smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4[C@H](C)[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000013586852 210070822 /nfs/dbraw/zinc/07/08/22/210070822.db2.gz CQDVKAKVXRIKJR-VRHYFIDDSA-N 1 0 386.495 4.542 1 0 GJAFRO O=c1ccc(-c2ccc(Cl)cc2)cn1[C@H](C[NH+]1CCCC1)c1ccccc1 ZINC000013436712 210060816 /nfs/dbraw/zinc/06/08/16/210060816.db2.gz SVPZCPQRIOAHRZ-JOCHJYFZSA-N 1 0 378.903 4.854 1 0 GJAFRO C[NH+]1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1 ZINC000022937845 204794037 /nfs/dbraw/zinc/79/40/37/204794037.db2.gz RVTSEJPJOSUHFO-UYAOXDASSA-N 1 0 378.413 4.669 1 0 GJAFRO Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2CCC[NH+]2CCCCC2)cc1 ZINC000027202611 204853577 /nfs/dbraw/zinc/85/35/77/204853577.db2.gz SGZMYPDLACFIAW-RBBKRZOGSA-N 1 0 385.529 4.958 1 0 GJAFRO O=C1NC[C@H](c2ccccc2)C12CC[NH+]([C@H]1CCCC[C@H]1c1ccccc1)CC2 ZINC000034886727 204978141 /nfs/dbraw/zinc/97/81/41/204978141.db2.gz MMAYPVADBNWURJ-VXNXHJTFSA-N 1 0 388.555 4.709 1 0 GJAFRO O=C(NC1CC[NH+](Cc2ccc3ccccc3c2)CC1)c1cc(F)c(F)c(F)c1 ZINC000036351848 205012198 /nfs/dbraw/zinc/01/21/98/205012198.db2.gz MNDHOGDVQLBGFO-UHFFFAOYSA-N 1 0 398.428 4.652 1 0 GJAFRO Oc1ccc2c(c1)[C@]13CC[N@@H+](CC4CC4)C[C@@]1(C2)Cc1c2ccccc2[nH]c1C3 ZINC000062179072 205185421 /nfs/dbraw/zinc/18/54/21/205185421.db2.gz KSZYKGRYELDMJF-CLJLJLNGSA-N 1 0 384.523 4.568 1 0 GJAFRO COc1cc2ccc(OCc3ccc(F)cc3)nc2c(N[C@@H](C)CCC[NH3+])c1 ZINC000084733286 205399066 /nfs/dbraw/zinc/39/90/66/205399066.db2.gz UPSCWHQASQUSIB-HNNXBMFYSA-N 1 0 383.467 4.501 1 0 GJAFRO O=c1nc(-c2ccccc2)c2oc3ccc(Cl)cc3c2n1CC[NH+]1CCCC1 ZINC000096909998 211350456 /nfs/dbraw/zinc/35/04/56/211350456.db2.gz DWOGOJFJJINHMH-UHFFFAOYSA-N 1 0 393.874 4.559 1 0 GJAFRO CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc2c[nH+]cn2c1 ZINC000096284228 211331315 /nfs/dbraw/zinc/33/13/15/211331315.db2.gz HRCJUWZXKKZWJQ-SFHVURJKSA-N 1 0 376.485 4.588 1 0 GJAFRO O=C(N[C@H]1CC[C@H]2C[N@@H+](Cc3cccc(C(F)(F)F)c3)C[C@H]21)C1CCCCC1 ZINC000084670336 211172794 /nfs/dbraw/zinc/17/27/94/211172794.db2.gz XNKSVMFXAYUCSO-SXLOBPIMSA-N 1 0 394.481 4.612 1 0 GJAFRO CC(C)N1CCC2(CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O ZINC000064527470 222072302 /nfs/dbraw/zinc/07/23/02/222072302.db2.gz HJLYVYKNLHNRGR-UHFFFAOYSA-N 1 0 398.497 4.777 1 0 GJAFRO O[C@@]12CCCC[C@H]1[C@@H](c1ccc3c(c1)OCO3)[N@H+](Cc1ccccc1Cl)CC2 ZINC000013139799 210052724 /nfs/dbraw/zinc/05/27/24/210052724.db2.gz DHAIHTADTTVAFV-CDNPAEQRSA-N 1 0 399.918 4.937 1 0 GJAFRO CCCC[C@@H]1CCCCCCc2cc1c(/C=c1\[nH]/c(=C3/C=CC=[NH+]3)cc1OC)[nH]2 ZINC000100303881 209244152 /nfs/dbraw/zinc/24/41/52/209244152.db2.gz JFJGSGABCGVJGJ-YMTDNPRJSA-N 1 0 391.559 4.709 1 0 in-vitro GJAFRO CCCC[N@H+](CC)CCNC(=O)c1ccc2c(c1)nc1c(c2Cl)CCCC1 ZINC000004958398 204095738 /nfs/dbraw/zinc/09/57/38/204095738.db2.gz WNIWGIPDBPZRPF-UHFFFAOYSA-N 1 0 387.955 4.619 1 0 GJAFRO Cc1ccc(O)c(C2=C[C@@H](c3cccc(Br)c3)SC(=[NH2+])N2)c1 ZINC000006522312 204182498 /nfs/dbraw/zinc/18/24/98/204182498.db2.gz NCAQKHRHTGXMBM-INIZCTEOSA-N 1 0 375.291 4.607 1 0 GJAFRO Cc1nn2c(nc(C)cc2NCC[NH2+]C2CCCC2)c1-c1c(C)cc(C)cc1C ZINC000034023176 204969333 /nfs/dbraw/zinc/96/93/33/204969333.db2.gz DVEWGRXTKZEQIV-UHFFFAOYSA-N 1 0 391.563 4.883 1 0 GJAFRO CCC[NH+]1CCC2(CC1)Oc1ccc(F)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 ZINC000038147839 205036387 /nfs/dbraw/zinc/03/63/87/205036387.db2.gz DQFDCTHXHPOSPZ-NRFANRHFSA-N 1 0 397.469 4.710 1 0 GJAFRO CN1CC[NH+]([C@H]2c3ccccc3C[C@@H]2Cc2ccc(Cl)cc2Cl)CC1 ZINC000082151857 205389092 /nfs/dbraw/zinc/38/90/92/205389092.db2.gz PXCTTXCLRZRPBU-DYESRHJHSA-N 1 0 375.343 4.697 1 0 GJAFRO CN1CC[NH+]([C@@H]2c3ccccc3C[C@H]2Cc2ccc(Cl)cc2Cl)CC1 ZINC000082151861 205390145 /nfs/dbraw/zinc/39/01/45/205390145.db2.gz PXCTTXCLRZRPBU-UWJYYQICSA-N 1 0 375.343 4.697 1 0 GJAFRO COc1ccc2[nH]cc(C[N@H+]3[C@@H]4CC[C@H]3C[C@](O)(c3ccc(Cl)cc3)C4)c2c1 ZINC000101185186 211396975 /nfs/dbraw/zinc/39/69/75/211396975.db2.gz HFZAKKDYDONOQJ-MOJGAOKDSA-N 1 0 396.918 4.845 1 0 GJAFRO Fc1ccc2[nH]cc([C@H]3CC[C@@H]([NH2+]C[C@H]4COc5ccccc5O4)CC3)c2c1 ZINC000101008648 211395005 /nfs/dbraw/zinc/39/50/05/211395005.db2.gz FIUWSYFTOFHJOS-SZMVWBNQSA-N 1 0 380.463 4.763 1 0 GJAFRO Fc1ccc2[nH]cc([C@H]3CC[C@@H]([NH2+]C[C@@H]4COc5ccccc5O4)CC3)c2c1 ZINC000101008646 211393607 /nfs/dbraw/zinc/39/36/07/211393607.db2.gz FIUWSYFTOFHJOS-KBAYOESNSA-N 1 0 380.463 4.763 1 0 GJAFRO O=C1NCN(c2ccccc2)C12CC[NH+]([C@H]1CC[C@H](C3CCCCC3)CC1)CC2 ZINC000100852745 211392640 /nfs/dbraw/zinc/39/26/40/211392640.db2.gz PKXNDSOXWCRAIK-SZPZYZBQSA-N 1 0 395.591 4.554 1 0 GJAFRO O=C(N[C@H]1CC[C@@H]2C[N@H+](CC3CCCC3)C[C@@H]21)c1cc(Cl)cc(Cl)c1 ZINC000066111938 211002081 /nfs/dbraw/zinc/00/20/81/211002081.db2.gz HIKZIXQNTWPXDY-CCKFTAQKSA-N 1 0 381.347 4.624 1 0 GJAFRO CC(C)[NH+](CC[C@]1(c2ccccc2Cl)C[C@H]2CCCCN2C1=O)C(C)C ZINC000026258140 210493570 /nfs/dbraw/zinc/49/35/70/210493570.db2.gz STJVPYVWBVWAEB-XMSQKQJNSA-N 1 0 376.972 4.872 1 0 GJAFRO CC1=CC2=[NH+]C[C@H](C(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)CN2C=C1 ZINC000043021774 221946898 /nfs/dbraw/zinc/94/68/98/221946898.db2.gz GSEJDXHQSCQFEA-IBGZPJMESA-N 1 0 392.886 4.906 1 0 GJAFRO O=C(c1ccccc1)N1CCC2(CC1)CC[NH+](Cc1cccc(Cl)c1)CC2 ZINC000064746348 222079253 /nfs/dbraw/zinc/07/92/53/222079253.db2.gz RTOVDRRASKFSTF-UHFFFAOYSA-N 1 0 382.935 4.858 1 0 GJAFRO CN(C)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc1 ZINC000066167318 222139675 /nfs/dbraw/zinc/13/96/75/222139675.db2.gz DXBQZFDFJNZGPE-UHFFFAOYSA-N 1 0 385.511 4.563 1 0 GJAFRO Cc1ccc(-c2csc(N3[NH2+]C4=C(C[C@H](C)CC4)[C@@]3(O)C(F)(F)F)n2)cc1 ZINC000005274997 570661074 /nfs/dbraw/zinc/66/10/74/570661074.db2.gz DTUQFRUTJMATAT-UVBSCNOISA-N 1 0 395.450 4.982 2 0 GJAFRO O[C@@H](C[N@H+]1[C@@H]2CC[C@H]1CC(c1ccccc1)C2)c1ccccc1Br ZINC000013766703 210090816 /nfs/dbraw/zinc/09/08/16/210090816.db2.gz VNTZPQSLIJCQKU-RHXYGLJOSA-N 1 0 386.333 4.893 1 0 GJAFRO O[C@@H](C[N@H+]1[C@@H]2CC[C@H]1CC(c1ccccc1)C2)c1ccc(Br)cc1 ZINC000013766711 210089780 /nfs/dbraw/zinc/08/97/80/210089780.db2.gz MFENLEFQLPLCJU-KRIYCRJKSA-N 1 0 386.333 4.893 1 0 GJAFRO C[C@H](C[N@@H+]1CC[C@]2(C)c3cccc(O)c3C[C@H]1C2(C)C)OCc1ccccc1 ZINC000013475623 210063772 /nfs/dbraw/zinc/06/37/72/210063772.db2.gz VCCBCXVFGHTDQN-FMNCTDSISA-N 1 0 379.544 4.912 1 0 GJAFRO Cc1c(-c2ccc(Cl)cc2)[nH]c(=O)n1C1CC[NH+](Cc2ccccc2)CC1 ZINC000000592271 209250012 /nfs/dbraw/zinc/25/00/12/209250012.db2.gz ZCDDPEAAEDRNJF-UHFFFAOYSA-N 1 0 381.907 4.642 1 0 GJAFRO COc1ccc2c(c1)C(CCC[NH+]1CCN(c3ccccc3OC)CC1)=CCC2 ZINC000000598816 209226934 /nfs/dbraw/zinc/22/69/34/209226934.db2.gz MXEYHCIDRRWILS-UHFFFAOYSA-N 1 0 392.543 4.636 1 0 GJAFRO CC(C)[NH+](CC[C@]1(c2ccccc2Cl)C(=O)N=CN2CCCC[C@H]21)C(C)C ZINC000028754923 204880599 /nfs/dbraw/zinc/88/05/99/204880599.db2.gz NCCQHGGIVKPOFM-RBBKRZOGSA-N 1 0 389.971 4.510 1 0 GJAFRO O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(C2CC[NH2+]CC2)ccc1Cl ZINC000028825649 204881429 /nfs/dbraw/zinc/88/14/29/204881429.db2.gz NSYQKMCQOMBSNE-UHFFFAOYSA-N 1 0 386.967 4.753 1 0 GJAFRO O=C(c1cccs1)N1CCCc2cccc(OCCC[NH+]3CCCCC3)c21 ZINC000038730278 205037833 /nfs/dbraw/zinc/03/78/33/205037833.db2.gz JFSRBIHRASHFFM-UHFFFAOYSA-N 1 0 384.545 4.596 1 0 GJAFRO CC(C)C[N@@H+]1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1ccc(O)cc13 ZINC000058603214 205177436 /nfs/dbraw/zinc/17/74/36/205177436.db2.gz LRXLXNDXXNBZCL-HUROMRQRSA-N 1 0 398.550 4.880 1 0 in-vivo GJAFRO Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CC[N@@H+](CCc3ccccc3)C[C@@H]1O2 ZINC000096927515 211352822 /nfs/dbraw/zinc/35/28/22/211352822.db2.gz VLHLEVKJVUXSNX-SVBPBHIXSA-N 1 0 399.534 4.972 1 0 GJAFRO C[C@@H]1CCC[N@@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1 ZINC000096929228 211352314 /nfs/dbraw/zinc/35/23/14/211352314.db2.gz HRBZUPUFDRNIMJ-IIBYNOLFSA-N 1 0 383.923 4.655 1 0 GJAFRO O=C1Cc2ccccc2N1C1CC[NH+]([C@H]2CC[C@H]3CCCc4cccc2c43)CC1 ZINC000096270684 211328438 /nfs/dbraw/zinc/32/84/38/211328438.db2.gz SZKWDIATUVLAAW-DVECYGJZSA-N 1 0 386.539 4.995 1 0 in-vitro GJAFRO OC[C@@H]1Nc2ccc(-c3ccccc3)cc2[C@@H]2[C@H]1CC[N@@H+]2Cc1ccc(F)cc1 ZINC000095877411 211282029 /nfs/dbraw/zinc/28/20/29/211282029.db2.gz WREHTNPVNDWWAK-TUSQITKMSA-N 1 0 388.486 4.842 1 0 GJAFRO O[C@@H]1C[C@@H]2CCCC[C@H]2C[C@H]1[NH+]1CCC(c2ccccc2Br)CC1 ZINC000084758519 211176654 /nfs/dbraw/zinc/17/66/54/211176654.db2.gz YDRNNYAJXYKXEA-ZCLUNYJNSA-N 1 0 392.381 4.958 1 0 GJAFRO CCCOc1ccc(-c2cc(=O)c3ccccc3n2CC[NH+]2CCCCC2)cc1 ZINC000066112757 211002874 /nfs/dbraw/zinc/00/28/74/211002874.db2.gz YSNFRGQFXHVOHQ-UHFFFAOYSA-N 1 0 390.527 4.943 1 0 GJAFRO CCCOc1ccc(-c2cc(=O)c3ccccc3n2CC[NH+](CC)CC)cc1 ZINC000066112756 211001822 /nfs/dbraw/zinc/00/18/22/211001822.db2.gz WMHWMPWAXLFCQL-UHFFFAOYSA-N 1 0 378.516 4.799 1 0 GJAFRO C[NH+](C)CC[C@@]1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1 ZINC000049016136 210859700 /nfs/dbraw/zinc/85/97/00/210859700.db2.gz SQMRZYILEJFWLA-QFIPXVFZSA-N 1 0 385.939 4.857 1 0 GJAFRO OC[C@@]1(Cc2cccc(Cl)c2)CCC[N@H+](Cc2ccc3cc(F)ccc3n2)C1 ZINC000013595164 221277301 /nfs/dbraw/zinc/27/73/01/221277301.db2.gz JJNLXONZPYBNTJ-HSZRJFAPSA-N 1 0 398.909 4.845 3 0 GJAFRO C[NH+]1CCN(c2ccc(-c3ccco3)cc2NC(=O)c2ccccc2Cl)CC1 ZINC000095587353 136182300 /nfs/dbraw/zinc/18/23/00/136182300.db2.gz NXHDMDGEYLWCRN-UHFFFAOYSA-N 1 0 395.890 4.604 1 0 GJAFRO O=S(=O)(Nc1ccc2[nH]c3cc[nH+]cc3c2c1)c1cc(Cl)ccc1Cl ZINC000064540012 222073005 /nfs/dbraw/zinc/07/30/05/222073005.db2.gz GNBLNZSDDZEPRS-UHFFFAOYSA-N 1 0 392.267 4.824 1 0 GJAFRO Brc1ccc2ccn(CC[N@@H+]3CCCN(c4ccccc4)CC3)c2c1 ZINC000013817621 210092770 /nfs/dbraw/zinc/09/27/70/210092770.db2.gz FZRBUYBBOIQRGF-UHFFFAOYSA-N 1 0 398.348 4.616 1 0 GJAFRO COc1ccc(-c2cc3ncc(-c4ccccc4)cc3c(NCCC[NH3+])n2)cc1 ZINC000013489153 210062398 /nfs/dbraw/zinc/06/23/98/210062398.db2.gz SSVBOYPSZFHDDC-UHFFFAOYSA-N 1 0 384.483 4.733 1 0 GJAFRO CC(C)C[NH2+]C1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 ZINC000011785815 209882235 /nfs/dbraw/zinc/88/22/35/209882235.db2.gz QJZHPWCIKGYODX-UHFFFAOYSA-N 1 0 385.939 4.807 1 0 GJAFRO O=C1c2ccsc2C[C@@H]1CC[NH+]1CCC(c2noc3cc(F)ccc32)CC1 ZINC000003941209 204022090 /nfs/dbraw/zinc/02/20/90/204022090.db2.gz GLTGLCASRVOFGP-AWEZNQCLSA-N 1 0 384.476 4.653 1 0 GJAFRO Cc1nc2ccccc2c2oc(C(=O)NCCC[NH+]3[C@@H](C)CCC[C@@H]3C)cc21 ZINC000004902833 204088677 /nfs/dbraw/zinc/08/86/77/204088677.db2.gz VUORQSGMKPNLTG-HOTGVXAUSA-N 1 0 379.504 4.672 1 0 GJAFRO O=C1CCc2cc3c(cc2N1)onc3CCC1CC[NH+](Cc2ccccc2)CC1 ZINC000013742305 204510192 /nfs/dbraw/zinc/51/01/92/204510192.db2.gz UQBAAIYCOXDDQQ-UHFFFAOYSA-N 1 0 389.499 4.557 1 0 GJAFRO CCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)C2CC[NH+](C)CC2)cc1 ZINC000013803491 204514790 /nfs/dbraw/zinc/51/47/90/204514790.db2.gz CMZVWNIIXRNALX-DEOSSOPVSA-N 1 0 394.559 4.651 1 0 GJAFRO c1cnn(-c2ccc3c(c2)[nH]nc3-c2cc3cc(C[NH+]4CCCCC4)ccc3[nH]2)c1 ZINC000014949263 204545782 /nfs/dbraw/zinc/54/57/82/204545782.db2.gz DEUPBQNMDIBCLK-UHFFFAOYSA-N 1 0 396.498 4.883 1 0 GJAFRO OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)[N@H+]2CCc1c[nH]c2ccccc12 ZINC000040392935 205062669 /nfs/dbraw/zinc/06/26/69/205062669.db2.gz NXGXYFWRVCUKFN-DETIRCLXSA-N 1 0 380.919 4.878 1 0 in-vitro GJAFRO [NH3+][C@@H]1CCCN(Cc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)C1 ZINC000045192791 205092111 /nfs/dbraw/zinc/09/21/11/205092111.db2.gz DVMVKAUVYIEADF-JOCHJYFZSA-N 1 0 382.511 4.820 1 0 GJAFRO CC(C)Oc1cccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2CC[NH3+])c1 ZINC000049803694 205130342 /nfs/dbraw/zinc/13/03/42/205130342.db2.gz MSLQGLFYYFSOHT-QFIPXVFZSA-N 1 0 383.923 4.515 1 0 GJAFRO C[C@H]1C[N@H+](Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000071317946 205281399 /nfs/dbraw/zinc/28/13/99/205281399.db2.gz IORJDNYKXIMYCK-WMLDXEAASA-N 1 0 388.437 4.613 1 0 GJAFRO O[C@H](C[NH2+]Cc1cccc2ccccc21)Cn1c2ccccc2c2c1CCCC2 ZINC000073170070 205355430 /nfs/dbraw/zinc/35/54/30/205355430.db2.gz CZRPNUARHLSJST-OAQYLSRUSA-N 1 0 384.523 4.824 1 0 GJAFRO c1cc2c(cccc2N2CC[NH+]([C@H]3CC[C@@H](c4c[nH]c5ncccc54)CC3)CC2)[nH]1 ZINC000101181790 211396581 /nfs/dbraw/zinc/39/65/81/211396581.db2.gz JBPBBUAOCZNMKP-WGSAOQKQSA-N 1 0 399.542 4.670 1 0 GJAFRO CC(C)c1cc(Nc2ccc3[nH+]c(-c4ccc(F)cc4)cc(N)c3c2)nc(N)n1 ZINC000095573069 211277881 /nfs/dbraw/zinc/27/78/81/211277881.db2.gz URACURIXLGNCDK-UHFFFAOYSA-N 1 0 388.450 4.862 1 0 GJAFRO C[N@H+](Cc1cccc(I)c1)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000095562166 211277365 /nfs/dbraw/zinc/27/73/65/211277365.db2.gz FCRPXAAHDVYPCS-RDJZCZTQSA-N 1 0 381.301 4.715 1 0 GJAFRO COc1cc(C)c2nc3n[nH]c(C)c3c(C[N@@H+]3CCC[C@@H](C(F)(F)F)C3)c2c1 ZINC000073166977 211125439 /nfs/dbraw/zinc/12/54/39/211125439.db2.gz PYMDZQJEBYTAEQ-CYBMUJFWSA-N 1 0 392.425 4.511 1 0 GJAFRO Cc1ccc([C@@H](CC[NH+](C)C)NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1 ZINC000028653995 210531076 /nfs/dbraw/zinc/53/10/76/210531076.db2.gz OMRJBBSDIBHVPT-ZTVSIKPCSA-N 1 0 390.449 4.836 1 0 GJAFRO Cc1ccc([C@H](CC[NH+](C)C)NC(=O)CCc2ccc(C(F)(F)F)cc2)cc1 ZINC000028653978 210530760 /nfs/dbraw/zinc/53/07/60/210530760.db2.gz ODKOYJCCEAJOTN-FQEVSTJZSA-N 1 0 392.465 4.756 1 0 GJAFRO Oc1ccc2[nH]cc(CC[NH+]3CCN(c4ccc(-c5ccccc5)cc4)CC3)c2c1 ZINC000169339880 136197142 /nfs/dbraw/zinc/19/71/42/136197142.db2.gz