smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000020477257 521789487 /nfs/dbraw/zinc/78/94/87/521789487.db2.gz KVHSNHFUMUFOKZ-UHFFFAOYSA-N 1 0 442.195 4.442 10 0 IIAERO Cc1cccc(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)c1 ZINC000012454258 524401230 /nfs/dbraw/zinc/40/12/30/524401230.db2.gz JLGWVNVGWXYTMQ-UHFFFAOYSA-N 1 0 431.561 4.175 10 0 IIAERO O=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCC([NH+]2CCCCC2)CC1 ZINC000020985659 526589620 /nfs/dbraw/zinc/58/96/20/526589620.db2.gz AUHBRCAABNVILI-UHFFFAOYSA-N 1 0 439.625 4.342 10 0 IIAERO O=C(c1ccc(N2CCSc3ncccc32)s1)N1CCC([NH+]2CCCCC2)CC1 ZINC000021540891 526701173 /nfs/dbraw/zinc/70/11/73/526701173.db2.gz XPXYIMPMPFAXCO-UHFFFAOYSA-N 1 0 428.627 4.477 10 0 IIAERO CCc1ccc(C(=O)N2CCC([NH+]3CCC(C(=O)Nc4ccc(F)cc4)CC3)CC2)cc1 ZINC000034912088 555918972 /nfs/dbraw/zinc/91/89/72/555918972.db2.gz GOLATDYIRWNLFT-UHFFFAOYSA-N 1 0 437.559 4.343 10 0 IIAERO CCOc1cccc(C[NH2+]CCCSc2nnnn2C)c1OCc1ccccc1Cl ZINC000013729836 556294819 /nfs/dbraw/zinc/29/48/19/556294819.db2.gz HLWVFYPQNGNSFR-UHFFFAOYSA-N 1 0 447.992 4.113 10 0 IIAERO COc1ccc(CN2CCC[C@@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)c(F)c1 ZINC000011911352 556672197 /nfs/dbraw/zinc/67/21/97/556672197.db2.gz KVEOUFPIOYVCDD-LJQANCHMSA-N 1 0 430.593 4.192 10 0 IIAERO C[NH+](C)CCCNC(=O)Nc1c(N)n(-c2ccc(C(F)(F)F)cc2)nc1-c1ccccc1 ZINC000034785279 569587662 /nfs/dbraw/zinc/58/76/62/569587662.db2.gz IUDOZENYAJFDBI-UHFFFAOYSA-N 1 0 446.477 4.214 10 0 IIAERO CCCOc1c(Cl)cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OC ZINC000020931636 520294884 /nfs/dbraw/zinc/29/48/84/520294884.db2.gz RGTTXGRQQFBVNR-UHFFFAOYSA-N 1 0 447.992 4.385 10 0 IIAERO CCCOc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OCC ZINC000020933443 520366058 /nfs/dbraw/zinc/36/60/58/520366058.db2.gz CGAKOUGHOMZMJS-UHFFFAOYSA-N 1 0 427.574 4.122 10 0 IIAERO CCCC[N@H+](CC(=O)N1CCS[C@H]1c1ccc(F)cc1)Cc1cccc(C(=O)OC)c1 ZINC000035843612 520442503 /nfs/dbraw/zinc/44/25/03/520442503.db2.gz SJQNSXFAYJGOIO-QHCPKHFHSA-N 1 0 444.572 4.489 10 0 IIAERO COc1ccc(CCN(CC2CC[NH+](C)CC2)C(=O)Cc2c(F)cc(F)cc2F)cc1 ZINC000012373322 523939858 /nfs/dbraw/zinc/93/98/58/523939858.db2.gz DZXSYOWYAWAVNR-UHFFFAOYSA-N 1 0 434.502 4.068 10 0 IIAERO COc1ccc(C[N@@H+]2CCN(Cc3ccc4cc(F)ccc4n3)C[C@@H]2CCO)c(C)c1C ZINC000020453810 524032806 /nfs/dbraw/zinc/03/28/06/524032806.db2.gz FHTNWUJIGFCCNA-DEOSSOPVSA-N 1 0 437.559 4.068 10 0 IIAERO O=C([C@@H]1CC12CC[NH+](C[C@@H]1CC=CCC1)CC2)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000020256745 526460986 /nfs/dbraw/zinc/46/09/86/526460986.db2.gz YTMIGZHRSJCUOR-PNUHHQPTSA-N 1 0 433.640 4.302 10 0 IIAERO O=C1CC[C@@H](CC[NH2+]CCOc2ccc(F)cc2)N1Cc1nc(-c2ccccc2)cs1 ZINC000012190857 526989993 /nfs/dbraw/zinc/98/99/93/526989993.db2.gz CQVCAJADBXRAQI-FQEVSTJZSA-N 1 0 439.556 4.499 10 0 IIAERO CCOc1cc(CNCCC[NH2+]CCO)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013732935 556296356 /nfs/dbraw/zinc/29/63/56/556296356.db2.gz LZXRJWPIEOERNT-UHFFFAOYSA-N 1 0 427.372 4.033 10 0 IIAERO CCOc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1Br ZINC000010475425 556335839 /nfs/dbraw/zinc/33/58/39/556335839.db2.gz GURIABQTZHFIER-UHFFFAOYSA-N 1 0 448.390 4.096 10 0 IIAERO CCC(CC)C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1 ZINC000014984738 556472296 /nfs/dbraw/zinc/47/22/96/556472296.db2.gz XHPJMMRFBKKUKY-NRFANRHFSA-N 1 0 428.573 4.061 10 0 IIAERO Cc1ccccc1C[NH+]1CCC2(CC[C@H](CNC(=O)c3cc4ccccc4cn3)O2)CC1 ZINC000011908990 556672148 /nfs/dbraw/zinc/67/21/48/556672148.db2.gz LIELTRLMPWURIB-XMMPIXPASA-N 1 0 429.564 4.487 10 0 IIAERO COc1cc2c(cc1OC)C[N@@H+]([C@H]1CCCN(Cc3ccc4cccc(F)c4n3)C1)CC2 ZINC000020869673 523032762 /nfs/dbraw/zinc/03/27/62/523032762.db2.gz PEYDBBGZWNWSKA-QFIPXVFZSA-N 1 0 435.543 4.414 10 0 IIAERO CN1C(=O)N(Cc2ccccc2)C2(CC[NH+](Cc3ccc(-c4ccco4)cc3)CC2)C1=O ZINC000014539083 523717343 /nfs/dbraw/zinc/71/73/43/523717343.db2.gz OPJKUBGTNNIAMH-UHFFFAOYSA-N 1 0 429.520 4.375 10 0 IIAERO Cc1ccc(-c2ncc(C(=O)NCC(C)C)c(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1 ZINC000035988862 525831217 /nfs/dbraw/zinc/83/12/17/525831217.db2.gz LDLDUFXNBBCLMY-UHFFFAOYSA-N 1 0 443.595 4.160 10 0 IIAERO COc1cc(Br)cc(C[NH2+]CCCn2ccnc2)c1OCc1ccccc1 ZINC000010314153 556330527 /nfs/dbraw/zinc/33/05/27/556330527.db2.gz DUSNFCOEGLFJDU-UHFFFAOYSA-N 1 0 430.346 4.413 10 0 IIAERO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CSc1cc(=O)n(C)c2ccc(Cl)cc12 ZINC000020280277 563024361 /nfs/dbraw/zinc/02/43/61/563024361.db2.gz QAEFWRFPHWXYHR-QGZVFWFLSA-N 1 0 436.021 4.055 10 0 IIAERO CC(C)(C)[NH2+]C[C@H](O)c1sc(Br)c(Br)c1Br ZINC000033829504 563084792 /nfs/dbraw/zinc/08/47/92/563084792.db2.gz GZIZNAUDKBTEPL-YFKPBYRVSA-N 1 0 436.007 4.457 10 0 IIAERO COc1ccc2c(c1)C[C@H](c1nc3c(cc(-c4ccncc4)cc3OCC[NH+](C)C)[nH]1)CO2 ZINC000049070507 563137722 /nfs/dbraw/zinc/13/77/22/563137722.db2.gz UKDIJCUOOMWYEL-FQEVSTJZSA-N 1 0 444.535 4.293 10 0 IIAERO CC(=O)N1CCC(N(CCC[NH+]2CCC(C)CC2)C(=O)Nc2cc(C)ccc2C)CC1 ZINC000015679786 568805666 /nfs/dbraw/zinc/80/56/66/568805666.db2.gz XPZLWXCENPIXOG-UHFFFAOYSA-N 1 0 428.621 4.270 10 0 IIAERO CC(C)[N@@H+]1C[C@@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NCCc1cccc(F)c1 ZINC000012151201 519695155 /nfs/dbraw/zinc/69/51/55/519695155.db2.gz UNZFNTWAUFOVTF-RXVVDRJESA-N 1 0 426.561 4.004 10 0 IIAERO CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CC[NH+](Cc1ccncc1)CC2 ZINC000012247267 524023047 /nfs/dbraw/zinc/02/30/47/524023047.db2.gz WDIRSDBGOZRLHC-PKTZIBPZSA-N 1 0 433.577 4.177 10 0 IIAERO Cc1ccc(COc2ccc(Cl)cc2C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000020875148 524628153 /nfs/dbraw/zinc/62/81/53/524628153.db2.gz REBCTWMPRBSSJO-UHFFFAOYSA-N 1 0 444.984 4.207 10 0 IIAERO O=C(Nc1ccc(N2CCC([NH2+]Cc3[nH]nc4c3CCC4)CC2)cc1)c1ccccc1F ZINC000012218630 527220974 /nfs/dbraw/zinc/22/09/74/527220974.db2.gz ZWMKAFGSQKMHQP-UHFFFAOYSA-N 1 0 433.531 4.048 10 0 IIAERO CCC(CC)C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4CCCO4)cc3c2)CC1 ZINC000014984741 556472272 /nfs/dbraw/zinc/47/22/72/556472272.db2.gz XHPJMMRFBKKUKY-OAQYLSRUSA-N 1 0 428.573 4.061 10 0 IIAERO COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)C[NH+]2CCCC2)cc1 ZINC000012436686 562982063 /nfs/dbraw/zinc/98/20/63/562982063.db2.gz HHVHRSBNVVYQGO-OAQYLSRUSA-N 1 0 442.357 4.231 10 0 IIAERO COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(C(=O)[C@@H]1CCCCC[N@@H+]1C)CC2 ZINC000015063457 568635341 /nfs/dbraw/zinc/63/53/41/568635341.db2.gz RKPNCJBSSKNJIJ-DEOSSOPVSA-N 1 0 449.595 4.026 10 0 IIAERO CC(=O)Nc1ccc2nc(C[NH+]3CCC(CO)(CCOc4ccccc4)CC3)ccc2c1 ZINC000012194157 519734826 /nfs/dbraw/zinc/73/48/26/519734826.db2.gz VCZJNUSGINCQNI-UHFFFAOYSA-N 1 0 433.552 4.237 10 0 IIAERO Cc1ccc(C[N@@H+]2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCOCC2)c(C)c1 ZINC000012200833 524482249 /nfs/dbraw/zinc/48/22/49/524482249.db2.gz YWXKLMBUCKJQMC-PKTZIBPZSA-N 1 0 428.573 4.037 10 0 IIAERO C[C@@H](CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 ZINC000045966724 556688717 /nfs/dbraw/zinc/68/87/17/556688717.db2.gz HMQMOPCYCIADEW-NRFANRHFSA-N 1 0 435.612 4.052 10 0 IIAERO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(C[S@@](=O)c2ccc(F)cc2)o1 ZINC000009115773 562967232 /nfs/dbraw/zinc/96/72/32/562967232.db2.gz XGXCEHFDRIDEDR-HKBQPEDESA-N 1 0 440.540 4.121 10 0 IIAERO O[C@H](c1ccc(F)cc1)C1CC[NH+](CCc2cccc(I)c2)CC1 ZINC000013473857 562988501 /nfs/dbraw/zinc/98/85/01/562988501.db2.gz ABHOAXOMMBWABW-HXUWFJFHSA-N 1 0 439.312 4.418 10 0 IIAERO Cc1cc(-c2ccncn2)cc2nnc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nc12 ZINC000028702754 563061582 /nfs/dbraw/zinc/06/15/82/563061582.db2.gz SBTQQQGBWKEDIA-UHFFFAOYSA-N 1 0 427.512 4.008 10 0 IIAERO COc1ccc(OC)c(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C2CC[NH2+]CC2)c1 ZINC000009639604 569555206 /nfs/dbraw/zinc/55/52/06/569555206.db2.gz YSGDWSUGLUZISZ-UHFFFAOYSA-N 1 0 440.931 4.262 10 0 IIAERO CC(=O)Nc1ccc2nc(C[NH+]3CCC(n4nccc4NC(=O)CC(C)C)CC3)ccc2c1 ZINC000012315248 519734737 /nfs/dbraw/zinc/73/47/37/519734737.db2.gz UWGQQBKEWLZDOP-UHFFFAOYSA-N 1 0 448.571 4.211 10 0 IIAERO Fc1ccc(F)c(CN2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)c1F ZINC000012166382 526349472 /nfs/dbraw/zinc/34/94/72/526349472.db2.gz WIHMRTKSWMRIIY-INIZCTEOSA-N 1 0 436.547 4.461 10 0 IIAERO O=C(NCc1cccnc1)c1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)cc1 ZINC000012247570 526768823 /nfs/dbraw/zinc/76/88/23/526768823.db2.gz LORXSLLBLJWNAK-UHFFFAOYSA-N 1 0 434.971 4.424 10 0 IIAERO O=C(NC[C@@H]1CCC2(CC[NH+](Cc3cnc(-c4ccccc4)s3)CC2)O1)c1cccnc1 ZINC000055326062 556740159 /nfs/dbraw/zinc/74/01/59/556740159.db2.gz LGNIBUGGDQGYGK-NRFANRHFSA-N 1 0 448.592 4.149 10 0 IIAERO CCOC(=O)[C@]1(Cc2ccccc2C)CCC[N@H+](Cc2cc(OC)c(O)c(OC)c2)C1 ZINC000011843781 562979644 /nfs/dbraw/zinc/97/96/44/562979644.db2.gz ARNQPCCXZWYDNO-VWLOTQADSA-N 1 0 427.541 4.106 10 0 IIAERO COc1ccc2nc(N3CCC[C@H](C(=O)NCCC[N@H+]4[C@H](C)CCC[C@@H]4C)C3)sc2c1 ZINC000245295338 568914319 /nfs/dbraw/zinc/91/43/19/568914319.db2.gz CXIIYQXCLMLOKP-OTWHNJEPSA-N 1 0 444.645 4.291 10 0 IIAERO COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](C[NH2+]Cc4c[nH]c5ccccc45)O3)no2)cc1 ZINC000096296042 291382923 /nfs/dbraw/zinc/38/29/23/291382923.db2.gz TTXJCDFLRQIMHO-PMWMKWCKSA-N 1 0 447.535 4.072 10 0 biogenic IIAERO CCCOc1ccc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1Br ZINC000020926069 520366250 /nfs/dbraw/zinc/36/62/50/520366250.db2.gz OMPNNBFXLYYGEB-UHFFFAOYSA-N 1 0 448.390 4.096 10 0 IIAERO COc1cc(C[NH2+]CCCSc2nnnn2C)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020875065 522451492 /nfs/dbraw/zinc/45/14/92/522451492.db2.gz XEVDLTZHNUSQHZ-UHFFFAOYSA-N 1 0 447.992 4.032 10 0 IIAERO COC[C@@H]1CCC[N@@H+](C2CCN(c3ccc(C(=O)N4CCc5ccccc5C4)cc3)CC2)C1 ZINC000012245180 522453413 /nfs/dbraw/zinc/45/34/13/522453413.db2.gz ZYDYXJRFHNBWCC-JOCHJYFZSA-N 1 0 447.623 4.212 10 0 IIAERO Cc1ccc(COc2ccc(C[NH2+]CCSc3nnnn3-c3ccccc3)cc2)cc1 ZINC000020873789 524629445 /nfs/dbraw/zinc/62/94/45/524629445.db2.gz VLNXXSSEZAUZKK-UHFFFAOYSA-N 1 0 431.565 4.432 10 0 IIAERO Cc1ccccc1-c1ccc(N2CCC[C@@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C2)nn1 ZINC000035397995 525004013 /nfs/dbraw/zinc/00/40/13/525004013.db2.gz QETRWAPMHROVGS-FCHUYYIVSA-N 1 0 435.616 4.049 10 0 IIAERO O=C(c1cnc(CN2CCCC2)s1)N1CC[C@@]2(C1)CCC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000012718809 526872415 /nfs/dbraw/zinc/87/24/15/526872415.db2.gz ALHXZTABANCAKK-DEOSSOPVSA-N 1 0 442.604 4.006 10 0 IIAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)ccc1Oc1nnnn1-c1ccccc1 ZINC000013719410 556288626 /nfs/dbraw/zinc/28/86/26/556288626.db2.gz RBRBOPHOKRNBGA-UHFFFAOYSA-N 1 0 445.523 4.194 10 0 IIAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]CCCN2CCCC2=O)cc1 ZINC000013727967 556293758 /nfs/dbraw/zinc/29/37/58/556293758.db2.gz FNDPBSYHZLPDNK-UHFFFAOYSA-N 1 0 431.374 4.439 10 0 IIAERO COc1ccc(-c2noc(CCC(=O)NCC3CC[NH+](Cc4cccc(C)c4)CC3)n2)cc1 ZINC000004077886 562941599 /nfs/dbraw/zinc/94/15/99/562941599.db2.gz APHACUBILSTVKL-UHFFFAOYSA-N 1 0 448.567 4.015 10 0 IIAERO CCCOc1c(Br)cc(C[NH2+]CCCn2ccnc2)cc1Br ZINC000020926978 520289319 /nfs/dbraw/zinc/28/93/19/520289319.db2.gz CGLDPHMKFUFCBB-UHFFFAOYSA-N 1 0 431.172 4.377 10 0 IIAERO CCn1cc(C[N@@H+]2CCC[C@H](C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)cn1 ZINC000012314537 523370949 /nfs/dbraw/zinc/37/09/49/523370949.db2.gz KDEIZPKINVOIPA-FQEVSTJZSA-N 1 0 428.540 4.297 10 0 IIAERO O=C(NCc1ccco1)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035869946 526778817 /nfs/dbraw/zinc/77/88/17/526778817.db2.gz FETGPEOJDGKBCJ-LADGPHEKSA-N 1 0 435.955 4.113 10 0 IIAERO CCOc1cccc(CNCCC[NH2+]CCO)c1OCc1ccc(Cl)cc1Cl ZINC000013733342 556296800 /nfs/dbraw/zinc/29/68/00/556296800.db2.gz ZEFWFKKXDYZUHA-UHFFFAOYSA-N 1 0 427.372 4.033 10 0 IIAERO Cc1c(C[NH2+]CCSc2nnnn2C)c2ccccc2n1Cc1ccccc1Cl ZINC000010315591 556330779 /nfs/dbraw/zinc/33/07/79/556330779.db2.gz QYMXUXZLYOWCDL-UHFFFAOYSA-N 1 0 426.977 4.057 10 0 IIAERO O=C(Cc1ccc(N2CCC([NH2+]CCCc3cccnc3)CC2)cc1)NCc1ccccc1 ZINC000014981505 557633472 /nfs/dbraw/zinc/63/34/72/557633472.db2.gz UMRRRXNCRAMTTB-UHFFFAOYSA-N 1 0 442.607 4.132 10 0 IIAERO CCC[N@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1 ZINC000003635820 562937141 /nfs/dbraw/zinc/93/71/41/562937141.db2.gz DLLULNTXJPATBC-FQEVSTJZSA-N 1 0 442.600 4.200 10 0 in-man IIAERO CC(C)(C)OC(=O)N1C[C@@]2(c3ccc(Cl)cc3)C[N@H+](Cc3ccccc3)C[C@@H]2C1=O ZINC000498050879 569161360 /nfs/dbraw/zinc/16/13/60/569161360.db2.gz XXZPOPPRBWDUJY-HYBUGGRVSA-N 1 0 426.944 4.487 10 0 IIAERO C[NH+](C)CCNc1nc2nn(-c3ccccc3Cl)c(N)c2c(-c2cccc(Cl)c2)n1 ZINC000037360420 569181471 /nfs/dbraw/zinc/18/14/71/569181471.db2.gz BDVOXUPIUUWZDO-UHFFFAOYSA-N 1 0 442.354 4.345 10 0 IIAERO COc1ccccc1C(=O)N(CC[NH+](C)C)Cc1c(-c2ccccc2)noc1N1CCCC1 ZINC000036312443 569586813 /nfs/dbraw/zinc/58/68/13/569586813.db2.gz LFBDHDVLESKXPS-UHFFFAOYSA-N 1 0 448.567 4.154 10 0 IIAERO CCCC[N@H+](CC(=O)N1CCS[C@@H]1c1ccc(F)cc1)Cc1cccc(C(=O)OC)c1 ZINC000035843611 520443103 /nfs/dbraw/zinc/44/31/03/520443103.db2.gz SJQNSXFAYJGOIO-HSZRJFAPSA-N 1 0 444.572 4.489 10 0 IIAERO C[C@@H](CCc1c[nH]c2ccccc12)[NH+]1CCC2(CC1)C(=O)N(C)C(=O)N2Cc1ccccc1 ZINC000014748603 524523781 /nfs/dbraw/zinc/52/37/81/524523781.db2.gz PSLHHVAJAGJAQX-FQEVSTJZSA-N 