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)CCCN1C=C2C(=CC(=O)[C@](C)(OC(=O)CCC(=O)OC)C2=O)C=C1C1CC1 ZINC000013817157 562996724 /nfs/dbraw/zinc/99/67/24/562996724.db2.gz GGEPIDPINVZLEI-VWLOTQADSA-N 0 3 458.555 2.545 3 30 JFEFHN CCN(CC)CC#CCN(c1c(C)cccc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1 ZINC000026744615 563034837 /nfs/dbraw/zinc/03/48/37/563034837.db2.gz IPNPHTJFPPPVQA-UHFFFAOYSA-N 0 3 459.568 2.663 1 30 JFEFHN Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCCN3)cc2)c2ccccc2n1 ZINC000028368056 563062141 /nfs/dbraw/zinc/06/21/41/563062141.db2.gz TUZYRFJHUHCUNQ-DEOSSOPVSA-N 0 3 469.563 2.914 1 30 JFEFHN O=C(C#Cc1ccccc1)N[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1N(CC1CC1)CC[C@]532 ZINC000045289993 563184728 /nfs/dbraw/zinc/18/47/28/563184728.db2.gz AUEDLHXOLUMDQZ-FQYQUSJJSA-N 0 3 468.553 2.701 1 30 JFEFHN CCN(CC)CCCN1C=C2C(=CC(=O)[C@@](C)(OC(=O)CCC(=O)OC)C2=O)C=C1C1CC1 ZINC000013817160 562996697 /nfs/dbraw/zinc/99/66/97/562996697.db2.gz GGEPIDPINVZLEI-RUZDIDTESA-N 0 3 458.555 2.545 3 30 JFEFHN Clc1ccc(N2CCN(c3nc(N=NCc4ccccc4)nc(N4CCNCC4)n3)CC2)cc1 ZINC000028008599 563054709 /nfs/dbraw/zinc/05/47/09/563054709.db2.gz AFJVFCHSZHYLIA-OVVQPSECSA-N 0 3 478.004 2.707 1 30 JFEFHN Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)N[O-])CC[NH2+]CC3)cc2)c2ccccc2n1 ZINC000040429660 563143470 /nfs/dbraw/zinc/14/34/70/563143470.db2.gz OVRNSWPIJUFVHN-UHFFFAOYSA-N 0 3 455.536 2.524 1 30 JFEFHN CCCCOc1ccc2c(c1)C(=NN1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2 ZINC000040901247 563154801 /nfs/dbraw/zinc/15/48/01/563154801.db2.gz PGTQCTFVHYAZLD-XTCLZLMSSA-N 0 3 471.602 2.644 1 30 JFEFHN COc1ccc([C@@H]2CNC3=C2C(=O)c2c(CCN)cn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1 ZINC000045299764 563185386 /nfs/dbraw/zinc/18/53/86/563185386.db2.gz JHLILKLQZWUAQZ-FQEVSTJZSA-N 0 3 491.569 2.563 1 30 JFEFHN NC(=S)N/N=C/c1ccc(O)c(C[NH+]2CCN(c3ccnc4cc(Cl)ccc43)CC2)c1[O-] ZINC000014980202 563011103 /nfs/dbraw/zinc/01/11/03/563011103.db2.gz SWLAWRRWOKPHSQ-RPPGKUMJSA-N 0 3 470.986 2.789 1 30 JFEFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](/C=C/c1ccccc1)CC#N ZINC000029126894 563095307 /nfs/dbraw/zinc/09/53/07/563095307.db2.gz RMNDMIMZDUFCHM-WRBWEIJPSA-N 0 3 459.554 2.953 1 30 JFEFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn([C@H](CC#N)CCc2ccccc2)n1 ZINC000029127463 563095804 /nfs/dbraw/zinc/09/58/04/563095804.db2.gz TXVCIAJSXHWQQZ-FCHUYYIVSA-N 0 3 461.570 2.872 1 30 JFEFHN CC(C)[NH2+]C[C@H]1CCc2cc(/C=N/[N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])cc2N1 ZINC000029392336 563101870 /nfs/dbraw/zinc/10/18/70/563101870.db2.gz BSKWKDLENQEFJS-CNPYVQQSSA-N 0 3 476.515 2.540 1 30 JFEFHN CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CC[NH+](CC)CC)SC(C)(C)[C@@H]2C(=O)N[O-])cc1 