHLRFLSD-GDBMZVCRSA-N 1 0 367.471 0.587 10 30 FCEERO CC#CC[C@@H](CO)NC(=O)C(=O)Nc1cccc2c1OCC[C@@H]2[NH+](C)C ZINC000646950716 493131235 /nfs/dbraw/zinc/13/12/35/493131235.db2.gz HSDCODVZROXKMV-BBRMVZONSA-N 1 0 359.426 0.901 10 30 FCEERO C=CCCC1(CNC(=O)C(=O)NC[C@@H]2C[N@@H+](C)CCN2C)CCCC1 ZINC000668891589 493429708 /nfs/dbraw/zinc/42/97/08/493429708.db2.gz PPFHBHCYVPTKGX-MRXNPFEDSA-N 1 0 350.507 0.991 10 30 FCEERO C=CC[C@@]1(C(=O)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)CCC[NH2+]1 ZINC000662476577 493519176 /nfs/dbraw/zinc/51/91/76/493519176.db2.gz UBUVJMXKQAXQRH-FQEVSTJZSA-N 1 0 370.453 0.573 10 30 FCEERO C=CC[C@@]1(C(=O)N2CCN([C@@H](C)C(=O)NCCCOC)CC2)CCC[NH2+]1 ZINC000662718866 493534697 /nfs/dbraw/zinc/53/46/97/493534697.db2.gz RNKVKHDXIBAUBH-LPHOPBHVSA-N 1 0 366.506 0.370 10 30 FCEERO C[C@@H]1CN(C(=[NH2+])NCCNS(=O)(=O)c2ccc(F)cc2F)CCO1 ZINC000262764800 534271109 /nfs/dbraw/zinc/27/11/09/534271109.db2.gz FSDFEXNPXBGYON-SNVBAGLBSA-N 1 0 362.402 0.279 10 30 FCEERO C[NH+]=C(NCCc1cc(F)cc2c1OCOC2)N1CCN(C(C)=O)CC1 ZINC000263240442 526364881 /nfs/dbraw/zinc/36/48/81/526364881.db2.gz LCFWMRKIIPMRBN-UHFFFAOYSA-N 1 0 364.421 0.974 10 30 FCEERO C[NH+]=C(NC[C@H]1CN(CC(C)C)CCO1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000179203579 526378203 /nfs/dbraw/zinc/37/82/03/526378203.db2.gz PPGXIVFYIZWAQQ-HNNXBMFYSA-N 1 0 374.551 0.428 10 30 FCEERO C[NH+]=C(NC[C@](C)(O)CN1CCOCC1)N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C ZINC000262392022 526378491 /nfs/dbraw/zinc/37/84/91/526378491.db2.gz MKZKGTRCCUMRKJ-BORJPKMPSA-N 1 0 354.495 0.048 10 30 FCEERO C[NH+]=C(NCc1ccc(S(N)(=O)=O)cc1)N1CC[C@]2(CCOC2)C1 ZINC000261943785 526383650 /nfs/dbraw/zinc/38/36/50/526383650.db2.gz FFOJFZKGIVWMDI-INIZCTEOSA-N 1 0 352.460 0.522 10 30 FCEERO C#CCCN1CCN(CC(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000127325859 526727659 /nfs/dbraw/zinc/72/76/59/526727659.db2.gz ZNSCDXHECKBEBE-GOSISDBHSA-N 1 0 350.507 0.100 10 30 FCEERO C#CCCNC(=O)C(=O)Nc1ccc(OCCN2CC[NH+](C)CC2)cc1 ZINC000266641015 526731577 /nfs/dbraw/zinc/73/15/77/526731577.db2.gz LQBXQBNPIATJJC-UHFFFAOYSA-N 1 0 358.442 0.391 10 30 FCEERO C#CCSCCNC(=O)N1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000121484936 527140876 /nfs/dbraw/zinc/14/08/76/527140876.db2.gz OPXFGGYIPYIOBT-QGZVFWFLSA-N 1 0 368.547 0.789 10 30 FCEERO CC(C)[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CC[C@H](c2cnn(C)c2)C1 ZINC000262466251 527384857 /nfs/dbraw/zinc/38/48/57/527384857.db2.gz YHCOREHDZYVCHE-GJZGRUSLSA-N 1 0 367.519 0.998 10 30 FCEERO CCO[C@@H]1C[C@@H](NC(=[NH2+])N2CCN(c3ncccn3)CC2)[C@@H]1n1cccn1 ZINC000263122953 527790746 /nfs/dbraw/zinc/79/07/46/527790746.db2.gz MFZXYJQXMPYWHF-OAGGEKHMSA-N 1 0 370.461 0.529 10 30 FCEERO CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CCC[C@@H](C(=O)N2CCOCC2)C1 ZINC000249761769 528621589 /nfs/dbraw/zinc/62/15/89/528621589.db2.gz YHVVLGADEASOGZ-JKSUJKDBSA-N 1 0 350.463 0.565 10 30 FCEERO CC[NH+]=C(NCCN1CCSCC1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000262010580 528806019 /nfs/dbraw/zinc/80/60/19/528806019.db2.gz WLRLPCFGRIENSX-UHFFFAOYSA-N 1 0 362.565 0.510 10 30 FCEERO CC[NH+]=C(NCCS(=O)(=O)C(C)(C)C)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261718516 528806215 /nfs/dbraw/zinc/80/62/15/528806215.db2.gz IDQVTDPTBKMXPF-KRWDZBQOSA-N 1 0 372.535 0.767 10 30 FCEERO CC[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261730613 528809832 /nfs/dbraw/zinc/80/98/32/528809832.db2.gz JKPPJKYTKFXXNV-XAYKYTGQSA-N 1 0 365.478 0.423 10 30 FCEERO CC[NH+]=C(NC[C@H]1CCc2nnc(C)n2C1)N1CCC(C(=O)OC)CC1 ZINC000262824645 528814000 /nfs/dbraw/zinc/81/40/00/528814000.db2.gz XYQHIDSLOHCPTG-CQSZACIVSA-N 1 0 362.478 0.999 10 30 FCEERO C[C@H]1C(=O)N(CC[NH+](C)C)CN1S(=O)(=O)c1cccc(CC#N)c1 ZINC000592083944 546607221 /nfs/dbraw/zinc/60/72/21/546607221.db2.gz XHOPYKHILUENCX-ZDUSSCGKSA-N 1 0 350.444 0.493 10 30 FCEERO CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(C(C)(C)C#N)cc1 ZINC000593731036 546746197 /nfs/dbraw/zinc/74/61/97/546746197.db2.gz SSFTZTKTVTWKRK-UHFFFAOYSA-N 1 0 364.471 0.540 10 30 FCEERO CN(C)S(=O)(=O)c1ccccc1CNC(=O)[C@@H]([NH3+])CCCCC#N ZINC000594429503 546787656 /nfs/dbraw/zinc/78/76/56/546787656.db2.gz QPPNXMMVRLDDBP-AWEZNQCLSA-N 1 0 352.460 0.964 10 30 FCEERO CS(=O)(=O)c1ccc(OCCNC(=O)[C@H]([NH3+])CCCCC#N)cc1 ZINC000594433525 546788277 /nfs/dbraw/zinc/78/82/77/546788277.db2.gz GFORGPVOHBMSNG-OAHLLOKOSA-N 1 0 353.444 0.996 10 30 FCEERO CN(C)C(=O)[C@H]1CC[C@H](C[NH2+]CCS(=O)(=O)c2cccc(C#N)c2)O1 ZINC000591758221 546939715 /nfs/dbraw/zinc/93/97/15/546939715.db2.gz GJGOYNYSKWCRDK-GDBMZVCRSA-N 1 0 365.455 0.557 10 30 FCEERO Cc1nn(C)c(N2CCN(C(=O)N[C@H](C[NH3+])C(F)(F)F)CC2)c1C#N ZINC000594523828 547001078 /nfs/dbraw/zinc/00/10/78/547001078.db2.gz FBKUEKSMXRIBOG-LLVKDONJSA-N 1 0 359.356 0.321 10 30 FCEERO CC(C)([NH3+])[C@H](NC(=O)c1ccc(C#CC#C[C@H]2C[C@H]2CO)cc1)C(=O)NO ZINC000144488335 571106113 /nfs/dbraw/zinc/10/61/13/571106113.db2.gz GOCUUDXEOKIQRU-YESZJQIVSA-N 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534453345 /nfs/dbraw/zinc/45/33/45/534453345.db2.gz RHDYDGWCAISMHC-UHFFFAOYSA-N 1 0 372.473 0.350 10 30 FCEERO C=C[C@@H]1OCC[C@H]1CNC(=O)NC1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000425438390 534591737 /nfs/dbraw/zinc/59/17/37/534591737.db2.gz APELRDJFRHEARF-HOCLYGCPSA-N 1 0 352.479 0.819 10 30 FCEERO C=CCN(CC=C)C(=O)C[NH2+]C1(CC(=O)OC)CCS(=O)(=O)CC1 ZINC000439259829 534821949 /nfs/dbraw/zinc/82/19/49/534821949.db2.gz OGJHKCRPYVLKFK-UHFFFAOYSA-N 1 0 358.460 0.287 10 30 FCEERO N#Cc1cnn(-c2ccc(C(=O)NC[C@H](O)C[NH+]3CCCCC3)cc2)c1N ZINC000160545058 534827659 /nfs/dbraw/zinc/82/76/59/534827659.db2.gz ZIPGMAZSZXLLST-KRWDZBQOSA-N 1 0 368.441 0.903 10 30 FCEERO C[NH+]=C(NCCN1C(=O)Cc2ccccc21)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261693056 526354462 /nfs/dbraw/zinc/35/44/62/526354462.db2.gz FIEZFLMQMAVPQJ-HXUWFJFHSA-N 1 0 369.469 0.753 10 30 FCEERO C[NH+]=C(NCCNC(=O)c1cccnc1)N1CC(=O)N(C(C)C)C(C)(C)C1 ZINC000261952047 526360691 /nfs/dbraw/zinc/36/06/91/526360691.db2.gz ODLOHRAEYGSCPP-UHFFFAOYSA-N 1 0 374.489 0.718 10 30 FCEERO C[NH+]=C(NCCc1ccncc1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262814263 526365365 /nfs/dbraw/zinc/36/53/65/526365365.db2.gz VDMSSLOWCUTNGH-UHFFFAOYSA-N 1 0 355.446 0.115 10 30 FCEERO C[NH+]=C(NCCc1cn2c(n1)CCCC2)N1CC[C@H](N2CCOCC2)C1 ZINC000262484524 526365432 /nfs/dbraw/zinc/36/54/32/526365432.db2.gz SIFTUQJYXUFYNT-KRWDZBQOSA-N 1 0 360.506 0.744 10 30 FCEERO C[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCc2cn(C(C)C)nc2C1 ZINC000261962421 526371717 /nfs/dbraw/zinc/37/17/17/526371717.db2.gz KQHJXZYJWBKOPO-DZGCQCFKSA-N 1 0 367.519 0.921 10 30 FCEERO C[NH+]=C(NC[C@H]1CCc2nnc(C)n2C1)N1CCN(C(=O)C(C)C)CC1 ZINC000262749637 526377421 /nfs/dbraw/zinc/37/74/21/526377421.db2.gz BMAJZJXWOZLTRX-OAHLLOKOSA-N 1 0 361.494 0.525 10 30 FCEERO C[NH+]=C(NCc1cnc(N(C)C)n1C)N[C@H]1CCc2nc(C(C)C)nn2C1 ZINC000262830068 526389255 /nfs/dbraw/zinc/38/92/55/526389255.db2.gz ZPQKCVVFTXBNIZ-ZDUSSCGKSA-N 1 0 373.509 0.881 10 30 FCEERO C[NH+]=C(NCc1nnc(C)n1C)N[C@@H]1CCN(C(=O)C2CCCCC2)C1 ZINC000262014098 526392588 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350.511 0.498 10 30 FCEERO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc2[nH]c(=O)cnc2c1 ZINC000922022631 667567749 /nfs/dbraw/zinc/56/77/49/667567749.db2.gz PIWWKPYAMZCVKC-UHFFFAOYSA-N 1 0 360.439 0.641 10 30 FCEERO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(S(C)(=O)=O)nc1 ZINC000922021625 667567774 /nfs/dbraw/zinc/56/77/74/667567774.db2.gz AEQQRWBSRKVYPX-UHFFFAOYSA-N 1 0 371.484 0.203 10 30 FCEERO C#CC[N@@H+](C)CCCNC(=O)N1CCOC[C@@H]1[C@@H]1CC[C@@H](COC)O1 ZINC000922629359 667669149 /nfs/dbraw/zinc/66/91/49/667669149.db2.gz JGIYHGUJJQAYDS-BBWFWOEESA-N 1 0 353.463 0.546 10 30 FCEERO CC[NH+]=C(NC[C@H](O)C(F)(F)F)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000073776467 667693191 /nfs/dbraw/zinc/69/31/91/667693191.db2.gz PFQVGGAYHFFRDE-RYUDHWBXSA-N 1 0 366.384 0.198 10 30 FCEERO C#CC[N@H+](C)CCCNC(=O)N1CCC[C@@H](C(=O)N2CCOCC2)C1 ZINC000838622784 667946297 /nfs/dbraw/zinc/94/62/97/667946297.db2.gz MQFZUNSDFPSZPF-MRXNPFEDSA-N 1 0 350.463 0.222 10 30 FCEERO C#CCN(C(=O)NC[C@@H]1CC[N@@H+](CC(C)C)C1)[C@H]1CCS(=O)(=O)C1 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1 0 362.499 0.893 10 30 FCEERO C[C@@H]1[C@H](NC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC[N@@H+]1C ZINC000928452100 673910337 /nfs/dbraw/zinc/91/03/37/673910337.db2.gz GWQSEVNIKQONID-TZMCWYRMSA-N 1 0 364.471 0.714 10 30 FCEERO C#CC[NH+]1CCC(NC(=O)c2cnn(C)c2I)CC1 ZINC000928651634 673923573 /nfs/dbraw/zinc/92/35/73/673923573.db2.gz YBDVFBUUIKKAMS-UHFFFAOYSA-N 1 0 372.210 0.852 10 30 FCEERO C#CC[NH+]1CCC(NC(=O)c2cc(S(N)(=O)=O)cc(F)c2C)CC1 ZINC000928659828 673924397 /nfs/dbraw/zinc/92/43/97/673924397.db2.gz DBARXNPJMMZPAQ-UHFFFAOYSA-N 1 0 353.419 0.609 10 30 FCEERO CN1CCN(S(=O)(=O)N2CC[NH+](CC3CCC(C#N)CC3)CC2)CC1 ZINC000929259712 673946829 /nfs/dbraw/zinc/94/68/29/673946829.db2.gz LCSFEYMMSWTILA-UHFFFAOYSA-N 1 0 369.535 0.426 10 30 FCEERO C#CCN(C(=O)C(=O)NCCc1csc(CC)n1)C1CC[NH+](C)CC1 ZINC000929869440 673981738 /nfs/dbraw/zinc/98/17/38/673981738.db2.gz GVNDKQJLFYYXNF-UHFFFAOYSA-N 1 0 362.499 0.920 10 30 FCEERO Cc1cc(C#N)cc(C)c1C[NH2+][C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000929984172 673989923 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ZINC000599964810 492223671 /nfs/dbraw/zinc/22/36/71/492223671.db2.gz LWTUYZQHOTVAIQ-ZWKOTPCHSA-N 1 0 369.469 0.459 10 30 FCEERO N#CCc1ccc(OC[C@@H](O)C[N@@H+]2CCC[C@@]3(C2)NC(=O)NC3=O)cc1 ZINC000619059126 492248784 /nfs/dbraw/zinc/24/87/84/492248784.db2.gz VIDIVRGNVWPDCS-KSSFIOAISA-N 1 0 358.398 0.166 10 30 FCEERO N#CCc1ccc(OC[C@H](O)C[N@@H+]2CCC[C@@]3(C2)NC(=O)NC3=O)cc1 ZINC000619059122 492248840 /nfs/dbraw/zinc/24/88/40/492248840.db2.gz VIDIVRGNVWPDCS-KDOFPFPSSA-N 1 0 358.398 0.166 10 30 FCEERO C[N@@H+](CCC(=O)Nc1cccc(C#N)c1)CCN1CCCS1(=O)=O ZINC000610614847 492254666 /nfs/dbraw/zinc/25/46/66/492254666.db2.gz HLXYEDBNECJUJB-UHFFFAOYSA-N 1 0 350.444 0.854 10 30 FCEERO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@H]1CCC[N@H+](C)C1 ZINC000610806112 492263251 /nfs/dbraw/zinc/26/32/51/492263251.db2.gz RIVHURSICGKZEP-OCCSQVGLSA-N 1 0 350.444 0.435 10 30 FCEERO C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C[NH3+])C(F)(F)F)cc1 ZINC000655507599 492448717 /nfs/dbraw/zinc/44/87/17/492448717.db2.gz 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C=CCOCCCNC(=O)NCC1(N2CCOCC2)CC[NH+](C)CC1 ZINC000661312837 493426345 /nfs/dbraw/zinc/42/63/45/493426345.db2.gz SCMYOMKDWZPOPZ-UHFFFAOYSA-N 1 0 354.495 0.675 10 30 FCEERO C=CCn1c([C@@H]2C[N@@H+]3CCC[C@@H]3CO2)nnc1N1CC[C@H](C(=O)NC)C1 ZINC000669032326 493455374 /nfs/dbraw/zinc/45/53/74/493455374.db2.gz HJCGROPSSSERQD-ZNMIVQPWSA-N 1 0 360.462 0.572 10 30 FCEERO C=CCn1c(-c2cn(C)nn2)nnc1N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000669038184 493456534 /nfs/dbraw/zinc/45/65/34/493456534.db2.gz FGUYPDFMCCVYCU-CQSZACIVSA-N 1 0 358.450 0.418 10 30 FCEERO C=CCNC(=O)CN1CCN(C(=O)N[C@@H](CC)C[NH+]2CCCC2)CC1 ZINC000675194947 493472627 /nfs/dbraw/zinc/47/26/27/493472627.db2.gz XEDNKMXUXHSGDQ-INIZCTEOSA-N 1 0 351.495 0.490 10 30 FCEERO C=C(C)Cn1c(-c2cn(C)nn2)nnc1N1CC[C@@H](CN2CCOCC2)C1 ZINC000669332177 493496549 /nfs/dbraw/zinc/49/65/49/493496549.db2.gz XXCMFTQHFPXUHQ-HNNXBMFYSA-N 1 0 372.477 0.808 10 30 FCEERO C=CC[C@@]1(C(=O)N2CCN(CC(=O)Nc3cc(C)on3)CC2)CCC[NH2+]1 ZINC000662672421 493531223 /nfs/dbraw/zinc/53/12/23/493531223.db2.gz ZFJSAGRCOVQRJR-SFHVURJKSA-N 1 0 361.446 0.764 10 30 FCEERO C[C@@H]1CN(C(=[NH2+])NC[C@H]2CCCN(c3nccn4cnnc34)C2)CCO1 ZINC000262473006 534271712 /nfs/dbraw/zinc/27/17/12/534271712.db2.gz PJSCQRZNWDTVOK-ZIAGYGMSSA-N 1 0 358.450 0.376 10 30 FCEERO [NH2+]=C(NC[C@@H]1COc2ccccc2O1)N1CCN(c2ncccn2)CC1 ZINC000263280320 534834212 /nfs/dbraw/zinc/83/42/12/534834212.db2.gz ZZFTZWBNBCEZMR-CQSZACIVSA-N 1 0 354.414 0.753 10 30 FCEERO C[NH+]=C(NCCC1CCOCC1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262764474 526354907 /nfs/dbraw/zinc/35/49/07/526354907.db2.gz FNAYHHMFCNTFQL-UHFFFAOYSA-N 1 0 362.478 0.294 10 30 FCEERO C[NH+]=C(NCCN1CCOC(C)(C)C1)N1CCO[C@@H](c2cnn(C)c2)C1 ZINC000261769793 526356064 /nfs/dbraw/zinc/35/60/64/526356064.db2.gz NVJMVUPISSNOLD-MRXNPFEDSA-N 1 0 364.494 0.480 10 30 FCEERO