smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1cnc2c(c1)nnn2OP(N1CCCC1)(N1CCCC1)=[N+]1CCCC1 ZINC000004521057 204049855 /nfs/dbraw/zinc/04/98/55/204049855.db2.gz NZFCFINYMZDNDL-UHFFFAOYSA-N 1 0 376.425 2.220 50 30 GEEARO N#Cc1ccc(S(=O)(=O)NCCCN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000029231358 206056832 /nfs/dbraw/zinc/05/68/32/206056832.db2.gz BSUOUEBJDSLKMU-UHFFFAOYSA-N 1 0 398.532 2.044 50 30 GEEARO Cn1ccnc1[C@H](O)C1CC[NH+](CCCC(=O)Nc2ccc(C#N)cc2)CC1 ZINC000244724679 206131413 /nfs/dbraw/zinc/13/14/13/206131413.db2.gz MYMFHLSZFQRGAJ-HXUWFJFHSA-N 1 0 381.480 2.456 50 30 GEEARO C=CCNC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)NCCc3ccccc3)C2)CC1 ZINC000011998647 518903457 /nfs/dbraw/zinc/90/34/57/518903457.db2.gz MLGSDUDNPSFINE-FQEVSTJZSA-N 1 0 398.551 2.417 50 30 GEEARO C=CCn1cc(C[NH+]2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)cn1 ZINC000095508428 519278290 /nfs/dbraw/zinc/27/82/90/519278290.db2.gz WNRXVPPOABPCKM-UHFFFAOYSA-N 1 0 380.496 2.078 50 30 GEEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]CCN(CC)CC)C2 ZINC000019795135 519286441 /nfs/dbraw/zinc/28/64/41/519286441.db2.gz YZAFQEKLNYMWSR-SFHVURJKSA-N 1 0 387.572 2.484 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)c1 ZINC000004334021 525758268 /nfs/dbraw/zinc/75/82/68/525758268.db2.gz IOBYKEWSHYWCSZ-LFVOPCPISA-N 1 0 395.459 2.464 50 30 GEEARO N#CCc1ccc(OC[C@H](O)C[NH+]2CCC(NC(=O)c3ccccc3)CC2)cc1 ZINC000025305219 526485958 /nfs/dbraw/zinc/48/59/58/526485958.db2.gz OLWLYSJZZRTDPZ-OAQYLSRUSA-N 1 0 393.487 2.387 50 30 GEEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccccc1 ZINC000102741571 527601380 /nfs/dbraw/zinc/60/13/80/527601380.db2.gz GXALBLXTDVVLCA-LFVOPCPISA-N 1 0 396.491 2.410 50 30 GEEARO N#Cc1c(F)cccc1N1CC[NH+](CCCc2nnnn2-c2ccccc2)CC1 ZINC000048287101 570227650 /nfs/dbraw/zinc/22/76/50/570227650.db2.gz XMCDBVNRVHQMEO-UHFFFAOYSA-N 1 0 391.454 2.428 50 30 GEEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]CCCOCC)C2 ZINC000014748299 570245468 /nfs/dbraw/zinc/24/54/68/570245468.db2.gz OKCOBEJPHXDCTF-MRXNPFEDSA-N 1 0 392.569 2.132 50 30 GEEARO CN1CC[NH+](CC2(CNC(=O)c3ccc(-c4cccc(C#N)n4)cc3)CC2)CC1 ZINC000426661175 530071824 /nfs/dbraw/zinc/07/18/24/530071824.db2.gz DGCMYUYEBABOKH-UHFFFAOYSA-N 1 0 389.503 2.378 50 30 GEEARO Cc1ccc(C(=[NH2+])NOC(=O)CCCN(C)S(=O)(=O)c2ccccc2)cc1 ZINC000006797673 204207141 /nfs/dbraw/zinc/20/71/41/204207141.db2.gz PDRPBEDXKGGXLG-UHFFFAOYSA-N 1 0 389.477 2.259 50 30 GEEARO Nc1ccc2cc3ccc(=[NH2+])cc-3n(CCCC(=O)ON3C(=O)CCC3=O)c2c1 ZINC000101099400 205617348 /nfs/dbraw/zinc/61/73/48/205617348.db2.gz ZUNCUWKIUQNBGY-UHFFFAOYSA-N 1 0 392.415 2.195 50 30 GEEARO COc1cccc(NC(=O)C2C(=O)[N+](c3cccc(OC)c3)=NN2CCC#N)c1 ZINC000005274773 206216757 /nfs/dbraw/zinc/21/67/57/206216757.db2.gz OTBQMHJXYINNKL-UHFFFAOYSA-O 1 0 394.411 2.049 50 30 GEEARO C=CCN1CC[C@]2(CN(Cc3nc4ccccc4n3C)CC[N@@H+]2C)CCC1=O ZINC000092022040 518869428 /nfs/dbraw/zinc/86/94/28/518869428.db2.gz WBEVCKXWICWAAA-QFIPXVFZSA-N 1 0 381.524 2.258 50 30 GEEARO CCOc1cc(C[N@H+](C)CCC(=O)N(CC#N)CC#N)ccc1OC(F)F ZINC000058137494 520694919 /nfs/dbraw/zinc/69/49/19/520694919.db2.gz ILLVFHDDADLBSD-UHFFFAOYSA-N 1 0 380.395 2.384 50 30 GEEARO COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000102716582 522915766 /nfs/dbraw/zinc/91/57/66/522915766.db2.gz WIVZOJBRCPFUMR-LFVOPCPISA-N 1 0 396.443 2.384 50 30 GEEARO COc1ccc(CC(=[NH2+])NOC(=O)c2cc3c(c(OC)c2OC)OCO3)cc1 ZINC000085408770 523865578 /nfs/dbraw/zinc/86/55/78/523865578.db2.gz QTYRPTDZWCFZSW-UHFFFAOYSA-N 1 0 388.376 2.113 50 30 GEEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccccc1 ZINC000102741569 527601932 /nfs/dbraw/zinc/60/19/32/527601932.db2.gz GXALBLXTDVVLCA-WOOAAIBNSA-N 1 0 396.491 2.410 50 30 GEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccco1 ZINC000020192551 570246533 /nfs/dbraw/zinc/24/65/33/570246533.db2.gz JZGYQSNHJCDODD-GOSISDBHSA-N 1 0 398.415 2.191 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)cc1F ZINC000016736490 570932114 /nfs/dbraw/zinc/93/21/14/570932114.db2.gz OOXXALLULIQKTP-SFHVURJKSA-N 1 0 399.422 2.369 50 30 GEEARO COc1ccc2c(c1)OC[C@]1(CO)C[N@@H+](Cc3cc(C#CCO)cs3)C[C@H]21 ZINC000095529711 570996561 /nfs/dbraw/zinc/99/65/61/570996561.db2.gz YTZKTNRQQONPOH-TZIWHRDSSA-N 1 0 385.485 2.071 50 30 GEEARO C[NH+](C)C[C@@]1(CO)CCCN(C(=O)c2ccc(-c3ncccc3C#N)cc2)C1 ZINC000426503605 231231758 /nfs/dbraw/zinc/23/17/58/231231758.db2.gz TYBWTQJRUHMKMM-QFIPXVFZSA-N 1 0 378.476 2.397 50 30 GEEARO CCN(CC)S(=O)(=O)c1ccc(N=NC2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000004964568 204097579 /nfs/dbraw/zinc/09/75/79/204097579.db2.gz XFPWLZROZUQDPT-UHFFFAOYSA-N 1 0 383.474 2.119 50 30 GEEARO N#Cc1ccc(N2CCC[C@H]([NH2+]Cc3cnc(N4CCOCC4)nc3)C2)c(F)c1 ZINC000068991213 136155998 /nfs/dbraw/zinc/15/59/98/136155998.db2.gz DUJPQGCPMKJOTM-SFHVURJKSA-N 1 0 396.470 2.083 50 30 GEEARO N#Cc1c(N)nc2c(c1[C@H]1CCC[NH2+]C1)CN(c1ccc3c(c1)OCO3)CC2 ZINC000072159334 136167358 /nfs/dbraw/zinc/16/73/58/136167358.db2.gz QIWLFIQQZIFLTF-ZDUSSCGKSA-N 1 0 377.448 2.294 50 30 GEEARO C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(CCCOC)C1CC[NH+](C)CC1 ZINC000055385865 518919588 /nfs/dbraw/zinc/91/95/88/518919588.db2.gz BUSOPWNAVIKFMN-MOPGFXCFSA-N 1 0 379.545 2.054 50 30 GEEARO COc1ccc(CC(=[NH2+])NOC(=O)c2cc(OC)c3c(c2OC)OCO3)cc1 ZINC000085408766 523864656 /nfs/dbraw/zinc/86/46/56/523864656.db2.gz ZDXZFCPDWRMTFV-UHFFFAOYSA-N 1 0 388.376 2.113 50 30 GEEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)s1 ZINC000102485974 526688074 /nfs/dbraw/zinc/68/80/74/526688074.db2.gz ZNSSNINYFDWFIG-DPEHCCBOSA-N 1 0 386.477 2.138 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)c(C)n1 ZINC000102743552 527219203 /nfs/dbraw/zinc/21/92/03/527219203.db2.gz DKMLIMBDZXKGEY-WOOAAIBNSA-N 1 0 394.475 2.467 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)c(C)n1 ZINC000013693277 527222408 /nfs/dbraw/zinc/22/24/08/527222408.db2.gz WTUSVRQLXFXBMU-GOSISDBHSA-N 1 0 395.463 2.018 50 30 GEEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1 ZINC000013732488 527606291 /nfs/dbraw/zinc/60/62/91/527606291.db2.gz BGHBRMCQGJUTMX-SFHVURJKSA-N 1 0 382.464 2.177 50 30 GEEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]CCOC(C)C)C2 ZINC000014752662 570245689 /nfs/dbraw/zinc/24/56/89/570245689.db2.gz JSWYRUQRNMFIGH-MRXNPFEDSA-N 1 0 392.569 2.130 50 30 GEEARO C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H]([NH2+]Cc1ccc(C)o1)C2 ZINC000020534156 570283636 /nfs/dbraw/zinc/28/36/36/570283636.db2.gz BFFVYVWFVGBXNE-QGZVFWFLSA-N 1 0 397.523 2.005 50 30 GEEARO O=C(CN1CC(=O)[O+]=N1)N1CCO[C@H](CC(c2ccccc2)c2ccccc2)C1 ZINC000011878680 570590552 /nfs/dbraw/zinc/59/05/52/570590552.db2.gz MNEAWNVQNMMHIJ-LJQANCHMSA-O 1 0 394.451 2.117 50 30 GEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1ccccc1C)C2 ZINC000014731187 203777086 /nfs/dbraw/zinc/77/70/86/203777086.db2.gz BULBNBDNMYWVND-IBGZPJMESA-N 1 0 394.519 2.497 50 30 GEEARO N#Cc1ccc(C[N@H+]2CCCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 ZINC000039930138 205043772 /nfs/dbraw/zinc/04/37/72/205043772.db2.gz TUKQTHNAIZZPQF-UHFFFAOYSA-N 1 0 392.459 2.433 50 30 GEEARO N#Cc1ccc(N2CCN(C(=O)c3ccc(C[NH+]4CCCC4)o3)CC2=O)cc1 ZINC000082146393 136174150 /nfs/dbraw/zinc/17/41/50/136174150.db2.gz NYLAGOMAQBEXPO-UHFFFAOYSA-N 1 0 378.432 2.236 50 30 GEEARO C=CCCC(=O)N1CCC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020782173 518692008 /nfs/dbraw/zinc/69/20/08/518692008.db2.gz XIQLNOKNWWJHPI-IBGZPJMESA-N 1 0 385.508 2.490 50 30 GEEARO C=CCOC[C@H](O)C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3)cn2)CC1 ZINC000034667979 518995087 /nfs/dbraw/zinc/99/50/87/518995087.db2.gz HEHAHKCHZVRQAQ-HXUWFJFHSA-N 1 0 396.491 2.019 50 30 GEEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020057982 520659261 /nfs/dbraw/zinc/65/92/61/520659261.db2.gz UNFQHSBGJPWFLP-GOSISDBHSA-N 1 0 376.453 2.330 50 30 GEEARO COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000013725744 524109517 /nfs/dbraw/zinc/10/95/17/524109517.db2.gz NYQQHZYZEWCTQW-GOSISDBHSA-N 1 0 398.463 2.175 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccco2)c(C)n1 ZINC000013729576 527223354 /nfs/dbraw/zinc/22/33/54/527223354.db2.gz NWZCUUAGIXFPAY-KRWDZBQOSA-N 1 0 384.436 2.216 50 30 GEEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccco1 ZINC000102752420 527600708 /nfs/dbraw/zinc/60/07/08/527600708.db2.gz FAUHLOKYIYUNTO-GROYHEBESA-N 1 0 386.452 2.003 50 30 GEEARO C=CCN1CC[C@@]2(CN(Cc3nc4ccccc4n3C)CC[N@@H+]2C)CCC1=O ZINC000107420798 570233733 /nfs/dbraw/zinc/23/37/33/570233733.db2.gz WBEVCKXWICWAAA-JOCHJYFZSA-N 1 0 381.524 2.258 50 30 GEEARO C(=NN=C1C2CN3CC1(c1ccccc1)C[N@H+](C2)CC3)c1ccc2c(c1)OCO2 ZINC000252597526 571004221 /nfs/dbraw/zinc/00/42/21/571004221.db2.gz CSAQFGCXKLUFOA-UHFFFAOYSA-N 1 0 388.471 2.389 50 30 GEEARO COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000013725740 524171044 /nfs/dbraw/zinc/17/10/44/524171044.db2.gz NYQQHZYZEWCTQW-SFHVURJKSA-N 1 0 398.463 2.175 50 30 GEEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](c1cccc(F)c1)[NH+](C)C ZINC000040007687 525404475 /nfs/dbraw/zinc/40/44/75/525404475.db2.gz VQXBRHLVFSDHLP-IBGZPJMESA-N 1 0 384.455 2.354 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)c1 ZINC000016956601 525782010 /nfs/dbraw/zinc/78/20/10/525782010.db2.gz GTWRMBARSLRQSN-GOSISDBHSA-N 1 0 381.432 2.230 50 30 GEEARO N#CCSc1nn2c(nc3c(c2=O)C[N@H+](CCc2ccccc2)CC3)s1 ZINC000015414126 526480542 /nfs/dbraw/zinc/48/05/42/526480542.db2.gz ITINBCHWUZQYBI-UHFFFAOYSA-N 1 0 383.502 2.367 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccco2)c(C)n1 ZINC000102754807 527218927 /nfs/dbraw/zinc/21/89/27/527218927.db2.gz JNQVRZHZOYGQCI-GROYHEBESA-N 1 0 384.436 2.060 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)c(C)n1 ZINC000013692715 527222956 /nfs/dbraw/zinc/22/29/56/527222956.db2.gz CPZTUFCMNCHNJA-GOSISDBHSA-N 1 0 398.438 2.372 50 30 GEEARO CN(Cc1ccc(C#N)cc1)C(=O)NCc1cccnc1N1CC[NH+](C)CC1 ZINC000058283520 536465091 /nfs/dbraw/zinc/46/50/91/536465091.db2.gz IXXFQDJMCGOEPG-UHFFFAOYSA-N 1 0 378.480 2.047 50 30 GEEARO Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N(CC[N@@H+](C)C1CC1)C1CC1 ZINC000170606112 570863721 /nfs/dbraw/zinc/86/37/21/570863721.db2.gz AUANJFVSQUOBBO-UHFFFAOYSA-N 1 0 380.496 2.236 50 30 GEEARO C=CCN1CC[C@]2(CN(CCOc3cccc(OC)c3)CC[N@@H+]2C)CCC1=O ZINC000091474436 570984218 /nfs/dbraw/zinc/98/42/18/570984218.db2.gz FXELIXCFDASQIF-QFIPXVFZSA-N 1 0 387.524 2.259 50 30 GEEARO C=CCn1cc(C[NH+]2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)c(C)n1 ZINC000095520244 570996170 /nfs/dbraw/zinc/99/61/70/570996170.db2.gz MYYUCJCCGLJPER-UHFFFAOYSA-N 1 0 394.523 2.387 50 30 GEEARO N#Cc1ccccc1-c1ccc(C(=O)NCC[N@H+]2CCC[C@@H](C(N)=O)C2)cc1 ZINC000426640412 231248174 /nfs/dbraw/zinc/24/81/74/231248174.db2.gz PFVYTBZDDJLPGQ-LJQANCHMSA-N 1 0 376.460 2.152 50 30 GEEARO COc1ccc(NC(=O)[C@H]2c3cccc[n+]3CC(=O)N2c2ccccc2O)cc1 ZINC000005006571 204102171 /nfs/dbraw/zinc/10/21/71/204102171.db2.gz IOEKUISBUUFXIL-OAQYLSRUSA-O 1 0 390.419 2.415 50 30 GEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019883174 521758862 /nfs/dbraw/zinc/75/88/62/521758862.db2.gz CTXJVAHXGOUSBZ-MRXNPFEDSA-N 1 0 385.376 2.328 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)c1 ZINC000019582768 525781736 /nfs/dbraw/zinc/78/17/36/525781736.db2.gz CXFITLZBXHTPFV-GOSISDBHSA-N 1 0 381.432 2.230 50 30 GEEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH2+][C@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@@H]12 ZINC000409414362 526892775 /nfs/dbraw/zinc/89/27/75/526892775.db2.gz UMIIIYBLSXDHMJ-NGDUPAHQSA-N 1 0 381.538 2.467 50 30 GEEARO C=C(C)[C@@H]1CC=C(C[N@H+]2CCc3nnc(CNC(=O)[C@H]4CCOC4)n3CC2)CC1 ZINC000011881678 570234244 /nfs/dbraw/zinc/23/42/44/570234244.db2.gz VIDPYZJWXTZZGJ-MOPGFXCFSA-N 1 0 399.539 2.092 50 30 GEEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](N(CC)CC[NH+](CC)CC)C2 ZINC000023354096 570300299 /nfs/dbraw/zinc/30/02/99/570300299.db2.gz MKXFBMUDFMBSCC-QGZVFWFLSA-N 1 0 375.561 2.292 50 30 GEEARO C[N@@H+]1CCN(CCCNS(=O)(=O)c2ccc(C#N)cc2)[C@@H](c2ccccc2)C1 ZINC000026873888 570449615 /nfs/dbraw/zinc/44/96/15/570449615.db2.gz BZOAQWFPODSEGH-OAQYLSRUSA-N 1 0 398.532 2.215 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(F)c2)c(C)n1 ZINC000013683891 570668645 /nfs/dbraw/zinc/66/86/45/570668645.db2.gz QBVWIVCMIWCPTD-SFHVURJKSA-N 1 0 398.438 2.372 50 30 GEEARO O=[N+]([O-])c1ccc(N2CCOCC2)c(C=NNC(=S)NCc2ccccc2)c1 ZINC000017145924 570928676 /nfs/dbraw/zinc/92/86/76/570928676.db2.gz PBALPOIYSCRLGA-UHFFFAOYSA-N 1 0 399.476 2.430 50 30 GEEARO N#CCSc1ccccc1NC(=O)CN1CC[C@@H](OCC[NH+]2CCCC2)C1 ZINC000084506035 571020148 /nfs/dbraw/zinc/02/01/48/571020148.db2.gz VZULDOSHDFQTAB-QGZVFWFLSA-N 1 0 388.537 2.427 50 30 GEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006812694 204212150 /nfs/dbraw/zinc/21/21/50/204212150.db2.gz NFEFJZYLPDURSY-IBOXJLQUSA-N 1 0 385.376 2.171 50 30 GEEARO Cn1cc(C[NH2+]CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 ZINC000035836133 204997678 /nfs/dbraw/zinc/99/76/78/204997678.db2.gz PAWIYAYFNXQGAP-UHFFFAOYSA-N 1 0 394.479 2.094 50 30 in-man GEEARO Cc1ccc(CN(CCC(=O)N2CC[NH2+]CC2)C(=O)c2ccc(C#N)cc2)cc1 ZINC000045966610 205100496 /nfs/dbraw/zinc/10/04/96/205100496.db2.gz HBFLWBVPJGHOSP-UHFFFAOYSA-N 1 0 390.487 2.331 50 30 GEEARO COC(=O)c1ccc(NC(=O)CC[N@@H+]2CCc3c(cnc(C)c3C#N)C2)cc1 ZINC000065536433 205238339 /nfs/dbraw/zinc/23/83/39/205238339.db2.gz DJCGAVPYOBXZNT-UHFFFAOYSA-N 1 0 378.432 2.435 50 30 GEEARO C=CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCc3ccccc3)co2)CC1 ZINC000034677075 518717597 /nfs/dbraw/zinc/71/75/97/518717597.db2.gz OFLVEDMBPLMCJX-LJQANCHMSA-N 1 0 398.507 2.049 50 30 GEEARO CCOCCC[NH+]=C(NCc1ccc(OC)cc1)NCc1cccc(C(N)=O)c1 ZINC000066243294 521678397 /nfs/dbraw/zinc/67/83/97/521678397.db2.gz SYEBXGSPXCSLHH-UHFFFAOYSA-N 1 0 398.507 2.456 50 30 GEEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccncc1 ZINC000013726421 524296845 /nfs/dbraw/zinc/29/68/45/524296845.db2.gz QRMPYPWIRKZFDX-GOSISDBHSA-N 1 0 399.422 2.369 50 30 GEEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccncc1 ZINC000102746576 524297155 /nfs/dbraw/zinc/29/71/55/524297155.db2.gz XCUKWZZEZOULRS-SELCWUDQSA-N 1 0 399.422 2.213 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(F)cc1 ZINC000102744606 526483960 /nfs/dbraw/zinc/48/39/60/526483960.db2.gz ZXRUVTNIMSYIBY-HVESIFNPSA-N 1 0 386.427 2.149 50 30 GEEARO C=CC[NH2+]C1CCN(c2ccc(CC(=O)N3CCC[C@H]3C(=O)OC)cc2)CC1 ZINC000011964867 526664305 /nfs/dbraw/zinc/66/43/05/526664305.db2.gz ODWRJHPJWBEKDE-FQEVSTJZSA-N 1 0 385.508 2.138 50 30 GEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1ccccc1)C2 ZINC000014534365 570244994 /nfs/dbraw/zinc/24/49/94/570244994.db2.gz HDCYDTPJBUQDKG-GOSISDBHSA-N 1 0 380.492 2.189 50 30 GEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1ccc(C)cc1)C2 ZINC000014751572 570246274 /nfs/dbraw/zinc/24/62/74/570246274.db2.gz NECQPMWWTUBSBW-LJQANCHMSA-N 1 0 394.519 2.497 50 30 GEEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccco1 ZINC000013688176 570668612 /nfs/dbraw/zinc/66/86/12/570668612.db2.gz CTKPDVNALASOLQ-QGZVFWFLSA-N 1 0 386.452 2.160 50 30 GEEARO COc1ccccc1[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1nccn1C ZINC000012535012 570835395 /nfs/dbraw/zinc/83/53/95/570835395.db2.gz MWYZHVBLTDSCHV-GOSISDBHSA-N 1 0 382.445 2.368 50 30 GEEARO C=CCN1CC[C@]2(CN(C(=O)NCc3cccs3)CC[N@H+]2C)CCC1=O ZINC000091604117 570984210 /nfs/dbraw/zinc/98/42/10/570984210.db2.gz KMYBKQAHTVZKBN-IBGZPJMESA-N 1 0 376.526 2.142 50 30 GEEARO C[N@@H+]1CCN(CCCNS(=O)(=O)c2ccc(C#N)cc2)[C@H](c2ccccc2)C1 ZINC000046813062 205107961 /nfs/dbraw/zinc/10/79/61/205107961.db2.gz BZOAQWFPODSEGH-NRFANRHFSA-N 1 0 398.532 2.215 50 30 GEEARO CCn1c(=O)n(C)nc1C1CC[NH+](Cc2ccc(C#CC(C)(C)O)s2)CC1 ZINC000067742332 523110185 /nfs/dbraw/zinc/11/01/85/523110185.db2.gz BOYCYFFWCVYGOF-UHFFFAOYSA-N 1 0 388.537 2.165 50 30 GEEARO COc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102537898 525383765 /nfs/dbraw/zinc/38/37/65/525383765.db2.gz KEKKVJVBJOLKND-WOOAAIBNSA-N 1 0 395.459 2.464 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)c1 ZINC000016956602 525782931 /nfs/dbraw/zinc/78/29/31/525782931.db2.gz GTWRMBARSLRQSN-SFHVURJKSA-N 1 0 381.432 2.230 50 30 GEEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH2+][C@]4(C)CCS(=O)(=O)C4)[C@@H]3C[C@H]12 ZINC000409414360 526892558 /nfs/dbraw/zinc/89/25/58/526892558.db2.gz UMIIIYBLSXDHMJ-KUIXFMFUSA-N 1 0 381.538 2.467 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)c(C)n1 ZINC000102751353 527218369 /nfs/dbraw/zinc/21/83/69/527218369.db2.gz OLADHBXCMCDABO-UYTDBDHRSA-N 1 0 386.477 2.138 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)c(C)n1 ZINC000102742952 527219072 /nfs/dbraw/zinc/21/90/72/527219072.db2.gz ZZVODQLIRNEYSZ-SELCWUDQSA-N 1 0 398.438 2.216 50 30 GEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1ccccc1)C2 ZINC000014534364 570244905 /nfs/dbraw/zinc/24/49/05/570244905.db2.gz HDCYDTPJBUQDKG-SFHVURJKSA-N 1 0 380.492 2.189 50 30 GEEARO C=CCn1ncc(C[NH+]2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)c1C ZINC000095517110 570996097 /nfs/dbraw/zinc/99/60/97/570996097.db2.gz FNBDIUKQNXPQDU-UHFFFAOYSA-N 1 0 394.523 2.387 50 30 GEEARO CCn1c(Cn2cccn2)nnc1C1CC[NH+](Cc2cc(C#N)n(C)c2)CC1 ZINC000091932582 571036684 /nfs/dbraw/zinc/03/66/84/571036684.db2.gz MTUDQIUOZOBUPC-UHFFFAOYSA-N 1 0 378.484 2.133 50 30 GEEARO CN1CCC(CNC(=O)c2ccc(-c3ccc(C#N)nc3)cc2)([NH+](C)C)CC1 ZINC000426420451 231217719 /nfs/dbraw/zinc/21/77/19/231217719.db2.gz CWLDMWOSJXZJFY-UHFFFAOYSA-N 1 0 377.492 2.376 50 30 GEEARO C=CCNC(=O)C[C@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012714231 206245808 /nfs/dbraw/zinc/24/58/08/206245808.db2.gz LJIZHNDHWHAKPJ-NRFANRHFSA-N 1 0 377.488 2.311 50 30 GEEARO C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H]([NH+]1CCC(C)CC1)C2 ZINC000019113511 206250990 /nfs/dbraw/zinc/25/09/90/206250990.db2.gz CBHKMMYRTDRWBJ-GOSISDBHSA-N 1 0 385.556 2.046 50 30 GEEARO C=CCN1CC[C@]2(CN(c3ccc(-c4nc(C)no4)cn3)CC[N@H+]2C)CCC1=O ZINC000095382108 518869937 /nfs/dbraw/zinc/86/99/37/518869937.db2.gz GMYHIUVJPNAEKD-NRFANRHFSA-N 1 0 396.495 2.129 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)cc1F ZINC000102737620 523374422 /nfs/dbraw/zinc/37/44/22/523374422.db2.gz BKHDVAMHLVVYCP-SELCWUDQSA-N 1 0 399.422 2.213 50 30 GEEARO COc1ccc(NC(=[NH2+])NC(=N)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000005986526 524450401 /nfs/dbraw/zinc/45/04/01/524450401.db2.gz SABYEFFUGTUHNJ-UHFFFAOYSA-N 1 0 393.451 2.076 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)c1 ZINC000102864539 525758946 /nfs/dbraw/zinc/75/89/46/525758946.db2.gz DAFJEQQAOVMFJF-WOOAAIBNSA-N 1 0 395.459 2.464 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)c1 ZINC000019582770 525781596 /nfs/dbraw/zinc/78/15/96/525781596.db2.gz CXFITLZBXHTPFV-SFHVURJKSA-N 1 0 381.432 2.230 50 30 GEEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1 ZINC000102744034 527602586 /nfs/dbraw/zinc/60/25/86/527602586.db2.gz MCSIGRWTQPTVAX-SELCWUDQSA-N 1 0 382.464 2.020 50 30 GEEARO COc1nccc(N2CCC([N@@H+]3CCC[C@H](C(=O)N4CCCC4)C3)CC2)c1C#N ZINC000071753887 570282796 /nfs/dbraw/zinc/28/27/96/570282796.db2.gz ZSPDNTGVWIKUAT-KRWDZBQOSA-N 1 0 397.523 2.265 50 30 GEEARO COc1nccc(N2CCC([N@@H+]3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)c1C#N ZINC000071753888 570282834 /nfs/dbraw/zinc/28/28/34/570282834.db2.gz ZSPDNTGVWIKUAT-QGZVFWFLSA-N 1 0 397.523 2.265 50 30 GEEARO COc1ccc(NC(=O)[C@@H]2c3cccc[n+]3CC(=O)N2c2ccccc2O)cc1 ZINC000005006568 570394675 /nfs/dbraw/zinc/39/46/75/570394675.db2.gz IOEKUISBUUFXIL-NRFANRHFSA-O 1 0 390.419 2.415 50 30 GEEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)s1 ZINC000006812782 570617203 /nfs/dbraw/zinc/61/72/03/570617203.db2.gz VOPWWKUNDVMPPF-HNNXBMFYSA-N 1 0 386.477 2.295 50 30 GEEARO Cc1ccc(CN(CC(=O)N2CC[NH2+]CC2)C(=O)c2cccc(C#N)c2)cc1C ZINC000033032910 570670027 /nfs/dbraw/zinc/67/00/27/570670027.db2.gz WSBQAAMBQBFYDA-UHFFFAOYSA-N 1 0 390.487 2.249 50 30 GEEARO N#CCSc1ccccc1NC(=O)CN1CC[C@H](OCC[NH+]2CCCC2)C1 ZINC000084506034 571020089 /nfs/dbraw/zinc/02/00/89/571020089.db2.gz VZULDOSHDFQTAB-KRWDZBQOSA-N 1 0 388.537 2.427 50 30 GEEARO N#Cc1ccccc1-c1ccc(C(=O)NCC[N@H+]2CCC[C@H](C(N)=O)C2)cc1 ZINC000426640411 231247623 /nfs/dbraw/zinc/24/76/23/231247623.db2.gz PFVYTBZDDJLPGQ-IBGZPJMESA-N 1 0 376.460 2.152 50 30 GEEARO