smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1cc2c(cc1C)nc1cc(C)c(NN=C3C=CC(=O)C=C3)cc1[n+]2-c1ccccc1 ZINC000003846897 194364384 /nfs/dbraw/zinc/36/43/84/194364384.db2.gz SFHWNMLVXWQZPI-UHFFFAOYSA-O 1 0 476.604 7.249 40 10 JKCBRO CC[NH+](CC)CC1=C(C)C(=NNc2ccc(-c3ccc(N)c(OC)c3)cc2OC)C(=O)C(C)=C1 ZINC000005389840 520743877 /nfs/dbraw/zinc/74/38/77/520743877.db2.gz TTXQYGQKRNBEHG-QVIHXGFCSA-N 1 0 462.594 6.533 40 10 JKCBRO COc1ccc(C(=O)c2ccc(N[N+](=O)c3ccc(C(=O)c4ccc(OC)cc4)cc3)cc2)cc1 ZINC000005742463 523781795 /nfs/dbraw/zinc/78/17/95/523781795.db2.gz YUHAZNCFYKSPDM-FLWNBWAVSA-N 1 0 466.493 6.092 40 10 JKCBRO CN1c2ccccc2C(C)(C)C1=CC=Cc1c2sc(-c3ccccc3)c([O-])[n+]2c2ccccc2[n+]1C ZINC000016693734 524035299 /nfs/dbraw/zinc/03/52/99/524035299.db2.gz HFVIMRXQQCQFLN-UHFFFAOYSA-O 1 0 491.660 6.162 40 10 JKCBRO CC[NH+](CC)CC1=C(C)C(=NNc2ccc(-c3ccc(N)c(OC)c3)cc2OC)C(=O)C(C)=C1 ZINC000017106774 556216984 /nfs/dbraw/zinc/21/69/84/556216984.db2.gz TTXQYGQKRNBEHG-FLWNBWAVSA-N 1 0 462.594 6.533 40 10 JKCBRO CCN(CC)c1ccc2nc3ccc(NN=C4C(=O)C=Cc5ccccc54)cc3[n+](-c3ccccc3)c2c1 ZINC000018021781 556277132 /nfs/dbraw/zinc/27/71/32/556277132.db2.gz JTSDRRPLYLEARG-UHFFFAOYSA-O 1 0 498.610 7.785 40 10 JKCBRO COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ccc(OC)cc4O)C=C3C)nc2c1 ZINC000072321003 560077675 /nfs/dbraw/zinc/07/76/75/560077675.db2.gz RRJUARBAJDTDEV-FIXSFTCYSA-N 1 0 491.632 5.251 40 10 biogenic,in-vitro JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1Cl ZINC000223225747 569904071 /nfs/dbraw/zinc/90/40/71/569904071.db2.gz VPFDIFALVYQBNZ-DNQXCXABSA-N 1 0 468.070 5.067 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(Cl)c1 ZINC000223226135 569904093 /nfs/dbraw/zinc/90/40/93/569904093.db2.gz JZTGXIUWPMQKRU-BJKOFHAPSA-N 1 0 468.070 5.067 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(Cl)cc1 ZINC000223226341 569904155 /nfs/dbraw/zinc/90/41/55/569904155.db2.gz TWUNRCCZWRCVIQ-RPWUZVMVSA-N 1 0 468.070 5.067 40 10 JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1c(C)cc(C)cc1C ZINC000223231186 569904308 /nfs/dbraw/zinc/90/43/08/569904308.db2.gz CVKDORBUBPYWBA-XNMGPUDCSA-N 1 0 475.706 5.339 40 10 JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1C ZINC000223232351 569904371 /nfs/dbraw/zinc/90/43/71/569904371.db2.gz ADJBYELZMOKFJC-DQEYMECFSA-N 1 0 482.097 5.375 40 10 JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000223255032 569905093 /nfs/dbraw/zinc/90/50/93/569905093.db2.gz CTSKIAPQVNVTTD-GOTSBHOMSA-N 1 0 487.595 5.042 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1C(F)(F)F ZINC000223266213 569905419 /nfs/dbraw/zinc/90/54/19/569905419.db2.gz LVKLBVZZNNFCBM-PKTZIBPZSA-N 1 0 487.595 5.042 40 10 JKCBRO CC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)cc21 ZINC000260922648 570164393 /nfs/dbraw/zinc/16/43/93/570164393.db2.gz QZRWBHPMVPZZRM-RPWUZVMVSA-N 1 0 484.113 5.291 40 10 JKCBRO OCCC1CC[NH+](CC/C=C2\c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000001570576 194128302 /nfs/dbraw/zinc/12/83/02/194128302.db2.gz CCUOZZURYIZOKX-FQJNFEMKSA-N 1 0 451.529 6.225 40 10 in-vitro JKCBRO CCC(/C=C1/Sc2ccc3ccccc3c2N1CC)=C/c1sc2ccc3ccccc3c2[n+]1CC ZINC000001709250 194131909 /nfs/dbraw/zinc/13/19/09/194131909.db2.gz NJBVDEJLRLUZDI-UHFFFAOYSA-N 1 0 493.721 8.782 40 10 JKCBRO Cc1nc2ccccc2nc1-c1ccc(N[N+](=O)c2ccc(-c3nc4ccccc4nc3C)cc2)cc1 ZINC000003954087 194367187 /nfs/dbraw/zinc/36/71/87/194367187.db2.gz DFQPITYGXWWMAR-KXYMVQBMSA-N 1 0 482.547 7.450 40 10 in-vitro JKCBRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(C(F)(F)F)c(N)cc21 ZINC000004773050 194398653 /nfs/dbraw/zinc/39/86/53/194398653.db2.gz JIMUNXVPDAGXFM-UHFFFAOYSA-N 1 0 476.480 5.113 40 10 JKCBRO