smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)[nH+]c(Cc2ccc(C(N)=[NH2+])cc2)n3C)c1 ZINC000013473162 562966146 /nfs/dbraw/zinc/96/61/46/562966146.db2.gz HOJPBPGEDSEDDL-UHFFFAOYSA-N 2 2 479.562 3.266 1 0 JGAFLP C[NH+]1CCN(c2nc(NCCCc3ccccc3)[nH+]c(N[C@@H]3CCc4cc(O)ccc4C3)n2)CC1 ZINC000013492553 562969779 /nfs/dbraw/zinc/96/97/79/562969779.db2.gz KBOJOJGGAJJXER-HSZRJFAPSA-N 2 2 473.625 3.343 1 0 JGAFLP C[N@@H+]1CCC[C@@H](NC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027996542 563054227 /nfs/dbraw/zinc/05/42/27/563054227.db2.gz ODSKKJCPOZPDDF-ZJSXRUAMSA-N 2 2 454.018 3.344 1 0 JGAFLP C[N@H+]1CCC[C@@H](NC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027996542 563054228 /nfs/dbraw/zinc/05/42/28/563054228.db2.gz ODSKKJCPOZPDDF-ZJSXRUAMSA-N 2 2 454.018 3.344 1 0 JGAFLP CC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)C[NH2+]C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000034773954 563114992 /nfs/dbraw/zinc/11/49/92/563114992.db2.gz RKWKLTLIBREDHD-DEOSSOPVSA-N 2 2 461.990 3.388 1 0 in-man JGAFLP COc1ccc2ncc(F)c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000038517882 563134977 /nfs/dbraw/zinc/13/49/77/563134977.db2.gz NYZLMSOMDMODPY-UHFFFAOYSA-N 2 2 452.530 3.345 1 0 JGAFLP CC(C)(C)c1ccc(-c2[nH]c3c(cccc3N3CC[NH+](Cc4c[nH]c(=O)[nH]c4=O)CC3)[nH+]2)cc1 ZINC000040865963 563151089 /nfs/dbraw/zinc/15/10/89/563151089.db2.gz GCTTXJNUVGNBBQ-UHFFFAOYSA-N 2 2 458.566 3.226 1 0 JGAFLP COc1ccc2ncc(F)c(CC[NH+]3CCC([NH2+]Cc4cc(F)c5c(c4)OCCO5)CC3)c2n1 ZINC000045191611 563175933 /nfs/dbraw/zinc/17/59/33/563175933.db2.gz IFPJTIVHWSXLQV-UHFFFAOYSA-N 2 2 470.520 3.485 1 0 JGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1 ZINC000045194889 563177321 /nfs/dbraw/zinc/17/73/21/563177321.db2.gz KLPFJZGVTJCNCG-VWLOTQADSA-N 2 2 474.561 3.078 1 0 JGAFLP COc1ccc2ncc(F)c([C@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000045195195 563177429 /nfs/dbraw/zinc/17/74/29/563177429.db2.gz OUXDODWOVWKNGC-HSZRJFAPSA-N 2 2 467.541 3.441 1 0 JGAFLP Cc1c(C)c(N2CC[NH+](CCCCc3nc4c(c(=O)n3N)CCCC4)CC2)[nH+]c2ccccc12 ZINC000059855354 563209279 /nfs/dbraw/zinc/20/92/79/563209279.db2.gz ZRMKLDGEAIPBEE-UHFFFAOYSA-N 2 2 460.626 3.146 1 0 JGAFLP Cc1c(F)c(NC(=O)C[NH+](C)C)c2c(=O)cc(-c3ccc(NC(=O)C[NH+](C)C)c(F)c3)oc2c1F ZINC000001863340 562923916 /nfs/dbraw/zinc/92/39/16/562923916.db2.gz VNCGBWXCWMNPDR-UHFFFAOYSA-N 2 2 490.482 3.186 1 0 JGAFLP COc1ccc(OC[C@H](O)C[NH2+]C2CC[NH+](C[C@@H](O)COc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000008616628 562948194 /nfs/dbraw/zinc/94/81/94/562948194.db2.gz GLLVCRZCJVHXEL-RTBURBONSA-N 2 2 499.435 3.236 1 0 JGAFLP CC(C)c1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(N)[nH+]c3)cc2)cc1 ZINC000026167521 563023113 /nfs/dbraw/zinc/02/31/13/563023113.db2.gz RSGITHTZWHPLBS-QFIPXVFZSA-N 2 2 484.622 3.160 1 0 JGAFLP COc1ccc2ccccc2c1N1CC[NH+](CCn2cnc3sc4c(c3c2=O)CC[N@@H+](C)C4)CC1 ZINC000028564326 563069142 /nfs/dbraw/zinc/06/91/42/563069142.db2.gz CLKHJNVUYRXMGC-UHFFFAOYSA-N 2 2 489.645 3.430 1 0 JGAFLP COc1ccc2ccccc2c1N1CC[NH+](CCn2cnc3sc4c(c3c2=O)CC[N@H+](C)C4)CC1 ZINC000028564326 563069143 /nfs/dbraw/zinc/06/91/43/563069143.db2.gz CLKHJNVUYRXMGC-UHFFFAOYSA-N 2 2 489.645 3.430 1 0 JGAFLP c1ccc2c(NCC[NH+]3CCOCC3)cc(-c3cccc(C[NH2+]CCCN4CCOCC4)c3)[nH+]c2c1 ZINC000028641640 563072705 /nfs/dbraw/zinc/07/27/05/563072705.db2.gz CDVMWQIQDIRKQZ-UHFFFAOYSA-N 3 2 489.664 3.458 1 0 JGAFLP Cc1ccc(O)c(Cn2c3cccc(C)c3[nH+]c2NC2CC[NH+](CCN3CCOCC3)CC2)n1 ZINC000028710368 563076188 /nfs/dbraw/zinc/07/61/88/563076188.db2.gz STHVWIUCKKLZOV-UHFFFAOYSA-N 2 2 464.614 3.011 1 0 JGAFLP C[NH2+]CC[NH2+]Cc1ccccc1N1CCN(C(=O)[C@@H]2C[N@@H+](C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028959751 563088844 /nfs/dbraw/zinc/08/88/44/563088844.db2.gz DSMVKRSZKKNVTJ-IZZNHLLZSA-N 3 2 498.115 3.422 1 0 JGAFLP C[NH2+]CC[NH2+]Cc1ccccc1N1CCN(C(=O)[C@@H]2C[N@H+](C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028959751 563088845 /nfs/dbraw/zinc/08/88/45/563088845.db2.gz DSMVKRSZKKNVTJ-IZZNHLLZSA-N 3 2 498.115 3.422 1 0 JGAFLP COc1ccc2ncc(Cl)c(CC[NH+]3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000034142536 563112243 /nfs/dbraw/zinc/11/22/43/563112243.db2.gz IHNCUHRMIWBMFV-UHFFFAOYSA-N 2 2 481.984 3.419 1 0 JGAFLP COc1cc(F)cc(N2CC[NH+](CCCCNC(=O)c3ccc(-n4cc[nH+]c4)cc3)CC2)c1 ZINC000040864616 563150736 /nfs/dbraw/zinc/15/07/36/563150736.db2.gz DKWMITGGRKWYMS-UHFFFAOYSA-N 2 2 451.546 3.352 1 0 in-vitro JGAFLP CNC(=[NH2+])N[C@H](CCCC(O)=CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCn1cc[nH+]c1 ZINC000085627021 560069065 /nfs/dbraw/zinc/06/90/65/560069065.db2.gz VOSOIXCLVNZDDT-OAQYLSRUSA-O 2 2 498.648 3.163 1 0 biogenic,in-vitro JGAFLP CNC(=[NH2+])N[C@H](CCCC(=O)C=C(O)CCc1ccc(O)c(OC2CCCC2)c1)CCn1cc[nH+]c1 ZINC000085627021 560069067 /nfs/dbraw/zinc/06/90/67/560069067.db2.gz VOSOIXCLVNZDDT-OAQYLSRUSA-O 2 2 498.648 3.163 