SPQFZXKFGOIEHM-UHFFFAOYSA-N 1 0 397.522 4.905 1 0 GJAFRO O=C(N[C@@H]1CC[C@@H]2C[N@H+](CC3CCCC3)C[C@H]12)c1cc(Cl)cc(Cl)c1 ZINC000066111937 222137645 /nfs/dbraw/zinc/13/76/45/222137645.db2.gz HIKZIXQNTWPXDY-MDASCCDHSA-N 1 0 381.347 4.624 1 0 GJAFRO Cc1ccc(-c2csc(N3[NH2+]C4=C(C[C@H](C)CC4)[C@@]3(O)C(F)(F)F)n2)cc1 ZINC000005274995 570661150 /nfs/dbraw/zinc/66/11/50/570661150.db2.gz DTUQFRUTJMATAT-RVZJWNSFSA-N 1 0 395.450 4.982 2 0 GJAFRO [NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12 ZINC000006718479 581098896 /nfs/dbraw/zinc/09/88/96/581098896.db2.gz LHQWPYOYDRVMFI-QFIPXVFZSA-N 1 0 394.478 4.727 1 0 GJAFRO CCN(CC)C(=O)c1ccc([C@@H](c2cccc(OC)c2)C2CC[NH+](C)CC2)cc1 ZINC000013803493 210091994 /nfs/dbraw/zinc/09/19/94/210091994.db2.gz CMZVWNIIXRNALX-XMMPIXPASA-N 1 0 394.559 4.651 1 0 GJAFRO C[NH+](C)CC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 ZINC000013684636 210079735 /nfs/dbraw/zinc/07/97/35/210079735.db2.gz UNTOQCADJRJIBS-KRWDZBQOSA-N 1 0 384.829 4.782 1 0 GJAFRO CO[C@@H](CCc1ccccc1)c1ccccc1OC[C@@H](O)C[NH+](C(C)C)C(C)C ZINC000013529105 210065888 /nfs/dbraw/zinc/06/58/88/210065888.db2.gz HOHGGHARVXUSHI-UPVQGACJSA-N 1 0 399.575 4.865 1 0 GJAFRO CC(C)[NH+]1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc32)CC1 ZINC000013523800 210065259 /nfs/dbraw/zinc/06/52/59/210065259.db2.gz NBKQASQZUBJMEM-UHFFFAOYSA-N 1 0 380.467 4.542 1 0 GJAFRO O=c1c(-c2cccc(Cl)c2)cccn1[C@H](C[NH+]1CCCC1)c1ccccc1 ZINC000013436640 210061848 /nfs/dbraw/zinc/06/18/48/210061848.db2.gz JPUTZCOAZTZEHB-JOCHJYFZSA-N 1 0 378.903 4.854 1 0 GJAFRO COc1ccc2c(c1)CN1C(=[NH+]2)CS[C@@H]1c1cccc(Br)c1 ZINC000001865070 209341463 /nfs/dbraw/zinc/34/14/63/209341463.db2.gz BUBZFAHSDONJHM-QGZVFWFLSA-N 1 0 375.291 4.749 1 0 GJAFRO COc1ccc(C(=O)c2c(C)n(C[C@@H]3CCC[N@H+](C)C3)c3ccccc32)cc1 ZINC000003800823 204019429 /nfs/dbraw/zinc/01/94/29/204019429.db2.gz PVJLVAPEVZVRTI-GOSISDBHSA-N 1 0 376.500 4.531 1 0 GJAFRO CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ccc(S(N)(=O)=O)cc1 ZINC000027992070 204864021 /nfs/dbraw/zinc/86/40/21/204864021.db2.gz QGHYQEDLTBUOJJ-UHFFFAOYSA-N 1 0 395.548 4.525 1 0 GJAFRO O=C(NC1CC[NH+](Cc2ccc3ccccc3c2)CC1)c1ccc(F)c(F)c1 ZINC000036351847 205013263 /nfs/dbraw/zinc/01/32/63/205013263.db2.gz GQPMKLRUBACYLZ-UHFFFAOYSA-N 1 0 380.438 4.512 1 0 GJAFRO COC(=O)[C@H]1C[C@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@@H]2[N@H+](C)C1 ZINC000040373746 205062499 /nfs/dbraw/zinc/06/24/99/205062499.db2.gz XZGFPVWYZKSGAV-XJABCFGWSA-N 1 0 380.532 4.670 1 0 GJAFRO COc1ccc(Oc2c(OC)cc(N[C@@H](C)CCC[NH3+])c3nccc(C)c32)cc1 ZINC000040631965 205066698 /nfs/dbraw/zinc/06/66/98/205066698.db2.gz XCTNSYFTCLHMMK-INIZCTEOSA-N 1 0 395.503 4.892 1 0 GJAFRO C[N@H+](Cc1ccc(I)cc1)CC12CC3CC(CC(C3)C1)C2 ZINC000095559434 205497250 /nfs/dbraw/zinc/49/72/50/205497250.db2.gz HKUHQTUZKWYVLU-UHFFFAOYSA-N 1 0 395.328 4.939 1 0 GJAFRO C[NH+](C)C[C@@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(N)cc4)cc3)ccc2C1 ZINC000072114108 211070473 /nfs/dbraw/zinc/07/04/73/211070473.db2.gz DKSLUCIERLZSIQ-GOSISDBHSA-N 1 0 399.538 4.855 1 0 GJAFRO COc1cc(C)c2c(n1)c(N[C@@H](C)CCC[NH3+])cc(OC)c2-c1ccccc1 ZINC000066102757 211001580 /nfs/dbraw/zinc/00/15/80/211001580.db2.gz YIFJHAICZLFTFM-INIZCTEOSA-N 1 0 379.504 4.767 1 0 GJAFRO O[C@@H](CCc1ccccc1)C[NH+]1CCC2(CC1)OCc1c2ccc2ccccc12 ZINC000026978740 210510473 /nfs/dbraw/zinc/51/04/73/210510473.db2.gz VDHDMUDOZMDKBK-QFIPXVFZSA-N 1 0 387.523 4.655 1 0 GJAFRO CN1CC[NH+]([C@@H]2Cc3ccccc3Sc3ccc(-c4ccncc4)cc32)CC1 ZINC000064527419 222071949 /nfs/dbraw/zinc/07/19/49/222071949.db2.gz UJKKBRMKWCZNQF-JOCHJYFZSA-N 1 0 387.552 4.744 1 0 GJAFRO [NH2+]=C1N[C@@H](c2ccccc2)C[C@H]2CC[C@H](CCc3cccc(Br)c3)N12 ZINC000103262114 222493765 /nfs/dbraw/zinc/49/37/65/222493765.db2.gz FQYGKHQQARRJBJ-XUVXKRRUSA-N 1 0 398.348 4.884 1 0 GJAFRO CCCC(=O)c1cnc2c(cccc2[C@@H](O)C[NH+](C)C)c1Nc1ccccc1C ZINC000013892057 210096502 /nfs/dbraw/zinc/09/65/02/210096502.db2.gz CTBCVYGOBCNABJ-QFIPXVFZSA-N 1 0 391.515 4.865 1 0 GJAFRO COc1ccc(N(C(=O)c2ccc(Cl)cc2)C2=C[C@@H]3CC[C@H](C2)[N@@H+]3C)cc1 ZINC000013154734 210053955 /nfs/dbraw/zinc/05/39/55/210053955.db2.gz WANGWYYURVCAGD-RBUKOAKNSA-N 1 0 382.891 4.746 1 0 GJAFRO c1[nH]c2ccccc2c1CC[NH2+]C[C@@H]1CN(c2ccccc2)c2ccccc2O1 ZINC000028571221 204877138 /nfs/dbraw/zinc/87/71/38/204877138.db2.gz ASYOGWMUPAUVGI-OAQYLSRUSA-N 1 0 383.495 4.899 1 0 GJAFRO CCCOc1ccc2cc3[n+](cc2c1OCCC)CCc1cc2c(cc1-3)OCO2 ZINC000040401811 205063424 /nfs/dbraw/zinc/06/34/24/205063424.db2.gz AAWXNHXSTSFRSZ-UHFFFAOYSA-N 1 0 392.475 4.657 1 0 GJAFRO COc1ccc(Oc2c(OC)cc(N[C@H](C)CCC[NH3+])c3ncccc32)cc1 ZINC000040464973 205066089 /nfs/dbraw/zinc/06/60/89/205066089.db2.gz FPOJIMUQPLXLOD-OAHLLOKOSA-N 1 0 381.476 4.584 1 0 GJAFRO CC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)[N@@H+](C)C[C@@]54CC[C@@H]32)C1 ZINC000040421560 205066301 /nfs/dbraw/zinc/06/63/01/205066301.db2.gz SMOKXAYUYIKLDV-HARDVPCQSA-N 1 0 384.608 4.726 1 0 GJAFRO COc1ccc2c(c1)CC[N@@H+](CCCc1c[nH]c3ccc(Br)cc13)C2 ZINC000040828929 205072373 /nfs/dbraw/zinc/07/23/73/205072373.db2.gz RFZOKJQQTZLOBO-UHFFFAOYSA-N 1 0 399.332 4.930 1 0 GJAFRO Fc1cc(Cl)ccc1CNC1CC[NH+](C2C3CC4CC(C3)CC2C4)CC1 ZINC000040892565 205073782 /nfs/dbraw/zinc/07/37/82/205073782.db2.gz SPYCOXXWISSDNI-UHFFFAOYSA-N 1 0 376.947 4.858 1 0 GJAFRO CN(C)c1cc[n+](CCOc2ccc(-c3cc(=S)ss3)cc2)cc1 ZINC000053243661 205135760 /nfs/dbraw/zinc/13/57/60/205135760.db2.gz XCWJJHQTQFGSNX-UHFFFAOYSA-N 1 0 375.564 4.639 1 0 GJAFRO O=C1NCN(c2ccccc2)C12CC[NH+]([C@H]1CC[C@@H](C3CCCCC3)CC1)CC2 ZINC000100852712 211392042 /nfs/dbraw/zinc/39/20/42/211392042.db2.gz PKXNDSOXWCRAIK-HZCBDIJESA-N 1 0 395.591 4.554 1 0 GJAFRO C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(NS(C)(=O)=O)cc21 ZINC000028571531 210529342 /nfs/dbraw/zinc/52/93/42/210529342.db2.gz WBQILMOPSULAPL-UGSOOPFHSA-N 1 0 399.343 4.551 1 0 GJAFRO CCC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc3c(ccc(OC)c3C(C)=O)c1)[N@@H+]2C ZINC000013862685 210095652 /nfs/dbraw/zinc/09/56/52/210095652.db2.gz CRYQFGVERCHAIU-PLLBJWBMSA-N 1 0 379.500 4.596 1 0 GJAFRO CCN(CC)C(=O)c1ccc(C(c2c(C)cccc2C)=C2CC[NH2+]CC2)cc1 ZINC000013814328 210092532 /nfs/dbraw/zinc/09/25/32/210092532.db2.gz VRGXOXPEPQLCSM-UHFFFAOYSA-N 1 0 376.544 4.971 1 0 GJAFRO Cc1c(-c2ccccc2Cl)[nH]c(=O)n1C1CC[NH+](Cc2ccccc2)CC1 ZINC000013799202 210092485 /nfs/dbraw/zinc/09/24/85/210092485.db2.gz BQYLCESBRUFPJL-UHFFFAOYSA-N 1 0 381.907 4.642 1 0 GJAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2 ZINC000006808487 204210097 /nfs/dbraw/zinc/21/00/97/204210097.db2.gz ZZVWHTYUEUSGGP-CQSZACIVSA-N 1 0 392.977 4.888 1 0 GJAFRO Cc1cc2c(cc1C)C[C@H]([NH2+]CCC(c1ccccc1)c1ccccc1)[C@@H](O)C2 ZINC000027715343 204860734 /nfs/dbraw/zinc/86/07/34/204860734.db2.gz FOKMANLJZYINAE-SVBPBHIXSA-N 1 0 385.551 4.943 1 0 GJAFRO COc1cc2c(cc1OC)CC([NH2+]Cc1ccc(-c3ccc4[nH]cnc4c3)cc1)C2 ZINC000045314567 205094252 /nfs/dbraw/zinc/09/42/52/205094252.db2.gz SMISVRMZWPTDCK-UHFFFAOYSA-N 1 0 399.494 4.504 1 0 GJAFRO C[C@@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCC[NH2+]1)c1ccccc1Cl ZINC000045495852 205098201 /nfs/dbraw/zinc/09/82/01/205098201.db2.gz BETBBRQIGQOQCK-GDBMZVCRSA-N 1 0 393.314 4.546 1 0 GJAFRO C[C@@H]1CCC[N@@H+]1CCc1ccc2nc(-c3cc(Br)no3)ccc2c1 ZINC000049055234 205126125 /nfs/dbraw/zinc/12/61/25/205126125.db2.gz RLDOROHJMZJOFY-CYBMUJFWSA-N 1 0 386.293 4.679 1 0 GJAFRO On1nc(Cc2cccc3ccccc32)c(C2CC[NH2+]CC2)c1-c1ccccc1 ZINC000103198044 211423422 /nfs/dbraw/zinc/42/34/22/211423422.db2.gz FCDCOFMWYRUNBI-UHFFFAOYSA-N 1 0 383.495 4.998 1 0 GJAFRO COc1cc2ccc(OCc3ccc(F)cc3)nc2c(N[C@H](C)CCC[NH3+])c1 ZINC000084733295 211173955 /nfs/dbraw/zinc/17/39/55/211173955.db2.gz UPSCWHQASQUSIB-OAHLLOKOSA-N 1 0 383.467 4.501 1 0 GJAFRO O[C@H]1Cc2ccccc2C12CC[NH+](Cc1ccc3[nH]c4ccccc4c3c1)CC2 ZINC000082158345 211163725 /nfs/dbraw/zinc/16/37/25/211163725.db2.gz YFFSPSDGYBLKMB-VWLOTQADSA-N 1 0 382.507 4.772 1 0 GJAFRO FC(F)(F)c1ccn(C[C@]23C[C@@]2(c2ccc(Cl)c(Cl)c2)CC[NH2+]C3)n1 ZINC000072114977 211069626 /nfs/dbraw/zinc/06/96/26/211069626.db2.gz VQZCUVHOYIJXAO-HZPDHXFCSA-N 1 0 390.236 4.530 1 0 GJAFRO O=C1NC[C@@H](c2ccccc2)C12CC[NH+]([C@H]1CCCC[C@H]1c1ccccc1)CC2 ZINC000036222061 210713490 /nfs/dbraw/zinc/71/34/90/210713490.db2.gz MMAYPVADBNWURJ-HJOGWXRNSA-N 1 0 388.555 4.709 1 0 GJAFRO COc1ccccc1N1CC[NH+](Cc2ccccc2-c2ccccc2F)CC1 ZINC000096910025 136187737 /nfs/dbraw/zinc/18/77/37/136187737.db2.gz SQRSNRRQWFPEGF-UHFFFAOYSA-N 1 0 376.475 4.824 1 0 GJAFRO O=C1NC[C@@H](c2ccccc2)C12CC[NH+]([C@@H]1CCCC[C@H]1c1ccccc1)CC2 ZINC000036222065 221847964 /nfs/dbraw/zinc/84/79/64/221847964.db2.gz MMAYPVADBNWURJ-KMDXXIMOSA-N 1 0 388.555 4.709 1 0 GJAFRO CN1CC[NH+]([C@@H]2Cc3ccccc3Sc3ccc(-c4ccccn4)cc32)CC1 ZINC000064549169 222073680 /nfs/dbraw/zinc/07/36/80/222073680.db2.gz QIEFWSCBWYBVOT-JOCHJYFZSA-N 1 0 387.552 4.744 1 0 GJAFRO CC(C)n1c(=O)ccc2c1CCC[C@H]2[NH2+]CCc1ccc(Cl)c(Cl)c1 ZINC000013743283 210088109 /nfs/dbraw/zinc/08/81/09/210088109.db2.gz RBNPZZCPXPUOFM-GOSISDBHSA-N 1 0 379.331 4.946 1 0 GJAFRO COc1ccccc1C[NH2+]Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C ZINC000013742631 210087776 /nfs/dbraw/zinc/08/77/76/210087776.db2.gz UXKKAOOCOPLVSF-UHFFFAOYSA-N 1 0 384.479 4.504 1 0 GJAFRO CCCN(CCC)c1cc(C)nc2c(-c3c(C)cc(N(C)C)[nH+]c3C)c(C)nn21 ZINC000013583114 210070390 /nfs/dbraw/zinc/07/03/90/210070390.db2.gz VSXXJLQNCKYOBZ-UHFFFAOYSA-N 1 0 394.567 4.717 1 0 GJAFRO COc1cc2c(cc1OC)C(=O)[C@H](CC1CC[NH+](CC3CCCCC3)CC1)C2 ZINC000004617738 209502940 /nfs/dbraw/zinc/50/29/40/209502940.db2.gz BRSFFGZGURCVGX-HXUWFJFHSA-N 1 0 385.548 4.741 1 0 GJAFRO S=C(Nc1cccc(Cl)c1)NC1C[C@H]2CCC[C@@H](C1)[N@H+]2C1CCCC1 ZINC000004887466 204087743 /nfs/dbraw/zinc/08/77/43/204087743.db2.gz BREACPWXLAMJQV-JLYLLQBASA-N 1 0 377.985 4.955 3 0 GJAFRO C[C@H]([C@H](C)O)[NH+]1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 ZINC000028526649 204875968 /nfs/dbraw/zinc/87/59/68/204875968.db2.gz ANNVGMWEQAWULD-SJORKVTESA-N 1 0 393.506 4.832 1 0 GJAFRO CC(C)[NH+](CC[C@@]1(c2ccccc2Cl)C(=O)N=CN2CCCC[C@H]21)C(C)C ZINC000028754926 204880261 /nfs/dbraw/zinc/88/02/61/204880261.db2.gz NCCQHGGIVKPOFM-UNMCSNQZSA-N 1 0 389.971 4.510 1 0 GJAFRO Oc1ccc2c(c1)[C@]13CC[N@H+](CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3 ZINC000043075665 205081309 /nfs/dbraw/zinc/08/13/09/205081309.db2.gz FTJYQAMRGYACMS-HUROMRQRSA-N 1 0 396.534 4.634 1 0 in-vivo GJAFRO CCCCC[N@@H+]1CCc2cc(OC)c(OC)c3c2[C@@H]1Cc1cc2c(cc1-3)OCO2 ZINC000072118644 205304233 /nfs/dbraw/zinc/30/42/33/205304233.db2.gz QOTGAHJALZMGCE-SFHVURJKSA-N 1 0 395.499 4.745 1 0 GJAFRO CCn1c(-c2ccccc2)nc2c1c(OCCC[NH3+])cnc2-c1ccc(C)cc1 ZINC000084672291 205397728 /nfs/dbraw/zinc/39/77/28/205397728.db2.gz IDLNWWOPTUCKGZ-UHFFFAOYSA-N 1 0 386.499 4.821 1 0 GJAFRO Cn1ccc(-c2ccc3c(c2)c(C2CC[NH+](C)CC2)cn3-c2ccc(F)cc2)n1 ZINC000095582344 205500768 /nfs/dbraw/zinc/50/07/68/205500768.db2.gz RWIIDELOEVNLPK-UHFFFAOYSA-N 1 0 388.490 4.979 1 0 GJAFRO CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)[NH2+]3)cc1 ZINC000100855444 211392121 /nfs/dbraw/zinc/39/21/21/211392121.db2.gz MYTSDSWMJSRDRF-JHDGKUDLSA-N 1 0 377.532 4.590 1 0 GJAFRO Cc1c(OC2CC[NH+](C)CC2)ccc2cc(-c3ccc(Cl)cc3)c(=O)oc12 ZINC000084711524 211174300 /nfs/dbraw/zinc/17/43/00/211174300.db2.gz KKAFACLILQUQKV-UHFFFAOYSA-N 1 0 383.875 4.895 1 0 GJAFRO C[C@@H]1C[N@H+](Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000071297078 211043546 /nfs/dbraw/zinc/04/35/46/211043546.db2.gz IORJDNYKXIMYCK-PBHICJAKSA-N 1 0 388.437 4.613 1 0 GJAFRO CCc1nn(-c2ccccc2)c2cc(-c3ccc(N4CC[NH2+]CC4)cc3)ccc12 ZINC000072175722 136167377 /nfs/dbraw/zinc/16/73/77/136167377.db2.gz XWRIHDXIHXAJHC-UHFFFAOYSA-N 1 0 382.511 4.665 1 0 GJAFRO C[N@H+]1[C@@H]2CC[C@H]1CC(N(CCc1ccccc1)C(=O)c1ccc(Cl)cc1)C2 ZINC000000848801 570226606 /nfs/dbraw/zinc/22/66/06/570226606.db2.gz MSHNSTAMQKEEQA-CBQGHPETSA-N 1 0 382.935 4.650 1 0 GJAFRO Cc1ccc(-c2csc(N3[NH2+]C4=C(C[C@H](C)CC4)[C@]3(O)C(F)(F)F)n2)cc1 ZINC000005274996 570661133 /nfs/dbraw/zinc/66/11/33/570661133.db2.gz DTUQFRUTJMATAT-DFHBCGBQSA-N 1 0 395.450 4.982 2 0 GJAFRO COc1ccc(OC(=O)[C@@H]2[C@H]3CC[C@@H](C[C@@H]2c2ccc(Cl)cc2)[N@@H+]3C)cc1 ZINC000013740266 210088465 /nfs/dbraw/zinc/08/84/65/210088465.db2.gz UHKQIPANFISESU-ZXNZYJFHSA-N 1 0 385.891 4.521 1 0 GJAFRO C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CC[N@@H+]2Cc1ccc(Br)cc1 ZINC000013740359 210087596 /nfs/dbraw/zinc/08/75/96/210087596.db2.gz MCICXTYMNLLYEI-OREJSRFESA-N 1 0 386.333 4.879 1 0 GJAFRO Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(NCC[NH3+])c12 ZINC000013835479 204516548 /nfs/dbraw/zinc/51/65/48/204516548.db2.gz MYTZJXIHAJYXDZ-GOSISDBHSA-N 1 0 385.515 4.695 1 0 GJAFRO Cc1ccc(C[N@@H+]2CCCC[C@@H](NC(=O)c3cc4ccccc4s3)C2)cc1 ZINC000045191736 205092716 /nfs/dbraw/zinc/09/27/16/205092716.db2.gz YRUAOVIMBLMSBU-HXUWFJFHSA-N 1 0 378.541 4.994 1 0 GJAFRO Cc1ccc(-c2cnc3nc(N4CCC([NH+]5CCCCC5)CC4)sc3c2)cn1 ZINC000045285602 205094366 /nfs/dbraw/zinc/09/43/66/205094366.db2.gz KCWQXFDUUFOCGF-UHFFFAOYSA-N 1 0 393.560 4.516 1 0 GJAFRO C[NH+]1CCC(Oc2cnc3cc(C(F)(F)F)cc(-c4ccccc4)c3n2)CC1 ZINC000040863233 205074389 /nfs/dbraw/zinc/07/43/89/205074389.db2.gz ZYBUEDQNBAWSBZ-UHFFFAOYSA-N 1 0 387.405 4.789 1 0 GJAFRO CCCCc1cc(OC)c(C(=O)Nc2cccc3c2CC[N@H+](C)C3)cc1Cl ZINC000084672580 