smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@@H]1[C@H](OC(=O)/C=C/c2ccc(OCC[NH+](C)C)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000003982162 194368036 /nfs/dbraw/zinc/36/80/36/194368036.db2.gz ZEZFKUBILQRZCK-MJSCXXSSSA-N 1 0 499.648 4.260 10 0 investigational JIAERO CN(Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCc3ccccc3C2)no1)Cc1ccccc1 ZINC000012482129 523172444 /nfs/dbraw/zinc/17/24/44/523172444.db2.gz PDHFHKYDMVSWCD-AHWVRZQESA-N 1 0 472.633 4.050 10 0 biogenic JIAERO COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CC[NH+](C[C@H](C)CCC=C(C)C)CC2)C1=O ZINC000014988165 523806084 /nfs/dbraw/zinc/80/60/84/523806084.db2.gz OKICIQUHROOOOH-DFHRPNOPSA-N 1 0 485.669 4.269 10 0 JIAERO COc1ccc(NC(=O)c2cc3cc(C4(O)CC[NH+]([C@H]5CCSC5)CC4)ccc3o2)cc1OC ZINC000012327469 524629641 /nfs/dbraw/zinc/62/96/41/524629641.db2.gz SHOWAWRFYSCEQB-FQEVSTJZSA-N 1 0 482.602 4.491 10 0 JIAERO O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccccc4Cl)CC3)ccc2o1 ZINC000014955005 526520281 /nfs/dbraw/zinc/52/02/81/526520281.db2.gz VYZNWCZEBFQGPC-NRFANRHFSA-N 1 0 468.981 4.479 10 0 JIAERO O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccccc4Cl)CC3)ccc2o1 ZINC000014955010 526600696 /nfs/dbraw/zinc/60/06/96/526600696.db2.gz VYZNWCZEBFQGPC-OAQYLSRUSA-N 1 0 468.981 4.479 10 0 JIAERO CC[NH+](CC)CCN1C(=O)CC[C@@H]2CN(C(=O)c3cccc(-c4cccc(F)c4)c3)CC[C@@H]21 ZINC000011881288 555849521 /nfs/dbraw/zinc/84/95/21/555849521.db2.gz VLPVZAVDDLHVKI-NOZRDPDXSA-N 1 0 451.586 4.288 10 0 JIAERO COc1cc(C)c(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)cc1C ZINC000012150415 555922413 /nfs/dbraw/zinc/92/24/13/555922413.db2.gz RHKIVBBTWRLENP-XMMPIXPASA-N 1 0 492.616 4.451 10 0 JIAERO COc1ccc(/C=C/C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)cc1 ZINC000012190059 555936705 /nfs/dbraw/zinc/93/67/05/555936705.db2.gz WDIOCEMXTKVHHR-DBTPONLISA-N 1 0 490.600 4.347 10 0 JIAERO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Nc2cccc(OC(F)(F)F)c2)cc1OC ZINC000028383443 563063106 /nfs/dbraw/zinc/06/31/06/563063106.db2.gz VSRISVPSCMDVMK-UHFFFAOYSA-N 1 0 468.476 4.309 10 0 JIAERO C[C@H](Cc1ccc2c(c1)OCO2)C[NH+]1CCC2(CCC(=O)N2OCc2ccccc2F)CC1 ZINC000072149195 569699736 /nfs/dbraw/zinc/69/97/36/569699736.db2.gz GGRKSBIZMLYOQJ-LJQANCHMSA-N 1 0 454.542 4.322 10 0 JIAERO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCc1ccc(F)cc1)C2 ZINC000230138115 570045760 /nfs/dbraw/zinc/04/57/60/570045760.db2.gz DMEJODBZYUEDRQ-BDYUSTAISA-N 1 0 477.555 4.153 10 0 JIAERO O=C(NCc1cccnc1)[C@@H]1C[C@H]([NH2+]Cc2ccccc2C(F)(F)F)CN1C1Cc2ccccc2C1 ZINC000020998059 195265000 /nfs/dbraw/zinc/26/50/00/195265000.db2.gz QVRNREZSOKMNCN-OZXSUGGESA-N 1 0 494.561 4.117 10 0 JIAERO CN1CCC([N@H+](C)Cc2cccc(OC[C@@H]3CCCN(C(=O)Cc4cccs4)C3)c2)CC1 ZINC000012218706 523319360 /nfs/dbraw/zinc/31/93/60/523319360.db2.gz LTWNULRLJMUPSD-JOCHJYFZSA-N 1 0 455.668 4.134 10 0 JIAERO COc1ccc(-n2cc(C(=O)Nc3ccccc3N3CC[NH+](C)CC3)c3ccccc3c2=O)cc1 ZINC000020508885 523327082 /nfs/dbraw/zinc/32/70/82/523327082.db2.gz OOXJATMLBZRKGI-UHFFFAOYSA-N 1 0 468.557 4.003 10 0 JIAERO CC[C@]1(C2CC[NH+](Cc3cc(C)cc(C)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000012213262 523608106 /nfs/dbraw/zinc/60/81/06/523608106.db2.gz NKFZBCJIKUKYRB-HHHXNRCGSA-N 1 0 463.578 4.145 10 0 JIAERO C[C@@H](Cc1ccc2c(c1)OCO2)C[NH+]1CCC2(CCC(=O)N2OCc2ccccc2F)CC1 ZINC000072149194 524899687 /nfs/dbraw/zinc/89/96/87/524899687.db2.gz GGRKSBIZMLYOQJ-IBGZPJMESA-N 1 0 454.542 4.322 10 0 JIAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@@H](C)[C@H]1Sc2ccccc2N(Cc2ccc(C)cc2)C1=O ZINC000009692897 555421738 /nfs/dbraw/zinc/42/17/38/555421738.db2.gz RLBHAGANARNYSZ-XZDHIHRUSA-N 1 0 451.636 4.239 10 0 JIAERO CCOc1cc(C[NH2+]CCOCCO)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000010435679 555709932 /nfs/dbraw/zinc/70/99/32/555709932.db2.gz HRCIJQYDWBRRAZ-UHFFFAOYSA-N 1 0 458.780 4.179 10 0 JIAERO Oc1ccc2c(c1)N(CCCC[NH+]1CCN(c3cccc(Cl)c3Cl)CC1)[C@@H](O)CC2 ZINC000077291412 569705575 /nfs/dbraw/zinc/70/55/75/569705575.db2.gz CZPAXGIKKRSFRB-QFIPXVFZSA-N 1 0 450.410 4.372 10 0 in-vitro JIAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H](C)[C@H]1Sc2ccccc2N(Cc2ccc(C)cc2)C1=O ZINC000248113217 570074345 /nfs/dbraw/zinc/07/43/45/570074345.db2.gz RLBHAGANARNYSZ-ZILOHOTNSA-N 1 0 451.636 4.239 10 0 JIAERO COc1cccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccc(Cl)cc3)CC[C@H]2N2CCOCC2)c1 ZINC000020782198 195224963 /nfs/dbraw/zinc/22/49/63/195224963.db2.gz INRVIRMEEPYJSQ-SQJMNOBHSA-N 1 0 472.029 4.290 10 0 JIAERO CCCOc1ccc(Br)cc1C[NH2+]CCCSc1nnnn1-c1ccccc1 ZINC000020929417 195250541 /nfs/dbraw/zinc/25/05/41/195250541.db2.gz KPRUJUCUEQUEPN-UHFFFAOYSA-N 1 0 462.417 4.486 10 0 JIAERO COc1cccc(-c2ccnc(-n3ncc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)c3C)n2)c1 ZINC000014997868 525715714 /nfs/dbraw/zinc/71/57/14/525715714.db2.gz IJRPPWAFEQSLRL-UHFFFAOYSA-N 1 0 482.588 4.041 10 0 JIAERO O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CC[NH+](Cc4ccoc4)CC3)ccc2o1 ZINC000014881696 526700475 /nfs/dbraw/zinc/70/04/75/526700475.db2.gz WIKFSYDGGBVBLU-UHFFFAOYSA-N 1 0 474.513 4.168 10 0 JIAERO CCOc1cc(C[NH2+]CCOCCO)cc(Br)c1OCc1ccccc1Cl ZINC000010435682 555709957 /nfs/dbraw/zinc/70/99/57/555709957.db2.gz DDXXYUCHEIIQTE-UHFFFAOYSA-N 1 0 458.780 4.179 10 0 JIAERO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](CCc3ccccc3)CC2)N1Cc1ccccc1 ZINC000014533972 555822279 /nfs/dbraw/zinc/82/22/79/555822279.db2.gz RUDXNJZXAJDDOJ-UHFFFAOYSA-N 1 0 454.574 4.123 10 0 JIAERO COc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)c1 ZINC000012128003 555910695 /nfs/dbraw/zinc/91/06/95/555910695.db2.gz QGRXTKXJLZVANY-UHFFFAOYSA-N 1 0 466.603 4.114 10 0 JIAERO COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)c1F ZINC000006716969 562938174 /nfs/dbraw/zinc/93/81/74/562938174.db2.gz CJUWBZDJMYYRDG-QFIPXVFZSA-N 1 0 495.501 4.160 10 0 in-vitro JIAERO COc1cc2c(cc1N1CCN(C)CC1)[nH+]cc(C(N)=O)c2Nc1cccc(Cl)c1Cl ZINC000040933424 563156858 /nfs/dbraw/zinc/15/68/58/563156858.db2.gz RVJLRHLTXYUCLQ-UHFFFAOYSA-N 1 0 460.365 4.145 10 0 JIAERO C[C@@H](c1ccc2c(c1)OCCO2)N(C)Cc1nc2cc(Cl)ccc2c(N2CCOCC2)n1 ZINC000020778469 195224256 /nfs/dbraw/zinc/22/42/56/195224256.db2.gz BWLRAQUQOSDHOZ-INIZCTEOSA-N 1 0 454.958 4.084 10 0 JIAERO COC(=O)CC[C@H]1CN(Cc2cc(F)ccc2F)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000012244795 523120924 /nfs/dbraw/zinc/12/09/24/523120924.db2.gz YWTALFRHYOFDSJ-YADARESESA-N 1 0 475.555 4.070 10 0 JIAERO COCCN1C(=O)N(Cc2ccccc2)C2(CC[NH+](Cc3ccccc3-c3ccco3)CC2)C1=O ZINC000014746062 523803973 /nfs/dbraw/zinc/80/39/73/523803973.db2.gz WCVKEOWDSMNFDL-UHFFFAOYSA-N 1 0 473.573 4.392 10 0 JIAERO COc1ccc(CCN2C(=O)N(C)C(=O)C23CC[NH+](Cc2ccccc2-c2ccco2)CC3)cc1 ZINC000014746518 523944862 /nfs/dbraw/zinc/94/48/62/523944862.db2.gz KKHMQDAYEJHURI-UHFFFAOYSA-N 1 0 473.573 4.427 10 0 JIAERO C[C@@H](CCc1ccccc1)[NH2+]Cc1ccc(OC[C@@H](O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000013726460 524535148 /nfs/dbraw/zinc/53/51/48/524535148.db2.gz LAVVICYYYYGCIE-CCLHPLFOSA-N 1 0 459.590 4.100 10 0 JIAERO C[C@@H](CNC(=O)c1cncs1)Oc1cccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000014991235 524729158 /nfs/dbraw/zinc/72/91/58/524729158.db2.gz