smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1N[C@@H]2CCCCN2C12CC[NH+](CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2 ZINC000003873789 194365796 /nfs/dbraw/zinc/36/57/96/194365796.db2.gz PXUIZULXJVRBPC-SANMLTNESA-N 1 0 479.068 4.743 10 0 in-man JJAERO COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC[C@H]([NH2+]CCCCCCN4C(=O)C=CC4=O)[C@@]3(C)CC[C@@H]21 ZINC000003875243 194365872 /nfs/dbraw/zinc/36/58/72/194365872.db2.gz LUFAORPFSVMJIW-YIHYGEMESA-N 1 0 464.650 4.995 10 0 JJAERO Cc1nn(C)cc1C[N@H+](C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)no2)CC1 ZINC000020905884 195244928 /nfs/dbraw/zinc/24/49/28/195244928.db2.gz ULTVPXSIKFKILV-NDEPHWFRSA-N 1 0 497.643 4.979 10 0 JJAERO Cc1ccc(COc2ccc3ccccc3c2C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000020874211 195235664 /nfs/dbraw/zinc/23/56/64/195235664.db2.gz YVZBSVLAMLMEAT-UHFFFAOYSA-N 1 0 460.599 4.707 10 0 JJAERO CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CC[NH+](Cc1ccc(-n3cccn3)cc1C)CC2 ZINC000014880929 520589410 /nfs/dbraw/zinc/58/94/10/520589410.db2.gz BJKMSIYSDKSUDT-IZLXSDGUSA-N 1 0 472.633 4.701 10 0 JJAERO CC[NH+](CC)[C@@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cc5ccccc5o4)n3)c2C2CC2)C1 ZINC000014882870 520844457 /nfs/dbraw/zinc/84/44/57/520844457.db2.gz WFBAIQDZCJBQEM-HXUWFJFHSA-N 1 0 470.577 4.509 10 0 JJAERO CCOc1ccc2nc(N3CCC([NH2+]CCc4nc5cc(Cl)ccc5[nH]4)CC3)nc(C)c2c1 ZINC000012246445 521301852 /nfs/dbraw/zinc/30/18/52/521301852.db2.gz OAXZQRRQFKLCMM-UHFFFAOYSA-N 1 0 465.001 4.668 10 0 JJAERO Cc1ccc(C[NH+]2CCC([C@@]3(Cc4ccccc4)NC(=O)N(CCc4ccccn4)C3=O)CC2)cc1C ZINC000014880537 524440703 /nfs/dbraw/zinc/44/07/03/524440703.db2.gz OWBHSICCRAQJQX-WJOKGBTCSA-N 1 0 496.655 4.686 10 0 JJAERO COc1ccc2c(c1)O[C@H](C)C[N@@H+](CCC(=O)NCC[C@@]1(c3ccccc3)CCOC(C)(C)C1)C2 ZINC000012454636 525569479 /nfs/dbraw/zinc/56/94/79/525569479.db2.gz QNGORCMVNLPQQX-KPURRNSFSA-N 1 0 480.649 4.702 10 0 JJAERO O=C(c1ccccn1)N([C@@H](Cc1ccccc1)C1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1)C1CC1 ZINC000012278566 526813210 /nfs/dbraw/zinc/81/32/10/526813210.db2.gz SQIUPMCAFYICEX-NDEPHWFRSA-N 1 0 497.639 4.981 10 0 JJAERO O=C(c1cc2cc(C3(O)CC[NH+](Cc4ccoc4)CC3)ccc2o1)N1CCc2ccccc2C1 ZINC000012185531 555936717 /nfs/dbraw/zinc/93/67/17/555936717.db2.gz PURDRXWALZXWIH-UHFFFAOYSA-N 1 0 456.542 4.708 10 0 JJAERO COc1ccc(-n2ncc(C(=O)Nc3cc(C)c(Cl)cc3OC)c2C2CC[NH2+]CC2)cc1 ZINC000015726968 555966286 /nfs/dbraw/zinc/96/62/86/555966286.db2.gz HVZXWNOKHXTPRH-UHFFFAOYSA-N 1 0 454.958 4.571 10 0 JJAERO CCN1CCC[C@H]1C[NH2+]Cc1cc(Br)c(OCc2ccccc2F)c(OC)c1 ZINC000022936244 555988888 /nfs/dbraw/zinc/98/88/88/555988888.db2.gz ADCFXADTLPZHTO-SFHVURJKSA-N 1 0 451.380 4.750 10 0 JJAERO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCN4CC[NH+](C)CC4)c3)nnc2c1 ZINC000028702856 556340233 /nfs/dbraw/zinc/34/02/33/556340233.db2.gz LARRSIBKNUNYRQ-UHFFFAOYSA-N 1 0 482.632 4.987 10 0 JJAERO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NCC[NH+](C)C)cc3)nnc2c1 ZINC000035850070 563120734 /nfs/dbraw/zinc/12/07/34/563120734.db2.gz YQYDNXSTJGPRLC-UHFFFAOYSA-N 1 0 454.578 4.652 10 0 JJAERO COc1ccc(C(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccc(OC)c(O)c3)CC2)cc1 ZINC000034683538 569644502 /nfs/dbraw/zinc/64/45/02/569644502.db2.gz GSOVMWZWRHEPHO-UHFFFAOYSA-N 1 0 464.537 4.860 10 0 JJAERO Cc1cc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)ccc1Nc1nccc(-c2cccnc2)n1 ZINC000038413756 569801339 /nfs/dbraw/zinc/80/13/39/569801339.db2.gz XAHUGGOJOZBPPK-UHFFFAOYSA-N 1 0 493.615 4.590 10 0 in-vitro JJAERO CCCCCCCCCCCCCCC[C@H](O)[C@H]([NH3+])CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000060070437 717131927 /nfs/dbraw/zinc/13/19/27/717131927.db2.gz GSEOJHIBPQRSNH-PKTZIBPZSA-O 1 0 467.652 4.996 10 0 JJAERO CCOc1ccccc1C[NH+]1CCC(O)(c2ccc3oc(C(=O)NCC(C)C)cc3c2)CC1 ZINC000014984486 521480471 /nfs/dbraw/zinc/48/04/71/521480471.db2.gz VPLNZISJEBRPRX-UHFFFAOYSA-N 1 0 450.579 4.701 10 0 JJAERO COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]Cc1cc(-c2ccccc2)on1)C3 ZINC000014882617 524522473 /nfs/dbraw/zinc/52/24/73/524522473.db2.gz ZKMZYUFHZMZOQY-FQEVSTJZSA-N 1 0 498.608 4.817 10 0 JJAERO O=C(NC[C@@H]1CCCO1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000046055519 526517607 /nfs/dbraw/zinc/51/76/07/526517607.db2.gz VIHPQNJLJMIWBM-VWLOTQADSA-N 1 0 466.025 4.850 10 0 JJAERO Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3COC(=O)NC2CCCCC2)n1 ZINC000015672488 526576433 /nfs/dbraw/zinc/57/64/33/526576433.db2.gz AHQJCBUQTOIMIE-GPUOULLFSA-N 1 0 477.653 4.755 10 0 JJAERO O=C1CCCN1CCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013728114 555601875 /nfs/dbraw/zinc/60/18/75/555601875.db2.gz BHCYDFJMJYEYSL-UHFFFAOYSA-N 1 0 456.178 4.574 10 0 JJAERO O=C(c1nn(Cc2ccncc2)c2c1C[N@H+](CC(c1ccccc1)c1ccccc1)CC2)N1CCCC1 ZINC000014531200 555818299 /nfs/dbraw/zinc/81/82/99/555818299.db2.gz JPTCNIQEUANZTB-UHFFFAOYSA-N 1 0 491.639 4.753 10 0 JJAERO O=C(c1cc2cc(C3(O)CC[NH+](Cc4ccco4)CC3)ccc2o1)N1CCc2ccccc2C1 ZINC000011871040 555846653 /nfs/dbraw/zinc/84/66/53/555846653.db2.gz CAKDVQRSEZJITO-UHFFFAOYSA-N 1 0 456.542 4.708 10 0 JJAERO C[C@@H](CNC(=O)c1ccc2c(c1)OCO2)Oc1ccc(C[N@H+](C)Cc2ccc3ncccc3c2)cc1 ZINC000011910216 555857406 /nfs/dbraw/zinc/85/74/06/555857406.db2.gz TYEWZXUYKNGNII-FQEVSTJZSA-N 1 0 483.568 4.793 10 0 JJAERO C[C@H](C[NH+]1CCC(O)(c2ccc3oc(C(=O)NCc4ccccn4)cc3c2)CC1)c1ccccc1 ZINC000015068413 555868409 /nfs/dbraw/zinc/86/84/09/555868409.db2.gz RRDCSEMHNJRCEV-OAQYLSRUSA-N 1 0 469.585 4.845 10 0 JJAERO O=C(c1cccnc1)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)CN(C(=O)c2cccc(Cl)c2)CCO3)C1 ZINC000012023756 562958519 /nfs/dbraw/zinc/95/85/19/562958519.db2.gz OMGUPSGBBNGFPI-HSZRJFAPSA-N 1 0 490.003 4.865 10 0 JJAERO CCCN(CCC)C(=O)[C@@H](Cc1ccc(OCCC[NH+](CC)CC)cc1)NC(=O)c1ccccc1 ZINC000031570061 563108376 /nfs/dbraw/zinc/10/83/76/563108376.db2.gz CFSOVIJCTNNVIA-HHHXNRCGSA-N 1 0 481.681 4.787 10 0 in-man JJAERO CCCN(CCC)C(=O)[C@H](Cc1ccc(OCCC[NH+](CC)CC)cc1)NC(=O)c1ccccc1 