smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 ZINC000004733551 194394083 /nfs/dbraw/zinc/39/40/83/194394083.db2.gz WJXGSHVHMQUOOG-XZOQPEGZSA-N 1 0 454.571 2.857 3 0 JFAFRO CC[NH+](CC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccnc1 ZINC000004733559 194393948 /nfs/dbraw/zinc/39/39/48/194393948.db2.gz WJXGSHVHMQUOOG-GOTSBHOMSA-N 1 0 454.571 2.857 3 0 JFAFRO COc1cc(-c2nc3cc(N4CC[NH+](C)CC4)ccc3[nH]2)c(OC)c2nc(COC(C)=O)[nH]c21 ZINC000001658054 562922797 /nfs/dbraw/zinc/92/27/97/562922797.db2.gz GVKIVSQWTAGXKY-UHFFFAOYSA-N 1 0 464.526 2.938 1 0 JFAFRO NC(=[NH2+])c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1 ZINC000002047636 562924673 /nfs/dbraw/zinc/92/46/73/562924673.db2.gz VXONTEUOQXFJJS-UHFFFAOYSA-N 1 0 462.984 2.872 1 0 in-vivo JFAFRO CC[NH+](CC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000004101739 562932468 /nfs/dbraw/zinc/93/24/68/562932468.db2.gz MJRVBXPSNXRVFC-RPWUZVMVSA-N 1 0 451.567 2.999 3 0 JFAFRO COc1cccc(Cn2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CC[NH2+]CC4)nc32)c1 ZINC000004239141 562933062 /nfs/dbraw/zinc/93/30/62/562933062.db2.gz DSPFSVGLZGLFSG-UHFFFAOYSA-N 1 0 481.560 2.812 1 0 JFAFRO C[NH+](C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn43)n2)cc1 ZINC000006716036 562938104 /nfs/dbraw/zinc/93/81/04/562938104.db2.gz WVRQXMMOQUSLPJ-UHFFFAOYSA-N 1 0 451.556 2.765 1 0 JFAFRO CC[C@@]1(C2CC[NH+](Cc3ccccn3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O ZINC000011995556 562958220 /nfs/dbraw/zinc/95/82/20/562958220.db2.gz FZWNMHWCZGKZRC-NLFFAJNJSA-N 1 0 450.539 2.834 1 0 JFAFRO CC[C@]1(C2CC[NH+](Cc3ccccn3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O ZINC000011995557 562958274 /nfs/dbraw/zinc/95/82/74/562958274.db2.gz FZWNMHWCZGKZRC-CJFMBICVSA-N 1 0 450.539 2.834 1 0 JFAFRO COc1ccc(C(N)=[NH2+])cc1/C=C\C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1 ZINC000013442341 562963583 /nfs/dbraw/zinc/96/35/83/562963583.db2.gz DYUWTORSPIIWQO-LCYFTJDESA-N 1 0 450.520 2.946 1 0 JFAFRO NC(=[NH2+])c1cccc(/C(CO)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000013442384 562963586 /nfs/dbraw/zinc/96/35/86/562963586.db2.gz QOQPTMADEXJLGN-XUTLUUPISA-N 1 0 468.510 2.597 1 0 JFAFRO COc1ccc(/C=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1C(N)=[NH2+] ZINC000013442339 562963611 /nfs/dbraw/zinc/96/36/11/562963611.db2.gz CWCPLGMTUAXHTG-QPEQYQDCSA-N 1 0 450.520 2.946 1 0 JFAFRO C[N@H+]([C@@H](CCC(=O)[O-])C(=O)N1CCCC[C@H]1CCOC1CCN(C(N)=[NH2+])CC1)C1CCCCC1 ZINC000013473960 562966548 /nfs/dbraw/zinc/96/65/48/562966548.db2.gz HCHRFTFHZHSKTG-UNMCSNQZSA-N 1 0 479.666 2.630 1 0 JFAFRO C[C@H](c1cccc(C(N)=[NH2+])c1)[C@@H]1CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O ZINC000013487191 562967632 /nfs/dbraw/zinc/96/76/32/562967632.db2.gz DVANDAKAVGMKBS-VFNWGFHPSA-N 1 0 476.558 2.968 1 0 JFAFRO [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCc2n[nH]cc2C1)C(c1ccccc1)c1ccccc1 ZINC000013488040 562968055 /nfs/dbraw/zinc/96/80/55/562968055.db2.gz RNEHYHAJCZTRLI-VFHOHQAYSA-N 1 0 471.605 2.781 1 0 JFAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)c1nc2ccccc2s1 ZINC000013526068 562971410 /nfs/dbraw/zinc/97/14/10/562971410.db2.gz HXZRXFMFWPBVCY-OALUTQOASA-N 1 0 492.605 2.532 1 0 JFAFRO [NH3+]CCCCCNC(=O)CN1CCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000013588638 562977675 /nfs/dbraw/zinc/97/76/75/562977675.db2.gz FYBXPEOTHOMWQT-QHCPKHFHSA-N 1 0 450.583 2.710 1 0 JFAFRO [NH3+]Cc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)CCCCc3ccccc3)C2=O)c1 ZINC000013588683 562977766 /nfs/dbraw/zinc/97/77/66/562977766.db2.gz ZJLZERATCUXGCB-HSZRJFAPSA-N 1 0 450.583 2.994 1 0 JFAFRO COC(=O)[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(C(N)=[NH2+])cc1 ZINC000013643182 562980354 /nfs/dbraw/zinc/98/03/54/562980354.db2.gz NXJQSTSGZAVTTM-OAQYLSRUSA-N 1 0 486.528 2.867 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CS(=O)(=O)c3ccccc32)CC1 ZINC000013687603 562984619 /nfs/dbraw/zinc/98/46/19/562984619.db2.gz DVFXMCKENFZRHS-JOCHJYFZSA-N 1 0 497.661 2.579 1 0 JFAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](c2cccnc2)c2ccc3c(c2)OCO3)CC1 ZINC000013766228 562990646 /nfs/dbraw/zinc/99/06/46/562990646.db2.gz KVIUJYWANGOCNH-GZAPNMDCSA-N 1 0 478.593 2.957 1 0 JFAFRO NC(=[NH2+])c1cccc(CN2CCCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1 ZINC000013800229 562993843 /nfs/dbraw/zinc/99/38/43/562993843.db2.gz SAVBBWVDUPDZIX-QFIPXVFZSA-N 1 0 450.564 2.983 1 0 JFAFRO COc1ccccc1-c1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cccc(C(N)=[NH2+])c3)C2=O)cc1 ZINC000013800263 562993902 /nfs/dbraw/zinc/99/39/02/562993902.db2.gz WAKHYEXESZKKAD-QFIPXVFZSA-N 1 0 478.574 2.726 1 0 JFAFRO CN(CCO)C(=O)CCOc1ccccc1C[NH2+]C[C@@H](O)c1cc(Br)cs1 ZINC000014966983 563009408 /nfs/dbraw/zinc/00/94/08/563009408.db2.gz CYMBXGNSMUOGBA-MRXNPFEDSA-N 1 0 457.390 2.553 1 0 JFAFRO CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1ccc(NC(=O)COc2cccc(C(N)=[NH2+])c2)cc1 ZINC000026383035 563026920 /nfs/dbraw/zinc/02/69/20/563026920.db2.gz LCSLCHZLVKSPQP-HXUWFJFHSA-N 1 0 466.538 2.934 1 0 JFAFRO NC(=[NH2+])Nc1ccc(CNC(=O)N2CCN(C(=O)NCCCCc3ccccc3)CC2)cc1 ZINC000026391082 563027152 /nfs/dbraw/zinc/02/71/52/563027152.db2.gz DWHAWWHOBXRQTJ-UHFFFAOYSA-N 1 0 451.575 2.552 1 0 JFAFRO C[NH+](C)CCN1C(=O)C(c2c[nH]c3ccccc23)=C(c2cn(CCOCCO)c3ccccc23)C1=O ZINC000026643997 563031638 /nfs/dbraw/zinc/03/16/38/563031638.db2.gz DUGLQHKYJSEZHT-UHFFFAOYSA-N 1 0 486.572 2.973 1 0 JFAFRO NC(=[NH2+])c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)c1 ZINC000026935006 563037452 /nfs/dbraw/zinc/03/74/52/563037452.db2.gz SHAPLXCLVYRXBM-JOCHJYFZSA-N 1 0 450.564 2.636 1 0 JFAFRO CCCC[NH2+]CCc1c2c(nc3cc4c(cc31)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000026947379 563037822 /nfs/dbraw/zinc/03/78/22/563037822.db2.gz HSIOCZGVPLBDQS-MHZLTWQESA-N 1 0 491.544 2.741 1 0 JFAFRO COc1ccc([C@H]([NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)N(C)c2ccccc2)cc1 ZINC000027102524 563040048 /nfs/dbraw/zinc/04/00/48/563040048.db2.gz SJTVHJUFQDROJV-ZEQRLZLVSA-N 1 0 499.589 2.800 1 0 JFAFRO Cc1cccc(OC[C@@H](O)C[NH2+]CCC(=O)Nc2ccc(C3=NNC(=O)C[C@@H]3C)cc2)c1C ZINC000027108616 563040532 /nfs/dbraw/zinc/04/05/32/563040532.db2.gz LFESZVLGMHFUMU-UWJYYQICSA-N 1 0 452.555 2.522 1 0 JFAFRO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12 ZINC000027523580 563045276 /nfs/dbraw/zinc/04/52/76/563045276.db2.gz NGGJIUOECIKQHE-MDNUFGMLSA-N 1 0 459.550 2.539 1 0 JFAFRO NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)c1 ZINC000027763821 563051576 /nfs/dbraw/zinc/05/15/76/563051576.db2.gz IBWGEULGEOTIMC-XMMPIXPASA-N 1 0 455.562 2.786 1 0 JFAFRO NC(=[NH2+])c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1 ZINC000027854664 563051970 /nfs/dbraw/zinc/05/19/70/563051970.db2.gz GNIAQZVGIBOOFV-DEOSSOPVSA-N 1 0 492.601 2.595 1 0 JFAFRO [NH3+][C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](OC(=O)Nc2ccc(I)cc2)C1 ZINC000027994478 563054088 /nfs/dbraw/zinc/05/40/88/563054088.db2.gz KDGSVHGIVBVYFE-WQVCFCJDSA-N 1 0 457.312 2.958 1 0 JFAFRO Clc1ccc(N2CCN(c3nc(OCCc4ccccc4)nc(N4CC[NH2+]CC4)n3)CC2)cc1 ZINC000028001419 563054300 /nfs/dbraw/zinc/05/43/00/563054300.db2.gz MZJXUFGCLYJUFV-UHFFFAOYSA-N 1 0 480.016 2.883 1 0 JFAFRO N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)[C@@H]([NH3+])c2ccccc2)cc1 ZINC000028118306 563056631 /nfs/dbraw/zinc/05/66/31/563056631.db2.gz WRSODZVLMZXXCP-QHCPKHFHSA-N 1 0 483.638 2.619 1 0 JFAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(F)c1)N(C)[C@@H]2c1cccc(F)c1 ZINC000028118228 563056636 /nfs/dbraw/zinc/05/66/36/563056636.db2.gz FULKUASFWUWDLU-OUYJLQGDSA-N 1 0 472.488 2.526 1 0 JFAFRO C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=Cc1nn[nH]n1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028365528 563061931 /nfs/dbraw/zinc/06/19/31/563061931.db2.gz DMLXPXCRKYAYID-XVDNVSJYSA-N 1 0 483.661 2.793 1 0 JFAFRO COc1cc2c(cc1OCC[NH+]1CCCC1)ncnc2N1CCN(C(=S)NCc2ccco2)CC1 ZINC000028369535 563062254 /nfs/dbraw/zinc/06/22/54/563062254.db2.gz QDNGKAIMLVVUPN-UHFFFAOYSA-N 1 0 496.637 2.903 1 0 JFAFRO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028639581 563072070 /nfs/dbraw/zinc/07/20/70/563072070.db2.gz HRBJTQHWMNWKIR-HXUWFJFHSA-N 1 0 452.530 2.872 1 0 JFAFRO CC[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028639584 563072107 /nfs/dbraw/zinc/07/21/07/563072107.db2.gz HRBJTQHWMNWKIR-FQEVSTJZSA-N 1 0 452.530 2.872 1 0 JFAFRO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]23)cc1 ZINC000028756841 563077779 /nfs/dbraw/zinc/07/77/79/563077779.db2.gz BEAXCSFDOBZBOP-QKNQBKEWSA-N 1 0 462.616 2.850 1 0 JFAFRO Cc1ccc(C[NH2+]C[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CC2)c(C)c1 ZINC000028952363 563087566 /nfs/dbraw/zinc/08/75/66/563087566.db2.gz KLSWMLOBDUZIGN-NRFANRHFSA-N 1 0 490.526 2.605 1 0 JFAFRO COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(=O)(=O)c2ccccc2)c1 ZINC000028968556 563089593 /nfs/dbraw/zinc/08/95/93/563089593.db2.gz OLRYMFHWXMXJKV-IZZNHLLZSA-N 1 0 496.629 2.737 1 0 JFAFRO CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(F)cc2c(C[n+]2ccccc2)c1C3 ZINC000029127212 563095533 /nfs/dbraw/zinc/09/55/33/563095533.db2.gz RQKGOJUVJDRXFV-MHZLTWQESA-N 1 0 472.496 2.945 1 0 JFAFRO O=C(Cc1cccs1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000029132270 563097321 /nfs/dbraw/zinc/09/73/21/563097321.db2.gz WRHNLIOZZWRRPX-MFYLVTQTSA-N 1 0 466.603 2.745 1 0 JFAFRO CN(C)c1cccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)c1 ZINC000029132699 563097359 /nfs/dbraw/zinc/09/73/59/563097359.db2.gz RMQSHJZEEHRRBV-BJPCFZSKSA-N 1 0 489.616 2.821 1 0 JFAFRO O=C(COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1)NCCOc1ccccc1 ZINC000029474028 563104804 /nfs/dbraw/zinc/10/48/04/563104804.db2.gz CXBYCGFEGIBFMK-QFIPXVFZSA-N 1 0 480.561 2.669 1 0 JFAFRO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC[NH2+]C(C)(CO)CO ZINC000029551999 563106354 /nfs/dbraw/zinc/10/63/54/563106354.db2.gz YVOYJUFXYUNMMY-UHFFFAOYSA-N 1 0 450.898 2.886 1 0 JFAFRO C[NH+]1CCN(CCCNc2nccc(-c3c4ccc(C(N)=O)cn4nc3-c3ccc(F)cc3)n2)CC1 ZINC000035953072 563121532 /nfs/dbraw/zinc/12/15/32/563121532.db2.gz CMQTUFCESWSGOG-UHFFFAOYSA-N 1 0 488.571 2.746 1 0 JFAFRO CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)(C(C)C)C1 ZINC000035953258 563121584 /nfs/dbraw/zinc/12/15/84/563121584.db2.gz WUEQPQSUWDSVRO-KCESLBEFSA-N 1 0 499.578 2.732 1 0 JFAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)[C@@H]2CCC(=O)N2C(=O)C2CCCCC2)CC1 ZINC000036248179 563125017 /nfs/dbraw/zinc/12/50/17/563125017.db2.gz HOPXAELUCJTOFM-QHCPKHFHSA-N 1 0 484.641 2.812 1 0 in-vitro JFAFRO COc1cc2c(cc1OC)C[N@H+](CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)[C@@H](C)C2 ZINC000038461400 563134651 /nfs/dbraw/zinc/13/46/51/563134651.db2.gz CQSMMVCSCDSVCG-AWEZNQCLSA-N 1 0 474.525 2.780 1 0 JFAFRO CC(C)(C)OC(=O)N1CCC(C[NH2+]C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000040393087 563138262 /nfs/dbraw/zinc/13/82/62/563138262.db2.gz CGRNHVHFGYXXFJ-JOCHJYFZSA-N 1 0 451.518 2.681 1 0 JFAFRO Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C[C@H]([NH3+])Cc3cc(F)c(F)cc3F)CC2)cc1 ZINC000040411612 563140879 /nfs/dbraw/zinc/14/08/79/563140879.db2.gz AARNOCAMFKCGLS-QGZVFWFLSA-N 1 0 469.529 2.595 1 0 JFAFRO COc1cc2c(cc1OC)[C@H](CC(=O)NCCCC[NH3+])N(S(=O)(=O)c1ccc(C)cc1)CC2 ZINC000040424427 563142817 /nfs/dbraw/zinc/14/28/17/563142817.db2.gz SXONRKDKPFSHCC-NRFANRHFSA-N 1 0 475.611 2.546 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(Cc3ccccc3[C@@H]2O)C1 ZINC000040465593 563144236 /nfs/dbraw/zinc/14/42/36/563144236.db2.gz WNXHVIVAWAFYPD-FMGHJNRGSA-N 1 0 474.605 2.831 1 0 JFAFRO C[N@H+](CCCCc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000040466845 563144334 /nfs/dbraw/zinc/14/43/34/563144334.db2.gz IRGQJBWWKKLCJN-UHFFFAOYSA-N 1 0 453.630 2.927 1 0 JFAFRO COc1cc(-n2cccn2)ccc1N1CCc2c1[nH+]c(C)cc2-n1ccc(-n2cc[nH]c2=O)n1 ZINC000040847166 563149353 /nfs/dbraw/zinc/14/93/53/563149353.db2.gz PFNPBWMAIAIAPU-UHFFFAOYSA-N 1 0 454.494 2.943 1 0 JFAFRO CC(C)=CCN1C([C@@H]2CC[C@H]3[NH2+]CC[C@H]32)=N[C@H]2[C@@H]1C(=O)N(CC(=O)c1ccccc1)C(=O)N2C ZINC000040862390 563150317 /nfs/dbraw/zinc/15/03/17/563150317.db2.gz IGPMAWDBGXRVEJ-IOMOABAZSA-N 1 0 463.582 2.526 1 0 JFAFRO O=C(NC1Cc2ccccc2C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2[N@@H+]1CC1CCCCC1 ZINC000040877188 563152486 /nfs/dbraw/zinc/15/24/86/563152486.db2.gz FOLIXAZTZVFYSM-JUIYCPNDSA-N 1 0 461.606 2.676 1 0 JFAFRO COc1cc(OC)c2c(c1)n(C)c(-c1ccc(OCCCN3CC[NH+](C)CC3)c(N)c1)cc2=O ZINC000040898655 563154295 /nfs/dbraw/zinc/15/42/95/563154295.db2.gz OQSICISUTARPLJ-UHFFFAOYSA-N 1 0 466.582 2.821 1 0 JFAFRO C[C@H]([NH3+])C(=O)NCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2F)cs1 ZINC000040914539 563155268 /nfs/dbraw/zinc/15/52/68/563155268.db2.gz LUIATCVINAJGQR-NSHDSACASA-N 1 0 469.464 2.985 1 0 JFAFRO CC(C)(C)Nc1ncccc1C(=O)NCCN1CCC[N@H+](C[C@@H]2COc3ccccc3O2)CC1 ZINC000040916745 563155744 /nfs/dbraw/zinc/15/57/44/563155744.db2.gz IPSCUIDJZTXJJO-HXUWFJFHSA-N 1 0 467.614 2.870 1 0 JFAFRO COc1ccc2ncc(F)c(CCN3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5oc(=O)ccc5c4)C3)c2n1 ZINC000045190961 563175710 /nfs/dbraw/zinc/17/57/10/563175710.db2.gz PHXIZJBFDRGEDE-PGRDOPGGSA-N 1 0 478.524 2.509 1 0 JFAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)c4ccc(OC)c(N)c4)CC3)c2c1 ZINC000045228693 563180546 /nfs/dbraw/zinc/18/05/46/563180546.db2.gz QGRFZPKBKSGVIB-QHCPKHFHSA-N 1 0 450.539 2.762 1 0 JFAFRO Cn1c2nc3n(cc(-c4ccccc4)n3CCC[NH+]3CCN(c4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000045253989 563182292 /nfs/dbraw/zinc/18/22/92/563182292.db2.gz GANDOFQJHIQVLA-UHFFFAOYSA-N 1 0 497.603 2.566 1 0 JFAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@]1(c2cccc(-n3cccn3)c2)CCCOC1 ZINC000045283676 563183457 /nfs/dbraw/zinc/18/34/57/563183457.db2.gz WYAJCDWGUPQGAC-JIMJEQGWSA-N 1 0 484.547 2.854 1 0 JFAFRO C[NH+]1CCN(c2nc3ccc(Cl)cc3c(NCCS(=O)(=O)Nc3ccccc3)n2)CC1 ZINC000045338059 563190735 /nfs/dbraw/zinc/19/07/35/563190735.db2.gz NZJWHALWWHWBKF-UHFFFAOYSA-N 1 0 460.991 2.889 1 0 JFAFRO COc1cc2nc(N3CCC([NH+]4CCCC4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000045498556 563196283 /nfs/dbraw/zinc/19/62/83/563196283.db2.gz LZVUOUMRNBMWLB-IBGZPJMESA-N 1 0 468.602 2.792 1 0 JFAFRO Cc1nn(CCOCC(F)(F)F)c2c1nc(N1CC[NH2+]CC1)nc2Nc1cccc(C)n1 ZINC000049089039 563201772 /nfs/dbraw/zinc/20/17/72/563201772.db2.gz IVAPPJUVOQYBHT-UHFFFAOYSA-N 1 0 450.469 2.570 1 0 JFAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C ZINC000059201491 563208918 /nfs/dbraw/zinc/20/89/18/563208918.db2.gz SOWOWEPRDWOROA-PMOQBDJRSA-N 1 0 464.610 2.632 1 0 JFAFRO CCc1nc2ccc(C(=O)N3CCN(C(C)=O)CC3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061902912 563210024 /nfs/dbraw/zinc/21/00/24/563210024.db2.gz FWCUOPVVZDIXBT-UHFFFAOYSA-N 1 0 456.635 2.615 3 0 JFAFRO C[NH2+][C@H](CCO)Oc1ccc(CC[C@@H](O)CC(=O)CCc2ccc(O)c(OC)c2)cc1OC ZINC000085626710 291484347 /nfs/dbraw/zinc/48/43/47/291484347.db2.gz JITVBCJLUPSDDU-NLFFAJNJSA-N 1 0 461.555 2.602 1 0 biogenic,in-vitro JFAFRO CC[N@@H+]1C[C@@H]2CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](OC(C)=O)(C[C@H]6OC)[C@@H](C[C@H]23)[C@@H]14 ZINC000085487101 560076101 /nfs/dbraw/zinc/07/61/01/560076101.db2.gz BBSDIDRWIOUQCQ-SQCLBQAOSA-N 1 0 461.599 2.656 1 0 biogenic,in-vitro JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(CC(=O)c3ccccc3O2)C1 ZINC000001545735 562921005 /nfs/dbraw/zinc/92/10/05/562921005.db2.gz KXMBIAQXUZZYJL-SKCUWOTOSA-N 1 0 488.588 2.959 1 0 JFAFRO CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)[NH3+] ZINC000003813327 562928809 /nfs/dbraw/zinc/92/88/09/562928809.db2.gz XADPPDMHSMASPD-DHIUTWEWSA-N 1 0 478.593 2.613 1 0 JFAFRO C[NH+]1CCN(c2ccccc2NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1 ZINC000004001671 562931836 /nfs/dbraw/zinc/93/18/36/562931836.db2.gz UFZPJWSRQPFWOC-UHFFFAOYSA-N 1 0 454.596 2.928 3 0 JFAFRO NC(=[NH2+])c1cccc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000003994539 562931858 /nfs/dbraw/zinc/93/18/58/562931858.db2.gz SPIKQPNIMADOAR-NRFANRHFSA-N 1 0 491.573 2.528 1 0 JFAFRO COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CC[NH2+]CC4)nc32)c1 ZINC000004238633 562932931 /nfs/dbraw/zinc/93/29/31/562932931.db2.gz KHYYVRIEKYBOIM-UHFFFAOYSA-N 1 0 462.941 2.973 1 0 JFAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(=O)c(NC3CCC3)nc(Cl)c2-c2cccc(O)c2)cc1 ZINC000013527098 562971698 /nfs/dbraw/zinc/97/16/98/562971698.db2.gz NXGGVLXRNBCAHC-UHFFFAOYSA-N 1 0 480.956 2.834 1 0 JFAFRO COc1cc2[nH]c(=O)n([C@@H]3CCC[N@H+](CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC ZINC000013558914 562974498 /nfs/dbraw/zinc/97/44/98/562974498.db2.gz QXUIASOSEIHLRS-MRXNPFEDSA-N 1 0 483.521 2.542 1 0 JFAFRO CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCC[N@H+](C)CC3)n2)c1 ZINC000013586099 562976542 /nfs/dbraw/zinc/97/65/42/562976542.db2.gz CFXVMISMBBBSCO-UHFFFAOYSA-N 1 0 470.622 2.839 1 0 JFAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2cccnc21 ZINC000013641355 562980152 /nfs/dbraw/zinc/98/01/52/562980152.db2.gz LYVNATMQLOTRIG-NVQXNPDNSA-N 1 0 476.964 2.717 1 0 JFAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2cnccc21 ZINC000013641366 562980204 /nfs/dbraw/zinc/98/02/04/562980204.db2.gz YOVRRAIKWUSKHH-OZXSUGGESA-N 1 0 476.964 2.717 1 0 JFAFRO O=c1ccn([C@H]2C[C@H](O)[C@@H](C[NH2+]C(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 ZINC000013673354 562982859 /nfs/dbraw/zinc/98/28/59/562982859.db2.gz TUZNCXRMWDUVNX-BFLUCZKCSA-N 1 0 469.541 2.767 1 0 in-vitro JFAFRO COc1cc(F)ccc1N1CC[NH+](CCCNc2c3c(C)nn(C)c3ncc2C(=O)N(C)C)CC1 ZINC000013764600 562990570 /nfs/dbraw/zinc/99/05/70/562990570.db2.gz JEHYIUUKVDHKND-UHFFFAOYSA-N 1 0 483.592 2.750 1 0 JFAFRO CC(=[NH2+])N1CCC(Oc2ccc([C@@H](Oc3ccc4c(c3)CN(C(N)=[NH2+])CC4)C(=O)[O-])cc2)CC1 ZINC000013782208 562992425 /nfs/dbraw/zinc/99/24/25/562992425.db2.gz HDBKVGRWBKUKBB-HSZRJFAPSA-N 1 0 465.554 2.983 1 0 JFAFRO CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NCc3ccccn3)cn2)CC1 ZINC000013818481 562996907 /nfs/dbraw/zinc/99/69/07/562996907.db2.gz PHMRIXNMJHFHLG-UHFFFAOYSA-N 1 0 459.554 2.584 1 0 JFAFRO C/C(c1cc(CNC(=O)CC[NH+]2CCCCC2)c[nH]1)=C1\c2cc(NC(N)=O)ccc2NC1=O ZINC000014962766 563008546 /nfs/dbraw/zinc/00/85/46/563008546.db2.gz UKOYDWAFPPPEKW-JCMHNJIXSA-N 1 0 450.543 2.880 1 0 JFAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC[NH2+]CCN(C)C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000022940564 563019604 /nfs/dbraw/zinc/01/96/04/563019604.db2.gz DSLLYIHJPHJURD-GPSVJYLHSA-N 1 0 498.576 2.698 1 0 JFAFRO CN1CC[NH+]=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4[nH]3)CC2)cc1 ZINC000026170669 563023307 /nfs/dbraw/zinc/02/33/07/563023307.db2.gz JETOBWBNEAIBJI-UHFFFAOYSA-N 1 0 485.997 2.660 1 0 JFAFRO CN(C)C(=[NH2+])c1ccc(CN2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2=O)cc1 ZINC000026177084 563023522 /nfs/dbraw/zinc/02/35/22/563023522.db2.gz PCEZACMZJOECFX-UHFFFAOYSA-N 1 0 473.986 2.741 1 0 JFAFRO CN1CC[NH+]=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1 ZINC000026178549 563023635 /nfs/dbraw/zinc/02/36/35/563023635.db2.gz XXRNLIZHYPRZMD-UHFFFAOYSA-N 1 0 485.997 2.660 1 0 JFAFRO CCS(=O)(=O)NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000026576388 563030599 /nfs/dbraw/zinc/03/05/99/563030599.db2.gz YCVNHWYLBQHDNJ-UHFFFAOYSA-N 1 0 454.040 2.637 1 0 JFAFRO CC(C)[C@@H](NC(=O)c1cccc(C(N)=[NH2+])c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1 ZINC000026748066 563035067 /nfs/dbraw/zinc/03/50/67/563035067.db2.gz APAWDSLNWRMJAD-JOCHJYFZSA-N 1 0 493.589 2.678 1 0 JFAFRO COc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1N1CC[NH2+]CC1 ZINC000027651330 563048586 /nfs/dbraw/zinc/04/85/86/563048586.db2.gz JAMPQSRVTCTOFM-UHFFFAOYSA-N 1 0 473.336 2.510 1 0 JFAFRO CCOC(=O)C1=C(COCC[NH2+][C@H](C)C(N)=O)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000027656907 563049333 /nfs/dbraw/zinc/04/93/33/563049333.db2.gz XUOMKISHGBYLJC-BGYCYCQNSA-N 1 0 479.961 2.611 1 0 JFAFRO CCCCN(C)C(=O)[C@H](Cc1ccc(C(=[NH2+])NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000027714209 563049992 /nfs/dbraw/zinc/04/99/92/563049992.db2.gz JZVZPLSEZWZCNP-QHCPKHFHSA-N 1 0 481.622 2.777 1 0 JFAFRO O=C1NC(=O)[C@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)COc4ccccc4)CC3)cc2)S1 ZINC000027861499 563052193 /nfs/dbraw/zinc/05/21/93/563052193.db2.gz PHWRVDBDMGQAGS-UNMCSNQZSA-N 1 0 455.580 2.579 1 0 JFAFRO COC(=O)c1ccccc1S(=O)(=O)Oc1cc(C)cc(OCC2CCN(C(N)=[NH2+])CC2)c1 ZINC000027900480 563053344 /nfs/dbraw/zinc/05/33/44/563053344.db2.gz BQNGEKYQVAXLIJ-UHFFFAOYSA-N 1 0 461.540 2.534 1 0 JFAFRO NS(=O)(=O)c1ccc(CN2CCC[N@H+](CC[C@@](O)(c3ccccc3)c3cccc(O)c3)CC2)cc1 ZINC000028378907 563062817 /nfs/dbraw/zinc/06/28/17/563062817.db2.gz YJDWKZUPERRHIJ-HHHXNRCGSA-N 1 0 495.645 2.874 1 0 JFAFRO CN(C)C(=O)[C@@H](c1ccc(-c2cccc(-[n+]3ccccc3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000028473724 563065703 /nfs/dbraw/zinc/06/57/03/563065703.db2.gz ISFAHDDDBBMNOC-HVCNVCAESA-N 1 0 461.561 2.700 1 0 JFAFRO C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccn3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 ZINC000028825109 563082139 /nfs/dbraw/zinc/08/21/39/563082139.db2.gz YMJBTQYGRSYEME-QUGAMOGWSA-N 1 0 474.561 2.945 1 0 JFAFRO Cc1ccc(C[NH2+]C[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1 ZINC000028952386 563087536 /nfs/dbraw/zinc/08/75/36/563087536.db2.gz MSSFMRMRFNNUBX-FQEVSTJZSA-N 1 0 492.542 2.933 1 0 JFAFRO CCNC(=O)[C@@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)[C@@H](C)[NH2+]Cc1ccc(C)cc1C ZINC000028952351 563087572 /nfs/dbraw/zinc/08/75/72/563087572.db2.gz RNGBECAFIOPBQI-VGSWGCGISA-N 1 0 492.542 2.851 1 0 JFAFRO COc1cc2c(cc1N1CC[NH2+]CC1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2 ZINC000028960763 563088981 /nfs/dbraw/zinc/08/89/81/563088981.db2.gz IWNNRYHZLPQCIQ-UHFFFAOYSA-N 1 0 456.593 2.980 1 0 JFAFRO CCC[C@@H](C)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1 ZINC000028968577 563089537 /nfs/dbraw/zinc/08/95/37/563089537.db2.gz QTSJSLQPUUQLOW-DCEDVJGZSA-N 1 0 490.666 2.867 1 0 JFAFRO CCc1cc(NC(=O)N[C@H](C)[C@@H](O)C[NH2+]CCCc2ccc(F)cc2)cc(-c2nnnn2C)c1 ZINC000029039063 563091070 /nfs/dbraw/zinc/09/10/70/563091070.db2.gz UUGSRAAISBMNHE-ZHRRBRCNSA-N 1 0 469.565 2.672 1 0 JFAFRO C[NH2+]CC(=O)Nc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 ZINC000029048273 563092709 /nfs/dbraw/zinc/09/27/09/563092709.db2.gz CSJHAJDJDVOIIA-RUZDIDTESA-N 1 0 494.502 2.743 1 0 JFAFRO C[NH2+]CCc1cn(C2=C(c3c[nH]c4ccc(C(=O)N(C)C)cc43)C(=O)NC2=O)c2ccccc12 ZINC000029125414 563094671 /nfs/dbraw/zinc/09/46/71/563094671.db2.gz OVLKYTLDYIZWPD-UHFFFAOYSA-N 1 0 455.518 2.611 1 0 JFAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2CCc3cc4c(cc3CC2)OCC(=O)N4)n1C ZINC000029127178 563095504 /nfs/dbraw/zinc/09/55/04/563095504.db2.gz HAJIPROMBKTILW-UHFFFAOYSA-N 1 0 454.556 2.692 1 0 JFAFRO CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 ZINC000029134552 563097895 /nfs/dbraw/zinc/09/78/95/563097895.db2.gz ICKYRZBSWWJACN-PUFOKNTESA-N 1 0 492.664 2.946 1 0 JFAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1ccc(OS(C)(=O)=O)cc1)CC2 ZINC000029251510 563099566 /nfs/dbraw/zinc/09/95/66/563099566.db2.gz CDXYAIRKZIXZPA-UHFFFAOYSA-N 1 0 490.622 2.534 1 0 JFAFRO CS(=O)(=O)NCCN([C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000029476236 563104903 /nfs/dbraw/zinc/10/49/03/563104903.db2.gz AJGBMNSETWGFFK-KNQAVFIVSA-N 1 0 498.070 2.642 1 0 JFAFRO CCS(=O)(=O)NCCN([C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccc(C)cc1 ZINC000029484349 563105484 /nfs/dbraw/zinc/10/54/84/563105484.db2.gz DTDKKHYARUVCFG-QPPBQGQZSA-N 1 0 491.679 2.687 1 0 JFAFRO O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2c(c1)CCN2 ZINC000029557660 563106703 /nfs/dbraw/zinc/10/67/03/563106703.db2.gz HLQSOZOEBJQGJG-QFIPXVFZSA-N 1 0 483.590 2.733 1 0 JFAFRO Cc1c2c(c(C)n1-c1ccccc1)c(=O)n(C)nc2OC[C@@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000031905625 563109050 /nfs/dbraw/zinc/10/90/50/563109050.db2.gz LZILRVVNLIBKFM-DEOSSOPVSA-N 1 0 487.604 2.903 1 0 JFAFRO O=S(=O)(Cc1ccccc1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1 ZINC000034801561 563115566 /nfs/dbraw/zinc/11/55/66/563115566.db2.gz CXCLGAYJHZTVLS-QHCPKHFHSA-N 1 0 456.564 2.906 1 0 JFAFRO Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)C[NH3+])CC2)c2ccccc12 ZINC000035242678 563119520 /nfs/dbraw/zinc/11/95/20/563119520.db2.gz UJTIDXNZRJUKLM-UHFFFAOYSA-N 1 0 480.590 2.629 1 0 JFAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5c(c4)NC(=O)CO5)CC3)c2c1 ZINC000038471374 563134687 /nfs/dbraw/zinc/13/46/87/563134687.db2.gz ZSFFWCNXJDGECL-DEOSSOPVSA-N 1 0 462.550 2.862 1 0 JFAFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N@H+](CC3CC3)C2)cc1 ZINC000040394940 563138928 /nfs/dbraw/zinc/13/89/28/563138928.db2.gz DPTWSDMDTMQUMF-UPVQGACJSA-N 1 0 494.592 2.902 1 0 JFAFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+][C@@H]4C[C@@H]4N3)[C@H]2SC1 ZINC000040801423 563148633 /nfs/dbraw/zinc/14/86/33/563148633.db2.gz MXWZXLNBKSKFJZ-ISJRUSPKSA-N 1 0 460.559 2.567 1 0 JFAFRO C[NH2+]CC1(c2ccc(N3CC[C@@H]4C(S(C)(=O)=O)=NN(c5ccc(OC)cc5)[C@@H]4C3=O)cc2)CC1 ZINC000040895584 563153847 /nfs/dbraw/zinc/15/38/47/563153847.db2.gz QEGUWDCBAMUNMT-VXKWHMMOSA-N 1 0 482.606 2.546 1 0 JFAFRO NS(=O)(=O)c1ccc(CCCCOCCCCCC[NH2+]C[C@H](O)c2ccc(O)c(CO)c2)cc1 ZINC000040913706 563155033 /nfs/dbraw/zinc/15/50/33/563155033.db2.gz AEALFDTWOAFNEO-VWLOTQADSA-N 1 0 494.654 2.755 1 0 JFAFRO CC1(C)Cc2nc(N3CCOc4ccc(Nc5ccc(N6CC[NH2+]CC6)nn5)cc43)sc2C(=O)N1 ZINC000040950754 563159466 /nfs/dbraw/zinc/15/94/66/563159466.db2.gz AMEKXJGPLKONNT-UHFFFAOYSA-N 1 0 492.609 2.681 1 0 JFAFRO CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CC[NH+](C)CC4)c3)nc1-2 ZINC000042201292 563162627 /nfs/dbraw/zinc/16/26/27/563162627.db2.gz LYRJEVGXXUHVHG-UHFFFAOYSA-N 1 0 474.613 2.561 1 0 JFAFRO [NH3+][C@@H](CC(=O)N1CCC[C@H]1CN(C1CC1)S(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F ZINC000043022812 563165164 /nfs/dbraw/zinc/16/51/64/563165164.db2.gz LOTNXXFJKBJHID-OCCSQVGLSA-N 1 0 487.466 2.669 1 0 JFAFRO [NH3+][C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1(C(F)(F)F)CC1)Cc1cc(F)c(F)cc1F ZINC000043061370 563165817 /nfs/dbraw/zinc/16/58/17/563165817.db2.gz YTHJXAUPNDUWBV-OLZOCXBDSA-N 1 0 451.411 2.814 1 0 JFAFRO O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]CCc1ccc(C[NH2+]CCc3ccccn3)cc1)ccc2[O-] ZINC000043171428 563168147 /nfs/dbraw/zinc/16/81/47/563168147.db2.gz LKTUCRCSDXSENT-QFIPXVFZSA-N 1 0 464.591 2.888 1 0 JFAFRO CN(c1nccc(N2CCN(Cc3cncn3Cc3ccccc3)CC2)n1)C1CC[NH+](C)CC1 ZINC000045190928 563175626 /nfs/dbraw/zinc/17/56/26/563175626.db2.gz HGORCYAFCQNIDF-UHFFFAOYSA-N 1 0 460.630 2.574 1 0 JFAFRO COc1ccc2nccc(NCC3(O)CC[NH+](C[C@@H](O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1 ZINC000045335074 563189878 /nfs/dbraw/zinc/18/98/78/563189878.db2.gz WEIVSGURIMHARU-HXUWFJFHSA-N 1 0 495.605 2.655 1 0 JFAFRO c1ccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(CN3CC[NH2+]CC3)o2)cc1 ZINC000045496593 563195819 /nfs/dbraw/zinc/19/58/19/563195819.db2.gz IEHQHTOQYXIGFH-UHFFFAOYSA-N 1 0 457.542 2.725 1 0 JFAFRO CNC(=O)CN1Cc2ccccc2N(C2CC[NH+](C3CCC(C(C)C)CC3)CC2)S1(=O)=O ZINC000049033232 563198241 /nfs/dbraw/zinc/19/82/41/563198241.db2.gz WHQPFMYEHBORQQ-UHFFFAOYSA-N 1 0 462.660 2.979 1 0 JFAFRO NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(N4CC[NH2+]CC4)cc3)ncc2c1=O ZINC000053050601 563204986 /nfs/dbraw/zinc/20/49/86/563204986.db2.gz KQKRVYHUGXKQRH-UHFFFAOYSA-N 1 0 481.560 2.522 1 0 JFAFRO Cn1c2ccc(C(N)=O)cc2c2nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3Cl)c2c1=O ZINC000059717961 563209150 /nfs/dbraw/zinc/20/91/50/563209150.db2.gz SBKVNNNINIOPNC-MRXNPFEDSA-N 1 0 464.957 2.616 1 0 JFAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 ZINC000004057138 194373165 /nfs/dbraw/zinc/37/31/65/194373165.db2.gz QVSKVHWIRBPLKY-NLSFWIRASA-N 1 0 452.555 2.610 3 0 JFAFRO CN(C)c1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)N[C@H]1CC[N@H+](C)[C@H]2CCCC[C@H]12 ZINC000012416732 522122052 /nfs/dbraw/zinc/12/20/52/522122052.db2.gz DFHQULLQMGVPFE-JLSDUUJJSA-N 1 0 457.040 2.649 2 0 JFAFRO CN(C1CCCCC1)S(=O)(=O)N1CCC[C@H](C(=O)NC2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000036146053 522412080 /nfs/dbraw/zinc/41/20/80/522412080.db2.gz LZAFQLBWTFBQAH-QFIPXVFZSA-N 1 0 476.687 2.989 1 0 JFAFRO Cc1noc2ncnc(N3CCC[C@@H](C(=O)NCCCN4CC[NH+](C5CCCCC5)CC4)C3)c12 ZINC000021533192 526688062 /nfs/dbraw/zinc/68/80/62/526688062.db2.gz MLUDHGWHJGGGMN-HXUWFJFHSA-N 1 0 469.634 2.599 1 0 JFAFRO O=C(c1ccco1)N1CCN(C(=O)c2cnn(-c3cccc(F)c3)c2C2CC[NH2+]CC2)CC1 ZINC000008595141 526828747 /nfs/dbraw/zinc/82/87/47/526828747.db2.gz WVJOOVOOWCKBLR-UHFFFAOYSA-N 1 0 451.502 2.670 3 0 JFAFRO O=C1CC2(CCCC2)[C@@H](O)C(=O)N1CCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000001545114 562920999 /nfs/dbraw/zinc/92/09/99/562920999.db2.gz JFLFNSMJIVQGSO-NRFANRHFSA-N 1 0 456.612 2.879 1 0 JFAFRO O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCC[NH+]3CCCC3)c21 ZINC000002459316 562925546 /nfs/dbraw/zinc/92/55/46/562925546.db2.gz