NLLAEDOLVIAEBF-SFHVURJKSA-N 1 0 471.026 4.316 10 0 JIAERO COc1cccc(C[N@H+](C[C@H](O)c2ccccc2)C[C@@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000036146508 525924023 /nfs/dbraw/zinc/92/40/23/525924023.db2.gz FUVJSQZQGIITOX-ZCYQVOJMSA-N 1 0 460.530 4.153 10 0 JIAERO O=C(CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCN(c2ncc3ccccc3n2)CC1 ZINC000014993010 526496394 /nfs/dbraw/zinc/49/63/94/526496394.db2.gz ZWRLOAYSPJSYSH-NDEPHWFRSA-N 1 0 493.611 4.304 10 0 JIAERO COc1ccc(CC[C@H](C)[N@@H+]2CCc3c(c(C(=O)NCc4cccnc4)nn3CC(C)C)C2)cc1 ZINC000014542093 555832698 /nfs/dbraw/zinc/83/26/98/555832698.db2.gz FBAAMNGDCOUKEP-NRFANRHFSA-N 1 0 475.637 4.252 10 0 JIAERO C[C@H](CNC(=O)c1cc2ncccn2n1)Oc1ccc(C[NH+]2CCC(c3ccccc3)CC2)cc1 ZINC000011983237 555877254 /nfs/dbraw/zinc/87/72/54/555877254.db2.gz FBCKYNIJDFTBAF-OAQYLSRUSA-N 1 0 469.589 4.306 10 0 JIAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1C(C)C ZINC000011978287 562958135 /nfs/dbraw/zinc/95/81/35/562958135.db2.gz GHQNSLRCTWTRLH-HXUWFJFHSA-N 1 0 450.562 4.114 10 0 JIAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]C[C@H]3CCCO3)C[C@@H](c3ccccc3F)N21 ZINC000012603061 195048107 /nfs/dbraw/zinc/04/81/07/195048107.db2.gz YYHHDVFRVXBRKV-QRLJEUSUSA-N 1 0 477.580 4.420 10 0 biogenic JIAERO C[C@H](CNC(=O)c1cncs1)Oc1cccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000014991237 524472955 /nfs/dbraw/zinc/47/29/55/524472955.db2.gz NLLAEDOLVIAEBF-GOSISDBHSA-N 1 0 471.026 4.316 10 0 JIAERO O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@@H]1C[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000011681022 555799136 /nfs/dbraw/zinc/79/91/36/555799136.db2.gz PQXKDMSYBGKCJA-CCMPBZAMSA-N 1 0 492.689 4.256 10 0 JIAERO COc1ccc(CN(Cc2cccnc2)C(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)c(OC)c1OC ZINC000020568251 555821785 /nfs/dbraw/zinc/82/17/85/555821785.db2.gz YTDYQHSRDAFAEC-UHFFFAOYSA-N 1 0 486.682 4.293 10 0 JIAERO O=C(CC[C@H]1C[N@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1)Nc1ccc(F)cc1 ZINC000019745265 556365978 /nfs/dbraw/zinc/36/59/78/556365978.db2.gz CTHRONVBFMHWGD-GBXCKJPGSA-N 1 0 459.993 4.421 10 0 JIAERO c1cncc(OC2CC[NH+](Cc3ccc4c(c3)CN(Cc3ccc5c(c3)OCCO5)CCO4)CC2)c1 ZINC000011996359 562958307 /nfs/dbraw/zinc/95/83/07/562958307.db2.gz QAVQZWCEHKZKMB-UHFFFAOYSA-N 1 0 487.600 4.291 10 0 JIAERO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCc1ccc(F)cc1)C2 ZINC000035911154 569726390 /nfs/dbraw/zinc/72/63/90/569726390.db2.gz DMEJODBZYUEDRQ-XNMGPUDCSA-N 1 0 477.555 4.153 10 0 JIAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H](C)[C@@H]1Sc2ccccc2N(Cc2ccc(C)cc2)C1=O ZINC000104773064 569846281 /nfs/dbraw/zinc/84/62/81/569846281.db2.gz RLBHAGANARNYSZ-ZYKOEDHHSA-N 1 0 451.636 4.239 10 0 JIAERO COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CC[NH+](C[C@@H](C)CCC=C(C)C)CC2)C1=O ZINC000014988159 523805716 /nfs/dbraw/zinc/80/57/16/523805716.db2.gz OKICIQUHROOOOH-DWACAAAGSA-N 1 0 485.669 4.269 10 0 JIAERO COc1ccc(CC[C@@H](C)[N@@H+]2CCc3c(c(C(=O)NCc4cccnc4)nn3CC(C)C)C2)cc1 ZINC000014542092 523981290 /nfs/dbraw/zinc/98/12/90/523981290.db2.gz FBAAMNGDCOUKEP-OAQYLSRUSA-N 1 0 475.637 4.252 10 0 JIAERO COc1ccc(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)cc1C ZINC000012218537 524033847 /nfs/dbraw/zinc/03/38/47/524033847.db2.gz WDMFSXSQMRIAQZ-UHFFFAOYSA-N 1 0 461.587 4.184 10 0 JIAERO COc1cccc(C[C@@H](C2CCN(C(=O)COc3ccccc3)CC2)[N@H+](C)Cc2ccccn2)c1 ZINC000014884328 526069890 /nfs/dbraw/zinc/06/98/90/526069890.db2.gz FRKUEJKDASOMFZ-NDEPHWFRSA-N 1 0 473.617 4.451 10 0 JIAERO COc1cc(C[NH2+]CCCN2CCCC2=O)cc(Br)c1OCc1ccccc1F ZINC000013727613 555601583 /nfs/dbraw/zinc/60/15/83/555601583.db2.gz TZHKMLXUTQANPF-UHFFFAOYSA-N 1 0 465.363 4.278 10 0 JIAERO OCC[NH2+]CCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013732902 555604822 /nfs/dbraw/zinc/60/48/22/555604822.db2.gz UQEPXEFNSBPTDY-UHFFFAOYSA-N 1 0 462.215 4.397 10 0 JIAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 ZINC000012004699 562958454 /nfs/dbraw/zinc/95/84/54/562958454.db2.gz ABSGASSTGJDGNJ-LJQANCHMSA-N 1 0 456.550 4.167 10 0 JIAERO COc1c(Br)cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1Br ZINC000020927381 195249604 /nfs/dbraw/zinc/24/96/04/195249604.db2.gz GSQNLDUDWGVDTR-UHFFFAOYSA-N 1 0 499.232 4.078 10 0 JIAERO CCCOc1c(Br)cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1OCC ZINC000020932537 195251861 /nfs/dbraw/zinc/25/18/61/195251861.db2.gz AARKIIFVJCPJMO-UHFFFAOYSA-N 1 0 492.443 4.494 10 0 JIAERO CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CC[NH+](C1CCSCC1)CC2 ZINC000014744235 519652188 /nfs/dbraw/zinc/65/21/88/519652188.db2.gz SFXAHDAJXLEEMZ-UHFFFAOYSA-N 1 0 458.672 4.055 10 0 JIAERO CC[NH+](CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2-c2ccco2)C1 ZINC000012332436 520845145 /nfs/dbraw/zinc/84/51/45/520845145.db2.gz IWDXHQDAALWCKX-OAQYLSRUSA-N 1 0 482.588 4.244 10 0 JIAERO CCOc1ccc2nc(N3CCC[C@@H]([NH+]4CCC(N5CCSCC5)CC4)CC3)nc(C)c2c1 ZINC000014989551 521303892 /nfs/dbraw/zinc/30/38/92/521303892.db2.gz XXNFUYQEKBPMLO-OAQYLSRUSA-N 1 0 469.699 4.209 10 0 JIAERO CC[C@H]1C[N@H+](CCC(=O)N2CCN(c3cccc(OC)c3)CC2)Cc2ccc(Cl)cc2O1 ZINC000014984285 523275244 /nfs/dbraw/zinc/27/52/44/523275244.db2.gz YOOWTKQZOTUPGH-QFIPXVFZSA-N 1 0 458.002 4.061 10 0 JIAERO COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CC[NH+](C[C@@H](C)CCC=C(C)C)CC2)C1=O ZINC000014988162 523805217 /nfs/dbraw/zinc/80/52/17/523805217.db2.gz OKICIQUHROOOOH-RBISFHTESA-N 1 0 485.669 4.269 10 0 JIAERO CCOc1cccc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(Cl)cc1 ZINC000013730198 555603186 /nfs/dbraw/zinc/60/31/86/555603186.db2.gz JFIDDKKOPREAGJ-UHFFFAOYSA-N 1 0 475.010 4.297 10 0 JIAERO CC[NH+](CC)CCN(C)C(=O)c1ccc(-c2cc3ccccc3s2)nc1N1CCOCC1 ZINC000020205609 555696735 /nfs/dbraw/zinc/69/67/35/555696735.db2.gz PLSNANOXULGXHL-UHFFFAOYSA-N 1 0 452.624 4.214 10 0 JIAERO O[C@@H](C[NH+](Cc1ccccc1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 ZINC000038211799 569801094 /nfs/dbraw/zinc/80/10/94/569801094.db2.gz STEPXTPIBUXRLE-NSIYGSDQSA-N 1 0 495.566 4.276 10 0 in-vitro JIAERO O=c1c(CO)coc2cc(OCCC[NH+]3CCC(c4noc5cc(F)ccc54)CC3)ccc12 ZINC000001893112 194153137 /nfs/dbraw/zinc/15/31/37/194153137.db2.gz ICAXEUYZCLRXKY-UHFFFAOYSA-N 1 0 452.482 4.214 10 0 investigational JIAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]CCCSc2nnnn2C)cc1 ZINC000020874667 195235617 /nfs/dbraw/zinc/23/56/17/195235617.db2.gz TVTKEIGECMNJRT-UHFFFAOYSA-N 1 0 462.417 4.132 10 0 JIAERO CCCOc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1Br ZINC000020926073 195249353 /nfs/dbraw/zinc/24/93/53/195249353.db2.gz WEZDVKSSONIYBL-UHFFFAOYSA-N 1 0 462.417 4.486 10 0 JIAERO COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@H](C)C[NH+](C)C)cnc2n1CCC(C)C ZINC000014750929 521772593 /nfs/dbraw/zinc/77/25/93/521772593.db2.gz KEWWWJOVJGZEEN-MRXNPFEDSA-N 1 0 455.559 4.076 10 0 JIAERO C[N@H+](Cc1ccc(OCCN2CCN(C(=O)C3CCC3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000012246811 523273296 /nfs/dbraw/zinc/27/32/96/523273296.db2.gz PSQIFNCNQCFATM-UHFFFAOYSA-N 1 0 472.633 4.190 10 0 JIAERO COc1cccc(C[C@H](C2CCN(C(=O)COc3ccccc3)CC2)[N@H+](C)Cc2ccccn2)c1 ZINC000014884330 526076474 /nfs/dbraw/zinc/07/64/74/526076474.db2.gz