ZINC000031570064 563108379 /nfs/dbraw/zinc/10/83/79/563108379.db2.gz CFSOVIJCTNNVIA-MHZLTWQESA-N 1 0 481.681 4.787 10 0 in-man JJAERO COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccs1 ZINC000052595976 569852391 /nfs/dbraw/zinc/85/23/91/569852391.db2.gz WJPMZQZDZCSVOE-KNQAVFIVSA-N 1 0 478.643 4.685 10 0 JJAERO COc1c2ccoc2c(OC)c(OCC[NH+]2CCCCC2)c1[C@@H](O)CCc1ccc(O)cc1 ZINC000002007020 194156233 /nfs/dbraw/zinc/15/62/33/194156233.db2.gz LIAPJIQUUKLLDZ-NRFANRHFSA-N 1 0 455.551 4.687 10 0 in-man JJAERO O=C(NCCC1=CCCCC1)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000002960473 194181732 /nfs/dbraw/zinc/18/17/32/194181732.db2.gz UOGJVFUTTPHNJR-UHFFFAOYSA-N 1 0 457.622 4.882 10 0 JJAERO CC(C)(C)c1cnc(CSc2cnc(Nc3ccc(C[NH2+]CC(C)(C)CO)cn3)s2)o1 ZINC000003960052 194367726 /nfs/dbraw/zinc/36/77/26/194367726.db2.gz GQTPCOMZBGFWLQ-UHFFFAOYSA-N 1 0 461.657 4.968 10 0 JJAERO CCOc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(C)cc1 ZINC000020874407 195235740 /nfs/dbraw/zinc/23/57/40/195235740.db2.gz GLCRENWSLRUZKX-UHFFFAOYSA-N 1 0 475.618 4.830 10 0 JJAERO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CC[N@H+](Cc2cccc3c2NCC3)C1 ZINC000089210279 519718372 /nfs/dbraw/zinc/71/83/72/519718372.db2.gz VUZXMDAJKTULPG-HSZRJFAPSA-N 1 0 498.067 4.976 10 0 JJAERO CCOC(=O)C1CC[NH+](C2CCN(c3ccc(NC(=O)CCc4ccccc4)cc3)CC2)CC1 ZINC000014979121 520574720 /nfs/dbraw/zinc/57/47/20/520574720.db2.gz NSFZPXLUCVJPOX-UHFFFAOYSA-N 1 0 463.622 4.502 10 0 JJAERO COc1cc(CN2C(=O)CC[C@@H]3C[N@@H+](Cc4cc5ccccc5s4)CC[C@@H]32)cc(OC)c1OC ZINC000012333334 522366779 /nfs/dbraw/zinc/36/67/79/522366779.db2.gz DDJHRQGYIZRHOS-IRLDBZIGSA-N 1 0 480.630 4.940 10 0 JJAERO CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2cccn2-c2ncccn2)CC1 ZINC000014951626 523956887 /nfs/dbraw/zinc/95/68/87/523956887.db2.gz LAMAGRJRBXDLDL-AREMUKBSSA-N 1 0 485.657 4.924 10 0 JJAERO O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)C[C@@H]([NH2+]Cc1nc2ccccc2s1)CC3 ZINC000014958058 527460414 /nfs/dbraw/zinc/46/04/14/527460414.db2.gz APWDBWSJPCCMFJ-KRWDZBQOSA-N 1 0 476.602 4.902 10 0 JJAERO CCOc1cc(C[NH2+]CCCN2CCCC2=O)cc(Br)c1OCc1ccccc1F ZINC000013727607 555601548 /nfs/dbraw/zinc/60/15/48/555601548.db2.gz IEJVIJXUTMLCNF-UHFFFAOYSA-N 1 0 479.390 4.668 10 0 JJAERO C[C@H](CNC(=O)c1cn2ccccc2n1)Oc1ccc(C[N@H+](C)Cc2ccc3ncccc3c2)cc1 ZINC000012151147 555923395 /nfs/dbraw/zinc/92/33/95/555923395.db2.gz ZRTFXWHEWHGAQB-OAQYLSRUSA-N 1 0 479.584 4.712 10 0 JJAERO Cc1c(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCCCC3)c(=O)n(-c2ccccc2)n1C ZINC000026441972 556253861 /nfs/dbraw/zinc/25/38/61/556253861.db2.gz RHCGGGFOLKAMPN-UHFFFAOYSA-N 1 0 478.414 4.719 10 0 JJAERO Cc1ccc2nc(OCc3cccc(F)c3)c(C[NH2+]C[C@@H](c3cccnc3)N3CCOCC3)cc2c1 ZINC000019800260 556377323 /nfs/dbraw/zinc/37/73/23/556377323.db2.gz FWIVBRBHVWUTBM-NDEPHWFRSA-N 1 0 486.591 4.819 10 0 JJAERO OCCN1CC[NH+](CCC[C@@H]2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000019367492 563015051 /nfs/dbraw/zinc/01/50/51/563015051.db2.gz BJWAPFORUPUXRJ-GOSISDBHSA-N 1 0 454.533 4.831 10 0 in-man JJAERO C[NH2+]C[C@@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc32)s1 ZINC000040394472 563138802 /nfs/dbraw/zinc/13/88/02/563138802.db2.gz BRLXUPIHNDAEAI-OAHLLOKOSA-N 1 0 469.408 4.614 10 0 JJAERO CC(C)c1ccc(C[N@@H+]2CCCN(c3ccc(NC(=O)COc4ccccc4)cn3)CC2)cc1 ZINC000034681988 569643772 /nfs/dbraw/zinc/64/37/72/569643772.db2.gz AHGYMWFYTASVAH-UHFFFAOYSA-N 1 0 458.606 4.935 10 0 JJAERO COc1ccc(C2=CC(=O)N(CCC[NH2+]C[C@@H]3COc4ccccc4O3)c3ccccc3S2)cc1 ZINC000048533918 569846230 /nfs/dbraw/zinc/84/62/30/569846230.db2.gz PCPHGGTUVWULLX-JOCHJYFZSA-N 1 0 488.609 4.995 10 0 JJAERO COc1c2ccoc2c(OC)c(OCC[NH+]2CCCCC2)c1[C@H](O)CCc1ccc(O)cc1 ZINC000004214158 194384778 /nfs/dbraw/zinc/38/47/78/194384778.db2.gz LIAPJIQUUKLLDZ-OAQYLSRUSA-N 1 0 455.551 4.687 10 0 in-man JJAERO COc1ccc2c(c1)CC[C@H]1[C@@H]3CC[C@H]([NH2+]CCCCCCN4C(=O)C=CC4=O)[C@@]3(C)CC[C@@H]21 ZINC000004490942 194391169 /nfs/dbraw/zinc/39/11/69/194391169.db2.gz LUFAORPFSVMJIW-LEGRXYIASA-N 1 0 464.650 4.995 10 0 JJAERO C[N@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccccc2-n2cccn2)CC1 ZINC000014990415 523418737 /nfs/dbraw/zinc/41/87/37/523418737.db2.gz CKSQSWPKJZOBNA-LJAQVGFWSA-N 1 0 479.628 4.863 10 0 JJAERO CCOc1cc(C[NH2+]CCCN2CCCC2=O)cc(Br)c1OCc1ccccc1 ZINC000013727561 555601263 /nfs/dbraw/zinc/60/12/63/555601263.db2.gz WSHHBRABCGTVJC-UHFFFAOYSA-N 1 0 461.400 4.529 10 0 JJAERO C[N@H+](Cc1cccs1)Cc1ccc(OCC[C@@H]2CCCCN2C(=O)c2cnsn2)cc1 ZINC000020255570 555743652 /nfs/dbraw/zinc/74/36/52/555743652.db2.gz OSASYMNLXMKFIY-IBGZPJMESA-N 1 0 456.637 4.695 10 0 JJAERO Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1 ZINC000029040903 563091470 /nfs/dbraw/zinc/09/14/70/563091470.db2.gz DDVVRHNNOPQPGB-UHFFFAOYSA-N 1 0 499.659 4.629 10 0 in-vivo JJAERO C[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc32)s1 ZINC000040394473 563138803 /nfs/dbraw/zinc/13/88/03/563138803.db2.gz BRLXUPIHNDAEAI-HNNXBMFYSA-N 1 0 469.408 4.614 10 0 JJAERO COc1cc(N2CC[NH+](C(C)C)CC2)ccc1Nc1nc2[nH]ccc2c(Nc2cccc3c2NCC3)n1 ZINC000053276049 563205499 /nfs/dbraw/zinc/20/54/99/563205499.db2.gz WQXINTAFZSVSHG-UHFFFAOYSA-N 1 0 498.635 4.952 10 0 JJAERO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CCC(=O)NCC[NH+]2CCCC2)c1 ZINC000095597890 569728016 /nfs/dbraw/zinc/72/80/16/569728016.db2.gz UWEKHKJJWFABNU-UHFFFAOYSA-N 1 0 468.601 4.822 10 0 JJAERO CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1nc3ccccc3s1)CC2 ZINC000014741890 519653017 /nfs/dbraw/zinc/65/30/17/519653017.db2.gz KVWCFGNJKYZYPI-UHFFFAOYSA-N 1 0 477.634 4.536 10 0 JJAERO CC[NH+](CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cc5ccccc5o4)n3)c2C2CC2)C1 ZINC000014882871 520872709 /nfs/dbraw/zinc/87/27/09/520872709.db2.gz WFBAIQDZCJBQEM-FQEVSTJZSA-N 1 0 470.577 4.509 10 0 JJAERO CCCCc1ccc(C(=O)N2CCC([NH+]3CCC(C(=O)NCCc4ccccc4)CC3)CC2)cc1 ZINC000040428037 521270246 /nfs/dbraw/zinc/27/02/46/521270246.db2.gz BFFFISREHLQFIG-UHFFFAOYSA-N 1 0 