ZINC000034801931 563115878 /nfs/dbraw/zinc/11/58/78/563115878.db2.gz BUSXTPHZLBAFDD-FPOVZHCZSA-N 0 3 497.683 2.579 1 30 JFEFHN COc1ccc([C@H]2CNC3=C2C(=O)c2c(c(CCN)cn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1 ZINC000045299948 563185421 /nfs/dbraw/zinc/18/54/21/563185421.db2.gz MGMKLDYLXSWHEQ-HXUWFJFHSA-N 0 3 491.569 2.563 1 30 JFEFHN N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1ccccc1 ZINC000013456534 562965229 /nfs/dbraw/zinc/96/52/29/562965229.db2.gz INCZALQLRGMEOR-UHFFFAOYSA-N 0 3 462.598 2.888 1 30 JFEFHN C[C@](Cc1ccc(OCC[NH+]2CCCCC2)cc1)(C(=O)N[O-])S(=O)(=O)c1cccs1 ZINC000013520948 562970795 /nfs/dbraw/zinc/97/07/95/562970795.db2.gz JEALYKJUQQXXBO-NRFANRHFSA-N 0 3 452.598 2.893 1 30 JFEFHN CC/C(=N\c1cc(Cl)cc2nc(N3CCN(C)CC3)c(N3CCN(C)CC3)nc12)N(C)C ZINC000026172791 563023462 /nfs/dbraw/zinc/02/34/62/563023462.db2.gz XJLLYCBIPMSOAH-LKUDQCMESA-N 0 3 459.042 2.788 1 30 JFEFHN CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCN(C)C)cc4c5ccccc5[nH]c43)nc2C1=O ZINC000028642639 563072987 /nfs/dbraw/zinc/07/29/87/563072987.db2.gz HUOLXJBOWRBUIF-UHFFFAOYSA-N 0 3 497.511 2.896 1 30 JFEFHN COc1ccc([C@@H]2CNC3=C2C(=O)c2c(c(CCN)cn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1 ZINC000045299950 563185487 /nfs/dbraw/zinc/18/54/87/563185487.db2.gz MGMKLDYLXSWHEQ-FQEVSTJZSA-N 0 3 491.569 2.563 1 30 JFEFHN N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)Cc1ccccc1 ZINC000013456598 562965234 /nfs/dbraw/zinc/96/52/34/562965234.db2.gz GMSUMVKNZMUYKP-UHFFFAOYSA-N 0 3 476.625 2.817 1 30 JFEFHN CCN(CC)CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO ZINC000013472482 562965910 /nfs/dbraw/zinc/96/59/10/562965910.db2.gz NQUUIXIBNFFYTG-KCEHZKJRSA-N 0 3 461.499 2.804 1 30 JFEFHN C=CCNC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952376 563087543 /nfs/dbraw/zinc/08/75/43/563087543.db2.gz PAHLTPBWDVYNGJ-NRFANRHFSA-N 0 3 490.526 2.629 1 30 JFEFHN CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(CCO)CC1 ZINC000040918259 563156197 /nfs/dbraw/zinc/15/61/97/563156197.db2.gz PUFJEFSFBMWBSG-UHFFFAOYSA-N 0 3 470.618 2.563 1 30 JFEFHN COc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)c2c1 ZINC000045334794 563189605 /nfs/dbraw/zinc/18/96/05/563189605.db2.gz BNNMDKYHPHMEMU-LOSJGSFVSA-N 0 3 492.551 2.793 1 30 JFEFHN Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3C[NH2+]CC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028374315 563062539 /nfs/dbraw/zinc/06/25/39/563062539.db2.gz YCBSBKZAEBKTSY-AVRDEDQJSA-N 0 3 469.563 2.627 1 30 JFEFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn([C@H](/C=C/c2ccccc2)CC#N)n1 ZINC000029126850 563095332 /nfs/dbraw/zinc/09/53/32/563095332.db2.gz HUUYOGBICCOZPQ-WRBWEIJPSA-N 0 3 459.554 2.953 1 30 JFEFHN