FRKUEJKDASOMFZ-MUUNZHRXSA-N 1 0 473.617 4.451 10 0 JIAERO O=C(CCc1nc2cc(F)ccc2[nH]1)NCC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1 ZINC000012218612 526653013 /nfs/dbraw/zinc/65/30/13/526653013.db2.gz LNMMTFZSPZTCGP-VWLOTQADSA-N 1 0 458.537 4.387 10 0 JIAERO COc1ccccc1/C=C/C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4CCCO4)cc3c2)CC1 ZINC000011783908 555815223 /nfs/dbraw/zinc/81/52/23/555815223.db2.gz WFASGJSBRKLYIZ-PTGVWUEVSA-N 1 0 490.600 4.347 10 0 JIAERO COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CC[N@@H+](Cc1ccc(CC(C)C)cc1)CC2 ZINC000020600554 555841731 /nfs/dbraw/zinc/84/17/31/555841731.db2.gz ZXGNGMBLWKYOJO-HXUWFJFHSA-N 1 0 477.605 4.198 10 0 JIAERO COc1cc(N)c(Br)cc1C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000004215067 562932746 /nfs/dbraw/zinc/93/27/46/562932746.db2.gz OVUIZYRVFCENSZ-UHFFFAOYSA-N 1 0 452.780 4.088 10 0 in-man JIAERO O=C(c1cccs1)N1CCOc2ccc(C[N@H+]3CCC[C@@H](C(=O)c4cccnc4)C3)cc2C1 ZINC000011841959 562957792 /nfs/dbraw/zinc/95/77/92/562957792.db2.gz JQTQXGWAJMYOQY-OAQYLSRUSA-N 1 0 461.587 4.273 10 0 JIAERO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1OC ZINC000028385392 563063257 /nfs/dbraw/zinc/06/32/57/563063257.db2.gz AYHCLRXGOTYZIO-UHFFFAOYSA-N 1 0 463.376 4.173 10 0 JIAERO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc4c(c2)CCO4)CCO3)C1 ZINC000014994983 520539876 /nfs/dbraw/zinc/53/98/76/520539876.db2.gz VQTVCYDTYPYUAC-VWLOTQADSA-N 1 0 477.649 4.097 10 0 JIAERO CCOc1ccc2nc(N3CCC[C@H]([NH+]4CCC(N5CCSCC5)CC4)CC3)nc(C)c2c1 ZINC000014989553 521303133 /nfs/dbraw/zinc/30/31/33/521303133.db2.gz XXNFUYQEKBPMLO-NRFANRHFSA-N 1 0 469.699 4.209 10 0 JIAERO COc1cccc(C(=O)N(Cc2cccc(F)c2)c2ccc(CC(=O)NCC[NH+]3CCCC3)cc2)c1 ZINC000034680033 525792266 /nfs/dbraw/zinc/79/22/66/525792266.db2.gz AUODSDMQXITXFA-UHFFFAOYSA-N 1 0 489.591 4.436 10 0 JIAERO O=C(NC1CC1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1C1CC[NH+](Cc2ccccc2)CC1 ZINC000014951564 527491033 /nfs/dbraw/zinc/49/10/33/527491033.db2.gz VUACKTFLZPDYAA-RPBOFIJWSA-N 1 0 453.627 4.304 10 0 JIAERO O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1C[C@H]1CCCC[C@@H]1C[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000003612860 554466923 /nfs/dbraw/zinc/46/69/23/554466923.db2.gz PQXKDMSYBGKCJA-NGQQDWMDSA-N 1 0 492.689 4.256 10 0 JIAERO Brc1cc(Br)cc(COC[C@H](c2ccccc2)N2CC[NH2+]CC2)c1 ZINC000022926755 563017643 /nfs/dbraw/zinc/01/76/43/563017643.db2.gz PYALTOQQRPEMLM-LJQANCHMSA-N 1 0 454.206 4.375 10 0 JIAERO CCOc1cc(C[NH2+]CCSc2nnnn2C)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874735 195235665 /nfs/dbraw/zinc/23/56/65/195235665.db2.gz PYWBCYHVGSXGHA-UHFFFAOYSA-N 1 0 492.443 4.141 10 0 JIAERO C[N@H+](Cc1ccc(OC2CCN(C(=O)c3cnsn3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014991597 523274128 /nfs/dbraw/zinc/27/41/28/523274128.db2.gz DCLGXJSEFYADBJ-UHFFFAOYSA-N 1 0 473.602 4.402 10 0 JIAERO COCC[N@H+](Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)Cc1cccc(F)c1)C(C)C ZINC000014886622 523753093 /nfs/dbraw/zinc/75/30/93/523753093.db2.gz GIAUIRNWBNILFA-UHFFFAOYSA-N 1 0 473.570 4.260 10 0 JIAERO O=C(CC[C@H]1C[N@@H+](Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)N1CCCCC1 ZINC000023337687 556047099 /nfs/dbraw/zinc/04/70/99/556047099.db2.gz NILJMXXBEHNBIM-AHKZPQOWSA-N 1 0 493.671 4.026 10 0 JIAERO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC ZINC000028375719 563062645 /nfs/dbraw/zinc/06/26/45/563062645.db2.gz HQKXUVXGDNWPRO-UHFFFAOYSA-N 1 0 452.477 4.430 10 0 JIAERO Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC[C@H]2CC[N@@H+]([C@H](C)c3ccccc3)C2)o1 ZINC000003063703 194222987 /nfs/dbraw/zinc/22/29/87/194222987.db2.gz ILSFWBRSRHPNAG-NHCUHLMSSA-N 1 0 466.603 4.375 10 0 JIAERO COc1cccc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1OCc1ccc(C)cc1 ZINC000020874019 195235692 /nfs/dbraw/zinc/23/56/92/195235692.db2.gz SOLYZEVFGCSHLP-UHFFFAOYSA-N 1 0 461.591 4.440 10 0 JIAERO CCCOc1c(Br)cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OC ZINC000020932991 195251831 /nfs/dbraw/zinc/25/18/31/195251831.db2.gz HIWQNTKSFPRAJQ-UHFFFAOYSA-N 1 0 492.443 4.494 10 0 JIAERO COc1ccccc1[C@@H]1CCC[N@@H+]1C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1 ZINC000014991904 524753692 /nfs/dbraw/zinc/75/36/92/524753692.db2.gz IWLMLRIBOFTNLK-DEOSSOPVSA-N 1 0 480.634 4.156 10 0 JIAERO C[C@H](CCc1ccccc1)[NH2+]Cc1ccc(OC[C@@H](O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000013726464 555600612 /nfs/dbraw/zinc/60/06/12/555600612.db2.gz LAVVICYYYYGCIE-NFQMXDRXSA-N 1 0 459.590 4.100 10 0 JIAERO CCOc1cccc(C[NH2+]CCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl ZINC000013730082 555603171 /nfs/dbraw/zinc/60/31/71/555603171.db2.gz GXQVKYUCIOTTHC-UHFFFAOYSA-N 1 0 468.410 4.377 10 0 JIAERO O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](Cc3cccs3)CC2)N1CCc1ccccc1 ZINC000014542481 555833419 /nfs/dbraw/zinc/83/34/19/555833419.db2.gz JZJLBSDQDAOVDA-UHFFFAOYSA-N 1 0 460.603 4.185 10 0 JIAERO COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CC[N@@H+](Cc1ccc(CC(C)C)cc1)CC2 ZINC000020600553 555841612 /nfs/dbraw/zinc/84/16/12/555841612.db2.gz ZXGNGMBLWKYOJO-FQEVSTJZSA-N 1 0 477.605 4.198 10 0 JIAERO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1C(C)C ZINC000011978291 562958170 /nfs/dbraw/zinc/95/81/70/562958170.db2.gz GHQNSLRCTWTRLH-FQEVSTJZSA-N 1 0 450.562 4.114 10 0 JIAERO COc1cccc(C(=O)N(Cc2ccccc2)c2cccc(CC(=O)NCC[NH+]3CCCC3)c2)c1 ZINC000037601391 569797369 /nfs/dbraw/zinc/79/73/69/569797369.db2.gz WVXRBGLHLXWLFO-UHFFFAOYSA-N 1 0 471.601 4.297 10 0 JIAERO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCc1ccc(F)cc1)C2 ZINC000169677584 569868804 /nfs/dbraw/zinc/86/88/04/569868804.db2.gz DMEJODBZYUEDRQ-AHKZPQOWSA-N 1 0 477.555 4.153 10 0 JIAERO Cn1cc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)C3CCCCC3)c4=O)C2)c2ccccc21 ZINC000003841797 194363882 /nfs/dbraw/zinc/36/38/82/194363882.db2.gz MQCFREBQDFGPCB-PZJWPPBQSA-N 1 0 458.606 4.478 10 0 biogenic JIAERO COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CC[NH+](Cc3ccc(CC(C)C)cc3)CC2)C1=O ZINC000014888083 523803078 /nfs/dbraw/zinc/80/30/78/523803078.db2.gz UAGUMHUZHNWHBR-LJAQVGFWSA-N 1 0 495.639 4.416 10 0 JIAERO COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CC[NH+](C[C@H](C)CCC=C(C)C)CC2)C1=O ZINC000014988167 523805065 /nfs/dbraw/zinc/80/50/65/523805065.db2.gz OKICIQUHROOOOH-SKCUWOTOSA-N 1 0 485.669 4.269 10 0 JIAERO O=C(Cn1cc(-c2nnc(C[NH+]3CCCCC3)o2)c2ccccc21)NCCCc1ccccc1 ZINC000033129339 527363721 /nfs/dbraw/zinc/36/37/21/527363721.db2.gz KUXUHSZBIVNTDI-UHFFFAOYSA-N 1 0 457.578 4.426 10 0 JIAERO c1[nH]c2ccccc2c1C[N@H+]1CCOc2ccc(CN3CCN(Cc4ccccn4)CC3)cc2C1 ZINC000020542932 555806271 /nfs/dbraw/zinc/80/62/71/555806271.db2.gz QOXYQLFPFFQIEP-UHFFFAOYSA-N 1 0 467.617 4.275 10 0 JIAERO CCOC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1C[NH2+][C@H]1CCOC(C)(C)C1 ZINC000012039435 555892264 /nfs/dbraw/zinc/89/22/64/555892264.db2.gz ZLSAPZXTRATAFB-KRWDZBQOSA-N 1 0 470.595 4.228 10 0 JIAERO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCc1ccc(F)cc1)C2 ZINC000230138119 570045777 /nfs/dbraw/zinc/04/57/77/570045777.db2.gz DMEJODBZYUEDRQ-VPUSJEBWSA-N 1 0 477.555 4.153 10 0 JIAERO