C[NH+]=C(NCCN1CCOC(C)(C)C1)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261682548 526356368 /nfs/dbraw/zinc/35/63/68/526356368.db2.gz DFFDIHIQVKUSLM-GOSISDBHSA-N 1 0 351.495 0.275 10 30 FCEERO C[NH+]=C(NCCNC(=O)c1ccc(O)cc1)N1CCN(C2CC2)C(=O)C1 ZINC000262820197 526360215 /nfs/dbraw/zinc/36/02/15/526360215.db2.gz XYQZJUBSGNZABO-UHFFFAOYSA-N 1 0 359.430 0.004 10 30 FCEERO C[NH+]=C(NCCNC(=O)c1ccco1)N1CCO[C@@H](c2cnn(C)c2)C1 ZINC000261788199 526360356 /nfs/dbraw/zinc/36/03/56/526360356.db2.gz QAIFMQQMWHVQBJ-OAHLLOKOSA-N 1 0 360.418 0.392 10 30 FCEERO C[NH+]=C(NCCNC(=O)c1cnccn1)N1CCS[C@H](C(C)C)C1 ZINC000261838549 526361403 /nfs/dbraw/zinc/36/14/03/526361403.db2.gz WIFIIOIIEOPIFH-AWEZNQCLSA-N 1 0 350.492 0.855 10 30 FCEERO C[NH+]=C(NCCNC(=O)c1cnccn1)N1CCS[C@@H](C(C)C)C1 ZINC000261838551 526361457 /nfs/dbraw/zinc/36/14/57/526361457.db2.gz WIFIIOIIEOPIFH-CQSZACIVSA-N 1 0 350.492 0.855 10 30 FCEERO C[NH+]=C(NC[C@]1(N(C)C)CCSC1)N1CCO[C@H](c2cnn(C)c2)C1 ZINC000261808789 526378727 /nfs/dbraw/zinc/37/87/27/526378727.db2.gz SGEFFEYCGXNZCI-DOTOQJQBSA-N 1 0 366.535 0.806 10 30 FCEERO C[NH+]=C(NC[C@](C)(O)CN1CCOCC1)N[C@@H]1[C@@H]2CCCO[C@H]2C1(C)C ZINC000262440549 526378795 /nfs/dbraw/zinc/37/87/95/526378795.db2.gz UNMWEVAWYOCGKT-MKSNKDDYSA-N 1 0 368.522 0.438 10 30 FCEERO C=C(C)CNC(=[NH+]C[C@@H]1CCS(=O)(=O)C1)N1CCN(C)[C@H](C#N)C1 ZINC000262476085 526436059 /nfs/dbraw/zinc/43/60/59/526436059.db2.gz ZUEVQLNLVJEMOL-LSDHHAIUSA-N 1 0 353.492 0.082 10 30 FCEERO CCN(CCC#N)S(=O)(=O)N1CCN(C[C@H]2CCCC[N@@H+]2C)CC1 ZINC000410121389 528381421 /nfs/dbraw/zinc/38/14/21/528381421.db2.gz JUXNKIMRWRNKLQ-MRXNPFEDSA-N 1 0 357.524 0.569 10 30 FCEERO CCN(C[C@@H](C)C#N)S(=O)(=O)N1CCN(C[C@@H]2CCCC[N@@H+]2C)CC1 ZINC000330384124 528638395 /nfs/dbraw/zinc/63/83/95/528638395.db2.gz KGIKSALOQPKMSX-IRXDYDNUSA-N 1 0 371.551 0.815 10 30 FCEERO CC[NH+]=C(NCC(=O)NCC(F)(F)F)N1CCS(=O)(=O)C(C)(C)C1 ZINC000158585979 528802059 /nfs/dbraw/zinc/80/20/59/528802059.db2.gz LPGYANSLDNWOSJ-UHFFFAOYSA-N 1 0 372.413 0.139 10 30 FCEERO CC[NH+]=C(NCCNC(=O)C(C)(C)C)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261861308 528805911 /nfs/dbraw/zinc/80/59/11/528805911.db2.gz ZHNHAXVBHDHHQY-GOSISDBHSA-N 1 0 351.495 0.716 10 30 FCEERO CC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@H]1CCN(C2CCCC2)C1 ZINC000262353901 528810800 /nfs/dbraw/zinc/81/08/00/528810800.db2.gz FNMPKFBBHAQTIG-GJZGRUSLSA-N 1 0 356.536 0.993 10 30 FCEERO CC[NH+]=C(NC[C@H](C)N1CCOCC1)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261777047 528813047 /nfs/dbraw/zinc/81/30/47/528813047.db2.gz OVLGHLAVUATTMX-YJBOKZPZSA-N 1 0 351.495 0.275 10 30 FCEERO CC[NH+]=C(NC[C@H](C)N1CCOCC1)N1CC[C@@H](N2CCOCC2)C1 ZINC000262480021 528813624 /nfs/dbraw/zinc/81/36/24/528813624.db2.gz RFOIXPFHHKKGLK-DLBZAZTESA-N 1 0 353.511 0.079 10 30 FCEERO CC[NH+]=C(NC[C@]1(N(C)C)CCSC1)N[C@H]1CCc2ncnn2C1 ZINC000262769417 528815728 /nfs/dbraw/zinc/81/57/28/528815728.db2.gz IEEZWNJUSRFUET-XJKSGUPXSA-N 1 0 351.524 0.585 10 30 FCEERO CC[NH+]=C(NCc1ccc(C(N)=O)nc1)N1CC(=O)N(C(C)C)C(C)(C)C1 ZINC000261966934 528816792 /nfs/dbraw/zinc/81/67/92/528816792.db2.gz PYWPFTUSEYBNHE-UHFFFAOYSA-N 1 0 374.489 0.977 10 30 FCEERO CC[NH+]=C(NCc1ccc(S(N)(=O)=O)cc1)N1CC[C@@]2(CCOC2)C1 ZINC000157950513 528817622 /nfs/dbraw/zinc/81/76/22/528817622.db2.gz IEVOZFNFQTWMHF-QGZVFWFLSA-N 1 0 366.487 0.912 10 30 FCEERO CCC[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N1CCN(C2CC2)C(=O)C1 ZINC000262413161 528979105 /nfs/dbraw/zinc/97/91/05/528979105.db2.gz PQUYSZLREUYDDA-CYBMUJFWSA-N 1 0 356.492 0.083 10 30 FCEERO CCC[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N1CCN(C(=O)C(C)C)CC1 ZINC000262438990 528979998 /nfs/dbraw/zinc/97/99/98/528979998.db2.gz UHRKIUIBGGPTPV-OAHLLOKOSA-N 1 0 372.535 0.577 10 30 FCEERO CCC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@H]1CCC2(C1)OCCO2 ZINC000262397865 528980025 /nfs/dbraw/zinc/98/00/25/528980025.db2.gz NGCDQFNDMQMOGP-KBPBESRZSA-N 1 0 359.492 0.662 10 30 FCEERO C=C(C)C[NH+]1CCC(NC(=O)NCCCN2CCCS2(=O)=O)CC1 ZINC000592296756 546626899 /nfs/dbraw/zinc/62/68/99/546626899.db2.gz CIQDUDPALMOKTO-UHFFFAOYSA-N 1 0 358.508 0.752 10 30 FCEERO CCN(CC)C(=O)CN1CCCN(C(=O)[C@H]([NH3+])CCCCC#N)CC1 ZINC000594441333 546792645 /nfs/dbraw/zinc/79/26/45/546792645.db2.gz QWZKLUOPNYBWOE-MRXNPFEDSA-N 1 0 351.495 0.800 10 30 FCEERO CC(C)OCCS(=O)(=O)N1CCN(C(=O)[C@@H]([NH3+])CCCCC#N)CC1 ZINC000594446203 546793068 /nfs/dbraw/zinc/79/30/68/546793068.db2.gz QJOALRBVGOMEKG-HNNXBMFYSA-N 1 0 374.507 0.297 10 30 FCEERO CCN(CC)C(=O)CN1CCCN(C(=O)[C@@H]([NH3+])CCCCC#N)CC1 ZINC000594441331 546793446 /nfs/dbraw/zinc/79/34/46/546793446.db2.gz QWZKLUOPNYBWOE-INIZCTEOSA-N 1 0 351.495 0.800 10 30 FCEERO N#CCCCC[C@@H]([NH3+])C(=O)NCCNS(=O)(=O)c1ccc(F)cc1F ZINC000594456530 546794158 /nfs/dbraw/zinc/79/41/58/546794158.db2.gz PSKHVVMEKPKDCP-CYBMUJFWSA-N 1 0 374.413 0.771 10 30 FCEERO C[C@H]1C(=O)N(CC[NH+](C)C)CN1S(=O)(=O)c1cccc(Cl)c1C#N ZINC000592082676 546944168 /nfs/dbraw/zinc/94/41/68/546944168.db2.gz OAIFXMJGAGSGBV-NSHDSACASA-N 1 0 370.862 0.952 10 30 FCEERO C[NH+](C)CCN1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)CC1=O ZINC000593622672 546984521 /nfs/dbraw/zinc/98/45/21/546984521.db2.gz RDLDVKZMLLVJLM-UHFFFAOYSA-N 1 0 370.862 0.606 10 30 FCEERO C[NH+](C)CCN1CCN(S(=O)(=O)Cc2cccc(C#N)c2)CC1=O ZINC000593622657 546984799 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C[NH+]=C(NCc1cnc(N(C)C)n1C)N[C@@H]1CCc2nc(C(C)C)nn2C1 ZINC000262830064 526388709 /nfs/dbraw/zinc/38/87/09/526388709.db2.gz ZPQKCVVFTXBNIZ-CYBMUJFWSA-N 1 0 373.509 0.881 10 30 FCEERO C[NH+]=C(NCc1nncn1C)N[C@@H]1CC(=O)N(c2cccc(OC)c2)C1 ZINC000262814584 526415849 /nfs/dbraw/zinc/41/58/49/526415849.db2.gz RRJVNENHSKDDRP-GFCCVEGCSA-N 1 0 357.418 0.294 10 30 FCEERO C=C(Br)CNC(=[NH+]C)N1CCN(CCC(=O)N(C)C)CC1 ZINC000261982673 526425673 /nfs/dbraw/zinc/42/56/73/526425673.db2.gz PHNJXGCKUNLAQD-UHFFFAOYSA-N 1 0 360.300 0.566 10 30 FCEERO C=CCNC(=O)c1ccc(NC(=O)C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)cc1 ZINC000177688545 526644009 /nfs/dbraw/zinc/64/40/09/526644009.db2.gz QJDXHIQYSRGNCA-MRXNPFEDSA-N 1 0 356.426 0.848 10 30 FCEERO C#CC[NH+]1CCC(C(=O)N2CC[C@H](S(=O)(=O)N3CCCC3)C2)CC1 ZINC000119743447 526923122 /nfs/dbraw/zinc/92/31/22/526923122.db2.gz WLYDBFVTHJOXHZ-INIZCTEOSA-N 1 0 353.488 0.358 10 30 FCEERO C=CC[NH+]=C(NCC(=O)N(C)C)N1CCN(c2cccc(C#N)n2)CC1 ZINC000262318839 526957324 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SCCWZXFGABJZOJ-QGZVFWFLSA-N 1 0 366.506 0.322 10 30 FCEERO C=CCNC(=O)c1ccc(NC(=O)C(=O)N2C[C@@H](C[NH3+])[C@H](OCC)C2)cc1 ZINC000652636303 492974929 /nfs/dbraw/zinc/97/49/29/492974929.db2.gz CMTLZGXPVJPGCT-GDBMZVCRSA-N 1 0 374.441 0.363 10 30 FCEERO C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCC(C[NH+]2CCN(C)CC2)CC1 ZINC000668517951 493370190 /nfs/dbraw/zinc/37/01/90/493370190.db2.gz KUMDSHKZDSTMJK-GOSISDBHSA-N 1 0 350.507 0.943 10 30 FCEERO C=CCCC1(CNC(=O)C(=O)NC[C@H]2C[N@@H+](C)CCN2C)CCCC1 ZINC000668891581 493429827 /nfs/dbraw/zinc/42/98/27/493429827.db2.gz PPFHBHCYVPTKGX-INIZCTEOSA-N 1 0 350.507 0.991 10 30 FCEERO C=CCn1c([C@@H]2C[N@@H+]3CCC[C@@H]3CO2)nnc1N(C)CC(=O)NC(C)C ZINC000669032961 493454840 /nfs/dbraw/zinc/45/48/40/493454840.db2.gz BWAGMGAXUUFFTN-CABCVRRESA-N 1 0 362.478 0.961 10 30 FCEERO C=C[C@@H]1OCC[C@H]1CNc1nc(NC)[nH+]c(NC[C@@H]2CCO[C@H]2C=C)n1 ZINC000425278427 534581968 /nfs/dbraw/zinc/58/19/68/534581968.db2.gz GUUKUXCUVHUVLR-AJNGGQMLSA-N 1 0 360.462 0.185 10 30 FCEERO C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1C[C@@H](c2cccc(F)c2)[C@H]([NH3+])C1 ZINC000424536796 534585609 /nfs/dbraw/zinc/58/56/09/534585609.db2.gz BKSHMUSGFYUUIE-LLLHUVSDSA-N 1 0 361.417 0.786 10 30 FCEERO C=CCCCN(C)C(=O)C(=O)NC[C@H](N1CC[NH2+]CC1)C(F)(F)F ZINC000420215300 534700045 /nfs/dbraw/zinc/70/00/45/534700045.db2.gz KWODTWGAWGPXDG-LBPRGKRZSA-N 1 0 350.385 0.363 10 30 FCEERO C[NH+]=C(NCCN1CCOC(C)(C)C1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000179203996 526358044 /nfs/dbraw/zinc/35/80/44/526358044.db2.gz PEZZLQQRDGTCJK-UHFFFAOYSA-N 1 0 360.524 0.182 10 30 FCEERO C[NH+]=C(NCCN1CCOC[C@@H]1C)N1CCN(Cc2ccon2)CC1 ZINC000261764703 526359145 /nfs/dbraw/zinc/35/91/45/526359145.db2.gz NKYPPHAXLDZVIL-HNNXBMFYSA-N 1 0 350.467 0.088 10 30 FCEERO C[NH+]=C(NCCNC(=O)c1cnccn1)N1CCN(c2cccs2)CC1 ZINC000261963620 526361070 /nfs/dbraw/zinc/36/10/70/526361070.db2.gz KXJYWBCTPYEDOB-UHFFFAOYSA-N 1 0 373.486 0.666 10 30 FCEERO C[NH+]=C(NCCNS(C)(=O)=O)N[C@H]1CCc2cn(C(C)C)nc2C1 ZINC000261968800 526362199 /nfs/dbraw/zinc/36/21/99/526362199.db2.gz MDPYLJZEHIJHHP-ZDUSSCGKSA-N 1 0 356.496 0.036 10 30 FCEERO C[NH+]=C(NC[C@@H](O)c1cccc(F)c1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261939146 526369147 /nfs/dbraw/zinc/36/91/47/526369147.db2.gz DDZUMWVUUYPGIP-CQSZACIVSA-N 1 0 357.451 0.944 10 30 FCEERO C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000261658981 526370645 /nfs/dbraw/zinc/37/06/45/526370645.db2.gz AMCREEGTUAPRMY-ULQDDVLXSA-N 1 0 365.522 0.351 10 30 FCEERO C[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CC[C@@H](C(=O)OC(C)(C)C)C1 ZINC000261678025 526371291 /nfs/dbraw/zinc/37/12/91/526371291.db2.gz HJOQNHCISHNZCN-QWHCGFSZSA-N 1 0 359.492 0.660 10 30 FCEERO C[NH+]=C(NC[C@@H]1CCc2nnc(C)n2C1)N1CCO[C@@H](c2cnn(C)c2)C1 ZINC000261760265 526373193 /nfs/dbraw/zinc/37/31/93/526373193.db2.gz MVTDLNFDHUSNLA-GOEBONIOSA-N 1 0 372.477 0.531 10 30 FCEERO C[NH+]=C(NC[C@@H]1COCCO1)N[C@@H]1CCN(c2ncccc2Cl)C1 ZINC000261716180 526373864 /nfs/dbraw/zinc/37/38/64/526373864.db2.gz HWRWCSOAULDJRP-CHWSQXEVSA-N 1 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ZINC000262342430 526409394 /nfs/dbraw/zinc/40/93/94/526409394.db2.gz HZMSBVXWNVUTMR-OAHLLOKOSA-N 1 0 368.437 0.588 10 30 FCEERO C[NH+]=C(NCc1cc(F)cc2c1OCOC2)NC[C@H](O)c1cnn(C)c1 ZINC000262416227 526414823 /nfs/dbraw/zinc/41/48/23/526414823.db2.gz PWHRKDRPVWPOKG-HNNXBMFYSA-N 1 0 363.393 0.824 10 30 FCEERO C[NH+]=C(NCc1nnc2ccccn21)N[C@@H]1CCc2nc(COC)nn2C1 ZINC000261932475 526415648 /nfs/dbraw/zinc/41/56/48/526415648.db2.gz BRSDDBFQECDSCL-GFCCVEGCSA-N 1 0 369.433 0.147 10 30 FCEERO C=CCNC(=O)NC(=O)[C@H](C)N(C)C1CC[NH+](CCn2cccn2)CC1 ZINC000106129087 526605855 /nfs/dbraw/zinc/60/58/55/526605855.db2.gz AUDVOXIADNKCHJ-HNNXBMFYSA-N 1 0 362.478 0.680 10 30 FCEERO C#CCCN1CCN(CC(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000127326112 526728320 /nfs/dbraw/zinc/72/83/20/526728320.db2.gz ZNSCDXHECKBEBE-SFHVURJKSA-N 1 0 350.507 0.100 10 30 FCEERO CCO[C@@H]1C[C@H](NC(=[NH2+])N2CCN(c3ncccn3)CC2)[C@@H]1n1cccn1 ZINC000263122954 527891196 /nfs/dbraw/zinc/89/11/96/527891196.db2.gz MFZXYJQXMPYWHF-XHSDSOJGSA-N 1 0 370.461 0.529 10 30 FCEERO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CON=C(N)c2ccsc2)C1 ZINC000178128726 528016759 /nfs/dbraw/zinc/01/67/59/528016759.db2.gz AYZDFMYDDZTHER-CQSZACIVSA-N 1 0 354.476 0.858 10 30 FCEERO CC[NH+]=C(NCC1(CO)CCOCC1)N1CC[C@@H](N2CCOCC2)C1 ZINC000126659066 528803750 /nfs/dbraw/zinc/80/37/50/528803750.db2.gz RNYCELDURIWMOI-MRXNPFEDSA-N 1 0 354.495 0.148 10 30 FCEERO CC[NH+]=C(NCCNC(=O)c1ccccc1)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261708009 528805950 /nfs/dbraw/zinc/80/59/50/528805950.db2.gz GWMMAUAODLRDGS-FQEVSTJZSA-N 1 0 371.485 0.984 10 30 FCEERO CC[NH+]=C(NCCN1CCOC[C@@H]1C)N1CC[C@@H](N2CCOCC2)C1 ZINC000262441301 528806243 /nfs/dbraw/zinc/80/62/43/528806243.db2.gz HRQVWVZXZIARGT-DLBZAZTESA-N 1 0 353.511 0.079 10 30 FCEERO CC[NH+]=C(NCCc1noc(CC)n1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261940022 528807719 /nfs/dbraw/zinc/80/77/19/528807719.db2.gz DIBCMUNZNCCSMH-UHFFFAOYSA-N 1 0 357.480 0.649 10 30 FCEERO CC[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262778911 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C#CCN(C(=O)C(=O)NCc1ccc([C@H](C)O)cc1)C1CC[NH+](C)CC1 ZINC000929590209 1211648805 /nfs/dbraw/zinc/64/88/05/1211648805.db2.gz DELOYXIGRQIVGH-HNNXBMFYSA-N 1 0 357.454 0.912 10 30 FCEERO C#CCN(C(=O)C(=O)N[C@@H]1[C@H]2CCO[C@H]2C12CCC2)C1CC[NH+](C)CC1 ZINC000930569440 1211713901 /nfs/dbraw/zinc/71/39/01/1211713901.db2.gz PODTZRVIYUJXAK-BRWVUGGUSA-N 1 0 359.470 0.616 10 30 FCEERO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2[C@H](C)CC[C@H](C(N)=O)[C@H]2C)CC1 ZINC000930908251 1211727999 /nfs/dbraw/zinc/72/79/99/1211727999.db2.gz IGCVOOMLTUAVOJ-NCOADZHNSA-N 1 0 363.506 0.653 10 30 FCEERO C#CCN(C(=O)C(=O)NCCN1CCc2ccccc21)C1CC[NH+](C)CC1 