CC(NC1CC(C)(C)[NH2+]C(C)(C)C1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000103920562 533417007 /nfs/dbraw/zinc/41/70/07/533417007.db2.gz XATZMURVCAUIAP-XLNRJJMWSA-N 1 0 473.646 5.220 40 10 JKCBRO CCn1c2ccccc2c2cc(NN=C3C=C(C[NH+](CC)CC)C(=O)c4ccccc43)ccc21 ZINC000005390018 520741534 /nfs/dbraw/zinc/74/15/34/520741534.db2.gz RQSNAHRJONXCMV-NVQSTNCTSA-N 1 0 450.586 7.930 40 10 JKCBRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc([C@@H](O)CCn4cccc4)cc3)c2c1 ZINC000008628865 525681557 /nfs/dbraw/zinc/68/15/57/525681557.db2.gz PVZTUHTXZVLZBY-SANMLTNESA-N 1 0 457.961 6.719 40 10 JKCBRO Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H]([NH2+]Cc2ccc(N(C)C)cc2)C1 ZINC000008624036 527521020 /nfs/dbraw/zinc/52/10/20/527521020.db2.gz PHCHWQRLXLGKBX-IFMALSPDSA-N 1 0 454.540 5.776 40 10 biogenic,in-vitro JKCBRO CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2c1cc(C[NH+]1CCCC1)c([O-])c2C[NH+]1CCCC1 ZINC000001867653 553999501 /nfs/dbraw/zinc/99/95/01/553999501.db2.gz XTPQZIATVUXMSN-UHFFFAOYSA-N 1 0 476.661 6.084 40 10 JKCBRO CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000009282630 555052170 /nfs/dbraw/zinc/05/21/70/555052170.db2.gz VNDRKTXYLQGOEN-URORMMCBSA-N 1 0 470.057 5.493 40 10 JKCBRO CCN(CC)c1ccc(/C=C\C2=[NH+]N(c3ccccc3)[C@@H](c3ccc(N(CC)CC)cc3)C2)cc1 ZINC000025782330 556234369 /nfs/dbraw/zinc/23/43/69/556234369.db2.gz BZKRKPGZABEOSM-SWRDKRFDSA-N 1 0 466.673 7.400 40 10 JKCBRO COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ccccc4O)C=C3C)nc2c1 ZINC000072321009 560077846 /nfs/dbraw/zinc/07/78/46/560077846.db2.gz SBUMKNRYCRABRJ-VABKMULXSA-N 1 0 461.606 5.242 40 10 biogenic,in-vitro JKCBRO Cc1nc2ccccc2nc1-c1ccc(N[N+](=O)c2ccc(-c3nc4ccccc4nc3C)cc2)cc1 ZINC000100133574 569753591 /nfs/dbraw/zinc/75/35/91/569753591.db2.gz DFQPITYGXWWMAR-ULDVOPSXSA-N 1 0 482.547 7.450 40 10 in-vitro JKCBRO COc1ccc(C(=O)c2ccc(N[N+](=O)c3ccc(C(=O)c4ccc(OC)cc4)cc3)cc2)cc1 ZINC000104257863 569844208 /nfs/dbraw/zinc/84/42/08/569844208.db2.gz YUHAZNCFYKSPDM-QVIHXGFCSA-N 1 0 466.493 6.092 40 10 JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(C)c1C ZINC000223230134 569904220 /nfs/dbraw/zinc/90/42/20/569904220.db2.gz ANGFEAGQERROOM-UIOOFZCWSA-N 1 0 461.679 5.030 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(C)ccc1C ZINC000223230269 569904256 /nfs/dbraw/zinc/90/42/56/569904256.db2.gz VCZNVLRSROFYNL-FTJBHMTQSA-N 1 0 461.679 5.030 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(C)cc(C)c1 ZINC000223230762 569904275 /nfs/dbraw/zinc/90/42/75/569904275.db2.gz WLLMWMPEMPYWBC-FTJBHMTQSA-N 1 0 461.679 5.030 40 10 JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1c(C)cccc1C ZINC000223230631 569904277 /nfs/dbraw/zinc/90/42/77/569904277.db2.gz YNZXOZURZRZHNQ-AHWVRZQESA-N 1 0 461.679 5.030 40 10 JKCBRO CCc1cccc(C)c1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223233287 569904331 /nfs/dbraw/zinc/90/43/31/569904331.db2.gz WBBUUHZEOSNXKP-AHKZPQOWSA-N 1 0 475.706 5.284 40 10 JKCBRO COc1ccc(Cl)cc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223232778 569904333 /nfs/dbraw/zinc/90/43/33/569904333.db2.gz HOMISWHFSZPLIA-LOSJGSFVSA-N 1 0 498.096 5.075 40 10 JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(Cl)cc1Cl ZINC000223271750 569905626 /nfs/dbraw/zinc/90/56/26/569905626.db2.gz WGVJBIWWNZKCEJ-GOTSBHOMSA-N 1 0 488.488 5.330 40 10 JKCBRO C=C1[NH+]=C(SCC(=O)Nc2ccccc2C(C)C)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408992591 570094410 /nfs/dbraw/zinc/09/44/10/570094410.db2.gz UGDNJSXCNKKLTI-VWLOTQADSA-N 1 0 494.661 5.085 40 10 JKCBRO CC[NH+](CC)Cc1cc([C@H](CC(=O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)ccc1O ZINC000001558462 194127844 /nfs/dbraw/zinc/12/78/44/194127844.db2.gz FICSZXSNUUGUNN-MHZLTWQESA-N 1 0 465.615 5.330 40 10 JKCBRO