smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)no1 ZINC000001781121 194138897 /nfs/dbraw/zinc/13/88/97/194138897.db2.gz WVVGMRLUTYTSLN-UHFFFAOYSA-N -1 0 490.563 2.821 50 0 JFAARM O=C1N[C@@](NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1CCc1ccccc1 ZINC000002382569 194160441 /nfs/dbraw/zinc/16/04/41/194160441.db2.gz OCCPPQMHZSUDSR-KRWDZBQOSA-N -1 0 461.849 2.876 50 0 JFAARM Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](CCCCNC(N)=O)C(=O)[O-])c(C)c3cc2c1C ZINC000002111260 194157024 /nfs/dbraw/zinc/15/70/24/194157024.db2.gz YCRNUHVFVUSPAW-GOSISDBHSA-N -1 0 471.510 2.805 50 0 biogenic JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4cc(C)cc(C)c4)[C@H]3SC2)s1 ZINC000002803208 194165765 /nfs/dbraw/zinc/16/57/65/194165765.db2.gz YOGXJTZNMIFKFH-RDTXWAMCSA-N -1 0 476.605 2.608 50 0 JFAARM COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000002956078 194179655 /nfs/dbraw/zinc/17/96/55/194179655.db2.gz VWFQSUWKJRZIJS-PNDHZVEESA-N -1 0 454.479 2.810 50 0 JFAARM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)NC(=O)CO2 ZINC000003346620 194293437 /nfs/dbraw/zinc/29/34/37/194293437.db2.gz DAEMWJIXGFIJSW-UHFFFAOYSA-N -1 0 472.500 2.920 50 0 JFAARM Cc1nnc(NNC=C2c3ccccc3C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)[n-]c1=O ZINC000003371375 194305618 /nfs/dbraw/zinc/30/56/18/194305618.db2.gz YGRKHORYTAKXFM-YBEGLDIGSA-N -1 0 456.384 2.637 50 0 JFAARM COc1cc(OC)c([N-]S(=O)(=O)c2cccc(C(=O)O[C@H]3CCOC3=O)c2)cc1Cl ZINC000003529711 194335533 /nfs/dbraw/zinc/33/55/33/194335533.db2.gz DHTDJVVCTOBZHQ-HNNXBMFYSA-N -1 0 455.872 2.630 50 0 JFAARM CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1cc(Br)c(OCC(=O)[O-])c(OCC)c1 ZINC000008456205 194453921 /nfs/dbraw/zinc/45/39/21/194453921.db2.gz OMYBGOOWPVWWGJ-HNNXBMFYSA-N -1 0 473.345 2.667 50 0 JFAARM CCc1c2c(cc(=O)n1CCCN1CCOCC1)[n-]n(-c1ccc(C(F)(F)F)cc1)c2=O ZINC000012866980 195161673 /nfs/dbraw/zinc/16/16/73/195161673.db2.gz JHESKYYOWZPHPU-UHFFFAOYSA-N -1 0 450.461 2.784 50 0 JFAARM CC(C)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000012885036 195170291 /nfs/dbraw/zinc/17/02/91/195170291.db2.gz KIARNTANADSBPW-PKOBYXMFSA-N -1 0 475.586 2.685 50 0 biogenic JFAARM O=C([O-])[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000020677627 195202594 /nfs/dbraw/zinc/20/25/94/195202594.db2.gz AJHSMUSJBIUUSD-NTKDMRAZSA-N -1 0 483.590 2.677 50 0 JFAARM COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=O)n([C@@H](C)CCc4ccccc4)c1=O)N(C)CC3)OCO2 ZINC000020757867 195216215 /nfs/dbraw/zinc/21/62/15/195216215.db2.gz QFNGFUUGROOADX-YCRPNKLZSA-N -1 0 479.533 2.751 50 0 biogenic JFAARM CC1(C)CC(=O)c2c(O)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])cc2O1 ZINC000020761648 195217855 /nfs/dbraw/zinc/21/78/55/195217855.db2.gz WGRXUCNUVRLWSR-KRWDZBQOSA-N -1 0 452.463 2.808 50 0 biogenic JFAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)n1 ZINC000021449189 195301418 /nfs/dbraw/zinc/30/14/18/195301418.db2.gz QSQSKUBOLURQIJ-UHFFFAOYSA-N -1 0 469.523 2.670 50 0 JFAARM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cc1 ZINC000059250658 195396564 /nfs/dbraw/zinc/39/65/64/195396564.db2.gz ALOWZPRSZUEKPM-UHFFFAOYSA-N -1 0 452.414 2.916 50 0 JFAARM CC(=O)N1CCN([C@H](c2sc3nc(C)nn3c2[O-])c2cccc(Br)c2)CC1 ZINC000022627463 519590830 /nfs/dbraw/zinc/59/08/30/519590830.db2.gz JEUATZDRESXYGK-HNNXBMFYSA-N -1 0 450.362 2.821 50 0 JFAARM CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008790841 519798070 /nfs/dbraw/zinc/79/80/70/519798070.db2.gz CMRHZPPVBJRKQQ-PKOBYXMFSA-N -1 0 475.586 2.685 50 0 biogenic JFAARM CCCNC(=O)CN1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2C(=O)[O-])CC1 ZINC000033078721 519876984 /nfs/dbraw/zinc/87/69/84/519876984.db2.gz XQFSMBCBXUJRHC-UHFFFAOYSA-N -1 0 458.946 2.939 50 0 JFAARM CCN(CC)C(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C(C)(C)C)ccc3n2)CC1 ZINC000033260769 520483074 /nfs/dbraw/zinc/48/30/74/520483074.db2.gz NPDBSMSSOLJFOJ-UHFFFAOYSA-N -1 0 469.586 2.908 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000033253263 520618046 /nfs/dbraw/zinc/61/80/46/520618046.db2.gz UTRPGRKNSCOFDH-UHFFFAOYSA-N -1 0 488.610 2.532 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1 ZINC000033253162 520618999 /nfs/dbraw/zinc/61/89/99/520618999.db2.gz BHPLYLQQDATJSR-UHFFFAOYSA-N -1 0 488.610 2.532 50 0 JFAARM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1 ZINC000016383643 520641746 /nfs/dbraw/zinc/64/17/46/520641746.db2.gz ZDPGJFHEPWIPCH-UHFFFAOYSA-N -1 0 492.583 2.594 50 0 JFAARM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc1 ZINC000006144459 520642235 /nfs/dbraw/zinc/64/22/35/520642235.db2.gz LEIFRLLABDMAMA-BTYIYWSLSA-N -1 0 485.628 2.612 50 0 JFAARM CCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])C1 ZINC000033253378 521120834 /nfs/dbraw/zinc/12/08/34/521120834.db2.gz BXIWLCXPRGCJFJ-OAHLLOKOSA-N -1 0 462.524 2.974 50 0 JFAARM CCOC(=O)[C@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])C1 ZINC000033253379 521302947 /nfs/dbraw/zinc/30/29/47/521302947.db2.gz BXIWLCXPRGCJFJ-HNNXBMFYSA-N -1 0 462.524 2.974 50 0 JFAARM CNC(=O)c1ccc(-c2nc3cc([N-]S(=O)(=O)c4c(C)nn(C)c4C)ccc3n2C)cc1 ZINC000033277000 521795664 /nfs/dbraw/zinc/79/56/64/521795664.db2.gz FHTLSFPYATVXHV-UHFFFAOYSA-N -1 0 452.540 2.751 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3cccs3)cc2)ncn1 ZINC000006088742 522756299 /nfs/dbraw/zinc/75/62/99/522756299.db2.gz ZAKVNIYGJHYABD-RMKNXTFCSA-N -1 0 475.577 2.874 50 0 JFAARM COCC(=O)Nc1ccc2nc(N3CCN(Cc4ccccc4F)CC3)cc(C(=O)[O-])c2c1 ZINC000033260731 522788637 /nfs/dbraw/zinc/78/86/37/522788637.db2.gz YXBRYPMLELKMKM-UHFFFAOYSA-N -1 0 452.486 2.979 50 0 JFAARM CN(C)C(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4F)ccc3n2)CC1 ZINC000033260649 523987094 /nfs/dbraw/zinc/98/70/94/523987094.db2.gz ALHYZLBCEXUAQZ-UHFFFAOYSA-N -1 0 479.512 2.535 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)[C@@H](NC(N)=O)C(C)C)ccc1N1CCCC1 ZINC000009254443 524642076 /nfs/dbraw/zinc/64/20/76/524642076.db2.gz OJFAYAQNIHKKFP-NRFANRHFSA-N -1 0 489.598 2.728 50 0 JFAARM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1 ZINC000006146620 525002497 /nfs/dbraw/zinc/00/24/97/525002497.db2.gz NEQIFMKIHKCXPF-UHFFFAOYSA-N -1 0 477.539 2.512 50 0 JFAARM Cc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(CC(=O)NC(C)(C)C)CC2)c(C(=O)[O-])c1 ZINC000033253215 525332537 /nfs/dbraw/zinc/33/25/37/525332537.db2.gz NLAXBEROLMJURM-UHFFFAOYSA-N -1 0 488.610 2.531 50 0 JFAARM COc1ccc2[nH]c3c([n-]c(=S)n(CCCCC(=O)N4CCN(c5ncccn5)CC4)c3=O)c2c1 ZINC000002713079 525480788 /nfs/dbraw/zinc/48/07/88/525480788.db2.gz HMELLMUHINBSGO-UHFFFAOYSA-N -1 0 493.593 2.858 50 0 JFAARM Cc1c(C)c2ccc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])cc2oc1=O ZINC000002138467 525677330 /nfs/dbraw/zinc/67/73/30/525677330.db2.gz DLWHAYISQKAJTF-HXUWFJFHSA-N -1 0 450.447 2.788 50 0 biogenic JFAARM O=C([O-])c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)c(NC(=O)c2ccc(F)cc2)c1 ZINC000021882292 526373558 /nfs/dbraw/zinc/37/35/58/526373558.db2.gz LEFYAOBEWTUJEW-UHFFFAOYSA-N -1 0 454.502 2.521 50 0 JFAARM O=C([O-])c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1 ZINC000006183722 526377913 /nfs/dbraw/zinc/37/79/13/526377913.db2.gz RPZUXHBGCBYAHX-UHFFFAOYSA-N -1 0 459.307 2.965 50 0 JFAARM O=C(N[C@H]1C=CS(=O)(=O)C1)c1ccc2nc([N-]S(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000012324097 527012576 /nfs/dbraw/zinc/01/25/76/527012576.db2.gz ZPALRPFQRZUASI-ZDUSSCGKSA-N -1 0 483.980 2.791 50 0 JFAARM Cc1nc2sc([C@@H](c3cccc(Br)c3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022627530 527206129 /nfs/dbraw/zinc/20/61/29/527206129.db2.gz BBNDSXGWNVPPOE-CQSZACIVSA-N -1 0 450.362 2.854 50 0 JFAARM O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)cc2s1 ZINC000012374609 527444953 /nfs/dbraw/zinc/44/49/53/527444953.db2.gz OYOBPACTCUJDFX-UHFFFAOYSA-N -1 0 468.563 2.648 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)C)cc3)cc2)nc(OC)n1 ZINC000000947847 553879852 /nfs/dbraw/zinc/87/98/52/553879852.db2.gz JOCSJFBARUBTBH-UHFFFAOYSA-N -1 0 457.512 2.613 50 0 JFAARM Cc1oc2c(cc3c(C)c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])c(=O)oc3c2C)c1C ZINC000002157336 554073182 /nfs/dbraw/zinc/07/31/82/554073182.db2.gz UESRLRYKBLAEDM-SFHVURJKSA-N -1 0 471.510 2.723 50 0 biogenic JFAARM CCOC(=O)[C@@]([N-]c1ccc(C(=O)OC)cc1)(NS(=O)(=O)c1ccccc1)C(F)(F)F ZINC000002217759 554098842 /nfs/dbraw/zinc/09/88/42/554098842.db2.gz JFRLGSQJNSONDH-GOSISDBHSA-N -1 0 460.430 2.685 50 0 JFAARM NS(=O)(=O)c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000002634442 554255545 /nfs/dbraw/zinc/25/55/45/554255545.db2.gz MWGWVBXFMONEFP-UHFFFAOYSA-N -1 0 473.511 2.961 50 0 JFAARM Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCCO4)[n-]c2=O)cc1C ZINC000002694429 554291795 /nfs/dbraw/zinc/29/17/95/554291795.db2.gz ZXABPCHRFALIHA-UHFFFAOYSA-N -1 0 487.559 2.722 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc(C)cc4C)[C@H]3SC2)s1 ZINC000002805535 554356107 /nfs/dbraw/zinc/35/61/07/554356107.db2.gz GNZSIDMQDBZOPF-KBXCAEBGSA-N -1 0 476.605 2.608 50 0 JFAARM COc1ccccc1Cn1c(=O)c2ccc(C(=O)NCCCN3CCOCC3)cc2[n-]c1=S ZINC000003051948 554424716 /nfs/dbraw/zinc/42/47/16/554424716.db2.gz JAMZHIWFKRACKT-UHFFFAOYSA-N -1 0 468.579 2.568 50 0 JFAARM COc1ccccc1Cn1c(=O)c2ccc(C(=O)N3CCC4(CC3)OCCO4)cc2[n-]c1=S ZINC000003051944 554424817 /nfs/dbraw/zinc/42/48/17/554424817.db2.gz WSDOQBCRDKZWMW-UHFFFAOYSA-N -1 0 467.547 2.721 50 0 JFAARM Cc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1 ZINC000008893172 554781676 /nfs/dbraw/zinc/78/16/76/554781676.db2.gz ZCRBSTDFBGWFIU-LZJOCLMNSA-N -1 0 460.552 2.739 50 0 JFAARM COc1ccc(/C=C(/NC(=O)c2ccc(Br)o2)C(=O)NCCCC(=O)[O-])cc1 ZINC000008935119 554829924 /nfs/dbraw/zinc/82/99/24/554829924.db2.gz GKWUCADTKHAMCN-SDNWHVSQSA-N -1 0 451.273 2.803 50 0 JFAARM CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)CC2=O)cc1 ZINC000009191103 554962886 /nfs/dbraw/zinc/96/28/86/554962886.db2.gz OPUFSNWTPRMCKD-KRWDZBQOSA-N -1 0 465.535 2.831 50 0 JFAARM Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@]1(C3)C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O ZINC000009232876 555005198 /nfs/dbraw/zinc/00/51/98/555005198.db2.gz WMHVKQLNUFTBJG-RBTNQOKQSA-N -1 0 499.571 2.616 50 0 JFAARM Cn1cnnc1Sc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000009377968 555139673 /nfs/dbraw/zinc/13/96/73/555139673.db2.gz FENUNVIWXVWHPF-UHFFFAOYSA-N -1 0 479.609 2.552 50 0 JFAARM O=C([O-])CCC(=O)N(Cc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000009379758 555141637 /nfs/dbraw/zinc/14/16/37/555141637.db2.gz KCEMMKNUBYNPDH-INIZCTEOSA-N -1 0 458.854 2.594 50 0 JFAARM C[C@H](NC(N)=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000009492899 555273754 /nfs/dbraw/zinc/27/37/54/555273754.db2.gz RAKYULXOIJWUAI-VIFPVBQESA-N -1 0 475.752 2.899 50 0 JFAARM O=C([O-])c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000009495849 555280511 /nfs/dbraw/zinc/28/05/11/555280511.db2.gz DFRFJGPPVHNUOS-UHFFFAOYSA-N -1 0 480.926 2.849 50 0 JFAARM Cc1ccc(C(=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000009495808 555280544 /nfs/dbraw/zinc/28/05/44/555280544.db2.gz LIYNJARVWXIQRL-UHFFFAOYSA-N -1 0 460.508 2.504 50 0 JFAARM COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009546167 555340459 /nfs/dbraw/zinc/34/04/59/555340459.db2.gz NLNVTMJPOUQTGS-UHFFFAOYSA-N -1 0 467.569 2.629 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)c2nn(C)c(=O)c3ccccc32)c1 ZINC000009665614 555376720 /nfs/dbraw/zinc/37/67/20/555376720.db2.gz YMDYHIBYUAFDSK-UHFFFAOYSA-N -1 0 464.503 2.995 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(Cl)c4C)c=3c2=O)cc1OC ZINC000009675668 555400432 /nfs/dbraw/zinc/40/04/32/555400432.db2.gz JVPPGWUBATXGCO-RTBURBONSA-N -1 0 457.874 2.598 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cc(Cl)ccc4C)c=3c2=O)cc1OC ZINC000009675675 555400434 /nfs/dbraw/zinc/40/04/34/555400434.db2.gz AIEVSUWFRIXRAC-RTBURBONSA-N -1 0 457.874 2.598 50 0 JFAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009715584 555447962 /nfs/dbraw/zinc/44/79/62/555447962.db2.gz MBSWEHXZNNOVKN-UHFFFAOYSA-N -1 0 492.604 2.981 50 0 JFAARM CCOC(=O)N1CCN(C(=O)CCCn2c(=O)c3[nH]c4ccc(OC)cc4c3[n-]c2=S)CC1 ZINC000009969385 555566418 /nfs/dbraw/zinc/56/64/18/555566418.db2.gz IGKYCFUHZGFXPD-UHFFFAOYSA-N -1 0 473.555 2.630 50 0 JFAARM Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)CC2=O)cc1 ZINC000009971367 555569155 /nfs/dbraw/zinc/56/91/55/555569155.db2.gz KVPCKVMOOKWAGP-QGZVFWFLSA-N -1 0 465.535 2.886 50 0 JFAARM CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1cccc(Br)c1 ZINC000013727071 555600984 /nfs/dbraw/zinc/60/09/84/555600984.db2.gz RHSCKPWKIMBOQA-UHFFFAOYSA-N -1 0 489.369 2.715 50 0 JFAARM C[C@H](N[C@@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)[P@@](=O)([O-])O)c1ccc(Br)cc1 ZINC000013829431 555629959 /nfs/dbraw/zinc/62/99/59/555629959.db2.gz XXZGNAZRWCBSBK-HUTHGQBESA-N -1 0 454.217 2.506 50 0 JFAARM Cc1cc(C)cc(OCC(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000010317972 555682815 /nfs/dbraw/zinc/68/28/15/555682815.db2.gz LVPZYFRDZCNPPS-QGZVFWFLSA-N -1 0 484.534 2.843 50 0 JFAARM Cc1cc(C)c(S(=O)(=O)N(C)CCCC(=O)[O-])cc1N(C)S(=O)(=O)c1ccccc1 ZINC000010435121 555709716 /nfs/dbraw/zinc/70/97/16/555709716.db2.gz RPPCUMOPWDYASP-UHFFFAOYSA-N -1 0 454.570 2.614 50 0 JFAARM Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N(C)CCCC(=O)[O-])c2C)cc1 ZINC000010435130 555709893 /nfs/dbraw/zinc/70/98/93/555709893.db2.gz UBOSNHQIFJTSOH-UHFFFAOYSA-N -1 0 468.597 2.922 50 0 JFAARM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cccc(-c3nnnn3C3CC3)c2)cc1 ZINC000010657313 555730842 /nfs/dbraw/zinc/73/08/42/555730842.db2.gz OQXYKZXOYIUOSY-UHFFFAOYSA-N -1 0 476.584 2.506 50 0 JFAARM Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)[N-]c1ccccc1OC(C)C ZINC000011858145 555837416 /nfs/dbraw/zinc/83/74/16/555837416.db2.gz FFBNDFFUSUJANY-UHFFFAOYSA-N -1 0 452.554 2.958 50 0 JFAARM COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc(OC)c1OC ZINC000011859155 555838565 /nfs/dbraw/zinc/83/85/65/555838565.db2.gz FXBXTDPHFFHMSE-SUNYJGFJSA-N -1 0 460.430 2.878 50 0 JFAARM Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](Cc4ccccc4)C(=O)NCC(=O)[O-])c(C)c3cc2c1C ZINC000011865599 555840536 /nfs/dbraw/zinc/84/05/36/555840536.db2.gz FURXWBXPMFQCPO-OAQYLSRUSA-N -1 0 490.512 2.935 50 0 JFAARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc(C)c(F)c1)CN(C(=O)c1ccnn1C)CC2 ZINC000015001599 555846578 /nfs/dbraw/zinc/84/65/78/555846578.db2.gz NTZBMBPDVPKUHX-UHFFFAOYSA-N -1 0 492.554 2.715 50 0 JFAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(Br)c(C)c1 ZINC000011906404 555854248 /nfs/dbraw/zinc/85/42/48/555854248.db2.gz TWDUPFVVFXBVQF-UHFFFAOYSA-N -1 0 489.369 2.633 50 0 JFAARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc3c(c1)CCC3)CN(C(=O)[C@@H]1CCCO1)CC2 ZINC000011908845 555855647 /nfs/dbraw/zinc/85/56/47/555855647.db2.gz NAQQDHNZJPBMNH-SFHVURJKSA-N -1 0 490.603 2.888 50 0 JFAARM Cc1c2c(cc(=O)n1CCc1ccc(S(N)(=O)=O)cc1)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000012391304 555974261 /nfs/dbraw/zinc/97/42/61/555974261.db2.gz FXDDOQDFIWGYEB-UHFFFAOYSA-N -1 0 481.559 2.653 50 0 JFAARM COCC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(OC)c(OC)cc2Br)cc1 ZINC000023055758 556003476 /nfs/dbraw/zinc/00/34/76/556003476.db2.gz WOVVXSZRPKVNGS-UHFFFAOYSA-N -1 0 459.318 2.852 50 0 JFAARM Cc1noc(C)c1S(=O)(=O)[N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 ZINC000012532637 556003738 /nfs/dbraw/zinc/00/37/38/556003738.db2.gz PPIHZPQNHQQOKP-UHFFFAOYSA-N -1 0 493.563 2.905 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c(NC(=O)Cn2cnc3ccc(F)cc3c2=O)c1 ZINC000023110572 556010658 /nfs/dbraw/zinc/01/06/58/556010658.db2.gz GLIFFKVWWWBKBP-UHFFFAOYSA-N -1 0 498.492 2.689 50 0 JFAARM CCOc1ccc(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2C(=O)NCCCOC)cc1 ZINC000012551979 556034173 /nfs/dbraw/zinc/03/41/73/556034173.db2.gz HCBJYFSOHWIAKT-UHFFFAOYSA-N -1 0 452.529 2.670 50 0 JFAARM O=C(CCc1nc(-c2cccs2)no1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000012556989 556043934 /nfs/dbraw/zinc/04/39/34/556043934.db2.gz DFFZSZRFPSMNIY-UHFFFAOYSA-N -1 0 456.509 2.960 50 0 JFAARM COc1ccccc1-n1c(SCC(=O)N2CCCC[C@@H]2C(=O)[O-])nnc1N1CCCCC1 ZINC000012561281 556054429 /nfs/dbraw/zinc/05/44/29/556054429.db2.gz DHPDUDPDZZNBLF-QGZVFWFLSA-N -1 0 459.572 2.824 50 0 JFAARM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000012584227 556081621 /nfs/dbraw/zinc/08/16/21/556081621.db2.gz RBIOBEXKHMSOOP-UHFFFAOYSA-N -1 0 461.359 2.699 50 0 JFAARM COc1cc(CCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc(OC)c1OC ZINC000016025010 556115705 /nfs/dbraw/zinc/11/57/05/556115705.db2.gz IEPQTENLFFCEMX-UHFFFAOYSA-N -1 0 472.523 2.875 50 0 JFAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCCN1CCN(c3ccccc3F)CC1)c2=O ZINC000016942366 556181319 /nfs/dbraw/zinc/18/13/19/556181319.db2.gz ARPZFSZLLKSRET-UHFFFAOYSA-N -1 0 456.543 2.823 50 0 JFAARM C[C@]1(CSc2ccccc2C(=O)O[C@H](C(=O)N2CCCC2)c2ccccc2)NC(=O)NC1=O ZINC000028063812 556315322 /nfs/dbraw/zinc/31/53/22/556315322.db2.gz BNSMEILAZYNSAH-YADARESESA-N -1 0 467.547 2.897 50 0 JFAARM Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCC(=O)[O-])cc2)cc1 ZINC000013124945 556340436 /nfs/dbraw/zinc/34/04/36/556340436.db2.gz CUADFMKFOWMFLV-PXLXIMEGSA-N -1 0 494.525 2.734 50 0 JFAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1 ZINC000013134498 556363253 /nfs/dbraw/zinc/36/32/53/556363253.db2.gz MSIACLIHHIBZCJ-UHFFFAOYSA-N -1 0 465.940 2.748 50 0 JFAARM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2-n2ncc3c2nc[nH]c3=O)cc1OCC ZINC000032833814 556506786 /nfs/dbraw/zinc/50/67/86/556506786.db2.gz GBLGEMCUEZSQSE-UHFFFAOYSA-N -1 0 455.496 2.707 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)COCc2nc3ccccc3c(=O)[nH]2)c1 ZINC000032908245 556532500 /nfs/dbraw/zinc/53/25/00/556532500.db2.gz SGNFPDJOJKJAIQ-UHFFFAOYSA-N -1 0 494.529 2.888 50 0 JFAARM CCN(CC)C(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2cccc(C)c2)CC1 ZINC000032946934 556562245 /nfs/dbraw/zinc/56/22/45/556562245.db2.gz VDKAHJSWUYANED-UHFFFAOYSA-N -1 0 452.555 2.936 50 0 JFAARM CC(C)[C@H](NC(=O)OCc1ccc(Cl)cc1Cl)C(=O)N[C@@H](CC(=O)[O-])C(=O)CF ZINC000013977974 563005145 /nfs/dbraw/zinc/00/51/45/563005145.db2.gz ANNPALXBOKTDBF-BBRMVZONSA-N -1 0 451.278 2.742 50 0 JFAARM CC[NH+]1CCN(c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3OC)cc2C(=O)[O-])CC1 ZINC000064580586 569620563 /nfs/dbraw/zinc/62/05/63/569620563.db2.gz NLBVAOJQHZVCNL-UHFFFAOYSA-N -1 0 453.948 2.990 50 0 JFAARM CCCCC(=O)Nc1ccc(N2CCN(CC(=O)NCc3ccccc3)CC2)cc1C(=O)[O-] ZINC000064589772 569621109 /nfs/dbraw/zinc/62/11/09/569621109.db2.gz XFQOQINICWRQTO-UHFFFAOYSA-N -1 0 452.555 2.952 50 0 JFAARM COc1ccccc1C(=O)Nc1ccc(N2CCN(CC(=O)N3CCCCC3)CC2)cc1C(=O)[O-] ZINC000064590197 569621266 /nfs/dbraw/zinc/62/12/66/569621266.db2.gz GAXVQCODVGNNAG-UHFFFAOYSA-N -1 0 480.565 2.780 50 0 JFAARM CCN(CC)C(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3OC)c(C(=O)[O-])c2)CC1 ZINC000064590205 569621302 /nfs/dbraw/zinc/62/13/02/569621302.db2.gz OWRSCUUDEBWEFE-UHFFFAOYSA-N -1 0 468.554 2.636 50 0 JFAARM COc1ccc(CC(=O)Nc2ccc(N3CCN(CC(=O)NC(C)(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000064590421 569621427 /nfs/dbraw/zinc/62/14/27/569621427.db2.gz OYSLUVVTGQECCX-UHFFFAOYSA-N -1 0 482.581 2.611 50 0 biogenic JFAARM COc1cc([N-]S(=O)(=O)c2cc(C(=O)N3CCCCC3)n(C)c2C)cc(OC)c1OC ZINC000064922234 569646050 /nfs/dbraw/zinc/64/60/50/569646050.db2.gz FFGSYYBUWXDUDM-UHFFFAOYSA-N -1 0 451.545 2.786 50 0 JFAARM CC(=O)c1ccc([N-]S(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(C)n2)C(=O)CO3)cc1 ZINC000065022367 569648961 /nfs/dbraw/zinc/64/89/61/569648961.db2.gz AQXABSGIBALWGO-UHFFFAOYSA-N -1 0 476.898 2.960 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(C)n2)C(=O)CO3)c(OC)c1 ZINC000065022369 569648965 /nfs/dbraw/zinc/64/89/65/569648965.db2.gz NJTLAFKJUFCTRW-UHFFFAOYSA-N -1 0 494.913 2.775 50 0 JFAARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C)cn3)c(C)n2C)sc1C(=O)N1CCCC1 ZINC000065036365 569653269 /nfs/dbraw/zinc/65/32/69/569653269.db2.gz SSBQGLCOMGZQFO-UHFFFAOYSA-N -1 0 459.597 3.506 50 0 JFAARM CCc1cccc(C)c1[N-]S(=O)(=O)c1cc(-c2noc(C(=O)N3CCOCC3)n2)cs1 ZINC000065097550 569661356 /nfs/dbraw/zinc/66/13/56/569661356.db2.gz UNZGTAPGUWGTAN-UHFFFAOYSA-N -1 0 462.553 2.942 50 0 JFAARM COC(=O)c1ccc([N-]S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)sc2C)cc1 ZINC000065116636 569666512 /nfs/dbraw/zinc/66/65/12/569666512.db2.gz HXYFCFYMAAHTRS-UHFFFAOYSA-N -1 0 476.536 2.930 50 0 JFAARM O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)cnc1N1CCC(CC[NH+]2CCOCC2)CC1 ZINC000035397753 569688239 /nfs/dbraw/zinc/68/82/39/569688239.db2.gz INWGZEBGFSQJQP-UHFFFAOYSA-N -1 0 480.612 2.581 50 0 JFAARM Cc1ccc(S(=O)(=O)[N-]c2cncc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1 ZINC000035429031 569694829 /nfs/dbraw/zinc/69/48/29/569694829.db2.gz ZXUQHACKFTZYIM-UHFFFAOYSA-N -1 0 494.573 2.878 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)cc1OC ZINC000035527553 569699321 /nfs/dbraw/zinc/69/93/21/569699321.db2.gz GOMNLTJVZAETKE-UHFFFAOYSA-N -1 0 464.525 2.852 50 0 JFAARM O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[n-]1)NC1CCCCC1 ZINC000072328569 569702547 /nfs/dbraw/zinc/70/25/47/569702547.db2.gz YXDYUEDSUYOGAW-UHFFFAOYSA-N -1 0 486.413 2.906 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2cnc(N3CCN(c4ccccn4)CC3)nc2)c(C)c1C ZINC000077196720 569705128 /nfs/dbraw/zinc/70/51/28/569705128.db2.gz NIULIAQOKNPWLQ-UHFFFAOYSA-N -1 0 454.556 2.624 50 0 JFAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)Cc3ccccc3)cc2)n1 ZINC000035655086 569705835 /nfs/dbraw/zinc/70/58/35/569705835.db2.gz ZMHHUHCOOBZBLD-UHFFFAOYSA-N -1 0 474.564 2.529 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCCC4)o3)c2)cc1Cl ZINC000085808902 569715480 /nfs/dbraw/zinc/71/54/80/569715480.db2.gz GPSHDPVDAUZGLY-UHFFFAOYSA-N -1 0 451.892 2.764 50 0 JFAARM CCCNS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1Oc1cc(C(=O)[O-])nn1C ZINC000095841726 569728831 /nfs/dbraw/zinc/72/88/31/569728831.db2.gz BVJAWFNXGLWIQJ-UHFFFAOYSA-N -1 0 464.525 2.913 50 0 JFAARM CC(C)CNS(=O)(=O)c1cc(NC(=O)C2CCCC2)ccc1Oc1cc(C(=O)[O-])nn1C ZINC000095841692 569728867 /nfs/dbraw/zinc/72/88/67/569728867.db2.gz FLWCTCRFNWLCSH-UHFFFAOYSA-N -1 0 464.544 2.974 50 0 JFAARM O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1[O-])N1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000095946897 569731112 /nfs/dbraw/zinc/73/11/12/569731112.db2.gz PLCFHSAJEKFXTF-UHFFFAOYSA-N -1 0 494.013 2.667 50 0 JFAARM COC(=O)C[C@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c([O-])nc2ccc(Cl)cn2c1=O ZINC000096115224 569734349 /nfs/dbraw/zinc/73/43/49/569734349.db2.gz QEUAYNYBVYVGIB-CQSZACIVSA-N -1 0 455.854 2.599 50 0 biogenic JFAARM CCOc1ccccc1-c1noc(Cn2[nH][n-]c3c(=O)n(-c4cc(OC)cc(OC)c4)c(=O)c2=3)n1 ZINC000097931209 569746021 /nfs/dbraw/zinc/74/60/21/569746021.db2.gz JSMUSYJYYNOHOF-VQTJNVASSA-N -1 0 478.465 2.646 50 0 JFAARM COc1ccc2c(c1)c([C@@H](C(=O)[O-])[NH+]1CCN(C(=O)OC(C)(C)C)CC1)cn2CCC(=O)[O-] ZINC000036352793 569771404 /nfs/dbraw/zinc/77/14/04/569771404.db2.gz LACDDPIVJQFDKL-FQEVSTJZSA-N -1 0 461.515 2.803 50 0 JFAARM COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(Cc3ccc4c(c3)OCO4)CC1)cn2CCC(=O)[O-] ZINC000036358959 569772270 /nfs/dbraw/zinc/77/22/70/569772270.db2.gz OLKFOBNYBHUOBB-RUZDIDTESA-N -1 0 495.532 2.797 50 0 JFAARM O=C([O-])Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(CCc3ccccn3)CC2)c2ccc(Cl)cc21 ZINC000036360451 569772559 /nfs/dbraw/zinc/77/25/59/569772559.db2.gz WSWUJONETKBHOB-QFIPXVFZSA-N -1 0 456.930 2.760 50 0 JFAARM CCN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)[O-])ccc32)CC1 ZINC000036365954 569773035 /nfs/dbraw/zinc/77/30/35/569773035.db2.gz DVWWEPMISUZXGE-LQWHRVPQSA-N -1 0 454.527 2.537 50 0 JFAARM CCOC(=O)c1[n-]n(C(=O)NC2CCCCC2)c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2 ZINC000100914125 569775516 /nfs/dbraw/zinc/77/55/16/569775516.db2.gz RVNXNVYLNHKCGS-DOTOQJQBSA-N -1 0 480.443 2.840 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1ccc(Br)cc1 ZINC000101076273 569781634 /nfs/dbraw/zinc/78/16/34/569781634.db2.gz