CNCOc1c2cc(cc1OC)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626666 291484090 /nfs/dbraw/zinc/48/40/90/291484090.db2.gz QDTGRDIJGVXDPS-HXUWFJFHSA-N 0 3 453.535 2.758 1 30 biogenic,in-vitro JFEFHN CC[NH+](CC)CCOc1ccc(C[C@@](C)(C(=O)N[O-])S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000013520875 562970781 /nfs/dbraw/zinc/97/07/81/562970781.db2.gz CEYDMEZCBBKZBI-QHCPKHFHSA-N 0 3 464.584 2.696 1 30 JFEFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn([C@@H](CC#N)CCc2ccccc2)n1 ZINC000029127464 563095755 /nfs/dbraw/zinc/09/57/55/563095755.db2.gz TXVCIAJSXHWQQZ-FGZHOGPDSA-N 0 3 461.570 2.872 1 30 JFEFHN CNC(=S)N(C)CCNc1c2ccccc2nc2c(C(=O)NCCOC(C)=O)cccc21 ZINC000035851255 563120890 /nfs/dbraw/zinc/12/08/90/563120890.db2.gz YAWYCJOHRSGFNR-UHFFFAOYSA-N 0 3 453.568 2.940 1 30 JFEFHN CN(/N=C/c1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1 ZINC000045191064 563175750 /nfs/dbraw/zinc/17/57/50/563175750.db2.gz FFDFBUNROYLSDS-JVWAILMASA-N 0 3 466.977 2.765 1 30 JFEFHN Cc1cc(=O)c2c(cc3c(c2[O-])[C@H]2CCCC[C@]4(O[C@@H]4CCCNC(N)=[NH2+])C(=O)O[C@H]2C(C)(C)O3)o1 ZINC000085594062 560064800 /nfs/dbraw/zinc/06/48/00/560064800.db2.gz LRQNLTUPZIEXNF-PYJWTAHYSA-N 0 3 499.564 2.739 1 30 biogenic,in-vitro JFEFHN COc1ccc(S(=O)(=O)[C@@](C)(Cc2ccc(OCC[NH+]3CCCCC3)cc2)C(=O)N[O-])cc1 ZINC000003818186 562929068 /nfs/dbraw/zinc/92/90/68/562929068.db2.gz FLIOXLIZONFFSH-DEOSSOPVSA-N 0 3 476.595 2.840 1 30 JFEFHN CC(=O)Nc1cccc(Nc2nc3c(C#N)cnn3c(Nc3cccc(C(=O)NCCN(C)C)c3)n2)c1 ZINC000028707995 563075792 /nfs/dbraw/zinc/07/57/92/563075792.db2.gz NBSVDPZIOKKIOZ-UHFFFAOYSA-N 0 3 498.551 2.733 1 30 JFEFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn([C@@H](/C=C/c2ccccc2)CC#N)n1 ZINC000029126851 563095293 /nfs/dbraw/zinc/09/52/93/563095293.db2.gz HUUYOGBICCOZPQ-KMWGMXNCSA-N 0 3 459.554 2.953 1 30 JFEFHN CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N ZINC000040915172 563155382 /nfs/dbraw/zinc/15/53/82/563155382.db2.gz IYGJDXOZUZRYTE-JQHSSLGASA-N 0 3 452.477 2.830 1 30 JFEFHN O=C1C2[C@H](C(=O)N1OS(=O)(=O)c1ccccc1)N(Cc1ccccc1)C(=O)N2Cc1ccccc1 ZINC000017196533 563013607 /nfs/dbraw/zinc/01/36/07/563013607.db2.gz ZNQXPIBRCRGKBW-SZPZYZBQSA-N 0 3 491.525 2.551 1 30 JFEFHN O=C1C2[C@@H](C(=O)N1OS(=O)(=O)c1ccccc1)N(Cc1ccccc1)C(=O)N2Cc1ccccc1 ZINC000017196533 563013609 /nfs/dbraw/zinc/01/36/09/563013609.db2.gz ZNQXPIBRCRGKBW-SZPZYZBQSA-N 0 3 491.525 2.551 1 30 JFEFHN NNC(=[NH2+])c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N([O-])C2CCCC2)cc1 ZINC000027720504 563050281 /nfs/dbraw/zinc/05/02/81/563050281.db2.gz XXZWYOWYYLLOLZ-QHCPKHFHSA-N 0 3 495.605 2.678 1 30 JFEFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](/C=C/c1ccccc1)CC#N ZINC000029126895 563095328 /nfs/dbraw/zinc/09/53/28/563095328.db2.gz