1 0 biogenic,in-vitro JGAFLP O=C(N[C@@H]1C[NH+]2CCC1CC2)c1cccc2[nH]c(C[NH+]3CCN(c4cccc(Cl)c4)CC3)nc21 ZINC000013539229 562973021 /nfs/dbraw/zinc/97/30/21/562973021.db2.gz WTFRNKCJUFILJI-HSZRJFAPSA-N 2 2 479.028 3.363 1 0 JGAFLP C[N@@H+]1CCC[C@H](NC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027996547 563054186 /nfs/dbraw/zinc/05/41/86/563054186.db2.gz ODSKKJCPOZPDDF-XUZZJYLKSA-N 2 2 454.018 3.344 1 0 JGAFLP C[N@H+]1CCC[C@H](NC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027996547 563054187 /nfs/dbraw/zinc/05/41/87/563054187.db2.gz ODSKKJCPOZPDDF-XUZZJYLKSA-N 2 2 454.018 3.344 1 0 JGAFLP CC(C)Oc1ccccc1N1CC[NH+](CCn2cnc3sc4c(c3c2=O)CC[N@@H+](C)C4)CC1 ZINC000028529905 563068544 /nfs/dbraw/zinc/06/85/44/563068544.db2.gz GUCRUSFOVGPMOS-UHFFFAOYSA-N 2 2 467.639 3.055 1 0 JGAFLP CC(C)Oc1ccccc1N1CC[NH+](CCn2cnc3sc4c(c3c2=O)CC[N@H+](C)C4)CC1 ZINC000028529905 563068545 /nfs/dbraw/zinc/06/85/45/563068545.db2.gz GUCRUSFOVGPMOS-UHFFFAOYSA-N 2 2 467.639 3.055 1 0 JGAFLP CCc1cc(OC)cc2nc(-c3cccnc3N3CC[NH+](C4CC[NH+](C)CC4)CC3)oc(=O)c12 ZINC000043122032 563167630 /nfs/dbraw/zinc/16/76/30/563167630.db2.gz BEBVVXKTSRQSQG-UHFFFAOYSA-N 2 2 463.582 3.037 1 0 JGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5ccccc5[nH]c4=O)CC3)c2c1 ZINC000045195382 563177362 /nfs/dbraw/zinc/17/73/62/563177362.db2.gz WITXFKJZLNCLIO-SANMLTNESA-N 2 2 458.562 3.373 1 0 JGAFLP COC(=O)[C@H](Cc1c[nH+]c(C23CC4CC(CC(C4)C2)C3)[nH]1)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 ZINC000045300048 563185444 /nfs/dbraw/zinc/18/54/44/563185444.db2.gz HTOLJQIDFJLXEC-YBPWQOLZSA-N 2 2 489.620 3.129 1 0 JGAFLP COC(=O)[C@H](Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)[nH+]1)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 ZINC000045300048 563185446 /nfs/dbraw/zinc/18/54/46/563185446.db2.gz HTOLJQIDFJLXEC-YBPWQOLZSA-N 2 2 489.620 3.129 1 0 JGAFLP CCc1[nH+]c2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(C)Cc1[nH+]ccn1C ZINC000061908313 563210766 /nfs/dbraw/zinc/21/07/66/563210766.db2.gz JVYVBEPBQYHHBG-UHFFFAOYSA-N 2 2 462.554 3.084 3 0 JGAFLP COC(=O)c1c2c(sc1S(=O)(=O)N1CCC[NH+](C)CC1)C[N@@H+](C[C@@H](C)c1ccccc1)CC2 ZINC000012052569 562958962 /nfs/dbraw/zinc/95/89/62/562958962.db2.gz AWYNYLVBVRFPED-GOSISDBHSA-N 2 2 491.679 3.023 1 0 JGAFLP COC(=O)c1c2c(sc1S(=O)(=O)N1CCC[NH+](C)CC1)C[N@H+](C[C@@H](C)c1ccccc1)CC2 ZINC000012052569 562958963 /nfs/dbraw/zinc/95/89/63/562958963.db2.gz AWYNYLVBVRFPED-GOSISDBHSA-N 2 2 491.679 3.023 1 0 JGAFLP COC(=O)c1c2c(sc1S(=O)(=O)N1CCC[N@H+](C)CC1)C[NH+](C[C@@H](C)c1ccccc1)CC2 ZINC000012052569 562958964 /nfs/dbraw/zinc/95/89/64/562958964.db2.gz AWYNYLVBVRFPED-GOSISDBHSA-N 2 2 491.679 3.023 1 0 JGAFLP COC(=O)c1c2c(sc1S(=O)(=O)N1CCC[N@@H+](C)CC1)C[NH+](C[C@@H](C)c1ccccc1)CC2 ZINC000012052569 562958965 /nfs/dbraw/zinc/95/89/65/562958965.db2.gz AWYNYLVBVRFPED-GOSISDBHSA-N 2 2 491.679 3.023 1 0 JGAFLP C[NH+]1CCN(c2nc(NCCCc3ccccc3)[nH+]c(N[C@H]3CCc4cc(O)ccc4C3)n2)CC1 ZINC000013492554 562969760 /nfs/dbraw/zinc/96/97/60/562969760.db2.gz KBOJOJGGAJJXER-QHCPKHFHSA-N 2 2 473.625 3.343 1 0 JGAFLP C/C(=C\c1ccccc1)CN1CC[NH+](C[C@@H]2ON=C3c4ccc(OCC[NH+](C)C)cc4OC[C@H]32)CC1 ZINC000022582179 563017157 /nfs/dbraw/zinc/01/71/57/563017157.db2.gz NCOXQFRYWWZGEM-GRDZPNQDSA-N 2 2 490.648 3.460 1 0 JGAFLP C[C@H](C[NH+]1CCN(C[C@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927951 563017958 /nfs/dbraw/zinc/01/79/58/563017958.db2.gz KNHNIKFGCWUBOJ-ATIYNZHBSA-N 2 2 452.618 3.251 1 0 JGAFLP COc1ccc(NCc2c[nH+]cn2C)c(C(=O)NC2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000028526309 563067902 /nfs/dbraw/zinc/06/79/02/563067902.db2.gz WANRDDNBDWTNAM-UHFFFAOYSA-N 2 2 477.565 3.164 1 0 JGAFLP C[NH+]1CCN(c2ccc3nc(C[NH+]4CCN(c5ccc(Cl)c(Cl)c5)CC4)cn3n2)CC1 ZINC000035952498 563121483 /nfs/dbraw/zinc/12/14/83/563121483.db2.gz VSESOHHTOBROFA-UHFFFAOYSA-N 2 2 460.413 3.110 1 0 JGAFLP COc1ccc2ncc(Cl)c([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000038579442 563135099 /nfs/dbraw/zinc/13/50/99/563135099.db2.gz KPPMFCZEGUIFHB-QFIPXVFZSA-N 2 2 484.984 3.351 1 0 JGAFLP COCCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CC[NH+](C)CC1 ZINC000040934081 563157178 /nfs/dbraw/zinc/15/71/78/563157178.db2.gz KGVQZJHSSDOJHG-UHFFFAOYSA-N 2 2 471.508 3.133 1 0 JGAFLP [NH3+]CCC(=O)N(CCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)CC1CC1 ZINC000022930588 563018254 /nfs/dbraw/zinc/01/82/54/563018254.db2.gz FCVSDODCADLIIN-UHFFFAOYSA-N 3 2 487.092 3.285 1 0 JGAFLP [NH3+]CCC(=O)N(CCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)CC1CC1 ZINC000022930588 563018256 /nfs/dbraw/zinc/01/82/56/563018256.db2.gz FCVSDODCADLIIN-UHFFFAOYSA-N 3 2 487.092 3.285 1 0 JGAFLP COc1ccc(Cc2c(N)nc(SCCN3CC[NH+](Cc4ccc(C)cc4)CC3)[nH+]c2N)cc1 ZINC000022941200 563019846 /nfs/dbraw/zinc/01/98/46/563019846.db2.gz OSETZDSYOJUHLU-UHFFFAOYSA-N 2 2 478.666 3.459 1 0 JGAFLP