205396931 /nfs/dbraw/zinc/39/69/31/205396931.db2.gz UHOAXXQZRASKGU-UHFFFAOYSA-N 1 0 386.923 4.931 1 0 GJAFRO O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CC[NH2+]C2)C1CCCC1 ZINC000084689932 205398664 /nfs/dbraw/zinc/39/86/64/205398664.db2.gz GOVUNAQRLXQFGG-UHFFFAOYSA-N 1 0 383.542 4.799 1 0 GJAFRO FC(F)(F)c1cc(Cl)cc(COCC2(c3ccccc3)CC[NH2+]CC2)n1 ZINC000095587970 205501289 /nfs/dbraw/zinc/50/12/89/205501289.db2.gz ZSOOJAUDBXFRSU-UHFFFAOYSA-N 1 0 384.829 4.592 1 0 GJAFRO c1ccc(C2CC[NH+]([C@H]3CC[Si](c4ccccc4)(c4ccccc4)C3)CC2)cc1 ZINC000170112536 205850124 /nfs/dbraw/zinc/85/01/24/205850124.db2.gz GNLCWUQQIFQJSG-VWLOTQADSA-N 1 0 397.638 4.902 1 0 GJAFRO CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)[NH2+]3)cc1 ZINC000100759936 211390990 /nfs/dbraw/zinc/39/09/90/211390990.db2.gz MYTSDSWMJSRDRF-NPHXMPSESA-N 1 0 377.532 4.590 1 0 GJAFRO CN1c2cccc3c2[C@](CCCCC[N@@H+]2CCc4sccc4C2)(CCC3)C1=O ZINC000096915951 211350768 /nfs/dbraw/zinc/35/07/68/211350768.db2.gz BRMKLGVNYMFSHN-DEOSSOPVSA-N 1 0 394.584 4.917 1 0 GJAFRO CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccc2c[nH+]cn2c1 ZINC000096284229 211331335 /nfs/dbraw/zinc/33/13/35/211331335.db2.gz HRCJUWZXKKZWJQ-GOSISDBHSA-N 1 0 376.485 4.588 1 0 GJAFRO O=C1NC[C@H](c2ccccc2)C12CC[NH+](C1(c3ccsc3)CCCCC1)CC2 ZINC000038147568 210752987 /nfs/dbraw/zinc/75/29/87/210752987.db2.gz NBJDNDWRDUFHFJ-OAQYLSRUSA-N 1 0 394.584 4.903 1 0 GJAFRO CC1(C)CCC([NH2+]Cc2ccc(N3CCCc4cc(C(N)=O)ccc43)cc2)CC1 ZINC000066058792 136164306 /nfs/dbraw/zinc/16/43/06/136164306.db2.gz QCELLVWEWPFFJJ-UHFFFAOYSA-N 1 0 391.559 4.928 1 0 GJAFRO Cc1cc(Cl)ccc1-c1ccc(C(=O)Nc2ccc(N3CC[NH2+]CC3)cc2)o1 ZINC000084587309 136175001 /nfs/dbraw/zinc/17/50/01/136175001.db2.gz JBPZEDJNSIAVPF-UHFFFAOYSA-N 1 0 395.890 4.570 1 0 GJAFRO CC(=O)C[C@@H]1c2cc(Cl)ccc2[NH+]=C(n2ccnc2)N1c1ccc(F)cc1 ZINC000103176613 136190822 /nfs/dbraw/zinc/19/08/22/136190822.db2.gz UGDZBAPTZPIENE-LJQANCHMSA-N 1 0 382.826 4.752 1 0 GJAFRO c1cc2c(cc1OCC1CCSCC1)CCC1(CC[NH+](C3CCC3)CC1)O2 ZINC000073225007 222268503 /nfs/dbraw/zinc/26/85/03/222268503.db2.gz VHABVERYNGLMMN-UHFFFAOYSA-N 1 0 387.589 4.921 1 0 GJAFRO CCc1[nH]c2ccc(O)cc2c1CC[NH+]1CCN(c2cccc3ccccc32)CC1 ZINC000169339887 535988270 /nfs/dbraw/zinc/98/82/70/535988270.db2.gz GWGLLHWPHZQTLZ-UHFFFAOYSA-N 1 0 399.538 4.954 1 0 GJAFRO O=c1[nH]c(C2=C[C@@H]([N@H+]3CC=C(c4ccccc4)CC3)CCC2)nc2ccccc21 ZINC000028954645 581101160 /nfs/dbraw/zinc/10/11/60/581101160.db2.gz OOOJBZDZBMLXDD-NRFANRHFSA-N 1 0 383.495 4.648 1 0 GJAFRO CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CC[N@H+](C)C[C@@H]2C)cc1 ZINC000013862294 210095323 /nfs/dbraw/zinc/09/53/23/210095323.db2.gz JWKRKSZDOLYLPR-WMZHIEFXSA-N 1 0 379.548 4.647 1 0 GJAFRO Cc1c(CCC[NH+]2CCN(c3ccc(F)cc3)CC2)c2cccc3c2n1CCC3 ZINC000013740411 210088608 /nfs/dbraw/zinc/08/86/08/210088608.db2.gz MYDNTERDEFPSGY-UHFFFAOYSA-N 1 0 391.534 4.790 1 0 GJAFRO COc1cc(C)cc2ccc(-c3ccc4c(c3OC)[C@@H](C)[NH2+][C@H](C)[C@@H]4O)c(O)c21 ZINC000085647809 291141171 /nfs/dbraw/zinc/14/11/71/291141171.db2.gz ZOHFADSZDMVMQC-SOHPYSCWSA-N 1 0 393.483 4.624 1 0 biogenic,in-vitro GJAFRO COc1cccc([C@]23C[C@H](CCC2)[N@H+](CCCC(=O)c2ccc(F)cc2)C3)c1 ZINC000033828365 209243535 /nfs/dbraw/zinc/24/35/35/209243535.db2.gz JDTJBXVPVMHEKX-URXFXBBRSA-N 1 0 381.491 4.993 1 0 GJAFRO CO[C@H](CCc1ccccc1)c1ccccc1OC[C@H](O)C[NH+](C(C)C)C(C)C ZINC000013529113 204492975 /nfs/dbraw/zinc/49/29/75/204492975.db2.gz HOHGGHARVXUSHI-ISKFKSNPSA-N 1 0 399.575 4.865 1 0 GJAFRO CCN1C(=O)N(C2CC[NH+](C3CCC(C(C)C)CC3)CC2)[C@@H]2CCCC[C@H]21 ZINC000028764679 204880291 /nfs/dbraw/zinc/88/02/91/204880291.db2.gz RRSKOVHIQMVZSF-SLMMIHQXSA-N 1 0 375.601 4.734 1 0 GJAFRO O=C1NC[C@H](c2ccccc2)C12CC[NH+](C1(C3CCCC3)CCCCC1)CC2 ZINC000038147584 205036227 /nfs/dbraw/zinc/03/62/27/205036227.db2.gz SPHYUJYQSVBJNQ-JOCHJYFZSA-N 1 0 380.576 4.875 1 0 GJAFRO Fc1cc(Cl)ccc1CN1CCC[C@@H]([NH2+]C2C3CC4CC(C3)CC2C4)C1 ZINC000040394595 205064453 /nfs/dbraw/zinc/06/44/53/205064453.db2.gz VZFYJYRCJBYCBF-FOQJIBBJSA-N 1 0 376.947 4.858 1 0 GJAFRO O=C(Nc1ccc2c(c1)CC[NH2+]CC2)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000045322261 205095132 /nfs/dbraw/zinc/09/51/32/205095132.db2.gz GHMLDUJWLJICQD-UHFFFAOYSA-N 1 0 376.887 4.948 1 0 GJAFRO [NH3+][C@@H]1CCN(Cc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)C1 ZINC000045334695 205096467 /nfs/dbraw/zinc/09/64/67/205096467.db2.gz QTLVOXXTKQYZSN-OAQYLSRUSA-N 1 0 386.474 4.569 1 0 GJAFRO CC(C)(C)Nc1nccc([C@@H]2CCC[N@H+](CCc3c[nH]c4ccccc34)C2)n1 ZINC000040915262 205075820 /nfs/dbraw/zinc/07/58/20/205075820.db2.gz NLLLUHBDEUGOQZ-GOSISDBHSA-N 1 0 377.536 4.590 1 0 in-vitro GJAFRO C[C@@H]1CCC[N@@H+]1CCc1ccc(-c2ccc(=O)n(-c3ccc(Cl)cc3)n2)cc1 ZINC000073166734 205354956 /nfs/dbraw/zinc/35/49/56/205354956.db2.gz VNILVLXMZOAUEX-QGZVFWFLSA-N 1 0 393.918 4.580 1 0 GJAFRO C[NH+]1CCC(Oc2ccc3cc(-c4cc5ccccc5o4)c(=O)oc3c2)CC1 ZINC000084724723 205398777 /nfs/dbraw/zinc/39/87/77/205398777.db2.gz QYKVDDYWFZDFPR-UHFFFAOYSA-N 1 0 375.424 4.679 1 0 GJAFRO C[C@H]1CCC[N@@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1 ZINC000096929229 205579035 /nfs/dbraw/zinc/57/90/35/205579035.db2.gz HRBZUPUFDRNIMJ-HRAATJIYSA-N 1 0 383.923 4.655 1 0 GJAFRO Cc1nnc([C@@H](Cc2ccccc2)NC2=[NH+]C(C)(C)Cc3cc(Cl)ccc32)o1 ZINC000095602088 211282833 /nfs/dbraw/zinc/28/28/33/211282833.db2.gz OAJMPDYBXZJAMJ-LJQANCHMSA-N 1 0 394.906 4.686 1 0 GJAFRO Cc1c(-c2nc(-c3ccccc3)no2)oc2cccc(OC3CC[NH2+]CC3)c12 ZINC000095554600 211276879 /nfs/dbraw/zinc/27/68/79/211276879.db2.gz CDKSVSZKQAILKH-UHFFFAOYSA-N 1 0 375.428 4.589 1 0 GJAFRO Cc1c2c(cc[n+]1CCO)c1ccc(OCCC(C)C)cc1n2CCC(C)C ZINC000095553555 211276746 /nfs/dbraw/zinc/27/67/46/211276746.db2.gz XUZKQCONOHCWCR-UHFFFAOYSA-N 1 0 383.556 4.854 1 0 GJAFRO c1[nH]c([C@H]2Cc3c4ccccc4[nH]c3[C@@H](C3CCOCC3)[NH2+]2)nc1-c1ccccc1 ZINC000084687820 211173720 /nfs/dbraw/zinc/17/37/20/211173720.db2.gz WTEHMPUGVAOZBF-FYYLOGMGSA-N 1 0 398.510 4.913 1 0 GJAFRO CN1CC[NH+]([C@@H]2c3ccccc3C[C@@H]2Cc2ccc(Cl)cc2Cl)CC1 ZINC000082151854 211163465 /nfs/dbraw/zinc/16/34/65/211163465.db2.gz PXCTTXCLRZRPBU-UTKZUKDTSA-N 1 0 375.343 4.697 1 0 GJAFRO CC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CC[N@@H+]1CC1CC1 ZINC000071318806 211045366 /nfs/dbraw/zinc/04/53/66/211045366.db2.gz JBJLFOBTINKHCK-XTQVGHSUSA-N 1 0 395.572 4.723 1 0 GJAFRO O=C1NC[C@@H](c2ccccc2)C12CC[NH+](C1(C3CCCC3)CCCCC1)CC2 ZINC000038147583 210753146 /nfs/dbraw/zinc/75/31/46/210753146.db2.gz SPHYUJYQSVBJNQ-QFIPXVFZSA-N 1 0 380.576 4.875 1 0 GJAFRO COc1ccc(-c2ccccc2C[NH+]2CCN(c3ccccc3OC)CC2)cc1 ZINC000096903298 536897285 /nfs/dbraw/zinc/89/72/85/536897285.db2.gz UFWZVSCOJZMSIH-UHFFFAOYSA-N 1 0 388.511 4.693 1 0 GJAFRO C[NH+]1CCC(c2coc3ccc(NC(=O)c4c(F)cccc4Cl)nc32)CC1 ZINC000013588433 210071354 /nfs/dbraw/zinc/07/13/54/210071354.db2.gz SLHURYLZMBDSBK-UHFFFAOYSA-N 1 0 387.842 4.682 1 0 GJAFRO C[NH2+]C[C@H](C)CCCCCC(=O)C=C([O-])c1ccc2cc(O)c(OC)cc2c1 ZINC000085630789 291140742 /nfs/dbraw/zinc/14/07/42/291140742.db2.gz OSIGZFANFJEVKB-MRXNPFEDSA-N 1 0 385.504 4.502 1 0 biogenic,in-vitro GJAFRO Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000006818475 204212275 /nfs/dbraw/zinc/21/22/75/204212275.db2.gz LOQNUBSFUPCIAL-UHFFFAOYSA-N 1 0 391.490 4.524 1 0 GJAFRO O=c1[nH]c([C@H]2CCC[C@@H]([N@H+]3CC=C(c4ccccc4)CC3)C2)nc2ccccc21 ZINC000028954652 204884133 /nfs/dbraw/zinc/88/41/33/204884133.db2.gz FSTPASBRYMQDSX-LEWJYISDSA-N 1 0 385.511 4.739 1 0 GJAFRO COc1ccc(-c2cc3nc(-c4ccccc4)ccc3c(NCCC[NH3+])n2)cc1 ZINC000040403537 205064157 /nfs/dbraw/zinc/06/41/57/205064157.db2.gz DYLGUOXCGZZUSG-UHFFFAOYSA-N 1 0 384.483 4.733 1 0 GJAFRO COc1ccc(Oc2c(OC)cc(N[C@@H](C)CCC[NH3+])c3ncccc32)cc1 ZINC000040464972 205064983 /nfs/dbraw/zinc/06/49/83/205064983.db2.gz FPOJIMUQPLXLOD-HNNXBMFYSA-N 1 0 381.476 4.584 1 0 GJAFRO Clc1ccc(Cl)c2[nH]c(C[NH2+]CCCNc3nc4ccccc4[nH]3)cc21 ZINC000045167608 205093387 /nfs/dbraw/zinc/09/33/87/205093387.db2.gz BTZSEDIFQYYQQP-UHFFFAOYSA-N 1 0 388.302 4.943 1 0 GJAFRO CC[NH+](CC)C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000045391431 205095593 /nfs/dbraw/zinc/09/55/93/205095593.db2.gz UBNCYTVRBKDHDU-CYBMUJFWSA-N 1 0 380.332 4.648 1 0 GJAFRO O=C(NCC1CC[NH2+]CC1)c1c(F)cccc1-c1cc(Cl)ccc1Cl ZINC000049035537 205124713 /nfs/dbraw/zinc/12/47/13/205124713.db2.gz NAKZMBCUNDKEPL-UHFFFAOYSA-N 1 0 381.278 4.529 1 0 GJAFRO FC(F)(F)c1ccnn1C[C@]12C[C@@]1(c1ccc(Cl)c(Cl)c1)CC[NH2+]C2 ZINC000072116446 205305282 /nfs/dbraw/zinc/30/52/82/205305282.db2.gz LWFZPUPJSMFIKP-HZPDHXFCSA-N 1 0 390.236 4.530 1 0 GJAFRO Fc1cccc(CN2C[C@@H]3[NH2+][C@H](C2)[C@@H]3c2ccc(-c3cccc(F)c3)cc2)c1 ZINC000100101445 205604590 /nfs/dbraw/zinc/60/45/90/205604590.db2.gz ODPMAAAYGJPTFP-UBRQYEGLSA-N 1 0 376.450 4.572 1 0 GJAFRO Cc1cc(C)c2ccc(=O)n(CC[NH+](C3CCCCC3)C3CCCCC3)c2n1 ZINC000169336346 211636179 /nfs/dbraw/zinc/63/61/79/211636179.db2.gz JHGWMHKFPNWBKN-UHFFFAOYSA-N 1 0 381.564 4.981 1 0 GJAFRO C[C@H](CO)[NH2+]CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000028821652 210535141 /nfs/dbraw/zinc/53/51/41/210535141.db2.gz GCNZQXAUOWLVTI-CYBMUJFWSA-N 1 0 382.451 4.669 1 0 GJAFRO CSc1ccc(Nc2nc3ccccc3c(NCCC[NH+]3CCCC3)n2)cc1 ZINC000028772222 210534557 /nfs/dbraw/zinc/53/45/57/210534557.db2.gz GVNHJKGFZFRMKY-UHFFFAOYSA-N 1 0 393.560 4.993 1 0 GJAFRO C[NH+]1CCN(c2cccc(-c3c(-c4ccc(F)cc4)nc4ccccn43)c2)CC1 ZINC000096927582 136187793 /nfs/dbraw/zinc/18/77/93/136187793.db2.gz QHIXKXWTPNWSEV-UHFFFAOYSA-N 1 0 386.474 4.559 1 0 GJAFRO CC(=O)C[C@H]1c2cc(Cl)ccc2[NH+]=C(n2ccnc2)N1c1ccc(F)cc1 ZINC000103176616 136190772 /nfs/dbraw/zinc/19/07/72/136190772.db2.gz UGDZBAPTZPIENE-IBGZPJMESA-N 1 0 382.826 4.752 1 0 GJAFRO COc1cc(C)c2c(n1)c(N[C@H](C)CCC[NH3+])cc(OC)c2-c1ccccc1 ZINC000066102758 222137398 /nfs/dbraw/zinc/13/73/98/222137398.db2.gz YIFJHAICZLFTFM-MRXNPFEDSA-N 1 0 379.504 4.767 1 0 GJAFRO CSc1nc(-c2ccnc(NC[C@@H]3CCCO3)c2)c(-c2ccc(F)cc2)[nH]1 ZINC000040935456 581098376 /nfs/dbraw/zinc/09/83/76/581098376.db2.gz FTURNLLJKXQXEL-INIZCTEOSA-N 1 0 384.480 4.591 1 0 GJAFRO CC(C)(C)c1ccc(CNC(=O)[C@H]2Cc3c4ccccc4sc3C[NH2+]2)cc1 ZINC000013833826 210094056 /nfs/dbraw/zinc/09/40/56/210094056.db2.gz MMXGWYCPTJFKFP-LJQANCHMSA-N 1 0 378.541 4.530 1 0 GJAFRO Cc1c(-c2cccc(Cl)c2)[nH]c(=O)n1C1CC[NH+](Cc2ccccc2)CC1 ZINC000013799200 210092630 /nfs/dbraw/zinc/09/26/30/210092630.db2.gz UUTGTTDZMUFZGA-UHFFFAOYSA-N 1 0 381.907 4.642 1 0 GJAFRO C[NH+](C)CC[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 ZINC000013684633 204504556 /nfs/dbraw/zinc/50/45/56/204504556.db2.gz UNTOQCADJRJIBS-QGZVFWFLSA-N 1 0 384.829 4.782 1 0 GJAFRO CN(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1[NH+]1CCCC1 ZINC000026833491 204850127 /nfs/dbraw/zinc/85/01/27/204850127.db2.gz YARXSQHGGKDVBE-UUWJFWACSA-N 1 0 381.347 4.872 1 0 GJAFRO NC(=[NH2+])c1ccc2[nH]c(-c3cc(Br)cc(Br)c3)cc2c1 ZINC000043066661 205081759 /nfs/dbraw/zinc/08/17/59/205081759.db2.gz PIQVLJLHSIJAKV-UHFFFAOYSA-N 1 0 393.082 4.644 1 0 GJAFRO CN(C)CC[NH2+]Cc1ccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)cc1 ZINC000045231082 205094957 /nfs/dbraw/zinc/09/49/57/205094957.db2.gz KWXINMLJSBORNA-UHFFFAOYSA-N 1 0 388.490 4.687 1 0 GJAFRO C[C@H](Oc1ccccc1Cl)C(=O)N(C[C@H]1CCC[NH2+]1)c1ccc(Cl)cc1 ZINC000040949417 205076161 /nfs/dbraw/zinc/07/61/61/205076161.db2.gz FWAXUBVNPCNDCQ-GOEBONIOSA-N 1 0 393.314 4.546 1 0 GJAFRO C[NH2+]C[C@H]1CC[C@H]2[C@H](c3ccc(O)cc3)Nc3ccc(C(F)(F)F)cc3[C@H]2O1 ZINC000049047330 205126164 /nfs/dbraw/zinc/12/61/64/205126164.db2.gz FAUVTFXYMIODKA-LPWQTFTOSA-N 1 0 392.421 4.634 1 0 GJAFRO O=C1Cc2ccccc2N1C1CC[NH+]([C@@H]2CC[C@H]3CCCc4cccc2c43)CC1 ZINC000096270683 205553722 /nfs/dbraw/zinc/55/37/22/205553722.db2.gz SZKWDIATUVLAAW-NTKDMRAZSA-N 1 0 386.539 4.995 1 0 in-vitro GJAFRO O=C(N[C@H]1CC[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]21)c1cc(Cl)cc(Cl)c1 ZINC000169337762 205828555 /nfs/dbraw/zinc/82/85/55/205828555.db2.gz KMRBABKRORIXAL-YSSFQJQWSA-N 1 0 389.326 4.634 1 0 GJAFRO COc1ccc(-c2cc([C@@H](O)C[C@@H]3CCCC[NH2+]3)c3cccc(C)c3n2)cc1 ZINC000169333887 211636123 /nfs/dbraw/zinc/63/61/23/211636123.db2.gz BLUZCVZELIAGDX-MBSDFSHPSA-N 1 0 376.500 4.784 1 0 GJAFRO O=C(N[C@H]1CC[C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]21)c1ccc(Cl)cc1Cl ZINC000169349587 211637183 /nfs/dbraw/zinc/63/71/83/211637183.db2.gz IPDDIRKMHXLCKE-BPAFIMBUSA-N 1 0 389.326 4.634 1 0 GJAFRO CC[NH2+]Cc1cncc(-c2ccc3[nH]nc(-c4nc5cc(C)ccc5[nH]4)c3c2)c1C ZINC000072176958 211081713 /nfs/dbraw/zinc/08/17/13/211081713.db2.gz VLCFHUZWKUYYTB-UHFFFAOYSA-N 1 0 396.498 4.895 1 0 GJAFRO O=C(N[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)[NH2+]C1)c1ccc(F)cc1 ZINC000026397426 210496657 /nfs/dbraw/zinc/49/66/57/210496657.db2.gz KKAXWZXIYUIQCI-GOTSBHOMSA-N 1 0 388.486 4.508 1 0 GJAFRO COc1ccccc1-c1ccccc1C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000096910030 136187873 /nfs/dbraw/zinc/18/78/73/136187873.db2.gz IBLPNRSWLGBKOD-UHFFFAOYSA-N 1 0 388.511 4.693 1 0 GJAFRO CC(C)n1cc2c3c1cccc3[C@@H]1C[C@H](C(=O)NC3CCCCC3)C[N@H+](C)[C@H]1C2 ZINC000000596912 560178358 /nfs/dbraw/zinc/17/83/58/560178358.db2.gz KEMOOQHMCGCZKH-HARLFGEKSA-N 1 0 393.575 4.631 1 0 in-vitro GJAFRO [NH3+]Cc1cccc(C2CCN(C(=O)c3cn(CC4CC4)c4ccccc34)CC2)c1 ZINC000028470469 581096607 /nfs/dbraw/zinc/09/66/07/581096607.db2.gz DUQNWFHMCCTXDR-UHFFFAOYSA-N 1 