CC(=O)Nc1cc2nc(C)n(Cc3ccccc3)c2c(C(=O)N(C)C[C@H]2Cc3ccccc3C[N@@H+]2C)c1 ZINC000020773849 195223410 /nfs/dbraw/zinc/22/34/10/195223410.db2.gz FRMGWKXVEKBWAT-AREMUKBSSA-N 1 0 495.627 4.480 10 0 JIAERO CC(C)COC[C@H](O)C[N@H+](CCc1nc(-c2ccc(Br)cc2)no1)Cc1ccco1 ZINC000036154834 519757402 /nfs/dbraw/zinc/75/74/02/519757402.db2.gz PKLJKISDZNOXRA-LJQANCHMSA-N 1 0 478.387 4.170 10 0 JIAERO C[N@H+](Cc1ccc(OCCN2CCN(C(=O)c3ccco3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000020364086 523272602 /nfs/dbraw/zinc/27/26/02/523272602.db2.gz WGXNVBIRRXJOJC-UHFFFAOYSA-N 1 0 484.600 4.297 10 0 JIAERO Cc1ccc(C[NH+]2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)o1 ZINC000012281585 524441307 /nfs/dbraw/zinc/44/13/07/524441307.db2.gz BQWLXTGEGMGLQA-RUZDIDTESA-N 1 0 455.986 4.397 10 0 JIAERO Cc1ccccc1-c1ncccc1C(=O)N1CCC(C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1 ZINC000021654423 525013876 /nfs/dbraw/zinc/01/38/76/525013876.db2.gz CYZNBYXJUFAWOX-UHFFFAOYSA-N 1 0 474.649 4.386 10 0 JIAERO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3ccccc3)CC2)N1CCc1ccccc1 ZINC000014745396 527039379 /nfs/dbraw/zinc/03/93/79/527039379.db2.gz KXKVFBBILFGUHR-UHFFFAOYSA-N 1 0 454.574 4.123 10 0 JIAERO Cc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c(C)c1 ZINC000012005437 555883452 /nfs/dbraw/zinc/88/34/52/555883452.db2.gz STUZALTWQMCGLG-DEOSSOPVSA-N 1 0 462.590 4.442 10 0 JIAERO O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@@H]([NH2+]Cc2ccc(Cl)cc2)CN1Cc1ccccc1 ZINC000032520428 556443930 /nfs/dbraw/zinc/44/39/30/556443930.db2.gz GESZGZBCWFIJHY-RPBOFIJWSA-N 1 0 492.019 4.160 10 0 JIAERO CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1C(=O)c4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000065748322 569676626 /nfs/dbraw/zinc/67/66/26/569676626.db2.gz GGINARYJPXPMEJ-HPJZSENPSA-N 1 0 481.633 4.054 10 0 in-vitro JIAERO C[C@H](c1ccc2c(c1)OCCO2)N(C)Cc1nc2cc(Cl)ccc2c(N2CCOCC2)n1 ZINC000020778465 195224247 /nfs/dbraw/zinc/22/42/47/195224247.db2.gz BWLRAQUQOSDHOZ-MRXNPFEDSA-N 1 0 454.958 4.084 10 0 JIAERO COc1cc(CNCC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876378 195236072 /nfs/dbraw/zinc/23/60/72/195236072.db2.gz IGXKGVWBMXHUTN-UHFFFAOYSA-N 1 0 478.214 4.015 10 0 JIAERO CCCOc1c(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Br)cc1OC ZINC000020934359 195252184 /nfs/dbraw/zinc/25/21/84/195252184.db2.gz YWYOBWQHCWKSKR-UHFFFAOYSA-N 1 0 492.443 4.494 10 0 JIAERO CCC[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)sc2nc(-c4cccc(OC)c4)cn32)CC1 ZINC000020490348 519858106 /nfs/dbraw/zinc/85/81/06/519858106.db2.gz OTKZZBAVDYKTMV-UHFFFAOYSA-N 1 0 491.661 4.372 10 0 JIAERO CNC(=O)CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000012242680 524069757 /nfs/dbraw/zinc/06/97/57/524069757.db2.gz HWNUFLHTSQQLDP-XUZZJYLKSA-N 1 0 473.036 4.018 10 0 JIAERO Cc1ccc(-c2noc(CCC[NH+]3CCC(C(=O)c4ccc5c(c4)NC(=O)CO5)CC3)n2)cc1F ZINC000071862787 569699148 /nfs/dbraw/zinc/69/91/48/569699148.db2.gz ZYUQFSDDWFLANG-UHFFFAOYSA-N 1 0 478.524 4.043 10 0 JIAERO CCOc1cc(C[NH2+]CCN2CCOCC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874751 195235695 /nfs/dbraw/zinc/23/56/95/195235695.db2.gz GTJFNFJSZZYKPT-UHFFFAOYSA-N 1 0 463.416 4.157 10 0 JIAERO COc1cccc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(F)cc1Cl ZINC000020876235 195236007 /nfs/dbraw/zinc/23/60/07/195236007.db2.gz SVAWHIHZFGXUJK-UHFFFAOYSA-N 1 0 478.973 4.046 10 0 JIAERO C[NH+](C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)CCC3CCCCC3)CC2)C1=O ZINC000014967679 521758124 /nfs/dbraw/zinc/75/81/24/521758124.db2.gz OQFVURZXECJSDC-LJAQVGFWSA-N 1 0 496.696 4.071 10 0 JIAERO CN1CCC([N@H+](C)Cc2cccc(OC[C@H]3CCCN(C(=O)Cc4cccs4)C3)c2)CC1 ZINC000012218707 523318950 /nfs/dbraw/zinc/31/89/50/523318950.db2.gz LTWNULRLJMUPSD-QFIPXVFZSA-N 1 0 455.668 4.134 10 0 JIAERO Oc1ccc2c(c1)N(CCCC[NH+]1CCN(c3cccc(Cl)c3Cl)CC1)[C@H](O)CC2 ZINC000077291414 526353063 /nfs/dbraw/zinc/35/30/63/526353063.db2.gz CZPAXGIKKRSFRB-JOCHJYFZSA-N 1 0 450.410 4.372 10 0 in-vitro JIAERO COc1cc(C[NH2+]CCOCCO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000010436398 555710005 /nfs/dbraw/zinc/71/00/05/555710005.db2.gz VMYMPKQSHDKSMZ-UHFFFAOYSA-N 1 0 479.198 4.442 10 0 JIAERO CCOc1c(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Br)cc1OC ZINC000010475422 555718923 /nfs/dbraw/zinc/71/89/23/555718923.db2.gz UPOBPOYHKLMBJE-UHFFFAOYSA-N 1 0 478.416 4.104 10 0 JIAERO COc1ccccc1/C=C/C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1 ZINC000011783907 555815176 /nfs/dbraw/zinc/81/51/76/555815176.db2.gz WFASGJSBRKLYIZ-BSBODGDASA-N 1 0 490.600 4.347 10 0 JIAERO O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CC[NH+](C4CCCC4)CC3)ccc2o1 ZINC000012156252 555928357 /nfs/dbraw/zinc/92/83/57/555928357.db2.gz JDOHHEANQLRDTL-UHFFFAOYSA-N 1 0 462.546 4.318 10 0 JIAERO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 ZINC000012004706 562958475 /nfs/dbraw/zinc/95/84/75/562958475.db2.gz ABSGASSTGJDGNJ-IBGZPJMESA-N 1 0 456.550 4.167 10 0 JIAERO O=C(CC[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)C2CCCC2)CC1 ZINC000034830487 569663770 /nfs/dbraw/zinc/66/37/70/569663770.db2.gz CQIXNCSYCUESEN-VWLOTQADSA-N 1 0 469.626 4.086 10 0 JIAERO CC[N@H+](CCNC(=O)C1CCN(c2ccnc(-c3cccc(C)c3)n2)CC1)Cc1ccccc1 ZINC000085649105 569712199 /nfs/dbraw/zinc/71/21/99/569712199.db2.gz WNIQOWBDAQHKLY-UHFFFAOYSA-N 1 0 457.622 4.307 10 0 JIAERO Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC[C@@H]2CC[N@@H+]([C@@H](C)c3ccccc3)C2)o1 ZINC000020737119 195213361 /nfs/dbraw/zinc/21/33/61/195213361.db2.gz ILSFWBRSRHPNAG-SFTDATJTSA-N 1 0 466.603 4.375 10 0 JIAERO CCCCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CCCC3)ccc1N1CC[NH2+]CC1 ZINC000021664304 520471364 /nfs/dbraw/zinc/47/13/64/520471364.db2.gz FDJXRAKXEPFDCD-UHFFFAOYSA-N 1 0 498.693 4.038 10 0 JIAERO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc4c(c2)CCO4)CCO3)C1 ZINC000014994981 520527230 /nfs/dbraw/zinc/52/72/30/520527230.db2.gz VQTVCYDTYPYUAC-RUZDIDTESA-N 1 0 477.649 4.097 10 0 JIAERO CCC[NH+](CCC)C[C@@H]1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000022454208 521647795 /nfs/dbraw/zinc/64/77/95/521647795.db2.gz MZDYABXXPZNUCT-NRFANRHFSA-N 1 0 478.641 4.472 10 0 in-vitro JIAERO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000035460756 523019275 /nfs/dbraw/zinc/01/92/75/523019275.db2.gz IEMWLZYRBDATBN-FQEVSTJZSA-N 1 0 452.599 4.352 10 0 JIAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCc3c[nH]cn3)C[C@@H](c3ccccc3)N21 ZINC000020504041 523808561 /nfs/dbraw/zinc/80/85/61/523808561.db2.gz NQPHQSQBDBXDNM-JTMVAAEOSA-N 1 0 469.589 4.068 10 0 JIAERO CN1CCN(CCN2CC[NH+](CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)C1=O ZINC000022463214 523902404 /nfs/dbraw/zinc/90/24/04/523902404.db2.gz OCDYNPAUUKDNOR-UHFFFAOYSA-N 1 0 486.085 4.318 10 0 in-man JIAERO C[C@H](CCNC(=O)c1ccc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2c1)[NH+]1CCCC1 ZINC000065002317 524190718 /nfs/dbraw/zinc/19/07/18/524190718.db2.gz UBFQFFGKWIFNSD-OAQYLSRUSA-N 1 0 475.612 4.305 10 0 JIAERO COc1cccc(C[C@H](C2CCN(C(=O)CCn3nc(C)cc3C)CC2)[N@H+](C)Cc2ccccn2)c1 ZINC000014887019 526077061 /nfs/dbraw/zinc/07/70/61/526077061.db2.gz HQYGGJBGVQSQDA-MUUNZHRXSA-N 1 0 489.664 4.276 10 