SHDHLHGDLBZPQC-UHFFFAOYSA-N 1 0 456.406 2.512 3 0 JFAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1 ZINC000003960062 562930986 /nfs/dbraw/zinc/93/09/86/562930986.db2.gz NJUHOYLCAHNNLJ-QODFHFCMSA-N 1 0 468.642 2.844 1 0 JFAFRO Cn1c(=O)cc(OCC(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c2ccccc21 ZINC000006577442 562937802 /nfs/dbraw/zinc/93/78/02/562937802.db2.gz JRDBJZWWBJBFCB-UHFFFAOYSA-N 1 0 468.985 2.899 3 0 JFAFRO COC[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)c2ccc(OC)nc2OC)CCO3)C1 ZINC000011975675 562958046 /nfs/dbraw/zinc/95/80/46/562958046.db2.gz AZVYFEPLKCWVEM-LJQANCHMSA-N 1 0 455.555 2.992 1 0 JFAFRO Nc1ccc(C(=O)NCCNC(=O)NCCCOc2cccc(C[NH+]3CCCCC3)c2)cc1 ZINC000013456627 562965245 /nfs/dbraw/zinc/96/52/45/562965245.db2.gz XHUCBUNHANXEJT-UHFFFAOYSA-N 1 0 453.587 2.753 1 0 JFAFRO O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000013528545 562971889 /nfs/dbraw/zinc/97/18/89/562971889.db2.gz NTEVEFOEWIWAOV-UHFFFAOYSA-N 1 0 493.427 2.594 1 0 JFAFRO Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1C[NH3+] ZINC000013553588 562973448 /nfs/dbraw/zinc/97/34/48/562973448.db2.gz GLLFTKWSGWTUNM-UHFFFAOYSA-N 1 0 488.997 2.527 1 0 JFAFRO Nc1nc(NC[C@@H]2CC[C@@H]3CN(c4cc(F)cc(F)c4)CC[N@@H+]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585879 562976390 /nfs/dbraw/zinc/97/63/90/562976390.db2.gz UHIOPNXEQKHQDI-WMLDXEAASA-N 1 0 481.511 2.652 1 0 JFAFRO Nc1nc(N2CC[N@@H+]3C[C@H](COc4cccc5cnccc54)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585832 562976469 /nfs/dbraw/zinc/97/64/69/562976469.db2.gz LBDWEHSOAXQGLV-MJGOQNOKSA-N 1 0 497.563 2.889 1 0 JFAFRO O=C(CN1CCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O)NCC1CC[NH2+]CC1 ZINC000013588644 562977670 /nfs/dbraw/zinc/97/76/70/562977670.db2.gz CIPCLAWYPAQMQV-DEOSSOPVSA-N 1 0 462.594 2.580 1 0 JFAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2ncccc21 ZINC000013641372 562980231 /nfs/dbraw/zinc/98/02/31/562980231.db2.gz VUAPYCRJLHPJMB-NVQXNPDNSA-N 1 0 476.964 2.717 1 0 JFAFRO CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(ccc(O)c3CSCC[NH+](C)C)nc2-1 ZINC000013649178 562980952 /nfs/dbraw/zinc/98/09/52/562980952.db2.gz KTTXTDYMGRYEAS-VWLOTQADSA-N 1 0 481.574 2.580 1 0 JFAFRO COc1ccc2onc(N3CC[NH+](CCCCNC(=O)c4ccc5c(c4)OCO5)CC3)c2c1 ZINC000013679090 562983985 /nfs/dbraw/zinc/98/39/85/562983985.db2.gz DDFVILDYNDAEIK-UHFFFAOYSA-N 1 0 452.511 2.897 1 0 JFAFRO COC(=O)c1cc2c(ccc3c2O[C@@H](C[NH+]2CCC4(CC2)C(=O)NCN4c2ccccc2)CO3)[nH]1 ZINC000013726384 562984880 /nfs/dbraw/zinc/98/48/80/562984880.db2.gz HSOIWCPMXCWYHB-SFHVURJKSA-N 1 0 476.533 2.523 1 0 JFAFRO CC(C)OC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccc(I)cc1O)[N@@H+]2C ZINC000013779957 562991719 /nfs/dbraw/zinc/99/17/19/562991719.db2.gz ZBVHUAVLYQHNQZ-JSQNDZKTSA-N 1 0 473.307 2.957 1 0 JFAFRO CCOc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(N)=[NH2+])c4)C3=O)cc2c1 ZINC000013800241 562993850 /nfs/dbraw/zinc/99/38/50/562993850.db2.gz BXYKBEDSUVJZNR-QFIPXVFZSA-N 1 0 466.563 2.602 1 0 JFAFRO COc1ccc2ccc(S(=O)(=O)N(C)[C@@H]3CCN(Cc4cccc(C(N)=[NH2+])c4)C3=O)cc2c1 ZINC000013800275 562993867 /nfs/dbraw/zinc/99/38/67/562993867.db2.gz BKGPGDSCCKKTNT-JOCHJYFZSA-N 1 0 466.563 2.554 1 0 JFAFRO COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4cccc(C(N)=[NH2+])c4)C3=O)cc2c1 ZINC000013800273 562993895 /nfs/dbraw/zinc/99/38/95/562993895.db2.gz BKGPGDSCCKKTNT-QFIPXVFZSA-N 1 0 466.563 2.554 1 0 JFAFRO O=C(NCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](CC2CCCC2)CC1 ZINC000013833412 563000509 /nfs/dbraw/zinc/00/05/09/563000509.db2.gz LGXFNIOMWWLRPX-UHFFFAOYSA-N 1 0 452.559 2.691 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(CC(=O)c3ccccc3O2)C1 ZINC000013910921 563004502 /nfs/dbraw/zinc/00/45/02/563004502.db2.gz KXMBIAQXUZZYJL-DFHRPNOPSA-N 1 0 488.588 2.959 1 0 JFAFRO COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@@H](C)C(=O)NCCCCO)C(C)C)ccc1OC ZINC000014967538 563009384 /nfs/dbraw/zinc/00/93/84/563009384.db2.gz QUBJGXKEBUBAFN-KAMZKSLDSA-N 1 0 496.689 2.918 1 0 JFAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1ccc(OC)c(OCC(=O)NC)c1)C(C)C ZINC000014967481 563009446 /nfs/dbraw/zinc/00/94/46/563009446.db2.gz NIEPJCNTJPSOBO-GBAJDQEWSA-N 1 0 479.662 2.656 1 0 JFAFRO CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(OCc2cccc(C(=O)N3CCOCC3)c2)c(Cl)c1 ZINC000016955417 563013220 /nfs/dbraw/zinc/01/32/20/563013220.db2.gz ONJGKNXYPJVDSO-UHFFFAOYSA-N 1 0 470.961 2.577 1 0 JFAFRO CCOC(=O)c1nn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)c2noc(C)c21 ZINC000026000118 563021287 /nfs/dbraw/zinc/02/12/87/563021287.db2.gz QRHOCHMSEWPWNA-UHFFFAOYSA-N 1 0 459.934 2.735 1 0 JFAFRO CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@@H](CC)NC(=O)c2ccc(C(N)=[NH2+])cc2F)CC1 ZINC000026398909 563027484 /nfs/dbraw/zinc/02/74/84/563027484.db2.gz LQHWNHQINCFOIZ-LJQANCHMSA-N 1 0 462.566 2.836 1 0 JFAFRO O[C@H](Cn1cnc(-c2ncon2)c2ncnc1-2)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026575963 563030510 /nfs/dbraw/zinc/03/05/10/563030510.db2.gz QAUJOQYCKAEUNV-QFIPXVFZSA-N 1 0 496.575 2.596 1 0 JFAFRO [NH3+]C1(C(=O)N[C@@H]2CCc3ccccc3N(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)C2=O)CC1 ZINC000026746183 563035011 /nfs/dbraw/zinc/03/50/11/563035011.db2.gz GHMOFTDWCONDHO-HSZRJFAPSA-N 1 0 493.571 2.989 1 0 JFAFRO NC(=[NH2+])c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)c1 ZINC000026826934 563036032 /nfs/dbraw/zinc/03/60/32/563036032.db2.gz GHOGBMBGVPIAIJ-UHFFFAOYSA-N 1 0 455.584 2.846 1 0 JFAFRO COc1ccc([C@H]([NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccccc2)cc1 ZINC000027102800 563040040 /nfs/dbraw/zinc/04/00/40/563040040.db2.gz VSXPKEAEKKFCQL-GOTSBHOMSA-N 1 0 485.562 2.775 1 0 JFAFRO NC(=[NH2+])c1cccc(-n2cncc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000027729481 563050550 /nfs/dbraw/zinc/05/05/50/563050550.db2.gz JUULPGRZJRAQOQ-UHFFFAOYSA-N 1 0 460.519 2.723 1 0 JFAFRO Cc1ccc2ccc(NC(=O)CCNCC[NH2+]CCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1 ZINC000028340034 563060313 /nfs/dbraw/zinc/06/03/13/563060313.db2.gz ZDLFJVYKVWEADX-UHFFFAOYSA-N 1 0 486.580 2.726 1 0 JFAFRO CN1CC[NH+]=C1c1ccc(C(=O)N[C@H](CC(=O)Nc2ccc(Cl)cn2)C(=O)N2CCCCC2)cc1 ZINC000028350358 563061097 /nfs/dbraw/zinc/06/10/97/563061097.db2.gz RSBONBKIMIAWMX-HXUWFJFHSA-N 1 0 496.999 2.567 1 0 JFAFRO CN1CCc2c(sc3ncn(CCN4CCN(c5cc[nH+]c6ccccc65)CC4)c(=O)c32)C1 ZINC000028529901 563068547 /nfs/dbraw/zinc/06/85/47/563068547.db2.gz IXHFUNSVBJAYHP-UHFFFAOYSA-N 1 0 460.607 2.816 1 0 JFAFRO Nc1ncc(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(c2ccccc2)c2ccccc2)s1 ZINC000028566560 563069752 /nfs/dbraw/zinc/06/97/52/563069752.db2.gz WMTBWCPNTNBRRH-JTHBVZDNSA-N 1 0 477.634 2.925 1 0 JFAFRO Cc1cn(CCCC[NH+]2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)[nH]c1=O ZINC000028567735 563069854 /nfs/dbraw/zinc/06/98/54/563069854.db2.gz LRAYIUHUAWSEDX-UHFFFAOYSA-N 1 0 468.524 2.554 1 0 in-vivo JFAFRO O=C(NCCC[NH+]1CCCCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1Cl)c2=O ZINC000028641888 563072641 /nfs/dbraw/zinc/07/26/41/563072641.db2.gz LIMDTTMZFUYFAN-UHFFFAOYSA-N 1 0 454.958 2.997 1 0 JFAFRO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1Cl)c2=O ZINC000028642687 563072951 /nfs/dbraw/zinc/07/29/51/563072951.db2.gz HIXMZOMWFJJFTN-INIZCTEOSA-N 1 0 454.958 2.996 1 0 JFAFRO O=C(c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1)C1CC[NH2+]CC1 ZINC000028711464 563076469 /nfs/dbraw/zinc/07/64/69/563076469.db2.gz ISABXSXIPDNJJE-SFHVURJKSA-N 1 0 450.474 2.687 1 0 JFAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)NCCCc1nc(C)c(CCc2ccccc2)[nH]c1=O ZINC000028825456 563082161 /nfs/dbraw/zinc/08/21/61/563082161.db2.gz RMDHBUSXNKWAQY-QHCPKHFHSA-N 1 0 462.594 2.805 1 0 JFAFRO Nc1nc2c(ncn2CC[NH+]2CCN(c3cccc(Cl)c3)CC2)c2nc(-c3ccco3)nn21 ZINC000028877535 563084557 /nfs/dbraw/zinc/08/45/57/563084557.db2.gz QNUWHFYXSBOSBN-UHFFFAOYSA-N 1 0 463.933 2.792 1 0 JFAFRO C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)N5CCC([NH+](C)C)CC5)cs4)cc3c21 ZINC000028902405 563086324 /nfs/dbraw/zinc/08/63/24/563086324.db2.gz IHMSQEXABKEFCN-CYBMUJFWSA-N 1 0 480.594 2.890 1 0 JFAFRO COc1cccc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)c1 ZINC000029133605 563097547 /nfs/dbraw/zinc/09/75/47/563097547.db2.gz MCVSUAXKBBAXPV-QLDGPFJWSA-N 1 0 476.573 2.764 1 0 JFAFRO CC(=O)Oc1ccc(N2C[C@H](C[NH+]3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1 ZINC000029410137 563103135 /nfs/dbraw/zinc/10/31/35/563103135.db2.gz AQLZYLWCOZOOQJ-FQEVSTJZSA-N 1 0 454.479 2.649 1 0 JFAFRO O=C(COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1)NCCc1ccccc1 ZINC000029465500 563104167 /nfs/dbraw/zinc/10/41/67/563104167.db2.gz LQZWXRITDVXUCA-QHCPKHFHSA-N 1 0 464.562 2.833 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(Cc3ccccc3C2=O)CC1 ZINC000038157280 563132762 /nfs/dbraw/zinc/13/27/62/563132762.db2.gz OXJOOXYKVPLVCS-HSZRJFAPSA-N 1 0 472.589 2.980 1 0 JFAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3coc4ccccc34)[C@H]21)C(C)(C)C ZINC000040391846 563137938 /nfs/dbraw/zinc/13/79/38/563137938.db2.gz LFKRHTZPPCDUBN-PNIWUYDQSA-N 1 0 468.598 2.681 1 0 JFAFRO COc1ccc(N2N=C(S(C)(=O)=O)[C@@H]3CCN(c4ccc(C5(C[NH+](C)C)CC5)cc4)C(=O)[C@@H]32)cc1 ZINC000040392955 563138205 /nfs/dbraw/zinc/13/82/05/563138205.db2.gz JCWCHQSJMSXHAQ-DHIUTWEWSA-N 1 0 496.633 2.888 1 0 JFAFRO COc1cc2c(cc1OC)[C@@H](CC(=O)NCCCC[NH3+])N(S(=O)(=O)c1ccc(C)cc1)CC2 ZINC000040424429 563142821 /nfs/dbraw/zinc/14/28/21/563142821.db2.gz SXONRKDKPFSHCC-OAQYLSRUSA-N 1 0 475.611 2.546 1 0 JFAFRO C[NH2+]CCCOc1cc(F)c(C2=C(Cl)N[C@H]3NC=NN3C2=NCC(F)(F)F)c(F)c1 ZINC000040753725 563147827 /nfs/dbraw/zinc/14/78/27/563147827.db2.gz JWYPRZSLUIPTHL-MRXNPFEDSA-N 1 0 452.815 2.557 1 0 JFAFRO COc1cc(Nc2ncc3ccn(-c4ccccc4C(=O)NCC[NH3+])c3n2)cc(OC)c1OC ZINC000040763367 563148080 /nfs/dbraw/zinc/14/80/80/563148080.db2.gz KINPTQYSJFXHIG-UHFFFAOYSA-N 1 0 462.510 2.878 1 0 JFAFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+]CCN3C)[C@@H]2SC1 ZINC000040812504 563148772 /nfs/dbraw/zinc/14/87/72/563148772.db2.gz VPQDXEHWCPJOHK-XXBNENTESA-N 1 0 462.575 2.768 1 0 JFAFRO COc1ccc2c(c1)C[C@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H](O5)C1=O ZINC000040844001 563149094 /nfs/dbraw/zinc/14/90/94/563149094.db2.gz RUECLLVDBCIZOB-VLEWNFEKSA-N 1 0 473.569 2.929 1 0 JFAFRO COc1cc2c(cc1Nc1nc3[nH]ccc3c(Nc3cccc(F)c3C(N)=O)n1)N(C(=O)C[NH3+])CC2 ZINC000040865006 563150869 /nfs/dbraw/zinc/15/08/69/563150869.db2.gz CDXYAHJJGRNDCW-UHFFFAOYSA-N 1 0 490.499 2.540 1 0 JFAFRO C[NH2+]CC1(c2ccc(N3CC[C@@H]4C(S(C)(=O)=O)=NN(c5ccc(OC)cc5)[C@H]4C3=O)cc2)CC1 ZINC000040895590 563153809 /nfs/dbraw/zinc/15/38/09/563153809.db2.gz QEGUWDCBAMUNMT-FCHUYYIVSA-N 1 0 482.606 2.546 1 0 JFAFRO C[NH2+]CC1(c2ccc(N3CC[C@H]4C(S(C)(=O)=O)=NN(c5ccc(OC)cc5)[C@@H]4C3=O)cc2)CC1 ZINC000040895581 563153839 /nfs/dbraw/zinc/15/38/39/563153839.db2.gz QEGUWDCBAMUNMT-YADHBBJMSA-N 1 0 482.606 2.546 1 0 JFAFRO CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(CCCC[NH+]4CCN(c5ccccn5)CC4)C(=O)[C@@H]31)[C@H](C)C2 ZINC000040897536 563154186 /nfs/dbraw/zinc/15/41/86/563154186.db2.gz IDQWWSHQGMFFLA-GUDIYSKTSA-N 1 0 480.609 2.503 1 0 JFAFRO COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)[NH3+])c1 ZINC000040914018 563155089 /nfs/dbraw/zinc/15/50/89/563155089.db2.gz KZCJXNWWNKSCHI-AWEZNQCLSA-N 1 0 475.471 2.793 1 0 JFAFRO COc1ccccc1N1CC[NH+]([C@H](C)CCN2C(=O)[C@H]3Oc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040977005 563162234 /nfs/dbraw/zinc/16/22/34/563162234.db2.gz RTLICCGNCCEJIN-QFWMQHCXSA-N 1 0 464.566 2.992 1 0 JFAFRO COc1ccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)cc1N1CC[NH+](C)CC1 ZINC000045193895 563176870 /nfs/dbraw/zinc/17/68/70/563176870.db2.gz XRVMVMRUPSSQCZ-UHFFFAOYSA-N 1 0 468.949 2.872 1 0 JFAFRO Cc1[nH]nc2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCCN5CCOCC5)c4)c3)cc12 ZINC000045298808 563185183 /nfs/dbraw/zinc/18/51/83/563185183.db2.gz CEKSYZRSNOXWHP-QFIPXVFZSA-N 1 0 488.592 2.988 1 0 JFAFRO COc1ccc(-n2cc(C(=O)NCCCC[NH+]3CCN(c4ccccc4OC)CC3)nn2)cc1 ZINC000045300800 563185666 /nfs/dbraw/zinc/18/56/66/563185666.db2.gz SVQDOKCNDNQSHT-UHFFFAOYSA-N 1 0 464.570 2.617 1 0 JFAFRO CCc1cn2c3c1cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C(C)C)cc3N(C)S(=O)(=O)C2 ZINC000045322072 563188377 /nfs/dbraw/zinc/18/83/77/563188377.db2.gz PDTVWUZIDKVCOG-LADGPHEKSA-N 1 0 498.649 2.641 1 0 JFAFRO COc1ccc(Nc2ncc(OC)c(Nc3ccccc3C(N)=O)n2)cc1N1CC[NH+](C)CC1 ZINC000045322663 563188583 /nfs/dbraw/zinc/18/85/83/563188583.db2.gz WFESBHKOUXYDFN-UHFFFAOYSA-N 1 0 463.542 2.832 1 0 JFAFRO O=C(c1ccc2c(c1)CCO2)N(CC1CC[NH2+]CC1)c1ccnc(NC2CCC(O)CC2)n1 ZINC000049069908 563201150 /nfs/dbraw/zinc/20/11/50/563201150.db2.gz USJFPHWWUWFLFZ-UHFFFAOYSA-N 1 0 451.571 2.773 1 0 JFAFRO Cn1nnc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)ccc21 ZINC000058583105 563207897 /nfs/dbraw/zinc/20/78/97/563207897.db2.gz UNOBLPOTLFGCTQ-DEOSSOPVSA-N 1 0 457.586 2.653 1 0 JFAFRO O=C(Cn1c(=O)c2cc(OCCC[NH+]3CCC(O)CC3)ccc2nc1-c1ccccc1)NCC1CC1 ZINC000058591605 563208171 /nfs/dbraw/zinc/20/81/71/563208171.db2.gz FSYKPCHOXALIGE-UHFFFAOYSA-N 1 0 490.604 2.815 1 0 JFAFRO O=C(Nc1ccc(Cl)cc1)[C@H]1C[N@@H+](CCO)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F ZINC000058592265 563208217 /nfs/dbraw/zinc/20/82/17/563208217.db2.gz PKDZWYCTNYITJK-PMACEKPBSA-N 1 0 498.942 2.748 1 0 JFAFRO C[NH2+][C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C ZINC000059201501 563208934 /nfs/dbraw/zinc/20/89/34/563208934.db2.gz SOWOWEPRDWOROA-AJSBUHFISA-N 1 0 464.610 2.632 1 0 JFAFRO C[C@H]1ON=C(c2cccc(C(N)=[NH2+])c2)[C@@H]1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1 ZINC000100852268 581095664 /nfs/dbraw/zinc/09/56/64/581095664.db2.gz MADZMQMBPVBDFK-SPLOXXLWSA-N 1 0 477.546 2.663 1 0 JFAFRO COC1=C(CO)C(=O)O/C1=C1/OC2=CCC[N@@H+]3[C@H]([C@@H](O)CCCC(C)C)CCC[C@H]3[C@H]2[C@@H]1CO ZINC000085532457 560072617 /nfs/dbraw/zinc/07/26/17/560072617.db2.gz LRXHFDHIHFRULZ-XXDHUZDESA-N 1 0 477.598 2.600 1 0 biogenic,in-vitro JFAFRO CC(=O)Nc1ccc(CN2CCN(Cc3ccc4[nH]cc(CC[NH+](C)C)c4c3)S2(=O)=O)cc1 ZINC000000605252 562918568 /nfs/dbraw/zinc/91/85/68/562918568.db2.gz HLROMXIAWNSEJU-UHFFFAOYSA-N 1 0 469.611 2.793 1 0 JFAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(=O)c(NC3CCC3)nc(Cl)c2-c2cccc(N)c2)c(F)c1 ZINC000001549767 562921109 /nfs/dbraw/zinc/92/11/09/562921109.db2.gz OFFWLPCVTAWCJD-UHFFFAOYSA-N 1 0 497.962 2.850 1 0 JFAFRO COc1cc([C@@H]2c3cc4c(cc3[C@H](OCC[NH+](C)C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000001629749 562921829 /nfs/dbraw/zinc/92/18/29/562921829.db2.gz ZGHKEJXIWOMFNA-QQCJNWGMSA-N 1 0 471.506 2.692 1 0 JFAFRO CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCC[N@H+]3CCC[C@@H](C)C3)c21 ZINC000002457159 562925450 /nfs/dbraw/zinc/92/54/50/562925450.db2.gz RLLKRXTWSKUMOE-CQSZACIVSA-N 1 0 458.422 2.758 3 0 JFAFRO O=S(=O)(CCc1ccccc1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1 ZINC000003808032 562928549 /nfs/dbraw/zinc/92/85/49/562928549.db2.gz WYQUFJJNTIGKQS-DEOSSOPVSA-N 1 0 470.591 2.949 1 0 JFAFRO NS(=O)(=O)c1cccc(CCCCOCCCCCC[NH2+]C[C@H](O)c2ccc(O)c(CO)c2)c1 ZINC000003989229 562931695 /nfs/dbraw/zinc/93/16/95/562931695.db2.gz GBTODAKMABNGIJ-VWLOTQADSA-N 1 0 494.654 2.755 1 0 JFAFRO COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CC[NH2+]CC4)nc32)c1 ZINC000004238724 562932873 /nfs/dbraw/zinc/93/28/73/562932873.db2.gz JIZQMSKGKYDFKS-UHFFFAOYSA-N 1 0 464.476 2.598 1 0 JFAFRO Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCC[NH+]3CCCCC3)cc1CC2 ZINC000009441722 562956220 /nfs/dbraw/zinc/95/62/20/562956220.db2.gz ROVNNFUPOGRFHX-UHFFFAOYSA-N 1 0 453.587 2.778 3 0 JFAFRO COCCOc1ccc(C(N)=[NH2+])cc1/C=C\C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1 ZINC000013442343 562963587 /nfs/dbraw/zinc/96/35/87/562963587.db2.gz ONPJEEMOLWACEF-LCYFTJDESA-N 1 0 494.573 2.962 1 0 JFAFRO NC(=[NH2+])N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@H](CC(=O)[O-])[NH2+]C2CCCCCCC2)CC1 ZINC000013473947 562966521 /nfs/dbraw/zinc/96/65/21/562966521.db2.gz VCWGHXLLKIVRCN-UNMCSNQZSA-N 1 0 479.666 2.678 1 0 JFAFRO NC(=[NH2+])N1CCC(OCC[C@H]2CCCCN2C(=O)[C@H](CC(=O)[O-])[NH2+]C2CCCCCCC2)CC1 ZINC000013473948 562966561 /nfs/dbraw/zinc/96/65/61/562966561.db2.gz VCWGHXLLKIVRCN-IRLDBZIGSA-N 1 0 479.666 2.678 1 0 JFAFRO C/C(=C1\CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O)c1cccc(C(=[NH2+])NN)c1 ZINC000013487193 562967650 /nfs/dbraw/zinc/96/76/50/562967650.db2.gz XRUSHASLDQQUDR-QNGOZBTKSA-N 1 0 489.557 2.527 1 0 JFAFRO CN(CCOc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CC[NH2+]CC2)n1 ZINC000013492564 562969800 /nfs/dbraw/zinc/96/98/00/562969800.db2.gz HXUMWNNFTZKWGW-UHFFFAOYSA-N 1 0 484.004 2.810 1 0 JFAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(=O)c(NC3CCC3)nc(Cl)c2-c2ccccc2O)cc1 ZINC000013527103 562971684 /nfs/dbraw/zinc/97/16/84/562971684.db2.gz HARFJUSVYNCZOT-UHFFFAOYSA-N 1 0 480.956 2.834 1 0 JFAFRO Nc1nc(N2CC[N@@H+]3C[C@@H](COc4cc5ccccc5cn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585840 562976384 /nfs/dbraw/zinc/97/63/84/562976384.db2.gz VYFAKYCVMRPFBH-PXNSSMCTSA-N 1 0 497.563 2.889 1 0 JFAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2ccncc21 ZINC000013641361 562980212 /nfs/dbraw/zinc/98/02/12/562980212.db2.gz ANOXSUPUBDVQLH-OZXSUGGESA-N 1 0 476.964 2.717 1 0 JFAFRO O=C(NCCC[NH+]1CCC(c2ccccn2)CC1)C1=CNC(=O)N[C@@H]1c1ccc(F)c(F)c1 ZINC000013809178 562995673 /nfs/dbraw/zinc/99/56/73/562995673.db2.gz ZMXFHYHEZZYYHG-JOCHJYFZSA-N 1 0 455.509 2.984 1 0 JFAFRO COc1ccc(Cl)cc1N1CC[NH+](CCCCNc2c(=O)n(C)nc(C)c2C(C)=O)CC1 ZINC000013863393 563003328 /nfs/dbraw/zinc/00/33/28/563003328.db2.gz LQABNCQTZIOQJK-UHFFFAOYSA-N 1 0 461.994 2.968 1 0 JFAFRO COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@@H](C)C(=O)NCCCO)C(C)C)ccc1OC ZINC000014967531 563009442 /nfs/dbraw/zinc/00/94/42/563009442.db2.gz PHIKXASJTDOCOF-SWUCNREESA-N 1 0 482.662 2.528 1 0 JFAFRO COc1cc(CN2CC[NH+](C)CC2)ccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)c[nH]c1=O ZINC000022935307 563018890 /nfs/dbraw/zinc/01/88/90/563018890.db2.gz MKYSTGBUIVLGLY-UHFFFAOYSA-N 1 0 476.533 2.779 1 0 JFAFRO CC[C@H](C)[NH2+]CCc1c2c(nc3cc4c(cc31)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC ZINC000026969733 563038393 /nfs/dbraw/zinc/03/83/93/563038393.db2.gz AXVAJPLOZOOLDJ-PGGUUEOZSA-N 1 0 491.544 2.739 1 0 JFAFRO NC(=[NH2+])c1ccc(CNC(=O)C[C@@H]2OCCN(Nc3ccc(-c4ccccc4)cc3)C2=O)cc1 ZINC000027320623 563042819 /nfs/dbraw/zinc/04/28/19/563042819.db2.gz ZVNHRZQYSPNJCW-QHCPKHFHSA-N 1 0 457.534 2.898 1 0 JFAFRO NC(=[NH2+])c1ccc(CNC(=O)C[C@H]2OCCN(Nc3ccc(-c4ccccc4)cc3)C2=O)cc1 ZINC000027320629 563042821 /nfs/dbraw/zinc/04/28/21/563042821.db2.gz ZVNHRZQYSPNJCW-HSZRJFAPSA-N 1 0 457.534 2.898 1 0 JFAFRO NC(=[NH2+])c1ccc(CNC(=O)C[C@H]2OCCN(N(Cc3ccccc3)Cc3ccccc3)C2=O)cc1 ZINC000027320766 563042827 /nfs/dbraw/zinc/04/28/27/563042827.db2.gz GSQQWYMLUZQUAB-RUZDIDTESA-N 1 0 485.588 2.822 1 0 JFAFRO CCOC(=O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CC[NH2+]CC2)C1)c1ccc2c(c1)OCO2 ZINC000027564028 563047074 /nfs/dbraw/zinc/04/70/74/563047074.db2.gz UQJHHYBYEHRKJP-NHCUHLMSSA-N 1 0 487.597 2.544 1 0 JFAFRO CCOC(=O)[C@H](CCc1ccccc1)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)[NH3+] ZINC000027863196 563052326 /nfs/dbraw/zinc/05/23/26/563052326.db2.gz CQSCGHBOPJAWAC-RPWUZVMVSA-N 1 0 492.620 2.955 1 0 JFAFRO [NH3+][C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](OC(=O)Nc2ccc(I)cc2)C1 ZINC000027988547 563053922 /nfs/dbraw/zinc/05/39/22/563053922.db2.gz KDGSVHGIVBVYFE-MAZHCROVSA-N 1 0 457.312 2.958 1 0 JFAFRO N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)[C@H]([NH3+])c2ccccc2)cc1 ZINC000028118301 563056633 /nfs/dbraw/zinc/05/66/33/563056633.db2.gz WRSODZVLMZXXCP-HSZRJFAPSA-N 1 0 483.638 2.619 1 0 JFAFRO CN(C)C(=[NH2+])c1ccc(C(=O)N[C@H](CC(=O)Nc2ccc(Cl)cn2)C(=O)N2CCCCC2)cc1 ZINC000028382666 563063034 /nfs/dbraw/zinc/06/30/34/563063034.db2.gz FJDQJAPBVNYPKX-LJQANCHMSA-N 1 0 484.988 2.762 1 0 JFAFRO COc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1N1CC[NH2+]CC1 ZINC000028466025 563064926 /nfs/dbraw/zinc/06/49/26/563064926.db2.gz MWNFFPVWBIUIPM-UHFFFAOYSA-N 1 0 473.336 2.510 1 0 JFAFRO [NH3+]Cc1ccccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] ZINC000028524853 563067309 /nfs/dbraw/zinc/06/73/09/563067309.db2.gz RDFPXWXNOYMTTR-UHFFFAOYSA-N 1 0 461.900 2.890 1 0 JFAFRO CCc1cn(CCCC[NH+]2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)[nH]c1=O ZINC000028567851 563069840 /nfs/dbraw/zinc/06/98/40/563069840.db2.gz XBPMJUGEGKXVII-UHFFFAOYSA-N 1 0 482.551 2.808 1 0 JFAFRO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(OC)c1)c2=O ZINC000028640175 563072148 /nfs/dbraw/zinc/07/21/48/563072148.db2.gz DLTSQCJXEGZZQM-HXUWFJFHSA-N 1 0 464.566 2.741 1 0 JFAFRO COc1ccccc1-n1c(=O)[nH]c2cc(C(=O)NCCC[N@@H+]3CCCC[C@H]3C)ccc2c1=O ZINC000028640743 563072336 /nfs/dbraw/zinc/07/23/36/563072336.db2.gz AQEXRNCWNJOUHF-QGZVFWFLSA-N 1 0 450.539 2.682 1 0 JFAFRO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1Cl)c2=O ZINC000028642686 563073019 /nfs/dbraw/zinc/07/30/19/563073019.db2.gz HIXMZOMWFJJFTN-MRXNPFEDSA-N 1 0 454.958 2.996 1 0 JFAFRO COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCC[NH2+]C[C@H](C)O ZINC000028822231 563081074 /nfs/dbraw/zinc/08/10/74/563081074.db2.gz RBWJHRYYFVUNCZ-ZDUSSCGKSA-N 1 0 474.924 2.784 1 0 JFAFRO CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OCCC[NH+]4CCCCC4)cc3)C(=O)C2)cc1 ZINC000028870211 563084058 /nfs/dbraw/zinc/08/40/58/563084058.db2.gz JGPLBVWXJOJNGO-UHFFFAOYSA-N 1 0 499.633 2.834 1 0 JFAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc5nonc54)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950342 563086957 /nfs/dbraw/zinc/08/69/57/563086957.db2.gz IXYSHRRKNGKTJW-DNVFCKCGSA-N 1 0 461.566 2.615 1 0 JFAFRO CCNC(=O)[C@@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)[C@H](C)[NH2+]Cc1ccc(C)cc1C ZINC000028952349 563087538 /nfs/dbraw/zinc/08/75/38/563087538.db2.gz RNGBECAFIOPBQI-JTSKRJEESA-N 1 0 492.542 2.851 1 0 JFAFRO CCC[C@H](C)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1 ZINC000028968583 563089516 /nfs/dbraw/zinc/08/95/16/563089516.db2.gz QTSJSLQPUUQLOW-KSNOWIBYSA-N 1 0 490.666 2.867 1 0 JFAFRO O=C(COc1ccc(OCC[NH2+]C[C@@H](O)COc2ccccc2)cc1)NCCc1ccccc1 ZINC000029465503 563104159 /nfs/dbraw/zinc/10/41/59/563104159.db2.gz LQZWXRITDVXUCA-HSZRJFAPSA-N 1 0 464.562 2.833 1 0 JFAFRO CC[C@H](O)[C@H](C[NH2+]Cc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N ZINC000034358196 563113304 /nfs/dbraw/zinc/11/33/04/563113304.db2.gz LFZWWLFAIWGSPY-SFTDATJTSA-N 1 0 480.531 2.680 1 0 JFAFRO O=C(OC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000034608281 563114041 /nfs/dbraw/zinc/11/40/41/563114041.db2.gz XCIXHYKGCPOHEL-IZZBFERCSA-N 1 0 496.029 2.614 1 0 JFAFRO COc1ccccc1N1CC[NH+](CCCSc2nc3sc4c(c3c(=O)n2N)CCC4)CC1 ZINC000034800927 563115473 /nfs/dbraw/zinc/11/54/73/563115473.db2.gz FMFSSCQBCGJILE-UHFFFAOYSA-N 1 0 471.652 2.974 1 0 JFAFRO COc1ccc2c(c1)C[C@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000034827239 563116679 /nfs/dbraw/zinc/11/66/79/563116679.db2.gz RUECLLVDBCIZOB-YGFVOSGVSA-N 1 0 473.569 2.929 1 0 JFAFRO CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H]([NH2+]CCO)C4)C3)cc2)cc1 ZINC000036351787 563127081 /nfs/dbraw/zinc/12/70/81/563127081.db2.gz OCHVLEMQSDNOOG-RPBOFIJWSA-N 1 0 464.610 2.839 1 0 JFAFRO COC(=O)[C@@]12CCCC[N@@H+]1[C@H](c1ccc(-c3ccc4c(c3)OCO4)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12 ZINC000036386497 563128750 /nfs/dbraw/zinc/12/87/50/563128750.db2.gz IXTWNSVMNQUNBY-ANAFOTAVSA-N 1 0 492.528 2.774 3 0 JFAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)Cc1cc2ccccc2[nH]1)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000038149863 563132284 /nfs/dbraw/zinc/13/22/84/563132284.db2.gz NLLMFKLNLNOLBL-HXUWFJFHSA-N 1 0 488.514 2.794 1 0 JFAFRO CCOC(=O)c1ccc(NC(=O)[C@@H]2CC=NN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000040393039 563138224 /nfs/dbraw/zinc/13/82/24/563138224.db2.gz PUWBWBPISRPOCZ-QRWLVFNGSA-N 1 0 476.455 2.766 1 0 JFAFRO CCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2C[C@@H](C)[NH2+][C@@H](C)C2)o1 ZINC000040394266 563138631 /nfs/dbraw/zinc/13/86/31/563138631.db2.gz GQBLRRCQONEGPM-CALCHBBNSA-N 1 0 451.579 2.580 1 0 JFAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)[C@@H]3Oc4ccccc4[C@@H]3N(C)C2=O)CC1 ZINC000040424572 563142848 /nfs/dbraw/zinc/14/28/48/563142848.db2.gz UGNZNIIHSFXBJI-XZOQPEGZSA-N 1 0 450.539 2.604 1 0 JFAFRO CCN(CC)c1nc2c(nc(SCC(=O)NCC[NH3+])n2CCc2c[nH]c3ccccc23)c(C)n1 ZINC000040861479 563150151 /nfs/dbraw/zinc/15/01/51/563150151.db2.gz KZASYGXEUGAPEN-UHFFFAOYSA-N 1 0 480.642 2.872 1 0 JFAFRO CCCCOc1cccc(C(=O)NCCN2CCC[N@H+](C[C@@H]3COc4ccccc4O3)CC2)n1 ZINC000040917448 563155902 /nfs/dbraw/zinc/15/59/02/563155902.db2.gz RVIXAJHMKWFIKC-OAQYLSRUSA-N 1 0 468.598 2.838 1 0 JFAFRO C[C@H]([NH3+])C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)s1 ZINC000040917376 563155951 /nfs/dbraw/zinc/15/59/51/563155951.db2.gz SZXSSTUGMFYLCV-LBPRGKRZSA-N 1 0 451.474 2.846 1 0 JFAFRO O=C(Cn1ccc(=O)[nH]c1=O)NCCC[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000040918402 563156258 /nfs/dbraw/zinc/15/62/58/563156258.db2.gz WRFHBKSRUPGGIL-UHFFFAOYSA-N 1 0 468.557 2.625 1 0 JFAFRO COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCC[NH+](C)C)nc32)c1 ZINC000040952136 563159833 /nfs/dbraw/zinc/15/98/33/563159833.db2.gz XCQIPBNUWFIJMO-UHFFFAOYSA-N 1 0 454.481 2.891 1 0 JFAFRO CC1(C)Cc2nc(N3CCOc4ccc(-c5ccc(N6CC[NH2+]CC6)nn5)cc43)sc2C(=O)N1 ZINC000040976457 563162113 /nfs/dbraw/zinc/16/21/13/563162113.db2.gz OLPYULLNILMXSL-UHFFFAOYSA-N 1 0 477.594 2.605 1 0 JFAFRO COc1ccccc1N1CCN(C(=[NH2+])NCCCNS(=O)(=O)c2cccc3ccccc32)CC1 ZINC000043023679 563165243 /nfs/dbraw/zinc/16/52/43/563165243.db2.gz HBMLSWFKFNOFCI-UHFFFAOYSA-N 1 0 481.622 2.863 1 0 JFAFRO C[NH+]1CCC(N2CCN(C(=O)Cc3csc(NC(=O)c4ccc(Cl)cc4)n3)CC2)CC1 ZINC000043062182 563165819 /nfs/dbraw/zinc/16/58/19/563165819.db2.gz ITTIYGIDVCHZLR-UHFFFAOYSA-N 1 0 462.019 2.830 1 0 JFAFRO Cc1ccccc1OCCC[NH+]1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000045289622 563184645 /nfs/dbraw/zinc/18/46/45/563184645.db2.gz PHVVKNHJXXFSOT-VWLOTQADSA-N 1 0 471.552 2.839 1 0 JFAFRO Cc1ccccc1OCCC[NH+]1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000045289620 563184684 /nfs/dbraw/zinc/18/46/84/563184684.db2.gz PHVVKNHJXXFSOT-RUZDIDTESA-N 1 0 471.552 2.839 1 0 JFAFRO CS(=O)(=O)c1ccc(CN2C(=O)NC3(C[C@H]4CC[C@@H](C3)[N@H+]4Cc3ccc(F)c(F)c3)C2=O)cc1 ZINC000045290678 563184927 /nfs/dbraw/zinc/18/49/27/563184927.db2.gz WVSLKXLLNUFKAW-QLCVBSLISA-N 1 0 489.544 2.986 1 0 JFAFRO O[C@@](Cn1cncn1)(CN1CC[NH+](CCCCOc2ccccc2)CC1)c1ccc(F)cc1F ZINC000045298458 563185059 /nfs/dbraw/zinc/18/50/59/563185059.db2.gz STQAMEAEDCXALK-RUZDIDTESA-N 1 0 471.552 2.921 1 0 JFAFRO O[C@](Cn1cncn1)(CN1CC[NH+](CCCCOc2ccccc2)CC1)c1ccc(F)cc1F ZINC000045298460 563185102 /nfs/dbraw/zinc/18/51/02/563185102.db2.gz STQAMEAEDCXALK-VWLOTQADSA-N 1 0 471.552 2.921 1 0 JFAFRO COc1ccc(C[NH2+]C2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)s1 ZINC000045323108 563188776 /nfs/dbraw/zinc/18/87/76/563188776.db2.gz JQHPBRBZPBOJPH-UHFFFAOYSA-N 1 0 492.711 2.982 1 0 JFAFRO C[C@@H]([NH3+])C1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1 ZINC000060325248 563209471 /nfs/dbraw/zinc/20/94/71/563209471.db2.gz ROZUZKLWYFJFQI-SECBINFHSA-N 1 0 491.251 2.986 1 0 JFAFRO O=C(/C=C/c1ccoc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000045484418 563195363 /nfs/dbraw/zinc/19/53/63/563195363.db2.gz WJDSYNBXPOGDNM-MSUONKAISA-N 1 0 462.546 2.748 1 0 JFAFRO CCc1nn(CCOCC(F)(F)F)c2c1nc(N1CC[NH2+]CC1)nc2Nc1cc(C)ccn1 ZINC000049070741 563201234 /nfs/dbraw/zinc/20/12/34/563201234.db2.gz FGSINUUPXUCXID-UHFFFAOYSA-N 1 0 464.496 2.824 1 0 JFAFRO CC1(C)O[C@@H]2[C@H](C[NH2+]CCNc3ccccn3)O[C@H](CC(=O)NCCc3c[nH]c4ccccc34)[C@@H]2O1 ZINC000049071930 563201406 /nfs/dbraw/zinc/20/14/06/563201406.db2.gz JNAQYSDOHUOVNM-FIKUDORNSA-N 1 0 493.608 2.601 1 0 JFAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 ZINC000012466155 521655644 /nfs/dbraw/zinc/65/56/44/521655644.db2.gz QVSKVHWIRBPLKY-PDIWNELESA-N 1 0 452.555 2.610 1 0 JFAFRO NC(=[NH2+])c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)c1 ZINC000000602418 562918538 /nfs/dbraw/zinc/91/85/38/562918538.db2.gz WDNGKOMGWMGLJU-UHFFFAOYSA-N 1 0 461.613 2.908 1 0 JFAFRO NC(=[NH2+])c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1 ZINC000002047642 562924625 /nfs/dbraw/zinc/92/46/25/562924625.db2.gz PRMSFVUWLBPPLY-UHFFFAOYSA-N 1 0 462.984 2.872 1 0 in-vivo JFAFRO CCCCNC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000003834140 562929594 /nfs/dbraw/zinc/92/95/94/562929594.db2.gz XEGPANWEKRBHLY-QFIPXVFZSA-N 1 0 452.580 2.930 1 0 JFAFRO O=c1[nH]c2ccccc2c(=O)n1CCC[NH+]1CCN(c2ccccc2OCC(F)(F)F)CC1 ZINC000013490009 562969069 /nfs/dbraw/zinc/96/90/69/562969069.db2.gz LOSOVXONSYGDJN-UHFFFAOYSA-N 1 0 462.472 2.843 1 0 JFAFRO CN(CCCc1ccc(F)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CC[NH2+]CC2)n1 ZINC000013492566 562969794 /nfs/dbraw/zinc/96/97/94/562969794.db2.gz