1 0 444.579 4.418 10 0 IIAERO Cc1ccccc1-c1ccc(N2CCC[C@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C2)nn1 ZINC000035397994 525006957 /nfs/dbraw/zinc/00/69/57/525006957.db2.gz QETRWAPMHROVGS-VXKWHMMOSA-N 1 0 435.616 4.049 10 0 IIAERO COc1cccc(-c2nn(C)c3sc(C(=O)N4CCC([NH+]5CCCCC5)CC4)cc23)c1 ZINC000020233449 525732226 /nfs/dbraw/zinc/73/22/26/525732226.db2.gz KYAYCOKYVKIKAJ-UHFFFAOYSA-N 1 0 438.597 4.401 10 0 IIAERO O=C([C@@H]1CC12CC[NH+](Cc1ccc(F)cc1)CC2)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000011783536 556351847 /nfs/dbraw/zinc/35/18/47/556351847.db2.gz JYPPMEYMAGXADC-KCROQMHPSA-N 1 0 447.598 4.285 10 0 IIAERO CCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2cccc(C(F)(F)F)c2)CN1Cc1ccccc1Cl ZINC000032587347 556405068 /nfs/dbraw/zinc/40/50/68/556405068.db2.gz QKCWOQXSSPENDG-ICSRJNTNSA-N 1 0 439.909 4.228 10 0 IIAERO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Nc2cccc(SC)c2)cc1OC ZINC000028389980 563054376 /nfs/dbraw/zinc/05/43/76/563054376.db2.gz ZLKANHBQJZDZPF-UHFFFAOYSA-N 1 0 430.574 4.133 10 0 IIAERO O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@@H+](CCCc2ccccc2)C1)C1CCCCC1 ZINC000004236230 291385790 /nfs/dbraw/zinc/38/57/90/291385790.db2.gz PJBBIXVEFBSANT-JTHBVZDNSA-N 1 0 433.596 4.419 10 0 biogenic IIAERO Clc1cccc(N2CC[NH+](CCCN3CCN(c4ccccc4Cl)CC3)CC2)c1 ZINC000001664981 132246388 /nfs/dbraw/zinc/24/63/88/132246388.db2.gz JVLQZFMRCLQFPC-UHFFFAOYSA-N 1 0 433.427 4.328 10 0 IIAERO CCOc1ccc2nc(N3CCC([NH2+]CCc4nc5ccccc5n4C)CC3)nc(C)c2c1 ZINC000012246257 521300319 /nfs/dbraw/zinc/30/03/19/521300319.db2.gz GIGPSGNTAGMDFH-UHFFFAOYSA-N 1 0 444.583 4.025 10 0 IIAERO COc1cc(Br)cc(C[NH2+]CCCN2CCCC2=O)c1OCc1ccccc1 ZINC000013728042 556294254 /nfs/dbraw/zinc/29/42/54/556294254.db2.gz YRNWUGYMKUGFLZ-UHFFFAOYSA-N 1 0 447.373 4.139 10 0 IIAERO Cc1ccccc1C[NH+]1CCC2(CC[C@@H](CNC(=O)c3cc4ccccc4cn3)O2)CC1 ZINC000011908989 556672159 /nfs/dbraw/zinc/67/21/59/556672159.db2.gz LIELTRLMPWURIB-DEOSSOPVSA-N 1 0 429.564 4.487 10 0 IIAERO CC(C)COC(=O)c1ccc([C@H](O)C[N@H+](C)Cc2ccccc2)cc1C(=O)OCC(C)C ZINC000232320469 557837099 /nfs/dbraw/zinc/83/70/99/557837099.db2.gz PHRGMHLHUQYTSC-XMMPIXPASA-N 1 0 441.568 4.478 10 0 IIAERO Cc1ccccc1[C@@H]([NH2+]C1CCN(c2ccc(C(=O)N(C)C)cc2)CC1)c1ccncc1 ZINC000012134563 525372424 /nfs/dbraw/zinc/37/24/24/525372424.db2.gz PSKFNUFDGMQWKV-SANMLTNESA-N 1 0 428.580 4.440 10 0 IIAERO O=C1CCCN1CCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1F ZINC000013727604 556293891 /nfs/dbraw/zinc/29/38/91/556293891.db2.gz IVNVGKWZCCSLSI-UHFFFAOYSA-N 1 0 435.337 4.269 10 0 IIAERO COc1cc(CNCCC[NH2+]CCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013732958 556296401 /nfs/dbraw/zinc/29/64/01/556296401.db2.gz LSFIJHIXLBXQON-UHFFFAOYSA-N 1 0 447.790 4.296 10 0 IIAERO O=C(NC[C@H]1CCC2(CC[NH+](Cc3cnc(-c4ccccc4)s3)CC2)O1)c1cccnc1 ZINC000055326058 556740018 /nfs/dbraw/zinc/74/00/18/556740018.db2.gz LGNIBUGGDQGYGK-OAQYLSRUSA-N 1 0 448.592 4.149 10 0 IIAERO CN(C)c1nc(-c2ccccc2)ccc1C(=O)N1CC[NH+]([C@H]2CCc3ccccc3C2)CC1 ZINC000097570735 557219767 /nfs/dbraw/zinc/21/97/67/557219767.db2.gz QNBWLBFYHBETCU-DEOSSOPVSA-N 1 0 440.591 4.130 10 0 IIAERO CCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1cccc(-c3ccco3)c1)CC2 ZINC000014530291 557339374 /nfs/dbraw/zinc/33/93/74/557339374.db2.gz QBYGGEVPTYVQEC-UHFFFAOYSA-N 1 0 444.535 4.161 10 0 IIAERO CCOC(=O)[C@@]1(Cc2ccccc2C)CCC[N@H+](Cc2cc(OC)c(O)c(OC)c2)C1 ZINC000011843782 562979587 /nfs/dbraw/zinc/97/95/87/562979587.db2.gz ARNQPCCXZWYDNO-RUZDIDTESA-N 1 0 427.541 4.106 10 0 IIAERO COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)C[NH+]2CCCC2)cc1 ZINC000012436685 562982067 /nfs/dbraw/zinc/98/20/67/562982067.db2.gz HHVHRSBNVVYQGO-NRFANRHFSA-N 1 0 442.357 4.231 10 0 IIAERO COc1ccc(C(=O)N2C[C@@H](c3cccc(F)c3)[C@H](C[NH+]3CCCCC3)C2)cc1OC ZINC000034698236 568824103 /nfs/dbraw/zinc/82/41/03/568824103.db2.gz WJJGJKNSZKDHRF-IRLDBZIGSA-N 1 0 426.532 4.185 10 0 IIAERO CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CC[NH+](Cc2cnn(C)c2)CC1 ZINC000012191106 523951592 /nfs/dbraw/zinc/95/15/92/523951592.db2.gz ATXYQWXOIRWTQH-QFIPXVFZSA-N 1 0 440.588 4.216 10 0 IIAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]C3CC3)C[C@@H](c3ccc(F)cc3)N21 ZINC000035424249 523807988 /nfs/dbraw/zinc/80/79/88/523807988.db2.gz RWXSJUDIIKQNOG-ABQRKTDGSA-N 1 0 433.527 4.404 10 0 biogenic IIAERO COc1cccc2ccc(C[N@@H+]3CCC[C@H](N4CCN(c5ccc(F)cc5)CC4)C3)nc21 ZINC000020998382 524262423 /nfs/dbraw/zinc/26/24/23/524262423.db2.gz CCOCXWPPQIQJKO-DEOSSOPVSA-N 1 0 434.559 4.169 10 0 IIAERO COc1ccc2nc(N3CCC[C@@H](C(=O)NCCC[NH+]4C[C@@H](C)C[C@H](C)C4)C3)sc2c1 ZINC000004757532 556010032 /nfs/dbraw/zinc/01/00/32/556010032.db2.gz CQICWBGTNIQDSJ-GBESFXJTSA-N 1 0 444.645 4.006 10 0 IIAERO CCC(CC)(C(=O)NC1CC[NH+](Cc2ccccc2)CC1)N1C[C@@H](CC(C)C)CC1=O ZINC000033436020 556564444 /nfs/dbraw/zinc/56/44/44/556564444.db2.gz IHSOQHTXBZTGGK-QFIPXVFZSA-N 1 0 427.633 4.221 10 0 IIAERO CCNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2ccccc2C(F)(F)F)CN1Cc1cccc(Cl)c1 ZINC000023158828 557033018 /nfs/dbraw/zinc/03/30/18/557033018.db2.gz GPPMBOGOGYBNGR-QUCCMNQESA-N 1 0 439.909 4.228 10 0 IIAERO CN(C(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)N2CC[C@@H]3C[N@H+](C)CC[C@@H]32)cc1 ZINC000095996510 569378706 /nfs/dbraw/zinc/37/87/06/569378706.db2.gz XYFLQNWUFBRRNJ-UTKZUKDTSA-N 1 0 426.948 4.175 10 0 IIAERO O=C(Nc1cccc2ccccc21)O[C@@H]1CO[C@@H]2[C@@H]([NH2+]CCCc3ccccc3)CO[C@H]12 ZINC000004236481 291385789 /nfs/dbraw/zinc/38/57/89/291385789.db2.gz TVOJVKSRDLNWKH-ZYQDXHPFSA-N 1 0 432.520 4.146 10 0 biogenic IIAERO CC1CCN(c2nnc(-n3cccc3CN3CCC([NH+]4CCCCC4)CC3)s2)CC1 ZINC000020576392 521050255 /nfs/dbraw/zinc/05/02/55/521050255.db2.gz CPKFSOWYOXZPGH-UHFFFAOYSA-N 1 0 428.650 4.015 10 0 IIAERO COc1ccccc1CCNC(=O)[C@@H]1CC12CC[NH+](Cc1ccnc3ccccc13)CC2 ZINC000012159603 524418035 /nfs/dbraw/zinc/41/80/35/524418035.db2.gz GIXVGYMZFKYIRB-QHCPKHFHSA-N 1 0 429.564 4.204 10 0 IIAERO Cn1nnnc1SCC[NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000010315589 556330830 /nfs/dbraw/zinc/33/08/30/556330830.db2.gz MDNPDVWEEYQHLD-UHFFFAOYSA-N 1 0 447.395 4.402 10 0 IIAERO CC(C)[NH+]1CCC(CC(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=NC(C)(C)C)CC1 ZINC000065260124 556519019 /nfs/dbraw/zinc/51/90/19/556519019.db2.gz QWJDNCJOZXJOJE-AREMUKBSSA-N 1 0 439.648 4.402 10 0 IIAERO CCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2ccccc2C(F)(F)F)CN1Cc1ccc(Cl)cc1 ZINC000023361700 557351023 /nfs/dbraw/zinc/35/10/23/557351023.db2.gz BUCOFSYQFHCGTL-ICSRJNTNSA-N 1 0 439.909 4.228 10 0 IIAERO O=C(c1cccc2c1OCCO2)N1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000023437371 