0 387.527 4.530 1 0 GJAFRO CN1Cc2cccc(F)c2C2(CC[NH+](C3CCC(C(C)(C)C)CC3)CC2)C1=O ZINC000014977289 210138851 /nfs/dbraw/zinc/13/88/51/210138851.db2.gz SJHRVXNEHRFKJR-UHFFFAOYSA-N 1 0 386.555 4.736 1 0 GJAFRO Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccccc3)ccc2[nH+]1 ZINC000013835517 210093356 /nfs/dbraw/zinc/09/33/56/210093356.db2.gz OKDOCDUEZGMGQH-UHFFFAOYSA-N 1 0 383.451 4.957 1 0 GJAFRO C[C@H]1C[N@@H+]([C@@H]2CCC[C@@](O)(c3ccccc3)C2)CC[C@@]1(C)c1cccc(O)c1 ZINC000013779632 210089856 /nfs/dbraw/zinc/08/98/56/210089856.db2.gz JQHYOROXOLVDNO-MCWSDJLFSA-N 1 0 379.544 4.822 1 0 GJAFRO C[C@H](C[N@@H+]1CC[C@@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C)OCc1ccccc1 ZINC000013475614 210063144 /nfs/dbraw/zinc/06/31/44/210063144.db2.gz UDESXJATSXUHTE-MQVPCNEGSA-N 1 0 379.544 4.912 1 0 GJAFRO CCCCC[C@H]1C[C@H](C[NH2+]C)[C@]2(C[C@@H]3[C@H]2[C@@H](O)C[C@]2(C)CCC[C@@]3(O)C2)C1 ZINC000085547605 291140783 /nfs/dbraw/zinc/14/07/83/291140783.db2.gz JQSWXBHMCRTKRJ-RWQFOSOUSA-N 1 0 377.613 4.511 1 0 biogenic,in-vitro GJAFRO COc1ccc2c(c1)CN1C(=[NH+]2)CS[C@H]1c1cccc(Br)c1 ZINC000006019820 204161381 /nfs/dbraw/zinc/16/13/81/204161381.db2.gz BUBZFAHSDONJHM-KRWDZBQOSA-N 1 0 375.291 4.749 1 0 GJAFRO CC[N@H+](CCCCC[C@@H](C)F)CCCCc1ccc(NS(C)(=O)=O)cc1 ZINC000034034900 204968989 /nfs/dbraw/zinc/96/89/89/204968989.db2.gz RSJCIZBBOMQVMZ-GOSISDBHSA-N 1 0 386.577 4.621 1 0 GJAFRO Fc1cc(Cl)ccc1CN1CCC[N@@H+](C2C3CC4CC(C3)CC2C4)CC1 ZINC000040407934 205066192 /nfs/dbraw/zinc/06/61/92/205066192.db2.gz ABQUUDCBIQXIGV-UHFFFAOYSA-N 1 0 376.947 4.812 1 0 GJAFRO Nc1c2cc(C(=O)Nc3ccc(Br)cc3)ccc2[nH+]c2c1CCCC2 ZINC000045187900 205092249 /nfs/dbraw/zinc/09/22/49/205092249.db2.gz XAVMUXFMXMILFI-UHFFFAOYSA-N 1 0 396.288 4.711 1 0 GJAFRO CN1CC[NH+](Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)CC1 ZINC000045230756 205094561 /nfs/dbraw/zinc/09/45/61/205094561.db2.gz DLJXWZFZWKSERJ-UHFFFAOYSA-N 1 0 382.511 4.644 1 0 GJAFRO CCCCC[N@@H+]1CCc2cc(OC)c(OC)c3c2[C@H]1Cc1cc2c(cc1-3)OCO2 ZINC000072118645 205304509 /nfs/dbraw/zinc/30/45/09/205304509.db2.gz QOTGAHJALZMGCE-GOSISDBHSA-N 1 0 395.499 4.745 1 0 GJAFRO CC1(C)C[N@H+](Cc2ccc(Oc3ccc(C(N)=O)cn3)cc2)[C@H]1c1ccccc1 ZINC000073165480 205355070 /nfs/dbraw/zinc/35/50/70/205355070.db2.gz SANDEZFLUQQASO-QFIPXVFZSA-N 1 0 387.483 4.556 1 0 GJAFRO CCCCC/C=C\C/C=C\CCCCCCCCOC[C@H]1[NH2+]C[C@H](O)[C@@H]1O ZINC000073199967 205356314 /nfs/dbraw/zinc/35/63/14/205356314.db2.gz VKVVHRBNOWCYKS-NQMSIULKSA-N 1 0 381.601 4.510 1 0 GJAFRO O[C@@H](C[C@H]1CCCC[NH2+]1)c1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc21 ZINC000169333989 205827449 /nfs/dbraw/zinc/82/74/49/205827449.db2.gz MUNQDNFGCHSYMB-ABAIWWIYSA-N 1 0 392.343 4.838 1 0 GJAFRO Cc1ccc2c(c1)c1c(n2CCCOc2cccc(Br)c2)CC[NH2+]C1 ZINC000169350515 205830226 /nfs/dbraw/zinc/83/02/26/205830226.db2.gz BOSDULINXHCBFT-UHFFFAOYSA-N 1 0 399.332 4.827 1 0 GJAFRO CCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc2[nH+]c(N)nc(N)c2c1C ZINC000169344375 211637671 /nfs/dbraw/zinc/63/76/71/211637671.db2.gz XYVBYUAJUGOINA-UHFFFAOYSA-N 1 0 390.318 4.826 1 0 GJAFRO COc1ccccc1-c1cn2c(n1)nc(C)c(C[NH3+])c2-c1ccc(Cl)c(F)c1 ZINC000038268155 210754080 /nfs/dbraw/zinc/75/40/80/210754080.db2.gz LMLCTSYWNQYECG-UHFFFAOYSA-N 1 0 396.853 4.632 1 0 GJAFRO Nc1nc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000014948344 210131035 /nfs/dbraw/zinc/13/10/35/210131035.db2.gz VGQIDAKPEJSZTO-UHFFFAOYSA-N 1 0 379.678 4.812 1 0 GJAFRO CCCC[NH+]1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1 ZINC000013523796 210064527 /nfs/dbraw/zinc/06/45/27/210064527.db2.gz SXEHINGRRBPCRH-UHFFFAOYSA-N 1 0 394.494 4.934 1 0 GJAFRO COc1cc(OC)c(-c2ccc3c(c2OC)[C@@H](C)[NH2+][C@H](C)C3)c2cccc(O)c12 ZINC000095486321 291142041 /nfs/dbraw/zinc/14/20/41/291142041.db2.gz SWYXAUNAFCABGT-ZIAGYGMSSA-N 1 0 393.483 4.833 1 0 biogenic,in-vitro GJAFRO Cc1nc2ccccc2c2oc(C(=O)NCCC[NH+]3[C@H](C)CCC[C@H]3C)cc21 ZINC000004902843 209541897 /nfs/dbraw/zinc/54/18/97/209541897.db2.gz VUORQSGMKPNLTG-HZPDHXFCSA-N 1 0 379.504 4.672 1 0 GJAFRO COc1ccc(C(=O)c2c(C)n(C[C@H]3CCC[N@H+](C)C3)c3ccccc32)cc1 ZINC000004618014 209502996 /nfs/dbraw/zinc/50/29/96/209502996.db2.gz PVJLVAPEVZVRTI-SFHVURJKSA-N 1 0 376.500 4.531 1 0 GJAFRO CC(=O)Nc1ccc2c(CCC3CC[NH+](Cc4ccccc4)CC3)noc2c1 ZINC000000606711 209250211 /nfs/dbraw/zinc/25/02/11/209250211.db2.gz OEDAMXCGASJANJ-UHFFFAOYSA-N 1 0 377.488 4.631 1 0 GJAFRO Cc1nc2c(nc(-c3ccccc3)n2[C@H](C)C[NH+](C)C)c(NC2CCCCC2)n1 ZINC000007991844 204258194 /nfs/dbraw/zinc/25/81/94/204258194.db2.gz KZEZQZSQGYFMPX-MRXNPFEDSA-N 1 0 392.551 4.669 1 0 GJAFRO O=C(Nc1ccc(O[C@@H]2CC[N@H+](Cc3ccccc3)C2)c(Cl)c1)c1ccco1 ZINC000045191887 205092159 /nfs/dbraw/zinc/09/21/59/205092159.db2.gz AHAVAJDJFWWXGG-GOSISDBHSA-N 1 0 396.874 4.839 1 0 GJAFRO Oc1ccc([C@@H]2C[NH2+]CCc3c(Cl)c(OCc4ccccc4)c(O)cc32)cc1 ZINC000045169129 205093325 /nfs/dbraw/zinc/09/33/25/205093325.db2.gz KKWYOSMIDOVAFA-FQEVSTJZSA-N 1 0 395.886 4.608 1 0 GJAFRO Oc1ccc(-c2cnc3nc(N4CCC([NH+]5CCCCC5)CC4)sc3c2)cc1 ZINC000045319588 205094833 /nfs/dbraw/zinc/09/48/33/205094833.db2.gz PSVXRLREKMJAQO-UHFFFAOYSA-N 1 0 394.544 4.519 1 0 GJAFRO O=C(NCC1CC[NH2+]CC1)c1c(F)c(Cl)ccc1-c1cccc(Cl)c1 ZINC000049046689 205125684 /nfs/dbraw/zinc/12/56/84/205125684.db2.gz VELIJGQBWPYGRO-UHFFFAOYSA-N 1 0 381.278 4.529 1 0 GJAFRO CCCCCOc1c(OC)ccc2cc3[n+](cc21)CCc1cc2c(cc1-3)OCO2 ZINC000084633639 211173205 /nfs/dbraw/zinc/17/32/05/211173205.db2.gz QPJKBABGLJDUQY-UHFFFAOYSA-N 1 0 392.475 4.657 1 0 GJAFRO CC[NH+](CC)CCC[C@H](C)NC(=O)c1cnc2c(ccn2C2CCCCC2)c1 ZINC000072323643 211089899 /nfs/dbraw/zinc/08/98/99/211089899.db2.gz KLYIAEUISJCVKD-SFHVURJKSA-N 1 0 384.568 4.782 2 0 GJAFRO C[NH+](C)C[C@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(N)cc4)cc3)ccc2C1 ZINC000072114109 211070134 /nfs/dbraw/zinc/07/01/34/211070134.db2.gz DKSLUCIERLZSIQ-SFHVURJKSA-N 1 0 399.538 4.855 1 0 GJAFRO CC[NH+](CC)C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000072105466 222205286 /nfs/dbraw/zinc/20/52/86/222205286.db2.gz RZUQUXRCHDROEO-DIPHUWLNSA-N 1 0 375.597 4.671 1 0 GJAFRO CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CC[N@H+](C)C[C@H]2C)cc1 ZINC000013862295 210096125 /nfs/dbraw/zinc/09/61/25/210096125.db2.gz JWKRKSZDOLYLPR-AUSIDOKSSA-N 1 0 379.548 4.647 1 0 GJAFRO Fc1ccc(C[NH+]2CCC(COc3c(F)c(F)c(F)c(F)c3F)CC2)cc1 ZINC000013605817 210072589 /nfs/dbraw/zinc/07/25/89/210072589.db2.gz ATOHVNNYVAHAOM-UHFFFAOYSA-N 1 0 389.339 4.812 1 0 GJAFRO CCN1C=[N+](CC)[C@H](c2ccc(O)cc2Cl)[C@@H]1c1ccc(O)cc1Cl ZINC000013559442 210066872 /nfs/dbraw/zinc/06/68/72/210066872.db2.gz FZBUSQBPUCOUKG-KDURUIRLSA-O 1 0 380.295 4.583 1 0 GJAFRO O[C@@H]1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)[NH+]2CCC1CC2 ZINC000028826453 204881556 /nfs/dbraw/zinc/88/15/56/204881556.db2.gz KXKPQIMDGXZTDO-UWYGHVLSSA-N 1 0 378.903 4.770 1 0 GJAFRO CCC[NH+]1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 ZINC000038147842 205036006 /nfs/dbraw/zinc/03/60/06/205036006.db2.gz IDLXPKBYXJMPNU-JOCHJYFZSA-N 1 0 393.506 4.880 1 0 GJAFRO O[C@H]1CCC[N@H+](Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)C1 ZINC000045167253 205092841 /nfs/dbraw/zinc/09/28/41/205092841.db2.gz IMMRMKUWDFLSMP-QFIPXVFZSA-N 1 0 383.495 4.854 1 0 GJAFRO CCC(=O)c1ccc2c(c1)/C(=C\CCN1CC[NH+](C)CC1)c1ccccc1S2 ZINC000040822503 205073060 /nfs/dbraw/zinc/07/30/60/205073060.db2.gz LXFOPGHCHCQORP-UWVJOHFNSA-N 1 0 392.568 4.813 1 0 GJAFRO Cc1cc(NC(=O)NC2CCCCC2)ccc1N1CC[C@@H]([N@H+]2CCC[C@@H]2C)C1 ZINC000059260403 205178875 /nfs/dbraw/zinc/17/88/75/205178875.db2.gz VMHFMQVWQIGSIQ-GHTZIAJQSA-N 1 0 384.568 4.512 1 0 GJAFRO CC(C)NC(=O)[C@@]1(C)CCCC[N@@H+]1Cc1ccc(OCc2ccccc2)cc1 ZINC000061908190 205184513 /nfs/dbraw/zinc/18/45/13/205184513.db2.gz LEYWHNPBRHZSND-XMMPIXPASA-N 1 0 380.532 4.535 3 0 GJAFRO c1coc(-c2nc(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)co2)c1 ZINC000072102390 205303894 /nfs/dbraw/zinc/30/38/94/205303894.db2.gz MTCLKHQTJXJHAF-UHFFFAOYSA-N 1 0 399.494 4.842 1 0 GJAFRO CC[C@@H](CO)[NH+]1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000072175480 205316834 /nfs/dbraw/zinc/31/68/34/205316834.db2.gz ZEQRYUQEPYSVBU-FQEVSTJZSA-N 1 0 382.935 4.502 1 0 GJAFRO CC(C)[NH2+]Cc1c(C(=O)NC2CCCC2)noc1-c1ccc(C(F)(F)F)cc1 ZINC000072177907 205317864 /nfs/dbraw/zinc/31/78/64/205317864.db2.gz GDDWVOYBSSUOSE-UHFFFAOYSA-N 1 0 395.425 4.531 1 0 GJAFRO CC(C)C[N@@H+]1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1cccc(O)c13 ZINC000073199630 205356260 /nfs/dbraw/zinc/35/62/60/205356260.db2.gz ACCWAOKNDZJAQS-WBWMCNGVSA-N 1 0 398.550 4.880 1 0 GJAFRO O=c1[nH]c([C@H]2CC[C@@H]([N@H+]3CC=C(c4ccccc4)CC3)CC2)nc2ccccc21 ZINC000100072927 205603666 /nfs/dbraw/zinc/60/36/66/205603666.db2.gz COEAISAKKLHJPC-MEMLXQNLSA-N 1 0 385.511 4.739 1 0 GJAFRO O=C(c1ccc(F)cc1)N1C[C@@H]2[NH2+][C@H](C1)[C@@H]2c1ccc(/C=C/c2ccccc2)cc1 ZINC000100106474 211382713 /nfs/dbraw/zinc/38/27/13/211382713.db2.gz YBMAYNUYCALJHZ-SOTXCSMQSA-N 1 0 398.481 4.576 1 0 GJAFRO Cc1cc(N2CC[C@H]([N@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(Cl)cc1 ZINC000096929246 211352684 /nfs/dbraw/zinc/35/26/84/211352684.db2.gz GFWQWDHTPPZUNH-UWJYYQICSA-N 1 0 397.950 4.964 1 0 GJAFRO C[NH+](C)CCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000096907878 211351136 /nfs/dbraw/zinc/35/11/36/211351136.db2.gz MJZSDTNGDZRDHV-UHFFFAOYSA-N 1 0 395.978 4.683 1 0 GJAFRO O=C(Cc1csc2ccc(Cl)cc12)N1CCCC[C@H]1C[NH+]1CCCCC1 ZINC000029043355 210540544 /nfs/dbraw/zinc/54/05/44/210540544.db2.gz KNVKOTLDJLYIQK-SFHVURJKSA-N 1 0 390.980 4.964 1 0 GJAFRO C[NH+](C)[C@H]1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc2)C1 ZINC000028117529 210521931 /nfs/dbraw/zinc/52/19/31/210521931.db2.gz PBFAAFXCIXVYJS-VWLOTQADSA-N 1 0 399.538 4.675 1 0 GJAFRO C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2ccccc2C(F)(F)F)C1C(=O)OCC ZINC000019597062 210274194 /nfs/dbraw/zinc/27/41/94/210274194.db2.gz YECRXQZPHHSYTL-PQMNFKMDSA-N 1 0 397.393 4.907 1 0 GJAFRO O[C@H](c1ccccc1)[C@H](c1ccccc1)[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000169334367 136197091 /nfs/dbraw/zinc/19/70/91/136197091.db2.gz DXCJVDYXSFRAPR-BJKOFHAPSA-N 1 0 392.930 4.937 1 0 GJAFRO O[C@@H](c1ccccc1)[C@@H](c1ccccc1)[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000169334361 136197211 /nfs/dbraw/zinc/19/72/11/136197211.db2.gz DXCJVDYXSFRAPR-RPWUZVMVSA-N 1 0 392.930 4.937 1 0 GJAFRO O=c1[nH]c(C2=C[C@H]([N@H+]3CC=C(c4ccccc4)CC3)CCC2)nc2ccccc21 ZINC000028954647 581101247 /nfs/dbraw/zinc/10/12/47/581101247.db2.gz OOOJBZDZBMLXDD-OAQYLSRUSA-N 1 0 383.495 4.648 1 0 GJAFRO CO[C@@H](c1ccc(F)cc1)C1CC[NH+](CCCOc2ccc(F)cc2)CC1 ZINC000013906019 210095042 /nfs/dbraw/zinc/09/50/42/210095042.db2.gz AFQBXLFNKPLFPM-QFIPXVFZSA-N 1 0 375.459 4.833 1 0 GJAFRO COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3c[nH+]c(C)n32)c1OC ZINC000013441506 210061792 /nfs/dbraw/zinc/06/17/92/210061792.db2.gz CFFRHGGTSWYEOG-UHFFFAOYSA-N 1 0 382.851 4.914 1 0 GJAFRO COc1cccc([C@@H]2[NH2+]CCc3c4cc(OCc5ccccc5)ccc4[nH]c32)c1 ZINC000003735579 204019599 /nfs/dbraw/zinc/01/95/99/204019599.db2.gz TVHZNBUGLKHPEN-DEOSSOPVSA-N 1 0 384.479 4.991 1 0 GJAFRO CCCn1c(=O)ccc2c1CCC[C@H]2[NH2+]CCc1ccc(Cl)c(Cl)c1 ZINC000013743279 204512168 /nfs/dbraw/zinc/51/21/68/204512168.db2.gz KDDRREHYUIWXQV-GOSISDBHSA-N 1 0 379.331 4.775 1 0 GJAFRO COc1ccc(/C=C/C(=O)N[C@H](CC[NH+](C)C)c2ccc3ccccc3c2)cc1 ZINC000028654076 204878760 /nfs/dbraw/zinc/87/87/60/204878760.db2.gz MGUGUFMRWFUTDZ-USXRGHEGSA-N 1 0 388.511 4.671 1 0 GJAFRO CCCc1cc(N)c2cc(NC(=O)Cc3ccc(C(F)(F)F)cc3)ccc2[nH+]1 ZINC000036351743 205012913 /nfs/dbraw/zinc/01/29/13/205012913.db2.gz IDFBMMGOBKDDRJ-UHFFFAOYSA-N 1 0 387.405 4.970 1 0 GJAFRO Oc1ccc([C@H]2C[NH2+]CCc3c(Cl)c(OCc4ccccc4)c(O)cc32)cc1 ZINC000045169126 205092451 /nfs/dbraw/zinc/09/24/51/205092451.db2.gz KKWYOSMIDOVAFA-HXUWFJFHSA-N 1 0 395.886 4.608 1 0 GJAFRO [NH3+]C[C@H]1CCCN1Cc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1 ZINC000045167196 205093023 /nfs/dbraw/zinc/09/30/23/205093023.db2.gz WNMQBALMSCQORM-GOSISDBHSA-N 1 0 388.540 4.882 1 0 GJAFRO CCCC[NH2+]C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000045392460 205097716 /nfs/dbraw/zinc/09/77/16/205097716.db2.gz FNAWEZUMHMJQKN-CYBMUJFWSA-N 1 0 380.332 4.696 1 0 GJAFRO On1nc(Cc2ccc3ccccc3c2)c(C2CC[NH2+]CC2)c1-c1ccccc1 ZINC000049089372 205125182 /nfs/dbraw/zinc/12/51/82/205125182.db2.gz AFZNXCWGLJTTOK-UHFFFAOYSA-N 1 0 383.495 4.998 1 0 GJAFRO [NH3+][C@@H](Cc1ccc(F)cc1)c1csc(Nc2ccc(C(F)(F)F)cn2)n1 ZINC000061930361 205184888 /nfs/dbraw/zinc/18/48/88/205184888.db2.gz AMJURJHHSHMXSR-ZDUSSCGKSA-N 1 0 382.386 4.682 3 0 GJAFRO Cc1ccc([C@@]2(O)c3cc(Cl)ccc3N=C(C)N2CC[NH+]2CCCCC2)cc1 ZINC000072122725 205306340 /nfs/dbraw/zinc/30/63/40/205306340.db2.gz BAKRJLKWGGXQFY-HSZRJFAPSA-N 1 0 397.950 4.693 1 0 GJAFRO COc1ccc(C(SC[C@H]([NH3+])C(C)=O)(c2ccccc2)c2ccccc2)cc1 ZINC000082149217 205388855 /nfs/dbraw/zinc/38/88/55/205388855.db2.gz SBNALJUBCMIKIB-QHCPKHFHSA-N 1 0 391.536 4.637 1 0 GJAFRO C=C1[NH2+]C(=C)C(C(=O)OCC)[C@@H](c2cccc(Cl)c2Cl)C1C(=O)OC ZINC000100369812 211387133 /nfs/dbraw/zinc/38/71/33/211387133.db2.gz KGTDEFNGEJUMEB-XOAFGZPJSA-N 1 0 384.259 4.805 3 0 investigational GJAFRO O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccc(Cl)cc1 ZINC000095577305 211278969 /nfs/dbraw/zinc/27/89/69/211278969.db2.gz IUCWYUFBZTVDKZ-UHFFFAOYSA-N 1 0 386.710 4.948 1 0 GJAFRO O=C(N[C@H](c1ccc2ccccc2c1)C1CC[NH2+]CC1)c1ccc2cnccc2c1 ZINC000072179043 211081473 /nfs/dbraw/zinc/08/14/73/211081473.db2.gz FSLOKKWSEZAAGP-VWLOTQADSA-N 1 0 395.506 4.859 1 0 GJAFRO CC[C@@H](c1ccccc1)N(CCCC[NH3+])C(=O)CCc1c[nH]c2ccccc12 ZINC000028825872 210534360 /nfs/dbraw/zinc/53/43/60/210534360.db2.gz NXWKTCFEKAVPRU-QHCPKHFHSA-N 1 0 377.532 4.819 1 0 GJAFRO COc1ccc(-c2cc([C@@H](O)[C@@H]3CCCC[NH2+]3)c3cc(C)cc(C)c3n2)cc1 ZINC000027523663 210513124 /nfs/dbraw/zinc/51/31/24/210513124.db2.gz XDZNNUSPNIMQNU-XUZZJYLKSA-N 1 0 376.500 4.703 1 0 GJAFRO O=C(N[C@@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)[NH2+]C1)c1ccc(F)cc1 ZINC000026397422 210496774 /nfs/dbraw/zinc/49/67/74/210496774.db2.gz KKAXWZXIYUIQCI-PKTZIBPZSA-N 1 0 388.486 4.508 1 0 GJAFRO Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCC[N@H+](Cc3cccc(O)c3)C2)n1 ZINC000020449820 210335296 /nfs/dbraw/zinc/33/52/96/210335296.db2.gz XVUPODKZAUUDJV-LJQANCHMSA-N 1 0 377.463 4.676 1 0 GJAFRO O=C(Nc1ccc(N2CC[NH2+]CC2)cc1)c1ccc(-c2ccc(Cl)cc2)s1 ZINC000084586647 136175038 /nfs/dbraw/zinc/17/50/38/136175038.db2.gz FEMAFCHAYMYMMA-UHFFFAOYSA-N 1 0 397.931 4.730 1 0 GJAFRO CCOc1ccc(-c2nc(C[N@@H+]3CCCC[C@@H]3CCn3cccn3)c(C)o2)cc1 ZINC000012763047 520814430 /nfs/dbraw/zinc/81/44/30/520814430.db2.gz DTEYRIFHHIHDHU-HXUWFJFHSA-N 1 0 394.519 4.690 3 0 GJAFRO CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2ccccc2CC[C@@H]1[NH+](C)C ZINC000013822285 207001687 /nfs/dbraw/zinc/00/16/87/207001687.db2.gz LWGDYNPEVBZCPF-FPOVZHCZSA-N 1 0 391.342 4.612 1 0 GJAFRO Cc1cccc(Cl)c1Nc1nc2cc(NCC[NH+](C)C)ccc2n2cncc12 ZINC000013860333 207002036 /nfs/dbraw/zinc/00/20/36/207002036.db2.gz SVKNMLIWRMWYEZ-UHFFFAOYSA-N 1 0 394.910 4.561 1 0 GJAFRO CC[C@@H](C)[C@H]1C[NH2+]CCN1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000022929212 207264335 /nfs/dbraw/zinc/26/43/35/207264335.db2.gz FUXHOSSLOMXVJP-MLGOLLRUSA-N 1 0 382.392 4.587 3 0 GJAFRO C[C@H]1C[N@H+](CCc2cccs2)CC[C@@H]1N(C(=O)c1ccco1)c1ccccc1 ZINC000026741363 207317979 /nfs/dbraw/zinc/31/79/79/207317979.db2.gz BLTSMIPUZBPCHW-RXVVDRJESA-N 1 0 394.540 4.941 1 0 GJAFRO O=C1NCN(c2ccccc2)C12CC[NH+](C1CCCCCCCCCC1)CC2 ZINC000027899323 207331840 /nfs/dbraw/zinc/33/18/40/207331840.db2.gz WYXUUABTWQUFBQ-UHFFFAOYSA-N 1 0 383.580 4.698 1 0 GJAFRO c1ccc(COc2ccc3c[n+]4c(cc3c2)-c2cc3c(cc2CC4)OCO3)cc1 ZINC000028571704 207345396 /nfs/dbraw/zinc/34/53/96/207345396.db2.gz ZFRXJHRJCCJWRN-UHFFFAOYSA-N 1 0 382.439 4.658 1 0 GJAFRO O=c1[nH]c([C@@H]2CCC[C@@H]([N@H+]3CC=C(c4ccccc4)CC3)C2)nc2ccccc21 ZINC000028954650 207351203 /nfs/dbraw/zinc/35/12/03/207351203.db2.gz FSTPASBRYMQDSX-NHCUHLMSSA-N 1 0 385.511 4.739 1 0 GJAFRO C[N@@H+]1CCC[C@@H]1CCn1c2ccccc2nc1Cc1ccc(Br)cc1 ZINC000029131377 207355532 /nfs/dbraw/zinc/35/55/32/207355532.db2.gz GPZRERIINHYUDV-GOSISDBHSA-N 1 0 398.348 4.874 1 0 GJAFRO CCC[NH+](CCC)[C@H]1COc2c(cccc2C(=O)c2ccc(C(C)=O)cc2)C1 ZINC000029341139 207359926 /nfs/dbraw/zinc/35/99/26/207359926.db2.gz GDCQIEHJIRJTNW-OAQYLSRUSA-N 1 0 379.500 4.546 1 0 GJAFRO C=C1[NH2+]C(=C)C(C(=O)OCC)[C@H](c2cccc(C(F)(F)F)c2)C1C(=O)OC ZINC000029331210 207359966 /nfs/dbraw/zinc/35/99/66/207359966.db2.gz HPYMHLMSHGPKHX-YWJBVVMDSA-N 1 0 383.366 4.517 1 0 GJAFRO C[NH+](C)CCCN1C(=O)CS[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000013781671 221288896 /nfs/dbraw/zinc/28/88/96/221288896.db2.gz ZUQGTPHKMLMERI-FQEVSTJZSA-N 1 0 392.609 4.513 1 0 GJAFRO Oc1ccc([C@H]2C[C@@H]2C[NH+]2CCN(c3ccc(Cl)cc3Cl)CC2)cc1 ZINC000013814483 221290547 /nfs/dbraw/zinc/29/05/47/221290547.db2.gz IUVVVNCAVCDQQI-CRAIPNDOSA-N 1 0 377.315 4.625 1 0 GJAFRO CCOc1cccc([C@]2([NH+]3CCN(c4ccccc4)CC3)[C@@H]3C[C@@H](C)C[C@@H]32)c1 ZINC000101511240 136189809 /nfs/dbraw/zinc/18/98/09/136189809.db2.gz DGKRBMRQJKMPSE-VMSLVEPKSA-N 1 0 376.544 4.779 1 0 GJAFRO O[C@@H](c1ccccc1)[C@H](c1ccccc1)[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000169334364 136197133 /nfs/dbraw/zinc/19/71/33/136197133.db2.gz DXCJVDYXSFRAPR-ZEQRLZLVSA-N 1 0 392.930 4.937 1 0 GJAFRO CC(C)(C)c1cc(I)c2c(c1)C[NH2+]C1(CCCCC1)O2 ZINC000027646243 221656418 /nfs/dbraw/zinc/65/64/18/221656418.db2.gz OEVPCYUKEFEDCY-UHFFFAOYSA-N 1 0 385.289 4.731 1 0 GJAFRO C[C@H]1CCCN(C(=O)Cc2csc3ccc(Cl)cc23)[C@H]1C[NH+]1CCCC1 ZINC000029042994 221689509 /nfs/dbraw/zinc/68/95/09/221689509.db2.gz RTSBDLLACWIQIP-KXBFYZLASA-N 1 0 390.980 4.820 1 0 GJAFRO Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C[NH3+])CN(c1ccccc1)C2=O ZINC000034806308 221806915 /nfs/dbraw/zinc/80/69/15/221806915.db2.gz QOGSEZRHWWWULE-UHFFFAOYSA-N 1 0 398.293 4.983 1 0 GJAFRO C[C@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCC[NH2+]1)c1ccc(Cl)cc1 ZINC000045496015 221962574 /nfs/dbraw/zinc/96/25/74/221962574.db2.gz ZJDUWSIAAZAEMD-WMLDXEAASA-N 1 0 393.314 4.546 1 0 GJAFRO COc1cccc(Cn2c3ccc(C(F)(F)F)cc3nc2[C@@H]([NH3+])C(C)C)c1 ZINC000072117159 222207572 /nfs/dbraw/zinc/20/75/72/222207572.db2.gz QDLXCTAKQVDVAL-SFHVURJKSA-N 1 0 377.410 4.768 1 0 GJAFRO CC[NH2+]Cc1cncc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C ZINC000072176959 222217470 /nfs/dbraw/zinc/21/74/70/222217470.db2.gz AWWXCJOYTYVQJQ-UHFFFAOYSA-N 1 0 382.471 4.586 1 0 GJAFRO FC(F)(F)c1cc(Cl)nc(COCC2(c3ccccc3)CC[NH2+]CC2)c1 ZINC000095591363 222358100 /nfs/dbraw/zinc/35/81/00/222358100.db2.gz YHYTXVOKAVQKLR-UHFFFAOYSA-N 1 0 384.829 4.592 1 0 GJAFRO c1nc2c(cccc2N2CC[NH+]([C@@H]3CC[C@@H](c4c[nH]c5ccccc54)CC3)CC2)[nH]1 ZINC000101181262 222468604 /nfs/dbraw/zinc/46/86/04/222468604.db2.gz MBJMKBASUQRTPR-KDURUIRLSA-N 1 0 399.542 4.893 1 0 GJAFRO Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])CCCc4ccccc4)c3)cc12 ZINC000014957888 581091701 /nfs/dbraw/zinc/09/17/01/581091701.db2.gz KSGOTVTVGWSRAU-NRFANRHFSA-N 1 0 386.499 4.662 1 0 GJAFRO C[C@H]1CC[C@@H]2C[C@@H]3CC[C@H]4[C@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](O)CC[C@]54C)[C@H]3C[N@@H+]2C1 ZINC000085490562 291142488 /nfs/dbraw/zinc/14/24/88/291142488.db2.gz HACRWLXAPKHHLM-YUDUOMCWSA-N 1 0 399.619 4.525 1 0 biogenic,in-vitro GJAFRO Cc1cccc2c1Oc1cc(Cl)ccc1[C@H]2NC(=O)CC[NH+]1CCCCC1 ZINC000001635140 212252219 /nfs/dbraw/zinc/25/22/19/212252219.db2.gz WERRZETVKYYIIY-OAQYLSRUSA-N 1 0 384.907 4.836 1 0 GJAFRO C[NH+](C)CCCN1C(=O)CS[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000013781670 206999345 /nfs/dbraw/zinc/99/93/45/206999345.db2.gz ZUQGTPHKMLMERI-HXUWFJFHSA-N 1 0 392.609 4.513 1 0 GJAFRO Cc1ccc2c(c1)[nH]c(=O)c(-c1cc(C)cc(C)c1)c2OC[C@@H]1CCC[N@@H+](C)C1 ZINC000026641325 207317856 /nfs/dbraw/zinc/31/78/56/207317856.db2.gz BEXKROPOOFFEPG-LJQANCHMSA-N 1 0 390.527 4.841 1 0 GJAFRO CCC[NH+](CCC)[C@@H]1CCc2cc(CCc3ccc(C(N)=O)cc3)ccc2C1 ZINC000027329049 207323991 /nfs/dbraw/zinc/32/39/91/207323991.db2.gz DLERAOZJAKJMFQ-XMMPIXPASA-N 1 0 378.560 4.550 1 0 GJAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(-c3ccc(Cl)s3)cc1)[N@@H+]2C ZINC000028120031 207335206 /nfs/dbraw/zinc/33/52/06/207335206.db2.gz KCLFVYJVMWCHLK-MKSNKDDYSA-N 1 0 375.921 4.808 1 0 GJAFRO Cc1cccc2c(=O)[nH]c(CCC[N@H+]3CC=C(c4ccc(Cl)cc4)CC3)nc12 ZINC000028954789 207350614 /nfs/dbraw/zinc/35/06/14/207350614.db2.gz OPSYTLDVTCEVQR-UHFFFAOYSA-N 1 0 393.918 4.607 1 0 GJAFRO COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4[C@H](C)[C@H]4[C@H](C2)[N@@H+](C)CC[C@@]314 ZINC000029406251 207361723 /nfs/dbraw/zinc/36/17/23/207361723.db2.gz CQDVKAKVXRIKJR-PUCOBUSHSA-N 1 0 386.495 4.542 1 0 GJAFRO C[NH+](C)CC[C@]1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1 ZINC000049016133 207705432 /nfs/dbraw/zinc/70/54/32/207705432.db2.gz SQMRZYILEJFWLA-JOCHJYFZSA-N 1 0 385.939 4.857 1 0 GJAFRO CCOC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)[N@@H+]2Cc1ccc(F)cc1 ZINC000082151290 208083635 /nfs/dbraw/zinc/08/36/35/208083635.db2.gz XDOJNRVPEZOQPG-AFXVXQJMSA-N 1 0 381.491 4.834 1 0 GJAFRO c1[nH]c([C@H]2Cc3c4ccccc4[nH]c3[C@H](C3CCOCC3)[NH2+]2)nc1-c1ccccc1 ZINC000084687821 208095023 /nfs/dbraw/zinc/09/50/23/208095023.db2.gz WTEHMPUGVAOZBF-GGAORHGYSA-N 1 0 398.510 4.913 1 0 GJAFRO COc1ccc(-c2nc3c(c4c2C[C@H](C)OC4)C[N@H+](CCC(C)C)CC3)cc1 ZINC000007991984 221022448 /nfs/dbraw/zinc/02/24/48/221022448.db2.gz WIMYFPKAIHZHDS-KRWDZBQOSA-N 1 0 380.532 4.623 1 0 GJAFRO C[C@H]1CC(C)(C)C[C@@H]1Oc1cccc(-c2nc3cc(F)c(C(N)=[NH2+])cc3[nH]2)c1O ZINC000013444384 221267864 /nfs/dbraw/zinc/26/78/64/221267864.db2.gz QAFICSIYHGIBDO-VOJFVSQTSA-N 1 0 396.466 4.562 1 0 GJAFRO O=c1ccc(-c2ccc(Cl)cc2)cn1[C@@H](C[NH+]1CCCC1)c1ccccc1 ZINC000013436709 221268383 /nfs/dbraw/zinc/26/83/83/221268383.db2.gz SVPZCPQRIOAHRZ-QFIPXVFZSA-N 1 0 378.903 4.854 1 0 GJAFRO C[C@H](C[N@@H+]1CC[C@]2(C)c3ccc(O)cc3C[C@H]1C2(C)C)OCc1ccccc1 ZINC000013475617 221269576 /nfs/dbraw/zinc/26/95/76/221269576.db2.gz UDESXJATSXUHTE-FMNCTDSISA-N 1 0 379.544 4.912 1 0 GJAFRO NC(=O)c1ccc2c(c1)CCCN2c1ccc(C[NH2+]CC2CCCCC2)cc1 ZINC000066251753 136164458 /nfs/dbraw/zinc/16/44/58/136164458.db2.gz RRJOKUJDATUVCA-UHFFFAOYSA-N 1 0 377.532 4.540 1 0 GJAFRO O[C@@H](C[NH2+][C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1)c1ccccc1 ZINC000071317923 222179991 /nfs/dbraw/zinc/17/99/91/222179991.db2.gz RESPJLCKLFXXCY-SDHOMARFSA-N 1 0 387.523 4.689 1 0 GJAFRO c1ccc(C[NH+]2CCC(CCNc3cc4c(nn3)-c3ccccc3C4)CC2)cc1 ZINC000013863625 581091217 /nfs/dbraw/zinc/09/12/17/581091217.db2.gz INIMHDIZIDCHML-UHFFFAOYSA-N 1 0 384.527 4.762 1 0 GJAFRO COCCOc1cc2[nH+]ccc(Nc3cc(O)c(Cl)cc3F)c2cc1OC ZINC000003834194 581096633 /nfs/dbraw/zinc/09/66/33/581096633.db2.gz QGRWLEOULVUBBC-UHFFFAOYSA-N 1 0 392.814 4.510 1 0 GJAFRO CC1(C)O[C@@]2([C@@H]3C[C@H](Cc4ccc(N)nc4)CC4(CCCC4)C3)CC[C@@H]1[C@@H]([NH3+])C2 ZINC000085543205 291140725 /nfs/dbraw/zinc/14/07/25/291140725.db2.gz XVWWINMUFSVYHR-NKGLDRCDSA-N 1 0 397.607 4.858 1 0 biogenic,in-vitro GJAFRO Cc1c(CC[NH+]2CCN(c3cc(C)ccn3)CC2)c2cccc3c2n1[C@@H](C)CC3 ZINC000013740443 206996620 /nfs/dbraw/zinc/99/66/20/206996620.db2.gz YSCAQEMUFUFOJY-IBGZPJMESA-N 1 0 388.559 4.525 1 0 GJAFRO O=C(CCC[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1 ZINC000028646936 207346699 /nfs/dbraw/zinc/34/66/99/207346699.db2.gz YJNQSEKYJSADAF-UHFFFAOYSA-N 1 0 392.330 4.534 1 0 GJAFRO O=c1[nH]c(CCC[NH+]2CCC(c3ccc(F)cc3)CC2)nc2c(Cl)cccc12 ZINC000028954795 207350625 /nfs/dbraw/zinc/35/06/25/207350625.db2.gz NDFQKILREVNCLZ-UHFFFAOYSA-N 1 0 399.897 4.528 1 0 GJAFRO CCC[NH+](CCC)[C@@H]1COc2c(cccc2C(=O)c2ccc(C(C)=O)cc2)C1 ZINC000029341136 207359934 /nfs/dbraw/zinc/35/99/34/207359934.db2.gz GDCQIEHJIRJTNW-NRFANRHFSA-N 1 0 379.500 4.546 1 0 GJAFRO CCn1c(-c2cc(-c3c(F)cccc3Cl)no2)cnc1C1(F)CC[NH2+]CC1 ZINC000040430850 207598973 /nfs/dbraw/zinc/59/89/73/207598973.db2.gz MKXCECHNTLUQPV-UHFFFAOYSA-N 1 0 392.837 4.566 1 0 GJAFRO CC(C)[NH2+]Cc1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1 ZINC000084731371 208098522 /nfs/dbraw/zinc/09/85/22/208098522.db2.gz RUOIAQLQEDKZEW-UHFFFAOYSA-N 1 0 398.503 4.792 1 0 GJAFRO CC(C)CC[N@@H+]1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@H](C)C3 ZINC000007991981 221022184 /nfs/dbraw/zinc/02/21/84/221022184.db2.gz VRSOKMREWFZDNW-GOSISDBHSA-N 1 0 380.532 4.526 1 0 GJAFRO CC(C)CC[N@@H+]1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@@H](C)C3 ZINC000007991982 221022288 /nfs/dbraw/zinc/02/22/88/221022288.db2.gz VRSOKMREWFZDNW-SFHVURJKSA-N 1 0 380.532 4.526 1 0 GJAFRO CCOC(=O)/C=C(\C)c1ccc2c(C)cc(Oc3ccc(C(N)=[NH2+])cc3)nc2c1 ZINC000013535191 221271485 /nfs/dbraw/zinc/27/14/85/221271485.db2.gz KNKTVUFYEBQQAX-WYMLVPIESA-N 1 0 389.455 4.586 1 0 GJAFRO Brc1ccc(Cn2cc[n+](Cc3ccc4ccccc4c3)c2)cc1 ZINC000058502036 222053673 /nfs/dbraw/zinc/05/36/73/222053673.db2.gz VHBBCLOKDXELER-UHFFFAOYSA-N 1 0 378.293 4.788 1 0 GJAFRO Cc1cc(NC(=O)C2C(C)(C)C2(C)C)ccc1N1CC[C@H]([N@H+]2CCC[C@@H]2C)C1 ZINC000059262432 222055477 /nfs/dbraw/zinc/05/54/77/222055477.db2.gz WXTBOKJYHOLEFC-HKUYNNGSSA-N 1 0 383.580 4.679 1 0 GJAFRO Clc1ccc(N2CCC([NH+]3CCCC3)CC2)cc1-c1nc2ccccc2[nH]1 ZINC000068250847 222170421 /nfs/dbraw/zinc/17/04/21/222170421.db2.gz QFIPIZSYYZDIAP-UHFFFAOYSA-N 1 0 380.923 4.948 1 0 GJAFRO CC(C)[NH2+]Cc1c(C(=O)N[C@@H](C)C(C)C)noc1-c1ccc(C(F)(F)F)cc1 ZINC000072177906 222216568 /nfs/dbraw/zinc/21/65/68/222216568.db2.gz JTRMDEAPHOUQLT-ZDUSSCGKSA-N 1 0 397.441 4.633 1 0 GJAFRO CCCC[NH+](CCCC)C[C@H](O)c1cc(OC)c2cc(OC)c(Cl)cc2n1 ZINC000169337629 222536171 /nfs/dbraw/zinc/53/61/71/222536171.db2.gz BQUJFTPLVCWWIF-IBGZPJMESA-N 1 0 394.943 4.841 1 0 GJAFRO COc1ccc(Cc2nc3cc(C(F)(F)F)ccc3n2CCC[NH+](C)C)cc1 ZINC000001656589 212252473 /nfs/dbraw/zinc/25/24/73/212252473.db2.gz YLEBLYRTFAZEDM-UHFFFAOYSA-N 1 0 391.437 4.606 1 0 GJAFRO Cc1ccc2c(c1)[nH]c(=O)c(-c1cc(C)cc(C)c1)c2OC[C@H]1CCC[N@@H+](C)C1 ZINC000026641332 207318319 /nfs/dbraw/zinc/31/83/19/207318319.db2.gz BEXKROPOOFFEPG-IBGZPJMESA-N 1 0 390.527 4.841 1 0 GJAFRO O=C1Nc2ccccc2[C@H](c2ccccc2)N1C1CC[NH+](Cc2ccccn2)CC1 ZINC000028569242 207344923 /nfs/dbraw/zinc/34/49/23/207344923.db2.gz GUPAQFCUNHRGSI-DEOSSOPVSA-N 1 0 398.510 4.683 1 0 GJAFRO COc1ccccc1N1CC[NH+](Cc2cccn2-c2cccc3ccccc32)CC1 ZINC000028118384 207335346 /nfs/dbraw/zinc/33/53/46/207335346.db2.gz UEGZKGRTGHXQFF-UHFFFAOYSA-N 1 0 397.522 4.961 1 0 GJAFRO O[C@H]1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)[NH+]2CCC1CC2 ZINC000028826452 207349009 /nfs/dbraw/zinc/34/90/09/207349009.db2.gz