RMNDMIMZDUFCHM-KMWGMXNCSA-N 0 3 459.554 2.953 1 30 JFEFHN Cc1cc(=O)c2c(cc3c(c2[O-])[C@H]2CCCC[C@@]4(O[C@@H]4CCCNC(N)=[NH2+])C(=O)O[C@H]2C(C)(C)O3)o1 ZINC000085594063 560064883 /nfs/dbraw/zinc/06/48/83/560064883.db2.gz LRQNLTUPZIEXNF-LFNDZIPNSA-N 0 3 499.564 2.739 1 30 biogenic,in-vitro JFEFHN CC[NH+](CC)CCOc1ccc(C[C@](C)(C(=O)N[O-])S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000013520880 562970805 /nfs/dbraw/zinc/97/08/05/562970805.db2.gz CEYDMEZCBBKZBI-HSZRJFAPSA-N 0 3 464.584 2.696 1 30 JFEFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1)Cc1cc(F)c(F)cc1F ZINC000014947688 563006908 /nfs/dbraw/zinc/00/69/08/563006908.db2.gz CSJRQOXSENKKMU-SECBINFHSA-N 0 3 457.325 2.652 1 30 JFEFHN Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCCN3)cc2)c2ccccc2n1 ZINC000028368062 563062126 /nfs/dbraw/zinc/06/21/26/563062126.db2.gz TUZYRFJHUHCUNQ-XMMPIXPASA-N 0 3 469.563 2.914 1 30 JFEFHN Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)N[O-])CC[NH2+]C3)cc2)c2ccccc2n1 ZINC000028373817 563062534 /nfs/dbraw/zinc/06/25/34/563062534.db2.gz QKSLJJWUWAALHK-DEOSSOPVSA-N 0 3 469.563 2.771 1 30 JFEFHN N#CNC(=NCCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1ccc(N)cc1 ZINC000013456570 562965199 /nfs/dbraw/zinc/96/51/99/562965199.db2.gz DCDDMUAQTQAIPC-UHFFFAOYSA-N 0 3 491.640 2.860 1 30 JFEFHN COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc(OCC[NH+]3CCCCC3)cc2)C(=O)N[O-])cc1 ZINC000013520853 562970830 /nfs/dbraw/zinc/97/08/30/562970830.db2.gz FLIOXLIZONFFSH-XMMPIXPASA-N 0 3 476.595 2.840 1 30 JFEFHN C=CCN(CCOc1ccccc1)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 ZINC000026265366 563024874 /nfs/dbraw/zinc/02/48/74/563024874.db2.gz LIABKVBNEYFRTL-UHFFFAOYSA-N 0 3 452.598 2.522 1 30 JFEFHN Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3C[NH2+]CC[C@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028374334 563062643 /nfs/dbraw/zinc/06/26/43/563062643.db2.gz YCBSBKZAEBKTSY-XMSQKQJNSA-N 0 3 469.563 2.627 1 30 JFEFHN CCCCc1nc2cc(C(=O)NC(=O)NCCCCCC(=O)N[O-])ccc2n1CC[NH+]1CCCC1 ZINC000049046823 563199430 /nfs/dbraw/zinc/19/94/30/563199430.db2.gz RYJVQXRRTHIVGC-UHFFFAOYSA-N 0 3 486.617 2.980 1 30 JFEFHN Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CC[NH2+]C[C@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028354562 563061357 /nfs/dbraw/zinc/06/13/57/563061357.db2.gz VTKKCTKODCNOOX-VGOFRKELSA-N 0 3 469.563 2.627 1 30 JFEFHN Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)N[O-])CC[NH2+]C3)cc2)c2ccccc2n1 ZINC000028373811 563062532 /nfs/dbraw/zinc/06/25/32/563062532.db2.gz QKSLJJWUWAALHK-XMMPIXPASA-N 0 3 469.563 2.771 1 30 JFEFHN Oc1ccc(CCNc2nc(N=NCc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1 ZINC000045229721 563180995 /nfs/dbraw/zinc/18/09/95/563180995.db2.gz