XYHKCYDTSYOWPV-UHFFFAOYSA-N 1 0 465.577 2.850 1 0 JFAFRO CC(=[NH2+])N1CCC(Oc2ccc(C(=O)NCCOc3cc(C(N)=[NH2+])ccc3CCC(=O)[O-])cc2)CC1 ZINC000013518280 562970660 /nfs/dbraw/zinc/97/06/60/562970660.db2.gz YCUWTOXSHXBGEF-UHFFFAOYSA-N 1 0 495.580 2.637 1 0 JFAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(=O)c(NC3CCC3)nc(Cl)c2-c2cccc(N)c2)cc1 ZINC000013527021 562971694 /nfs/dbraw/zinc/97/16/94/562971694.db2.gz QTEZLPKXQWGAMA-UHFFFAOYSA-N 1 0 479.972 2.711 1 0 JFAFRO CC(C)Nc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000013527015 562971708 /nfs/dbraw/zinc/97/17/08/562971708.db2.gz NKXRKUXJGXWCQC-UHFFFAOYSA-N 1 0 467.961 2.567 1 0 JFAFRO CC(=O)Nc1cccc(C[C@H]2NC(=O)N(CCc3ccc4[nH]cc(CC[NH+](C)C)c4c3)C2=O)c1 ZINC000013603545 562978517 /nfs/dbraw/zinc/97/85/17/562978517.db2.gz BDHLPQSDHKSHBU-XMMPIXPASA-N 1 0 461.566 2.936 1 0 JFAFRO Cn1c2ncn(CC[NH+]3CCC(C(c4ccccc4)c4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000013603623 562978519 /nfs/dbraw/zinc/97/85/19/562978519.db2.gz LBIWPLRBHBBKSQ-UHFFFAOYSA-N 1 0 457.578 2.978 1 0 JFAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2cnccc21 ZINC000013641364 562980200 /nfs/dbraw/zinc/98/02/00/562980200.db2.gz YOVRRAIKWUSKHH-JYFHCDHNSA-N 1 0 476.964 2.717 1 0 JFAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(N3CCOCC3)cc2)CC1 ZINC000013679121 562983939 /nfs/dbraw/zinc/98/39/39/562983939.db2.gz BQJVXLMFXRFJSZ-UHFFFAOYSA-N 1 0 452.599 2.864 1 0 JFAFRO O=C(CCCOc1ccc2c(c1)CN1CC(=O)N=C1N2)N1CC[NH+](CC2CCCCC2)CC1 ZINC000013725983 562984774 /nfs/dbraw/zinc/98/47/74/562984774.db2.gz UXXHMDVOJBATJP-UHFFFAOYSA-N 1 0 453.587 2.694 1 0 JFAFRO COc1cccc2c1C[C@@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000013762213 562990293 /nfs/dbraw/zinc/99/02/93/562990293.db2.gz CYGKSTHZZXBEKA-LEZVGZISSA-N 1 0 473.569 2.929 1 0 JFAFRO COc1ccc(S(=O)(=O)N(C)CC[NH+]2CCCCCC2)cc1I ZINC000013780041 562991728 /nfs/dbraw/zinc/99/17/28/562991728.db2.gz JFVJDYXLZPLANG-UHFFFAOYSA-N 1 0 452.358 2.796 1 0 JFAFRO C[N@@H+]1CCC[C@H](C(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@H]4[C@@H](O)C[C@]32C)C1 ZINC000013783932 562992878 /nfs/dbraw/zinc/99/28/78/562992878.db2.gz FMTCXQTXVCANEY-SGKHKVJCSA-N 1 0 487.637 2.674 1 0 JFAFRO O=c1nc2[nH]c3ccc(OCCCc4nnnn4C4CC[NH+](C[C@@H]5CCCCO5)CC4)cc3cc-2[nH]1 ZINC000013833437 563000465 /nfs/dbraw/zinc/00/04/65/563000465.db2.gz UBHJOFFKKNLEFI-FQEVSTJZSA-N 1 0 492.584 2.609 1 0 JFAFRO COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CC[NH2+]CC3)c3ccccc32)c2ccccc12 ZINC000013974598 563004865 /nfs/dbraw/zinc/00/48/65/563004865.db2.gz HLGMXGTZZOBOSI-FQEVSTJZSA-N 1 0 451.548 2.573 1 0 JFAFRO CN(c1cc(CCC2CC2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)c1)S(C)(=O)=O ZINC000014960420 563008371 /nfs/dbraw/zinc/00/83/71/563008371.db2.gz TUMNGTWHEBPBOO-IZZNHLLZSA-N 1 0 499.677 2.879 1 0 JFAFRO O=C(Nc1cc(Br)ccc1N1CC[NH+](CCO)CC1)c1cc2ccccc2oc1=O ZINC000014962069 563008430 /nfs/dbraw/zinc/00/84/30/563008430.db2.gz OIXRHSBEQHAKPC-UHFFFAOYSA-N 1 0 472.339 2.922 1 0 JFAFRO CCNC(=O)CN1c2cc(-c3c(N)nc(N)[nH+]c3CC)ccc2O[C@](C)(c2cc(F)cc(F)c2)C1=O ZINC000014966458 563009258 /nfs/dbraw/zinc/00/92/58/563009258.db2.gz YSDAMWLCNDERLC-RUZDIDTESA-N 1 0 496.518 2.926 1 0 JFAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCO)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966430 563009284 /nfs/dbraw/zinc/00/92/84/563009284.db2.gz CAJZACFJOXOVAH-HSZRJFAPSA-N 1 0 455.465 2.782 1 0 JFAFRO O[C@H](Cn1cnc2c1ncnc2-n1cccn1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022937587 563019052 /nfs/dbraw/zinc/01/90/52/563019052.db2.gz LWMZHFVRUBBCJI-DEOSSOPVSA-N 1 0 494.603 2.780 1 0 JFAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC[NH2+]CCN(C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000022940567 563019564 /nfs/dbraw/zinc/01/95/64/563019564.db2.gz DSLLYIHJPHJURD-LPDOIZGMSA-N 1 0 498.576 2.698 1 0 JFAFRO O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1CCNc1cc[nH+]cc1 ZINC000025981585 563020938 /nfs/dbraw/zinc/02/09/38/563020938.db2.gz PXTAXAVPXXOCQS-INIZCTEOSA-N 1 0 450.973 2.941 1 0 JFAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(Cc3nc(C(C)=O)c[nH]3)cc2)cc1OC ZINC000026019622 563021872 /nfs/dbraw/zinc/02/18/72/563021872.db2.gz OJTNSNXDLZHYDI-FQEVSTJZSA-N 1 0 453.539 2.792 1 0 JFAFRO CCc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(N)nc3)cc2)cc1 ZINC000026189770 563024336 /nfs/dbraw/zinc/02/43/36/563024336.db2.gz REYSXKCQMOFODI-NRFANRHFSA-N 1 0 470.595 2.599 1 0 JFAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](C[C@@H](c2ccccc2)n2nnn(CC)c2=O)CC1 ZINC000026385462 563026999 /nfs/dbraw/zinc/02/69/99/563026999.db2.gz FONZYKBMHXTAGV-DEOSSOPVSA-N 1 0 492.624 2.973 1 0 JFAFRO O=c1oc2cc(F)ccc2n1C1CC[NH+](CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1 ZINC000026498706 563028994 /nfs/dbraw/zinc/02/89/94/563028994.db2.gz GUROZSUTVHXVSF-UHFFFAOYSA-N 1 0 473.526 2.995 1 0 JFAFRO O[C@H](Cn1cnc2c1ncnc2-c1ncon1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026577275 563030750 /nfs/dbraw/zinc/03/07/50/563030750.db2.gz SIDWYOCRSFLKPP-QFIPXVFZSA-N 1 0 496.575 2.644 1 0 JFAFRO NC(=[NH2+])c1cccc(N2CCCCN(C3CCN(S(=O)(=O)Cc4ccccc4)CC3)C2=O)c1 ZINC000026819716 563035533 /nfs/dbraw/zinc/03/55/33/563035533.db2.gz IGDKWFWIZQTKST-UHFFFAOYSA-N 1 0 469.611 2.987 1 0 JFAFRO CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CC[NH2+]CC(C)C)OCO3 ZINC000026950810 563037921 /nfs/dbraw/zinc/03/79/21/563037921.db2.gz ZMTVBBUEAOOPAF-MHZLTWQESA-N 1 0 491.544 2.596 1 0 JFAFRO C[C@](Cc1ccccc1)(NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)NCCC[NH3+] ZINC000027080808 563039013 /nfs/dbraw/zinc/03/90/13/563039013.db2.gz LVTGCWIMXJDBQJ-RBJSKKJNSA-N 1 0 478.637 2.583 1 0 JFAFRO COc1ccc([C@H]([NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)NC2CCCCC2)cc1 ZINC000027106866 563040350 /nfs/dbraw/zinc/04/03/50/563040350.db2.gz XFTWEVMSQCRDSF-GOTSBHOMSA-N 1 0 491.610 2.586 1 0 JFAFRO NC(=[NH2+])c1cccc(-n2ccnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000027714909 563049995 /nfs/dbraw/zinc/04/99/95/563049995.db2.gz SQLDOTAYSBIWSA-UHFFFAOYSA-N 1 0 460.519 2.723 1 0 JFAFRO O=C1NC(=O)[C@@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)COc4ccccc4)CC3)cc2)S1 ZINC000027861507 563052154 /nfs/dbraw/zinc/05/21/54/563052154.db2.gz PHWRVDBDMGQAGS-RBBKRZOGSA-N 1 0 455.580 2.579 1 0 JFAFRO COc1cccc(-n2c(=O)n(C[C@H]([NH3+])c3ccccc3)c(=O)n(CC3CCCCC3)c2=O)c1F ZINC000028109945 563056423 /nfs/dbraw/zinc/05/64/23/563056423.db2.gz LBNPEUXZMBXEEI-IBGZPJMESA-N 1 0 468.529 2.589 1 0 JFAFRO O=c1ccn([C@@H]2C[C@H](O)[C@@H](C[NH2+]C(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 ZINC000028528494 563068272 /nfs/dbraw/zinc/06/82/72/563068272.db2.gz TUZNCXRMWDUVNX-GSLIJJQTSA-N 1 0 469.541 2.767 1 0 JFAFRO CC[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1F)c2=O ZINC000028639578 563072078 /nfs/dbraw/zinc/07/20/78/563072078.db2.gz KZJNCFYRNDIXKH-IBGZPJMESA-N 1 0 452.530 2.872 1 0 JFAFRO CC[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(OC)c1)c2=O ZINC000028640178 563072195 /nfs/dbraw/zinc/07/21/95/563072195.db2.gz DLTSQCJXEGZZQM-FQEVSTJZSA-N 1 0 464.566 2.741 1 0 JFAFRO CC[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1OC)c2=O ZINC000028640172 563072221 /nfs/dbraw/zinc/07/22/21/563072221.db2.gz XPYGUHBVZOVKHZ-FQEVSTJZSA-N 1 0 464.566 2.741 1 0 JFAFRO COc1ccccc1-n1c(=O)[nH]c2cc(C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)ccc2c1=O ZINC000028640741 563072332 /nfs/dbraw/zinc/07/23/32/563072332.db2.gz AQEXRNCWNJOUHF-KRWDZBQOSA-N 1 0 450.539 2.682 1 0 JFAFRO COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)ccc2c1=O ZINC000028641330 563072490 /nfs/dbraw/zinc/07/24/90/563072490.db2.gz ASAZKGOYLHGCGB-SFHVURJKSA-N 1 0 464.566 2.741 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(C[C@H](C(N)=O)c3ccccc32)CC1 ZINC000028706030 563075388 /nfs/dbraw/zinc/07/53/88/563075388.db2.gz OBBNUYJPDLWHID-LADGPHEKSA-N 1 0 490.648 2.764 1 0 JFAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(n3)NC(=O)CO5)C4)c2c1 ZINC000028817448 563079703 /nfs/dbraw/zinc/07/97/03/563079703.db2.gz OIGYEYCIJHXZFJ-MRXNPFEDSA-N 1 0 456.506 2.802 1 0 JFAFRO CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccc(OCCC[NH+]4CCCCC4)cc3)C(=O)C2)c1 ZINC000028870222 563084137 /nfs/dbraw/zinc/08/41/37/563084137.db2.gz DFVZIWWICABJPL-UHFFFAOYSA-N 1 0 499.633 2.834 1 0 JFAFRO C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NC5CC[NH+](C)CC5)cs4)cc3c21 ZINC000028902421 563086326 /nfs/dbraw/zinc/08/63/26/563086326.db2.gz HPMBJLMHMXBQEW-LBPRGKRZSA-N 1 0 466.567 2.548 1 0 JFAFRO COC(=O)c1ccc(N2CCN(C(=O)[C@@H]3C[C@@H]4Cc5c(cccc5OC)C[C@H]4[N@H+](C)C3)CC2)cc1 ZINC000028950378 563086993 /nfs/dbraw/zinc/08/69/93/563086993.db2.gz QETHHTIQYKOZBM-TZBSWOFLSA-N 1 0 477.605 2.866 1 0 JFAFRO NC(=[NH2+])NCCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1 ZINC000029340370 563100996 /nfs/dbraw/zinc/10/09/96/563100996.db2.gz RBCKGMDFAAHELJ-DEOSSOPVSA-N 1 0 457.578 2.961 1 0 JFAFRO COc1ccc(CC[N@H+](C[C@@H](O)COc2ccc(NS(C)(=O)=O)cc2)C(C)C)cc1OC ZINC000029340048 563101012 /nfs/dbraw/zinc/10/10/12/563101012.db2.gz USIYZDCYHOLBQX-HXUWFJFHSA-N 1 0 466.600 2.768 1 0 JFAFRO NC(=O)N1c2cc(Cl)c(F)cc2/C(=C(\OCOC(=O)[C@H](N)CCCC[NH3+])c2cccs2)C1=O ZINC000029480120 563105177 /nfs/dbraw/zinc/10/51/77/563105177.db2.gz NDGHDCFKEDLSNI-IAFNSTAXSA-N 1 0 496.948 2.808 1 0 JFAFRO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000031905088 563108994 /nfs/dbraw/zinc/10/89/94/563108994.db2.gz HOPYOUDXKXJONB-UDRUKRDSSA-N 1 0 484.552 2.715 1 0 JFAFRO CS(=O)(=O)Nc1ccc(OC[C@H](O)C[N@H+](CCO)CCc2ccc(Cl)c(Cl)c2)cc1 ZINC000034395618 563113565 /nfs/dbraw/zinc/11/35/65/563113565.db2.gz CYNFCGYKMNBNLR-QGZVFWFLSA-N 1 0 477.410 2.642 1 0 JFAFRO O=C1CC[C@@]2(O)[C@H]3Cc4ccc(Oc5nnnn5-c5ccccc5)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000034553749 563113807 /nfs/dbraw/zinc/11/38/07/563113807.db2.gz SSAIAGQCSVOGMK-JXHGYLODSA-N 1 0 485.544 2.588 1 0 JFAFRO COc1ccc2nccc(N3CC[C@H](SCC[NH2+]Cc4cc5c(cn4)OCCO5)C3)c2n1 ZINC000034597993 563113939 /nfs/dbraw/zinc/11/39/39/563113939.db2.gz KAFYRFKTTMOFDZ-KRWDZBQOSA-N 1 0 453.568 2.906 1 0 JFAFRO O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]CCOCCC[NH2+]CCc1cccc(Cl)c1)ccc2[O-] ZINC000034946555 563117511 /nfs/dbraw/zinc/11/75/11/563117511.db2.gz SWIWUIRVOIOIIY-IBGZPJMESA-N 1 0 466.003 2.811 1 0 JFAFRO CCN1C(=O)O[C@@]2(CCC[N@@H+](C3CCN(C(=O)c4c5ccccc5sc4NC(N)=O)CC3)C2)C1=O ZINC000034946620 563117572 /nfs/dbraw/zinc/11/75/72/563117572.db2.gz OFFPSSKVZCJPPI-XMMPIXPASA-N 1 0 499.593 2.830 1 0 JFAFRO CCc1nn(CCOCC(F)(F)F)c2c1nc(N1CC[NH2+]CC1)nc2Nc1ccccn1 ZINC000035801629 563120377 /nfs/dbraw/zinc/12/03/77/563120377.db2.gz IQSQJDZWCPHASP-UHFFFAOYSA-N 1 0 450.469 2.516 1 0 JFAFRO COc1ccc(N2N=C(S(C)(=O)=O)[C@H]3CCN(c4ccc(C5(C[NH+](C)C)CC5)cc4)C(=O)[C@@H]32)cc1 ZINC000040392956 563138218 /nfs/dbraw/zinc/13/82/18/563138218.db2.gz JCWCHQSJMSXHAQ-XZOQPEGZSA-N 1 0 496.633 2.888 1 0 JFAFRO NS(=O)(=O)c1ccccc1CCCCOCCCCCC[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 ZINC000040413495 563141078 /nfs/dbraw/zinc/14/10/78/563141078.db2.gz IKZJYCYAHWWOIZ-DEOSSOPVSA-N 1 0 494.654 2.755 1 0 JFAFRO C[C@H]([NH3+])C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O ZINC000040423484 563142385 /nfs/dbraw/zinc/14/23/85/563142385.db2.gz HUNKZBAXZXQBEQ-QGQQZZQASA-N 1 0 462.594 2.658 1 0 JFAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)[C@@H]3Oc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040424570 563142807 /nfs/dbraw/zinc/14/28/07/563142807.db2.gz UGNZNIIHSFXBJI-DHIUTWEWSA-N 1 0 450.539 2.604 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(Cc3ccccc3[C@@H]2O)C1 ZINC000040465590 563144192 /nfs/dbraw/zinc/14/41/92/563144192.db2.gz WNXHVIVAWAFYPD-NYULUDCUSA-N 1 0 474.605 2.831 1 0 JFAFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](c4ccc(C[NH3+])c5ccccc54)C3)[C@H](C)[C@H]12 ZINC000040504831 563144805 /nfs/dbraw/zinc/14/48/05/563144805.db2.gz HPOPDSHSACKCCS-ZLJKAAKFSA-N 1 0 467.591 2.588 1 0 JFAFRO C[NH2+][C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O ZINC000040861395 563150096 /nfs/dbraw/zinc/15/00/96/563150096.db2.gz YKDUDNBQXZHFLC-JRCPAZTJSA-N 1 0 474.605 2.561 1 0 JFAFRO CCOC(=O)c1ccc(OC(=O)[C@@H]2CC=NN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000040863516 563150558 /nfs/dbraw/zinc/15/05/58/563150558.db2.gz BMPULLKESXCNQS-QRWLVFNGSA-N 1 0 477.439 2.733 1 0 JFAFRO COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1ccc(CNC(=O)[C@H](C)[NH3+])s1 ZINC000040913921 563155015 /nfs/dbraw/zinc/15/50/15/563155015.db2.gz HAIVUPRJVLMSPN-LBPRGKRZSA-N 1 0 481.500 2.855 1 0 JFAFRO C[C@H]([NH3+])C(=O)NCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)cs1 ZINC000040913754 563155046 /nfs/dbraw/zinc/15/50/46/563155046.db2.gz MNESFLXWDRHBTN-LBPRGKRZSA-N 1 0 451.474 2.846 1 0 JFAFRO NS(=O)(=O)c1cccc(CCCCCCOCCCC[NH2+]C[C@H](O)c2ccc(O)c(CO)c2)c1 ZINC000040938013 563158430 /nfs/dbraw/zinc/15/84/30/563158430.db2.gz VLVDEVCGKJEOKJ-VWLOTQADSA-N 1 0 494.654 2.755 1 0 JFAFRO CN(CCC[NH+]1CCC2(CC1)OCc1ccccc12)C(=O)[C@H](c1ccc(F)c(F)c1)n1cnnn1 ZINC000040952630 563160080 /nfs/dbraw/zinc/16/00/80/563160080.db2.gz KWXOIRHBFJEXMD-QHCPKHFHSA-N 1 0 482.535 2.911 1 0 JFAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)N[C@@H]3c4ccccc4S[C@H]3C2=O)CC1 ZINC000040980330 563162396 /nfs/dbraw/zinc/16/23/96/563162396.db2.gz DPQUATRKCICZPZ-FGZHOGPDSA-N 1 0 452.580 2.975 1 0 JFAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)N[C@H]3c4ccccc4S[C@@H]3C2=O)CC1 ZINC000040980332 563162448 /nfs/dbraw/zinc/16/24/48/563162448.db2.gz DPQUATRKCICZPZ-VXKWHMMOSA-N 1 0 452.580 2.975 1 0 JFAFRO C[NH+]1CCN(c2ccc(-c3cnc4ccn(S(=O)(=O)c5cccc6nonc65)c4c3)cn2)CC1 ZINC000043009210 563163944 /nfs/dbraw/zinc/16/39/44/563163944.db2.gz CRXFYGMLTVAQJD-UHFFFAOYSA-N 1 0 475.534 2.623 1 0 JFAFRO CCCCc1c2nccnc2[nH]c1-c1ccc(O)c(-c2cn(CCOCCOCC[NH3+])nn2)c1 ZINC000043060089 563165642 /nfs/dbraw/zinc/16/56/42/563165642.db2.gz SIUXIGRIGVUACE-UHFFFAOYSA-N 1 0 465.558 2.924 1 0 JFAFRO C[C@@H]1CCC[N@@H+]1CCc1ccc(-c2ccc(S(=O)(=O)N3CCS(=O)(=O)CC3)cc2)cc1 ZINC000043074947 563166618 /nfs/dbraw/zinc/16/66/18/563166618.db2.gz WUKAZLUXSULUEP-LJQANCHMSA-N 1 0 462.637 2.800 1 0 JFAFRO COc1ccc2nccc(N(C)CC3(O)CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000045168513 563173789 /nfs/dbraw/zinc/17/37/89/563173789.db2.gz CGYBAXRVUBEPOQ-UHFFFAOYSA-N 1 0 465.554 2.704 1 0 JFAFRO COc1ccc2ncc(F)c([C@H](O)CN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000045188626 563174961 /nfs/dbraw/zinc/17/49/61/563174961.db2.gz IOVRLCFTMBDNMI-JOCHJYFZSA-N 1 0 468.529 2.836 1 0 JFAFRO NC(=O)c1ccccc1Nc1nc(Nc2cccc(N3CC[NH+](CCO)CC3)c2)ncc1Cl ZINC000045191558 563175935 /nfs/dbraw/zinc/17/59/35/563175935.db2.gz WDNXEAFLBLPCQM-UHFFFAOYSA-N 1 0 467.961 2.830 1 0 JFAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(-n3cccn3)c2)CCCOC1 ZINC000045283678 563183437 /nfs/dbraw/zinc/18/34/37/563183437.db2.gz WYAJCDWGUPQGAC-NXCFDTQHSA-N 1 0 484.547 2.854 1 0 JFAFRO COc1ccc2ncc(F)c([C@@H](O)CN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000045322376 563188421 /nfs/dbraw/zinc/18/84/21/563188421.db2.gz IOVRLCFTMBDNMI-QFIPXVFZSA-N 1 0 468.529 2.836 1 0 JFAFRO COc1ccc2ncc(F)c(CCN3CC[C@H]([NH2+]Cc4cc5c(s4)CCCN5)[C@H](O)C3)c2n1 ZINC000045324171 563189100 /nfs/dbraw/zinc/18/91/00/563189100.db2.gz DREYGDJWAFTMIL-GHTZIAJQSA-N 1 0 471.602 2.965 1 0 JFAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(CNC(=O)c2ccc(C)[nH]c2=O)CC1 ZINC000045496566 563195823 /nfs/dbraw/zinc/19/58/23/563195823.db2.gz AICYJQTUJDSUTM-UHFFFAOYSA-N 1 0 476.961 2.639 1 0 JFAFRO O=C(CN1C[C@H](c2ccccc2)CC1=O)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1 ZINC000049046294 563199417 /nfs/dbraw/zinc/19/94/17/563199417.db2.gz RTSLMYXQERUVCS-NOZRDPDXSA-N 1 0 458.562 2.902 1 0 JFAFRO CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(CCC[NH+]4CCN(c5ccccc5)CC4)C(=O)[C@H]31)[C@H](C)C2 ZINC000058539333 563207103 /nfs/dbraw/zinc/20/71/03/563207103.db2.gz WYGBIRAMGFCIIV-CFCGIFGPSA-N 1 0 465.594 2.718 1 0 JFAFRO COc1ccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCC[NH+](C)C)c4)n3c2)cn1 ZINC000061895558 563209720 /nfs/dbraw/zinc/20/97/20/563209720.db2.gz MKDXFFGPPTXOKO-UHFFFAOYSA-N 1 0 458.522 2.932 3 0 JFAFRO CCCCC[C@H](O)/C=C/C=C(\C[C@H](O)CO)[C@H](CCC[C@H](CCC(=O)[O-])[NH2+]CC)[NH2+]C[C@H](C)O ZINC000085490891 291482901 /nfs/dbraw/zinc/48/29/01/291482901.db2.gz UWYNAFNVRBWHDH-QSPQFLSLSA-N 1 0 486.694 2.506 1 0 biogenic,in-vitro JFAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 ZINC000004057139 194373096 /nfs/dbraw/zinc/37/30/96/194373096.db2.gz QVSKVHWIRBPLKY-JJEOQYAHSA-N 1 0 452.555 2.610 1 0 JFAFRO CN(C)C(=[NH2+])c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1 ZINC000001494736 562920527 /nfs/dbraw/zinc/92/05/27/562920527.db2.gz KTKWJLASMIQMBZ-UHFFFAOYSA-N 1 0 473.986 2.855 1 0 JFAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCCC[NH+](C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000003799266 562928447 /nfs/dbraw/zinc/92/84/47/562928447.db2.gz YPFPNLDTVOTTIA-QQJYNPJZSA-N 1 0 484.549 2.655 1 0 JFAFRO NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)c1 ZINC000003834155 562929664 /nfs/dbraw/zinc/92/96/64/562929664.db2.gz SHAPLXCLVYRXBM-QFIPXVFZSA-N 1 0 450.564 2.636 1 0 JFAFRO CN(C(=O)[C@H](Cc1ccc(C(=[NH2+])NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 ZINC000003928465 562930072 /nfs/dbraw/zinc/93/00/72/562930072.db2.gz ZPDICRPCOSQEDS-DEOSSOPVSA-N 1 0 493.633 2.919 1 0 in-vivo JFAFRO CCn1cc(C(=O)NC[C@H]2CCC[N@@H+]2CC)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000003959360 562930952 /nfs/dbraw/zinc/93/09/52/562930952.db2.gz MSFAYPWXVKTQET-LJQANCHMSA-N 1 0 488.654 2.800 3 0 JFAFRO CC[NH+](CC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000004101737 562932464 /nfs/dbraw/zinc/93/24/64/562932464.db2.gz MJRVBXPSNXRVFC-DNQXCXABSA-N 1 0 451.567 2.999 3 0 JFAFRO Cn1cc(NC(=O)c2cc(NC(=O)CCC=C3[C@H]4CC[C@@H]3N=N4)cn2C)cc1C(=O)NCC[NH+](C)C ZINC000005537203 562934024 /nfs/dbraw/zinc/93/40/24/562934024.db2.gz YJGRWHYWBQBBSY-BGYRXZFFSA-N 1 0 494.600 2.549 1 0 JFAFRO COc1ccc2ccccc2c1C[N@H+]1CCc2nnc([C@H](NS(C)(=O)=O)C(C)C)n2CC1 ZINC000012031811 562958726 /nfs/dbraw/zinc/95/87/26/562958726.db2.gz QVLOYTCRYAGEST-JOCHJYFZSA-N 1 0 457.600 2.745 1 0 JFAFRO C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)[NH+](C)C ZINC000013581849 562975785 /nfs/dbraw/zinc/97/57/85/562975785.db2.gz HIHPOLCVAWABTN-KVJIRVJXSA-N 1 0 456.631 2.652 1 0 JFAFRO O=C(c1ccc2c(n1)CC[NH2+]C2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000013584058 562976124 /nfs/dbraw/zinc/97/61/24/562976124.db2.gz GWRRKTDSIRYUDT-UHFFFAOYSA-N 1 0 470.982 2.681 1 0 JFAFRO COCCOCc1cc2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n(C2CCCC2)c1=O ZINC000013641610 562980159 /nfs/dbraw/zinc/98/01/59/562980159.db2.gz USXVSXDTKIDDDT-UHFFFAOYSA-N 1 0 479.585 2.618 1 0 JFAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2ncccc21 ZINC000013641369 562980189 /nfs/dbraw/zinc/98/01/89/562980189.db2.gz VUAPYCRJLHPJMB-BKMJKUGQSA-N 1 0 476.964 2.717 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(C[S@](=O)c3ccccc32)CC1 ZINC000013687599 562984592 /nfs/dbraw/zinc/98/45/92/562984592.db2.gz GIOQHMFHWRRWAZ-GMWXTNTRSA-N 1 0 481.662 2.913 1 0 JFAFRO COC(=O)c1cc2c(ccc3c2O[C@@H](C[NH+]2CCC(Nc4ccccc4)(C(N)=O)CC2)CO3)[nH]1 ZINC000013726433 562984870 /nfs/dbraw/zinc/98/48/70/562984870.db2.gz TZWWOCFOYDRGRO-KRWDZBQOSA-N 1 0 464.522 2.526 1 0 JFAFRO COc1cc(F)ccc1N1CC[NH+](CCCNc2c3nc(C)n(C)c3ncc2C(=O)N(C)C)CC1 ZINC000013764608 562990503 /nfs/dbraw/zinc/99/05/03/562990503.db2.gz WVWJSNRBDAWBBF-UHFFFAOYSA-N 1 0 483.592 2.750 1 0 JFAFRO CC[NH+](CC)CCCNS(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1 ZINC000013808769 562995582 /nfs/dbraw/zinc/99/55/82/562995582.db2.gz XRMAIQZIMRILDM-MRXNPFEDSA-N 1 0 459.918 2.602 1 0 JFAFRO CC[NH+](CC)CCNC(=O)c1cc(Br)c(N)c(I)c1OC ZINC000013814384 562996140 /nfs/dbraw/zinc/99/61/40/562996140.db2.gz XVNXOBPQNUKIJT-UHFFFAOYSA-N 1 0 470.149 2.716 1 0 JFAFRO O=C1C[C@H]2NCCC[NH2+]CCCCN(CCCN1)C(=O)[C@@H]1c3cc2ccc3O[C@H]1c1ccc(O)cc1 ZINC000014853948 563006455 /nfs/dbraw/zinc/00/64/55/563006455.db2.gz ASCIWXOCZAWSON-MVNQZMKCSA-N 1 0 492.620 2.752 1 0 JFAFRO CN(c1cc(/C=C\C2CC2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)c1)S(C)(=O)=O ZINC000014960416 563008363 /nfs/dbraw/zinc/00/83/63/563008363.db2.gz ZHPLYLNRGJDZPC-LKPWTTCZSA-N 1 0 497.661 2.960 1 0 JFAFRO CN(CCO)C(=O)CCCOc1ccccc1C[NH2+]C[C@@H](O)c1cc(Br)cs1 ZINC000014967007 563009426 /nfs/dbraw/zinc/00/94/26/563009426.db2.gz VJSGXEKYDDISET-QGZVFWFLSA-N 1 0 471.417 2.944 1 0 JFAFRO O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000020723973 563016323 /nfs/dbraw/zinc/01/63/23/563016323.db2.gz DWKHSKYUERWFEQ-UHFFFAOYSA-N 1 0 480.012 2.888 3 0 JFAFRO CC[NH+](CC)CCOc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC ZINC000026399602 563027479 /nfs/dbraw/zinc/02/74/79/563027479.db2.gz BVMBDGZIAIUXSA-SANMLTNESA-N 1 0 463.534 2.800 1 0 JFAFRO CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=[NH2+])NN)cc2)C(=O)N(C)C2CCCC2)cc1 ZINC000026495194 563028694 /nfs/dbraw/zinc/02/86/94/563028694.db2.gz IFLMQBXLILBRQM-QHCPKHFHSA-N 1 0 485.654 2.718 1 0 in-vivo JFAFRO CNC(=O)NC1CC[NH+](CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026503671 563029315 /nfs/dbraw/zinc/02/93/15/563029315.db2.gz RKVDJYGMZAFHDI-NRFANRHFSA-N 1 0 458.628 2.874 1 0 JFAFRO O[C@@H](Cn1cnc2c1ncnc2-n1cccc1)C[NH+]1CCN([C@H](c2ccccc2)c2ccncc2)CC1 ZINC000026576095 563030495 /nfs/dbraw/zinc/03/04/95/563030495.db2.gz YSOVKHHHOJIKLJ-AOYPEHQESA-N 1 0 494.603 2.780 1 0 JFAFRO CCNC(=O)Oc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C1CCCCC1 ZINC000026668107 563033105 /nfs/dbraw/zinc/03/31/05/563033105.db2.gz UUBLAEDHGPEGDK-ICSRJNTNSA-N 1 0 464.994 2.963 1 0 JFAFRO COc1ccccc1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](C)[NH3+] ZINC000027435454 563044204 /nfs/dbraw/zinc/04/42/04/563044204.db2.gz OARVSZIEJWIMBW-COPCDDAFSA-N 1 0 468.598 2.629 1 0 JFAFRO O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 ZINC000027553816 563046145 /nfs/dbraw/zinc/04/61/45/563046145.db2.gz MMFQLEKDJAJTRZ-UHFFFAOYSA-N 1 0 493.427 2.594 1 0 JFAFRO [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)c1nccs1 ZINC000027622666 563047315 /nfs/dbraw/zinc/04/73/15/563047315.db2.gz FRCXQVKBFTWCHI-PMACEKPBSA-N 1 0 456.612 2.954 1 0 JFAFRO NC(=[NH2+])c1cccc(-c2noc(N)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000027749780 563051238 /nfs/dbraw/zinc/05/12/38/563051238.db2.gz CXBBRHOHUBQVKY-UHFFFAOYSA-N 1 0 476.518 2.775 1 0 JFAFRO CC(C)C(=O)N1CCn2cc(C3=C(c4c[nH][n+]5ccccc45)C(=O)NC3=O)c3cccc(c32)C1 ZINC000028119699 563056755 /nfs/dbraw/zinc/05/67/55/563056755.db2.gz PSPRVPOUXLRHOH-FQEVSTJZSA-O 1 0 454.510 2.864 1 0 JFAFRO CC1(C)CCN(S(=O)(=O)CCC[NH+]2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1 ZINC000028131751 563057322 /nfs/dbraw/zinc/05/73/22/563057322.db2.gz CMJFOJMZVJTMOL-UHFFFAOYSA-N 1 0 493.670 2.742 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(C[C@H](O)c3ccccc32)CC1 ZINC000028257675 563059207 /nfs/dbraw/zinc/05/92/07/563059207.db2.gz QKKILULFJWHMHC-RPWUZVMVSA-N 1 0 474.605 2.930 1 0 JFAFRO CC[NH+](CC)CCN1c2cc(C(N)=O)cc(C(F)(F)F)c2[C@](O)(c2cccc(OC)c2)C1=O ZINC000028341740 563060447 /nfs/dbraw/zinc/06/04/47/563060447.db2.gz DZOVKPXJPXFSOO-JOCHJYFZSA-N 1 0 465.472 2.737 1 0 JFAFRO O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1C[C@@H](N1CC[NH2+]CC1)C2 ZINC000028368668 563062210 /nfs/dbraw/zinc/06/22/10/563062210.db2.gz CUWRKWIRHCIOQH-FQEVSTJZSA-N 1 0 472.524 2.993 1 0 JFAFRO CN(C)C(=[NH2+])c1ccc(C(=O)N[C@@H](CC(=O)Nc2ccc(Cl)cn2)C(=O)N2CCCCC2)cc1 ZINC000028374348 563062622 /nfs/dbraw/zinc/06/26/22/563062622.db2.gz FJDQJAPBVNYPKX-IBGZPJMESA-N 1 0 484.988 2.762 1 0 JFAFRO C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CC[NH2+]CC3)n2C)n1)C(C)(C)O ZINC000028523530 563066859 /nfs/dbraw/zinc/06/68/59/563066859.db2.gz LEDIBFYVBILUQI-HNNXBMFYSA-N 1 0 454.550 2.946 1 0 JFAFRO CC(C)(C)c1nc(N2CC[NH+](CCCCn3cc(Cl)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1 ZINC000028567691 563069848 /nfs/dbraw/zinc/06/98/48/563069848.db2.gz BZVWETBNKDFSQG-UHFFFAOYSA-N 1 0 488.942 2.899 1 0 JFAFRO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(F)cc1)c2=O ZINC000028639891 563072100 /nfs/dbraw/zinc/07/21/00/563072100.db2.gz SGQUHSDPVZWISJ-HXUWFJFHSA-N 1 0 452.530 2.872 1 0 JFAFRO O=C(NCCC[NH+]1CCCCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O ZINC000028639604 563072113 /nfs/dbraw/zinc/07/21/13/563072113.db2.gz IWAHUQRZIUVMSG-UHFFFAOYSA-N 1 0 454.958 2.997 1 0 in-vivo JFAFRO COc1cccc(-n2c(=O)[nH]c3cc(C(=O)NCCC[N@@H+]4CCCC[C@@H]4C)ccc3c2=O)c1 ZINC000028640745 563072298 /nfs/dbraw/zinc/07/22/98/563072298.db2.gz AFFGCXRAHFDQEM-KRWDZBQOSA-N 1 0 450.539 2.682 1 0 JFAFRO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(F)cc1)c2=O ZINC000028641153 563072376 /nfs/dbraw/zinc/07/23/76/563072376.db2.gz PZWCCKJQEJQZAW-QGZVFWFLSA-N 1 0 452.530 2.872 1 0 JFAFRO Cc1ccc(O)c(Cn2c3cccc(C)c3nc2NC2CCN(C[C@H](O)C[NH+](C)C)CC2)n1 ZINC000028710365 563076083 /nfs/dbraw/zinc/07/60/83/563076083.db2.gz VEAIXSURJBHRBU-HXUWFJFHSA-N 1 0 452.603 2.601 1 0 JFAFRO CC(C)([NH3+])CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-n3cccc3-c3nn[nH]n3)cc2)C1=O ZINC000028754877 563077571 /nfs/dbraw/zinc/07/75/71/563077571.db2.gz WMKWHXLJHDPJOR-OAQYLSRUSA-N 1 0 498.591 2.749 1 0 JFAFRO C[NH+](C)CCn1c2ccccc2c(=O)n(Cc2ccc(C(=O)Nc3ccccc3N)cc2)c1=O ZINC000028826547 563082516 /nfs/dbraw/zinc/08/25/16/563082516.db2.gz GLVKGOKWCOFFOB-UHFFFAOYSA-N 1 0 457.534 2.608 1 0 JFAFRO Cn1c(=O)cccc1N1CCN(C(=O)[C@@H]2C[C@@H]3c4cccc5[nH]c(Cl)c(c54)C[C@H]3[N@H+](C)C2)CC1 ZINC000029038696 563091003 /nfs/dbraw/zinc/09/10/03/563091003.db2.gz CVRHJJACAHBCKK-HGHGUNKESA-N 1 0 480.012 2.829 1 0 JFAFRO CC[N@H+](CCCc1ccc(F)cc1)C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1 ZINC000029039049 563091054 /nfs/dbraw/zinc/09/10/54/563091054.db2.gz PEKYRUYJONXHSA-VGSWGCGISA-N 1 0 469.565 2.842 1 0 JFAFRO C[NH+]1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)n2)CC1 ZINC000029127778 563095876 /nfs/dbraw/zinc/09/58/76/563095876.db2.gz GGVFNPFXQLBATK-UHFFFAOYSA-N 1 0 492.605 2.797 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccc2Cl)CC1 ZINC000029227713 563098975 /nfs/dbraw/zinc/09/89/75/563098975.db2.gz IQRHMJFUVNDEDU-OAQYLSRUSA-N 1 0 468.001 2.935 1 0 JFAFRO COc1ccc(CC[N@H+](C[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)C(C)C)cc1OC ZINC000029340050 563100998 /nfs/dbraw/zinc/10/09/98/563100998.db2.gz USIYZDCYHOLBQX-FQEVSTJZSA-N 1 0 466.600 2.768 1 0 JFAFRO O=C(COc1ccc(OCC[NH2+]C[C@@H](O)COc2ccccc2)cc1)NCCOc1ccccc1 ZINC000029474034 563104843 /nfs/dbraw/zinc/10/48/43/563104843.db2.gz CXBYCGFEGIBFMK-JOCHJYFZSA-N 1 0 480.561 2.669 1 0 JFAFRO CCN1C(=O)C[C@@]2(CCC[N@@H+](C3CCN(C(=O)c4c5ccccc5sc4NC(N)=O)CC3)C2)C1=O ZINC000034946608 563117522 /nfs/dbraw/zinc/11/75/22/563117522.db2.gz IAFFCLRJGRDXQR-RUZDIDTESA-N 1 0 497.621 2.858 1 0 JFAFRO COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC[NH+](C)C)n4)c3n2)cc(OC)c1OC ZINC000036348800 563126501 /nfs/dbraw/zinc/12/65/01/563126501.db2.gz CRKWKHJABOJVAY-UHFFFAOYSA-N 1 0 491.552 2.876 1 0 JFAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)c1cc2ccccc2cn1)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000038149860 563132222 /nfs/dbraw/zinc/13/22/22/563132222.db2.gz KXUKMUPVXLHVKX-LJQANCHMSA-N 1 0 486.498 2.932 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(C[C@@H](O)c3ccccc3O2)C1 ZINC000038157277 563132792 /nfs/dbraw/zinc/13/27/92/563132792.db2.gz VUJQUKGTKIHKSW-MVOZIGHISA-N 1 0 490.604 2.810 1 0 JFAFRO Cc1nn(-c2ncccc2NS(C)(=O)=O)cc1C[NH+]1CCC2(CC1)OCc1ccccc12 ZINC000040395514 563139164 /nfs/dbraw/zinc/13/91/64/563139164.db2.gz BFKKMWFRIGZMNC-UHFFFAOYSA-N 1 0 453.568 2.969 1 0 JFAFRO C[NH2+]CCCOc1cc(F)c(C2=C(Cl)N[C@@H]3NC=NN3C2=N[C@H](C)C(F)(F)F)c(F)c1 ZINC000040577105 563146570 /nfs/dbraw/zinc/14/65/70/563146570.db2.gz PAFFBOHROMYKSI-XLFHBGCDSA-N 1 0 466.842 2.945 1 0 JFAFRO C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cc[nH+]cc5)C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO ZINC000040810564 563148673 /nfs/dbraw/zinc/14/86/73/563148673.db2.gz QLVFVCHGFSLOFQ-VFZWQECSSA-N 1 0 477.605 2.959 1 0 JFAFRO COc1cc(/C=C/C(=O)O[C@@H]2C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](O)[C@H](C2)[N@H+]3C)cc(OC)c1OC ZINC000040866978 563151322 /nfs/dbraw/zinc/15/13/22/563151322.db2.gz WAJCMVOJBHUQJX-FSWJOOFCSA-N 1 0 497.544 2.700 1 0 JFAFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CC[N@H+](CC)C2)cc1 ZINC000040892102 563153271 /nfs/dbraw/zinc/15/32/71/563153271.db2.gz AMISGKITNKHXTK-IRLDBZIGSA-N 1 0 468.554 2.512 1 0 JFAFRO O=C(N[C@H]1CC(=O)N(CCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)C1=O)c1ccccc1 ZINC000040916614 563155721 /nfs/dbraw/zinc/15/57/21/563155721.db2.gz YNRMIAUCXUAVPQ-QFIPXVFZSA-N 1 0 468.985 2.800 1 0 JFAFRO C[C@H]([NH3+])C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCCc2ccccc2)c1 ZINC000040918178 563156123 /nfs/dbraw/zinc/15/61/23/563156123.db2.gz JZWAUNQACIOFKX-HNNXBMFYSA-N 1 0 459.472 2.827 1 0 JFAFRO