ZINC000932459503 1211809188 /nfs/dbraw/zinc/80/91/88/1211809188.db2.gz VBPKJEGTIPAOQR-UHFFFAOYSA-N 1 0 368.481 0.721 10 30 FCEERO NC(=O)[C@]12CCC[C@H]1C[N@H+](CC#CCN1C(=O)c3ccccc3C1=O)C2 ZINC000933750333 1211846691 /nfs/dbraw/zinc/84/66/91/1211846691.db2.gz PEIKGZRQHJFQQR-XOBRGWDASA-N 1 0 351.406 0.873 10 30 FCEERO C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C[C@@]1(O)CCC[N@H+](C)C1 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C#CC[C@@H]1CCCN(C(=O)C(=O)NC2CC[NH+]([C@@H]3CCC[C@@H]3O)CC2)C1 ZINC000834805249 1222590556 /nfs/dbraw/zinc/59/05/56/1222590556.db2.gz MEVMRBQWHQFHIV-NXHRZFHOSA-N 1 0 361.486 0.742 10 30 FCEERO C#CC[C@@H]1CCCN(C(=O)C(=O)NCc2ccnc(OCC[NH+](C)C)c2)C1 ZINC000834805421 1222590583 /nfs/dbraw/zinc/59/05/83/1222590583.db2.gz RXLBBMIFSXVVHL-MRXNPFEDSA-N 1 0 372.469 0.900 10 30 FCEERO C#Cc1ccc(CNC(=O)N[C@@H]2CC[N@H+](CCN3CCOCC3)C2)cc1 ZINC000836350099 1222622913 /nfs/dbraw/zinc/62/29/13/1222622913.db2.gz MNEMBASIIDRJFI-LJQANCHMSA-N 1 0 356.470 0.874 10 30 FCEERO C#CC[N@H+](C)CCCNC(=O)N1CCN(C2C[C@H]3CC[C@@H](C2)[NH+]3C)CC1 ZINC000836487819 1222625551 /nfs/dbraw/zinc/62/55/51/1222625551.db2.gz BIPBRJYMHFZTBJ-DFNIBXOVSA-N 1 0 361.534 0.894 10 30 FCEERO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)COC(=O)c2ccc(C#N)n2C)C1 ZINC000838000484 1222667013 /nfs/dbraw/zinc/66/70/13/1222667013.db2.gz XFIHPQONFVFFKW-HNNXBMFYSA-N 1 0 362.430 0.527 10 30 FCEERO C[NH+](C)CCCN(CCC#N)C(=O)CCCn1cnc2c1ncnc2N ZINC001142311254 1222823074 /nfs/dbraw/zinc/82/30/74/1222823074.db2.gz VQIMGEFMKGQYHA-UHFFFAOYSA-N 1 0 358.450 0.883 10 30 FCEERO C#CC[C@@H]1CCCN(C(=O)C(=O)N2CC[C@H]([NH+]3CCN(C)CC3)[C@@H](C)C2)C1 ZINC000843251862 1222864526 /nfs/dbraw/zinc/86/45/26/1222864526.db2.gz VNEXHVVWQULTJM-OTWHNJEPSA-N 1 0 374.529 0.733 10 30 FCEERO CCN(CCC#N)C(=O)CN1CC([C@@H](C)NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)C1 ZINC001276433189 1223298055 /nfs/dbraw/zinc/29/80/55/1223298055.db2.gz RYVQXEVWAKHRIN-DZUCGIPZSA-N 1 0 362.474 0.753 10 30 FCEERO C#CCN1CCC[C@H]1C(=O)NC[C@H]1CC[C@@H](NC(=O)CCC[NH+](C)C)C1 ZINC001515084615 1265421514 /nfs/dbraw/zinc/42/15/14/1265421514.db2.gz QCOSBTDPGMGDFZ-KSZLIROESA-N 1 0 362.518 0.827 10 30 FCEERO CC(C)[N@@H+]1CC[C@@H](C(=O)N2CCN(CC#N)CC2)[C@@H](c2cnn(C)c2)C1 ZINC000849548591 1245399660 /nfs/dbraw/zinc/39/96/60/1245399660.db2.gz NGWHHMFSQBWRFD-QZTJIDSGSA-N 1 0 358.490 0.902 10 30 FCEERO C=C(C)C[NH+]1CCC(NC(=O)N2CCC3(CC2)C[C@@H](O)CNC3=O)CC1 ZINC000917097726 1245549030 /nfs/dbraw/zinc/54/90/30/1245549030.db2.gz HIXNVTYFLOSLLJ-MRXNPFEDSA-N 1 0 364.490 0.700 10 30 FCEERO CN1CC[N@H+](C)C[C@H]1CNC(=O)N1CCC[C@@H](Nc2ccc(C#N)cn2)C1 ZINC000917959180 1245563586 /nfs/dbraw/zinc/56/35/86/1245563586.db2.gz AXZAUIUALDLMJN-IAGOWNOFSA-N 1 0 371.489 0.785 10 30 FCEERO C#CC[NH+]1CCC(NC(=O)N[C@@H]2C[C@@H](C)N(c3cnn(C)c3)C2=O)CC1 ZINC000920899861 1245633761 /nfs/dbraw/zinc/63/37/61/1245633761.db2.gz GBVGVUGOHCJEIX-CZUORRHYSA-N 1 0 358.446 0.311 10 30 FCEERO C#CCN(C(=O)NC1CCN(C(=O)CCOC)CC1)C1CC[NH+](C)CC1 ZINC000921528169 1245644953 /nfs/dbraw/zinc/64/49/53/1245644953.db2.gz DKJGJRPXJOGXCU-UHFFFAOYSA-N 1 0 364.490 0.753 10 30 FCEERO CN1CCOC[C@]1(CO)C[NH2+]Cc1cn(CCC#N)nc1-c1ccncc1 ZINC000922534002 1245682297 /nfs/dbraw/zinc/68/22/97/1245682297.db2.gz SVJNMDAZBUSUSN-LJQANCHMSA-N 1 0 370.457 0.641 10 30 FCEERO C#CC[NH+]1CCC(NC(=O)NC[C@@H]2CN(Cc3ccncc3)CCO2)CC1 ZINC000923466650 1245721786 /nfs/dbraw/zinc/72/17/86/1245721786.db2.gz SIYZWIPOPUTSJU-LJQANCHMSA-N 1 0 371.485 0.679 10 30 FCEERO C#CC[NH+]1CCC(C(=O)N2C[C@@H](NC(=O)CC3CCC3)[C@H](OC)C2)CC1 ZINC000941439879 1246624606 /nfs/dbraw/zinc/62/46/06/1246624606.db2.gz KINFJRXNPJTYAW-QZTJIDSGSA-N 1 0 361.486 0.864 10 30 FCEERO N#Cc1ncn(CCNC(=O)NCC2CC[NH+](C3CCOCC3)CC2)n1 ZINC001327897564 1265449034 /nfs/dbraw/zinc/44/90/34/1265449034.db2.gz SGTRVXNHHGGTIL-UHFFFAOYSA-N 1 0 361.450 0.340 10 30 FCEERO C=CCOCC(=O)NC[C@@H]1CN(C(=O)[C@H]2CCC[N@@H+]2C)C[C@H]1OCC ZINC001515214021 1265462154 /nfs/dbraw/zinc/46/21/54/1265462154.db2.gz IPZQBNYWARQKDB-BZUAXINKSA-N 1 0 353.463 0.263 10 30 FCEERO CCO[C@@H]1CN(C(=O)C[NH+]2CCCC2)C[C@H]1CNC(=O)CSCC#N ZINC001515231009 1265472966 /nfs/dbraw/zinc/47/29/66/1265472966.db2.gz MRJFPUAOMZPVAV-HUUCEWRRSA-N 1 0 368.503 0.319 10 30 FCEERO C[NH+](C)CCNC(=O)Cn1cc(NC(=O)CC2(C#N)CCOCC2)cn1 ZINC001328981726 1265669502 /nfs/dbraw/zinc/66/95/02/1265669502.db2.gz NYZQJANVYZRHLQ-UHFFFAOYSA-N 1 0 362.434 0.210 10 30 FCEERO CC#CCCNC(=O)C(=O)NC[C@@H]1C[N@H+](C)CCN1Cc1ccccc1 ZINC001329211054 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C[C@@H]1CCN(C(=O)c2cnn(C(F)F)c2)[C@H](C[NH2+]CC(=O)NCC#N)C1 ZINC001565974808 1269536060 /nfs/dbraw/zinc/53/60/60/1269536060.db2.gz WXGPPJHOUAVDNB-YPMHNXCESA-N 1 0 368.388 0.748 10 30 FCEERO C#CCNC(=O)C[NH2+]C[C@@H]1C[C@H](C)CCN1C(=O)C[C@H](C)n1cccn1 ZINC001565976118 1269536803 /nfs/dbraw/zinc/53/68/03/1269536803.db2.gz QHUTTZMPGDTXSS-IKGGRYGDSA-N 1 0 359.474 0.800 10 30 FCEERO CC[C@@H]1[C@@H](NC(=O)c2ccc3[nH]c(=O)[nH]c3n2)CC[N@@H+]1CC#CCOC ZINC001566020121 1269556998 /nfs/dbraw/zinc/55/69/98/1269556998.db2.gz DDQIJVDLBHQPPS-SWLSCSKDSA-N 1 0 357.414 0.896 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[C@H]([N@H+](CC#CCOC)CCO)C1 ZINC001566036084 1269566929 /nfs/dbraw/zinc/56/69/29/1269566929.db2.gz URWDMRIBGYXPNK-KSZLIROESA-N 1 0 350.459 0.513 10 30 FCEERO C=CCNC(=O)[C@@H](C)[N@@H+]1CC[C@@H]2CN(C(=O)CCc3cn[nH]c3)C[C@@H]2C1 ZINC001566050617 1269585298 /nfs/dbraw/zinc/58/52/98/1269585298.db2.gz XYFVVJYPMHQSKH-OIISXLGYSA-N 1 0 359.474 0.813 10 30 FCEERO 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CO[C@@H]1CN(C(=O)CSCC#N)C[C@H]1NC(=O)CC1CC[NH+](C)CC1 ZINC001342875591 1269657974 /nfs/dbraw/zinc/65/79/74/1269657974.db2.gz IXOWCFQSADHPJW-HUUCEWRRSA-N 1 0 368.503 0.317 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)NC[C@H]([NH2+]Cc1cc(=O)n2nccc2[nH]1)C1CC1 ZINC001566724908 1269661210 /nfs/dbraw/zinc/66/12/10/1269661210.db2.gz RWSXCEUVAJZXKB-PMPSAXMXSA-N 1 0 371.441 0.598 10 30 FCEERO C#CCO[C@H](C)C(=O)N[C@@H]1CN(C(=O)C(C)(C)[N@@H+](C)CC)C[C@H]1OC ZINC001342887649 1269663561 /nfs/dbraw/zinc/66/35/61/1269663561.db2.gz JNNGRUXVELHRRI-RBSFLKMASA-N 1 0 353.463 0.097 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1[C@H]2C[N@@H+]([C@@H](C)C(=O)NCCCOC)C[C@H]21 ZINC001566976187 1269671998 /nfs/dbraw/zinc/67/19/98/1269671998.db2.gz XLKBMKJFEVVDJU-QROFKTNTSA-N 1 0 365.474 0.165 10 30 FCEERO C#CCNC(=O)CN(C)CCNC(=O)[C@H]1C[N@H+](C)C[C@@H]1c1ccccc1 ZINC001567304973 1269686268 /nfs/dbraw/zinc/68/62/68/1269686268.db2.gz HDNDKHKDGNFOOQ-MSOLQXFVSA-N 1 0 356.470 0.129 10 30 FCEERO C=C[C@](C)(O)CC(=O)N1C[C@@H](NC(=O)C2([NH+](C)C)CCC2)[C@H](OC)C1 ZINC001342936127 1269687247 /nfs/dbraw/zinc/68/72/47/1269687247.db2.gz JGXCYWXVCFWZGP-CPUCHLNUSA-N 1 0 353.463 0.140 10 30 FCEERO C=CCNC(=O)CN1CC[C@@H](N(CC)C(=O)[C@@H]2C[C@H]2c2cnn(C)c2)C1 ZINC001567941588 1269714766 /nfs/dbraw/zinc/71/47/66/1269714766.db2.gz DHOMVEXRQFTGEO-IXDOHACOSA-N 1 0 359.474 0.749 10 30 FCEERO C#CCNC(=O)[C@@H](C)[NH2+]C1(CNC(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)CCCC1 ZINC001568238737 1269723279 /nfs/dbraw/zinc/72/32/79/1269723279.db2.gz SUIRUURJXLQRBH-LTIDMASMSA-N 1 0 361.486 0.958 10 30 FCEERO C=C[C@H](O)c1nnc(N2CC[N@@H+](C3CCOCC3)C[C@@H]2C)n1CCOC ZINC001343073482 1269757742 /nfs/dbraw/zinc/75/77/42/1269757742.db2.gz NRXXJOPMUYPGTQ-HOCLYGCPSA-N 1 0 365.478 0.833 10 30 FCEERO C#CCN(C(=O)[C@@H]1CC[N@H+](C)[C@@H]1C)C1CCN(Cc2cnn(C)n2)CC1 ZINC001569587381 1269790772 /nfs/dbraw/zinc/79/07/72/1269790772.db2.gz QROKJCHQWRAILA-CRAIPNDOSA-N 1 0 358.490 0.582 10 30 FCEERO N#CCNC(=O)C[N@@H+]1CC[C@]2(C1)CCCCN(C(=O)[C@@H]1C[C@H]3CC[C@@H]1O3)C2 ZINC001569622784 1269795074 /nfs/dbraw/zinc/79/50/74/1269795074.db2.gz SSOFQHQSJVJSTI-WWNBULGVSA-N 1 0 374.485 0.898 10 30 FCEERO O=C([C@@H]1C[C@H]1c1c[nH]cn1)N(CCO)CC[NH2+]CC#Cc1ccccc1 ZINC001569935186 1269822892 /nfs/dbraw/zinc/82/28/92/1269822892.db2.gz XWPOIEWSYJMRQZ-QZTJIDSGSA-N 1 0 352.438 0.975 10 30 FCEERO C#CC[NH+]1CCC(C(=O)N2C[C@@H](NC(=O)CCC3CCC3)[C@@H](O)C2)CC1 ZINC001343288690 1269846777 /nfs/dbraw/zinc/84/67/77/1269846777.db2.gz JDPPIWJWSJMPLY-MSOLQXFVSA-N 1 0 361.486 0.600 10 30 FCEERO N#CCNC(=O)C[NH2+]CC1(NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)CCOCC1 ZINC001570301213 1269866737 /nfs/dbraw/zinc/86/67/37/1269866737.db2.gz OEKOBEGGTDOSFF-OWCLPIDISA-N 1 0 360.458 0.483 10 30 FCEERO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@](CO)([NH2+]CC(=O)NC(C)C)C1 ZINC001570293054 1269867203 /nfs/dbraw/zinc/86/72/03/1269867203.db2.gz UPYOEEZXVALUJQ-IEZWGBDMSA-N 1 0 367.490 0.435 10 30 FCEERO N#Cc1ccc(C[NH2+]CC2(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])CCOCC2)cc1 ZINC001570301399 1269867891 /nfs/dbraw/zinc/86/78/91/1269867891.db2.gz VHYFRJYVWMRPHK-HZPDHXFCSA-N 1 0 358.398 0.978 10 30 FCEERO C=CCO[C@H](C)C(=O)N1C[C@@H](NC(=O)CCC[NH+]2CCCCC2)[C@@H](O)C1 ZINC001343399459 1269895610 /nfs/dbraw/zinc/89/56/10/1269895610.db2.gz YKSBZURFJOHQNH-ZACQAIPSSA-N 1 0 367.490 0.532 10 30 FCEERO C=CCCO[C@@H](C)C(=O)N1C[C@@H](NC(=O)CC[NH+]2CCCCC2)[C@@H](O)C1 ZINC001343451144 1269913415 /nfs/dbraw/zinc/91/34/15/1269913415.db2.gz DYYZLYIFHXUUDZ-BBWFWOEESA-N 1 0 367.490 0.532 10 30 FCEERO COCC#CC[NH2+]C[C@H](NC(=O)CC[C@H]1CC[C@@H](C(N)=O)O1)C(C)(C)C ZINC001571628528 1269946878 /nfs/dbraw/zinc/94/68/78/1269946878.db2.gz QTCLBLGYGKHKRV-PMPSAXMXSA-N 1 0 367.490 0.570 10 30 FCEERO C#CCCCC(=O)N1C[C@@H](NC(=O)C2(C[NH+](C)C)CCCCC2)[C@@H](O)C1 ZINC001343570276 1269949076 /nfs/dbraw/zinc/94/90/76/1269949076.db2.gz MDXMOOHRYGAGHV-SJORKVTESA-N 1 0 363.502 0.990 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)N1CCCC[C@H]1CNC(=O)CC[NH2+]CCO ZINC001571667617 1269949845 /nfs/dbraw/zinc/94/98/45/1269949845.db2.gz QOHINKBPVSQORL-XHSDSOJGSA-N 1 0 353.463 0.047 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)N(C)C1CC([NH2+]CCN(C)S(C)(=O)=O)C1 ZINC001571662796 1269950242 /nfs/dbraw/zinc/95/02/42/1269950242.db2.gz RRVPPHGGJSTEFG-CVSAEHQPSA-N 1 0 359.492 0.048 10 30 FCEERO C#CCC1(C(=O)N2C[C@@H](NC(=O)[C@H]3CCC[N@H+]3C)[C@@H](O)C2)CCCCC1 ZINC001343626067 1269965293 /nfs/dbraw/zinc/96/52/93/1269965293.db2.gz QANYLJFHWJYLPY-ZACQAIPSSA-N 1 0 361.486 0.742 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)N1CC(CCO)(NC(=O)[C@@H](C(C)C)[NH+](C)C)C1 ZINC001571890213 1269976401 /nfs/dbraw/zinc/97/64/01/1269976401.db2.gz ROZJBHWCHUAGGD-OWCLPIDISA-N 1 0 367.490 0.243 10 30 FCEERO CC(C)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1CC[N@H+](C)[C@@H]1C)CCO2 ZINC001571970949 1269985997 /nfs/dbraw/zinc/98/59/97/1269985997.db2.gz CRQRGESOUBCSOW-HLIPFELVSA-N 1 0 361.486 0.816 10 30 FCEERO CC(C)C#CC(=O)N1C[C@@H](NC(=O)C[N@H+](C)CCc2ccccc2)[C@@H](O)C1 ZINC001343741449 1269997067 /nfs/dbraw/zinc/99/70/67/1269997067.db2.gz OWSSLVPGUGVNTC-MOPGFXCFSA-N 1 0 371.481 0.508 10 30 FCEERO C#CC[NH+]1CCC(C(=O)N2CC[C@@H]3CN(C(=O)COC(C)C)[C@@H]3C2)CC1 ZINC001343804755 1270016887 /nfs/dbraw/zinc/01/68/87/1270016887.db2.gz KZBNYGAGTLHUNO-QZTJIDSGSA-N 1 0 361.486 0.816 10 30 FCEERO C#CCCCC(=O)N[C@H](CO)CNC(=O)[C@H]1C[N@@H+](C)C[C@@H]1c1ccccc1 ZINC001572357551 1270052406 /nfs/dbraw/zinc/05/24/06/1270052406.db2.gz DFESEFKLPZPXKV-OTWHNJEPSA-N 1 0 371.481 0.729 10 30 FCEERO C[NH+](C)CCc1ccccc1C(=O)N1C[C@@H](O)[C@H](NC(=O)C#CC2CC2)C1 ZINC001572815863 1270183693 /nfs/dbraw/zinc/18/36/93/1270183693.db2.gz OIVIMPKGHVDXBE-RTBURBONSA-N 1 0 369.465 0.506 10 30 FCEERO C#CCC1(C(=O)N2C[C@@H](O)[C@H](NC(=O)C[NH+](CC)CC)C2)CCCCC1 ZINC001572820141 1270192141 /nfs/dbraw/zinc/19/21/41/1270192141.db2.gz ZJFSLBMHVHMBQJ-IAGOWNOFSA-N 1 0 363.502 0.990 10 30 FCEERO CC(C)[C@H](C(=O)N[C@@H]1CN(C(=O)C#CC(C)(C)C)C[C@H]1O)[NH+]1CCCC1 ZINC001572826514 1270200696 /nfs/dbraw/zinc/20/06/96/1270200696.db2.gz GQSCZLKGQVNOKN-JFIYKMOQSA-N 1 0 363.502 0.844 10 30 FCEERO C=C[C@@](C)(O)CC(=O)N[C@@H]1CN(C(=O)CCC[NH+]2CCCC2)C[C@H]1OC ZINC001572947562 1270384962 /nfs/dbraw/zinc/38/49/62/1270384962.db2.gz LEHJIIKNMBLZSQ-GPMSIDNRSA-N 1 0 367.490 0.532 10 30 FCEERO C#CCOCCC(=O)N[C@@H]1CN(C(=O)[C@@H]2CCC[N@@H+]2C(C)C)C[C@H]1OC ZINC001572949863 1270387984 /nfs/dbraw/zinc/38/79/84/1270387984.db2.gz GPLOHGVTFPABLK-IXDOHACOSA-N 1 0 365.474 0.241 10 30 FCEERO C=CCO[C@H](C)C(=O)N1C[C@@H](NC(=O)C[NH+]2CCC(C)CC2)[C@H](OC)C1 ZINC001572966470 1270423289 /nfs/dbraw/zinc/42/32/89/1270423289.db2.gz YLGLDRMWXZNOLD-BRWVUGGUSA-N 1 0 367.490 0.651 10 