557354650 /nfs/dbraw/zinc/35/46/50/557354650.db2.gz ABPWZDYTHIKIOZ-UHFFFAOYSA-N 1 0 440.543 4.104 10 0 IIAERO CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(=O)OCCC23CC4CC(CC(C4)C2)C3)cc1 ZINC000003777540 562937668 /nfs/dbraw/zinc/93/76/68/562937668.db2.gz IPGLIOFIFLXLKR-IEFUJUGPSA-N 1 0 429.601 4.117 10 0 in-man IIAERO COc1ccccc1[C@@H](CNC(=O)c1ccc(OCc2c(C)noc2C)cc1)[NH+]1CCCC1 ZINC000009729442 562976214 /nfs/dbraw/zinc/97/62/14/562976214.db2.gz NWWAGNOUHDPQJS-XMMPIXPASA-N 1 0 449.551 4.446 10 0 IIAERO COc1cc(Br)c(O[C@H](C[NH3+])C(F)(F)C(F)(F)F)cc1Br ZINC000616569300 569587254 /nfs/dbraw/zinc/58/72/54/569587254.db2.gz JEEJLRZRBXXFOE-SECBINFHSA-N 1 0 443.004 4.124 10 0 IIAERO COc1cc2nc(N(C)C)c(C[NH2+]CCc3c[nH]c4ccccc34)cc2c(OC)c1OC ZINC000012127870 523068412 /nfs/dbraw/zinc/06/84/12/523068412.db2.gz JFHWXHPPONKFRS-UHFFFAOYSA-N 1 0 434.540 4.140 10 0 IIAERO CCn1nc(C(=O)N(C)Cc2ccco2)c2c1CC[C@H]([NH2+]Cc1nc3ccccc3s1)C2 ZINC000014748396 523610402 /nfs/dbraw/zinc/61/04/02/523610402.db2.gz PLJAFEZXSGHJOR-INIZCTEOSA-N 1 0 449.580 4.025 10 0 IIAERO COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc4c(cccc4NC(C)=O)n3)C2)cc1F ZINC000012297754 523780316 /nfs/dbraw/zinc/78/03/16/523780316.db2.gz CCCPIOWGNUDMOS-SFHVURJKSA-N 1 0 435.499 4.436 10 0 IIAERO C[C@@H]1CN(C(=O)c2cc3cc(C4(O)CC[NH+](Cc5ccccc5)CC4)ccc3o2)C[C@H](C)O1 ZINC000012218154 524856977 /nfs/dbraw/zinc/85/69/77/524856977.db2.gz ZPYLNWUAMGRHAJ-BGYRXZFFSA-N 1 0 448.563 4.166 10 0 IIAERO [NH3+][C@@H]1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1 ZINC000036351854 563093365 /nfs/dbraw/zinc/09/33/65/563093365.db2.gz NCWVUFUETBHBEA-GOSISDBHSA-N 1 0 428.458 4.362 10 0 IIAERO COC[C@H]1CCC[N@@H+](C2CCN(c3ccc(C(=O)N4CCc5ccccc5C4)cc3)CC2)C1 ZINC000012245181 522830030 /nfs/dbraw/zinc/83/00/30/522830030.db2.gz ZYDYXJRFHNBWCC-QFIPXVFZSA-N 1 0 447.623 4.212 10 0 IIAERO COCCN(CC1CC[NH+](Cc2ccccc2F)CC1)C(=O)c1cc2cc(F)ccc2[nH]1 ZINC000012590856 523689361 /nfs/dbraw/zinc/68/93/61/523689361.db2.gz VXSHSEFFBOYMSR-UHFFFAOYSA-N 1 0 441.522 4.447 10 0 IIAERO Cc1cc(C(=O)N2CCC[C@H]([NH+]3CCN(c4ccccc4C)CC3)C2)c2ccccc2n1 ZINC000055326130 569304403 /nfs/dbraw/zinc/30/44/03/569304403.db2.gz UTTWSJIRGVJTRH-QFIPXVFZSA-N 1 0 428.580 4.278 10 0 IIAERO COc1cc(Br)c(O[C@@H](C[NH3+])C(F)(F)C(F)(F)F)cc1Br ZINC000616569313 569587258 /nfs/dbraw/zinc/58/72/58/569587258.db2.gz JEEJLRZRBXXFOE-VIFPVBQESA-N 1 0 443.004 4.124 10 0 IIAERO CC(C)C[NH2+][C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(-c3ccccc3)cc2)n1 ZINC000005433949 291379291 /nfs/dbraw/zinc/37/92/91/291379291.db2.gz NNLMHEABEOKNPO-CXSMSNRLSA-N 1 0 430.552 4.003 10 0 IIAERO CC1(C)C[C@H]([NH2+]Cc2ccccn2)[C@@]2(CCC(=O)NCc3ccco3)CC[C@](C)(O)C[C@@H]12 ZINC000012491056 291379803 /nfs/dbraw/zinc/37/98/03/291379803.db2.gz PNVUQNTXKWVWCR-JPMIEVGJSA-N 1 0 439.600 4.197 10 0 IIAERO CCCCN(C)C(=O)c1nc2ccccn2c1C[NH2+]CCN1CC[C@H](c2ccccc2C)C1 ZINC000022914142 520397566 /nfs/dbraw/zinc/39/75/66/520397566.db2.gz BHFLCFWAYBGEPL-QFIPXVFZSA-N 1 0 447.627 4.094 10 0 IIAERO COC(=O)CC[C@@H](C)[NH+]1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 ZINC000012093274 523109675 /nfs/dbraw/zinc/10/96/75/523109675.db2.gz SCOWBGZVQGOZOG-MRXNPFEDSA-N 1 0 436.980 4.197 10 0 IIAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]C3CC3)C[C@@H](c3ccc(F)cc3)N21 ZINC000035424246 523808473 /nfs/dbraw/zinc/80/84/73/523808473.db2.gz RWXSJUDIIKQNOG-LDLZHSJESA-N 1 0 433.527 4.404 10 0 biogenic IIAERO Cc1ccc(C)c(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)c1 ZINC000012191128 524101735 /nfs/dbraw/zinc/10/17/35/524101735.db2.gz ZCJVKNUEQFIINJ-UHFFFAOYSA-N 1 0 445.588 4.483 10 0 IIAERO CCOc1cc(C[NH2+]CCc2ccc(OC)cc2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729633 556294485 /nfs/dbraw/zinc/29/44/85/556294485.db2.gz GRADEJGYEUGUOA-UHFFFAOYSA-N 1 0 445.523 4.194 10 0 IIAERO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc12 ZINC000020114381 563023753 /nfs/dbraw/zinc/02/37/53/563023753.db2.gz ZMCPCPDLULHOLJ-UHFFFAOYSA-N 1 0 442.485 4.495 10 0 IIAERO O=C(NCc1ccccc1)[C@H]1CCC[N@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000002960528 569432768 /nfs/dbraw/zinc/43/27/68/569432768.db2.gz FQDQKUMUXAMUTA-QHCPKHFHSA-N 1 0 439.563 4.191 10 0 IIAERO CC(C)C[C@@H]1[NH2+][C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2c[nH]c3cccc1c23 ZINC000049171432 291379559 /nfs/dbraw/zinc/37/95/59/291379559.db2.gz LXMDBZPPDDSDSK-ZEQRLZLVSA-N 1 0 434.559 4.257 10 0 biogenic IIAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]CCCn1ccnc1 ZINC000020929891 520290108 /nfs/dbraw/zinc/29/01/08/520290108.db2.gz WDLLGGCFURAEHL-UHFFFAOYSA-N 1 0 431.172 4.377 10 0 IIAERO CC[NH+]1CCN(CCNC(=O)c2cc(-c3ccccc3)c(N3CCCCCC3)s2)CC1 ZINC000020985782 521682909 /nfs/dbraw/zinc/68/29/09/521682909.db2.gz SFSCBTWMLKYTRF-UHFFFAOYSA-N 1 0 440.657 4.163 10 0 IIAERO Cc1cc(C(=O)NC[C@H](C)Oc2ccc(C[NH+]3CCC(c4ccccc4)CC3)cc2)n(C)n1 ZINC000020861718 524094609 /nfs/dbraw/zinc/09/46/09/524094609.db2.gz MVBNFDNZFMYOOV-NRFANRHFSA-N 1 0 446.595 4.305 10 0 IIAERO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2oc(=O)n(Cc3ccccc3)c2c1 ZINC000021021416 527530637 /nfs/dbraw/zinc/53/06/37/527530637.db2.gz MMJDFEDNTDRWFY-UHFFFAOYSA-N 1 0 441.531 4.037 10 0 IIAERO COc1ccc2nc(N3CCC[C@@H](C(=O)NCCC[NH+]4C[C@H](C)C[C@@H](C)C4)C3)sc2c1 ZINC000004757534 556010085 /nfs/dbraw/zinc/01/00/85/556010085.db2.gz CQICWBGTNIQDSJ-GUDVDZBRSA-N 1 0 444.645 4.006 10 0 IIAERO COc1ccc(CC[NH2+]Cc2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)cc1 ZINC000013731433 556295825 /nfs/dbraw/zinc/29/58/25/556295825.db2.gz CEOPMKOSPYJGQQ-UHFFFAOYSA-N 1 0 434.536 4.362 10 0 IIAERO COc1cc(/C=C/C[NH+]2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)ccc1O ZINC000012057939 562980591 /nfs/dbraw/zinc/98/05/91/562980591.db2.gz YYXREBRYNQVUEK-SNAWJCMRSA-N 1 0 436.552 4.193 10 0 IIAERO CN(C(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)N2CC[C@H]3C[N@H+](C)CC[C@@H]32)cc1 ZINC000222204338 568884918 /nfs/dbraw/zinc/88/49/18/568884918.db2.gz XYFLQNWUFBRRNJ-UWJYYQICSA-N 1 0 426.948 4.175 10 0 IIAERO O=S(=O)(c1cccc2ccccc21)n1ccc2ccc(N3CC[N@@H+]4CCC[C@@H]4C3)cc21 ZINC000013645866 132352351 /nfs/dbraw/zinc/35/23/51/132352351.db2.gz XNELKPKYCQGGFW-JOCHJYFZSA-N 1 0 431.561 4.316 10 0 in-vitro IIAERO CCCCN(C)C(=O)c1nc2ccccn2c1C[NH2+]CCN1CC[C@@H](c2ccccc2C)C1 ZINC000022914137 520397398 /nfs/dbraw/zinc/39/73/98/520397398.db2.gz BHFLCFWAYBGEPL-JOCHJYFZSA-N 1 0 447.627 4.094 10 0 IIAERO Fc1ccc(F)c(CN2CCC[C@@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)c1F ZINC000012166374 526348103 /nfs/dbraw/zinc/34/81/03/526348103.db2.gz WIHMRTKSWMRIIY-MRXNPFEDSA-N 1 0 436.547 4.461 10 0 IIAERO