VXGKYFMTTJZAIU-CVKSISIWSA-N 0 3 452.950 2.741 1 30 JFEFHN COc1ccc([C@H]2CNC3=C2C(=O)c2c(CCN)cn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1 ZINC000045299766 563185381 /nfs/dbraw/zinc/18/53/81/563185381.db2.gz JHLILKLQZWUAQZ-HXUWFJFHSA-N 0 3 491.569 2.563 1 30 JFEFHN CN(C)CCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1 ZINC000013813417 562995997 /nfs/dbraw/zinc/99/59/97/562995997.db2.gz HMTOSAULPVTKEX-XMMPIXPASA-N 0 3 478.622 2.606 1 30 JFEFHN COc1cccc(-n2ncc3c2ncnc3N=NCc2ccc(C(=O)NCCN(C)C)cc2)c1 ZINC000014946200 563006737 /nfs/dbraw/zinc/00/67/37/563006737.db2.gz PGJTVDLNKJZVEU-CCVNUDIWSA-N 0 3 458.526 2.562 1 30 JFEFHN O=C1C2[C@@H](C(=O)N1OS(=O)(=O)c1ccccc1)N(Cc1ccccc1)C(=O)N2Cc1ccccc1 ZINC000018153913 563014549 /nfs/dbraw/zinc/01/45/49/563014549.db2.gz ZNQXPIBRCRGKBW-VXKWHMMOSA-N 0 3 491.525 2.551 1 30 JFEFHN CCN(CC)CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO ZINC000028007297 563054581 /nfs/dbraw/zinc/05/45/81/563054581.db2.gz NQUUIXIBNFFYTG-APYJYERMSA-N 0 3 461.499 2.804 1 30 JFEFHN Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3C[NH2+]CC[C@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028374327 563062545 /nfs/dbraw/zinc/06/25/45/563062545.db2.gz YCBSBKZAEBKTSY-PGRDOPGGSA-N 0 3 469.563 2.627 1 30 JFEFHN C[C@@](Cc1ccc(OCC[NH+]2CCCCC2)cc1)(C(=O)N[O-])S(=O)(=O)c1cccs1 ZINC000013520944 562970797 /nfs/dbraw/zinc/97/07/97/562970797.db2.gz JEALYKJUQQXXBO-OAQYLSRUSA-N 0 3 452.598 2.893 1 30 JFEFHN N#CNC(=N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000013556256 562973708 /nfs/dbraw/zinc/97/37/08/562973708.db2.gz XNDXLWXMLIMVAF-NZHOUOPXSA-N 0 3 496.571 2.780 1 30 JFEFHN N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cncc(Br)c3)C2)cc1 ZINC000013863876 563003646 /nfs/dbraw/zinc/00/36/46/563003646.db2.gz DXZIXKOCIQSMJW-FQEVSTJZSA-N 0 3 465.355 2.965 1 30 JFEFHN Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CC[NH2+]C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028354539 563061306 /nfs/dbraw/zinc/06/13/06/563061306.db2.gz VTKKCTKODCNOOX-JTSKRJEESA-N 0 3 469.563 2.627 1 30 JFEFHN Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CC[NH2+]C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028354546 563061332 /nfs/dbraw/zinc/06/13/32/563061332.db2.gz VTKKCTKODCNOOX-VGSWGCGISA-N 0 3 469.563 2.627 1 30 JFEFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](CC#N)CCc1ccccc1 ZINC000029126800 563095232 /nfs/dbraw/zinc/09/52/32/563095232.db2.gz OEYBHIGZLOCAEO-FGZHOGPDSA-N 0 3 461.570 2.872 1 30 JFEFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)CCc1ccccc1 ZINC000029126799 563095266 /nfs/dbraw/zinc/09/52/66/563095266.db2.gz OEYBHIGZLOCAEO-FCHUYYIVSA-N 0 3 461.570 2.872 1 30 JFEFHN CCNC(=O)NCCNC(=O)c1cccc2c1nc1ccccc1c2NCCN(C)C(=S)NC ZINC000035975440 