BQLFTQCAGZLWGK-SJORKVTESA-N -1 0 497.265 2.721 50 0 JFAARM CCc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4)c=3c2=O)cc1 ZINC000101166132 569785554 /nfs/dbraw/zinc/78/55/54/569785554.db2.gz LNAMHLPHELFFQT-MSOLQXFVSA-N -1 0 456.300 2.943 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc6c(c5)CCC6)c(=O)c3=4)n2)cc1OC ZINC000101262525 569788324 /nfs/dbraw/zinc/78/83/24/569788324.db2.gz DCRZDHYDOCHPFL-LEWJYISDSA-N -1 0 474.477 2.736 50 0 JFAARM CCc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cc(Cl)c(OC)cc4OC)c=3c2=O)cc1 ZINC000101270435 569788653 /nfs/dbraw/zinc/78/86/53/569788653.db2.gz RSGAKJJKFFSUAD-WOJBJXKFSA-N -1 0 471.901 2.852 50 0 JFAARM CCc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cc(Cl)c(OC)cc4OC)c=3c2=O)cc1 ZINC000101270430 569788655 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569804423 /nfs/dbraw/zinc/80/44/23/569804423.db2.gz JUUYSMYHRDDHNK-FQEVSTJZSA-N -1 0 492.532 2.953 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(OC)cc5)c(=O)c3=4)n2)cc1OC ZINC000038655299 569806065 /nfs/dbraw/zinc/80/60/65/569806065.db2.gz JNTXIFAMFZJZFZ-UXHICEINSA-N -1 0 478.465 2.646 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)ccc1C ZINC000101996651 569808812 /nfs/dbraw/zinc/80/88/12/569808812.db2.gz CUEMXNUBOXXMRD-HDICACEKSA-N -1 0 485.562 2.918 50 0 JFAARM COc1cccc(S(=O)(=O)[N-]c2cc3c(cc2Oc2ccccc2)n(C)c(=O)c(=O)n3C)c1 ZINC000102512964 569813684 /nfs/dbraw/zinc/81/36/84/569813684.db2.gz VEPILVGQBRULQE-UHFFFAOYSA-N -1 0 467.503 2.839 50 0 JFAARM CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000040150894 569819764 /nfs/dbraw/zinc/81/97/64/569819764.db2.gz NKYBEPZPPNREOG-UHFFFAOYSA-N -1 0 484.600 2.569 50 0 JFAARM Cc1nn(-c2nc(C)cc(C)n2)cc1[C@@H]1NC(=O)N[C@](O)(C(F)(F)F)C1=C([O-])c1cccs1 ZINC000106213541 569853878 /nfs/dbraw/zinc/85/38/78/569853878.db2.gz MPMDJUQTBAWEAP-ZRGWGRIASA-N -1 0 480.472 2.753 50 0 JFAARM O=C([O-])c1ccccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000148642319 569867951 /nfs/dbraw/zinc/86/79/51/569867951.db2.gz POLJNARIJSROOS-UHFFFAOYSA-N -1 0 452.488 2.893 50 0 in-vitro JFAARM O=C([O-])[C@]12CCC(=O)N1c1ccc(Br)cc1-c1nc(=O)c(-c3ccccc3)nn12 ZINC000170620114 569873166 /nfs/dbraw/zinc/87/31/66/569873166.db2.gz KASRZUXTRIQKOK-HXUWFJFHSA-N -1 0 453.252 2.613 50 0 JFAARM CCCCCN1C(=O)NC(=O)[C@]2(Cc3c(=O)n4cccc(C)c4nc3N3CCCCC[C@H]32)C1=O ZINC000229888477 570041801 /nfs/dbraw/zinc/04/18/01/570041801.db2.gz DXTQZHYOQPSRLT-AVRWGWEMSA-N -1 0 465.554 2.563 50 0 JFAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(Br)cc3)[C@@H]2C1=O ZINC000238881838 570047130 /nfs/dbraw/zinc/04/71/30/570047130.db2.gz BKXAIHBEWJHDDZ-CQXVLEBTSA-N -1 0 521.414 2.757 50 0 JFAARM O=C([O-])CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3cccnc3)[C@@H]2C1=O ZINC000239425970 570051933 /nfs/dbraw/zinc/05/19/33/570051933.db2.gz VODJFQRTEAQHSN-IHLHHUONSA-N -1 0 499.614 2.950 50 0 JFAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3cccs3)[C@@H]2C1=O ZINC000239433069 570052126 /nfs/dbraw/zinc/05/21/26/570052126.db2.gz XEIVENHSMBTYFE-IHDGZJERSA-N -1 0 476.601 2.836 50 0 JFAARM CCN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)[C@@H]4CC=CC[C@H]4C(=O)[O-])cc32)CC1 ZINC000245255054 570059866 /nfs/dbraw/zinc/05/98/66/570059866.db2.gz FBKKLGNUIYPGHR-LZJOCLMNSA-N -1 0 454.527 2.537 50 0 JFAARM COc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)c(OC)c1OC ZINC000245328679 570065982 /nfs/dbraw/zinc/06/59/82/570065982.db2.gz WJAJGFVFAHBDFN-FHSNZYRGSA-N -1 0 460.430 2.878 50 0 JFAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccccc3)[C@@H]2C1=O ZINC000247423524 570068180 /nfs/dbraw/zinc/06/81/80/570068180.db2.gz RWVOQWRAWNRIMW-NSXCTHALSA-N -1 0 470.572 2.775 50 0 JFAARM Cc1c(N=C2SC(CC(=O)[O-])C(=O)N2N=Cc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000252633523 570089631 /nfs/dbraw/zinc/08/96/31/570089631.db2.gz WDZPSYHIHHKTBQ-SFHVURJKSA-N -1 0 463.519 2.925 50 0 JFAARM CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000252694069 570094702 /nfs/dbraw/zinc/09/47/02/570094702.db2.gz HVGCUVAUEAVLRK-VJANTYMQSA-N -1 0 467.607 2.924 50 0 biogenic JFAARM C[C@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000253615012 570104984 /nfs/dbraw/zinc/10/49/84/570104984.db2.gz RFDAIACWWDREDC-IZGPSLTKSA-N -1 0 465.631 2.565 50 0 JFAARM C[C@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000253615014 570105041 /nfs/dbraw/zinc/10/50/41/570105041.db2.gz RFDAIACWWDREDC-MCRQJZNWSA-N -1 0 465.631 2.565 50 0 JFAARM CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)cc1 ZINC000001233946 194077521 /nfs/dbraw/zinc/07/75/21/194077521.db2.gz VROYKWGLNAFFNC-UHFFFAOYSA-N -1 0 458.496 2.946 50 0 JFAARM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=C(C)NCc2cc(OC)c(OC)c(OC)c2)C1=O ZINC000001407392 194116005 /nfs/dbraw/zinc/11/60/05/194116005.db2.gz WLFFEIYSPBOSFK-XSFVSMFZSA-N -1 0 469.494 2.758 50 0 JFAARM O=C(CC[C@@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(c2ccccc2F)CC1 ZINC000002968803 194186618 /nfs/dbraw/zinc/18/66/18/194186618.db2.gz KGIOHIIBHDOIIV-SFHVURJKSA-N -1 0 451.527 2.623 50 0 JFAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1OC ZINC000002972481 194189543 /nfs/dbraw/zinc/18/95/43/194189543.db2.gz ZRYAYEISSCBMRC-FNGUVFISSA-N -1 0 478.526 2.505 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc32)cc1 ZINC000003423606 194319352 /nfs/dbraw/zinc/31/93/52/194319352.db2.gz JYLOXEVHXRSIMQ-UHFFFAOYSA-N -1 0 450.476 2.985 50 0 JFAARM CC(=O)c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c1 ZINC000003424343 194319648 /nfs/dbraw/zinc/31/96/48/194319648.db2.gz PUYMRZRKXUZRMC-UHFFFAOYSA-N -1 0 460.537 2.898 50 0 JFAARM CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)[O-] ZINC000003831141 194362314 /nfs/dbraw/zinc/36/23/14/194362314.db2.gz UWWDHYUMIORJTA-BULFRSBZSA-N -1 0 498.576 2.584 50 0 in-vitro JFAARM CCOC(=O)[C@@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)[O-])C1=O ZINC000003875059 194365817 /nfs/dbraw/zinc/36/58/17/194365817.db2.gz FIQOFIRCTOWDOW-HBFSDRIKSA-N -1 0 476.620 2.972 50 0 in-vitro JFAARM Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000009435410 194782123 /nfs/dbraw/zinc/78/21/23/194782123.db2.gz YCOAROPTJJWRMT-JOCHJYFZSA-N -1 0 498.919 2.514 50 0 JFAARM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1 ZINC000009634872 194837301 /nfs/dbraw/zinc/83/73/01/194837301.db2.gz YCKGIJWQCKSEMH-UHFFFAOYSA-N -1 0 489.550 2.811 50 0 JFAARM CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)cc2C1=O ZINC000012605488 195050925 /nfs/dbraw/zinc/05/09/25/195050925.db2.gz HPZJMCWKWAGNCJ-UHFFFAOYSA-N -1 0 479.518 2.926 50 0 JFAARM COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1c(C)nc(SC(F)F)[n-]c1=O ZINC000012868272 195162486 /nfs/dbraw/zinc/16/24/86/195162486.db2.gz IJTRQCWMBZPLCA-UHFFFAOYSA-N -1 0 479.509 2.650 50 0 JFAARM CC(C)C[C@H](NC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O)C(=O)[O-] ZINC000012876431 195166370 /nfs/dbraw/zinc/16/63/70/195166370.db2.gz KNDCTJAFIFLPFS-MHPIHPPYSA-N -1 0 468.554 2.844 50 0 biogenic JFAARM CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000012883379 195169718 /nfs/dbraw/zinc/16/97/18/195169718.db2.gz CMRHZPPVBJRKQQ-MJGOQNOKSA-N -1 0 475.586 2.685 50 0 biogenic JFAARM O=C([O-])[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000020677624 195202699 /nfs/dbraw/zinc/20/26/99/195202699.db2.gz AJHSMUSJBIUUSD-DVECYGJZSA-N -1 0 483.590 2.677 50 0 JFAARM CC[NH+]1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(Cl)ccc2OC)CC1 ZINC000058009393 195362228 /nfs/dbraw/zinc/36/22/28/195362228.db2.gz GCPZDLBELOIMJJ-UHFFFAOYSA-N -1 0 453.948 2.990 50 0 JFAARM O=C([O-])c1ccc(N2CCC(Cc3ccccc3)CC2)c(NS(=O)(=O)N2CCOCC2)c1 ZINC000058013929 195362550 /nfs/dbraw/zinc/36/25/50/195362550.db2.gz LQTIUIQZTPYAMT-UHFFFAOYSA-N -1 0 459.568 2.833 50 0 JFAARM CC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4cccc(Br)c4)c(=O)c2=3)cc1 ZINC000002785064 518359118 /nfs/dbraw/zinc/35/91/18/518359118.db2.gz YKBYLLJCTOVQHU-MSOLQXFVSA-N -1 0 470.283 2.584 50 0 JFAARM CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(C)n2)C(=O)CO3)cc1 ZINC000065022448 519726804 /nfs/dbraw/zinc/72/68/04/519726804.db2.gz NNFCPYGLLGENRL-UHFFFAOYSA-N -1 0 491.913 2.716 50 0 JFAARM CC(C)CNC(=O)CN1CCN(c2ccc(NC(=O)Cc3cccs3)c(C(=O)[O-])c2)CC1 ZINC000045967766 519734223 /nfs/dbraw/zinc/73/42/23/519734223.db2.gz YARAGQLTZRZHFX-UHFFFAOYSA-N -1 0 458.584 2.522 50 0 JFAARM CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000013777638 519818214 /nfs/dbraw/zinc/81/82/14/519818214.db2.gz PDCJMWPEDDKTJB-PMACEKPBSA-N -1 0 475.586 2.586 50 0 JFAARM CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4F)ccc3n2)CC1 ZINC000033260648 519876954 /nfs/dbraw/zinc/87/69/54/519876954.db2.gz XUZUPCCNPGUFEP-UHFFFAOYSA-N -1 0 493.539 2.973 50 0 JFAARM CCN(CC)C(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3C)cc2C(=O)[O-])CC1 ZINC000033078797 520486029 /nfs/dbraw/zinc/48/60/29/520486029.db2.gz FVYUTCVFKAKGKN-UHFFFAOYSA-N -1 0 452.555 2.936 50 0 JFAARM CCOC(=O)C1CCN(c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])CC1 ZINC000033253512 520585366 /nfs/dbraw/zinc/58/53/66/520585366.db2.gz KQHHDDUHXUZKEY-UHFFFAOYSA-N -1 0 462.524 2.974 50 0 JFAARM CCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)CCC)ccc3n2)CC1 ZINC000033260616 520618594 /nfs/dbraw/zinc/61/85/94/520618594.db2.gz SZCFXYQRHCQRPM-UHFFFAOYSA-N -1 0 455.559 2.710 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3C)c(C(=O)[O-])c2)CC1 ZINC000033259984 520618851 /nfs/dbraw/zinc/61/88/51/520618851.db2.gz XUZPPJJTJUHTDD-UHFFFAOYSA-N -1 0 488.610 2.532 50 0 JFAARM CCOc1ccc([N-]S(=O)(=O)c2cc(NC(C)=O)ccc2OC)cc1S(=O)(=O)N1CCCC1 ZINC000016127493 521130557 /nfs/dbraw/zinc/13/05/57/521130557.db2.gz PKGQZIRWKIQFSZ-UHFFFAOYSA-N -1 0 497.595 2.638 50 0 JFAARM COC(=O)c1cc(CNC(=O)c2cn3ccccc3n2)cc([N-]S(=O)(=O)c2cccs2)c1 ZINC000012246419 521855434 /nfs/dbraw/zinc/85/54/34/521855434.db2.gz ZJCWQWBBFMLGLX-UHFFFAOYSA-N -1 0 470.532 2.913 50 0 JFAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc21 ZINC000001161636 523351089 /nfs/dbraw/zinc/35/10/89/523351089.db2.gz JPUCCTDLDXXYFR-UHFFFAOYSA-N -1 0 473.526 2.678 50 0 JFAARM COc1ccc(CNC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[n-]2)cc1 ZINC000008609599 524053823 /nfs/dbraw/zinc/05/38/23/524053823.db2.gz SFWZTFYQOUSCPD-UHFFFAOYSA-N -1 0 493.994 2.982 50 0 JFAARM COc1ccccc1-n1cnnc1SCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000013394954 524306654 /nfs/dbraw/zinc/30/66/54/524306654.db2.gz RAQHXYIFDNQMLZ-QGZVFWFLSA-N -1 0 451.508 2.661 50 0 JFAARM COc1ccccc1N1CCN(c2cc(C(=O)[O-])c3cc(NS(C)(=O)=O)ccc3n2)CC1 ZINC000032985196 524561555 /nfs/dbraw/zinc/56/15/55/524561555.db2.gz VNXAYIIVDGPMKY-UHFFFAOYSA-N -1 0 456.524 2.640 50 0 JFAARM CS(=O)(=O)[N-]c1ccccc1C(=O)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1 ZINC000008607401 525229384 /nfs/dbraw/zinc/22/93/84/525229384.db2.gz DESFKIKXGFCTRK-UHFFFAOYSA-N -1 0 462.553 2.927 50 0 JFAARM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2CCN(c3ccccc3Br)C2=O)cc1C ZINC000072270784 525562118 /nfs/dbraw/zinc/56/21/18/525562118.db2.gz TYNPIYMWOAXWHT-OAHLLOKOSA-N -1 0 451.342 2.924 50 0 JFAARM NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)cc1 ZINC000065009797 527318279 /nfs/dbraw/zinc/31/82/79/527318279.db2.gz HRXFSCDIXODAPE-UHFFFAOYSA-N -1 0 454.555 2.904 50 0 JFAARM CCc1cc(Br)ccc1-n1c(=O)c2[n-][nH]n(CC(=O)Nc3ccccc3)c=2c1=O ZINC000102926411 536094931 /nfs/dbraw/zinc/09/49/31/536094931.db2.gz CJRKLBPYPUTTDF-MSOLQXFVSA-N -1 0 456.300 2.943 50 0 JFAARM Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c3c(c(=O)oc2c1)CCC3 ZINC000002129751 554059597 /nfs/dbraw/zinc/05/95/97/554059597.db2.gz AKDWXAJKKWRWDC-FQEVSTJZSA-N -1 0 476.485 2.968 50 0 biogenic JFAARM O=C([O-])Cn1c2ccccc2c(=O)n(CCNC(=O)OCC2c3ccccc3-c3ccccc32)c1=O ZINC000002568208 554236303 /nfs/dbraw/zinc/23/63/03/554236303.db2.gz BCNZZFWCWNNOMB-UHFFFAOYSA-N -1 0 485.496 2.787 50 0 JFAARM Cc1cccc(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c1 ZINC000002633052 554254476 /nfs/dbraw/zinc/25/44/76/554254476.db2.gz GTSDUWDXCNCOIC-UHFFFAOYSA-N -1 0 453.524 2.571 50 0 JFAARM O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000002654551 554270381 /nfs/dbraw/zinc/27/03/81/554270381.db2.gz URMBEYYSXQONKE-UHFFFAOYSA-N -1 0 459.915 2.689 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(C)cc3C)cc2)nc(OC)n1 ZINC000002701919 554294320 /nfs/dbraw/zinc/29/43/20/554294320.db2.gz XOPFAWGROPDLIV-UHFFFAOYSA-N -1 0 472.523 2.929 50 0 JFAARM Nc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[n-]c(=O)c1NC(=O)c1ccco1 ZINC000002712530 554297980 /nfs/dbraw/zinc/29/79/80/554297980.db2.gz QUJPWOXQFUFYPB-UHFFFAOYSA-N -1 0 469.401 2.827 50 0 JFAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)c3c(Br)cnn3C)cc2)s1 ZINC000002763569 554332627 /nfs/dbraw/zinc/33/26/27/554332627.db2.gz XOUVNGAPPCAHDJ-UHFFFAOYSA-N -1 0 471.362 2.650 50 0 JFAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)c3nn(C)c(C)c3Br)cc2)s1 ZINC000002765867 554333654 /nfs/dbraw/zinc/33/36/54/554333654.db2.gz HFMOEKGOKABTJG-UHFFFAOYSA-N -1 0 485.389 2.958 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4cc(C)cc(C)c4)[C@@H]3SC2)s1 ZINC000002803211 554354659 /nfs/dbraw/zinc/35/46/59/554354659.db2.gz YOGXJTZNMIFKFH-KSSFIOAISA-N -1 0 476.605 2.608 50 0 JFAARM O=C(CCCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3)N1CCN(c2ccccc2)CC1 ZINC000002975264 554414989 /nfs/dbraw/zinc/41/49/89/554414989.db2.gz GWPIVPRGCDXWBB-UHFFFAOYSA-N -1 0 452.536 2.917 50 0 JFAARM COc1ccc(CCn2c([O-])c([C@H]3c4[nH]c5ccccc5c4CCN3C)c(=O)[nH]c2=O)cc1OC ZINC000008789933 554682754 /nfs/dbraw/zinc/68/27/54/554682754.db2.gz SKGUHZWOMLFPQG-QHCPKHFHSA-N -1 0 476.533 2.561 50 0 biogenic JFAARM CCOC(=O)Cc1csc(NC(=O)CSc2nc(=O)c3c(C)c(C(=O)[O-])sc3[nH]2)n1 ZINC000008828728 554719270 /nfs/dbraw/zinc/71/92/70/554719270.db2.gz MVGSUKYABXVAKR-UHFFFAOYSA-N -1 0 468.538 2.696 50 0 JFAARM CSCC[C@H](NC(=O)[C@@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(C)C)C(=O)[O-] ZINC000008876874 554772139 /nfs/dbraw/zinc/77/21/39/554772139.db2.gz JZRPXJIQVCQIPT-SZMVWBNQSA-N -1 0 464.588 2.526 50 0 biogenic JFAARM CC[C@H](NC(=O)[C@@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000008991238 554852415 /nfs/dbraw/zinc/85/24/15/554852415.db2.gz OTGCNLMXRLINMR-PKOBYXMFSA-N -1 0 455.898 2.502 50 0 JFAARM CC[C@H](NC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000008991240 554852491 /nfs/dbraw/zinc/85/24/91/554852491.db2.gz OTGCNLMXRLINMR-HKUYNNGSSA-N -1 0 455.898 2.502 50 0 JFAARM COc1ccc(NS(=O)(=O)c2ccc(O)c([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)c2)cc1 ZINC000009127666 554922998 /nfs/dbraw/zinc/92/29/98/554922998.db2.gz RSHOXYOEKXQMNK-UHFFFAOYSA-N -1 0 491.547 2.961 50 0 JFAARM CSCC[C@@H](NC(=O)c1cccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1)C(=O)[O-] ZINC000009128913 554926334 /nfs/dbraw/zinc/92/63/34/554926334.db2.gz STJXLJDLHYJSGY-MOPGFXCFSA-N -1 0 453.520 2.516 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc1 ZINC000009226074 554998731 /nfs/dbraw/zinc/99/87/31/554998731.db2.gz VNFQWEVNJYBVSD-UHFFFAOYSA-N -1 0 453.476 2.696 50 0 JFAARM Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)CC2=O)cc1C ZINC000009356478 555121660 /nfs/dbraw/zinc/12/16/60/555121660.db2.gz AKASPFZRMHEMGJ-KRWDZBQOSA-N -1 0 465.535 2.886 50 0 JFAARM CC(C)(C)c1ccc(Cc2n[n-]c(N3CCN(S(=O)(=O)c4ccccc4F)CC3)nc2=O)cc1 ZINC000009442447 555214559 /nfs/dbraw/zinc/21/45/59/555214559.db2.gz PKSJQZLPDDKZQV-UHFFFAOYSA-N -1 0 485.585 2.703 50 0 JFAARM Cc1cccc(C)c1NC(=O)CNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000009467982 555246579 /nfs/dbraw/zinc/24/65/79/555246579.db2.gz IDOXASDOWJRWOA-UHFFFAOYSA-N -1 0 493.545 2.642 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2cccc(-c3ccc(N4CCOCC4)nn3)c2)c(OC)c1 ZINC000009529580 555323839 /nfs/dbraw/zinc/32/38/39/555323839.db2.gz ODRGGKKPHMFDBX-UHFFFAOYSA-N -1 0 456.524 2.798 50 0 JFAARM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2C(=O)OC)cc1 ZINC000013148506 555349702 /nfs/dbraw/zinc/34/97/02/555349702.db2.gz KAVDIGJGHZLVTD-UHFFFAOYSA-N -1 0 460.961 2.958 50 0 JFAARM CCS(=O)(=O)c1ccc(-c2cccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)c2)nn1 ZINC000009572709 555370059 /nfs/dbraw/zinc/37/00/59/555370059.db2.gz ISNCKPGWSUWHCS-UHFFFAOYSA-N -1 0 463.537 2.755 50 0 JFAARM CCOC(=O)CNC(=O)Nc1cc2sc([N-]S(=O)(=O)c3ccccc3)nc2c(OC)c1 ZINC000013349544 555380005 /nfs/dbraw/zinc/38/00/05/555380005.db2.gz JXGYITNAPISONN-UHFFFAOYSA-N -1 0 464.525 2.790 50 0 JFAARM C[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000009668825 555382504 /nfs/dbraw/zinc/38/25/04/555382504.db2.gz AZPXPMFFJIMSRE-CYBMUJFWSA-N -1 0 498.583 2.876 50 0 JFAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1cc(F)ccc1F ZINC000009674783 555399840 /nfs/dbraw/zinc/39/98/40/555399840.db2.gz LCYOPIJCGPQTQP-JKSUJKDBSA-N -1 0 464.226 2.659 50 0 JFAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(C)cc4)c(=O)c2=3)cc1Cl ZINC000009674495 555399880 /nfs/dbraw/zinc/39/98/80/555399880.db2.gz HKXHCQCIKBKQQA-RTBURBONSA-N -1 0 457.874 2.598 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(C(C)C)cc4)c=3c2=O)cc1OC ZINC000009675649 555400452 /nfs/dbraw/zinc/40/04/52/555400452.db2.gz XXWLABCJAMGDNC-RTWAWAEBSA-N -1 0 451.483 2.759 50 0 JFAARM Cc1nn2c(nc(COC(=O)c3ccccc3[N-]S(=O)(=O)c3ccccc3)cc2=O)s1 ZINC000009727068 555460753 /nfs/dbraw/zinc/46/07/53/555460753.db2.gz QPEXVFCAONKIIO-UHFFFAOYSA-N -1 0 456.505 2.617 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2nc3ccc(C(=O)NCCc4c[nH]cn4)cc3s2)cc1 ZINC000013719095 555595391 /nfs/dbraw/zinc/59/53/91/555595391.db2.gz LHUCZCAHHOIFIE-UHFFFAOYSA-N -1 0 457.537 2.801 50 0 JFAARM COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccccc1OC(C)C ZINC000013723771 555599422 /nfs/dbraw/zinc/59/94/22/555599422.db2.gz FFCXTWWOKIEACT-UHFFFAOYSA-N -1 0 482.580 2.986 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)cc1Cl ZINC000013728061 555601861 /nfs/dbraw/zinc/60/18/61/555601861.db2.gz DLDPEDKZXVUCSN-UHFFFAOYSA-N -1 0 488.971 2.861 50 0 JFAARM CCn1c([O-])c(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)n(CC)c1=S ZINC000020113020 555650748 /nfs/dbraw/zinc/65/07/48/555650748.db2.gz SSJHCWAKCASLJG-CYBMUJFWSA-N -1 0 461.540 2.664 50 0 biogenic JFAARM CCC(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000020292121 555761876 /nfs/dbraw/zinc/76/18/76/555761876.db2.gz XBOMJUQAJGKJFW-ASBZNUFUSA-N -1 0 460.490 2.789 50 0 JFAARM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1 ZINC000011332335 555773164 /nfs/dbraw/zinc/77/31/64/555773164.db2.gz ZANIHHXNGGTYKD-UHFFFAOYSA-N -1 0 461.540 2.885 50 0 JFAARM C[C@H]1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CC5)CC4)cc3c(C(=O)[O-])c2C1 ZINC000020355699 555784444 /nfs/dbraw/zinc/78/44/44/555784444.db2.gz YFSHENQWAYAMCV-AWEZNQCLSA-N -1 0 471.579 2.737 50 0 JFAARM COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)[n-]2)cc1OC ZINC000020355869 555784757 /nfs/dbraw/zinc/78/47/57/555784757.db2.gz YEECVIYKOQEMFG-UHFFFAOYSA-N -1 0 489.575 2.968 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)cc(OC)c1 ZINC000020560516 555811305 /nfs/dbraw/zinc/81/13/05/555811305.db2.gz DRESCRAVCJYWKP-UHFFFAOYSA-N -1 0 471.466 2.835 50 0 JFAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(C(C)(C)C)cc1 ZINC000011858336 555838139 /nfs/dbraw/zinc/83/81/39/555838139.db2.gz PEAPNIGWHFINJK-UHFFFAOYSA-N -1 0 452.554 2.860 50 0 JFAARM O=C(CCCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3)N1CCN(Cc2ccccc2)CC1 ZINC000020644447 555845991 /nfs/dbraw/zinc/84/59/91/555845991.db2.gz KCEKNRBBVSCHRC-UHFFFAOYSA-N -1 0 466.563 2.912 50 0 JFAARM Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccccc3C(=O)[O-])n2C)S(C)(=O)=O)cc1 ZINC000015019655 555861840 /nfs/dbraw/zinc/86/18/40/555861840.db2.gz FZAWMDUMBYSWQS-UHFFFAOYSA-N -1 0 489.579 2.519 50 0 JFAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCCC(=O)NCc1ccc3c(c1)OCO3)c2=O ZINC000012415898 555977497 /nfs/dbraw/zinc/97/74/97/555977497.db2.gz HOYWJZXMJQSVDU-UHFFFAOYSA-N -1 0 455.492 2.671 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N3CCOCC3)ccc2Cl)cc1 ZINC000012521174 555992874 /nfs/dbraw/zinc/99/28/74/555992874.db2.gz CPLOWWFQASRRGC-AWEZNQCLSA-N -1 0 482.942 2.554 50 0 JFAARM C[C@@H](OC(=O)c1cc(F)cc(F)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000012548471 556026567 /nfs/dbraw/zinc/02/65/67/556026567.db2.gz VXOBVVYADKPADN-GFCCVEGCSA-N -1 0 462.434 2.740 50 0 JFAARM COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1F ZINC000012548724 556027624 /nfs/dbraw/zinc/02/76/24/556027624.db2.gz LUBJLWXVKNLESX-CYBMUJFWSA-N -1 0 474.470 2.609 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1 ZINC000023200256 556030964 /nfs/dbraw/zinc/03/09/64/556030964.db2.gz GAYUEPSFWSSHSG-UHFFFAOYSA-N -1 0 468.535 2.934 50 0 JFAARM CN(Cc1n[nH]c(=O)[n-]1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn21 ZINC000023340297 556047729 /nfs/dbraw/zinc/04/77/29/556047729.db2.gz GDLMFKGTVJRUBV-UHFFFAOYSA-N -1 0 451.918 2.642 50 0 JFAARM CSCC[C@H](NC(=O)c1ccc(N2C(=O)[C@H]3Cc4ccccc4CN3C2=O)cc1)C(=O)[O-] ZINC000015971489 556096663 /nfs/dbraw/zinc/09/66/63/556096663.db2.gz PQJCYTAZRGXOTE-RBUKOAKNSA-N -1 0 453.520 2.516 50 0 JFAARM O=C(NCCCN1CCOCC1)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000025330027 556209556 /nfs/dbraw/zinc/20/95/56/556209556.db2.gz OQHYFRIDJRWPRH-UHFFFAOYSA-N -1 0 482.400 2.702 50 0 JFAARM COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=O)n([C@@H](C)CCc4ccccc4)c1=O)N(C)CC3)OCO2 ZINC000017112747 556217701 /nfs/dbraw/zinc/21/77/01/556217701.db2.gz QFNGFUUGROOADX-BTYIYWSLSA-N -1 0 479.533 2.751 50 0 biogenic JFAARM Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C(=O)[O-])c(Cl)cc3Cl)CC2)cc1 ZINC000013067432 556264046 /nfs/dbraw/zinc/26/40/46/556264046.db2.gz GVQNUJXTKDDGSH-UHFFFAOYSA-N -1 0 493.390 2.695 50 0 JFAARM Cc1cccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)c1C ZINC000018164809 556297336 /nfs/dbraw/zinc/29/73/36/556297336.db2.gz GDDZDMSMLCUVQJ-ROUUACIJSA-N -1 0 456.300 2.998 50 0 JFAARM Cc1cccc(N2CCN(C(=O)c3ccccc3[N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)c1 ZINC000028333181 556331935 /nfs/dbraw/zinc/33/19/35/556331935.db2.gz WWFUXYOXZKVSEN-UHFFFAOYSA-N -1 0 491.573 2.928 50 0 JFAARM CCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000019720782 556361791 /nfs/dbraw/zinc/36/17/91/556361791.db2.gz AXESEUREIPMIEK-IWGBCORSSA-N -1 0 450.491 2.819 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(F)c(S(N)(=O)=O)c2)ccc1C ZINC000031552274 556399185 /nfs/dbraw/zinc/39/91/85/556399185.db2.gz NMYPCFZWBCPIGB-UHFFFAOYSA-N -1 0 493.538 2.843 50 0 JFAARM CCOc1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)[O-])c3c[nH]c4ccc(OC)cc43)CC2)cc1 ZINC000032093290 556415138 /nfs/dbraw/zinc/41/51/38/556415138.db2.gz SBLJRRXQDREOCZ-JOCHJYFZSA-N -1 0 473.551 2.707 50 0 JFAARM CS(=O)(=O)N1CCC(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000032902990 556529889 /nfs/dbraw/zinc/52/98/89/556529889.db2.gz XKKDIDAQCKIUIG-UHFFFAOYSA-N -1 0 496.014 2.920 50 0 JFAARM CC(C)[C@H](NC(=O)OCc1ccc(Cl)cc1Cl)C(=O)N[C@H](CC(=O)[O-])C(=O)CF ZINC000006716153 562938076 /nfs/dbraw/zinc/93/80/76/562938076.db2.gz ANNPALXBOKTDBF-CJNGLKHVSA-N -1 0 451.278 2.742 50 0 JFAARM CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)CC2=O)cc1 ZINC000008670853 562949305 /nfs/dbraw/zinc/94/93/05/562949305.db2.gz KAWSBDDTLIMATI-INIZCTEOSA-N -1 0 481.534 2.668 50 0 JFAARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])[C@@H](C)O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000009033543 562955400 /nfs/dbraw/zinc/95/54/00/562955400.db2.gz ZPIRFHWAOIDNJC-NZRMVOOUSA-N -1 0 486.609 2.636 50 0 JFAARM COc1cccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)CCC(=O)[O-])c1OC ZINC000057015396 569593889 /nfs/dbraw/zinc/59/38/89/569593889.db2.gz XBVAUGGBRBJGGA-SFHVURJKSA-N -1 0 475.523 2.618 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3)cc2)nc(OC)n1 ZINC000008722826 569598994 /nfs/dbraw/zinc/59/89/94/569598994.db2.gz ABDKYTHERLIVGY-AWEZNQCLSA-N -1 0 458.496 2.701 50 0 JFAARM C[NH+]1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 ZINC000032985266 569608416 /nfs/dbraw/zinc/60/84/16/569608416.db2.gz RAORAPIEXIPSBH-UHFFFAOYSA-N -1 0 462.478 2.764 50 0 JFAARM