30 FCEERO O=C(CC#Cc1ccccc1)N1C[C@@H](NC(=O)C23CC[NH+](CC2)C3)[C@@H](O)C1 ZINC001573016337 1270511259 /nfs/dbraw/zinc/51/12/59/1270511259.db2.gz ASWRMUVHKXWZOH-MSOLQXFVSA-N 1 0 367.449 0.212 10 30 FCEERO 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667056080 /nfs/dbraw/zinc/05/60/80/667056080.db2.gz KIIPRGGYBRETSP-PBHICJAKSA-N 1 0 366.487 0.607 10 30 FCEERO N#Cc1cc(CS(=O)(=O)N2CCC([N@@H+]3CC[C@@H](O)C3)CC2)cs1 ZINC000917712347 667084085 /nfs/dbraw/zinc/08/40/85/667084085.db2.gz UMPAFEJPJRYDGU-CQSZACIVSA-N 1 0 355.485 0.981 10 30 FCEERO C[C@H](CNC(=O)N1C[C@H](C)N(CC#N)[C@@H](C)C1)C[NH+]1CCN(C)CC1 ZINC000920451385 667240485 /nfs/dbraw/zinc/24/04/85/667240485.db2.gz OBWZXSMHIAMRNY-IKGGRYGDSA-N 1 0 350.511 0.498 10 30 FCEERO CC[NH+]1CCC(CCNC(=O)N2C[C@@H]3CS(=O)(=O)C[C@@]3(C#N)C2)CC1 ZINC000920520649 667246298 /nfs/dbraw/zinc/24/62/98/667246298.db2.gz GLTNVCPNJDJQBN-NVXWUHKLSA-N 1 0 368.503 0.688 10 30 FCEERO Cc1cc(C#N)cc(C)c1CS(=O)(=O)NCCCN1CC[NH2+]CC1 ZINC000903511719 667258196 /nfs/dbraw/zinc/25/81/96/667258196.db2.gz WYRMBPHLGFZQSM-UHFFFAOYSA-N 1 0 350.488 0.890 10 30 FCEERO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc2c(c1)C(=O)NCC2 ZINC000922022931 667566913 /nfs/dbraw/zinc/56/69/13/667566913.db2.gz DSZUMVFEDIAXRK-UHFFFAOYSA-N 1 0 361.467 0.691 10 30 FCEERO C[C@@H]1CN(C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)C[C@H](C)N1CC#N ZINC000922346016 667642108 /nfs/dbraw/zinc/64/21/08/667642108.db2.gz AIXMOTSIOKBJFK-IYBDPMFKSA-N 1 0 350.511 0.640 10 30 FCEERO C=CCc1ccc(OC[C@H](O)CN2CCC[C@]([NH3+])(CO)C2)c(OC)c1 ZINC000923474700 667838928 /nfs/dbraw/zinc/83/89/28/667838928.db2.gz VAWNOQFVSAQZNK-VQIMIIECSA-N 1 0 350.459 0.949 10 30 FCEERO C[C@H](CC(=O)NC[C@@H]1CCC[N@@H+]1C)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742672487 668040464 /nfs/dbraw/zinc/04/04/64/668040464.db2.gz PWWRVMGTDHUEIR-OLZOCXBDSA-N 1 0 364.471 0.714 10 30 FCEERO C#CCN(C(=O)Nc1ccn(CC[NH+](C)C)n1)[C@H]1CCS(=O)(=O)C1 ZINC000774053385 668122434 /nfs/dbraw/zinc/12/24/34/668122434.db2.gz POESRULGCMYJEQ-ZDUSSCGKSA-N 1 0 353.448 0.099 10 30 FCEERO CC[NH+](CC)CC#C[C@H](C)OC(=O)[C@H]1CCCN1C(=O)CNC(C)=O ZINC000770802436 668219146 /nfs/dbraw/zinc/21/91/46/668219146.db2.gz NRNDVWGLKQHKOQ-GOEBONIOSA-N 1 0 351.447 0.390 10 30 FCEERO CCOC(=O)CON=C(C(=O)N1CCC[C@@H]1C[NH+](C)C)c1ccn[nH]1 ZINC000772196569 668293203 /nfs/dbraw/zinc/29/32/03/668293203.db2.gz APVNGMIYQKTWQK-GFCCVEGCSA-N 1 0 351.407 0.246 10 30 FCEERO C=CCNC(=O)NC(=O)C[NH2+][C@@H](C)c1cccc(NS(C)(=O)=O)c1 ZINC000781914156 668539223 /nfs/dbraw/zinc/53/92/23/668539223.db2.gz SQOMCKWTHFEUTO-NSHDSACASA-N 1 0 354.432 0.721 10 30 FCEERO C#CCn1ccc(CN(CCOC)C(=O)C[N@H+](C)[C@H]2CCSC2)n1 ZINC000790104991 668871795 /nfs/dbraw/zinc/87/17/95/668871795.db2.gz ALJGVOYLZXRHFV-INIZCTEOSA-N 1 0 350.488 0.929 10 30 FCEERO C#CC[N@H+](C)CCCNC(=O)NC[C@H]1CS(=O)(=O)c2ccccc2O1 ZINC000826867534 669521551 /nfs/dbraw/zinc/52/15/51/669521551.db2.gz NGLIEDYETFFDDE-AWEZNQCLSA-N 1 0 365.455 0.476 10 30 FCEERO C#CC[N@H+](C)CCCNC(=O)NC[C@@H]1CS(=O)(=O)c2ccccc2O1 ZINC000826867535 669521666 /nfs/dbraw/zinc/52/16/66/669521666.db2.gz NGLIEDYETFFDDE-CQSZACIVSA-N 1 0 365.455 0.476 10 30 FCEERO C=CCOCCCNC(=O)C(=O)NC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000826881624 669522771 /nfs/dbraw/zinc/52/27/71/669522771.db2.gz BCHMOUOAINVQCS-INIZCTEOSA-N 1 0 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FKURSVHAHVVFOQ-HDICACEKSA-N 1 0 370.453 0.886 10 30 FCEERO C[C@@](C[NH2+]CC#Cc1ccccc1)(NC(=O)[C@H]1CC[C@@H](C(N)=O)O1)C1CC1 ZINC001269633972 1187860582 /nfs/dbraw/zinc/86/05/82/1187860582.db2.gz IJOXEEAHCMUQGT-UEXGIBASSA-N 1 0 369.465 0.946 10 30 FCEERO C#CCNC(=O)C[NH2+]Cc1ccc(CNC(=O)[C@@H]2CCO[C@H]2CC)cc1 ZINC001270071023 1187993437 /nfs/dbraw/zinc/99/34/37/1187993437.db2.gz JOMZXGSDDGRKPF-MSOLQXFVSA-N 1 0 357.454 0.957 10 30 FCEERO C#CCN(C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21)C1CC[NH+]([C@@H](CC)C(N)=O)CC1 ZINC001270326258 1188094522 /nfs/dbraw/zinc/09/45/22/1188094522.db2.gz UZQPAGJVEPFISR-LEUOFYLZSA-N 1 0 361.486 0.992 10 30 FCEERO C#CCN(C(=O)[C@H]1CC[C@@H](C(N)=O)O1)C1CC[NH+](CC2CC(C)C2)CC1 ZINC001270346111 1188110275 /nfs/dbraw/zinc/11/02/75/1188110275.db2.gz ZCMFKQQYACFOKT-MUDYYLEHSA-N 1 0 361.486 0.992 10 30 FCEERO CC[NH+]1CCC(NC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)CC1 ZINC000550035333 1188214529 /nfs/dbraw/zinc/21/45/29/1188214529.db2.gz JGDOEADQVKXPFG-UHFFFAOYSA-N 1 0 370.457 0.202 10 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CC[C@@H]1[C@@H](C(=O)NC[C@H](O)CNC(=O)CC#Cc2ccccc2)CC[N@@H+]1C ZINC001747019157 1193856559 /nfs/dbraw/zinc/85/65/59/1193856559.db2.gz LMOOTANNGHCJGY-CEXWTWQISA-N 1 0 371.481 0.752 10 30 FCEERO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCC=CC[NH2+]Cc1cc(=O)n2nccc2[nH]1 ZINC001483069472 1193881896 /nfs/dbraw/zinc/88/18/96/1193881896.db2.gz RTOCBJBAGIRRPI-IGMKCIBUSA-N 1 0 371.441 0.766 10 30 FCEERO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCC=CC[NH2+]Cc1cc(=O)n2nccc2[nH]1 ZINC001483069471 1193881979 /nfs/dbraw/zinc/88/19/79/1193881979.db2.gz RTOCBJBAGIRRPI-AWXCJNTOSA-N 1 0 371.441 0.766 10 30 FCEERO C#CC1(O)CCN(C(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)CC1 ZINC000899117522 1194111826 /nfs/dbraw/zinc/11/18/26/1194111826.db2.gz CLPBSZHBBZGAAS-UHFFFAOYSA-N 1 0 365.474 0.962 10 30 FCEERO COc1ccc(C[NH2+]C[C@@H](C)NC(=O)[C@H]2CC[C@@H](C(N)=O)O2)cc1C#N ZINC001483165447 1194568398 /nfs/dbraw/zinc/56/83/98/1194568398.db2.gz MATJNPSNWGEAEW-XFBWCDHKSA-N 1 0 360.414 0.194 10 30 FCEERO CN1CC[N@H+](C)CC(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)C1 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XTYOESBJYICWCN-ZQIUZPCESA-N 1 0 351.447 0.553 10 30 FCEERO C#CCN(C(=O)C(=O)N1CC[C@@H](C2CCOCC2)C1)C1CC[NH+](C)CC1 ZINC000910888053 1195858557 /nfs/dbraw/zinc/85/85/57/1195858557.db2.gz XAASQZFTYYMURY-QGZVFWFLSA-N 1 0 361.486 0.818 10 30 FCEERO C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@H]1C[NH2+]CC2(CCOCC2)C1 ZINC000910954277 1195868391 /nfs/dbraw/zinc/86/83/91/1195868391.db2.gz YPQQUICKZCRNTJ-XHSDSOJGSA-N 1 0 365.474 0.359 10 30 FCEERO C#CC[NH+]1CCC(C(=O)N[C@@H](C(=O)OCC)[C@@H](O)c2ccncc2)CC1 ZINC000913406273 1196428821 /nfs/dbraw/zinc/42/88/21/1196428821.db2.gz JGVSLOODATXQGA-SJORKVTESA-N 1 0 359.426 0.508 10 30 FCEERO Cn1cc([C@@H]2[C@H](C(=O)NCC#CC[NH+](C)C)CC(=O)N2C(C)(C)C)cn1 ZINC000913521533 1196451065 /nfs/dbraw/zinc/45/10/65/1196451065.db2.gz CWVQWLYQZGKKDE-NVXWUHKLSA-N 1 0 359.474 0.789 10 30 FCEERO N#Cc1ccc(CN2CCN(C(=O)C(=O)NCCC3(C[NH3+])CC3)CC2)cc1 ZINC000593777358 1196820040 /nfs/dbraw/zinc/82/00/40/1196820040.db2.gz MKSUCUVLFPHSKO-UHFFFAOYSA-N 1 0 369.469 0.448 10 30 FCEERO 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362.455 0.278 10 30 FCEERO C[N@@H+]1C[C@@H]2CCN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)[C@@H]2C1 ZINC000816953811 669989884 /nfs/dbraw/zinc/98/98/84/669989884.db2.gz OAGZJHRWVNEWHI-GXTWGEPZSA-N 1 0 362.455 0.278 10 30 FCEERO CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N[C@H](C)[C@@H](C)[NH3+] ZINC000843485232 670829383 /nfs/dbraw/zinc/82/93/83/670829383.db2.gz AHDZNXCXGKTMAA-BZPMIXESSA-N 1 0 366.487 0.992 10 30 FCEERO O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N[C@H]1CC[NH2+]C12CCCC2 ZINC000843513566 670836311 /nfs/dbraw/zinc/83/63/11/670836311.db2.gz HXACBCXFQSVESQ-AWEZNQCLSA-N 1 0 362.455 0.516 10 30 FCEERO C#C[C@@H]1CCC[N@@H+]([C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1 ZINC000847030499 671167560 /nfs/dbraw/zinc/16/75/60/671167560.db2.gz NSSQTBJLJOODGJ-LSDHHAIUSA-N 1 0 363.483 0.726 10 30 FCEERO C#C[C@H]1CCC[N@@H+]([C@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1 ZINC000847030493 671167568 /nfs/dbraw/zinc/16/75/68/671167568.db2.gz NSSQTBJLJOODGJ-CABCVRRESA-N 1 0 363.483 0.726 10 30 FCEERO 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359.423 0.259 10 30 FCEERO C=CC1(CC(=O)NC[C@]2(O)CC[N@@H+](C)C2)CN(C(=O)OC(C)(C)C)C1 ZINC000935399707 663952559 /nfs/dbraw/zinc/95/25/59/663952559.db2.gz NMRFJUCPEWAKOA-GOSISDBHSA-N 1 0 353.463 0.982 10 30 FCEERO C#CC[N@@H+](C)CCCNC(=O)NCc1cccc(N(C)S(C)(=O)=O)c1 ZINC000895056531 664998838 /nfs/dbraw/zinc/99/88/38/664998838.db2.gz NPYLDPNBANKKSE-UHFFFAOYSA-N 1 0 366.487 0.837 10 30 FCEERO C#CC[NH+]1CCC(NC(=O)c2cc(S(N)(=O)=O)cc(Cl)c2F)CC1 ZINC000928655454 665147736 /nfs/dbraw/zinc/14/77/36/665147736.db2.gz WVLMNFKIXJPVAS-UHFFFAOYSA-N 1 0 373.837 0.954 10 30 FCEERO C#CC[NH+]1CCC(NC(=O)CCNS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000928658399 665149739 /nfs/dbraw/zinc/14/97/39/665149739.db2.gz JHSTZEKORNEDJH-UHFFFAOYSA-N 1 0 367.446 0.708 10 30 FCEERO C#CCNC(=O)C1CCN(C(=O)N[C@H]2CCC[N@@H+]3CCSC[C@@H]23)CC1 ZINC000925156866 665174437 /nfs/dbraw/zinc/17/44/37/665174437.db2.gz OZTYWNOVSFAQHU-HOTGVXAUSA-N 1 0 364.515 0.737 10 30 FCEERO C#CCN1CCC[C@@H]([NH2+]C[C@@H](O)C2(S(=O)(=O)NC(C)(C)C)CCC2)C1 ZINC000905458760 666025210 /nfs/dbraw/zinc/02/52/10/666025210.db2.gz BOHBRTSTDXHKPA-HZPDHXFCSA-N 1 0 371.547 0.675 10 30 FCEERO C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCC2(CO[C@@H](C[NH3+])C2)CC1 ZINC000911316242 666337569 /nfs/dbraw/zinc/33/75/69/666337569.db2.gz REICHCQEKPECDK-ZNMIVQPWSA-N 1 0 351.447 0.050 10 30 FCEERO C=CCN(Cc1cccs1)C(=O)C(=O)NCCN1CCC([NH3+])CC1 ZINC000911411024 666349624 /nfs/dbraw/zinc/34/96/24/666349624.db2.gz DMGAIJCFJGPYPA-UHFFFAOYSA-N 1 0 350.488 0.802 10 30 FCEERO C=C(C[NH+](C)C)C(=O)N1CCOC[C@]1(CO)CNC(=O)OC(C)(C)C ZINC000912776355 666475754 /nfs/dbraw/zinc/47/57/54/666475754.db2.gz AKBQBNDYMCJGLW-QGZVFWFLSA-N 1 0 357.451 0.219 10 30 FCEERO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCN(C2C[NH+]([C@H](C)COC)C2)CC1 ZINC000941603576 666647513 /nfs/dbraw/zinc/64/75/13/666647513.db2.gz JYTYUGYWCRJNEM-NJAFHUGGSA-N 1 0 351.491 0.831 10 30 FCEERO N#C[C@]12CN(C(=O)NCCC[NH+]3CCCCC3)C[C@@H]1CS(=O)(=O)C2 ZINC000913936215 666670162 /nfs/dbraw/zinc/67/01/62/666670162.db2.gz 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C[C@@H]1CN(C(=[NH2+])NCCNS(=O)(=O)c2cccc(Cl)c2)CCO1 ZINC000262446049 534271342 /nfs/dbraw/zinc/27/13/42/534271342.db2.gz IQXAPWHZAJYWIV-LLVKDONJSA-N 1 0 360.867 0.654 10 30 FCEERO C[NH+]=C(NCC(C)(C)N1CCOCC1)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261773448 526348505 /nfs/dbraw/zinc/34/85/05/526348505.db2.gz OHJMBTWNIRBAMU-GOSISDBHSA-N 1 0 351.495 0.275 10 30 FCEERO C[NH+]=C(NCC(=O)Nc1ccc(F)cc1)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261665535 526349330 /nfs/dbraw/zinc/34/93/30/526349330.db2.gz BILSGJBAYOBKJK-GOSISDBHSA-N 1 0 361.421 0.942 10 30 FCEERO C[NH+]=C(NCC1(C2CC2)CC1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000121726372 526350229 /nfs/dbraw/zinc/35/02/29/526350229.db2.gz VVFIURROJNJISL-UHFFFAOYSA-N 1 0 363.506 0.228 10 30 FCEERO C[NH+]=C(NCC1(SC)CCOCC1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261951493 526352096 /nfs/dbraw/zinc/35/20/96/526352096.db2.gz HMNUOHCIGQJXDE-UHFFFAOYSA-N 1 0 363.549 0.983 10 30 FCEERO C[NH+]=C(NCCc1c(C)noc1C)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262766287 526363903 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FCEERO CC[NH+]=C(NCC1(CO)CCOCC1)N1CCN(C(=O)C(C)C)CC1 ZINC000262826626 528801577 /nfs/dbraw/zinc/80/15/77/528801577.db2.gz ZYSCZQFNEKVBED-UHFFFAOYSA-N 1 0 354.495 0.541 10 30 FCEERO CC[NH+]=C(NCC(C)(C)N1CCOCC1)N1CC[C@H](N2CCOCC2)C1 ZINC000262499163 528801748 /nfs/dbraw/zinc/80/17/48/528801748.db2.gz XOUBVDXRNSHIME-KRWDZBQOSA-N 1 0 367.538 0.469 10 30 FCEERO CC[NH+]=C(NCC(=O)N1CCCC1)N1CC(=O)N(C(C)C)C(C)(C)C1 ZINC000261957382 528802776 /nfs/dbraw/zinc/80/27/76/528802776.db2.gz OUJPFCKPXNXXMB-UHFFFAOYSA-N 1 0 351.495 0.906 10 30 FCEERO CC[NH+]=C(NCCN1CCOC(C)(C)C1)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261664424 528806866 /nfs/dbraw/zinc/80/68/66/528806866.db2.gz BHYGLICOCVYXCN-IBGZPJMESA-N 1 0 365.522 0.665 10 30 FCEERO CC[NH+]=C(NCCN1CCOCC1(C)C)N1CC[C@@H](N2CCOCC2)C1 ZINC000175523001 528806909 /nfs/dbraw/zinc/80/69/09/528806909.db2.gz JRNXKYXOSARUQA-QGZVFWFLSA-N 1 0 367.538 0.469 10 30 FCEERO CC[NH+]=C(NCCNC(=O)c1cccnc1)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261695081 528806971 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FCEERO C#CCN(C(=O)NC1CCN(S(=O)(=O)CC)CC1)C1CC[NH+](C)CC1 ZINC000914000364 666680934 /nfs/dbraw/zinc/68/09/34/666680934.db2.gz BSGATRGBKOOAIW-UHFFFAOYSA-N 