CC[NH+](CC)Cc1cc(Nc2cc(C)nc(NC(=N)Nc3cc(Cl)cc(Cl)c3)n2)ccc1O ZINC000001597018 194129002 /nfs/dbraw/zinc/12/90/02/194129002.db2.gz SKLOAFPDEKTVMQ-UHFFFAOYSA-N 1 0 488.423 5.842 40 10 JKCBRO CCOC(=O)c1c(CSc2ccccc2)n(Cc2ccccc2)c2ccc(O)c(C[NH+](C)C)c21 ZINC000003144050 194231667 /nfs/dbraw/zinc/23/16/67/194231667.db2.gz OPYKLJUYPNGBCX-UHFFFAOYSA-N 1 0 474.626 5.926 40 10 JKCBRO CCCCCCN1c2ccccc2S/C1=C/C=C/c1sc2ccccc2[n+]1CCCCCC ZINC000002572347 554236677 /nfs/dbraw/zinc/23/66/77/554236677.db2.gz JLASFSWVPRDVNS-UHFFFAOYSA-N 1 0 477.763 8.816 40 10 JKCBRO CCc1ccc(N(C(=O)[n+]2sc(C)nc2C)[C@@H](C(=O)NC(C)(C)CC)c2ccccc2)cc1 ZINC000035315052 569680562 /nfs/dbraw/zinc/68/05/62/569680562.db2.gz KGEZYBVTVZVTFG-HSZRJFAPSA-O 1 0 465.643 5.131 40 10 JKCBRO CN(C)c1ccc(/C=C\c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)[o+]3)cc2)cc1 ZINC000071782758 569698157 /nfs/dbraw/zinc/69/81/57/569698157.db2.gz SGCXBSVGZNEIJT-YPKPFQOOSA-N 1 0 454.593 8.798 40 10 JKCBRO COc1cc(/N=N\c2cc(C[NH+](C)C)cc3ncccc23)c(OC)cc1/N=N\c1ccc([N+](=O)[O-])cc1 ZINC000104209881 569843252 /nfs/dbraw/zinc/84/32/52/569843252.db2.gz XQYJMZDUTFYABG-BRMDCIMDSA-N 1 0 499.531 7.053 40 10 JKCBRO CC1=CC(C)(C)N(C)c2cc(Cl)c([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)cc21 ZINC000223214334 569903757 /nfs/dbraw/zinc/90/37/57/569903757.db2.gz QZRWBHPMVPZZRM-DNQXCXABSA-N 1 0 484.113 5.291 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc2ccccc21 ZINC000223222507 569903993 /nfs/dbraw/zinc/90/39/93/569903993.db2.gz KKJGIZKWTVMVDL-IZLXSDGUSA-N 1 0 483.685 5.567 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(Cl)c1 ZINC000223226069 569904070 /nfs/dbraw/zinc/90/40/70/569904070.db2.gz JZTGXIUWPMQKRU-RPWUZVMVSA-N 1 0 468.070 5.067 40 10 JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(Cl)c1 ZINC000223226011 569904096 /nfs/dbraw/zinc/90/40/96/569904096.db2.gz JZTGXIUWPMQKRU-DNQXCXABSA-N 1 0 468.070 5.067 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(C)cc(C)c1 ZINC000223230811 569904281 /nfs/dbraw/zinc/90/42/81/569904281.db2.gz WLLMWMPEMPYWBC-IZZNHLLZSA-N 1 0 461.679 5.030 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1c(C)cccc1C ZINC000223230518 569904286 /nfs/dbraw/zinc/90/42/86/569904286.db2.gz YNZXOZURZRZHNQ-RSXGOPAZSA-N 1 0 461.679 5.030 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1c(C)cc(C)cc1C ZINC000223231299 569904287 /nfs/dbraw/zinc/90/42/87/569904287.db2.gz CVKDORBUBPYWBA-AHKZPQOWSA-N 1 0 475.706 5.339 40 10 JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1c(C)cc(C)cc1C ZINC000223231359 569904312 /nfs/dbraw/zinc/90/43/12/569904312.db2.gz CVKDORBUBPYWBA-BDYUSTAISA-N 1 0 475.706 5.339 40 10 JKCBRO COc1ccc(Cl)cc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223232672 569904352 /nfs/dbraw/zinc/90/43/52/569904352.db2.gz HOMISWHFSZPLIA-JWQCQUIFSA-N 1 0 498.096 5.075 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc2ccccc21 ZINC000223264542 569905340 /nfs/dbraw/zinc/90/53/40/569905340.db2.gz HOCVMXMCHORLDE-RRPNLBNLSA-N 1 0 469.658 5.176 40 10 JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1C(F)(F)F ZINC000223266158 569905350 /nfs/dbraw/zinc/90/53/50/569905350.db2.gz LVKLBVZZNNFCBM-DHIUTWEWSA-N 1 0 487.595 5.042 40 10 JKCBRO C=C1[NH+]=C(SCc2cccc3ccccc32)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408989767 570093657 /nfs/dbraw/zinc/09/36/57/570093657.db2.gz LYYMIBFFASVYCI-RUZDIDTESA-N 1 0 459.615 5.677 40 10 JKCBRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)cc2)c1O ZINC000001568075 194128292 /nfs/dbraw/zinc/12/82/92/194128292.db2.gz ZXODOMROLXVJNM-UHFFFAOYSA-N 1 0 466.412 7.500 40 10 JKCBRO CCN(CC)C(=O)N1CCN(c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)CC1 ZINC000016678381 520505750 /nfs/dbraw/zinc/50/57/50/520505750.db2.gz