CC[NH2+]Cc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(N6CC[NH+](C)CC6)cc5[nH]4)c3c2)c1 ZINC000028950090 563086885 /nfs/dbraw/zinc/08/68/85/563086885.db2.gz VBYCLUNCQJLFHE-UHFFFAOYSA-N 2 2 467.581 3.425 1 0 JGAFLP CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cc[nH+]3)CC2)(C(C)C)C1 ZINC000035873569 563120996 /nfs/dbraw/zinc/12/09/96/563120996.db2.gz DQWSENNLMPJNRJ-WHLIWEHUSA-N 2 2 498.590 3.337 1 0 in-vivo JGAFLP COCCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CC[NH+](C)CC1 ZINC000040935196 563157649 /nfs/dbraw/zinc/15/76/49/563157649.db2.gz HJBIOYGBCCKLGS-UHFFFAOYSA-N 2 2 467.545 3.302 1 0 JGAFLP COc1cc(F)c2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 ZINC000045302396 563186443 /nfs/dbraw/zinc/18/64/43/563186443.db2.gz SQEUFPGYSGIFHX-NRFANRHFSA-N 2 2 497.596 3.109 1 0 JGAFLP C[NH2+]CC[NH2+]Cc1ccc2c(c1)n1nc(C(F)(F)F)cc1c(=O)n2Cc1ccccc1OC ZINC000049021658 563197743 /nfs/dbraw/zinc/19/77/43/563197743.db2.gz IQABLZHKDBHKNU-UHFFFAOYSA-N 2 2 459.472 3.034 1 0 JGAFLP COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(C[NH2+]CC[NH+](C)C)c1 ZINC000049031536 563197782 /nfs/dbraw/zinc/19/77/82/563197782.db2.gz FXLWJDRJEOSRRE-UHFFFAOYSA-N 2 2 475.515 3.481 1 0 JGAFLP O=C(N[C@H]1C[NH+]2CCC1CC2)c1cccc2[nH]c(C[NH+]3CCN(c4cccc(Cl)c4)CC3)nc21 ZINC000013539233 562972989 /nfs/dbraw/zinc/97/29/89/562972989.db2.gz WTFRNKCJUFILJI-QHCPKHFHSA-N 2 2 479.028 3.363 1 0 JGAFLP COc1ccc2ccccc2c1C[N@@H+]1CCOc2ccc(CN3CC[NH+](CCO)CC3)cc2C1 ZINC000019837588 563015280 /nfs/dbraw/zinc/01/52/80/563015280.db2.gz HCBXHVCTTLZJJG-UHFFFAOYSA-N 2 2 461.606 3.353 1 0 JGAFLP COc1ccc2ccccc2c1C[N@H+]1CCOc2ccc(CN3CC[NH+](CCO)CC3)cc2C1 ZINC000019837588 563015281 /nfs/dbraw/zinc/01/52/81/563015281.db2.gz HCBXHVCTTLZJJG-UHFFFAOYSA-N 2 2 461.606 3.353 1 0 JGAFLP Cc1cncc(Cn2ncc3cc(Nc4ncnn5ccc(C[NH+]6CCC([NH3+])CC6)c45)ccc32)c1 ZINC000028903161 563086422 /nfs/dbraw/zinc/08/64/22/563086422.db2.gz WUPUQIUJIDRWAX-UHFFFAOYSA-N 2 2 467.581 3.497 1 0 JGAFLP CC(C)[N@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3C[NH2+]CC[NH3+])CC2)C1 ZINC000028959741 563088799 /nfs/dbraw/zinc/08/87/99/563088799.db2.gz ONKJPBSTNUHLAL-LOSJGSFVSA-N 3 2 484.088 3.161 1 0 JGAFLP CC(C)[N@@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3C[NH2+]CC[NH3+])CC2)C1 ZINC000028959741 563088800 /nfs/dbraw/zinc/08/88/00/563088800.db2.gz ONKJPBSTNUHLAL-LOSJGSFVSA-N 3 2 484.088 3.161 1 0 JGAFLP COc1ccc2ncc(Cl)c([C@H](O)C[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000038579441 563135119 /nfs/dbraw/zinc/13/51/19/563135119.db2.gz KPPMFCZEGUIFHB-JOCHJYFZSA-N 2 2 484.984 3.351 1 0 JGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4)sc(=O)n5C)CC3)c2c1 ZINC000045228923 563180578 /nfs/dbraw/zinc/18/05/78/563180578.db2.gz HXJKSSBLCGLCTH-DEOSSOPVSA-N 2 2 478.618 3.444 1 0 JGAFLP COc1ccc2ncc(F)c(CC[NH+]3CCC([NH2+]Cc4cc(OC)c5c(c4)OCCO5)CC3)c2n1 ZINC000045323709 563188900 /nfs/dbraw/zinc/18/89/00/563188900.db2.gz AFDHRFKFSUYQHR-UHFFFAOYSA-N 2 2 482.556 3.354 1 0 JGAFLP COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(C[NH2+][C@H]2CC[NH2+]C2)c1 ZINC000049033284 563198237 /nfs/dbraw/zinc/19/82/37/563198237.db2.gz MTFSICMATXENLK-SFHVURJKSA-N 2 2 473.499 3.281 1 0 JGAFLP CCCCN1Cc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2[NH+]=C1c1ccc(OC)cc1 ZINC000049767817 563203463 /nfs/dbraw/zinc/20/34/63/563203463.db2.gz JCIQQSOLLCALSJ-UHFFFAOYSA-N 2 2 450.583 3.451 1 0 JGAFLP CCCCC[C@H](O)C[C@@H](CCc1ccc(O)c(O[C@@H]2CC[NH2+][C@H](C[NH2+]C)C2)c1)OC(C)=O ZINC000085628420 560068587 /nfs/dbraw/zinc/06/85/87/560068587.db2.gz HHWHLJFIMJPJII-MYDTUXCISA-N 2 2 450.620 3.307 1 0 biogenic,in-vitro JGAFLP COc1ccc(OC[C@H](O)C[NH2+]C2CC[NH+](C[C@H](O)COc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000012338947 562959445 /nfs/dbraw/zinc/95/94/45/562959445.db2.gz GLLVCRZCJVHXEL-MOPGFXCFSA-N 2 2 499.435 3.236 1 0 JGAFLP C[NH+]1CCN(c2nc(NCCCc3ccccc3)[nH+]c(N[C@@H]3CCc4ccc(O)cc4C3)n2)CC1 ZINC000013492555 562969783 /nfs/dbraw/zinc/96/97/83/562969783.db2.gz HZAGOCHLMUSDKE-HSZRJFAPSA-N 2 2 473.625 3.343 1 0 JGAFLP COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OCCC[NH2+]c1ccc(N(C)C)cc1 ZINC000013532526 562972320 /nfs/dbraw/zinc/97/23/20/562972320.db2.gz GEGXYXNIUGXHFY-UHFFFAOYSA-N 2 2 452.559 3.196 1 0 JGAFLP COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OCCCNc1ccc([NH+](C)C)cc1 ZINC000013532526 562972321 /nfs/dbraw/zinc/97/23/21/562972321.db2.gz GEGXYXNIUGXHFY-UHFFFAOYSA-N 2 2 452.559 3.196 1 0 JGAFLP C[NH+]1CCN(c2ccc(Nc3nc4c(ccn4-c4cccc(S(C)(=O)=O)c4)c[nH+]3)cc2)CC1 ZINC000014954877 563007316 /nfs/dbraw/zinc/00/73/16/563007316.db2.gz PMKNWNBABNJCEO-UHFFFAOYSA-N 2 2 462.579 3.319 1 0 JGAFLP c1cc2nc(c1)COc1ccc(cc1)/C=[NH+]\CCNCC[NH2+]CC/N=C\c1ccc(cc1)OC2 ZINC000022859977 563017232 /nfs/dbraw/zinc/01/72/32/563017232.db2.gz NRZMZBQZJSDGMZ-RLVGRCEOSA-N 2 2 457.578 3.270 1 0 JGAFLP