563121616 /nfs/dbraw/zinc/12/16/16/563121616.db2.gz MOLOANUARWOZLE-UHFFFAOYSA-N 0 3 481.626 2.696 1 30 JFEFHN NCC#Cc1c(N)nccc1Oc1ccc(NC(=O)NC(=O)Cc2ccc(F)cc2)cc1F ZINC000040979989 563162411 /nfs/dbraw/zinc/16/24/11/563162411.db2.gz NDRBDNKFYLWQEU-UHFFFAOYSA-N 0 3 451.433 2.935 1 30 JFEFHN COc1ccc2ncc(C#N)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000045302942 563186952 /nfs/dbraw/zinc/18/69/52/563186952.db2.gz DDWWEIKSGZBNMN-UHFFFAOYSA-N 0 3 489.605 2.746 1 30 JFEFHN N#Cc1cc(CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)ccc1-c1ccccc1 ZINC000049090017 563202089 /nfs/dbraw/zinc/20/20/89/563202089.db2.gz XPRKIHLPNRANSK-HSZRJFAPSA-N 0 3 460.607 2.790 1 30 JFEFHN CN(CCCc1ccc(C#N)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1 ZINC000013492572 562969768 /nfs/dbraw/zinc/96/97/68/562969768.db2.gz CXAWVEXUZCTTKM-UHFFFAOYSA-N 0 3 472.597 2.582 1 30 JFEFHN C=CCN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000026745825 563034965 /nfs/dbraw/zinc/03/49/65/563034965.db2.gz AJTVZVMSGMQPCL-UHFFFAOYSA-N 0 3 467.613 2.539 1 30 JFEFHN N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(=O)NCc1cc(Cl)ccc1CN ZINC000028525487 563067579 /nfs/dbraw/zinc/06/75/79/563067579.db2.gz LGPYFKQSVODCRK-UHFFFAOYSA-N 0 3 486.910 2.762 1 30 JFEFHN C=C(C)CN([C@H]1CNC[C@@H]1N(CC(=C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000029056030 563093592 /nfs/dbraw/zinc/09/35/92/563093592.db2.gz HWDVJGNOOBALJV-ZEQRLZLVSA-N 0 3 489.663 2.861 1 30 JFEFHN CC(C)[NH2+]C[C@@H]1CCc2cc(/C=N/[N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])cc2N1 ZINC000029392333 563101891 /nfs/dbraw/zinc/10/18/91/563101891.db2.gz BSKWKDLENQEFJS-RSFOSLOZSA-N 0 3 476.515 2.540 1 30 JFEFHN Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CC[NH2+]C[C@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028354553 563061298 /nfs/dbraw/zinc/06/12/98/563061298.db2.gz VTKKCTKODCNOOX-HTAPYJJXSA-N 0 3 469.563 2.627 1 30 JFEFHN Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3C[NH2+]CC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028374322 563062599 /nfs/dbraw/zinc/06/25/99/563062599.db2.gz YCBSBKZAEBKTSY-GCJKJVERSA-N 0 3 469.563 2.627 1 30 JFEFHN Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)N[O-])CC2)ccc1-c1cccc(OCC[NH3+])c1 ZINC000028970157 563089633 /nfs/dbraw/zinc/08/96/33/563089633.db2.gz MIINGMFBCOVDAE-UHFFFAOYSA-N 0 3 475.611 2.793 1 30 JFEFHN CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N ZINC000040867128 563151332 /nfs/dbraw/zinc/15/13/32/563151332.db2.gz DBYNWOSOVYVBOA-ONIAQPFYSA-N 0 3 470.467 2.778 1 30 JFEFHN CCN(CC)CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO ZINC000058533779 563206951 /nfs/dbraw/zinc/20/69/51/563206951.db2.gz NQUUIXIBNFFYTG-ICACTRECSA-N 0 3 461.499 2.804 1 30 JFEFHN