YQZCCKLSHVYXLM-UHFFFAOYSA-N 1 0 453.590 5.715 40 10 JKCBRO CC[NH+](CC)CC1=CC(=NNc2ccc(-c3ccc(N)c(OC)c3)cc2OC)c2ccccc2C1=O ZINC000005389975 520741306 /nfs/dbraw/zinc/74/13/06/520741306.db2.gz VCVGFQHHBLCJJT-QNEJGDQOSA-N 1 0 484.600 7.069 40 10 JKCBRO Cn1c2cccc3cccc(c23)c1=CC=Cc1c2sc(-c3ccccc3)c([O-])[n+]2c2ccccc2[n+]1C ZINC000016382730 527109486 /nfs/dbraw/zinc/10/94/86/527109486.db2.gz RPBZJEYZJDSOIJ-UHFFFAOYSA-O 1 0 499.639 5.695 40 10 JKCBRO CC(=O)Oc1ccc2c(c1)Cc1cc(N[N+](=O)c3ccc4c(c3)Cc3cc(OC(C)=O)ccc3-4)ccc1-2 ZINC000004972477 554484163 /nfs/dbraw/zinc/48/41/63/554484163.db2.gz OZBRKECUISGBPA-MVJHLKBCSA-N 1 0 490.515 6.605 40 10 JKCBRO CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000009282632 555052500 /nfs/dbraw/zinc/05/25/00/555052500.db2.gz VNDRKTXYLQGOEN-STXQHDJLSA-N 1 0 470.057 5.493 40 10 JKCBRO CCC(=O)c1ccc(Br)cc1N[N+](=O)c1cc(Br)ccc1C(=O)CC ZINC000009659691 555363317 /nfs/dbraw/zinc/36/33/17/555363317.db2.gz BOALUVXUJWQPQA-DQRAZIAOSA-N 1 0 468.145 6.323 40 10 JKCBRO CCC(=C\c1sc2ccc(Cl)cc2[n+]1CC)/C=C1\Sc2ccc(Cl)cc2N1CC ZINC000013573500 555512077 /nfs/dbraw/zinc/51/20/77/555512077.db2.gz UDTPPSQDGFXXKS-UHFFFAOYSA-N 1 0 462.491 7.783 40 10 JKCBRO CN(C)c1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020192100 555693303 /nfs/dbraw/zinc/69/33/03/555693303.db2.gz CLOOXMGMZZPBCL-SSEXGKCCSA-N 1 0 499.743 6.965 40 10 JKCBRO CC[NH+](CC)Cc1cc([C@@H](CC(=O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)ccc1O ZINC000017061432 556214704 /nfs/dbraw/zinc/21/47/04/556214704.db2.gz FICSZXSNUUGUNN-HHHXNRCGSA-N 1 0 465.615 5.330 40 10 JKCBRO COc1cc(/N=N\c2cc(C[NH+](C)C)cc3ncccc23)c(OC)cc1/N=N/c1ccc([N+](=O)[O-])cc1 ZINC000017122411 556219889 /nfs/dbraw/zinc/21/98/89/556219889.db2.gz XQYJMZDUTFYABG-MCDSGTGBSA-N 1 0 499.531 7.053 40 10 JKCBRO CCCCCCN1c2ccccc2C(C)(C)/C1=C\C=C\C1=[N+](CCCCCC)c2ccccc2C1(C)C ZINC000025763811 556232813 /nfs/dbraw/zinc/23/28/13/556232813.db2.gz PNMPJDLFFNXIGW-UHFFFAOYSA-N 1 0 497.791 9.461 40 10 JKCBRO CCN(CC)c1ccc(/C=C\C2=[NH+]N(c3ccccc3)[C@H](c3ccc(N(CC)CC)cc3)C2)cc1 ZINC000025782332 556234377 /nfs/dbraw/zinc/23/43/77/556234377.db2.gz BZKRKPGZABEOSM-MBOHSSIFSA-N 1 0 466.673 7.400 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1Cl ZINC000223225810 569904091 /nfs/dbraw/zinc/90/40/91/569904091.db2.gz VPFDIFALVYQBNZ-RPWUZVMVSA-N 1 0 468.070 5.067 40 10 JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(Cl)cc1 ZINC000223226468 569904121 /nfs/dbraw/zinc/90/41/21/569904121.db2.gz TWUNRCCZWRCVIQ-ZEQRLZLVSA-N 1 0 468.070 5.067 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(Cl)cc1 ZINC000223226407 569904136 /nfs/dbraw/zinc/90/41/36/569904136.db2.gz TWUNRCCZWRCVIQ-BJKOFHAPSA-N 1 0 468.070 5.067 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(C)c1C ZINC000223230085 569904232 /nfs/dbraw/zinc/90/42/32/569904232.db2.gz ANGFEAGQERROOM-IZZNHLLZSA-N 1 0 461.679 5.030 40 10 JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(C)ccc1C ZINC000223230218 569904244 /nfs/dbraw/zinc/90/42/44/569904244.db2.gz VCZNVLRSROFYNL-CLJLJLNGSA-N 1 0 461.679 5.030 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1C ZINC000223232241 569904344 /nfs/dbraw/zinc/90/43/44/569904344.db2.gz ADJBYELZMOKFJC-RPBOFIJWSA-N 1 0 482.097 5.375 40 10 JKCBRO CCc1cccc(C)c1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223233168 569904353 /nfs/dbraw/zinc/90/43/53/569904353.db2.gz WBBUUHZEOSNXKP-XNMGPUDCSA-N 1 0 475.706 5.284 40 10 JKCBRO CCc1cccc(C)c1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223233357 569904392 /nfs/dbraw/zinc/90/43/92/569904392.db2.gz WBBUUHZEOSNXKP-BDYUSTAISA-N 1 0 475.706 5.284 40 10 JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Cl)c1Cl ZINC000223271333 569905621 /nfs/dbraw/zinc/90/56/21/569905621.db2.gz QTZLBMMLJZXULN-DHIUTWEWSA-N 1 0 488.488 5.330 40 10 JKCBRO C[NH+]1CCN(c2ccc(CNC(=S)Nc3ccc(CSc4ccccc4)cc3)cc2)CC1 ZINC000225776382 570020973 /nfs/dbraw/zinc/02/09/73/570020973.db2.gz NXCGFUSJKRTANE-UHFFFAOYSA-N 1 0 462.688 5.217 40 10 JKCBRO COc1ccc(N2CCN(C(=O)c3ccc(C[NH+]4CCC(Cc5ccccc5)CC4)cc3)CC2)cc1 ZINC000408925180 570078297 /nfs/dbraw/zinc/07/82/97/570078297.db2.gz KTTYYHPEFXKFGC-UHFFFAOYSA-N 1 0 483.656 5.112 40 10 JKCBRO C=C1[NH+]=C(SCc2cccc3ccccc32)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408989768 570093659 /nfs/dbraw/zinc/09/36/59/570093659.db2.gz LYYMIBFFASVYCI-VWLOTQADSA-N 1 0 459.615 5.677 40 10 JKCBRO Cc1cc(-c2cnc(C(C)(C)C)nc2C2CC[NH+](Cc3ccc(N4CCCC4)cc3)CC2)on1 ZINC000257344965 570151844 /nfs/dbraw/zinc/15/18/44/570151844.db2.gz ZZKBIXBGYJFWSW-UHFFFAOYSA-N 1 0 459.638 5.717 40 10 JKCBRO CC1=NN(c2ccc(Br)c(C)c2)C(=O)C1=CNc1c2ccccc2[nH+]c2ccccc21 ZINC000408527050 570186281 /nfs/dbraw/zinc/18/62/81/570186281.db2.gz DSDFOSNBBFRHJF-ZHZULCJRSA-N 1 0 471.358 5.599 40 10 JKCBRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc([C@H](O)CCn4cccc4)cc3)c2c1 ZINC000004830965 525681834 /nfs/dbraw/zinc/68/18/34/525681834.db2.gz PVZTUHTXZVLZBY-AREMUKBSSA-N 1 0 457.961 6.719 40 10 JKCBRO COc1ccc(/C=C/c2nc3ccccc3c(Nc3ccc(O)c(C[NH+]4CCCCC4)c3)n2)cc1 ZINC000017122765 556219907 /nfs/dbraw/zinc/21/99/07/556219907.db2.gz VVTQPPMPBTXOAA-LFIBNONCSA-N 1 0 466.585 6.244 40 10 JKCBRO OCCC1CC[NH+](CC/C=C2/c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000031297681 556395451 /nfs/dbraw/zinc/39/54/51/556395451.db2.gz CCUOZZURYIZOKX-UYKKPYKBSA-N 1 0 451.529 6.225 40 10 in-man JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc2ccccc21 ZINC000223222635 569903994 /nfs/dbraw/zinc/90/39/94/569903994.db2.gz KKJGIZKWTVMVDL-NSOVKSMOSA-N 1 0 483.685 5.567 40 10 JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(C)c1C ZINC000223229961 569904221 /nfs/dbraw/zinc/90/42/21/569904221.db2.gz ANGFEAGQERROOM-CLJLJLNGSA-N 1 0 461.679 5.030 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1c(C)cccc1C ZINC000223230572 569904296 /nfs/dbraw/zinc/90/42/96/569904296.db2.gz YNZXOZURZRZHNQ-AZGAKELHSA-N 1 0 461.679 5.030 40 10 JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc2ccccc21 ZINC000223264590 569905346 /nfs/dbraw/zinc/90/53/46/569905346.db2.gz HOCVMXMCHORLDE-SVBPBHIXSA-N 1 0 469.658 5.176 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Cl)c1Cl ZINC000223271447 569905665 /nfs/dbraw/zinc/90/56/65/569905665.db2.gz QTZLBMMLJZXULN-XZOQPEGZSA-N 1 0 488.488 5.330 40 10 JKCBRO O=[N+](Nc1ccc(Br)cc1)c1ccc(N=Nc2ccc(Br)cc2)cc1 ZINC000368053657 570185240 /nfs/dbraw/zinc/18/52/40/570185240.db2.gz JDZHTTGZVGCFOG-UHFFFAOYSA-N 1 0 461.137 7.065 40 10 JKCBRO Cc1c(C[NH+](C)Cc2c(C)c(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)cc1C(C)(C)C ZINC000001679814 194131477 /nfs/dbraw/zinc/13/14/77/194131477.db2.gz BWEFJCWQQQNLBI-UHFFFAOYSA-N 1 0 495.792 8.537 40 10 JKCBRO CCCCCCC1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000009310211 555085874 /nfs/dbraw/zinc/08/58/74/555085874.db2.gz UJSGOICYYICMBC-LAPLDCDFSA-N 1 0 451.699 6.178 40 10 JKCBRO CCC(=O)OCc1cc2ccccc2c(-c2c(O)c(C[NH+]3CCOCC3)cc3ccccc32)c1O ZINC000031739976 556402629 /nfs/dbraw/zinc/40/26/29/556402629.db2.gz IJLVGJGFLHQCBN-UHFFFAOYSA-N 1 0 471.553 5.357 40 10 JKCBRO CN1c2ccccc2C(C)(C)/C1=C\C=C/c1c2[s+]c(-c3ccccc3)c(=O)n-2c2ccccc2n1C ZINC000137519404 569864957 /nfs/dbraw/zinc/86/49/57/569864957.db2.gz HFVIMRXQQCQFLN-ZXXBMUOKSA-N 1 0 490.652 7.101 40 10 JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc2ccccc21 ZINC000223222432 569903958 /nfs/dbraw/zinc/90/39/58/569903958.db2.gz KKJGIZKWTVMVDL-VSGBNLITSA-N 1 0 483.685 5.567 