COc1ccc(C(=O)[C@H](C)C[NH+]2CCN(C[C@H](c3ccc(F)cc3)N3CC[NH+](C)CC3)CC2)cc1 ZINC000022928014 563017969 /nfs/dbraw/zinc/01/79/69/563017969.db2.gz CKEIRBOFTQTRAE-AJTFRIOCSA-N 2 2 482.644 3.259 1 0 JGAFLP COc1cc2c(cc1OC)C1=[NH+]O[C@@H](CN3CC[NH+](Cc4ccc5ncccc5c4)CC3)[C@@H]1CN2 ZINC000022933269 563018684 /nfs/dbraw/zinc/01/86/84/563018684.db2.gz DDSYDFFJQMGTMM-LVXARBLLSA-N 2 2 473.577 3.214 1 0 JGAFLP COc1cc2c(cc1OC)C1=[NH+]O[C@@H](C[NH+]3CCN(Cc4ccc5ncccc5c4)CC3)[C@@H]1CN2 ZINC000022933269 563018685 /nfs/dbraw/zinc/01/86/85/563018685.db2.gz DDSYDFFJQMGTMM-LVXARBLLSA-N 2 2 473.577 3.214 1 0 JGAFLP C[NH+]1CCC(NC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027998360 563054285 /nfs/dbraw/zinc/05/42/85/563054285.db2.gz FOQJAZUXBJJJLX-DEOSSOPVSA-N 2 2 454.018 3.344 1 0 JGAFLP O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1c[nH+]c[nH]1 ZINC000028526104 563067796 /nfs/dbraw/zinc/06/77/96/563067796.db2.gz FHPVJZFHHRUENR-UHFFFAOYSA-N 2 2 468.945 3.193 1 0 JGAFLP O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1c[nH]c[nH+]1 ZINC000028526104 563067798 /nfs/dbraw/zinc/06/77/98/563067798.db2.gz FHPVJZFHHRUENR-UHFFFAOYSA-N 2 2 468.945 3.193 1 0 JGAFLP C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[NH+](CCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000029213178 563098618 /nfs/dbraw/zinc/09/86/18/563098618.db2.gz ZUEGJMCYNMSGIZ-MRXNPFEDSA-N 2 2 461.994 3.358 1 0 JGAFLP COc1ccc2nccc([C@H](O)C[NH+]3CCC([NH2+]Cc4cc(C)c5c(c4)OCCO5)CC3)c2n1 ZINC000045193968 563176873 /nfs/dbraw/zinc/17/68/73/563176873.db2.gz UZWYHNFGAGBPDD-JOCHJYFZSA-N 2 2 464.566 3.006 1 0 JGAFLP C[NH+]1CCC([NH2+]Cc2cccc(-c3ccc(S(=O)(=O)NCC[NH+]4CCCC4)c(F)c3)c2)CC1 ZINC000045337299 563190420 /nfs/dbraw/zinc/19/04/20/563190420.db2.gz MAYVLJPQRULTCH-UHFFFAOYSA-N 3 2 474.646 3.051 1 0 JGAFLP C[NH2+]CC[NH2+]Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2nc3ccccc3[nH]2)c1 ZINC000049051509 563200119 /nfs/dbraw/zinc/20/01/19/563200119.db2.gz XCYBGONTYDYPCS-UHFFFAOYSA-N 2 2 471.487 3.006 1 0 JGAFLP COc1ccc(C(=O)[C@@H](C)C[NH+]2CCN(C[C@H](c3ccc(F)cc3)N3CC[NH+](C)CC3)CC2)cc1 ZINC000022928010 563017937 /nfs/dbraw/zinc/01/79/37/563017937.db2.gz CKEIRBOFTQTRAE-WXVAWEFUSA-N 2 2 482.644 3.259 1 0 JGAFLP COc1ccc(C(=O)[C@H](C)C[NH+]2CCN(C[C@@H](c3ccc(F)cc3)N3CC[NH+](C)CC3)CC2)cc1 ZINC000022928023 563018165 /nfs/dbraw/zinc/01/81/65/563018165.db2.gz CKEIRBOFTQTRAE-AMGIVPHBSA-N 2 2 482.644 3.259 1 0 JGAFLP COc1ccc(Cc2c(N)nc(SCCN3CC[NH+](Cc4ccccc4C)CC3)[nH+]c2N)cc1 ZINC000022941203 563019826 /nfs/dbraw/zinc/01/98/26/563019826.db2.gz ZBRYDRLYJAJUSP-UHFFFAOYSA-N 2 2 478.666 3.459 1 0 JGAFLP COc1cc2c(cc1OC)C[N@H+](Cc1ccc3cc(C(=O)NCC[NH+](C)C)oc3c1OC)CC2 ZINC000028878132 563084563 /nfs/dbraw/zinc/08/45/63/563084563.db2.gz AGQQEUUAHFMHGL-UHFFFAOYSA-N 2 2 467.566 3.308 1 0 JGAFLP COc1cc2c(cc1OC)C[N@@H+](Cc1ccc3cc(C(=O)NCC[NH+](C)C)oc3c1OC)CC2 ZINC000028878132 563084564 /nfs/dbraw/zinc/08/45/64/563084564.db2.gz AGQQEUUAHFMHGL-UHFFFAOYSA-N 2 2 467.566 3.308 1 0 JGAFLP [NH3+]C1CC[NH+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccnc5)c4)c23)CC1 ZINC000028903151 563086364 /nfs/dbraw/zinc/08/63/64/563086364.db2.gz SRIYNYFAYVOGRJ-UHFFFAOYSA-N 2 2 453.554 3.189 1 0 JGAFLP C[NH2+]C[C@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)[N@H+](C)C[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000036216220 563124347 /nfs/dbraw/zinc/12/43/47/563124347.db2.gz YFVWOMKVZLGFTF-HZFUHODCSA-N 3 2 490.692 3.273 1 0 JGAFLP C[NH2+]C[C@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)[N@@H+](C)C[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000036216220 563124349 /nfs/dbraw/zinc/12/43/49/563124349.db2.gz YFVWOMKVZLGFTF-HZFUHODCSA-N 3 2 490.692 3.273 1 0 JGAFLP C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)Nc1c2ccccc2[nH+]c2c1CCCC2 ZINC000040429556 563143376 /nfs/dbraw/zinc/14/33/76/563143376.db2.gz KWRNVBFUUSXGON-DEOSSOPVSA-N 2 2 455.562 3.480 1 0 JGAFLP COc1cc2nc(-c3cccnc3N3CC[NH+](C4CC[NH+](C)CC4)CC3)oc(=O)c2c(C2CC2)c1 ZINC000042989812 563163954 /nfs/dbraw/zinc/16/39/54/563163954.db2.gz QYOQPXSPQKIITP-UHFFFAOYSA-N 2 2 475.593 3.352 1 0 JGAFLP C[C@H]1CN(Cc2ccn(-c3ccc[nH+]c3N3CCC(Oc4cccc(F)c4)CC3)n2)CC[NH2+]1 ZINC000043153737 563168014 /nfs/dbraw/zinc/16/80/14/563168014.db2.gz PQHGQOVMIUJIQT-IBGZPJMESA-N 2 2 450.562 3.248 1 0 JGAFLP COc1ccc2ccc(F)c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000045211003 563179506 /nfs/dbraw/zinc/17/95/06/563179506.db2.gz PADZSRHIUUICJK-UHFFFAOYSA-N 2 2 452.530 3.345 1 0 JGAFLP [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH+]c(C2CCC2)[nH]1)C(=O)NCc1ccccc1 ZINC000045284371 563183625 /nfs/dbraw/zinc/18/36/25/563183625.db2.gz JHAFPHOTQFPSLM-ZCYQVOJMSA-N 2 2 484.604 3.072 1 0 JGAFLP [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c(C2CCC2)[nH+]1)C(=O)NCc1ccccc1 ZINC000045284371 563183626 /nfs/dbraw/zinc/18/36/26/563183626.db2.gz