O=c1cc(C[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)nc(-c2cccc(Cl)c2)[nH]1 ZINC000073642934 527475754 /nfs/dbraw/zinc/47/57/54/527475754.db2.gz ZCOFGBPENXMIKJ-UHFFFAOYSA-N 1 0 430.335 4.227 10 0 IIAERO O=C1CCCN1CCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000013727595 556293867 /nfs/dbraw/zinc/29/38/67/556293867.db2.gz FOTRTXLLNUOQMN-UHFFFAOYSA-N 1 0 435.337 4.269 10 0 IIAERO COc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729691 556294704 /nfs/dbraw/zinc/29/47/04/556294704.db2.gz JLWIKXDTVMWWDG-UHFFFAOYSA-N 1 0 431.540 4.378 10 0 IIAERO CC(=O)N1CCN(CCOc2ccc(C[N@H+](C)Cc3cc4ccccc4s3)cc2)CC1 ZINC000015071902 556496644 /nfs/dbraw/zinc/49/66/44/556496644.db2.gz UXALOQSTFZCEJX-UHFFFAOYSA-N 1 0 437.609 4.076 10 0 IIAERO CCN(C)c1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3 ZINC000669385150 568886588 /nfs/dbraw/zinc/88/65/88/568886588.db2.gz BDSXKVFGXWZJQU-UHFFFAOYSA-N 1 0 430.577 4.462 10 0 IIAERO COc1ccc2nc(N3CCC[C@H](C(=O)NCCC[NH+]4[C@H](C)CCC[C@H]4C)C3)sc2c1 ZINC000245295340 568914315 /nfs/dbraw/zinc/91/43/15/568914315.db2.gz CXIIYQXCLMLOKP-QRVBRYPASA-N 1 0 444.645 4.291 10 0 IIAERO Cc1ccccc1NC(=O)Nc1ccnn1C1CC[NH+](Cc2cccc3nonc32)CC1 ZINC000055384784 569404151 /nfs/dbraw/zinc/40/41/51/569404151.db2.gz HMZBTIGFBHNEFI-UHFFFAOYSA-N 1 0 431.500 4.209 10 0 IIAERO COc1cc(C[NH+]2CCC(c3nc(C)ccc3C(=O)N3CCC(C)CC3)CC2)ccc1O ZINC000037554545 569588050 /nfs/dbraw/zinc/58/80/50/569588050.db2.gz OCPVGQXBGPYBNK-UHFFFAOYSA-N 1 0 437.584 4.356 10 0 IIAERO CCn1cc(C[N@@H+]2CCC[C@@H](C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)cn1 ZINC000012314536 523371857 /nfs/dbraw/zinc/37/18/57/523371857.db2.gz KDEIZPKINVOIPA-HXUWFJFHSA-N 1 0 428.540 4.297 10 0 IIAERO COc1ccc(C(=O)N2C[C@H](C[NH+]3CCCCC3)[C@@H](c3cccc(F)c3)C2)cc1OC ZINC000034698237 523675311 /nfs/dbraw/zinc/67/53/11/523675311.db2.gz WJJGJKNSZKDHRF-RBBKRZOGSA-N 1 0 426.532 4.185 10 0 IIAERO COc1cc(C[NH2+]CCOCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000010435705 556334597 /nfs/dbraw/zinc/33/45/97/556334597.db2.gz DFXJZQOYWGVMTP-UHFFFAOYSA-N 1 0 434.747 4.333 10 0 IIAERO O=C([C@H]1CC12CC[NH+](Cc1ccc(F)cc1)CC2)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000011783535 556351801 /nfs/dbraw/zinc/35/18/01/556351801.db2.gz JYPPMEYMAGXADC-QBHGEWLWSA-N 1 0 447.598 4.285 10 0 IIAERO CC(C)[NH2+]C[C@H](O)COc1ccc(CC(=O)OCCC23CC4CC(CC(C4)C2)C3)cc1 ZINC000005442107 562943958 /nfs/dbraw/zinc/94/39/58/562943958.db2.gz IPGLIOFIFLXLKR-JHLQHZFVSA-N 1 0 429.601 4.117 10 0 in-man IIAERO C[NH+](C)CCN(Cc1ccco1)C(=O)c1oc2ccccc2c1NC(=O)c1ccccc1 ZINC000008597194 562953968 /nfs/dbraw/zinc/95/39/68/562953968.db2.gz OXPYDXMHWHPGNV-UHFFFAOYSA-N 1 0 431.492 4.482 10 0 IIAERO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(C[S@](=O)c2ccc(F)cc2)o1 ZINC000009115775 562967184 /nfs/dbraw/zinc/96/71/84/562967184.db2.gz XGXCEHFDRIDEDR-WJOKGBTCSA-N 1 0 440.540 4.121 10 0 IIAERO C[NH+]1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)c(Cl)c4)c3c2)CC1 ZINC000040936664 563112839 /nfs/dbraw/zinc/11/28/39/563112839.db2.gz MQZJBVHUSKMWHO-UHFFFAOYSA-N 1 0 430.339 4.136 10 0 IIAERO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)[N@@H+]2C/C=C/I ZINC000058512113 563143890 /nfs/dbraw/zinc/14/38/90/563143890.db2.gz YYCOWMQMXNLRHZ-DXWKFQSLSA-N 1 0 425.310 4.053 10 0 IIAERO CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CC[NH+](CC(C)(C)C)CC2 ZINC000014744720 519652436 /nfs/dbraw/zinc/65/24/36/519652436.db2.gz BBQRQYFOJVICSE-UHFFFAOYSA-N 1 0 428.621 4.205 10 0 IIAERO Cc1cccc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)Cc2ccccc2)[C@@H]3O)c1 ZINC000012100258 524390890 /nfs/dbraw/zinc/39/08/90/524390890.db2.gz RECLXOVASNNHND-IZLXSDGUSA-N 1 0 440.587 4.303 10 0 IIAERO COc1ccc2nc(N3CCC[C@@H](C(=O)NCCC[N@H+]4[C@H](C)CCC[C@@H]4C)C3)sc2c1 ZINC000004757553 556010099 /nfs/dbraw/zinc/01/00/99/556010099.db2.gz CXIIYQXCLMLOKP-CEXWTWQISA-N 1 0 444.645 4.291 10 0 IIAERO CCOc1cccc(C[NH2+]CCCSc2nnnn2C)c1OCc1ccc(Cl)cc1 ZINC000013730255 556295185 /nfs/dbraw/zinc/29/51/85/556295185.db2.gz SMXZTSOAJBCMID-UHFFFAOYSA-N 1 0 447.992 4.113 10 0 IIAERO CCOc1cc(CNCCC[NH2+]CCO)cc(Cl)c1OCc1ccccc1Cl ZINC000013732938 556296376 /nfs/dbraw/zinc/29/63/76/556296376.db2.gz FCWSFGCEQWKHLK-UHFFFAOYSA-N 1 0 427.372 4.033 10 0 IIAERO CC(C)[NH+]1CCC(CC(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=NC(C)(C)C)CC1 ZINC000065260125 556518982 /nfs/dbraw/zinc/51/89/82/556518982.db2.gz QWJDNCJOZXJOJE-SANMLTNESA-N 1 0 439.648 4.402 10 0 IIAERO COc1ccc(CN2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)c(F)c1 ZINC000011911353 556672138 /nfs/dbraw/zinc/67/21/38/556672138.db2.gz KVEOUFPIOYVCDD-IBGZPJMESA-N 1 0 430.593 4.192 10 0 IIAERO COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(C(=O)[C@H]1CCCCC[N@@H+]1C)CC2 ZINC000015063458 568635368 /nfs/dbraw/zinc/63/53/68/568635368.db2.gz RKPNCJBSSKNJIJ-XMMPIXPASA-N 1 0 449.595 4.026 10 0 IIAERO Cc1cc(C(=O)N2CCC[C@@H]([NH+]3CCN(c4ccccc4C)CC3)C2)c2ccccc2n1 ZINC000055326128 569304379 /nfs/dbraw/zinc/30/43/79/569304379.db2.gz UTTWSJIRGVJTRH-JOCHJYFZSA-N 1 0 428.580 4.278 10 0 IIAERO Cc1nn(-c2cccc(F)c2)c2nc(C)cc(C(=O)NCCC[N@@H+](C)Cc3ccccc3)c12 ZINC000009266386 569517471 /nfs/dbraw/zinc/51/74/71/569517471.db2.gz RFVSSXVTVDGNAM-UHFFFAOYSA-N 1 0 445.542 4.428 10 0 IIAERO Cc1cc(C(=O)NC[C@@H](C)Oc2ccc(C[NH+]3CCC(c4ccccc4)CC3)cc2)n(C)n1 ZINC000020861724 524087123 /nfs/dbraw/zinc/08/71/23/524087123.db2.gz MVBNFDNZFMYOOV-OAQYLSRUSA-N 1 0 446.595 4.305 10 0 IIAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]CCCN2CCOCC2)cc1 ZINC000020874550 524627749 /nfs/dbraw/zinc/62/77/49/524627749.db2.gz BPCYRXRCESRFRS-UHFFFAOYSA-N 1 0 433.390 4.148 10 0 IIAERO COc1cccc(-c2cc(CC3(O)CC[NH+](Cc4ccc(-n5cccn5)cc4)CC3)on2)c1 ZINC000012585394 525706081 /nfs/dbraw/zinc/70/60/81/525706081.db2.gz JQHVVYPGJJJERM-UHFFFAOYSA-N 1 0 444.535 4.106 10 0 IIAERO CCCCOCCC[NH2+]Cc1ccc(Oc2nnnn2-c2ccccc2)c(OCC)c1 ZINC000013720184 556289404 /nfs/dbraw/zinc/28/94/04/556289404.db2.gz HBERIXQEBXQEKE-UHFFFAOYSA-N 1 0 425.533 4.150 10 0 IIAERO CC[NH+](CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)S2 ZINC000003589636 562936592 /nfs/dbraw/zinc/93/65/92/562936592.db2.gz ZXWLLRQFVGQWBH-ZHZULCJRSA-N 1 0 429.973 4.497 10 0 IIAERO O=C1NC(=O)C(c2cn(CC[C@H]3CCCC[NH2+]3)c3ccccc23)=C1c1c[nH]c2ccccc12 ZINC000003871741 562939130 /nfs/dbraw/zinc/93/91/30/562939130.db2.gz FZUIMWOIRBMAOH-QGZVFWFLSA-N 1 0 438.531 4.222 10 0 IIAERO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CSc1cc(=O)n(C)c2ccc(Cl)cc12 ZINC000020280280 563024403 /nfs/dbraw/zinc/02/44/03/563024403.db2.gz QAEFWRFPHWXYHR-KRWDZBQOSA-N 1 0 436.021 4.055 10 0 IIAERO