1 0 370.519 0.540 10 30 FCEERO N#C[C@@]12CN(C(=O)N[C@H]3CC[N@@H+]4CCC[C@H]4C3)C[C@@H]1CS(=O)(=O)C2 ZINC000914150613 666708893 /nfs/dbraw/zinc/70/88/93/666708893.db2.gz WTMUOEFHXZFTFB-HOSILWTGSA-N 1 0 352.460 0.193 10 30 FCEERO N#C[C@@]12CN(C(=O)N[C@H]3CC[N@@H+]4CCCC[C@H]34)C[C@@H]1CS(=O)(=O)C2 ZINC000914219950 666726528 /nfs/dbraw/zinc/72/65/28/666726528.db2.gz FJSJYDNYZAIGMB-CTASWTNQSA-N 1 0 352.460 0.193 10 30 FCEERO C#CCNS(=O)(=O)c1ccc(C(=O)N(C)[C@@H]2CC[N@@H+](C3CC3)C2)cc1 ZINC000732165979 666859715 /nfs/dbraw/zinc/85/97/15/666859715.db2.gz KSUPKROIGBGMOQ-MRXNPFEDSA-N 1 0 361.467 0.907 10 30 FCEERO C[NH+](C)C[C@@]1(O)CCCN(S(=O)(=O)Cc2cc(C#N)ccc2F)C1 ZINC000918957194 667144059 /nfs/dbraw/zinc/14/40/59/667144059.db2.gz UENQSJRYYVUULR-INIZCTEOSA-N 1 0 355.435 0.916 10 30 FCEERO C[NH+](C)C[C@]1(O)CCCN(S(=O)(=O)Cc2ccc(CC#N)cc2)C1 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N#CCSCC(=O)N1CC[C@H]2CN(C(=O)[C@@]34CC[N@H+](C3)CCC4)C[C@H]21 ZINC001489206412 1208669686 /nfs/dbraw/zinc/66/96/86/1208669686.db2.gz JVHURXITLXWLNZ-DAYGRLMNSA-N 1 0 362.499 0.788 10 30 FCEERO C#CCNC(=O)[C@H](C)[N@@H+]1CC[C@@H]2CN(C(=O)c3cncnc3CC)C[C@@H]2C1 ZINC001489207799 1208672139 /nfs/dbraw/zinc/67/21/39/1208672139.db2.gz IMXGUOZEWYXRDK-XHSDSOJGSA-N 1 0 369.469 0.571 10 30 FCEERO C#CCNC(=O)[C@@H](C)[N@@H+]1CC[C@@H]2CN(C(=O)c3ccnc(C)n3)C[C@@H]2C1 ZINC001489208392 1208672891 /nfs/dbraw/zinc/67/28/91/1208672891.db2.gz UEPFWCVZJAIQMW-BMFZPTHFSA-N 1 0 355.442 0.317 10 30 FCEERO C[NH+](C)CC1(C(=O)N2C[C@@H]3CCN(C(=O)c4ccc(C#N)[nH]4)[C@@H]3C2)CC1 ZINC001489225001 1208708611 /nfs/dbraw/zinc/70/86/11/1208708611.db2.gz PQBGSOPROFCLGF-XJKSGUPXSA-N 1 0 355.442 0.901 10 30 FCEERO N#CCNC(=O)C[NH2+][C@@H]1CCCCCN(C(=O)[C@]23CCC[C@H]2OCC3)C1 ZINC001489234264 1208711161 /nfs/dbraw/zinc/71/11/61/1208711161.db2.gz PZXHRGGJMUMRAB-MDZRGWNJSA-N 1 0 362.474 0.946 10 30 FCEERO 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CC#CCCCC(=O)N1C[C@@H](NC(=O)[C@H]2C[NH+]3CCC2CC3)[C@H](OC)C1 ZINC001489524432 1208879627 /nfs/dbraw/zinc/87/96/27/1208879627.db2.gz VUHAMFLACOFNCJ-RCCFBDPRSA-N 1 0 361.486 0.864 10 30 FCEERO C#Cc1ccccc1CC(=O)N1C[C@@H](NC(=O)C[N@@H+](C)CCC)[C@@H](O)C1 ZINC001489608282 1208965682 /nfs/dbraw/zinc/96/56/82/1208965682.db2.gz AAGWYCGHPKTBQW-MSOLQXFVSA-N 1 0 357.454 0.240 10 30 FCEERO C[NH+](C)CCn1cc(C(=O)NC[C@H]2CC[C@@H](NC(=O)C#CC3CC3)C2)cn1 ZINC001489881065 1209100127 /nfs/dbraw/zinc/10/01/27/1209100127.db2.gz RUZQAOHGEHMCDW-FUHWJXTLSA-N 1 0 371.485 0.873 10 30 FCEERO C=CCOCC(=O)N1CC[C@@H]2CN(C(=O)[C@H]3C[NH+]4CCC3CC4)C[C@@H]2C1 ZINC001490040364 1209222344 /nfs/dbraw/zinc/22/23/44/1209222344.db2.gz BMUYBMMGLLRLBZ-SQNIBIBYSA-N 1 0 361.486 0.838 10 30 FCEERO C=CCOCC(=O)N1CCC(N(CCO)C(=O)[C@@H]2CC[N@H+](C)[C@@H]2C)CC1 ZINC001490151697 1209265512 /nfs/dbraw/zinc/26/55/12/1209265512.db2.gz ICDMTFILRXKOLQ-NVXWUHKLSA-N 1 0 367.490 0.341 10 30 FCEERO C#CC[NH+]1CCC(C(=O)N2C[C@@H](CNC(=O)C[C@@H](C)OC)[C@H](C)C2)CC1 ZINC001490272711 1209291596 /nfs/dbraw/zinc/29/15/96/1209291596.db2.gz IJWLYIQOVWWJQO-JFIYKMOQSA-N 1 0 363.502 0.967 10 30 FCEERO C=C(C)CC[NH+]1CCN(CCNC(=O)[C@@H]2OC[C@@H]3COCC[C@H]23)CC1 ZINC001490499411 1209361987 /nfs/dbraw/zinc/36/19/87/1209361987.db2.gz JCHDQJIZUSOGGT-OKZBNKHCSA-N 1 0 351.491 0.738 10 30 FCEERO C#CC[NH+]1CCC(C(=O)N2[C@@H]3CC[C@H]2[C@@H](NC(=O)[C@@H](C)NC(C)=O)C3)CC1 ZINC001490556556 1209373010 /nfs/dbraw/zinc/37/30/10/1209373010.db2.gz MFIBMJIRBBVAFV-ZSGPHXLJSA-N 1 0 374.485 0.104 10 30 FCEERO C#CCOc1ccc(NC(=O)C(=O)N2CCC([N@@H+]3CC[C@@H](O)C3)CC2)cc1 ZINC000850705406 1209485010 /nfs/dbraw/zinc/48/50/10/1209485010.db2.gz QQYHGYFHZAQMDI-QGZVFWFLSA-N 1 0 371.437 0.695 10 30 FCEERO C#CC[N@H+]1CCC[C@H]1COC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1cccnc1 ZINC000850826288 1209491108 /nfs/dbraw/zinc/49/11/08/1209491108.db2.gz LNEUHDLRBCZUPP-JQHSSLGASA-N 1 0 357.410 0.621 10 30 FCEERO COc1cccc(CC(=O)N2CCN(C(=O)C#CC3CC[NH2+]CC3)CC2)c1 ZINC000852821970 1209566115 /nfs/dbraw/zinc/56/61/15/1209566115.db2.gz FBNLNMASOIJTEP-UHFFFAOYSA-N 1 0 369.465 0.912 10 30 FCEERO CN1CCN(C(=O)Cc2ccc(NC(=O)C#CC3CC[NH2+]CC3)cc2)CC1 ZINC000852861916 1209568571 /nfs/dbraw/zinc/56/85/71/1209568571.db2.gz MTGZLNHCGDCDRV-UHFFFAOYSA-N 1 0 368.481 0.945 10 30 FCEERO COc1ccc(N2CCN(CCNC(=O)C#CC3CC[NH2+]CC3)CC2)cc1 ZINC000852872150 1209570008 /nfs/dbraw/zinc/57/00/08/1209570008.db2.gz BSOJHRNJCILFEK-UHFFFAOYSA-N 1 0 370.497 0.936 10 30 FCEERO C#C[C@H](NC(=O)[C@@H]1CC(=O)N(C[C@H]2CCC[N@H+]2CC)C1)C1CCOCC1 ZINC000856108125 1209695538 /nfs/dbraw/zinc/69/55/38/1209695538.db2.gz BSTYPMDCUSGTBE-KURKYZTESA-N 1 0 361.486 0.864 10 30 FCEERO C#CCC[NH+]1CCC(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(C)=O)CC1 ZINC000859525171 1209824143 /nfs/dbraw/zinc/82/41/43/1209824143.db2.gz QWRSXNULFGRURL-UHFFFAOYSA-N 1 0 364.490 0.400 10 30 FCEERO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)COC(=O)Cc2ccc(C#N)nc2)C1 ZINC000860249263 1209843313 /nfs/dbraw/zinc/84/33/13/1209843313.db2.gz ZKWADBXDMMKBHQ-QGZVFWFLSA-N 1 0 374.441 0.512 10 30 FCEERO C#CC[NH+]1CCC(C(=O)N[C@H]2CCN(c3ccc4nncn4n3)C2)CC1 ZINC000862787349 1209923961 /nfs/dbraw/zinc/92/39/61/1209923961.db2.gz NGJMYLLYJFFMPY-HNNXBMFYSA-N 1 0 353.430 0.164 10 30 FCEERO C=CCN1CC[C@@H](N(C)C(=O)C(=O)N2CC[C@](C[NH3+])(C(C)(C)C)C2)C1=O ZINC000868381521 1210057790 /nfs/dbraw/zinc/05/77/90/1210057790.db2.gz UEXJDVDOOMANAY-AUUYWEPGSA-N 1 0 364.490 0.455 10 30 FCEERO COc1cc(C(=O)N2CCC(N3C(=O)O[C@H]4C[NH2+]C[C@H]43)CC2)ccc1C#N ZINC000872253993 1210181653 /nfs/dbraw/zinc/18/16/53/1210181653.db2.gz OFSMPTJSVDWACM-WBVHZDCISA-N 1 0 370.409 0.964 10 30 FCEERO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2cccc(-n3nccn3)c2)CC1 ZINC000873733945 1210253892 /nfs/dbraw/zinc/25/38/92/1210253892.db2.gz FOLJOXOXWUPIKA-UHFFFAOYSA-N 1 0 354.414 0.972 10 30 FCEERO C#CCC1(O)CC[NH+]([C@@H](C)C(=O)N2CCN(c3ccccn3)CC2)CC1 ZINC000880480923 1210538017 /nfs/dbraw/zinc/53/80/17/1210538017.db2.gz CJCRGTRQOANHFA-KRWDZBQOSA-N 1 0 356.470 0.969 10 30 FCEERO C=CCc1ccc(OC[C@H](O)C[N@H+]2CC[C@@](O)(C(=O)OC)C2)c(OC)c1 ZINC000880559474 1210547077 /nfs/dbraw/zinc/54/70/77/1210547077.db2.gz NVKWGUWGSLLWKL-BEFAXECRSA-N 1 0 365.426 0.773 10 30 FCEERO C=CCc1ccc(OC[C@@H](O)C[N@H+]2CC[C@](O)(C(=O)OC)C2)c(OC)c1 ZINC000880559476 1210547284 /nfs/dbraw/zinc/54/72/84/1210547284.db2.gz NVKWGUWGSLLWKL-HNAYVOBHSA-N 1 0 365.426 0.773 10 30 FCEERO C#CCNC(=O)C[NH+]1CCC2(CCN(C(=O)[C@]34C[C@H]3COC4)CC2)CC1 ZINC001274885923 1211137362 /nfs/dbraw/zinc/13/73/62/1211137362.db2.gz UDHXEDGLYLNMCN-JXFKEZNVSA-N 1 0 359.470 0.477 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)NC1(CO)CCN([C@@H](C)C(=O)NC2CC2)CC1 ZINC001274930263 1211147443 /nfs/dbraw/zinc/14/74/43/1211147443.db2.gz XUCQUDGRCXVGCU-IMJJTQAJSA-N 1 0 365.474 0.188 10 30 FCEERO C=CCNC(=O)[C@H](C)[N@H+](CC)CC1CCN(C(=O)[C@H]2C[C@H]2C(N)=O)CC1 ZINC001274955431 1211153613 /nfs/dbraw/zinc/15/36/13/1211153613.db2.gz LEXVCGJPHGZGSI-IMJJTQAJSA-N 1 0 364.490 0.359 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)NC1(C[NH2+][C@@H]2CCC(=O)NC2=O)CCCCC1 ZINC001276226820 1211384587 /nfs/dbraw/zinc/38/45/87/1211384587.db2.gz PPSCSTHVXNSFRO-KFWWJZLASA-N 1 0 363.458 0.791 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)N(C)CCC[NH2+]CCN1C(=O)NC(C)(C)C1=O ZINC001276231836 1211386708 /nfs/dbraw/zinc/38/67/08/1211386708.db2.gz FQKUDTXWCOGDIU-KGLIPLIRSA-N 1 0 366.462 0.346 10 30 FCEERO C#CC[NH+]1CCC(NC(=O)NCCN2Cc3ccccc3OCC2=O)CC1 ZINC000924525692 1211472888 /nfs/dbraw/zinc/47/28/88/1211472888.db2.gz OZIRAYKPDSXEMV-UHFFFAOYSA-N 1 0 370.453 0.804 10 30 FCEERO N#Cc1ccc(NC(=O)C(=O)NCCCCCN2CC[NH2+]CC2)cc1F ZINC000927870874 1211588002 /nfs/dbraw/zinc/58/80/02/1211588002.db2.gz JXUOJQPORDYGIL-UHFFFAOYSA-N 1 0 361.421 0.828 10 30 FCEERO C#CC[NH+]1CCC(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)CC1 ZINC000928660401 1211609209 /nfs/dbraw/zinc/60/92/09/1211609209.db2.gz CPZUPNXZKCNUSF-AUUYWEPGSA-N 1 0 360.458 0.701 10 30 FCEERO Cc1ccc(CNC(=O)C(=O)NCCCC[NH+]2CCOCC2)cc1C#N ZINC000929427647 1211638432 /nfs/dbraw/zinc/63/84/32/1211638432.db2.gz LGUJDZNQXILHBP-UHFFFAOYSA-N 1 0 358.442 0.712 10 30 FCEERO Cc1ccc(CNC(=O)C(=O)NC[C@@H]2C[N@@H+]3CCC[C@@H]3CO2)cc1C#N ZINC000929879391 1211667576 /nfs/dbraw/zinc/66/75/76/1211667576.db2.gz ABXVTJMOGQLCDG-IAGOWNOFSA-N 1 0 356.426 0.462 10 30 FCEERO N#Cc1ccc(CNC(=O)C(=O)NC[C@H]2CC[N@@H+]2C2CCOCC2)c(F)c1 ZINC000929927451 1211672213 /nfs/dbraw/zinc/67/22/13/1211672213.db2.gz UYDDABGNCOYWEK-MRXNPFEDSA-N 1 0 374.416 0.683 10 30 FCEERO C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)NC[C@H]1CC[N@@H+]1C1CCOCC1 ZINC000930769042 1211720806 /nfs/dbraw/zinc/72/08/06/1211720806.db2.gz MPFNWTHDFQHKLK-OIISXLGYSA-N 1 0 365.474 0.453 10 30 FCEERO CN1CCN(C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC[N@H+](C)CC1 ZINC000930851829 1211725282 /nfs/dbraw/zinc/72/52/82/1211725282.db2.gz BEJBUSMEYSSBEG-UHFFFAOYSA-N 1 0 368.445 0.850 10 30 FCEERO C#CCN(C(=O)C(=O)NCc1noc2ccccc12)C1CC[NH+](C)CC1 ZINC000930955778 1211731225 /nfs/dbraw/zinc/73/12/25/1211731225.db2.gz LPFGFCWEQRRKOI-UHFFFAOYSA-N 1 0 354.410 1.000 10 30 FCEERO N#CC1(CNC(=O)C(=O)NC[C@@H]2CC[N@@H+]2C2CCOCC2)CCCCC1 ZINC000931011391 1211734360 /nfs/dbraw/zinc/73/43/60/1211734360.db2.gz WIHXOOLYEXTHBN-INIZCTEOSA-N 1 0 362.474 0.946 10 30 FCEERO N#CC1(CNC(=O)C(=O)N2CC[C@@H]3[C@H]2CCC[N@H+]3CCO)CCCCC1 ZINC000931013384 1211734701 /nfs/dbraw/zinc/73/47/01/1211734701.db2.gz RZRGDNYAZSNUGP-HZPDHXFCSA-N 1 0 362.474 0.634 10 30 FCEERO C#CC1(O)CC[NH+](CC(=O)N2CCC(C(=O)NCCC(C)C)CC2)CC1 ZINC000931145350 1211741869 /nfs/dbraw/zinc/74/18/69/1211741869.db2.gz IFZNDZKYRUFCHR-UHFFFAOYSA-N 1 0 363.502 0.847 10 30 FCEERO C#CCN1CCN(C(=O)C[NH2+]C2(c3ccc4c(c3)OCCO4)CC2)CC1 ZINC000934000142 1211854763 /nfs/dbraw/zinc/85/47/63/1211854763.db2.gz KQZIFSTUGKTKLF-UHFFFAOYSA-N 1 0 355.438 0.814 10 30 FCEERO C#CCNC(=O)[C@@H](C)[N@@H+]1CCCC2(CN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)C2)C1 ZINC001276870635 1225688304 /nfs/dbraw/zinc/68/83/04/1225688304.db2.gz UXYPSPHLXUBZRH-ZXXIGWHRSA-N 1 0 371.481 0.472 10 30 FCEERO C[N@@H+]1CCC[C@](O)(CC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)C1 ZINC000900961790 1218063272 /nfs/dbraw/zinc/06/32/72/1218063272.db2.gz ZWPLILFGQFGBGZ-KDOFPFPSSA-N 1 0 366.462 0.805 10 30 FCEERO CC1(C)CN(C(=O)C(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)C[C@@H]1[NH3+] ZINC000903743171 1218513685 /nfs/dbraw/zinc/51/36/85/1218513685.db2.gz RNDJBAIIMNEPRN-IRXDYDNUSA-N 1 0 369.469 0.419 10 30 FCEERO C[NH2+]C[C@@H]1CCCCN1C(=O)C(=O)N1CC[C@H](Oc2ccc(C#N)cn2)C1 ZINC000903784605 1218525780 /nfs/dbraw/zinc/52/57/80/1218525780.db2.gz BFYNZSVGOPFQAO-HOTGVXAUSA-N 1 0 371.441 0.533 10 30 FCEERO C[NH2+]CCN(C(=O)C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1)C(C)C ZINC000903811453 1218543335 /nfs/dbraw/zinc/54/33/35/1218543335.db2.gz JALLLWTVCRSEDW-SFHVURJKSA-N 1 0 371.485 0.679 10 30 FCEERO N#Cc1ccc(CNC(=O)C(=O)NC[C@H]2C[N@@H+]3CCC[C@@H]3CO2)c(F)c1 ZINC000804053996 1219107469 /nfs/dbraw/zinc/10/74/69/1219107469.db2.gz NSOHGWVUUUWXQY-CABCVRRESA-N 1 0 360.389 0.293 10 30 FCEERO 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ZINC000451663826 489515431 /nfs/dbraw/zinc/51/54/31/489515431.db2.gz BDMLRHLEBNRPPR-HNNXBMFYSA-N 1 0 355.435 0.964 10 30 FCEERO CCC[NH2+]CCNC(=O)C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1 ZINC000415516704 489526594 /nfs/dbraw/zinc/52/65/94/489526594.db2.gz GUKNSVKDRIDFJM-UHFFFAOYSA-N 1 0 374.832 1.452 10 30 FCEERO COc1cc(CNC(=O)N2CCC[C@@H](C(=O)NCC[NH3+])C2)ccc1C#N ZINC000418193284 489684030 /nfs/dbraw/zinc/68/40/30/489684030.db2.gz BUHVVEJSDNWDCM-OAHLLOKOSA-N 1 0 359.430 0.563 10 30 FCEERO Cc1ncc(S(=O)(=O)NCCCC[N@@H+]2CCC[C@@H]2CO)cc1C#N ZINC000489441107 489710975 /nfs/dbraw/zinc/71/09/75/489710975.db2.gz DEMJYSVZRKSQAO-OAHLLOKOSA-N 1 0 352.460 0.777 10 30 FCEERO C[C@H](NS(C)(=O)=O)C(=O)NC1(C#N)CC[NH+](Cc2ccccc2)CC1 ZINC000376180851 489731177 /nfs/dbraw/zinc/73/11/77/489731177.db2.gz JAWXMCKPXYTTQG-AWEZNQCLSA-N 1 0 364.471 0.599 10 30 FCEERO C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)C(=O)N1CCN(c2ccc(C#N)cc2F)CC1 ZINC000420130335 489924056 /nfs/dbraw/zinc/92/40/56/489924056.db2.gz REIWYYVPPYFYEO-CJNGLKHVSA-N 1 0 373.432 0.460 10 30 FCEERO C[C@@H]1CC[NH2+]C[C@H]1NC(=O)C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 ZINC000420139904 489927351 /nfs/dbraw/zinc/92/73/51/489927351.db2.gz IJRJVOBKWUNFOL-BPQIPLTHSA-N 1 0 369.469 0.337 10 30 FCEERO C[NH+](C)[C@@H]1CCOc2c(NC(=O)C(=O)N3CCO[C@@H](C#N)C3)cccc21 ZINC000434574413 489935296 /nfs/dbraw/zinc/93/52/96/489935296.db2.gz IYUFQYSKDZSRSV-SWLSCSKDSA-N 1 0 358.398 0.761 10 30 FCEERO C=CC[NH+](CC=C)[C@H](CNC(=O)C(=O)N1CC[C@H](C(=O)NC)C1)C(C)C ZINC000421743900 490104147 /nfs/dbraw/zinc/10/41/47/490104147.db2.gz XUIJEFVWYGYHNO-JKSUJKDBSA-N 1 0 364.490 0.396 10 30 FCEERO Cc1nc(C#N)c(N2CCN(C(=O)CN(C)[C@H]3CC[N@@H+](C4CC4)C3)CC2)o1 ZINC000532983047 490149190 /nfs/dbraw/zinc/14/91/90/490149190.db2.gz WPNDMLYUSXLFBP-INIZCTEOSA-N 1 0 372.473 0.672 10 30 FCEERO COCC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(C#N)cc1OC ZINC000546710720 490235929 /nfs/dbraw/zinc/23/59/29/490235929.db2.gz BHWOITKPVLOAGQ-AWEZNQCLSA-N 1 0 360.414 0.732 10 30 FCEERO CC(C)[NH+]1CCC(N2CCN(C(=O)[C@@H](C)n3cnc(C#N)n3)CC2)CC1 ZINC000546975280 490265072 /nfs/dbraw/zinc/26/50/72/490265072.db2.gz FEVWVYNTXIRMES-OAHLLOKOSA-N 1 0 359.478 0.728 10 30 FCEERO C[N@@H+]1CCCC[C@@H]1CN1CCN(C(=O)C(=O)NCC(C)(C)CC#N)CC1 ZINC000422473659 490342724 /nfs/dbraw/zinc/34/27/24/490342724.db2.gz BZRJWMKJNVZNLQ-MRXNPFEDSA-N 1 0 363.506 0.671 10 30 FCEERO C=CCNC(=O)CN1CCN(C(=O)NC[C@@H]2CC[N@@H+](CCC)C2)CC1 ZINC000522317687 490370110 /nfs/dbraw/zinc/37/01/10/490370110.db2.gz YHUWBGHJWCYPKQ-INIZCTEOSA-N 1 0 351.495 0.348 10 30 FCEERO CCOC(=O)[C@H]1C[N@H+](C[C@H](O)COc2ccc(C#N)cc2)CC12COC2 ZINC000451124758 490516637 /nfs/dbraw/zinc/51/66/37/490516637.db2.gz JHQCDOANNVKRAE-DOTOQJQBSA-N 1 0 360.410 0.809 10 30 FCEERO C[C@@H]1CCN(C(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)C[C@H]1C[NH3+] ZINC000423040515 490528934 /nfs/dbraw/zinc/52/89/34/490528934.db2.gz UKLWWYLRDMCPSF-GDBMZVCRSA-N 1 0 370.457 0.045 10 30 FCEERO C=CCN1CC[C@@H](N(C)C(=O)C(=O)NC2CC([NH+]3CCCCC3)C2)C1=O ZINC000511966973 490644569 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CNC(=O)CC1CCN(CC#CC[NH+]2CCC(CC(=O)NC)CC2)CC1 ZINC000560159475 491521270 /nfs/dbraw/zinc/52/12/70/491521270.db2.gz PCIBJWOTMULHAG-UHFFFAOYSA-N 1 0 362.518 0.686 10 30 FCEERO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N(C)Cc2cnc(N(C)C)nc2)CC1 ZINC000561452881 491609895 /nfs/dbraw/zinc/60/98/95/491609895.db2.gz PCWNMONMUGAJDP-UHFFFAOYSA-N 1 0 374.489 0.658 10 30 FCEERO C=CCNC(=O)CN1CCN(C(=O)NC[C@H](C)C[NH+]2CCCC2)CC1 ZINC000561602797 491620815 /nfs/dbraw/zinc/62/08/15/491620815.db2.gz ZJNRHFJIYVCJMG-INIZCTEOSA-N 1 0 351.495 0.348 10 30 FCEERO CC[NH+](CC)[C@H](C)CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1 ZINC000578700796 491682664 /nfs/dbraw/zinc/68/26/64/491682664.db2.gz HBELYNLPKNFEGC-OAHLLOKOSA-N 1 0 372.473 0.448 10 30 FCEERO C[N@@H+]1CCC[C@H](NC(=O)C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)C1 ZINC000587659437 491735670 /nfs/dbraw/zinc/73/56/70/491735670.db2.gz NWKSCVQCFFHBNO-INIZCTEOSA-N 1 0 370.457 0.249 10 30 FCEERO COc1cc(C[NH2+][C@@H]2CCCN(S(=O)(=O)N(C)C)C2)ccc1C#N ZINC000588928815 491751783 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1.504 10 30 FCEERO N#CC1(C[C@@H](O)C[NH2+]CCNS(=O)(=O)c2cccs2)CCOCC1 ZINC000600728315 491879262 /nfs/dbraw/zinc/87/92/62/491879262.db2.gz OVQWXMHLKIWZKV-CYBMUJFWSA-N 1 0 373.500 0.687 10 30 FCEERO N#CC1(C[C@@H](O)C[NH2+]CCN2C[C@@H]3CCCCN3C2=O)CCOCC1 ZINC000600747502 491880038 /nfs/dbraw/zinc/88/00/38/491880038.db2.gz XTUYQHGVJJSJFE-JKSUJKDBSA-N 1 0 350.463 0.937 10 30 FCEERO N#CC1(C[C@H](O)C[NH2+]C[C@@H]2CN(Cc3ccncc3)CCO2)CCOCC1 ZINC000600756286 491880535 /nfs/dbraw/zinc/88/05/35/491880535.db2.gz GNFKRJAGNJAGSD-RBUKOAKNSA-N 1 0 374.485 0.943 10 30 FCEERO CN(CCOCC[NH3+])C(=O)C(=O)N1CCC(Oc2ccc(C#N)cc2)CC1 ZINC000600798831 491882896 /nfs/dbraw/zinc/88/28/96/491882896.db2.gz WWICHHFHXJCKAU-UHFFFAOYSA-N 1 0 374.441 0.362 10 30 FCEERO COc1c[nH+]ccc1N1CCN(C(=O)C(=O)N2CC[C@@](C)(C#N)C2)CC1 ZINC000595161979 491892956 /nfs/dbraw/zinc/89/29/56/491892956.db2.gz CYZRPAIBHNFYBK-SFHVURJKSA-N 1 0 357.414 0.501 10 30 FCEERO Cc1cccc(NC(=O)C(=O)N2CCC([N@@H+]3CC[C@@H](O)C3)CC2)c1C#N ZINC000595212983 491901958 /nfs/dbraw/zinc/90/19/58/491901958.db2.gz BHGDCWWFPUMVHW-OAHLLOKOSA-N 1 0 356.426 0.863 10 30 FCEERO Cc1cc(NC(=O)C(=O)N2CCO[C@@H](CCC[NH+](C)C)C2)ncc1C#N ZINC000595236932 491904703 /nfs/dbraw/zinc/90/47/03/491904703.db2.gz SFPVXDQNQAATCP-HNNXBMFYSA-N 1 0 359.430 0.769 10 30 FCEERO CC(C)[C@H]([NH3+])CCNC(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1 ZINC000595243932 491907439 /nfs/dbraw/zinc/90/74/39/491907439.db2.gz ZWMXUHZVRPPNAQ-OAHLLOKOSA-N 1 0 369.429 0.626 10 30 FCEERO N#CCCN1CCN(C(=O)C(=O)N2CCC[C@@H](C3CC[NH2+]CC3)C2)CC1 ZINC000601589904 491937557 /nfs/dbraw/zinc/93/75/57/491937557.db2.gz AZJFDFRLLPXEDL-QGZVFWFLSA-N 1 0 361.490 0.282 10 30 FCEERO C=C(C)C[C@H](NC(=O)[C@H]1CC(=O)N(C[C@H]2CCC[N@H+]2CC)C1)C(=O)OC ZINC000601784957 491947727 /nfs/dbraw/zinc/94/77/27/491947727.db2.gz IVKAAVDONSCNOA-XHSDSOJGSA-N 1 0 365.474 0.943 10 30 FCEERO C[C@H](NC(=O)C[NH2+]C1(c2cccc(C#N)c2)CCOCC1)C(=O)N(C)C ZINC000595771684 491952961 /nfs/dbraw/zinc/95/29/61/491952961.db2.gz BNLWYNSCYZFXPE-AWEZNQCLSA-N 1 0 358.442 0.746 10 30 FCEERO C[C@]1(C#N)CC[N@H+](CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1 ZINC000595841163 491956283 /nfs/dbraw/zinc/95/62/83/491956283.db2.gz RXJFTUXZIGROTO-QGZVFWFLSA-N 1 0 364.471 0.618 10 30 FCEERO C[C@@H](NC(=O)C(=O)N1CCC([N@@H+]2CC[C@@H](O)C2)CC1)c1ccc(C#N)cc1 ZINC000597185804 492021516 /nfs/dbraw/zinc/02/15/16/492021516.db2.gz XIBPBZHJVJAZSG-RDTXWAMCSA-N 1 0 370.453 0.793 10 30 FCEERO COCC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)NCC1(C#N)CCCCC1 ZINC000597249246 492024595 /nfs/dbraw/zinc/02/45/95/492024595.db2.gz ONORBVOOORROQY-HNNXBMFYSA-N 1 0 350.463 0.804 10 30 FCEERO C=C(C)C[C@@H](NC(C)=O)C(=O)NC1CC[NH+](CC(=O)N(CC)CC)CC1 ZINC000614748233 492052418 /nfs/dbraw/zinc/05/24/18/492052418.db2.gz VEQKELIGXYECQB-QGZVFWFLSA-N 1 0 366.506 0.906 10 30 FCEERO CC[C@@H]1CN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)C[C@H](C)[NH2+]1 ZINC000598531246 492103314 /nfs/dbraw/zinc/10/33/14/492103314.db2.gz GOOKORJCQFSGQL-GZBFAFLISA-N 1 0 364.471 0.824 10 30 FCEERO C[C@@H]1CC[C@H](NC(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)C[NH2+]1 ZINC000599895169 492214927 /nfs/dbraw/zinc/21/49/27/492214927.db2.gz CSITXWCDZKEJHC-NEPJUHHUSA-N 1 0 370.388 1.078 10 30 FCEERO C[C@H]1CC[C@H](NC(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)C[NH2+]1 ZINC000599894999 492214929 /nfs/dbraw/zinc/21/49/29/492214929.db2.gz AYWAUQGTTZSRCA-AAEUAGOBSA-N 1 0 353.386 0.334 10 30 FCEERO COCCOc1ccc(C#N)cc1NC(=O)C(=O)N[C@@H]1CC[C@H](C)[NH2+]C1 ZINC000599896291 492215293 /nfs/dbraw/zinc/21/52/93/492215293.db2.gz PEMGHEYZHFFVRH-GXTWGEPZSA-N 1 0 360.414 0.779 10 30 FCEERO COCCOc1ccc(C#N)cc1NC(=O)C(=O)N[C@H]1CC[C@@H](C)[NH2+]C1 ZINC000599896293 492215419 /nfs/dbraw/zinc/21/54/19/492215419.db2.gz PEMGHEYZHFFVRH-OCCSQVGLSA-N 1 0 360.414 0.779 10 30 FCEERO C[C@H]1CC[C@H](NC(=O)C(=O)N2CCN(c3ccsc3C#N)CC2)C[NH2+]1 ZINC000599961744 492223395 /nfs/dbraw/zinc/22/33/95/492223395.db2.gz FOVUPAAVIHIUFP-STQMWFEESA-N 1 0 361.471 0.525 10 30 FCEERO C[C@@H]1CC[C@@H](NC(=O)C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C[NH2+]1 ZINC000599963176 492223796 /nfs/dbraw/zinc/22/37/96/492223796.db2.gz YPZBEPLLQFNQDN-CRAIPNDOSA-N 1 0 369.469 0.459 10 30 FCEERO C[NH+](C)C[C@]1(O)CCCN(C(=O)c2ccc(-n3ncc(C#N)c3N)cc2)C1 ZINC000619253655 492256192 /nfs/dbraw/zinc/25/61/92/492256192.db2.gz BMOMMYCQKAXTCD-LJQANCHMSA-N 1 0 368.441 0.855 10 30 FCEERO C=CCCOCCNC(=O)C(=O)N1CCC(C)([NH+]2CCOCC2)CC1 ZINC000636826366 492703979 /nfs/dbraw/zinc/70/39/79/492703979.db2.gz KRHMCELFFSNGOL-UHFFFAOYSA-N 1 0 353.463 0.409 10 30 FCEERO C=C(C)C[C@@H]1NC(=O)N(CC2(N3CCOCC3)CC[NH+](C)CC2)C1=O ZINC000630985241 492792876 /nfs/dbraw/zinc/79/28/76/492792876.db2.gz JLPDWHRKYKONFH-HNNXBMFYSA-N 1 0 350.463 0.670 10 30 FCEERO C=CC(C)(C)CCNC(=O)C(=O)N1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC000625569635 492823682 /nfs/dbraw/zinc/82/36/82/492823682.db2.gz DZJZDVOCBVTJGX-HNNXBMFYSA-N 1 0 364.490 0.470 10 30 FCEERO C=CCOCCCNC(=O)C(=O)N1CCC[C@H]([C@H]2C[C@H]([NH3+])CCO2)C1 ZINC000659735429 493278616 /nfs/dbraw/zinc/27/86/16/493278616.db2.gz KCGNYVJKIXNIJV-ARFHVFGLSA-N 1 0 353.463 0.440 10 30 FCEERO C=CCOCCCNC(=O)C(=O)N1CCC([C@@H]2C[C@@H]([NH3+])CCO2)CC1 ZINC000659737942 493279878 /nfs/dbraw/zinc/27/98/78/493279878.db2.gz ZSURNFIBFSTKCF-HOTGVXAUSA-N 1 0 353.463 0.440 10 30 FCEERO C=CC[NH+]1CCC(NC(=O)C(=O)NCc2nccc(OC)c2F)CC1 ZINC000668835669 493418525 /nfs/dbraw/zinc/41/85/25/493418525.db2.gz GVRQCLZFCHPQOT-UHFFFAOYSA-N 1 0 350.394 0.612 10 30 FCEERO C=C(C)C[NH+]1CCC(NC(=O)C(=O)NC[C@@H](OC)[C@H]2CCOC2)CC1 ZINC000668843406 493419624 /nfs/dbraw/zinc/41/96/24/493419624.db2.gz QJPLXGKZQQLBMD-GOEBONIOSA-N 1 0 353.463 0.311 10 30 FCEERO C=CCOCCCNC(=O)C(=O)NC1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000669037070 493455851 /nfs/dbraw/zinc/45/58/51/493455851.db2.gz ZNQWFJMRECUGGD-HNNXBMFYSA-N 1 0 353.463 0.312 10 30 FCEERO C=CCn1c(-c2cn(C)nn2)nnc1N1CC[N@H+](C2CCOCC2)C[C@H]1C ZINC000669035478 493455971 /nfs/dbraw/zinc/45/59/71/493455971.db2.gz FARDTWJSWYNWQH-CQSZACIVSA-N 1 0 372.477 0.949 10 30 FCEERO C=CCNC(=O)CN1CCN(C(=O)N[C@@H]2CC[N@@H+](C(C)(C)C)C2)CC1 ZINC000665555704 493722527 /nfs/dbraw/zinc/72/25/27/493722527.db2.gz KFUHZBKBRALQBV-OAHLLOKOSA-N 1 0 351.495 0.489 10 30 FCEERO C[C@@H]1CN(C(=[NH2+])NCc2nn(C)cc2I)CCO1 ZINC000263081279 534271618 /nfs/dbraw/zinc/27/16/18/534271618.db2.gz HTPUUAMPMLZCQM-MRVPVSSYSA-N 1 0 363.203 0.560 10 30 FCEERO C[C@@H]1CN(C(=[NH2+])NCCN(C)S(=O)(=O)c2ccc(F)cc2)CCO1 ZINC000262788122 534271168 /nfs/dbraw/zinc/27/11/68/534271168.db2.gz KBQZTAKPUDOFDG-GFCCVEGCSA-N 1 0 358.439 0.482 10 30 FCEERO C[C@@H]1CN(C(=[NH2+])NCC2CCN(S(=O)(=O)C(F)F)CC2)CCO1 ZINC000262488210 534271219 /nfs/dbraw/zinc/27/12/19/534271219.db2.gz TZSZNEGUXXJMEX-SNVBAGLBSA-N 1 0 354.423 0.286 10 30 FCEERO C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCC([C@@H]2OCCC[C@@H]2[NH3+])CC1 ZINC000424548312 534584492 /nfs/dbraw/zinc/58/44/92/534584492.db2.gz PSKCXGGYLLRRQO-QAETUUGQSA-N 1 0 365.474 0.439 10 30 FCEERO C=C[C@@H]1OCC[C@H]1CNC(=O)NCC(=O)NCC[NH+]1CCCCCC1 ZINC000425537417 534591022 /nfs/dbraw/zinc/59/10/22/534591022.db2.gz HDEVQSDURDJFCT-HOTGVXAUSA-N 1 0 352.479 0.869 10 30 FCEERO O=S1(=O)CC[C@@H](CNC(=[NH+]CCN2CCOCC2)N2CCCCC2)C1 ZINC000262358851 534876364 /nfs/dbraw/zinc/87/63/64/534876364.db2.gz GLJJRSQSJGJRGV-INIZCTEOSA-N 1 0 372.535 0.185 10 30 FCEERO C[NH+]=C(NCC(=O)Nc1ccc(F)cc1)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261665538 526348356 /nfs/dbraw/zinc/34/83/56/526348356.db2.gz BILSGJBAYOBKJK-SFHVURJKSA-N 1 0 361.421 0.942 10 30 FCEERO C[NH+]=C(NCCNC(=O)c1cnccn1)N[C@H]1CCc2ccccc2C1 ZINC000262250022 526361436 /nfs/dbraw/zinc/36/14/36/526361436.db2.gz QIUUNQLUPDZNGU-INIZCTEOSA-N 1 0 352.442 0.929 10 30 FCEERO C[NH+]=C(NC[C@@H]1CCc2nnc(C)n2C1)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261816423 526371296 /nfs/dbraw/zinc/37/12/96/526371296.db2.gz TZTNIYZTKANUNB-KBXCAEBGSA-N 1 0 359.478 0.326 10 30 FCEERO C[NH+]=C(NC[C@@H]1CCc2nnc(C)n2C1)N1CCN(C(=O)C(C)C)CC1 ZINC000262749634 526371732 /nfs/dbraw/zinc/37/17/32/526371732.db2.gz BMAJZJXWOZLTRX-HNNXBMFYSA-N 1 0 361.494 0.525 10 30 FCEERO C[NH+]=C(NC[C@@]1(N(C)C)CCSC1)N1CCN(C(=O)C(C)C)CC1 ZINC000262778733 526375026 /nfs/dbraw/zinc/37/50/26/526375026.db2.gz KPKQLEQLCGYZRX-KRWDZBQOSA-N 1 0 355.552 0.799 10 30 FCEERO C[NH+]=C(NC[C@]1(O)CCc2ccccc21)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261722640 526379749 /nfs/dbraw/zinc/37/97/49/526379749.db2.gz INULAGMPIXMION-VQTJNVASSA-N 1 0 356.470 0.998 10 30 FCEERO CNC(=O)c1ccc(CNC(=[NH+]C)N2CCS(=O)(=O)C(C)(C)C2)cc1 ZINC000261981722 526381485 /nfs/dbraw/zinc/38/14/85/526381485.db2.gz PAHUQNPPGGRABR-UHFFFAOYSA-N 1 0 366.487 0.631 10 30 FCEERO C[NH+]=C(NCc1cccc(O)c1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262792753 526384113 /nfs/dbraw/zinc/38/41/13/526384113.db2.gz ORHJDTZKYTXCOZ-UHFFFAOYSA-N 1 0 356.430 0.384 10 30 FCEERO C[NH+]=C(NCc1cccnc1-n1ccnc1)N1CC[C@@H](N2CCOCC2)C1 ZINC000175522632 526384845 /nfs/dbraw/zinc/38/48/45/526384845.db2.gz ZMPJNXMIUMAOFB-QGZVFWFLSA-N 1 0 369.473 0.749 10 30 FCEERO C[NH+]=C(NCc1nccn1CC(F)(F)F)N1CC[C@@H](N2CCOCC2)C1 ZINC000262425713 526391635 /nfs/dbraw/zinc/39/16/35/526391635.db2.gz CLJYABMSOPTOBL-CYBMUJFWSA-N 1 0 374.411 0.927 10 