0 JIAERO CCOc1cc(CNCCC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013732887 555604857 /nfs/dbraw/zinc/60/48/57/555604857.db2.gz ZGKJAIIXWHKFFM-UHFFFAOYSA-N 1 0 471.823 4.142 10 0 JIAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@@H](C)[C@@H]1Sc2ccccc2N(Cc2ccc(C)cc2)C1=O ZINC000020237536 555731605 /nfs/dbraw/zinc/73/16/05/555731605.db2.gz RLBHAGANARNYSZ-LEEZEASISA-N 1 0 451.636 4.239 10 0 JIAERO COc1cccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)c1 ZINC000012039801 555892554 /nfs/dbraw/zinc/89/25/54/555892554.db2.gz WGJJPXHOIRPEOG-FJEQHEBYSA-N 1 0 459.634 4.155 10 0 JIAERO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)C(F)(F)F)cc2)cc1OC ZINC000028359203 563061641 /nfs/dbraw/zinc/06/16/41/563061641.db2.gz SVRSSRAQBPPPNR-UHFFFAOYSA-N 1 0 480.487 4.156 10 0 JIAERO COc1cccc(C[N@H+](C[C@@H](O)c2ccccc2)C[C@@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000169679270 569869671 /nfs/dbraw/zinc/86/96/71/569869671.db2.gz FUVJSQZQGIITOX-UKILVPOCSA-N 1 0 460.530 4.153 10 0 JIAERO NS(=O)(=O)c1ccc(CC[NH2+]Cc2ccc(-c3ccc(Br)cc3Cl)o2)cc1 ZINC000020875666 195236054 /nfs/dbraw/zinc/23/60/54/195236054.db2.gz BDCWZVMTHIDHNR-UHFFFAOYSA-N 1 0 469.788 4.342 10 0 JIAERO Cn1nnnc1SCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000020876474 195236353 /nfs/dbraw/zinc/23/63/53/195236353.db2.gz IMEHKOSPIUEAQH-UHFFFAOYSA-N 1 0 468.808 4.087 10 0 JIAERO CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cccn1-c1ccccn1)CC2 ZINC000014745169 519719481 /nfs/dbraw/zinc/71/94/81/519719481.db2.gz WVMVQOVGYWGVQM-UHFFFAOYSA-N 1 0 497.643 4.295 10 0 JIAERO COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@@H](C)C[NH+](C)C)cnc2n1CCC(C)C ZINC000014750927 521772375 /nfs/dbraw/zinc/77/23/75/521772375.db2.gz KEWWWJOVJGZEEN-INIZCTEOSA-N 1 0 455.559 4.076 10 0 JIAERO COc1ccc(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)c(C)c1C ZINC000014984327 524033885 /nfs/dbraw/zinc/03/38/85/524033885.db2.gz GIKVAHVNEQPUOO-UHFFFAOYSA-N 1 0 475.614 4.492 10 0 JIAERO Brc1ccc(-c2ccc(C[NH2+]CCCN3CCOCC3)o2)c(Br)c1 ZINC000013736478 555606089 /nfs/dbraw/zinc/60/60/89/555606089.db2.gz BCAPZHGNWVLTJZ-UHFFFAOYSA-N 1 0 458.194 4.284 10 0 JIAERO Cc1nn(C)cc1C[NH+]1CCC(O)(c2ccc3oc(C(=O)N4CCc5ccccc5C4)cc3c2)CC1 ZINC000012159458 555930063 /nfs/dbraw/zinc/93/00/63/555930063.db2.gz VRAROUBPCZGHJG-UHFFFAOYSA-N 1 0 484.600 4.157 10 0 JIAERO O=C(C[n+]1cn(Cc2ccccc2)c2ccccc21)c1ccc(I)cc1 ZINC000048523601 569846193 /nfs/dbraw/zinc/84/61/93/569846193.db2.gz MVZNLXYGDZOGRJ-UHFFFAOYSA-N 1 0 453.303 4.465 10 0 JIAERO COc1ccc(CN(Cc2cc3ccc(F)cc3nc2N(C)C)C(=O)[C@@H]2CCCC[N@@H+]2C)cc1 ZINC000020914220 195246283 /nfs/dbraw/zinc/24/62/83/195246283.db2.gz IQAGWYOBVDEMDB-VWLOTQADSA-N 1 0 464.585 4.462 10 0 JIAERO CCC[C@]1(C2CC[NH+](CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)NC(=O)N(CCc2ccccn2)C1=O ZINC000014992266 521313218 /nfs/dbraw/zinc/31/32/18/521313218.db2.gz NLJIQJVJNOXUNL-SNUWEPMUSA-N 1 0 464.654 4.419 10 0 JIAERO COc1ccc(/C=C2\Sc3ccc(C(=O)NCC[NH+]4CCCCCC4)cc3NC2=O)cc1 ZINC000033389837 523429749 /nfs/dbraw/zinc/42/97/49/523429749.db2.gz MNXKPCMBSHLSPT-KQWNVCNZSA-N 1 0 451.592 4.386 10 0 JIAERO COc1ccc(NC(=O)c2cc3cc(C4(O)CC[NH+]([C@@H]5CCSC5)CC4)ccc3o2)cc1OC ZINC000012327464 524629604 /nfs/dbraw/zinc/62/96/04/524629604.db2.gz SHOWAWRFYSCEQB-HXUWFJFHSA-N 1 0 482.602 4.491 10 0 JIAERO O=C(NCC[NH+]1CCCCC1)c1ccc2ccnc(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000065002131 526308327 /nfs/dbraw/zinc/30/83/27/526308327.db2.gz GCOWMIHKBXDRFH-UHFFFAOYSA-N 1 0 478.040 4.431 10 0 JIAERO O=S(=O)(c1ccc(F)cc1)N(c1ccc2c(c1)OCO2)C1CC[NH+](Cc2ccccc2)CC1 ZINC000037588163 569796896 /nfs/dbraw/zinc/79/68/96/569796896.db2.gz FEXDPOCTUZHCPE-UHFFFAOYSA-N 1 0 468.550 4.414 10 0 JIAERO Clc1ccc(COc2ccc(C[NH2+]CCCN3CCOCC3)cc2Br)cc1 ZINC000020876419 195236140 /nfs/dbraw/zinc/23/61/40/195236140.db2.gz JWGXOSHEDZFNMX-UHFFFAOYSA-N 1 0 453.808 4.493 10 0 JIAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCc3c[nH]cn3)C[C@@H](c3ccccc3F)N21 ZINC000020504091 523808374 /nfs/dbraw/zinc/80/83/74/523808374.db2.gz KVICJBLFDNXICL-JPTIVFSVSA-N 1 0 487.579 4.207 10 0 biogenic JIAERO COc1ccc(CCNC(=O)c2ccc(C)nc2C2CC[NH+](Cc3ccoc3)CC2)cc1OC ZINC000034725521 523969106 /nfs/dbraw/zinc/96/91/06/523969106.db2.gz MGNMRADSTMDSRY-UHFFFAOYSA-N 1 0 463.578 4.352 10 0 JIAERO COc1cc(C[NH2+]CCCN2CCCC2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000013727611 555601558 /nfs/dbraw/zinc/60/15/58/555601558.db2.gz AEJXJIGVHYKFGU-UHFFFAOYSA-N 1 0 465.363 4.278 10 0 JIAERO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)N(Cc3cccc(Cl)c3)C2)cc1 ZINC000015006867 555851599 /nfs/dbraw/zinc/85/15/99/555851599.db2.gz YXJWZOXWXHSILI-RPWUZVMVSA-N 1 0 474.070 4.248 10 0 JIAERO CCOC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1C[NH2+][C@@H]1CCOC(C)(C)C1 ZINC000012039430 555892300 /nfs/dbraw/zinc/89/23/00/555892300.db2.gz ZLSAPZXTRATAFB-QGZVFWFLSA-N 1 0 470.595 4.228 10 0 JIAERO O=C(CC[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)C2CCCC2)CC1 ZINC000034830486 569663788 /nfs/dbraw/zinc/66/37/88/569663788.db2.gz CQIXNCSYCUESEN-RUZDIDTESA-N 1 0 469.626 4.086 10 0 JIAERO COc1cccc(C[N@H+](C[C@@H](O)c2ccccc2)C[C@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000104985152 569848632 /nfs/dbraw/zinc/84/86/32/569848632.db2.gz FUVJSQZQGIITOX-ILBGXUMGSA-N 1 0 460.530 4.153 10 0 JIAERO COc1cc(C[NH2+]CCCN2CCOCC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873811 195235361 /nfs/dbraw/zinc/23/53/61/195235361.db2.gz NPLIRTBPGPZMGC-UHFFFAOYSA-N 1 0 463.416 4.157 10 0 JIAERO Cc1cccc(N2CC[NH+](Cc3cccc(OCCCNC(=O)c4cncs4)c3)CC2)c1C ZINC000014976672 524557946 /nfs/dbraw/zinc/55/79/46/524557946.db2.gz FJPFDXYVTKBFRM-UHFFFAOYSA-N 1 0 464.635 4.281 10 0 JIAERO O=C(Nc1ccc(N2CCC([NH2+]Cc3nnc(-c4ccccc4)[nH]3)CC2)cc1)c1ccc2c(c1)OCO2 ZINC000012242732 527221703 /nfs/dbraw/zinc/22/17/03/527221703.db2.gz JMNVSQSLYBDCDY-UHFFFAOYSA-N 1 0 496.571 4.211 10 0 JIAERO CCOc1cc(C[NH2+]CCc2ccc(OC)c(OC)c2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729603 555602484 /nfs/dbraw/zinc/60/24/84/555602484.db2.gz DMVCCDSMGBOCFI-UHFFFAOYSA-N 1 0 475.549 4.203 10 0 JIAERO C[C@@H](CNC(=O)c1cc2ncccn2n1)Oc1ccc(C[NH+]2CCC(c3ccccc3)CC2)cc1 ZINC000011983229 555877169 /nfs/dbraw/zinc/87/71/69/555877169.db2.gz FBCKYNIJDFTBAF-NRFANRHFSA-N 1 0 469.589 4.306 10 0 JIAERO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](Cc3ccccc3)C2)cc1 ZINC000012151537 555924194 /nfs/dbraw/zinc/92/41/94/555924194.db2.gz ZCFHBIBFUXIRMB-RPBOFIJWSA-N 1 0 472.614 4.395 10 0 JIAERO O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1C[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000033974797 569639472 /nfs/dbraw/zinc/63/94/72/569639472.db2.gz PQXKDMSYBGKCJA-GGYSQDOYSA-N 1 0 492.689 4.256 10 0 in-vitro JIAERO CCCOc1c(Br)cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1OC ZINC000020932985 195251893 /nfs/dbraw/zinc/25/18/93/195251893.db2.gz PUSMJPHOVVFLGM-UHFFFAOYSA-N 1 0 478.416 4.104 10 0 JIAERO CC(C)c1cc(N(C)Cc2ccccc2)nc(SCc2ccc(C(=O)NCC[NH+](C)C)o2)n1 ZINC000036049825 519832935 /nfs/dbraw/zinc/83/29/35/519832935.db2.gz DAIMCSKCEMGGDE-UHFFFAOYSA-N 1 0 467.639 4.413 10 0 JIAERO C[N@H+](Cc1ccsc1)Cc1cccc(OC2CCN(C(=O)c3cnn4cccnc34)CC2)c1 ZINC000014975176 