CC[NH+]1CCN(c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3OC)c(C(=O)[O-])c2)CC1 ZINC000064461949 569617740 /nfs/dbraw/zinc/61/77/40/569617740.db2.gz VYBYVNJRMWMRCM-UHFFFAOYSA-N -1 0 453.948 2.990 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccccc4)no3)c=2c(=O)n1-c1ccc(Br)cc1 ZINC000064565388 569618795 /nfs/dbraw/zinc/61/87/95/569618795.db2.gz BBRJRWQBYQHFDA-CVEARBPZSA-N -1 0 453.256 2.993 50 0 JFAARM CCN(CC)C(=O)CN1CCN(c2ccc(NC(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000064589480 569621032 /nfs/dbraw/zinc/62/10/32/569621032.db2.gz NPTPOYNKCHQGOK-UHFFFAOYSA-N -1 0 456.518 2.767 50 0 JFAARM CN(C)C(=O)CN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)c(C(=O)[O-])c2)CC1 ZINC000064590121 569621126 /nfs/dbraw/zinc/62/11/26/569621126.db2.gz DQUSOUMYGBAGSN-UHFFFAOYSA-N -1 0 489.370 2.610 50 0 JFAARM Cc1ccc(CC(=O)Nc2ccc(N3CCN(CC(=O)NC(C)(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000064590441 569621474 /nfs/dbraw/zinc/62/14/74/569621474.db2.gz FUYPXPZUBYHNQD-UHFFFAOYSA-N -1 0 466.582 2.911 50 0 JFAARM COc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)[N-]c1ccc(I)cc1 ZINC000064837061 569636975 /nfs/dbraw/zinc/63/69/75/569636975.db2.gz ARZNYPPQVAVERU-UHFFFAOYSA-N -1 0 483.287 2.851 50 0 JFAARM CC(=O)c1cccc([N-]S(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(C)n2)C(=O)CO3)c1 ZINC000065022424 569648969 /nfs/dbraw/zinc/64/89/69/569648969.db2.gz ZFGXBFHUKDRXQN-UHFFFAOYSA-N -1 0 476.898 2.960 50 0 JFAARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ncccc3C)c(C)n2C)sc1C(=O)N1CCCC1 ZINC000065036363 569653389 /nfs/dbraw/zinc/65/33/89/569653389.db2.gz JZTAUDSSIXICEZ-UHFFFAOYSA-N -1 0 459.597 3.506 50 0 JFAARM COCCCNC(=O)CCc1nnc(-c2ccc(OCc3cccc(OC)c3)cc2)[n-]c1=O ZINC000034763202 569658096 /nfs/dbraw/zinc/65/80/96/569658096.db2.gz XWCSYLYDTCLSFF-UHFFFAOYSA-N -1 0 452.511 2.917 50 0 JFAARM CCOC(=O)[C@H]1CCCN(C(=O)CCc2nnc(-c3cccc(OCC4CC4)c3)[n-]c2=O)C1 ZINC000034765458 569658356 /nfs/dbraw/zinc/65/83/56/569658356.db2.gz QZWWQQMYBUADIZ-SFHVURJKSA-N -1 0 454.527 2.767 50 0 JFAARM COCCNC(=O)CCc1nnc(-c2ccc(OCc3cccc(OC)c3)c(OC)c2)[n-]c1=O ZINC000034766740 569658564 /nfs/dbraw/zinc/65/85/64/569658564.db2.gz FQMBOGWZULYFJX-UHFFFAOYSA-N -1 0 468.510 2.536 50 0 JFAARM COc1cc(-c2nnc(CCC(=O)N3CCN(C)CC3)c(=O)[n-]2)ccc1OCc1cccc(F)c1 ZINC000034766662 569658611 /nfs/dbraw/zinc/65/86/11/569658611.db2.gz TVJSFDAFAPQEJS-UHFFFAOYSA-N -1 0 481.528 2.678 50 0 JFAARM COc1cc(-c2nnc(CCC(=O)N3CCOCC3)c(=O)[n-]2)ccc1OCc1cccc(F)c1 ZINC000034766595 569658642 /nfs/dbraw/zinc/65/86/42/569658642.db2.gz VHIAMWYBLUVKGQ-UHFFFAOYSA-N -1 0 468.485 2.762 50 0 JFAARM COCCOc1ccc(-c2nnc(CCC(=O)NCc3cccc(C)c3)c(=O)[n-]2)cc1OC ZINC000034767212 569658783 /nfs/dbraw/zinc/65/87/83/569658783.db2.gz AAMQEFKUKHLINB-UHFFFAOYSA-N -1 0 452.511 2.835 50 0 JFAARM COc1ccc(CCN(C)C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)[n-]c2=O)cc1OC ZINC000034768022 569658936 /nfs/dbraw/zinc/65/89/36/569658936.db2.gz DMZBQSWADYVDBD-UHFFFAOYSA-N -1 0 466.494 2.624 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)cc(OC)c1 ZINC000065097367 569661120 /nfs/dbraw/zinc/66/11/20/569661120.db2.gz BMRFJDLTZNLCPM-UHFFFAOYSA-N -1 0 464.525 2.852 50 0 JFAARM CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)cc1 ZINC000065097464 569661184 /nfs/dbraw/zinc/66/11/84/569661184.db2.gz HFIMJXDUDLREJE-UHFFFAOYSA-N -1 0 461.525 2.793 50 0 JFAARM Cc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)cs2)cc1F ZINC000065097568 569661362 /nfs/dbraw/zinc/66/13/62/569661362.db2.gz OANVKYASEWDRJJ-UHFFFAOYSA-N -1 0 452.489 2.519 50 0 JFAARM Cc1sc(-c2noc(C(=O)N3CCOCC3)n2)cc1S(=O)(=O)[N-]c1ccc(C)c(F)c1 ZINC000065097740 569661651 /nfs/dbraw/zinc/66/16/51/569661651.db2.gz RRKQYYMXBZTIFI-UHFFFAOYSA-N -1 0 466.516 2.827 50 0 JFAARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(F)cc3)cn2C)sc1C(=O)N1CCOCC1 ZINC000065137558 569668542 /nfs/dbraw/zinc/66/85/42/569668542.db2.gz VMOHQZDVBPXFCE-UHFFFAOYSA-N -1 0 464.544 2.869 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCOCC3)s2)n(C)c1 ZINC000065137603 569668683 /nfs/dbraw/zinc/66/86/83/569668683.db2.gz VEPVZZFAICJOCZ-UHFFFAOYSA-N -1 0 476.580 2.739 50 0 JFAARM CCOC(=O)[C@@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])C1 ZINC000035397313 569687965 /nfs/dbraw/zinc/68/79/65/569687965.db2.gz MDMKKVZGJODWTC-GFCCVEGCSA-N -1 0 469.466 2.638 50 0 JFAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1c[nH]c(-c2nnc(C(=O)N3CCCC3)o2)c1 ZINC000085808895 569715534 /nfs/dbraw/zinc/71/55/34/569715534.db2.gz JXNHURNUYAJEQL-UHFFFAOYSA-N -1 0 451.892 2.764 50 0 JFAARM Cc1cc(C(=O)Nc2nc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)nc(C)n4)cc3)co2)no1 ZINC000090583030 569720953 /nfs/dbraw/zinc/72/09/53/569720953.db2.gz FBZZNODSQBPYFA-UHFFFAOYSA-N -1 0 497.493 2.683 50 0 JFAARM Cc1cc(C(=O)Nc2nc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)co2)no1 ZINC000090583031 569720964 /nfs/dbraw/zinc/72/09/64/569720964.db2.gz YDTRJBALRQDPES-UHFFFAOYSA-N -1 0 474.480 2.733 50 0 JFAARM COc1cccc2c1ccn2CCNC(=O)CCC(=O)Nc1nc(C(=O)[O-])c(C(C)C)s1 ZINC000095474706 569724188 /nfs/dbraw/zinc/72/41/88/569724188.db2.gz OSRCCIKROJAZEN-UHFFFAOYSA-N -1 0 458.540 3.463 50 0 JFAARM CCn1nc(C(=O)[O-])c(C)c1Oc1ccc(NC(=O)C2CC2)cc1S(=O)(=O)NC(C)C ZINC000095841260 569728894 /nfs/dbraw/zinc/72/88/94/569728894.db2.gz JKCSMISOOGKVET-UHFFFAOYSA-N -1 0 450.517 2.737 50 0 JFAARM Cn1nccc1[C@H](CC(=O)N1CCOCC1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115735 569734719 /nfs/dbraw/zinc/73/47/19/569734719.db2.gz QZESTWWTPVEUSZ-KRWDZBQOSA-N -1 0 475.501 2.986 50 0 biogenic JFAARM Cn1c([O-])c([C@H]2C(c3ccccc3)=NN=C(c3ccc(Cl)cc3Cl)N2O)c(=O)n(C)c1=O ZINC000096558426 569740979 /nfs/dbraw/zinc/74/09/79/569740979.db2.gz PKNLNPLZIVOZMF-KRWDZBQOSA-N -1 0 474.304 2.693 50 0 JFAARM Cc1noc(C)c1CN1CC[NH+]([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1 ZINC000036352838 569771530 /nfs/dbraw/zinc/77/15/30/569771530.db2.gz SKTPLRCYBHAIBN-NRFANRHFSA-N -1 0 460.918 2.928 50 0 JFAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(c3ccccn3)CC2)c2ccc(Br)cc21 ZINC000036354127 569771594 /nfs/dbraw/zinc/77/15/94/569771594.db2.gz ZKHQFASBCCEHMF-HXUWFJFHSA-N -1 0 473.327 2.831 50 0 JFAARM COC(=O)c1ccc(OC)c(Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(Cl)c4)c(=O)c2=3)c1 ZINC000101168605 569785783 /nfs/dbraw/zinc/78/57/83/569785783.db2.gz KBXZXOYSHYXPTP-ROUUACIJSA-N -1 0 458.858 2.637 50 0 JFAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(F)c4)c(=O)c2=3)cc1Cl ZINC000101169318 569785794 /nfs/dbraw/zinc/78/57/94/569785794.db2.gz GNKRMIOVIMOWFN-ZWKOTPCHSA-N -1 0 479.827 2.567 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(C)cc4Cl)c=3c2=O)cc1OC ZINC000101169953 569785896 /nfs/dbraw/zinc/78/58/96/569785896.db2.gz PGRGHIWCSXPRGA-RTBURBONSA-N -1 0 457.874 2.598 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc6c(c5)CCC6)c(=O)c3=4)n2)cc1OC ZINC000101262534 569788313 /nfs/dbraw/zinc/78/83/13/569788313.db2.gz DCRZDHYDOCHPFL-RTWAWAEBSA-N -1 0 474.477 2.736 50 0 JFAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc6c(c5)OCO6)no4)c=3c2=O)cc1Cl ZINC000101262458 569788347 /nfs/dbraw/zinc/78/83/47/569788347.db2.gz WWJKJULGRIVEIR-ROUUACIJSA-N -1 0 466.841 2.921 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(Cl)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101262714 569788438 /nfs/dbraw/zinc/78/84/38/569788438.db2.gz FHFSBPLNQWRIJU-QZTJIDSGSA-N -1 0 468.857 2.901 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccccc5Cl)no4)c=3c2=O)cc1OC ZINC000101271708 569788610 /nfs/dbraw/zinc/78/86/10/569788610.db2.gz JPRHKWCBFXBGKZ-MSOLQXFVSA-N -1 0 468.857 2.901 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccccc5Cl)no4)c=3c2=O)cc1OC ZINC000101271713 569788687 /nfs/dbraw/zinc/78/86/87/569788687.db2.gz JPRHKWCBFXBGKZ-ZWKOTPCHSA-N -1 0 468.857 2.901 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101272628 569788711 /nfs/dbraw/zinc/78/87/11/569788711.db2.gz NBGHOWHQUKVOQV-RBUKOAKNSA-N -1 0 484.419 2.916 50 0 JFAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(C)cc4)c(=O)c2=3)cc1Cl ZINC000101387042 569795643 /nfs/dbraw/zinc/79/56/43/569795643.db2.gz HKXHCQCIKBKQQA-OALUTQOASA-N -1 0 457.874 2.598 50 0 JFAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4)c=3c2=O)cc1C ZINC000101389261 569795896 /nfs/dbraw/zinc/79/58/96/569795896.db2.gz PJZIAQZYDJETHO-ROUUACIJSA-N -1 0 456.300 2.998 50 0 JFAARM CC1=C(CC(=O)NCC(=O)NCC(=O)[O-])c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 ZINC000101424759 569797467 /nfs/dbraw/zinc/79/74/67/569797467.db2.gz OHZZVRGJXKCOLS-NVCUUJNQSA-N -1 0 470.522 2.598 50 0 JFAARM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@@H]1c1ccc(Br)cc1 ZINC000101455998 569798098 /nfs/dbraw/zinc/79/80/98/569798098.db2.gz QFVRWJSGHJXHEW-GOSISDBHSA-N -1 0 483.322 2.751 50 0 JFAARM CCOc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3[O-])=NN2C(=O)CC)cc1 ZINC000101765100 569804147 /nfs/dbraw/zinc/80/41/47/569804147.db2.gz ZFZAEDLDBRRFKM-HXUWFJFHSA-N -1 0 462.506 2.777 50 0 JFAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@H]1c1c[nH]c2ccccc21 ZINC000101765215 569804203 /nfs/dbraw/zinc/80/42/03/569804203.db2.gz ZWRSIHSOULACGU-FQEVSTJZSA-N -1 0 457.490 2.860 50 0 JFAARM CCOc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])=NN1C(=O)CC ZINC000101765211 569804284 /nfs/dbraw/zinc/80/42/84/569804284.db2.gz ZOXCVNBPHOOXEM-LJQANCHMSA-N -1 0 462.506 2.777 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(OC)c5)c(=O)c3=4)n2)cc1OC ZINC000101893303 569807583 /nfs/dbraw/zinc/80/75/83/569807583.db2.gz GHLXTXXRPZADAO-VQTJNVASSA-N -1 0 478.465 2.646 50 0 JFAARM O=C(N[C@@H](c1nnn[n-]1)c1ccccc1)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 ZINC000040158567 569822183 /nfs/dbraw/zinc/82/21/83/569822183.db2.gz PFYOHNRDZUEVSA-HXUWFJFHSA-N -1 0 480.575 2.528 50 0 JFAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])[N@@H+]2CCCN(c3ncccn3)CC2)c2ccc(Br)cc21 ZINC000105693947 569853317 /nfs/dbraw/zinc/85/33/17/569853317.db2.gz QEEKQMRBJSURKU-LJQANCHMSA-N -1 0 488.342 2.616 50 0 JFAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(F)cc3)[C@@H]2C1=O ZINC000238923867 570047817 /nfs/dbraw/zinc/04/78/17/570047817.db2.gz PTVVBLNROMZEGB-DGJKUZGGSA-N -1 0 488.562 2.914 50 0 JFAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(F)cc3)[C@@H]2C1=O ZINC000239425924 570051981 /nfs/dbraw/zinc/05/19/81/570051981.db2.gz VLUVYYMYVJLQQD-LQIHTZLESA-N -1 0 474.535 2.522 50 0 JFAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(F)cc3)[C@@H]2C1=O ZINC000239425922 570052004 /nfs/dbraw/zinc/05/20/04/570052004.db2.gz VLUVYYMYVJLQQD-HFYRTTNJSA-N -1 0 474.535 2.522 50 0 JFAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3cccs3)[C@@H]2C1=O ZINC000239433070 570052058 /nfs/dbraw/zinc/05/20/58/570052058.db2.gz XEIVENHSMBTYFE-QETCPKMOSA-N -1 0 476.601 2.836 50 0 JFAARM CCCCCOc1ccc(-c2nc3sc(=C4c5ccccc5N(CC(=O)[O-])C4=O)c(=O)n3n2)cc1 ZINC000252477430 570081493 /nfs/dbraw/zinc/08/14/93/570081493.db2.gz NRZCDCAXCQAFFS-UHFFFAOYSA-N -1 0 490.541 2.736 50 0 JFAARM C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000252694609 570094836 /nfs/dbraw/zinc/09/48/36/570094836.db2.gz NHTYZBCBARXSMU-AFYVEPGGSA-N -1 0 475.586 2.634 50 0 biogenic JFAARM CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000252695398 570095127 /nfs/dbraw/zinc/09/51/27/570095127.db2.gz ZJQLADLUZMVDDA-XSLAGTTESA-N -1 0 485.647 2.631 50 0 biogenic JFAARM COc1cc([C@H](CC(=O)NCCc2ccc(O)cc2)c2c([O-])cc(C)oc2=O)cc2c1OCO2 ZINC000253471265 570099264 /nfs/dbraw/zinc/09/92/64/570099264.db2.gz ONDDKEFCULDSOU-SFHVURJKSA-N -1 0 467.474 2.978 50 0 JFAARM C[C@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000253615015 570105008 /nfs/dbraw/zinc/10/50/08/570105008.db2.gz RFDAIACWWDREDC-WDSZWLFVSA-N -1 0 465.631 2.565 50 0 JFAARM COc1ccc([C@@H](CC(=O)NCc2c(C)n[nH]c2C)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263584838 570170672 /nfs/dbraw/zinc/17/06/72/570170672.db2.gz BKXKHQVGBTUKBB-MRXNPFEDSA-N -1 0 471.510 2.858 50 0 biogenic JFAARM COc1ccc([C@H](CC(=O)NC2CCC(O)CC2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263586897 570172033 /nfs/dbraw/zinc/17/20/33/570172033.db2.gz ZIYUMZYWIPWGTG-DQPZFDDXSA-N -1 0 461.511 2.621 50 0 biogenic JFAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(F)c(Cl)c4)CC3)nc21 ZINC000001051885 194010302 /nfs/dbraw/zinc/01/03/02/194010302.db2.gz RFUNJBCEQZLTGZ-UHFFFAOYSA-N -1 0 490.948 2.821 50 0 JFAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 ZINC000001130893 194039173 /nfs/dbraw/zinc/03/91/73/194039173.db2.gz QAZUFQBXCYYCTN-AWEZNQCLSA-N -1 0 479.518 2.517 50 0 JFAARM CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)nc(OC)n2)cc1 ZINC000001155182 194052386 /nfs/dbraw/zinc/05/23/86/194052386.db2.gz MQQPGLGXHYFLMC-UHFFFAOYSA-N -1 0 458.496 2.946 50 0 JFAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)COc4ccccc4)CC3)cc21 ZINC000001255298 194080451 /nfs/dbraw/zinc/08/04/51/194080451.db2.gz QNFBTAWHZKLQND-UHFFFAOYSA-N -1 0 453.470 2.586 50 0 JFAARM COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)c1 ZINC000001507645 194126264 /nfs/dbraw/zinc/12/62/64/194126264.db2.gz HLRAITCNZCPJIE-UHFFFAOYSA-N -1 0 474.495 2.564 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)nc(OC)n1 ZINC000001772161 194136948 /nfs/dbraw/zinc/13/69/48/194136948.db2.gz PDQVHBZMGDUBOP-UHFFFAOYSA-N -1 0 482.474 2.653 50 0 JFAARM Cc1oc2cc(OCC(=O)NCCC(=O)[O-])ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 ZINC000001749957 194134114 /nfs/dbraw/zinc/13/41/14/194134114.db2.gz QZSZJGZMMPGJSP-UHFFFAOYSA-N -1 0 453.447 2.899 50 0 biogenic JFAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)cc2)s1 ZINC000001794615 194141685 /nfs/dbraw/zinc/14/16/85/194141685.db2.gz JYPPVWHIALLKLN-UHFFFAOYSA-N -1 0 485.547 2.807 50 0 JFAARM CCn1nc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c2ccccc2c1=O ZINC000002644493 194162887 /nfs/dbraw/zinc/16/28/87/194162887.db2.gz NZYQXABODMTCMN-UHFFFAOYSA-N -1 0 455.521 2.926 50 0 JFAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1OCC ZINC000002919465 194169415 /nfs/dbraw/zinc/16/94/15/194169415.db2.gz HIFQWKZFUSRRGA-PZHBDVNGSA-N -1 0 492.553 2.895 50 0 JFAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2)no1 ZINC000003202928 194238463 /nfs/dbraw/zinc/23/84/63/194238463.db2.gz CLSAQLQGPVKXLH-UHFFFAOYSA-N -1 0 490.563 2.821 50 0 JFAARM COc1ccc(N2C(=O)N[C@](NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C2=O)cc1 ZINC000003624434 194342786 /nfs/dbraw/zinc/34/27/86/194342786.db2.gz CWFINDQVUGSJNL-MRXNPFEDSA-N -1 0 463.821 2.846 50 0 JFAARM O=C([O-])CN1C(=O)[C@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 ZINC000004157495 194381707 /nfs/dbraw/zinc/38/17/07/194381707.db2.gz PLZFXMBGFOLMTF-BANKROOTSA-N -1 0 491.135 2.976 50 0 JFAARM COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc(OC)c1OC ZINC000006906461 194435881 /nfs/dbraw/zinc/43/58/81/194435881.db2.gz FXBXTDPHFFHMSE-DEYYWGMASA-N -1 0 460.430 2.878 50 0 JFAARM CC[C@@H](NC(=O)[C@@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000008991239 194497648 /nfs/dbraw/zinc/49/76/48/194497648.db2.gz OTGCNLMXRLINMR-IEBWSBKVSA-N -1 0 455.898 2.502 50 0 JFAARM COc1cccc(CNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1 ZINC000009378654 194725440 /nfs/dbraw/zinc/72/54/40/194725440.db2.gz NPINIPXIQDCJLE-UHFFFAOYSA-N -1 0 452.492 2.596 50 0 JFAARM COc1ccc(CCNC(=O)C(=O)Nc2sc3c(c2C(=O)[O-])CC(C)(C)OC3)cc1OC ZINC000009435349 194781876 /nfs/dbraw/zinc/78/18/76/194781876.db2.gz VMYFUDDWHLRJCL-UHFFFAOYSA-N -1 0 462.524 2.612 50 0 JFAARM COc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)CCCC(=O)[O-])cc1 ZINC000009673712 194879665 /nfs/dbraw/zinc/87/96/65/194879665.db2.gz JTBMWVCJQQBAIJ-HXUWFJFHSA-N -1 0 459.524 2.999 50 0 JFAARM O=C([O-])CN1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O ZINC000012628731 195061024 /nfs/dbraw/zinc/06/10/24/195061024.db2.gz PEWZZZXRFVLMOM-WAPJZHGLSA-N -1 0 484.065 2.880 50 0 JFAARM CC(C)(C)OC(=O)NCCCn1[nH][n-]c2c(=O)n(-c3c(F)c(F)c(F)c(F)c3F)c(=O)c1=2 ZINC000012821411 195149489 /nfs/dbraw/zinc/14/94/89/195149489.db2.gz BEEQSDWXRXZNCB-OCCSQVGLSA-N -1 0 463.363 2.590 50 0 JFAARM CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O)C(=O)[O-] ZINC000012877929 195167151 /nfs/dbraw/zinc/16/71/51/195167151.db2.gz KDMLCMAVOWBBFJ-YXVBJWKOSA-N -1 0 468.554 2.844 50 0 biogenic JFAARM CC[C@@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000012889663 195172264 /nfs/dbraw/zinc/17/22/64/195172264.db2.gz WOTLZHIBNVZFQZ-OFSQETHSSA-N -1 0 491.548 2.863 50 0 biogenic JFAARM CCN1CCc2c3ccccc3[nH]c2[C@H]1c1c(=O)[nH]c(=O)n(CCc2ccc(OC)cc2)c1[O-] ZINC000020757956 195216897 /nfs/dbraw/zinc/21/68/97/195216897.db2.gz NHKUUUPKOPBIJD-HSZRJFAPSA-N -1 0 460.534 2.942 50 0 biogenic JFAARM C[NH+]1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2C(=O)[O-])CC1 ZINC000058009107 195361806 /nfs/dbraw/zinc/36/18/06/195361806.db2.gz MLZUZKNWTLFPKH-UHFFFAOYSA-N -1 0 460.375 2.761 50 0 JFAARM CC(=O)c1ccc([N-]S(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCOCC3)c2)cc1 ZINC000033307880 518386828 /nfs/dbraw/zinc/38/68/28/518386828.db2.gz JSDPVQSBWNQBDI-UHFFFAOYSA-N -1 0 488.591 2.782 50 0 JFAARM CC(C)C(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260671 519526639 /nfs/dbraw/zinc/52/66/39/519526639.db2.gz MCVOWOHPFIHPBM-UHFFFAOYSA-N -1 0 467.570 2.662 50 0 JFAARM CC(C)CC(=O)Nc1ccc2nc(N3CCN(CC(=O)NC(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000033260706 519608024 /nfs/dbraw/zinc/60/80/24/519608024.db2.gz ZLVLVYDTFODFFU-UHFFFAOYSA-N -1 0 455.559 2.564 50 0 JFAARM CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CCCC4)ccc3n2)CC1 ZINC000033260902 519877047 /nfs/dbraw/zinc/87/70/47/519877047.db2.gz BPAQETWVEOMANT-UHFFFAOYSA-N -1 0 467.570 2.710 50 0 JFAARM CCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000021712879 519890549 /nfs/dbraw/zinc/89/05/49/519890549.db2.gz WECVVKWBEPAFJV-IBGZPJMESA-N -1 0 475.567 2.635 50 0 JFAARM CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1 ZINC000023055165 520340612 /nfs/dbraw/zinc/34/06/12/520340612.db2.gz OZPNFHMPNAXAJS-UHFFFAOYSA-N -1 0 461.359 2.536 50 0 JFAARM CCN(CC)C(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C(C)C)ccc3n2)CC1 ZINC000033260675 520481107 /nfs/dbraw/zinc/48/11/07/520481107.db2.gz ATQFKGNWYJAUBA-UHFFFAOYSA-N -1 0 455.559 2.518 50 0 JFAARM CCOC(=O)C1CCN(c2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2C(=O)[O-])CC1 ZINC000033253515 520585579 /nfs/dbraw/zinc/58/55/79/520585579.db2.gz RMERPXXOENFFDS-UHFFFAOYSA-N -1 0 492.550 2.982 50 0 JFAARM CCOc1cc2[n-]c(=S)n(Cc3ccc(C(=O)N4CCN(C)CC4)cc3)c(=O)c2cc1OCC ZINC000036186930 520802949 /nfs/dbraw/zinc/80/29/49/520802949.db2.gz VYKWJOKNHQZTBV-UHFFFAOYSA-N -1 0 482.606 2.919 50 0 JFAARM CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)C=CC(=O)[O-])c3)C2=O)cc1 ZINC000013576248 521482505 /nfs/dbraw/zinc/48/25/05/521482505.db2.gz HZRPPQMSKOAYRS-ZGKFYVQTSA-N -1 0 468.487 2.867 50 0 JFAARM CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)n1 ZINC000008845851 521694619 /nfs/dbraw/zinc/69/46/19/521694619.db2.gz ZAHRRFUMBKHPPR-UHFFFAOYSA-N -1 0 499.958 2.582 50 0 JFAARM CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CC(C)C)C(=O)[O-])CC1 ZINC000008918339 521966548 /nfs/dbraw/zinc/96/65/48/521966548.db2.gz LLUCTPCEFWTWAT-SZMVWBNQSA-N -1 0 455.596 2.780 50 0 biogenic JFAARM CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008917794 522372519 /nfs/dbraw/zinc/37/25/19/522372519.db2.gz DNOPEGFCUXYPCK-QMMLZNLJSA-N -1 0 489.613 2.977 50 0 biogenic JFAARM COc1ccccc1C(=O)N/C(=C\c1ccccc1)C(=O)Nc1ccc(C(=O)NCC(=O)[O-])cc1 ZINC000016225930 524339898 /nfs/dbraw/zinc/33/98/98/524339898.db2.gz JUAPOADUFKMWTH-QNGOZBTKSA-N -1 0 473.485 2.919 50 0 JFAARM COc1ccccc1C(=O)[N-]C(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 ZINC000036187072 524346131 /nfs/dbraw/zinc/34/61/31/524346131.db2.gz UMIXFCHJPGFXGP-UHFFFAOYSA-N -1 0 458.426 2.609 50 0 JFAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(C3(C(=O)NC[C@@H]4CCCO4)CC3)cc2)c1 ZINC000033115289 524878278 /nfs/dbraw/zinc/87/82/78/524878278.db2.gz RSQHYVBKNFOGCF-IBGZPJMESA-N -1 0 460.552 2.831 50 0 JFAARM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C ZINC000016226877 525462868 /nfs/dbraw/zinc/46/28/68/525462868.db2.gz WQSAXLPYFMKATF-UHFFFAOYSA-N -1 0 460.531 2.743 50 0 JFAARM COc1cccc([N-]S(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCOCC3)c2)c1 ZINC000033307881 526210646 /nfs/dbraw/zinc/21/06/46/526210646.db2.gz MKBVSENEHNBTNQ-UHFFFAOYSA-N -1 0 476.580 2.588 50 0 JFAARM CSc1[n-]n2c(nc(C)c(CCOC(C)=O)c2=O)c1-c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000021774659 526225594 /nfs/dbraw/zinc/22/55/94/526225594.db2.gz AKUCQORKWIQNHR-UHFFFAOYSA-N -1 0 469.479 2.604 50 0 JFAARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)CNC(=O)c3c[nH]c4ccccc34)cc2)c1C ZINC000049027798 526641222 /nfs/dbraw/zinc/64/12/22/526641222.db2.gz BNFCIVNJCUPUIB-UHFFFAOYSA-N -1 0 467.507 2.942 50 0 JFAARM O=C(N[C@@H]1C=CS(=O)(=O)C1)c1ccc2nc([N-]S(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000012324098 526875905 /nfs/dbraw/zinc/87/59/05/526875905.db2.gz ZPALRPFQRZUASI-CYBMUJFWSA-N -1 0 483.980 2.791 50 0 JFAARM O=C(COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cccc(C2OCCCO2)c1)N1CCOCC1 ZINC000012428825 526957081 /nfs/dbraw/zinc/95/70/81/526957081.db2.gz PCFUPWYJZSVJHS-UHFFFAOYSA-N -1 0 496.969 2.814 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc(Br)cc4)no3)c=2c(=O)n1-c1ccccc1 ZINC000049002647 527110497 /nfs/dbraw/zinc/11/04/97/527110497.db2.gz CPANEGCQVCLYPI-HZPDHXFCSA-N -1 0 453.256 2.993 50 0 JFAARM Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])c2n3[C@@H](C)S2)CC1 ZINC000000596006 553711099 /nfs/dbraw/zinc/71/10/99/553711099.db2.gz PWNMXPDKBYZCOO-LLVKDONJSA-N -1 0 461.471 2.640 50 0 investigational JFAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)cc2)n1 ZINC000000904552 553837224 /nfs/dbraw/zinc/83/72/24/553837224.db2.gz MRXDFTBPLWRAGP-KRWDZBQOSA-N -1 0 465.535 2.886 50 0 JFAARM COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc(OC)c1OC ZINC000000915115 553845194 /nfs/dbraw/zinc/84/51/94/553845194.db2.gz FXBXTDPHFFHMSE-QWQRMKEZSA-N -1 0 460.430 2.878 50 0 JFAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)cc2)n1 ZINC000000954835 553882910 /nfs/dbraw/zinc/88/29/10/553882910.db2.gz FAILQCOSWIDMMY-UHFFFAOYSA-N -1 0 479.518 2.800 50 0 JFAARM C[C@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C ZINC000253497645 574421305 /nfs/dbraw/zinc/42/13/05/574421305.db2.gz RFDAIACWWDREDC-ITNYSAMESA-N -1 0 465.631 2.565 50 0 endogenous,in-man JFAARM Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)nn3)cc2)s1 ZINC000002088228 554033568 /nfs/dbraw/zinc/03/35/68/554033568.db2.gz WTVSCPIAQMKRJP-UHFFFAOYSA-N -1 0 456.962 2.822 50 0 JFAARM Cc1c2cc3c(cc2oc(=O)c1CC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])occ3C(C)(C)C ZINC000002113595 554051905 /nfs/dbraw/zinc/05/19/05/554051905.db2.gz JQUBPNHIXRNMHI-KRWDZBQOSA-N -1 0 471.510 2.706 50 0 biogenic JFAARM CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C)C(=O)[O-] ZINC000002114162 554052520 /nfs/dbraw/zinc/05/25/20/554052520.db2.gz XUJDJYDTIYWTCL-OWJWWREXSA-N -1 0 480.517 2.879 50 0 biogenic JFAARM CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)C(=O)[O-] ZINC000002121102 554056014 /nfs/dbraw/zinc/05/60/14/554056014.db2.gz BEGSKRDNRQUKSN-OWJWWREXSA-N -1 0 466.490 2.571 50 0 biogenic JFAARM Cc1cc(OCC(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c3c(c(=O)oc2c1)CCC3 ZINC000002129752 554059651 /nfs/dbraw/zinc/05/96/51/554059651.db2.gz AKDWXAJKKWRWDC-HXUWFJFHSA-N -1 0 476.485 2.968 50 0 biogenic JFAARM O=C([O-])[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 ZINC000002134861 554061727 /nfs/dbraw/zinc/06/17/27/554061727.db2.gz OEYIEYBAPOFUKI-NRFANRHFSA-N -1 0 462.458 2.660 50 0 biogenic JFAARM COc1ccc(CC(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1 ZINC000002135719 554061790 /nfs/dbraw/zinc/06/17/90/554061790.db2.gz PZIKTGFQIDYZHV-UHFFFAOYSA-N -1 0 485.591 2.959 50 0 JFAARM Cc1c2oc3c(c2cc2c(C)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])c(=O)oc12)CCCC3 ZINC000002158167 554073454 /nfs/dbraw/zinc/07/34/54/554073454.db2.gz PWZHQQRINOAQAY-SFHVURJKSA-N -1 0 483.521 2.595 50 0 biogenic