O=C(C[N@@H+]1C[C@H]2[C@@H](C1)CCC[C@@H]2Cc1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000536558808 568929171 /nfs/dbraw/zinc/92/91/71/568929171.db2.gz AFFLOFZORVRBBR-MBOZVWFJSA-N 1 0 438.959 4.451 10 0 IIAERO CCCOc1c(Cl)cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1OCC ZINC000020932089 520295500 /nfs/dbraw/zinc/29/55/00/520295500.db2.gz RYLVEDZHHOGGES-UHFFFAOYSA-N 1 0 447.992 4.385 10 0 IIAERO CCOC(=O)C1(Cc2cccc(OC)c2)CC[NH+](Cc2cc(=O)c3ccccc3[nH]2)CC1 ZINC000012298977 520465432 /nfs/dbraw/zinc/46/54/32/520465432.db2.gz PPSIYGADKPOMNV-UHFFFAOYSA-N 1 0 434.536 4.337 10 0 IIAERO COC(=O)CC[C@H](C)[NH+]1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 ZINC000012093278 523115844 /nfs/dbraw/zinc/11/58/44/523115844.db2.gz SCOWBGZVQGOZOG-INIZCTEOSA-N 1 0 436.980 4.197 10 0 IIAERO COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc4cc(NC(C)=O)ccc4n3)C2)cc1F ZINC000012449358 523780086 /nfs/dbraw/zinc/78/00/86/523780086.db2.gz OHKSSOPUDVGOQQ-IBGZPJMESA-N 1 0 435.499 4.436 10 0 IIAERO Cc1cc(C)n(C[C@@H](C)[NH+]2CCC(n3nccc3NC(=O)Nc3ccccc3C)CC2)n1 ZINC000012579747 524531095 /nfs/dbraw/zinc/53/10/95/524531095.db2.gz LYXUOLNBSCEAFX-HXUWFJFHSA-N 1 0 435.576 4.374 10 0 IIAERO COc1ccc2nc(N3CCC[C@H](C(=O)NCCC[NH+]4[C@@H](C)CCC[C@@H]4C)C3)sc2c1 ZINC000015942152 525672095 /nfs/dbraw/zinc/67/20/95/525672095.db2.gz CXIIYQXCLMLOKP-FHWLQOOXSA-N 1 0 444.645 4.291 10 0 IIAERO O=C1CC[C@H](CC[NH2+]CCOc2ccc(F)cc2)N1Cc1nc(-c2ccccc2)cs1 ZINC000012190858 526993613 /nfs/dbraw/zinc/99/36/13/526993613.db2.gz CQVCAJADBXRAQI-HXUWFJFHSA-N 1 0 439.556 4.499 10 0 IIAERO COC(=O)c1sc2nc(C[N@H+](C)CC(C)C)ccc2c1NC(=O)Cc1ccccc1F ZINC000011841403 556364983 /nfs/dbraw/zinc/36/49/83/556364983.db2.gz GNBSPHZTMCKPQE-UHFFFAOYSA-N 1 0 443.544 4.491 10 0 IIAERO Cc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c1 ZINC000011999563 556385558 /nfs/dbraw/zinc/38/55/58/556385558.db2.gz GBHFFQZCFUTTQF-HSZRJFAPSA-N 1 0 448.563 4.134 10 0 IIAERO CN1CC[NH+]([C@H](CNc2nc(-c3cccnc3)nc3ccccc32)c2cccs2)CC1 ZINC000022919528 557046647 /nfs/dbraw/zinc/04/66/47/557046647.db2.gz HUGYZANTNTXAAM-OAQYLSRUSA-N 1 0 430.581 4.154 10 0 IIAERO CN1CC[NH+]([C@@H](CNc2nc(-c3cccnc3)nc3ccccc32)c2cccs2)CC1 ZINC000022919522 557046736 /nfs/dbraw/zinc/04/67/36/557046736.db2.gz HUGYZANTNTXAAM-NRFANRHFSA-N 1 0 430.581 4.154 10 0 IIAERO Cc1cc2c(cc1NC(=O)CN1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)OCO2 ZINC000022945500 557054492 /nfs/dbraw/zinc/05/44/92/557054492.db2.gz UFDOFXBRLHRZDR-UHFFFAOYSA-N 1 0 443.547 4.069 10 0 IIAERO CN(C)c1nc(-c2ccccc2)ccc1C(=O)N1CC[NH+]([C@@H]2CCc3ccccc3C2)CC1 ZINC000097570734 557219706 /nfs/dbraw/zinc/21/97/06/557219706.db2.gz QNBWLBFYHBETCU-XMMPIXPASA-N 1 0 440.591 4.130 10 0 IIAERO Nc1c(Cl)cc([C@@H](O)C[NH2+]CCCCCCOCCc2ccccn2)cc1Cl ZINC000003796407 562938147 /nfs/dbraw/zinc/93/81/47/562938147.db2.gz NUBLQEKABJXICM-FQEVSTJZSA-N 1 0 426.388 4.413 10 0 in-man IIAERO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000036248204 563092403 /nfs/dbraw/zinc/09/24/03/563092403.db2.gz PTXOOZZUDQZJHO-GOSISDBHSA-N 1 0 439.506 4.336 10 0 in-vitro IIAERO Nc1c2c(nn1-c1cccc(F)c1)nc(NCC[NH+]1CCCCC1)nc2-c1ccccc1F ZINC000037358917 569176822 /nfs/dbraw/zinc/17/68/22/569176822.db2.gz IOXUKXMXAMMVJT-UHFFFAOYSA-N 1 0 449.509 4.241 10 0 IIAERO COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](C[NH2+]Cc4cccc(Cl)c4)O3)no2)cc1 ZINC000077263316 291382938 /nfs/dbraw/zinc/38/29/38/291382938.db2.gz XQGNCEHLZGUHBH-WPFOTENUSA-N 1 0 442.943 4.244 10 0 IIAERO CCCOc1c(Br)cc(C[NH2+]CCCN2CCCC2=O)cc1Br ZINC000020927067 520290676 /nfs/dbraw/zinc/29/06/76/520290676.db2.gz BSAYMEGWFZAYFM-UHFFFAOYSA-N 1 0 448.199 4.103 10 0 IIAERO COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1CC(C)C ZINC000012246141 524473405 /nfs/dbraw/zinc/47/34/05/524473405.db2.gz JSMQKRUBQRXKNV-NQIIRXRSSA-N 1 0 438.597 4.079 10 0 IIAERO Cc1cc(C)n(C[C@H](C)[NH+]2CCC(n3nccc3NC(=O)Nc3ccccc3C)CC2)n1 ZINC000012579738 524533870 /nfs/dbraw/zinc/53/38/70/524533870.db2.gz LYXUOLNBSCEAFX-FQEVSTJZSA-N 1 0 435.576 4.374 10 0 IIAERO O=C(NCc1cccnc1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccccc1 ZINC000012242143 526767899 /nfs/dbraw/zinc/76/78/99/526767899.db2.gz UQSYTCDDWOBNDW-OFNKIYASSA-N 1 0 443.576 4.010 10 0 IIAERO COc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731408 556295736 /nfs/dbraw/zinc/29/57/36/556295736.db2.gz FSIOAOMODRXVHJ-UHFFFAOYSA-N 1 0 434.492 4.040 10 0 IIAERO CCOc1cccc(C[NH2+]CCN2CCOCC2)c1OCc1ccc(Cl)cc1Cl ZINC000022937140 557053445 /nfs/dbraw/zinc/05/34/45/557053445.db2.gz HIYGBOJXYPPARM-UHFFFAOYSA-N 1 0 439.383 4.393 10 0 IIAERO O=C1NC(=O)C(c2cn(CC[C@@H]3CCCC[NH2+]3)c3ccccc23)=C1c1c[nH]c2ccccc12 ZINC000002572833 562928362 /nfs/dbraw/zinc/92/83/62/562928362.db2.gz FZUIMWOIRBMAOH-KRWDZBQOSA-N 1 0 438.531 4.222 10 0 IIAERO COc1ccccc1[C@H](CNC(=O)c1ccc(OCc2c(C)noc2C)cc1)[NH+]1CCCC1 ZINC000009729440 562976175 /nfs/dbraw/zinc/97/61/75/562976175.db2.gz NWWAGNOUHDPQJS-DEOSSOPVSA-N 1 0 449.551 4.446 10 0 IIAERO CN(C(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)N2CC[C@@H]3C[N@H+](C)CC[C@H]32)cc1 ZINC000095996509 569378724 /nfs/dbraw/zinc/37/87/24/569378724.db2.gz XYFLQNWUFBRRNJ-DYESRHJHSA-N 1 0 426.948 4.175 10 0 IIAERO CCCNC(=O)[C@H]([NH3+])Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 ZINC000035396360 519895104 /nfs/dbraw/zinc/89/51/04/519895104.db2.gz PYSBOGZHEFMCJK-AREMUKBSSA-N 1 0 438.575 4.119 10 0 IIAERO Cc1ccc(COc2cccc(C[NH2+]CCSc3nnnn3-c3ccccc3)c2)cc1 ZINC000020874524 524631107 /nfs/dbraw/zinc/63/11/07/524631107.db2.gz SYGGKKANRLLBAQ-UHFFFAOYSA-N 1 0 431.565 4.432 10 0 IIAERO C[N@H+](Cc1ccc2nccnc2c1)C1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1 ZINC000011790836 536474024 /nfs/dbraw/zinc/47/40/24/536474024.db2.gz DJDHEDAYIMCBJQ-UHFFFAOYSA-N 1 0 443.595 4.403 10 0 IIAERO Clc1ccc(COc2ccc(C[NH2+]CCN3CCOCC3)cc2Br)cc1 ZINC000020876497 526951149 /nfs/dbraw/zinc/95/11/49/526951149.db2.gz RPAYOBLMEXTJQO-UHFFFAOYSA-N 1 0 439.781 4.103 10 0 IIAERO O=C(Cn1cc(-c2nnc(C[NH+]3CCCCC3)o2)c2ccccc21)NCc1ccccc1F ZINC000035226098 527364561 /nfs/dbraw/zinc/36/45/61/527364561.db2.gz GTCGFBGORBVTFU-UHFFFAOYSA-N 1 0 447.514 4.133 10 0 IIAERO CCn1c2ccccc2c2cc(C[NH+]3CCC4(CC3)C(=O)N(C(C)C)C(=O)N4C)ccc21 ZINC000014742858 556439704 /nfs/dbraw/zinc/43/97/04/556439704.db2.gz ZWKNPTHNMFYBMT-UHFFFAOYSA-N 1 0 432.568 4.451 10 0 IIAERO O=C(Cn1ccc2c1ccnc2SCc1ccc(F)cc1)NCCC[NH+]1CCCC1 ZINC000033298587 557074540 /nfs/dbraw/zinc/07/45/40/557074540.db2.gz IMWZESPFYXGJLO-UHFFFAOYSA-N 1 0 426.561 4.070 10 0 IIAERO O[C@H](c1ccc(F)cc1)C1CC[NH+](CCc2ccc(I)cc2)CC1 ZINC000013473859 562988499 /nfs/dbraw/zinc/98/84/99/562988499.db2.gz YORZCXHZMVRQBX-HXUWFJFHSA-N 1 0 439.312 4.418 10 0 