N#Cc1ccc(N2CCC[C@@H]([NH2+]Cc3cnc(N4CCOCC4)nc3)C2)c(F)c1 ZINC000068991216 136155896 /nfs/dbraw/zinc/15/58/96/136155896.db2.gz DUJPQGCPMKJOTM-GOSISDBHSA-N 1 0 396.470 2.083 50 30 GEEARO C=CCOC[C@H](O)C[NH2+][C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160724 518995470 /nfs/dbraw/zinc/99/54/70/518995470.db2.gz ILWKYBQHDDJWRK-CVEARBPZSA-N 1 0 376.413 2.495 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)c(C)c1 ZINC000102699928 523375644 /nfs/dbraw/zinc/37/56/44/523375644.db2.gz GJDPGCRUCNGDBR-WOOAAIBNSA-N 1 0 395.459 2.382 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)cc1F ZINC000102737623 523375777 /nfs/dbraw/zinc/37/57/77/523375777.db2.gz BKHDVAMHLVVYCP-GHNGSUTGSA-N 1 0 399.422 2.213 50 30 GEEARO COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013736049 525218096 /nfs/dbraw/zinc/21/80/96/525218096.db2.gz SJCHNLPJPJQIGM-GOSISDBHSA-N 1 0 398.463 2.175 50 30 GEEARO COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH3+])cc1OC ZINC000019848386 525389967 /nfs/dbraw/zinc/38/99/67/525389967.db2.gz JAYFDPAOMSETEX-SFHVURJKSA-N 1 0 382.416 2.241 50 30 GEEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccco2)s1 ZINC000017995141 526690372 /nfs/dbraw/zinc/69/03/72/526690372.db2.gz YSLSYZMVGWMNQV-AWEZNQCLSA-N 1 0 375.450 2.493 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(F)c2)c(C)n1 ZINC000102735978 527218802 /nfs/dbraw/zinc/21/88/02/527218802.db2.gz DQLAJIYTOXWRHF-GHNGSUTGSA-N 1 0 398.438 2.216 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)c(C)n1 ZINC000020713950 527223185 /nfs/dbraw/zinc/22/31/85/527223185.db2.gz YHJBUHWQIBXBHY-INIZCTEOSA-N 1 0 386.477 2.295 50 30 GEEARO N#Cc1ccc(C(=O)N2CCC([N@@H+]3CCC[C@H](C(=O)NC4CC4)C3)CC2)cc1 ZINC000071738829 570280827 /nfs/dbraw/zinc/28/08/27/570280827.db2.gz FRVDDXZBBRNOJD-SFHVURJKSA-N 1 0 380.492 2.153 50 30 GEEARO N#CCc1ccc(OC[C@H](O)C[NH2+]Cc2ccc(CN3CCOCC3)cc2)cc1 ZINC000023717741 570330002 /nfs/dbraw/zinc/33/00/02/570330002.db2.gz YGZBNHMIULRDRN-JOCHJYFZSA-N 1 0 395.503 2.114 50 30 GEEARO COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)ON=C1C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000004455840 570375589 /nfs/dbraw/zinc/37/55/89/570375589.db2.gz GYQMOMSUCSNDRP-BETUJISGSA-N 1 0 376.413 2.439 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(F)c2)c(C)n1 ZINC000013683895 570668740 /nfs/dbraw/zinc/66/87/40/570668740.db2.gz QBVWIVCMIWCPTD-GOSISDBHSA-N 1 0 398.438 2.372 50 30 GEEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH2+]CCO)[C@H]2c2cccs2)cc1 ZINC000015079956 570879298 /nfs/dbraw/zinc/87/92/98/570879298.db2.gz ANMCSJCVOHXCEF-KRWDZBQOSA-N 1 0 386.473 2.217 50 30 GEEARO CCOC(=O)[C@]1(O)C[N+]2(CC(=O)c3ccc(Br)cc3)CCC1CC2 ZINC000001748699 531503598 /nfs/dbraw/zinc/50/35/98/531503598.db2.gz SJGLYHOKOVOGHA-JMARDNNUSA-N 1 0 397.289 2.166 50 30 GEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1ccc(C)cc1)C2 ZINC000014751574 206247788 /nfs/dbraw/zinc/24/77/88/206247788.db2.gz NECQPMWWTUBSBW-IBGZPJMESA-N 1 0 394.519 2.497 50 30 GEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CCc1ccccc1)C2 ZINC000014750292 206247799 /nfs/dbraw/zinc/24/77/99/206247799.db2.gz VVRPGEIMYGYBQM-IBGZPJMESA-N 1 0 394.519 2.231 50 30 GEEARO C[NH+](C)CCCn1c(N)c(-c2nc3ccccc3[nH]2)c2nc(C#N)c(C#N)nc21 ZINC000000939060 206335321 /nfs/dbraw/zinc/33/53/21/206335321.db2.gz BYIFMVGFGPCNRI-UHFFFAOYSA-N 1 0 385.435 2.252 50 30 GEEARO C[NH+](C)CC(C)(C)CN(CCC#N)S(=O)(=O)c1cccc2nsnc21 ZINC000002024069 206396214 /nfs/dbraw/zinc/39/62/14/206396214.db2.gz NFJQBUZOCYLHDJ-UHFFFAOYSA-N 1 0 381.527 2.183 50 30 GEEARO C[N@@H+]1CCN(C(=O)c2ccc(C#N)cc2)C[C@@]12CCC(=O)N(CC1CC1)CC2 ZINC000095355177 208156781 /nfs/dbraw/zinc/15/67/81/208156781.db2.gz VRZRYFCZILKJBG-QFIPXVFZSA-N 1 0 380.492 2.107 50 30 GEEARO N#Cc1c(N)nc2c(c1[C@@H]1CCC[NH2+]C1)CN(c1ccc3c(c1)OCO3)CC2 ZINC000072159333 136167355 /nfs/dbraw/zinc/16/73/55/136167355.db2.gz QIWLFIQQZIFLTF-CYBMUJFWSA-N 1 0 377.448 2.294 50 30 GEEARO Cc1cc(C)c(C#N)c(N2CC[N@@H+](C)[C@@]3(C2)CCC(=O)N(CC2CC2)CC3)n1 ZINC000092107499 136177674 /nfs/dbraw/zinc/17/76/74/136177674.db2.gz DXBTYXPSFBUNBZ-QFIPXVFZSA-N 1 0 381.524 2.483 50 30 GEEARO C#CCSc1nn2c(nc3c(c2=O)C[N@H+](CCc2ccccc2)CC3)s1 ZINC000015414124 518339607 /nfs/dbraw/zinc/33/96/07/518339607.db2.gz JTUBSSUSNOHKBX-UHFFFAOYSA-N 1 0 382.514 2.477 50 30 GEEARO CCOC(=O)C(C#N)=NOP(N1CCCC1)(N1CCCC1)=[N+]1CCCC1 ZINC000071789900 520399147 /nfs/dbraw/zinc/39/91/47/520399147.db2.gz UPNAYRVTBZMPKB-KNTRCKAVSA-N 1 0 382.425 2.411 50 30 GEEARO CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](CC)CC1 ZINC000002323942 520663778 /nfs/dbraw/zinc/66/37/78/520663778.db2.gz NPGIUMUGNVCOMA-MRXNPFEDSA-N 1 0 380.496 2.295 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)cc1C ZINC000102698734 523372912 /nfs/dbraw/zinc/37/29/12/523372912.db2.gz BVNQTNYWPUUPON-WOOAAIBNSA-N 1 0 395.459 2.382 50 30 GEEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccco1 ZINC000102736385 524295455 /nfs/dbraw/zinc/29/54/55/524295455.db2.gz HPMPUILUOHMEED-HVESIFNPSA-N 1 0 388.395 2.411 50 30 GEEARO COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CC[NH+](C)C ZINC000013725526 524803784 /nfs/dbraw/zinc/80/37/84/524803784.db2.gz LNRAWWBJVRDUHE-SFHVURJKSA-N 1 0 398.463 2.175 50 30 GEEARO COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102737429 525382127 /nfs/dbraw/zinc/38/21/27/525382127.db2.gz ZOYHOWFHNAGOAH-GHNGSUTGSA-N 1 0 398.463 2.018 50 30 GEEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C ZINC000040007689 525403901 /nfs/dbraw/zinc/40/39/01/525403901.db2.gz VQXBRHLVFSDHLP-LJQANCHMSA-N 1 0 384.455 2.354 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)c(C)n1 ZINC000102737839 527218722 /nfs/dbraw/zinc/21/87/22/527218722.db2.gz KJJOXPMNJSQTRW-SELCWUDQSA-N 1 0 380.448 2.077 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)c(C)n1 ZINC000013693276 527223786 /nfs/dbraw/zinc/22/37/86/527223786.db2.gz WTUSVRQLXFXBMU-SFHVURJKSA-N 1 0 395.463 2.018 50 30 GEEARO CC[NH+]1CCN(CCCNC(=O)c2cc(NC(=O)OC(C)(C)C)on2)CC1 ZINC000328592727 529141883 /nfs/dbraw/zinc/14/18/83/529141883.db2.gz WBBLZFHYOJRNRT-UHFFFAOYSA-N 1 0 381.477 2.354 50 30 GEEARO C=CCNS(=O)(=O)c1ccc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000011423465 570224540 /nfs/dbraw/zinc/22/45/40/570224540.db2.gz QWRQKHPJGHQNJN-UHFFFAOYSA-N 1 0 379.526 2.190 50 30 GEEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1 ZINC000036098502 570536693 /nfs/dbraw/zinc/53/66/93/570536693.db2.gz GHZLKJJMLZGCFM-IBGZPJMESA-N 1 0 383.444 2.437 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)cc1F ZINC000013687078 570669156 /nfs/dbraw/zinc/66/91/56/570669156.db2.gz YZKCTJSQXUDLMR-GOSISDBHSA-N 1 0 399.422 2.369 50 30 GEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccco1 ZINC000006412330 570895341 /nfs/dbraw/zinc/89/53/41/570895341.db2.gz PZEPFLSRTGTVFY-GHNGSUTGSA-N 1 0 398.415 2.034 50 30 GEEARO COc1ccccc1[C@@H](C#Cc1ccccc1)N1CC[NH+](CCC(N)=O)CC1 ZINC000096162914 570998882 /nfs/dbraw/zinc/99/88/82/570998882.db2.gz MPDHMZCIQAADJL-OAQYLSRUSA-N 1 0 377.488 2.281 50 30 GEEARO Cn1ccnc1[C@@H](O)C1CC[NH+](CCCC(=O)Nc2ccc(C#N)cc2)CC1 ZINC000244724678 209025394 /nfs/dbraw/zinc/02/53/94/209025394.db2.gz MYMFHLSZFQRGAJ-FQEVSTJZSA-N 1 0 381.480 2.456 50 30 GEEARO C=CCOC[C@H](O)C[NH2+][C@@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160728 518995789 /nfs/dbraw/zinc/99/57/89/518995789.db2.gz ILWKYBQHDDJWRK-HZPDHXFCSA-N 1 0 376.413 2.495 50 30 GEEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H]([NH2+]CCc1cccc(OC)c1)C2 ZINC000019789435 519287754 /nfs/dbraw/zinc/28/77/54/519287754.db2.gz NKSIWZMMLKMQRM-QGZVFWFLSA-N 1 0 382.508 2.469 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)cc1 ZINC000020229185 523554784 /nfs/dbraw/zinc/55/47/84/523554784.db2.gz JCEXFEQHKPUTPG-GOSISDBHSA-N 1 0 381.432 2.230 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(F)c1 ZINC000102749385 526482692 /nfs/dbraw/zinc/48/26/92/526482692.db2.gz NRYZDABQLMKYRU-GROYHEBESA-N 1 0 386.427 2.149 50 30 GEEARO N#CCc1ccc(OC[C@@H](O)C[NH+]2CCC(NC(=O)c3ccccc3)CC2)cc1 ZINC000025305222 526485896 /nfs/dbraw/zinc/48/58/96/526485896.db2.gz OLWLYSJZZRTDPZ-NRFANRHFSA-N 1 0 393.487 2.387 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)c(C)n1 ZINC000102751355 527219232 /nfs/dbraw/zinc/21/92/32/527219232.db2.gz OLADHBXCMCDABO-IBOXJLQUSA-N 1 0 386.477 2.138 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)c(C)n1 ZINC000013725034 527223688 /nfs/dbraw/zinc/22/36/88/527223688.db2.gz ISIUFWHHQRXYNH-GOSISDBHSA-N 1 0 398.438 2.372 50 30 GEEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CCOC(C)C)C2 ZINC000014752664 570245998 /nfs/dbraw/zinc/24/59/98/570245998.db2.gz JSWYRUQRNMFIGH-INIZCTEOSA-N 1 0 392.569 2.130 50 30 GEEARO O=C(C[n+]1ccccc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000004276757 570365188 /nfs/dbraw/zinc/36/51/88/570365188.db2.gz BBCTXIFYRSMEHH-UHFFFAOYSA-N 1 0 395.361 2.250 50 30 GEEARO CC1(C)C(c2ccccc2)[N+](=O)[C@@]2(CCCCCC2=NNC(N)=S)N1O ZINC000005059194 570427062 /nfs/dbraw/zinc/42/70/62/570427062.db2.gz WMPPIWSWHJQNGR-OFBHVFLISA-N 1 0 375.498 2.319 50 30 GEEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccco2)s1 ZINC000006812799 570617019 /nfs/dbraw/zinc/61/70/19/570617019.db2.gz YSLSYZMVGWMNQV-CQSZACIVSA-N 1 0 375.450 2.493 50 30 GEEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)NCc1ccco1 ZINC000032776988 570799533 /nfs/dbraw/zinc/79/95/33/570799533.db2.gz YVFFCBFOCUJIQI-UHFFFAOYSA-N 1 0 389.525 2.494 50 30 GEEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]2c2cccs2)cc1 ZINC000015079951 570879473 /nfs/dbraw/zinc/87/94/73/570879473.db2.gz ANMCSJCVOHXCEF-QGZVFWFLSA-N 1 0 386.473 2.217 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)cc1F ZINC000016736487 570931836 /nfs/dbraw/zinc/93/18/36/570931836.db2.gz OOXXALLULIQKTP-GOSISDBHSA-N 1 0 399.422 2.369 50 30 GEEARO CCOC(=O)[C@@]1(O)C[N+]2(CC(=O)c3ccc(Br)cc3)CCC1CC2 ZINC000001748697 531503419 /nfs/dbraw/zinc/50/34/19/531503419.db2.gz SJGLYHOKOVOGHA-RPLTXICNSA-N 1 0 397.289 2.166 50 30 GEEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H]([NH2+]CCc1ccc(OC)cc1)C2 ZINC000019148107 206251402 /nfs/dbraw/zinc/25/14/02/206251402.db2.gz ZUJXKAWPOIDJFR-KRWDZBQOSA-N 1 0 382.508 2.469 50 30 GEEARO