JFAARM O=C([O-])CCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br ZINC000002283188 554132027 /nfs/dbraw/zinc/13/20/27/554132027.db2.gz BOIUKKRQCKEKHZ-MHWRWJLKSA-N -1 0 475.295 2.930 50 0 JFAARM COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)CC2=O)cc1 ZINC000002501995 554229630 /nfs/dbraw/zinc/22/96/30/554229630.db2.gz WTBSOMGDSHLYLO-CQSZACIVSA-N -1 0 472.548 2.944 50 0 JFAARM CCOC(=O)c1ccc(CNC(=O)CSc2nc(=O)c3c(C)c(C(=O)[O-])sc3[nH]2)cc1 ZINC000002699817 554293830 /nfs/dbraw/zinc/29/38/30/554293830.db2.gz HHSGBEFVLFHAKG-UHFFFAOYSA-N -1 0 461.521 2.576 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccccc4Cl)[C@H]3SC2)s1 ZINC000002786379 554344571 /nfs/dbraw/zinc/34/45/71/554344571.db2.gz OWRFIZVPVTZOHS-MLGOLLRUSA-N -1 0 482.996 2.644 50 0 JFAARM Cc1cc(Cl)c(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cc1OCC(=O)NC1CCCCC1 ZINC000002850642 554378308 /nfs/dbraw/zinc/37/83/08/554378308.db2.gz IEKWOFSPMVYXDG-LJQANCHMSA-N -1 0 460.980 2.864 50 0 JFAARM COc1ccccc1N1CCN(C(=O)CCn2c(=O)c3cc4c(cc3[n-]c2=S)OCO4)CC1 ZINC000002975386 554415246 /nfs/dbraw/zinc/41/52/46/554415246.db2.gz AJRSPEWFGGKNRX-UHFFFAOYSA-N -1 0 468.535 2.535 50 0 JFAARM CC(=O)c1ccc(N2CCN(C(=O)CCn3c(=O)c4cc5c(cc4[n-]c3=S)OCO5)CC2)cc1 ZINC000002975387 554415268 /nfs/dbraw/zinc/41/52/68/554415268.db2.gz WRLPHFARMRSFGL-UHFFFAOYSA-N -1 0 480.546 2.729 50 0 JFAARM CCOc1ccc(NC(=O)c2ccccc2[N-]S(C)(=O)=O)cc1S(=O)(=O)N1CCCCC1 ZINC000008746704 554649799 /nfs/dbraw/zinc/64/97/99/554649799.db2.gz GCIQSHZXYQGNIW-UHFFFAOYSA-N -1 0 481.596 2.884 50 0 JFAARM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cccc(C(F)(F)F)c1 ZINC000008778955 554675721 /nfs/dbraw/zinc/67/57/21/554675721.db2.gz HJKODQFDCIVUEK-UHFFFAOYSA-N -1 0 450.460 2.996 50 0 JFAARM CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008791282 554684404 /nfs/dbraw/zinc/68/44/04/554684404.db2.gz CMRHZPPVBJRKQQ-IEBWSBKVSA-N -1 0 475.586 2.685 50 0 biogenic JFAARM O=C([O-])CCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1 ZINC000008926227 554822562 /nfs/dbraw/zinc/82/25/62/554822562.db2.gz SNXOFHSJJMOWIR-XYOKQWHBSA-N -1 0 465.256 2.523 50 0 JFAARM O=S(=O)([N-]c1cccc(-n2cnnn2)c1)c1cc(Br)ccc1Br ZINC000008994420 554854347 /nfs/dbraw/zinc/85/43/47/554854347.db2.gz OLQLOSATWYXXPG-UHFFFAOYSA-N -1 0 459.123 2.988 50 0 JFAARM O=C([O-])CCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc1 ZINC000009126055 554919300 /nfs/dbraw/zinc/91/93/00/554919300.db2.gz CQYDROZRCLLAAK-UHFFFAOYSA-N -1 0 464.521 2.576 50 0 JFAARM O=C([O-])[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)c1ccccc1 ZINC000009129343 554927309 /nfs/dbraw/zinc/92/73/09/554927309.db2.gz XAPJZJRHUGCTDD-PKTZIBPZSA-N -1 0 482.496 2.897 50 0 JFAARM CSCC[C@H](NC(=O)c1cccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1)C(=O)[O-] ZINC000009129471 554927837 /nfs/dbraw/zinc/92/78/37/554927837.db2.gz STJXLJDLHYJSGY-OALUTQOASA-N -1 0 453.520 2.516 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2cncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1 ZINC000009152006 554939560 /nfs/dbraw/zinc/93/95/60/554939560.db2.gz HKDNGIGHIUFHFV-UHFFFAOYSA-N -1 0 470.526 2.993 50 0 JFAARM CC(=O)N1CCCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NC[C@@H]3CCCO3)ccc21 ZINC000009203164 554973524 /nfs/dbraw/zinc/97/35/24/554973524.db2.gz ZICARHYESLUPND-SFHVURJKSA-N -1 0 457.552 2.695 50 0 JFAARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O ZINC000009316344 555091718 /nfs/dbraw/zinc/09/17/18/555091718.db2.gz ZNYXIMRLWFSRJG-ZEQRLZLVSA-N -1 0 496.523 2.767 50 0 biogenic JFAARM O=C([O-])[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)c1ccc(O)cc1 ZINC000009330749 555100921 /nfs/dbraw/zinc/10/09/21/555100921.db2.gz KLKHZCAPXXTQNS-XZOQPEGZSA-N -1 0 498.495 2.603 50 0 biogenic JFAARM O=C(NCCOc1ccccc1F)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000009337570 555105421 /nfs/dbraw/zinc/10/54/21/555105421.db2.gz SUUCEIRZRVLCLS-UHFFFAOYSA-N -1 0 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CCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)c(C(=O)[O-])c2)CC1 ZINC000064589261 569620819 /nfs/dbraw/zinc/62/08/19/569620819.db2.gz FCXQGDRORUBJDU-UHFFFAOYSA-N -1 0 458.946 2.939 50 0 JFAARM CC(C)NC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000064589406 569621036 /nfs/dbraw/zinc/62/10/36/569621036.db2.gz VRYAWTJLKHVOPD-UHFFFAOYSA-N -1 0 458.946 2.937 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3F)c(C(=O)[O-])c2)CC1 ZINC000064589525 569621040 /nfs/dbraw/zinc/62/10/40/569621040.db2.gz BGFNSFALTWJYDH-UHFFFAOYSA-N -1 0 456.518 2.815 50 0 JFAARM CC(C)(C)NC(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3F)c(C(=O)[O-])c2)CC1 ZINC000064589546 569621054 /nfs/dbraw/zinc/62/10/54/569621054.db2.gz XIHKDQAXXSAVCO-UHFFFAOYSA-N -1 0 456.518 2.813 50 0 JFAARM CCN(CC)C(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3C)c(C(=O)[O-])c2)CC1 ZINC000064589607 569621118 /nfs/dbraw/zinc/62/11/18/569621118.db2.gz SPCZRNIADARVHO-UHFFFAOYSA-N -1 0 452.555 2.936 50 0 JFAARM CC(C)CC(=O)Nc1ccc(N2CCN(CC(=O)NCc3ccccc3)CC2)cc1C(=O)[O-] ZINC000064589830 569621210 /nfs/dbraw/zinc/62/12/10/569621210.db2.gz TXPZEGVDNZAWNH-UHFFFAOYSA-N -1 0 452.555 2.808 50 0 JFAARM O=C(CCc1nnc(-c2ccc(OCc3cccc(F)c3)cc2)[n-]c1=O)NCCCN1CCOCC1 ZINC000034763132 569658141 /nfs/dbraw/zinc/65/81/41/569658141.db2.gz VBFJKKCXXYHYOM-UHFFFAOYSA-N -1 0 495.555 2.733 50 0 JFAARM COc1ccc(CCN(C)C(=O)CCc2nnc(-c3ccc(OC)c(OC)c3)[n-]c2=O)cc1OC ZINC000034766071 569658477 /nfs/dbraw/zinc/65/84/77/569658477.db2.gz SKGZVWRTRNKCRW-UHFFFAOYSA-N -1 0 482.537 2.912 50 0 JFAARM O=C(c1nc(-c2csc(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)no1)N1CCOCC1 ZINC000065097492 569661162 /nfs/dbraw/zinc/66/11/62/569661162.db2.gz BWSAYUOBGINGMG-UHFFFAOYSA-N -1 0 454.917 2.725 50 0 JFAARM COc1cccc([N-]S(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCOCC4)s3)n(C)c2)c1 ZINC000065137541 569668522 /nfs/dbraw/zinc/66/85/22/569668522.db2.gz YIISCXXOMLOKQC-UHFFFAOYSA-N -1 0 476.580 2.739 50 0 JFAARM CCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3cc(C)cc(C)c3)cc2C(=O)[O-])C1 ZINC000035397322 569688085 /nfs/dbraw/zinc/68/80/85/569688085.db2.gz ANDXMZBGIWGGJD-INIZCTEOSA-N -1 0 461.540 2.977 50 0 JFAARM CC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 ZINC000072283527 569701901 /nfs/dbraw/zinc/70/19/01/569701901.db2.gz OKVGOUFMQPYYEG-UHFFFAOYSA-N -1 0 473.532 2.565 50 0 JFAARM COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=O)n([C@H](C)CCc4ccccc4)c1=O)N(C)CC3)OCO2 ZINC000035877392 569719803 /nfs/dbraw/zinc/71/98/03/569719803.db2.gz QFNGFUUGROOADX-VFNWGFHPSA-N -1 0 479.533 2.751 50 0 biogenic JFAARM COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=O)n([C@H](C)CCc4ccccc4)c1=O)N(C)CC3)OCO2 ZINC000035877393 569719827 /nfs/dbraw/zinc/71/98/27/569719827.db2.gz QFNGFUUGROOADX-QVKFZJNVSA-N -1 0 479.533 2.751 50 0 biogenic JFAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)Cn3c4ccccc4sc3=O)cc2)n1 ZINC000095481759 569724761 /nfs/dbraw/zinc/72/47/61/569724761.db2.gz GAZSJRYDIDNEIT-UHFFFAOYSA-N -1 0 469.548 2.909 50 0 JFAARM COC(=O)C[C@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c([O-])nc2ccc(Cl)cn2c1=O ZINC000096115141 569734143 /nfs/dbraw/zinc/73/41/43/569734143.db2.gz XOPBYBZBGMTRHF-CQSZACIVSA-N -1 0 455.854 2.599 50 0 biogenic JFAARM COC(=O)C[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c([O-])nc2ccc(Cl)cn2c1=O ZINC000096115225 569734339 /nfs/dbraw/zinc/73/43/39/569734339.db2.gz QEUAYNYBVYVGIB-AWEZNQCLSA-N -1 0 455.854 2.599 50 0 biogenic JFAARM Cn1c([O-])c([C@@H]2C(c3ccccc3)=NN=C(c3ccc(Cl)cc3Cl)N2O)c(=O)n(C)c1=O ZINC000096558424 569740991 /nfs/dbraw/zinc/74/09/91/569740991.db2.gz PKNLNPLZIVOZMF-QGZVFWFLSA-N -1 0 474.304 2.693 50 0 JFAARM COc1ccc(/C=C(/NC(=O)c2ccc(OC)cc2)C(=O)N[C@@H](CCSC)C(=O)[O-])cc1 ZINC000096562604 569741219 /nfs/dbraw/zinc/74/12/19/569741219.db2.gz BGLRPLRHEHOFDU-XPFMCRKWSA-N -1 0 458.536 2.797 50 0 JFAARM CCOc1ccccc1-c1noc(Cn2[nH][n-]c3c(=O)n(-c4cc(OC)cc(OC)c4)c(=O)c2=3)n1 ZINC000097931210 569745994 /nfs/dbraw/zinc/74/59/94/569745994.db2.gz JSMUSYJYYNOHOF-PMACEKPBSA-N -1 0 478.465 2.646 50 0 JFAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1ccc(F)cc1F ZINC000100033105 569751661 /nfs/dbraw/zinc/75/16/61/569751661.db2.gz USBVFYPXECYYGT-CVEARBPZSA-N -1 0 464.226 2.659 50 0 JFAARM CCc1nnc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H]4CC=C(Cl)C[C@@H]4C3=O)cc2)s1 ZINC000100082136 569752666 /nfs/dbraw/zinc/75/26/66/569752666.db2.gz GOYXOHNHXVFKCM-KGLIPLIRSA-N -1 0 452.945 2.923 50 0 JFAARM COc1cccc(N2CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4cc(NC(=O)CCC(=O)[O-])ccc43)CC2)c1 ZINC000036358610 569772329 /nfs/dbraw/zinc/77/23/29/569772329.db2.gz HAZGNOOXPUQSGH-DEOSSOPVSA-N -1 0 480.521 2.928 50 0 JFAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(Cc3ccccn3)CC2)c2ccc(Br)cc21 ZINC000036359579 569772438 /nfs/dbraw/zinc/77/24/38/569772438.db2.gz OJWLDIFPTZYIEO-OAQYLSRUSA-N -1 0 487.354 2.827 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1ccc(Br)cc1 ZINC000101076276 569781719 /nfs/dbraw/zinc/78/17/19/569781719.db2.gz BQLFTQCAGZLWGK-DLBZAZTESA-N -1 0 497.265 2.721 50 0 JFAARM CCc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4)c=3c2=O)cc1 ZINC000101166136 569785519 /nfs/dbraw/zinc/78/55/19/569785519.db2.gz LNAMHLPHELFFQT-QZTJIDSGSA-N -1 0 456.300 2.943 50 0 JFAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4)c=3c2=O)cc1 ZINC000101166196 569785531 /nfs/dbraw/zinc/78/55/31/569785531.db2.gz ORUBCBCTAXBNTJ-ZWKOTPCHSA-N -1 0 472.299 2.780 50 0 JFAARM COc1cc(OC)cc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Cl)cc5)no4)c=3c2=O)c1 ZINC000101262486 569788357 /nfs/dbraw/zinc/78/83/57/569788357.db2.gz QYTJKXNYABOYMD-ZWKOTPCHSA-N -1 0 468.857 2.901 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1ccc(F)c(Cl)c1 ZINC000101262692 569788435 /nfs/dbraw/zinc/78/84/35/569788435.db2.gz ZYKXQBDURDNIMP-IAGOWNOFSA-N -1 0 470.804 2.751 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Cl)cc5)no4)c=3c2=O)cc1OC ZINC000101272292 569788719 /nfs/dbraw/zinc/78/87/19/569788719.db2.gz FQHMTZKDHOTNNN-ZWKOTPCHSA-N -1 0 468.857 2.901 50 0 JFAARM COc1cc(OC)cc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Cl)c5)no4)c=3c2=O)c1 ZINC000101311505 569791689 /nfs/dbraw/zinc/79/16/89/569791689.db2.gz XYHMICSVWVQABM-QZTJIDSGSA-N -1 0 468.857 2.901 50 0 JFAARM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c3=O)=NN2C(C)=O)cc1 ZINC000101456298 569798191 /nfs/dbraw/zinc/79/81/91/569798191.db2.gz WCGORYMRNQXAJY-SFHVURJKSA-N -1 0 454.870 2.591 50 0 JFAARM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@H]1c1ccc(Br)cc1 ZINC000101455994 569798271 /nfs/dbraw/zinc/79/82/71/569798271.db2.gz QFVRWJSGHJXHEW-SFHVURJKSA-N -1 0 483.322 2.751 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)C[C@H]1c1ccc(OC)cc1 ZINC000101765434 569804462 /nfs/dbraw/zinc/80/44/62/569804462.db2.gz AXJCLDSITYETMV-FQEVSTJZSA-N -1 0 462.506 2.945 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)C[C@H]1c1cc(OC)ccc1OC ZINC000101765449 569804465 /nfs/dbraw/zinc/80/44/65/569804465.db2.gz VGOBFPJXGQKTMC-FQEVSTJZSA-N -1 0 492.532 2.953 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(OC)c5)c(=O)c3=4)n2)cc1OC ZINC000101893308 569807582 /nfs/dbraw/zinc/80/75/82/569807582.db2.gz GHLXTXXRPZADAO-PMACEKPBSA-N -1 0 478.465 2.646 50 0 JFAARM Cc1ccccc1S(=O)(=O)[N-]c1nc2ccccc2nc1N1CCN(CC(=O)NCC(C)C)CC1 ZINC000039936797 569812407 /nfs/dbraw/zinc/81/24/07/569812407.db2.gz KFGGCCJISGTCQC-UHFFFAOYSA-N -1 0 496.637 2.633 50 0 JFAARM COc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2ccccc2F)n(C)c(=O)c(=O)n3C)cc1 ZINC000102513012 569813794 /nfs/dbraw/zinc/81/37/94/569813794.db2.gz CKOHMEMMTWSSBT-UHFFFAOYSA-N -1 0 485.493 2.978 50 0 JFAARM CCc1nn2c([n-]1)nc(CSc1nnc(NC(=O)COc3ccc(C)c(C)c3)s1)cc2=O ZINC000102621416 569814697 /nfs/dbraw/zinc/81/46/97/569814697.db2.gz AEFQGLHPAXVEIA-UHFFFAOYSA-N -1 0 471.568 2.758 50 0 JFAARM O=C(c1nn(-c2ccccc2C(F)(F)F)cc1[O-])N1CCN(C(=O)N2CCCCC2)CC1 ZINC000040040444 569814704 /nfs/dbraw/zinc/81/47/04/569814704.db2.gz BALRGGGJAJBNAD-UHFFFAOYSA-N -1 0 451.449 2.960 50 0 JFAARM CC(C)(C)OC(=O)NCCCn1[nH][n-]c2c(=O)n(-c3c(F)c(F)c(F)c(F)c3F)c(=O)c1=2 ZINC000102797367 569823967 /nfs/dbraw/zinc/82/39/67/569823967.db2.gz BEEQSDWXRXZNCB-GXTWGEPZSA-N -1 0 463.363 2.590 50 0 JFAARM COc1cc([C@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4cccc(F)c4)c32)ccc1OCC(N)=O ZINC000049544148 569848626 /nfs/dbraw/zinc/84/86/26/569848626.db2.gz ZPKSCQOPEUMZJG-OAHLLOKOSA-N -1 0 453.426 2.661 50 0 JFAARM COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4cccc(F)c4)c32)cc1OCC(N)=O ZINC000049547490 569848646 /nfs/dbraw/zinc/84/86/46/569848646.db2.gz AMWZCEGXOOKONW-HNNXBMFYSA-N -1 0 453.426 2.661 50 0 JFAARM CC[C@@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2c3occ(C)c3c(C)cc2oc1=O)C(=O)[O-] ZINC000208175138 569874863 /nfs/dbraw/zinc/87/48/63/569874863.db2.gz ZTUUBFYOBDOHPM-WSVYEEACSA-N -1 0 456.495 2.739 50 0 JFAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000238899358 570047282 /nfs/dbraw/zinc/04/72/82/570047282.db2.gz FXXPMNMDMFDBKP-OWQURJOFSA-N -1 0 476.963 2.648 50 0 JFAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3cccs3)[C@@H]2C1=O ZINC000239433071 570052077 /nfs/dbraw/zinc/05/20/77/570052077.db2.gz XEIVENHSMBTYFE-TYZICILISA-N -1 0 476.601 2.836 50 0 JFAARM CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3C(=O)[O-])c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000252675621 570093317 /nfs/dbraw/zinc/09/33/17/570093317.db2.gz UNUUULYAHDVTJN-JOCHJYFZSA-N -1 0 492.553 2.895 50 0 JFAARM CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000252693805 570094597 /nfs/dbraw/zinc/09/45/97/570094597.db2.gz FPGCWHRLVNLPSA-QQXKLLMISA-N -1 0 467.607 2.924 50 0 biogenic JFAARM COc1cc([C@@H](CC(=O)NCCc2c[nH]cn2)c2c([O-])c3ccccc3oc2=O)cc2c1OCO2 ZINC000253471355 570099359 /nfs/dbraw/zinc/09/93/59/570099359.db2.gz QAABVRRGFKULNG-QGZVFWFLSA-N -1 0 477.473 2.840 50 0 JFAARM COC(=O)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]12C ZINC000257348235 570152374 /nfs/dbraw/zinc/15/23/74/570152374.db2.gz CQDUGLDCRQRYSF-HWSSKDFJSA-N -1 0 464.555 2.745 50 0 JFAARM O=C([O-])COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O ZINC000000983013 193997007 /nfs/dbraw/zinc/99/70/07/193997007.db2.gz FBHVHCWHAVLWJT-RIYZIHGNSA-N -1 0 469.313 2.571 50 0 JFAARM O=C(Nn1c(Cc2ccccc2)nc2ccccc2c1=O)c1c([O-])c2cccc3c2n(c1=O)CC3 ZINC000001320955 194084862 /nfs/dbraw/zinc/08/48/62/194084862.db2.gz ZJYHSXXKYTXPMA-UHFFFAOYSA-N -1 0 464.481 2.948 50 0 JFAARM O=C(CC[C@@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000002966800 194184334 /nfs/dbraw/zinc/18/43/34/194184334.db2.gz AODPFAACLVRMKF-IBGZPJMESA-N -1 0 451.527 2.623 50 0 JFAARM O=C(C[C@@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000002966976 194184715 /nfs/dbraw/zinc/18/47/15/194184715.db2.gz GIGGKKXWGWPLNW-SFHVURJKSA-N -1 0 453.955 2.747 50 0 JFAARM O=C(CC[C@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(c2ccccc2F)CC1 ZINC000002968805 194186490 /nfs/dbraw/zinc/18/64/90/194186490.db2.gz KGIOHIIBHDOIIV-GOSISDBHSA-N -1 0 451.527 2.623 50 0 JFAARM COc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)N2CCC(C(=O)[O-])CC2)cc1OC ZINC000003320296 194280665 /nfs/dbraw/zinc/28/06/65/194280665.db2.gz WLUNGVZRMYIMPN-UHFFFAOYSA-N -1 0 483.546 2.818 50 0 JFAARM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)NCc1ccc2c(c1)OCO2 ZINC000003346614 194293392 /nfs/dbraw/zinc/29/33/92/194293392.db2.gz CRTYKMJEEYSOQJ-UHFFFAOYSA-N -1 0 474.516 2.751 50 0 JFAARM COc1ccc(N2C(=O)N[C@@](NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C2=O)cc1 ZINC000003624437 194342858 /nfs/dbraw/zinc/34/28/58/194342858.db2.gz CWFINDQVUGSJNL-INIZCTEOSA-N -1 0 463.821 2.846 50 0 JFAARM COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1 ZINC000003942646 194366888 /nfs/dbraw/zinc/36/68/88/194366888.db2.gz OWBFCJROIKNMGD-BQYQJAHWSA-N -1 0 451.497 2.803 50 0 investigational JFAARM CCOC(=O)[C@](NC(=O)CC)(Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)C(F)(F)F ZINC000004001717 194368341 /nfs/dbraw/zinc/36/83/41/194368341.db2.gz PPOVLKKQAOYTDT-QGZVFWFLSA-N -1 0 478.449 2.544 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccccc3)cc2)nn1 ZINC000004184952 194383591 /nfs/dbraw/zinc/38/35/91/194383591.db2.gz YRXPXGKPZXIKFB-NTUHNPAUSA-N -1 0 469.548 2.812 50 0 JFAARM CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C1=O ZINC000006228158 194421317 /nfs/dbraw/zinc/42/13/17/194421317.db2.gz XUATZVMWSSHBTJ-PBJWJZLWSA-N -1 0 488.312 2.909 50 0 JFAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009789399 194965195 /nfs/dbraw/zinc/96/51/95/194965195.db2.gz WRWCEISVYWPQQX-QFIPXVFZSA-N -1 0 469.563 2.697 50 0 JFAARM O=C([O-])c1cnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1-c1ccc(F)cc1 ZINC000009955512 195036215 /nfs/dbraw/zinc/03/62/15/195036215.db2.gz BVFHMBUGYJPXHD-UHFFFAOYSA-N -1 0 482.415 2.974 50 0 JFAARM COc1ccc(OCCN(C)S(=O)(=O)c2cc(/C=C/C(=O)[O-])cc(OC)c2OC)cc1 ZINC000012806383 195141807 /nfs/dbraw/zinc/14/18/07/195141807.db2.gz YIQATSUFDMPTOO-BJMVGYQFSA-N -1 0 451.497 2.510 50 0 JFAARM COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C(=O)[O-])C3)cc2)cc1 ZINC000012851768 195154990 /nfs/dbraw/zinc/15/49/90/195154990.db2.gz GOERLFKGJZPODE-KRWDZBQOSA-N -1 0 476.551 2.978 50 0 JFAARM CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000012888320 195171578 /nfs/dbraw/zinc/17/15/78/195171578.db2.gz WQEIPNVUCRYBFD-IFZYUDKTSA-N -1 0 462.506 2.570 50 0 biogenic JFAARM O=C([O-])[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000020676944 195201900 /nfs/dbraw/zinc/20/19/00/195201900.db2.gz STQXPOUYAJYTCB-CYFREDJKSA-N -1 0 483.590 2.677 50 0 JFAARM O=C([O-])[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000020677633 195202765 /nfs/dbraw/zinc/20/27/65/195202765.db2.gz AJHSMUSJBIUUSD-YADARESESA-N -1 0 483.590 2.677 50 0 JFAARM O=C([O-])[C@H](c1c[nH]c2ccc(Cl)cc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000020726521 195207898 /nfs/dbraw/zinc/20/78/98/195207898.db2.gz ADNACQYCWFLJAP-RTWAWAEBSA-N -1 0 455.898 2.931 50 0 JFAARM COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(F)c(C)c3)c(=O)[n-]2)cc1 ZINC000020860908 195233228 /nfs/dbraw/zinc/23/32/28/195233228.db2.gz OOTLEXMILLNWFW-UHFFFAOYSA-N -1 0 463.512 2.790 50 0 JFAARM Cc1nn2c(nc(COC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(C)cc3)cc2=O)s1 ZINC000021016742 195266681 /nfs/dbraw/zinc/26/66/81/195266681.db2.gz CEXHTDXZVRHASR-UHFFFAOYSA-N -1 0 470.532 2.926 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2cncc(C(=O)NCCc3nc4ccccc4[nH]3)c2)cc1 ZINC000021036387 195270075 /nfs/dbraw/zinc/27/00/75/195270075.db2.gz HVQVHNSYMFIFDK-UHFFFAOYSA-N -1 0 451.508 2.740 50 0 JFAARM COc1cc(-c2nc(=O)c(CCC(=O)N3CCOCC3)n[n-]2)ccc1OCc1cccc(Cl)c1 ZINC000096281923 130029302 /nfs/dbraw/zinc/02/93/02/130029302.db2.gz TWESHHVIOGOUIS-UHFFFAOYSA-N -1 0 484.940 2.864 50 0 JFAARM CC(=O)N1CCN([C@@H](c2sc3nc(C)nn3c2[O-])c2cccc(Br)c2)CC1 ZINC000022627467 519590703 /nfs/dbraw/zinc/59/07/03/519590703.db2.gz JEUATZDRESXYGK-OAHLLOKOSA-N -1 0 450.362 2.821 50 0 JFAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)Cn2ccc3cc(Br)ccc32)cc1 ZINC000012324560 519678969 /nfs/dbraw/zinc/67/89/69/519678969.db2.gz GNNXXUAMSCCVGX-UHFFFAOYSA-N -1 0 450.314 2.867 50 0 JFAARM CC(C)CNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CCC4)ccc3n2)CC1 ZINC000033260887 519734145 /nfs/dbraw/zinc/73/41/45/519734145.db2.gz RMNVLRKNRXVHBI-UHFFFAOYSA-N -1 0 467.570 2.566 50 0 JFAARM CCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1 ZINC000033078714 519876973 /nfs/dbraw/zinc/87/69/73/519876973.db2.gz RZELWIFVAGMDSX-UHFFFAOYSA-N -1 0 458.946 2.939 50 0 JFAARM CCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccc(OC)cc3)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000033924743 520387249 /nfs/dbraw/zinc/38/72/49/520387249.db2.gz UGKAQTMBZGXGIV-MLUDITRGSA-N -1 0 480.517 2.828 50 0 JFAARM CCc1nnc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H]4CC=C(Cl)C[C@@H]4C3=O)cc2)s1 ZINC000018203930 522778369 /nfs/dbraw/zinc/77/83/69/522778369.db2.gz GOYXOHNHXVFKCM-KBPBESRZSA-N -1 0 452.945 2.923 50 0 JFAARM COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3C(=O)[O-])c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000022750495 522875248 /nfs/dbraw/zinc/87/52/48/522875248.db2.gz KLEHPKSMCHNYPF-WLJFKGHSSA-N -1 0 492.553 2.894 50 0 JFAARM CCc1cc(=O)oc2cc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002131606 523743919 /nfs/dbraw/zinc/74/39/19/523743919.db2.gz RVXNBVPPMWIQFM-HXUWFJFHSA-N -1 0 450.447 2.733 50 0 biogenic JFAARM COc1ccc(CCNC(=O)CSc2nc([O-])cc(=O)n2-c2cccc(C)c2)cc1OC ZINC000017086431 523960054 /nfs/dbraw/zinc/96/00/54/523960054.db2.gz ZPXXLNGXFLYOMZ-UHFFFAOYSA-N -1 0 455.536 2.715 50 0 JFAARM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)o1 ZINC000017167193 524190029 /nfs/dbraw/zinc/19/00/29/524190029.db2.gz BAKDOVLFSNGKAP-WQRHYEAKSA-N -1 0 456.476 2.848 50 0 JFAARM Cc1cccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)(C)C)CC2)c1 ZINC000033253308 524807946 /nfs/dbraw/zinc/80/79/46/524807946.db2.gz BEXATVXUYSUSIK-UHFFFAOYSA-N -1 0 488.610 2.531 50 0 JFAARM Cc1ccccc1C(=O)Nc1ccc2nc(N3CCN(CC(=O)N(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000033260656 525063885 /nfs/dbraw/zinc/06/38/85/525063885.db2.gz VYRLRMNHYRBXFN-UHFFFAOYSA-N -1 0 475.549 2.704 50 0 JFAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(F)cc2)cc1 ZINC000006110559 525076567 /nfs/dbraw/zinc/07/65/67/525076567.db2.gz JBFQKYANYGPRJY-NYYWCZLTSA-N -1 0 487.538 2.952 50 0 aggregator JFAARM Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)NC(C)(C)C)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253212 525605785 /nfs/dbraw/zinc/60/57/85/525605785.db2.gz GGYCVARDSMGILL-UHFFFAOYSA-N -1 0 488.610 2.531 50 0 JFAARM Cc1noc(C)c1CN1CC[NH+]([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1 ZINC000036354672 526504775 /nfs/dbraw/zinc/50/47/75/526504775.db2.gz KEAUCRAASSZZIT-QFIPXVFZSA-N -1 0 458.490 2.803 50 0 JFAARM O=C([O-])/C=C/c1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 ZINC000014199044 527546722 /nfs/dbraw/zinc/54/67/22/527546722.db2.gz XVKXKOYLKPULNW-QYFOZDBKSA-N -1 0 456.520 2.753 50 0 JFAARM O=C([O-])COC(=O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl ZINC000044699432 527614142 /nfs/dbraw/zinc/61/41/42/527614142.db2.gz ZCCRLKICIDWHKV-UHFFFAOYSA-N -1 0 470.261 2.994 50 0 in-vitro JFAARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000000725975 553773993 /nfs/dbraw/zinc/77/39/93/553773993.db2.gz KNNIVUKTSMMDLY-QGOAFFKASA-N -1 0 475.286 2.589 50 0 JFAARM O=S(=O)([N-]c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1Cl ZINC000000947762 553879646 /nfs/dbraw/zinc/87/96/46/553879646.db2.gz GOSOXYYFLKUZFK-UHFFFAOYSA-N -1 0 451.353 2.815 50 0 JFAARM CNS(=O)(=O)c1ccc2nc([N-]S(=O)(=O)c3ccc(Br)cc3)sc2c1 ZINC000001917478 554004455 /nfs/dbraw/zinc/00/44/55/554004455.db2.gz SCZNHRJSWRFBIJ-UHFFFAOYSA-N -1 0 462.372 2.768 50 0 JFAARM Cc1c(OCC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)ccc2c(C)c(Cc3ccccc3)c(=O)oc12 ZINC000002112446 554051278 /nfs/dbraw/zinc/05/12/78/554051278.db2.gz UCMYMHYMEZXQKD-DEOSSOPVSA-N -1 0 494.544 2.721 50 0 biogenic JFAARM COc1cc2oc(=O)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(C)c2cc1OC ZINC000002131257 554060266 /nfs/dbraw/zinc/06/02/66/554060266.db2.gz ZQPXALIMOWAZQU-IBGZPJMESA-N -1 0 480.473 2.660 50 0 biogenic JFAARM COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1 ZINC000002131270 554060298 /nfs/dbraw/zinc/06/02/98/554060298.db2.gz LVBWHHDMQBJNOD-FQEVSTJZSA-N -1 0 450.447 2.652 50 0 biogenic JFAARM COc1ccc2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1OC ZINC000002135655 554061836 /nfs/dbraw/zinc/06/18/36/554061836.db2.gz IUJYACJHDPWKMS-LJQANCHMSA-N -1 0 480.473 2.660 50 0 biogenic JFAARM COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)[N-]C(C)=O)cc1 ZINC000002145514 554065913 /nfs/dbraw/zinc/06/59/13/554065913.db2.gz VZGGLTLSBIPZQF-UHFFFAOYSA-N -1 0 457.533 2.800 50 0 JFAARM C[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)N1C(=O)c2ccccc2C1=O ZINC000002297340 554138132 /nfs/dbraw/zinc/13/81/32/554138132.db2.gz JCTDAGZZJXJRLD-GFCCVEGCSA-N -1 0 456.505 2.567 50 0 JFAARM COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(CCc3ccc(F)cc3)C2=O)c(OC)c1 ZINC000002344384 554157888 /nfs/dbraw/zinc/15/78/88/554157888.db2.gz FYEZUCHABBJRFV-HXUWFJFHSA-N -1 0 469.391 2.626 50 0 JFAARM Cc1c(OCC(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])ccc2c3c(c(=O)oc12)CCC3 ZINC000002435369 554207422 /nfs/dbraw/zinc/20/74/22/554207422.db2.gz ZOZQEICSMRFONN-OAQYLSRUSA-N -1 0 476.485 2.968 50 0 JFAARM CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1 ZINC000002480824 554226111 /nfs/dbraw/zinc/22/61/11/554226111.db2.gz GVHQFADSMRCYQK-UHFFFAOYSA-N -1 0 475.552 2.653 50 0 JFAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cc(C)cc(C)c3)[n-]c2=O)cc1OC ZINC000002712603 554297958 /nfs/dbraw/zinc/29/79/58/554297958.db2.gz HSRSNQGDYJIIFD-UHFFFAOYSA-N -1 0 483.550 2.969 50 0 JFAARM CCc1cc(Br)ccc1-n1c(=O)c2[n-][nH]n(CC(=O)Nc3ccccc3)c=2c1=O ZINC000002785980 554344162 /nfs/dbraw/zinc/34/41/62/554344162.db2.gz CJRKLBPYPUTTDF-QZTJIDSGSA-N -1 0 456.300 2.943 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccccc4Cl)[C@@H]3SC2)s1 ZINC000002786376 554344485 /nfs/dbraw/zinc/34/44/85/554344485.db2.gz OWRFIZVPVTZOHS-LRDDRELGSA-N -1 0 482.996 2.644 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccc(C)cc4C)[C@@H]3SC2)s1 ZINC000002805536 554356110 /nfs/dbraw/zinc/35/61/10/554356110.db2.gz GNZSIDMQDBZOPF-KDOFPFPSSA-N -1 0 476.605 2.608 50 0 JFAARM O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1 ZINC000002809727 554359894 /nfs/dbraw/zinc/35/98/94/554359894.db2.gz QYAAHLZZZZTTKQ-UHFFFAOYSA-N -1 0 480.955 2.733 50 0 JFAARM O=C(CCCCCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3)N1CCN(C(=O)c2ccco2)CC1 ZINC000004004402 554472234 /nfs/dbraw/zinc/47/22/34/554472234.db2.gz YEQFLNAOYNQFAJ-UHFFFAOYSA-N -1 0 498.561 2.926 50 0 JFAARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000006488511 554545748 /nfs/dbraw/zinc/54/57/48/554545748.db2.gz NXHGESSSLYCVPW-YMFQVDJJSA-N -1 0 478.526 2.505 50 0 JFAARM CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2n[n-]c(=S)n2-c2ccccc2OC)cc1 ZINC000006502093 554547852 /nfs/dbraw/zinc/54/78/52/554547852.db2.gz IAWASLNQJGZWGS-UHFFFAOYSA-N -1 0 475.596 2.899 50 0 JFAARM Cc1csc2ncc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4onc(C)c4C)cc3)c(=O)n12 ZINC000006529100 554548848 /nfs/dbraw/zinc/54/88/48/554548848.db2.gz AFAPWMRCFMPQBV-UHFFFAOYSA-N -1 0 459.509 2.722 50 0 JFAARM O=C(c1ccc([O-])c(Cl)c1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000008749794 554652080 /nfs/dbraw/zinc/65/20/80/554652080.db2.gz VVUZVDZDRASJCC-UHFFFAOYSA-N -1 0 459.749 2.955 50 0 JFAARM CSCC[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008790259 554683313 /nfs/dbraw/zinc/68/33/13/554683313.db2.gz ZJQLADLUZMVDDA-FOIPXRHGSA-N -1 0 485.647 2.631 50 0 JFAARM C[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008790399 554683589 /nfs/dbraw/zinc/68/35/89/554683589.db2.gz VPEMWHLXHAMJNM-MJGOQNOKSA-N -1 0 473.570 2.536 50 0 biogenic JFAARM CC(C)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C)C(=O)[O-] ZINC000008791177 554684432 /nfs/dbraw/zinc/68/44/32/554684432.db2.gz KIARNTANADSBPW-IEBWSBKVSA-N -1 0 475.586 2.685 50 0 biogenic JFAARM Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)n[nH]2)c1 ZINC000008845326 554742340 /nfs/dbraw/zinc/74/23/40/554742340.db2.gz NUXJHALTZSTKQG-UHFFFAOYSA-N -1 0 450.480 2.934 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)ccc1C ZINC000009116175 554903451 /nfs/dbraw/zinc/90/34/51/554903451.db2.gz NUJGAPYRQSRVSP-UHFFFAOYSA-N -1 0 486.550 2.608 50 0 JFAARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c3ccccc3nc21 ZINC000009129764 554928327 /nfs/dbraw/zinc/92/83/27/554928327.db2.gz YQEBXGFOISGCBQ-GOTSBHOMSA-N -1 0 497.555 2.989 50 0 JFAARM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)c1 ZINC000009153257 554942368 /nfs/dbraw/zinc/94/23/68/554942368.db2.gz QROKFMVZZRBDFX-UHFFFAOYSA-N -1 0 459.505 2.757 50 0 JFAARM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)cc1 ZINC000009153256 554942430 /nfs/dbraw/zinc/94/24/30/554942430.db2.gz DFKAZXCKZMPTCP-UHFFFAOYSA-N -1 0 471.516 2.917 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)cc(OC)c1OC ZINC000009153255 554942432 /nfs/dbraw/zinc/94/24/32/554942432.db2.gz KSDJWURLLVRPGY-UHFFFAOYSA-N -1 0 489.531 2.766 50 0 JFAARM COc1ccc(C)cc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)CC1=O ZINC000009223383 554993753 /nfs/dbraw/zinc/99/37/53/554993753.db2.gz XJAAMPFQBLZIBV-MRXNPFEDSA-N -1 0 481.534 2.586 50 0 JFAARM C[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2cncs2)cc1)N1C(=O)c2ccccc2C1=O ZINC000009290419 555064875 /nfs/dbraw/zinc/06/48/75/555064875.db2.gz DSGIHECQHOPGKM-GFCCVEGCSA-N -1 0 456.505 2.567 50 0 JFAARM COc1cc2c(cc1OC)[C@H](c1c([O-])[nH]c(=O)n(-c3cccc(C(F)(F)F)c3)c1=O)NCC2 ZINC000009330779 555100877 /nfs/dbraw/zinc/10/08/77/555100877.db2.gz RCKCTAIGEUHILJ-GOSISDBHSA-N -1 0 463.412 2.503 50 0 JFAARM CCOc1ccccc1[C@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1C(=O)CCC(=O)[O-] ZINC000009378576 555140009 /nfs/dbraw/zinc/14/00/09/555140009.db2.gz DTFQOIYJEYIOPE-LJQANCHMSA-N -1 0 459.524 2.999 50 0 JFAARM NC(=O)c1nc(-c2cc(Br)ccc2[O-])nc2c1[nH]c(=O)n2-c1ccc(Cl)cc1 ZINC000009407962 555169660 /nfs/dbraw/zinc/16/96/60/555169660.db2.gz IRXOWNGFFYPLLK-UHFFFAOYSA-N -1 0 460.675 2.996 50 0 JFAARM Nc1nc(SCC(=O)Nc2nc3ccccc3s2)[n-]c(=O)c1NC(=O)c1ccccc1 ZINC000009518036 555312022 /nfs/dbraw/zinc/31/20/22/555312022.db2.gz QEGQQETYQNDOED-UHFFFAOYSA-N -1 0 452.521 2.945 50 0 JFAARM O=C([O-])c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 ZINC000009645001 555357828 /nfs/dbraw/zinc/35/78/28/555357828.db2.gz ZBXNTHPUNFJSEY-UHFFFAOYSA-N -1 0 456.564 2.981 50 0 JFAARM CCS(=O)(=O)c1ccc(-c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3OC)cc2)nn1 ZINC000009650650 555362383 /nfs/dbraw/zinc/36/23/83/555362383.db2.gz AIWJONCBSQLALX-UHFFFAOYSA-N -1 0 463.537 2.755 50 0 JFAARM C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)C1 ZINC000009562887 555364558 /nfs/dbraw/zinc/36/45/58/555364558.db2.gz QXRRQBWTPYWNOI-IAGOWNOFSA-N -1 0 488.562 2.920 50 0 JFAARM C[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000009668824 555382589 /nfs/dbraw/zinc/38/25/89/555382589.db2.gz AZPXPMFFJIMSRE-ZDUSSCGKSA-N -1 0 498.583 2.876 50 0 JFAARM Cc1ccc(-n2nnnc2SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1C ZINC000013400236 555395801 /nfs/dbraw/zinc/39/58/01/555395801.db2.gz FPOYYMUBQNKDBW-IBGZPJMESA-N -1 0 450.524 2.665 50 0 JFAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nnnn1-c1ccc(Cl)cc1 ZINC000013413612 555397157 /nfs/dbraw/zinc/39/71/57/555397157.db2.gz FQKLSYASZHXGER-KRWDZBQOSA-N -1 0 456.915 2.701 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(C)cc4Cl)c=3c2=O)cc1OC ZINC000009675740 555400378 /nfs/dbraw/zinc/40/03/78/555400378.db2.gz PGRGHIWCSXPRGA-MOPGFXCFSA-N -1 0 457.874 2.598 50 0 JFAARM C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000013591178 555525410 /nfs/dbraw/zinc/52/54/10/555525410.db2.gz AXJVLUWRSBHWBD-MJGOQNOKSA-N -1 0 473.570 2.536 50 0 JFAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4)c=3c2=O)cc1 ZINC000009835951 555540992 /nfs/dbraw/zinc/54/09/92/555540992.db2.gz ORUBCBCTAXBNTJ-MSOLQXFVSA-N -1 0 472.299 2.780 50 0 JFAARM COC(=O)c1ccc(OC)c(Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(Cl)c4)c(=O)c2=3)c1 ZINC000009837411 555542416 /nfs/dbraw/zinc/54/24/16/555542416.db2.gz KBXZXOYSHYXPTP-QZTJIDSGSA-N -1 0 458.858 2.637 50 0 JFAARM COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(F)c(Cl)c1 ZINC000013683425 555577276 /nfs/dbraw/zinc/57/72/76/555577276.db2.gz VQIJUISGVZZZCX-UHFFFAOYSA-N -1 0 476.935 2.991 50 0 JFAARM CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(N2CCCC2)cc1 ZINC000013718622 555594752 /nfs/dbraw/zinc/59/47/52/555594752.db2.gz LGQZOFJOKNHJDQ-UHFFFAOYSA-N -1 0 479.580 2.553 50 0 JFAARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(CC(=O)Nc3ncc(C)s3)cs2)cc1 ZINC000013730712 555603376 /nfs/dbraw/zinc/60/33/76/555603376.db2.gz SZRIJNFKMYQQCO-UHFFFAOYSA-N -1 0 451.555 2.848 50 0 JFAARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 ZINC000013784767 555618176 /nfs/dbraw/zinc/61/81/76/555618176.db2.gz NBJDZVUCKQAJHG-UKQGIEBLSA-N -1 0 458.470 2.998 50 0 JFAARM C[C@@H]1Cn2c(nc3c2c(=O)n(CC(=O)[O-])c(=O)n3C)N(c2ccc(Oc3ccccc3)cc2)C1 ZINC000010271967 555665320 /nfs/dbraw/zinc/66/53/20/555665320.db2.gz UNEYEDPHMJUDED-HNNXBMFYSA-N -1 0 461.478 2.561 50 0 JFAARM CCC(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000020292124 555761859 /nfs/dbraw/zinc/76/18/59/555761859.db2.gz XBOMJUQAJGKJFW-QOJBNDRUSA-N -1 0 460.490 2.789 50 0 JFAARM CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@@H](c2cccs2)CN(CC(=O)[O-])C1=O ZINC000011616046 555791934 /nfs/dbraw/zinc/79/19/34/555791934.db2.gz FIQOFIRCTOWDOW-CMKODMSKSA-N -1 0 476.620 2.972 50 0 JFAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccccc1C(C)(C)C ZINC000011858335 555838209 /nfs/dbraw/zinc/83/82/09/555838209.db2.gz TUVYQMIXQKIFKB-UHFFFAOYSA-N -1 0 452.554 2.860 50 0 JFAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccccc1C(F)(F)F ZINC000011858350 555838214 /nfs/dbraw/zinc/83/82/14/555838214.db2.gz SNEVLYAYJFNIBU-UHFFFAOYSA-N -1 0 464.443 2.581 50 0 JFAARM COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])c(C)c2cc1OC ZINC000011865470 555839859 /nfs/dbraw/zinc/83/98/59/555839859.db2.gz MFRVMJLCZUJXMN-LJQANCHMSA-N -1 0 464.474 2.955 50 0 JFAARM CC[C@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)[O-] ZINC000011865579 555840498 /nfs/dbraw/zinc/84/04/98/555840498.db2.gz PEBXWDNMPRUNCE-KPWVOAKYSA-N -1 0 456.495 2.739 50 0 JFAARM COc1ccc(CCN(C(=O)CCC(=O)[O-])[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000022077425 555871868 /nfs/dbraw/zinc/87/18/68/555871868.db2.gz WLJTUZMIXGIJPI-LJQANCHMSA-N -1 0 458.898 2.917 50 0 JFAARM COc1cc(Cl)c(C)cc1[N-]S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C ZINC000011997745 555879680 /nfs/dbraw/zinc/87/96/80/555879680.db2.gz WBSSQJWZOBHTAW-UHFFFAOYSA-N -1 0 458.945 2.833 50 0 JFAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cc(=O)c(OCc2ccccc2)c[nH]1 ZINC000012068629 555900889 /nfs/dbraw/zinc/90/08/89/555900889.db2.gz BSBFQXLQADBMBS-UHFFFAOYSA-N -1 0 477.502 2.797 50 0 JFAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1nn(-c2cccc(Cl)c2)ccc1=O ZINC000012063478 555900927 /nfs/dbraw/zinc/90/09/27/555900927.db2.gz AJKDINMJBISAHQ-UHFFFAOYSA-N -1 0 482.909 2.729 50 0 JFAARM C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1)C(=O)NC(=O)NC(C)(C)C ZINC000015643046 555921499 /nfs/dbraw/zinc/92/14/99/555921499.db2.gz RPSIOIBOULFUPQ-LBPRGKRZSA-N -1 0 453.542 2.719 50 0 JFAARM O=C([O-])CCc1nn2c3ccccc3n(CCOc3ccc(Br)cc3)c2nc1=O ZINC000012360389 555957232 /nfs/dbraw/zinc/95/72/32/555957232.db2.gz VVFJYJDGTVNWBO-UHFFFAOYSA-N -1 0 457.284 2.903 50 0 JFAARM O=c1[n-]/c(=C/c2ccc(OC(F)(F)F)cc2)c(=O)[nH]/c1=C/c1ccc(OC(F)(F)F)cc1 ZINC000012367890 555960409 /nfs/dbraw/zinc/96/04/09/555960409.db2.gz DVUHTGXQLZVQTE-KAVGSWPWSA-N -1 0 458.314 2.518 50 0 JFAARM COc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(-n2nnnc2SC)c1 ZINC000012526119 555993973 /nfs/dbraw/zinc/99/39/73/555993973.db2.gz MJWYGCDAKZLUEJ-UHFFFAOYSA-N -1 0 456.347 2.956 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1 ZINC000012532514 556002801 /nfs/dbraw/zinc/00/28/01/556002801.db2.gz WQXHQOXKKQRKOM-UHFFFAOYSA-N -1 0 486.550 2.689 50 0 JFAARM CCc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(OC)cc2)c(=O)[n-]1 ZINC000023119041 556012604 /nfs/dbraw/zinc/01/26/04/556012604.db2.gz DVZWDSGNUDIBEX-UHFFFAOYSA-N -1 0 459.549 2.905 50 0 JFAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2sc3c(c2C(=O)N2CCOCC2)CCCC3)c1 ZINC000012544790 556020748 /nfs/dbraw/zinc/02/07/48/556020748.db2.gz DCSSVWDVIKADNB-UHFFFAOYSA-N -1 0 466.581 2.917 50 0 JFAARM COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)ccc1C ZINC000012557108 556044122 /nfs/dbraw/zinc/04/41/22/556044122.db2.gz WIPWERUOGAQYLJ-HNNXBMFYSA-N -1 0 470.507 2.778 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CCNC(=O)c3ccco3)ccc2OC)cc1 ZINC000015897671 556062028 /nfs/dbraw/zinc/06/20/28/556062028.db2.gz ZCRTZOVZGCINBY-UHFFFAOYSA-N -1 0 473.507 2.856 50 0 JFAARM COc1ccc(NS(=O)(=O)c2ccc([O-])c(C(=O)NCc3ccc4c(c3)OCCO4)c2)cc1 ZINC000012584632 556081861 /nfs/dbraw/zinc/08/18/61/556081861.db2.gz CLTFDMYLYFPQQH-UHFFFAOYSA-N -1 0 470.503 2.903 50 0 JFAARM CC[C@@H](C)[C@@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)coc3cc2oc1=O)C(=O)[O-] ZINC000015958485 556089881 /nfs/dbraw/zinc/08/98/81/556089881.db2.gz OBLHLIOOHYDCRI-VERVWZFWSA-N -1 0 456.495 2.820 50 0 JFAARM CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N2CCC[C@H]2C(=O)[O-])CC1 ZINC000015959764 556091836 /nfs/dbraw/zinc/09/18/36/556091836.db2.gz YEPOGTXYAXRJEE-GMNCBBECSA-N -1 0 467.607 2.924 50 0 JFAARM CC(=O)Nc1nc(SCC(=O)NCc2ccc(F)cc2)[n-]c(=O)c1NC(=O)c1cccs1 ZINC000015962517 556093112 /nfs/dbraw/zinc/09/31/12/556093112.db2.gz FBUXMBPZQPDFQH-UHFFFAOYSA-N -1 0 475.527 2.590 50 0 JFAARM CSCC[C@@H](NC(=O)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1)C(=O)[O-] ZINC000015971485 556096729 /nfs/dbraw/zinc/09/67/29/556096729.db2.gz PQJCYTAZRGXOTE-MOPGFXCFSA-N -1 0 453.520 2.516 50 0 JFAARM CSCC[C@@H](NC(=O)c1ccc(N2C(=O)[C@H]3Cc4ccccc4CN3C2=O)cc1)C(=O)[O-] ZINC000015971487 556096735 /nfs/dbraw/zinc/09/67/35/556096735.db2.gz PQJCYTAZRGXOTE-RTBURBONSA-N -1 0 453.520 2.516 50 0 JFAARM O=C(CSC1=NC(=O)C(C/C=C/c2ccccc2)C([O-])=N1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000016041892 556121818 /nfs/dbraw/zinc/12/18/18/556121818.db2.gz XEEPTJFZZNKMNY-RLZXUFAOSA-N -1 0 490.585 2.631 50 0 biogenic JFAARM COCCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000012926093 556144214 /nfs/dbraw/zinc/14/42/14/556144214.db2.gz WXDMMNHQTANLAA-UHFFFAOYSA-N -1 0 460.430 2.679 50 0 JFAARM O=C(NCc1ccc2c(c1)OCO2)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000013040433 556243667 /nfs/dbraw/zinc/24/36/67/556243667.db2.gz OIOSMUHYALRTCF-UHFFFAOYSA-N -1 0 468.487 2.917 50 0 JFAARM COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)N[C@H](CCSC)C(=O)[O-])cc1 ZINC000027534006 556293578 /nfs/dbraw/zinc/29/35/78/556293578.db2.gz YEQZHPYRMUYYJA-LVSMMTLPSA-N -1 0 472.519 2.517 50 0 JFAARM C[C@]1(CSc2ccccc2C(=O)O[C@@H](C(=O)N2CCCC2)c2ccccc2)NC(=O)NC1=O ZINC000028063801 556315424 /nfs/dbraw/zinc/31/54/24/556315424.db2.gz BNSMEILAZYNSAH-NTKDMRAZSA-N -1 0 467.547 2.897 50 0 JFAARM O=C([O-])c1cc2c(cc1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)OCCCO2 ZINC000013117734 556328842 /nfs/dbraw/zinc/32/88/42/556328842.db2.gz NNEVSBYWEPQOGM-UHFFFAOYSA-N -1 0 460.508 2.973 50 0 JFAARM COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)cc1 ZINC000013124835 556340585 /nfs/dbraw/zinc/34/05/85/556340585.db2.gz IBBTULHGQHRVHA-JCMHNJIXSA-N -1 0 473.485 2.919 50 0 JFAARM COc1ccccc1N1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1 ZINC000031821060 556408279 /nfs/dbraw/zinc/40/82/79/556408279.db2.gz OMAFPPPMRRLUPF-DEOSSOPVSA-N -1 0 480.521 2.928 50 0 JFAARM NC(=O)C1CCN(C(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000032831078 556506320 /nfs/dbraw/zinc/50/63/20/556506320.db2.gz WRIHHWODORWVRU-UHFFFAOYSA-N -1 0 455.458 2.844 50 0 JFAARM CCN(CC)C(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccc(C)cc2)CC1 ZINC000032946636 556561673 /nfs/dbraw/zinc/56/16/73/556561673.db2.gz NYCVEZQUPMWMOT-UHFFFAOYSA-N -1 0 452.555 2.936 50 0 JFAARM Cc1cccc(C(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)(C)C)CC2)c1 ZINC000032946940 556562280 /nfs/dbraw/zinc/56/22/80/556562280.db2.gz MBZJORXJGAWALG-UHFFFAOYSA-N -1 0 452.555 2.982 50 0 JFAARM COC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c([O-])c(I)c2)C1=O ZINC000008451891 569590959 /nfs/dbraw/zinc/59/09/59/569590959.db2.gz ANETWGHNRUELJJ-RUDMXATFSA-N -1 0 453.641 2.860 50 0 JFAARM COc1ccc(OC)c([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)CCC(=O)[O-])c1 ZINC000057015400 569593913 /nfs/dbraw/zinc/59/39/13/569593913.db2.gz DNSNYDFXXJXZTE-LJQANCHMSA-N -1 0 475.523 2.618 50 0 JFAARM CCOc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)N(Cc1noc(CC)n1)C(=O)CO2 ZINC000064450694 569617147 /nfs/dbraw/zinc/61/71/47/569617147.db2.gz BOPZNHWPNQLDED-UHFFFAOYSA-N -1 0 458.496 2.757 50 0 JFAARM Cc1cccc(C(=O)Nc2ccc(N3CCN(CC(=O)N4CCCC4)CC3)cc2C(=O)[O-])c1 ZINC000064589652 569621075 /nfs/dbraw/zinc/62/10/75/569621075.db2.gz NBCPKNMRASGADE-UHFFFAOYSA-N -1 0 450.539 2.690 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3cccc(C)c3)c(C(=O)[O-])c2)CC1 ZINC000064589645 569621089 /nfs/dbraw/zinc/62/10/89/569621089.db2.gz JMAPUEXJRIBEOR-UHFFFAOYSA-N -1 0 452.555 2.984 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3OC)c(C(=O)[O-])c2)CC1 ZINC000064590193 569621287 /nfs/dbraw/zinc/62/12/87/569621287.db2.gz BWUQSZUOEQYRJK-UHFFFAOYSA-N -1 0 468.554 2.684 50 0 JFAARM CCN(CC)C(=O)CN1CCN(c2ccc(NC(=O)Cc3ccc(C)cc3)c(C(=O)[O-])c2)CC1 ZINC000064590439 569621446 /nfs/dbraw/zinc/62/14/46/569621446.db2.gz IWVYRZNOXJRXLV-UHFFFAOYSA-N -1 0 466.582 2.865 50 0 JFAARM CCN(CC[NH+](C)C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000064843917 569638188 /nfs/dbraw/zinc/63/81/88/569638188.db2.gz ONHILAQNSUJNBT-UHFFFAOYSA-N -1 0 456.952 2.631 50 0 JFAARM Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccc(F)cc4)c(Cl)cc32)no1 ZINC000065022394 569648963 /nfs/dbraw/zinc/64/89/63/569648963.db2.gz QXOPGZPTDUJVJF-UHFFFAOYSA-N -1 0 452.851 2.897 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(C)n2)C(=O)CO3)cc1OC ZINC000065022368 569648996 /nfs/dbraw/zinc/64/89/96/569648996.db2.gz UAVFPZBZQSHEOT-UHFFFAOYSA-N -1 0 494.913 2.775 50 0 JFAARM O=C(CCc1nnc(-c2ccc(OCc3ccccc3F)cc2)[n-]c1=O)NCCCN1CCOCC1 ZINC000034763006 569657904 /nfs/dbraw/zinc/65/79/04/569657904.db2.gz FDWCAVJBOPXIAO-UHFFFAOYSA-N -1 0 495.555 2.733 50 0 JFAARM CCOCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccc(OC)cc3)c(=O)[n-]2)cc1OC ZINC000034766988 569658636 /nfs/dbraw/zinc/65/86/36/569658636.db2.gz VUGOWZPWXAQCDY-UHFFFAOYSA-N -1 0 496.564 2.968 50 0 JFAARM O=C(c1nc(-c2csc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)c2)no1)N1CCCC1 ZINC000065097440 569661112 /nfs/dbraw/zinc/66/11/12/569661112.db2.gz GVTCGEOWLSVRHJ-UHFFFAOYSA-N -1 0 462.509 2.606 50 0 JFAARM CC(=O)c1ccc([N-]S(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCOCC4)s3)n(C)c2)cc1 ZINC000065137540 569668571 /nfs/dbraw/zinc/66/85/71/569668571.db2.gz OZCALWXXBXHJKF-UHFFFAOYSA-N -1 0 488.591 2.933 50 0 JFAARM CCOCCC[N@H+](C)C1CCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2)CC1 ZINC000035397918 569688882 /nfs/dbraw/zinc/68/88/82/569688882.db2.gz YUFBOIIPFMEREU-UHFFFAOYSA-N -1 0 476.599 2.908 50 0 JFAARM CC(=O)OCCNC(=O)Cc1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000069632646 569693516 /nfs/dbraw/zinc/69/35/16/569693516.db2.gz SSVLVDRKOXSVRY-UHFFFAOYSA-N -1 0 461.359 2.533 50 0 JFAARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1 ZINC000035429033 569694840 /nfs/dbraw/zinc/69/48/40/569694840.db2.gz UBURPOPALBEICS-UHFFFAOYSA-N -1 0 497.552 2.942 50 0 JFAARM CC(C)NC(=O)CN1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)c(C(=O)[O-])c2)CC1 ZINC000035529918 569700317 /nfs/dbraw/zinc/70/03/17/569700317.db2.gz OVPBITHUVRMOAS-UHFFFAOYSA-N -1 0 458.946 2.937 50 0 JFAARM CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000074937948 569704657 /nfs/dbraw/zinc/70/46/57/569704657.db2.gz WXJAWCWMJPACSL-PMACEKPBSA-N -1 0 470.522 2.825 50 0 JFAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nnc(C)s3)cc2)s1 ZINC000080338837 569707768 /nfs/dbraw/zinc/70/77/68/569707768.db2.gz COKAODWOXJUYQI-UHFFFAOYSA-N -1 0 456.600 2.792 50 0 JFAARM C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085426221 569710885 /nfs/dbraw/zinc/71/08/85/569710885.db2.gz RFDAIACWWDREDC-JLDIWXJHSA-N -1 0 465.631 2.565 50 0 JFAARM COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)[N-]c1cccnc1 ZINC000085652088 569714001 /nfs/dbraw/zinc/71/40/01/569714001.db2.gz QHVPAOKEQNDAEN-UHFFFAOYSA-N -1 0 453.480 2.709 50 0 JFAARM COc1ccc(N2C(=O)C(c3c(C)[n-]n(-c4ccccc4)c3=O)=C(N3CCOCC3)C2=O)cc1 ZINC000035960746 569736583 /nfs/dbraw/zinc/73/65/83/569736583.db2.gz FUCNIDPOVDGNOW-UHFFFAOYSA-N -1 0 460.490 2.512 50 0 JFAARM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C1=C(N2CCN(C)CC2)C(=O)N(C2CCCCC2)C1=O ZINC000035960884 569736635 /nfs/dbraw/zinc/73/66/35/569736635.db2.gz LMPCWPIHXXNQHI-UHFFFAOYSA-N -1 0 467.545 2.685 50 0 JFAARM CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)[O-])c(OC)c(OC)c1OC ZINC000096582279 569741903 /nfs/dbraw/zinc/74/19/03/569741903.db2.gz JMNIUOQEVZIHIC-UHFFFAOYSA-N -1 0 466.512 2.693 50 0 JFAARM Cn1c2ccccc2c([O-])c(C(=O)Nn2c(Cc3ccccc3)nc3ccccc3c2=O)c1=O ZINC000100551396 569764346 /nfs/dbraw/zinc/76/43/46/569764346.db2.gz MHFZZJGIRLIWTN-UHFFFAOYSA-N -1 0 452.470 2.929 50 0 JFAARM CCN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)[O-])cc32)CC1 ZINC000036353723 569771525 /nfs/dbraw/zinc/77/15/25/569771525.db2.gz FBKKLGNUIYPGHR-WWMYMODYSA-N -1 0 454.527 2.537 50 0 JFAARM CCOC(=O)c1[n-]n(C(=O)NC2CCCCC2)c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2 ZINC000100914122 569775519 /nfs/dbraw/zinc/77/55/19/569775519.db2.gz RVNXNVYLNHKCGS-NVXWUHKLSA-N -1 0 480.443 2.840 50 0 JFAARM Cc1sc([N-]S(=O)(=O)c2ccccc2)nc1C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000036575657 569776668 /nfs/dbraw/zinc/77/66/68/569776668.db2.gz MVNHCHRIRRKGCU-CVEARBPZSA-N -1 0 470.576 2.674 50 0 biogenic JFAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(C(C)C)cc4)c(=O)c2=3)cc1OC ZINC000101168410 569785677 /nfs/dbraw/zinc/78/56/77/569785677.db2.gz COHCLPJLICIBIM-RTWAWAEBSA-N -1 0 451.483 2.759 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4c(C)cc(C)cc4C)c=3c2=O)cc1OC ZINC000101169970 569785899 /nfs/dbraw/zinc/78/58/99/569785899.db2.gz DLRLJOYQLCQUEJ-LEWJYISDSA-N -1 0 451.483 2.561 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(Cl)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101262711 569788411 /nfs/dbraw/zinc/78/84/11/569788411.db2.gz FHFSBPLNQWRIJU-ROUUACIJSA-N -1 0 468.857 2.901 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(Cl)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101262709 569788425 /nfs/dbraw/zinc/78/84/25/569788425.db2.gz FHFSBPLNQWRIJU-ZWKOTPCHSA-N -1 0 468.857 2.901 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101272584 569788751 /nfs/dbraw/zinc/78/87/51/569788751.db2.gz PKHHXOALSBVDOR-RBUKOAKNSA-N -1 0 466.429 2.776 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Cl)cc5)no4)c=3c2=O)cc1OC ZINC000101272294 569788776 /nfs/dbraw/zinc/78/87/76/569788776.db2.gz FQHMTZKDHOTNNN-QZTJIDSGSA-N -1 0 468.857 2.901 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccccc4Cl)no3)c=2c(=O)n1-c1ccc2c(c1)OCO2 ZINC000101275107 569788806 /nfs/dbraw/zinc/78/88/06/569788806.db2.gz WVUHRSBZCVACMX-IAGOWNOFSA-N -1 0 452.814 2.612 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccccc4Cl)no3)c=2c(=O)n1-c1ccc2c(c1)OCO2 ZINC000101275111 569788835 /nfs/dbraw/zinc/78/88/35/569788835.db2.gz WVUHRSBZCVACMX-SJORKVTESA-N -1 0 452.814 2.612 50 0 JFAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(OC)c(OC)c5)no4)c=3c2=O)cc1 ZINC000101272688 569788843 /nfs/dbraw/zinc/78/88/43/569788843.db2.gz DEHDTLGJELHDDF-UXHICEINSA-N -1 0 478.465 2.646 50 0 JFAARM COc1cc(OC)cc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Cl)c5)no4)c=3c2=O)c1 ZINC000101311500 569791726 /nfs/dbraw/zinc/79/17/26/569791726.db2.gz XYHMICSVWVQABM-ROUUACIJSA-N -1 0 468.857 2.901 50 0 JFAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c2=3)cc1Cl ZINC000101389512 569795818 /nfs/dbraw/zinc/79/58/18/569795818.db2.gz WBMWVBIMQGMBGV-UXHICEINSA-N -1 0 471.901 2.906 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(C(C)C)cc4)c=3c2=O)cc1OC ZINC000101390128 569795974 /nfs/dbraw/zinc/79/59/74/569795974.db2.gz XXWLABCJAMGDNC-LEWJYISDSA-N -1 0 451.483 2.759 50 0 JFAARM CC1=C(CC(=O)NCC(=O)NCC(=O)[O-])c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 ZINC000101424761 569797466 /nfs/dbraw/zinc/79/74/66/569797466.db2.gz OHZZVRGJXKCOLS-CHNICRCQSA-N -1 0 470.522 2.598 50 0 JFAARM 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2.558 50 0 JFAARM CCOc1ccccc1[C@@H]1CC(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)=NN1C(C)=O ZINC000101764313 569804020 /nfs/dbraw/zinc/80/40/20/569804020.db2.gz