523483735 /nfs/dbraw/zinc/48/37/35/523483735.db2.gz PKZZJZUQUURGQY-UHFFFAOYSA-N 1 0 461.591 4.106 10 0 JIAERO CN(C)C(=O)CCC(=O)N1CCC(Oc2cccc(C[N@H+](C)Cc3cccc4ncccc34)c2)CC1 ZINC000012213897 523974266 /nfs/dbraw/zinc/97/42/66/523974266.db2.gz RGVSFWJGKPPMJX-UHFFFAOYSA-N 1 0 488.632 4.105 10 0 JIAERO O=C(C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1)N1CCOCC1 ZINC000046055564 526303864 /nfs/dbraw/zinc/30/38/64/526303864.db2.gz YUOFUGNUADPPQO-UHFFFAOYSA-N 1 0 451.998 4.414 10 0 JIAERO Cc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c(C)c1 ZINC000012005442 555883824 /nfs/dbraw/zinc/88/38/24/555883824.db2.gz STUZALTWQMCGLG-XMMPIXPASA-N 1 0 462.590 4.442 10 0 JIAERO COc1ccccc1N1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCCC2)CC1 ZINC000012213257 555943977 /nfs/dbraw/zinc/94/39/77/555943977.db2.gz FKJLCZOOMMWUEZ-RRPNLBNLSA-N 1 0 490.692 4.111 10 0 JIAERO CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1C(=O)c4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000065748320 569676620 /nfs/dbraw/zinc/67/66/20/569676620.db2.gz GGINARYJPXPMEJ-CZZSAKKJSA-N 1 0 481.633 4.054 10 0 in-vitro JIAERO CC1(C)CC(=O)c2cn(-c3ccccc3)c(=O)c(C(=O)N3CCC([NH+]4CCCCC4)CC3)c2C1 ZINC000035454211 569697442 /nfs/dbraw/zinc/69/74/42/569697442.db2.gz LJGCNMXKNPGMNK-UHFFFAOYSA-N 1 0 461.606 4.083 10 0 JIAERO CC[C@@H]1C[N@H+](CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)Cc2cc(OC)ccc2O1 ZINC000012513762 523439854 /nfs/dbraw/zinc/43/98/54/523439854.db2.gz QQYXTDXXKNTYDV-JOCHJYFZSA-N 1 0 491.554 4.426 10 0 JIAERO COCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CC[NH+](Cc3ccc(CC(C)C)cc3)CC2)C1=O ZINC000014888086 523805676 /nfs/dbraw/zinc/80/56/76/523805676.db2.gz UAGUMHUZHNWHBR-GDLZYMKVSA-N 1 0 495.639 4.416 10 0 JIAERO O=C(CC[C@H]1C[N@@H+](Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NC1CCCC1 ZINC000012052526 555896748 /nfs/dbraw/zinc/89/67/48/555896748.db2.gz BJAZZBKQGCYRJI-RPLLCQBOSA-N 1 0 493.671 4.072 10 0 JIAERO COc1ccc(/C=C/C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)cc1 ZINC000012190058 555936707 /nfs/dbraw/zinc/93/67/07/555936707.db2.gz WDIOCEMXTKVHHR-JMRJMOQGSA-N 1 0 490.600 4.347 10 0 JIAERO CC(=O)N1CCC[C@@H]2[C@@H](C[C@H]3CCC(=O)[C@@]4(C[C@@H]5C[C@@H](C)C[C@H]6[C@@H]5C[C@@H]4C[N@@H+]6C)N3)C[C@H](C)C[C@@H]21 ZINC000056871311 560083228 /nfs/dbraw/zinc/08/32/28/560083228.db2.gz DOAGKNAZGHOTJU-PALKDTOHSA-N 1 0 483.741 4.496 10 0 biogenic,in-vitro JIAERO [NH3+]CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000096295587 569740055 /nfs/dbraw/zinc/74/00/55/569740055.db2.gz IUAAILPKWRWSOZ-DEOSSOPVSA-N 1 0 474.517 4.180 10 0 JIAERO COc1cccc(C[NH+]2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000037587472 569796738 /nfs/dbraw/zinc/79/67/38/569796738.db2.gz XMWRYJXUYGCZSV-UHFFFAOYSA-N 1 0 498.576 4.423 10 0 JIAERO CCCCC(=O)N1CCC([NH+]2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)CC1 ZINC000034912362 519907148 /nfs/dbraw/zinc/90/71/48/519907148.db2.gz KDZYKDHSSUCPBM-UHFFFAOYSA-N 1 0 453.671 4.361 10 0 JIAERO CCC[C@@]1(C2CC[NH+](CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)NC(=O)N(CCc2ccccn2)C1=O ZINC000014992264 520956347 /nfs/dbraw/zinc/95/63/47/520956347.db2.gz NLJIQJVJNOXUNL-HPJWIMSGSA-N 1 0 464.654 4.419 10 0 JIAERO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000035460753 523170658 /nfs/dbraw/zinc/17/06/58/523170658.db2.gz IEMWLZYRBDATBN-HXUWFJFHSA-N 1 0 452.599 4.352 10 0 JIAERO COc1ccc(CC[NH2+]Cc2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)cc1OC ZINC000013731381 523975528 /nfs/dbraw/zinc/97/55/28/523975528.db2.gz DLJWTOSCEVRXDH-UHFFFAOYSA-N 1 0 464.562 4.371 10 0 JIAERO COc1ccccc1[C@H]1CCC[N@@H+]1C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1 ZINC000014991906 524810158 /nfs/dbraw/zinc/81/01/58/524810158.db2.gz IWLMLRIBOFTNLK-XMMPIXPASA-N 1 0 480.634 4.156 10 0 JIAERO O=C(NCc1ccccc1F)c1ccc(N2CCC([NH2+]C[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000014996429 526752667 /nfs/dbraw/zinc/75/26/67/526752667.db2.gz MWRFFIATISKGOW-XMMPIXPASA-N 1 0 475.564 4.154 10 0 JIAERO CCN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3cccn3-c3ccc(Cl)cn3)CC2)C1=O ZINC000014532521 555820335 /nfs/dbraw/zinc/82/03/35/555820335.db2.gz MCVQZRLQSCIEOA-UHFFFAOYSA-N 1 0 492.023 4.387 10 0 JIAERO Cc1c(C(=O)N[C@@H]2CCC[N@H+](Cc3ccccc3)C2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000012159098 555930016 /nfs/dbraw/zinc/93/00/16/555930016.db2.gz AKKUGVVIHKCSJT-OAQYLSRUSA-N 1 0 470.552 4.171 10 0 JIAERO Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CC[NH2+]CC4)cc3)nc12 ZINC000028957636 563088509 /nfs/dbraw/zinc/08/85/09/563088509.db2.gz DNLQIFRJOZJGCU-UHFFFAOYSA-N 1 0 474.952 4.148 10 0 JIAERO CC(=O)Nc1cc2nc(C)n(Cc3ccccc3)c2c(C(=O)N(C)C[C@@H]2Cc3ccccc3C[N@@H+]2C)c1 ZINC000020773852 195223428 /nfs/dbraw/zinc/22/34/28/195223428.db2.gz FRMGWKXVEKBWAT-SANMLTNESA-N 1 0 495.627 4.480 10 0 JIAERO COc1cc(C[NH2+]CCCSc2nnnn2C)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873911 195235644 /nfs/dbraw/zinc/23/56/44/195235644.db2.gz UKUHHTYOYUMUQU-UHFFFAOYSA-N 1 0 492.443 4.141 10 0 JIAERO CC[NH+](CC)[C@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2-c2ccco2)C1 ZINC000012332440 520872558 /nfs/dbraw/zinc/87/25/58/520872558.db2.gz IWDXHQDAALWCKX-NRFANRHFSA-N 1 0 482.588 4.244 10 0 JIAERO COC(=O)[C@H]1CC(=O)N(OCc2ccc3ccccc3c2)C12CC[NH+](Cc1cccc(C)n1)CC2 ZINC000072144639 523944515 /nfs/dbraw/zinc/94/45/15/523944515.db2.gz SPQRFJUEYJNRLF-RUZDIDTESA-N 1 0 473.573 4.031 10 0 JIAERO C[C@@H](CCNC(=O)c1ccc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2c1)[NH+]1CCCC1 ZINC000065002314 524496622 /nfs/dbraw/zinc/49/66/22/524496622.db2.gz UBFQFFGKWIFNSD-NRFANRHFSA-N 1 0 475.612 4.305 10 0 JIAERO O=C(COc1ccc(-c2ncccn2)cc1C[N@H+]1CC=C(c2ccccc2)CC1)NC[C@@H]1CCCO1 ZINC000014991043 526945680 /nfs/dbraw/zinc/94/56/80/526945680.db2.gz PCUFTZJRWQPXDN-SANMLTNESA-N 1 0 484.600 4.107 10 0 JIAERO Cn1nnnc1SCCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013730757 555603503 /nfs/dbraw/zinc/60/35/03/555603503.db2.gz LXCDHBQNBSJTPX-UHFFFAOYSA-N 1 0 487.221 4.267 10 0 JIAERO COc1cc(C[NH2+]CCOCCO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000010435653 555709985 /nfs/dbraw/zinc/70/99/85/555709985.db2.gz JQHAYSRLOWETOF-UHFFFAOYSA-N 1 0 479.198 4.442 10 0 JIAERO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 ZINC000012132712 562959345 /nfs/dbraw/zinc/95/93/45/562959345.db2.gz SRCOZNFLMMWACR-DEOSSOPVSA-N 1 0 490.611 4.310 10 0 JIAERO [NH2+]=C(Nc1cccc(I)c1)Nc1cccc(I)c1 ZINC000013733762 562985638 /nfs/dbraw/zinc/98/56/38/562985638.db2.gz GWSPHFNZKHLAFX-UHFFFAOYSA-N 1 0 463.060 4.355 10 0 JIAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000020874607 195235720 /nfs/dbraw/zinc/23/57/20/195235720.db2.gz VPRPHWWLKKOERG-UHFFFAOYSA-N 1 0 489.435 4.316 10 0 JIAERO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cccc(C(F)(F)F)c1)CC2 ZINC000014743797 521524462 /nfs/dbraw/zinc/52/44/62/521524462.db2.gz LRTFXZHBQDRKHH-UHFFFAOYSA-N 1 0 471.523 4.492 10 0 JIAERO COc1cc(C[NH2+]CCCN2CCCC2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000013727946 522447755 /nfs/dbraw/zinc/44/77/55/522447755.db2.gz IJELLANMYGOPPV-UHFFFAOYSA-N 1 0 461.400 4.447 10 0 JIAERO