475.677 4.705 10 0 JJAERO COc1cnc([C@H]2CCCc3c4[nH]c5c(cccc5O)c4c(OC)c[n+]32)c2[nH]c3c(cccc3O)c21 ZINC000014655549 524907578 /nfs/dbraw/zinc/90/75/78/524907578.db2.gz UFGLDKPJSVKHMA-QGZVFWFLSA-O 1 0 481.532 4.992 10 0 JJAERO O=C(CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCN(c2nc3ccccc3s2)CC1 ZINC000020452770 526496221 /nfs/dbraw/zinc/49/62/21/526496221.db2.gz NAMZXTBVBVFSDZ-AREMUKBSSA-N 1 0 498.652 4.971 10 0 JJAERO O=C1N[C@H]2CCCCN2C12CC[NH+](CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2 ZINC000000597691 553711082 /nfs/dbraw/zinc/71/10/82/553711082.db2.gz PXUIZULXJVRBPC-AREMUKBSSA-N 1 0 479.068 4.743 10 0 in-man JJAERO CCOc1cc(C[NH2+]CCOCCO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000010435685 555709851 /nfs/dbraw/zinc/70/98/51/555709851.db2.gz JXDIXELDUCFSLN-UHFFFAOYSA-N 1 0 493.225 4.832 10 0 JJAERO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1ccccc1-c1ccco1)CC2 ZINC000014541133 555831461 /nfs/dbraw/zinc/83/14/61/555831461.db2.gz WWQVWEWHXYTUIO-UHFFFAOYSA-N 1 0 487.600 4.782 10 0 JJAERO COc1ccccc1/C=C/C[NH+]1CCC(O)(c2ccc3oc(C(=O)N4CCSCC4)cc3c2)CC1 ZINC000011869493 555845934 /nfs/dbraw/zinc/84/59/34/555845934.db2.gz GZEYJNXAWJUPNB-GQCTYLIASA-N 1 0 492.641 4.627 10 0 JJAERO C[C@H](CNC(=O)c1ccc2c(c1)OCO2)Oc1ccc(C[N@H+](C)Cc2ccc3ncccc3c2)cc1 ZINC000011910217 555857385 /nfs/dbraw/zinc/85/73/85/555857385.db2.gz TYEWZXUYKNGNII-HXUWFJFHSA-N 1 0 483.568 4.793 10 0 JJAERO O=C(NCCc1ccc(F)cc1)c1cc2cc(C3(O)CC[NH+](Cc4ccoc4)CC3)ccc2o1 ZINC000012056377 555898866 /nfs/dbraw/zinc/89/88/66/555898866.db2.gz QODINVPANCVTKJ-UHFFFAOYSA-N 1 0 462.521 4.621 10 0 JJAERO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Br)c(OCc2ccccc2F)c(OC)c1 ZINC000022936241 555988900 /nfs/dbraw/zinc/98/89/00/555988900.db2.gz ADCFXADTLPZHTO-GOSISDBHSA-N 1 0 451.380 4.750 10 0 JJAERO C[NH+](C)[C@H]1CO[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000032107384 556418760 /nfs/dbraw/zinc/41/87/60/556418760.db2.gz SBIJTLGLTAMSJI-AMSOURPBSA-N 1 0 461.602 4.703 10 0 JJAERO CC(=O)N1CCC[C@H]2[C@@H](C[C@@H]3CC[C@@]4(O)C(=N3)C[C@@H]3C[C@@H](C)C[C@H]5[C@@H]3C[C@@H]4C[N@H+]5C)C[C@H](C)C[C@H]21 ZINC000056871310 560083199 /nfs/dbraw/zinc/08/31/99/560083199.db2.gz QRIZONDFXOOWTA-MREYPERPSA-N 1 0 483.741 4.771 10 0 biogenic,in-vitro JJAERO O=C(c1cccnc1)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)CN(C(=O)c2cccc(Cl)c2)CCO3)C1 ZINC000012023766 562958569 /nfs/dbraw/zinc/95/85/69/562958569.db2.gz OMGUPSGBBNGFPI-QHCPKHFHSA-N 1 0 490.003 4.865 10 0 JJAERO C[NH+]1CCC(Oc2cc(OCCF)cc3ncnc(Nc4c5c(ccc4Cl)OCO5)c32)CC1 ZINC000014949454 563006951 /nfs/dbraw/zinc/00/69/51/563006951.db2.gz KCOQHIMIYASHED-UHFFFAOYSA-N 1 0 474.920 4.577 10 0 JJAERO Cn1cc(-c2ccc3c(c2)CCN3CC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c1ncnc2N ZINC000097974823 569748203 /nfs/dbraw/zinc/74/82/03/569748203.db2.gz ZWDWGLVLLJCBMR-UHFFFAOYSA-N 1 0 469.442 4.621 10 0 JJAERO CCCOc1c(Cl)cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OCC ZINC000020932094 195251374 /nfs/dbraw/zinc/25/13/74/195251374.db2.gz VYQYWRCCGJAIQW-UHFFFAOYSA-N 1 0 462.019 4.775 10 0 JJAERO CCOc1cc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)N5CCCCC5)cc4c3)CC2)ccc1OC ZINC000014994175 520697915 /nfs/dbraw/zinc/69/79/15/520697915.db2.gz QQPVUVRKKYEDIE-UHFFFAOYSA-N 1 0 492.616 4.950 10 0 JJAERO CCCN(C)c1cc(-c2ccccc2)nc(SCc2cccc(C(=O)NCC[NH+](C)C)c2)n1 ZINC000036038698 521514317 /nfs/dbraw/zinc/51/43/17/521514317.db2.gz OJRAMWMQGPNBLX-UHFFFAOYSA-N 1 0 463.651 4.574 10 0 JJAERO Cn1cc(C[N@H+](C)Cc2ccc(OC3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2)cn1 ZINC000014991364 523516182 /nfs/dbraw/zinc/51/61/82/523516182.db2.gz QIDIAFVPSXVMKG-UHFFFAOYSA-N 1 0 486.538 4.755 10 0 JJAERO CCc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NCc5ccccn5)cc4c3)CC2)cc1 ZINC000014996736 523924460 /nfs/dbraw/zinc/92/44/60/523924460.db2.gz CYNYFOWJDOLFCP-UHFFFAOYSA-N 1 0 469.585 4.804 10 0 JJAERO Cc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NCc5cccnc5)cc4c3)CC2)c1 ZINC000014994972 524389749 /nfs/dbraw/zinc/38/97/49/524389749.db2.gz CLJSPYUGHDRYJL-UHFFFAOYSA-N 1 0 455.558 4.550 10 0 JJAERO COc1ccc2c(c1)O[C@H](C)C[N@@H+](CCC(=O)NCC[C@]1(c3ccccc3)CCOC(C)(C)C1)C2 ZINC000012454638 525570211 /nfs/dbraw/zinc/57/02/11/525570211.db2.gz QNGORCMVNLPQQX-MNNSJKJDSA-N 1 0 480.649 4.702 10 0 JJAERO O=C1N(CCCc2cccnc2)C(=O)C2(CC[NH+](C[C@H]3CC=CCC3)CC2)N1Cc1ccccc1 ZINC000014746620 527038322 /nfs/dbraw/zinc/03/83/22/527038322.db2.gz YQOBQVOGPBNQIJ-VWLOTQADSA-N 1 0 472.633 4.670 10 0 JJAERO O=C(NC1CCCC1)c1cc2cc(C3(O)CC[NH+](Cc4ccc5nsnc5c4)CC3)ccc2o1 ZINC000014992660 527510135 /nfs/dbraw/zinc/51/01/35/527510135.db2.gz HDNQKYDWVRCVMW-UHFFFAOYSA-N 1 0 476.602 4.594 10 0 JJAERO COc1cc([C@@H]2C[C@@](C)([NH2+]Cc3ccccc3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000008951892 554835104 /nfs/dbraw/zinc/83/51/04/554835104.db2.gz IVWQQIGMSITVFA-DCFHFQCYSA-N 1 0 463.530 4.862 10 0 JJAERO COc1cc([C@@H]2C[C@](C)([NH2+]Cc3ccccc3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000008951890 554835134 /nfs/dbraw/zinc/83/51/34/554835134.db2.gz IVWQQIGMSITVFA-CCLHPLFOSA-N 1 0 463.530 4.862 10 0 JJAERO CCOc1cc(C[NH2+]CCCN2CCCC2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000013727970 555601921 /nfs/dbraw/zinc/60/19/21/555601921.db2.gz CMVILFCIVKDDCQ-UHFFFAOYSA-N 1 0 475.427 4.837 10 0 JJAERO O=C(NCc1ccccc1F)c1ccc(N2CCC([NH2+]Cc3cccc(-n4cccn4)c3)CC2)cc1 ZINC000011786984 562957681 /nfs/dbraw/zinc/95/76/81/562957681.db2.gz CSTJYLSXUKZCDD-UHFFFAOYSA-N 1 0 483.591 4.700 10 0 JJAERO COc1ccc(C2=CC(=O)N(CCC[NH2+]C[C@H]3COc4ccccc4O3)c3ccccc3S2)cc1 ZINC000048533921 569846261 /nfs/dbraw/zinc/84/62/61/569846261.db2.gz PCPHGGTUVWULLX-QFIPXVFZSA-N 1 0 488.609 4.995 10 0 JJAERO CC(C)(C)OC(=O)N1CC[C@](C)(C[NH2+]C[C@]2(C)CCN(C(=O)OC(C)(C)C)C[C@H]2F)[C@H](F)C1 ZINC000257362228 570153824 /nfs/dbraw/zinc/15/38/24/570153824.db2.gz SHVNBRXOPBRFCM-IMWWXNSKSA-N 1 0 475.621 4.546 10 0 JJAERO Cc1ccc(C(=O)N2CC[NH+](C3CCCC3)CC2)c(C2CCN(Cc3ccc(F)cc3F)CC2)n1 