DUNHPZLOIRMEDB-FQEVSTJZSA-N -1 0 462.506 2.945 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)C[C@H]1c1ccc2c(c1)OCO2 ZINC000101765335 569804234 /nfs/dbraw/zinc/80/42/34/569804234.db2.gz RZZNRZPOROCQOH-INIZCTEOSA-N -1 0 482.880 2.701 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000101765276 569804237 /nfs/dbraw/zinc/80/42/37/569804237.db2.gz DQDXFYQRUVMFRF-KRWDZBQOSA-N -1 0 498.923 2.990 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@H]1c1ccc(OC)cc1 ZINC000101765540 569804453 /nfs/dbraw/zinc/80/44/53/569804453.db2.gz LMZQKSJSCPBGNA-SFHVURJKSA-N -1 0 468.897 2.981 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@H]1c1ccc(OC)cc1OC ZINC000101765571 569804468 /nfs/dbraw/zinc/80/44/68/569804468.db2.gz NBHNXNLVEIFARG-SFHVURJKSA-N -1 0 498.923 2.990 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@H]1c1ccc2c(c1)OCO2 ZINC000101765605 569804519 /nfs/dbraw/zinc/80/45/19/569804519.db2.gz LURUTJSDENDAST-INIZCTEOSA-N -1 0 482.880 2.701 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@H]1c1cc(OC)ccc1OC ZINC000101765559 569804539 /nfs/dbraw/zinc/80/45/39/569804539.db2.gz IMRBISYMWGAFTD-SFHVURJKSA-N -1 0 498.923 2.990 50 0 JFAARM COc1cc([C@H]2CC(c3c(=O)[nH]c(=O)n(C)c3[O-])=Nc3ccccc3S2)cc(OC)c1O ZINC000101767247 569805059 /nfs/dbraw/zinc/80/50/59/569805059.db2.gz VSGBSRATDKCQRS-QGZVFWFLSA-N -1 0 455.492 2.860 50 0 JFAARM Cc1ccccc1-n1c(=O)c(Cc2ccccc2)c([O-])nc1SCC(=O)N1CCOCC1 ZINC000101793843 569805257 /nfs/dbraw/zinc/80/52/57/569805257.db2.gz WFYJBQRTOSXENE-UHFFFAOYSA-N -1 0 451.548 2.788 50 0 JFAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(OC)c(OC)c5)no4)c=3c2=O)cc1 ZINC000038652543 569805721 /nfs/dbraw/zinc/80/57/21/569805721.db2.gz DEHDTLGJELHDDF-VQTJNVASSA-N -1 0 478.465 2.646 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101892925 569807443 /nfs/dbraw/zinc/80/74/43/569807443.db2.gz BRMQVVZVTKQDLA-QZTJIDSGSA-N -1 0 470.392 2.525 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc6c(c5)CCC6)c(=O)c3=4)n2)c(OC)c1 ZINC000101892982 569807458 /nfs/dbraw/zinc/80/74/58/569807458.db2.gz GSXZCRFIUSAWPO-LEWJYISDSA-N -1 0 474.477 2.736 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101892915 569807468 /nfs/dbraw/zinc/80/74/68/569807468.db2.gz BRMQVVZVTKQDLA-ZWKOTPCHSA-N -1 0 470.392 2.525 50 0 JFAARM O=C(N[C@H](c1nnn[n-]1)c1ccccc1)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 ZINC000040158566 569822249 /nfs/dbraw/zinc/82/22/49/569822249.db2.gz PFYOHNRDZUEVSA-FQEVSTJZSA-N -1 0 480.575 2.528 50 0 JFAARM NC(=O)c1c(SCC(=O)Nc2cccc(Br)c2)sc2c1[nH]c(=O)cc2[O-] ZINC000040287852 569823759 /nfs/dbraw/zinc/82/37/59/569823759.db2.gz QQYLIXAORAIXIS-UHFFFAOYSA-N -1 0 454.327 2.887 50 0 JFAARM CC(C)(C)OC(=O)NCCCn1[nH][n-]c2c(=O)n(-c3c(F)c(F)c(F)c(F)c3F)c(=O)c1=2 ZINC000102797369 569823946 /nfs/dbraw/zinc/82/39/46/569823946.db2.gz BEEQSDWXRXZNCB-JSGCOSHPSA-N -1 0 463.363 2.590 50 0 JFAARM COC(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)CCC(=O)[O-])cc3)C2=O)cc1 ZINC000112294963 569861191 /nfs/dbraw/zinc/86/11/91/569861191.db2.gz PBYQMPGXFYNZAM-KRWDZBQOSA-N -1 0 456.476 2.701 50 0 JFAARM COc1cc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)ccc1OCC(=O)[O-] ZINC000218167021 569882968 /nfs/dbraw/zinc/88/29/68/569882968.db2.gz OLWJIJLMSRDURX-ORAYPTAESA-N -1 0 477.539 2.553 50 0 JFAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)cc(C)c4c3)cc2)n1 ZINC000218819753 569883573 /nfs/dbraw/zinc/88/35/73/569883573.db2.gz MZYSPCZBZOWOJH-UHFFFAOYSA-N -1 0 499.574 2.845 50 0 JFAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000238899357 570047278 /nfs/dbraw/zinc/04/72/78/570047278.db2.gz FXXPMNMDMFDBKP-FRFIBFDMSA-N -1 0 476.963 2.648 50 0 JFAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(F)cc3)[C@@H]2C1=O ZINC000239425925 570051988 /nfs/dbraw/zinc/05/19/88/570051988.db2.gz VLUVYYMYVJLQQD-OQONABCUSA-N -1 0 474.535 2.522 50 0 JFAARM CCN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)[C@@H]4CC=CC[C@H]4C(=O)[O-])ccc32)CC1 ZINC000245255035 570059862 /nfs/dbraw/zinc/05/98/62/570059862.db2.gz DVWWEPMISUZXGE-OPYAIIAOSA-N -1 0 454.527 2.537 50 0 JFAARM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)[O-])C(C)C)CC1 ZINC000252695032 570095058 /nfs/dbraw/zinc/09/50/58/570095058.db2.gz TYRDUZJIWSFRSM-XSLAGTTESA-N -1 0 487.663 2.781 50 0 biogenic JFAARM CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000252695343 570095180 /nfs/dbraw/zinc/09/51/80/570095180.db2.gz YNASOJLSRJDWOC-XSLAGTTESA-N -1 0 487.663 2.781 50 0 biogenic JFAARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000257349240 570152727 /nfs/dbraw/zinc/15/27/27/570152727.db2.gz MTPPQBWTGIHMPB-AYVWTIMESA-N -1 0 494.625 2.512 50 0 JFAARM COc1ccc([C@H](CC(=O)NCCCn2ccnc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263584857 570170747 /nfs/dbraw/zinc/17/07/47/570170747.db2.gz BPQKEUJZIUBUPL-KRWDZBQOSA-N -1 0 471.510 2.605 50 0 biogenic JFAARM COc1ccc([C@H](CC(=O)NCc2nnc3ccccn32)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263587602 570172144 /nfs/dbraw/zinc/17/21/44/570172144.db2.gz IWGSOIVQUDGFLF-INIZCTEOSA-N -1 0 494.504 2.561 50 0 JFAARM CCOC(=O)c1cnc(=NNS(=O)(=O)c2ccc(C(F)(F)F)cc2)[n-]c1C(F)(F)F ZINC000001027342 194005103 /nfs/dbraw/zinc/00/51/03/194005103.db2.gz LNPGUOMICKQOJK-UHFFFAOYSA-N -1 0 458.340 2.996 50 0 JFAARM CCOC(=O)c1cnc(=NNS(=O)(=O)c2cc(Cl)ccc2OC)[n-]c1C(F)(F)F ZINC000001027348 194005149 /nfs/dbraw/zinc/00/51/49/194005149.db2.gz SFNSTZVPUFBSQY-UHFFFAOYSA-N -1 0 454.814 2.640 50 0 JFAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 ZINC000001135673 194041913 /nfs/dbraw/zinc/04/19/13/194041913.db2.gz JBJKEFARBITKLK-UHFFFAOYSA-N -1 0 479.518 2.519 50 0 JFAARM CCOC(=O)[C@](NC(=O)CC)(Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1)C(F)(F)F ZINC000001645396 194130586 /nfs/dbraw/zinc/13/05/86/194130586.db2.gz QNLREGMUIGZUPP-GOSISDBHSA-N -1 0 492.476 2.852 50 0 JFAARM C[C@H](N[C@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)[P@@](=O)([O-])O)c1ccc(Br)cc1 ZINC000001910661 194155308 /nfs/dbraw/zinc/15/53/08/194155308.db2.gz XXZGNAZRWCBSBK-XYZCENFISA-N -1 0 454.217 2.506 50 0 in-vitro JFAARM Cc1c2ccc(O)cc2oc(=O)c1CCC(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-] ZINC000002137729 194157459 /nfs/dbraw/zinc/15/74/59/194157459.db2.gz MLOYWSBYOBQRMZ-HXUWFJFHSA-N -1 0 450.447 2.739 50 0 biogenic JFAARM O=C([O-])CCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 ZINC000002955557 194179371 /nfs/dbraw/zinc/17/93/71/194179371.db2.gz JHPOMIOTXYHFPO-MHWRWJLKSA-N -1 0 475.295 2.930 50 0 JFAARM CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)cc1 ZINC000002965535 194184106 /nfs/dbraw/zinc/18/41/06/194184106.db2.gz SQPUFLYSLCMEPT-UHFFFAOYSA-N -1 0 450.498 2.543 50 0 JFAARM CC(=O)c1ccc(N2CCN(C(=O)CC[C@@H]3N=C4c5ccccc5[N-]C(=S)N4C3=O)CC2)cc1 ZINC000002966807 194184569 /nfs/dbraw/zinc/18/45/69/194184569.db2.gz HDGOKIBEAAJPON-NRFANRHFSA-N -1 0 475.574 2.686 50 0 JFAARM Cc1ccc(S(=O)(=O)[N-]n2c(=O)c3ccccc3nc2SCC(=O)Nc2nccs2)cc1 ZINC000002974051 194190060 /nfs/dbraw/zinc/19/00/60/194190060.db2.gz WCORALDUVSYMJH-UHFFFAOYSA-N -1 0 487.588 2.825 50 0 JFAARM O=C(c1ccco1)N1CCN(C(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000003235984 194247257 /nfs/dbraw/zinc/24/72/57/194247257.db2.gz LPZGAQSRFZWQGE-UHFFFAOYSA-N -1 0 475.473 2.957 50 0 JFAARM O=C(CCS(=O)(=O)c1ccccc1Cl)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000003358089 194298936 /nfs/dbraw/zinc/29/89/36/194298936.db2.gz ZVWNRJKIXLCWFY-UHFFFAOYSA-N -1 0 480.955 2.733 50 0 JFAARM CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)[O-])C1Cc2ccccc2C1 ZINC000003794599 194361620 /nfs/dbraw/zinc/36/16/20/194361620.db2.gz WOUOLAUOZXOLJQ-MBSDFSHPSA-N -1 0 452.551 2.610 50 0 in-man JFAARM CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H]1CS[C@H](c2cccs2)CN(CC(=O)[O-])C1=O ZINC000003875057 194365863 /nfs/dbraw/zinc/36/58/63/194365863.db2.gz FIQOFIRCTOWDOW-GGPKGHCWSA-N -1 0 476.620 2.972 50 0 in-vitro JFAARM O=C([O-])C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)N2CC(=O)Nc3ccccc32)CC1 ZINC000009044677 194509690 /nfs/dbraw/zinc/50/96/90/194509690.db2.gz UULPFSJZLLWWIN-IBGZPJMESA-N -1 0 450.495 2.739 50 0 JFAARM O=C(NCc1ccco1)c1ccccc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009057887 194516322 /nfs/dbraw/zinc/51/63/22/194516322.db2.gz LAPWQSRLANCNNF-UHFFFAOYSA-N -1 0 489.575 2.795 50 0 JFAARM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)c1 ZINC000009153185 194570747 /nfs/dbraw/zinc/57/07/47/194570747.db2.gz YAYLWSWQCFBSKP-UHFFFAOYSA-N -1 0 453.476 2.696 50 0 JFAARM CCOc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(Cl)c4)c(=O)c2=3)cc1 ZINC000009675110 194881415 /nfs/dbraw/zinc/88/14/15/194881415.db2.gz XPDTYQLOHWYXAC-MOPGFXCFSA-N -1 0 457.874 2.679 50 0 JFAARM COC1CCN(c2nc3cc4c(cc3nc2[N-]S(=O)(=O)c2ccccc2)OCCO4)CC1 ZINC000009909592 195020632 /nfs/dbraw/zinc/02/06/32/195020632.db2.gz DUGAQOFITDUGRT-UHFFFAOYSA-N -1 0 456.524 2.817 50 0 JFAARM CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2c(F)cc(F)cc2Br)ccc1C ZINC000012605781 195051347 /nfs/dbraw/zinc/05/13/47/195051347.db2.gz DKYCFUCNSRLXSS-UHFFFAOYSA-N -1 0 455.302 2.745 50 0 JFAARM C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccco1 ZINC000012618243 195055721 /nfs/dbraw/zinc/05/57/21/195055721.db2.gz KADVESHCJRIQKV-HNNXBMFYSA-N -1 0 486.502 2.713 50 0 JFAARM COc1ccc(-c2noc(CCCCCNC(=O)Cc3csc([N-]S(C)(=O)=O)n3)n2)cc1 ZINC000012631135 195063368 /nfs/dbraw/zinc/06/33/68/195063368.db2.gz IEOZSHYDXZMMFZ-UHFFFAOYSA-N -1 0 479.584 2.645 50 0 JFAARM O=C([O-])c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000012851761 195154980 /nfs/dbraw/zinc/15/49/80/195154980.db2.gz QWJQGHHTZZDKSF-UHFFFAOYSA-N -1 0 457.335 2.767 50 0 JFAARM CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000012858212 195158468 /nfs/dbraw/zinc/15/84/68/195158468.db2.gz DNOPEGFCUXYPCK-YYWHXJBOSA-N -1 0 489.613 2.977 50 0 biogenic JFAARM CCc1c2c(cc(=O)n1CCCN1CCOCC1)[n-]n(-c1ccc(OC(F)(F)F)cc1)c2=O ZINC000012866988 195161833 /nfs/dbraw/zinc/16/18/33/195161833.db2.gz HKCHGZRTXYMUOB-UHFFFAOYSA-N -1 0 466.460 2.664 50 0 JFAARM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(C)C)C(=O)[O-] ZINC000012889886 195172374 /nfs/dbraw/zinc/17/23/74/195172374.db2.gz ROKFAKIIYIXKKP-BGJVIVIXSA-N -1 0 475.611 2.791 50 0 biogenic JFAARM CC(=O)N1CCOc2ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])c3cccc(Br)c3)cc21 ZINC000020936257 195252876 /nfs/dbraw/zinc/25/28/76/195252876.db2.gz LUZYTQWTQHZURR-INIZCTEOSA-N -1 0 483.340 2.689 50 0 JFAARM CCCc1nnc(NC(=O)CSc2nc(-c3ccccc3OC)nc3cc(=O)[n-]n32)s1 ZINC000020987001 195260937 /nfs/dbraw/zinc/26/09/37/195260937.db2.gz DLNFCLAJMUSVNX-UHFFFAOYSA-N -1 0 457.541 2.628 50 0 JFAARM O=S(=O)([N-]c1cccc(S(=O)(=O)N2CCCCC2)c1)c1cnn(Cc2ccccc2)c1 ZINC000058132766 195365493 /nfs/dbraw/zinc/36/54/93/195365493.db2.gz MAFKEJOWKXRDEL-UHFFFAOYSA-N -1 0 460.581 2.907 50 0 JFAARM C[C@]1(c2ccco2)NC(=O)N([N-]C(=O)c2cc(Br)c(Br)s2)C1=O ZINC000021553019 195314786 /nfs/dbraw/zinc/31/47/86/195314786.db2.gz IJGGIHNLBBTSLP-CYBMUJFWSA-N -1 0 463.107 2.978 50 0 JFAARM COCCNS(=O)(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Oc1c(C)c(C(=O)[O-])nn1C ZINC000096317930 130062649 /nfs/dbraw/zinc/06/26/49/130062649.db2.gz JIOPOEQQMRSLCY-UHFFFAOYSA-N -1 0 482.559 2.518 50 0 JFAARM CC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4cccc(Br)c4)c(=O)c2=3)cc1 ZINC000018162299 518359486 /nfs/dbraw/zinc/35/94/86/518359486.db2.gz YKBYLLJCTOVQHU-ZWKOTPCHSA-N -1 0 470.283 2.584 50 0 JFAARM CC(C)(C)C(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260765 518591221 /nfs/dbraw/zinc/59/12/21/518591221.db2.gz YDJZEEJLMZYBKU-UHFFFAOYSA-N -1 0 467.570 2.662 50 0 JFAARM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCC2CCC(C(=O)[O-])CC2)CC1 ZINC000008918233 519819486 /nfs/dbraw/zinc/81/94/86/519819486.db2.gz JFAMPXGRNLSLQT-KVZIAJEVSA-N -1 0 467.607 2.782 50 0 biogenic JFAARM CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)[O-])c3c2)C[C@@H](C)CC4)CC1 ZINC000020355697 519867172 /nfs/dbraw/zinc/86/71/72/519867172.db2.gz IAEKZGVEUGNZRV-HNNXBMFYSA-N -1 0 473.595 2.985 50 0 JFAARM CCCCC(=O)Nc1ccc2nc(N3CCN(CC(=O)NCC(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000033260692 519914965 /nfs/dbraw/zinc/91/49/65/519914965.db2.gz RMHGHRZSPFTVIS-UHFFFAOYSA-N -1 0 469.586 2.956 50 0 JFAARM CCN(CC)C(=O)CN1CCN(c2ccc(NC(=O)c3cccc(C)c3)c(C(=O)[O-])c2)CC1 ZINC000021886021 520485976 /nfs/dbraw/zinc/48/59/76/520485976.db2.gz QZPBLJWSWAYVGI-UHFFFAOYSA-N -1 0 452.555 2.936 50 0 JFAARM CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3ccc(OCC)cc3)cc2C(=O)[O-])CC1 ZINC000021883358 520587711 /nfs/dbraw/zinc/58/77/11/520587711.db2.gz QTRBRECQFGNXAD-UHFFFAOYSA-N -1 0 477.539 2.759 50 0 JFAARM CCCCNc1ccc(S(N)(=O)=O)cc1[N-]S(=O)(=O)c1cc(OC)c(OC)cc1F ZINC000048302521 520698517 /nfs/dbraw/zinc/69/85/17/520698517.db2.gz KBUVURUBGPQHCN-UHFFFAOYSA-N -1 0 461.537 2.503 50 0 JFAARM CCN(CC[NH+](C)C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000035479691 521045191 /nfs/dbraw/zinc/04/51/91/521045191.db2.gz NPKIOYCJGZXIOG-UHFFFAOYSA-N -1 0 471.377 2.731 50 0 JFAARM COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O ZINC000020357388 523908354 /nfs/dbraw/zinc/90/83/54/523908354.db2.gz MRSUTAVYWUYVPV-SLOMDMAXSA-N -1 0 460.490 2.707 50 0 JFAARM COc1ccccc1C(=O)[N-]C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000021763091 524345249 /nfs/dbraw/zinc/34/52/49/524345249.db2.gz LFTDEGJACZZPQG-UHFFFAOYSA-N -1 0 465.428 2.825 50 0 JFAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)cs2)c1 ZINC000065098811 524870597 /nfs/dbraw/zinc/87/05/97/524870597.db2.gz UDBANUZHTWXXGH-UHFFFAOYSA-N -1 0 464.525 2.852 50 0 JFAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)c1 ZINC000065097408 524871039 /nfs/dbraw/zinc/87/10/39/524871039.db2.gz QKHNUMWBJIYTCW-UHFFFAOYSA-N -1 0 464.525 2.852 50 0 JFAARM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1OC ZINC000016227564 525083502 /nfs/dbraw/zinc/08/35/02/525083502.db2.gz AYTGLPVIIQVXDG-UHFFFAOYSA-N -1 0 455.539 2.762 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2cncc(C(=O)NCCc3ccc(OC)c(OC)c3)c2)cc1 ZINC000021748513 525088908 /nfs/dbraw/zinc/08/89/08/525088908.db2.gz KHEAPOUZPHJLNF-UHFFFAOYSA-N -1 0 471.535 2.881 50 0 biogenic JFAARM CS(=O)(=O)c1ccc(N2C[C@@H](c3nnc([N-]C(=O)c4c(F)cccc4F)o3)CC2=O)cc1 ZINC000033291485 525253949 /nfs/dbraw/zinc/25/39/49/525253949.db2.gz AGKYRTAPLAVCQZ-NSHDSACASA-N -1 0 462.434 2.524 50 0 JFAARM Cc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002138190 526150591 /nfs/dbraw/zinc/15/05/91/526150591.db2.gz KVDDDSCQLKBLQF-XCLFUZPHSA-N -1 0 450.447 2.868 50 0 biogenic JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc(C)cc4C)[C@@H]3SC2)s1 ZINC000002805537 526382754 /nfs/dbraw/zinc/38/27/54/526382754.db2.gz GNZSIDMQDBZOPF-KSSFIOAISA-N -1 0 476.605 2.608 50 0 JFAARM Cc1oc2cc3oc(=O)c(CCC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)c(C)c3cc2c1C ZINC000002109021 526780533 /nfs/dbraw/zinc/78/05/33/526780533.db2.gz YASMSKGPRRKJHI-QFIPXVFZSA-N -1 0 456.495 2.739 50 0 biogenic JFAARM O=C(c1cncc([N-]S(=O)(=O)c2ccc(F)cc2)c1)N1CCN(Cc2ccccc2)CC1 ZINC000021748410 526881921 /nfs/dbraw/zinc/88/19/21/526881921.db2.gz GVZZPUYRYMXHDS-UHFFFAOYSA-N -1 0 454.527 2.980 50 0 JFAARM O=S(=O)([N-]c1ncccn1)c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1 ZINC000020523147 527259370 /nfs/dbraw/zinc/25/93/70/527259370.db2.gz GOHJGZMIZHHWTQ-UHFFFAOYSA-N -1 0 454.581 2.796 50 0 JFAARM Cc1ccc2c(c1)/C(=N/NC(=O)C(=O)Nc1cccc(C(=O)[O-])c1)C(=O)N2Cc1ccccc1 ZINC000001954568 554007709 /nfs/dbraw/zinc/00/77/09/554007709.db2.gz LODQQSGZWVTGKD-MEFGMAGPSA-N -1 0 456.458 2.699 50 0 JFAARM Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1 ZINC000002129335 554059447 /nfs/dbraw/zinc/05/94/47/554059447.db2.gz BXYVUWUDWGNRHN-SFHVURJKSA-N -1 0 450.447 2.657 50 0 biogenic JFAARM COc1ccc2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1 ZINC000002131271 554060347 /nfs/dbraw/zinc/06/03/47/554060347.db2.gz LVBWHHDMQBJNOD-HXUWFJFHSA-N -1 0 450.447 2.652 50 0 biogenic JFAARM Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002138191 554063002 /nfs/dbraw/zinc/06/30/02/554063002.db2.gz KVDDDSCQLKBLQF-RNODOKPDSA-N -1 0 450.447 2.868 50 0 biogenic JFAARM COc1nsnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1 ZINC000002264284 554123758 /nfs/dbraw/zinc/12/37/58/554123758.db2.gz HLVLGXQESPXSOB-UHFFFAOYSA-N -1 0 467.529 2.613 50 0 JFAARM COc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc(OC)c1OC ZINC000002362895 554166514 /nfs/dbraw/zinc/16/65/14/554166514.db2.gz JYZBFQJEGBCKPX-UHFFFAOYSA-N -1 0 458.496 2.864 50 0 JFAARM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1OC ZINC000002602235 554240404 /nfs/dbraw/zinc/24/04/04/554240404.db2.gz NIPHUYZLNPZQHW-UHFFFAOYSA-N -1 0 478.552 2.712 50 0 JFAARM COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2C)cc1Cl ZINC000002621961 554246392 /nfs/dbraw/zinc/24/63/92/554246392.db2.gz MDTLZIXQCGUICQ-UHFFFAOYSA-N -1 0 495.985 2.804 50 0 JFAARM COc1ccc2[nH]c3c([n-]c(=S)n(CCCCCC(=O)N4CCC(C(N)=O)CC4)c3=O)c2c1 ZINC000002690402 554285639 /nfs/dbraw/zinc/28/56/39/554285639.db2.gz BSSWQKHPFOFULI-UHFFFAOYSA-N -1 0 471.583 2.833 50 0 JFAARM COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000002813849 554361598 /nfs/dbraw/zinc/36/15/98/554361598.db2.gz DDTNAMOAFRUEJE-PFSWGADMSA-N -1 0 473.869 2.732 50 0 JFAARM Cc1c(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000002852621 554380568 /nfs/dbraw/zinc/38/05/68/554380568.db2.gz QMAFOGBPJXBZFA-UHFFFAOYSA-N -1 0 495.590 2.884 50 0 JFAARM COC(=O)c1ccc(N2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)[O-])cc4)cc3C2=O)cc1 ZINC000002935913 554412298 /nfs/dbraw/zinc/41/22/98/554412298.db2.gz RIAWQFXAJLIOHO-UHFFFAOYSA-N -1 0 465.439 2.805 50 0 JFAARM CCOC(CCNC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O)OCC ZINC000002973591 554414522 /nfs/dbraw/zinc/41/45/22/554414522.db2.gz NQCUHVAIBJFGBC-UHFFFAOYSA-N -1 0 485.562 2.981 50 0 JFAARM COc1ccc(CCNC(=O)CCn2c(=O)c3cc4c(cc3[n-]c2=S)OCO4)cc1OC ZINC000002975352 554415305 /nfs/dbraw/zinc/41/53/05/554415305.db2.gz WWXQKPBYQKDHKD-UHFFFAOYSA-N -1 0 457.508 2.554 50 0 JFAARM O=C(c1ccc2c(c1)[n-]c(=S)n(C[C@H]1CCCO1)c2=O)N1CCN(c2ccccc2)CC1 ZINC000004005076 554472238 /nfs/dbraw/zinc/47/22/38/554472238.db2.gz OEODTIOFPCSLIN-LJQANCHMSA-N -1 0 450.564 2.827 50 0 JFAARM COc1nsnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2cccs2)cc1 ZINC000005344836 554488663 /nfs/dbraw/zinc/48/86/63/554488663.db2.gz AABWSBHGOUFPKP-RMKNXTFCSA-N -1 0 481.606 2.935 50 0 JFAARM 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CCOc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccccc4OC)c3=O)=NN2C(=O)CC)cc1 ZINC000101765372 569804561 /nfs/dbraw/zinc/80/45/61/569804561.db2.gz ORBJJPPZCXAGSM-IBGZPJMESA-N -1 0 478.505 2.726 50 0 JFAARM CC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4cccc(Br)c4)c(=O)c2=3)cc1 ZINC000102000293 569808816 /nfs/dbraw/zinc/80/88/16/569808816.db2.gz YKBYLLJCTOVQHU-QZTJIDSGSA-N -1 0 470.283 2.584 50 0 JFAARM COc1cc(Br)c(S(=O)(=O)[N-]c2cccc(OCCn3cncn3)c2)cc1OC ZINC000040150887 569819810 /nfs/dbraw/zinc/81/98/10/569819810.db2.gz ILKOFABSVKRFNS-UHFFFAOYSA-N -1 0 483.344 2.938 50 0 JFAARM NC(=O)c1c(SCC(=O)Nc2ccc(Br)cc2)sc2c1[nH]c(=O)cc2[O-] ZINC000040286914 569823584 /nfs/dbraw/zinc/82/35/84/569823584.db2.gz OQOGXJLEJUGKLI-UHFFFAOYSA-N -1 0 454.327 2.887 50 0 JFAARM CCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)C=CC(=O)[O-])c3)C2=O)cc1 ZINC000113563286 569861919 /nfs/dbraw/zinc/86/19/19/569861919.db2.gz HZRPPQMSKOAYRS-DOJUMQAQSA-N -1 0 468.487 2.867 50 0 JFAARM COC(=O)C[C@@H](c1cc2cc(OC)ccc2n(CC(C)C)c1=O)c1c(O)cc(C)n(CC(=O)[O-])c1=O ZINC000217893629 569882053 /nfs/dbraw/zinc/88/20/53/569882053.db2.gz JMHBFLOXIGGYSJ-SFHVURJKSA-N -1 0 498.532 2.621 50 0 biogenic JFAARM Cc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[n-]c1=O ZINC000238899634 570047287 /nfs/dbraw/zinc/04/72/87/570047287.db2.gz GWMZKXRYVUGEPF-OUJSJNLKSA-N -1 0 571.542 2.858 50 0 JFAARM CCN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)[C@H]4CC=CC[C@H]4C(=O)[O-])cc32)CC1 ZINC000245255053 570059856 /nfs/dbraw/zinc/05/98/56/570059856.db2.gz FBKKLGNUIYPGHR-FVJLSDCUSA-N -1 0 454.527 2.537 50 0 JFAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(F)cc3)[C@@H]2C1=O ZINC000245380969 570067675 /nfs/dbraw/zinc/06/76/75/570067675.db2.gz XUWFVQKDXKTRRI-JHIOTIPFSA-N -1 0 474.535 2.524 50 0 JFAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(F)cc3)[C@@H]2C1=O ZINC000245380968 570067705 /nfs/dbraw/zinc/06/77/05/570067705.db2.gz XUWFVQKDXKTRRI-DFOKHIGZSA-N -1 0 474.535 2.524 50 0 JFAARM C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000247659233 570068629 /nfs/dbraw/zinc/06/86/29/570068629.db2.gz RFDAIACWWDREDC-DAPXQSIMSA-N -1 0 465.631 2.565 50 0 JFAARM COc1ccc(NN=C(C(=O)[N-]S(=O)(=O)c2ccccc2)C(=O)Nc2ccc(C)cc2)cc1 ZINC000252626778 570088554 /nfs/dbraw/zinc/08/85/54/570088554.db2.gz RFNGTSZWTXUCBU-UHFFFAOYSA-N -1 0 466.519 2.915 50 0 JFAARM CC(C)[C@@H](NC(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000252693323 570094609 /nfs/dbraw/zinc/09/46/09/570094609.db2.gz CFHPYBICEFNNRW-XLAORIBOSA-N -1 0 455.596 2.684 50 0 biogenic JFAARM CC(C)C[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000252694068 570094676 /nfs/dbraw/zinc/09/46/76/570094676.db2.gz HVGCUVAUEAVLRK-MKXGPGLRSA-N -1 0 467.607 2.924 50 0 biogenic JFAARM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)[O-])CC1 ZINC000252695015 570094942 /nfs/dbraw/zinc/09/49/42/570094942.db2.gz TVQFQMQIUNXHDP-XSLAGTTESA-N -1 0 453.580 2.534 50 0 biogenic JFAARM CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)[O-])CC1 ZINC000252695318 570095155 /nfs/dbraw/zinc/09/51/55/570095155.db2.gz YEPOGTXYAXRJEE-VJANTYMQSA-N -1 0 467.607 2.924 50 0 biogenic JFAARM C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C ZINC000253608430 570104481 /nfs/dbraw/zinc/10/44/81/570104481.db2.gz RFDAIACWWDREDC-LQXCWYALSA-N -1 0 465.631 2.565 50 0 JFAARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000257349242 570152729 /nfs/dbraw/zinc/15/27/29/570152729.db2.gz MTPPQBWTGIHMPB-FJENIKJTSA-N -1 0 494.625 2.512 50 0 JFAARM COc1ccc([C@@H](CC(=O)NCc2cccnc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263585055 570170830 /nfs/dbraw/zinc/17/08/30/570170830.db2.gz DPYLONJRQLXYRF-QGZVFWFLSA-N -1 0 454.479 2.913 50 0 biogenic JFAARM COc1ccc([C@@H](CC(=O)NC2CCC(O)CC2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263586898 570172038 /nfs/dbraw/zinc/17/20/38/570172038.db2.gz ZIYUMZYWIPWGTG-VMBOVVBDSA-N -1 0 461.511 2.621 50 0 biogenic JFAARM COc1ccc([C@H](CC(=O)NCc2ccccn2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263588738 570172542 /nfs/dbraw/zinc/17/25/42/570172542.db2.gz XWOPAJWUQYTQKQ-KRWDZBQOSA-N -1 0 454.479 2.913 50 0 JFAARM O=S(=O)([N-]c1nccs1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000001811758 194144896 /nfs/dbraw/zinc/14/48/96/194144896.db2.gz HAZAYJDIEUZGDJ-UHFFFAOYSA-N -1 0 453.523 2.516 50 0 JFAARM Cc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](CCCCNC(N)=O)C(=O)[O-])c(C)c3cc2c1C ZINC000002111259 194156933 /nfs/dbraw/zinc/15/69/33/194156933.db2.gz YCRNUHVFVUSPAW-SFHVURJKSA-N -1 0 471.510 2.805 50 0 biogenic JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4cc(C)cc(C)c4)[C@H]3SC2)s1 ZINC000002803209 194165700 /nfs/dbraw/zinc/16/57/00/194165700.db2.gz YOGXJTZNMIFKFH-KBXCAEBGSA-N -1 0 476.605 2.608 50 0 JFAARM O=C([O-])c1ccc(Cn2c(=O)c3sccc3nc2SCC(=O)NC[C@@H]2CCCO2)cc1 ZINC000002932501 194173616 /nfs/dbraw/zinc/17/36/16/194173616.db2.gz GLAAVHKHXCMMFM-HNNXBMFYSA-N -1 0 459.549 2.592 50 0 JFAARM O=C(CC[C@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000002966802 194184449 /nfs/dbraw/zinc/18/44/49/194184449.db2.gz AODPFAACLVRMKF-LJQANCHMSA-N -1 0 451.527 2.623 50 0 JFAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3-c3ccccc3)cc2)n1 ZINC000002968896 194186687 /nfs/dbraw/zinc/18/66/87/194186687.db2.gz ZMVOLSHOIGVTPW-UHFFFAOYSA-N -1 0 496.578 2.601 50 0 JFAARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Sc2nncn2C)cc1 ZINC000003193382 194237219 /nfs/dbraw/zinc/23/72/19/194237219.db2.gz ZCAUMKOIQUYZRZ-UHFFFAOYSA-N -1 0 455.525 2.669 50 0 JFAARM NC(=O)C1CCN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000003222200 194242935 /nfs/dbraw/zinc/24/29/35/194242935.db2.gz FHBJMYFUUMMLCL-UHFFFAOYSA-N -1 0 490.383 2.895 50 0 JFAARM COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000009057043 194515429 /nfs/dbraw/zinc/51/54/29/194515429.db2.gz KGRUHCGTGQQPCM-FEEIMYBTSA-N -1 0 472.519 2.517 50 0 JFAARM O=C([O-])c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000009789396 194965203 /nfs/dbraw/zinc/96/52/03/194965203.db2.gz QLRNXSQDHKAIDK-UHFFFAOYSA-N -1 0 460.508 2.586 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2nc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cs2)cc1 ZINC000009828624 194977229 /nfs/dbraw/zinc/97/72/29/194977229.db2.gz GLZFBGHAKHUMDU-UHFFFAOYSA-N -1 0 490.582 2.983 50 0 JFAARM CCOc1cc(N2CCOCC2)c(OCC)cc1[N-]S(=O)(=O)c1ccc2c(c1)CC(=O)N2 ZINC000009956333 195036644 /nfs/dbraw/zinc/03/66/44/195036644.db2.gz XICCWDLLGUQUKB-UHFFFAOYSA-N -1 0 461.540 2.616 50 0 JFAARM C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000012649058 195075129 /nfs/dbraw/zinc/07/51/29/195075129.db2.gz LAEYWFSWBYSXQZ-CYBMUJFWSA-N -1 0 473.532 2.832 50 0 JFAARM CN1CCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1 ZINC000012782683 195125497 /nfs/dbraw/zinc/12/54/97/195125497.db2.gz DUYGVZRVYAYHEK-UHFFFAOYSA-N -1 0 464.396 2.730 50 0 JFAARM COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)[O-])C3)cc2)cc1 ZINC000012851766 195155022 /nfs/dbraw/zinc/15/50/22/195155022.db2.gz GOERLFKGJZPODE-QGZVFWFLSA-N -1 0 476.551 2.978 50 0 JFAARM O=C([O-])C1(c2ccccc2)CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1 ZINC000012866020 195161455 /nfs/dbraw/zinc/16/14/55/195161455.db2.gz XWOJIKISZBSQBB-UHFFFAOYSA-N -1 0 474.554 2.871 50 0 JFAARM CC(C)C[C@@H](C(=O)N[C@H](C(=O)[O-])C(C)C)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000012880248 195167932 /nfs/dbraw/zinc/16/79/32/195167932.db2.gz VJVAHPQSCCPZMJ-MHPIHPPYSA-N -1 0 468.554 2.844 50 0 biogenic JFAARM COc1cc(C)cc2oc(=O)c(CC(=O)NCCCCCC(=O)N3CCC(C(=O)[O-])CC3)c(C)c12 ZINC000012885914 195170542 /nfs/dbraw/zinc/17/05/42/195170542.db2.gz IZBSPXAJROQGNA-UHFFFAOYSA-N -1 0 486.565 2.961 50 0 biogenic JFAARM O=C([O-])[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000020676934 195201925 /nfs/dbraw/zinc/20/19/25/195201925.db2.gz STQXPOUYAJYTCB-DVECYGJZSA-N -1 0 483.590 2.677 50 0 JFAARM O=C([O-])c1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1N1CCSCC1 ZINC000058438699 195379615 /nfs/dbraw/zinc/37/96/15/195379615.db2.gz KPRDHKCBUZJPAK-UHFFFAOYSA-N -1 0 450.538 2.900 50 0 JFAARM Cn1c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)NCCc3ccccc3)cc2n(C)c1=O ZINC000058133721 195365502 /nfs/dbraw/zinc/36/55/02/195365502.db2.gz YQSVSAQCWOHZPP-UHFFFAOYSA-N -1 0 464.547 2.650 50 0 JFAARM CC(C)CNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C(C)(C)C)ccc3n2)CC1 ZINC000033260772 519734276 /nfs/dbraw/zinc/73/42/76/519734276.db2.gz GHXZJUCEHNTHBM-UHFFFAOYSA-N -1 0 469.586 2.812 50 0 JFAARM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)Oc1ccc2c(c1)oc(=O)cc2-c1ccccc1)C(=O)[O-] ZINC000008660398 519819724 /nfs/dbraw/zinc/81/97/24/519819724.db2.gz ACOFVTGVEWLMNZ-PXAQALGRSA-N -1 0 480.517 2.957 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3C)cc2C(=O)[O-])CC1 ZINC000033078709 520617716 /nfs/dbraw/zinc/61/77/16/520617716.db2.gz PXQSPUPJXFLFGK-UHFFFAOYSA-N -1 0 452.555 2.984 50 0 JFAARM CCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)CC(C)C)ccc3n2)CC1 ZINC000033260707 520618914 /nfs/dbraw/zinc/61/89/14/520618914.db2.gz VBEMOSXDIWCNAN-UHFFFAOYSA-N -1 0 469.586 2.956 50 0 JFAARM CCOC(=O)[C@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2C(=O)[O-])C1 ZINC000033253389 521303192 /nfs/dbraw/zinc/30/31/92/521303192.db2.gz RSZFKJCHGDBNON-HNNXBMFYSA-N -1 0 492.550 2.982 50 0 JFAARM CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(/C=C\C(=O)[O-])cc(OC)c2OC)CC1 ZINC000033575887 521518551 /nfs/dbraw/zinc/51/85/51/521518551.db2.gz ASRKBUGOUVBKIO-KTKRTIGZSA-N -1 0 476.551 2.711 50 0 JFAARM COc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000010644683 523653300 /nfs/dbraw/zinc/65/33/00/523653300.db2.gz IEOWWJBJKRADAK-UHFFFAOYSA-N -1 0 467.551 2.557 50 0 JFAARM COc1ccc(CCNC(=O)c2cncc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)c2)cc1OC ZINC000033266231 523972118 /nfs/dbraw/zinc/97/21/18/523972118.db2.gz SGYJROVHYQDSGX-UHFFFAOYSA-N -1 0 498.561 2.831 50 0 JFAARM CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(OC)cc3OC)[n-]c2=O)cc1 ZINC000008592213 524018039 /nfs/dbraw/zinc/01/80/39/524018039.db2.gz QEHXYAJDRYRRET-UHFFFAOYSA-N -1 0 489.575 2.913 50 0 JFAARM COc1ccccc1N1CCN(C(=O)C[C@@H](C)CC2=Nc3ccccc3S(=O)(=O)[N-]2)CC1 ZINC000005985704 524545190 /nfs/dbraw/zinc/54/51/90/524545190.db2.gz KACSCMUNYCYSJC-KRWDZBQOSA-N -1 0 456.568 2.782 50 0 JFAARM C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008791275 524901552 /nfs/dbraw/zinc/90/15/52/524901552.db2.gz VPEMWHLXHAMJNM-HKUYNNGSSA-N -1 0 473.570 2.536 50 0 biogenic JFAARM Cc1ccccc1C(=O)Nc1ccc(N2CCN(CC(=O)NC(C)(C)C)CC2)c(C(=O)[O-])c1 ZINC000033078806 525063069 /nfs/dbraw/zinc/06/30/69/525063069.db2.gz PUEHWQDGZKBYND-UHFFFAOYSA-N -1 0 452.555 2.982 50 0 JFAARM Cc1ccc(S(=O)(=O)[N-]C(=O)NCCCCCCNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000025692442 525569363 /nfs/dbraw/zinc/56/93/63/525569363.db2.gz JICPGCMAKXUHLR-UHFFFAOYSA-N -1 0 467.613 2.830 50 0 JFAARM Cc1cc2c(cc1S(=O)(=O)[N-]c1ccccc1C(=O)NCCOc1ccccc1)n(C)c(=O)n2C ZINC000012446850 525616846 /nfs/dbraw/zinc/61/68/46/525616846.db2.gz HOLMRJZTBMCNLT-UHFFFAOYSA-N -1 0 494.573 2.795 50 0 JFAARM COc1cccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1OCC(=O)[O-] ZINC000033287022 525770939 /nfs/dbraw/zinc/77/09/39/525770939.db2.gz SGCJTBABFGDQPM-ODLFYWEKSA-N -1 0 482.514 2.780 50 0 JFAARM Cc1ccc(C(=O)Nc2ccc3nc(N4CCN(CC(=O)N(C)C)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000033260601 526223798 /nfs/dbraw/zinc/22/37/98/526223798.db2.gz RHGPRMJTVHLYQA-UHFFFAOYSA-N -1 0 475.549 2.704 50 0 JFAARM Cc1coc2c1cc1c(C)c(CCC(=O)NCC(=O)N3CCC(C(=O)[O-])CC3)c(=O)oc1c2C ZINC000013591502 526291812 /nfs/dbraw/zinc/29/18/12/526291812.db2.gz PRCFFBHRYXBIDZ-UHFFFAOYSA-N -1 0 468.506 2.836 50 0 JFAARM Cc1csc(-c2cc(S(=O)(=O)[N-]c3cccc(F)c3)cn2CC(=O)N2CCOCC2)n1 ZINC000033307894 526300257 /nfs/dbraw/zinc/30/02/57/526300257.db2.gz GZOWLERCUHFUGM-UHFFFAOYSA-N -1 0 464.544 2.719 50 0 JFAARM Cc1csc(-c2cc(S(=O)(=O)[N-]c3cc(F)cc(F)c3)cn2CC(=O)N2CCOCC2)n1 ZINC000033307923 526300804 /nfs/dbraw/zinc/30/08/04/526300804.db2.gz KSUIOLJHNFFWCQ-UHFFFAOYSA-N -1 0 482.534 2.858 50 0 JFAARM O=C(CN1CCN(Cc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[n-]2)CC1)NC1CC1 ZINC000022791590 526776822 /nfs/dbraw/zinc/77/68/22/526776822.db2.gz IVDIIKXKHDCODO-UHFFFAOYSA-N -1 0 457.987 2.701 50 0 JFAARM O=C(c1nc(-c2csc(S(=O)(=O)[N-]c3ccc(Cl)cc3F)c2)no1)N1CCOCC1 ZINC000065097575 526915023 /nfs/dbraw/zinc/91/50/23/526915023.db2.gz ZDDOCRFTDHSWNJ-UHFFFAOYSA-N -1 0 472.907 2.864 50 0 JFAARM O=C([O-])CCC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000013595881 527572008 /nfs/dbraw/zinc/57/20/08/527572008.db2.gz KCEMMKNUBYNPDH-MRXNPFEDSA-N -1 0 458.854 2.594 50 0 JFAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)n1 ZINC000000793328 553782167 /nfs/dbraw/zinc/78/21/67/553782167.db2.gz GGQCOHHKPAZVPJ-UHFFFAOYSA-N -1 0 493.545 2.909 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3c(OC)cccc3OC)cc2)nc(OC)n1 ZINC000000879575 553815876 /nfs/dbraw/zinc/81/58/76/553815876.db2.gz BSRVWSHPFJKKMO-UHFFFAOYSA-N -1 0 474.495 2.564 50 0 JFAARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(I)c1O ZINC000000979687 553890395 /nfs/dbraw/zinc/89/03/95/553890395.db2.gz IBRPGHOMXAUXRG-KPKJPENVSA-N -1 0 480.283 2.837 50 0 JFAARM Cc1c2oc3c(c2cc2c(C)c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])c(=O)oc12)CCCC3 ZINC000002102257 554043233 /nfs/dbraw/zinc/04/32/33/554043233.db2.gz WAMLBGPMKVCLOU-IBGZPJMESA-N -1 0 497.548 2.985 50 0 biogenic JFAARM COc1c2c(cc3c1[C@H](c1c([O-])n(C)c(=S)n(-c4ccccc4)c1=O)N(C)CC3)OCO2 ZINC000002103573 554044231 /nfs/dbraw/zinc/04/42/31/554044231.db2.gz NYSSJIXHAUREOI-GOSISDBHSA-N -1 0 453.520 2.926 50 0 biogenic JFAARM Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)oc1c3CCCC1 ZINC000002120134 554055308 /nfs/dbraw/zinc/05/53/08/554055308.db2.gz NFGHXOWWHHVZAX-QHCPKHFHSA-N -1 0 468.506 2.611 50 0 biogenic JFAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)[O-] ZINC000002125864 554058309 /nfs/dbraw/zinc/05/83/09/554058309.db2.gz PEBXWDNMPRUNCE-XFNZEKPQSA-N -1 0 456.495 2.739 50 0 biogenic JFAARM Cc1coc2c1cc1c(C)c(CCC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)c(=O)oc1c2C ZINC000002159183 554073807 /nfs/dbraw/zinc/07/38/07/554073807.db2.gz XROISRWEYGJPSC-FQEVSTJZSA-N -1 0 456.495 2.739 50 0 biogenic JFAARM COC(=O)c1sc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccco2)c(C(=O)OC)c1C ZINC000002637108 554257656 /nfs/dbraw/zinc/25/76/56/554257656.db2.gz MOABQBQBESKBDL-UHFFFAOYSA-N -1 0 492.531 2.954 50 0 JFAARM COc1cccc(N2CCN(C(=O)CCn3c(=O)c4cc5c(cc4[n-]c3=S)OCO5)CC2)c1 ZINC000002975385 554415416 /nfs/dbraw/zinc/41/54/16/554415416.db2.gz QCUBLYYPSCNIQS-UHFFFAOYSA-N -1 0 468.535 2.535 50 0 JFAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2cccs2)cc1 ZINC000005344830 554488652 /nfs/dbraw/zinc/48/86/52/554488652.db2.gz BMAFBEBAOGNILU-RMKNXTFCSA-N -1 0 475.577 2.874 50 0 JFAARM COc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n[n-]c2=S)cc1 ZINC000006498246 554546716 /nfs/dbraw/zinc/54/67/16/554546716.db2.gz OXINFOCVQNVNLB-UHFFFAOYSA-N -1 0 473.580 2.653 50 0 JFAARM COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2ccc(OC)c(Br)c2)c1 ZINC000006645415 554557778 /nfs/dbraw/zinc/55/77/78/554557778.db2.gz BEJCFFVPTDLCPW-UHFFFAOYSA-N -1 0 458.286 2.832 50 0 JFAARM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCC3)cc2C(N)=O)cc1 ZINC000008746201 554649245 /nfs/dbraw/zinc/64/92/45/554649245.db2.gz NCRNAHNTAZCPAN-UHFFFAOYSA-N -1 0 494.639 2.607 50 0 JFAARM O=C(NCCCN1CCOCC1)c1c(=O)[nH]c2c(Br)cc(Br)cc2c1[O-] ZINC000008762787 554662622 /nfs/dbraw/zinc/66/26/22/554662622.db2.gz JAKMWOQYAZNUEQ-UHFFFAOYSA-N -1 0 489.164 2.623 50 0 JFAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)cc2)n1 ZINC000008782344 554679667 /nfs/dbraw/zinc/67/96/67/554679667.db2.gz WRKFVKWDKINNBV-HNNXBMFYSA-N -1 0 469.498 2.717 50 0 JFAARM Cc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc1 ZINC000008893165 554781673 /nfs/dbraw/zinc/78/16/73/554781673.db2.gz ZCRBSTDFBGWFIU-FVJLSDCUSA-N -1 0 460.552 2.739 50 0 JFAARM CCOC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000008965482 554839889 /nfs/dbraw/zinc/83/98/89/554839889.db2.gz GQHNKBLVMXLIHO-UHFFFAOYSA-N -1 0 453.542 2.754 50 0 JFAARM CC[C@@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2-c1ccc(OC)cc1)C(=O)[O-] ZINC000008971123 554843741 /nfs/dbraw/zinc/84/37/41/554843741.db2.gz LQKWEGDBQPZZOO-SGANQWHYSA-N -1 0 496.516 2.579 50 0 JFAARM CC[C@@H](C)[C@@H](NC(=O)Cc1c(C)c2ccc(O)cc2oc1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000009044787 554870021 /nfs/dbraw/zinc/87/00/21/554870021.db2.gz WJXNTKOPTVEGNG-YFMCZXFPSA-N -1 0 494.544 2.693 50 0 biogenic JFAARM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)ccc2Cl)cc1 ZINC000009127457 554922425 /nfs/dbraw/zinc/92/24/25/554922425.db2.gz XYKBTNBOMKRNIM-KRWDZBQOSA-N -1 0 483.930 2.526 50 0 JFAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c3ccccc3nc21)C(=O)[O-] ZINC000009129814 554928588 /nfs/dbraw/zinc/92/85/88/554928588.db2.gz QPCFTMMEYYOGDZ-PBEJRMEISA-N -1 0 463.538 2.793 50 0 JFAARM COc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)n2)cc1 ZINC000009130317 554929671 /nfs/dbraw/zinc/92/96/71/554929671.db2.gz OSCQPJZJPYOVPE-UHFFFAOYSA-N -1 0 483.531 2.751 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)c(OC)c1 ZINC000009153244 554942410 /nfs/dbraw/zinc/94/24/10/554942410.db2.gz KZNHCNBBUMJHAO-UHFFFAOYSA-N -1 0 459.505 2.757 50 0 JFAARM COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1 ZINC000009187808 554960093 /nfs/dbraw/zinc/96/00/93/554960093.db2.gz UZVUVEDOIHQODP-SFHVURJKSA-N -1 0 458.496 2.690 50 0 JFAARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1cccs1 ZINC000009285197 555059218 /nfs/dbraw/zinc/05/92/18/555059218.db2.gz KTZWMCKKAMAZSH-UHFFFAOYSA-N -1 0 488.543 2.793 50 0 JFAARM COc1cc2c(cc1OC)[C@@H](c1c([O-])[nH]c(=O)n(-c3cccc(C(F)(F)F)c3)c1=O)NCC2 ZINC000009330782 555100898 /nfs/dbraw/zinc/10/08/98/555100898.db2.gz RCKCTAIGEUHILJ-SFHVURJKSA-N -1 0 463.412 2.503 50 0 JFAARM O=C([O-])CCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000009348964 555115298 /nfs/dbraw/zinc/11/52/98/555115298.db2.gz SZIHAHNCLFWJIH-UHFFFAOYSA-N -1 0 452.554 2.679 50 0 JFAARM COc1ccc(-n2c(-c3ccccc3)cn3c2nc2c3c(=O)n(CC(=O)[O-])c(=O)n2C)cc1Cl ZINC000009421597 555187488 /nfs/dbraw/zinc/18/74/88/555187488.db2.gz YHGAQPBXENBAAW-UHFFFAOYSA-N -1 0 479.880 2.552 50 0 JFAARM CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2ncc(C(=O)NC[C@H]3CCCO3)c(O)c2c1 ZINC000009490581 555266245 /nfs/dbraw/zinc/26/62/45/555266245.db2.gz GYKROPOUIMJVLA-QGZVFWFLSA-N -1 0 473.526 2.791 50 0 JFAARM Cc1ccc([N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1 ZINC000009539494 555331076 /nfs/dbraw/zinc/33/10/76/555331076.db2.gz NCBIRWZRRGHUGC-UHFFFAOYSA-N -1 0 464.487 2.836 50 0 JFAARM Cc1cccc(N2CCN(S(=O)(=O)c3ccc(-n4[n-]c(=O)c5ccccc5c4=O)cc3)CC2)c1C ZINC000009561385 555359479 /nfs/dbraw/zinc/35/94/79/555359479.db2.gz BNAZAIDHZLPNQR-UHFFFAOYSA-N -1 0 490.585 2.807 50 0 JFAARM Cc1nc(C(=O)[N-]N2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nn1-c1ccc(F)cc1 ZINC000013164725 555366106 /nfs/dbraw/zinc/36/61/06/555366106.db2.gz NXKINVUZNYJJKC-UHFFFAOYSA-N -1 0 470.464 2.855 50 0 JFAARM CCc1cccc(C)c1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)c1=2 ZINC000009675712 555400387 /nfs/dbraw/zinc/40/03/87/555400387.db2.gz QSBWCIZVFARKFF-SFTDATJTSA-N -1 0 451.483 2.507 50 0 JFAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)cc21 ZINC000009601939 555427483 /nfs/dbraw/zinc/42/74/83/555427483.db2.gz GUUVDFZRLHCMBW-UHFFFAOYSA-N -1 0 483.496 2.838 50 0 JFAARM CCc1cc2c(cc1OCC(=O)NCCCC(=O)[O-])occ(-c1nncn1-c1ccccc1)c2=O ZINC000009616278 555453547 /nfs/dbraw/zinc/45/35/47/555453547.db2.gz IMCZPOLGIQPOLN-UHFFFAOYSA-N -1 0 476.489 2.963 50 0 JFAARM CSCC[C@H](NC(=O)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1)C(=O)[O-] ZINC000013591588 555526136 /nfs/dbraw/zinc/52/61/36/555526136.db2.gz PQJCYTAZRGXOTE-OALUTQOASA-N -1 0 453.520 2.516 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2nc(CC(=O)NCc3ccc4c(c3)OCO4)cs2)cc1 ZINC000009828634 555526493 /nfs/dbraw/zinc/52/64/93/555526493.db2.gz WIBXYCPWTMLSIX-UHFFFAOYSA-N -1 0 461.521 2.540 50 0 JFAARM CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)[O-])c3c2)CCCC4)CC1 ZINC000009970049 555567459 /nfs/dbraw/zinc/56/74/59/555567459.db2.gz SXMKSSCIKMDCFU-UHFFFAOYSA-N -1 0 459.568 2.739 50 0 JFAARM CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000013728584 555602271 /nfs/dbraw/zinc/60/22/71/555602271.db2.gz COVKQHPHUUKZEI-UHFFFAOYSA-N -1 0 489.369 2.715 50 0 JFAARM CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(OC)c(Cl)c1 ZINC000013733967 555605503 /nfs/dbraw/zinc/60/55/03/555605503.db2.gz VHOKLNQAMJYROZ-UHFFFAOYSA-N -1 0 474.944 2.615 50 0 JFAARM COc1cnc(OC)n2nc([N-]S(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12 ZINC000013827750 555629730 /nfs/dbraw/zinc/62/97/30/555629730.db2.gz SYJGKVOENHZYMQ-UHFFFAOYSA-N -1 0 483.375 2.605 50 0 in-vitro JFAARM NC(=O)c1c2c(sc1NC(=O)CSC1=NC(=O)C(c3ccccc3)C([O-])=N1)CCCC2 ZINC000013844174 555632939 /nfs/dbraw/zinc/63/29/39/555632939.db2.gz LFTDNZWRMXBXLO-UHFFFAOYSA-N -1 0 456.549 2.913 50 0 JFAARM CCN(CC)C(=S)S[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000010153819 555637857 /nfs/dbraw/zinc/63/78/57/555637857.db2.gz ZCLZNVMTJDYEMR-ZDUSSCGKSA-N -1 0 453.615 2.964 50 0 JFAARM O=C(CSc1ncc(S(=O)(=O)c2cccc(Cl)c2)c(=O)[n-]1)Nc1ccc2c(c1)OCCO2 ZINC000010272762 555667001 /nfs/dbraw/zinc/66/70/01/555667001.db2.gz LHJYJSAMDKCPQE-UHFFFAOYSA-N -1 0 493.950 2.758 50 0 JFAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1c(C)cc(N2C(=O)CCS2(=O)=O)cc1C ZINC000011904793 555853086 /nfs/dbraw/zinc/85/30/86/555853086.db2.gz AUSSHXYWQRRWRN-UHFFFAOYSA-N -1 0 458.945 2.833 50 0 JFAARM COc1ccc(CCNC(=O)CSC2=Nc3ccc(Cl)cc3S(=O)(=O)[N-]2)cc1OC ZINC000012361076 555957444 /nfs/dbraw/zinc/95/74/44/555957444.db2.gz ABANWTUZTWWJNG-UHFFFAOYSA-N -1 0 469.972 2.920 50 0 JFAARM CCc1nc2sc([C@H](c3cccc(C(F)(F)F)c3)N3CCN(CCO)CC3)c([O-])n2n1 ZINC000022854614 555961208 /nfs/dbraw/zinc/96/12/08/555961208.db2.gz JGLNHGFIQJAXIW-INIZCTEOSA-N -1 0 455.506 2.777 50 0 JFAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)N1CCN(c3cccc(C)c3C)CC1)c2=O ZINC000012415797 555977222 /nfs/dbraw/zinc/97/72/22/555977222.db2.gz DTRHMHVNMBLXOE-UHFFFAOYSA-N -1 0 466.563 2.811 50 0 JFAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC(=O)N1CCN(c3ccccc3F)CC1)c2=O ZINC000012415885 555977447 /nfs/dbraw/zinc/97/74/47/555977447.db2.gz CCNTUDIHVXIAPX-UHFFFAOYSA-N -1 0 470.526 2.724 50 0 JFAARM CC(=O)NCc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1 ZINC000012521112 555992414 /nfs/dbraw/zinc/99/24/14/555992414.db2.gz YGAFTYBCNGCOGP-UHFFFAOYSA-N -1 0 471.626 2.750 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)CN2CCCC2=O)ccc1N1CCCC1 ZINC000012541767 556016482 /nfs/dbraw/zinc/01/64/82/556016482.db2.gz NGAUBSUYCVROFQ-UHFFFAOYSA-N -1 0 472.567 2.657 50 0 JFAARM COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1F ZINC000012548723 556027587 /nfs/dbraw/zinc/02/75/87/556027587.db2.gz LUBJLWXVKNLESX-ZDUSSCGKSA-N -1 0 474.470 2.609 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c(NC(=O)CNC(=O)c2cc(Cl)ccn2)c1 ZINC000024895429 556162571 /nfs/dbraw/zinc/16/25/71/556162571.db2.gz WDGJMCAOPHMSGW-UHFFFAOYSA-N -1 0 490.925 2.619 50 0 JFAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCN1CCN(c3cccc(Cl)c3)CC1)c2=O ZINC000016942381 556181293 /nfs/dbraw/zinc/18/12/93/556181293.db2.gz CTGKFKFNDVKEGL-UHFFFAOYSA-N -1 0 458.971 2.947 50 0 JFAARM CCOCCCn1c(=O)c2ccccc2nc1SCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000013120702 556333922 /nfs/dbraw/zinc/33/39/22/556333922.db2.gz BCACHPZRDGTYKM-HXUWFJFHSA-N -1 0 469.563 2.727 50 0 JFAARM CC[C@H](NC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)NCCC(=O)[O-] ZINC000030822657 556375201 /nfs/dbraw/zinc/37/52/01/556375201.db2.gz GHIJJMBNRQDCFV-SFHVURJKSA-N -1 0 456.495 2.883 50 0 JFAARM COc1ccccc1N1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1 ZINC000031818964 556408101 /nfs/dbraw/zinc/40/81/01/556408101.db2.gz DVZYZFBWKXNGPA-DEOSSOPVSA-N -1 0 480.521 2.928 50 0 JFAARM COc1ccccc1N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1 ZINC000031821055 556408398 /nfs/dbraw/zinc/40/83/98/556408398.db2.gz OMAFPPPMRRLUPF-XMMPIXPASA-N -1 0 480.521 2.928 50 0 JFAARM COc1ccc(Oc2ncccc2[N-]S(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1 ZINC000032915850 556539562 /nfs/dbraw/zinc/53/95/62/556539562.db2.gz OAJIIMCLCWUTGN-UHFFFAOYSA-N -1 0 463.537 2.934 50 0 JFAARM CCOC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000032961598 556577997 /nfs/dbraw/zinc/57/79/97/556577997.db2.gz YBKVJIMDGJEAOC-UHFFFAOYSA-N -1 0 451.476 2.603 50 0 JFAARM CCOC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2C(=O)[O-])CC1 ZINC000032961621 556578019 /nfs/dbraw/zinc/57/80/19/556578019.db2.gz GDXCKLOZNDWKRP-UHFFFAOYSA-N -1 0 477.539 2.863 50 0 JFAARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 ZINC000002989003 562926447 /nfs/dbraw/zinc/92/64/47/562926447.db2.gz ZTRSROBDSFTNKU-NHCUHLMSSA-N -1 0 460.486 2.569 50 0 JFAARM CCOC(=O)N1CCN(C(=O)CCCn2c(=O)c3cc(Br)ccc3[n-]c2=S)CC1 ZINC000008661795 562948730 /nfs/dbraw/zinc/94/87/30/562948730.db2.gz STVZCQZDOLCNAR-UHFFFAOYSA-N -1 0 483.388 2.902 50 0 JFAARM CCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCC(N)=O ZINC000008723274 569599181 /nfs/dbraw/zinc/59/91/81/569599181.db2.gz VFATUTGJDAPDTH-UHFFFAOYSA-N -1 0 463.918 2.750 50 0 JFAARM NC(=O)C1([NH+]2CCCCC2)CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccs2)CC1 ZINC000032971114 569603672 /nfs/dbraw/zinc/60/36/72/569603672.db2.gz ODOGHSPBNJXANX-UHFFFAOYSA-N -1 0 492.623 2.557 50 0 JFAARM COc1cc([C@@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4ccccc4F)c32)ccc1OCC(N)=O ZINC000061719098 569609095 /nfs/dbraw/zinc/60/90/95/569609095.db2.gz QWZLCBSELBMGCA-ZDUSSCGKSA-N -1 0 453.426 2.661 50 0 JFAARM Cc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(CC(=O)NC(C)(C)C)CC2)cc1C(=O)[O-] ZINC000033007045 569615267 /nfs/dbraw/zinc/61/52/67/569615267.db2.gz XFJLLJGGEQVZKF-UHFFFAOYSA-N -1 0 488.610 2.531 50 0 JFAARM Cc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)NCC(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000064589329 569620888 /nfs/dbraw/zinc/62/08/88/569620888.db2.gz ARNFPHGBFZGEEW-UHFFFAOYSA-N -1 0 452.555 2.840 50 0 JFAARM CC(C)(C)NC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000064589482 569620930 /nfs/dbraw/zinc/62/09/30/569620930.db2.gz PQZXRJURPDWIME-UHFFFAOYSA-N -1 0 456.518 2.813 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(NC(=O)Cc3ccc(OC)cc3)c(C(=O)[O-])c2)CC1 ZINC000064590414 569621510 /nfs/dbraw/zinc/62/15/10/569621510.db2.gz PKAFZOKAOIYPQE-UHFFFAOYSA-N -1 0 482.581 2.613 50 0 JFAARM CCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(C(C)=O)cc3)cc2C(=O)[O-])C1 ZINC000064843254 569637831 /nfs/dbraw/zinc/63/78/31/569637831.db2.gz SRTHZMXUTJATOD-INIZCTEOSA-N -1 0 475.523 2.563 50 0 JFAARM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccccc4OC)c(C)cc32)no1 ZINC000065022736 569649405 /nfs/dbraw/zinc/64/94/05/569649405.db2.gz PYQCOUMLPAPSRA-UHFFFAOYSA-N -1 0 458.496 2.675 50 0 JFAARM COCCOc1ccc(-c2nnc(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)[n-]2)cc1 ZINC000034763852 569658073 /nfs/dbraw/zinc/65/80/73/569658073.db2.gz YVWADZLJJDGCMN-UHFFFAOYSA-N -1 0 477.565 2.546 50 0 JFAARM COc1cc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[n-]2)cc(OC)c1OC ZINC000034767988 569658866 /nfs/dbraw/zinc/65/88/66/569658866.db2.gz XEVVRDIWIPHIAT-UHFFFAOYSA-N -1 0 452.511 2.952 50 0 JFAARM COc1cc(-c2nnc(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)[n-]2)cc(OC)c1OC ZINC000034767996 569658888 /nfs/dbraw/zinc/65/88/88/569658888.db2.gz ZRPKMMMBOIUQRO-UHFFFAOYSA-N -1 0 479.537 2.551 50 0 JFAARM Cc1cc(F)ccc1[N-]S(=O)(=O)c1cc(-c2noc(C(=O)N3CCOCC3)n2)cs1 ZINC000065097576 569661299 /nfs/dbraw/zinc/66/12/99/569661299.db2.gz SQDCUJVDTGTJQQ-UHFFFAOYSA-N -1 0 452.489 2.519 50 0 JFAARM NS(=O)(=O)Nc1cccc([N-]S(=O)(=O)c2cc(Br)ccc2Br)c1 ZINC000071818113 569698575 /nfs/dbraw/zinc/69/85/75/569698575.db2.gz OXGRMLDZABUFHL-UHFFFAOYSA-N -1 0 485.179 2.628 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)c(OC)c1 ZINC000035527554 569699304 /nfs/dbraw/zinc/69/93/04/569699304.db2.gz CPYUREQTHWNERC-UHFFFAOYSA-N -1 0 464.525 2.852 50 0 JFAARM CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191510 569699841 /nfs/dbraw/zinc/69/98/41/569699841.db2.gz PRLCIBMTKZZZDV-UHFFFAOYSA-N -1 0 469.523 2.917 50 0 JFAARM C[C@H](C(=O)NC1CC1)N1CCN(C(=O)c2ccsc2NC(=O)c2ccc(Cl)cc2[O-])CC1 ZINC000083966527 569708894 /nfs/dbraw/zinc/70/88/94/569708894.db2.gz DUBGMJAFSOBXIB-CYBMUJFWSA-N -1 0 476.986 2.784 50 0 JFAARM COC(=O)C[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c([O-])nc2ccc(Cl)cn2c1=O ZINC000096115142 569734052 /nfs/dbraw/zinc/73/40/52/569734052.db2.gz XOPBYBZBGMTRHF-AWEZNQCLSA-N -1 0 455.854 2.599 50 0 biogenic JFAARM CCc1cc2c(cc1OCC(=O)NCCC(=O)[O-])occ(-c1nncn1-c1ccccc1)c2=O ZINC000096125529 569736115 /nfs/dbraw/zinc/73/61/15/569736115.db2.gz GKFULTLSATYSPY-UHFFFAOYSA-N -1 0 462.462 2.573 50 0 JFAARM CCOC(=O)N1CCN(c2c(F)cc3[nH]c(SCC(=O)[O-])nc3c2Br)CC1 ZINC000096579932 569741650 /nfs/dbraw/zinc/74/16/50/569741650.db2.gz MVBDQGIDIYNKAV-UHFFFAOYSA-N -1 0 461.313 2.920 50 0 JFAARM O=C([O-])/C=C/C(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[NH+]1CCN(Cc2ccccc2)CC1 ZINC000036352828 569771445 /nfs/dbraw/zinc/77/14/45/569771445.db2.gz VOBCVHIFNRBGJW-HCXLOTKHSA-N -1 0 462.506 2.691 50 0 JFAARM COc1ccc2c(c1)c([C@@H](C(=O)[O-])[NH+]1CCN(c3ccc(C(C)=O)cc3)CC1)cn2CC(=O)[O-] ZINC000036353938 569771674 /nfs/dbraw/zinc/77/16/74/569771674.db2.gz SWOGKDHNLAPMBK-DEOSSOPVSA-N -1 0 465.506 2.885 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccccc4)no3)c=2c(=O)n1-c1ccc(Br)cc1 