IIAERO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1OC ZINC000028383454 563054176 /nfs/dbraw/zinc/05/41/76/563054176.db2.gz ISLXQOTWHJZSMU-UHFFFAOYSA-N 1 0 436.915 4.203 10 0 IIAERO CC(C)(C)[NH2+]C[C@@H](O)c1sc(Br)c(Br)c1Br ZINC000033829505 563084774 /nfs/dbraw/zinc/08/47/74/563084774.db2.gz GZIZNAUDKBTEPL-RXMQYKEDSA-N 1 0 436.007 4.457 10 0 IIAERO O=S(=O)(c1cccc2ccccc21)n1ccc2ccc(N3CC[N@@H+]4CCC[C@H]4C3)cc21 ZINC000058533539 563143956 /nfs/dbraw/zinc/14/39/56/563143956.db2.gz XNELKPKYCQGGFW-QFIPXVFZSA-N 1 0 431.561 4.316 10 0 in-vitro IIAERO CC1=C2C[C@@H]3[C@H](CC(=O)[C@@H]4C[C@H](O)CC[C@@]34C)[C@H]2CC[C@@]12O[C@H]1C[C@@H](C)C[NH2+][C@@H]1[C@@H]2C ZINC000669679209 568938020 /nfs/dbraw/zinc/93/80/20/568938020.db2.gz KYELXPJVGNZIGC-QDDFAZQCSA-N 1 0 427.629 4.261 10 0 IIAERO O=C(NCc1ccccc1)[C@@H]1CCC[N@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000002960529 569432776 /nfs/dbraw/zinc/43/27/76/569432776.db2.gz FQDQKUMUXAMUTA-HSZRJFAPSA-N 1 0 439.563 4.191 10 0 IIAERO COc1ccc(C[NH2+]C2CCN(c3nc(C)c4cc5c(cc4n3)CCC5)CC2)cc1OC ZINC000011814166 132340491 /nfs/dbraw/zinc/34/04/91/132340491.db2.gz WDKDEDYEGJWDEA-UHFFFAOYSA-N 1 0 432.568 4.203 10 0 IIAERO CCOc1cc(C[NH2+]CCCN2CCOCC2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874813 520711346 /nfs/dbraw/zinc/71/13/46/520711346.db2.gz ZUKGXDHLNOKRJO-UHFFFAOYSA-N 1 0 432.992 4.438 10 0 IIAERO CCC(=O)Nc1cccnc1-c1ccc(C(=O)NCCC[N@H+](C)Cc2ccccc2)cc1 ZINC000021708546 521230958 /nfs/dbraw/zinc/23/09/58/521230958.db2.gz VEEPWNSTNABXRK-UHFFFAOYSA-N 1 0 430.552 4.349 10 0 IIAERO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CCCN(Cc3ccc4cccc(F)c4n3)C1)CC2 ZINC000020869670 523030893 /nfs/dbraw/zinc/03/08/93/523030893.db2.gz PEYDBBGZWNWSKA-JOCHJYFZSA-N 1 0 435.543 4.414 10 0 IIAERO CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CC[NH+](Cc2cnn(C)c2)CC1 ZINC000012191107 523951611 /nfs/dbraw/zinc/95/16/11/523951611.db2.gz ATXYQWXOIRWTQH-JOCHJYFZSA-N 1 0 440.588 4.216 10 0 IIAERO Cc1ccccc1[C@H]([NH2+]C1CCN(c2ccc(C(=O)N(C)C)cc2)CC1)c1ccncc1 ZINC000012134565 525430349 /nfs/dbraw/zinc/43/03/49/525430349.db2.gz PSKFNUFDGMQWKV-AREMUKBSSA-N 1 0 428.580 4.440 10 0 IIAERO O=C(NCc1ccco1)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035869947 526777280 /nfs/dbraw/zinc/77/72/80/526777280.db2.gz FETGPEOJDGKBCJ-ISKFKSNPSA-N 1 0 435.955 4.113 10 0 IIAERO O=C(NCc1ccco1)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035869949 526777293 /nfs/dbraw/zinc/77/72/93/526777293.db2.gz FETGPEOJDGKBCJ-VWNXMTODSA-N 1 0 435.955 4.113 10 0 IIAERO O=C(OCc1ccccc1)[C@H]1C[NH+](Cc2ccccc2)C[C@@H]1C(=O)OCc1ccccc1 ZINC000575444859 568884668 /nfs/dbraw/zinc/88/46/68/568884668.db2.gz XWAZDQXUQXMLOS-DQEYMECFSA-N 1 0 429.516 4.221 10 0 IIAERO CN(C(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)N2CC[C@H]3C[N@H+](C)CC[C@H]32)cc1 ZINC000230229743 569440349 /nfs/dbraw/zinc/44/03/49/569440349.db2.gz XYFLQNWUFBRRNJ-LAUBAEHRSA-N 1 0 426.948 4.175 10 0 IIAERO CCCOc1ccc(Br)cc1C[NH2+]CCSc1nnnn1-c1ccccc1 ZINC000020929411 520324773 /nfs/dbraw/zinc/32/47/73/520324773.db2.gz UVJSXWHHJABCNC-UHFFFAOYSA-N 1 0 448.390 4.096 10 0 IIAERO COc1cccc2ccc(C[N@@H+]3CCC[C@@H](N4CCN(c5ccc(F)cc5)CC4)C3)nc21 ZINC000020998380 524262102 /nfs/dbraw/zinc/26/21/02/524262102.db2.gz CCOCXWPPQIQJKO-XMMPIXPASA-N 1 0 434.559 4.169 10 0 IIAERO Cc1nc(CC(=O)NCCCOc2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cs1 ZINC000012150009 526790290 /nfs/dbraw/zinc/79/02/90/526790290.db2.gz BXGLENGJTSUPCY-UHFFFAOYSA-N 1 0 435.593 4.138 10 0 IIAERO COc1ccc(C(=O)N2C[C@@H](C[NH+]3CCCCC3)[C@@H](c3cccc(F)c3)C2)cc1OC ZINC000034698238 555812130 /nfs/dbraw/zinc/81/21/30/555812130.db2.gz WJJGJKNSZKDHRF-IFMALSPDSA-N 1 0 426.532 4.185 10 0 IIAERO COc1ccc(C(=O)N(c2ccc(OC)cc2)C2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000034682781 555817114 /nfs/dbraw/zinc/81/71/14/555817114.db2.gz FZMROAUCRVECII-UHFFFAOYSA-N 1 0 431.536 4.410 10 0 IIAERO COc1cc(C[NH2+]CCCN2CCCC2=O)cc(Br)c1OCc1ccccc1 ZINC000013727449 556293784 /nfs/dbraw/zinc/29/37/84/556293784.db2.gz GJZPUPPTPCFXFQ-UHFFFAOYSA-N 1 0 447.373 4.139 10 0 IIAERO CCN1CCC[C@@H]1C[NH2+]Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O ZINC000032740368 556300523 /nfs/dbraw/zinc/30/05/23/556300523.db2.gz HDFVLFGEKXGDMR-JOCHJYFZSA-N 1 0 428.536 4.220 10 0 IIAERO OCCOCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000010435684 556334619 /nfs/dbraw/zinc/33/46/19/556334619.db2.gz NLHFIIIVKDUSGA-UHFFFAOYSA-N 1 0 449.172 4.433 10 0 IIAERO Cc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c1 ZINC000011999561 556385294 /nfs/dbraw/zinc/38/52/94/556385294.db2.gz GBHFFQZCFUTTQF-QHCPKHFHSA-N 1 0 448.563 4.134 10 0 IIAERO O=C1CCC2(CC[NH+](Cc3cccn3-c3cccnc3)CC2)N1OCc1ccccc1F ZINC000072128394 556580013 /nfs/dbraw/zinc/58/00/13/556580013.db2.gz MUDYSQMFCMKBTA-UHFFFAOYSA-N 1 0 434.515 4.100 10 0 IIAERO Cc1ccccc1CN(C(=O)c1cccs1)c1ccc(CC(=O)NCC[NH+](C)C)cc1 ZINC000037556477 556645022 /nfs/dbraw/zinc/64/50/22/556645022.db2.gz ZVHWIXKCGNZACZ-UHFFFAOYSA-N 1 0 435.593 4.124 10 0 IIAERO C[C@H](CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 ZINC000045966726 556688737 /nfs/dbraw/zinc/68/87/37/556688737.db2.gz HMQMOPCYCIADEW-OAQYLSRUSA-N 1 0 435.612 4.052 10 0 IIAERO C[NH2+]CCCNCc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000010435503 557220225 /nfs/dbraw/zinc/22/02/25/557220225.db2.gz QWFPHSGGAKEIGK-UHFFFAOYSA-N 1 0 442.195 4.490 10 0 IIAERO NC(=O)C1(N2CCCCC2)CC[NH+](CCCN2c3ccccc3CCc3ccccc32)CC1 ZINC000000597537 562918484 /nfs/dbraw/zinc/91/84/84/562918484.db2.gz NWPJLRSCSQHPJV-UHFFFAOYSA-N 1 0 446.639 4.119 10 0 in-man IIAERO COc1ccccc1N1CCN(C(=O)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H](CC(C)C)[NH2+]2)CC1 ZINC000049171406 291384019 /nfs/dbraw/zinc/38/40/19/291384019.db2.gz LGSHJYSHALLPAB-GOTSBHOMSA-N 1 0 446.595 4.127 10 0 biogenic IIAERO CCOc1cc(C[NH2+]CCSc2nnnn2C)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874865 520716469 /nfs/dbraw/zinc/71/64/69/520716469.db2.gz ROWNSCAOLSULKW-UHFFFAOYSA-N 1 0 447.992 4.032 10 0 IIAERO COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc4c(cccc4NC(C)=O)n3)C2)cc1F ZINC000012297753 523776205 /nfs/dbraw/zinc/77/62/05/523776205.db2.gz CCCPIOWGNUDMOS-GOSISDBHSA-N 1 0 435.499 4.436 10 0 IIAERO COc1cccc2ccc(C[N@@H+]3CCC[C@H](N4CCN(c5ccccc5C)CC4)C3)nc21 ZINC000020999371 524262873 /nfs/dbraw/zinc/26/28/73/524262873.db2.gz CRMCJVAOZXVJKN-DEOSSOPVSA-N 1 0 430.596 4.338 10 0 IIAERO COc1ccccc1CC[NH2+]Cc1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000013719457 556289034 /nfs/dbraw/zinc/28/90/34/556289034.db2.gz UIAHXVVGKFQYAU-UHFFFAOYSA-N 1 0 434.536 4.362 10 0 IIAERO Cc1c(C[NH2+]CCCSc2nnnn2C)c2ccccc2n1Cc1ccccc1Cl ZINC000010315672 