smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)NCC[NH+]1CCCC1)C(=O)NC)[P@](=O)([O-])O ZINC000003927335 562930025 /nfs/dbraw/zinc/93/00/25/562930025.db2.gz JJXNAUYKULSHCX-XYJFISCASA-N 0 1 477.543 -0.263 1 0 JBAFMN CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)NCC[NH+]1CCCC1)C(=O)NC)[P@@](=O)([O-])O ZINC000003927335 562930023 /nfs/dbraw/zinc/93/00/23/562930023.db2.gz JJXNAUYKULSHCX-XYJFISCASA-N 0 1 477.543 -0.263 1 0 JBAFMN C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000013478588 562967256 /nfs/dbraw/zinc/96/72/56/562967256.db2.gz RZZXLHCBXYDTOF-KPQYALRZSA-N 0 1 495.580 -0.030 1 0 in-vivo JBAFMN C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000013478590 562967238 /nfs/dbraw/zinc/96/72/38/562967238.db2.gz WNYNLZIGNIJEJM-KPQYALRZSA-N 0 1 495.580 -0.030 1 0 in-vivo JBAFMN [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C(=O)C(=O)[O-] ZINC000013491437 562969494 /nfs/dbraw/zinc/96/94/94/562969494.db2.gz SSNYJNZYMNRYCK-BBWFWOEESA-N 0 1 468.551 -0.132 1 0 JBAFMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000013541430 562973105 /nfs/dbraw/zinc/97/31/05/562973105.db2.gz MDLYOLZXUHQCKJ-BZSNNMDCSA-N 0 1 491.593 -0.964 1 0 JBAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(N)=O ZINC000013581434 562975818 /nfs/dbraw/zinc/97/58/18/562975818.db2.gz AFNRQBXHTFGQNH-ACRUOGEOSA-N 0 1 454.527 -0.205 1 0 JBAFMN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(N)=O ZINC000013743777 562987748 /nfs/dbraw/zinc/98/77/48/562987748.db2.gz NJQPVEUMTJOWMI-MUGJNUQGSA-N 0 1 477.606 -0.419 1 0 JBAFMN CCCCS(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)c1n[nH]c2cc(C(N)=[NH2+])ccc21)C(=O)[O-] ZINC000013776223 562990917 /nfs/dbraw/zinc/99/09/17/562990917.db2.gz ULMWVACPLANFSN-AWEZNQCLSA-N 0 1 481.535 -0.744 1 0 JBAFMN CCCCS(=O)(=O)N[C@H](CNC(=O)CCNC(=O)c1n[nH]c2cc(C(N)=[NH2+])ccc21)C(=O)[O-] ZINC000013776225 562990872 /nfs/dbraw/zinc/99/08/72/562990872.db2.gz ULMWVACPLANFSN-CQSZACIVSA-N 0 1 481.535 -0.744 1 0 JBAFMN C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000013826145 562998374 /nfs/dbraw/zinc/99/83/74/562998374.db2.gz FXLMJAFFLZEZHN-IRNNPGBSSA-N 0 1 495.580 -0.030 1 0 JBAFMN CN1C[C@@H](NS(C)(=O)=O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C ZINC000014979219 563010761 /nfs/dbraw/zinc/01/07/61/563010761.db2.gz KVQATFBBHKUIDY-KBPBESRZSA-N 0 1 453.496 -0.151 1 0 JBAFMN CN1CCN(S(C)(=O)=O)C[C@@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C ZINC000014979306 563010899 /nfs/dbraw/zinc/01/08/99/563010899.db2.gz MWPWGZXQCAMTQA-CQSZACIVSA-N 0 1 453.496 -0.197 1 0 JBAFMN CN(C)S(=O)(=O)N1CCN(C)[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1 ZINC000014979311 563010988 /nfs/dbraw/zinc/01/09/88/563010988.db2.gz VLXQXSPUFLVMKN-OAHLLOKOSA-N 0 1 482.538 -0.350 1 0 JBAFMN CSc1nc2c(nc(C)c(=O)n2[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[nH]1 ZINC000017217596 563013836 /nfs/dbraw/zinc/01/38/36/563013836.db2.gz OCGCRXHKNHZQSV-MHMFGPJMSA-N 0 1 482.471 -0.166 1 0 JBAFMN C=CS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)C(=O)[O-] ZINC000026159568 563022787 /nfs/dbraw/zinc/02/27/87/563022787.db2.gz XKSSBLZLZBCROG-LBPRGKRZSA-N 0 1 457.534 -0.608 1 0 JBAFMN NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CC(=O)NC(=O)N1Cc1ccccc1 ZINC000026189593 563024164 /nfs/dbraw/zinc/02/41/64/563024164.db2.gz PQUSSSUBTSOJEO-KURKYZTESA-N 0 1 481.513 -0.576 1 0 JBAFMN NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C(=O)N1 ZINC000026249889 563024430 /nfs/dbraw/zinc/02/44/30/563024430.db2.gz XETGBDDYJYNADH-RCCFBDPRSA-N 0 1 481.513 -0.576 1 0 JBAFMN CCCCCN1C(=O)C[C@@H](C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]2C(N)=O)NC1=O ZINC000026249896 563024438 /nfs/dbraw/zinc/02/44/38/563024438.db2.gz YLWYFUSTRGCWQL-ARFHVFGLSA-N 0 1 461.523 -0.586 1 0 JBAFMN COC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2O)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026502594 563029281 /nfs/dbraw/zinc/02/92/81/563029281.db2.gz AOGDXYUNJQNCJU-ULQDDVLXSA-N 0 1 470.482 -0.372 1 0 JBAFMN COc1ccc(OCCCN2CCN(C[C@@H](O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000027713062 563049940 /nfs/dbraw/zinc/04/99/40/563049940.db2.gz XSXPUCMLKLXMBW-GOSISDBHSA-N 0 1 486.573 -0.110 1 0 JBAFMN COc1ccc(OCCCN2CCN(C[C@H](O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000027713068 563049914 /nfs/dbraw/zinc/04/99/14/563049914.db2.gz XSXPUCMLKLXMBW-SFHVURJKSA-N 0 1 486.573 -0.110 1 0 JBAFMN COc1ccc(OCCCN2CCN(C[C@@H](O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1 ZINC000027713412 563049902 /nfs/dbraw/zinc/04/99/02/563049902.db2.gz ZAXZQCLZWQXOJU-GOSISDBHSA-N 0 1 486.573 -0.110 1 0 JBAFMN COc1ccc(OCCCN2CCN(C[C@H](O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1 ZINC000027713417 563049955 /nfs/dbraw/zinc/04/99/55/563049955.db2.gz ZAXZQCLZWQXOJU-SFHVURJKSA-N 0 1 486.573 -0.110 1 0 JBAFMN Cn1cnc2c1c(=O)n(C[C@@H](O)CN1CCN(CCCOc3ccccc3)CC1)c(=O)n2C ZINC000027714173 563050031 /nfs/dbraw/zinc/05/00/31/563050031.db2.gz SYNGHSIVGKCJPY-SFHVURJKSA-N 0 1 456.547 -0.119 1 0 JBAFMN Cn1cnc2c1c(=O)n(C[C@H](O)CN1CCN(CCCOc3ccccc3)CC1)c(=O)n2C ZINC000027714178 563049987 /nfs/dbraw/zinc/04/99/87/563049987.db2.gz SYNGHSIVGKCJPY-GOSISDBHSA-N 0 1 456.547 -0.119 1 0 JBAFMN Cn1c2ncn(C[C@@H](O)CN3CCN(CCCOc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027719449 563050089 /nfs/dbraw/zinc/05/00/89/563050089.db2.gz LXHPYYMQAMXMRD-SFHVURJKSA-N 0 1 456.547 -0.119 1 0 JBAFMN Cn1c2ncn(C[C@H](O)CN3CCN(CCCOc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027719456 563050178 /nfs/dbraw/zinc/05/01/78/563050178.db2.gz LXHPYYMQAMXMRD-GOSISDBHSA-N 0 1 456.547 -0.119 1 0 JBAFMN Cn1c2ncn(C[C@@H](O)CN3CCN(C[C@@H](O)CSc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027729783 563050661 /nfs/dbraw/zinc/05/06/61/563050661.db2.gz LVKAYEZXTPBETG-ZWKOTPCHSA-N 0 1 488.614 -0.435 1 0 JBAFMN Cn1c2ncn(C[C@H](O)CN3CCN(C[C@@H](O)CSc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027729794 563050668 /nfs/dbraw/zinc/05/06/68/563050668.db2.gz LVKAYEZXTPBETG-QZTJIDSGSA-N 0 1 488.614 -0.435 1 0 JBAFMN Cn1c2ncn(C[C@@H](O)CN3CCN(C[C@H](O)CSc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027729817 563050675 /nfs/dbraw/zinc/05/06/75/563050675.db2.gz LVKAYEZXTPBETG-ROUUACIJSA-N 0 1 488.614 -0.435 1 0 JBAFMN Cn1c2ncn(C[C@H](O)CN3CCN(C[C@H](O)CSc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027729829 563050687 /nfs/dbraw/zinc/05/06/87/563050687.db2.gz