KXKPQIMDGXZTDO-ZWULCIMOSA-N 1 0 378.903 4.770 1 0 GJAFRO COc1ccc2c(c1)[C@@H](CCC[N@@H+]1CCc3cc(OC)c(OC)cc3C1)CCC2 ZINC000029059868 207355704 /nfs/dbraw/zinc/35/57/04/207355704.db2.gz CRXITWCKFZMSFG-GOSISDBHSA-N 1 0 395.543 4.971 1 0 GJAFRO O=C(Nc1ccc(OCCC[NH+]2CCCCC2)cc1)Nc1ccc(F)cc1F ZINC000096270457 208300484 /nfs/dbraw/zinc/30/04/84/208300484.db2.gz YOHPTBKDVIHOCX-UHFFFAOYSA-N 1 0 389.446 4.864 1 0 GJAFRO CC(C)[N@H+](C)Cc1ccc(COC(=O)[C@@](O)(c2ccccc2)C2CCCCC2)o1 ZINC000013602063 221276451 /nfs/dbraw/zinc/27/64/51/221276451.db2.gz ADMOZAVVFFQCDE-XMMPIXPASA-N 1 0 399.531 4.631 1 0 GJAFRO Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H]([NH3+])c3ccccc32)cc1 ZINC000013758006 221287767 /nfs/dbraw/zinc/28/77/67/221287767.db2.gz RXXUUOXLWJGPNY-QFIPXVFZSA-N 1 0 399.494 4.688 1 0 GJAFRO O=C(N[C@H]1C2CC[NH+](CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000013744554 221287220 /nfs/dbraw/zinc/28/72/20/221287220.db2.gz FZJKKJISIIXCAF-UIOOFZCWSA-N 1 0 396.534 4.711 1 0 GJAFRO Cc1c(CC[NH+]2CCN(c3cc(C)ccn3)CC2)c2cccc3c2n1[C@H](C)CC3 ZINC000013740442 221287405 /nfs/dbraw/zinc/28/74/05/221287405.db2.gz YSCAQEMUFUFOJY-LJQANCHMSA-N 1 0 388.559 4.525 1 0 GJAFRO O=C1[C@H](Cc2ccccc2)[NH2+]C/C=C/C[C@@H](c2ccco2)N1Cc1ccccc1 ZINC000061949612 222064363 /nfs/dbraw/zinc/06/43/63/222064363.db2.gz FEOKNKSGMNNDFL-NNPCULKXSA-N 1 0 386.495 4.510 1 0 GJAFRO CCC[C@H]([NH3+])c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(OC)c1 ZINC000072118061 222207411 /nfs/dbraw/zinc/20/74/11/222207411.db2.gz RHXBFJZXEIOOMM-INIZCTEOSA-N 1 0 377.410 4.912 1 0 GJAFRO Nc1[nH+]ccc2c1ccn2-c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000084712605 222321416 /nfs/dbraw/zinc/32/14/16/222321416.db2.gz WSRZSZCUUGNRFC-UHFFFAOYSA-N 1 0 396.372 4.879 1 0 GJAFRO Cc1csc(-c2[nH]c(C3CC[NH2+]CC3)nc2-c2ccc3ncsc3c2)n1 ZINC000095563051 222356976 /nfs/dbraw/zinc/35/69/76/222356976.db2.gz DIGYLDIVDNYRCM-UHFFFAOYSA-N 1 0 381.530 4.585 1 0 GJAFRO C[NH2+][C@@H]1CC2=C3C(=CC2)C[C@@]2(C)[C@@]4(CC5=C(C)CC[C@@]52[C@H](C)CC4)[C@@H]3N2C[C@H]12 ZINC000085548275 291140761 /nfs/dbraw/zinc/14/07/61/291140761.db2.gz YATZCAKYTSPZHT-SKMRHYPNSA-N 1 0 376.588 4.984 1 0 biogenic,in-vitro GJAFRO c1nc2cc(-c3ccc(OCC[NH+]4CCCCC4)cc3)cnc2n1-c1ccccc1 ZINC000000587938 206307988 /nfs/dbraw/zinc/30/79/88/206307988.db2.gz KAHWLQUVZACQGS-UHFFFAOYSA-N 1 0 398.510 4.952 1 0 GJAFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc(N(C)C)c2)c1F ZINC000013474013 206976333 /nfs/dbraw/zinc/97/63/33/206976333.db2.gz WKTQHMDHPOBDIS-UHFFFAOYSA-N 1 0 398.413 4.603 1 0 GJAFRO O[C@@H](CC[NH+]1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccccc21 ZINC000013861803 207003160 /nfs/dbraw/zinc/00/31/60/207003160.db2.gz BOOBJEJRGOYHJN-FQEVSTJZSA-N 1 0 386.948 4.800 1 0 GJAFRO COc1cc2c(cc1OC)[C@H](CC[N@H+]1CC=C(c3ccccc3)CC1)OCCC2 ZINC000027729836 207330490 /nfs/dbraw/zinc/33/04/90/207330490.db2.gz PWDAYIHFJVRFMX-QHCPKHFHSA-N 1 0 393.527 4.887 1 0 GJAFRO C[NH+]1CCC(Oc2cccc3ncnc(Nc4ccc(F)c(Cl)c4)c32)CC1 ZINC000028571875 207344988 /nfs/dbraw/zinc/34/49/88/207344988.db2.gz ZLOBJGZBDVGEJY-UHFFFAOYSA-N 1 0 386.858 4.639 1 0 GJAFRO CC(C)(C)c1ccn(C[C@]23C[C@@]2(c2ccc(Cl)c(Cl)c2)CC[NH2+]C3)n1 ZINC000043207730 207631134 /nfs/dbraw/zinc/63/11/34/207631134.db2.gz JQQXRQMPNKINQO-WOJBJXKFSA-N 1 0 378.347 4.809 1 0 GJAFRO c1cc2c(cccc2N2CC[NH+]([C@H]3CC[C@H](c4c[nH]c5ncccc54)CC3)CC2)[nH]1 ZINC000101181792 208386684 /nfs/dbraw/zinc/38/66/84/208386684.db2.gz JBPBBUAOCZNMKP-KDURUIRLSA-N 1 0 399.542 4.670 1 0 GJAFRO COc1ccc(-c2cc([C@H](O)C[C@@H]3CCCC[NH2+]3)c3cccc(C)c3n2)cc1 ZINC000169333889 208731641 /nfs/dbraw/zinc/73/16/41/208731641.db2.gz BLUZCVZELIAGDX-FDDCHVKYSA-N 1 0 376.500 4.784 1 0 GJAFRO CC(C)(C)OC(=O)N1CCN(c2c3ccccc3[nH+]c3c2CCCCC3)CC1 ZINC000013533629 221272203 /nfs/dbraw/zinc/27/22/03/221272203.db2.gz ZVFSRULHQKLQJB-UHFFFAOYSA-N 1 0 381.520 4.561 1 0 GJAFRO Cc1ccc([C@]2(O)c3cc(Cl)ccc3N=C(C)N2CC[NH+]2CCCCC2)cc1 ZINC000072122724 222208478 /nfs/dbraw/zinc/20/84/78/222208478.db2.gz BAKRJLKWGGXQFY-QHCPKHFHSA-N 1 0 397.950 4.693 1 0 GJAFRO CN1CC[NH+]([C@H]2c3ccccc3C[C@H]2Cc2ccc(Cl)cc2Cl)CC1 ZINC000082151863 222310406 /nfs/dbraw/zinc/31/04/06/222310406.db2.gz PXCTTXCLRZRPBU-LAUBAEHRSA-N 1 0 375.343 4.697 1 0 GJAFRO Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@@H](C)C[NH2+]Cc3ccc(Cl)cc3)C[C@@H]1O2 ZINC000095557733 222355270 /nfs/dbraw/zinc/35/52/70/222355270.db2.gz JFXKAKOGDNCJMH-LFRPXUGBSA-N 1 0 399.918 4.972 1 0 GJAFRO Fc1ccc2[nH]c3c(c2c1)[C@H]1CC[C@@H](C3)N1CCC[NH+]1Cc2ccccc2C1 ZINC000027107173 207323090 /nfs/dbraw/zinc/32/30/90/207323090.db2.gz MPKSTKAGDZAZCI-WMZHIEFXSA-N 1 0 375.491 4.775 1 0 GJAFRO C[N@@H+]1CCCC[C@@H]1COc1c2ccc(Cl)cc2[nH]c(=O)c1-c1ccccc1 ZINC000026577182 207316241 /nfs/dbraw/zinc/31/62/41/207316241.db2.gz BDRVCSCUCFENQI-QGZVFWFLSA-N 1 0 382.891 4.712 1 0 GJAFRO CC(C)n1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)OC3CCCC3)C[N@H+](C)[C@H]1C2 ZINC000027520320 207325080 /nfs/dbraw/zinc/32/50/80/207325080.db2.gz HABYASVSTPZMRU-AGHHOFFYSA-N 1 0 380.532 4.668 1 0 GJAFRO COc1ccc(-c2csc(-c3cc(C(N)=[NH2+])sc3SC)n2)c(OC)c1 ZINC000028771021 207348821 /nfs/dbraw/zinc/34/88/21/207348821.db2.gz OUPJOWDHCXNNFZ-UHFFFAOYSA-N 1 0 391.543 4.562 1 0 GJAFRO C=C1[NH2+]C(=C)C(C(=O)OCC)[C@@H](c2cccc(C(F)(F)F)c2)C1C(=O)OC ZINC000029331206 207359904 /nfs/dbraw/zinc/35/99/04/207359904.db2.gz HPYMHLMSHGPKHX-XIGQLOAZSA-N 1 0 383.366 4.517 1 0 GJAFRO CN(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CC[N@@H+]1CC1CC1 ZINC000071316887 207936496 /nfs/dbraw/zinc/93/64/96/207936496.db2.gz HXDNLAHUQMGSAY-XTQVGHSUSA-N 1 0 381.589 4.831 1 0 GJAFRO Clc1ccc2c(c1)N=C(N1CC[NH+](C3CCCCC3)CC1)c1cccnc1O2 ZINC000084635509 208094231 /nfs/dbraw/zinc/09/42/31/208094231.db2.gz VJUWCGANMBDVKL-UHFFFAOYSA-N 1 0 396.922 4.869 1 0 GJAFRO O[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1[NH+]1CCC(c2ccccc2Br)CC1 ZINC000084758518 208098038 /nfs/dbraw/zinc/09/80/38/208098038.db2.gz YDRNNYAJXYKXEA-USNOLKROSA-N 1 0 392.381 4.958 1 0 GJAFRO Cc1ccc(F)cc1C(=O)Nc1ccc(N2CC[C@H]([N@H+]3CCC[C@H]3C)C2)cc1C ZINC000096272959 208300219 /nfs/dbraw/zinc/30/02/19/208300219.db2.gz RTNOWHVTNCEMDM-NQIIRXRSSA-N 1 0 395.522 4.758 1 0 GJAFRO C[NH+](C)CCCOc1nc2c(-c3ccc(Cl)cc3)cnn2c2ccccc21 ZINC000096933141 208329060 /nfs/dbraw/zinc/32/90/60/208329060.db2.gz RJGWZVCDTYEFGI-UHFFFAOYSA-N 1 0 380.879 4.533 1 0 GJAFRO Cc1nc2c(nc(-c3ccccc3)n2[C@@H](C)C[NH+](C)C)c(NC2CCCCC2)n1 ZINC000007991843 221022206 /nfs/dbraw/zinc/02/22/06/221022206.db2.gz KZEZQZSQGYFMPX-INIZCTEOSA-N 1 0 392.551 4.669 1 0 GJAFRO Cc1[nH]c2ccc(O)cc2c1CC[NH+]1CCN(c2cccc3ccccc32)CC1 ZINC000169339885 136197173 /nfs/dbraw/zinc/19/71/73/136197173.db2.gz LOTDLOJBMFOJNP-UHFFFAOYSA-N 1 0 385.511 4.700 1 0 GJAFRO CCN1C(=O)N(C2CC[NH+]([C@H]3CC[C@@H]4CCCC[C@@H]4C3)CC2)[C@@H]2CCCC[C@H]21 ZINC000095607786 222359265 /nfs/dbraw/zinc/35/92/65/222359265.db2.gz AEGKEQPSPQTHKK-RNJSZURPSA-N 1 0 387.612 4.878 1 0 GJAFRO CCN1C(=O)N(C2CC[NH+]([C@@H]3CC[C@@H]4CCCC[C@@H]4C3)CC2)[C@@H]2CCCC[C@H]21 ZINC000095607785 222359691 /nfs/dbraw/zinc/35/96/91/222359691.db2.gz AEGKEQPSPQTHKK-PBLZTVTNSA-N 1 0 387.612 4.878 1 0 GJAFRO CCOc1ccc(-c2nc(C[N@@H+]3CCCC[C@H]3CCn3cccn3)c(C)o2)cc1 ZINC000012763053 520815180 /nfs/dbraw/zinc/81/51/80/520815180.db2.gz DTEYRIFHHIHDHU-FQEVSTJZSA-N 1 0 394.519 4.690 3 0 GJAFRO CCOc1cc(OC)c(C(=O)Nc2cccc3c2CC[N@H+](C)[C@@H]3C)cc1Cl ZINC000002004915 212261222 /nfs/dbraw/zinc/26/12/22/212261222.db2.gz AMTIQANOOBNZPV-CYBMUJFWSA-N 1 0 388.895 4.549 1 0 GJAFRO Fc1ccc(-c2ncn(CCC[NH2+]Cc3ccccc3)c2-c2ccncc2)cc1 ZINC000001540866 206385961 /nfs/dbraw/zinc/38/59/61/206385961.db2.gz IFJJHTBJGFJLAS-UHFFFAOYSA-N 1 0 386.474 4.931 1 0 GJAFRO C=C1[NH2+]C(=C)C(C(=O)OCC(C)C)[C@H](c2ccc(Cl)cc2)C1C(=O)OC ZINC000026829755 207319070 /nfs/dbraw/zinc/31/90/70/207319070.db2.gz ICJDZRKVAKAOCS-CQGUWYRNSA-N 1 0 377.868 4.787 1 0 GJAFRO COC(=O)[C@@]1(c2ccc(Cl)cc2)C[C@H]1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000028635258 207344783 /nfs/dbraw/zinc/34/47/83/207344783.db2.gz MSLGREMSTUKUEB-XUZZJYLKSA-N 1 0 397.946 4.725 1 0 GJAFRO COC(=O)C1(c2ccc(Cl)cc2)CC[NH+](Cc2c[nH]c3ccccc23)CC1 ZINC000028878419 207350254 /nfs/dbraw/zinc/35/02/54/207350254.db2.gz VEEYYIQQKILMMS-UHFFFAOYSA-N 1 0 382.891 4.528 1 0 GJAFRO O=C(NC1CC[NH+](Cc2ccc3cc(F)ccc3c2)CC1)c1cccc(F)c1 ZINC000029123275 207355477 /nfs/dbraw/zinc/35/54/77/207355477.db2.gz UCXOJQUVLVENFV-UHFFFAOYSA-N 1 0 380.438 4.512 1 0 GJAFRO OC1(c2ccc(Cl)cc2)CC[NH+](CCCSc2ccc(F)cc2)CC1 ZINC000073219170 208034919 /nfs/dbraw/zinc/03/49/19/208034919.db2.gz FGTGRXMIFIZGBG-UHFFFAOYSA-N 1 0 379.928 4.945 1 0 GJAFRO CCOc1cccc(C2([NH+]3CCN(Cc4ccccc4)CC3)[C@@H]3CC(C)C[C@@H]32)c1 ZINC000096272390 208300200 /nfs/dbraw/zinc/30/02/00/208300200.db2.gz SBNRJNNLQXJARV-FMLGTGLNSA-N 1 0 390.571 4.774 1 0 GJAFRO Fc1ccc(-c2ccc([C@@H]3[C@@H]4CN(Cc5cccc(F)c5)C[C@H]3[NH2+]4)cc2)cc1 ZINC000100106244 208371962 /nfs/dbraw/zinc/37/19/62/208371962.db2.gz MOKUXQDRJMNAGW-UBRQYEGLSA-N 1 0 376.450 4.572 1 0 GJAFRO CCC[NH+]1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1 ZINC000013523791 221270588 /nfs/dbraw/zinc/27/05/88/221270588.db2.gz AGNQRCZHJFDENL-UHFFFAOYSA-N 1 0 380.467 4.544 1 0 GJAFRO Oc1ccccc1N1CC[NH+](Cc2cn(-c3ccccc3)c3ccccc23)CC1 ZINC000103266304 136191076 /nfs/dbraw/zinc/19/10/76/136191076.db2.gz VLXPUFQXVJMTAZ-UHFFFAOYSA-N 1 0 383.495 4.658 1 0 GJAFRO CN1CC[NH+]([C@@H]2Cc3ccccc3Sc3ccc(-c4cccnc4)cc32)CC1 ZINC000064527417 222072437 /nfs/dbraw/zinc/07/24/37/222072437.db2.gz KHPGADABEDKFQQ-JOCHJYFZSA-N 1 0 387.552 4.744 1 0 GJAFRO COc1ccccc1-n1cc(C[NH+]2CCN(c3ccccc3)CC2)c2ccccc21 ZINC000103265596 536977526 /nfs/dbraw/zinc/97/75/26/536977526.db2.gz VBCPBEORWVJMOH-UHFFFAOYSA-N 1 0 397.522 4.961 1 0 GJAFRO CCCC[C@H]1CCCCCCc2[nH]c(/C=c3\[nH]/c(=C4\C=CC=[NH+]4)cc3OC)cc21 ZINC000001767000 560184906 /nfs/dbraw/zinc/18/49/06/560184906.db2.gz GLQYXCDRQWZZRN-KQXMLQPXSA-N 1 0 391.559 4.709 1 0 in-vitro GJAFRO C[C@@H]1Cc2ccccc2N1C(=O)C[NH+]1CCC(Cc2ccc(Cl)cc2)CC1 ZINC000013860112 207002774 /nfs/dbraw/zinc/00/27/74/207002774.db2.gz XQTKOVOLCQFHAS-QGZVFWFLSA-N 1 0 382.935 4.572 1 0 GJAFRO C=C1[NH2+]C(=C)C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)cc2)C1C(=O)OC ZINC000026829759 207319143 /nfs/dbraw/zinc/31/91/43/207319143.db2.gz ICJDZRKVAKAOCS-BDBAMQCISA-N 1 0 377.868 4.787 1 0 GJAFRO CC[C@@H](O)C[NH+]1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 ZINC000028528067 207343742 /nfs/dbraw/zinc/34/37/42/207343742.db2.gz ZCXGVZVTEWOJMU-OAQYLSRUSA-N 1 0 393.506 4.833 1 0 GJAFRO Clc1ccc(C[NH+]2CCC(Nc3n[nH]c4ccc(Cl)cc43)CC2)cc1 ZINC000028529497 207344068 /nfs/dbraw/zinc/34/40/68/207344068.db2.gz UVTRCIPKMUBXHV-UHFFFAOYSA-N 1 0 375.303 4.946 1 0 GJAFRO O=S(=O)(c1ccccc1)C1(CCC[N@@H+]2CC[C@@H]3CCCC[C@@H]3C2)CCC1 ZINC000028571512 207344596 /nfs/dbraw/zinc/34/45/96/207344596.db2.gz WBTGQZOEBYBJGN-VQTJNVASSA-N 1 0 375.578 4.675 1 0 GJAFRO C[NH+](C)CC[C@@H](NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 ZINC000028653887 207346590 /nfs/dbraw/zinc/34/65/90/207346590.db2.gz WMGMQYFWOWPARV-GOSISDBHSA-N 1 0 398.856 4.711 1 0 GJAFRO O=C1C[C@@H](CC[NH+]2CCC(c3noc4cc(F)ccc43)CC2)Cc2ccccc21 ZINC000028464859 207342705 /nfs/dbraw/zinc/34/27/05/207342705.db2.gz YZIKZMRCTOETOE-INIZCTEOSA-N 1 0 392.474 4.982 1 0 GJAFRO CCN1C(=O)N(C2CC[NH+](Cc3ccc4ccccc4c3)CC2)[C@@H]2CCCC[C@H]21 ZINC000028765752 207348095 /nfs/dbraw/zinc/34/80/95/207348095.db2.gz FTHQWELHZNAQSQ-DNQXCXABSA-N 1 0 391.559 4.873 1 0 GJAFRO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(F)cc1)[N@@H+]2CCCc1ccccc1 ZINC000029489378 207362677 /nfs/dbraw/zinc/36/26/77/207362677.db2.gz XFTMPSNNVZPRHJ-WBADGQHESA-N 1 0 381.491 4.568 1 0 GJAFRO Cn1cc(-c2ccc3c(c2)c(C2CC[NH+](C)CC2)cn3-c2ccc(F)cc2)cn1 ZINC000095583686 208237187 /nfs/dbraw/zinc/23/71/87/208237187.db2.gz BVLYMIHOEUYZBL-UHFFFAOYSA-N 1 0 388.490 4.979 1 0 GJAFRO Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1N1CC[C@H]([N@H+]2CCC[C@@H]2C)C1 ZINC000096929248 208330468 /nfs/dbraw/zinc/33/04/68/208330468.db2.gz JMOHPUIWSVPCPK-UWJYYQICSA-N 1 0 397.950 4.964 1 0 GJAFRO Fc1ccc2[nH]cc([C@H]3CC[C@H]([NH2+]C[C@@H]4COc5ccccc5O4)CC3)c2c1 ZINC000101030948 208385272 /nfs/dbraw/zinc/38/52/72/208385272.db2.gz FIUWSYFTOFHJOS-BPQIPLTHSA-N 1 0 380.463 4.763 1 0 GJAFRO CSc1ccc([C@]2(O)C[C@H]3CC[C@@H](C2)[N@H+]3Cc2c[nH]c3ccccc23)cc1 ZINC000101185155 208388463 /nfs/dbraw/zinc/38/84/63/208388463.db2.gz VZZGBKXBBHQYML-MOJGAOKDSA-N 1 0 378.541 4.904 1 0 GJAFRO CC(C)Oc1cccc2c(C[C@@H](C)[NH2+]C[C@H](O)c3cccc(Cl)c3)c[nH]c21 ZINC000013488836 221270182 /nfs/dbraw/zinc/27/01/82/221270182.db2.gz ULESUYXKBCQNSS-QRWLVFNGSA-N 1 0 386.923 4.863 1 0 GJAFRO CC(C)CC1=NCCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21 ZINC000013532820 221271625 /nfs/dbraw/zinc/27/16/25/221271625.db2.gz KAYDXYLLTFTKMT-UHFFFAOYSA-N 1 0 398.510 4.767 1 0 GJAFRO O[C@H](C[N@H+]1[C@@H]2CC[C@H]1CC(c1ccccc1)C2)c1ccccc1Br ZINC000013766705 221288510 /nfs/dbraw/zinc/28/85/10/221288510.db2.gz VNTZPQSLIJCQKU-GKTUAVMOSA-N 1 0 386.333 4.893 1 0 GJAFRO Cc1ccc(-c2nc(CN3CCN(c4cc(C)[nH+]c5ccccc54)CC3)co2)cc1 ZINC000072185702 136167683 /nfs/dbraw/zinc/16/76/83/136167683.db2.gz UCFUEGXKXWETIL-UHFFFAOYSA-N 1 0 398.510 4.829 1 0 GJAFRO O=C(N[C@H]1CC[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21)C1(c2ccccc2)CCCC1 