ZINC000096247515 130002639 /nfs/dbraw/zinc/00/26/39/130002639.db2.gz QSAVUFGEWVJOHI-UHFFFAOYSA-N 1 0 482.619 4.748 10 0 JJAERO C/C(=C\c1ccccc1)C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1 ZINC000012325927 518445490 /nfs/dbraw/zinc/44/54/90/518445490.db2.gz URBHJHLVAJRXJU-JYACYGOOSA-N 1 0 474.601 4.729 10 0 JJAERO CC1CC[NH+](Cc2nnc(-c3cn(CC(=O)NCc4cccc(Cl)c4)c4ccccc34)o2)CC1 ZINC000033278791 521027438 /nfs/dbraw/zinc/02/74/38/521027438.db2.gz OTILZCMVKXWRCI-UHFFFAOYSA-N 1 0 477.996 4.893 10 0 JJAERO C[N@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccccc2-n2cccn2)CC1 ZINC000014990417 523417930 /nfs/dbraw/zinc/41/79/30/523417930.db2.gz CKSQSWPKJZOBNA-GDLZYMKVSA-N 1 0 479.628 4.863 10 0 JJAERO CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2cccn2-c2ncccn2)CC1 ZINC000014951623 523955533 /nfs/dbraw/zinc/95/55/33/523955533.db2.gz LAMAGRJRBXDLDL-SANMLTNESA-N 1 0 485.657 4.924 10 0 JJAERO Cc1ccc(C[NH+]2CCC([C@]3(Cc4ccccc4)NC(=O)N(CCc4ccccn4)C3=O)CC2)cc1C ZINC000014880539 524439068 /nfs/dbraw/zinc/43/90/68/524439068.db2.gz OWBHSICCRAQJQX-HKBQPEDESA-N 1 0 496.655 4.686 10 0 JJAERO Cc1ccc(C[NH+]2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N(C4CCCC4)C3=O)CC2)s1 ZINC000012198175 524439472 /nfs/dbraw/zinc/43/94/72/524439472.db2.gz YGVVMINEUBTCNC-SANMLTNESA-N 1 0 469.626 4.884 10 0 JJAERO Cc1ccc(C[NH+]2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(C4CCCC4)C3=O)CC2)s1 ZINC000012198170 524439586 /nfs/dbraw/zinc/43/95/86/524439586.db2.gz YGVVMINEUBTCNC-AREMUKBSSA-N 1 0 469.626 4.884 10 0 JJAERO Oc1cccc(CN2CCOc3ccc(C[NH+]4CCC(OCc5ccccc5)CC4)cc3C2)c1 ZINC000012278877 526358889 /nfs/dbraw/zinc/35/88/89/526358889.db2.gz KLYRQSCEPFVMBF-UHFFFAOYSA-N 1 0 458.602 4.968 10 0 JJAERO O=C1CCCN1CCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000013728005 526973732 /nfs/dbraw/zinc/97/37/32/526973732.db2.gz UKWNQSXTHOAXGQ-UHFFFAOYSA-N 1 0 451.792 4.784 10 0 JJAERO COc1cccc(NC(=O)CC[C@H]2C[N@H+](Cc3cccc4ccccc43)CC[C@H]2N2CCOCC2)c1 ZINC000019837503 555507840 /nfs/dbraw/zinc/50/78/40/555507840.db2.gz NGCTYTVPLQTVSV-ABYGYWHVSA-N 1 0 487.644 4.790 10 0 JJAERO CCOc1cccc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1OCc1ccccc1F ZINC000013730024 555602818 /nfs/dbraw/zinc/60/28/18/555602818.db2.gz ALLWINZSFYUASX-UHFFFAOYSA-N 1 0 479.581 4.661 10 0 JJAERO CCOc1cccc(C[NH2+]CCCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl ZINC000013730139 555603116 /nfs/dbraw/zinc/60/31/16/555603116.db2.gz PAQLGRDOQXWAQI-UHFFFAOYSA-N 1 0 482.437 4.767 10 0 JJAERO Cc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NCc5ccc6c(c5)OCO6)cc4c3)CC2)c1 ZINC000011970476 555873683 /nfs/dbraw/zinc/87/36/83/555873683.db2.gz CCWFYGMPOJVQIX-UHFFFAOYSA-N 1 0 498.579 4.884 10 0 JJAERO Cc1ccc2nc(OCc3cccc(F)c3)c(C[NH2+]C[C@H](c3cccnc3)N3CCOCC3)cc2c1 ZINC000019800259 556377107 /nfs/dbraw/zinc/37/71/07/556377107.db2.gz FWIVBRBHVWUTBM-MUUNZHRXSA-N 1 0 486.591 4.819 10 0 JJAERO COc1ccc(F)c(CN2CCOc3ccc(C[NH+]4CCC(Oc5cccnc5)CC4)cc3C2)c1 ZINC000011790694 562957671 /nfs/dbraw/zinc/95/76/71/562957671.db2.gz YZOPXCKIOURDSI-UHFFFAOYSA-N 1 0 477.580 4.667 10 0 JJAERO COCC[NH+]1CCC(Oc2cc3c(cc2OC)ncnc3Nc2cccc(Cl)c2F)CC1 ZINC000034800131 563115254 /nfs/dbraw/zinc/11/52/54/563115254.db2.gz VAGCDXKHNHUMSZ-UHFFFAOYSA-N 1 0 460.937 4.664 10 0 JJAERO Cc1ccc(NC(=O)c2cccc(CN3CC[NH+](C)CC3)c2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000065743052 569676633 /nfs/dbraw/zinc/67/66/33/569676633.db2.gz HIPOQAXTOUMJRW-UHFFFAOYSA-N 1 0 493.615 4.590 10 0 in-vitro JJAERO COc1cccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1OCc1ccc(C)cc1 ZINC000020874022 195235612 /nfs/dbraw/zinc/23/56/12/195235612.db2.gz XHCBHYSVGCNNGW-UHFFFAOYSA-N 1 0 475.618 4.830 10 0 JJAERO COC(=O)c1sc2nc(C[N@@H+]3CC[C@@H]4CCCC[C@H]4C3)ccc2c1NC(=O)c1ccoc1 ZINC000012242776 522436215 /nfs/dbraw/zinc/43/62/15/522436215.db2.gz QDMVVZBBTGBIRI-HOTGVXAUSA-N 1 0 453.564 4.940 10 0 JJAERO COc1cc(C[NH2+]CCCN2CCCC2=O)cc(Br)c1OCc1ccccc1Cl ZINC000013727455 522446670 /nfs/dbraw/zinc/44/66/70/522446670.db2.gz HZYYFODCIUWHCP-UHFFFAOYSA-N 1 0 481.818 4.792 10 0 JJAERO COc1ccc(NC(=O)CC[C@H]2C[N@H+](Cc3cccc4ccccc43)CC[C@H]2N2CCOCC2)cc1 ZINC000014881464 524483580 /nfs/dbraw/zinc/48/35/80/524483580.db2.gz VOJTVZTYISGSCR-ABYGYWHVSA-N 1 0 487.644 4.790 10 0 JJAERO O=C(c1ccccn1)N([C@H](Cc1ccccc1)C1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1)C1CC1 ZINC000012278568 526814279 /nfs/dbraw/zinc/81/42/79/526814279.db2.gz SQIUPMCAFYICEX-MUUNZHRXSA-N 1 0 497.639 4.981 10 0 JJAERO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1 ZINC000020476711 527311449 /nfs/dbraw/zinc/31/14/49/527311449.db2.gz XBAVKIXYMXLSCW-UHFFFAOYSA-N 1 0 488.440 4.976 10 0 JJAERO NC(=O)C1(N2CCCCC2)CC[NH+](CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1 ZINC000000608266 553711481 /nfs/dbraw/zinc/71/14/81/553711481.db2.gz QAZKXHSIKKNOHH-UHFFFAOYSA-N 1 0 481.084 4.773 10 0 world JJAERO CCOc1cc(C[NH2+]CCCn2ccnc2)cc(Br)c1OCc1ccccc1F ZINC000010314032 555679142 /nfs/dbraw/zinc/67/91/42/555679142.db2.gz OTBKXVOKFDPPGD-UHFFFAOYSA-N 1 0 462.363 4.942 10 0 JJAERO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1cccc(-c3ccco3)c1)CC2 ZINC000014532871 555820948 /nfs/dbraw/zinc/82/09/48/555820948.db2.gz XAZFYFRGNWLJEL-UHFFFAOYSA-N 1 0 472.589 4.593 10 0 JJAERO Cc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NCc5cccnc5)cc4c3)CC2)cc1 ZINC000015069886 555869480 /nfs/dbraw/zinc/86/94/80/555869480.db2.gz KBHOFEGPMUJOKM-UHFFFAOYSA-N 1 0 455.558 4.550 10 0 JJAERO COc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)c(C)c1C ZINC000012054896 555897899 /nfs/dbraw/zinc/89/78/99/555897899.db2.gz VUUYKTXSBKJMBN-WBYFNBFHSA-N 1 0 487.688 4.772 10 0 JJAERO C[C@@H](C[NH+]1CCC2(C[C@@H]2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1)c1ccccc1 ZINC000012155534 555927821 /nfs/dbraw/zinc/92/78/21/555927821.db2.gz GWUBCEPFUOALDO-BKCKMZINSA-N 1 0 457.662 4.750 10 0 JJAERO C[C@H](C[NH+]1CCC2(C[C@H]2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1)c1ccccc1 