LVKAYEZXTPBETG-MSOLQXFVSA-N 0 1 488.614 -0.435 1 0 JBAFMN C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCNC=O ZINC000027858920 563052045 /nfs/dbraw/zinc/05/20/45/563052045.db2.gz LVAXYXGGTQRBOY-XPGWFJOJSA-N 0 1 455.515 -0.686 1 0 JBAFMN C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)NC(=O)CNC=O ZINC000027859620 563052185 /nfs/dbraw/zinc/05/21/85/563052185.db2.gz BHIIDIKPGHSLJW-CZAAIQMYSA-N 0 1 469.542 -0.344 1 0 JBAFMN C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)NC(=O)CC(N)=O ZINC000027875186 563052667 /nfs/dbraw/zinc/05/26/67/563052667.db2.gz MHBLEZYRCKJVNX-WNYOCNMUSA-N 0 1 455.515 -0.557 1 0 JBAFMN CN1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)O[C@@H]2O)C1 ZINC000028529717 563068540 /nfs/dbraw/zinc/06/85/40/563068540.db2.gz IMKLAZABQHZAJN-IUUWJXCHSA-N 0 1 458.515 -0.380 1 0 JBAFMN CN1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)O[C@H]2O)C1 ZINC000028529719 563068534 /nfs/dbraw/zinc/06/85/34/563068534.db2.gz IMKLAZABQHZAJN-AQBJMCTPSA-N 0 1 458.515 -0.380 1 0 JBAFMN C[C@@H]1C[C@@H](O)N(CCCN2CCN(CCCN3C(=S)N[C@H](C)C[C@@H]3O)CC2)C(=S)N1 ZINC000028713929 563077504 /nfs/dbraw/zinc/07/75/04/563077504.db2.gz RSPRCYCCIJSVOY-TVFCKZIOSA-N 0 1 458.698 -0.042 1 0 JBAFMN C[C@@H]1C[C@H](O)N(CCCN2CCN(CCCN3C(=S)N[C@@H](C)C[C@H]3O)CC2)C(=S)N1 ZINC000028713930 563077455 /nfs/dbraw/zinc/07/74/55/563077455.db2.gz RSPRCYCCIJSVOY-FZDBZEDMSA-N 0 1 458.698 -0.042 1 0 JBAFMN C[C@@H]1C[C@H](O)N(CCCN2CCN(CCCN3C(=S)N[C@H](C)C[C@@H]3O)CC2)C(=S)N1 ZINC000028713931 563077535 /nfs/dbraw/zinc/07/75/35/563077535.db2.gz RSPRCYCCIJSVOY-BDXSIMOUSA-N 0 1 458.698 -0.042 1 0 JBAFMN C[C@@H]1C[C@H](O)N(CCCN2CCN(CCCN3C(=S)N[C@@H](C)C[C@@H]3O)CC2)C(=S)N1 ZINC000028713932 563077521 /nfs/dbraw/zinc/07/75/21/563077521.db2.gz RSPRCYCCIJSVOY-MHORFTMASA-N 0 1 458.698 -0.042 1 0 JBAFMN CCNC(=O)c1cnn(-c2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Nc3ccncc3)n2)c1 ZINC000028817741 563079914 /nfs/dbraw/zinc/07/99/14/563079914.db2.gz VPMKGKFXDBVXCS-KHTYJDQRSA-N 0 1 481.473 -0.488 1 0 JBAFMN C[C@H](C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O)N1Cc2cc(O)ccc2C[C@H](N)C1=O ZINC000029054110 563093364 /nfs/dbraw/zinc/09/33/64/563093364.db2.gz ACFTTXWQZSBVGL-OREJSRFESA-N 0 1 479.537 -0.452 1 0 in-vivo JBAFMN C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O ZINC000029329979 563100608 /nfs/dbraw/zinc/10/06/08/563100608.db2.gz JWZLANUHRXGDET-JVPBZIDWSA-N 0 1 455.515 -0.904 1 0 JBAFMN CCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)C(=O)[O-] ZINC000029569955 563107753 /nfs/dbraw/zinc/10/77/53/563107753.db2.gz DQHQIVAKLNPCRD-ZDUSSCGKSA-N 0 1 473.577 -0.341 1 0 JBAFMN CCNC(=O)C[C@H]1O[C@@H](n2cnc3c2ncnc3NNc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H]1O ZINC000034800603 563115290 /nfs/dbraw/zinc/11/52/90/563115290.db2.gz FJFFAMCWDIHKBJ-XXHPDZBISA-N 0 1 492.518 -0.942 1 0 JBAFMN CC(C)(C)OC(=O)[C@@H]1C[C@H](CC(=O)[O-])[C@H]2CC[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N21 ZINC000035271066 563119737 /nfs/dbraw/zinc/11/97/37/563119737.db2.gz DCMGGXYQQPZFEF-FQKPHLNHSA-N 0 1 468.555 -0.742 1 0 JBAFMN CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(NC(=O)CN)cc1 ZINC000036403805 563129929 /nfs/dbraw/zinc/12/99/29/563129929.db2.gz