30 FCEERO C[NH+]=C(N[C@@H]1C[C@@](C)(OC)C1(C)C)N1CCN(CCC(=O)N(C)C)CC1 ZINC000261981008 526395022 /nfs/dbraw/zinc/39/50/22/526395022.db2.gz OWWDCARZZKFBPU-DNVCBOLYSA-N 1 0 367.538 0.861 10 30 FCEERO C[NH+]=C(N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C)NC1CCN(C(=O)COC)CC1 ZINC000262363557 526396197 /nfs/dbraw/zinc/39/61/97/526396197.db2.gz HHKWUFHWQFGYMU-NUEKZKHPSA-N 1 0 352.479 0.602 10 30 FCEERO C[NH+]=C(NCc1nnc(C(C)C)s1)NC[C@H]1CCCN1S(C)(=O)=O ZINC000262769801 526415051 /nfs/dbraw/zinc/41/50/51/526415051.db2.gz HDHNGFGEEDBJLX-LLVKDONJSA-N 1 0 374.536 0.751 10 30 FCEERO C=CCNC(=O)c1ccc(NC(=O)C(=O)N2CC[NH+]3CCC2CC3)cc1 ZINC000189780971 526643797 /nfs/dbraw/zinc/64/37/97/526643797.db2.gz CCPJFZNAZMGYHZ-UHFFFAOYSA-N 1 0 356.426 0.848 10 30 FCEERO C=CCNC(=O)c1ccc(NC(=O)C(=O)N2CC[N@@H+]3CCC[C@H]3C2)cc1 ZINC000177688563 526644284 /nfs/dbraw/zinc/64/42/84/526644284.db2.gz QJDXHIQYSRGNCA-INIZCTEOSA-N 1 0 356.426 0.848 10 30 FCEERO C#CCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3CCC[N@H+]3C[C@@H]2C)cc1 ZINC000247013010 527049614 /nfs/dbraw/zinc/04/96/14/527049614.db2.gz FVRZNKGZANLJRB-HOCLYGCPSA-N 1 0 361.467 0.907 10 30 FCEERO CC(C)[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000262466261 527385021 /nfs/dbraw/zinc/38/50/21/527385021.db2.gz YHCOREHDZYVCHE-LSDHHAIUSA-N 1 0 367.519 0.998 10 30 FCEERO CCN(CCC#N)C(=O)CN1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000106120774 528359237 /nfs/dbraw/zinc/35/92/37/528359237.db2.gz WYBZEEHXZXHFII-GOSISDBHSA-N 1 0 365.522 0.475 10 30 FCEERO CC[NH+]=C(NCCc1ccco1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262643708 528808310 /nfs/dbraw/zinc/80/83/10/528808310.db2.gz HZMVQPIWWBGKGO-UHFFFAOYSA-N 1 0 358.446 0.704 10 30 FCEERO CC[NH+]=C(NCc1nnc2n1CCCC2)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261670528 528819823 /nfs/dbraw/zinc/81/98/23/528819823.db2.gz BZBQCKLPNJSUFD-GOSISDBHSA-N 1 0 359.478 0.682 10 30 FCEERO CC[NH+]=C(NCc1noc(C)n1)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261790612 528820270 /nfs/dbraw/zinc/82/02/70/528820270.db2.gz QHOMECNWWYGYIN-INIZCTEOSA-N 1 0 363.422 0.154 10 30 FCEERO CC(C)[N@@H+]1CCO[C@H](CN2CCN(S(=O)(=O)CCCCC#N)CC2)C1 ZINC000117372731 529055009 /nfs/dbraw/zinc/05/50/09/529055009.db2.gz BEVNWOGSRAOEJT-QGZVFWFLSA-N 1 0 372.535 0.737 10 30 FCEERO CC[N@@H+]1CCC[C@@H](NC(=O)NCCC(=O)N2CCN(C(C)=O)CC2)C1 ZINC000329361763 546553686 /nfs/dbraw/zinc/55/36/86/546553686.db2.gz HDICXHHPMKJVQY-OAHLLOKOSA-N 1 0 353.467 0.055 10 30 FCEERO C[C@@H]1CN(C(=O)NC2CC[NH+]([C@@H]3CCC[C@H]3O)CC2)CCS1(=O)=O ZINC000329798131 546565335 /nfs/dbraw/zinc/56/53/35/546565335.db2.gz HOZRSVNMZJBCME-BPLDGKMQSA-N 1 0 359.492 0.397 10 30 FCEERO C[NH+](C)CCN1CCN(S(=O)(=O)c2cccc(CC#N)c2)CC1=O ZINC000593626353 546722173 /nfs/dbraw/zinc/72/21/73/546722173.db2.gz ZNBCUTRFOOPJQA-UHFFFAOYSA-N 1 0 350.444 0.147 10 30 FCEERO N#CCCCC[C@@H]([NH3+])C(=O)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 ZINC000594436322 546787769 /nfs/dbraw/zinc/78/77/69/546787769.db2.gz GICPSXWRGINSTO-LSDHHAIUSA-N 1 0 372.491 0.051 10 30 FCEERO CNS(=O)(=O)c1ccc2c(c1)N(C(=O)[C@H]([NH3+])CCCCC#N)CC2 ZINC000594433099 546788167 /nfs/dbraw/zinc/78/81/67/546788167.db2.gz LLBBHUKXJGEENO-CQSZACIVSA-N 1 0 350.444 0.895 10 30 FCEERO CCN(CCC#N)S(=O)(=O)NCc1ccc(C[N@@H+]2CC[C@H](O)C2)cc1 ZINC000594818337 546831754 /nfs/dbraw/zinc/83/17/54/546831754.db2.gz XMOVXUHNMQZBMW-KRWDZBQOSA-N 1 0 366.487 0.823 10 30 FCEERO CC[NH+](CC)CC(=O)N1CCN(S(=O)(=O)c2ccsc2C#N)CC1 ZINC000593542706 546972902 /nfs/dbraw/zinc/97/29/02/546972902.db2.gz HDNYMPXFERZMCE-UHFFFAOYSA-N 1 0 370.500 0.794 10 30 FCEERO CCO[C@@H]1CN(C(=O)C(=O)Nc2ccc(Cl)c(C#N)c2)C[C@H]1C[NH3+] ZINC000593769986 546990366 /nfs/dbraw/zinc/99/03/66/546990366.db2.gz IGTGGQVRGYQDCR-BXUZGUMPSA-N 1 0 350.806 0.972 10 30 FCEERO C[NH+](C)[C@H]1C[C@@H](CNC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000594400395 546998943 /nfs/dbraw/zinc/99/89/43/546998943.db2.gz BSRVWVGZHNIMRU-OKILXGFUSA-N 1 0 350.444 0.293 10 30 FCEERO Cc1nn(C)c(N2CCN(C(=O)N[C@@H](C[NH3+])C(F)(F)F)CC2)c1C#N ZINC000594523829 547001103 /nfs/dbraw/zinc/00/11/03/547001103.db2.gz FBKUEKSMXRIBOG-NSHDSACASA-N 1 0 359.356 0.321 10 30 FCEERO C[NH+](C)CCN1C(=O)C[C@@H](N2CCN(c3ccsc3C#N)CC2)C1=O ZINC000594661426 547002419 /nfs/dbraw/zinc/00/24/19/547002419.db2.gz YSMOVYPVSVLDNZ-CQSZACIVSA-N 1 0 361.471 0.431 10 30 FCEERO CCn1cc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2CC)cn1 ZINC000730144453 665854095 /nfs/dbraw/zinc/85/40/95/665854095.db2.gz MMMOFEDXGMOMAR-ZDUSSCGKSA-N 1 0 366.491 0.922 10 30 FCEERO CCOC(=O)N1CCC(NC(=[NH2+])NCC(=O)NCc2ccco2)CC1 ZINC000303776144 674571391 /nfs/dbraw/zinc/57/13/91/674571391.db2.gz HNWJPLNEIGEZAU-UHFFFAOYSA-N 1 0 351.407 0.421 10 30 FCEERO C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCCN(CCF)C2)c1 ZINC000898485712 665880156 /nfs/dbraw/zinc/88/01/56/665880156.db2.gz MNLVPCAXPFHGID-HNNXBMFYSA-N 1 0 367.446 0.762 10 30 FCEERO C#CCN(C(=O)NCC1(S(=O)(=O)N(C)C)CC1)C1CC[NH+](C)CC1 ZINC000924048289 663325049 /nfs/dbraw/zinc/32/50/49/663325049.db2.gz OQXJLFXBHNCYAW-UHFFFAOYSA-N 1 0 356.492 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FCEERO N#Cc1ccc(CN2CC[C@H](NC(=O)NC3(C[NH3+])CCOCC3)C2=O)cc1 ZINC000529320966 490851419 /nfs/dbraw/zinc/85/14/19/490851419.db2.gz HKKAFPFMSXATRC-INIZCTEOSA-N 1 0 371.441 0.466 10 30 FCEERO N#Cc1ccc(N2CCC[C@H](NC(=O)NC3(C[NH3+])CCOCC3)C2=O)cc1 ZINC000529323228 490852048 /nfs/dbraw/zinc/85/20/48/490852048.db2.gz MPHQUCZVKJIEPW-INIZCTEOSA-N 1 0 371.441 0.861 10 30 FCEERO N#CCc1ccc(CNC(=O)N2CCN(C(=O)N3CC[NH2+]CC3)CC2)cc1 ZINC000529342407 490855332 /nfs/dbraw/zinc/85/53/32/490855332.db2.gz MMAZPUOWSPWJOB-UHFFFAOYSA-N 1 0 370.457 0.605 10 30 FCEERO C[C@@H](CNS(=O)(=O)c1cccc(S(=O)(=O)N(C)CC#N)c1)[NH+](C)C ZINC000516491567 490865527 /nfs/dbraw/zinc/86/55/27/490865527.db2.gz BNGVNYZVGUXIFO-LBPRGKRZSA-N 1 0 374.488 0.059 10 30 FCEERO COCC[N@@H+]1CCC[C@H]1CNC(=O)N(C)CCCc1[nH]nc(N)c1C#N ZINC000541901028 490877218 /nfs/dbraw/zinc/87/72/18/490877218.db2.gz XGJJQROTXPDEDK-ZDUSSCGKSA-N 1 0 363.466 0.548 10 30 FCEERO CN(C)S(=O)(=O)CC(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1 ZINC000542326798 490892617 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10 30 FCEERO C[NH+](C)[C@@]1(CNC(=O)C(=O)NCc2ccc(CC#N)cc2)CCSC1 ZINC000567838220 491533876 /nfs/dbraw/zinc/53/38/76/491533876.db2.gz URSXNSCJSUTAAT-GOSISDBHSA-N 1 0 360.483 0.922 10 30 FCEERO C=CCN1C(=O)c2ccc(C(=O)NC[C@@]3(COC)CCC[NH2+]3)cc2C1=O ZINC000575052967 491536143 /nfs/dbraw/zinc/53/61/43/491536143.db2.gz VXEUCWGHZMKUHD-LJQANCHMSA-N 1 0 357.410 0.967 10 30 FCEERO CN(CCC[NH+](C)C)C(=O)C(=O)N1CCN(c2ncccc2C#N)CC1 ZINC000568045497 491549926 /nfs/dbraw/zinc/54/99/26/491549926.db2.gz WJOPUDUOSLYUGF-UHFFFAOYSA-N 1 0 358.446 0.012 10 30 FCEERO N#Cc1cccc(N2CCN(C(=O)NCC[N@@H+]3CCCOCC3)CC2)n1 ZINC000576474081 491617819 /nfs/dbraw/zinc/61/78/19/491617819.db2.gz MONFOHFLAQILLZ-UHFFFAOYSA-N 1 0 358.446 0.507 10 30 FCEERO CN(C(=O)CNS(=O)(=O)c1cccc(C#N)c1)[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000569397966 491658978 /nfs/dbraw/zinc/65/89/78/491658978.db2.gz GJLNUUPPMOIHHD-OAHLLOKOSA-N 1 0 362.455 0.532 10 30 FCEERO CS(=O)(=O)NC[C@@H]1CCC[C@@H]1[NH2+]C[C@H](O)COc1ccc(C#N)cc1 ZINC000579290159 491694692 /nfs/dbraw/zinc/69/46/92/491694692.db2.gz GRNKLCZELLFVRC-ZOBUZTSGSA-N 1 0 367.471 0.605 10 30 FCEERO C[N@@H+]1C[C@H]2CCN(C(=O)C(=O)Nc3ccccc3-n3cnc(C#N)n3)[C@H]2C1 ZINC000590278439 491771966 /nfs/dbraw/zinc/77/19/66/491771966.db2.gz FZAHQLWOAFFPGZ-DOMZBBRYSA-N 1 0 365.397 0.240 10 30 FCEERO CC[NH+]1CCN(CC(=O)N2CCN(c3snc(C)c3C#N)CC2)CC1 ZINC000582096031 491797609 /nfs/dbraw/zinc/79/76/09/491797609.db2.gz HRBLHNQWXAFLCF-UHFFFAOYSA-N 1 0 362.503 0.609 10 30 FCEERO N#CC1(C[C@H](O)C[NH2+]Cc2ccc(C(=O)N3CCNC(=O)C3)cc2)CC1 ZINC000600718121 491878689 /nfs/dbraw/zinc/87/86/89/491878689.db2.gz VRAWVEJKGQLSKL-INIZCTEOSA-N 1 0 356.426 0.403 10 30 FCEERO CS(=O)(=O)NC1(C[NH2+]C[C@H](O)CC2(C#N)CCOCC2)CCCCC1 ZINC000600718735 491878704 /nfs/dbraw/zinc/87/87/04/491878704.db2.gz SACNZVLVIPPBSS-OAHLLOKOSA-N 1 0 373.519 0.899 10 30 FCEERO C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCC([N@@H+]2CC[C@H](O)C2)CC1 ZINC000611875731 491880389 /nfs/dbraw/zinc/88/03/89/491880389.db2.gz VBSACWROBNRYGG-XIRDDKMYSA-N 1 0 365.474 0.141 10 30 FCEERO CN(CC1C[NH+](C)C1)C(=O)C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 ZINC000595155941 491891157 /nfs/dbraw/zinc/89/11/57/491891157.db2.gz FOLURVSWXFXEEW-GOSISDBHSA-N 1 0 369.469 0.243 10 30 FCEERO CC(C)[C@H]([NH3+])CCNC(=O)C(=O)Nc1cnn(-c2ncccc2C#N)c1 ZINC000595241648 491906640 /nfs/dbraw/zinc/90/66/40/491906640.db2.gz FMYMGNVHIUGPKJ-CQSZACIVSA-N 1 0 355.402 0.567 10 30 FCEERO COc1ccc([C@@H]2CC[NH2+]C[C@@H]2NC(=O)NCCn2cnc(C#N)n2)cc1 ZINC000595263198 491908794 /nfs/dbraw/zinc/90/87/94/491908794.db2.gz QESZZDNKRVRUTI-HOTGVXAUSA-N 1 0 369.429 0.603 10 30 FCEERO N#Cc1ccc(N2CCN(C(=O)C(=O)NCC34CC(C3)C[NH2+]4)CC2)c(F)c1 ZINC000595278101 491911678 /nfs/dbraw/zinc/91/16/78/491911678.db2.gz JXNGSJUVBHYZDH-UHFFFAOYSA-N 1 0 371.416 0.214 10 30 FCEERO N#Cc1ccc(S(=O)(=O)N2CCC([N@@H+]3CC[C@@H](O)C3)CC2)cc1F ZINC000595385284 491926550 /nfs/dbraw/zinc/92/65/50/491926550.db2.gz YSMAWQRMXLSLIB-CQSZACIVSA-N 1 0 353.419 0.917 10 30 FCEERO N#Cc1ccc(OC2CCN(C(=O)C(=O)N3C[C@@H]4C[C@H]3C[NH2+]4)CC2)cc1 ZINC000601579697 491936128 /nfs/dbraw/zinc/93/61/28/491936128.db2.gz DVEISDVDQXUKQJ-GJZGRUSLSA-N 1 0 354.410 0.501 10 30 FCEERO N#Cc1cccc(C2([NH2+]CC(=O)NCC(=O)N3CCCC3)CCOCC2)c1 ZINC000595774039 491952896 /nfs/dbraw/zinc/95/28/96/491952896.db2.gz NEIJGJIFYJWIEH-UHFFFAOYSA-N 1 0 370.453 0.892 10 30 FCEERO N#Cc1cccc(C2(NC(=O)CNC(=O)[C@@H]3CCC[NH2+]3)CCOCC2)c1 ZINC000595967046 491966468 /nfs/dbraw/zinc/96/64/68/491966468.db2.gz ATURTXQMKBRRAW-INIZCTEOSA-N 1 0 356.426 0.548 10 30 FCEERO COc1ccc([C@@H]2CC[NH2+]C[C@@H]2NC(=O)Cn2cnc(C#N)n2)cc1F ZINC000595967873 491966701 /nfs/dbraw/zinc/96/67/01/491966701.db2.gz XNGNHQIDOULBAY-JSGCOSHPSA-N 1 0 358.377 0.559 10 30 FCEERO C[C@@]1(C#N)CCN(C(=O)[C@@]2(CC(=O)N3CC[C@](C)(C#N)C3)CC[NH2+]C2)C1 ZINC000595980398 491968134 /nfs/dbraw/zinc/96/81/34/491968134.db2.gz HKMYIJXOBWVIGN-CEXWTWQISA-N 1 0 357.458 0.881 10 30 FCEERO C=CCNC(=O)CN1CCN(C(=O)N[C@@H](C)C[N@@H+]2CCC[C@H](C)C2)CC1 ZINC000604179421 492053170 /nfs/dbraw/zinc/05/31/70/492053170.db2.gz MBEOKJAMYYJIBC-IRXDYDNUSA-N 1 0 365.522 0.736 10 30 FCEERO CCN(C(=O)CNS(=O)(=O)c1ccc(C#N)cc1)[C@H]1CC[N@H+](C)C1 ZINC000597946011 492074016 /nfs/dbraw/zinc/07/40/16/492074016.db2.gz MWJIJHPKCFAPSO-AWEZNQCLSA-N 1 0 350.444 0.389 10 30 FCEERO CCN(C(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1)[C@H]1CC[N@H+](C)C1 ZINC000597946324 492074855 /nfs/dbraw/zinc/07/48/55/492074855.db2.gz OJVJLTJQIMBZKH-HIFRSBDPSA-N 1 0 364.471 0.778 10 30 FCEERO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)CC1C[NH+](C)C1 ZINC000598161223 492086434 /nfs/dbraw/zinc/08/64/34/492086434.db2.gz CXDMBGJIRDHTOM-GFCCVEGCSA-N 1 0 350.444 0.245 10 30 FCEERO C[NH2+]CCCc1[nH]nc(NC(=O)c2cc(N3CCCCC3)ncn2)c1C#N ZINC000598649179 492112040 /nfs/dbraw/zinc/11/20/40/492112040.db2.gz JHPFQIFNWJKRLM-UHFFFAOYSA-N 1 0 368.445 1.466 10 30 FCEERO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CC([NH+](C)C)C1 ZINC000598716834 492115601 /nfs/dbraw/zinc/11/56/01/492115601.db2.gz SGSIKMAOXKEJTO-LMWSTFAQSA-N 1 0 350.444 0.434 10 30 FCEERO CN(C)S(=O)(=O)N1CC([NH2+]C2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000599015633 492130533 /nfs/dbraw/zinc/13/05/33/492130533.db2.gz HVWZKZYJJGQCRV-UHFFFAOYSA-N 1 0 363.487 0.607 10 30 FCEERO COCCNC(=O)[C@@H]1CC[C@@H](C)[N@H+](C[C@H](O)CC2(C#N)CCOCC2)C1 ZINC000599273154 492153087 /nfs/dbraw/zinc/15/30/87/492153087.db2.gz OQUGKLIANMPEER-BRWVUGGUSA-N 1 0 367.490 0.921 10 30 FCEERO C[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)C[NH2+]1 ZINC000599895000 492214904 /nfs/dbraw/zinc/21/49/04/492214904.db2.gz AYWAUQGTTZSRCA-DGCLKSJQSA-N 1 0 353.386 0.334 10 30 FCEERO C[N@@H+]1CCC[C@H](NC(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C1 ZINC000609610026 492215514 /nfs/dbraw/zinc/21/55/14/492215514.db2.gz RMDFHEFNZDSZIA-HOCLYGCPSA-N 1 0 369.425 0.974 10 30 FCEERO CC[C@@H]1[NH2+]CC[C@H]1NC(=O)C(=O)Nc1cnn(-c2ncccc2C#N)c1 ZINC000599901045 492216245 /nfs/dbraw/zinc/21/62/45/492216245.db2.gz XQVKEKSGKXBGSZ-UONOGXRCSA-N 1 0 353.386 0.334 10 30 FCEERO