ZINC000012155552 555927829 /nfs/dbraw/zinc/92/78/29/555927829.db2.gz GWUBCEPFUOALDO-QTEINEATSA-N 1 0 457.662 4.750 10 0 JJAERO CN(C[C@H]1CCC[N@H+](C)C1)C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 ZINC000012024235 562958576 /nfs/dbraw/zinc/95/85/76/562958576.db2.gz CYZOFQAALVNCPI-KRWDZBQOSA-N 1 0 498.553 4.639 10 0 JJAERO O=C(N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(C2(C[NH+]3CCCC3)CC2)cc1)c1ccc(Cl)s1 ZINC000028822898 563081361 /nfs/dbraw/zinc/08/13/61/563081361.db2.gz GSQQRIKCCGDNLT-VQTJNVASSA-N 1 0 472.054 4.610 10 0 JJAERO Cc1cc(NC(=O)c2ccc3c(c2)CC[NH2+]C3)nn1Cc1cc(Cl)ccc1OCC(C)C ZINC000040953163 563160137 /nfs/dbraw/zinc/16/01/37/563160137.db2.gz ROVIYOLKVNVZKS-UHFFFAOYSA-N 1 0 452.986 4.826 10 0 JJAERO COC(=O)[C@@H]1CC(=O)N(OCc2ccc3ccccc3c2)C12CC[NH+](Cc1cc3ccccc3[nH]1)CC2 ZINC000072147912 569699717 /nfs/dbraw/zinc/69/97/17/569699717.db2.gz IOZKLVIZBVJRJR-SANMLTNESA-N 1 0 497.595 4.809 10 0 JJAERO CC(C)OC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000104982918 569847976 /nfs/dbraw/zinc/84/79/76/569847976.db2.gz YGLZZIDEEFVFIQ-WOJBJXKFSA-N 1 0 469.384 4.914 10 0 JJAERO CCOc1cc(C[NH2+]CCCN2CCCC2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000013727599 520711706 /nfs/dbraw/zinc/71/17/06/520711706.db2.gz XOASSXVGICNPNP-UHFFFAOYSA-N 1 0 479.390 4.668 10 0 JJAERO COc1ccc(C(=O)NCCCOc2cccc(C[NH+]3CCN(c4cccc(C)c4C)CC3)c2)cc1 ZINC000014884964 523695097 /nfs/dbraw/zinc/69/50/97/523695097.db2.gz WRRXMVKHNSHYKR-UHFFFAOYSA-N 1 0 487.644 4.833 10 0 JJAERO COc1ccc(CCN2C(=O)N[C@](C)(C3CC[NH+](Cc4ccccc4-c4ccco4)CC3)C2=O)cc1 ZINC000020455924 523946753 /nfs/dbraw/zinc/94/67/53/523946753.db2.gz TXQMOHSMLJDLLP-GDLZYMKVSA-N 1 0 487.600 4.720 10 0 JJAERO COc1ccc(CCN2C(=O)N[C@@](C)(C3CC[NH+](Cc4ccccc4-c4ccco4)CC3)C2=O)cc1 ZINC000020455922 523946877 /nfs/dbraw/zinc/94/68/77/523946877.db2.gz TXQMOHSMLJDLLP-LJAQVGFWSA-N 1 0 487.600 4.720 10 0 JJAERO CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CC[NH+](Cc1ccccc1F)CC2 ZINC000014885106 524022556 /nfs/dbraw/zinc/02/25/56/524022556.db2.gz KPXYPGBCADOXIV-RPWUZVMVSA-N 1 0 450.579 4.921 10 0 JJAERO COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1cc(-c2ccccc2)on1)C3 ZINC000014882618 524522160 /nfs/dbraw/zinc/52/21/60/524522160.db2.gz ZKMZYUFHZMZOQY-HXUWFJFHSA-N 1 0 498.608 4.817 10 0 JJAERO O=C(NC[C@H]1CCCO1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000046055522 526597646 /nfs/dbraw/zinc/59/76/46/526597646.db2.gz VIHPQNJLJMIWBM-RUZDIDTESA-N 1 0 466.025 4.850 10 0 JJAERO Cc1nc(N2CCC(C(=O)NC[C@@H](c3ccccc3)[NH+]3CCCCC3)CC2)nc2ccc(F)cc12 ZINC000014884026 526962711 /nfs/dbraw/zinc/96/27/11/526962711.db2.gz PSLWAPJBHJMXOM-SANMLTNESA-N 1 0 475.612 4.637 10 0 JJAERO OCCOc1ccc(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1 ZINC000014882360 527559021 /nfs/dbraw/zinc/55/90/21/527559021.db2.gz WQWFTTWYYZTLJW-VWLOTQADSA-N 1 0 466.585 4.956 10 0 JJAERO CCOc1cc(CNCCC[NH2+]CCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013732941 555604843 /nfs/dbraw/zinc/60/48/43/555604843.db2.gz UBUFIVXKWUOXPJ-UHFFFAOYSA-N 1 0 461.817 4.686 10 0 JJAERO COc1ccc(-c2nc3cc(SC)ccc3cc2CN(CC[NH+](C)C)C(=O)[C@@H]2CCCO2)cc1 ZINC000012243273 555946700 /nfs/dbraw/zinc/94/67/00/555946700.db2.gz MQKCQEBDRQHODR-VWLOTQADSA-N 1 0 479.646 4.702 10 0 JJAERO O=c1c2c(ncn1Cc1cnc3ccccc3c1)sc1c2CC[C@@H]([NH2+]Cc2c(F)cccc2F)C1 ZINC000023129129 556018426 /nfs/dbraw/zinc/01/84/26/556018426.db2.gz VYVXJGZUTOWIFA-GOSISDBHSA-N 1 0 488.563 4.980 10 0 JJAERO CC1=C[C@@H](C[NH+]2CCN(c3ccccc3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 ZINC000035442737 560079550 /nfs/dbraw/zinc/07/95/50/560079550.db2.gz MDYOLMXLCPZUIW-LSQMVHIFSA-N 1 0 474.653 4.689 10 0 JJAERO COc1ccc(-n2c3ccccc3c(=O)n2CCCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000033754357 563110785 /nfs/dbraw/zinc/11/07/85/563110785.db2.gz PQUOXFMVMMJVCE-UHFFFAOYSA-N 1 0 474.580 4.542 10 0 in-man JJAERO Cc1nn(C)cc1C[N@H+](C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)no2)CC1 ZINC000020905886 195245045 /nfs/dbraw/zinc/24/50/45/195245045.db2.gz ULTVPXSIKFKILV-MUUNZHRXSA-N 1 0 497.643 4.979 10 0 JJAERO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874874 195235635 /nfs/dbraw/zinc/23/56/35/195235635.db2.gz WAVYDLSGHUHDJE-UHFFFAOYSA-N 1 0 489.037 4.606 10 0 JJAERO CC(C)OC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146369 519771887 /nfs/dbraw/zinc/77/18/87/519771887.db2.gz YGLZZIDEEFVFIQ-PMACEKPBSA-N 1 0 469.384 4.914 10 0 JJAERO CCOc1c(Br)cc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc1Br ZINC000020476699 520591802 /nfs/dbraw/zinc/59/18/02/520591802.db2.gz PNVRNBBBLOAPCW-UHFFFAOYSA-N 1 0 473.205 4.960 10 0 JJAERO Cc1nc(N2CCC(C(=O)NC[C@H](c3ccccc3)[NH+]3CCCCC3)CC2)nc2ccc(F)cc12 ZINC000014884024 526963425 /nfs/dbraw/zinc/96/34/25/526963425.db2.gz PSLWAPJBHJMXOM-AREMUKBSSA-N 1 0 475.612 4.637 10 0 JJAERO O=C1N(CCCc2cccnc2)C(=O)C2(CC[NH+](C[C@@H]3CC=CCC3)CC2)N1Cc1ccccc1 ZINC000014746621 527038005 /nfs/dbraw/zinc/03/80/05/527038005.db2.gz YQOBQVOGPBNQIJ-RUZDIDTESA-N 1 0 472.633 4.670 10 0 JJAERO O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(C(=O)OC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cc1 ZINC000020508571 527632635 /nfs/dbraw/zinc/63/26/35/527632635.db2.gz XBAQBIMPXREJQJ-LLPZWECASA-N 1 0 477.630 4.634 10 0 JJAERO COc1cc([C@H]2C[C@@](C)([NH2+]Cc3ccccc3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000008951888 554835120 /nfs/dbraw/zinc/83/51/20/554835120.db2.gz IVWQQIGMSITVFA-HRFSGMKKSA-N 1 0 463.530 4.862 10 0 JJAERO COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc(F)cc3)CC2)[N@H+](C)Cc2ccccn2)c1 ZINC000011791107 555827548 /nfs/dbraw/zinc/82/75/48/555827548.db2.gz KWEFBYZQVOBQIN-MHZLTWQESA-N 1 0 461.581 4.825 10 0 JJAERO C[C@@H](C[NH+]1CCC(O)(c2ccc3oc(C(=O)NCc4ccccn4)cc3c2)CC1)c1ccccc1 ZINC000015068411 555868377 /nfs/dbraw/zinc/86/83/77/555868377.db2.gz RRDCSEMHNJRCEV-NRFANRHFSA-N 1 0 469.585 4.845 10 0 JJAERO O=c1c2c(ncn1Cc1cnc3ccccc3c1)sc1c2CC[C@H]([NH2+]Cc2c(F)cccc2F)C1 