OMKXQVWQTURLRB-VPRICQMDSA-N 0 1 450.492 -0.800 1 0 JBAFMN CN1CCN(C(=O)C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)CC1 ZINC000036925342 563130875 /nfs/dbraw/zinc/13/08/75/563130875.db2.gz DPAFVBVGSXRSSW-UHFFFAOYSA-N 0 1 488.520 -0.320 1 0 JBAFMN Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1 ZINC000039282064 563136536 /nfs/dbraw/zinc/13/65/36/563136536.db2.gz ULPSIXJUWVTPGF-XHBSWPGZSA-N 0 1 461.529 -0.259 1 0 JBAFMN CN1CCN(S(C)(=O)=O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C ZINC000040602218 563146883 /nfs/dbraw/zinc/14/68/83/563146883.db2.gz MWPWGZXQCAMTQA-AWEZNQCLSA-N 0 1 453.496 -0.197 1 0 JBAFMN CN(C)S(=O)(=O)N1CCN(C)[C@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1 ZINC000040602220 563146847 /nfs/dbraw/zinc/14/68/47/563146847.db2.gz VLXQXSPUFLVMKN-HNNXBMFYSA-N 0 1 482.538 -0.350 1 0 JBAFMN COc1cccc(CNC(=O)c2nc(C(C)(C)NC(=O)C(=O)N(C)C)n(C)c(=O)c2O)c1OC ZINC000040873414 563151720 /nfs/dbraw/zinc/15/17/20/563151720.db2.gz HIUQYSIFZDXRMS-UHFFFAOYSA-N 0 1 475.502 -0.127 1 0 JBAFMN Cn1c(=O)c(O)c(C(=O)NCc2ccc(F)cc2)nc1C(C)(C)NC(=O)C(=O)N1CCOCC1 ZINC000040981234 563162499 /nfs/dbraw/zinc/16/24/99/563162499.db2.gz DWNWXQVKMRJASU-UHFFFAOYSA-N 0 1 475.477 -0.235 1 0 JBAFMN CN(C)S(=O)(=O)N1CCN(C)[C@@](C)(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1 ZINC000043012423 563164147 /nfs/dbraw/zinc/16/41/47/563164147.db2.gz JDWXOQZIHBLXRS-OAQYLSRUSA-N 0 1 496.565 -0.176 1 0 JBAFMN CN(C)S(=O)(=O)N1CCN(C)[C@](C)(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1 ZINC000043012426 563164160 /nfs/dbraw/zinc/16/41/60/563164160.db2.gz JDWXOQZIHBLXRS-NRFANRHFSA-N 0 1 496.565 -0.176 1 0 JBAFMN CN1CCN(S(C)(=O)=O)C[C@]1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C ZINC000043061662 563165812 /nfs/dbraw/zinc/16/58/12/563165812.db2.gz ZUEYJJHLMMKJSS-HXUWFJFHSA-N 0 1 467.523 -0.023 1 0 JBAFMN CN1CCN(S(C)(=O)=O)C[C@@]1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C ZINC000043061666 563165814 /nfs/dbraw/zinc/16/58/14/563165814.db2.gz ZUEYJJHLMMKJSS-FQEVSTJZSA-N 0 1 467.523 -0.023 1 0 JBAFMN O=C1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000045287970 563184388 /nfs/dbraw/zinc/18/43/88/563184388.db2.gz NCNXMTHKKFBWAH-ZSGPHXLJSA-N 0 1 455.514 -0.637 1 0 JBAFMN O=C1CS[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000045287972 563184359 /nfs/dbraw/zinc/18/43/59/563184359.db2.gz NCNXMTHKKFBWAH-NKGKWGDASA-N 0 1 455.514 -0.637 1 0 JBAFMN O=C1CS[C@@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000045301691 563185924 /nfs/dbraw/zinc/18/59/24/563185924.db2.gz NCNXMTHKKFBWAH-RNJTYBCJSA-N 0 1 455.514 -0.637 1 0 JBAFMN O=C1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000045301693 563185861 /nfs/dbraw/zinc/18/58/61/563185861.db2.gz NCNXMTHKKFBWAH-BVPBIZIASA-N 0 1 455.514 -0.637 1 0 JBAFMN CCNC(=O)C[C@H]1O[C@H](n2cnc3c2ncnc3NNc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H]1O ZINC000049114273 563202746 /nfs/dbraw/zinc/20/27/46/563202746.db2.gz FJFFAMCWDIHKBJ-OYWVLEMYSA-N 0 1 492.518 -0.942 1 0 JBAFMN O=C(NCCN1CCOCC1)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000013133553 562961552 /nfs/dbraw/zinc/96/15/52/562961552.db2.gz QOZRXXQPZZJHJQ-UHFFFAOYSA-N 0 1 450.517 -0.389 3 0 JBAFMN