ZINC000084669538 222320221 /nfs/dbraw/zinc/32/02/21/222320221.db2.gz YWLPOMABNWHGEJ-QTJGBDASSA-N 1 0 388.555 4.525 1 0 GJAFRO c1csc(-c2ccc(NCCC3CC[NH+](Cc4ccccc4)CC3)nn2)c1 ZINC000013863645 581091205 /nfs/dbraw/zinc/09/12/05/581091205.db2.gz WSZHFFCYLLGKSP-UHFFFAOYSA-N 1 0 378.545 4.919 1 0 GJAFRO c1nc2cc(-c3ccc(OCC[NH+]4CCCCC4)nc3)ccc2n1-c1ccccc1 ZINC000001490061 581092935 /nfs/dbraw/zinc/09/29/35/581092935.db2.gz VXZJDAXLBCMRRZ-UHFFFAOYSA-N 1 0 398.510 4.952 1 0 GJAFRO COc1ccc2c(c1)c1c(n2CC[NH+]2CCCCC2)-c2ccc(OC)cc2CC1 ZINC000001651452 212252565 /nfs/dbraw/zinc/25/25/65/212252565.db2.gz FNBNQMUPTSSJOW-UHFFFAOYSA-N 1 0 390.527 4.910 1 0 GJAFRO CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2-c2ccc(Cl)cc2)CC1 ZINC000014959729 207034871 /nfs/dbraw/zinc/03/48/71/207034871.db2.gz PJTYIXSRDGSRKB-UHFFFAOYSA-N 1 0 395.934 4.887 1 0 GJAFRO CC(C)(C)C(=O)N1C[C@H](c2ccsc2)[C@H]2C[N@H+](Cc3cccs3)CC[C@H]21 ZINC000019081662 207103076 /nfs/dbraw/zinc/10/30/76/207103076.db2.gz VPOWPDPZMKIFQQ-GUDVDZBRSA-N 1 0 388.602 4.672 1 0 GJAFRO C[C@@H]1C[N@H+](CCc2cccs2)CC[C@@H]1N(C(=O)c1ccco1)c1ccccc1 ZINC000026741359 207318393 /nfs/dbraw/zinc/31/83/93/207318393.db2.gz BLTSMIPUZBPCHW-NQIIRXRSSA-N 1 0 394.540 4.941 1 0 GJAFRO CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(C[NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000027764641 207330211 /nfs/dbraw/zinc/33/02/11/207330211.db2.gz WTSBNULNQDAQLS-WYGYKLAHSA-N 1 0 375.597 4.527 1 0 GJAFRO COc1cc2c(cc1OC)[C@@H](CC[N@H+]1CC=C(c3ccccc3)CC1)OCCC2 ZINC000027729843 207330650 /nfs/dbraw/zinc/33/06/50/207330650.db2.gz PWDAYIHFJVRFMX-HSZRJFAPSA-N 1 0 393.527 4.887 1 0 GJAFRO CCOC1(OCC)[C@H]2c3cc(C(F)(F)F)ccc3[C@H]([n+]3ccccc32)C1(C)C ZINC000027437313 207325285 /nfs/dbraw/zinc/32/52/85/207325285.db2.gz ULNRRNCNGUJCTJ-OALUTQOASA-N 1 0 392.441 4.837 1 0 GJAFRO CC(C)CC[C@H](c1ccccc1)[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000028886079 207350778 /nfs/dbraw/zinc/35/07/78/207350778.db2.gz QDBGJDVAAFHJJT-HSZRJFAPSA-N 1 0 391.559 4.592 1 0 GJAFRO COc1ccc2c(c1)C(CCC[N@@H+]1CCc3cc(OC)c(OC)cc3C1)=CCC2 ZINC000029060162 207356205 /nfs/dbraw/zinc/35/62/05/207356205.db2.gz NLSOIGZWHUMJEN-UHFFFAOYSA-N 1 0 393.527 4.881 1 0 GJAFRO [NH2+]=C(Cc1ccc2ccccc2c1Cl)N1CCC(O)(c2ccccc2)CC1 ZINC000029467616 207362530 /nfs/dbraw/zinc/36/25/30/207362530.db2.gz LBTLYMLEOPUIKR-UHFFFAOYSA-N 1 0 378.903 4.997 1 0 GJAFRO C[C@@H]1[C@@H]2Cc3ccc(O)c(Br)c3[C@@]1(C)CC[N@@H+]2Cc1ccccc1 ZINC000013742454 221286344 /nfs/dbraw/zinc/28/63/44/221286344.db2.gz WHEMVNOXXPKYIS-FNXXIHLHSA-N 1 0 386.333 4.879 1 0 GJAFRO CC1(C)CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C[NH+]2CCCC2)C1 ZINC000013888744 221293736 /nfs/dbraw/zinc/29/37/36/221293736.db2.gz DCFFMOYFRXJGII-INIZCTEOSA-N 1 0 383.363 4.649 1 0 GJAFRO Cc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)ccc3c2OC[C@H]2CCC[NH2+]C2)c1 ZINC000026576987 221643902 /nfs/dbraw/zinc/64/39/02/221643902.db2.gz XXHARMJRPKABJU-INIZCTEOSA-N 1 0 396.918 4.844 1 0 GJAFRO CCC[NH+](CCC)[C@H]1CCc2cc(CCc3ccc(C(N)=O)cc3)ccc2C1 ZINC000027329052 221651938 /nfs/dbraw/zinc/65/19/38/221651938.db2.gz DLERAOZJAKJMFQ-DEOSSOPVSA-N 1 0 378.560 4.550 1 0 GJAFRO CCCC[NH2+]C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000045392457 221963056 /nfs/dbraw/zinc/96/30/56/221963056.db2.gz FNAWEZUMHMJQKN-ZDUSSCGKSA-N 1 0 380.332 4.696 1 0 GJAFRO C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2c1cccc2Br ZINC000058575437 222054801 /nfs/dbraw/zinc/05/48/01/222054801.db2.gz BEZKFNRZGGBEQX-LJQANCHMSA-N 1 0 378.285 4.704 1 0 GJAFRO CCCC(=O)[C@H]([NH3+])CC1=CC(OC)=CN2C3=CCCC[C@]34CC=CC=C4C2=C1 ZINC000064539696 222072917 /nfs/dbraw/zinc/07/29/17/222072917.db2.gz NCDDOKYQRTXQNS-YKSBVNFPSA-N 1 0 378.516 4.641 1 0 GJAFRO CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)cc2C(=[NH2+])NO)cc1 ZINC000073296347 222269734 /nfs/dbraw/zinc/26/97/34/222269734.db2.gz HIAMBMRUVBRUIS-UHFFFAOYSA-N 1 0 382.895 4.853 1 0 GJAFRO COc1ccc(C[C@H]2c3c(c4cc(C)ccc4n3C)CCN2C)c(Cl)c1OC ZINC000026671018 207318016 /nfs/dbraw/zinc/31/80/16/207318016.db2.gz RACYRBNGVZFWQW-IBGZPJMESA-N 1 0 398.934 4.929 1 0 GJAFRO C[C@@H](O)[C@H](C)[NH+]1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 ZINC000028526646 207344177 /nfs/dbraw/zinc/34/41/77/207344177.db2.gz ANNVGMWEQAWULD-DLBZAZTESA-N 1 0 393.506 4.832 1 0 GJAFRO NC(=[NH2+])c1ccc2cc([C@H]3C[C@@H]3c3ccccc3)cc(Nc3ncccn3)c2c1 ZINC000028366552 207341421 /nfs/dbraw/zinc/34/14/21/207341421.db2.gz CZRSUKWCMUIVJO-WOJBJXKFSA-N 1 0 379.467 4.929 1 0 GJAFRO Cc1c(-c2ccc3cc(CC[N@H+]4CCC[C@H]4C)ccc3n2)cnn1-c1ccccn1 ZINC000028863050 207349170 /nfs/dbraw/zinc/34/91/70/207349170.db2.gz TVAWFBREUZKKRV-GOSISDBHSA-N 1 0 397.526 4.818 1 0 GJAFRO O=C(NC1CC[NH+](Cc2ccccc2Cl)CC1)c1ccc2ccccc2c1 ZINC000028821375 207349996 /nfs/dbraw/zinc/34/99/96/207349996.db2.gz OGAMIWVPVLENHQ-UHFFFAOYSA-N 1 0 378.903 4.888 1 0 GJAFRO CC(C)[NH+](CC[C@@]1(c2ccccc2Cl)C(=O)N=CN2CCCC[C@@H]21)C(C)C ZINC000028754932 207348172 /nfs/dbraw/zinc/34/81/72/207348172.db2.gz NCCQHGGIVKPOFM-IRLDBZIGSA-N 1 0 389.971 4.510 1 0 GJAFRO CC(=O)NCC(CC[NH+]1[C@H](C)CCC[C@H]1C)(c1ccccc1)c1ccccc1 ZINC000029548447 207365241 /nfs/dbraw/zinc/36/52/41/207365241.db2.gz ZCSGMLMXLUHPPV-NHCUHLMSSA-N 1 0 378.560 4.762 1 0 GJAFRO COc1ccc(C2=[S+]c3ccccc3N3C=CCC3=C2OC(=O)N(C)C)cc1 ZINC000101369259 208391327 /nfs/dbraw/zinc/39/13/27/208391327.db2.gz XIASFAIFEWRWNB-UHFFFAOYSA-N 1 0 393.488 4.870 1 0 GJAFRO CCOC(=O)Nc1ccc(N[C@@H](Cc2ccccc2)c2ccccc2)[nH+]c1N ZINC000003643881 220663574 /nfs/dbraw/zinc/66/35/74/220663574.db2.gz IAJUFTCIVJUAIV-IBGZPJMESA-N 1 0 376.460 4.628 1 0 GJAFRO O[C@@H](C[N@H+]1[C@@H]2CC[C@H]1CC(c1ccccc1)C2)c1cccc(Br)c1 ZINC000013766707 221288415 /nfs/dbraw/zinc/28/84/15/221288415.db2.gz OPZPEBWJFYVOEI-KRIYCRJKSA-N 1 0 386.333 4.893 1 0 GJAFRO O=C(Nc1cccc(OCc2ccc(-c3ccccc3)cc2)c1)[C@@H]1CCC[NH2+]C1 ZINC000042890250 221944882 /nfs/dbraw/zinc/94/48/82/221944882.db2.gz XQDCSVCEZZSZDH-JOCHJYFZSA-N 1 0 386.495 4.871 1 0 GJAFRO COc1ccc2c(c1)CCC[C@@H]2[C@@H](C)[NH2+]C[C@@H](O)c1cccc(C(F)(F)F)c1 ZINC000058487524 222054752 /nfs/dbraw/zinc/05/47/52/222054752.db2.gz FCDDINLKSATBEN-YFZFPPMRSA-N 1 0 393.449 4.846 1 0 GJAFRO CC(=O)NCC1=C(c2cccc3ccccc32)C[C@@H]2CC[C@H]1[N@@H+]2Cc1ccco1 ZINC000061921147 222064138 /nfs/dbraw/zinc/06/41/38/222064138.db2.gz LXXQQOBXFGACDO-UQBPGWFLSA-N 1 0 386.495 4.759 3 0 GJAFRO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(C[NH+]5CCCCC5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000072112395 222206518 /nfs/dbraw/zinc/20/65/18/222206518.db2.gz VGOBQSMSIXTXDQ-SMUKYFJDSA-N 1 0 387.608 4.815 1 0 GJAFRO COc1cc(C)c2nc3n[nH]c(C)c3c(C[NH+]3CCC(C(F)(F)F)CC3)c2c1 ZINC000073157517 222267514 /nfs/dbraw/zinc/26/75/14/222267514.db2.gz UNOMSPUZTADUJI-UHFFFAOYSA-N 1 0 392.425 4.511 1 0 GJAFRO O[C@@H]1Cc2ccccc2C12CC[NH+](Cc1ccc3[nH]c4ccccc4c3c1)CC2 ZINC000082158344 222311382 /nfs/dbraw/zinc/31/13/82/222311382.db2.gz YFFSPSDGYBLKMB-RUZDIDTESA-N 1 0 382.507 4.772 1 0 GJAFRO CC(C)n1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)NC3CCCCC3)C[N@H+](C)[C@H]1C2 ZINC000011616952 560211380 /nfs/dbraw/zinc/21/13/80/560211380.db2.gz KEMOOQHMCGCZKH-JZWVFAODSA-N 1 0 393.575 4.631 1 0 in-vitro GJAFRO COc1ccc(-c2c(O)cc(OC)c3c2C[C@@H](C)[NH2+][C@@H]3C)c2cc(C)cc(O)c12 ZINC000005849012 206261791 /nfs/dbraw/zinc/26/17/91/206261791.db2.gz AFHOBLZGERHVHS-ZIAGYGMSSA-N 1 0 393.483 4.839 1 0 GJAFRO COc1ccc(Cl)c(Nc2ncnc3cccc(OC4CC[NH+](C)CC4)c32)c1 ZINC000014949385 207033384 /nfs/dbraw/zinc/03/33/84/207033384.db2.gz UNJMEZAIQIBRQJ-UHFFFAOYSA-N 1 0 398.894 4.508 1 0 GJAFRO CCCCc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3Cc1ccc(OC)c(OC)c1 ZINC000026671328 207317892 /nfs/dbraw/zinc/31/78/92/207317892.db2.gz NECRXFMQDMAEFO-NRFANRHFSA-N 1 0 378.516 4.957 1 0 GJAFRO CC(=O)N1c2ccccc2S[C@@H]1c1cc(Cl)ccc1OCCC[NH+](C)C ZINC000028008629 207333846 /nfs/dbraw/zinc/33/38/46/207333846.db2.gz QYQXUHKEIVDOGH-HXUWFJFHSA-N 1 0 390.936 4.828 1 0 GJAFRO COc1ccc(-c2cc([C@@H](O)[C@H]3CCCC[NH2+]3)c3cc(C)cc(C)c3n2)cc1 ZINC000027523665 207326153 /nfs/dbraw/zinc/32/61/53/207326153.db2.gz XDZNNUSPNIMQNU-ZJSXRUAMSA-N 1 0 376.500 4.703 1 0 GJAFRO O=C1Nc2ccccc2[C@@H](c2ccccc2)N1C1CC[NH+](Cc2ccccn2)CC1 ZINC000028569241 207345086 /nfs/dbraw/zinc/34/50/86/207345086.db2.gz GUPAQFCUNHRGSI-XMMPIXPASA-N 1 0 398.510 4.683 1 0 GJAFRO CN(C)c1ccc2nc(N[C@H]3CCC[C@H]([NH2+]Cc4ccsc4)C3)ccc2c1 ZINC000028950888 207350631 /nfs/dbraw/zinc/35/06/31/207350631.db2.gz MPHCWJWRJZOEJE-OALUTQOASA-N 1 0 380.561 4.875 1 0 GJAFRO COc1ccc2nc(N[C@@H]3C[C@H]4C[C@@H]([NH2+]Cc5ccsc5)[C@@H]3C4)cc(C)c2c1 ZINC000028950864 207350919 /nfs/dbraw/zinc/35/09/19/207350919.db2.gz VQOMNSKUNPUMQB-DGEVVOEJSA-N 1 0 393.556 4.982 1 0 GJAFRO Cc1nn(-c2cccc(C[NH3+])c2)c2cc(-c3ccc(N4CCCC4=O)cc3)ccc12 ZINC000028964187 207353230 /nfs/dbraw/zinc/35/32/30/207353230.db2.gz XGRNLVFNWUBURD-UHFFFAOYSA-N 1 0 396.494 4.586 1 0 GJAFRO C[NH+]1CCC(c2coc3ccc(NC(=O)c4ccc(F)cc4Cl)nc32)CC1 ZINC000013588434 221275377 /nfs/dbraw/zinc/27/53/77/221275377.db2.gz IWNPMSHFWIZUSM-UHFFFAOYSA-N 1 0 387.842 4.682 1 0 GJAFRO C[C@H](C[N@@H+]1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1 ZINC000013475620 221268727 /nfs/dbraw/zinc/26/87/27/221268727.db2.gz VCCBCXVFGHTDQN-MQVPCNEGSA-N 1 0 379.544 4.912 1 0 GJAFRO NC(=O)c1ccc2c(c1)CCCN2c1ccc(C[NH2+]CCC2=CCCCC2)cc1 ZINC000066058769 136164270 /nfs/dbraw/zinc/16/42/70/136164270.db2.gz MHMZXSWPNPTRJO-UHFFFAOYSA-N 1 0 389.543 4.850 1 0 GJAFRO CC(=O)NCC1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1[N@@H+]2Cc1ccco1 ZINC000061921146 222064749 /nfs/dbraw/zinc/06/47/49/222064749.db2.gz IXIWEADKFQCBIP-SQJMNOBHSA-N 1 0 386.495 4.759 3 0 GJAFRO CCN(CC[NH3+])c1nc(C)nc2c1c1ccccc1n2-c1c(C)cc(C)cc1C ZINC000071334438 222183562 /nfs/dbraw/zinc/18/35/62/222183562.db2.gz SGLVOPQINJXTEY-UHFFFAOYSA-N 1 0 387.531 4.592 1 0 GJAFRO O=c1cc(NC2CC[NH+](Cc3ccccc3)CC2)c2ccc3c(c2o1)CCCC3 ZINC000084615621 222317884 /nfs/dbraw/zinc/31/78/84/222317884.db2.gz IRRDJAYDGPAUGG-UHFFFAOYSA-N 1 0 388.511 4.748 1 0 GJAFRO Cc1nc2nc(-c3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000035900869 581093305 /nfs/dbraw/zinc/09/33/05/581093305.db2.gz LTTHKONSKZOOKY-UHFFFAOYSA-N 1 0 384.270 4.532 1 0 GJAFRO CSc1sc(C(N)=[NH2+])cc1-c1csc(NCCCc2ccccc2)n1 ZINC000028001131 581096619 /nfs/dbraw/zinc/09/66/19/581096619.db2.gz WWYYVQSACHTSIU-UHFFFAOYSA-N 1 0 388.587 4.922 1 0 GJAFRO NC(=[NH2+])c1ccc2cc([C@H]3C[C@H]3c3ccccc3)cc(Nc3ncccn3)c2c1 ZINC000034717868 581097225 /nfs/dbraw/zinc/09/72/25/581097225.db2.gz CZRSUKWCMUIVJO-VQTJNVASSA-N 1 0 379.467 4.929 1 0 GJAFRO CSc1nc(-c2ccnc(NC[C@H]3CCCO3)c2)c(-c2ccc(F)cc2)[nH]1 ZINC000040935458 581098343 /nfs/dbraw/zinc/09/83/43/581098343.db2.gz FTURNLLJKXQXEL-MRXNPFEDSA-N 1 0 384.480 4.591 1 0 GJAFRO CCN(CC)C(=O)c1ccc(C(c2cccc(C(C)=O)c2)=C2CC[NH2+]CC2)cc1 ZINC000013814337 207001747 /nfs/dbraw/zinc/00/17/47/207001747.db2.gz ZBAGZGHBYQNLID-UHFFFAOYSA-N 1 0 390.527 4.557 1 0 GJAFRO O=C(CC[N@H+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13)c1ccccc1 ZINC000026664886 207317674 /nfs/dbraw/zinc/31/76/74/207317674.db2.gz CCQXLGALTORBFA-ARNLJNQMSA-N 1 0 375.512 4.724 1 0 GJAFRO CCOC1(OCC)[C@H]2c3cccc[n+]3[C@H](c3cccc(OC(C)C)c32)C1(C)C ZINC000027517983 207325830 /nfs/dbraw/zinc/32/58/30/207325830.db2.gz YUVDIEMXTGCDFH-FCHUYYIVSA-N 1 0 382.524 4.605 1 0 GJAFRO CC(C)(Cc1c[nH]c2ccccc12)[NH2+]C[C@H](O)COc1cccc2ccccc21 ZINC000028127530 207335305 /nfs/dbraw/zinc/33/53/05/207335305.db2.gz KNPBWZXSKOFOJV-FQEVSTJZSA-N 1 0 388.511 4.672 1 0 GJAFRO O=c1[nH]c([C@@H]2CCC[C@H]([N@H+]3CC=C(c4ccccc4)CC3)C2)nc2ccccc21 ZINC000028954655 207351507 /nfs/dbraw/zinc/35/15/07/207351507.db2.gz FSTPASBRYMQDSX-RTWAWAEBSA-N 1 0 385.511 4.739 1 0 GJAFRO COc1cc(OC)cc(C2=C(c3cc(OC)cc(OC)c3)C(C)(C)[NH2+]C2(C)C)c1 ZINC000082157263 208083047 /nfs/dbraw/zinc/08/30/47/208083047.db2.gz RRSVOSFBDNEJIS-UHFFFAOYSA-N 1 0 397.515 4.792 1 0 GJAFRO C/C(=C(\c1ccccc1)c1ccc(OCCN2CC[NH2+]CC2)cc1)c1ccccc1 ZINC000096915222 208326760 /nfs/dbraw/zinc/32/67/60/208326760.db2.gz FHCKXXXJXYWFJW-QYQHSDTDSA-N 1 0 398.550 4.950 1 0 GJAFRO Fc1cccc(-c2ccc([C@@H]3[C@@H]4CN(Cc5ccccc5F)C[C@H]3[NH2+]4)cc2)c1 ZINC000100106984 208372387 /nfs/dbraw/zinc/37/23/87/208372387.db2.gz QKDMCGVGQFLQPN-UBRQYEGLSA-N 1 0 376.450 4.572 1 0 GJAFRO O[C@@H]1c2ccc(F)cc2C[C@H]1[N@H+]1CC=C(c2cccc3c2SCCC3)CC1 ZINC000013471807 221269430 /nfs/dbraw/zinc/26/94/30/221269430.db2.gz RDPRQQOVVMNYFR-FGZHOGPDSA-N 1 0 381.516 4.611 1 0 GJAFRO CCN1c2cccc3c2[C@@](CCCC[N@@H+]2CCc4sccc4C2)(CCC3)C1=O ZINC000013817883 221290323 /nfs/dbraw/zinc/29/03/23/221290323.db2.gz ACCXXSBGCCOECP-XMMPIXPASA-N 1 0 394.584 4.917 1 0 GJAFRO CCC(CC)C[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@]1(O)CC ZINC000017000735 221375345 /nfs/dbraw/zinc/37/53/45/221375345.db2.gz XQDQBYIIIBVIBX-RFWXGWTQSA-N 1 0 375.553 4.590 3 0 GJAFRO FC(F)(F)Oc1ccc(C2=[NH+]C[C@H](c3cccc(Cl)c3)N2)cc1Cl ZINC000028948581 221686831 /nfs/dbraw/zinc/68/68/31/221686831.db2.gz YSVGUVAAWFHBTN-CYBMUJFWSA-N 1 0 375.177 4.983 1 0 GJAFRO C[C@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCC[NH2+]1)c1ccccc1Cl ZINC000045495850 221963456 /nfs/dbraw/zinc/96/34/56/221963456.db2.gz BETBBRQIGQOQCK-GOEBONIOSA-N 1 0 393.314 4.546 1 0 GJAFRO Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@]23CC[N@H+]1CC[C@@H](O)c1cccs1 