ZINC000023129130 556018449 /nfs/dbraw/zinc/01/84/49/556018449.db2.gz VYVXJGZUTOWIFA-SFHVURJKSA-N 1 0 488.563 4.980 10 0 JJAERO O=C1OCC[C@@H]1C1(O)CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000000607904 562918678 /nfs/dbraw/zinc/91/86/78/562918678.db2.gz PRGQOVDEZVJQJK-SFHVURJKSA-N 1 0 459.011 4.723 10 0 in-man JJAERO COc1cccc2ccc(C[NH+]3CCC4(CC3)c3ccccc3[C@@H](NC(=O)c3ccccc3)[C@@H]4O)nc21 ZINC000012080189 562959199 /nfs/dbraw/zinc/95/91/99/562959199.db2.gz BFZZIWCZWGJELH-WDYNHAJCSA-N 1 0 493.607 4.623 10 0 JJAERO O=C(Nc1ccc2c(c1)C(=O)N(CCC1CC[NH+](Cc3ccccc3)CC1)C2=O)c1ccccc1 ZINC000000598356 193858078 /nfs/dbraw/zinc/85/80/78/193858078.db2.gz JEXADSKXZBGTNK-UHFFFAOYSA-N 1 0 467.569 4.837 10 0 JJAERO C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000014884948 523186900 /nfs/dbraw/zinc/18/69/00/523186900.db2.gz VJIGPDUXPFSGHR-UHFFFAOYSA-N 1 0 489.641 4.963 10 0 JJAERO Cn1c(CC[NH2+]C2CCN(c3ccc(NC(=O)c4ccccc4F)cc3)CC2)nc2ccccc21 ZINC000012245401 527050836 /nfs/dbraw/zinc/05/08/36/527050836.db2.gz XUMYAWNVTZXMPT-UHFFFAOYSA-N 1 0 471.580 4.766 10 0 JJAERO O=C1CCCN1CCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013727567 555601542 /nfs/dbraw/zinc/60/15/42/555601542.db2.gz HGBOJCNPWDKSHT-UHFFFAOYSA-N 1 0 451.792 4.784 10 0 JJAERO O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CC[NH+](CC4CCCCC4)CC3)ccc2o1 ZINC000012034262 555887924 /nfs/dbraw/zinc/88/79/24/555887924.db2.gz UTOKGPBESPRLLI-UHFFFAOYSA-N 1 0 490.600 4.955 10 0 JJAERO C[C@H](C[NH+]1CCC2(C[C@@H]2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1)c1ccccc1 ZINC000012155539 555927835 /nfs/dbraw/zinc/92/78/35/555927835.db2.gz GWUBCEPFUOALDO-LOQNRGMCSA-N 1 0 457.662 4.750 10 0 JJAERO O=C1OCC[C@H]1C1(O)CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000003598305 562927318 /nfs/dbraw/zinc/92/73/18/562927318.db2.gz PRGQOVDEZVJQJK-GOSISDBHSA-N 1 0 459.011 4.723 10 0 in-man JJAERO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC ZINC000028367631 563062120 /nfs/dbraw/zinc/06/21/20/563062120.db2.gz VDXVZNVQLLIYRU-UHFFFAOYSA-N 1 0 453.370 4.718 10 0 JJAERO CCC[NH+]1CCN(c2nn3c(nc(-c4ccc(OC)c(O)c4)c3NC3CCCCCC3)s2)CC1 ZINC000064746086 569625189 /nfs/dbraw/zinc/62/51/89/569625189.db2.gz WFHUCAVZBWKGJT-UHFFFAOYSA-N 1 0 484.670 4.839 10 0 JJAERO COc1cccc(C[NH+]2CCC(c3nc(C)ccc3C(=O)NCc3ccccc3F)CC2)c1OC ZINC000034725859 569652766 /nfs/dbraw/zinc/65/27/66/569652766.db2.gz UUFIVKSVYMBYMO-UHFFFAOYSA-N 1 0 477.580 4.856 10 0 JJAERO C[NH+]1CCN(c2nc(-c3ccccc3)nc3c2CN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC3)CC1 ZINC000035829567 569713090 /nfs/dbraw/zinc/71/30/90/569713090.db2.gz QEAOWVVYLOMYLP-UHFFFAOYSA-N 1 0 497.430 4.792 10 0 JJAERO CC[NH+](CC)CCNC(=O)/C=C/c1cccc(OC)c1OCc1ccc(Br)cc1 ZINC000048545367 569846380 /nfs/dbraw/zinc/84/63/80/569846380.db2.gz AHFJSKHVQMGWME-SDNWHVSQSA-N 1 0 461.400 4.508 10 0 JJAERO Cc1ccc(F)c(CN2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n43)C[C@H]2C)c1 ZINC000230124352 570045270 /nfs/dbraw/zinc/04/52/70/570045270.db2.gz PAYQMSAQPWMZAM-GOSISDBHSA-N 1 0 456.525 4.696 10 0 JJAERO Cc1cc2nc(N3CCC([NH+]4CCC([C@@H](O)Cc5ccccc5)CC4)CC3)nc(C)c2cc1C ZINC000020862286 195233684 /nfs/dbraw/zinc/23/36/84/195233684.db2.gz IOCHMDPXILUKOU-NDEPHWFRSA-N 1 0 458.650 4.839 10 0 JJAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc1OCC ZINC000020932366 195251931 /nfs/dbraw/zinc/25/19/31/195251931.db2.gz DKDMKOXCACZWKO-UHFFFAOYSA-N 1 0 452.389 4.986 10 0 JJAERO COc1cc(CN2C(=O)CC[C@@H]3C[N@@H+](C/C(Cl)=C/c4ccccc4)CC[C@@H]32)cc(OC)c1OC ZINC000020452222 522364563 /nfs/dbraw/zinc/36/45/63/522364563.db2.gz WPZPCVHFVBYGIQ-XIKSMFTRSA-N 1 0 485.024 4.805 10 0 JJAERO COC(=O)[C@@H]1CCC[N@@H+]1C1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1 ZINC000014986382 523693982 /nfs/dbraw/zinc/69/39/82/523693982.db2.gz PLRCJKZUQRWVDR-SANMLTNESA-N 1 0 463.622 4.644 10 0 JJAERO Cc1ccc(C)c(C[N@@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NCc2cccnc2)c1 ZINC000012246330 524103958 /nfs/dbraw/zinc/10/39/58/524103958.db2.gz ARYJGSMRVDNYOY-RDGATRHJSA-N 1 0 471.630 4.626 10 0 JJAERO Cc1c(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1Cc1ccccc1Cl ZINC000020476715 525725004 /nfs/dbraw/zinc/72/50/04/525725004.db2.gz HWFVNJYXMALXMD-UHFFFAOYSA-N 1 0 468.022 4.631 10 0 JJAERO OCCOc1ccc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1 ZINC000014882359 527558832 /nfs/dbraw/zinc/55/88/32/527558832.db2.gz WQWFTTWYYZTLJW-RUZDIDTESA-N 1 0 466.585 4.956 10 0 JJAERO O=C1CCCN1CCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013727576 555601645 /nfs/dbraw/zinc/60/16/45/555601645.db2.gz SJQXTRPKOBABOP-UHFFFAOYSA-N 1 0 451.792 4.784 10 0 JJAERO Cc1c(C[NH2+]CCSc2nnnn2C)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315590 555682278 /nfs/dbraw/zinc/68/22/78/555682278.db2.gz HMMAARNGGHTDCT-UHFFFAOYSA-N 1 0 461.422 4.710 10 0 JJAERO Brc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1 ZINC000010475411 555718883 /nfs/dbraw/zinc/71/88/83/555718883.db2.gz VNOBQQVLQRMDTE-UHFFFAOYSA-N 1 0 496.434 4.886 10 0 JJAERO COc1cccc(C[C@H](C2CCN(C(=O)c3ccc(F)cc3)CC2)[N@H+](C)Cc2ccccn2)c1 ZINC000011791108 555827530 /nfs/dbraw/zinc/82/75/30/555827530.db2.gz KWEFBYZQVOBQIN-HHHXNRCGSA-N 1 0 461.581 4.825 10 0 JJAERO COc1ccc(-c2nc3cc(SC)ccc3cc2CN(CC[NH+](C)C)C(=O)[C@H]2CCCO2)cc1 ZINC000012243274 555946749 /nfs/dbraw/zinc/94/67/49/555946749.db2.gz MQKCQEBDRQHODR-RUZDIDTESA-N 1 0 479.646 4.702 10 0 JJAERO CC(C)c1ccc(C[NH+]2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n43)CC2)cc1 ZINC000034675382 569641131 /nfs/dbraw/zinc/64/11/31/569641131.db2.gz RLHHPFFTEWGJCR-UHFFFAOYSA-N 1 0 452.562 4.983 10 0 JJAERO COc1ccc(C(=O)N(c2ccc(OC)cc2)C2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)cc1 ZINC000034682775 569644158 /nfs/dbraw/zinc/64/41/58/569644158.db2.gz DZTINFWIWVEWBM-UHFFFAOYSA-N 1 0 488.584 4.786 10 0 JJAERO CC(C)OC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000104982922 569847973 /nfs/dbraw/zinc/84/79/73/569847973.db2.gz YGLZZIDEEFVFIQ-VQTJNVASSA-N 