JHAFPHOTQFPSLM-ZCYQVOJMSA-N 2 2 484.604 3.072 1 0 JGAFLP C[NH2+]CC[NH2+]Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cc(F)ccc2OC)c1 ZINC000049051295 563200033 /nfs/dbraw/zinc/20/00/33/563200033.db2.gz BWVNEUKPDZHUIO-UHFFFAOYSA-N 2 2 479.478 3.278 1 0 JGAFLP C[NH2+]CC[NH2+]Cc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)ccc1C ZINC000049110666 563202256 /nfs/dbraw/zinc/20/22/56/563202256.db2.gz WTCATQDTNBNAPE-UHFFFAOYSA-N 2 2 475.515 3.447 1 0 JGAFLP COc1cc2c(cc1OCCCC[NH+](C)C)[nH+]c(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058574861 563207603 /nfs/dbraw/zinc/20/76/03/563207603.db2.gz NZBIOZGOZPJKEE-UHFFFAOYSA-N 4 2 499.704 3.007 1 0 JGAFLP COc1cc2c(cc1OCCCC[NH+](C)C)[nH+]c(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058574861 563207604 /nfs/dbraw/zinc/20/76/04/563207604.db2.gz NZBIOZGOZPJKEE-UHFFFAOYSA-N 4 2 499.704 3.007 1 0 JGAFLP C[N@@H+]1CCC[C@H](NC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000058640594 563208554 /nfs/dbraw/zinc/20/85/54/563208554.db2.gz ODSKKJCPOZPDDF-URXFXBBRSA-N 2 2 454.018 3.344 1 0 JGAFLP C[N@H+]1CCC[C@H](NC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000058640594 563208555 /nfs/dbraw/zinc/20/85/55/563208555.db2.gz ODSKKJCPOZPDDF-URXFXBBRSA-N 2 2 454.018 3.344 1 0 JGAFLP Cc1oc(-c2cccc(Cl)c2)nc1C[N@@H+]1CCC[C@@H](C(=O)NCCC[NH+]2CCOCC2)C1 ZINC000004078300 194375407 /nfs/dbraw/zinc/37/54/07/194375407.db2.gz UFURVUSIFJQYLT-HXUWFJFHSA-N 2 2 461.006 3.354 3 0 JGAFLP Cc1oc(-c2cccc(Cl)c2)nc1C[N@H+]1CCC[C@@H](C(=O)NCCC[NH+]2CCOCC2)C1 ZINC000004078300 194375410 /nfs/dbraw/zinc/37/54/10/194375410.db2.gz UFURVUSIFJQYLT-HXUWFJFHSA-N 2 2 461.006 3.354 3 0 JGAFLP CCCCC[C@H](C[C@@H](OC(=O)C[NH2+]C)C1(Cc2ccc(O)c(OC)c2)CC[NH2+]CC1)OC(C)=O ZINC000085596834 560063285 /nfs/dbraw/zinc/06/32/85/560063285.db2.gz IUMXFXGNRIYKSF-ZJSXRUAMSA-N 2 2 478.630 3.346 1 0 biogenic,in-vitro JGAFLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(OCc2cccc(C(=O)N3CCCC3)c2)c(Cl)c1 ZINC000016955418 563013276 /nfs/dbraw/zinc/01/32/76/563013276.db2.gz HGOVZQHGWPATEK-UHFFFAOYSA-N 2 2 454.962 3.341 1 0 JGAFLP C[NH+]1CCC=C(c2nsnc2OCCCCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000027522467 563045099 /nfs/dbraw/zinc/04/50/99/563045099.db2.gz WBZIYZPKFOADIJ-UHFFFAOYSA-N 2 2 462.645 3.456 1 0 JGAFLP C[NH+]1CCC=C(c2nsnc2OCCCCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000027522467 563045100 /nfs/dbraw/zinc/04/51/00/563045100.db2.gz WBZIYZPKFOADIJ-UHFFFAOYSA-N 2 2 462.645 3.456 1 0 JGAFLP C[N@@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cccc6ccccc65)CC4)c(=O)c23)C1 ZINC000028530037 563068695 /nfs/dbraw/zinc/06/86/95/563068695.db2.gz DZLBBCSPRJHXIF-UHFFFAOYSA-N 2 2 459.619 3.421 1 0 JGAFLP C[N@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cccc6ccccc65)CC4)c(=O)c23)C1 ZINC000028530037 563068696 /nfs/dbraw/zinc/06/86/96/563068696.db2.gz DZLBBCSPRJHXIF-UHFFFAOYSA-N 2 2 459.619 3.421 1 0 JGAFLP C[N@@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cccc6ccsc65)CC4)c(=O)c23)C1 ZINC000028530464 563068793 /nfs/dbraw/zinc/06/87/93/563068793.db2.gz JNACHWYMQYDBPA-UHFFFAOYSA-N 2 2 465.648 3.483 1 0 JGAFLP C[N@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cccc6ccsc65)CC4)c(=O)c23)C1 ZINC000028530464 563068794 /nfs/dbraw/zinc/06/87/94/563068794.db2.gz JNACHWYMQYDBPA-UHFFFAOYSA-N 2 2 465.648 3.483 1 0 JGAFLP COc1cc2[nH+]ccc(Oc3ccc(NC(=O)NC(=O)C[NH+]4CCCC4)nc3)c2cc1OC ZINC000035934761 563121345 /nfs/dbraw/zinc/12/13/45/563121345.db2.gz KEGXOZFSDUZGCJ-UHFFFAOYSA-N 2 2 451.483 3.183 1 0 JGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc(OC)c(NC=O)c4)CC3)c2c1 ZINC000045194395 563177070 /nfs/dbraw/zinc/17/70/70/563177070.db2.gz QNONVVZXIJZHBK-VWLOTQADSA-N 2 2 464.566 3.108 1 0 JGAFLP C[NH2+]CC[NH2+]Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2nc3ccccc3n2C)c1 ZINC000049113073 563202682 /nfs/dbraw/zinc/20/26/82/563202682.db2.gz SHWXIBNHWAGZQI-UHFFFAOYSA-N 2 2 485.514 3.017 1 0 JGAFLP CC(=O)Nc1ccc(CN(C)c2c(C)[nH+]c3ccc(C(=O)NCCCn4cc[nH+]c4)cn32)cc1 ZINC000061909014 563210826 /nfs/dbraw/zinc/21/08/26/563210826.db2.gz LTEPRQXPLFVZAQ-UHFFFAOYSA-N 2 2 459.554 3.254 3 0 JGAFLP CN(C)c1nc(NCCC[NH2+]CCCCCCCCCCCC[NH2+]CCC[NH3+])[nH+]c(N(C)C)n1 ZINC000013864379 563003883 /nfs/dbraw/zinc/00/38/83/563003883.db2.gz QYVYFGUQPUDZCD-UHFFFAOYSA-N 4 2 479.762 3.235 1 0 JGAFLP CN(C)c1nc(NCCC[NH2+]CCCCCCCCCCCC[NH2+]CCC[NH3+])nc(N(C)C)[nH+]1 ZINC000013864379 563003886 /nfs/dbraw/zinc/00/38/86/563003886.db2.gz QYVYFGUQPUDZCD-UHFFFAOYSA-N 4 2 479.762 3.235 1 0 JGAFLP C[C@@H](C[NH+]1CCN(C[C@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927947 563017984 /nfs/dbraw/zinc/01/79/84/563017984.db2.gz KNHNIKFGCWUBOJ-BKMJKUGQSA-N 2 2 452.618 3.251 1 0 JGAFLP C[C@@H](C[NH+]1CCN(C[C@@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927955 563018037 /nfs/dbraw/zinc/01/80/37/563018037.db2.gz KNHNIKFGCWUBOJ-NVQXNPDNSA-N 