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(C)ccc1C ZINC000223230330 569904235 /nfs/dbraw/zinc/90/42/35/569904235.db2.gz VCZNVLRSROFYNL-IZZNHLLZSA-N 1 0 461.679 5.030 40 10 JKCBRO COc1ccc(Cl)cc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223232838 569904321 /nfs/dbraw/zinc/90/43/21/569904321.db2.gz HOMISWHFSZPLIA-DQEYMECFSA-N 1 0 498.096 5.075 40 10 JKCBRO CCc1cccc(C)c1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223233224 569904342 /nfs/dbraw/zinc/90/43/42/569904342.db2.gz WBBUUHZEOSNXKP-VPUSJEBWSA-N 1 0 475.706 5.284 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1C ZINC000223232294 569904362 /nfs/dbraw/zinc/90/43/62/569904362.db2.gz ADJBYELZMOKFJC-LOSJGSFVSA-N 1 0 482.097 5.375 40 10 JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1C(F)(F)F ZINC000223266315 569905427 /nfs/dbraw/zinc/90/54/27/569905427.db2.gz LVKLBVZZNNFCBM-GOTSBHOMSA-N 1 0 487.595 5.042 40 10 JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Cl)c1Cl ZINC000223271507 569905671 /nfs/dbraw/zinc/90/56/71/569905671.db2.gz QTZLBMMLJZXULN-GOTSBHOMSA-N 1 0 488.488 5.330 40 10 JKCBRO C=C1[NH+]=C(SCc2ccc(Cl)c(Cl)c2)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408986770 570092584 /nfs/dbraw/zinc/09/25/84/570092584.db2.gz DNJMCOKZVXKCQJ-OAQYLSRUSA-N 1 0 478.445 5.830 40 10 JKCBRO C=C1[NH+]=C(SCC(=O)Nc2ccccc2C(C)C)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408992588 570094481 /nfs/dbraw/zinc/09/44/81/570094481.db2.gz UGDNJSXCNKKLTI-RUZDIDTESA-N 1 0 494.661 5.085 40 10 JKCBRO Cc1ccc(O)c(C[NH+]2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c1 ZINC000257336975 570149460 /nfs/dbraw/zinc/14/94/60/570149460.db2.gz YQWDGTDHLSAZOX-UHFFFAOYSA-N 1 0 472.629 5.411 40 10 JKCBRO CC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)cc21 ZINC000260922649 570164404 /nfs/dbraw/zinc/16/44/04/570164404.db2.gz QZRWBHPMVPZZRM-ZEQRLZLVSA-N 1 0 484.113 5.291 40 10 JKCBRO CC1=CC(C)(C)N(C)c2cc(Cl)c([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)cc21 ZINC000260922646 570164405 /nfs/dbraw/zinc/16/44/05/570164405.db2.gz QZRWBHPMVPZZRM-BJKOFHAPSA-N 1 0 484.113 5.291 40 10 JKCBRO CCOc1ccc2c(c1)c(C)cc(/C=C/C=C1\C[C@H](C)N(CC)c3ccc(OCC)cc31)[n+]2CC ZINC000005495374 521295055 /nfs/dbraw/zinc/29/50/55/521295055.db2.gz YHBQHOPFZJIHBJ-QHCPKHFHSA-N 1 0 471.665 6.968 40 10 JKCBRO COc1cc(/N=N/c2cc(C[NH+](C)C)cc3ncccc23)c(OC)cc1/N=N/c1ccc([N+](=O)[O-])cc1 ZINC000005648433 522015499 /nfs/dbraw/zinc/01/54/99/522015499.db2.gz XQYJMZDUTFYABG-FUEWEDNTSA-N 1 0 499.531 7.053 40 10 JKCBRO COC1=C(c2ccccc2)SC2=NC(c3ccccc3)=CC(=Cc3ccc4ccccc4[n+]3C)N21 ZINC000016248984 522649907 /nfs/dbraw/zinc/64/99/07/522649907.db2.gz ARMRIRLBGHENIB-UHFFFAOYSA-N 1 0 474.609 6.437 40 10 JKCBRO CCc1ccc(N(C(=O)[n+]2sc(C)nc2C)[C@H](C(=O)NC(C)(C)CC)c2ccccc2)cc1 ZINC000035315051 523956801 /nfs/dbraw/zinc/95/68/01/523956801.db2.gz KGEZYBVTVZVTFG-QHCPKHFHSA-O 1 0 465.643 5.131 40 10 JKCBRO CCCCCCC1(O)[C@@H](C)[C@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000009310212 555085877 /nfs/dbraw/zinc/08/58/77/555085877.db2.gz UJSGOICYYICMBC-UWJJZEFNSA-N 1 0 451.699 6.178 40 10 JKCBRO CN1c2ccccc2C(C)(C)/C1=C\C=C\c1c2[s+]c(-c3ccccc3)c(=O)n-2c2ccccc2n1C ZINC000137519532 569864967 /nfs/dbraw/zinc/86/49/67/569864967.db2.gz HFVIMRXQQCQFLN-XHWLBXOLSA-N 1 0 490.652 7.101 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc2ccccc21 ZINC000223222570 569903996 /nfs/dbraw/zinc/90/39/96/569903996.db2.gz KKJGIZKWTVMVDL-WUFINQPMSA-N 1 0 483.685 5.567 40 10 JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(Cl)c1 ZINC000223226199 569904105 /nfs/dbraw/zinc/90/41/05/569904105.db2.gz JZTGXIUWPMQKRU-ZEQRLZLVSA-N 1 0 468.070 5.067 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(C)c1C ZINC000223230025 569904245 /nfs/dbraw/zinc/90/42/45/569904245.db2.gz ANGFEAGQERROOM-FTJBHMTQSA-N 1 0 461.679 5.030 40 10 JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(C)ccc1C ZINC000223230378 569904250 /nfs/dbraw/zinc/90/42/50/569904250.db2.gz VCZNVLRSROFYNL-UIOOFZCWSA-N 1 0 461.679 5.030 40 10 JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(Cl)c1C ZINC000223231446 569904285 /nfs/dbraw/zinc/90/42/85/569904285.db2.gz BWZFEQWTDYVMAI-JWQCQUIFSA-N 1 0 482.097 5.375 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1c(C)cc(C)cc1C ZINC000223231243 569904288 /nfs/dbraw/zinc/90/42/88/569904288.db2.gz CVKDORBUBPYWBA-VPUSJEBWSA-N 1 0 475.706 5.339 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(Cl)c1C ZINC000223231504 569904298 /nfs/dbraw/zinc/90/42/98/569904298.db2.gz BWZFEQWTDYVMAI-RPBOFIJWSA-N 1 0 482.097 5.375 40 10 JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1c(C)cccc1C ZINC000223230458 569904315 /nfs/dbraw/zinc/90/43/15/569904315.db2.gz YNZXOZURZRZHNQ-AOYPEHQESA-N 1 0 461.679 5.030 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000223254976 569905028 /nfs/dbraw/zinc/90/50/28/569905028.db2.gz CTSKIAPQVNVTTD-XZOQPEGZSA-N 1 0 487.595 5.042 40 10 JKCBRO CC[NH+](CC)Cc1cc(Cc2c[nH]c3cc4ccccc4cc3c2=O)cc(C[NH+](CC)CC)c1[O-] ZINC000016678390 520743970 /nfs/dbraw/zinc/74/39/70/520743970.db2.gz OLTBVHWWLADEAZ-UHFFFAOYSA-N 1 0 471.645 5.661 40 10 JKCBRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCNc3cc(OC)cc4cccnc43)c2c1 ZINC000004821504 525682155 /nfs/dbraw/zinc/68/21/55/525682155.db2.gz RXDZLKUJCJDOBW-UHFFFAOYSA-N 1 0 472.976 6.521 40 10 JKCBRO COc1ccc(/C=C\c2nc3ccccc3c(Nc3ccc(O)c(C[NH+]4CCCCC4)c3)n2)cc1 ZINC000005390436 554489647 /nfs/dbraw/zinc/48/96/47/554489647.db2.gz VVTQPPMPBTXOAA-WJDWOHSUSA-N 1 0 466.585 6.244 40 10 JKCBRO CCCCCCC1(O)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000009309909 555085360 /nfs/dbraw/zinc/08/53/60/555085360.db2.gz UJSGOICYYICMBC-MPPVQRIUSA-N 1 0 451.699 6.178 40 10 JKCBRO CCCCCCC1(O)[C@H](C)[C@@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000009309908 555085374 /nfs/dbraw/zinc/08/53/74/555085374.db2.gz UJSGOICYYICMBC-FOPBRNFPSA-N 1 0 451.699 6.178 40 10 JKCBRO CN(C)c1ccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020192103 555693222 /nfs/dbraw/zinc/69/32/22/555693222.db2.gz CLOOXMGMZZPBCL-PMERELPUSA-N 1 0 499.743 6.965 40 10 JKCBRO CN(C)c1ccc(/C=C/c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)[o+]3)cc2)cc1 ZINC000025694536 556230820 /nfs/dbraw/zinc/23/08/20/556230820.db2.gz SGCXBSVGZNEIJT-BUHFOSPRSA-N 1 0 454.593 8.798 40 10 JKCBRO CCCCCN1c2ccccc2C(C)(C)/C1=C\C=C\C1=[N+](CCCCC)c2ccccc2C1(C)C ZINC000025763118 556232608 /nfs/dbraw/zinc/23/26/08/556232608.db2.gz JSVWLHSNFYARGF-UHFFFAOYSA-N 1 0 469.737 8.681 40 10 JKCBRO COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[N@@H+]4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)c32)cc1 ZINC000008717883 569596947 /nfs/dbraw/zinc/59/69/47/569596947.db2.gz NIRVXWSUHCFHDV-VKGTZQKMSA-N 1 0 462.590 6.108 40 10 JKCBRO CCCCCN1c2ccc(C)cc2C(C)(C)/C1=C\C=C\C1=[N+](CCCCC)c2ccc(C)cc2C1(C)C ZINC000098175218 569750693 /nfs/dbraw/zinc/75/06/93/569750693.db2.gz SYERYPLARQQQRU-UHFFFAOYSA-N 1 0 497.791 9.298 40 10 JKCBRO CC(=O)Oc1ccc2c(c1)Cc1cc(N[N+](=O)c3ccc4c(c3)Cc3cc(OC(C)=O)ccc3-4)ccc1-2 ZINC000104124738 569841555 /nfs/dbraw/zinc/84/15/55/569841555.db2.gz OZBRKECUISGBPA-QNEJGDQOSA-N 1 0 490.515 6.605 40 10 JKCBRO CCOc1ccc2[nH+]c3cc(NN=C4C(=O)C(C)=CC(C[NH+](CC)CC)=C4C)ccc3c(N)c2c1 ZINC000104202418 569842943 /nfs/dbraw/zinc/84/29/43/569842943.db2.gz ZYQXDYJKPNVUDL-MVJHLKBCSA-N 1 0 471.605 6.949 40 10 JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1Cl ZINC000223225932 569904094 /nfs/dbraw/zinc/90/40/94/569904094.db2.gz