N#Cc1ccccc1-c1ccc(C[N@H+]2C[C@H](CO)[C@H](CN3CCOCC3)C2)o1 ZINC000091351203 208116477 /nfs/dbraw/zinc/11/64/77/208116477.db2.gz JDBJJYURPWVRBN-RTBURBONSA-N 1 0 381.476 2.191 50 30 GEEARO Cc1oc2ncn(CCC[NH+](C)C)c(=O)c2c1C(=O)Nc1ccc(C#N)cc1 ZINC000096134213 208269789 /nfs/dbraw/zinc/26/97/89/208269789.db2.gz BSXCCXOWIPGWJG-UHFFFAOYSA-N 1 0 379.420 2.374 50 30 GEEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(n3cc(C(=O)N(C)CCO)nn3)CC2)CC1 ZINC000015001882 518642237 /nfs/dbraw/zinc/64/22/37/518642237.db2.gz JJWAFUCUGAQHKF-GOSISDBHSA-N 1 0 387.528 2.282 50 30 GEEARO C=CCN1CC[C@]2(CN(Cc3ccc4nsnc4c3)CC[N@H+]2C)CCC1=O ZINC000095368252 518869371 /nfs/dbraw/zinc/86/93/71/518869371.db2.gz SWZGXBWAPQDCFJ-FQEVSTJZSA-N 1 0 385.537 2.376 50 30 GEEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]CCN(CC)CC)C2 ZINC000019795134 519286628 /nfs/dbraw/zinc/28/66/28/519286628.db2.gz YZAFQEKLNYMWSR-GOSISDBHSA-N 1 0 387.572 2.484 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)cc1 ZINC000020229187 523559731 /nfs/dbraw/zinc/55/97/31/523559731.db2.gz JCEXFEQHKPUTPG-SFHVURJKSA-N 1 0 381.432 2.230 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)c1 ZINC000102884704 525758053 /nfs/dbraw/zinc/75/80/53/525758053.db2.gz JLUQYZSTCGMKRZ-GHNGSUTGSA-N 1 0 381.432 2.074 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(F)cc1 ZINC000013726588 526485103 /nfs/dbraw/zinc/48/51/03/526485103.db2.gz CUVMGUDIVUDDTB-QGZVFWFLSA-N 1 0 386.427 2.306 50 30 GEEARO C=CCN1CC[C@@]2(CN(c3ccc(-c4nc(C)no4)cn3)CC[N@H+]2C)CCC1=O ZINC000108035801 570235002 /nfs/dbraw/zinc/23/50/02/570235002.db2.gz GMYHIUVJPNAEKD-OAQYLSRUSA-N 1 0 396.495 2.129 50 30 GEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1ccc(C)o1)C2 ZINC000014745627 570246061 /nfs/dbraw/zinc/24/60/61/570246061.db2.gz BHGVLKKSRNLQOP-INIZCTEOSA-N 1 0 384.480 2.090 50 30 GEEARO CCOC(=O)N1CCN([C@@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)CC1 ZINC000023375503 570300092 /nfs/dbraw/zinc/30/00/92/570300092.db2.gz SPXPOFOOEUGAKO-JOCHJYFZSA-N 1 0 399.535 2.159 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccn2)cc1 ZINC000005408681 570585920 /nfs/dbraw/zinc/58/59/20/570585920.db2.gz XVXHVHTWKBGBJD-LFVOPCPISA-N 1 0 395.459 2.464 50 30 GEEARO C=CCN1C(=O)[C@]2(C[N@@H+](C)C[C@@]23c2cc(Cl)ccc2NC3=O)SC1=S ZINC000097944011 570745484 /nfs/dbraw/zinc/74/54/84/570745484.db2.gz YVMVNEKNBKXNJB-IRXDYDNUSA-N 1 0 393.921 2.260 50 30 GEEARO Cc1cc(C(=O)C[N+]23CCN(CC2)CC3)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000012546385 570847790 /nfs/dbraw/zinc/84/77/90/570847790.db2.gz IEXFDLHVZYCAGU-LJQANCHMSA-N 1 0 396.511 2.274 50 30 GEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@H]12 ZINC000004045194 570924418 /nfs/dbraw/zinc/92/44/18/570924418.db2.gz UMIIIYBLSXDHMJ-HZLBELHRSA-N 1 0 381.538 2.467 50 30 GEEARO C[NH+]1CCN(c2ccc(N3CC(=O)C(c4nc5ccccc5[nH]4)=C3N)cc2)CC1 ZINC000015859749 221349036 /nfs/dbraw/zinc/34/90/36/221349036.db2.gz YYPFWPITSYSLTB-UHFFFAOYSA-N 1 0 388.475 2.031 50 30 GEEARO C=CCCC(=O)N1CCC[C@@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020782170 518692828 /nfs/dbraw/zinc/69/28/28/518692828.db2.gz XIQLNOKNWWJHPI-LJQANCHMSA-N 1 0 385.508 2.490 50 30 GEEARO C=CCNC(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)NCCc3ccccc3)C2)CC1 ZINC000011998644 518903150 /nfs/dbraw/zinc/90/31/50/518903150.db2.gz MLGSDUDNPSFINE-HXUWFJFHSA-N 1 0 398.551 2.417 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)c1 ZINC000004334024 525758073 /nfs/dbraw/zinc/75/80/73/525758073.db2.gz IOBYKEWSHYWCSZ-WOOAAIBNSA-N 1 0 395.459 2.464 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccs1 ZINC000102753026 526483827 /nfs/dbraw/zinc/48/38/27/526483827.db2.gz CXOYPMMIVJFMQI-IBOXJLQUSA-N 1 0 388.493 2.461 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1F ZINC000013724526 526485299 /nfs/dbraw/zinc/48/52/99/526485299.db2.gz UWWHVVHUVKAZHG-QGZVFWFLSA-N 1 0 386.427 2.306 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2)c(C)n1 ZINC000102737837 527219287 /nfs/dbraw/zinc/21/92/87/527219287.db2.gz KJJOXPMNJSQTRW-GHNGSUTGSA-N 1 0 380.448 2.077 50 30 GEEARO C=CCn1cc(C[N@H+]2CCC[C@@H](c3nnc(CN4CCCC4)n3C)C2)c(C)n1 ZINC000072429970 570971999 /nfs/dbraw/zinc/97/19/99/570971999.db2.gz JYBVCXUWPHIXIX-GOSISDBHSA-N 1 0 383.544 2.481 50 30 GEEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H]([NH2+]CCc1ccc(OC)cc1)C2 ZINC000019148104 206252550 /nfs/dbraw/zinc/25/25/50/206252550.db2.gz ZUJXKAWPOIDJFR-QGZVFWFLSA-N 1 0 382.508 2.469 50 30 GEEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(n3cc(C(=O)NCCCO)nn3)CC2)CC1 ZINC000014983065 518643091 /nfs/dbraw/zinc/64/30/91/518643091.db2.gz ACLZBDFLXHSAEM-GOSISDBHSA-N 1 0 387.528 2.330 50 30 GEEARO C=CCN1CC[C@@]2(CN(C(=O)CCc3ccsc3)CC[N@H+]2C)CCC1=O ZINC000095378403 518867689 /nfs/dbraw/zinc/86/76/89/518867689.db2.gz RCJOSSJLVKRGMI-HXUWFJFHSA-N 1 0 375.538 2.392 50 30 GEEARO C=CCN1CC[C@]2(CN(Cc3snnc3C(C)C)CC[N@@H+]2C)CCC1=O ZINC000091893946 518870708 /nfs/dbraw/zinc/87/07/08/518870708.db2.gz JPRJYWAJNOZIMC-IBGZPJMESA-N 1 0 377.558 2.346 50 30 GEEARO COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102865760 524108432 /nfs/dbraw/zinc/10/84/32/524108432.db2.gz CIYWARQOIHKVJP-LFVOPCPISA-N 1 0 395.459 2.464 50 30 GEEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccn1 ZINC000102753110 524296189 /nfs/dbraw/zinc/29/61/89/524296189.db2.gz YHBPVZOGEDZBHQ-GHNGSUTGSA-N 1 0 399.422 2.213 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(F)c1 ZINC000013692990 526484911 /nfs/dbraw/zinc/48/49/11/526484911.db2.gz OYCYVPLBPHIORI-QGZVFWFLSA-N 1 0 386.427 2.306 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(F)cc1 ZINC000013726584 526485239 /nfs/dbraw/zinc/48/52/39/526485239.db2.gz CUVMGUDIVUDDTB-KRWDZBQOSA-N 1 0 386.427 2.306 50 30 GEEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccco1 ZINC000100584477 527175100 /nfs/dbraw/zinc/17/51/00/527175100.db2.gz SBCKLMVYFVGBFP-BDBAMQCISA-N 1 0 394.431 2.219 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)c(C)n1 ZINC000102751922 527218576 /nfs/dbraw/zinc/21/85/76/527218576.db2.gz IGCNVRJYYJISLL-SELCWUDQSA-N 1 0 398.438 2.216 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)c(C)n1 ZINC000102743556 527218858 /nfs/dbraw/zinc/21/88/58/527218858.db2.gz DKMLIMBDZXKGEY-LFVOPCPISA-N 1 0 394.475 2.467 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)c(C)n1 ZINC000013734636 527222531 /nfs/dbraw/zinc/22/25/31/527222531.db2.gz GMWDQWVWAJFQFV-GOSISDBHSA-N 1 0 395.463 2.018 50 30 GEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([N@H+](C)Cc1ccco1)C2 ZINC000014732154 570245694 /nfs/dbraw/zinc/24/56/94/570245694.db2.gz SJEXFFXTTRIQKQ-MRXNPFEDSA-N 1 0 384.480 2.124 50 30 GEEARO CC(C)c1nc(N2CCN(C(=O)C[NH+]3CCCC3)CC2)c(C#N)c2c1CCC2 ZINC000006759881 570574737 /nfs/dbraw/zinc/57/47/37/570574737.db2.gz DDDPXOUEWYXYJJ-UHFFFAOYSA-N 1 0 381.524 2.310 50 30 GEEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)s1 ZINC000006812798 570617198 /nfs/dbraw/zinc/61/71/98/570617198.db2.gz VOPWWKUNDVMPPF-OAHLLOKOSA-N 1 0 386.477 2.295 50 30 GEEARO C=CCN1C(=O)C(=C2c3ccccc3N(CN3CCCCC3)C2=O)NC1=S ZINC000101241614 206227886 /nfs/dbraw/zinc/22/78/86/206227886.db2.gz CHOGPYVVDUOIBE-MSUUIHNZSA-N 1 0 382.489 2.090 50 30 GEEARO C[C@H](CN(CC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C#N)cc1)c1ccccc1 ZINC000015864127 207064822 /nfs/dbraw/zinc/06/48/22/207064822.db2.gz QSRNBQPYFNSBGM-GOSISDBHSA-N 1 0 390.487 2.236 50 30 GEEARO C=CCOc1c(Br)cc(C[NH2+]CCN2CCOCC2)cc1OC ZINC000019872453 519002381 /nfs/dbraw/zinc/00/23/81/519002381.db2.gz NQSUJBBNUZUAIF-UHFFFAOYSA-N 1 0 385.302 2.444 50 30 GEEARO CC(=O)Nc1ccc(S(=O)(=O)NCC#CC[N@@H+](C)Cc2ccccc2)cc1 ZINC000090590661 519731014 /nfs/dbraw/zinc/73/10/14/519731014.db2.gz XOYWPNSQQYGEAE-UHFFFAOYSA-N 1 0 385.489 2.059 50 30 GEEARO CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccc(OCC)cc2)[nH]c1=O ZINC000032524203 520716288 /nfs/dbraw/zinc/71/62/88/520716288.db2.gz RLHOZZKZTMCNDL-UHFFFAOYSA-N 1 0 387.440 2.031 50 30 GEEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccnc1 ZINC000102735500 524295653 /nfs/dbraw/zinc/29/56/53/524295653.db2.gz NSSNUYNGWYOSDN-GHNGSUTGSA-N 1 0 399.422 2.213 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(F)c1 ZINC000102749381 526483153 /nfs/dbraw/zinc/48/31/53/526483153.db2.gz NRYZDABQLMKYRU-HVESIFNPSA-N 1 0 386.427 2.149 50 30 GEEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1 ZINC000013732491 527605200 /nfs/dbraw/zinc/60/52/00/527605200.db2.gz BGHBRMCQGJUTMX-GOSISDBHSA-N 1 0 382.464 2.177 50 30 GEEARO O=C(C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@H]1c1ccccc1)c1ccccc1 ZINC000019932464 527672645 /nfs/dbraw/zinc/67/26/45/527672645.db2.gz AGDGUZBFINILBQ-IBGZPJMESA-N 1 0 380.444 2.237 50 30 GEEARO CCOC(=O)N1CCN([C@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)CC1 ZINC000023375505 570300022 /nfs/dbraw/zinc/30/00/22/570300022.db2.gz SPXPOFOOEUGAKO-QFIPXVFZSA-N 1 0 399.535 2.159 50 30 GEEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)NCC(F)(F)F ZINC000032777085 570394811 /nfs/dbraw/zinc/39/48/11/570394811.db2.gz NAFCWUZURKTIHK-UHFFFAOYSA-N 1 0 391.463 2.263 50 30 GEEARO CCc1nc(N2CCN(C(=O)C[NH2+]C(C)C)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000006760775 570575640 /nfs/dbraw/zinc/57/56/40/570575640.db2.gz YHAVHGUYWCZENE-UHFFFAOYSA-N 1 0 399.539 2.014 50 30 GEEARO CCCCCCCCCn1c(NCC[NH+](C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000001762052 209339096 /nfs/dbraw/zinc/33/90/96/209339096.db2.gz PFTFPSMFNUEQAP-UHFFFAOYSA-N 1 0 378.521 2.147 50 30 GEEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccncc1 ZINC000102746578 524296427 /nfs/dbraw/zinc/29/64/27/524296427.db2.gz XCUKWZZEZOULRS-GHNGSUTGSA-N 1 0 399.422 2.213 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)c1 ZINC000019582753 525783752 /nfs/dbraw/zinc/78/37/52/525783752.db2.gz HUOZCFJDNODAIQ-SFHVURJKSA-N 1 0 381.432 2.230 50 30 GEEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccco1 ZINC000100584482 527175660 /nfs/dbraw/zinc/17/56/60/527175660.db2.gz SBCKLMVYFVGBFP-CQGUWYRNSA-N 1 0 394.431 2.219 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)c(C)n1 ZINC000020713954 527222481 /nfs/dbraw/zinc/22/24/81/527222481.db2.gz YHJBUHWQIBXBHY-MRXNPFEDSA-N 