C=CCCSCCNC(=O)N1CCN(C(=O)N2CC[NH2+]CC2)CC1 ZINC000599922928 492217753 /nfs/dbraw/zinc/21/77/53/492217753.db2.gz RDSFZERZWJDXFE-UHFFFAOYSA-N 1 0 355.508 0.648 10 30 FCEERO N#Cc1ccccc1N1CCN(C(=O)C(=O)N[C@H]2CC[NH2+]C23CCC3)CC1 ZINC000599959176 492222715 /nfs/dbraw/zinc/22/27/15/492222715.db2.gz PFRUDJIVRHCVDO-KRWDZBQOSA-N 1 0 367.453 0.608 10 30 FCEERO C[C@@H]1CC[C@H](NC(=O)C(=O)N2CCN(c3ccsc3C#N)CC2)C[NH2+]1 ZINC000599961742 492223384 /nfs/dbraw/zinc/22/33/84/492223384.db2.gz FOVUPAAVIHIUFP-OLZOCXBDSA-N 1 0 361.471 0.525 10 30 FCEERO C[C@@H]1CC[C@H](NC(=O)C(=O)N2CCN(c3ccccc3C#N)CC2)C[NH2+]1 ZINC000599961853 492223425 /nfs/dbraw/zinc/22/34/25/492223425.db2.gz GYZPIHYJSVWVJX-ZBFHGGJFSA-N 1 0 355.442 0.464 10 30 FCEERO N#Cc1ccc(OC2CCN(C(=O)C(=O)NCCOCCC[NH3+])CC2)cc1 ZINC000599962377 492223474 /nfs/dbraw/zinc/22/34/74/492223474.db2.gz NNUUDNSIRDZXKH-UHFFFAOYSA-N 1 0 374.441 0.410 10 30 FCEERO CCC1([NH+]2CCOCC2)CCN(C(=O)C(=O)Nc2ccc(C#N)cn2)CC1 ZINC000600087835 492243560 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C#CCN(C(=O)NC[C@@H]1COC2(CCOCC2)O1)C1CC[NH+](C)CC1 ZINC000921824433 667489032 /nfs/dbraw/zinc/48/90/32/667489032.db2.gz HNWBDQRDIOYPNK-MRXNPFEDSA-N 1 0 351.447 0.648 10 30 FCEERO C[C@H]1CN(C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)C[C@H](C)N1CC#N ZINC000922346011 667642146 /nfs/dbraw/zinc/64/21/46/667642146.db2.gz AIXMOTSIOKBJFK-HOTGVXAUSA-N 1 0 350.511 0.640 10 30 FCEERO C#CC[N@@H+](C)CCCNC(=O)N1CCOC[C@@H]1[C@@H]1CC[C@H](COC)O1 ZINC000922629362 667669567 /nfs/dbraw/zinc/66/95/67/667669567.db2.gz JGIYHGUJJQAYDS-ZACQAIPSSA-N 1 0 353.463 0.546 10 30 FCEERO C#CCN(C(=O)NCCOCC[NH+](CC)CC)[C@H]1CCS(=O)(=O)C1 ZINC000758689908 667779816 /nfs/dbraw/zinc/77/98/16/667779816.db2.gz WUFAWNLDUASAKT-HNNXBMFYSA-N 1 0 359.492 0.177 10 30 FCEERO C[C@H](CC(=O)N[C@@H]1CCC[N@H+](C)C1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742640009 668039119 /nfs/dbraw/zinc/03/91/19/668039119.db2.gz JRPYHSDLGAZLFL-CHWSQXEVSA-N 1 0 364.471 0.714 10 30 FCEERO C#CCN(C(=O)NC1CC[NH+](CC2CC2)CC1)[C@H]1CCS(=O)(=O)C1 ZINC000774180402 668133259 /nfs/dbraw/zinc/13/32/59/668133259.db2.gz RIQFWQCEFPWUFV-INIZCTEOSA-N 1 0 353.488 0.693 10 30 FCEERO CC[NH+](CC)CC#C[C@H](C)OC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O ZINC000770802437 668219549 /nfs/dbraw/zinc/21/95/49/668219549.db2.gz NRNDVWGLKQHKOQ-HOCLYGCPSA-N 1 0 351.447 0.390 10 30 FCEERO CN(C)S(=O)(=O)N1CCC[C@@H]([NH2+]C[C@@H](O)c2ccc(C#N)cc2)C1 ZINC000819310518 668996481 /nfs/dbraw/zinc/99/64/81/668996481.db2.gz BSOLDCYITGKJMM-HZPDHXFCSA-N 1 0 352.460 0.452 10 30 FCEERO C=CCNS(=O)(=O)c1ccc(CC(=O)NOC2CC[NH+](C)CC2)s1 ZINC000822724859 669289688 /nfs/dbraw/zinc/28/96/88/669289688.db2.gz ZWFFZSWIVRYOLX-UHFFFAOYSA-N 1 0 373.500 0.897 10 30 FCEERO C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H](C[NH+](C)C)OCC)c1 ZINC000831771767 669866578 /nfs/dbraw/zinc/86/65/78/669866578.db2.gz PFQGCMYLIIKIQK-HNNXBMFYSA-N 1 0 367.471 0.295 10 30 FCEERO C#CCN(C(=O)NC[C@@H]1[NH2+]CCc2ccccc21)[C@H]1CCS(=O)(=O)C1 ZINC000841990557 670623922 /nfs/dbraw/zinc/62/39/22/670623922.db2.gz AZPZZDHOJNSYBO-RDJZCZTQSA-N 1 0 361.467 0.705 10 30 FCEERO C#C[C@H]1CCC[N@@H+]([C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1 ZINC000847030495 671167424 /nfs/dbraw/zinc/16/74/24/671167424.db2.gz NSSQTBJLJOODGJ-GJZGRUSLSA-N 1 0 363.483 0.726 10 30 FCEERO C[NH+]=C(NCCN1CCOCC1)NCc1cn2cc(Cl)ccc2n1 ZINC000849053430 671316436 /nfs/dbraw/zinc/31/64/36/671316436.db2.gz IBASOSMSIGZKDC-UHFFFAOYSA-N 1 0 350.854 0.985 10 30 FCEERO COC[C@](C)(O)CCNC1=[NH+]C[C@@H]2CN(C(=O)OC(C)(C)C)CCN12 ZINC000849112780 671318666 /nfs/dbraw/zinc/31/86/66/671318666.db2.gz CHEVYQHZORXKDO-CXAGYDPISA-N 1 0 356.467 0.654 10 30 FCEERO C#CCCN(CCOC)C(=O)C(=O)N1CCO[C@H](CCC[NH+](C)C)C1 ZINC000850709323 671403957 /nfs/dbraw/zinc/40/39/57/671403957.db2.gz NRTKYCBVGHUBEL-MRXNPFEDSA-N 1 0 353.463 0.054 10 30 FCEERO C#C[C@@H](NC(=O)NC1CCN(C(=O)CCC[NH2+]C)CC1)[C@@H]1CCCO1 ZINC000851658982 671455019 /nfs/dbraw/zinc/45/50/19/671455019.db2.gz KBXJJZNQDWUQCA-CVEARBPZSA-N 1 0 350.463 0.457 10 30 FCEERO Cn1ccnc1[C@@](O)(CCNC(=O)C#CC1CC[NH2+]CC1)C(F)(F)F ZINC000852810486 671526213 /nfs/dbraw/zinc/52/62/13/671526213.db2.gz VDBOSRYUHCDNBM-HNNXBMFYSA-N 1 0 358.364 0.679 10 30 FCEERO C[C@@H](CCNS(=O)(=O)c1ccccc1)NC(=O)C#CC1CC[NH2+]CC1 ZINC000852891742 671529347 /nfs/dbraw/zinc/52/93/47/671529347.db2.gz XGESHUYAEGEWIC-HNNXBMFYSA-N 1 0 363.483 0.863 10 30 FCEERO C=CCNS(=O)(=O)c1cc(C(=O)N2CC3CC2(C[NH3+])C3)ccc1F ZINC000852908741 671530902 /nfs/dbraw/zinc/53/09/02/671530902.db2.gz JPKWDNIHKQMQOA-UHFFFAOYSA-N 1 0 353.419 0.853 10 30 FCEERO C#CCN(CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)CN1CC[NH+](C)CC1 ZINC000853693246 671554695 /nfs/dbraw/zinc/55/46/95/671554695.db2.gz DBEMIOXNCKZBTG-HNNXBMFYSA-N 1 0 352.479 0.609 10 30 FCEERO N#Cc1c(N2CCC([N@@H+]3CC[C@H](O)C3)CC2)cccc1S(N)(=O)=O ZINC000853964870 671562256 /nfs/dbraw/zinc/56/22/56/671562256.db2.gz COJJWXZEQXIULD-ZDUSSCGKSA-N 1 0 350.444 0.241 10 30 FCEERO C[NH+](C)CCC[C@@H]1CN(c2cccc(S(N)(=O)=O)c2C#N)CCO1 ZINC000853990437 671563138 /nfs/dbraw/zinc/56/31/38/671563138.db2.gz OAOBSNAKQNTDSX-CYBMUJFWSA-N 1 0 352.460 0.753 10 30 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/nfs/dbraw/zinc/53/58/64/672535864.db2.gz SCPUCQQZGSOKMI-AWEZNQCLSA-N 1 0 353.463 0.943 10 30 FCEERO C=CC[NH+]1CCC(NC(=O)N2CC[C@]3(CC(C(=O)OC)=NO3)C2)CC1 ZINC000875246557 672856920 /nfs/dbraw/zinc/85/69/20/672856920.db2.gz CTUHQPJBMNEONR-KRWDZBQOSA-N 1 0 350.419 0.740 10 30 FCEERO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H](C[NH2+]C)C2)s1 ZINC000876526709 672961615 /nfs/dbraw/zinc/96/16/15/672961615.db2.gz CBKMZAYCVGPJJP-LBPRGKRZSA-N 1 0 357.501 0.823 10 30 FCEERO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@H](C[NH2+]C)C2)s1 ZINC000876526708 672961759 /nfs/dbraw/zinc/96/17/59/672961759.db2.gz CBKMZAYCVGPJJP-GFCCVEGCSA-N 1 0 357.501 0.823 10 30 FCEERO C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@@H](C)[NH2+][C@@H](C)C2)s1 ZINC000876529255 672962040 /nfs/dbraw/zinc/96/20/40/672962040.db2.gz CAFJQOREVPPODM-TXEJJXNPSA-N 1 0 357.501 0.964 10 30 FCEERO C=C(Cl)C[C@@H]([NH3+])C(=O)NCCCN1CCN(c2ncccn2)CC1 ZINC000876780477 672979553 /nfs/dbraw/zinc/97/95/53/672979553.db2.gz GVHYQFXWKSNQJX-CQSZACIVSA-N 1 0 352.870 0.575 10 30 FCEERO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[C@H]3C[NH2+]C[C@H]32)s1 ZINC000876871050 672983617 /nfs/dbraw/zinc/98/36/17/672983617.db2.gz PHGWYCQUOWFMDE-GXTWGEPZSA-N 1 0 369.512 0.965 10 30 FCEERO CC[N@H+]1[C@H](C)CN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C[C@@H]1C ZINC000880609715 673202596 /nfs/dbraw/zinc/20/25/96/673202596.db2.gz RSOKBXDMJFRZFS-BETUJISGSA-N 1 0 364.471 0.666 10 30 FCEERO C#CC[NH+]1CCC(NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)CC1 ZINC000928656001 673923940 /nfs/dbraw/zinc/92/39/40/673923940.db2.gz HQCKXVFGADVLIS-ZDUSSCGKSA-N 1 0 367.446 0.706 10 30 FCEERO C#CC[NH+]1CCC(NC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]23)CC1 ZINC000928657468 673923991 /nfs/dbraw/zinc/92/39/91/673923991.db2.gz JWTSTUOKKUQJGA-HLLBOEOZSA-N 1 0 364.515 0.926 10 30 FCEERO C#CC[NH+]1CCC(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1 ZINC000928660787 673924297 /nfs/dbraw/zinc/92/42/97/673924297.db2.gz GPQPMLLEHTWLPE-UHFFFAOYSA-N 1 0 355.847 0.815 10 30 FCEERO C#CC[NH+]1CCC(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1 ZINC000928659297 673924378 /nfs/dbraw/zinc/92/43/78/673924378.db2.gz JXHPZAMENQNBQQ-UHFFFAOYSA-N 1 0 361.423 0.045 10 30 FCEERO C#CCN(C(=O)C(=O)NCCSC(F)(F)F)C1CC[NH+](C)CC1 ZINC000929509099 673960233 /nfs/dbraw/zinc/96/02/33/673960233.db2.gz YSZUIMWREZWDFV-UHFFFAOYSA-N 1 0 351.394 0.912 10 30 FCEERO C=C(CC[NH+](C)C)C(=O)NCC1CCN(S(=O)(=O)C(F)F)CC1 ZINC000900680625 675706940 /nfs/dbraw/zinc/70/69/40/675706940.db2.gz SKJXGUWDDQAGPR-UHFFFAOYSA-N 1 0 353.435 0.875 10 30 FCEERO C#CCNC(=O)C[NH+]1CCC2(C[C@@H]2NC(=O)[C@@H]2C[C@H]2c2cncn2C)CC1 ZINC001266376862 1168354537 /nfs/dbraw/zinc/35/45/37/1168354537.db2.gz KDGFGLRGNUZLMF-INMHGKMJSA-N 1 0 369.469 0.244 10 30 FCEERO CN1CCN(Cc2ccccc2)[C@H](CNC(=O)NCC#CC[NH+](C)C)C1 ZINC001687181593 1169094724 /nfs/dbraw/zinc/09/47/24/1169094724.db2.gz OKOAHSSSNAMMKU-LJQANCHMSA-N 1 0 357.502 0.667 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)N(CC)CC[NH2+][C@H](C)C(=O)NC(=O)NC(C)C ZINC001482951945 1192462244 /nfs/dbraw/zinc/46/22/44/1192462244.db2.gz SWINPIYWNBNQHT-KFWWJZLASA-N 1 0 368.478 0.638 10 30 FCEERO C[NH+]1CCC(C#N)(NC(=O)c2ccnc(-n3ccc([N+](=O)[O-])n3)c2)CC1 ZINC001267212931 1178862083 /nfs/dbraw/zinc/86/20/83/1178862083.db2.gz XHYJZKZCNLUVSM-UHFFFAOYSA-N 1 0 355.358 0.893 10 30 FCEERO C#CC[NH+]1CCC(C(=O)NC[C@@H]2CN(C(=O)CCOCC)C[C@H]2C)CC1 ZINC001719718780 1179760580 /nfs/dbraw/zinc/76/05/80/1179760580.db2.gz NRTDLJVDDWAPDM-SJLPKXTDSA-N 1 0 363.502 0.969 10 30 FCEERO C#CCNC(=O)[C@@H](C)[NH2+]CCN(C)C(=O)[C@@H]1C[C@H]1c1cccc(OC)c1 ZINC001267439768 1180563701 /nfs/dbraw/zinc/56/37/01/1180563701.db2.gz UWNMIRUEWGAUGG-FHLIZLRMSA-N 1 0 357.454 0.985 10 30 FCEERO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCC([C@@H](C)[NH2+]CC(=O)NC(N)=O)CC1 ZINC001267494231 1181349503 /nfs/dbraw/zinc/34/95/03/1181349503.db2.gz ZZSPOBHQRJTXPK-INWMFGNUSA-N 1 0 366.462 0.379 10 30 FCEERO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCCC[N@H+](Cc1nc(=O)n(C)[nH]1)C(C)C ZINC001267510233 1181392296 /nfs/dbraw/zinc/39/22/96/1181392296.db2.gz HVRUMRYFPQJGMO-HOCLYGCPSA-N 1 0 365.478 0.806 10 30 FCEERO N#CCNC(=O)C[N@@H+]1CC[C@@H](CCNC(=O)[C@@H]2C[C@H]2c2cccnc2)C1 ZINC001267565851 1181845696 /nfs/dbraw/zinc/84/56/96/1181845696.db2.gz VWWHJVYBEKZFKL-HYVNUMGLSA-N 1 0 355.442 0.653 10 30 FCEERO C[C@@H]([NH2+]CC(=O)NCC#N)C1CCN(C(=O)[C@@H]2CCO[C@H]2C2CC2)CC1 ZINC001481338379 1185925568 /nfs/dbraw/zinc/92/55/68/1185925568.db2.gz YKGCBKUMTGYHDC-QBIMZIAESA-N 1 0 362.474 0.658 10 30 FCEERO CCN(CCC#N)C(=O)C[NH2+]C[C@@H](C)N(C)C(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 ZINC001268075621 1186248835 /nfs/dbraw/zinc/24/88/35/1186248835.db2.gz STJBVFRVEPBQAC-NTCWUJLTSA-N 1 0 362.474 0.608 10 30 FCEERO C#Cc1cccc(NC(=O)C[NH2+]C2(CNC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])CC2)c1 ZINC001670782178 1186293953 /nfs/dbraw/zinc/29/39/53/1186293953.db2.gz XJZODCGRPMVDBU-HUUCEWRRSA-N 1 0 356.382 0.510 10 30 FCEERO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H](C[NH2+]CC(=O)NC(=O)NC)CC(C)C ZINC001268113607 1186420723 /nfs/dbraw/zinc/42/07/23/1186420723.db2.gz VMDIIVYTTFTTCL-DZKIICNBSA-N 1 0 368.478 0.544 10 30 FCEERO 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COCC#CC[NH2+]CCCN(C)C(=O)[C@@H]1OCCO[C@@H]1C(F)(F)F ZINC001670143676 1292018397 /nfs/dbraw/zinc/01/83/97/1292018397.db2.gz GJVJFVOVFWDKQE-OLZOCXBDSA-N 1 0 352.353 0.421 10 30 FCEERO C[C@@H]1[C@H](C(=O)NCC2(O)CN(Cc3ccc(C#N)c(F)c3)C2)CC[N@@H+]1C ZINC001672080799 1292064161 /nfs/dbraw/zinc/06/41/61/1292064161.db2.gz KXAXTZKVLWDRPL-CZUORRHYSA-N 1 0 360.433 0.700 10 30 FCEERO C[NH+](C)CC#CCNC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC001673444244 1292108361 /nfs/dbraw/zinc/10/83/61/1292108361.db2.gz YPWUDKIBFCNKGF-CQSZACIVSA-N 1 0 354.451 0.487 10 30 FCEERO C=CCNC(=O)C[NH2+]CC1(O)CCN(C(=O)[C@]23CCC[C@H]2OCC3)CC1 ZINC001674085215 1292131123 /nfs/dbraw/zinc/13/11/23/1292131123.db2.gz NCZRVZDQWSAXOH-BEFAXECRSA-N 1 0 365.474 0.191 10 30 FCEERO C=C[C@@H]1OCC[C@H]1C(=O)N1CCC(C[N@@H+](CC)CC(=O)NCC#N)CC1 ZINC001674347735 1292138047 /nfs/dbraw/zinc/13/80/47/1292138047.db2.gz KVTFKYWDTFSUKA-SJORKVTESA-N 1 0 362.474 0.778 10 30 FCEERO C#CC[C@H](CO)NC(=O)NCC[NH+]1CCC(NC(=O)OC(C)(C)C)CC1 ZINC001675988106 1292190107 /nfs/dbraw/zinc/19/01/07/1292190107.db2.gz YMDMJHXRWXUDLH-OAHLLOKOSA-N 1 0 368.478 0.659 10 30 FCEERO C#CC[NH+]1CCC(C(=O)N(C)[C@@H](C)CNC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CC1 ZINC001678354044 1292263023 /nfs/dbraw/zinc/26/30/23/1292263023.db2.gz IJPPNFVAHNQZMA-HPBDAGMYSA-N 1 0 361.486 0.862 10 30 FCEERO C=CCn1cc(C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3C(=O)C2(C[NH+](C)C)CC2)nn1 ZINC001686009645 1292728983 /nfs/dbraw/zinc/72/89/83/1292728983.db2.gz AWLRWVXORCJXLR-YCPHGPKFSA-N 1 0 372.473 0.668 10 30 FCEERO NC(=O)[C@@H]1CCC[N@@H+]1CCCNC(=O)N1CCC2(CC1)CC(=O)C=CO2 ZINC001687045331 1292978824 /nfs/dbraw/zinc/97/88/24/1292978824.db2.gz MKAFUTUWJOEIHK-HNNXBMFYSA-N 1 0 364.446 0.374 10 30 FCEERO