VPFDIFALVYQBNZ-ZEQRLZLVSA-N 1 0 468.070 5.067 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1Cl ZINC000223225872 569904104 /nfs/dbraw/zinc/90/41/04/569904104.db2.gz VPFDIFALVYQBNZ-BJKOFHAPSA-N 1 0 468.070 5.067 40 10 JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(Cl)cc1 ZINC000223226277 569904138 /nfs/dbraw/zinc/90/41/38/569904138.db2.gz TWUNRCCZWRCVIQ-DNQXCXABSA-N 1 0 468.070 5.067 40 10 JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(C)cc(C)c1 ZINC000223230706 569904266 /nfs/dbraw/zinc/90/42/66/569904266.db2.gz WLLMWMPEMPYWBC-CLJLJLNGSA-N 1 0 461.679 5.030 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(Cl)c1C ZINC000223231558 569904268 /nfs/dbraw/zinc/90/42/68/569904268.db2.gz BWZFEQWTDYVMAI-LOSJGSFVSA-N 1 0 482.097 5.375 40 10 JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(Cl)c1C ZINC000223231615 569904272 /nfs/dbraw/zinc/90/42/72/569904272.db2.gz BWZFEQWTDYVMAI-DQEYMECFSA-N 1 0 482.097 5.375 40 10 JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1C ZINC000223232182 569904311 /nfs/dbraw/zinc/90/43/11/569904311.db2.gz ADJBYELZMOKFJC-JWQCQUIFSA-N 1 0 482.097 5.375 40 10 JKCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(C)cc(C)c1 ZINC000223230864 569904319 /nfs/dbraw/zinc/90/43/19/569904319.db2.gz WLLMWMPEMPYWBC-UIOOFZCWSA-N 1 0 461.679 5.030 40 10 JKCBRO COc1ccc(Cl)cc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223232727 569904338 /nfs/dbraw/zinc/90/43/38/569904338.db2.gz HOMISWHFSZPLIA-RPBOFIJWSA-N 1 0 498.096 5.075 40 10 JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000223254878 569905015 /nfs/dbraw/zinc/90/50/15/569905015.db2.gz CTSKIAPQVNVTTD-DHIUTWEWSA-N 1 0 487.595 5.042 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000223254925 569905032 /nfs/dbraw/zinc/90/50/32/569905032.db2.gz CTSKIAPQVNVTTD-PKTZIBPZSA-N 1 0 487.595 5.042 40 10 JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc2ccccc21 ZINC000223264425 569905348 /nfs/dbraw/zinc/90/53/48/569905348.db2.gz HOCVMXMCHORLDE-KAYWLYCHSA-N 1 0 469.658 5.176 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc2ccccc21 ZINC000223264486 569905376 /nfs/dbraw/zinc/90/53/76/569905376.db2.gz HOCVMXMCHORLDE-SXOMAYOGSA-N 1 0 469.658 5.176 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1C(F)(F)F ZINC000223266266 569905405 /nfs/dbraw/zinc/90/54/05/569905405.db2.gz LVKLBVZZNNFCBM-XZOQPEGZSA-N 1 0 487.595 5.042 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(Cl)cc1Cl ZINC000223271646 569905610 /nfs/dbraw/zinc/90/56/10/569905610.db2.gz WGVJBIWWNZKCEJ-PKTZIBPZSA-N 1 0 488.488 5.330 40 10 JKCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Cl)c1Cl ZINC000223271395 569905631 /nfs/dbraw/zinc/90/56/31/569905631.db2.gz QTZLBMMLJZXULN-PKTZIBPZSA-N 1 0 488.488 5.330 40 10 JKCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(Cl)cc1Cl ZINC000223271704 569905652 /nfs/dbraw/zinc/90/56/52/569905652.db2.gz WGVJBIWWNZKCEJ-XZOQPEGZSA-N 1 0 488.488 5.330 40 10 JKCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(Cl)cc1Cl ZINC000223271584 569905676 /nfs/dbraw/zinc/90/56/76/569905676.db2.gz WGVJBIWWNZKCEJ-DHIUTWEWSA-N 1 0 488.488 5.330 40 10 JKCBRO CCN(CC)c1ccc(CNC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000224081689 569932670 /nfs/dbraw/zinc/93/26/70/569932670.db2.gz HMOKRJIGHMHSNH-UHFFFAOYSA-N 1 0 469.673 5.918 40 10 JKCBRO C=C1[NH+]=C(SCc2ccc(Cl)c(Cl)c2)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408986769 570092607 /nfs/dbraw/zinc/09/26/07/570092607.db2.gz DNJMCOKZVXKCQJ-NRFANRHFSA-N 1 0 478.445 5.830 40 10 JKCBRO Cc1cc(-c2cnc(C(C)(C)C)nc2C2CC[NH+](C/C=C/c3ccc(N(C)C)cc3)CC2)on1 ZINC000257315312 570143104 /nfs/dbraw/zinc/14/31/04/570143104.db2.gz VATHVELRIOMOMP-BQYQJAHWSA-N 1 0 459.638 5.696 40 10 JKCBRO