556330929 /nfs/dbraw/zinc/33/09/29/556330929.db2.gz QMZMXNBXXSRVKY-UHFFFAOYSA-N 1 0 441.004 4.447 10 0 IIAERO CC(C)(C)CC(=O)N1CCC([NH+]2CCC(C(=O)N[C@H]3CCCc4ccccc43)CC2)CC1 ZINC000034912321 518613428 /nfs/dbraw/zinc/61/34/28/518613428.db2.gz AXCJUDYPRDJTBT-DEOSSOPVSA-N 1 0 439.644 4.319 10 0 IIAERO CCC(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3cccn3-c3cccnc3)CC2)[C@H]1OC ZINC000012511515 521183377 /nfs/dbraw/zinc/18/33/77/521183377.db2.gz KCDHUJLAOWBOMU-FTJBHMTQSA-N 1 0 444.579 4.002 10 0 IIAERO COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc4cc(NC(C)=O)ccc4n3)C2)cc1F ZINC000012449357 523775555 /nfs/dbraw/zinc/77/55/55/523775555.db2.gz OHKSSOPUDVGOQQ-LJQANCHMSA-N 1 0 435.499 4.436 10 0 IIAERO COc1cccc2ccc(C[N@@H+]3CCC[C@@H](N4CCN(c5ccccc5C)CC4)C3)nc21 ZINC000020999370 524261264 /nfs/dbraw/zinc/26/12/64/524261264.db2.gz CRMCJVAOZXVJKN-XMMPIXPASA-N 1 0 430.596 4.338 10 0 IIAERO COc1ccccc1CCNC(=O)[C@H]1CC12CC[NH+](Cc1ccnc3ccccc13)CC2 ZINC000012159611 524417674 /nfs/dbraw/zinc/41/76/74/524417674.db2.gz GIXVGYMZFKYIRB-HSZRJFAPSA-N 1 0 429.564 4.204 10 0 IIAERO O=C(c1cnc(CN2CCCC2)s1)N1CC[C@]2(C1)CCC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000012718808 526872568 /nfs/dbraw/zinc/87/25/68/526872568.db2.gz ALHXZTABANCAKK-XMMPIXPASA-N 1 0 442.604 4.006 10 0 IIAERO Cn1nnnc1SCCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Cl)o1 ZINC000020875725 527659429 /nfs/dbraw/zinc/65/94/29/527659429.db2.gz ILUAZBFBTMFFFH-UHFFFAOYSA-N 1 0 442.770 4.158 10 0 IIAERO CCN1CCC[C@H]1C[NH2+]Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O ZINC000032740369 556300563 /nfs/dbraw/zinc/30/05/63/556300563.db2.gz HDFVLFGEKXGDMR-QFIPXVFZSA-N 1 0 428.536 4.220 10 0 IIAERO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2cc(OC)c(O)c(OC)c2)CC1 ZINC000011662460 562978977 /nfs/dbraw/zinc/97/89/77/562978977.db2.gz OGYTUJDUNCOYJS-UHFFFAOYSA-N 1 0 443.540 4.024 10 0 IIAERO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(SC)cc2)cc1OC ZINC000028392564 563054457 /nfs/dbraw/zinc/05/44/57/563054457.db2.gz OGTOAPUDELAZCY-UHFFFAOYSA-N 1 0 430.574 4.133 10 0 IIAERO C[NH+]1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)cc4Cl)c3c2)CC1 ZINC000040936662 563112858 /nfs/dbraw/zinc/11/28/58/563112858.db2.gz FOCCIZUKXRUVPC-UHFFFAOYSA-N 1 0 430.339 4.136 10 0 IIAERO COc1cc(C[NH2+]CCCCCO)cc(Br)c1OCc1ccccc1F ZINC000013726996 556293504 /nfs/dbraw/zinc/29/35/04/556293504.db2.gz WEFMJXSXEWQKMI-UHFFFAOYSA-N 1 0 426.326 4.428 10 0 IIAERO CC[N@H+](Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)CCc1ccccc1)CCO2 ZINC000014880659 557522026 /nfs/dbraw/zinc/52/20/26/557522026.db2.gz LLAUJPZGJKRWLZ-UHFFFAOYSA-N 1 0 429.564 4.458 10 0 IIAERO O[C@@H](c1ccc(F)cc1)C1CC[NH+](CCc2ccc(I)cc2)CC1 ZINC000013473860 562988486 /nfs/dbraw/zinc/98/84/86/562988486.db2.gz YORZCXHZMVRQBX-FQEVSTJZSA-N 1 0 439.312 4.418 10 0 IIAERO C[NH+]1CCN(c2ccc3ncc(C(N)=O)c(Nc4cccc(Cl)c4Cl)c3c2)CC1 ZINC000040936665 563112827 /nfs/dbraw/zinc/11/28/27/563112827.db2.gz MEBLWRXAWHUORA-UHFFFAOYSA-N 1 0 430.339 4.136 10 0 IIAERO CC(C)c1cc(C(=O)N2Cc3ccc(OCC[NH2+]CC(C)(C)C)cc3C2)c(O)cc1O ZINC000058554469 563144442 /nfs/dbraw/zinc/14/44/42/563144442.db2.gz RKICJLSKDUSLPK-UHFFFAOYSA-N 1 0 426.557 4.392 10 0 IIAERO CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)C[NH2+][C@@H]1[C@H]2C ZINC000077312221 569293538 /nfs/dbraw/zinc/29/35/38/569293538.db2.gz KYELXPJVGNZIGC-DAJTVJDXSA-N 1 0 427.629 4.261 10 0 in-vitro IIAERO CC(C)C[NH+]1CCC(O)(c2ccc3oc(C(=O)N(C)CCc4ccccn4)cc3c2)CC1 ZINC000012243130 519720662 /nfs/dbraw/zinc/72/06/62/519720662.db2.gz FVXJWMUWDVFDID-UHFFFAOYSA-N 1 0 435.568 4.082 10 0 IIAERO CCOC(=O)Cc1ccc(NC(=O)N2CCC[C@@H](C[N@@H+]3CCc4ccccc4C3)C2)cc1 ZINC000020532110 520903850 /nfs/dbraw/zinc/90/38/50/520903850.db2.gz PAHQBBVJEIAGTR-NRFANRHFSA-N 1 0 435.568 4.094 10 0 IIAERO COc1cc(C[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876305 522451626 /nfs/dbraw/zinc/45/16/26/522451626.db2.gz GWQZTBIUKXMUAN-UHFFFAOYSA-N 1 0 435.145 4.425 10 0 IIAERO COc1cccc(C(=O)N2CCC3(CC2)Nc2cccnc2[NH+]=C3NCc2ccccc2)c1 ZINC000065265649 525797851 /nfs/dbraw/zinc/79/78/51/525797851.db2.gz GZBHHCVMUDDMRQ-UHFFFAOYSA-N 1 0 441.535 4.011 10 0 IIAERO O=C(NCc1ccco1)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035869948 526778737 /nfs/dbraw/zinc/77/87/37/526778737.db2.gz FETGPEOJDGKBCJ-UPVQGACJSA-N 1 0 435.955 4.113 10 0 IIAERO O=C1CC[C@@H]2C[N@H+](Cc3ccccc3C(F)(F)F)CC[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000012217423 526993296 /nfs/dbraw/zinc/99/32/96/526993296.db2.gz UAGHXQFNNQVCHA-QUCCMNQESA-N 1 0 446.469 4.447 10 0 IIAERO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)NCc1ccc(F)cc1 ZINC000015673297 527125030 /nfs/dbraw/zinc/12/50/30/527125030.db2.gz QIOWKOGYPCBJNB-OALUTQOASA-N 1 0 425.479 4.095 10 0 IIAERO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@@H+]1CCC[C@H]1CC(N)=O ZINC000034799981 563087154 /nfs/dbraw/zinc/08/71/54/563087154.db2.gz CFQAZHZKWMMXOV-AWEZNQCLSA-N 1 0 443.910 4.014 10 0 IIAERO CC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc21 ZINC000072318554 563168551 /nfs/dbraw/zinc/16/85/51/563168551.db2.gz WSOHOUHPUOAXIN-UHFFFAOYSA-N 1 0 443.559 4.041 10 0 IIAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]CCCN1CCCC1=O ZINC000020929980 520289100 /nfs/dbraw/zinc/28/91/00/520289100.db2.gz JNSMVRUEJPQQHH-UHFFFAOYSA-N 1 0 448.199 4.103 10 0 IIAERO CCOC(=O)Cc1ccc(NC(=O)N2CCC[C@H](C[N@@H+]3CCc4ccccc4C3)C2)cc1 ZINC000020532111 520905385 /nfs/dbraw/zinc/90/53/85/520905385.db2.gz PAHQBBVJEIAGTR-OAQYLSRUSA-N 1 0 435.568 4.094 10 0 IIAERO CC[N@@H+]1CCc2c(CNC(=O)Nc3ccsc3C(=O)OC)c(-n3cccc3)sc2C1 ZINC000020860258 521723618 /nfs/dbraw/zinc/72/36/18/521723618.db2.gz CZOGFSFZJFFAAU-UHFFFAOYSA-N 1 0 444.582 4.087 10 0 IIAERO COc1ccc(C(=O)N2C[C@H](C[NH+]3CCCCC3)[C@H](c3cccc(F)c3)C2)cc1OC ZINC000034698235 523670145 /nfs/dbraw/zinc/67/01/45/523670145.db2.gz WJJGJKNSZKDHRF-UNMCSNQZSA-N 1 0 426.532 4.185 10 0 IIAERO Cc1ccc(COc2ccccc2C[NH2+]CCSc2nnnn2-c2ccccc2)cc1 ZINC000020873682 524632005 /nfs/dbraw/zinc/63/20/05/524632005.db2.gz XLSOVFMHRVSWSM-UHFFFAOYSA-N 1 0 431.565 4.432 10 0 IIAERO COc1cc(C[NH2+]CCCCCO)cc(Br)c1OCc1ccc(F)cc1 ZINC000013726993 556293512 /nfs/dbraw/zinc/29/35/12/556293512.db2.gz RMDHONLQINIMKI-UHFFFAOYSA-N 1 0 426.326 4.428 10 0 IIAERO O[C@@H](c1ccc(F)cc1)C1CC[NH+](CCc2cccc(I)c2)CC1 ZINC000013473858 562988507 /nfs/dbraw/zinc/98/85/07/562988507.db2.gz ABHOAXOMMBWABW-FQEVSTJZSA-N 1 0 439.312 4.418 10 0 IIAERO COc1ccc2c(c1)C[C@@H](c1nc3c(cc(-c4ccncc4)cc3OCC[NH+](C)C)[nH]1)CO2 ZINC000049070504 563137703 /nfs/dbraw/zinc/13/77/03/563137703.db2.gz UKDIJCUOOMWYEL-HXUWFJFHSA-N 1 0 444.535 4.293 10 0 IIAERO