CN(Cc1ccc(C2=[NH+]CCN2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000040950654 563159483 /nfs/dbraw/zinc/15/94/83/563159483.db2.gz SHKZPYVPIUETPG-UHFFFAOYSA-N 1 0 480.572 2.823 1 0 JFAFRO CN(CC(=O)N1CCN(c2cc[nH+]cc2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000040952463 563159977 /nfs/dbraw/zinc/15/99/77/563159977.db2.gz IGIPWYYCYCUTSL-UHFFFAOYSA-N 1 0 468.561 2.900 1 0 JFAFRO COc1ccc2nccc(NCC3(O)CCC([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000045167185 563172986 /nfs/dbraw/zinc/17/29/86/563172986.db2.gz YSWLSIKYMJOOQG-UHFFFAOYSA-N 1 0 480.594 2.953 1 0 JFAFRO COc1ccc2nccc(N3CCC(O)(CC[NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000045188593 563174903 /nfs/dbraw/zinc/17/49/03/563174903.db2.gz OKEIDGYVMPANKI-UHFFFAOYSA-N 1 0 480.594 2.589 1 0 JFAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)c2c1 ZINC000045227796 563180176 /nfs/dbraw/zinc/18/01/76/563180176.db2.gz KWOZYOYGHDJBPO-VWLOTQADSA-N 1 0 476.577 2.886 1 0 JFAFRO CNC(=O)c1cnc(Nc2ccc(OC[C@H](O)C[NH+](C)C)cc2)nc1Nc1cccc(OC)c1 ZINC000045302304 563186253 /nfs/dbraw/zinc/18/62/53/563186253.db2.gz MWFDPISUNBZGAU-GOSISDBHSA-N 1 0 466.542 2.633 1 0 JFAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]CC(=O)Nc4cc(F)cc(F)c4)CC3)c2n1 ZINC000045334672 563189629 /nfs/dbraw/zinc/18/96/29/563189629.db2.gz HKOFWGUVYKMBRK-NRFANRHFSA-N 1 0 471.508 2.643 1 0 JFAFRO C[C@@H]1CCCCN1S(=O)(=O)CCNc1nc(N2CC[NH+](C)CC2)nc2ccc(Cl)cc21 ZINC000045339215 563190938 /nfs/dbraw/zinc/19/09/38/563190938.db2.gz BCYXGFUHEVHSPR-MRXNPFEDSA-N 1 0 467.039 2.651 1 0 JFAFRO O=c1[nH]c2ccc(F)cc2n1C1CC[NH+](C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 ZINC000045484195 563195336 /nfs/dbraw/zinc/19/53/36/563195336.db2.gz XWZNKQSARMNAJJ-UHFFFAOYSA-N 1 0 458.559 2.959 1 0 JFAFRO Cc1sc2ncn(CC(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)c(=O)c2c1C ZINC000049035580 563198719 /nfs/dbraw/zinc/19/87/19/563198719.db2.gz WMMRHBOBYZRGIN-NRFANRHFSA-N 1 0 477.590 2.974 1 0 JFAFRO COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CC(C[NH3+])C3)c3ccccc32)c2ccccc12 ZINC000049037223 563199168 /nfs/dbraw/zinc/19/91/68/563199168.db2.gz DVVPUVMWZHQFNZ-FQEVSTJZSA-N 1 0 451.548 2.558 1 0 JFAFRO O=C(CN1C[C@@H](c2ccccc2)CC1=O)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1 ZINC000049046300 563199421 /nfs/dbraw/zinc/19/94/21/563199421.db2.gz RTSLMYXQERUVCS-ZCYQVOJMSA-N 1 0 458.562 2.902 1 0 JFAFRO C[NH+]1CCN(CCCOc2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)CC1 ZINC000058590595 563208057 /nfs/dbraw/zinc/20/80/57/563208057.db2.gz PZRLCPXRVVWVEW-UHFFFAOYSA-N 1 0 489.620 2.606 1 0 JFAFRO [NH3+]CC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1 ZINC000060325246 563209470 /nfs/dbraw/zinc/20/94/70/563209470.db2.gz GLTAPZSWBNABCW-UHFFFAOYSA-N 1 0 477.224 2.598 1 0 in-vitro JFAFRO C[C@H](CCO)[NH2+]C[C@@](O)(CCCCCC1CCC([C@@H]2CC[C@@H](O)[C@H](C)[NH2+]2)CC1)CC(=O)[O-] ZINC000085488168 560075828 /nfs/dbraw/zinc/07/58/28/560075828.db2.gz GZXNDIYADJJADM-ZEFXOUSMSA-N 1 0 456.668 2.811 1 0 biogenic,in-vitro JFAFRO O=C(NC[C@@H](O)C[NH+]1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1n[nH]c(=O)c2ccccc21 ZINC000003816884 562928946 /nfs/dbraw/zinc/92/89/46/562928946.db2.gz XBJQRDCFABQBGT-CQSZACIVSA-N 1 0 491.375 2.864 1 0 JFAFRO CC[C@@]1(C2CC[NH+](Cc3ccccn3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O ZINC000011995558 562958208 /nfs/dbraw/zinc/95/82/08/562958208.db2.gz FZWNMHWCZGKZRC-CPJSRVTESA-N 1 0 450.539 2.834 1 0 JFAFRO COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1 ZINC000013443044 562963740 /nfs/dbraw/zinc/96/37/40/562963740.db2.gz BFGLBNDSHKPMMN-WAIKUNEKSA-N 1 0 472.545 2.887 1 0 JFAFRO CCc1cc(Nc2cc(=O)n(CCCC[NH+]3CCN(c4ncccn4)CC3)c(=O)[nH]2)ccc1C ZINC000013522458 562971021 /nfs/dbraw/zinc/97/10/21/562971021.db2.gz SUICSKLUDUYMQZ-UHFFFAOYSA-N 1 0 463.586 2.543 1 0 JFAFRO COc1cc2[nH]c(=O)n([C@H]3CCC[N@H+](CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC ZINC000013558915 562974486 /nfs/dbraw/zinc/97/44/86/562974486.db2.gz QXUIASOSEIHLRS-INIZCTEOSA-N 1 0 483.521 2.542 1 0 JFAFRO C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(N)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000013583091 562976057 /nfs/dbraw/zinc/97/60/57/562976057.db2.gz KKJRZOIQWBSJSZ-PSRNMDMQSA-N 1 0 472.674 2.998 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(C[S@@](=O)c3ccccc32)CC1 ZINC000013687596 562984567 /nfs/dbraw/zinc/98/45/67/562984567.db2.gz GIOQHMFHWRRWAZ-JXNPFXPLSA-N 1 0 481.662 2.913 1 0 JFAFRO CS(=O)(=O)c1ccc(C(=O)NC(=S)NCCC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000013734747 562985752 /nfs/dbraw/zinc/98/57/52/562985752.db2.gz KBCYQCBUNOYDID-UHFFFAOYSA-N 1 0 459.637 2.997 1 0 JFAFRO C[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(N)=[NH2+])c2)=NO1 ZINC000013799335 562993632 /nfs/dbraw/zinc/99/36/32/562993632.db2.gz WTULADZJJBGGRF-DEOSSOPVSA-N 1 0 477.546 2.807 1 0 JFAFRO CN(C(=O)Cc1c[nH]c2ccc(C(N)=[NH2+])cc12)c1ccc(-c2ccccc2S(N)(=O)=O)cc1 ZINC000013835120 563001229 /nfs/dbraw/zinc/00/12/29/563001229.db2.gz IDEBRVLRSCFDGV-UHFFFAOYSA-N 1 0 461.547 2.972 1 0 JFAFRO CN1C(=O)c2ccc(NC(=O)c3cc(OCCC[NH+](C)C)nn3Cc3ccccc3)cc2C1=O ZINC000026028964 563022243 /nfs/dbraw/zinc/02/22/43/563022243.db2.gz DZDBYAFEVMYZQE-UHFFFAOYSA-N 1 0 461.522 2.740 1 0 JFAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](C[C@H](c2ccccc2)n2nnn(CC)c2=O)CC1 ZINC000026385466 563027028 /nfs/dbraw/zinc/02/70/28/563027028.db2.gz FONZYKBMHXTAGV-XMMPIXPASA-N 1 0 492.624 2.973 1 0 JFAFRO O=c1oc2ccccc2n1C1CC[NH+](CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1 ZINC000026496468 563028784 /nfs/dbraw/zinc/02/87/84/563028784.db2.gz ZZNMPZNCGBNJBR-UHFFFAOYSA-N 1 0 455.536 2.856 1 0 JFAFRO CC(C)[C@H](NC(=O)c1cccc(C(N)=[NH2+])c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1 ZINC000026739067 563034634 /nfs/dbraw/zinc/03/46/34/563034634.db2.gz APAWDSLNWRMJAD-QFIPXVFZSA-N 1 0 493.589 2.678 1 0 JFAFRO CC(C)NC(=O)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)CC1 ZINC000026838725 563036737 /nfs/dbraw/zinc/03/67/37/563036737.db2.gz SNGZVYWWNAMYLG-DEOSSOPVSA-N 1 0 470.614 2.959 1 0 JFAFRO NC(=[NH2+])c1cccc(N(CCO)CCCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000026843165 563036946 /nfs/dbraw/zinc/03/69/46/563036946.db2.gz SCLVSSMQENKMDJ-UHFFFAOYSA-N 1 0 452.580 2.717 1 0 JFAFRO CCSCC[C@@H]([NH3+])[C@H](O)C(=O)Nc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000026944487 563037748 /nfs/dbraw/zinc/03/77/48/563037748.db2.gz CCSYRNNCDKIXBH-XLIONFOSSA-N 1 0 477.583 2.735 1 0 JFAFRO CC[C@@H](C)[NH2+]CCc1c2c(nc3cc4c(cc31)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC ZINC000026969725 563038389 /nfs/dbraw/zinc/03/83/89/563038389.db2.gz AXVAJPLOZOOLDJ-LOKFHWFJSA-N 1 0 491.544 2.739 1 0 JFAFRO Cc1cccc(OC[C@H](O)C[NH2+]CCC(=O)Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)c1C ZINC000027108605 563040575 /nfs/dbraw/zinc/04/05/75/563040575.db2.gz LFESZVLGMHFUMU-DYESRHJHSA-N 1 0 452.555 2.522 1 0 JFAFRO NC(=[NH2+])c1cccc(-c2noc(CO)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000027758299 563051413 /nfs/dbraw/zinc/05/14/13/563051413.db2.gz RNSWPSOIKQUFMX-UHFFFAOYSA-N 1 0 491.529 2.685 1 0 JFAFRO O=C(NC(=S)NC1CC[NH+](C[C@@H](O)[C@@H]2COc3ccccc3O2)CC1)c1ccc(Cl)cc1 ZINC000027991528 563053991 /nfs/dbraw/zinc/05/39/91/563053991.db2.gz QUQYDYPCWMHMQD-NQIIRXRSSA-N 1 0 475.998 2.610 1 0 JFAFRO Clc1ccc(N2CCN(c3nc(NCc4ccccc4)nc(N4CC[NH2+]CC4)n3)CC2)cc1 ZINC000028001423 563054316 /nfs/dbraw/zinc/05/43/16/563054316.db2.gz HPDLASIXYTZYGG-UHFFFAOYSA-N 1 0 465.005 2.873 1 0 JFAFRO NC(=[NH2+])c1cccc([C@@H]2C[N@H+](Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C[C@@H]2C(=O)[O-])c1 ZINC000028223480 563058011 /nfs/dbraw/zinc/05/80/11/563058011.db2.gz ZFAKBHPIEAWJLD-VXKWHMMOSA-N 1 0 478.574 2.585 1 0 JFAFRO CCCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](C[N@@H+]2CC[C@H](O)C2)c2ccccc2)cc1 ZINC000028470306 563065307 /nfs/dbraw/zinc/06/53/07/563065307.db2.gz QYAKOPWJZZFMIO-LOSJGSFVSA-N 1 0 487.666 2.715 1 0 JFAFRO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1F)c2=O ZINC000028640763 563072256 /nfs/dbraw/zinc/07/22/56/563072256.db2.gz GEASLMZITZOMJQ-KRWDZBQOSA-N 1 0 452.530 2.872 1 0 JFAFRO COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCC[N@@H+]3CCCC[C@H]3C)ccc2c1=O ZINC000028641332 563072560 /nfs/dbraw/zinc/07/25/60/563072560.db2.gz ASAZKGOYLHGCGB-GOSISDBHSA-N 1 0 464.566 2.741 1 0 JFAFRO O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc([C@@H](O)C3CC[NH2+]CC3)nc2)c(F)c1 ZINC000028711446 563076450 /nfs/dbraw/zinc/07/64/50/563076450.db2.gz MFFIWZRWROSJGF-AVRDEDQJSA-N 1 0 452.490 2.538 1 0 JFAFRO O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc([C@H](O)C3CC[NH2+]CC3)nc2)c(F)c1 ZINC000028711447 563076451 /nfs/dbraw/zinc/07/64/51/563076451.db2.gz MFFIWZRWROSJGF-PGRDOPGGSA-N 1 0 452.490 2.538 1 0 JFAFRO CC(C)(O)CC[C@@H](C[NH3+])C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1 ZINC000028821509 563080572 /nfs/dbraw/zinc/08/05/72/563080572.db2.gz CDMIHUXRKUKJQL-OUOWLKGYSA-N 1 0 468.573 2.987 1 0 JFAFRO COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCC[NH2+]C[C@@H](C)O ZINC000028822230 563080988 /nfs/dbraw/zinc/08/09/88/563080988.db2.gz RBWJHRYYFVUNCZ-CYBMUJFWSA-N 1 0 474.924 2.784 1 0 JFAFRO c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c2c1COC[C@@H]1C[NH2+]CCO1 ZINC000028901143 563086199 /nfs/dbraw/zinc/08/61/99/563086199.db2.gz GZOONDSECSSONX-QFIPXVFZSA-N 1 0 470.537 2.771 1 0 JFAFRO C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)N5CCC([NH+](C)C)CC5)cs4)cc3c21 ZINC000028902410 563086310 /nfs/dbraw/zinc/08/63/10/563086310.db2.gz IHMSQEXABKEFCN-ZDUSSCGKSA-N 1 0 480.594 2.890 1 0 JFAFRO CCNC(=O)[C@H](CC[NH2+]Cc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952327 563087477 /nfs/dbraw/zinc/08/74/77/563087477.db2.gz IZWURKUUGCCQGO-NRFANRHFSA-N 1 0 492.542 2.853 1 0 JFAFRO C[N@@H+]1C[C@H](C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000029038762 563090990 /nfs/dbraw/zinc/09/09/90/563090990.db2.gz SMRNCXKQIBBTEA-HGHGUNKESA-N 1 0 473.606 2.876 1 0 JFAFRO C[NH+]1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C(C)(C)CNC5=O)n2)CC1 ZINC000029127811 563095897 /nfs/dbraw/zinc/09/58/97/563095897.db2.gz XWFUFXHTXQHKMY-UHFFFAOYSA-N 1 0 480.594 2.653 1 0 JFAFRO O=C(Cc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000029132355 563097293 /nfs/dbraw/zinc/09/72/93/563097293.db2.gz OVWRNTYBUBIDEH-OUBLWOLJSA-N 1 0 460.574 2.684 1 0 JFAFRO COc1ccc(CNC(=O)COc2ccc(OCC[NH2+]C[C@@H](O)COc3ccccc3)cc2)cc1 ZINC000029470273 563104536 /nfs/dbraw/zinc/10/45/36/563104536.db2.gz RYFSOZWYOCHTOU-JOCHJYFZSA-N 1 0 480.561 2.799 1 0 JFAFRO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC[NH+](CCO)CCO ZINC000029554248 563106605 /nfs/dbraw/zinc/10/66/05/563106605.db2.gz OBECJVAODZZPOU-UHFFFAOYSA-N 1 0 450.898 2.840 1 0 JFAFRO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(-c3ccc4c(c3)OCO4)c(OC)c1)[N@@H+]1CCC[C@@]21C(=O)OC ZINC000036386509 563128813 /nfs/dbraw/zinc/12/88/13/563128813.db2.gz IISGOVPHVZRYLO-TZKYFUQOSA-N 1 0 492.528 2.774 3 0 JFAFRO COC(=O)[C@@]12CCC[N@@H+]1[C@H](c1ccc(-c3ccc(C(C)=O)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000036386502 563128822 /nfs/dbraw/zinc/12/88/22/563128822.db2.gz SELBCIHJDDGSIT-TZKYFUQOSA-N 1 0 476.529 2.858 3 0 JFAFRO COc1cc(F)c2ncc(F)c([C@@H](O)CN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000036415464 563130169 /nfs/dbraw/zinc/13/01/69/563130169.db2.gz RHYUWDSXUJXJDJ-NRFANRHFSA-N 1 0 486.519 2.975 1 0 JFAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000038149848 563132170 /nfs/dbraw/zinc/13/21/70/563132170.db2.gz CVVVSLQMFYTHMX-GOSISDBHSA-N 1 0 474.487 2.865 1 0 JFAFRO Cc1ccc(C(=O)N2CC[C@H](O)C2)c(OC[C@@H](O)C[NH+]2CCC3(Cc4cc(F)ccc4O3)CC2)c1 ZINC000038431887 563134463 /nfs/dbraw/zinc/13/44/63/563134463.db2.gz YZXXVFCINAUYKV-VXKWHMMOSA-N 1 0 484.568 2.550 1 0 JFAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cnc5c(c4)NC(=O)CS5)CC3)c2c1 ZINC000038454487 563134562 /nfs/dbraw/zinc/13/45/62/563134562.db2.gz LRSMUZQJQTVFKR-QHCPKHFHSA-N 1 0 479.606 2.970 1 0 JFAFRO COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc(C(N)=[NH2+])s4)C3=O)cc2c1 ZINC000039108957 563136158 /nfs/dbraw/zinc/13/61/58/563136158.db2.gz OGMALKMSTCZRBZ-IBGZPJMESA-N 1 0 472.592 2.616 1 0 JFAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)[C@H]3Oc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040424566 563142851 /nfs/dbraw/zinc/14/28/51/563142851.db2.gz UGNZNIIHSFXBJI-PKTZIBPZSA-N 1 0 450.539 2.604 1 0 JFAFRO COc1ccc2cc3[n+](cc2c1OCCCn1ccc(N)nc1=O)CCc1cc2c(cc1-3)OCO2 ZINC000040975185 563161863 /nfs/dbraw/zinc/16/18/63/563161863.db2.gz ICAAIFMRGOLAFJ-UHFFFAOYSA-O 1 0 473.509 2.696 1 0 JFAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)N[C@H]3c4ccccc4S[C@H]3C2=O)CC1 ZINC000040980334 563162445 /nfs/dbraw/zinc/16/24/45/563162445.db2.gz DPQUATRKCICZPZ-FCHUYYIVSA-N 1 0 452.580 2.975 1 0 JFAFRO COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CC[NH2+]CC3)c3ccccc32)c2ccccc12 ZINC000042893089 563163687 /nfs/dbraw/zinc/16/36/87/563163687.db2.gz HLGMXGTZZOBOSI-HXUWFJFHSA-N 1 0 451.548 2.573 1 0 JFAFRO Cn1cc(C2=C(c3cn(CCC[NH+]4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21 ZINC000043024806 563165421 /nfs/dbraw/zinc/16/54/21/563165421.db2.gz RHJNQTDEEXCGSA-UHFFFAOYSA-N 1 0 469.545 2.818 1 0 JFAFRO Cn1cnc2c1ncnc2Nc1n[nH]c2c1CN(C(=O)N[C@H](C[NH+](C)C)c1ccccc1)C2(C)C ZINC000043134439 563167834 /nfs/dbraw/zinc/16/78/34/563167834.db2.gz FFZVTVDOHCMWOO-QGZVFWFLSA-N 1 0 474.573 2.893 1 0 JFAFRO COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[N@@H+](CC2CCN(C(=O)C(C)C)CC2)C[C@@H]1OC ZINC000043200290 563168500 /nfs/dbraw/zinc/16/85/00/563168500.db2.gz WCDPZBYIZZTNIC-IRLDBZIGSA-N 1 0 481.037 2.645 1 0 JFAFRO COc1ccc2nccc(NC(=O)C3(O)CCC([NH2+]Cc4ncc5c(c4Cl)OCCO5)CC3)c2n1 ZINC000045167381 563173182 /nfs/dbraw/zinc/17/31/82/563173182.db2.gz OGRTUUWQGAHUJI-UHFFFAOYSA-N 1 0 499.955 2.860 1 0 JFAFRO COc1ccc2c(=O)ccn(CC[NH+]3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 ZINC000045202949 563179135 /nfs/dbraw/zinc/17/91/35/563179135.db2.gz ADSTXLMGJNXXEK-UHFFFAOYSA-N 1 0 479.606 2.704 1 0 JFAFRO CN1CCC([NH2+]Cc2cccc(-c3ccc(S(=O)(=O)NCCN4CCCC4)s3)c2)CC1 ZINC000045301616 563185875 /nfs/dbraw/zinc/18/58/75/563185875.db2.gz MDHYTAGHILEWOK-UHFFFAOYSA-N 1 0 462.685 2.973 1 0 JFAFRO COc1ccc2nccc(NCC3(O)CC[NH+](C[C@H](O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1 ZINC000045335072 563189915 /nfs/dbraw/zinc/18/99/15/563189915.db2.gz WEIVSGURIMHARU-FQEVSTJZSA-N 1 0 495.605 2.655 1 0 JFAFRO C[NH+](C)CCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n43)ccc2F)CC1 ZINC000045372080 563193853 /nfs/dbraw/zinc/19/38/53/563193853.db2.gz JNRNEEZKJZFVLI-UHFFFAOYSA-N 1 0 494.398 2.984 1 0 JFAFRO NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CC[N@H+](CCCCO[N+](=O)[O-])CC2)cc1 ZINC000045374397 563194106 /nfs/dbraw/zinc/19/41/06/563194106.db2.gz HDDIYOVPLWDDPY-UHFFFAOYSA-N 1 0 489.476 2.616 1 0 JFAFRO O=c1[nH]c2c(cccc2F)n1C1CC[NH+](C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 ZINC000045497076 563195906 /nfs/dbraw/zinc/19/59/06/563195906.db2.gz SZMMDBAEOIFVNU-UHFFFAOYSA-N 1 0 458.559 2.959 1 0 JFAFRO C[NH+](C)CCNC(=O)c1ccc2c(c1)C[C@@H](c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2 ZINC000049112689 563202507 /nfs/dbraw/zinc/20/25/07/563202507.db2.gz APQNRMQVBVAKHO-GOSISDBHSA-N 1 0 457.538 2.612 1 0 JFAFRO C[NH+]1CCN(c2ccc(-c3cnc4c(c3)N(S(=O)(=O)c3cc(F)ccc3F)CCN4)cn2)CC1 ZINC000049918335 563204714 /nfs/dbraw/zinc/20/47/14/563204714.db2.gz YNBJXHBCGCJJCD-UHFFFAOYSA-N 1 0 486.548 2.794 1 0 JFAFRO O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)N4CC[NH+](CC5CCCCC5)CC4)cc3cc-2[nH]1 ZINC000053151282 563205088 /nfs/dbraw/zinc/20/50/88/563205088.db2.gz FPLICEBMVDOYMA-UHFFFAOYSA-N 1 0 487.626 2.701 1 0 JFAFRO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC[N@H+](C)C[C@@H]1C(N)=O ZINC000058555082 563207260 /nfs/dbraw/zinc/20/72/60/563207260.db2.gz WKIVNYVECBOILW-GOSISDBHSA-N 1 0 458.925 2.776 1 0 JFAFRO Cc1nc2nc(C(=O)N(C)CCS(C)(=O)=O)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058582050 563207808 /nfs/dbraw/zinc/20/78/08/563207808.db2.gz GFMFEAABVSLIHJ-UHFFFAOYSA-N 1 0 470.382 2.587 1 0 JFAFRO COCCn1c2ccccc2n(C2CCN(C(=O)C3CC[NH+](Cc4ccncc4)CC3)CC2)c1=O ZINC000058591766 563208167 /nfs/dbraw/zinc/20/81/67/563208167.db2.gz ZHXRHBJNZARCMY-UHFFFAOYSA-N 1 0 477.609 2.920 1 0 JFAFRO CC[N@H+]([C@@H](CC(=O)[O-])C(=O)N1CCCC[C@H]1CCOC1CCN(C(N)=[NH2+])CC1)C1CCCCC1 ZINC000058668760 563208672 /nfs/dbraw/zinc/20/86/72/563208672.db2.gz DDBOMQARYBPMBP-UNMCSNQZSA-N 1 0 479.666 2.630 1 0 JFAFRO C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C ZINC000059064097 563208765 /nfs/dbraw/zinc/20/87/65/563208765.db2.gz SOWOWEPRDWOROA-OIBXWCBGSA-N 1 0 464.610 2.632 1 0 JFAFRO CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)[NH2+][C@]3(CCCN(Cc4ccc(F)cc4)C3=O)[C@H]2C1=O ZINC000061921208 563210982 /nfs/dbraw/zinc/21/09/82/563210982.db2.gz HSKBJCYGLHKUJW-PIXQIBFHSA-N 1 0 465.525 2.661 3 0 JFAFRO CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)[NH2+][C@]3(CCCN(Cc4ccc(C)cc4)C3=O)[C@H]2C1=O ZINC000061921210 563210990 /nfs/dbraw/zinc/21/09/90/563210990.db2.gz HQIYJATXHQFBJJ-DVAKJLRASA-N 1 0 461.562 2.830 3 0 JFAFRO CNC(=[NH2+])N1C=C[C@]2(C[NH2+]C)CC[C@H]3[C@@]45C6=C(C(=O)[O-])[C@]3(O)[C@H](OC)CCCC[C@@H]4CC[C@H](C6)[C@@]52C1 ZINC000103524528 560051291 /nfs/dbraw/zinc/05/12/91/560051291.db2.gz BSXQJVDWYJGZCG-CCHYRXFUSA-N 1 0 498.668 2.703 1 0 biogenic,in-vitro JFAFRO CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCC[NH+]3CCC(C)CC3)c21 ZINC000002456191 562925422 /nfs/dbraw/zinc/92/54/22/562925422.db2.gz XZOKARQEQIMIAK-UHFFFAOYSA-N 1 0 458.422 2.758 3 0 JFAFRO CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCC[N@H+]3CCC[C@H](C)C3)c21 ZINC000002457158 562925471 /nfs/dbraw/zinc/92/54/71/562925471.db2.gz RLLKRXTWSKUMOE-AWEZNQCLSA-N 1 0 458.422 2.758 3 0 JFAFRO CC(C)C[NH+]1CCC(n2nnnc2CCCOc2ccc3[nH]c4nc(=O)[nH]c-4cc3c2)CC1 ZINC000003809126 562928634 /nfs/dbraw/zinc/92/86/34/562928634.db2.gz JFXOBMPINYYVEI-UHFFFAOYSA-N 1 0 450.547 2.695 1 0 JFAFRO COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc5c(cc[nH+]c5N)cc4N)C3=O)cc2c1 ZINC000003828569 562929498 /nfs/dbraw/zinc/92/94/98/562929498.db2.gz NKKBRPCGZZKXSN-QHCPKHFHSA-N 1 0 491.573 2.640 1 0 JFAFRO CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NC[C@H]4CC[N@H+](CC(C)C)C4)c3C2=O)CC1 ZINC000006577583 562937790 /nfs/dbraw/zinc/93/77/90/562937790.db2.gz JKIWFSPGYAUEPD-LJQANCHMSA-N 1 0 470.614 2.971 3 0 JFAFRO CN(CC(=O)NC1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Br)s1 ZINC000009559533 562956536 /nfs/dbraw/zinc/95/65/36/562956536.db2.gz WSGMAVJFMNUYJP-UHFFFAOYSA-N 1 0 486.457 2.912 3 0 JFAFRO [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCc2n[nH]cc2C1)C(c1ccccc1)c1ccccc1 ZINC000013488039 562968088 /nfs/dbraw/zinc/96/80/88/562968088.db2.gz RNEHYHAJCZTRLI-YZXAJQSBSA-N 1 0 471.605 2.781 1 0 JFAFRO CN(C[C@@H]1C[C@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(N2CC[NH2+]CC2)n1 ZINC000013492575 562969907 /nfs/dbraw/zinc/96/99/07/562969907.db2.gz SNKMXSCMYMYPLC-GMAHTHKFSA-N 1 0 459.598 2.881 1 0 JFAFRO COc1ccccc1S(=O)(=O)N(CC(N)=O)c1cc(C)cc(OCCNc2cc[nH+]cc2)c1 ZINC000013494018 562970391 /nfs/dbraw/zinc/97/03/91/562970391.db2.gz DKTPVDUBCWMCJR-UHFFFAOYSA-N 1 0 470.551 2.570 1 0 JFAFRO CCN(C(=O)C1=CCC[C@H]1C(=O)NCc1ccc(C(N)=[NH2+])cc1)c1cc(OC)ccc1OC ZINC000013493931 562970421 /nfs/dbraw/zinc/97/04/21/562970421.db2.gz XNMYWAOSBOAAQB-LJQANCHMSA-N 1 0 450.539 2.994 1 0 JFAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(=O)c(N3CCCC3)nc(Cl)c2-c2ccccc2)cc1 ZINC000013526936 562971602 /nfs/dbraw/zinc/97/16/02/562971602.db2.gz AUNNCOHIIPLPMX-UHFFFAOYSA-N 1 0 464.957 2.764 1 0 JFAFRO CCCCNc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000013527012 562971659 /nfs/dbraw/zinc/97/16/59/562971659.db2.gz OYNIGSOZAGAEKP-UHFFFAOYSA-N 1 0 481.988 2.958 1 0 JFAFRO C[NH+](C)CCc1c2cc(CCN3C(=O)CNC3=O)ccc2[nH]c1C(=O)NCc1ccc(Cl)cc1 ZINC000013557179 562973974 /nfs/dbraw/zinc/97/39/74/562973974.db2.gz DBIADXZRQPHZHL-UHFFFAOYSA-N 1 0 481.984 2.950 1 0 JFAFRO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@H+](CCCOc3ccc(C(N)=O)cc3)C1)CC2 ZINC000013558954 562974553 /nfs/dbraw/zinc/97/45/53/562974553.db2.gz HOLBSRRPMKELFY-FQEVSTJZSA-N 1 0 467.566 2.735 1 0 JFAFRO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@H+](CCCOc3ccc(C(N)=O)cc3)C1)CC2 ZINC000013558953 562974603 /nfs/dbraw/zinc/97/46/03/562974603.db2.gz HOLBSRRPMKELFY-HXUWFJFHSA-N 1 0 467.566 2.735 1 0 JFAFRO Cn1c2cc[nH+]c(N3CCOCC3)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 ZINC000013559676 562974976 /nfs/dbraw/zinc/97/49/76/562974976.db2.gz QBYAEFPHWWOQHK-UHFFFAOYSA-N 1 0 493.562 2.996 1 0 JFAFRO Nc1nc(N2CC[N@@H+]3C[C@@H](COc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585821 562976401 /nfs/dbraw/zinc/97/64/01/562976401.db2.gz YWZNMVWFXLDPBH-HOCLYGCPSA-N 1 0 482.495 2.619 1 0 JFAFRO Nc1nc(N2CC[N@@H+]3C[C@H](COc4cc5ccccc5cn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585842 562976484 /nfs/dbraw/zinc/97/64/84/562976484.db2.gz VYFAKYCVMRPFBH-XLIONFOSSA-N 1 0 497.563 2.889 1 0 JFAFRO [NH3+]Cc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)CCCCc3ccccc3)C2=O)c1 ZINC000013588684 562977732 /nfs/dbraw/zinc/97/77/32/562977732.db2.gz ZJLZERATCUXGCB-QHCPKHFHSA-N 1 0 450.583 2.994 1 0 JFAFRO COc1cccc2c1C[C@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000013762211 562990306 /nfs/dbraw/zinc/99/03/06/562990306.db2.gz CYGKSTHZZXBEKA-YGFVOSGVSA-N 1 0 473.569 2.929 1 0 JFAFRO CCN([C@H]1CCN(Cc2cccc(C(N)=[NH2+])c2)C1=O)S(=O)(=O)c1ccc2ccc(OC)cc2c1 ZINC000013800278 562993863 /nfs/dbraw/zinc/99/38/63/562993863.db2.gz KUYFSDVFEZFXRY-QHCPKHFHSA-N 1 0 480.590 2.944 1 0 JFAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(F)cc1)N(C)[C@@H]2c1ccc(F)cc1 ZINC000013813880 562996117 /nfs/dbraw/zinc/99/61/17/562996117.db2.gz ZEWPCTBEIMKDSX-YQXZIBMNSA-N 1 0 472.488 2.526 1 0 JFAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(C)c1)N(C)[C@@H]2c1cccc(C)c1 ZINC000013813895 562996180 /nfs/dbraw/zinc/99/61/80/562996180.db2.gz AVWRCQVFTFTWCN-STPMEKMUSA-N 1 0 464.562 2.865 1 0 JFAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C ZINC000013863371 563003350 /nfs/dbraw/zinc/00/33/50/563003350.db2.gz KXRXWFZAMRSNDK-REWPJTCUSA-N 1 0 452.599 2.930 1 0 JFAFRO CCOC(=O)C(F)(F)n1cc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)ccc1=O ZINC000014947699 563006870 /nfs/dbraw/zinc/00/68/70/563006870.db2.gz CHYVFUFZPSUCHV-DCPHZVHLSA-N 1 0 465.472 2.629 1 0 JFAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966357 563009213 /nfs/dbraw/zinc/00/92/13/563009213.db2.gz OJPCZEDCYHLAEY-VWLOTQADSA-N 1 0 496.518 2.926 1 0 JFAFRO CCNC(=O)CN1c2cc(-c3c(N)nc(N)[nH+]c3CC)ccc2O[C@@](C)(c2cc(F)cc(F)c2)C1=O ZINC000014966462 563009346 /nfs/dbraw/zinc/00/93/46/563009346.db2.gz YSDAMWLCNDERLC-VWLOTQADSA-N 1 0 496.518 2.926 1 0 JFAFRO O=C(C1CCN(S(=O)(=O)c2cccc3cccnc32)CC1)N1CC[NH+](C2CCCC2)CC1 ZINC000020211536 563015876 /nfs/dbraw/zinc/01/58/76/563015876.db2.gz MUHLYBGXULTZNZ-UHFFFAOYSA-N 1 0 456.612 2.722 3 0 JFAFRO O[C@H](Cn1cnc(-n2cccn2)c2ncnc1-2)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022937617 563019216 /nfs/dbraw/zinc/01/92/16/563019216.db2.gz BUCPKVPVMQBQHF-DEOSSOPVSA-N 1 0 494.603 2.732 1 0 JFAFRO CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@H](CC)NC(=O)c2ccc(C(N)=[NH2+])cc2F)CC1 ZINC000026398913 563027454 /nfs/dbraw/zinc/02/74/54/563027454.db2.gz LQHWNHQINCFOIZ-IBGZPJMESA-N 1 0 462.566 2.836 1 0 JFAFRO O=c1oc2ccccc2n1C1CC[NH+](CCCCN2C(=O)c3cc(F)ccc3S2(=O)=O)CC1 ZINC000026503012 563029213 /nfs/dbraw/zinc/02/92/13/563029213.db2.gz RVWSEMKVGGVMFS-UHFFFAOYSA-N 1 0 473.526 2.995 1 0 JFAFRO CCCC[NH2+]CCc1c2c(nc3cc4c(cc31)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC ZINC000026947370 563037865 /nfs/dbraw/zinc/03/78/65/563037865.db2.gz HSIOCZGVPLBDQS-HHHXNRCGSA-N 1 0 491.544 2.741 1 0 JFAFRO O=C(NCCCC[NH2+]CCCNC(=O)c1cc(Br)c[nH]1)c1cc(Br)c[nH]1 ZINC000026968936 563038281 /nfs/dbraw/zinc/03/82/81/563038281.db2.gz YLDAAMRRCXMEJK-UHFFFAOYSA-N 1 0 489.212 2.788 1 0 JFAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)c1nc2ccccc2s1 ZINC000027216608 563042265 /nfs/dbraw/zinc/04/22/65/563042265.db2.gz NUHSLCPNNDENLB-PMACEKPBSA-N 1 0 478.622 2.892 1 0 JFAFRO CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)C(C)(C)[NH3+] ZINC000027866636 563052295 /nfs/dbraw/zinc/05/22/95/563052295.db2.gz IJRMHDAHVITBNS-FCHUYYIVSA-N 1 0 453.583 2.522 1 0 JFAFRO CN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)C1=O ZINC000027876320 563052637 /nfs/dbraw/zinc/05/26/37/563052637.db2.gz KQDYMBSCZWIPMB-DEOSSOPVSA-N 1 0 495.605 2.620 1 0 JFAFRO [NH3+][C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](OC(=O)Nc2ccc(I)cc2)C1 ZINC000027997341 563054208 /nfs/dbraw/zinc/05/42/08/563054208.db2.gz KDGSVHGIVBVYFE-RCBQFDQVSA-N 1 0 457.312 2.958 1 0 JFAFRO Cc1ccccc1N1CCN(S(=O)(=O)C[C@@]23CC[C@@H](C[C@@H]2NC(=O)CC(C)(C)[NH3+])C3(C)C)CC1 ZINC000028260999 563059441 /nfs/dbraw/zinc/05/94/41/563059441.db2.gz YJWSYPIASIIWKG-YBXDKENTSA-N 1 0 490.714 2.885 1 0 JFAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2cc(OCCC[n+]4ccccc4)ccc2nc1-3 ZINC000028360242 563061684 /nfs/dbraw/zinc/06/16/84/563061684.db2.gz FXOLWRREUNRSBP-NDEPHWFRSA-N 1 0 484.532 2.836 1 0 JFAFRO CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(OCC[n+]4cccc(F)c4)cc2cc1C3 ZINC000028366130 563062042 /nfs/dbraw/zinc/06/20/42/563062042.db2.gz BHSMKKMDLVJZPG-MHZLTWQESA-N 1 0 488.495 2.585 1 0 JFAFRO CC[NH+](CC)CCNC(=S)NC[C@H]1CN(c2ccc(-n3nnc4ccccc43)c(F)c2)C(=O)O1 ZINC000028524960 563067373 /nfs/dbraw/zinc/06/73/73/563067373.db2.gz LJGRWZMLXARQQT-KRWDZBQOSA-N 1 0 485.589 2.691 1 0 JFAFRO Cc1ccc(NCS(=O)(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000028568885 563070191 /nfs/dbraw/zinc/07/01/91/563070191.db2.gz DGZHFDPEZCYIQZ-UHFFFAOYSA-N 1 0 466.563 2.687 1 0 JFAFRO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1F)c2=O ZINC000028639575 563072033 /nfs/dbraw/zinc/07/20/33/563072033.db2.gz KZJNCFYRNDIXKH-LJQANCHMSA-N 1 0 452.530 2.872 1 0 JFAFRO COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCC[N@@H+]4CCCC[C@H]4C)ccc3c2=O)cc1 ZINC000028640759 563072265 /nfs/dbraw/zinc/07/22/65/563072265.db2.gz AJWVSAKDQOWOOW-QGZVFWFLSA-N 1 0 450.539 2.682 1 0 JFAFRO COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCC[N@@H+]4CCCC[C@H]4C)ccc3c2=O)cc1 ZINC000028641507 563072566 /nfs/dbraw/zinc/07/25/66/563072566.db2.gz UEBVZMGFLATZNS-GOSISDBHSA-N 1 0 464.566 2.741 1 0 JFAFRO Cc1ccc(O)c(Cn2c3cccc(C)c3nc2NC2CCN(C[C@@H](O)C[NH+](C)C)CC2)n1 ZINC000028710366 563076106 /nfs/dbraw/zinc/07/61/06/563076106.db2.gz VEAIXSURJBHRBU-FQEVSTJZSA-N 1 0 452.603 2.601 1 0 JFAFRO O=C(N[C@@H](C(=O)N1CCC(C[N@H+]2CC[C@@H](O)C2)CC1)c1ccccc1)c1ccc2cc[nH]c2c1 ZINC000028957260 563088414 /nfs/dbraw/zinc/08/84/14/563088414.db2.gz BIZZGFVWGVGNGU-ILBGXUMGSA-N 1 0 460.578 2.944 1 0 JFAFRO CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2c1CC(=O)N2 ZINC000028957981 563088590 /nfs/dbraw/zinc/08/85/90/563088590.db2.gz FWRDQWRLAILBSL-IBGZPJMESA-N 1 0 490.560 2.818 1 0 JFAFRO CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2cc(F)ccc2c(C[n+]2ccccc2)c1C3 ZINC000029127153 563095511 /nfs/dbraw/zinc/09/55/11/563095511.db2.gz LDWQPNPNQKJQCW-MHZLTWQESA-N 1 0 472.496 2.945 1 0 JFAFRO CC[NH+]1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)[C@H](C)CNC5=O)n2)CC1 ZINC000029127874 563095937 /nfs/dbraw/zinc/09/59/37/563095937.db2.gz GITCIQPIHDKHIG-CQSZACIVSA-N 1 0 480.594 2.869 1 0 JFAFRO CC[NH+]1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)[C@@H](C)CNC5=O)n2)CC1 ZINC000029127875 563095990 /nfs/dbraw/zinc/09/59/90/563095990.db2.gz GITCIQPIHDKHIG-AWEZNQCLSA-N 1 0 480.594 2.869 1 0 JFAFRO CN(C(=O)[C@H](Cc1ccc(C(=[NH2+])NN)s1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 ZINC000029408397 563103034 /nfs/dbraw/zinc/10/30/34/563103034.db2.gz RXQYJAKWFMZJKT-NRFANRHFSA-N 1 0 499.662 2.981 1 0 JFAFRO CCCCN(C)C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1 ZINC000029561547 563107073 /nfs/dbraw/zinc/10/70/73/563107073.db2.gz ACQFJOUAOBBERM-VXKWHMMOSA-N 1 0 482.616 2.911 1 0 JFAFRO Nc1nc2c(cnn2CC[N@@H+]2CCc3nc(C(F)(F)F)ccc3C2)c2nc(-c3ccco3)nn21 ZINC000034377231 563113423 /nfs/dbraw/zinc/11/34/23/563113423.db2.gz ODSXUSBPNQVILJ-UHFFFAOYSA-N 1 0 469.431 2.788 1 0 JFAFRO O=C(N[C@H]1CC(=O)N(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1 ZINC000034509629 563113858 /nfs/dbraw/zinc/11/38/58/563113858.db2.gz YJFXVCRKQWQQLT-NRFANRHFSA-N 1 0 461.006 2.676 1 0 JFAFRO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC[N@H+](C)C[C@H]1C(N)=O ZINC000034799982 563115154 /nfs/dbraw/zinc/11/51/54/563115154.db2.gz WKIVNYVECBOILW-SFHVURJKSA-N 1 0 458.925 2.776 1 0 JFAFRO COC(=O)[C@@]12CCC[N@@H+]1[C@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000036386471 563128795 /nfs/dbraw/zinc/12/87/95/563128795.db2.gz RFRPADVLZVKCRZ-IFOBJOEFSA-N 1 0 464.518 2.664 3 0 JFAFRO C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CC[NH+](CC3(C(N)=O)CC3)CC2)cc1)C(F)(F)F ZINC000037868583 563131135 /nfs/dbraw/zinc/13/11/35/563131135.db2.gz FAVXIEFZKPJZRT-NRFANRHFSA-N 1 0 453.505 2.791 1 0 in-vivo JFAFRO COc1cccc2sc(C3(NC(=O)C[C@H]([NH3+])Cc4ccccc4F)CCS(=O)(=O)CC3)nc21 ZINC000040401180 563139495 /nfs/dbraw/zinc/13/94/95/563139495.db2.gz ADMAGCVVUGXBAI-MRXNPFEDSA-N 1 0 491.610 2.924 1 0 JFAFRO CCCCOc1ncccc1C(=O)NCCN1CCC[N@H+](C[C@@H]2COc3ccccc3O2)CC1 ZINC000040408846 563140467 /nfs/dbraw/zinc/14/04/67/563140467.db2.gz OYOGQACTFBHTOD-OAQYLSRUSA-N 1 0 468.598 2.838 1 0 JFAFRO COc1ccccc1N1CC[NH+]([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4O[C@@H]3C2=O)CC1 ZINC000040424170 563142736 /nfs/dbraw/zinc/14/27/36/563142736.db2.gz SUPURMMCQVEOPY-ZQMYSKGWSA-N 1 0 450.539 2.650 1 0 JFAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)[C@H]3Oc4ccccc4[C@@H]3N(C)C2=O)CC1 ZINC000040424568 563142842 /nfs/dbraw/zinc/14/28/42/563142842.db2.gz UGNZNIIHSFXBJI-GOTSBHOMSA-N 1 0 450.539 2.604 1 0 JFAFRO CC(C)=CCN1C([C@@H]2CC[C@H]3[NH2+]CC[C@H]32)=N[C@H]2[C@H]1C(=O)N(CC(=O)c1ccccc1)C(=O)N2C ZINC000040862392 563150329 /nfs/dbraw/zinc/15/03/29/563150329.db2.gz IGPMAWDBGXRVEJ-JPOOANNQSA-N 1 0 463.582 2.526 1 0 JFAFRO CCOC(=O)c1ccc(OC(=O)[C@H]2CC=NN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000040863518 563150586 /nfs/dbraw/zinc/15/05/86/563150586.db2.gz BMPULLKESXCNQS-FOIQADDNSA-N 1 0 477.439 2.733 1 0 JFAFRO C[C@H]([NH3+])C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccncc3)o2)c1 ZINC000040893122 563153463 /nfs/dbraw/zinc/15/34/63/563153463.db2.gz GLQIIZNGIBNKAJ-LBPRGKRZSA-N 1 0 457.416 2.967 1 0 JFAFRO C[NH2+]CC1(c2ccc(N3CC[C@H]4C(S(C)(=O)=O)=NN(c5ccc(OC)cc5)[C@H]4C3=O)cc2)CC1 ZINC000040895587 563153849 /nfs/dbraw/zinc/15/38/49/563153849.db2.gz QEGUWDCBAMUNMT-FGZHOGPDSA-N 1 0 482.606 2.546 1 0 JFAFRO O=c1[nH]c2cc(F)ccc2n1C1CC[NH+](C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 ZINC000040943333 563159076 /nfs/dbraw/zinc/15/90/76/563159076.db2.gz YYFWUVQKYICWEJ-UHFFFAOYSA-N 1 0 458.559 2.959 1 0 JFAFRO CSc1ccc(CN[C@H]2CC[NH2+]C[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000040953688 563160319 /nfs/dbraw/zinc/16/03/19/563160319.db2.gz SAQHQBAGPCZQKM-PMACEKPBSA-N 1 0 480.556 2.794 1 0 JFAFRO CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(CN4CC[NH+](C)CC4)cc3)nc1-2 ZINC000042201289 563162609 /nfs/dbraw/zinc/16/26/09/563162609.db2.gz RQZBMIFWKSDKDP-UHFFFAOYSA-N 1 0 474.613 2.561 1 0 JFAFRO C[NH+]1CCC(N2CCN(C(=O)Cc3csc(NC(=O)c4ccc(Cl)s4)n3)CC2)CC1 ZINC000043122366 563167611 /nfs/dbraw/zinc/16/76/11/563167611.db2.gz WNNDWCCTQMTXDK-UHFFFAOYSA-N 1 0 468.048 2.891 1 0 JFAFRO COc1ccc2ncc(F)c(CCN3C[C@@H](C[NH2+]Cc4ccc5oc(=O)ccc5c4)[C@H](O)C3)c2n1 ZINC000045190964 563175714 /nfs/dbraw/zinc/17/57/14/563175714.db2.gz PHXIZJBFDRGEDE-XMSQKQJNSA-N 1 0 478.524 2.509 1 0 JFAFRO Cc1cccc(OCCC[NH+]2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000045291188 563185106 /nfs/dbraw/zinc/18/51/06/563185106.db2.gz IVJJJRDCDZXTTB-VWLOTQADSA-N 1 0 471.552 2.839 1 0 JFAFRO O[C@](Cn1cncn1)(CN1CC[NH+](CCCOc2ccc(F)cc2)CC1)c1ccc(F)cc1F ZINC000045300616 563185593 /nfs/dbraw/zinc/18/55/93/563185593.db2.gz CWPTVPYDKWPXEM-DEOSSOPVSA-N 1 0 475.515 2.670 1 0 JFAFRO CC[NH2+][C@H]1CN(c2nc(N3CCc4ccccc4C3)nc(N3CCc4ccccc4C3)n2)CCO1 ZINC000058494151 563206616 /nfs/dbraw/zinc/20/66/16/563206616.db2.gz DXBLBRQFZRPGTN-XMMPIXPASA-N 1 0 471.609 2.769 1 0 JFAFRO CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(CCCC[NH+]4CCN(c5ccccn5)CC4)C(=O)[C@@H]31)[C@H](C)C2 ZINC000058538600 563207117 /nfs/dbraw/zinc/20/71/17/563207117.db2.gz IDQWWSHQGMFFLA-YRKDGIAMSA-N 1 0 480.609 2.503 1 0 JFAFRO COc1cccc(-c2cn3nc(OCCC[NH+]4CCCCC4)cc3c(=O)n2CC(=O)NC(C)C)c1 ZINC000058583401 563207915 /nfs/dbraw/zinc/20/79/15/563207915.db2.gz YLWJBLIXFWENLC-UHFFFAOYSA-N 1 0 481.597 2.951 1 0 JFAFRO CN(C1CCCCC1)S(=O)(=O)N1CCC[C@@H](C(=O)NC2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000020511516 522411309 /nfs/dbraw/zinc/41/13/09/522411309.db2.gz LZAFQLBWTFBQAH-JOCHJYFZSA-N 1 0 476.687 2.989 1 0 JFAFRO [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)C1CCCCC1 ZINC000003831797 562929494 /nfs/dbraw/zinc/92/94/94/562929494.db2.gz QTRLBFOGRYRBHO-NZQKXSOJSA-N 1 0 491.032 2.512 1 0 JFAFRO C[N@H+]([C@@H](CC(=O)[O-])C(=O)N1CCCC[C@H]1CCOC1CCN(C(N)=[NH2+])CC1)C1CCCCCC1 ZINC000003831807 562929523 /nfs/dbraw/zinc/92/95/23/562929523.db2.gz DGFVROQLZQFXQN-UNMCSNQZSA-N 1 0 479.666 2.630 1 0 JFAFRO CC1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2cccc3cccnc32)CC1 ZINC000003834147 562929637 /nfs/dbraw/zinc/92/96/37/562929637.db2.gz KNBFBAKJXMBBBG-NRFANRHFSA-N 1 0 479.606 2.667 1 0 JFAFRO NS(=O)(=O)c1cccc(CCCCOCCCCCC[NH2+]C[C@@H](O)c2ccc(O)c(CO)c2)c1 ZINC000003989234 562931685 /nfs/dbraw/zinc/93/16/85/562931685.db2.gz GBTODAKMABNGIJ-RUZDIDTESA-N 1 0 494.654 2.755 1 0 JFAFRO CC[NH+](CC)CCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000004101740 562932466 /nfs/dbraw/zinc/93/24/66/562932466.db2.gz MJRVBXPSNXRVFC-ZEQRLZLVSA-N 1 0 451.567 2.999 3 0 JFAFRO Cc1c[nH]c(=O)n(CC(C)(C)C[NH+]2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O ZINC000013490007 562969060 /nfs/dbraw/zinc/96/90/60/562969060.db2.gz GRHNWNVQLGTXTE-UHFFFAOYSA-N 1 0 454.493 2.635 1 0 JFAFRO Cc1c[nH]c(=O)n(CCCC[NH+]2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O ZINC000013489996 562969064 /nfs/dbraw/zinc/96/90/64/562969064.db2.gz DYZCPAWLFLCJHL-UHFFFAOYSA-N 1 0 458.456 2.528 1 0 JFAFRO CN(CCCc1ccc(F)c(F)c1)c1nc(NCCc2ccc(O)cc2)nc(N2CC[NH2+]CC2)n1 ZINC000013492569 562969748 /nfs/dbraw/zinc/96/97/48/562969748.db2.gz PJISFGNCDJBJKC-UHFFFAOYSA-N 1 0 483.567 2.989 1 0 JFAFRO [NH3+]Cc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)COc3ccc4ccccc4c3)C2=O)c1 ZINC000013588685 562977744 /nfs/dbraw/zinc/97/77/44/562977744.db2.gz KYUQDEXJRVERPD-XMMPIXPASA-N 1 0 474.561 2.813 1 0 JFAFRO [NH3+]Cc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)COc3ccc4ccccc4c3)C2=O)c1 ZINC000013588686 562977790 /nfs/dbraw/zinc/97/77/90/562977790.db2.gz KYUQDEXJRVERPD-DEOSSOPVSA-N 1 0 474.561 2.813 1 0 JFAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2ccncc21 ZINC000013641358 562980208 /nfs/dbraw/zinc/98/02/08/562980208.db2.gz ANOXSUPUBDVQLH-JYFHCDHNSA-N 1 0 476.964 2.717 1 0 JFAFRO O=C1CC2(CC[C@@H](O)C2)CC(=O)N1CCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013650158 562981123 /nfs/dbraw/zinc/98/11/23/562981123.db2.gz OXWHAAOUFXSEQT-GOSISDBHSA-N 1 0 456.612 2.879 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(C[C@@H](O)c3ccccc32)CC1 ZINC000013687569 562984608 /nfs/dbraw/zinc/98/46/08/562984608.db2.gz QKKILULFJWHMHC-DNQXCXABSA-N 1 0 474.605 2.930 1 0 JFAFRO COC(=O)c1cc2c(ccc3c2O[C@H](C[NH+]2CCC(Nc4ccccc4)(C(N)=O)CC2)CO3)[nH]1 ZINC000013726436 562984858 /nfs/dbraw/zinc/98/48/58/562984858.db2.gz TZWWOCFOYDRGRO-QGZVFWFLSA-N 1 0 464.522 2.526 1 0 JFAFRO CC[C@H]([NH3+])C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O ZINC000014952019 563007221 /nfs/dbraw/zinc/00/72/21/563007221.db2.gz XWYMWLGPGRAJLM-MLCQCVOFSA-N 1 0 462.594 2.658 1 0 JFAFRO CC[C@H]([NH2+]C)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O ZINC000014952024 563007243 /nfs/dbraw/zinc/00/72/43/563007243.db2.gz UKNQPDHAXSCGKL-ZJZGAYNASA-N 1 0 476.621 2.919 1 0 JFAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)NC)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966450 563009338 /nfs/dbraw/zinc/00/93/38/563009338.db2.gz YHWFSBOTUBZNFO-VWLOTQADSA-N 1 0 496.518 2.926 1 0 JFAFRO O[C@@H](Cn1cnc2c1ncnc2-n1ccnc1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022937583 563019049 /nfs/dbraw/zinc/01/90/49/563019049.db2.gz UEMUCCMRAMIDIS-XMMPIXPASA-N 1 0 494.603 2.780 1 0 JFAFRO CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(C[NH2+]CCN2CCOCC2)c1 ZINC000023360438 563020033 /nfs/dbraw/zinc/02/00/33/563020033.db2.gz HHTLSXKTGBMUOL-UHFFFAOYSA-N 1 0 499.999 2.980 1 0 JFAFRO CNC(=O)NC1CC[NH+](CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026503673 563029321 /nfs/dbraw/zinc/02/93/21/563029321.db2.gz RKVDJYGMZAFHDI-OAQYLSRUSA-N 1 0 458.628 2.874 1 0 JFAFRO O[C@H](Cn1cnc2c1ncnc2-n1cccc1)C[NH+]1CCN([C@@H](c2ccccc2)c2ccncc2)CC1 ZINC000026576092 563030473 /nfs/dbraw/zinc/03/04/73/563030473.db2.gz YSOVKHHHOJIKLJ-AHWVRZQESA-N 1 0 494.603 2.780 1 0 JFAFRO CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CC[NH2+]CC(C)C)OCO3 ZINC000026950818 563037943 /nfs/dbraw/zinc/03/79/43/563037943.db2.gz ZMTVBBUEAOOPAF-HHHXNRCGSA-N 1 0 491.544 2.596 1 0 JFAFRO CC[C@@H](C)[NH2+]CCc1c2c(nc3cc4c(cc31)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000026969743 563038363 /nfs/dbraw/zinc/03/83/63/563038363.db2.gz AXVAJPLOZOOLDJ-ASHKIFAZSA-N 1 0 491.544 2.739 1 0 JFAFRO Cc1cccc(OC[C@@H](O)C[NH2+]CCC(=O)Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)c1C ZINC000027108613 563040570 /nfs/dbraw/zinc/04/05/70/563040570.db2.gz LFESZVLGMHFUMU-UTKZUKDTSA-N 1 0 452.555 2.522 1 0 JFAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)[NH3+])C(=O)Nc1ccccc1 ZINC000027426942 563044070 /nfs/dbraw/zinc/04/40/70/563044070.db2.gz JYURJYKWTOMFTE-VSDWSMLSSA-N 1 0 463.582 2.712 1 0 JFAFRO O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000027554225 563046260 /nfs/dbraw/zinc/04/62/60/563046260.db2.gz ZJDBAGFREDWRPC-UHFFFAOYSA-N 1 0 482.528 2.850 1 0 JFAFRO CCOC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)[NH3+] ZINC000027862607 563052186 /nfs/dbraw/zinc/05/21/86/563052186.db2.gz XADPPDMHSMASPD-XZOQPEGZSA-N 1 0 478.593 2.613 1 0 JFAFRO COc1cc(N)c(CC[N@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2Cl)cc1OC ZINC000027999074 563054277 /nfs/dbraw/zinc/05/42/77/563054277.db2.gz JSKAPPWLTSNXML-UHFFFAOYSA-N 1 0 457.980 2.864 1 0 JFAFRO COc1cccc(-n2c(=O)n(Cc3ccccc3Cl)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)c1F ZINC000028107117 563056329 /nfs/dbraw/zinc/05/63/29/563056329.db2.gz WETZOXYBXSFOAO-IBGZPJMESA-N 1 0 496.926 2.710 1 0 JFAFRO COC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)O[C@H]1c1cccc(C(N)=[NH2+])c1 ZINC000028225901 563058120 /nfs/dbraw/zinc/05/81/20/563058120.db2.gz IAUMSDOPUSJDIU-GGAORHGYSA-N 1 0 494.573 2.563 1 0 JFAFRO CC[NH+](CC)CCN1c2cc(C(N)=O)cc(C(F)(F)F)c2[C@](O)(c2ccc(OC)cc2)C1=O ZINC000028332648 563059730 /nfs/dbraw/zinc/05/97/30/563059730.db2.gz QGMLAZMURRJTJY-JOCHJYFZSA-N 1 0 465.472 2.737 1 0 JFAFRO C[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3ccsc3)C4)cc2)CC1 ZINC000028476358 563066015 /nfs/dbraw/zinc/06/60/15/563066015.db2.gz VRMFCSGALWSPQI-UHFFFAOYSA-N 1 0 450.568 2.560 1 0 JFAFRO COC(=O)Nc1ccc2c(c1)CC[C@H](C(=O)N(C)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1)O2 ZINC000028530423 563068813 /nfs/dbraw/zinc/06/88/13/563068813.db2.gz OEXAWCHLCMEBEH-QZNHQXDQSA-N 1 0 453.539 2.825 1 0 JFAFRO Nc1ncc(CCNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(c2ccccc2)c2ccccc2)s1 ZINC000028563983 563069128 /nfs/dbraw/zinc/06/91/28/563069128.db2.gz MUGJZMCWTXKAIF-RBBKRZOGSA-N 1 0 463.607 2.534 1 0 JFAFRO CCCS(=O)(=O)Nc1ccc(NCC(=O)N(C)[C@H](C[N@@H+]2CC[C@H](O)C2)c2ccccc2)cc1 ZINC000028568056 563069922 /nfs/dbraw/zinc/06/99/22/563069922.db2.gz JUNLAJSELSMNNJ-XZOQPEGZSA-N 1 0 474.627 2.517 1 0 JFAFRO COCCNC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CC[NH2+]C3)nc(N(C)CC(C)(C)C)n2)c1 ZINC000028635433 563071749 /nfs/dbraw/zinc/07/17/49/563071749.db2.gz UXUSUUFXGQFJGA-SFHVURJKSA-N 1 0 470.622 2.556 1 0 JFAFRO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(OC)cc1)c2=O ZINC000028639871 563072044 /nfs/dbraw/zinc/07/20/44/563072044.db2.gz LCFBIALZPVHXAK-HXUWFJFHSA-N 1 0 464.566 2.741 1 0 JFAFRO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028640978 563072282 /nfs/dbraw/zinc/07/22/82/563072282.db2.gz PIAFGUKCAQUVQS-QGZVFWFLSA-N 1 0 452.530 2.872 1 0 JFAFRO COc1cccc(-n2c(=O)[nH]c3cc(C(=O)NCCC[N@@H+]4CCCC[C@H]4C)ccc3c2=O)c1 ZINC000028640747 563072318 /nfs/dbraw/zinc/07/23/18/563072318.db2.gz AFFGCXRAHFDQEM-QGZVFWFLSA-N 1 0 450.539 2.682 1 0 JFAFRO O[C@H]1C[NH2+]CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1 ZINC000028817180 563079709 /nfs/dbraw/zinc/07/97/09/563079709.db2.gz JIGUCXPMOHEAMU-QHCPKHFHSA-N 1 0 486.555 2.776 1 0 JFAFRO Cc1ccccc1C[NH2+]C[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C ZINC000028952388 563087540 /nfs/dbraw/zinc/08/75/40/563087540.db2.gz SBZAYKSXVNAATR-FQEVSTJZSA-N 1 0 492.542 2.933 1 0 JFAFRO CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2cc(F)ccc2c(C[n+]2ccccc2)c1C3 ZINC000029127152 563095541 /nfs/dbraw/zinc/09/55/41/563095541.db2.gz LDWQPNPNQKJQCW-HHHXNRCGSA-N 1 0 472.496 2.945 1 0 JFAFRO CC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc1 ZINC000029127648 563095862 /nfs/dbraw/zinc/09/58/62/563095862.db2.gz ROSDPTSFBCNKOB-RRWZXMNXSA-N 1 0 494.636 2.774 1 0 JFAFRO COc1cccc(CC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)c1 ZINC000029132359 563097295 /nfs/dbraw/zinc/09/72/95/563097295.db2.gz NDMFIPAPAHHNRM-YDYXKFJWSA-N 1 0 490.600 2.692 1 0 JFAFRO CCn1nnn(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O ZINC000029566779 563107452 /nfs/dbraw/zinc/10/74/52/563107452.db2.gz KZBRFUABAJRKOE-UHFFFAOYSA-N 1 0 464.549 2.573 1 0 JFAFRO COc1ccc2c(c1)C[C@@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000034827238 563116670 /nfs/dbraw/zinc/11/66/70/563116670.db2.gz RUECLLVDBCIZOB-LEZVGZISSA-N 1 0 473.569 2.929 1 0 JFAFRO CCN1C(=O)O[C@]2(CCC[N@@H+](C3CCN(C(=O)c4c5ccccc5sc4NC(N)=O)CC3)C2)C1=O ZINC000034946618 563117542 /nfs/dbraw/zinc/11/75/42/563117542.db2.gz OFFPSSKVZCJPPI-DEOSSOPVSA-N 1 0 499.593 2.830 1 0 JFAFRO CC(C)CC[N@@H+]1CCN(c2ccnc(-n3ccnc3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000035270690 563119751 /nfs/dbraw/zinc/11/97/51/563119751.db2.gz SRHJPUAVXACAOL-OAQYLSRUSA-N 1 0 491.596 2.634 1 0 JFAFRO CCc1nn(CCOCC(F)(F)F)c2c1nc(N1CCC[N@H+](C)CC1)nc2Nc1ccncn1 ZINC000035872791 563120928 /nfs/dbraw/zinc/12/09/28/563120928.db2.gz HMXWWEZJHIDDEP-UHFFFAOYSA-N 1 0 479.511 2.643 1 0 JFAFRO CC(=[NH2+])N1CC[C@H](Oc2ccc([C@H](Oc3ccc4c(c3)CN(C(N)=[NH2+])CC4)C(=O)[O-])cc2)C1 ZINC000036140672 563122733 /nfs/dbraw/zinc/12/27/33/563122733.db2.gz HMCODFFVZZHCLM-VXKWHMMOSA-N 1 0 451.527 2.593 1 0 JFAFRO Cc1ccc(C(N)=O)cc1Nc1nc(NCCc2ccc(F)cc2)nc(N[C@H]2CC[NH2+]C2)n1 ZINC000036761677 563130713 /nfs/dbraw/zinc/13/07/13/563130713.db2.gz DJPJVJSMYBLIDO-SFHVURJKSA-N 1 0 450.522 2.590 1 0 JFAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000038149857 563132173 /nfs/dbraw/zinc/13/21/73/563132173.db2.gz OHNQLFJUCKOAQJ-LJQANCHMSA-N 1 0 486.498 2.932 1 0 JFAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccnc2ccccc21)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000038149858 563132178 /nfs/dbraw/zinc/13/21/78/563132178.db2.gz UQWCBCKWYHXVGQ-HXUWFJFHSA-N 1 0 486.498 2.932 1 0 JFAFRO C[NH+]1CCN(c2ccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cccnc4)cc3)cc2)CC1 ZINC000039404105 563136841 /nfs/dbraw/zinc/13/68/41/563136841.db2.gz SQVTVTGQSWPKQE-UHFFFAOYSA-N 1 0 465.579 2.564 1 0 JFAFRO C[NH2+][C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O ZINC000040391831 563137949 /nfs/dbraw/zinc/13/79/49/563137949.db2.gz YKDUDNBQXZHFLC-MMXROVNTSA-N 1 0 474.605 2.561 1 0 JFAFRO COc1ccc(N2N=C(S(C)(=O)=O)[C@H]3CCN(c4ccc(C5(C[NH+](C)C)CC5)cc4)C(=O)[C@H]32)cc1 ZINC000040392954 563138120 /nfs/dbraw/zinc/13/81/20/563138120.db2.gz JCWCHQSJMSXHAQ-GOTSBHOMSA-N 1 0 496.633 2.888 1 0 JFAFRO COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\NC1CCC(NC(=O)C[NH+](C)C)CC1)c1ccccc1 ZINC000040420602 563141313 /nfs/dbraw/zinc/14/13/13/563141313.db2.gz VNNLPVKYCNNSIE-IZHYLOQSSA-N 1 0 476.577 2.872 1 0 JFAFRO CCSC[C@H]([NH3+])c1ccc([C@H]2C[C@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[NH2+]2)cc1 ZINC000040505550 563144902 /nfs/dbraw/zinc/14/49/02/563144902.db2.gz FRPLKUGSZXAVQZ-CVGVGGQHSA-N 1 0 491.679 2.729 1 0 JFAFRO C[NH2+]CCCOc1cc(F)c(C2=C(Cl)N[C@@H]3NC=NN3C2=NCC(F)(F)F)c(F)c1 ZINC000040753722 563147832 /nfs/dbraw/zinc/14/78/32/563147832.db2.gz JWYPRZSLUIPTHL-INIZCTEOSA-N 1 0 452.815 2.557 1 0 JFAFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+][C@@H]4C[C@@H]4N3)[C@@H]2SC1 ZINC000040801428 563148591 /nfs/dbraw/zinc/14/85/91/563148591.db2.gz MXWZXLNBKSKFJZ-KCESLBEFSA-N 1 0 460.559 2.567 1 0 JFAFRO COc1ccc2c(c1)C[C@@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H](O5)C1=O ZINC000040843999 563149085 /nfs/dbraw/zinc/14/90/85/563149085.db2.gz RUECLLVDBCIZOB-RKROXNPRSA-N 1 0 473.569 2.929 1 0 JFAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4occc4c3)[C@H]21)C(C)(C)C ZINC000040866064 563151082 /nfs/dbraw/zinc/15/10/82/563151082.db2.gz SHIOBTFUNOXOLX-PNIWUYDQSA-N 1 0 468.598 2.681 1 0 JFAFRO COc1cccc(CNC(=O)c2cc(C(F)(F)F)nn2-c2csc(CNC(=O)[C@H](C)[NH3+])c2)c1 ZINC000040891576 563153081 /nfs/dbraw/zinc/15/30/81/563153081.db2.gz ZANVLOGENAXDEA-LBPRGKRZSA-N 1 0 481.500 2.855 1 0 JFAFRO COc1ccccc1N1CC[NH+]([C@H](C)CCN2C(=O)[C@@H]3Oc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040977009 563162299 /nfs/dbraw/zinc/16/22/99/563162299.db2.gz RTLICCGNCCEJIN-DQMJNTIXSA-N 1 0 464.566 2.992 1 0 JFAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)[C@H]3[C@H](c4ccccc4N3C)N(C)C2=O)CC1 ZINC000040980316 563162452 /nfs/dbraw/zinc/16/24/52/563162452.db2.gz GHEQXBUDBXAXFF-BJKOFHAPSA-N 1 0 463.582 2.661 1 0 JFAFRO CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccc1C[NH+](C)C ZINC000043207555 563168876 /nfs/dbraw/zinc/16/88/76/563168876.db2.gz SPDPNVFRHLDVDI-QHCPKHFHSA-N 1 0 496.608 2.747 1 0 JFAFRO COc1ccc2ncc(F)c(CC[NH+]3CCC4(COC(c5cc6c(cn5)OCCO6)=N4)CC3)c2n1 ZINC000045189343 563175153 /nfs/dbraw/zinc/17/51/53/563175153.db2.gz GKKIOLGDKNHKRQ-UHFFFAOYSA-N 1 0 479.512 2.798 1 0 JFAFRO COc1ccc2nccc(N(C)CC3(O)CC[NH+](CCc4ccc5c(c4)OCCO5)CC3)c2n1 ZINC000045191138 563175816 /nfs/dbraw/zinc/17/58/16/563175816.db2.gz VNUCRLUEMHUQSP-UHFFFAOYSA-N 1 0 464.566 2.915 1 0 JFAFRO O[C@@](Cn1cncn1)(CN1CC[NH+](CCCOc2ccccc2)CC1)c1ccc(F)cc1F ZINC000045288141 563184360 /nfs/dbraw/zinc/18/43/60/563184360.db2.gz MLSSUXIIUSPNIK-XMMPIXPASA-N 1 0 457.525 2.531 1 0 JFAFRO CS(=O)(=O)c1ccc(CN2C(=O)NC3(C[C@H]4CC[C@@H](C3)[N@H+]4Cc3cccc(F)c3)C2=O)cc1 ZINC000045289296 563184669 /nfs/dbraw/zinc/18/46/69/563184669.db2.gz XNTGXICRPKBTKI-VXMMSVGHSA-N 1 0 471.554 2.847 1 0 JFAFRO O[C@@](Cn1cncn1)(CN1CC[NH+](CCCOc2ccc(F)cc2)CC1)c1ccc(F)cc1F ZINC000045300614 563185546 /nfs/dbraw/zinc/18/55/46/563185546.db2.gz CWPTVPYDKWPXEM-XMMPIXPASA-N 1 0 475.515 2.670 1 0 JFAFRO C[NH+](C)[C@@H]1CCN(Cc2cccc(Cl)c2)C[C@@H]1CCC(=O)NCCCN1CCOCC1 ZINC000045365079 563192914 /nfs/dbraw/zinc/19/29/14/563192914.db2.gz XZIHLSGABYLAMP-JTHBVZDNSA-N 1 0 451.055 2.711 1 0 JFAFRO C[NH2+]CCNC(=O)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1 ZINC000049034214 563198388 /nfs/dbraw/zinc/19/83/88/563198388.db2.gz FCZAZZTXGKWUJM-UHFFFAOYSA-N 1 0 475.471 2.779 1 0 JFAFRO CNC(=O)c1cn(Cc2ccccc2)c2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3)ncc2c1=O ZINC000053026098 563204955 /nfs/dbraw/zinc/20/49/55/563204955.db2.gz GRYAXXJVCVQDLT-UHFFFAOYSA-N 1 0 483.576 2.695 1 0 JFAFRO COc1ccc2c(c1)C[C@H](C(=O)Nc1c(F)cc(-c3cn[nH]c3)cc1OCC[NH+](C)C)NC2 ZINC000058568547 563207468 /nfs/dbraw/zinc/20/74/68/563207468.db2.gz SWEIFXYFQSCGFH-OAQYLSRUSA-N 1 0 453.518 2.818 1 0 JFAFRO O=C(N[C@@H](CC[N@H+]1C[C@H]2CN(C(=O)c3ccccn3)C[C@H]2C1)c1cccc(F)c1)[C@H]1CCOC1 ZINC000058580861 563207687 /nfs/dbraw/zinc/20/76/87/563207687.db2.gz KMFPAWLCWIGZSQ-QXUYBEEESA-N 1 0 466.557 2.509 1 0 JFAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@@H]3COCCO3)c2)CC1 ZINC000060328417 563209539 /nfs/dbraw/zinc/20/95/39/563209539.db2.gz NGSPCALCYZCXEJ-VXNXHJTFSA-N 1 0 460.521 2.740 1 0 JFAFRO CC[NH2+]CCOc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O ZINC000085596656 291482958 /nfs/dbraw/zinc/48/29/58/291482958.db2.gz PCLJXDDPEPUTLT-ZJOUEHCJSA-N 1 0 477.554 2.637 1 0 biogenic,in-vitro JFAFRO CNC(=[NH2+])N1C=C[C@H](C[NH2+]C)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@](O)(COC4CCCC4)C[C@]32[C@H](C)CC1 ZINC000103524668 291484097 /nfs/dbraw/zinc/48/40/97/291484097.db2.gz ROJVMZITBUSOCT-QLEANCQMSA-N 1 0 486.657 2.703 1 0 biogenic,in-vitro JFAFRO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004035621 194371579 /nfs/dbraw/zinc/37/15/79/194371579.db2.gz FHIVTPKLSIKCHA-MRXNPFEDSA-N 1 0 456.406 2.511 3 0 JFAFRO C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(C[NH2+][C@]3(C)CCN[C@H](N)C3)CC(=O)[O-])C=C[N@H+]12 ZINC000103572613 560052014 /nfs/dbraw/zinc/05/20/14/560052014.db2.gz NPBVHNWLBGLWKE-HZIRWLMESA-N 1 0 494.721 2.687 1 0 biogenic,in-vitro JFAFRO CNC(=[NH2+])NC[C@H]1C[C@H]2C[C@H](C=C[C@@]2(O)C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)[C@@H]1C ZINC000085628316 560068761 /nfs/dbraw/zinc/06/87/61/560068761.db2.gz HRSPIKMHSLNOSL-OJBSDESASA-N 1 0 473.614 2.978 1 0 biogenic,in-vitro JFAFRO COC1=C(CO)C(=O)O/C1=C1/OC2=CCC[N@@H+]3[C@H]([C@@H](O)CC4CCCCC4)CCC[C@H]3[C@H]2[C@@H]1CO ZINC000085532490 560072707 /nfs/dbraw/zinc/07/27/07/560072707.db2.gz ZLBCECLNKDCOIN-LGXLMOCDSA-N 1 0 489.609 2.745 1 0 biogenic,in-vitro JFAFRO CCC(CC)C[NH+]1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(=O)[nH]c-4cc3c2)CC1 ZINC000003789987 562928125 /nfs/dbraw/zinc/92/81/25/562928125.db2.gz JWZFQYXAQWGIJA-UHFFFAOYSA-N 1 0 454.575 2.937 1 0 JFAFRO CC(=O)Nc1ccc(C[N@@H+]2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000003940238 562930296 /nfs/dbraw/zinc/93/02/96/562930296.db2.gz HJSNLHXLWRAOLN-HXUWFJFHSA-N 1 0 462.472 2.784 1 0 JFAFRO CC[NH+](CC)CCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000004101738 562932467 /nfs/dbraw/zinc/93/24/67/562932467.db2.gz MJRVBXPSNXRVFC-BJKOFHAPSA-N 1 0 451.567 2.999 3 0 JFAFRO CC[C@]1(C2CC[NH+](Cc3ccccn3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O ZINC000011995559 562958270 /nfs/dbraw/zinc/95/82/70/562958270.db2.gz FZWNMHWCZGKZRC-NBGIEHNGSA-N 1 0 450.539 2.834 1 0 JFAFRO CN1N=C(C(=O)N2CCOc3ccc(C[N@@H+]4CCC[C@H](C(=O)c5cccnc5)C4)cc3C2)CCC1=O ZINC000012023822 562958515 /nfs/dbraw/zinc/95/85/15/562958515.db2.gz OWDZJBYMNALMCG-NRFANRHFSA-N 1 0 489.576 2.506 1 0 JFAFRO COc1ccc2ccccc2c1C[N@H+]1CCc2nnc([C@@H](NS(C)(=O)=O)C(C)C)n2CC1 ZINC000012031809 562958762 /nfs/dbraw/zinc/95/87/62/562958762.db2.gz QVLOYTCRYAGEST-QFIPXVFZSA-N 1 0 457.600 2.745 1 0 JFAFRO C/C(=C(\CC(N)=O)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=[NH2+])c1 ZINC000013442374 562963585 /nfs/dbraw/zinc/96/35/85/562963585.db2.gz NTBQKSAXGFJNBF-QNGOZBTKSA-N 1 0 491.573 2.573 1 0 JFAFRO CC(C)Nc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000013526971 562971673 /nfs/dbraw/zinc/97/16/73/562971673.db2.gz IMDXFNQHUOXZGL-UHFFFAOYSA-N 1 0 452.946 2.984 1 0 JFAFRO C[NH+](C)CCc1c2cc(CCN3C(=O)NC(C)(C)C3=O)ccc2[nH]c1C(=O)NCc1ccccc1N ZINC000013557200 562973967 /nfs/dbraw/zinc/97/39/67/562973967.db2.gz ATCZPHDJCTXQRU-UHFFFAOYSA-N 1 0 490.608 2.657 1 0 JFAFRO Nc1nc(N2CC[N@@H+]3C[C@@H](COc4ccc5ncccc5c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585823 562976461 /nfs/dbraw/zinc/97/64/61/562976461.db2.gz WVTQJNHKPUQFER-HKUYNNGSSA-N 1 0 497.563 2.889 1 0 JFAFRO CCOCCOc1cc2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n(C2CCCC2)c1=O ZINC000013641616 562980223 /nfs/dbraw/zinc/98/02/23/562980223.db2.gz AQJAMZITIBBKLB-UHFFFAOYSA-N 1 0 479.585 2.870 1 0 JFAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2cccnc21 ZINC000013641352 562980240 /nfs/dbraw/zinc/98/02/40/562980240.db2.gz LYVNATMQLOTRIG-BKMJKUGQSA-N 1 0 476.964 2.717 1 0 JFAFRO CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n(C2CCCC2)c1=O ZINC000013641643 562980258 /nfs/dbraw/zinc/98/02/58/562980258.db2.gz FSSNONJREOQPMO-UHFFFAOYSA-N 1 0 477.569 2.940 1 0 JFAFRO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(CNc3cc(=O)n(C)c(=O)n3C)c2)CC1 ZINC000013743870 562987812 /nfs/dbraw/zinc/98/78/12/562987812.db2.gz HOSHLJXJQNFOCY-UHFFFAOYSA-N 1 0 477.609 2.806 1 0 JFAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](c2cccnc2)c2ccc3c(c2)OCO3)CC1 ZINC000013766224 562990620 /nfs/dbraw/zinc/99/06/20/562990620.db2.gz KVIUJYWANGOCNH-XZHRWESNSA-N 1 0 478.593 2.957 1 0 JFAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)C2=O)c1 ZINC000013800270 562993893 /nfs/dbraw/zinc/99/38/93/562993893.db2.gz WXZIYNDDAWDJNV-QFIPXVFZSA-N 1 0 464.547 2.842 1 0 JFAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c1 ZINC000013800245 562993905 /nfs/dbraw/zinc/99/39/05/562993905.db2.gz RMTMXOQMCOBFOY-FQEVSTJZSA-N 1 0 456.955 2.857 1 0 JFAFRO O=C(NCCC[NH+]1CCC(O)(c2ccc(F)cc2)CC1)C1=CNC(=O)N[C@@H]1c1ccc(F)c(F)c1 ZINC000013809188 562995692 /nfs/dbraw/zinc/99/56/92/562995692.db2.gz HFLJPWVGDQIPJB-JOCHJYFZSA-N 1 0 488.510 2.832 1 0 JFAFRO O=c1nc2[nH]c3ccc(OCCCc4nnnn4C4CC[NH+](C[C@H]5CCCCO5)CC4)cc3cc-2[nH]1 ZINC000013833438 563000410 /nfs/dbraw/zinc/00/04/10/563000410.db2.gz UBHJOFFKKNLEFI-HXUWFJFHSA-N 1 0 492.584 2.609 1 0 JFAFRO O=C(NCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000013833417 563000461 /nfs/dbraw/zinc/00/04/61/563000461.db2.gz WXCXTUIEMZXYAL-UHFFFAOYSA-N 1 0 452.559 2.833 1 0 JFAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])CC(C)(C)CC(=O)N1C[C@@H](C(=O)OC)Cc2ccccc21 ZINC000013908264 563004487 /nfs/dbraw/zinc/00/44/87/563004487.db2.gz VROPGBJWKDHPPG-ANZJIFDASA-N 1 0 489.657 2.802 1 0 JFAFRO CN(c1cc(/C=C/C2CC2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)c1)S(C)(=O)=O ZINC000014960412 563008381 /nfs/dbraw/zinc/00/83/81/563008381.db2.gz ZHPLYLNRGJDZPC-BEXSJWOMSA-N 1 0 497.661 2.960 1 0 JFAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccccc1)O2 ZINC000014966410 563009288 /nfs/dbraw/zinc/00/92/88/563009288.db2.gz UQHQDWYHACOCCN-VWLOTQADSA-N 1 0 460.538 2.647 1 0 JFAFRO C[NH+]1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5nccnc5c4)c[nH]c3=O)cc2)CC1 ZINC000022935290 563018918 /nfs/dbraw/zinc/01/89/18/563018918.db2.gz CBQIZCHRNXGJGN-UHFFFAOYSA-N 1 0 454.534 2.985 1 0 JFAFRO COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC[NH2+]CCc3c[nH]cn3)c2=O)c1 ZINC000026168013 563023099 /nfs/dbraw/zinc/02/30/99/563023099.db2.gz UJGDEYFNWTXRGV-UHFFFAOYSA-N 1 0 495.530 2.876 1 0 JFAFRO COc1ccc2c(c1)C(=O)N(CCCC[NH+]1CCC(n3c4ccccc4oc3=O)CC1)S2(=O)=O ZINC000026503015 563029253 /nfs/dbraw/zinc/02/92/53/563029253.db2.gz VGCCDDCHXNJOMD-UHFFFAOYSA-N 1 0 485.562 2.865 1 0 JFAFRO COC(=O)CN(CCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=[NH2+])c1 ZINC000026836318 563036576 /nfs/dbraw/zinc/03/65/76/563036576.db2.gz LCHFBKHDAWJSLO-UHFFFAOYSA-N 1 0 466.563 2.507 1 0 JFAFRO COC(=O)CN(CCCOc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=[NH2+])c1 ZINC000026847192 563037102 /nfs/dbraw/zinc/03/71/02/563037102.db2.gz LRQOXQUTBAXVSM-UHFFFAOYSA-N 1 0 496.589 2.734 1 0 JFAFRO COc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C)[NH3+])cc1 ZINC000027428781 563044154 /nfs/dbraw/zinc/04/41/54/563044154.db2.gz NODRUMNZQLWMFX-LEOXJPRUSA-N 1 0 468.598 2.629 1 0 JFAFRO COc1ccc(S(=O)(=O)Nc2cc(I)ccc2C)cc1N1CC[NH2+]CC1 ZINC000027646677 563048397 /nfs/dbraw/zinc/04/83/97/563048397.db2.gz FYTBHBJWQAFBSW-UHFFFAOYSA-N 1 0 487.363 2.819 1 0 JFAFRO O=C(NC(=S)NC1CC[NH+](C[C@@H](O)[C@H]2COc3ccccc3O2)CC1)c1ccc(Cl)cc1 ZINC000027991537 563054009 /nfs/dbraw/zinc/05/40/09/563054009.db2.gz QUQYDYPCWMHMQD-WIYYLYMNSA-N 1 0 475.998 2.610 1 0 JFAFRO [NH3+][C@H](C(=O)N1CCCC1)[C@@H]1CC[C@H](OC(=O)Nc2ccc(I)cc2)C1 ZINC000027994037 563054121 /nfs/dbraw/zinc/05/41/21/563054121.db2.gz KDGSVHGIVBVYFE-KCXAZCMYSA-N 1 0 457.312 2.958 1 0 JFAFRO CN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)[C@H](C[N@@H+]1CC[C@@H](O)C1)c1ccccc1 ZINC000028135047 563057509 /nfs/dbraw/zinc/05/75/09/563057509.db2.gz HWEZMDZRYSNGGK-YLJYHZDGSA-N 1 0 450.366 2.990 1 0 JFAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1 ZINC000028604016 563071471 /nfs/dbraw/zinc/07/14/71/563071471.db2.gz IITURQZUYHBHDS-UHFFFAOYSA-N 1 0 462.598 2.976 1 0 JFAFRO CC[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(OC)cc1)c2=O ZINC000028639874 563072127 /nfs/dbraw/zinc/07/21/27/563072127.db2.gz LCFBIALZPVHXAK-FQEVSTJZSA-N 1 0 464.566 2.741 1 0 JFAFRO CCOc1cc(C[NH+]2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1N ZINC000028827122 563082890 /nfs/dbraw/zinc/08/28/90/563082890.db2.gz OFGZKSUTEKHHAS-UHFFFAOYSA-N 1 0 489.598 2.931 1 0 JFAFRO c1cn2ncnc(Nc3ccc4c(cnn4Cc4cccnc4)c3)c2c1COC[C@@H]1C[NH2+]CCO1 ZINC000028901148 563086192 /nfs/dbraw/zinc/08/61/92/563086192.db2.gz QGTJGYUQPVBUGS-QFIPXVFZSA-N 1 0 470.537 2.771 1 0 JFAFRO C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)C[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1 ZINC000029039045 563091094 /nfs/dbraw/zinc/09/10/94/563091094.db2.gz JTVSGNGYUGCQJP-FHJLPGHOSA-N 1 0 481.576 2.842 1 0 JFAFRO CN(C)S(=O)(=O)c1cc2c(cc1CC(=O)N(C)[C@H](C[NH+]1CCCC1)c1ccccc1)OCO2 ZINC000029042790 563091929 /nfs/dbraw/zinc/09/19/29/563091929.db2.gz PUAPBDKIOINQTP-HXUWFJFHSA-N 1 0 473.595 2.504 1 0 JFAFRO COc1ccc2ncc(F)c(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000034210596 563112621 /nfs/dbraw/zinc/11/26/21/563112621.db2.gz PLGWYGPUULYMBF-UHFFFAOYSA-N 1 0 453.518 2.740 1 0 JFAFRO CCc1nn(CCOCC(F)(F)F)c2c1nc(N1CC[NH2+]CC1)nc2Nc1cccc(C)n1 ZINC000034631487 563114148 /nfs/dbraw/zinc/11/41/48/563114148.db2.gz OVLZJPISKIFEAA-UHFFFAOYSA-N 1 0 464.496 2.824 1 0 JFAFRO COc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1 ZINC000034801550 563115541 /nfs/dbraw/zinc/11/55/41/563115541.db2.gz