COc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)cc1C ZINC000014962765 524024783 /nfs/dbraw/zinc/02/47/83/524024783.db2.gz ZYLHFNHBLGLWBY-HSZRJFAPSA-N 1 0 478.589 4.142 10 0 JIAERO C[C@@H](CNS(=O)(=O)c1cccc2nsnc21)Oc1cccc(C[N@H+](C)Cc2ccsc2)c1 ZINC000014995433 524746193 /nfs/dbraw/zinc/74/61/93/524746193.db2.gz LWLSXGWZJRZXJE-INIZCTEOSA-N 1 0 488.660 4.131 10 0 JIAERO COc1cccc(C[C@@H](C2CCN(C(=O)CCn3nc(C)cc3C)CC2)[N@H+](C)Cc2ccccn2)c1 ZINC000014887017 526069396 /nfs/dbraw/zinc/06/93/96/526069396.db2.gz HQYGGJBGVQSQDA-NDEPHWFRSA-N 1 0 489.664 4.276 10 0 JIAERO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)N1CCN(c2ccc(F)cc2)CC1 ZINC000012481911 527125913 /nfs/dbraw/zinc/12/59/13/527125913.db2.gz RPQPTQVYQNYCRJ-SFTDATJTSA-N 1 0 480.559 4.127 10 0 JIAERO COc1cccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)c1 ZINC000012039796 555892654 /nfs/dbraw/zinc/89/26/54/555892654.db2.gz WGJJPXHOIRPEOG-VVBGSLPDSA-N 1 0 459.634 4.155 10 0 JIAERO CCOc1ccccc1C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4CCCO4)cc3c2)CC1 ZINC000012135798 555913369 /nfs/dbraw/zinc/91/33/69/555913369.db2.gz JQFYOCSHWCGZHP-HSZRJFAPSA-N 1 0 478.589 4.224 10 0 JIAERO Cc1cc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2ccc(N(C)c4ccccc4)cc2)CC3)c(C)o1 ZINC000012151722 555924920 /nfs/dbraw/zinc/92/49/20/555924920.db2.gz URUBGVQFPLYLDK-UHFFFAOYSA-N 1 0 484.604 4.244 10 0 JIAERO CCCN(CCC)C(=O)c1ccc2nc(Nc3cc(OC)c(OC)c(OC)c3)n(CCC[NH3+])c2c1 ZINC000028823359 563081642 /nfs/dbraw/zinc/08/16/42/563081642.db2.gz IQPAMJYLIOJYDH-UHFFFAOYSA-N 1 0 483.613 4.417 10 0 JIAERO COc1cc2c(cc1N1CCN(C)CC1)[nH+]cc(C(N)=O)c2Nc1ccc(Cl)c(Cl)c1 ZINC000040933422 563156842 /nfs/dbraw/zinc/15/68/42/563156842.db2.gz RHYLDPNFWOHTII-UHFFFAOYSA-N 1 0 460.365 4.145 10 0 JIAERO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020875001 195235637 /nfs/dbraw/zinc/23/56/37/195235637.db2.gz XDNALZQLSHAHDP-UHFFFAOYSA-N 1 0 475.010 4.216 10 0 JIAERO CCCOc1c(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Br)cc1OC ZINC000020934353 195252175 /nfs/dbraw/zinc/25/21/75/195252175.db2.gz QNCKVIQSIMWPHE-UHFFFAOYSA-N 1 0 478.416 4.104 10 0 JIAERO Brc1cc(C[NH2+]CCN2CCOCC2)cc(Br)c1OCc1ccccc1 ZINC000020477794 518206010 /nfs/dbraw/zinc/20/60/10/518206010.db2.gz CGNMVTCRUUUOMW-UHFFFAOYSA-N 1 0 484.232 4.212 10 0 JIAERO CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C2 ZINC000014731782 521664063 /nfs/dbraw/zinc/66/40/63/521664063.db2.gz CTWIBZMUXMIDER-KRWDZBQOSA-N 1 0 482.572 4.028 10 0 JIAERO CCN1CCN(C(=O)c2ccc(N3CCC([NH+]4CCC(OCc5ccccc5)CC4)CC3)cc2)CC1 ZINC000012242758 521669711 /nfs/dbraw/zinc/66/97/11/521669711.db2.gz PKDSUXJDLZHEBM-UHFFFAOYSA-N 1 0 490.692 4.114 10 0 JIAERO C[NH+](C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1ccc2c(c1)OCO2 ZINC000014988842 521888994 /nfs/dbraw/zinc/88/89/94/521888994.db2.gz PZPPTJCXGKAHLJ-UHFFFAOYSA-N 1 0 475.570 4.449 10 0 JIAERO CC[C@H]1C[N@H+](CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)Cc2cc(OC)ccc2O1 ZINC000012513770 523275443 /nfs/dbraw/zinc/27/54/43/523275443.db2.gz QQYXTDXXKNTYDV-QFIPXVFZSA-N 1 0 491.554 4.426 10 0 JIAERO CCc1cc(N(C)C2CCCCC2)nc(SCc2cccc(C(=O)NCC[NH+](C)C)c2)n1 ZINC000036038557 523787519 /nfs/dbraw/zinc/78/75/19/523787519.db2.gz DJHPIEFHOJPQQS-UHFFFAOYSA-N 1 0 455.672 4.392 10 0 JIAERO CCc1ccc(C[NH+]2CCC([C@@]3(CC)NC(=O)N(CCc4ccc(OC)cc4)C3=O)CC2)o1 ZINC000014881632 523924241 /nfs/dbraw/zinc/92/42/41/523924241.db2.gz CDJGMPCJJZYLNB-AREMUKBSSA-N 1 0 453.583 4.006 10 0 JIAERO COc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)cc1C ZINC000014962760 524024327 /nfs/dbraw/zinc/02/43/27/524024327.db2.gz ZYLHFNHBLGLWBY-QHCPKHFHSA-N 1 0 478.589 4.142 10 0 JIAERO C[C@H](CNS(=O)(=O)c1cccc2nsnc21)Oc1cccc(C[N@H+](C)Cc2ccsc2)c1 ZINC000014995435 524492467 /nfs/dbraw/zinc/49/24/67/524492467.db2.gz LWLSXGWZJRZXJE-MRXNPFEDSA-N 1 0 488.660 4.131 10 0 JIAERO COc1cccc(C[N@H+](C[C@H](O)c2ccccc2)C[C@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000036146509 525924143 /nfs/dbraw/zinc/92/41/43/525924143.db2.gz FUVJSQZQGIITOX-NOZRDPDXSA-N 1 0 460.530 4.153 10 0 JIAERO O=C(CCc1nc2cc(F)ccc2[nH]1)NCC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1 ZINC000012218613 526652618 /nfs/dbraw/zinc/65/26/18/526652618.db2.gz LNMMTFZSPZTCGP-RUZDIDTESA-N 1 0 458.537 4.387 10 0 JIAERO C[NH+](C)[C@@H]1CCN(Cc2cccc(Cl)c2)C[C@@H]1CCC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000015069558 555869486 /nfs/dbraw/zinc/86/94/86/555869486.db2.gz AFMZVCYDFHQLQU-BKMJKUGQSA-N 1 0 487.063 4.360 10 0 JIAERO C[C@@H]1CN(C(=O)c2cc3cc(C4(O)CC[NH+](C/C=C/c5ccco5)CC4)ccc3o2)C[C@H](C)O1 ZINC000012041643 555894035 /nfs/dbraw/zinc/89/40/35/555894035.db2.gz PNIDXHJXTPLIBD-JNOICXCZSA-N 1 0 464.562 4.272 10 0 JIAERO [NH2+]=C(Nc1ccccc1I)Nc1ccccc1I ZINC000013733745 562985623 /nfs/dbraw/zinc/98/56/23/562985623.db2.gz SAPQZYMPGUOQOF-UHFFFAOYSA-N 1 0 463.060 4.355 10 0 JIAERO O=c1c2cccc(O)c2nc(-c2ccc(OCC[NH+]3CCCCC3)cc2)n1-c1ccc(O)cc1 ZINC000003842867 194364125 /nfs/dbraw/zinc/36/41/25/194364125.db2.gz JTEXGSDCTDAQGV-UHFFFAOYSA-N 1 0 457.530 4.329 10 0 JIAERO O=C(Nc1ccc(N2CCC([NH2+]C[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1)c1ccccc1F ZINC000020654107 195195867 /nfs/dbraw/zinc/19/58/67/195195867.db2.gz GPGLMJKJLWTYGM-NRFANRHFSA-N 1 0 488.611 4.343 10 0 JIAERO CCOc1cc(C[NH2+]CCCSc2nnnn2C)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874935 195235705 /nfs/dbraw/zinc/23/57/05/195235705.db2.gz MALAYRJGWDNWDI-UHFFFAOYSA-N 1 0 462.019 4.422 10 0 JIAERO CC[C@@H]1C[N@H+](CCC(=O)N2CCN(c3cccc(OC)c3)CC2)Cc2ccc(Cl)cc2O1 ZINC000014984282 523437756 /nfs/dbraw/zinc/43/77/56/523437756.db2.gz YOOWTKQZOTUPGH-JOCHJYFZSA-N 1 0 458.002 4.061 10 0 JIAERO CCc1ccc(C[NH+]2CCC([C@]3(CC)NC(=O)N(CCc4ccc(OC)cc4)C3=O)CC2)o1 ZINC000014881633 523924398 /nfs/dbraw/zinc/92/43/98/523924398.db2.gz CDJGMPCJJZYLNB-SANMLTNESA-N 1 0 453.583 4.006 10 0 JIAERO Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC[C@H]2CC[N@@H+]([C@@H](C)c3ccccc3)C2)o1 ZINC000036213574 525328793 /nfs/dbraw/zinc/32/87/93/525328793.db2.gz ILSFWBRSRHPNAG-LEWJYISDSA-N 1 0 466.603 4.375 10 0 JIAERO COc1cc(CNCCC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000013733257 555604864 /nfs/dbraw/zinc/60/48/64/555604864.db2.gz VEDHYDLWLWGYTG-UHFFFAOYSA-N 1 0 492.241 4.405 10 0 JIAERO O=C(c1cccs1)N1CCOc2ccc(C[N@H+]3CCC[C@H](C(=O)c4cccnc4)C3)cc2C1 ZINC000011841961 562957737 /nfs/dbraw/zinc/95/77/37/562957737.db2.gz JQTQXGWAJMYOQY-NRFANRHFSA-N 1 0 461.587 4.273 10 0 JIAERO COc1cc(CNCCC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013732800 522448151 /nfs/dbraw/zinc/44/81/51/522448151.db2.gz ZAIJNDKNLJDUEE-UHFFFAOYSA-N 1 0 492.241 4.405 10 0 JIAERO C[N@H+](CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)CCc1nc3cc(F)ccc3[nH]1)CCO2 ZINC000012246244 522966114 /nfs/dbraw/zinc/96/61/14/522966114.db2.gz HOVSPQLUTSRHNV-UHFFFAOYSA-N 1 0 487.579 4.125 10 0 JIAERO O=C(NCCc1ccccc1)C1CC[NH+](C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000034912284 526421811 /nfs/dbraw/zinc/42/18/11/526421811.db2.gz YEUCCMNIMXYWCP-UHFFFAOYSA-N 1 0 487.566 4.381 10 0 JIAERO O=C(CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCN(c2ncc3ccccc3n2)CC1 ZINC000014993012 526495556 /nfs/dbraw/zinc/49/55/56/526495556.db2.gz