1 0 469.384 4.914 10 0 JJAERO CCOc1cc(C[NH2+]CCCN2CCOCC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874689 195235659 /nfs/dbraw/zinc/23/56/59/195235659.db2.gz PPKGNZMBZYRKJY-UHFFFAOYSA-N 1 0 477.443 4.547 10 0 JJAERO COc1cccc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1OCc1ccc(F)cc1Cl ZINC000020876291 195236159 /nfs/dbraw/zinc/23/61/59/195236159.db2.gz VKOLJEXIRAMUBK-UHFFFAOYSA-N 1 0 499.999 4.924 10 0 JJAERO Brc1cc(C[NH2+]CCCN2CCOCC2)cc(Br)c1OCc1ccccc1 ZINC000020477838 518205867 /nfs/dbraw/zinc/20/58/67/518205867.db2.gz RHZXQISOUZCOGD-UHFFFAOYSA-N 1 0 498.259 4.603 10 0 JJAERO CC(C)OC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146368 519773943 /nfs/dbraw/zinc/77/39/43/519773943.db2.gz YGLZZIDEEFVFIQ-UXHICEINSA-N 1 0 469.384 4.914 10 0 JJAERO Cc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)N(C)CCc5ccccn5)cc4c3)CC2)cc1 ZINC000014995700 524440229 /nfs/dbraw/zinc/44/02/29/524440229.db2.gz WDCNRFHTVNXCCO-UHFFFAOYSA-N 1 0 483.612 4.935 10 0 JJAERO COc1ccc(NC(=O)c2cc3cc(C4(O)CC[NH+](Cc5ccco5)CC4)ccc3o2)cc1OC ZINC000014971348 524629567 /nfs/dbraw/zinc/62/95/67/524629567.db2.gz UHTPTLZIGMAAHT-UHFFFAOYSA-N 1 0 476.529 4.779 10 0 JJAERO CC(=O)c1ccc(NC(=O)C2CC[NH+](Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1 ZINC000009251622 555025966 /nfs/dbraw/zinc/02/59/66/555025966.db2.gz OUZYMNVLIYWHFH-UHFFFAOYSA-N 1 0 467.573 4.716 10 0 JJAERO COc1cc(Cl)cc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1OCc1ccccc1 ZINC000010475408 555718931 /nfs/dbraw/zinc/71/89/31/555718931.db2.gz VIGMOMPCPVUVMG-UHFFFAOYSA-N 1 0 482.009 4.785 10 0 JJAERO C[N@H+](Cc1cccs1)Cc1ccc(OCC[C@H]2CCCCN2C(=O)c2cnsn2)cc1 ZINC000020255572 555743807 /nfs/dbraw/zinc/74/38/07/555743807.db2.gz OSASYMNLXMKFIY-LJQANCHMSA-N 1 0 456.637 4.695 10 0 JJAERO Cc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NCCc5ccccc5F)cc4c3)CC2)o1 ZINC000015005065 555849891 /nfs/dbraw/zinc/84/98/91/555849891.db2.gz RBHHDAMUPXGZHQ-UHFFFAOYSA-N 1 0 476.548 4.929 10 0 JJAERO COc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)c(C)c1C ZINC000012054894 555897880 /nfs/dbraw/zinc/89/78/80/555897880.db2.gz VUUYKTXSBKJMBN-NRTJEHLZSA-N 1 0 487.688 4.772 10 0 JJAERO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000022936237 555989103 /nfs/dbraw/zinc/98/91/03/555989103.db2.gz ZSTUEFMNKGZZBY-LJQANCHMSA-N 1 0 451.380 4.750 10 0 JJAERO C[NH+](C)CCCNC(=O)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 ZINC000008855135 562955168 /nfs/dbraw/zinc/95/51/68/562955168.db2.gz CELHVNGSELGNMX-OQKWZONESA-N 1 0 496.405 4.548 10 0 JJAERO CN(C[C@@H]1CCC[N@H+](C)C1)C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 ZINC000012024230 562958528 /nfs/dbraw/zinc/95/85/28/562958528.db2.gz CYZOFQAALVNCPI-QGZVFWFLSA-N 1 0 498.553 4.639 10 0 JJAERO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CC[NH+](C)CC4)cc3)nnc2c1 ZINC000028702854 563074784 /nfs/dbraw/zinc/07/47/84/563074784.db2.gz LRRYSZJODUIJIM-UHFFFAOYSA-N 1 0 482.632 4.987 10 0 JJAERO CCCCCCCCCCCCCCC[C@H](O)[C@@H]([NH3+])CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000060070442 717131941 /nfs/dbraw/zinc/13/19/41/717131941.db2.gz GSEOJHIBPQRSNH-GOTSBHOMSA-O 1 0 467.652 4.996 10 0 JJAERO Cc1cc(-c2ccc(C[NH2+]CCSc3nnnn3-c3ccccc3)o2)ccc1Br ZINC000020875860 195236180 /nfs/dbraw/zinc/23/61/80/195236180.db2.gz CNZUZAGMTXYOHG-UHFFFAOYSA-N 1 0 470.396 4.875 10 0 JJAERO CC(C)C[C@]1(C2CC[NH+](Cc3ccc4nsnc4c3)CC2)NC(=O)N(CCc2cccs2)C1=O ZINC000020453829 519425196 /nfs/dbraw/zinc/42/51/96/519425196.db2.gz JOACDJAVFPCJEC-RUZDIDTESA-N 1 0 497.690 4.544 10 0 JJAERO COc1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)N3CCC(Cc4ccccc4)CC3)no2)cc1 ZINC000008623723 523109050 /nfs/dbraw/zinc/10/90/50/523109050.db2.gz XPCGVKMAPCEGFU-UIOOFZCWSA-N 1 0 487.644 4.990 10 0 JJAERO COc1cnc([C@@H]2CCCc3c4[nH]c5c(cccc5O)c4c(OC)c[n+]32)c2[nH]c3c(cccc3O)c21 ZINC000014655546 524908155 /nfs/dbraw/zinc/90/81/55/524908155.db2.gz UFGLDKPJSVKHMA-KRWDZBQOSA-O 1 0 481.532 4.992 10 0 JJAERO Cc1ccsc1CN(Cc1nc(C(=O)NCC[NH+](C)C)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036065390 525844108 /nfs/dbraw/zinc/84/41/08/525844108.db2.gz SKTJNLBEHYXCMS-UHFFFAOYSA-N 1 0 480.556 4.557 10 0 JJAERO CCN1C(=O)N(C)C(=O)C12CC[NH+](Cc1cc3oc(C)c(-c4ccccc4)c3cc1OC)CC2 ZINC000014533628 555821905 /nfs/dbraw/zinc/82/19/05/555821905.db2.gz DPNSZVJGVVWTLF-UHFFFAOYSA-N 1 0 461.562 4.665 10 0 JJAERO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](CCc1ccccc1)CC2 ZINC000014533823 555822249 /nfs/dbraw/zinc/82/22/49/555822249.db2.gz JQOVXJPMLSJBMO-UHFFFAOYSA-N 1 0 485.628 4.718 10 0 JJAERO COc1ccc(NC(=O)c2cc3cc(C4(O)CC[NH+](Cc5cccnc5)CC4)ccc3o2)cc1OC ZINC000014989965 555842264 /nfs/dbraw/zinc/84/22/64/555842264.db2.gz YMSGUKMOEHWKMN-UHFFFAOYSA-N 1 0 487.556 4.581 10 0 JJAERO C[C@@H](CNC(=O)c1cn2ccccc2n1)Oc1ccc(C[N@H+](C)Cc2ccc3ncccc3c2)cc1 ZINC000012151146 555923418 /nfs/dbraw/zinc/92/34/18/555923418.db2.gz ZRTFXWHEWHGAQB-NRFANRHFSA-N 1 0 479.584 4.712 10 0 JJAERO Cc1ccn(CC(=O)N(CC[NH+](C)C)Cc2cc3cc4c(cc3nc2-c2cccc(C)c2)CCC4)n1 ZINC000012152441 555926471 /nfs/dbraw/zinc/92/64/71/555926471.db2.gz PUIAUODFKVWTNK-UHFFFAOYSA-N 1 0 481.644 4.794 10 0 JJAERO COc1ccc2ccccc2c1C[N@@H+]1C[C@@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NC(C)C ZINC000012162174 555931283 /nfs/dbraw/zinc/93/12/83/555931283.db2.gz WFYYCUDTNXYNLU-CYFREDJKSA-N 1 0 474.630 4.985 10 0 JJAERO Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC[NH+]1CCCC1)C(=O)CC(C)C ZINC000035774545 569710832 /nfs/dbraw/zinc/71/08/32/569710832.db2.gz UMJMYSXYXWRVHB-UHFFFAOYSA-N 1 0 455.668 4.556 10 0 JJAERO Cc1cc(Br)ccc1-c1ccc(C[NH2+]CCSc2nnnn2-c2ccccc2)o1 ZINC000020875983 195235998 /nfs/dbraw/zinc/23/59/98/195235998.db2.gz ZWSAOJXNSHEDPU-UHFFFAOYSA-N 1 0 470.396 4.875 10 0 JJAERO COc1cc(C[NH2+]CCN(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876380 195236030 /nfs/dbraw/zinc/23/60/30/195236030.db2.gz PMJOEGHAPQDBTL-UHFFFAOYSA-N 1 0 462.215 4.995 10 0 JJAERO C/C(=C\c1ccccc1)C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4CCCO4)cc3c2)CC1 