ISFISVRENUICCC-NRFANRHFSA-N 1 0 472.563 2.774 1 0 JFAFRO C[NH2+][C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O ZINC000035065524 563118749 /nfs/dbraw/zinc/11/87/49/563118749.db2.gz XBTLZUHJBOBKRG-HCUBDLJJSA-N 1 0 476.621 2.919 1 0 in-vivo JFAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(C)c1)N(C)[C@H]2c1cccc(C)c1 ZINC000036221442 563124352 /nfs/dbraw/zinc/12/43/52/563124352.db2.gz AVWRCQVFTFTWCN-RGXZNCPUSA-N 1 0 464.562 2.865 1 0 JFAFRO COc1cccc2c1C[C@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H](O5)C1=O ZINC000036286742 563125461 /nfs/dbraw/zinc/12/54/61/563125461.db2.gz CYGKSTHZZXBEKA-VLEWNFEKSA-N 1 0 473.569 2.929 1 0 JFAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)c1cnc2ccccc2c1)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000038149854 563132188 /nfs/dbraw/zinc/13/21/88/563132188.db2.gz ZYTSSSRUWHVSME-HXUWFJFHSA-N 1 0 486.498 2.932 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(C[C@H](O)c3ccccc3O2)C1 ZINC000038157274 563132654 /nfs/dbraw/zinc/13/26/54/563132654.db2.gz VUJQUKGTKIHKSW-IWHLBADBSA-N 1 0 490.604 2.810 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(Cc3ccccc3C2=O)C1 ZINC000038157266 563132667 /nfs/dbraw/zinc/13/26/67/563132667.db2.gz AMDHVNLGQMUVQY-LXFBAYGMSA-N 1 0 472.589 2.980 1 0 JFAFRO Cc1ccc(C[NH2+]C[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C(C)(C)O)c(C)c1 ZINC000038402836 563134217 /nfs/dbraw/zinc/13/42/17/563134217.db2.gz JYRROHIQIKHBEN-FQEVSTJZSA-N 1 0 480.531 2.680 1 0 JFAFRO [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000040392235 563137891 /nfs/dbraw/zinc/13/78/91/563137891.db2.gz VULCERZCVMHCEM-ZEQRLZLVSA-N 1 0 460.530 2.918 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(Cc3ccccc3[C@H]2O)C1 ZINC000040465601 563144219 /nfs/dbraw/zinc/14/42/19/563144219.db2.gz WNXHVIVAWAFYPD-PRVBGKCFSA-N 1 0 474.605 2.831 1 0 JFAFRO C[NH2+]CCCOc1cc(F)c(C2=C(Cl)N[C@H]3NC=NN3C2=N[C@H](C)C(F)(F)F)c(F)c1 ZINC000040577103 563146607 /nfs/dbraw/zinc/14/66/07/563146607.db2.gz PAFFBOHROMYKSI-VVVCHXIZSA-N 1 0 466.842 2.945 1 0 JFAFRO [NH3+]CCC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O ZINC000040631886 563147133 /nfs/dbraw/zinc/14/71/33/563147133.db2.gz UUUDDUUJPLBDON-HSZRJFAPSA-N 1 0 481.560 2.847 1 0 JFAFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+]CCN3C)[C@H]2SC1 ZINC000040812502 563148679 /nfs/dbraw/zinc/14/86/79/563148679.db2.gz VPQDXEHWCPJOHK-AUSIDOKSSA-N 1 0 462.575 2.768 1 0 JFAFRO CC(C)=CCN1C([C@@H]2CC[C@H]3[NH2+]CC[C@H]32)=N[C@@H]2[C@@H]1C(=O)N(CC(=O)c1ccccc1)C(=O)N2C ZINC000040862386 563150303 /nfs/dbraw/zinc/15/03/03/563150303.db2.gz IGPMAWDBGXRVEJ-SHMDVBQKSA-N 1 0 463.582 2.526 1 0 JFAFRO CC(C)=CCN1C([C@@H]2CC[C@H]3[NH2+]CC[C@H]32)=N[C@@H]2[C@H]1C(=O)N(CC(=O)c1ccccc1)C(=O)N2C ZINC000040862388 563150357 /nfs/dbraw/zinc/15/03/57/563150357.db2.gz IGPMAWDBGXRVEJ-XTQSJJPXSA-N 1 0 463.582 2.526 1 0 JFAFRO CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC([NH3+])CC1)c1ccccc1 ZINC000040881292 563152985 /nfs/dbraw/zinc/15/29/85/563152985.db2.gz YEPWQZBMBWHSNX-BOWFFMLLSA-N 1 0 458.603 2.877 1 0 JFAFRO O=C(CNC(=O)c1nc2ccccc2n1Cc1ccccc1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000040950132 563159323 /nfs/dbraw/zinc/15/93/23/563159323.db2.gz PYWXAEINDPWOMN-UHFFFAOYSA-N 1 0 454.534 2.558 1 0 JFAFRO CCc1cc(-c2noc(-c3cc(C)cc(C[N@@H+](C)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO ZINC000043207552 563168837 /nfs/dbraw/zinc/16/88/37/563168837.db2.gz CZFJDWONXQLCHJ-QHCPKHFHSA-N 1 0 496.608 2.883 1 0 JFAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5c(c4)NC(=O)CS5)CC3)c2n1 ZINC000045166923 563172929 /nfs/dbraw/zinc/17/29/29/563172929.db2.gz OPAAZANXDHQVPI-NRFANRHFSA-N 1 0 479.606 2.970 1 0 JFAFRO O[C@](Cn1cncn1)(CN1CC[NH+](CCCOc2ccccc2)CC1)c1ccc(F)cc1F ZINC000045288143 563184363 /nfs/dbraw/zinc/18/43/63/563184363.db2.gz MLSSUXIIUSPNIK-DEOSSOPVSA-N 1 0 457.525 2.531 1 0 JFAFRO Cc1cccc(OCCC[NH+]2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000045291185 563184978 /nfs/dbraw/zinc/18/49/78/563184978.db2.gz IVJJJRDCDZXTTB-RUZDIDTESA-N 1 0 471.552 2.839 1 0 JFAFRO CCNC(=O)Nc1ccc(-c2nc3c(cnn3CC[NH+](C)C)c(N3C[C@H]4CC[C@@H](C3)O4)n2)cc1 ZINC000045320504 563188030 /nfs/dbraw/zinc/18/80/30/563188030.db2.gz CVMBXWIKSOMGQU-KDURUIRLSA-N 1 0 464.574 2.564 1 0 JFAFRO COc1ccc2nccc(N(C)CC3(O)CCC([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000045321997 563188319 /nfs/dbraw/zinc/18/83/19/563188319.db2.gz CFARXVSCKTYCCX-UHFFFAOYSA-N 1 0 494.621 2.977 1 0 JFAFRO O=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000045496749 563195838 /nfs/dbraw/zinc/19/58/38/563195838.db2.gz MHYUUICKMXQDMA-UHFFFAOYSA-N 1 0 468.561 2.948 1 0 JFAFRO CN1CCOc2cc(S(=O)(=O)Nc3ccc4c(c3)CC[N@@H+](Cc3cc[nH]n3)CC4)ccc21 ZINC000049089334 563201863 /nfs/dbraw/zinc/20/18/63/563201863.db2.gz ZYVXMBZAPDQCJH-UHFFFAOYSA-N 1 0 453.568 2.640 1 0 JFAFRO CCCCOc1cccc(C(=O)NCCN2CCC[N@H+](C[C@H]3COc4ccccc4O3)CC2)n1 ZINC000058539530 563207092 /nfs/dbraw/zinc/20/70/92/563207092.db2.gz RVIXAJHMKWFIKC-NRFANRHFSA-N 1 0 468.598 2.838 1 0 JFAFRO [NH3+]Cc1cccc([C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3F)C[C@H]2C[NH3+])c1 ZINC000058616040 563208469 /nfs/dbraw/zinc/20/84/69/563208469.db2.gz BRXAJPBWAABESZ-QAPCUYQASA-N 1 0 468.504 2.950 1 0 JFAFRO C[NH2+][C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C ZINC000059064094 563208758 /nfs/dbraw/zinc/20/87/58/563208758.db2.gz SOWOWEPRDWOROA-UEVCKROQSA-N 1 0 464.610 2.632 1 0 JFAFRO C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C ZINC000059064092 563208768 /nfs/dbraw/zinc/20/87/68/563208768.db2.gz SOWOWEPRDWOROA-PTUXOGIPSA-N 1 0 464.610 2.632 1 0 JFAFRO Nn1c(=O)c2c(nc1SCCC[NH+]1CCN(c3ccc4ccccc4n3)CC1)CCCC2 ZINC000059854314 563209312 /nfs/dbraw/zinc/20/93/12/563209312.db2.gz OJNSMLDRVFFVJN-UHFFFAOYSA-N 1 0 450.612 2.689 1 0 JFAFRO CC[NH+](CC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 ZINC000004733547 194393941 /nfs/dbraw/zinc/39/39/41/194393941.db2.gz WJXGSHVHMQUOOG-DHIUTWEWSA-N 1 0 454.571 2.857 3 0 JFAFRO Cc1noc2ncnc(N3CCC[C@H](C(=O)NCCCN4CC[NH+](C5CCCCC5)CC4)C3)c12 ZINC000021533195 526687936 /nfs/dbraw/zinc/68/79/36/526687936.db2.gz MLUDHGWHJGGGMN-FQEVSTJZSA-N 1 0 469.634 2.599 1 0 JFAFRO Cn1cc(-c2nc3cnc(N4CC[NH2+]CC4)nc3n(CCc3ccccc3)c2=O)c2ccccc21 ZINC000004238850 562932983 /nfs/dbraw/zinc/93/29/83/562932983.db2.gz SWQPPSIXYUDEOI-UHFFFAOYSA-N 1 0 465.561 2.998 1 0 JFAFRO CN1N=C(C(=O)N2CCOc3ccc(C[N@@H+]4CCC[C@@H](C(=O)c5cccnc5)C4)cc3C2)CCC1=O ZINC000012023811 562958582 /nfs/dbraw/zinc/95/85/82/562958582.db2.gz OWDZJBYMNALMCG-OAQYLSRUSA-N 1 0 489.576 2.506 1 0 JFAFRO COC/C(=C/C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=[NH2+])c1 ZINC000013442355 562963593 /nfs/dbraw/zinc/96/35/93/562963593.db2.gz VIGYQHKBNOCWMV-RGEXLXHISA-N 1 0 464.547 2.954 1 0 JFAFRO COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](C)NC(=O)c1ccc(-c2ccc(C(N)=O)cc2)cc1 ZINC000013443046 562963719 /nfs/dbraw/zinc/96/37/19/562963719.db2.gz YKHAVNMQBIVOJX-WAIKUNEKSA-N 1 0 472.545 2.887 1 0 JFAFRO CC[n+]1ccccc1CN(C(C)=O)C(=O)OCCOCCOC(=O)NCC1CCCCC1 ZINC000013446980 562964350 /nfs/dbraw/zinc/96/43/50/562964350.db2.gz BLPCHIRDRWXODV-UHFFFAOYSA-O 1 0 450.556 2.802 1 0 JFAFRO NC(=[NH2+])c1ccc(CNC(=O)C[C@@H]2OCCN(N(Cc3ccccc3)Cc3ccccc3)C2=O)cc1 ZINC000013526818 562971632 /nfs/dbraw/zinc/97/16/32/562971632.db2.gz GSQQWYMLUZQUAB-VWLOTQADSA-N 1 0 485.588 2.822 1 0 JFAFRO CCCCOc1ccc(S(=O)(=O)N2CCC([NH2+]C[C@H](O)COc3ccc(O)cc3)CC2)cc1 ZINC000013534446 562972524 /nfs/dbraw/zinc/97/25/24/562972524.db2.gz MHXSHTNSMDWWQO-NRFANRHFSA-N 1 0 478.611 2.754 1 0 JFAFRO O=C(c1nc2c(s1)C[NH2+]CC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000013584083 562976215 /nfs/dbraw/zinc/97/62/15/562976215.db2.gz NHCVBSOYAMJMIB-UHFFFAOYSA-N 1 0 477.011 2.742 1 0 JFAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OCCF ZINC000013589947 562978194 /nfs/dbraw/zinc/97/81/94/562978194.db2.gz VKDAFNZKWZCFJQ-ZDUSSCGKSA-N 1 0 450.292 2.862 1 0 JFAFRO CCc1c2c(nc3cnc(CCC[NH+](C)C)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000013740838 562986986 /nfs/dbraw/zinc/98/69/86/562986986.db2.gz BTWDAJHCLCCIJI-SANMLTNESA-N 1 0 462.550 2.531 1 0 JFAFRO C[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)[C@H](F)c3ccccc3)C4)cc2)CC1 ZINC000014951631 563007248 /nfs/dbraw/zinc/00/72/48/563007248.db2.gz NYMXQEKCEGCXNT-JOCHJYFZSA-N 1 0 462.529 2.967 1 0 JFAFRO CN(CCO)C(=O)CCOc1ccccc1C[NH2+]C[C@H](O)c1cc(Br)cs1 ZINC000014966987 563009393 /nfs/dbraw/zinc/00/93/93/563009393.db2.gz CYMBXGNSMUOGBA-INIZCTEOSA-N 1 0 457.390 2.553 1 0 JFAFRO CCC[NH+]1CCN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)CC1 ZINC000020322950 563015960 /nfs/dbraw/zinc/01/59/60/563015960.db2.gz LAOFJWJLSOEHMB-UHFFFAOYSA-N 1 0 475.659 2.910 3 0 JFAFRO OCC[NH+](CCO)CCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1 ZINC000021289151 563016686 /nfs/dbraw/zinc/01/66/86/563016686.db2.gz WCVWPEWJCFWBAJ-UHFFFAOYSA-N 1 0 461.364 2.620 1 0 JFAFRO CN1CC[NH+](CCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)c[nH]c3=O)cc2)CC1 ZINC000022935270 563018915 /nfs/dbraw/zinc/01/89/15/563018915.db2.gz JNAZGEGXKHNDBG-UHFFFAOYSA-N 1 0 460.534 2.813 1 0 in-vivo JFAFRO O[C@@H](Cn1cnc2c1ncnc2-n1cccn1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022937590 563019058 /nfs/dbraw/zinc/01/90/58/563019058.db2.gz LWMZHFVRUBBCJI-XMMPIXPASA-N 1 0 494.603 2.780 1 0 JFAFRO CCOC(=O)c1c[nH]c(-c2ccc(OC[C@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)n1 ZINC000026019932 563021946 /nfs/dbraw/zinc/02/19/46/563021946.db2.gz CYHRVHJKPSJOGI-LJQANCHMSA-N 1 0 469.538 2.843 1 0 JFAFRO COc1ccc2c(c1)oc(=O)n2C1CC[NH+](CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1 ZINC000026494307 563028655 /nfs/dbraw/zinc/02/86/55/563028655.db2.gz UPBBTGBTRMORRK-UHFFFAOYSA-N 1 0 485.562 2.865 1 0 JFAFRO CN(C(=O)[C@H](Cc1ccc(C(=[NH2+])NN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1 ZINC000026503842 563029312 /nfs/dbraw/zinc/02/93/12/563029312.db2.gz XROPNBXWSHATDQ-DEOSSOPVSA-N 1 0 497.665 2.645 1 0 in-vivo JFAFRO O[C@H](Cn1cnc2c1ncnc2-n1cccc1)C[NH+]1CCN([C@H](c2ccccc2)c2ccncc2)CC1 ZINC000026576094 563030513 /nfs/dbraw/zinc/03/05/13/563030513.db2.gz YSOVKHHHOJIKLJ-AZGAKELHSA-N 1 0 494.603 2.780 1 0 JFAFRO COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cn1 ZINC000026827081 563036086 /nfs/dbraw/zinc/03/60/86/563036086.db2.gz KZPQIMBGYMFIER-KNQAVFIVSA-N 1 0 457.552 2.774 1 0 JFAFRO CNC(=O)c1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1 ZINC000026828885 563036187 /nfs/dbraw/zinc/03/61/87/563036187.db2.gz OFJBFKQSUVELST-QPPBQGQZSA-N 1 0 483.590 2.730 1 0 JFAFRO Cc1cccc(OC[C@H](O)C[NH2+]CCC(=O)Nc2ccc(C3=NNC(=O)C[C@@H]3C)cc2)c1C ZINC000027108609 563040577 /nfs/dbraw/zinc/04/05/77/563040577.db2.gz LFESZVLGMHFUMU-LAUBAEHRSA-N 1 0 452.555 2.522 1 0 JFAFRO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12 ZINC000027523205 563045206 /nfs/dbraw/zinc/04/52/06/563045206.db2.gz NGGJIUOECIKQHE-PMVMPFDFSA-N 1 0 459.550 2.539 1 0 JFAFRO Clc1ccc(N2CCN(c3nc(NCCc4ccccc4)nc(N4CC[NH2+]CC4)n3)CC2)cc1 ZINC000028013047 563054905 /nfs/dbraw/zinc/05/49/05/563054905.db2.gz AERKRGBRHNLEHA-UHFFFAOYSA-N 1 0 479.032 2.916 1 0 JFAFRO COc1cccc(-n2c(=O)n(CC[C@H]([NH3+])c3ccccc3)c(=O)n(Cc3c(F)cccc3F)c2=O)c1 ZINC000028117203 563056676 /nfs/dbraw/zinc/05/66/76/563056676.db2.gz DWLZHBXWLJGLLK-QHCPKHFHSA-N 1 0 494.498 2.586 1 0 JFAFRO CCCc1cc(C(=O)NCC[NH+](C)C)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000028255867 563059124 /nfs/dbraw/zinc/05/91/24/563059124.db2.gz CNTGLEQWESVGBY-UHFFFAOYSA-N 1 0 485.592 2.988 1 0 JFAFRO CN(C)C(=O)[C@@H](c1ccc(-c2ccc(-[n+]3ccccc3)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000028474198 563065841 /nfs/dbraw/zinc/06/58/41/563065841.db2.gz UVTRTHXCDXBEIR-HVCNVCAESA-N 1 0 461.561 2.700 1 0 JFAFRO COC(=O)NCc1ccc2c(c1)CC[C@H](C(=O)N(C)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1)O2 ZINC000028530412 563068787 /nfs/dbraw/zinc/06/87/87/563068787.db2.gz PNDTYSVYFUUGGI-WMTXJRDZSA-N 1 0 467.566 2.503 1 0 JFAFRO COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCC[N@@H+]4CCCC[C@H]4C)ccc3c2=O)c1 ZINC000028641336 563072578 /nfs/dbraw/zinc/07/25/78/563072578.db2.gz IJBMTXFQQGODFI-GOSISDBHSA-N 1 0 464.566 2.741 1 0 JFAFRO C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NC5CC[NH+](C)CC5)cs4)cc3c21 ZINC000028902416 563086283 /nfs/dbraw/zinc/08/62/83/563086283.db2.gz HPMBJLMHMXBQEW-GFCCVEGCSA-N 1 0 466.567 2.548 1 0 JFAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nonc5c4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950344 563087029 /nfs/dbraw/zinc/08/70/29/563087029.db2.gz NBFNAWPEIHEEBP-KHCICDEESA-N 1 0 461.566 2.615 1 0 JFAFRO C[NH+]1CCN(c2cccc(Nc3ncc4c(n3)n(-c3ccc5c(c3)CCC5)cc(C(N)=O)c4=O)c2)CC1 ZINC000029125514 563094668 /nfs/dbraw/zinc/09/46/68/563094668.db2.gz QYLZFFVSZPHIMA-UHFFFAOYSA-N 1 0 495.587 2.864 1 0 JFAFRO O=C(Cc1cccs1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000029132268 563097291 /nfs/dbraw/zinc/09/72/91/563097291.db2.gz WRHNLIOZZWRRPX-HFXSLSFNSA-N 1 0 466.603 2.745 1 0 JFAFRO COc1ccc(CC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)cc1 ZINC000029132272 563097327 /nfs/dbraw/zinc/09/73/27/563097327.db2.gz XGQDPCKDESSOSN-YDYXKFJWSA-N 1 0 490.600 2.692 1 0 JFAFRO CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C(C)C)C1 ZINC000035953254 563121579 /nfs/dbraw/zinc/12/15/79/563121579.db2.gz YJGRIVQJUHTIGN-KCESLBEFSA-N 1 0 499.578 2.732 1 0 JFAFRO NS(=O)(=O)c1ccc(CN2CCC[N@H+](CC[C@](O)(c3ccccc3)c3cccc(O)c3)CC2)cc1 ZINC000036159572 563122961 /nfs/dbraw/zinc/12/29/61/563122961.db2.gz YJDWKZUPERRHIJ-MHZLTWQESA-N 1 0 495.645 2.874 1 0 JFAFRO COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCC[NH3+])n4)c3n2)cc(OC)c1OC ZINC000036348718 563126545 /nfs/dbraw/zinc/12/65/45/563126545.db2.gz ZENMLPSVCSLNIX-UHFFFAOYSA-N 1 0 477.525 2.664 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(Cc3ccccc3[C@@H]2O)CC1 ZINC000038157268 563132627 /nfs/dbraw/zinc/13/26/27/563132627.db2.gz MTTHLYGQGYOPFK-RPWUZVMVSA-N 1 0 474.605 2.831 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(Cc3ccccc3C2=O)C1 ZINC000038157267 563132637 /nfs/dbraw/zinc/13/26/37/563132637.db2.gz AMDHVNLGQMUVQY-QDPGVEIFSA-N 1 0 472.589 2.980 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(C[C@H](O)c3ccccc3O2)C1 ZINC000038157275 563132691 /nfs/dbraw/zinc/13/26/91/563132691.db2.gz VUJQUKGTKIHKSW-AWVRMFGXSA-N 1 0 490.604 2.810 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)C[C@@H](O)c1ccccc1O2 ZINC000038157282 563132756 /nfs/dbraw/zinc/13/27/56/563132756.db2.gz PUVBQTVEVHFOGU-DHIUTWEWSA-N 1 0 490.604 2.810 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)C[C@H](O)c1ccccc1O2 ZINC000038157281 563132786 /nfs/dbraw/zinc/13/27/86/563132786.db2.gz PUVBQTVEVHFOGU-PKTZIBPZSA-N 1 0 490.604 2.810 1 0 JFAFRO C[NH2+]CCOc1ccc(C(F)(F)F)cc1NC(=O)NCCc1ccc2[nH]c(=NC(C)=O)[nH]c2c1 ZINC000038310540 563133802 /nfs/dbraw/zinc/13/38/02/563133802.db2.gz WVNJAJZDJSJLER-UHFFFAOYSA-N 1 0 478.475 2.924 1 0 JFAFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CC[N@H+](CC3CC3)C2)cc1 ZINC000040394939 563138962 /nfs/dbraw/zinc/13/89/62/563138962.db2.gz DPTWSDMDTMQUMF-VWNXMTODSA-N 1 0 494.592 2.902 1 0 JFAFRO C[C@H]([NH3+])C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2F)s1 ZINC000040395413 563139174 /nfs/dbraw/zinc/13/91/74/563139174.db2.gz HRRYWPRDAOKUSC-NSHDSACASA-N 1 0 469.464 2.985 1 0 JFAFRO CCOC(=O)CCC(=O)Nc1ccc2c(c1)O[C@](C)(COc1ccc(C(N)=[NH2+])cc1)CN2C ZINC000040430160 563143529 /nfs/dbraw/zinc/14/35/29/563143529.db2.gz NFDSFSRYJVNLCI-DEOSSOPVSA-N 1 0 454.527 2.919 1 0 JFAFRO CCOC(=O)CCC(=O)Nc1ccc2c(c1)O[C@@](C)(COc1ccc(C(N)=[NH2+])cc1)CN2C ZINC000040430158 563143547 /nfs/dbraw/zinc/14/35/47/563143547.db2.gz NFDSFSRYJVNLCI-XMMPIXPASA-N 1 0 454.527 2.919 1 0 JFAFRO C[C@@H]([NH3+])C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O ZINC000040619793 563146915 /nfs/dbraw/zinc/14/69/15/563146915.db2.gz MWQYKBWDPLRJJV-UZUQRXQVSA-N 1 0 481.560 2.845 1 0 JFAFRO Nc1nc2c(cnn2CC[N@@H+]2CCc3ncc(Br)cc3C2)c2nc(-c3ccco3)nn21 ZINC000040896261 563153913 /nfs/dbraw/zinc/15/39/13/563153913.db2.gz YHFOKFNTOSKBLQ-UHFFFAOYSA-N 1 0 480.330 2.532 1 0 JFAFRO CN(CCC[NH+]1CCC2(CC1)OCc1ccccc12)C(=O)[C@@H](c1ccc(F)c(F)c1)n1cnnn1 ZINC000040952628 563160061 /nfs/dbraw/zinc/16/00/61/563160061.db2.gz KWXOIRHBFJEXMD-HSZRJFAPSA-N 1 0 482.535 2.911 1 0 JFAFRO CSc1ccc(CN[C@@H]2CC[NH2+]C[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000040953690 563160337 /nfs/dbraw/zinc/16/03/37/563160337.db2.gz SAQHQBAGPCZQKM-WOJBJXKFSA-N 1 0 480.556 2.794 1 0 JFAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)N[C@@H]3c4ccccc4S[C@@H]3C2=O)CC1 ZINC000040980328 563162438 /nfs/dbraw/zinc/16/24/38/563162438.db2.gz DPQUATRKCICZPZ-YADHBBJMSA-N 1 0 452.580 2.975 1 0 JFAFRO [NH3+][C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1F ZINC000043013227 563164293 /nfs/dbraw/zinc/16/42/93/563164293.db2.gz GBQKQFITFGPSEB-MSOLQXFVSA-N 1 0 453.967 2.709 1 0 JFAFRO Cc1nn(-c2ccc(C)cc2C)nc1C(=O)N[C@@H]1COc2cccc(N3CC[NH+](C)CC3)c2C1 ZINC000043200766 563168495 /nfs/dbraw/zinc/16/84/95/563168495.db2.gz OSYIFZXDCWRTND-FQEVSTJZSA-N 1 0 460.582 2.678 1 0 JFAFRO CC(C)c1nc(C[C@H](NC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)C(=O)NCc2ccccc2)c[nH]1 ZINC000045287420 563184221 /nfs/dbraw/zinc/18/42/21/563184221.db2.gz MHASWIIIQURANA-UPVQGACJSA-N 1 0 472.593 2.928 1 0 JFAFRO Cc1ccc(OCCC[NH+]2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000045299027 563185273 /nfs/dbraw/zinc/18/52/73/563185273.db2.gz RIJLIXGVOYCYFQ-VWLOTQADSA-N 1 0 471.552 2.839 1 0 JFAFRO COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCC[NH2+]CC3)c3ccccc32)c2ccccc12 ZINC000049036193 563198942 /nfs/dbraw/zinc/19/89/42/563198942.db2.gz VZJXKZSVPZSVOQ-NRFANRHFSA-N 1 0 465.575 2.963 1 0 in-vivo JFAFRO COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CCNC(=O)[C@H](C)[NH3+])c1 ZINC000049036635 563199023 /nfs/dbraw/zinc/19/90/23/563199023.db2.gz NXOYIDFSZJPVDI-HNNXBMFYSA-N 1 0 489.498 2.836 1 0 JFAFRO Cc1nn(CCOCC(F)(F)F)c2c1nc(N1CC[NH2+]CC1)nc2Nc1cc(C)ccn1 ZINC000049088866 563201696 /nfs/dbraw/zinc/20/16/96/563201696.db2.gz JPPXWCPFACXJOK-UHFFFAOYSA-N 1 0 450.469 2.570 1 0 JFAFRO C[NH2+]CCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccc3c2OCCO3)c1 ZINC000049113228 563202624 /nfs/dbraw/zinc/20/26/24/563202624.db2.gz CVJPIIHCIDASSV-UHFFFAOYSA-N 1 0 489.498 2.901 1 0 JFAFRO CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(OCCC[NH+]4CCN(c5ccccc5)CC4)C(=O)[C@@H]31)[C@H](C)C2 ZINC000058539325 563207080 /nfs/dbraw/zinc/20/70/80/563207080.db2.gz TWMICGSNKYQXQR-YRKDGIAMSA-N 1 0 481.593 2.649 1 0 JFAFRO CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)[NH2+][C@]3(CCCN(CC4CCCCC4)C3=O)[C@H]2C1=O ZINC000061921203 563210960 /nfs/dbraw/zinc/21/09/60/563210960.db2.gz WEKSKUNHEKDARL-PIXQIBFHSA-N 1 0 453.583 2.902 3 0 JFAFRO CC[NH+](CC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccnc1 ZINC000004733555 194393977 /nfs/dbraw/zinc/39/39/77/194393977.db2.gz WJXGSHVHMQUOOG-PKTZIBPZSA-N 1 0 454.571 2.857 3 0 JFAFRO CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2noc4c2CCCC4)CCO3)CC1 ZINC000020777490 195224089 /nfs/dbraw/zinc/22/40/89/195224089.db2.gz SGTZRYKOCPGCHY-UHFFFAOYSA-N 1 0 468.554 2.862 1 0 JFAFRO NC(=O)N1c2cc(Cl)c(F)cc2/C(=C(\OCOC(=O)[C@@H](N)CCCC[NH3+])c2cccs2)C1=O ZINC000001538277 562920665 /nfs/dbraw/zinc/92/06/65/562920665.db2.gz NDGHDCFKEDLSNI-YWMAMYRUSA-N 1 0 496.948 2.808 1 0 JFAFRO COC(=O)CN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=[NH2+])c1 ZINC000001895091 562924090 /nfs/dbraw/zinc/92/40/90/562924090.db2.gz WTZPFQZXGTVVPM-UHFFFAOYSA-N 1 0 480.590 2.897 1 0 JFAFRO NC(=[NH2+])NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1 ZINC000003807967 562928571 /nfs/dbraw/zinc/92/85/71/562928571.db2.gz DWVQDTBPTKHNRO-QHCPKHFHSA-N 1 0 457.578 2.883 1 0 JFAFRO CCn1cc(C(=O)NC[C@@H]2CCC[N@@H+]2CC)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000003959355 562930969 /nfs/dbraw/zinc/93/09/69/562930969.db2.gz MSFAYPWXVKTQET-IBGZPJMESA-N 1 0 488.654 2.800 3 0 JFAFRO O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CC[NH2+]CC3)nc2n1Cc1ccc(F)cc1 ZINC000004238726 562932893 /nfs/dbraw/zinc/93/28/93/562932893.db2.gz SKEBXRUNLPKYSQ-UHFFFAOYSA-N 1 0 452.440 2.729 1 0 JFAFRO COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(CC[NH+]4CCCCC4)s3)CC2)cc1 ZINC000004375194 562933226 /nfs/dbraw/zinc/93/32/26/562933226.db2.gz YPOIZDNCDSUVPW-UHFFFAOYSA-N 1 0 493.655 2.615 3 0 JFAFRO C[C@@H]1CCN(C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)[C@H](Cc2ccccc2F)C(=O)N1 ZINC000006745464 562938352 /nfs/dbraw/zinc/93/83/52/562938352.db2.gz MJLIHCWJDFBSGU-NZCGUCNHSA-N 1 0 451.464 2.851 1 0 JFAFRO CNC(=O)Oc1ccc2c(c1)C[C@@H](c1ccc(OC)cc1)[C@@H](OC(C)=O)C(=O)N2CC[NH+](C)C ZINC000013450867 562964766 /nfs/dbraw/zinc/96/47/66/562964766.db2.gz WNFIAHVGLPYZKH-JTHBVZDNSA-N 1 0 469.538 2.580 1 0 JFAFRO CCN(C(=O)C1=CCC[C@@H]1C(=O)NCc1ccc(C(N)=[NH2+])cc1)c1cc(OC)cc(OC)c1 ZINC000013493917 562970411 /nfs/dbraw/zinc/97/04/11/562970411.db2.gz ZYNLHKRATRATAC-NRFANRHFSA-N 1 0 450.539 2.994 1 0 JFAFRO CCc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000013527080 562971663 /nfs/dbraw/zinc/97/16/63/562971663.db2.gz IXWBIKWOTKPVPK-UHFFFAOYSA-N 1 0 466.973 2.714 1 0 JFAFRO O=C(N[C@H]1C[NH+]2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5[nH]cnc54)CC3)nc21 ZINC000013539254 562972990 /nfs/dbraw/zinc/97/29/90/562972990.db2.gz ZSLVWSAZAFCDLY-QFIPXVFZSA-N 1 0 484.608 2.585 1 0 JFAFRO Cn1c(SCC[NH+]2CCCC2)nnc1C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000013565101 562975576 /nfs/dbraw/zinc/97/55/76/562975576.db2.gz FSHIPXMAQKYPFD-UHFFFAOYSA-N 1 0 453.609 2.710 3 0 JFAFRO Nc1nc(N2CC[N@@H+]3C[C@@H](COc4cccc5cnccc54)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585830 562976407 /nfs/dbraw/zinc/97/64/07/562976407.db2.gz LBDWEHSOAXQGLV-HKUYNNGSSA-N 1 0 497.563 2.889 1 0 JFAFRO COC(=O)[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(C(N)=[NH2+])cc1 ZINC000013643180 562980412 /nfs/dbraw/zinc/98/04/12/562980412.db2.gz NXJQSTSGZAVTTM-NRFANRHFSA-N 1 0 486.528 2.867 1 0 JFAFRO NC(=[NH2+])c1cccc(-n2nccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000013861910 563002647 /nfs/dbraw/zinc/00/26/47/563002647.db2.gz IRCLRBSKYJXBKZ-UHFFFAOYSA-N 1 0 460.519 2.723 1 0 JFAFRO CN(CCO)C(=O)CCCOc1ccccc1C[NH2+]C[C@H](O)c1cc(Br)cs1 ZINC000014967011 563009405 /nfs/dbraw/zinc/00/94/05/563009405.db2.gz VJSGXEKYDDISET-KRWDZBQOSA-N 1 0 471.417 2.944 1 0 JFAFRO COc1cc2c(cc1OC)C1=[NH+]O[C@@H](CN3CCN(CCOc4ccc(F)cc4)CC3)[C@@H]1CN2 ZINC000022933272 563018713 /nfs/dbraw/zinc/01/87/13/563018713.db2.gz AIWNTZODSQLIEU-RDPSFJRHSA-N 1 0 470.545 2.684 1 0 JFAFRO COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1[nH+]c2c(cc1N)CCCN2 ZINC000025997864 563021228 /nfs/dbraw/zinc/02/12/28/563021228.db2.gz VQFZVRMJIHFIPZ-FQEVSTJZSA-N 1 0 455.559 2.901 1 0 JFAFRO COCCc1c[nH]c(-c2ccc(OC[C@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)n1 ZINC000026020013 563021943 /nfs/dbraw/zinc/02/19/43/563021943.db2.gz ARYZBTXGQJGWRN-OAQYLSRUSA-N 1 0 455.555 2.855 1 0 JFAFRO [NH2+]=C(c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1)N1CCC1 ZINC000026180673 563023736 /nfs/dbraw/zinc/02/37/36/563023736.db2.gz UKAHIQDOPLUUPU-UHFFFAOYSA-N 1 0 485.997 2.999 1 0 JFAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC(c3ccccc3)CC2)C1=O ZINC000026279948 563025402 /nfs/dbraw/zinc/02/54/02/563025402.db2.gz GYJAAKMDAACTDE-DHIUTWEWSA-N 1 0 496.656 2.915 1 0 JFAFRO COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)CCC[NH3+] ZINC000027086981 563039281 /nfs/dbraw/zinc/03/92/81/563039281.db2.gz RSRZQRYXKOBKQC-BJQRDSPESA-N 1 0 469.490 2.554 1 0 JFAFRO CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000027426947 563044051 /nfs/dbraw/zinc/04/40/51/563044051.db2.gz CLEOQVDSXZQLLG-DSITVLBTSA-N 1 0 480.653 2.935 1 0 JFAFRO CCOC(=O)C1=C(COCC[NH2+][C@@H](C)C(N)=O)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000027656903 563049308 /nfs/dbraw/zinc/04/93/08/563049308.db2.gz XUOMKISHGBYLJC-DEQZBVAFSA-N 1 0 479.961 2.611 1 0 JFAFRO CCOC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)[NH3+] ZINC000027860774 563052177 /nfs/dbraw/zinc/05/21/77/563052177.db2.gz IGFXCPQYHVGDRF-PKTZIBPZSA-N 1 0 478.593 2.565 1 0 JFAFRO COC(=O)c1cc(OCC2CCN(C(N)=[NH2+])CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1 ZINC000027891654 563052927 /nfs/dbraw/zinc/05/29/27/563052927.db2.gz PZXSVDFPWXFWAM-UHFFFAOYSA-N 1 0 481.958 2.879 1 0 JFAFRO O=C(NC(=S)NC1CC[NH+](C[C@H](O)[C@@H]2COc3ccccc3O2)CC1)c1ccc(Cl)cc1 ZINC000027991522 563053989 /nfs/dbraw/zinc/05/39/89/563053989.db2.gz QUQYDYPCWMHMQD-RXVVDRJESA-N 1 0 475.998 2.610 1 0 JFAFRO COc1cccc(-n2c(=O)n(CC[C@@H]([NH3+])c3ccccc3)c(=O)n(Cc3c(F)cccc3F)c2=O)c1 ZINC000028117198 563056673 /nfs/dbraw/zinc/05/66/73/563056673.db2.gz DWLZHBXWLJGLLK-HSZRJFAPSA-N 1 0 494.498 2.586 1 0 JFAFRO CC(C)C(=O)N1CCn2cc(C3=C(c4c[nH][n+]5ccccc45)C(=O)NC3=O)c3cccc(c32)C1 ZINC000028119705 563056776 /nfs/dbraw/zinc/05/67/76/563056776.db2.gz PSPRVPOUXLRHOH-HXUWFJFHSA-O 1 0 454.510 2.864 1 0 JFAFRO Nc1ncnc2c1ncn2C[C@]1(O)CC[C@H]2C[N@@H+](C(c3ccccc3)c3ccccc3)CCN2C1 ZINC000028238346 563058489 /nfs/dbraw/zinc/05/84/89/563058489.db2.gz IMMMFPZJZSILPU-CUNXSJBXSA-N 1 0 469.593 2.709 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](CCC1CCCCC1)C(=O)N1CCC2(CS(=O)(=O)c3ccccc32)CC1 ZINC000028256320 563059194 /nfs/dbraw/zinc/05/91/94/563059194.db2.gz JJABTFNCOAAKCW-OAQYLSRUSA-N 1 0 489.682 2.917 1 0 JFAFRO CC[NH+](CC)CCN1c2cc(C(N)=O)cc(C(F)(F)F)c2[C@](O)(c2ccccc2OC)C1=O ZINC000028342261 563060572 /nfs/dbraw/zinc/06/05/72/563060572.db2.gz WVXPCXIJMKPGIE-JOCHJYFZSA-N 1 0 465.472 2.737 1 0 JFAFRO O=C1O[C@@H](CO[C@H]2C[NH2+]CCN2)CN1c1ccc(N2CCN(c3ccccc3Cl)CC2)c(F)c1 ZINC000028351951 563061188 /nfs/dbraw/zinc/06/11/88/563061188.db2.gz XKGXRYUERCGFMQ-JPYJTQIMSA-N 1 0 489.979 2.666 1 0 JFAFRO O=c1ccn([C@@H]2C[C@@H](O)[C@@H](C[NH2+]C(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 ZINC000028528493 563068277 /nfs/dbraw/zinc/06/82/77/563068277.db2.gz TUZNCXRMWDUVNX-MZKUHISZSA-N 1 0 469.541 2.767 1 0 JFAFRO COC(=O)Nc1ccc2c(c1)CC[C@@H](C(=O)N(C)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1)O2 ZINC000028530425 563068761 /nfs/dbraw/zinc/06/87/61/563068761.db2.gz OEXAWCHLCMEBEH-XJUOHMSHSA-N 1 0 453.539 2.825 1 0 JFAFRO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O ZINC000028642689 563073007 /nfs/dbraw/zinc/07/30/07/563073007.db2.gz FXRGLPUKLPILJM-MRXNPFEDSA-N 1 0 454.958 2.996 1 0 JFAFRO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O ZINC000028642690 563073072 /nfs/dbraw/zinc/07/30/72/563073072.db2.gz FXRGLPUKLPILJM-INIZCTEOSA-N 1 0 454.958 2.996 1 0 JFAFRO COc1cc(CC(=O)N(C)[C@H](C[NH+]2CCCC2)c2ccccc2)c(S(=O)(=O)N(C)C)cc1OC ZINC000029043123 563091973 /nfs/dbraw/zinc/09/19/73/563091973.db2.gz BFJABRGZFIYGKI-OAQYLSRUSA-N 1 0 489.638 2.792 1 0 JFAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1 ZINC000029340367 563101028 /nfs/dbraw/zinc/10/10/28/563101028.db2.gz RBCKGMDFAAHELJ-XMMPIXPASA-N 1 0 457.578 2.961 1 0 JFAFRO CCCn1c2[nH]c(-c3ccc(OCC(=O)NCC[NH+](C)C)cc3)nc2c(=O)n(CCC)c1=S ZINC000029549264 563106216 /nfs/dbraw/zinc/10/62/16/563106216.db2.gz ANEUXSXXVOAESW-UHFFFAOYSA-N 1 0 472.615 2.799 1 0 JFAFRO Cc1c2c(c(C)n1-c1ccccc1)c(=O)n(C)nc2OC[C@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000031905626 563109065 /nfs/dbraw/zinc/10/90/65/563109065.db2.gz LZILRVVNLIBKFM-XMMPIXPASA-N 1 0 487.604 2.903 1 0 JFAFRO CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1 ZINC000034801585 563115535 /nfs/dbraw/zinc/11/55/35/563115535.db2.gz OLFVBZIOYZQFHE-QHCPKHFHSA-N 1 0 499.589 2.723 1 0 JFAFRO O=C1c2ccccc2C(=O)N1[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000034985719 563117826 /nfs/dbraw/zinc/11/78/26/563117826.db2.gz DHAITNWJDOSRBU-IBHWKQIPSA-N 1 0 472.541 2.621 1 0 in-man JFAFRO COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC[NH3+])c4)c3n2)cc(OC)c1OC ZINC000036348841 563126542 /nfs/dbraw/zinc/12/65/42/563126542.db2.gz VPXOKNAMQOWRGX-UHFFFAOYSA-N 1 0 462.510 2.878 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2 ZINC000038157270 563132678 /nfs/dbraw/zinc/13/26/78/563132678.db2.gz PWYFBILTTKVNAG-JOCHJYFZSA-N 1 0 488.588 2.959 1 0 JFAFRO COc1ccc(Cn2nnc(C(=O)NCCCC[NH+]3CCN(c4ccccc4OC)CC3)c2C)cc1 ZINC000038217913 563133356 /nfs/dbraw/zinc/13/33/56/563133356.db2.gz FYWWZJPZGSOQHH-UHFFFAOYSA-N 1 0 492.624 2.984 1 0 JFAFRO CSc1ccc(CN[C@H]2CC[NH2+]C[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000038454548 563134530 /nfs/dbraw/zinc/13/45/30/563134530.db2.gz SAQHQBAGPCZQKM-VQTJNVASSA-N 1 0 480.556 2.794 1 0 JFAFRO COc1ccc2nc(C3(NC(=O)C[C@H]([NH3+])Cc4ccccc4F)CCS(=O)(=O)CC3)sc2c1 ZINC000040395038 563139032 /nfs/dbraw/zinc/13/90/32/563139032.db2.gz IULVYKSADTWRSM-MRXNPFEDSA-N 1 0 491.610 2.924 1 0 JFAFRO COc1cccc(-n2c(=O)c(Cc3c(F)cccc3F)nn(C[C@H]([NH3+])c3ccccc3)c2=O)c1 ZINC000040429197 563143244 /nfs/dbraw/zinc/14/32/44/563143244.db2.gz ZUSYMUVSTOUTAU-QFIPXVFZSA-N 1 0 464.472 2.972 1 0 JFAFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+]C[C@@H](C)N3)[C@@H]2SC1 ZINC000040620073 563147027 /nfs/dbraw/zinc/14/70/27/563147027.db2.gz IVWIATXPIWZGBK-HFXUHXBXSA-N 1 0 462.575 2.814 1 0 JFAFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N@H+](CC)C2)cc1 ZINC000040892100 563153251 /nfs/dbraw/zinc/15/32/51/563153251.db2.gz AMISGKITNKHXTK-UNMCSNQZSA-N 1 0 468.554 2.512 1 0 JFAFRO NS(=O)(=O)c1cccc(CCCCCOCCCCC[NH2+]C[C@H](O)c2ccc(O)c(CO)c2)c1 ZINC000040938915 563158610 /nfs/dbraw/zinc/15/86/10/563158610.db2.gz WBZQJNRPUIVYMF-VWLOTQADSA-N 1 0 494.654 2.755 1 0 JFAFRO CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N4CC[NH+](C)CC4)c3)nc1-2 ZINC000042201294 563162598 /nfs/dbraw/zinc/16/25/98/563162598.db2.gz WXCBCOGGWQFFHG-UHFFFAOYSA-N 1 0 460.586 2.566 1 0 JFAFRO O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1cc2c(cc1F)C[NH2+]CC2 ZINC000043132742 563167823 /nfs/dbraw/zinc/16/78/23/563167823.db2.gz IAQKGCCHBVFSJU-SFHVURJKSA-N 1 0 462.934 2.690 1 0 JFAFRO O=c1ccc2ccc(F)c3c2n1C[C@@H]3CN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1 ZINC000043154344 563168038 /nfs/dbraw/zinc/16/80/38/563168038.db2.gz AUXHQPYDIVPJQT-KRWDZBQOSA-N 1 0 450.514 2.658 1 0 JFAFRO COc1ccc2nccc(NCC3(O)CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000045192399 563176271 /nfs/dbraw/zinc/17/62/71/563176271.db2.gz HMZBTDSZOIZYTI-UHFFFAOYSA-N 1 0 451.527 2.680 1 0 JFAFRO COc1ccc2nccc([C@@H](O)CN3CC[C@@H]([NH2+]Cc4cnc5snnc5c4)[C@H](F)C3)c2c1 ZINC000045192612 563176392 /nfs/dbraw/zinc/17/63/92/563176392.db2.gz QBGDAPRNYOMPRF-UZKOGDIHSA-N 1 0 468.558 2.879 1 0 JFAFRO Cc1ccc(OCCC[NH+]2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000045299024 563185277 /nfs/dbraw/zinc/18/52/77/563185277.db2.gz RIJLIXGVOYCYFQ-RUZDIDTESA-N 1 0 471.552 2.839 1 0 JFAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1 ZINC000045301605 563185938 /nfs/dbraw/zinc/18/59/38/563185938.db2.gz BUBDTAGEZLFDJN-VWLOTQADSA-N 1 0 459.550 2.768 1 0 JFAFRO NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2CC[NH+](CCCCO[N+](=O)[O-])CC2)cc1 ZINC000045374532 563194065 /nfs/dbraw/zinc/19/40/65/563194065.db2.gz ANYFNAGACQKDRS-UHFFFAOYSA-N 1 0 491.492 2.706 1 0 JFAFRO COc1cc2nc(N3CCC([NH+]4CCCC4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000045498554 563196270 /nfs/dbraw/zinc/19/62/70/563196270.db2.gz LZVUOUMRNBMWLB-LJQANCHMSA-N 1 0 468.602 2.792 1 0 JFAFRO CC1(C)O[C@@H]2[C@H](C[NH2+]Cc3ccncc3)O[C@H](CC(=O)NCCc3c[nH]c4ccccc34)[C@@H]2O1 ZINC000049089503 563201942 /nfs/dbraw/zinc/20/19/42/563201942.db2.gz OAVJHYWTVHHCFH-BPJRBCGYSA-N 1 0 464.566 2.689 1 0 JFAFRO C[NH+](C)CCNC(=O)c1ccc2c(c1)C[C@H](c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2 ZINC000049112688 563202503 /nfs/dbraw/zinc/20/25/03/563202503.db2.gz APQNRMQVBVAKHO-SFHVURJKSA-N 1 0 457.538 2.612 1 0 JFAFRO C[NH+]1CCN(c2ccc(Nc3ncc4c(n3)n(-c3ccc5c(c3)CCC5)cc(C(N)=O)c4=O)cc2)CC1 ZINC000053223989 563205209 /nfs/dbraw/zinc/20/52/09/563205209.db2.gz SHCFJIXSPWRTLY-UHFFFAOYSA-N 1 0 495.587 2.864 1 0 JFAFRO CCCCOc1ncccc1C(=O)NCCN1CCC[N@H+](C[C@H]2COc3ccccc3O2)CC1 ZINC000058559719 563207337 /nfs/dbraw/zinc/20/73/37/563207337.db2.gz OYOGQACTFBHTOD-NRFANRHFSA-N 1 0 468.598 2.838 1 0 JFAFRO COc1ccc([C@@H]([NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccccc2)cc1 ZINC000059938444 563209410 /nfs/dbraw/zinc/20/94/10/563209410.db2.gz VSXPKEAEKKFCQL-XZOQPEGZSA-N 1 0 485.562 2.775 1 0 JFAFRO CCc1nc2ccc(C(=O)N3CCC[C@H](C(N)=O)C3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061897589 563209891 /nfs/dbraw/zinc/20/98/91/563209891.db2.gz KBCRJTCGGWWTPN-IBGZPJMESA-N 1 0 456.635 2.648 3 0 JFAFRO CC(C)=CCN1C([C@H]2CC[C@H]3[NH2+]CC[C@H]32)=N[C@H]2[C@H]1C(=O)N(CC(=O)c1ccccc1)C(=O)N2C ZINC000169369751 581093237 /nfs/dbraw/zinc/09/32/37/581093237.db2.gz IGPMAWDBGXRVEJ-MJRVOHGCSA-N 1 0 463.582 2.526 1 0 JFAFRO COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OC[NH2+]C[C@H](C)O)c3)O2)cc(OC)c1O ZINC000085596688 291486660 /nfs/dbraw/zinc/48/66/60/291486660.db2.gz PJXYDPCPGVHQQI-QTWZMDIBSA-N 1 0 477.554 2.636 1 0 biogenic,in-vitro JFAFRO CC[C@H](C)[C@@H]([NH2+]C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C ZINC000085508449 560074264 /nfs/dbraw/zinc/07/42/64/560074264.db2.gz ARFZEJYVBXGWDN-JPMGNPHBSA-N 1 0 486.657 2.840 1 0 biogenic,in-vitro JFAFRO C[N@H+](CCCOc1ccc(NS(C)(=O)=O)cc1)Cc1ccc2cc(NS(C)(=O)=O)ccc2n1 ZINC000001537190 562920720 /nfs/dbraw/zinc/92/07/20/562920720.db2.gz HIIKPWFGIGTCBP-UHFFFAOYSA-N 1 0 492.623 2.879 1 0 investigational JFAFRO NC(=[NH2+])N1CCC(COc2cc(CO)cc(OS(=O)(=O)c3ccccc3Cl)c2)CC1 ZINC000001893800 562923998 /nfs/dbraw/zinc/92/39/98/562923998.db2.gz CZLDUBKBPINZEK-UHFFFAOYSA-N 1 0 453.948 2.584 1 0 JFAFRO NC(=[NH2+])c1cccc([C@@H]2C[N@H+](Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C[C@H]2C(=O)[O-])c1 ZINC000001903116 562924075 /nfs/dbraw/zinc/92/40/75/562924075.db2.gz ZFAKBHPIEAWJLD-FCHUYYIVSA-N 1 0 478.574 2.585 1 0 JFAFRO COc1ccc(-n2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CC[NH2+]CC4)nc32)cc1 ZINC000004238784 562932880 /nfs/dbraw/zinc/93/28/80/562932880.db2.gz FAJSBSRCZBRZJA-UHFFFAOYSA-N 1 0 467.533 2.753 1 0 JFAFRO Cc1cccc(C[NH+]2CCC(CNC(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1 ZINC000008680310 562950889 /nfs/dbraw/zinc/95/08/89/562950889.db2.gz GYPHYWIBTUFINT-UHFFFAOYSA-N 1 0 474.605 2.845 3 0 JFAFRO O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000009406252 562955978 /nfs/dbraw/zinc/95/59/78/562955978.db2.gz HZGZXCPCTCRQGY-UHFFFAOYSA-N 1 0 461.541 2.722 3 0 JFAFRO COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)[C@@H]2Cc4ccccc4O2)CCO3)CC1 ZINC000011841119 562957759 /nfs/dbraw/zinc/95/77/59/562957759.db2.gz BXFBFQBXFLYXNH-DEOSSOPVSA-N 1 0 450.535 2.796 1 0 JFAFRO COC[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)c2ccc(OC)nc2OC)CCO3)C1 ZINC000011975682 562958010 /nfs/dbraw/zinc/95/80/10/562958010.db2.gz AZVYFEPLKCWVEM-IBGZPJMESA-N 1 0 455.555 2.992 1 0 JFAFRO [NH3+][C@H](Cc1ccc(F)cc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444795 562963964 /nfs/dbraw/zinc/96/39/64/562963964.db2.gz MYYDLAXWFPHASV-XMMPIXPASA-N 1 0 453.558 2.902 1 0 JFAFRO C[C@@H](c1cccc(C(N)=[NH2+])c1)[C@@H]1CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O ZINC000013487192 562967658 /nfs/dbraw/zinc/96/76/58/562967658.db2.gz DVANDAKAVGMKBS-BTYIYWSLSA-N 1 0 476.558 2.968 1 0 JFAFRO CN(C[C@@H]1C[C@@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(N2CC[NH2+]CC2)n1 ZINC000013492576 562969860 /nfs/dbraw/zinc/96/98/60/562969860.db2.gz SNKMXSCMYMYPLC-JTHBVZDNSA-N 1 0 459.598 2.881 1 0 JFAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)cn1 ZINC000013526900 562971613 /nfs/dbraw/zinc/97/16/13/562971613.db2.gz XTHGCQVGQZUAPA-UHFFFAOYSA-N 1 0 481.560 2.560 1 0 JFAFRO O=C(N[C@@H]1C[NH+]2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5[nH]cnc54)CC3)nc21 ZINC000013539250 562973010 /nfs/dbraw/zinc/97/30/10/562973010.db2.gz ZSLVWSAZAFCDLY-JOCHJYFZSA-N 1 0 484.608 2.585 1 0 JFAFRO CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC[NH+]1CCC(O)CC1)CCCC3)C(=O)N2 ZINC000013588492 562977564 /nfs/dbraw/zinc/97/75/64/562977564.db2.gz SKMKVAWCYDFONZ-JWGURIENSA-N 1 0 498.649 2.684 1 0 JFAFRO CNC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2 ZINC000013782873 562992760 /nfs/dbraw/zinc/99/27/60/562992760.db2.gz OWDNSFWNCZGHPG-FQEVSTJZSA-N 1 0 486.638 2.635 1 0 JFAFRO CCc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(N)=[NH2+])c4)C3=O)cc2c1 ZINC000013800233 562993897 /nfs/dbraw/zinc/99/38/97/562993897.db2.gz PFCIRYQHLVNKDJ-QFIPXVFZSA-N 1 0 450.564 2.766 1 0 JFAFRO COC(=O)c1cc2[nH]c(=O)n(CC[N@@H+]3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1 ZINC000013863018 563003265 /nfs/dbraw/zinc/00/32/65/563003265.db2.gz RXINGPJCQZSBIJ-XJKSGUPXSA-N 1 0 455.536 2.621 1 0 JFAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966361 563009205 /nfs/dbraw/zinc/00/92/05/563009205.db2.gz OJPCZEDCYHLAEY-RUZDIDTESA-N 1 0 496.518 2.926 1 0 JFAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCO)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966426 563009295 /nfs/dbraw/zinc/00/92/95/563009295.db2.gz CAJZACFJOXOVAH-QHCPKHFHSA-N 1 0 455.465 2.782 1 0 JFAFRO O[C@H](Cn1cnc2c1ncnc2-n1ccnc1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022937580 563019118 /nfs/dbraw/zinc/01/91/18/563019118.db2.gz UEMUCCMRAMIDIS-DEOSSOPVSA-N 1 0 494.603 2.780 1 0 JFAFRO CCOc1ccc(NC(=O)c2c3c(sc2NC(=O)C[NH2+]CCN2CCOCC2)CCC3)cc1 ZINC000022938800 563019327 /nfs/dbraw/zinc/01/93/27/563019327.db2.gz ILWVBZVJGZUXOY-UHFFFAOYSA-N 1 0 472.611 2.748 3 0 JFAFRO CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)COc2cccc(C(N)=[NH2+])c2)cc1 ZINC000026383031 563026888 /nfs/dbraw/zinc/02/68/88/563026888.db2.gz LCSLCHZLVKSPQP-FQEVSTJZSA-N 1 0 466.538 2.934 1 0 JFAFRO NC(=[NH2+])Nc1ccc(CNC(=O)N2CCN(C(=O)NCc3ccc4ccccc4c3)CC2)cc1 ZINC000026399844 563027551 /nfs/dbraw/zinc/02/75/51/563027551.db2.gz PITTURMAGYFUOP-UHFFFAOYSA-N 1 0 459.554 2.882 1 0 JFAFRO COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c(OC)n1 ZINC000026826755 563036088 /nfs/dbraw/zinc/03/60/88/563036088.db2.gz AACCKHROFFBPIY-KNQAVFIVSA-N 1 0 487.578 2.783 1 0 JFAFRO C[NH+]1CCN(CCn2nc3n(c2=O)-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1 ZINC000027323970 563042890 /nfs/dbraw/zinc/04/28/90/563042890.db2.gz DMICSAGJIZRJBZ-UHFFFAOYSA-N 1 0 471.392 2.939 1 0 JFAFRO COc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C)[NH3+])c1 ZINC000027426080 563043922 /nfs/dbraw/zinc/04/39/22/563043922.db2.gz ITAGUEQBTLVHLX-LEOXJPRUSA-N 1 0 468.598 2.629 1 0 JFAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)[NH3+])C(=O)N[C@@H](C)c1ccccc1 ZINC000027425901 563043929 /nfs/dbraw/zinc/04/39/29/563043929.db2.gz QZPAQYPSRXIPQS-DRTRNHDVSA-N 1 0 491.636 2.951 1 0 JFAFRO COc1ccc(S(=O)(=O)Nc2cccc(I)c2)cc1N1CC[NH2+]CC1 ZINC000027651991 563048699 /nfs/dbraw/zinc/04/86/99/563048699.db2.gz XFOAQCHLYUCNSR-UHFFFAOYSA-N 1 0 473.336 2.510 1 0 JFAFRO Cn1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(-c2cccc(C(N)=[NH2+])c2)n1 ZINC000027710962 563049718 /nfs/dbraw/zinc/04/97/18/563049718.db2.gz HDLWSIBHUOWBOY-UHFFFAOYSA-N 1 0 474.546 2.938 1 0 JFAFRO NNC(=[NH2+])c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 ZINC000027714129 563050003 /nfs/dbraw/zinc/05/00/03/563050003.db2.gz MDGUUQCANUIXCB-DEOSSOPVSA-N 1 0 493.633 2.921 1 0 JFAFRO NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2)c1 ZINC000027849057 563051855 /nfs/dbraw/zinc/05/18/55/563051855.db2.gz FKTADJWVUKTMSY-HSZRJFAPSA-N 1 0 459.525 2.930 1 0 JFAFRO COc1ccc(CC[N@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2NC(C)=O)cc1OC ZINC000028008767 563054711 /nfs/dbraw/zinc/05/47/11/563054711.db2.gz CQZCOBTXEGTLGQ-UHFFFAOYSA-N 1 0 465.572 2.587 1 0 JFAFRO O=C1O[C@@H](CO[C@@H]2C[NH2+]CCN2)CN1c1ccc(N2CCN(c3ccccc3Cl)CC2)c(F)c1 ZINC000028351941 563061173 /nfs/dbraw/zinc/06/11/73/563061173.db2.gz XKGXRYUERCGFMQ-WZONZLPQSA-N 1 0 489.979 2.666 1 0 JFAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2cc(OCC[n+]4cccc(C)c4)ccc2nc1-3 ZINC000028367259 563062119 /nfs/dbraw/zinc/06/21/19/563062119.db2.gz MTHLZPWGYIETHM-NDEPHWFRSA-N 1 0 484.532 2.755 1 0 JFAFRO CN1CC[NH+]=C1c1ccc(C(=O)N[C@@H](CC(=O)Nc2ccc(Cl)cn2)C(=O)N2CCCCC2)cc1 ZINC000028381933 563062937 /nfs/dbraw/zinc/06/29/37/563062937.db2.gz RSBONBKIMIAWMX-FQEVSTJZSA-N 1 0 496.999 2.567 1 0 JFAFRO COc1ccc(NS(=O)(=O)c2cccc(I)c2)cc1N1CC[NH2+]CC1 ZINC000028457580 563064273 /nfs/dbraw/zinc/06/42/73/563064273.db2.gz RAVLHYAEBDDJHM-UHFFFAOYSA-N 1 0 473.336 2.510 1 0 JFAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)Cc1cccc(NCC(F)(F)c2ccccn2)[n+]1[O-] ZINC000028521938 563066540 /nfs/dbraw/zinc/06/65/40/563066540.db2.gz GMTNDRQKPSYAEJ-UHFFFAOYSA-N 1 0 461.900 2.890 1 0 JFAFRO Nc1nc(-c2cccc(C(=O)N3CCN(c4cc[nH+]cc4)CC3)c2)cn2nc(-c3ccco3)nc12 ZINC000028526394 563067888 /nfs/dbraw/zinc/06/78/88/563067888.db2.gz ZQQWTWIOPPYFEW-UHFFFAOYSA-N 1 0 466.505 2.991 1 0 JFAFRO Cc1[nH]cnc1C=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C(c1ccccc1)c1ccccc1 ZINC000028563611 563069041 /nfs/dbraw/zinc/06/90/41/563069041.db2.gz MBNKUMIZUGCXRO-RJZIKQFVSA-N 1 0 457.578 2.998 1 0 JFAFRO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1OC)c2=O ZINC000028640169 563072202 /nfs/dbraw/zinc/07/22/02/563072202.db2.gz XPYGUHBVZOVKHZ-HXUWFJFHSA-N 1 0 464.566 2.741 1 0 JFAFRO COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCC[N@@H+]4CCCC[C@@H]4C)ccc3c2=O)cc1 ZINC000028640757 563072286 /nfs/dbraw/zinc/07/22/86/563072286.db2.gz AJWVSAKDQOWOOW-KRWDZBQOSA-N 1 0 450.539 2.682 1 0 JFAFRO CC[NH+]1CCN(CCCCC(=O)N2CCN(CC(=O)Nc3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000028646736 563073429 /nfs/dbraw/zinc/07/34/29/563073429.db2.gz DFZSTNCLMXZSHM-UHFFFAOYSA-N 1 0 483.579 2.596 1 0 JFAFRO O=C(N[C@@H]1C[NH+]2CCC1CC2)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br ZINC000028711955 563076702 /nfs/dbraw/zinc/07/67/02/563076702.db2.gz RVSGAHUZHBKWPL-CYBMUJFWSA-N 1 0 452.740 2.902 1 0 JFAFRO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1 ZINC000028756836 563077764 /nfs/dbraw/zinc/07/77/64/563077764.db2.gz BEAXCSFDOBZBOP-ZVDOUQERSA-N 1 0 462.616 2.850 1 0 JFAFRO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]23)cc1 ZINC000028756839 563077772 /nfs/dbraw/zinc/07/77/72/563077772.db2.gz BEAXCSFDOBZBOP-SBHAEUEKSA-N 1 0 462.616 2.850 1 0 JFAFRO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@@H]23)cc1 ZINC000028756843 563077887 /nfs/dbraw/zinc/07/78/87/563077887.db2.gz BEAXCSFDOBZBOP-SFHLNBCPSA-N 1 0 462.616 2.850 1 0 JFAFRO C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(=O)NCC[NH3+] ZINC000028821513 563080621 /nfs/dbraw/zinc/08/06/21/563080621.db2.gz LDTGCHHJRLKARY-DLBZAZTESA-N 1 0 476.980 2.668 1 0 JFAFRO CCOc1cc(C[NH+]2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC ZINC000028827120 563082888 /nfs/dbraw/zinc/08/28/88/563082888.db2.gz SYNXMLXHBZIEOT-UHFFFAOYSA-N 1 0 460.556 2.959 1 0 in-vitro JFAFRO CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(F)cc2c(C[n+]2ccccc2)c1C3 ZINC000029127211 563095566 /nfs/dbraw/zinc/09/55/66/563095566.db2.gz RQKGOJUVJDRXFV-HHHXNRCGSA-N 1 0 472.496 2.945 1 0 JFAFRO COc1cc(Nc2ncnc3[nH]nc(OCC[NH+]4CCC(O)CC4)c32)ccc1OCc1ccccn1 ZINC000029128864 563096555 /nfs/dbraw/zinc/09/65/55/563096555.db2.gz VMDUWDNQTGHKSN-UHFFFAOYSA-N 1 0 491.552 2.915 1 0 JFAFRO COc1ccc(CNC(=O)COc2ccc(OCC[NH2+]C[C@H](O)COc3ccccc3)cc2)cc1 ZINC000029470277 563104553 /nfs/dbraw/zinc/10/45/53/563104553.db2.gz RYFSOZWYOCHTOU-QFIPXVFZSA-N 1 0 480.561 2.799 1 0 JFAFRO C[N@H+](CCSc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000034334392 563113272 /nfs/dbraw/zinc/11/32/72/563113272.db2.gz HBGFTZBTXOGMFM-UHFFFAOYSA-N 1 0 457.643 2.696 1 0 JFAFRO COc1ccc2nccc(N3CC[C@@H](SCC[NH2+]Cc4cc5c(cn4)OCCO5)C3)c2n1 ZINC000034597994 563113976 /nfs/dbraw/zinc/11/39/76/563113976.db2.gz KAFYRFKTTMOFDZ-QGZVFWFLSA-N 1 0 453.568 2.906 1 0 JFAFRO COc1ccc2c(c1)N(CCN1CCC([NH2+]Cc3cc4c(cn3)OCCO4)CC1)C(=O)CS2 ZINC000034846057 563116784 /nfs/dbraw/zinc/11/67/84/563116784.db2.gz YTJSACWQHCVCST-UHFFFAOYSA-N 1 0 470.595 2.554 1 0 JFAFRO CCN1C(=O)C[C@]2(CCC[N@@H+](C3CCN(C(=O)c4c5ccccc5sc4NC(N)=O)CC3)C2)C1=O ZINC000034946606 563117553 /nfs/dbraw/zinc/11/75/53/563117553.db2.gz IAFFCLRJGRDXQR-VWLOTQADSA-N 1 0 497.621 2.858 1 0 JFAFRO COc1cccc2c1C[C@@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H](O5)C1=O ZINC000036286739 563125455 /nfs/dbraw/zinc/12/54/55/563125455.db2.gz CYGKSTHZZXBEKA-RKROXNPRSA-N 1 0 473.569 2.929 1 0 JFAFRO NS(=O)(=O)c1cccc(CCCOCCCCCCC[NH2+]C[C@H](O)c2ccc(O)c(CO)c2)c1 ZINC000038461806 563134674 /nfs/dbraw/zinc/13/46/74/563134674.db2.gz IYAPTCLOOXJPNX-VWLOTQADSA-N 1 0 494.654 2.755 1 0 JFAFRO COc1cc2c(cc1OC)C[N@H+](CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)[C@H](C)C2 ZINC000038461399 563134676 /nfs/dbraw/zinc/13/46/76/563134676.db2.gz CQSMMVCSCDSVCG-CQSZACIVSA-N 1 0 474.525 2.780 1 0 JFAFRO CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(CCC[NH+]4CCN(c5ccccc5)CC4)C(=O)[C@@H]31)[C@H](C)C2 ZINC000040404656 563139879 /nfs/dbraw/zinc/13/98/79/563139879.db2.gz WYGBIRAMGFCIIV-GUDIYSKTSA-N 1 0 465.594 2.718 1 0 JFAFRO COc1ccccc1N1CC[NH+]([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4O[C@H]3C2=O)CC1 ZINC000040424172 563142734 /nfs/dbraw/zinc/14/27/34/563142734.db2.gz SUPURMMCQVEOPY-NLSFWIRASA-N 1 0 450.539 2.650 1 0 JFAFRO C[N@H+](CCOc1ccc(NS(C)(=O)=O)cc1Cl)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000040801783 563148615 /nfs/dbraw/zinc/14/86/15/563148615.db2.gz KHRMIXLPFXRMHD-UHFFFAOYSA-N 1 0 476.020 2.636 1 0 JFAFRO CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41C[N@@H+]2CC[C@@]3(C)O)C(=O)Nc1cc2c(cc15)OC(C)(C)C=CO2 ZINC000040866370 563151146 /nfs/dbraw/zinc/15/11/46/563151146.db2.gz NERDPEDPLXOGNU-MAWBUHMLSA-N 1 0 493.604 2.796 1 0 JFAFRO [NH3+][C@@H](CC(=O)NC1(c2nc3ccccc3s2)CCS(=O)(=O)CC1)Cc1ccccc1F ZINC000040894758 563153719 /nfs/dbraw/zinc/15/37/19/563153719.db2.gz UZSAMMRVHOZRFG-MRXNPFEDSA-N 1 0 461.584 2.916 1 0 JFAFRO O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc2c(c1)CCC[NH2+]C2 ZINC000043153357 563167932 /nfs/dbraw/zinc/16/79/32/563167932.db2.gz LNODVASRADEVAJ-FQEVSTJZSA-N 1 0 458.971 2.941 1 0 JFAFRO COc1cc(CN2CCN(c3ccnc(N(C)C4CC[NH+](C)CC4)n3)CC2)cc(Cl)c1O ZINC000045192247 563176153 /nfs/dbraw/zinc/17/61/53/563176153.db2.gz PQINVYWSOJLYSO-UHFFFAOYSA-N 1 0 461.010 2.697 1 0 JFAFRO Oc1cncc(-c2nc3c(ncn3C3CC[NH+](Cc4ccc(F)nc4)CC3)c(N3CCOCC3)n2)c1 ZINC000045352018 563191927 /nfs/dbraw/zinc/19/19/27/563191927.db2.gz XRNPOAWCERFOHE-UHFFFAOYSA-N 1 0 490.543 2.802 1 0 JFAFRO COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCC[NH2+]CC3)c3ccccc32)c2ccccc12 ZINC000049036195 563198909 /nfs/dbraw/zinc/19/89/09/563198909.db2.gz VZJXKZSVPZSVOQ-OAQYLSRUSA-N 1 0 465.575 2.963 1 0 JFAFRO COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CC(C[NH3+])C3)c3ccccc32)c2ccccc12 ZINC000049037225 563199163 /nfs/dbraw/zinc/19/91/63/563199163.db2.gz DVVPUVMWZHQFNZ-HXUWFJFHSA-N 1 0 451.548 2.558 1 0 JFAFRO CS(=O)(=O)Nc1cccc(OCC[NH+]2CCC(Oc3ccc4c(c3)NC(=O)CC4)CC2)c1 ZINC000049052484 563200070 /nfs/dbraw/zinc/20/00/70/563200070.db2.gz RJGPBFPTKNFYQH-UHFFFAOYSA-N 1 0 459.568 2.865 1 0 JFAFRO COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@](O)(C[NH3+])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000049771187 563203479 /nfs/dbraw/zinc/20/34/79/563203479.db2.gz ZPXFYPFXAYKHIG-SRJCIEHLSA-N 1 0 451.648 2.866 1 0 JFAFRO CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CC[NH+](CCc3ccc4nonc4c3)CC1)O2 ZINC000049888572 563204660 /nfs/dbraw/zinc/20/46/60/563204660.db2.gz UISIMLLBTGLBND-UHFFFAOYSA-N 1 0 456.524 2.637 1 0 investigational JFAFRO Nc1nc2c(cnn2CCN2CCN(c3c(F)cc(F)cc3F)CC2)c2nc(-c3ccco3)nn21 ZINC000052996728 563204903 /nfs/dbraw/zinc/20/49/03/563204903.db2.gz JUBAYSLJFPEAFH-UHFFFAOYSA-N 1 0 483.458 2.556 1 0 JFAFRO CCC(CC)C[NH+]1CCN(S(=O)(=O)CCCOc2ccc3[nH]c4nc(=O)[nH]c-4cc3c2)CC1 ZINC000053151283 563205090 /nfs/dbraw/zinc/20/50/90/563205090.db2.gz RNLHXGYNSKVGGO-UHFFFAOYSA-N 1 0 475.615 2.557 1 0 JFAFRO CCN1C(=O)[C@H]2[C@@H](c3ccc(C(F)(F)F)cc3)[NH2+][C@]3(CCCN(Cc4cccn4C)C3=O)[C@H]2C1=O ZINC000061921186 563210939 /nfs/dbraw/zinc/21/09/39/563210939.db2.gz CDSBULBPNUEGSO-DBYOASNMSA-N 1 0 488.510 2.871 3 0 JFAFRO CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)[NH2+][C@]3(CCCN(Cc4ccc(OC)cc4)C3=O)[C@H]2C1=O ZINC000061921207 563210984 /nfs/dbraw/zinc/21/09/84/563210984.db2.gz NVAFHLZSEFBVBB-DVAKJLRASA-N 1 0 477.561 2.531 3 0 JFAFRO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004035622 194371662 /nfs/dbraw/zinc/37/16/62/194371662.db2.gz FHIVTPKLSIKCHA-INIZCTEOSA-N 1 0 456.406 2.511 3 0 JFAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(=O)c(NC3CCC3)nc(Cl)c2-c2cccc(N)c2)cc1F ZINC000001549766 562921122 /nfs/dbraw/zinc/92/11/22/562921122.db2.gz ZQXGBCBLFLYMJM-UHFFFAOYSA-N 1 0 497.962 2.850 1 0 JFAFRO CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NC[C@@H]4CC[N@H+](CC(C)C)C4)c3C2=O)CC1 ZINC000006577582 562937744 /nfs/dbraw/zinc/93/77/44/562937744.db2.gz JKIWFSPGYAUEPD-IBGZPJMESA-N 1 0 470.614 2.971 3 0 JFAFRO COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)[C@H]2Cc4ccccc4O2)CCO3)CC1 ZINC000011841121 562957772 /nfs/dbraw/zinc/95/77/72/562957772.db2.gz BXFBFQBXFLYXNH-XMMPIXPASA-N 1 0 450.535 2.796 1 0 JFAFRO CC[N@H+]([C@@H](CC(=O)[O-])C(=O)N1CCCC[C@@H]1CCOC1CCN(C(N)=[NH2+])CC1)C1CCCCC1 ZINC000013473953 562966542 /nfs/dbraw/zinc/96/65/42/562966542.db2.gz DDBOMQARYBPMBP-IRLDBZIGSA-N 1 0 479.666 2.630 1 0 JFAFRO CN(C)c1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)CN2CCC(C[NH3+])CC2)cc1 ZINC000013492161 562969676 /nfs/dbraw/zinc/96/96/76/562969676.db2.gz XNKRVQHYKHYXCS-UHFFFAOYSA-N 1 0 458.566 2.963 1 0 JFAFRO C[NH+](C)CCc1c2cc(CCN3C(=O)NC(C)(C)C3=O)ccc2[nH]c1C(=O)NCc1cccc(N)c1 ZINC000013557197 562973971 /nfs/dbraw/zinc/97/39/71/562973971.db2.gz DJHGDMOIDOLXFA-UHFFFAOYSA-N 1 0 490.608 2.657 1 0 JFAFRO [NH3+]CCCCCNC(=O)CN1CCCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000013588637 562977705 /nfs/dbraw/zinc/97/77/05/562977705.db2.gz FYBXPEOTHOMWQT-HSZRJFAPSA-N 1 0 450.583 2.710 1 0 JFAFRO CCOC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C1CCCCC1 ZINC000013780842 562991999 /nfs/dbraw/zinc/99/19/99/562991999.db2.gz HFQWGEWYWALPSY-SIKLNZKXSA-N 1 0 480.005 2.797 1 0 JFAFRO CC(=[NH2+])N1CC[C@H](Oc2ccc([C@@H](Oc3ccc4c(c3)CN(C(N)=[NH2+])CC4)C(=O)[O-])cc2)C1 ZINC000013782216 562992460 /nfs/dbraw/zinc/99/24/60/562992460.db2.gz HMCODFFVZZHCLM-FCHUYYIVSA-N 1 0 451.527 2.593 1 0 JFAFRO COc1ccc(NS(=O)(=O)c2cccc(I)c2)cc1N1CC[NH+](C)CC1 ZINC000013782731 562992751 /nfs/dbraw/zinc/99/27/51/562992751.db2.gz SCIAZBXOVPXAAS-UHFFFAOYSA-N 1 0 487.363 2.852 1 0 JFAFRO COc1cnc2sc3c([nH]c(=O)n(CC[N@@H+]4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c3=O)c2n1 ZINC000013807915 562995502 /nfs/dbraw/zinc/99/55/02/562995502.db2.gz YUQDZLKVSOMLTN-XJKSGUPXSA-N 1 0 479.562 2.786 1 0 JFAFRO CC(C)C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 ZINC000014948494 563006886 /nfs/dbraw/zinc/00/68/86/563006886.db2.gz FXNFZAGMTFVRMN-NUTKFTJISA-N 1 0 472.970 2.821 1 0 JFAFRO CC[C@H]([NH3+])C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C ZINC000014951847 563007250 /nfs/dbraw/zinc/00/72/50/563007250.db2.gz ZYQRNUJYGVCLAR-VABKMULXSA-N 1 0 464.610 2.761 1 0 JFAFRO C[C@@H]1C(=O)N[C@H](Cc2ccccc2F)CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000014958931 563008161 /nfs/dbraw/zinc/00/81/61/563008161.db2.gz AOXRPNCMWKRTBA-XYPHTWIQSA-N 1 0 451.464 2.851 1 0 JFAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1cc(F)ccc1F)O2 ZINC000014966406 563009323 /nfs/dbraw/zinc/00/93/23/563009323.db2.gz KJGSLJURFWWLOL-RUZDIDTESA-N 1 0 496.518 2.926 1 0 JFAFRO OCC[NH+](CCO)CCCNc1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000021289080 563016667 /nfs/dbraw/zinc/01/66/67/563016667.db2.gz YQPDGPGZDSDTPY-UHFFFAOYSA-N 1 0 461.364 2.620 1 0 JFAFRO [NH2+]=C(c1ccc(CN2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2=O)cc1)N1CCC1 ZINC000026171048 563023300 /nfs/dbraw/zinc/02/33/00/563023300.db2.gz LBSKPDZNSMFDCC-UHFFFAOYSA-N 1 0 485.997 2.885 1 0 JFAFRO NC(=[NH2+])Nc1ccc(CNC(=O)N2CCN(C(=O)NCCc3cccc4ccccc43)CC2)cc1 ZINC000026384358 563026892 /nfs/dbraw/zinc/02/68/92/563026892.db2.gz DTQZMKWPJURSOX-UHFFFAOYSA-N 1 0 473.581 2.925 1 0 JFAFRO CC[C@H](C)[NH2+]CCc1c2c(nc3cc4c(cc31)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000026969748 563038364 /nfs/dbraw/zinc/03/83/64/563038364.db2.gz AXVAJPLOZOOLDJ-PWFNWSNSSA-N 1 0 491.544 2.739 1 0 JFAFRO Cn1c2ncn(CCC[NH+]3CCC(C(C4CC(F)C4)C4CC(F)C4)CC3)c2c(=O)n(C)c1=O ZINC000027317378 563042701 /nfs/dbraw/zinc/04/27/01/563042701.db2.gz FHIPRPCEXKGDKA-UHFFFAOYSA-N 1 0 463.573 2.648 1 0 JFAFRO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CC[NH3+])C2 ZINC000027317943 563042716 /nfs/dbraw/zinc/04/27/16/563042716.db2.gz ACRJFLNATMBKDE-LIXHSBQKSA-N 1 0 473.683 2.956 1 0 JFAFRO CC(C)C[C@H](NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000027426880 563044056 /nfs/dbraw/zinc/04/40/56/563044056.db2.gz BMRADOMTKGXKQT-KMDXXIMOSA-N 1 0 466.626 2.545 1 0 JFAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)[NH3+])C(=O)N[C@H](C)c1ccccc1 ZINC000027427214 563044073 /nfs/dbraw/zinc/04/40/73/563044073.db2.gz QZPAQYPSRXIPQS-WHBJXLRSSA-N 1 0 491.636 2.951 1 0 JFAFRO CCOC(=O)C1=C(COCC[NH2+][C@@H](C)C(N)=O)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000027656901 563049329 /nfs/dbraw/zinc/04/93/29/563049329.db2.gz XUOMKISHGBYLJC-FPPQYSIBSA-N 1 0 479.961 2.611 1 0 JFAFRO CCOC(=O)C1=C(COCC[NH2+][C@H](C)C(N)=O)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000027656905 563049336 /nfs/dbraw/zinc/04/93/36/563049336.db2.gz XUOMKISHGBYLJC-OYWKYGQJSA-N 1 0 479.961 2.611 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC(=O)c3ccccc32)CC1 ZINC000027732728 563050784 /nfs/dbraw/zinc/05/07/84/563050784.db2.gz XPZZXPBMRIRRFR-JOCHJYFZSA-N 1 0 463.578 2.572 1 0 JFAFRO COC(=O)NCc1ccc2c(c1)CC[C@@H](C(=O)N(C)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1)O2 ZINC000028529931 563068494 /nfs/dbraw/zinc/06/84/94/563068494.db2.gz PNDTYSVYFUUGGI-ZDXQCDESSA-N 1 0 467.566 2.503 1 0 JFAFRO CC[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(F)cc1)c2=O ZINC000028639894 563072037 /nfs/dbraw/zinc/07/20/37/563072037.db2.gz SGQUHSDPVZWISJ-FQEVSTJZSA-N 1 0 452.530 2.872 1 0 JFAFRO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028640981 563072290 /nfs/dbraw/zinc/07/22/90/563072290.db2.gz PIAFGUKCAQUVQS-KRWDZBQOSA-N 1 0 452.530 2.872 1 0 JFAFRO Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc(C[NH3+])cc2)c1 ZINC000028709917 563076016 /nfs/dbraw/zinc/07/60/16/563076016.db2.gz MMGDHPDFKPQSQJ-UHFFFAOYSA-N 1 0 466.973 2.885 1 0 JFAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(n3)NC(=O)CO5)C4)c2c1 ZINC000028817446 563079698 /nfs/dbraw/zinc/07/96/98/563079698.db2.gz OIGYEYCIJHXZFJ-INIZCTEOSA-N 1 0 456.506 2.802 1 0 JFAFRO COc1cc(C[N@@H+]2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)ccc1O ZINC000029125899 563095012 /nfs/dbraw/zinc/09/50/12/563095012.db2.gz MLYWTGAAWAAAKB-QGZVFWFLSA-N 1 0 451.445 2.540 1 0 JFAFRO COC(=O)c1ccc2c(c1)nc(N)n2CCC[NH+](C)CCCn1c(N)nc2cc(C(=O)OC)ccc21 ZINC000029405783 563102837 /nfs/dbraw/zinc/10/28/37/563102837.db2.gz QWGFXZRDVYJNLQ-UHFFFAOYSA-N 1 0 493.568 2.536 1 0 JFAFRO O=C(COc1ccc(OCC[NH2+]C[C@@H](O)COc2ccccc2)cc1)NCc1ccccc1 ZINC000029475333 563104831 /nfs/dbraw/zinc/10/48/31/563104831.db2.gz JVERRHQZUJMNTA-JOCHJYFZSA-N 1 0 450.535 2.790 1 0 JFAFRO COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(C3CC[NH+](C)CC3)CC2)c(C)c1 ZINC000034587790 563113906 /nfs/dbraw/zinc/11/39/06/563113906.db2.gz UIAJWJKEMBCSHS-UHFFFAOYSA-N 1 0 495.686 2.530 1 0 JFAFRO CCN(CC)c1nc2c(c(-c3cc(F)ccc3Br)c1C[NH3+])c(=O)n(C)c(=O)n2C ZINC000034643244 563114319 /nfs/dbraw/zinc/11/43/19/563114319.db2.gz KWUIPYRTIGQIQH-UHFFFAOYSA-N 1 0 464.339 2.506 1 0 JFAFRO NC(=O)c1cccc(N2CC[NH+](CCCCNC(=O)c3ccc(Br)cc3)CC2)c1 ZINC000034985694 563117909 /nfs/dbraw/zinc/11/79/09/563117909.db2.gz QKYUJBOBNZCFTI-UHFFFAOYSA-N 1 0 459.388 2.880 1 0 JFAFRO C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C[NH3+])CC[C@]43O)C2)C[C@@H](O)[C@@H]1O ZINC000036107880 563122404 /nfs/dbraw/zinc/12/24/04/563122404.db2.gz KGKCYVKDIMEFFP-DLVDBOQHSA-N 1 0 451.648 2.961 1 0 JFAFRO COC(=O)[C@@]12CCC[N@@H+]1[C@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000036386508 563128804 /nfs/dbraw/zinc/12/88/04/563128804.db2.gz SZRRSTOJNGWWTG-HULNYRCFSA-N 1 0 452.482 2.795 3 0 JFAFRO CCC[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NCC)cc(N2CCCC2=O)c1 ZINC000038562911 563135040 /nfs/dbraw/zinc/13/50/40/563135040.db2.gz STLGSNSLJMJTHK-BJKOFHAPSA-N 1 0 452.599 2.947 1 0 JFAFRO CC(C)(C)OC(=O)N1CCC(C[NH2+]C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000040393088 563138311 /nfs/dbraw/zinc/13/83/11/563138311.db2.gz CGRNHVHFGYXXFJ-QFIPXVFZSA-N 1 0 451.518 2.681 1 0 JFAFRO O=S(=O)(NCc1cccc(-c2cccc(CN3CC[NH2+]CC3)c2)c1)c1ccc2c(c1)OCO2 ZINC000040424461 563142797 /nfs/dbraw/zinc/14/27/97/563142797.db2.gz DABOCKHWKVKIBT-UHFFFAOYSA-N 1 0 465.575 2.966 1 0 JFAFRO CCSC[C@@H]([NH3+])c1ccc([C@H]2C[C@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[NH2+]2)cc1 ZINC000040505554 563144904 /nfs/dbraw/zinc/14/49/04/563144904.db2.gz FRPLKUGSZXAVQZ-VBYHGFAZSA-N 1 0 491.679 2.729 1 0 JFAFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+]C[C@H](C)N3)[C@H]2SC1 ZINC000040620069 563147031 /nfs/dbraw/zinc/14/70/31/563147031.db2.gz IVWIATXPIWZGBK-XKDCRVNJSA-N 1 0 462.575 2.814 1 0 JFAFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+]C[C@H](C)N3)[C@@H]2SC1 ZINC000040620078 563147045 /nfs/dbraw/zinc/14/70/45/563147045.db2.gz IVWIATXPIWZGBK-QUZZAMIASA-N 1 0 462.575 2.814 1 0 JFAFRO C[N@H+](CCCCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000040639244 563147155 /nfs/dbraw/zinc/14/71/55/563147155.db2.gz MRYJYNVGZCHQRC-UHFFFAOYSA-N 1 0 469.629 2.763 1 0 JFAFRO CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC([NH3+])CC1)c1ccccc1 ZINC000040881296 563153015 /nfs/dbraw/zinc/15/30/15/563153015.db2.gz YEPWQZBMBWHSNX-NLDTVIPQSA-N 1 0 458.603 2.877 1 0 JFAFRO CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(N)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000040940197 563158887 /nfs/dbraw/zinc/15/88/87/563158887.db2.gz