ZWRLOAYSPJSYSH-MUUNZHRXSA-N 1 0 493.611 4.304 10 0 JIAERO O=C(COc1ccc(-c2ncccn2)cc1C[N@H+]1CC=C(c2ccccc2)CC1)NC[C@H]1CCCO1 ZINC000014991046 526945497 /nfs/dbraw/zinc/94/54/97/526945497.db2.gz PCUFTZJRWQPXDN-AREMUKBSSA-N 1 0 484.600 4.107 10 0 JIAERO CCOc1cccc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1Cl ZINC000013729780 555602813 /nfs/dbraw/zinc/60/28/13/555602813.db2.gz RUXIIGRNKYHOLE-UHFFFAOYSA-N 1 0 475.010 4.297 10 0 JIAERO CCOc1cc(CNCCC[NH2+]CCO)cc(Br)c1OCc1ccccc1Cl ZINC000013732896 555604780 /nfs/dbraw/zinc/60/47/80/555604780.db2.gz SFCMRBPRUYVDQS-UHFFFAOYSA-N 1 0 471.823 4.142 10 0 JIAERO COc1cc(C)c(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)cc1C ZINC000012150414 555922504 /nfs/dbraw/zinc/92/25/04/555922504.db2.gz RHKIVBBTWRLENP-DEOSSOPVSA-N 1 0 492.616 4.451 10 0 JIAERO O=C(Cc1cccc(F)c1)NCc1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3Cl)o1)CC2 ZINC000023130065 556019382 /nfs/dbraw/zinc/01/93/82/556019382.db2.gz SVWAIXRUKKAVMK-UHFFFAOYSA-N 1 0 493.970 4.248 10 0 JIAERO COc1ccccc1NC(=O)CC[C@H]1C[N@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1 ZINC000023144564 556022937 /nfs/dbraw/zinc/02/29/37/556022937.db2.gz BZGMCGHQQKBEJT-XUZZJYLKSA-N 1 0 472.029 4.290 10 0 JIAERO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 ZINC000012132704 562959362 /nfs/dbraw/zinc/95/93/62/562959362.db2.gz SRCOZNFLMMWACR-XMMPIXPASA-N 1 0 490.611 4.310 10 0 JIAERO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CC[NH2+]CC4)cc3)nnc2c1 ZINC000035820879 563120444 /nfs/dbraw/zinc/12/04/44/563120444.db2.gz FYPZKXXKMOJANB-UHFFFAOYSA-N 1 0 452.562 4.406 10 0 JIAERO Nc1c2c(nn1-c1cccc(F)c1)nc(NCC[NH+]1CCCC1)nc2-c1cccc(Cl)c1 ZINC000037360270 569784044 /nfs/dbraw/zinc/78/40/44/569784044.db2.gz JJPLUHVCKSVEBV-UHFFFAOYSA-N 1 0 451.937 4.365 10 0 JIAERO O=C(NCC[NH+]1CCCC1)c1cc2scc(Br)c2n1Cc1ccc(F)cc1 ZINC000037587888 569796767 /nfs/dbraw/zinc/79/67/67/569796767.db2.gz DXOLEBWRWOFQAL-UHFFFAOYSA-N 1 0 450.377 4.478 10 0 JIAERO COc1ccc(CN(Cc2cc3ccc(F)cc3nc2N(C)C)C(=O)[C@H]2CCCC[N@@H+]2C)cc1 ZINC000020914227 195246401 /nfs/dbraw/zinc/24/64/01/195246401.db2.gz IQAGWYOBVDEMDB-RUZDIDTESA-N 1 0 464.585 4.462 10 0 JIAERO COc1ccc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)c(C)c1C ZINC000014991156 524025966 /nfs/dbraw/zinc/02/59/66/524025966.db2.gz JDLRIUUCSQQVMK-FTJBHMTQSA-N 1 0 468.663 4.395 10 0 JIAERO O=C(NCc1ccccc1F)c1ccc(N2CCC([NH2+]C[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000014996431 526752235 /nfs/dbraw/zinc/75/22/35/526752235.db2.gz MWRFFIATISKGOW-DEOSSOPVSA-N 1 0 475.564 4.154 10 0 JIAERO CCC(=O)CCCCC[C@H](NC(=O)C1C[NH+](C)C1)c1nc(-c2cc3ccccc3nc2OC)c[nH]1 ZINC000035803333 563120476 /nfs/dbraw/zinc/12/04/76/563120476.db2.gz AWTXQEUYEIEIGL-QHCPKHFHSA-N 1 0 477.609 4.282 10 0 JIAERO Cn1cc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)c3cccs3)c4=O)C2)c2ccccc21 ZINC000003842054 194363741 /nfs/dbraw/zinc/36/37/41/194363741.db2.gz KKZCLYQSDYCVAS-ZWKOTPCHSA-N 1 0 458.587 4.273 10 0 biogenic JIAERO Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC[C@@H]2CC[N@@H+]([C@H](C)c3ccccc3)C2)o1 ZINC000020737113 195213385 /nfs/dbraw/zinc/21/33/85/195213385.db2.gz ILSFWBRSRHPNAG-RTWAWAEBSA-N 1 0 466.603 4.375 10 0 JIAERO C[NH+](C)CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)CCC3CCCCC3)CC2)C1=O ZINC000014967684 521757372 /nfs/dbraw/zinc/75/73/72/521757372.db2.gz OQFVURZXECJSDC-GDLZYMKVSA-N 1 0 496.696 4.071 10 0 JIAERO CC[C@@]1(C2CC[NH+](Cc3cc(C)cc(C)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000012213260 523735682 /nfs/dbraw/zinc/73/56/82/523735682.db2.gz NKFZBCJIKUKYRB-MHZLTWQESA-N 1 0 463.578 4.145 10 0 JIAERO COc1cccc(/C=C2\Sc3ccc(C(=O)NCC[NH+]4CCCCCC4)cc3NC2=O)c1 ZINC000033696829 525771294 /nfs/dbraw/zinc/77/12/94/525771294.db2.gz UZKQDVQDTPMLND-KQWNVCNZSA-N 1 0 451.592 4.386 10 0 JIAERO Cc1ccc(-n2cc3c(c(C(=O)NCC[N@@H+](C)C4CCCCC4)c2=O)CC(C)(C)CC3=O)cc1 ZINC000065000492 525909389 /nfs/dbraw/zinc/90/93/89/525909389.db2.gz SRJKYEXYQAOCSS-UHFFFAOYSA-N 1 0 463.622 4.295 10 0 JIAERO CCOC(=O)N1CCC(NC(=O)C2CC[NH+](Cc3nc(-c4cccc(Cl)c4)oc3C)CC2)CC1 ZINC000009731793 555468958 /nfs/dbraw/zinc/46/89/58/555468958.db2.gz YCOCSUUFMFHBIL-UHFFFAOYSA-N 1 0 489.016 4.253 10 0 JIAERO C[C@@H](CCc1ccccc1)[NH2+]Cc1ccc(OC[C@H](O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000013726468 555600588 /nfs/dbraw/zinc/60/05/88/555600588.db2.gz LAVVICYYYYGCIE-DCFHFQCYSA-N 1 0 459.590 4.100 10 0 JIAERO O=C(NCCCOc1cccc(C[NH+]2CCCCCCC2)c1)c1cccc(N2CCNC2=O)c1 ZINC000012133285 555912331 /nfs/dbraw/zinc/91/23/31/555912331.db2.gz LHSQEKOREMMPOV-UHFFFAOYSA-N 1 0 464.610 4.181 10 0 JIAERO Cc1c(C(=O)N[C@H]2CCC[N@H+](Cc3ccccc3)C2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000012159102 555930044 /nfs/dbraw/zinc/93/00/44/555930044.db2.gz AKKUGVVIHKCSJT-NRFANRHFSA-N 1 0 470.552 4.171 10 0 JIAERO CC(C)CN1C[C@@H]([NH2+]Cc2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)NCCc1ccccc1F ZINC000032520384 556443859 /nfs/dbraw/zinc/44/38/59/556443859.db2.gz KHJSBKSJNJYGMK-GMAHTHKFSA-N 1 0 465.535 4.392 10 0 JIAERO O=C(Nc1ccc(N2CCC([NH2+]C[C@H]3CCCN(c4ncccn4)C3)CC2)cc1)c1ccccc1F ZINC000020654110 195195952 /nfs/dbraw/zinc/19/59/52/195195952.db2.gz GPGLMJKJLWTYGM-OAQYLSRUSA-N 1 0 488.611 4.343 10 0 JIAERO CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C2 ZINC000014731784 521664238 /nfs/dbraw/zinc/66/42/38/521664238.db2.gz CTWIBZMUXMIDER-QGZVFWFLSA-N 1 0 482.572 4.028 10 0 JIAERO Cc1ccc(C[NH+]2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)o1 ZINC000012281586 524439920 /nfs/dbraw/zinc/43/99/20/524439920.db2.gz BQWLXTGEGMGLQA-VWLOTQADSA-N 1 0 455.986 4.397 10 0 JIAERO O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1)N1CC[NH+](C2CCCC2)CC1 ZINC000012279844 526888913 /nfs/dbraw/zinc/88/89/13/526888913.db2.gz JNLIXLGSXAKUAV-UHFFFAOYSA-N 1 0 482.632 4.396 10 0 JIAERO C[C@H](CCc1ccccc1)[NH2+]Cc1ccc(OC[C@H](O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000013726473 555600647 /nfs/dbraw/zinc/60/06/47/555600647.db2.gz LAVVICYYYYGCIE-HRFSGMKKSA-N 1 0 459.590 4.100 10 0 JIAERO CC(C)(CO)C[NH2+][C@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 ZINC000015002727 555847605 /nfs/dbraw/zinc/84/76/05/555847605.db2.gz BSFVITFLJXVTDZ-INIZCTEOSA-N 1 0 453.633 4.186 10 0 JIAERO CCOc1ccccc1C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1 ZINC000012135796 555913419 /nfs/dbraw/zinc/91/34/19/555913419.db2.gz JQFYOCSHWCGZHP-QHCPKHFHSA-N 1 0 478.589 4.224 10 0 JIAERO Cn1nnnc1SCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000020876542 195236378 /nfs/dbraw/zinc/23/63/78/195236378.db2.gz FOSZZYHNJNEPJL-UHFFFAOYSA-N 1 0 482.835 4.477 10 0 JIAERO CC(C)COC[C@@H](O)C[N@H+](CCc1nc(-c2ccc(Br)cc2)no1)Cc1ccco1 ZINC000036154837 519755708 /nfs/dbraw/zinc/75/57/08/519755708.db2.gz PKLJKISDZNOXRA-IBGZPJMESA-N 1 0 478.387 4.170 10 0 JIAERO Cc1ccsc1C[NH+]1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CCc1ccccc1 ZINC000014741733 525844655 /nfs/dbraw/zinc/84/46/55/525844655.db2.gz LGQMLEALLXGFHC-UHFFFAOYSA-N 1 0 474.630 4.493 10 0 JIAERO CC(C)(CO)C[NH2+][C@@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 ZINC000015002724 555847551 /nfs/dbraw/zinc/84/75/51/555847551.db2.gz BSFVITFLJXVTDZ-MRXNPFEDSA-N 1 0 453.633 4.186 10 0 JIAERO