ZINC000012325931 518443771 /nfs/dbraw/zinc/44/37/71/518443771.db2.gz URBHJHLVAJRXJU-KZTQLJDNSA-N 1 0 474.601 4.729 10 0 JJAERO CC(C)C[C@@]1(C2CC[NH+](Cc3ccc4nsnc4c3)CC2)NC(=O)N(CCc2cccs2)C1=O ZINC000020453827 519288054 /nfs/dbraw/zinc/28/80/54/519288054.db2.gz JOACDJAVFPCJEC-VWLOTQADSA-N 1 0 497.690 4.544 10 0 JJAERO CCO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CC[NH+](Cc1ccc3c(c1)CCO3)CC2 ZINC000012327319 520588189 /nfs/dbraw/zinc/58/81/89/520588189.db2.gz GVWJANKUHNVOOD-SXOMAYOGSA-N 1 0 472.585 4.638 10 0 JJAERO O=C(CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCN(c2nc3ccccc3s2)CC1 ZINC000020452768 526496802 /nfs/dbraw/zinc/49/68/02/526496802.db2.gz NAMZXTBVBVFSDZ-SANMLTNESA-N 1 0 498.652 4.971 10 0 JJAERO O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)C[C@H]([NH2+]Cc1nc2ccccc2s1)CC3 ZINC000014958062 527460377 /nfs/dbraw/zinc/46/03/77/527460377.db2.gz APWDBWSJPCCMFJ-QGZVFWFLSA-N 1 0 476.602 4.902 10 0 JJAERO COc1cc([C@H]2C[C@](C)([NH2+]Cc3ccccc3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000008951887 554835112 /nfs/dbraw/zinc/83/51/12/554835112.db2.gz IVWQQIGMSITVFA-NFQMXDRXSA-N 1 0 463.530 4.862 10 0 JJAERO CCOc1cccc(C[NH2+]CCCN2CCOCC2)c1OCc1ccc(Cl)cc1Cl ZINC000013736681 555606362 /nfs/dbraw/zinc/60/63/62/555606362.db2.gz PUXVZWUDQLFMLL-UHFFFAOYSA-N 1 0 453.410 4.783 10 0 JJAERO Cn1nnnc1SCCC[NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000010315670 555682233 /nfs/dbraw/zinc/68/22/33/555682233.db2.gz PEGQPRJFMKCOQB-UHFFFAOYSA-N 1 0 461.422 4.792 10 0 JJAERO Clc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1 ZINC000010475412 555718827 /nfs/dbraw/zinc/71/88/27/555718827.db2.gz KEBORQGJWPYIMR-UHFFFAOYSA-N 1 0 451.983 4.777 10 0 JJAERO CCOc1cc(C[N@@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3cccc(C(F)(F)F)c3)C2)ccc1O ZINC000014999782 555844272 /nfs/dbraw/zinc/84/42/72/555844272.db2.gz QPZNRZNFAVCMLF-CTNGQTDRSA-N 1 0 462.512 4.823 10 0 JJAERO CN(CCc1ccccn1)C(=O)c1cc2cc(C3(O)CC[NH+](Cc4cccc(F)c4)CC3)ccc2o1 ZINC000015004737 555849489 /nfs/dbraw/zinc/84/94/89/555849489.db2.gz UETCRFJFAZEEHD-UHFFFAOYSA-N 1 0 487.575 4.765 10 0 JJAERO COC(=O)CC[C@H]1C[N@H+](Cc2ccc(SC)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000011912798 555862005 /nfs/dbraw/zinc/86/20/05/555862005.db2.gz FBPYHHRQVPUPGU-WIOPSUGQSA-N 1 0 485.669 4.514 10 0 JJAERO CCC(CC)C[NH+]1CCC(O)(c2ccc3oc(C(=O)N(C)CCc4ccccn4)cc3c2)CC1 ZINC000012148961 555920602 /nfs/dbraw/zinc/92/06/02/555920602.db2.gz NOZPAWXGUPZDFZ-UHFFFAOYSA-N 1 0 463.622 4.862 10 0 JJAERO C[C@@H](C[NH+]1CCC2(C[C@H]2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1)c1ccccc1 ZINC000012155547 555927853 /nfs/dbraw/zinc/92/78/53/555927853.db2.gz GWUBCEPFUOALDO-YXOYLGGTSA-N 1 0 457.662 4.750 10 0 JJAERO COc1ccc(CN2CCOc3ccc(C[NH+]4CCC(Oc5cccnc5)CC4)cc3C2)cc1C ZINC000011786237 562957645 /nfs/dbraw/zinc/95/76/45/562957645.db2.gz CCQAXMHSLFDNOR-UHFFFAOYSA-N 1 0 473.617 4.837 10 0 JJAERO Cc1ccc(/C=C/C(=O)NCCCCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000022463332 563017016 /nfs/dbraw/zinc/01/70/16/563017016.db2.gz DVYCNKDRINREMB-WUKNDPDISA-N 1 0 468.645 4.707 10 0 in-man JJAERO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1OC ZINC000028383460 563063134 /nfs/dbraw/zinc/06/31/34/563063134.db2.gz JNVVQHWROQGUET-UHFFFAOYSA-N 1 0 453.370 4.718 10 0 JJAERO O=C(NC1CCCCC1)N1CCC([NH+]2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)CC1 ZINC000034912479 569671775 /nfs/dbraw/zinc/67/17/75/569671775.db2.gz AWQZTACIQPLGBP-UHFFFAOYSA-N 1 0 494.724 4.686 10 0 JJAERO COC(=O)[C@H]1CC(=O)N(OCc2ccc3ccccc3c2)C12CC[NH+](Cc1cc3ccccc3[nH]1)CC2 ZINC000072147913 569699744 /nfs/dbraw/zinc/69/97/44/569699744.db2.gz IOZKLVIZBVJRJR-AREMUKBSSA-N 1 0 497.595 4.809 10 0 JJAERO CC(=O)Nc1cc(C(=O)NCC[N@@H+](C)Cc2ccccc2)ccc1Sc1ccc(F)cc1 ZINC000003048818 194218120 /nfs/dbraw/zinc/21/81/20/194218120.db2.gz GVQYSXFXOSUPLQ-UHFFFAOYSA-N 1 0 451.567 4.797 10 0 JJAERO Cc1cc2nc(N3CCC([NH+]4CCC([C@H](O)Cc5ccccc5)CC4)CC3)nc(C)c2cc1C ZINC000020862289 195233503 /nfs/dbraw/zinc/23/35/03/195233503.db2.gz IOCHMDPXILUKOU-MUUNZHRXSA-N 1 0 458.650 4.839 10 0 JJAERO COc1cc(C[N@@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3cccnc3)C2)ccc1OCc1ccccc1 ZINC000014991955 522398872 /nfs/dbraw/zinc/39/88/72/522398872.db2.gz BDORAIHDKCZDAF-FTJBHMTQSA-N 1 0 471.601 4.682 10 0 JJAERO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](C1Cc3ccccc3C1)CC2 ZINC000014742817 523290327 /nfs/dbraw/zinc/29/03/27/523290327.db2.gz ZKMSCYQOGTVZHL-UHFFFAOYSA-N 1 0 497.639 4.643 10 0 JJAERO CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[N@H+](CC(c1ccccc1)c1ccccc1)CC2 ZINC000014747770 524032474 /nfs/dbraw/zinc/03/24/74/524032474.db2.gz SXLSNFPVZPMXJN-UHFFFAOYSA-N 1 0 464.613 4.823 10 0 JJAERO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](Cc3ccc(C)cc3)C2)cc1 ZINC000012246347 525108460 /nfs/dbraw/zinc/10/84/60/525108460.db2.gz BLPQQFJEWLCSPN-FTJBHMTQSA-N 1 0 486.641 4.703 10 0 JJAERO O=C1N(CCCc2cccnc2)C(=O)C2(CC[NH+](Cc3ccc(F)cc3)CC2)N1Cc1ccccc1 ZINC000014741067 527037631 /nfs/dbraw/zinc/03/76/31/527037631.db2.gz TZDBLDGBSZXXDH-UHFFFAOYSA-N 1 0 486.591 4.653 10 0 JJAERO COc1cc(C[NH2+]CCCN2CCCC2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013727452 555601249 /nfs/dbraw/zinc/60/12/49/555601249.db2.gz VYFBNPUHYSNLFV-UHFFFAOYSA-N 1 0 481.818 4.792 10 0 JJAERO Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CC[NH+](C)CC5)c4)cc3)c(C)c2)o1 ZINC000013805066 555622976 /nfs/dbraw/zinc/62/29/76/555622976.db2.gz NLGSHZDQUKRUEL-UHFFFAOYSA-N 1 0 483.572 4.730 10 0 JJAERO CCN1CCC[C@H]1C[NH2+]Cc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000022936239 555988948 /nfs/dbraw/zinc/98/89/48/555988948.db2.gz ZSTUEFMNKGZZBY-IBGZPJMESA-N 1 0 451.380 4.750 10 0 JJAERO OCCN1CC[NH+](CCC[C@H]2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000023358283 563020111 /nfs/dbraw/zinc/02/01/11/563020111.db2.gz BJWAPFORUPUXRJ-SFHVURJKSA-N 1 0 454.533 4.831 10 0 in-man JJAERO