BDZHHWFINPYLCY-RKFFDCEFSA-N 1 0 475.589 2.966 1 0 JFAFRO CSc1ccc(CN[C@@H]2CC[NH2+]C[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000040953686 563160309 /nfs/dbraw/zinc/16/03/09/563160309.db2.gz SAQHQBAGPCZQKM-UXHICEINSA-N 1 0 480.556 2.794 1 0 JFAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)[C@H]3[C@@H](c4ccccc4N3C)N(C)C2=O)CC1 ZINC000040980315 563162428 /nfs/dbraw/zinc/16/24/28/563162428.db2.gz GHEQXBUDBXAXFF-DNQXCXABSA-N 1 0 463.582 2.661 1 0 JFAFRO O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1F)CC[NH2+]C2 ZINC000043132740 563167805 /nfs/dbraw/zinc/16/78/05/563167805.db2.gz AIMHRGMRAPMSTL-VSGCLNPGSA-N 1 0 455.964 2.882 1 0 JFAFRO O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC([NH+]2CCCC2)CC1 ZINC000049071629 563201372 /nfs/dbraw/zinc/20/13/72/563201372.db2.gz GQJSTPCFKFQKRE-OAQYLSRUSA-N 1 0 450.988 2.715 1 0 JFAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](C[NH2+]C(C)C)NC(=O)c1ccc(OC)c(OCCCOC)c1 ZINC000056836692 563206156 /nfs/dbraw/zinc/20/61/56/563206156.db2.gz UZGIBNFOFCCMRH-HJNYFJLDSA-N 1 0 495.661 2.510 1 0 JFAFRO CNC(=O)c1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000058581559 563207733 /nfs/dbraw/zinc/20/77/33/563207733.db2.gz JJDRNYKHCUPAGX-XMMPIXPASA-N 1 0 459.598 2.731 1 0 JFAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(F)cc1)N(C)[C@H]2c1ccc(F)cc1 ZINC000058655404 563208608 /nfs/dbraw/zinc/20/86/08/563208608.db2.gz ZEWPCTBEIMKDSX-OTLGMJNYSA-N 1 0 472.488 2.526 1 0 JFAFRO C[NH2+][C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C ZINC000059064099 563208747 /nfs/dbraw/zinc/20/87/47/563208747.db2.gz SOWOWEPRDWOROA-WTIAFYNJSA-N 1 0 464.610 2.632 1 0 JFAFRO CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)[NH2+][C@]3(CCCN(Cc4ccc(OC)cc4)C3=O)[C@H]2C1=O ZINC000061921230 563210974 /nfs/dbraw/zinc/21/09/74/563210974.db2.gz MJMVVKLZYYSPRU-DVAKJLRASA-N 1 0 461.562 2.830 3 0 JFAFRO CC(C)=CCN1C([C@H]2CC[C@H]3[NH2+]CC[C@H]32)=N[C@@H]2[C@H]1C(=O)N(CC(=O)c1ccccc1)C(=O)N2C ZINC000169369750 581093268 /nfs/dbraw/zinc/09/32/68/581093268.db2.gz IGPMAWDBGXRVEJ-KKYITRMCSA-N 1 0 463.582 2.526 1 0 JFAFRO COc1ccc2ccc(S(=O)(=O)N(C)[C@@H]3CCN(Cc4csc(C(N)=[NH2+])c4)C3=O)cc2c1 ZINC000001902820 581100166 /nfs/dbraw/zinc/10/01/66/581100166.db2.gz YQYYTNCSSDRJHZ-LJQANCHMSA-N 1 0 472.592 2.616 1 0 in-vivo JFAFRO CCCCC[C@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(=O)[C@H](C[NH2+]C)NC)OC(C)=O ZINC000085596849 291482781 /nfs/dbraw/zinc/48/27/81/291482781.db2.gz JZKGQKLOPSSBRB-HKBOAZHASA-N 1 0 452.592 2.955 1 0 biogenic,in-vitro JFAFRO COc1ccc(-c2noc(CN3CCC(C(=O)NCCC[NH+]4CCCC4)CC3)n2)cc1OC ZINC000020940417 195255145 /nfs/dbraw/zinc/25/51/45/195255145.db2.gz HUVZFABZMXIZJE-UHFFFAOYSA-N 1 0 457.575 2.568 1 0 JFAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 ZINC000012466149 521637585 /nfs/dbraw/zinc/63/75/85/521637585.db2.gz QVSKVHWIRBPLKY-MQNAVGNWSA-N 1 0 452.555 2.610 3 0 JFAFRO O=C1CC2(CCCC2)[C@H](O)C(=O)N1CCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000003798527 562928417 /nfs/dbraw/zinc/92/84/17/562928417.db2.gz JFLFNSMJIVQGSO-OAQYLSRUSA-N 1 0 456.612 2.879 1 0 JFAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])CC(C)(C)CC(=O)N1C[C@H](C(=O)OC)Cc2ccccc21 ZINC000003824774 562929415 /nfs/dbraw/zinc/92/94/15/562929415.db2.gz VROPGBJWKDHPPG-WQJYWUQFSA-N 1 0 489.657 2.802 1 0 in-vitro JFAFRO COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4csc(C(N)=[NH2+])c4)C3=O)cc2c1 ZINC000003985463 562931547 /nfs/dbraw/zinc/93/15/47/562931547.db2.gz YQYYTNCSSDRJHZ-IBGZPJMESA-N 1 0 472.592 2.616 1 0 in-vivo JFAFRO COc1ccc(-n2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CC[NH2+]CC4)nc32)cc1 ZINC000004238500 562932876 /nfs/dbraw/zinc/93/28/76/562932876.db2.gz FKMZOKSEMHZISC-UHFFFAOYSA-N 1 0 450.449 2.539 1 0 JFAFRO CCCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000013526958 562971597 /nfs/dbraw/zinc/97/15/97/562971597.db2.gz HUZSASNZHWWBHE-UHFFFAOYSA-N 1 0 452.946 2.986 1 0 JFAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)nc1 ZINC000013526897 562971629 /nfs/dbraw/zinc/97/16/29/562971629.db2.gz UNUSXZHGXZCIRO-UHFFFAOYSA-N 1 0 481.560 2.560 1 0 JFAFRO Nc1nc(N2CC[N@@H+]3C[C@H](COc4ccc5ccccc5n4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585838 562976442 /nfs/dbraw/zinc/97/64/42/562976442.db2.gz KZEPGKSOBQLTNB-MJGOQNOKSA-N 1 0 497.563 2.889 1 0 JFAFRO O=C(CN1CCCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O)NCC1CC[NH2+]CC1 ZINC000013588643 562977698 /nfs/dbraw/zinc/97/76/98/562977698.db2.gz CIPCLAWYPAQMQV-XMMPIXPASA-N 1 0 462.594 2.580 1 0 JFAFRO CN1C(=O)N(C)C(=O)C2(CC=C3[C@H](CCC4=Cc5c(cnn5-c5cc[nH+]cc5)C[C@@]43C)O2)C1=O ZINC000013651629 562981685 /nfs/dbraw/zinc/98/16/85/562981685.db2.gz WCNXIMCPTLJZAD-RDPSFJRHSA-N 1 0 459.506 2.511 1 0 JFAFRO COc1ccc2onc(N3CC[NH+](CCCCNC(=O)c4ccc5nonc5c4)CC3)c2c1 ZINC000013679097 562983935 /nfs/dbraw/zinc/98/39/35/562983935.db2.gz CWNXARPODKGZCQ-UHFFFAOYSA-N 1 0 450.499 2.705 1 0 JFAFRO CCS(=O)(=O)Nc1cccc(N2CC[NH+](CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1 ZINC000013703811 562984574 /nfs/dbraw/zinc/98/45/74/562984574.db2.gz XDOVWNOHIYMNIA-UHFFFAOYSA-N 1 0 494.683 2.637 1 0 JFAFRO COc1cccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(N)=[NH2+])c4)C3=O)cc2)c1 ZINC000013800260 562993865 /nfs/dbraw/zinc/99/38/65/562993865.db2.gz SDNGWSCTWDAUBE-QHCPKHFHSA-N 1 0 478.574 2.726 1 0 JFAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(Cc4ccccc4)cc3)C2=O)c1 ZINC000013800266 562993899 /nfs/dbraw/zinc/99/38/99/562993899.db2.gz BENNFWFIHBQCIH-QHCPKHFHSA-N 1 0 462.575 2.641 1 0 JFAFRO CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1 ZINC000014948491 563006883 /nfs/dbraw/zinc/00/68/83/563006883.db2.gz AMJXVSDUENPVDD-NUTKFTJISA-N 1 0 470.954 2.575 1 0 JFAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1cc(F)ccc1F)O2 ZINC000014966402 563009315 /nfs/dbraw/zinc/00/93/15/563009315.db2.gz KJGSLJURFWWLOL-VWLOTQADSA-N 1 0 496.518 2.926 1 0 JFAFRO O=C(CCn1c(=O)c2cccn2c2cccnc21)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020512751 563016267 /nfs/dbraw/zinc/01/62/67/563016267.db2.gz WXQVCTDMIYGHTC-UHFFFAOYSA-N 1 0 476.556 2.507 3 0 JFAFRO CN(C(=O)c1cc(-c2ccc3c(c2)OCO3)c[nH]c1=O)c1ccc(CN2CC[NH+](C)CC2)cc1 ZINC000022935303 563018883 /nfs/dbraw/zinc/01/88/83/563018883.db2.gz CIODCVKOSCDFBC-UHFFFAOYSA-N 1 0 460.534 2.795 1 0 JFAFRO Cn1cc(-c2ccc3c(c2)OCO3)cc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)cc2)c1=O ZINC000022935323 563018946 /nfs/dbraw/zinc/01/89/46/563018946.db2.gz PPPDWCALQMZQPR-UHFFFAOYSA-N 1 0 460.534 2.781 1 0 JFAFRO CCOC(=O)c1c[nH]c(-c2ccc(OC[C@@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)n1 ZINC000026019926 563021955 /nfs/dbraw/zinc/02/19/55/563021955.db2.gz CYHRVHJKPSJOGI-IBGZPJMESA-N 1 0 469.538 2.843 1 0 JFAFRO [NH3+]Cc1cccc([C@H]2CN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3F)C[C@H]2C[NH3+])c1 ZINC000027331947 563043286 /nfs/dbraw/zinc/04/32/86/563043286.db2.gz BRXAJPBWAABESZ-CRAIPNDOSA-N 1 0 468.504 2.950 1 0 JFAFRO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCn2nnc(-c3ccccc3)n2)CC1 ZINC000027985648 563053714 /nfs/dbraw/zinc/05/37/14/563053714.db2.gz MBYRARLRIRZOJZ-UHFFFAOYSA-N 1 0 462.554 2.791 1 0 JFAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc(F)cc1)N(C)[C@@H]2c1ccc(F)cc1 ZINC000028105810 563056218 /nfs/dbraw/zinc/05/62/18/563056218.db2.gz ZEWPCTBEIMKDSX-OUYJLQGDSA-N 1 0 472.488 2.526 1 0 JFAFRO C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OC4CC[NH+](C)CC4)cn1c32 ZINC000028464509 563064828 /nfs/dbraw/zinc/06/48/28/563064828.db2.gz ARYVWAUDWVPWDE-HNNXBMFYSA-N 1 0 457.546 2.860 1 0 JFAFRO C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OCC[NH+]4CCCC4)cn1c32 ZINC000028470723 563065368 /nfs/dbraw/zinc/06/53/68/563065368.db2.gz OYORAZNUHPMAPC-INIZCTEOSA-N 1 0 457.546 2.862 1 0 JFAFRO CS(=O)(=O)c1cccc(-c2cc(N3C[C@H]([NH3+])[C@@H](c4cc(F)c(F)cc4F)CC3=O)ncn2)c1 ZINC000028636961 563071854 /nfs/dbraw/zinc/07/18/54/563071854.db2.gz QIEGWZCSDXFINY-BEFAXECRSA-N 1 0 476.480 2.812 1 0 JFAFRO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1F)c2=O ZINC000028640761 563072314 /nfs/dbraw/zinc/07/23/14/563072314.db2.gz GEASLMZITZOMJQ-QGZVFWFLSA-N 1 0 452.530 2.872 1 0 JFAFRO COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCC[N@@H+]4CCCC[C@@H]4C)ccc3c2=O)cc1 ZINC000028641505 563072472 /nfs/dbraw/zinc/07/24/72/563072472.db2.gz UEBVZMGFLATZNS-SFHVURJKSA-N 1 0 464.566 2.741 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(C[C@@H](C(N)=O)c3ccccc32)CC1 ZINC000028705995 563075433 /nfs/dbraw/zinc/07/54/33/563075433.db2.gz OBBNUYJPDLWHID-ISKFKSNPSA-N 1 0 490.648 2.764 1 0 JFAFRO NC(=[NH2+])c1ccc(C(=O)NCCn2c(=O)c(NC3CCC3)nc(Cl)c2-c2cccc(N)c2)cc1 ZINC000028709902 563076035 /nfs/dbraw/zinc/07/60/35/563076035.db2.gz VTUJEKULEDMDSE-UHFFFAOYSA-N 1 0 479.972 2.824 1 0 JFAFRO O[C@@H]1C[NH2+]CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1 ZINC000028817182 563079778 /nfs/dbraw/zinc/07/97/78/563079778.db2.gz JIGUCXPMOHEAMU-HSZRJFAPSA-N 1 0 486.555 2.776 1 0 JFAFRO O=C(N[C@H]1CC(=O)N(CCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCC1 ZINC000028819938 563080541 /nfs/dbraw/zinc/08/05/41/563080541.db2.gz DIGSPDFIECXXEM-NRFANRHFSA-N 1 0 461.006 2.676 1 0 JFAFRO O=C(N[C@@H](C(=O)N1CCC(CN2CC[NH2+]CC2)CC1)c1ccccc1)c1ccc2cc[nH]c2c1 ZINC000028957279 563088443 /nfs/dbraw/zinc/08/84/43/563088443.db2.gz LJBBNLXWLMEXNJ-RUZDIDTESA-N 1 0 459.594 2.783 1 0 JFAFRO CN(C)c1cccc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)c1 ZINC000029132700 563097457 /nfs/dbraw/zinc/09/74/57/563097457.db2.gz RMQSHJZEEHRRBV-TWECRCJOSA-N 1 0 489.616 2.821 1 0 JFAFRO OCC[NH+](CCO)CCCNc1c(Br)cccc1Nc1ncnc2ccncc21 ZINC000029133425 563097544 /nfs/dbraw/zinc/09/75/44/563097544.db2.gz BQICCMIEJPWOLO-UHFFFAOYSA-N 1 0 461.364 2.620 1 0 JFAFRO COc1ccc(CC[N@H+](C)CCCN2CCc3cc4c(cc3CC2=O)OCCO4)cc1OC ZINC000029253015 563099680 /nfs/dbraw/zinc/09/96/80/563099680.db2.gz UKMYQPJANNEIAD-UHFFFAOYSA-N 1 0 454.567 2.967 1 0 JFAFRO CC(C)(C)c1ccc(-c2cn3cccc(N4CC[NH+](Cc5c[nH]c(=O)[nH]c5=O)CC4)c3n2)cc1 ZINC000034602351 563113964 /nfs/dbraw/zinc/11/39/64/563113964.db2.gz XURGKEWTAREMQZ-UHFFFAOYSA-N 1 0 458.566 2.998 1 0 JFAFRO C[C@@H]1CN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)C[C@H](C)[NH2+]1 ZINC000034643547 563114442 /nfs/dbraw/zinc/11/44/42/563114442.db2.gz BYRALQFDBBZCBZ-NXMSCROESA-N 1 0 478.572 2.746 1 0 JFAFRO O=C1c2ccccc2C(=O)N1[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5 ZINC000035873905 563121049 /nfs/dbraw/zinc/12/10/49/563121049.db2.gz DHAITNWJDOSRBU-VONKLZRQSA-N 1 0 472.541 2.621 1 0 in-man JFAFRO C[NH+]1CCN(c2nc3sc4c(ncnc4NCCN4CCOCC4)c3c3c2COC(C)(C)C3)CC1 ZINC000035936623 563121424 /nfs/dbraw/zinc/12/14/24/563121424.db2.gz NOQMQFMWJGFBMW-UHFFFAOYSA-N 1 0 497.669 2.587 1 0 JFAFRO COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NCC[NH3+])c4)c3n2)cc(OC)c1OC ZINC000036348657 563126423 /nfs/dbraw/zinc/12/64/23/563126423.db2.gz DKHXFZWNHGQEMV-UHFFFAOYSA-N 1 0 476.537 2.807 1 0 JFAFRO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(C(=O)OC)CCC[N@H+]1[C@@H]2c1ccc(-c2ccc3c(c2)OCO3)cc1 ZINC000036386462 563128702 /nfs/dbraw/zinc/12/87/02/563128702.db2.gz QTFAWGFCDAQFQU-BILGYAHESA-N 1 0 462.502 2.766 3 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(C[C@@H](O)c3ccccc3O2)C1 ZINC000038157276 563132766 /nfs/dbraw/zinc/13/27/66/563132766.db2.gz VUJQUKGTKIHKSW-MRJKTFCFSA-N 1 0 490.604 2.810 1 0 JFAFRO COc1ccc(N2N=C(S(C)(=O)=O)[C@@H]3CCN(c4ccc(C5(C[NH+](C)C)CC5)cc4)C(=O)[C@H]32)cc1 ZINC000040392953 563138152 /nfs/dbraw/zinc/13/81/52/563138152.db2.gz JCWCHQSJMSXHAQ-PKTZIBPZSA-N 1 0 496.633 2.888 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(Cc3ccccc3[C@H]2O)C1 ZINC000040465597 563144176 /nfs/dbraw/zinc/14/41/76/563144176.db2.gz WNXHVIVAWAFYPD-GKAFBRTNSA-N 1 0 474.605 2.831 1 0 JFAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)c1cccc2ccccc21)C(C)(C)C ZINC000040863603 563150600 /nfs/dbraw/zinc/15/06/00/563150600.db2.gz FPXSXLPIQWNRHT-LQBOVUBWSA-N 1 0 452.599 2.699 1 0 JFAFRO COc1cc2nc(N3CCC([N@@H+]4CCC[C@@H](CO)C4)CC3)nc(NC3CCOCC3)c2cc1OC ZINC000040973506 563161483 /nfs/dbraw/zinc/16/14/83/563161483.db2.gz SQADKUHVMRALTB-GOSISDBHSA-N 1 0 485.629 2.911 1 0 JFAFRO COc1ccccc1N1CC[NH+]([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4N(C)[C@@H]3C2=O)CC1 ZINC000040974247 563161662 /nfs/dbraw/zinc/16/16/62/563161662.db2.gz FDMDECVFGKSBKB-QFWMQHCXSA-N 1 0 463.582 2.707 1 0 JFAFRO O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCC[NH+]2CCOCC2)c2ccccc12 ZINC000043012456 563164153 /nfs/dbraw/zinc/16/41/53/563164153.db2.gz VFGRWUHPZBGVGC-UHFFFAOYSA-N 1 0 455.518 2.738 1 0 JFAFRO O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1 ZINC000043154345 563168032 /nfs/dbraw/zinc/16/80/32/563168032.db2.gz AUXHQPYDIVPJQT-QGZVFWFLSA-N 1 0 450.514 2.658 1 0 JFAFRO CN(c1ccccc1)S(=O)(=O)CCNc1nc(N2CC[NH+](C)CC2)nc2ccc(Cl)cc21 ZINC000043206534 563168764 /nfs/dbraw/zinc/16/87/64/563168764.db2.gz KVIRNGUKXLWHPN-UHFFFAOYSA-N 1 0 475.018 2.913 1 0 JFAFRO CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2Cn2nc(N3CC[NH2+]CC3)ccc2=O)cc1 ZINC000045322738 563188580 /nfs/dbraw/zinc/18/85/80/563188580.db2.gz VTUJPGOJEPHAIW-UHFFFAOYSA-N 1 0 481.622 2.800 1 0 JFAFRO C[C@H]1CCCCN1S(=O)(=O)CCNc1nc(N2CC[NH+](C)CC2)nc2ccc(Cl)cc21 ZINC000045339217 563190987 /nfs/dbraw/zinc/19/09/87/563190987.db2.gz BCYXGFUHEVHSPR-INIZCTEOSA-N 1 0 467.039 2.651 1 0 JFAFRO Cn1nc(N2CCN(C(=O)CC[N@H+](C)CCC3c4ccccc4-c4ccccc43)CC2)ccc1=O ZINC000045506054 563196371 /nfs/dbraw/zinc/19/63/71/563196371.db2.gz NXVWOGCUOIJZRU-UHFFFAOYSA-N 1 0 471.605 2.953 1 0 JFAFRO C[NH+]1CCN(c2ccc(Nc3ncc4c(n3)n(C3CCCCC3)cc(C(N)=O)c4=O)cc2)CC1 ZINC000053059215 563204980 /nfs/dbraw/zinc/20/49/80/563204980.db2.gz MFLKWQNWTMHISF-UHFFFAOYSA-N 1 0 461.570 2.891 1 0 JFAFRO CC(C)(C)Nc1ncccc1C(=O)NCCN1CCC[N@H+](C[C@H]2COc3ccccc3O2)CC1 ZINC000058539434 563207062 /nfs/dbraw/zinc/20/70/62/563207062.db2.gz IPSCUIDJZTXJJO-FQEVSTJZSA-N 1 0 467.614 2.870 1 0 JFAFRO c1ncn(-c2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)cc2)n1 ZINC000058575644 563207641 /nfs/dbraw/zinc/20/76/41/563207641.db2.gz IFFHPDKLLFCYAG-RUZDIDTESA-N 1 0 469.597 2.952 1 0 JFAFRO CC(C)CC[N@@H+]1CCN(c2ccnc(-n3ccnc3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000058669328 563208675 /nfs/dbraw/zinc/20/86/75/563208675.db2.gz SRHJPUAVXACAOL-NRFANRHFSA-N 1 0 491.596 2.634 1 0 JFAFRO COc1cc2[nH]c(=O)n(CCCCCC(=O)NCCC[NH+]3CCC(C)CC3)c(=O)c2cc1OC ZINC000004003714 194368644 /nfs/dbraw/zinc/36/86/44/194368644.db2.gz OOBNMRFHQBFNDO-UHFFFAOYSA-N 1 0 474.602 2.506 3 0 JFAFRO CCCCC[C@H](C[C@@H](OC(=O)CNC)[C@]1(Cc2ccc(O)c(OC)c2)CC[NH2+][C@H](O)C1)OC(C)=O ZINC000085596816 560063324 /nfs/dbraw/zinc/06/33/24/560063324.db2.gz IKFUOZSVYVEVNJ-DWVBLMAMSA-N 1 0 494.629 2.665 1 0 biogenic,in-vitro JFAFRO C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(C[NH2+][C@@]3(C)CCN[C@@H](N)C3)CC(=O)[O-])CC[N@H+]12 ZINC000085487942 560075979 /nfs/dbraw/zinc/07/59/79/560075979.db2.gz FPGBUBYLTBVBOM-ZMEKTPQZSA-N 1 0 496.737 2.563 1 0 biogenic,in-vitro JFAFRO COc1ccc2nccc([C@@H](O)CN3CC[C@H]([NH2+]Cc4cnc5snnc5c4)[C@H](F)C3)c2c1 ZINC000003817080 562928997 /nfs/dbraw/zinc/92/89/97/562928997.db2.gz QBGDAPRNYOMPRF-CBQOVEMMSA-N 1 0 468.558 2.879 1 0 JFAFRO CC(=[NH2+])N1CCC(Oc2ccc([C@H](Oc3ccc4c(c3)CN(C(N)=[NH2+])CC4)C(=O)[O-])cc2)CC1 ZINC000003916076 562929816 /nfs/dbraw/zinc/92/98/16/562929816.db2.gz HDBKVGRWBKUKBB-QHCPKHFHSA-N 1 0 465.554 2.983 1 0 JFAFRO Cn1cc(-c2nc3cnc(N4CC[NH2+]CC4)nc3n(Cc3ccc(F)cc3)c2=O)c2ccccc21 ZINC000004238788 562932986 /nfs/dbraw/zinc/93/29/86/562932986.db2.gz ZDBOBSHBHACDMW-UHFFFAOYSA-N 1 0 469.524 2.942 1 0 JFAFRO C[C@H](Cc1cccc(CC(=O)NC2Cc3ccccc3C2)c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 ZINC000006718000 562938176 /nfs/dbraw/zinc/93/81/76/562938176.db2.gz FNEGAPIEQCNGCS-GDJIYFAZSA-N 1 0 474.601 2.965 1 0 JFAFRO CC[n+]1ccccc1CN(C(C)=O)C(=O)OCCOCCOC(=O)NCCCc1ccccc1 ZINC000013446983 562964342 /nfs/dbraw/zinc/96/43/42/562964342.db2.gz BQFWECUTXCRNIS-UHFFFAOYSA-O 1 0 472.562 2.855 1 0 JFAFRO O=c1[nH]cc(C(F)(F)F)c(=O)n1CCC[NH+]1CCN(c2ccccc2OCC(F)(F)F)CC1 ZINC000013490005 562969100 /nfs/dbraw/zinc/96/91/00/562969100.db2.gz CZJQYRRCGRRBAS-UHFFFAOYSA-N 1 0 480.409 2.709 1 0 JFAFRO CCN(C(=O)C1=CCC[C@H]1C(=O)NCc1ccc(C(N)=[NH2+])cc1)c1cc(OC)cc(OC)c1 ZINC000013493918 562970413 /nfs/dbraw/zinc/97/04/13/562970413.db2.gz ZYNLHKRATRATAC-OAQYLSRUSA-N 1 0 450.539 2.994 1 0 JFAFRO CCN(C(=O)C1=CCC[C@@H]1C(=O)NCc1ccc(C(N)=[NH2+])cc1)c1cc(OC)ccc1OC ZINC000013493930 562970415 /nfs/dbraw/zinc/97/04/15/562970415.db2.gz XNMYWAOSBOAAQB-IBGZPJMESA-N 1 0 450.539 2.994 1 0 JFAFRO COc1ccccc1N1CCN(Cc2nc3c(cccc3C(=O)N[C@H]3C[NH+]4CCC3CC4)[nH]2)CC1 ZINC000013539204 562972985 /nfs/dbraw/zinc/97/29/85/562972985.db2.gz GYNQDPKLUSCYBD-QFIPXVFZSA-N 1 0 474.609 2.718 1 0 JFAFRO COc1ccccc1N1CCN(Cc2nc3c(cccc3C(=O)N[C@@H]3C[NH+]4CCC3CC4)[nH]2)CC1 ZINC000013539201 562973008 /nfs/dbraw/zinc/97/30/08/562973008.db2.gz GYNQDPKLUSCYBD-JOCHJYFZSA-N 1 0 474.609 2.718 1 0 JFAFRO C/C=C(\C)C(=O)NCCN1C2=[NH+]C[C@H](Cc3ccc(O)cc3)N2C[C@@H]1Cc1ccc(OC)cc1 ZINC000013545677 562973140 /nfs/dbraw/zinc/97/31/40/562973140.db2.gz VXHUMLIJAQHWIX-IBOJYLNMSA-N 1 0 462.594 2.993 3 0 JFAFRO O=C(c1cc2c([nH]1)CC[NH2+]C2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000013584063 562976111 /nfs/dbraw/zinc/97/61/11/562976111.db2.gz JIPAZWNQCQAUPS-UHFFFAOYSA-N 1 0 458.971 2.614 1 0 JFAFRO CC(=O)Nc1cccc(C[C@@H]2NC(=O)N(CCc3ccc4[nH]cc(CC[NH+](C)C)c4c3)C2=O)c1 ZINC000013603543 562978564 /nfs/dbraw/zinc/97/85/64/562978564.db2.gz BDHLPQSDHKSHBU-DEOSSOPVSA-N 1 0 461.566 2.936 1 0 JFAFRO CCOC(=O)c1cc2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n(C2CCCC2)c1=O ZINC000013641626 562980265 /nfs/dbraw/zinc/98/02/65/562980265.db2.gz RBQSFMVORXJXTL-UHFFFAOYSA-N 1 0 463.542 2.632 1 0 JFAFRO O=C1CC2(CC[C@H](O)C2)CC(=O)N1CCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013650159 562981105 /nfs/dbraw/zinc/98/11/05/562981105.db2.gz OXWHAAOUFXSEQT-SFHVURJKSA-N 1 0 456.612 2.879 1 0 JFAFRO COC(=O)c1cc2c(ccc3c2O[C@H](C[NH+]2CCC4(CC2)C(=O)NCN4c2ccccc2)CO3)[nH]1 ZINC000013726388 562984909 /nfs/dbraw/zinc/98/49/09/562984909.db2.gz HSOIWCPMXCWYHB-GOSISDBHSA-N 1 0 476.533 2.523 1 0 JFAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccnc1 ZINC000013750102 562988463 /nfs/dbraw/zinc/98/84/63/562988463.db2.gz QVSKVHWIRBPLKY-VSDWSMLSSA-N 1 0 452.555 2.610 3 0 JFAFRO C[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(N)=[NH2+])c2)=NO1 ZINC000013799339 562993648 /nfs/dbraw/zinc/99/36/48/562993648.db2.gz WTULADZJJBGGRF-XMMPIXPASA-N 1 0 477.546 2.807 1 0 JFAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(Cl)cc4c3)C2=O)c1 ZINC000013800243 562993847 /nfs/dbraw/zinc/99/38/47/562993847.db2.gz HPFDKVVIHIMWJC-FQEVSTJZSA-N 1 0 456.955 2.857 1 0 JFAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(F)c1)N(C)[C@@H]2c1cccc(F)c1 ZINC000013813884 562996099 /nfs/dbraw/zinc/99/60/99/562996099.db2.gz FULKUASFWUWDLU-YQXZIBMNSA-N 1 0 472.488 2.526 1 0 JFAFRO CCOC(=O)Nc1c(F)c(=O)n(C)cc1-c1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1 ZINC000014947723 563006905 /nfs/dbraw/zinc/00/69/05/563006905.db2.gz GHKYJGVCKRYKSU-AXHNFQJDSA-N 1 0 462.497 2.761 1 0 JFAFRO C[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000014963956 563008654 /nfs/dbraw/zinc/00/86/54/563008654.db2.gz PGBZOCWEVKURAI-CKEOXSJBSA-N 1 0 495.539 2.956 1 0 JFAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)NC)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966454 563009291 /nfs/dbraw/zinc/00/92/91/563009291.db2.gz YHWFSBOTUBZNFO-RUZDIDTESA-N 1 0 496.518 2.926 1 0 JFAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1ccccc1)O2 ZINC000014966414 563009331 /nfs/dbraw/zinc/00/93/31/563009331.db2.gz UQHQDWYHACOCCN-RUZDIDTESA-N 1 0 460.538 2.647 1 0 JFAFRO Nc1nc(NC[C@@H]2CC[C@@H]3CN(Cc4ccc(F)cc4F)CC[N@@H+]3C2)nc2nc(-c3ccco3)nn21 ZINC000022932260 563018385 /nfs/dbraw/zinc/01/83/85/563018385.db2.gz ZAHYPELYQYAPRU-MAUKXSAKSA-N 1 0 495.538 2.648 1 0 JFAFRO CN1CC[NH+]=C1c1ccc(CN2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2=O)cc1 ZINC000026176987 563023545 /nfs/dbraw/zinc/02/35/45/563023545.db2.gz SSOFKFLAKCJNFZ-UHFFFAOYSA-N 1 0 485.997 2.546 1 0 JFAFRO Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cn1 ZINC000026248214 563024292 /nfs/dbraw/zinc/02/42/92/563024292.db2.gz UCXSLZGOQTZJCK-IBGZPJMESA-N 1 0 476.986 2.690 1 0 JFAFRO O[C@@H](Cn1cnc2c1ncnc2-n1cccc1)C[NH+]1CCN([C@@H](c2ccccc2)c2ccncc2)CC1 ZINC000026576093 563030524 /nfs/dbraw/zinc/03/05/24/563030524.db2.gz YSOVKHHHOJIKLJ-RSXGOPAZSA-N 1 0 494.603 2.780 1 0 JFAFRO COc1ccccc1OCC[N@H+](CCC(=O)N1CCCOc2c1cnn(C)c2=O)Cc1ccccc1 ZINC000026720412 563033750 /nfs/dbraw/zinc/03/37/50/563033750.db2.gz ZFELGOISQWHLQY-UHFFFAOYSA-N 1 0 492.576 2.876 1 0 JFAFRO C[C@@](Cc1ccccc1)(NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)NCCC[NH3+] ZINC000027080800 563039025 /nfs/dbraw/zinc/03/90/25/563039025.db2.gz LVTGCWIMXJDBQJ-CUBQBAPOSA-N 1 0 478.637 2.583 1 0 JFAFRO [NH3+]Cc1cccc([C@H]2CN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3F)C[C@@H]2C[NH3+])c1 ZINC000027331950 563043257 /nfs/dbraw/zinc/04/32/57/563043257.db2.gz BRXAJPBWAABESZ-MAUKXSAKSA-N 1 0 468.504 2.950 1 0 JFAFRO COc1ccc(S(=O)(=O)Nc2c(F)cc(Br)cc2F)cc1N1CC[NH2+]CC1 ZINC000027655397 563049006 /nfs/dbraw/zinc/04/90/06/563049006.db2.gz PRWQFBKBXHTAPV-UHFFFAOYSA-N 1 0 462.316 2.946 1 0 JFAFRO CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](CCCc1ccccc1)NC(=O)C(C)(C)[NH3+] ZINC000027851870 563051944 /nfs/dbraw/zinc/05/19/44/563051944.db2.gz JOMLIFKOQLDKFK-XZOQPEGZSA-N 1 0 467.610 2.912 1 0 JFAFRO O=C(NC(=S)NC1CC[NH+](C[C@H](O)[C@H]2COc3ccccc3O2)CC1)c1ccc(Cl)cc1 ZINC000027991533 563053986 /nfs/dbraw/zinc/05/39/86/563053986.db2.gz QUQYDYPCWMHMQD-GHTZIAJQSA-N 1 0 475.998 2.610 1 0 JFAFRO Clc1ccc(N2CCN(c3nc(N4CC[NH2+]CC4)nc(N4CCc5ccccc5C4)n3)CC2)cc1 ZINC000028012811 563054878 /nfs/dbraw/zinc/05/48/78/563054878.db2.gz QTYLIMJBHPKKQA-UHFFFAOYSA-N 1 0 491.043 2.824 1 0 JFAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(C)c1)N(C)[C@@H]2c1cccc(C)c1 ZINC000028118235 563056716 /nfs/dbraw/zinc/05/67/16/563056716.db2.gz AVWRCQVFTFTWCN-VLHNATBGSA-N 1 0 464.562 2.865 1 0 JFAFRO Nc1ncnc2c1ncn2C[C@@]1(O)CC[C@H]2C[N@@H+](C(c3ccccc3)c3ccccc3)CCN2C1 ZINC000028237089 563058583 /nfs/dbraw/zinc/05/85/83/563058583.db2.gz IMMMFPZJZSILPU-WXVAWEFUSA-N 1 0 469.593 2.709 1 0 JFAFRO O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1C[C@H](N1CC[NH2+]CC1)C2 ZINC000028368654 563062213 /nfs/dbraw/zinc/06/22/13/563062213.db2.gz CUWRKWIRHCIOQH-HXUWFJFHSA-N 1 0 472.524 2.993 1 0 JFAFRO Cc1cn(CCCC[NH+]2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n(C)c1=O ZINC000028566420 563069651 /nfs/dbraw/zinc/06/96/51/563069651.db2.gz DVJYRJGVDBAXTD-UHFFFAOYSA-N 1 0 482.551 2.564 1 0 JFAFRO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(F)cc1)c2=O ZINC000028641155 563072388 /nfs/dbraw/zinc/07/23/88/563072388.db2.gz PZWCCKJQEJQZAW-KRWDZBQOSA-N 1 0 452.530 2.872 1 0 JFAFRO COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCC[N@@H+]4CCCC[C@@H]4C)ccc3c2=O)c1 ZINC000028641334 563072466 /nfs/dbraw/zinc/07/24/66/563072466.db2.gz IJBMTXFQQGODFI-SFHVURJKSA-N 1 0 464.566 2.741 1 0 JFAFRO CNS(=O)(=O)CCC[NH+]1CCC(Nc2nc3c(cccc3C)n2Cc2nc(C)ccc2O)CC1 ZINC000028710359 563076119 /nfs/dbraw/zinc/07/61/19/563076119.db2.gz OZYATASYNVALTG-UHFFFAOYSA-N 1 0 486.642 2.618 1 0 JFAFRO CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc5c(c4)OCCO5)sc3c2=O)C1)[C@H]1CC[N@H+](C)C1 ZINC000028818548 563080109 /nfs/dbraw/zinc/08/01/09/563080109.db2.gz DGSRCDJRAQTECN-ROUUACIJSA-N 1 0 495.605 2.899 1 0 JFAFRO Cc1ccc(C[NH2+]C[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)C)c(C)c1 ZINC000028952353 563087558 /nfs/dbraw/zinc/08/75/58/563087558.db2.gz BRRZJXMTXJQZFT-NRFANRHFSA-N 1 0 492.542 2.851 1 0 JFAFRO O=C(N[C@@H](C(=O)N1CCC(C[N@H+]2CC[C@H](O)C2)CC1)c1ccccc1)c1ccc2cc[nH]c2c1 ZINC000028957261 563088412 /nfs/dbraw/zinc/08/84/12/563088412.db2.gz BIZZGFVWGVGNGU-UKILVPOCSA-N 1 0 460.578 2.944 1 0 JFAFRO COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1O ZINC000028958087 563088640 /nfs/dbraw/zinc/08/86/40/563088640.db2.gz BYUBXSXRLWKQOA-LEWJYISDSA-N 1 0 486.590 2.955 1 0 JFAFRO C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)C[N@H+](CCCc1ccc(F)cc1)C1CC1 ZINC000029039053 563091035 /nfs/dbraw/zinc/09/10/35/563091035.db2.gz LFTMTXMNLVRZGX-HXOBKFHXSA-N 1 0 481.576 2.984 1 0 JFAFRO C[NH2+]CC(=O)Nc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 ZINC000029048270 563092668 /nfs/dbraw/zinc/09/26/68/563092668.db2.gz CSJHAJDJDVOIIA-VWLOTQADSA-N 1 0 494.502 2.743 1 0 JFAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2CCc3cc4c(cc3CC2)N(C)C(=O)CO4)n1C ZINC000029127176 563095485 /nfs/dbraw/zinc/09/54/85/563095485.db2.gz ZWHFNBRLUSRMFB-UHFFFAOYSA-N 1 0 468.583 2.717 1 0 JFAFRO COc1cccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)c1 ZINC000029133826 563097664 /nfs/dbraw/zinc/09/76/64/563097664.db2.gz MCVSUAXKBBAXPV-RDGDOILBSA-N 1 0 476.573 2.764 1 0 JFAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1 ZINC000029342022 563101119 /nfs/dbraw/zinc/10/11/19/563101119.db2.gz DWVQDTBPTKHNRO-HSZRJFAPSA-N 1 0 457.578 2.883 1 0 JFAFRO Cn1nnnc1-c1cc(CO)cc(NC(=O)NCCC[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 ZINC000029400247 563102480 /nfs/dbraw/zinc/10/24/80/563102480.db2.gz RPEVCYFHNSPDAL-IBGZPJMESA-N 1 0 481.576 2.975 1 0 JFAFRO O=C(COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1)NCc1ccccc1 ZINC000029475329 563104840 /nfs/dbraw/zinc/10/48/40/563104840.db2.gz JVERRHQZUJMNTA-QFIPXVFZSA-N 1 0 450.535 2.790 1 0 JFAFRO CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[N@H+](CCO)CCc2ccc(Cl)c(Cl)c2)cc1 ZINC000034395619 563113525 /nfs/dbraw/zinc/11/35/25/563113525.db2.gz CYNFCGYKMNBNLR-KRWDZBQOSA-N 1 0 477.410 2.642 1 0 JFAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(Cc3ccccc3[C@H]2O)CC1 ZINC000038157269 563132696 /nfs/dbraw/zinc/13/26/96/563132696.db2.gz MTTHLYGQGYOPFK-DNQXCXABSA-N 1 0 474.605 2.831 1 0 JFAFRO CCOC(=O)c1ccc(NC(=O)[C@H]2CC=NN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000040393040 563138189 /nfs/dbraw/zinc/13/81/89/563138189.db2.gz PUWBWBPISRPOCZ-FOIQADDNSA-N 1 0 476.455 2.766 1 0 JFAFRO CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(OCCC[NH+]4CCN(c5ccccc5)CC4)C(=O)[C@@H]31)[C@H](C)C2 ZINC000040407969 563140380 /nfs/dbraw/zinc/14/03/80/563140380.db2.gz TWMICGSNKYQXQR-GUDIYSKTSA-N 1 0 481.593 2.649 1 0 JFAFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+]C[C@@H](C)N3)[C@H]2SC1 ZINC000040620064 563147050 /nfs/dbraw/zinc/14/70/50/563147050.db2.gz IVWIATXPIWZGBK-ZDWFVDTJSA-N 1 0 462.575 2.814 1 0 JFAFRO [NH3+]Cc1cccc([C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3F)C[C@@H]2C[NH3+])c1 ZINC000040712710 563147577 /nfs/dbraw/zinc/14/75/77/563147577.db2.gz BRXAJPBWAABESZ-YJBOKZPZSA-N 1 0 468.504 2.950 1 0 JFAFRO COc1cc2nc(N3CCC([N@@H+]4CCC[C@H](CO)C4)CC3)nc(NC3CCOCC3)c2cc1OC ZINC000040973504 563161467 /nfs/dbraw/zinc/16/14/67/563161467.db2.gz SQADKUHVMRALTB-SFHVURJKSA-N 1 0 485.629 2.911 1 0 JFAFRO COc1ccccc1N1CC[NH+]([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4N(C)[C@H]3C2=O)CC1 ZINC000040974251 563161638 /nfs/dbraw/zinc/16/16/38/563161638.db2.gz FDMDECVFGKSBKB-DQMJNTIXSA-N 1 0 463.582 2.707 1 0 JFAFRO CCCCc1c2nccnc2n(C)c1-c1ccc(O)c(-c2cn(CCOCCOCC[NH3+])nn2)c1 ZINC000043080399 563167079 /nfs/dbraw/zinc/16/70/79/563167079.db2.gz LYHRQBXXFURIAR-UHFFFAOYSA-N 1 0 479.585 2.934 1 0 JFAFRO CCn1ncc2c1nc(-c1ccc(NC(=O)NCC[NH+](C)C)cc1)nc2N1C[C@H]2CC[C@@H](C1)O2 ZINC000045245170 563181538 /nfs/dbraw/zinc/18/15/38/563181538.db2.gz UCGFKGIOOUVIOP-KDURUIRLSA-N 1 0 464.574 2.564 1 0 JFAFRO CNC(=O)c1cnc(Nc2ccc(OC[C@@H](O)C[NH+](C)C)cc2)nc1Nc1cccc(OC)c1 ZINC000045302305 563186327 /nfs/dbraw/zinc/18/63/27/563186327.db2.gz MWFDPISUNBZGAU-SFHVURJKSA-N 1 0 466.542 2.633 1 0 JFAFRO C[NH+]1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(I)cc43)cc2)CC1 ZINC000045498294 563196198 /nfs/dbraw/zinc/19/61/98/563196198.db2.gz SNPGJPYUEBJWER-UYRXBGFRSA-N 1 0 488.329 2.766 1 0 JFAFRO NC(=O)Nc1cccc(COCCOCCCCCC[NH2+]C[C@H](O)c2ccc(O)c(CO)c2)c1 ZINC000049047610 563199618 /nfs/dbraw/zinc/19/96/18/563199618.db2.gz UOGPFMKAGBNCRO-DEOSSOPVSA-N 1 0 475.586 2.792 1 0 JFAFRO Cc1ccccc1N1CCN(S(=O)(=O)C[C@@]23CC[C@@H](C[C@H]2NC(=O)CC(C)(C)[NH3+])C3(C)C)CC1 ZINC000058486164 563206582 /nfs/dbraw/zinc/20/65/82/563206582.db2.gz YJWSYPIASIIWKG-HXAGEGRHSA-N 1 0 490.714 2.885 1 0 JFAFRO C[C@H]([NH3+])C1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1 ZINC000060325247 563209467 /nfs/dbraw/zinc/20/94/67/563209467.db2.gz ROZUZKLWYFJFQI-VIFPVBQESA-N 1 0 491.251 2.986 1 0 JFAFRO CCc1nc2ccc(C(=O)N3CCC[C@@H](C(N)=O)C3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061897591 563209876 /nfs/dbraw/zinc/20/98/76/563209876.db2.gz KBCRJTCGGWWTPN-LJQANCHMSA-N 1 0 456.635 2.648 3 0 JFAFRO CN1C(=O)[C@H]2[C@@H](c3ccc(C(F)(F)F)cc3)[NH2+][C@]3(CCCN(Cc4ccco4)C3=O)[C@H]2C1=O ZINC000061921196 563210996 /nfs/dbraw/zinc/21/09/96/563210996.db2.gz VRVFWIDZKVWYEN-OZQHCQBDSA-N 1 0 461.440 2.735 3 0 JFAFRO