1 0 386.477 2.295 50 30 GEEARO O=C(C1=C(O)C(=O)N(CCN2CC[NH2+]CC2)[C@H]1c1ccccc1)c1ccccc1 ZINC000019898603 527671721 /nfs/dbraw/zinc/67/17/21/527671721.db2.gz VMSZINFOPYWGLL-FQEVSTJZSA-N 1 0 391.471 2.170 50 30 GEEARO C=CCn1c2cc3c(cc2cc(C[NH2+]CCCN2CCOCC2)c1=O)CCC3 ZINC000011839460 570234270 /nfs/dbraw/zinc/23/42/70/570234270.db2.gz PLOVLMFUPKLPJQ-UHFFFAOYSA-N 1 0 381.520 2.488 50 30 GEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1cccc(F)c1)C2 ZINC000014538793 570244932 /nfs/dbraw/zinc/24/49/32/570244932.db2.gz MPOXUJYPQVIDFW-SFHVURJKSA-N 1 0 398.482 2.328 50 30 GEEARO CC1(C)C(c2ccccc2)[N+](=O)[C@]2(CCCCCC2=NNC(N)=S)N1O ZINC000005059192 570427050 /nfs/dbraw/zinc/42/70/50/570427050.db2.gz WMPPIWSWHJQNGR-SQVRNEIYSA-N 1 0 375.498 2.319 50 30 GEEARO C#CCOC[C@H](O)C[N@@H+](Cc1ccc(OC)cc1)Cc1ccc2c(c1)OCO2 ZINC000036102350 570538890 /nfs/dbraw/zinc/53/88/90/570538890.db2.gz ANTNSJYXBQYNKD-LJQANCHMSA-N 1 0 383.444 2.437 50 30 GEEARO CCn1c2ccccc2nc1-c1c(N)n(CC[NH+](C)C)c2nc(C#N)c(C#N)nc12 ZINC000000943955 570732100 /nfs/dbraw/zinc/73/21/00/570732100.db2.gz AWRYXVYBOLDVQM-UHFFFAOYSA-N 1 0 399.462 2.355 50 30 GEEARO Cc1cc(C(=O)C[N+]23CCN(CC2)CC3)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000003427948 570866994 /nfs/dbraw/zinc/86/69/94/570866994.db2.gz IEXFDLHVZYCAGU-IBGZPJMESA-N 1 0 396.511 2.274 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)cc1C ZINC000104235081 570898542 /nfs/dbraw/zinc/89/85/42/570898542.db2.gz MXKRCSRERBEHJN-WOOAAIBNSA-N 1 0 395.459 2.382 50 30 GEEARO C[N@H+]1C[C@H]2[C@@H](C1)[C@@H](c1ccc(C#CCCO)cc1)N[C@]2(CO)c1ccccc1 ZINC000065492037 571001122 /nfs/dbraw/zinc/00/11/22/571001122.db2.gz ZXWMNGAJPCDWTQ-UEQSERJNSA-N 1 0 376.500 2.130 50 30 GEEARO N#Cc1ccc(C(=O)N2CCC([N@@H+]3CCC[C@@H](C(=O)NC4CC4)C3)CC2)cc1 ZINC000071738830 211053744 /nfs/dbraw/zinc/05/37/44/211053744.db2.gz FRVDDXZBBRNOJD-GOSISDBHSA-N 1 0 380.492 2.153 50 30 GEEARO C[N@@H+]1CCc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)c(C#N)cc2C1 ZINC000019683187 210281071 /nfs/dbraw/zinc/28/10/71/210281071.db2.gz SVHLQOSBDIVNCQ-UHFFFAOYSA-N 1 0 396.472 2.078 50 30 GEEARO CN(CCC[N@H+](C)CCCNC(=O)c1ccc(/C=N/O)nc1)Cc1ccccc1 ZINC000005025493 522770022 /nfs/dbraw/zinc/77/00/22/522770022.db2.gz ZGWMOSSZJKBYAW-KOEQRZSOSA-N 1 0 397.523 2.464 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)cc1C ZINC000102523467 523375869 /nfs/dbraw/zinc/37/58/69/523375869.db2.gz IKUQUAZQLYPXGY-LFVOPCPISA-N 1 0 395.459 2.382 50 30 GEEARO COc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102537892 525215542 /nfs/dbraw/zinc/21/55/42/525215542.db2.gz KEKKVJVBJOLKND-LFVOPCPISA-N 1 0 395.459 2.464 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)c1 ZINC000102864535 525757552 /nfs/dbraw/zinc/75/75/52/525757552.db2.gz DAFJEQQAOVMFJF-LFVOPCPISA-N 1 0 395.459 2.464 50 30 GEEARO O=C1CC(c2ccc(Cl)c(Cl)c2)CC(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000100138943 526960184 /nfs/dbraw/zinc/96/01/84/526960184.db2.gz NSKLGDSSSZTONS-UHFFFAOYSA-N 1 0 396.318 2.388 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)c(C)n1 ZINC000013734633 527222947 /nfs/dbraw/zinc/22/29/47/527222947.db2.gz GMWDQWVWAJFQFV-SFHVURJKSA-N 1 0 395.463 2.018 50 30 GEEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccs1 ZINC000013724393 527606182 /nfs/dbraw/zinc/60/61/82/527606182.db2.gz RUGYIJTTZZGALW-MRXNPFEDSA-N 1 0 388.493 2.238 50 30 GEEARO O=C(C1=C(O)C(=O)N(CCN2CC[NH2+]CC2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000022872481 527672356 /nfs/dbraw/zinc/67/23/56/527672356.db2.gz VMSZINFOPYWGLL-HXUWFJFHSA-N 1 0 391.471 2.170 50 30 GEEARO C=CCN1CC[C@@]2(CN(Cc3nc(-c4ccco4)no3)CC[N@H+]2C)CCC1=O ZINC000107409008 570233168 /nfs/dbraw/zinc/23/31/68/570233168.db2.gz WJULYYBCJXVYPJ-HXUWFJFHSA-N 1 0 385.468 2.014 50 30 GEEARO C#CCOC[C@H](O)C[N@H+](Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1 ZINC000036098504 570536360 /nfs/dbraw/zinc/53/63/60/570536360.db2.gz GHZLKJJMLZGCFM-LJQANCHMSA-N 1 0 383.444 2.437 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)c1 ZINC000005408696 570585693 /nfs/dbraw/zinc/58/56/93/570585693.db2.gz RBNJLZNHNYAAFK-SELCWUDQSA-N 1 0 381.432 2.074 50 30 GEEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccco1 ZINC000006812764 570617077 /nfs/dbraw/zinc/61/70/77/570617077.db2.gz FPYQKQYJYQTQOG-GOSISDBHSA-N 1 0 394.431 2.376 50 30 GEEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccco1 ZINC000013688174 570668675 /nfs/dbraw/zinc/66/86/75/570668675.db2.gz CTKPDVNALASOLQ-KRWDZBQOSA-N 1 0 386.452 2.160 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)cc1F ZINC000013687082 570669109 /nfs/dbraw/zinc/66/91/09/570669109.db2.gz YZKCTJSQXUDLMR-SFHVURJKSA-N 1 0 399.422 2.369 50 30 GEEARO COc1cccc([C@@H](CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)[NH+](C)C)c1 ZINC000023179975 570943136 /nfs/dbraw/zinc/94/31/36/570943136.db2.gz WAGUIADJGJNNIU-HXUWFJFHSA-N 1 0 396.491 2.224 50 30 GEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccco1 ZINC000020192543 210321777 /nfs/dbraw/zinc/32/17/77/210321777.db2.gz JZGYQSNHJCDODD-SFHVURJKSA-N 1 0 398.415 2.191 50 30 GEEARO C=CCn1cc(CN2CC[N@H+](C)C3(CCN(C(=O)OC(C)C)CC3)C2)cn1 ZINC000067920390 519277081 /nfs/dbraw/zinc/27/70/81/519277081.db2.gz CLOYCMIZUHLQSU-UHFFFAOYSA-N 1 0 375.517 2.196 50 30 GEEARO C[NH+]1CCC(N2CCC[C@@H](NC(=O)c3cccc(C#CC(C)(C)O)c3)C2)CC1 ZINC000011760219 523767598 /nfs/dbraw/zinc/76/75/98/523767598.db2.gz QPZIRZOYZIXOON-HXUWFJFHSA-N 1 0 383.536 2.097 50 30 GEEARO COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102745652 524169217 /nfs/dbraw/zinc/16/92/17/524169217.db2.gz QZEDOCDVPPWQQT-GHNGSUTGSA-N 1 0 398.463 2.018 50 30 GEEARO COc1ccccc1[C@H]1C(C(=O)c2ccncc2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000102861476 524803625 /nfs/dbraw/zinc/80/36/25/524803625.db2.gz YVFVYVNLPQWBQF-WOOAAIBNSA-N 1 0 395.459 2.464 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)c1 ZINC000019582750 525783238 /nfs/dbraw/zinc/78/32/38/525783238.db2.gz HUOZCFJDNODAIQ-GOSISDBHSA-N 1 0 381.432 2.230 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1F ZINC000102751405 526483007 /nfs/dbraw/zinc/48/30/07/526483007.db2.gz CKWQEOKIIUAQLF-GROYHEBESA-N 1 0 386.427 2.149 50 30 GEEARO CN1CC[NH+]([C@@H]2CCN(Cc3ccccc3C#Cc3ccccc3)C[C@H]2O)CC1 ZINC000020601005 570283562 /nfs/dbraw/zinc/28/35/62/570283562.db2.gz UTXQBVRCEDYZMQ-JWQCQUIFSA-N 1 0 389.543 2.269 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccn2)c(C)n1 ZINC000013685513 570667981 /nfs/dbraw/zinc/66/79/81/570667981.db2.gz LSZMFNXDJVQUHB-SFHVURJKSA-N 1 0 395.463 2.018 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)cc1F ZINC000013691435 570669148 /nfs/dbraw/zinc/66/91/48/570669148.db2.gz CUWFPQUKIZTUNU-GOSISDBHSA-N 1 0 399.422 2.369 50 30 GEEARO CC1CCC2(CC1)NC(=O)N(CN(CC[NH+](C)C)Cc1ccc(C#N)cc1)C2=O ZINC000060061407 570864741 /nfs/dbraw/zinc/86/47/41/570864741.db2.gz BPCGCXNFOSBROK-UHFFFAOYSA-N 1 0 397.523 2.380 50 30 GEEARO N#Cc1ccccc1NC(=O)CC[N@@H+]1CCCN(Cc2noc(C3CC3)n2)CC1 ZINC000106150684 570949364 /nfs/dbraw/zinc/94/93/64/570949364.db2.gz VTSVJMDTUQLAMZ-UHFFFAOYSA-N 1 0 394.479 2.355 50 30 GEEARO C[NH+](C)C[C@]1(CO)CCCN(C(=O)c2ccc(-c3ncccc3C#N)cc2)C1 ZINC000426503604 231231134 /nfs/dbraw/zinc/23/11/34/231231134.db2.gz TYBWTQJRUHMKMM-JOCHJYFZSA-N 1 0 378.476 2.397 50 30 GEEARO N#Cc1cccc(CN2CCC([N@@H+]3CCC[C@@H](C(=O)N4CCOCC4)C3)CC2)c1 ZINC000067847633 211024419 /nfs/dbraw/zinc/02/44/19/211024419.db2.gz CSZOKYZLBKLWJK-OAQYLSRUSA-N 1 0 396.535 2.093 50 30 GEEARO CC(C)c1ccc(C#N)c(N2CC[C@H]([NH+]3CCN(C)CC3)[C@H](CCCO)C2)n1 ZINC000091914830 136177409 /nfs/dbraw/zinc/17/74/09/136177409.db2.gz DCFHIOOUYQQFJQ-CTNGQTDRSA-N 1 0 385.556 2.291 50 30 GEEARO N#Cc1ccc(CN2CCC([N@@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)cc1 ZINC000067587682 222149048 /nfs/dbraw/zinc/14/90/48/222149048.db2.gz WCKVBACVRABSMZ-NRFANRHFSA-N 1 0 396.535 2.093 50 30 GEEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)cc1 ZINC000102734419 520843775 /nfs/dbraw/zinc/84/37/75/520843775.db2.gz WLWNMXDCCXQOAE-LFVOPCPISA-N 1 0 395.459 2.464 50 30 GEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccco1 ZINC000006412306 521755688 /nfs/dbraw/zinc/75/56/88/521755688.db2.gz PZEPFLSRTGTVFY-SELCWUDQSA-N 1 0 398.415 2.034 50 30 GEEARO COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000005445214 522952690 /nfs/dbraw/zinc/95/26/90/522952690.db2.gz WIVZOJBRCPFUMR-WOOAAIBNSA-N 1 0 396.443 2.384 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccccc1 ZINC000102736882 526483480 /nfs/dbraw/zinc/48/34/80/526483480.db2.gz VFXOMFBOBFWQEG-SELCWUDQSA-N 1 0 382.464 2.400 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(F)c1 ZINC000013692989 526485232 /nfs/dbraw/zinc/48/52/32/526485232.db2.gz OYCYVPLBPHIORI-KRWDZBQOSA-N 1 0 386.427 2.306 50 30 GEEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH2+][C@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@H]12 ZINC000409414359 526892272 /nfs/dbraw/zinc/89/22/72/526892272.db2.gz UMIIIYBLSXDHMJ-JGFIGGHZSA-N 1 0 381.538 2.467 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)c(C)n1 ZINC000013725030 527223147 /nfs/dbraw/zinc/22/31/47/527223147.db2.gz ISIUFWHHQRXYNH-SFHVURJKSA-N 1 0 398.438 2.372 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2)c(C)n1 ZINC000013719004 527223504 /nfs/dbraw/zinc/22/35/04/527223504.db2.gz UUQJUBRIBUJABU-SFHVURJKSA-N 1 0 380.448 2.233 50 30 GEEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccs1 ZINC000013724390 527606518 /nfs/dbraw/zinc/60/65/18/527606518.db2.gz RUGYIJTTZZGALW-INIZCTEOSA-N 1 0 388.493 2.238 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccn2)cc1 ZINC000005408691 570585947 /nfs/dbraw/zinc/58/59/47/570585947.db2.gz XVXHVHTWKBGBJD-WOOAAIBNSA-N 1 0 395.459 2.464 50 30 GEEARO C#CCOc1ccccc1[C@@H]1NC(=[NH2+])Nc2nc3cc4c(cc3n21)OCCCO4 ZINC000012506963 570822800 /nfs/dbraw/zinc/82/28/00/570822800.db2.gz BDMADDLUNFKFAM-LJQANCHMSA-N 1 0 389.415 2.306 50 30 GEEARO COc1ccccc1[C@H](C#Cc1ccccc1)N1CC[NH+](CCC(N)=O)CC1 ZINC000096162915 570998874 /nfs/dbraw/zinc/99/88/74/570998874.db2.gz MPDHMZCIQAADJL-NRFANRHFSA-N 1 0 377.488 2.281 50 30 GEEARO N#Cc1ccc(-c2ccc(C(=O)N3C[C@H](O)[C@@H]([NH+]4CCCCC4)C3)cc2)cn1 ZINC000426405431 231216705 /nfs/dbraw/zinc/21/67/05/231216705.db2.gz AYRCEEJNXUXSFQ-SFTDATJTSA-N 1 0 376.460 2.291 50 30 GEEARO C[C@@H](CN(CC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C#N)cc1)c1ccccc1 ZINC000015864126 210176276 /nfs/dbraw/zinc/17/62/76/210176276.db2.gz QSRNBQPYFNSBGM-SFHVURJKSA-N 1 0 390.487 2.236 50 30 GEEARO COC(=O)C1=C(CCO)C2=C3C1C(=O)[C@@H]1C[C@H]4[N@H+](C[C@@H](CCC2=O)[C@@]34C)C[C@H]1C ZINC000199346626 291115169 /nfs/dbraw/zinc/11/51/69/291115169.db2.gz VNGVJVLIJHNWFZ-UHCAAFETSA-N 1 0 399.487 2.300 50 30 GEEARO C=CCNC(=O)C[C@@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012714236 209165250 /nfs/dbraw/zinc/16/52/50/209165250.db2.gz LJIZHNDHWHAKPJ-OAQYLSRUSA-N 1 0 377.488 2.311 50 30 GEEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020057981 520659214 /nfs/dbraw/zinc/65/92/14/520659214.db2.gz UNFQHSBGJPWFLP-SFHVURJKSA-N 1 0 376.453 2.330 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)cc1F ZINC000102738692 523375931 /nfs/dbraw/zinc/37/59/31/523375931.db2.gz ZYLRYOHWCPDLDH-GHNGSUTGSA-N 1 0 399.422 2.213 50 30 GEEARO COc1ccc2c(c1)OC[C@]1(CO)C[N@@H+](Cc3ccc(C#CCO)cc3)C[C@H]21 ZINC000095370469 525569431 /nfs/dbraw/zinc/56/94/31/525569431.db2.gz IGFFFXJKNIAQPQ-FYYLOGMGSA-N 1 0 379.456 2.010 50 30 GEEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)s1 ZINC000102857346 526687728 /nfs/dbraw/zinc/68/77/28/526687728.db2.gz SXWRRXVJXQTJIA-DPEHCCBOSA-N 1 0 386.477 2.138 50 30 GEEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)s1 ZINC000004311904 526690093 /nfs/dbraw/zinc/69/00/93/526690093.db2.gz NIASVLGXCXGFEI-HNNXBMFYSA-N 1 0 386.477 2.295 50 30 GEEARO CCCCCCCC[n+]1cccc(C(=O)N2c3c([nH]c(N)nc3=O)NC[C@H]2C)c1 ZINC000135660042 570371663 /nfs/dbraw/zinc/37/16/63/570371663.db2.gz VCMOOOZSVBOHRO-OAHLLOKOSA-O 1 0 399.519 2.461 50 30 GEEARO CCc1ccc(CN(CC(=O)N2CC[NH2+]CC2)C(=O)c2ccc(C#N)cc2)cc1 ZINC000033032758 570670058 /nfs/dbraw/zinc/67/00/58/570670058.db2.gz OHYRSJBSFRNYRO-UHFFFAOYSA-N 1 0 390.487 2.195 50 30 GEEARO Cc1c(NC(=N)NC(=[NH2+])Nc2ccc(C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000022203611 570801404 /nfs/dbraw/zinc/80/14/04/570801404.db2.gz GZKGREMOSIIBIZ-UHFFFAOYSA-N 1 0 377.452 2.376 50 30 GEEARO C=CCN1CC[C@]2(CN(Cc3nc(-c4ccco4)no3)CC[N@H+]2C)CCC1=O ZINC000091637106 570984657 /nfs/dbraw/zinc/98/46/57/570984657.db2.gz WJULYYBCJXVYPJ-FQEVSTJZSA-N 1 0 385.468 2.014 50 30 GEEARO C[NH+](C)Cc1c2ccccc2oc1C(=O)NCCOc1ccc(C(=O)NO)cc1 ZINC000006716700 209671244 /nfs/dbraw/zinc/67/12/44/209671244.db2.gz MAUCONCHVWBMHK-UHFFFAOYSA-N 1 0 397.431 2.422 50 30 in-man GEEARO C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H]([NH+]1CCC(C)CC1)C2 ZINC000019113513 209172000 /nfs/dbraw/zinc/17/20/00/209172000.db2.gz CBHKMMYRTDRWBJ-SFHVURJKSA-N 1 0 385.556 2.046 50 30 GEEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]CCSC)C2 ZINC000014743049 209166083 /nfs/dbraw/zinc/16/60/83/209166083.db2.gz XZZRSLUUMIWDOH-CQSZACIVSA-N 1 0 380.583 2.068 50 30 GEEARO CC(C)N1C(=O)N(C)C2(CC[NH+](Cc3ccc(C#CC(C)(C)O)cc3)CC2)C1=O ZINC000014743345 209165850 /nfs/dbraw/zinc/16/58/50/209165850.db2.gz MLFMZAHBYNIQDZ-UHFFFAOYSA-N 1 0 397.519 2.446 50 30 GEEARO C[N@@H+]1CCN(C(=O)c2ccc(C#N)cc2)C[C@]12CCC(=O)N(CC1CC1)CC2 ZINC000095355178 211222505 /nfs/dbraw/zinc/22/25/05/211222505.db2.gz VRZRYFCZILKJBG-JOCHJYFZSA-N 1 0 380.492 2.107 50 30 GEEARO CC(C)(C)NC(=O)COc1ccc(-c2c(C#N)c(N)nc3c2C[NH2+]CC3)cc1 ZINC000072133290 211073307 /nfs/dbraw/zinc/07/33/07/211073307.db2.gz KIAYGVARILZWGY-UHFFFAOYSA-N 1 0 379.464 2.142 50 30 GEEARO COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102745655 524104865 /nfs/dbraw/zinc/10/48/65/524104865.db2.gz QZEDOCDVPPWQQT-SELCWUDQSA-N 1 0 398.463 2.018 50 30 GEEARO COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CC[NH+](C)C ZINC000102742839 524802564 /nfs/dbraw/zinc/80/25/64/524802564.db2.gz XMJQBMSDEJGHJF-GHNGSUTGSA-N 1 0 398.463 2.018 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)c(C)n1 ZINC000102751919 527219343 /nfs/dbraw/zinc/21/93/43/527219343.db2.gz IGCNVRJYYJISLL-GHNGSUTGSA-N 1 0 398.438 2.216 50 30 GEEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccco1 ZINC000102752417 527602788 /nfs/dbraw/zinc/60/27/88/527602788.db2.gz FAUHLOKYIYUNTO-HVESIFNPSA-N 1 0 386.452 2.003 50 30 GEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1ccc(C)o1)C2 ZINC000014745626 570245663 /nfs/dbraw/zinc/24/56/63/570245663.db2.gz BHGVLKKSRNLQOP-MRXNPFEDSA-N 1 0 384.480 2.090 50 30 GEEARO C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H]([NH2+]Cc1ccc(C)o1)C2 ZINC000020534157 570283328 /nfs/dbraw/zinc/28/33/28/570283328.db2.gz BFFVYVWFVGBXNE-KRWDZBQOSA-N 1 0 397.523 2.005 50 30 GEEARO C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000026539008 570341582 /nfs/dbraw/zinc/34/15/82/570341582.db2.gz OEVOISYSMAWWDS-INIZCTEOSA-N 1 0 393.443 2.399 50 30 GEEARO O=C(CN1CC(=O)[O+]=N1)N1CCO[C@@H](CC(c2ccccc2)c2ccccc2)C1 ZINC000011878679 570590555 /nfs/dbraw/zinc/59/05/55/570590555.db2.gz MNEAWNVQNMMHIJ-IBGZPJMESA-O 1 0 394.451 2.117 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccn2)c(C)n1 ZINC000013685518 570668110 /nfs/dbraw/zinc/66/81/10/570668110.db2.gz LSZMFNXDJVQUHB-GOSISDBHSA-N 1 0 395.463 2.018 50 30 GEEARO COc1cc(C(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 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/nfs/dbraw/zinc/77/72/19/209777219.db2.gz PSIMRCFYBADBMH-UHFFFAOYSA-O 1 0 391.428 2.200 50 30 GEEARO C=CCN(c1ccc(C(=O)NCCC[NH+]2CCC(C)CC2)cc1)S(C)(=O)=O ZINC000010540835 209161055 /nfs/dbraw/zinc/16/10/55/209161055.db2.gz WLYOLZHVESFSRA-UHFFFAOYSA-N 1 0 393.553 2.490 50 30 GEEARO CC(C)C[N@@H+]1CCc2nc[nH]c2C12CCN(C(=O)c1ccc(C#N)nc1)CC2 ZINC000092107702 211217254 /nfs/dbraw/zinc/21/72/54/211217254.db2.gz BXUHYJKZFSLOQT-UHFFFAOYSA-N 1 0 378.480 2.322 50 30 GEEARO Cc1cnc(CN2C[C@]3(CCC[N@@H+](Cc4cc(C#N)n(C)c4)C3)CCC2=O)cn1 ZINC000091736510 211206531 /nfs/dbraw/zinc/20/65/31/211206531.db2.gz CLDYVFKIBGJADB-JOCHJYFZSA-N 1 0 392.507 2.400 50 30 GEEARO C=CCN1CC[C@]2(CN(C(=O)CCc3ccsc3)CC[N@H+]2C)CCC1=O ZINC000095378402 518867575 /nfs/dbraw/zinc/86/75/75/518867575.db2.gz RCJOSSJLVKRGMI-FQEVSTJZSA-N 1 0 375.538 2.392 50 30 GEEARO COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102737432 525213890 /nfs/dbraw/zinc/21/38/90/525213890.db2.gz ZOYHOWFHNAGOAH-SELCWUDQSA-N 1 0 398.463 2.018 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccs1 ZINC000102753023 526483102 /nfs/dbraw/zinc/48/31/02/526483102.db2.gz CXOYPMMIVJFMQI-UYTDBDHRSA-N 1 0 388.493 2.461 50 30 GEEARO NC(=O)CC[NH+]1CCN([C@@H](C#Cc2ccc(F)cc2)Cc2ccccc2)CC1 ZINC000096130950 526868831 /nfs/dbraw/zinc/86/88/31/526868831.db2.gz OWDDBACIEPKGKK-QFIPXVFZSA-N 1 0 379.479 2.282 50 30 GEEARO OC1CC[NH+]([C@@H]2CCN(Cc3ccccc3C#Cc3ccccc3)C[C@H]2O)CC1 ZINC000015071341 570246087 /nfs/dbraw/zinc/24/60/87/570246087.db2.gz HYQLYRNUPFKESE-JWQCQUIFSA-N 1 0 390.527 2.478 50 30 GEEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccnc1 ZINC000013686622 570669135 /nfs/dbraw/zinc/66/91/35/570669135.db2.gz QIMUVBVGGWHTRN-SFHVURJKSA-N 1 0 399.422 2.369 50 30 GEEARO N#Cc1ccc(C(=O)N(CCCc2ccccc2)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000033032674 570669650 /nfs/dbraw/zinc/66/96/50/570669650.db2.gz PFRWSODJMPOWLJ-UHFFFAOYSA-N 1 0 390.487 2.065 50 30 GEEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CCCOCC)C2 ZINC000014748300 209165824 /nfs/dbraw/zinc/16/58/24/209165824.db2.gz OKCOBEJPHXDCTF-INIZCTEOSA-N 1 0 392.569 2.132 50 30 GEEARO N#CC(C#N)=c1ccc(=C([NH2+]C2CCCCC2)c2ccc(NCCO)cc2)cc1 ZINC000002274635 211515024 /nfs/dbraw/zinc/51/50/24/211515024.db2.gz KJDMSYIHRNFGRS-UHFFFAOYSA-N 1 0 386.499 2.367 50 30 GEEARO Cc1ccc(C[N@H+]2CC[C@H](CN(C)CC(=O)N(CCC#N)CCC#N)C2)s1 ZINC000328593529 533949301 /nfs/dbraw/zinc/94/93/01/533949301.db2.gz FFSRLRQSRLAAAN-GOSISDBHSA-N 1 0 387.553 2.466 50 30 GEEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccco1 ZINC000102736384 524296388 /nfs/dbraw/zinc/29/63/88/524296388.db2.gz HPMPUILUOHMEED-GROYHEBESA-N 1 0 388.395 2.411 50 30 GEEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccn1 ZINC000013720330 524297282 /nfs/dbraw/zinc/29/72/82/524297282.db2.gz GOBVASBDGCCTAW-SFHVURJKSA-N 1 0 399.422 2.369 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(F)cc1 ZINC000102744608 526483696 /nfs/dbraw/zinc/48/36/96/526483696.db2.gz ZXRUVTNIMSYIBY-GROYHEBESA-N 1 0 386.427 2.149 50 30 GEEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1 ZINC000102744029 527603339 /nfs/dbraw/zinc/60/33/39/527603339.db2.gz MCSIGRWTQPTVAX-GHNGSUTGSA-N 1 0 382.464 2.020 50 30 GEEARO C=CCN1CC[C@@]2(CN(Cc3snnc3C(C)C)CC[N@@H+]2C)CCC1=O ZINC000107417473 570233563 /nfs/dbraw/zinc/23/35/63/570233563.db2.gz JPRJYWAJNOZIMC-LJQANCHMSA-N 1 0 377.558 2.346 50 30 GEEARO COc1cc(C[NH2+]CCCN2CCOCC2)cc(Br)c1OCC#N ZINC000016577820 570928454 /nfs/dbraw/zinc/92/84/54/570928454.db2.gz OSRLDWLCLWCMIS-UHFFFAOYSA-N 1 0 398.301 2.172 50 30 GEEARO CCOCCOC(=NC(=O)c1cccc(OC)c1)NCC[NH+]1CCCCC1 ZINC000004752415 570965368 /nfs/dbraw/zinc/96/53/68/570965368.db2.gz OEROROAAJFHBKE-UHFFFAOYSA-N 1 0 377.485 2.320 50 30 GEEARO N#Cc1ccc(S(=O)(=O)NCC2CC[NH+](C3CCSCC3)CC2)cc1 ZINC000252492090 570974001 /nfs/dbraw/zinc/97/40/01/570974001.db2.gz MCBLXNRBPBMILO-UHFFFAOYSA-N 1 0 379.551 2.444 50 30 GEEARO C#CC[NH+]1CCC(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)CC1 ZINC000058268447 570983472 /nfs/dbraw/zinc/98/34/72/570983472.db2.gz ZTIPOCGADQBGNN-UHFFFAOYSA-N 1 0 377.891 2.469 50 30 GEEARO C=CC[N@@H+]1CCC[C@H]1C(=O)N1CCn2nc(C(=O)Nc3ccccc3)cc2C1 ZINC000065433831 571000645 /nfs/dbraw/zinc/00/06/45/571000645.db2.gz XXDPJQDRWSQGKI-IBGZPJMESA-N 1 0 379.464 2.128 50 30 GEEARO N#Cc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2ccc(F)cc2)cc1 ZINC000045966712 571008213 /nfs/dbraw/zinc/00/82/13/571008213.db2.gz MUNBSMXVHPHEQS-UHFFFAOYSA-N 1 0 394.450 2.162 50 30 GEEARO COC(=O)c1cn(C2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc2c(=O)[nH]nc1-2 ZINC000263587976 212141643 /nfs/dbraw/zinc/14/16/43/212141643.db2.gz NSHUAVYKBDTCBQ-UHFFFAOYSA-N 1 0 391.431 2.172 50 30 GEEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CCSC)C2 ZINC000014743050 212098916 /nfs/dbraw/zinc/09/89/16/212098916.db2.gz XZZRSLUUMIWDOH-AWEZNQCLSA-N 1 0 380.583 2.068 50 30 GEEARO