2 2 452.618 3.251 1 0 JGAFLP CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCC[N@@H+]3CCN1CC[NH+](Cc2cccnc2)CC1 ZINC000028332533 563059708 /nfs/dbraw/zinc/05/97/08/563059708.db2.gz FCOUCOHDHYPCAB-VYKTZEHYSA-N 2 2 459.638 3.017 1 0 JGAFLP CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCC[N@H+]3CCN1CC[NH+](Cc2cccnc2)CC1 ZINC000028332533 563059709 /nfs/dbraw/zinc/05/97/09/563059709.db2.gz FCOUCOHDHYPCAB-VYKTZEHYSA-N 2 2 459.638 3.017 1 0 JGAFLP C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[NH+](CCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000029213183 563098599 /nfs/dbraw/zinc/09/85/99/563098599.db2.gz ZUEGJMCYNMSGIZ-INIZCTEOSA-N 2 2 461.994 3.358 1 0 JGAFLP COc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1NCC[NH+]1CCOCC1 ZINC000040934239 563157324 /nfs/dbraw/zinc/15/73/24/563157324.db2.gz QHTUGHGRDVZBTD-UHFFFAOYSA-N 2 2 457.481 3.108 1 0 JGAFLP COc1ccc2nccc([C@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4C)OCCO5)CC3)c2n1 ZINC000045323501 563188897 /nfs/dbraw/zinc/18/88/97/563188897.db2.gz RMLKZXPYTSTTTA-JOCHJYFZSA-N 2 2 464.566 3.006 1 0 JGAFLP COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(C[NH2+][C@@H]2CC[NH2+]C2)c1 ZINC000049033282 563198193 /nfs/dbraw/zinc/19/81/93/563198193.db2.gz MTFSICMATXENLK-GOSISDBHSA-N 2 2 473.499 3.281 1 0 JGAFLP C[NH+]1CCN(c2nc(NCCCCc3ccccc3)[nH+]c(NCCc3ccc(O)cc3)n2)CC1 ZINC000013492557 562969754 /nfs/dbraw/zinc/96/97/54/562969754.db2.gz AYHUOEMBVSDVSF-UHFFFAOYSA-N 2 2 461.614 3.418 1 0 JGAFLP C[NH+]1CCC(NC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027998355 563054324 /nfs/dbraw/zinc/05/43/24/563054324.db2.gz FOQJAZUXBJJJLX-XMMPIXPASA-N 2 2 454.018 3.344 1 0 JGAFLP [NH3+]C1CC[NH+](Cc2ccn3ncnc(Nc4ccc(OCc5cccc[n+]5[O-])c(Cl)c4)c23)CC1 ZINC000028903188 563086343 /nfs/dbraw/zinc/08/63/43/563086343.db2.gz XJKTUTUQMCPTDY-UHFFFAOYSA-N 2 2 479.972 3.262 1 0 JGAFLP [NH3+]C1CC[NH+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5ccccn5)c4)c23)CC1 ZINC000028903146 563086414 /nfs/dbraw/zinc/08/64/14/563086414.db2.gz NLIUCSKZGNJKGU-UHFFFAOYSA-N 2 2 453.554 3.189 1 0 JGAFLP CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CC[NH+](C)CC1)[NH+](C)C ZINC000029481912 563105349 /nfs/dbraw/zinc/10/53/49/563105349.db2.gz LCBOTCOQOVOXPO-SVBPBHIXSA-N 2 2 494.680 3.043 1 0 JGAFLP COc1ccc2ncc(F)c([C@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4)NC(=O)CO5)CC3)c2c1 ZINC000045186849 563174292 /nfs/dbraw/zinc/17/42/92/563174292.db2.gz LQYMJOWPKLCNIB-HSZRJFAPSA-N 2 2 480.540 3.001 1 0 JGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc(OC)c(NC(C)=O)c4)CC3)c2c1 ZINC000045190664 563175621 /nfs/dbraw/zinc/17/56/21/563175621.db2.gz IOZQNFYXSWMNOF-SANMLTNESA-N 2 2 478.593 3.498 1 0 JGAFLP CC(C)(C)c1[nH]c(C[C@H](NC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)C(=O)NCc2ccccc2)c[nH+]1 ZINC000045300883 563185643 /nfs/dbraw/zinc/18/56/43/563185643.db2.gz VUFFJHBSNHORBF-UPVQGACJSA-N 2 2 486.620 3.102 1 0 JGAFLP CC(C)(C)c1[nH]cc(C[C@H](NC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)C(=O)NCc2ccccc2)[nH+]1 ZINC000045300883 563185644 /nfs/dbraw/zinc/18/56/44/563185644.db2.gz VUFFJHBSNHORBF-UPVQGACJSA-N 2 2 486.620 3.102 1 0 JGAFLP Cc1sc2nc(SCCC[NH+]3CCN(c4ccc5c([nH+]4)CCCC5)CC3)n(N)c(=O)c2c1C ZINC000059855788 563209283 /nfs/dbraw/zinc/20/92/83/563209283.db2.gz YURHTDCTHANLFV-UHFFFAOYSA-N 2 2 484.695 3.367 1 0 JGAFLP COc1ccc(OC[C@@H](O)C[NH2+]C2CC[NH+](C[C@@H](O)COc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000012338948 562959487 /nfs/dbraw/zinc/95/94/87/562959487.db2.gz GLLVCRZCJVHXEL-RBUKOAKNSA-N 2 2 499.435 3.236 1 0 JGAFLP CN(C)c1nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)nc(N(C)C)[nH+]1 ZINC000013650745 562981487 /nfs/dbraw/zinc/98/14/87/562981487.db2.gz MDQFGCGBTSYARU-UHFFFAOYSA-N 2 2 471.653 3.493 1 0 JGAFLP CN(C)c1nc(N(C)C)[nH+]c(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650745 562981488 /nfs/dbraw/zinc/98/14/88/562981488.db2.gz MDQFGCGBTSYARU-UHFFFAOYSA-N 2 2 471.653 3.493 1 0 JGAFLP COc1ccc2onc(N3CC[NH+](CCCCNC(=O)c4cccc(-n5cc[nH+]c5)c4)CC3)c2c1 ZINC000013679112 562983921 /nfs/dbraw/zinc/98/39/21/562983921.db2.gz YSIFTTPUSXNYII-UHFFFAOYSA-N 2 2 474.565 3.354 1 0 JGAFLP O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1[nH]cc[nH+]1 ZINC000028523678 563066975 /nfs/dbraw/zinc/06/69/75/563066975.db2.gz ZUGBEEFYJHPTMF-UHFFFAOYSA-N 2 2 468.945 3.193 1 0 JGAFLP C[C@@H]1C[N@H+](Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1NC(=O)NCC[NH3+] ZINC000028821515 563080631 /nfs/dbraw/zinc/08/06/31/563080631.db2.gz CSQYMOVFKFPVDB-DLBZAZTESA-N 2 2 491.995 3.060 1 0 JGAFLP C[C@@H]1C[N@@H+](Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1NC(=O)NCC[NH3+] ZINC000028821515 563080633 /nfs/dbraw/zinc/08/06/33/563080633.db2.gz CSQYMOVFKFPVDB-DLBZAZTESA-N 2 2 491.995 3.060 1 0 JGAFLP [NH3+]C1CC[NH+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5ccncc5)c4)c23)CC1 ZINC000028903156 563086351 /nfs/dbraw/zinc/08/63/51/563086351.db2.gz DBBVLPYZSAWTHY-UHFFFAOYSA-N 2 2 453.554 3.189 1 0 JGAFLP CC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)cc[nH+]3)CC2)CC[C@@H]([NH2+][C@H]2CCOC[C@H]2OC)C1 ZINC000035834671 563120705 /nfs/dbraw/zinc/12/07/05/563120705.db2.gz ZWOZFVJXMYUGLE-AWWSKVOZSA-N 2 2 484.563 3.091 1 0 JGAFLP COCCCCOc1cc2[nH+]c(N3CCC[N@H+](C)CC3)nc(NC3CC[NH+](C)CC3)c2cc1OC ZINC000036382578 563128146 /nfs/dbraw/zinc/12/81/46/563128146.db2.gz UWHNICVOYXVRKH-UHFFFAOYSA-N 3 2 486.661 3.092 1 0 JGAFLP COCCCCOc1cc2[nH+]c(N3CCC[N@@H+](C)CC3)nc(NC3CC[NH+](C)CC3)c2cc1OC ZINC000036382578 563128147 /nfs/dbraw/zinc/12/81/47/563128147.db2.gz UWHNICVOYXVRKH-UHFFFAOYSA-N 3 2 486.661 3.092 1 0 JGAFLP COCCOc1cc2[nH+]cc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CC[NH+](C)CC1 ZINC000040935478 563157740 /nfs/dbraw/zinc/15/77/40/563157740.db2.gz BGYIPLCGZDFBKR-UHFFFAOYSA-N 2 2 467.545 3.302 1 0 JGAFLP COc1ccc2ncc(F)c(CC[N@@H+]3CC[C@@H](C[NH2+]Cc4nc5c(cc4C)SCC(=O)N5)C3)c2n1 ZINC000045201164 563178075 /nfs/dbraw/zinc/17/80/75/563178075.db2.gz MLAGDUZKYKHYGP-INIZCTEOSA-N 2 2 496.612 3.179 1 0 JGAFLP COc1ccc2ncc(F)c(CC[N@H+]3CC[C@@H](C[NH2+]Cc4nc5c(cc4C)SCC(=O)N5)C3)c2n1 ZINC000045201164 563178077 /nfs/dbraw/zinc/17/80/77/563178077.db2.gz MLAGDUZKYKHYGP-INIZCTEOSA-N 2 2 496.612 3.179 1 0 JGAFLP COc1ccc2ncc(F)c(CC[N@@H+]3CCC[C@H](C[NH2+]Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000045324230 563189115 /nfs/dbraw/zinc/18/91/15/563189115.db2.gz SJPQMIKZONMWGE-MRXNPFEDSA-N 2 2 496.612 3.261 1 0 JGAFLP COc1ccc2ncc(F)c(CC[N@H+]3CCC[C@H](C[NH2+]Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000045324230 563189116 /nfs/dbraw/zinc/18/91/16/563189116.db2.gz SJPQMIKZONMWGE-MRXNPFEDSA-N 2 2 496.612 3.261 1 0 JGAFLP COc1ccc2ncc(F)c(CC[N@@H+]3CC[C@@H](C[NH2+]Cc4cc5c(cn4)OCS5)C3)c2n1 ZINC000045334738 563189665 /nfs/dbraw/zinc/18/96/65/563189665.db2.gz KPYAYPOLIYEFMN-HNNXBMFYSA-N 2 2 455.559 3.269 1 0 JGAFLP COc1ccc2ncc(F)c(CC[N@H+]3CC[C@@H](C[NH2+]Cc4cc5c(cn4)OCS5)C3)c2n1 ZINC000045334738 563189666 /nfs/dbraw/zinc/18/96/66/563189666.db2.gz KPYAYPOLIYEFMN-HNNXBMFYSA-N 2 2 455.559 3.269 1 0 JGAFLP CN(CC[NH3+])C(=O)[C@@H]1O[C@@]2(c3ccccc3)C[N@@H+](C(c3ccccc3)c3ccccc3)C[C@@H]1O2 ZINC000045338672 563190881 /nfs/dbraw/zinc/19/08/81/563190881.db2.gz NEKXEIQSYMVDRX-DKRHUIDYSA-N 2 2 457.574 3.146 1 0 JGAFLP CN(CC[NH3+])C(=O)[C@@H]1O[C@@]2(c3ccccc3)C[N@H+](C(c3ccccc3)c3ccccc3)C[C@@H]1O2 ZINC000045338672 563190883 /nfs/dbraw/zinc/19/08/83/563190883.db2.gz NEKXEIQSYMVDRX-DKRHUIDYSA-N 2 2 457.574 3.146 1 0 JGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5c(cc4F)SCC(=O)N5)CC3)c2n1 ZINC000053046067 563204945 /nfs/dbraw/zinc/20/49/45/563204945.db2.gz YWRKWLVHPFBAJS-NRFANRHFSA-N 2 2 497.596 3.109 1 0 JGAFLP CCCCCC(=O)c1ccc(OCCC[NH+]2CCN(C(=O)[C@@H]([NH3+])Cc3ccncc3)CC2)cc1 ZINC000013444768 562963946 /nfs/dbraw/zinc/96/39/46/562963946.db2.gz LBCXFPZCIKKGSB-VWLOTQADSA-N 2 2 466.626 3.328 1 0 JGAFLP C[C@H](C[NH+]1CCN(C[C@@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927959 563017992 /nfs/dbraw/zinc/01/79/92/563017992.db2.gz KNHNIKFGCWUBOJ-GJZUVCINSA-N 2 2 452.618 3.251 1 0 JGAFLP O=C([C@H]1C[NH2+][C@@H]2Cc3c(Br)[nH]c4cccc(c43)[C@H]2C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000029038661 563090810 /nfs/dbraw/zinc/09/08/10/563090810.db2.gz CQQQBUCNFNYLGF-WRWLIDTKSA-N 2 2 480.410 3.292 1 0 JGAFLP Cc1cc(-c2cccc(C[NH2+]C3CC[NH+](C)CC3)c2)ccc1S(=O)(=O)NCC[NH+]1CCCC1 ZINC000045186511 563174062 /nfs/dbraw/zinc/17/40/62/563174062.db2.gz XKPJKZVZJPZBNG-UHFFFAOYSA-N 3 2 470.683 3.220 1 0 JGAFLP CCC[NH2+][C@@H]1COCCN1c1nc(N2CCc3ccccc3C2)[nH+]c(N2CCc3ccccc3C2)n1 ZINC000058602952 563208374 /nfs/dbraw/zinc/20/83/74/563208374.db2.gz UKUSXJDKCVBYGC-VWLOTQADSA-N 2 2 485.636 3.159 1 0 JGAFLP COc1ccc(OC[C@@H](O)C[NH2+]C2CC[NH+](C[C@H](O)COc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000008616627 562948231 /nfs/dbraw/zinc/94/82/31/562948231.db2.gz GLLVCRZCJVHXEL-OALUTQOASA-N 2 2 499.435 3.236 1 0 JGAFLP COc1cc2c(cc1OC)C1=[NH+]O[C@@H](C[NH+]3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H]1CN2 ZINC000022933262 563018636 /nfs/dbraw/zinc/01/86/36/563018636.db2.gz DPWMWVBVQVDTJY-CVDCTZTESA-N 2 2 456.974 3.320 1 0 JGAFLP COc1ccc(NCc2[nH]cc[nH+]2)c(C(=O)NC2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000028525733 563067651 /nfs/dbraw/zinc/06/76/51/563067651.db2.gz SAHYNHFAOFTPKF-UHFFFAOYSA-N 2 2 463.538 3.154 1 0 JGAFLP [NH3+]C1CC[NH+](Cc2ccn3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23)CC1 ZINC000028903183 563086387 /nfs/dbraw/zinc/08/63/87/563086387.db2.gz YNFCRDTVTDENKG-UHFFFAOYSA-N 2 2 464.961 3.418 1 0 JGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5cccc(O)c5n4)CC3)c2n1 ZINC000034310238 563113062 /nfs/dbraw/zinc/11/30/62/563113062.db2.gz