ZINC000058672884 222056618 /nfs/dbraw/zinc/05/66/18/222056618.db2.gz RBIPSMFEMQGQTP-GNXKAVGDSA-N 1 0 383.557 4.636 1 0 GJAFRO CC(C)NC(=O)[C@]1(C)CCCC[N@@H+]1Cc1ccc(OCc2ccccc2)cc1 ZINC000061908189 222063229 /nfs/dbraw/zinc/06/32/29/222063229.db2.gz LEYWHNPBRHZSND-DEOSSOPVSA-N 1 0 380.532 4.535 3 0 GJAFRO OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)[N@H+]2CCCOc1ccc(F)cc1 ZINC000082149909 222310503 /nfs/dbraw/zinc/31/05/03/222310503.db2.gz AWIYLVWAILOVMX-RLAPIPATSA-N 1 0 389.898 4.763 1 0 GJAFRO CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2ncccn2)=[NH+]1 ZINC000095604219 222359679 /nfs/dbraw/zinc/35/96/79/222359679.db2.gz JDRXQLVAUZOERE-FQEVSTJZSA-N 1 0 390.918 4.785 1 0 GJAFRO CCN1C(=O)N(C2CC[NH+]([C@@H]3CC[C@H]4CCCC[C@@H]4C3)CC2)[C@@H]2CCCC[C@H]21 ZINC000095607787 222359946 /nfs/dbraw/zinc/35/99/46/222359946.db2.gz AEGKEQPSPQTHKK-VYFVWBTQSA-N 1 0 387.612 4.878 1 0 GJAFRO Cc1ccc(-c2csc(N3[NH2+]C4=C(C[C@H](C)CC4)[C@]3(O)C(F)(F)F)n2)cc1 ZINC000005274998 570661224 /nfs/dbraw/zinc/66/12/24/570661224.db2.gz DTUQFRUTJMATAT-IAISJRAMSA-N 1 0 395.450 4.982 2 0 GJAFRO CC[N@H+](CCCCCC(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1OC ZINC000003785305 581095466 /nfs/dbraw/zinc/09/54/66/581095466.db2.gz RTNGBTCZDTVPTB-UHFFFAOYSA-N 1 0 399.531 4.978 1 0 GJAFRO COc1ccc(-c2c(O)cc(OC)c3c2C[C@@H](C)[NH2+][C@H]3C)c2cc(C)cc(O)c12 ZINC000033663659 212117051 /nfs/dbraw/zinc/11/70/51/212117051.db2.gz AFHOBLZGERHVHS-KGLIPLIRSA-N 1 0 393.483 4.839 1 0 GJAFRO CC(C)(C)c1cc(-c2nc3cc(C4=[NH+]CCN4)ccc3[nH]2)c(O)c(C(C)(C)C)c1 ZINC000002007571 206396121 /nfs/dbraw/zinc/39/61/21/206396121.db2.gz VMVHIMPVDDZYFD-UHFFFAOYSA-N 1 0 390.531 4.880 1 0 GJAFRO CCN1CC[N@H+](C(C)C)[C@@H]2CCn3c4ccc(Br)cc4c(C)c3[C@@H]21 ZINC000027305249 207323794 /nfs/dbraw/zinc/32/37/94/207323794.db2.gz SJMMYDKOSBAHKK-UYAOXDASSA-N 1 0 390.369 4.572 1 0 GJAFRO CC(C)n1cc2c3c1cccc3[C@H]1C[C@@H](C(=O)OC3CCCCC3)C[NH2+][C@H]1C2 ZINC000027517949 207326100 /nfs/dbraw/zinc/32/61/00/207326100.db2.gz JOAFLWMFDVLWNS-HBGVWJBISA-N 1 0 380.532 4.716 1 0 GJAFRO CCc1ccccc1[C@@H]1CC[N@H+](Cc2cccnc2)[C@@H](c2ccccc2)[C@H]1CO ZINC000028713129 207347192 /nfs/dbraw/zinc/34/71/92/207347192.db2.gz SCAAWDRVJUXIRP-GSDHBNRESA-N 1 0 386.539 4.983 1 0 GJAFRO CC[C@@H]1[C@H]2[C@@H]3Cc4ccc(OC)cc4[C@]2(CC[N@@H+]3CC2CCC2)CC(=O)[C@H]1C ZINC000029217215 207358992 /nfs/dbraw/zinc/35/89/92/207358992.db2.gz QRFWDSLATKWFKE-BCXBVKLZSA-N 1 0 381.560 4.615 1 0 GJAFRO C[C@H]1c2cccc3c2N(CC3)c2ccccc2N1C(=O)CC[NH+]1CCCCC1 ZINC000028770238 207348053 /nfs/dbraw/zinc/34/80/53/207348053.db2.gz RUIIEBHUNYQWQW-SFHVURJKSA-N 1 0 375.516 4.664 1 0 GJAFRO Fc1cccc(CN2C[C@@H]3[NH2+][C@H](C2)[C@H]3c2ccc(/C=C/c3ccccc3)cc2)c1 ZINC000100107998 208372852 /nfs/dbraw/zinc/37/28/52/208372852.db2.gz DUWAUMJQFFNXKK-IRYQOARMSA-N 1 0 384.498 4.936 1 0 GJAFRO CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CC(C)(C)C[NH+](C)C ZINC000007991829 221022446 /nfs/dbraw/zinc/02/24/46/221022446.db2.gz ILHVHPISYZEMSQ-UHFFFAOYSA-N 1 0 394.567 4.602 1 0 GJAFRO COc1ccc(C(C)C)cc1[C@H]1COC[C@]2(C1)OCC[NH2+][C@H]2c1ccc(F)cc1 ZINC000026505741 221642505 /nfs/dbraw/zinc/64/25/05/221642505.db2.gz NLFWNEAIQORVAC-YGOYIFOWSA-N 1 0 399.506 4.562 1 0 GJAFRO O=C(Nc1ccc2ccccc2c1)NC1CC[NH+](C[C@@]23C=C[C@@H](CC2)C3)CC1 ZINC000028710017 221682743 /nfs/dbraw/zinc/68/27/43/221682743.db2.gz ZEMNTOCNSZRROT-UUOWRZLLSA-N 1 0 375.516 4.782 1 0 GJAFRO [NH3+][C@H]1CCCN(Cc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)cc2)C1 ZINC000045168776 221959183 /nfs/dbraw/zinc/95/91/83/221959183.db2.gz OQGXVATZPCOFJL-SFHVURJKSA-N 1 0 388.540 4.882 1 0 GJAFRO CCCC[C@@H]1C[NH2+]CCN1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000061711147 222061115 /nfs/dbraw/zinc/06/11/15/222061115.db2.gz HWTOBJWIYGDBEA-MRXNPFEDSA-N 1 0 382.392 4.731 3 0 GJAFRO [NH3+][C@H](Cc1ccc(F)cc1)c1csc(Nc2ccc(C(F)(F)F)cn2)n1 ZINC000061930364 222064006 /nfs/dbraw/zinc/06/40/06/222064006.db2.gz AMJURJHHSHMXSR-CYBMUJFWSA-N 1 0 382.386 4.682 3 0 GJAFRO COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C[N@@H+]3CCCC[C@@H]3C2)cc1 ZINC000061948175 222064238 /nfs/dbraw/zinc/06/42/38/222064238.db2.gz JQFFTMOHPXWTOK-LJQANCHMSA-N 1 0 379.500 4.881 3 0 GJAFRO CC(C)[NH2+]Cc1c(C(=O)N[C@H](C)C(C)C)noc1-c1ccc(C(F)(F)F)cc1 ZINC000072177636 222216642 /nfs/dbraw/zinc/21/66/42/222216642.db2.gz JTRMDEAPHOUQLT-CYBMUJFWSA-N 1 0 397.441 4.633 1 0 GJAFRO CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1N[C@@H](C)C[NH+](C)C ZINC000072177682 222216717 /nfs/dbraw/zinc/21/67/17/222216717.db2.gz BIAKCZGGQHGNJY-LBPRGKRZSA-N 1 0 381.351 4.937 1 0 GJAFRO CC[NH+](CC)CCC[C@@H](C)NC(=O)c1cnc2c(ccn2C2CCCCC2)c1 ZINC000072323642 222226653 /nfs/dbraw/zinc/22/66/53/222226653.db2.gz KLYIAEUISJCVKD-GOSISDBHSA-N 1 0 384.568 4.782 2 0 GJAFRO CCN1C(=O)N(C2CC[NH+]([C@H]3CC[C@H]4CCCC[C@@H]4C3)CC2)[C@@H]2CCCC[C@H]21 ZINC000095607788 222359648 /nfs/dbraw/zinc/35/96/48/222359648.db2.gz AEGKEQPSPQTHKK-OTRDUVHRSA-N 1 0 387.612 4.878 1 0 GJAFRO COc1ccc(-c2csc(-c3cc(C(N)=[NH2+])sc3SC)n2)cc1OC ZINC000013437878 581095733 /nfs/dbraw/zinc/09/57/33/581095733.db2.gz OKVKLZPKRNEJKI-UHFFFAOYSA-N 1 0 391.543 4.562 1 0 GJAFRO CCCC(=O)c1cnc2c(cccc2[C@H](O)C[NH+](C)C)c1Nc1ccccc1C ZINC000000587404 212163285 /nfs/dbraw/zinc/16/32/85/212163285.db2.gz CTBCVYGOBCNABJ-JOCHJYFZSA-N 1 0 391.515 4.865 1 0 GJAFRO COc1cc2[nH+]cc(CO)c(Nc3ccc(Cl)cc3Cl)c2cc1OC ZINC000013862191 207001878 /nfs/dbraw/zinc/00/18/78/207001878.db2.gz CZTOFLSLAYAVLD-UHFFFAOYSA-N 1 0 379.243 4.795 1 0 GJAFRO Fc1ccc(CC[NH2+][C@@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1 ZINC000026291693 207312078 /nfs/dbraw/zinc/31/20/78/207312078.db2.gz WKLBFENBPOHLAL-RPBOFIJWSA-N 1 0 388.530 4.911 1 0 GJAFRO CC(C)[NH+](CC[C@]1(c2ccccc2Cl)C[C@@H]2CCCCN2C1=O)C(C)C ZINC000026258127 207312394 /nfs/dbraw/zinc/31/23/94/207312394.db2.gz STJVPYVWBVWAEB-PGRDOPGGSA-N 1 0 376.972 4.872 1 0 GJAFRO CC(C)n1cc2c3c1cccc3[C@H]1C[C@@H](C(=O)OC3CCCC3)C[N@H+](C)[C@H]1C2 ZINC000027520322 207325040 /nfs/dbraw/zinc/32/50/40/207325040.db2.gz HABYASVSTPZMRU-ZNLUXHQJSA-N 1 0 380.532 4.668 1 0 GJAFRO C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N(C)C)cc21 ZINC000028571830 207345535 /nfs/dbraw/zinc/34/55/35/207345535.db2.gz TZMGQAAZTGUQJN-LIRRHRJNSA-N 1 0 377.315 4.881 1 0 GJAFRO CC[C@H](COC)n1cc2c3c1cc(C)[nH+]c3N(c1ccc(OC)cc1C)CC2 ZINC000028958680 207352620 /nfs/dbraw/zinc/35/26/20/207352620.db2.gz AYUHBCWRUFPOHT-GOSISDBHSA-N 1 0 379.504 4.953 1 0 GJAFRO COc1ccc2c(c1)CCC=C2CCC[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000029059994 207356011 /nfs/dbraw/zinc/35/60/11/207356011.db2.gz CIZNGVIPVFMLRQ-UHFFFAOYSA-N 1 0 393.527 4.881 1 0 GJAFRO COc1cc(C)c2nc3n[nH]c(C)c3c(C[N@@H+]3CCC[C@H](C(F)(F)F)C3)c2c1 ZINC000073166974 208033110 /nfs/dbraw/zinc/03/31/10/208033110.db2.gz PYMDZQJEBYTAEQ-ZDUSSCGKSA-N 1 0 392.425 4.511 1 0 GJAFRO Cc1ccc(F)cc1C(=O)Nc1ccc(N2CC[C@@H]([N@H+]3CCC[C@@H]3C)C2)cc1C ZINC000096271311 208300300 /nfs/dbraw/zinc/30/03/00/208300300.db2.gz RTNOWHVTNCEMDM-GHTZIAJQSA-N 1 0 395.522 4.758 1 0 GJAFRO Fc1ccc2[nH]cc([C@H]3CC[C@H]([NH2+]C[C@H]4COc5ccccc5O4)CC3)c2c1 ZINC000101030950 208385590 /nfs/dbraw/zinc/38/55/90/208385590.db2.gz FIUWSYFTOFHJOS-JQHSSLGASA-N 1 0 380.463 4.763 1 0 GJAFRO C[C@@H](C[N@@H+]1CC[C@@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C)OCc1ccccc1 ZINC000013475612 221268999 /nfs/dbraw/zinc/26/89/99/221268999.db2.gz UDESXJATSXUHTE-UODBTFMRSA-N 1 0 379.544 4.912 1 0 GJAFRO O[C@H](C[NH2+][C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1)c1ccccc1 ZINC000071316491 222179741 /nfs/dbraw/zinc/17/97/41/222179741.db2.gz RESPJLCKLFXXCY-GVAUOCQISA-N 1 0 387.523 4.689 1 0 GJAFRO C[NH+](C)CCN1CCCc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc21 ZINC000040567169 535873232 /nfs/dbraw/zinc/87/32/32/535873232.db2.gz PWVVOROZDYNQCU-UHFFFAOYSA-N 1 0 399.538 4.920 1 0 GJAFRO O[C@H]1CCCc2[nH+]c3ccccc3c(NCc3c(F)c(F)c(F)c(F)c3F)c21 ZINC000014946518 207033559 /nfs/dbraw/zinc/03/35/59/207033559.db2.gz SHMLXHJDPNXDDR-ZDUSSCGKSA-N 1 0 394.343 4.912 1 0 GJAFRO Nc1ccccc1NC(=O)c1ccc(C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000029046338 207352851 /nfs/dbraw/zinc/35/28/51/207352851.db2.gz ITRKUDJHKGMANV-UHFFFAOYSA-N 1 0 385.511 4.901 1 0 GJAFRO COc1ccc(C(=O)Sc2ccc3c(c2)[C@]2(C)CC[N@H+](C)[C@H](C3)[C@@H]2C)cc1 ZINC000029394253 207361330 /nfs/dbraw/zinc/36/13/30/207361330.db2.gz RYRZMIGHTQNOPF-PNDGYVOYSA-N 1 0 381.541 4.782 1 0 GJAFRO c1nc2c(cccc2N2CC[NH+]([C@@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)[nH]1 ZINC000101181259 208387694 /nfs/dbraw/zinc/38/76/94/208387694.db2.gz MBJMKBASUQRTPR-WGSAOQKQSA-N 1 0 399.542 4.893 1 0 GJAFRO CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CC[NH3+])[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 ZINC000118921333 208467453 /nfs/dbraw/zinc/46/74/53/208467453.db2.gz UHTWCKDYARKJBV-APIYUPOTSA-N 1 0 391.640 4.598 1 0 GJAFRO [NH3+]Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F ZINC000013518695 221270017 /nfs/dbraw/zinc/27/00/17/221270017.db2.gz CYWIXOJNNLFDHI-UHFFFAOYSA-N 1 0 385.364 4.767 1 0 GJAFRO COc1ccc(C2CC[NH+](CC[C@@H]3CCOc4ccccc43)CC2)cc1OC ZINC000013537290 221271857 /nfs/dbraw/zinc/27/18/57/221271857.db2.gz UIZPEXQHMIZQPQ-LJQANCHMSA-N 1 0 381.516 4.840 1 0 in-vivo GJAFRO CCCNC(=O)c1ccc2c(c1)N([C@@H](C)C[NH+]1CCCC1)c1ccccc1S2 ZINC000013888259 221293536 /nfs/dbraw/zinc/29/35/36/221293536.db2.gz KXMAIWXPZGQNCR-KRWDZBQOSA-N 1 0 395.572 4.913 1 0 in-man GJAFRO CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2-c2cccc(Cl)c2)CC1 ZINC000014959736 221320713 /nfs/dbraw/zinc/32/07/13/221320713.db2.gz AYWFFTBSKJPXKS-UHFFFAOYSA-N 1 0 395.934 4.887 1 0 GJAFRO O[C@H](c1ccccc1)[C@@H](c1ccccc1)[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000169334362 136197209 /nfs/dbraw/zinc/19/72/09/136197209.db2.gz DXCJVDYXSFRAPR-DNQXCXABSA-N 1 0 392.930 4.937 1 0 GJAFRO CCC1=NC(=O)[C@@](CC[NH+](C(C)C)C(C)C)(c2ccccc2)[C@@H]2CCCCN12 ZINC000028264516 221673125 /nfs/dbraw/zinc/67/31/25/221673125.db2.gz NRVYBHDPDIDGNN-URXFXBBRSA-N 1 0 383.580 4.637 1 0 GJAFRO CC[NH+](CC)CCNC(=O)c1ccccc1Nc1c(Cl)cccc1Cl ZINC000001634417 206389026 /nfs/dbraw/zinc/38/90/26/206389026.db2.gz LJFGNFFRBPKTIP-UHFFFAOYSA-N 1 0 380.319 4.809 1 0 GJAFRO C[C@@H]1C[N@H+](CCc2ccccc2)CC[C@@H]1N(C(=O)c1ccco1)c1ccccc1 ZINC000026730059 207317814 /nfs/dbraw/zinc/31/78/14/207317814.db2.gz FXCXOYFIDLBWSR-OFNKIYASSA-N 1 0 388.511 4.880 1 0 GJAFRO Oc1c(Cl)ccc2c1[C@@H]1c3cccc[n+]3[C@H]2CC1(c1ccoc1)c1ccoc1 ZINC000027188495 207323405 /nfs/dbraw/zinc/32/34/05/207323405.db2.gz XDFHJVDQPOYNBG-FPOVZHCZSA-O 1 0 390.846 4.944 1 0 GJAFRO Cc1ccc2[nH]c(=O)c(-c3cc(C)cc(C)c3)c(OC[C@@H]3CCC[N@@H+](C)C3)c2c1 ZINC000026577332 207316237 /nfs/dbraw/zinc/31/62/37/207316237.db2.gz MOPMOHUDZLUYLM-LJQANCHMSA-N 1 0 390.527 4.841 1 0 GJAFRO NC(=[NH2+])c1ccc2cc([C@@H]3C[C@@H]3c3ccccc3)cc(Nc3ncccn3)c2c1 ZINC000028366545 207341525 /nfs/dbraw/zinc/34/15/25/207341525.db2.gz CZRSUKWCMUIVJO-UXHICEINSA-N 1 0 379.467 4.929 1 0 GJAFRO C[NH+](C)CCCOc1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000045190759 207649578 /nfs/dbraw/zinc/64/95/78/207649578.db2.gz UQIPIQBZQBUWAE-UHFFFAOYSA-N 1 0 382.291 4.968 1 0 GJAFRO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)NCCCCCCCc1c[nH]c(N)[nH+]1 ZINC000066097791 207877983 /nfs/dbraw/zinc/87/79/83/207877983.db2.gz MWFFLLTWSZGYSC-NZSAHSFTSA-N 1 0 378.561 4.672 1 0 GJAFRO CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccn2c[nH+]cc2c1 ZINC000096284216 208302800 /nfs/dbraw/zinc/30/28/00/208302800.db2.gz XHDKJGIOKHXSGM-SFHVURJKSA-N 1 0 376.485 4.588 1 0 GJAFRO C[N@H+]1[C@@H]2CC[C@H]1C[C@H](N(c1ccccc1)c1ccc(C(=O)N3CCCC3)cc1)C2 ZINC000100759568 208381366 /nfs/dbraw/zinc/38/13/66/208381366.db2.gz QANVKGAEBNRIDN-BKFWDETESA-N 1 0 389.543 4.686 1 0 GJAFRO O=C(Nc1ccccc1)N1C[C@@H]2[NH2+][C@H](C1)[C@@H]2c1ccc(/C=C/c2ccccc2)cc1 ZINC000100101600 208371829 /nfs/dbraw/zinc/37/18/29/208371829.db2.gz ODCBNSLJZZSZIE-VVVPJILLSA-N 1 0 395.506 4.829 1 0 GJAFRO O[C@@H]1CCCc2[nH+]c3ccccc3c(NCc3c(F)c(F)c(F)c(F)c3F)c21 ZINC000014946517 221318788 /nfs/dbraw/zinc/31/87/88/221318788.db2.gz SHMLXHJDPNXDDR-CYBMUJFWSA-N 1 0 394.343 4.912 1 0 GJAFRO CCCN(CCC)[C@]1(C[NH+](CCC)CCC)COc2cccc(OC)c2C1 ZINC000026018746 221635745 /nfs/dbraw/zinc/63/57/45/221635745.db2.gz IVNWUIYPKNHGSZ-HSZRJFAPSA-N 1 0 376.585 4.613 1 0 GJAFRO C[NH+](C)[C@@H]1CCN(c2ccc(NC(=O)c3ccc(-c4cccs4)cc3)cc2)C1 ZINC000028123329 221667917 /nfs/dbraw/zinc/66/79/17/221667917.db2.gz HWUVUDSVXXNMRO-OAQYLSRUSA-N 1 0 391.540 4.808 1 0 GJAFRO Brc1cccc(C[NH2+]CCCNc2nc3ccccc3s2)c1 ZINC000084634486 222318408 /nfs/dbraw/zinc/31/84/08/222318408.db2.gz GRIQZISSJACYOF-UHFFFAOYSA-N 1 0 376.323 4.651 1 0 GJAFRO OC[C@H]1Nc2ccc(-c3ccccc3)cc2[C@H]2[C@@H]1CC[N@@H+]2Cc1ccc(F)cc1 ZINC000095877410 222360367 /nfs/dbraw/zinc/36/03/67/222360367.db2.gz WREHTNPVNDWWAK-NQHRYMMQSA-N 1 0 388.486 4.842 1 0 GJAFRO c1ccc(C[NH+]2CCC(CCNc3cc4c(nn3)-c3ccccc3CC4)CC2)cc1 ZINC000013863626 581091196 /nfs/dbraw/zinc/09/11/96/581091196.db2.gz VXTOUZSUPQQPPE-UHFFFAOYSA-N 1 0 398.554 4.956 1 0 GJAFRO NC(=[NH2+])c1ccc2cc([C@@H]3C[C@H]3c3ccccc3)cc(Nc3ncccn3)c2c1 ZINC000058538677 581097256 /nfs/dbraw/zinc/09/72/56/581097256.db2.gz CZRSUKWCMUIVJO-PMACEKPBSA-N 1 0 379.467 4.929 1 0 GJAFRO