C[NH+](C)CCNc1c(C#N)c2c(c3nncn31)CN(Cc1ccccc1)CC2 ZINC000012321575 221181126 /nfs/dbraw/zinc/18/11/26/221181126.db2.gz IGUYCXZWRXFIQT-UHFFFAOYSA-N 1 0 375.480 2.133 50 30 GEEARO N#Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000012765291 221228200 /nfs/dbraw/zinc/22/82/00/221228200.db2.gz KUCNEOTWKPIURU-UHFFFAOYSA-N 1 0 398.488 2.056 50 30 GEEARO Cc1ccc(C[N@H+]2CC[C@@H](CN(C)CC(=O)N(CCC#N)CCC#N)C2)s1 ZINC000328593530 533940913 /nfs/dbraw/zinc/94/09/13/533940913.db2.gz FFSRLRQSRLAAAN-SFHVURJKSA-N 1 0 387.553 2.466 50 30 GEEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H]([NH2+]CCc1cccc(OC)c1)C2 ZINC000019789436 519287534 /nfs/dbraw/zinc/28/75/34/519287534.db2.gz NKSIWZMMLKMQRM-KRWDZBQOSA-N 1 0 382.508 2.469 50 30 GEEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)cc1 ZINC000102734416 520842054 /nfs/dbraw/zinc/84/20/54/520842054.db2.gz WLWNMXDCCXQOAE-WOOAAIBNSA-N 1 0 395.459 2.464 50 30 GEEARO COc1ccc(F)cc1S(=O)(=O)NCC#CC[N@H+](C)Cc1ccccc1 ZINC000090590663 524326936 /nfs/dbraw/zinc/32/69/36/524326936.db2.gz XZXLCLADPGDVPO-UHFFFAOYSA-N 1 0 376.453 2.248 50 30 GEEARO COc1ccccc1[C@@H]1C(C(=O)c2ccncc2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000102861474 524744918 /nfs/dbraw/zinc/74/49/18/524744918.db2.gz YVFVYVNLPQWBQF-LFVOPCPISA-N 1 0 395.459 2.464 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1F ZINC000013724523 526485073 /nfs/dbraw/zinc/48/50/73/526485073.db2.gz UWWHVVHUVKAZHG-KRWDZBQOSA-N 1 0 386.427 2.306 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccco2)c(C)n1 ZINC000102754804 527219273 /nfs/dbraw/zinc/21/92/73/527219273.db2.gz JNQVRZHZOYGQCI-HVESIFNPSA-N 1 0 384.436 2.060 50 30 GEEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccs1 ZINC000102752826 527603389 /nfs/dbraw/zinc/60/33/89/527603389.db2.gz PWMAGVQWZAVTTC-IBOXJLQUSA-N 1 0 388.493 2.082 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)c1 ZINC000005408699 570585914 /nfs/dbraw/zinc/58/59/14/570585914.db2.gz YYJKYTCKPQANBG-SELCWUDQSA-N 1 0 381.432 2.074 50 30 GEEARO C[NH+](C)CCn1cc(C(=O)NCCNc2ncccc2C#N)c2ccccc21 ZINC000058421055 222052742 /nfs/dbraw/zinc/05/27/42/222052742.db2.gz IYJSRIJUNHQXKM-UHFFFAOYSA-N 1 0 376.464 2.311 50 30 GEEARO C=CCOc1ccc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000022074590 519034304 /nfs/dbraw/zinc/03/43/04/519034304.db2.gz XDZXPKYIWLFIOZ-UHFFFAOYSA-N 1 0 376.478 2.240 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)cc1F ZINC000102738690 523375293 /nfs/dbraw/zinc/37/52/93/523375293.db2.gz ZYLRYOHWCPDLDH-SELCWUDQSA-N 1 0 399.422 2.213 50 30 GEEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccn1 ZINC000102753107 524296319 /nfs/dbraw/zinc/29/63/19/524296319.db2.gz YHBPVZOGEDZBHQ-SELCWUDQSA-N 1 0 399.422 2.213 50 30 GEEARO COc1ccc(Nc2c(-c3ccccc3O)nc3c[n+](CC(N)=O)ccn32)cc1 ZINC000004763309 524712580 /nfs/dbraw/zinc/71/25/80/524712580.db2.gz YPUZYOKTAUMPAP-UHFFFAOYSA-O 1 0 390.423 2.232 50 30 GEEARO COc1ccccc1[C@@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CC[NH+](C)C ZINC000013725530 524743341 /nfs/dbraw/zinc/74/33/41/524743341.db2.gz LNRAWWBJVRDUHE-GOSISDBHSA-N 1 0 398.463 2.175 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccccc1 ZINC000102736881 526483685 /nfs/dbraw/zinc/48/36/85/526483685.db2.gz VFXOMFBOBFWQEG-GHNGSUTGSA-N 1 0 382.464 2.400 50 30 GEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1F ZINC000102751401 526483912 /nfs/dbraw/zinc/48/39/12/526483912.db2.gz CKWQEOKIIUAQLF-HVESIFNPSA-N 1 0 386.427 2.149 50 30 GEEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH2+][C@]4(C)CCS(=O)(=O)C4)[C@@H]3C[C@@H]12 ZINC000409414356 526892201 /nfs/dbraw/zinc/89/22/01/526892201.db2.gz UMIIIYBLSXDHMJ-GKQOSVPQSA-N 1 0 381.538 2.467 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(F)c2)c(C)n1 ZINC000102735979 527218310 /nfs/dbraw/zinc/21/83/10/527218310.db2.gz DQLAJIYTOXWRHF-SELCWUDQSA-N 1 0 398.438 2.216 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccco2)c(C)n1 ZINC000013729579 527223198 /nfs/dbraw/zinc/22/31/98/527223198.db2.gz NWZCUUAGIXFPAY-QGZVFWFLSA-N 1 0 384.436 2.216 50 30 GEEARO C=CCN1CC[C@@]2(CN(CCOc3cccc(OC)c3)CC[N@@H+]2C)CCC1=O ZINC000107404083 570233130 /nfs/dbraw/zinc/23/31/30/570233130.db2.gz FXELIXCFDASQIF-JOCHJYFZSA-N 1 0 387.524 2.259 50 30 GEEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](CCO)CC2)c1CCC#N ZINC000020133056 570242150 /nfs/dbraw/zinc/24/21/50/570242150.db2.gz IGCGFITVBBKHEC-UHFFFAOYSA-N 1 0 388.475 2.238 50 30 GEEARO N#Cc1cc([N+](=O)[O-])cnc1NCCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000032830052 570844206 /nfs/dbraw/zinc/84/42/06/570844206.db2.gz JKPASTKDGQQWGH-UHFFFAOYSA-N 1 0 380.452 2.481 50 30 GEEARO COc1cccc([C@H](CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)[NH+](C)C)c1 ZINC000023179979 570943107 /nfs/dbraw/zinc/94/31/07/570943107.db2.gz WAGUIADJGJNNIU-FQEVSTJZSA-N 1 0 396.491 2.224 50 30 GEEARO Cc1sc2nc(CC[NH3+])nc(N3CCN(c4ncccc4C#N)CC3)c2c1C ZINC000065525740 136164173 /nfs/dbraw/zinc/16/41/73/136164173.db2.gz FPRIIHXACXXFTD-UHFFFAOYSA-N 1 0 393.520 2.403 50 30 GEEARO N#Cc1cccc(CN2CCC([N@@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)c1 ZINC000067847632 222163481 /nfs/dbraw/zinc/16/34/81/222163481.db2.gz CSZOKYZLBKLWJK-NRFANRHFSA-N 1 0 396.535 2.093 50 30 GEEARO COCCNC(=O)[C@H]1CCC[N@@H+](C2CCN(c3nc(C)cc(C)c3C#N)CC2)C1 ZINC000071751520 222192570 /nfs/dbraw/zinc/19/25/70/222192570.db2.gz ZQRGVQPNUFFOCQ-SFHVURJKSA-N 1 0 399.539 2.014 50 30 GEEARO C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)NC3CCCCC3)co2)CC1 ZINC000034677262 518727818 /nfs/dbraw/zinc/72/78/18/518727818.db2.gz UGPHFMBPXXSPQO-SFHVURJKSA-N 1 0 390.528 2.182 50 30 GEEARO N#Cc1cccc(-c2cccc(C(=O)NCC[N@H+]3CCC[C@@H](C(N)=O)C3)c2)c1 ZINC000426442529 534800330 /nfs/dbraw/zinc/80/03/30/534800330.db2.gz KVNFCIALXDFJNK-HXUWFJFHSA-N 1 0 376.460 2.152 50 30 GEEARO COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH3+])cc1OC ZINC000019848388 525225657 /nfs/dbraw/zinc/22/56/57/525225657.db2.gz JAYFDPAOMSETEX-GOSISDBHSA-N 1 0 382.416 2.241 50 30 GEEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccco2)s1 ZINC000102491504 526687975 /nfs/dbraw/zinc/68/79/75/526687975.db2.gz FVJZQBKKPJPHLD-SXWSKBOKSA-N 1 0 375.450 2.336 50 30 GEEARO O=C1CCC2(CC[NH+](Cc3ccc(C#CCO)cc3)CC2)CN1C[C@H]1CCCO1 ZINC000092027932 526965039 /nfs/dbraw/zinc/96/50/39/526965039.db2.gz MXOWXLKXDHYNTK-JOCHJYFZSA-N 1 0 396.531 2.414 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)c1 ZINC000005408700 570585911 /nfs/dbraw/zinc/58/59/11/570585911.db2.gz RBNJLZNHNYAAFK-GHNGSUTGSA-N 1 0 381.432 2.074 50 30 GEEARO C=CC[N@@H+]1CCC[C@@H]1C(=O)N1CCn2nc(C(=O)Nc3ccccc3)cc2C1 ZINC000065433827 571000730 /nfs/dbraw/zinc/00/07/30/571000730.db2.gz XXDPJQDRWSQGKI-LJQANCHMSA-N 1 0 379.464 2.128 50 30 GEEARO Cc1ccccc1[C@@H]1CC[N@H+](CCNC(=O)N2CCn3nc(C#N)cc3C2)C1 ZINC000426548454 231239843 /nfs/dbraw/zinc/23/98/43/231239843.db2.gz FZPWZRQOLMYPJU-QGZVFWFLSA-N 1 0 378.480 2.078 50 30 GEEARO Cc1ccccc1[C@H]1CC[N@H+](CCNC(=O)N2CCn3nc(C#N)cc3C2)C1 ZINC000426548453 231240319 /nfs/dbraw/zinc/24/03/19/231240319.db2.gz FZPWZRQOLMYPJU-KRWDZBQOSA-N 1 0 378.480 2.078 50 30 GEEARO O=C1c2ccccc2C(=O)C([n+]2ccccc2)=C1NS(=O)(=O)c1cccs1 ZINC000002206596 220509710 /nfs/dbraw/zinc/50/97/10/220509710.db2.gz CMBUXPJABLCYJT-UHFFFAOYSA-O 1 0 397.457 2.262 50 30 GEEARO Cc1c(C[NH2+]C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(C#N)n1C ZINC000058017132 222037787 /nfs/dbraw/zinc/03/77/87/222037787.db2.gz DSOJHXBSDHCJJY-UHFFFAOYSA-N 1 0 386.521 2.457 50 30 GEEARO N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CC[NH+](C2CCCC2)CC1 ZINC000058191906 222043998 /nfs/dbraw/zinc/04/39/98/222043998.db2.gz ROSZVCZRTGCMHT-UHFFFAOYSA-N 1 0 378.480 2.243 50 30 GEEARO C=CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)NC3CCCCC3)co2)CC1 ZINC000034677263 518719128 /nfs/dbraw/zinc/71/91/28/518719128.db2.gz UGPHFMBPXXSPQO-GOSISDBHSA-N 1 0 390.528 2.182 50 30 GEEARO C[NH+]1CCC(N2CCC[C@H](NC(=O)c3cccc(C#CC(C)(C)O)c3)C2)CC1 ZINC000011760226 523770187 /nfs/dbraw/zinc/77/01/87/523770187.db2.gz QPZIRZOYZIXOON-FQEVSTJZSA-N 1 0 383.536 2.097 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)c1 ZINC000102884703 525757188 /nfs/dbraw/zinc/75/71/88/525757188.db2.gz JLUQYZSTCGMKRZ-SELCWUDQSA-N 1 0 381.432 2.074 50 30 GEEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)s1 ZINC000102857342 526687692 /nfs/dbraw/zinc/68/76/92/526687692.db2.gz SXWRRXVJXQTJIA-IDTYTIONSA-N 1 0 386.477 2.138 50 30 GEEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccco2)s1 ZINC000102491496 526688609 /nfs/dbraw/zinc/68/86/09/526688609.db2.gz FVJZQBKKPJPHLD-MRPLLJTBSA-N 1 0 375.450 2.336 50 30 GEEARO O=C(c1ccccn1)N1C[C@H]2CC[C@H](C[N@H+]2Cc2ccc(C#CCO)s2)C1 ZINC000095355072 526815845 /nfs/dbraw/zinc/81/58/45/526815845.db2.gz JSODDCBWFJCHGA-IAGOWNOFSA-N 1 0 381.501 2.224 50 30 GEEARO O=C1CCC2(CC[NH+](Cc3ccc(C#CCO)cc3)CC2)CN1C[C@@H]1CCCO1 ZINC000092027931 526964600 /nfs/dbraw/zinc/96/46/00/526964600.db2.gz MXOWXLKXDHYNTK-QFIPXVFZSA-N 1 0 396.531 2.414 50 30 GEEARO C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000026539004 570341346 /nfs/dbraw/zinc/34/13/46/570341346.db2.gz OEVOISYSMAWWDS-MRXNPFEDSA-N 1 0 393.443 2.399 50 30 GEEARO CCCCCCCC[n+]1cccc(C(=O)N2c3c([nH]c(N)nc3=O)NC[C@@H]2C)c1 ZINC000135660009 570371523 /nfs/dbraw/zinc/37/15/23/570371523.db2.gz VCMOOOZSVBOHRO-HNNXBMFYSA-O 1 0 399.519 2.461 50 30 GEEARO C#CCN1CCN(C(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)CC1 ZINC000072309044 570529768 /nfs/dbraw/zinc/52/97/68/570529768.db2.gz OAQHTWYFFZLHKU-UHFFFAOYSA-N 1 0 382.533 2.253 50 30 GEEARO C#CCOC[C@@H](O)C[N@@H+](Cc1ccc(OC)cc1)Cc1ccc2c(c1)OCO2 ZINC000036102348 570538883 /nfs/dbraw/zinc/53/88/83/570538883.db2.gz ANTNSJYXBQYNKD-IBGZPJMESA-N 1 0 383.444 2.437 50 30 GEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006812713 570616905 /nfs/dbraw/zinc/61/69/05/570616905.db2.gz NFEFJZYLPDURSY-UYTDBDHRSA-N 1 0 385.376 2.171 50 30 GEEARO COc1ccc([C@H]2CN(C(=O)c3ccc(C#CC(C)(C)O)cc3)C[C@@H]2[NH3+])cc1 ZINC000091434657 570984171 /nfs/dbraw/zinc/98/41/71/570984171.db2.gz IZIGIVZIVBNPKT-RTWAWAEBSA-N 1 0 378.472 2.385 50 30 GEEARO C=CCN1CC[C@@]2(CN(C(=O)NCc3cccs3)CC[N@H+]2C)CCC1=O ZINC000091604120 570984182 /nfs/dbraw/zinc/98/41/82/570984182.db2.gz KMYBKQAHTVZKBN-LJQANCHMSA-N 1 0 376.526 2.142 50 30 GEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1ccccc1C)C2 ZINC000014731185 212099674 /nfs/dbraw/zinc/09/96/74/212099674.db2.gz BULBNBDNMYWVND-LJQANCHMSA-N 1 0 394.519 2.497 50 30 GEEARO C=CCn1ncc(C[NH+]2CCC3(CC2)c2nc[nH]c2CCN3C(=O)CC)c1C ZINC000092037383 519290851 /nfs/dbraw/zinc/29/08/51/519290851.db2.gz OGSNASGEKNSYQL-UHFFFAOYSA-N 1 0 382.512 2.387 50 30 GEEARO CC#CC(=O)N1CCC([NH+]2CCC(C(=O)NCCc3ccccc3)CC2)CC1 ZINC000011997620 519329466 /nfs/dbraw/zinc/32/94/66/519329466.db2.gz KZTXLFUBKFKKJB-UHFFFAOYSA-N 1 0 381.520 2.072 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)cc1C ZINC000102698737 523374685 /nfs/dbraw/zinc/37/46/85/523374685.db2.gz BVNQTNYWPUUPON-LFVOPCPISA-N 1 0 395.459 2.382 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)c(C)c1 ZINC000102699931 523376012 /nfs/dbraw/zinc/37/60/12/523376012.db2.gz GJDPGCRUCNGDBR-LFVOPCPISA-N 1 0 395.459 2.382 50 30 GEEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccnc1 ZINC000102735497 524296301 /nfs/dbraw/zinc/29/63/01/524296301.db2.gz NSSNUYNGWYOSDN-SELCWUDQSA-N 1 0 399.422 2.213 50 30 GEEARO NC(=O)CC[NH+]1CCN([C@H](C#Cc2ccc(F)cc2)Cc2ccccc2)CC1 ZINC000096130949 526868923 /nfs/dbraw/zinc/86/89/23/526868923.db2.gz OWDDBACIEPKGKK-JOCHJYFZSA-N 1 0 379.479 2.282 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)c(C)n1 ZINC000013692714 527222897 /nfs/dbraw/zinc/22/28/97/527222897.db2.gz CPZTUFCMNCHNJA-SFHVURJKSA-N 1 0 398.438 2.372 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)c(C)n1 ZINC000013719008 527223593 /nfs/dbraw/zinc/22/35/93/527223593.db2.gz UUQJUBRIBUJABU-GOSISDBHSA-N 1 0 380.448 2.233 50 30 GEEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](N(CC)CC[NH+](CC)CC)C2 ZINC000023354099 570299955 /nfs/dbraw/zinc/29/99/55/570299955.db2.gz MKXFBMUDFMBSCC-KRWDZBQOSA-N 1 0 375.561 2.292 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)cc1F ZINC000013691436 570668974 /nfs/dbraw/zinc/66/89/74/570668974.db2.gz CUWFPQUKIZTUNU-SFHVURJKSA-N 1 0 399.422 2.369 50 30 GEEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccnc1 ZINC000013686618 570669017 /nfs/dbraw/zinc/66/90/17/570669017.db2.gz QIMUVBVGGWHTRN-GOSISDBHSA-N 1 0 399.422 2.369 50 30 GEEARO N#Cc1ccc(C(=O)N(CC(=O)N2CC[NH2+]CC2)Cc2ccccc2Cl)cc1 ZINC000033032443 570669434 /nfs/dbraw/zinc/66/94/34/570669434.db2.gz KFKJOMREBWFFSL-UHFFFAOYSA-N 1 0 396.878 2.286 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)cc1C ZINC000104235085 570898530 /nfs/dbraw/zinc/89/85/30/570898530.db2.gz MXKRCSRERBEHJN-LFVOPCPISA-N 1 0 395.459 2.382 50 30 GEEARO C=CCOC[C@@H](O)C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3)cn2)CC1 ZINC000034667980 120300051 /nfs/dbraw/zinc/30/00/51/120300051.db2.gz HEHAHKCHZVRQAQ-FQEVSTJZSA-N 1 0 396.491 2.019 50 30 GEEARO COCCNC(=O)[C@@H]1CCC[N@@H+](C2CCN(c3nc(C)cc(C)c3C#N)CC2)C1 ZINC000071751521 222191900 /nfs/dbraw/zinc/19/19/00/222191900.db2.gz ZQRGVQPNUFFOCQ-GOSISDBHSA-N 1 0 399.539 2.014 50 30 GEEARO C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCc3ccccc3)co2)CC1 ZINC000034677074 518728610 /nfs/dbraw/zinc/72/86/10/518728610.db2.gz OFLVEDMBPLMCJX-IBGZPJMESA-N 1 0 398.507 2.049 50 30 GEEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccncc1 ZINC000013726424 524295183 /nfs/dbraw/zinc/29/51/83/524295183.db2.gz QRMPYPWIRKZFDX-SFHVURJKSA-N 1 0 399.422 2.369 50 30 GEEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)c(C)n1 ZINC000102742949 527218443 /nfs/dbraw/zinc/21/84/43/527218443.db2.gz ZZVODQLIRNEYSZ-GHNGSUTGSA-N 1 0 398.438 2.216 50 30 GEEARO C=C(C)[C@@H]1CC=C(C[N@H+]2CCc3nnc(CNC(=O)[C@@H]4CCOC4)n3CC2)CC1 ZINC000011881677 570234291 /nfs/dbraw/zinc/23/42/91/570234291.db2.gz VIDPYZJWXTZZGJ-RTBURBONSA-N 1 0 399.539 2.092 50 30 GEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CCc1ccccc1)C2 ZINC000014750294 570246097 /nfs/dbraw/zinc/24/60/97/570246097.db2.gz VVRPGEIMYGYBQM-LJQANCHMSA-N 1 0 394.519 2.231 50 30 GEEARO N#CCc1ccc(OC[C@@H](O)C[NH2+]Cc2ccc(CN3CCOCC3)cc2)cc1 ZINC000023717738 570330122 /nfs/dbraw/zinc/33/01/22/570330122.db2.gz YGZBNHMIULRDRN-QFIPXVFZSA-N 1 0 395.503 2.114 50 30 GEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)c1 ZINC000005408703 570585731 /nfs/dbraw/zinc/58/57/31/570585731.db2.gz YYJKYTCKPQANBG-GHNGSUTGSA-N 1 0 381.432 2.074 50 30 GEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@@H]12 ZINC000004045192 570924446 /nfs/dbraw/zinc/92/44/46/570924446.db2.gz UMIIIYBLSXDHMJ-WDBHGICGSA-N 1 0 381.538 2.467 50 30 GEEARO Cc1cnc(CN2C[C@@]3(CCC[N@@H+](Cc4cc(C#N)n(C)c4)C3)CCC2=O)cn1 ZINC000091736508 570927395 /nfs/dbraw/zinc/92/73/95/570927395.db2.gz CLDYVFKIBGJADB-QFIPXVFZSA-N 1 0 392.507 2.400 50 30 GEEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCC2(CC1)OCCO2 ZINC000004073233 570929870 /nfs/dbraw/zinc/92/98/70/570929870.db2.gz XVDXBMQNQDUWHS-DOVHUEEUSA-N 1 0 391.508 2.352 50 30 GEEARO C=CCn1cc(C[N@H+]2CCC[C@H](c3nnc(CN4CCCC4)n3C)C2)c(C)n1 ZINC000072429968 570972015 /nfs/dbraw/zinc/97/20/15/570972015.db2.gz JYBVCXUWPHIXIX-SFHVURJKSA-N 1 0 383.544 2.481 50 30 GEEARO CC1(C)C(c2cccs2)[N+](=O)[C@@]2(CCCCCC2=NNC(N)=S)N1O ZINC000005059162 220822811 /nfs/dbraw/zinc/82/28/11/220822811.db2.gz XQPGLCHPNIVNRV-IQFISFIMSA-N 1 0 381.527 2.381 50 30 GEEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC5(CC4)OCCO5)[C@H]3[C@@H]3O[C@]312 ZINC000061996976 222064404 /nfs/dbraw/zinc/06/44/04/222064404.db2.gz NMLZPXZDTHBJLT-FODBMZRFSA-N 1 0 391.508 2.351 50 30 GEEARO N#Cc1ccc(C(=O)N[C@H]2C[NH2+][C@H](C(=O)NCCc3ccccc3Cl)C2)cc1 ZINC000067654343 222151424 /nfs/dbraw/zinc/15/14/24/222151424.db2.gz GRWHQIWCOAOBRO-MJGOQNOKSA-N 1 0 396.878 2.031 50 30 GEEARO CC(C)(C)c1ccc(C2CC(=O)C(=CNCCN3CC[NH2+]CC3)C(=O)C2)cc1 ZINC000100027638 519025532 /nfs/dbraw/zinc/02/55/32/519025532.db2.gz PHXSAVQZYQMDLF-UHFFFAOYSA-N 1 0 383.536 2.378 50 30 GEEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccn1 ZINC000013720328 524297313 /nfs/dbraw/zinc/29/73/13/524297313.db2.gz GOBVASBDGCCTAW-GOSISDBHSA-N 1 0 399.422 2.369 50 30 GEEARO N#Cc1cccc(-c2cccc(C(=O)NCC[N@H+]3CCC[C@H](C(N)=O)C3)c2)c1 ZINC000426442528 534800087 /nfs/dbraw/zinc/80/00/87/534800087.db2.gz KVNFCIALXDFJNK-FQEVSTJZSA-N 1 0 376.460 2.152 50 30 GEEARO COc1ccccc1[C@@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CC[NH+](C)C ZINC000102742844 524744874 /nfs/dbraw/zinc/74/48/74/524744874.db2.gz XMJQBMSDEJGHJF-SELCWUDQSA-N 1 0 398.463 2.018 50 30 GEEARO COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013736046 525387135 /nfs/dbraw/zinc/38/71/35/525387135.db2.gz SJCHNLPJPJQIGM-SFHVURJKSA-N 1 0 398.463 2.175 50 30 GEEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)s1 ZINC000004311905 526689781 /nfs/dbraw/zinc/68/97/81/526689781.db2.gz NIASVLGXCXGFEI-OAHLLOKOSA-N 1 0 386.477 2.295 50 30 GEEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccco1 ZINC000013124458 527176362 /nfs/dbraw/zinc/17/63/62/527176362.db2.gz FPYQKQYJYQTQOG-SFHVURJKSA-N 1 0 394.431 2.376 50 30 GEEARO O=C(C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@@H]1c1ccccc1)c1ccccc1 ZINC000019932467 527670892 /nfs/dbraw/zinc/67/08/92/527670892.db2.gz AGDGUZBFINILBQ-LJQANCHMSA-N 1 0 380.444 2.237 50 30 GEEARO C#CCOc1ccccc1[C@H]1NC(=[NH2+])Nc2nc3cc4c(cc3n21)OCCCO4 ZINC000012506962 570822831 /nfs/dbraw/zinc/82/28/31/570822831.db2.gz BDMADDLUNFKFAM-IBGZPJMESA-N 1 0 389.415 2.306 50 30 GEEARO C=CCn1ncc(C[NH+]2CCC(c3nnc(Cn4ccnc4C)n3C)CC2)c1C ZINC000096152691 570998840 /nfs/dbraw/zinc/99/88/40/570998840.db2.gz VLXBYXIKBRZPPJ-UHFFFAOYSA-N 1 0 394.527 2.439 50 30 GEEARO C=CCOC[C@@H](O)C[NH2+][C@@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160721 120304894 /nfs/dbraw/zinc/30/48/94/120304894.db2.gz ILWKYBQHDDJWRK-JKSUJKDBSA-N 1 0 376.413 2.495 50 30 GEEARO C=CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009138081 212095955 /nfs/dbraw/zinc/09/59/55/212095955.db2.gz QZAIURPFJOJTJJ-FQEVSTJZSA-N 1 0 384.524 2.014 50 30 GEEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCC5(CC4)OCCO5)[C@H]3[C@@H]3O[C@]312 ZINC000061996977 222064042 /nfs/dbraw/zinc/06/40/42/222064042.db2.gz NMLZPXZDTHBJLT-RSTCISQYSA-N 1 0 391.508 2.351 50 30 GEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019883172 521758069 /nfs/dbraw/zinc/75/80/69/521758069.db2.gz CTXJVAHXGOUSBZ-INIZCTEOSA-N 1 0 385.376 2.328 50 30 GEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)cc1C ZINC000102523458 523374241 /nfs/dbraw/zinc/37/42/41/523374241.db2.gz IKUQUAZQLYPXGY-WOOAAIBNSA-N 1 0 395.459 2.382 50 30 GEEARO COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102865763 524168937 /nfs/dbraw/zinc/16/89/37/524168937.db2.gz CIYWARQOIHKVJP-WOOAAIBNSA-N 1 0 395.459 2.464 50 30 GEEARO Cc1ccc(S(=O)(=O)NCC/[NH+]=C/c2ccc(N(C)C)cc2)cc1[N+](=O)[O-] ZINC000005659392 525565946 /nfs/dbraw/zinc/56/59/46/525565946.db2.gz RSPJNISELRXJJF-CPNJWEJPSA-N 1 0 390.465 2.367 50 30 GEEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)s1 ZINC000102485962 526687806 /nfs/dbraw/zinc/68/78/06/526687806.db2.gz ZNSSNINYFDWFIG-IDTYTIONSA-N 1 0 386.477 2.138 50 30 GEEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccs1 ZINC000102752823 527603004 /nfs/dbraw/zinc/60/30/04/527603004.db2.gz PWMAGVQWZAVTTC-UYTDBDHRSA-N 1 0 388.493 2.082 50 30 GEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1cccc(F)c1)C2 ZINC000014538792 570244983 /nfs/dbraw/zinc/24/49/83/570244983.db2.gz MPOXUJYPQVIDFW-GOSISDBHSA-N 1 0 398.482 2.328 50 30 GEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([N@H+](C)Cc1ccco1)C2 ZINC000014732155 570245537 /nfs/dbraw/zinc/24/55/37/570245537.db2.gz SJEXFFXTTRIQKQ-INIZCTEOSA-N 1 0 384.480 2.124 50 30 GEEARO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(C#N)cc2F)c1 ZINC000006700855 570543198 /nfs/dbraw/zinc/54/31/98/570543198.db2.gz FEECMBKLVAINRX-UHFFFAOYSA-N 1 0 396.422 2.488 50 30 GEEARO CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCC[NH+](C)C)o2)cc1 ZINC000036627639 570765707 /nfs/dbraw/zinc/76/57/07/570765707.db2.gz KPORVGIXCMOBOZ-UHFFFAOYSA-N 1 0 391.497 2.217 50 30 GEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@@H]12 ZINC000004045190 570924425 /nfs/dbraw/zinc/92/44/25/570924425.db2.gz UMIIIYBLSXDHMJ-WGEZERDCSA-N 1 0 381.538 2.467 50 30 GEEARO