CYZKEWUMLAXNFO-QHCPKHFHSA-N 2 2 459.550 3.180 1 0 JGAFLP C[NH2+]C[C@@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)[N@H+](C)C[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000036216351 563124412 /nfs/dbraw/zinc/12/44/12/563124412.db2.gz YFVWOMKVZLGFTF-IARZGTGTSA-N 3 2 490.692 3.273 1 0 JGAFLP C[NH2+]C[C@@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)[N@@H+](C)C[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000036216351 563124413 /nfs/dbraw/zinc/12/44/13/563124413.db2.gz YFVWOMKVZLGFTF-IARZGTGTSA-N 3 2 490.692 3.273 1 0 JGAFLP CCn1c(-c2nonc2N)nc2c1c(OCCCC[NH2+]CCc1[nH]cc[nH+]1)cnc2-c1ccccc1 ZINC000045187353 563174453 /nfs/dbraw/zinc/17/44/53/563174453.db2.gz AZLOAXAHTDQSKT-UHFFFAOYSA-N 2 2 487.568 3.465 1 0 JGAFLP COc1ccc(CCNc2nc(NCCC[NH+](C)C)[nH+]cc2C(=O)NCc2ccccc2)cc1OC ZINC000045317163 563187529 /nfs/dbraw/zinc/18/75/29/563187529.db2.gz XOLBKAAMPLPXTJ-UHFFFAOYSA-N 2 2 492.624 3.442 1 0 JGAFLP CCCCCC(=O)c1ccc(OCCC[NH+]2CCN(C(=O)[C@H]([NH3+])Cc3ccncc3)CC2)cc1 ZINC000013444765 562963939 /nfs/dbraw/zinc/96/39/39/562963939.db2.gz LBCXFPZCIKKGSB-RUZDIDTESA-N 2 2 466.626 3.328 1 0 JGAFLP C[NH+]1CCN(c2nc(NCCCc3ccccc3)[nH+]c(N[C@H]3CCc4ccc(O)cc4C3)n2)CC1 ZINC000013492556 562969789 /nfs/dbraw/zinc/96/97/89/562969789.db2.gz HZAGOCHLMUSDKE-QHCPKHFHSA-N 2 2 473.625 3.343 1 0 JGAFLP COc1ccc(C(=O)[C@@H](C)C[NH+]2CCN(C[C@@H](c3ccc(F)cc3)N3CC[NH+](C)CC3)CC2)cc1 ZINC000022928019 563017998 /nfs/dbraw/zinc/01/79/98/563017998.db2.gz CKEIRBOFTQTRAE-CUNXSJBXSA-N 2 2 482.644 3.259 1 0 JGAFLP COc1ccc2ncc(Cl)c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000038433157 563134582 /nfs/dbraw/zinc/13/45/82/563134582.db2.gz DOZVRJKBMMJUEA-UHFFFAOYSA-N 2 2 469.973 3.255 1 0 JGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5oc(=O)n(C)c5cc4F)CC3)c2c1 ZINC000038472674 563134768 /nfs/dbraw/zinc/13/47/68/563134768.db2.gz WFPGYFRYIRNCNS-DEOSSOPVSA-N 2 2 480.540 3.115 1 0 JGAFLP COc1cc2c(cc1OCC[N@H+](C)CCO)[nH+]cc(C(N)=O)c2Nc1ccc(F)c(Cl)c1 ZINC000040933192 563156781 /nfs/dbraw/zinc/15/67/81/563156781.db2.gz LMFNTPHSFMIWNQ-UHFFFAOYSA-N 2 2 462.909 3.181 1 0 JGAFLP COc1cc2c(cc1OCC[N@@H+](C)CCO)[nH+]cc(C(N)=O)c2Nc1ccc(F)c(Cl)c1 ZINC000040933192 563156782 /nfs/dbraw/zinc/15/67/82/563156782.db2.gz LMFNTPHSFMIWNQ-UHFFFAOYSA-N 2 2 462.909 3.181 1 0 JGAFLP C[NH+]1CCN(c2nc(NCCNc3cc[nH+]c4cc(Cl)ccc34)[nH+]c(N3CCCCC3)n2)CC1 ZINC000045352182 563191919 /nfs/dbraw/zinc/19/19/19/563191919.db2.gz HPZIFMNNAIBHNM-UHFFFAOYSA-N 3 2 482.036 3.339 1 0 JGAFLP C[NH2+]CC[NH2+]Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1 ZINC000049033661 563198268 /nfs/dbraw/zinc/19/82/68/563198268.db2.gz CYIZQJGLXPBOFM-UHFFFAOYSA-N 2 2 461.488 3.139 1 0 in-vivo JGAFLP Cc1oc(-c2cccc(Cl)c2)nc1C[N@@H+]1CCC[C@H](C(=O)NCCC[NH+]2CCOCC2)C1 ZINC000004078296 194375588 /nfs/dbraw/zinc/37/55/88/194375588.db2.gz UFURVUSIFJQYLT-FQEVSTJZSA-N 2 2 461.006 3.354 3 0 JGAFLP Cc1oc(-c2cccc(Cl)c2)nc1C[N@H+]1CCC[C@H](C(=O)NCCC[NH+]2CCOCC2)C1 ZINC000004078296 194375589 /nfs/dbraw/zinc/37/55/89/194375589.db2.gz UFURVUSIFJQYLT-FQEVSTJZSA-N 2 2 461.006 3.354 3 0 JGAFLP Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(C2CCCCC2)C2CCCCC2)c[nH+]1 ZINC000003831705 562929484 /nfs/dbraw/zinc/92/94/84/562929484.db2.gz DUTMSPYSKLRLIM-XUZZJYLKSA-N 2 2 455.647 3.375 1 0 JGAFLP COC(=O)c1c2c(sc1S(=O)(=O)N1CCC[NH+](C)CC1)C[N@@H+](C[C@H](C)c1ccccc1)CC2 ZINC000012052571 562959041 /nfs/dbraw/zinc/95/90/41/562959041.db2.gz AWYNYLVBVRFPED-SFHVURJKSA-N 2 2 491.679 3.023 1 0 JGAFLP COC(=O)c1c2c(sc1S(=O)(=O)N1CCC[NH+](C)CC1)C[N@H+](C[C@H](C)c1ccccc1)CC2 ZINC000012052571 562959043 /nfs/dbraw/zinc/95/90/43/562959043.db2.gz AWYNYLVBVRFPED-SFHVURJKSA-N 2 2 491.679 3.023 1 0 JGAFLP COC(=O)c1c2c(sc1S(=O)(=O)N1CCC[N@H+](C)CC1)C[NH+](C[C@H](C)c1ccccc1)CC2 ZINC000012052571 562959045 /nfs/dbraw/zinc/95/90/45/562959045.db2.gz AWYNYLVBVRFPED-SFHVURJKSA-N 2 2 491.679 3.023 1 0 JGAFLP COC(=O)c1c2c(sc1S(=O)(=O)N1CCC[N@@H+](C)CC1)C[NH+](C[C@H](C)c1ccccc1)CC2 ZINC000012052571 562959046 /nfs/dbraw/zinc/95/90/46/562959046.db2.gz AWYNYLVBVRFPED-SFHVURJKSA-N 2 2 491.679 3.023 1 0 JGAFLP COc1ccc2onc(N3CC[NH+](CCCCNC(=O)c4ccc(-n5cc[nH+]c5)cc4)CC3)c2c1 ZINC000013679101 562983948 /nfs/dbraw/zinc/98/39/48/562983948.db2.gz VAEZCFWPDODBFF-UHFFFAOYSA-N 2 2 474.565 3.354 1 0 JGAFLP CCCc1cc(OC)cc2nc(-c3cccnc3N3CC[NH+](C4CC[NH+](C)CC4)CC3)oc(=O)c12 ZINC000043059418 563165571 /nfs/dbraw/zinc/16/55/71/563165571.db2.gz WAIXLEXNKNHLPX-UHFFFAOYSA-N 2 2 477.609 3.427 1 0 JGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5oc(=O)[nH]c5cc4F)CC3)c2c1 ZINC000045189110 563175089 /nfs/dbraw/zinc/17/50/89/563175089.db2.gz GKQGXTILNJOZBY-QHCPKHFHSA-N 2 2 466.513 3.105 1 0 JGAFLP COC(=O)c1cccc(OCC[NH2+]C2CC[NH+](C[C@H](O)c3ccnc4ccc(OC)cc43)CC2)c1 ZINC000045324214 563189111 /nfs/dbraw/zinc/18/91/11/563189111.db2.gz BBBVMVOMTBLAOZ-SANMLTNESA-N 2 2 479.577 3.196 1 0 JGAFLP