ZINC000101076296 569781631 /nfs/dbraw/zinc/78/16/31/569781631.db2.gz BBRJRWQBYQHFDA-HZPDHXFCSA-N -1 0 453.256 2.993 50 0 JFAARM COC(=O)c1ccc(OC)c(Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(Cl)c4)c(=O)c2=3)c1 ZINC000101168602 569785800 /nfs/dbraw/zinc/78/58/00/569785800.db2.gz KBXZXOYSHYXPTP-ZWKOTPCHSA-N -1 0 458.858 2.637 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(Cl)c4C)c=3c2=O)cc1OC ZINC000101169909 569785905 /nfs/dbraw/zinc/78/59/05/569785905.db2.gz JVPPGWUBATXGCO-RBUKOAKNSA-N -1 0 457.874 2.598 50 0 JFAARM COc1cc(OC)cc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Cl)cc5)no4)c=3c2=O)c1 ZINC000101262483 569788297 /nfs/dbraw/zinc/78/82/97/569788297.db2.gz QYTJKXNYABOYMD-MSOLQXFVSA-N -1 0 468.857 2.901 50 0 JFAARM COc1cc(OC)cc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Cl)cc5)no4)c=3c2=O)c1 ZINC000101262479 569788310 /nfs/dbraw/zinc/78/83/10/569788310.db2.gz QYTJKXNYABOYMD-ROUUACIJSA-N -1 0 468.857 2.901 50 0 JFAARM COc1ccc(C)cc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2 ZINC000101387891 569795732 /nfs/dbraw/zinc/79/57/32/569795732.db2.gz MZBPSPSMRDRNOP-ROUUACIJSA-N -1 0 472.299 2.698 50 0 JFAARM CCOC(=O)c1cccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(Cl)c4)c(=O)c2=3)c1 ZINC000101389937 569796001 /nfs/dbraw/zinc/79/60/01/569796001.db2.gz DIHWXQAAOGKZQT-QZTJIDSGSA-N -1 0 473.848 2.588 50 0 JFAARM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c3=O)=NN2C(C)=O)cc1OC ZINC000101455784 569797980 /nfs/dbraw/zinc/79/79/80/569797980.db2.gz RYTIWKDZOFGGOT-QGZVFWFLSA-N -1 0 484.896 2.600 50 0 JFAARM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4cccc(Cl)c4)c3=O)=NN2C(C)=O)c(OC)c1 ZINC000101456432 569798109 /nfs/dbraw/zinc/79/81/09/569798109.db2.gz BKSGTZSUBMWEON-SFHVURJKSA-N -1 0 484.896 2.600 50 0 JFAARM CCOc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4cccc(Cl)c4)c3=O)=NN2C(C)=O)cc1 ZINC000101456341 569798177 /nfs/dbraw/zinc/79/81/77/569798177.db2.gz FDXUDRFLZJYQHJ-LJQANCHMSA-N -1 0 468.897 2.981 50 0 JFAARM COc1ccccc1[C@@H]1CC(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)=NN1C(C)=O ZINC000101456811 569798366 /nfs/dbraw/zinc/79/83/66/569798366.db2.gz QWWMWVWVDFTKCF-KRWDZBQOSA-N -1 0 454.870 2.591 50 0 JFAARM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4cccc(Cl)c4)c3=O)=NN2C(C)=O)c(OC)c1 ZINC000101456433 569798369 /nfs/dbraw/zinc/79/83/69/569798369.db2.gz BKSGTZSUBMWEON-GOSISDBHSA-N -1 0 484.896 2.600 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@@H]1c1cc(OC)ccc1OC ZINC000101765565 569804435 /nfs/dbraw/zinc/80/44/35/569804435.db2.gz IMRBISYMWGAFTD-GOSISDBHSA-N -1 0 498.923 2.990 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccccc3C)c2=O)C[C@H]1c1ccc(OC)cc1OC ZINC000101765412 569804513 /nfs/dbraw/zinc/80/45/13/569804513.db2.gz CMMDGYHYESBXSD-IBGZPJMESA-N -1 0 478.505 2.645 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@@H]1c1ccc(O)cc1 ZINC000101765692 569804736 /nfs/dbraw/zinc/80/47/36/569804736.db2.gz NDYQABCWSLCPKD-QGZVFWFLSA-N -1 0 454.870 2.678 50 0 JFAARM COc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2 ZINC000102290248 569812193 /nfs/dbraw/zinc/81/21/93/569812193.db2.gz RSYZEOAXSYPDNB-QZTJIDSGSA-N -1 0 486.546 2.942 50 0 JFAARM C[C@@H](CNC(=O)Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1)N1C[C@@H](C)O[C@H](C)C1 ZINC000040087317 569815831 /nfs/dbraw/zinc/81/58/31/569815831.db2.gz DMUVQGACGFQXQK-GVDBMIGSSA-N -1 0 451.614 2.705 50 0 JFAARM Cn1c2ccccc2c([C@@H](C(=O)[O-])[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C(=O)[O-] ZINC000040266775 569823269 /nfs/dbraw/zinc/82/32/69/569823269.db2.gz KVMZGGQBTFKCTP-QFIPXVFZSA-N -1 0 451.479 2.549 50 0 JFAARM COc1ccc(OC)c([C@H]2c3nc[nH]c3CCN2C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c1 ZINC000040310258 569823870 /nfs/dbraw/zinc/82/38/70/569823870.db2.gz GFOMKWSOKCPWQB-UGKGYDQZSA-N -1 0 450.495 2.780 50 0 biogenic JFAARM COC(=O)C[C@H](c1cc2ccccc2n(CC(C)C)c1=O)c1c(O)cc(C)n(CC(=O)[O-])c1=O ZINC000217885057 569882013 /nfs/dbraw/zinc/88/20/13/569882013.db2.gz OKAOYZHQBDGBOH-QGZVFWFLSA-N -1 0 468.506 2.613 50 0 biogenic JFAARM CCCCCN1C(=O)NC(=O)[C@@]2(Cc3c(=O)n4cccc(C)c4nc3N3CCCCC[C@H]32)C1=O ZINC000229888472 570041722 /nfs/dbraw/zinc/04/17/22/570041722.db2.gz DXTQZHYOQPSRLT-BVZFJXPGSA-N -1 0 465.554 2.563 50 0 JFAARM Cc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[n-]c1=O ZINC000238899631 570047302 /nfs/dbraw/zinc/04/73/02/570047302.db2.gz GWMZKXRYVUGEPF-DDRRAVBJSA-N -1 0 571.542 2.858 50 0 JFAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(F)cc3)[C@@H]2C1=O ZINC000238923869 570047920 /nfs/dbraw/zinc/04/79/20/570047920.db2.gz PTVVBLNROMZEGB-GDFRKDOYSA-N -1 0 488.562 2.914 50 0 JFAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(F)cc3)[C@@H]2C1=O ZINC000239425923 570051951 /nfs/dbraw/zinc/05/19/51/570051951.db2.gz VLUVYYMYVJLQQD-HGGRJVBOSA-N -1 0 474.535 2.522 50 0 JFAARM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)[O-])CC1 ZINC000252694787 570094953 /nfs/dbraw/zinc/09/49/53/570094953.db2.gz PYWOGPFZMJSBBH-QQXKLLMISA-N -1 0 467.607 2.924 50 0 biogenic JFAARM COc1cc([C@H](CC(=O)NCCc2ccc(O)cc2)c2c([O-])cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253471307 570099334 /nfs/dbraw/zinc/09/93/34/570099334.db2.gz PIAQLMWRGQGQGJ-KRWDZBQOSA-N -1 0 497.500 2.986 50 0 JFAARM COc1ccc([C@@H](CC(=O)NCCc2ccccn2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263588416 570172410 /nfs/dbraw/zinc/17/24/10/570172410.db2.gz UALUAUBCYLTBRU-GOSISDBHSA-N -1 0 468.506 2.956 50 0 JFAARM COc1ccc([C@@H](CC(=O)NCCc2ccncc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263588628 570172523 /nfs/dbraw/zinc/17/25/23/570172523.db2.gz WIQUARHIMVHLFB-GOSISDBHSA-N -1 0 468.506 2.956 50 0 JFAARM CCc1nnc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H]4CC(Cl)=CC[C@@H]4C3=O)cc2)s1 ZINC000001129494 194038305 /nfs/dbraw/zinc/03/83/05/194038305.db2.gz GOYXOHNHXVFKCM-UONOGXRCSA-N -1 0 452.945 2.923 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)nc(OC)n1 ZINC000001770474 194136498 /nfs/dbraw/zinc/13/64/98/194136498.db2.gz RZSWTAVGIOOIRW-UHFFFAOYSA-N -1 0 482.474 2.653 50 0 JFAARM O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000001748771 194133706 /nfs/dbraw/zinc/13/37/06/194133706.db2.gz GDCXNNQBPRYMJA-UHFFFAOYSA-N -1 0 456.505 2.569 50 0 JFAARM CC[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@@H]12)c1ccccc1 ZINC000002786697 194165433 /nfs/dbraw/zinc/16/54/33/194165433.db2.gz KUFARVJVCDJSND-KHYOSLBOSA-N -1 0 490.632 2.871 50 0 JFAARM Cc1cc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)cc2)no1 ZINC000003315625 194278522 /nfs/dbraw/zinc/27/85/22/194278522.db2.gz OMWSPKIUTXZXHR-XOBRGWDASA-N -1 0 467.569 2.921 50 0 JFAARM O=C(c1c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)sc2c1CCCC2)N1CCOCC1 ZINC000003443689 194326075 /nfs/dbraw/zinc/32/60/75/194326075.db2.gz PNRZUATYNRUWOG-UHFFFAOYSA-N -1 0 464.565 2.671 50 0 JFAARM CCOc1ccc(CCNS(=O)(=O)c2ccc3ncc(C(=O)[O-])c(O)c3c2)cc1OCC ZINC000009597678 194796688 /nfs/dbraw/zinc/79/66/88/194796688.db2.gz RIGQNUTWFGAART-UHFFFAOYSA-N -1 0 460.508 2.545 50 0 JFAARM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(N2CCCS2(=O)=O)cc1 ZINC000012604642 195049419 /nfs/dbraw/zinc/04/94/19/195049419.db2.gz MRZRVVHRDSNBNV-UHFFFAOYSA-N -1 0 461.359 2.798 50 0 JFAARM CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)nnc1C1CC1 ZINC000012630640 195062693 /nfs/dbraw/zinc/06/26/93/195062693.db2.gz VECIZRRFKRHBMZ-ZDUSSCGKSA-N -1 0 473.584 2.886 50 0 JFAARM CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)nnc1C1CC1 ZINC000012630644 195062699 /nfs/dbraw/zinc/06/26/99/195062699.db2.gz VECIZRRFKRHBMZ-CYBMUJFWSA-N -1 0 473.584 2.886 50 0 JFAARM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000012866061 195161485 /nfs/dbraw/zinc/16/14/85/195161485.db2.gz YOZVYYDLDDYBLR-QMMLZNLJSA-N -1 0 489.613 2.977 50 0 biogenic JFAARM CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2-c1ccc(OC)cc1)C(=O)[O-] ZINC000012872157 195164080 /nfs/dbraw/zinc/16/40/80/195164080.db2.gz LQKWEGDBQPZZOO-MQNRADLISA-N -1 0 496.516 2.579 50 0 biogenic JFAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000012878351 195167299 /nfs/dbraw/zinc/16/72/99/195167299.db2.gz WQEIPNVUCRYBFD-WVFSVQOHSA-N -1 0 462.506 2.570 50 0 biogenic JFAARM C[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000012882147 195169114 /nfs/dbraw/zinc/16/91/14/195169114.db2.gz APFSPCUHSRKGGQ-MJGOQNOKSA-N -1 0 473.570 2.536 50 0 biogenic JFAARM CC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000012888056 195171445 /nfs/dbraw/zinc/17/14/45/195171445.db2.gz KIARNTANADSBPW-HKUYNNGSSA-N -1 0 475.586 2.685 50 0 biogenic JFAARM CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000012888325 195171536 /nfs/dbraw/zinc/17/15/36/195171536.db2.gz WQEIPNVUCRYBFD-DLPLYFIVSA-N -1 0 462.506 2.570 50 0 biogenic JFAARM O=C([O-])[C@H](c1c[nH]c2ccc(Cl)cc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000020726514 195207943 /nfs/dbraw/zinc/20/79/43/195207943.db2.gz ADNACQYCWFLJAP-SFTDATJTSA-N -1 0 455.898 2.931 50 0 JFAARM COc1cc([C@H]2N[C@@H](C(=O)[O-])Cc3[nH]cnc32)cc(Br)c1OCc1ccccn1 ZINC000021146885 195281389 /nfs/dbraw/zinc/28/13/89/195281389.db2.gz NTPRRGGLUNZPLV-NVXWUHKLSA-N -1 0 459.300 2.843 50 0 JFAARM CC(C)(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C(C)(C)C)ccc3n2)CC1 ZINC000033260770 518729176 /nfs/dbraw/zinc/72/91/76/518729176.db2.gz LGHZTKHIMKXTCP-UHFFFAOYSA-N -1 0 469.586 2.954 50 0 JFAARM CCCCC(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260688 519915075 /nfs/dbraw/zinc/91/50/75/519915075.db2.gz MYHWFGQQOUTUCN-UHFFFAOYSA-N -1 0 467.570 2.806 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccc(C)c2)CC1 ZINC000033253266 520618197 /nfs/dbraw/zinc/61/81/97/520618197.db2.gz OOBBGAFVPIHFTJ-UHFFFAOYSA-N -1 0 488.610 2.532 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3C)cc2C(=O)[O-])CC1 ZINC000033253165 520619123 /nfs/dbraw/zinc/61/91/23/520619123.db2.gz OLQKWLUEDPZLMW-UHFFFAOYSA-N -1 0 488.610 2.532 50 0 JFAARM COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3C(=O)[O-])c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000022750491 522875662 /nfs/dbraw/zinc/87/56/62/522875662.db2.gz KLEHPKSMCHNYPF-VLOXRPPESA-N -1 0 492.553 2.894 50 0 JFAARM C[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)N1C(=O)c2ccccc2C1=O ZINC000004149985 524260103 /nfs/dbraw/zinc/26/01/03/524260103.db2.gz JCTDAGZZJXJRLD-LBPRGKRZSA-N -1 0 456.505 2.567 50 0 JFAARM COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(F)c(Cl)c1 ZINC000013730833 524397990 /nfs/dbraw/zinc/39/79/90/524397990.db2.gz VRYAXWLIPINAJX-SNVBAGLBSA-N -1 0 462.908 2.601 50 0 JFAARM COc1ccc(NC(=O)CCC(=O)N2CCOCC2)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000033028743 524476579 /nfs/dbraw/zinc/47/65/79/524476579.db2.gz GFVSLNKOBJDVSO-UHFFFAOYSA-N -1 0 481.958 2.727 50 0 JFAARM Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)(C)C)CC2)cc1 ZINC000033253304 525595035 /nfs/dbraw/zinc/59/50/35/525595035.db2.gz PKNBDZBKPBVXPO-UHFFFAOYSA-N -1 0 488.610 2.531 50 0 JFAARM Cc1c(NC(=O)c2ccc3c(c2)C(=O)N(N2C(=O)c4ccccc4C2=O)C3=O)cccc1C(=O)[O-] ZINC000013955051 525862917 /nfs/dbraw/zinc/86/29/17/525862917.db2.gz WPXGIJQZTOKULJ-UHFFFAOYSA-N -1 0 469.409 2.753 50 0 JFAARM COc1cccc(CNC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[n-]2)c1 ZINC000008609601 525974873 /nfs/dbraw/zinc/97/48/73/525974873.db2.gz JLMLLXMVJNCNDV-UHFFFAOYSA-N -1 0 493.994 2.982 50 0 JFAARM Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)[O-])ccc12 ZINC000002105668 526148649 /nfs/dbraw/zinc/14/86/49/526148649.db2.gz BVNXKOZQNDTLCK-IBGZPJMESA-N -1 0 453.447 2.573 50 0 biogenic JFAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCC3)CC2)nc2ccc(NC(=O)c3ccccc3)cc21 ZINC000033260816 526349269 /nfs/dbraw/zinc/34/92/69/526349269.db2.gz OHSJGGSAWVJFGO-UHFFFAOYSA-N -1 0 487.560 2.930 50 0 JFAARM O=C([O-])c1cc(NC(=O)CCN2C(=O)c3ccccc3C2=O)ccc1I ZINC000013957564 526350315 /nfs/dbraw/zinc/35/03/15/526350315.db2.gz OPCFDWKKBJZXAP-UHFFFAOYSA-N -1 0 464.215 2.614 50 0 JFAARM Cc1n[nH]c(C)c1S(=O)(=O)[N-]c1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(F)(F)F ZINC000016051128 526504891 /nfs/dbraw/zinc/50/48/91/526504891.db2.gz SEULDRXNIRLACR-UHFFFAOYSA-N -1 0 496.533 2.943 50 0 JFAARM O=C([O-])CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br ZINC000002276706 527589847 /nfs/dbraw/zinc/58/98/47/527589847.db2.gz OVEOILRWGLHNHI-OQLLNIDSSA-N -1 0 461.268 2.540 50 0 JFAARM O=C([O-])CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 ZINC000004173609 527607512 /nfs/dbraw/zinc/60/75/12/527607512.db2.gz PLZFXMBGFOLMTF-MVYVIFSASA-N -1 0 491.135 2.976 50 0 JFAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(Cc3ccncc3)CC2)c2ccc(Br)cc21 ZINC000036366798 527641917 /nfs/dbraw/zinc/64/19/17/527641917.db2.gz BYSKGKUCABBOLZ-OAQYLSRUSA-N -1 0 487.354 2.827 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3c(F)cccc3F)cc2)nc(OC)n1 ZINC000000945086 553878954 /nfs/dbraw/zinc/87/89/54/553878954.db2.gz HLLZTZOHYOAJAE-UHFFFAOYSA-N -1 0 450.423 2.825 50 0 JFAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)coc3cc2oc1=O)C(=O)[O-] ZINC000002134871 554061826 /nfs/dbraw/zinc/06/18/26/554061826.db2.gz OBLHLIOOHYDCRI-IPQOISQHSA-N -1 0 456.495 2.820 50 0 biogenic JFAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)[O-])cc3)c(=O)n2[C@@H]1c1cccs1 ZINC000002185504 554082684 /nfs/dbraw/zinc/08/26/84/554082684.db2.gz HUCCSZUDZVGQKO-MUMAZLPKSA-N -1 0 454.529 2.558 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccccc3)cc2)nc(OC)n1 ZINC000002461983 554223536 /nfs/dbraw/zinc/22/35/36/554223536.db2.gz YFXDGHVHSRHSQL-MDWZMJQESA-N -1 0 499.574 2.821 50 0 JFAARM O=C([O-])CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 ZINC000002591618 554239073 /nfs/dbraw/zinc/23/90/73/554239073.db2.gz HTYYOOHBTVRZKK-OQLLNIDSSA-N -1 0 461.268 2.540 50 0 JFAARM CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000002652369 554268162 /nfs/dbraw/zinc/26/81/62/554268162.db2.gz WUVJFPNMPWJZPP-UHFFFAOYSA-N -1 0 467.931 2.922 50 0 JFAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc(C)c3)[n-]c2=O)cc1OC ZINC000002712599 554297996 /nfs/dbraw/zinc/29/79/96/554297996.db2.gz RFKYHDYNIOLCET-UHFFFAOYSA-N -1 0 469.523 2.661 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccc(Cl)cc4)[C@H]3SC2)s1 ZINC000002805406 554355758 /nfs/dbraw/zinc/35/57/58/554355758.db2.gz FHUYBQNSNOZWNF-MLGOLLRUSA-N -1 0 482.996 2.644 50 0 JFAARM O=C(NCCN1CCOCC1)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000003051885 554424468 /nfs/dbraw/zinc/42/44/68/554424468.db2.gz TUIFEJDDXZHZAF-UHFFFAOYSA-N -1 0 458.971 2.823 50 0 JFAARM CC(=O)c1c([O-])c([NH2+]Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c(C)oc1=O ZINC000005345242 554488612 /nfs/dbraw/zinc/48/86/12/554488612.db2.gz VPXIMOYYLKUBLY-UHFFFAOYSA-N -1 0 459.484 2.503 50 0 JFAARM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C1=O ZINC000008400720 554575902 /nfs/dbraw/zinc/57/59/02/554575902.db2.gz KNMFSOCFXTYMBG-MRACZJACSA-N -1 0 458.286 2.900 50 0 JFAARM COc1cc(-n2c(=O)[nH]c([O-])c([C@H]3c4[nH]c5ccccc5c4CCN3C)c2=O)cc(OC)c1OC ZINC000009087078 554889227 /nfs/dbraw/zinc/88/92/27/554889227.db2.gz ANXMXERLDRHIIE-NRFANRHFSA-N -1 0 478.505 2.728 50 0 biogenic JFAARM O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000009112984 554900150 /nfs/dbraw/zinc/90/01/50/554900150.db2.gz NDKHFBRRLATQGE-UHFFFAOYSA-N -1 0 477.568 2.527 50 0 JFAARM O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000009125384 554917795 /nfs/dbraw/zinc/91/77/95/554917795.db2.gz XWLAXNVTUVJUNV-UHFFFAOYSA-N -1 0 455.521 2.752 50 0 JFAARM O=C([O-])[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)c1ccccc1 ZINC000009128769 554926214 /nfs/dbraw/zinc/92/62/14/554926214.db2.gz XAPJZJRHUGCTDD-DHIUTWEWSA-N -1 0 482.496 2.897 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCCC2)cc1C(=O)N1CCOCC1 ZINC000009191373 554963658 /nfs/dbraw/zinc/96/36/58/554963658.db2.gz LHPAQVVGSQWXPK-UHFFFAOYSA-N -1 0 487.578 2.595 50 0 JFAARM Cc1cc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)no1 ZINC000009203053 554973292 /nfs/dbraw/zinc/97/32/92/554973292.db2.gz UHOLLZNWKYFMGZ-UHFFFAOYSA-N -1 0 465.509 2.746 50 0 JFAARM O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000009203352 554973765 /nfs/dbraw/zinc/97/37/65/554973765.db2.gz LHKRVFGBMJYWHQ-UHFFFAOYSA-N -1 0 451.508 2.585 50 0 JFAARM Cc1cc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)no1 ZINC000009220035 554989118 /nfs/dbraw/zinc/98/91/18/554989118.db2.gz VRVSBUHCWVSDPO-UHFFFAOYSA-N -1 0 476.536 2.711 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC ZINC000009228196 555001877 /nfs/dbraw/zinc/00/18/77/555001877.db2.gz CMGCBOJKFRUUJH-UHFFFAOYSA-N -1 0 453.476 2.696 50 0 JFAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000009285202 555059391 /nfs/dbraw/zinc/05/93/91/555059391.db2.gz JCHLMGVZNSAYAL-UHFFFAOYSA-N -1 0 490.545 2.966 50 0 JFAARM O=C([O-])C1CCC(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)n2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000009329896 555100586 /nfs/dbraw/zinc/10/05/86/555100586.db2.gz ZIMQAIQBTNFMDR-OCJFHSIUSA-N -1 0 488.544 2.962 50 0 biogenic JFAARM Cc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)CC1=O ZINC000009356474 555121597 /nfs/dbraw/zinc/12/15/97/555121597.db2.gz CVIQOJSURDNBFC-INIZCTEOSA-N -1 0 451.508 2.577 50 0 JFAARM COc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009367436 555129467 /nfs/dbraw/zinc/12/94/67/555129467.db2.gz COIZPAFTTBEOQC-UHFFFAOYSA-N -1 0 487.509 2.769 50 0 JFAARM O=c1c(C(c2cccc(Cl)c2Cl)c2c(O)nc3n(c2=O)CCS3)c([O-])nc2n1CCS2 ZINC000009446880 555220086 /nfs/dbraw/zinc/22/00/86/555220086.db2.gz KPGJQJLZCAEHQK-UHFFFAOYSA-N -1 0 497.385 2.910 50 0 JFAARM COc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N-]S(=O)(=O)c1ccc2c(c1)CC(=O)N2 ZINC000009468250 555247475 /nfs/dbraw/zinc/24/74/75/555247475.db2.gz BNOFLJSAKWNHLB-UHFFFAOYSA-N -1 0 479.580 2.555 50 0 JFAARM COc1ccccc1S(=O)(=O)[N-]c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 ZINC000009490886 555267052 /nfs/dbraw/zinc/26/70/52/555267052.db2.gz FTEFYJSVNNMPOI-UHFFFAOYSA-N -1 0 495.623 2.507 50 0 JFAARM COc1ccc(S(=O)(=O)N(C)C)cc1[N-]S(=O)(=O)c1c(F)cc(F)cc1Br ZINC000009490971 555267267 /nfs/dbraw/zinc/26/72/67/555267267.db2.gz DHTFWQRTBPKKDP-UHFFFAOYSA-N -1 0 485.328 2.787 50 0 JFAARM Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000009537125 555330577 /nfs/dbraw/zinc/33/05/77/555330577.db2.gz DGYBJZYLSRUYRQ-OAQYLSRUSA-N -1 0 455.536 2.687 50 0 JFAARM COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)NCCCCCC(=O)[O-])cc1 ZINC000013464806 555401558 /nfs/dbraw/zinc/40/15/58/555401558.db2.gz WPEUQXGNCCKUOX-UYRXBGFRSA-N -1 0 454.479 2.956 50 0 JFAARM 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COc1cccc([C@@H](c2sc3nc(C)nn3c2[O-])N2CCN(C(=O)c3ccco3)CC2)c1 ZINC000023157935 556026202 /nfs/dbraw/zinc/02/62/02/556026202.db2.gz SZSHZEAYBDBMKG-SFHVURJKSA-N -1 0 453.524 2.954 50 0 JFAARM O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccco1 ZINC000012548585 556026912 /nfs/dbraw/zinc/02/69/12/556026912.db2.gz UVKVZINKMKAHKJ-FQEVSTJZSA-N -1 0 491.529 2.850 50 0 JFAARM O=C(NCc1ccc2c(c1)OCO2)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CC(=O)N2 ZINC000012548700 556027645 /nfs/dbraw/zinc/02/76/45/556027645.db2.gz HYDYPXXWPONWPV-UHFFFAOYSA-N -1 0 465.487 2.641 50 0 JFAARM CCCn1nc(C(=O)Nc2ccc(OC)c([N-]S(=O)(=O)c3ccc(F)cc3)c2)ccc1=O ZINC000023722949 556085791 /nfs/dbraw/zinc/08/57/91/556085791.db2.gz GJXIWDGZZDPXPB-UHFFFAOYSA-N -1 0 460.487 2.854 50 0 JFAARM COC(=O)c1cc(OC)c(OC(F)F)cc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O ZINC000025370698 556210472 /nfs/dbraw/zinc/21/04/72/556210472.db2.gz WYMUYASBMQTTNS-UHFFFAOYSA-N -1 0 470.450 2.793 50 0 JFAARM NC(=O)c1nc(-c2cc(Br)ccc2[O-])nc2c1[nH]c(=O)n2-c1cccc(Cl)c1 ZINC000017150047 556227678 /nfs/dbraw/zinc/22/76/78/556227678.db2.gz VDHGSBCDUWZEAM-UHFFFAOYSA-N -1 0 460.675 2.996 50 0 JFAARM O=C([O-])c1ccc2c(c1)nc(SCC(=O)NCC(F)(F)F)n(Cc1ccccc1)c2=O ZINC000013044872 556249780 /nfs/dbraw/zinc/24/97/80/556249780.db2.gz ILFQICLRTROUGN-UHFFFAOYSA-N -1 0 451.426 2.914 50 0 JFAARM O=C(CCn1c(=O)c2ccccc2[n-]c1=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O ZINC000017360610 556259838 /nfs/dbraw/zinc/25/98/38/556259838.db2.gz GJMPXYBOSILPLK-UHFFFAOYSA-N -1 0 474.564 2.578 50 0 JFAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)NCC(C)(C)N2CCOCC2)c1 ZINC000017854322 556269121 /nfs/dbraw/zinc/26/91/21/556269121.db2.gz DWJWLUDONBGVJT-UHFFFAOYSA-N -1 0 482.002 2.990 50 0 JFAARM COc1ccccc1C(=O)[N-]C(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 ZINC000013108802 556306642 /nfs/dbraw/zinc/30/66/42/556306642.db2.gz SJUGSZCPEMDXAA-OAQYLSRUSA-N -1 0 460.486 2.536 50 0 JFAARM 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O=C(Nc1cc(-c2n[nH]c(=O)[n-]2)cc(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000069535048 569693273 /nfs/dbraw/zinc/69/32/73/569693273.db2.gz QOAIFJFNTBOVOO-UHFFFAOYSA-N -1 0 481.456 2.821 50 0 JFAARM CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191508 569699829 /nfs/dbraw/zinc/69/98/29/569699829.db2.gz GIAMUMRQLZQVEJ-UHFFFAOYSA-N -1 0 471.514 2.839 50 0 JFAARM C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C ZINC000080852657 569707851 /nfs/dbraw/zinc/70/78/51/569707851.db2.gz RFDAIACWWDREDC-MPJRHYTBSA-N -1 0 465.631 2.565 50 0 JFAARM COc1cccc2c1ccn2CCNC(=O)CCC(=O)Nc1nc(C(=O)[O-])c(CC(C)C)s1 ZINC000095479223 569724522 /nfs/dbraw/zinc/72/45/22/569724522.db2.gz LZLLGXDAZLKHHQ-UHFFFAOYSA-N -1 0 472.567 3.538 50 0 JFAARM COc1ccc(/C=C(/NC(=O)c2ccc(OC)cc2)C(=O)N[C@H](CCSC)C(=O)[O-])cc1 ZINC000096562605 569741240 /nfs/dbraw/zinc/74/12/40/569741240.db2.gz BGLRPLRHEHOFDU-YFQSIASUSA-N -1 0 458.536 2.797 50 0 JFAARM O=C([O-])CCn1cc([C@@H](C(=O)[O-])[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(F)cc21 ZINC000036354944 569771804 /nfs/dbraw/zinc/77/18/04/569771804.db2.gz HEIPHFZROJLNAD-DEOSSOPVSA-N -1 0 483.496 2.927 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1ccccc1 ZINC000101109411 569783115 /nfs/dbraw/zinc/78/31/15/569783115.db2.gz VKYGBRBUGZDWPM-HZPDHXFCSA-N -1 0 453.256 2.993 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(C)cc4Cl)c=3c2=O)cc1OC ZINC000101169948 569785903 /nfs/dbraw/zinc/78/59/03/569785903.db2.gz PGRGHIWCSXPRGA-RBUKOAKNSA-N -1 0 457.874 2.598 50 0 JFAARM CCOC(=O)c1cccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(Cl)c4)c(=O)c2=3)c1 ZINC000101389941 569795989 /nfs/dbraw/zinc/79/59/89/569795989.db2.gz DIHWXQAAOGKZQT-MSOLQXFVSA-N -1 0 473.848 2.588 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(C(C)C)cc4)c=3c2=O)cc1OC ZINC000101390130 569796002 /nfs/dbraw/zinc/79/60/02/569796002.db2.gz XXWLABCJAMGDNC-SFTDATJTSA-N -1 0 451.483 2.759 50 0 JFAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(OC)c(Cl)c4)c=3c2=O)cc1 ZINC000101416970 569797405 /nfs/dbraw/zinc/79/74/05/569797405.db2.gz NVVVWSMHQKPFLP-RBUKOAKNSA-N -1 0 457.874 2.679 50 0 JFAARM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4cccc(Cl)c4)c3=O)=NN2C(C)=O)cc1 ZINC000101456291 569798095 /nfs/dbraw/zinc/79/80/95/569798095.db2.gz KHQQHCBIFMMBDE-SFHVURJKSA-N -1 0 454.870 2.591 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C)cc5)c(=O)c3=4)n2)cc1OC ZINC000038487664 569802152 /nfs/dbraw/zinc/80/21/52/569802152.db2.gz FDXDGYRLLFLSJC-WOJBJXKFSA-N -1 0 462.466 2.946 50 0 JFAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@@H]1c1ccc(OC)cc1OC ZINC000101764974 569803812 /nfs/dbraw/zinc/80/38/12/569803812.db2.gz OCHSWCVAJMMAKU-GOSISDBHSA-N -1 0 470.526 2.852 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)C[C@H]1c1cc(OC)ccc1OC ZINC000101765286 569804251 /nfs/dbraw/zinc/80/42/51/569804251.db2.gz CTGWWEJDAWDKQX-SFHVURJKSA-N -1 0 498.923 2.990 50 0 JFAARM COc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2 ZINC000102290242 569812220 /nfs/dbraw/zinc/81/22/20/569812220.db2.gz RSYZEOAXSYPDNB-HDICACEKSA-N -1 0 486.546 2.942 50 0 JFAARM C[C@@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C(=O)c1c([O-])n(C)c(=O)n(C)c1=O ZINC000102386440 569812822 /nfs/dbraw/zinc/81/28/22/569812822.db2.gz VEYHPZKFEAXDJC-LLVKDONJSA-N -1 0 484.559 2.509 50 0 JFAARM C[C@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C(=O)c1c([O-])n(C)c(=O)n(C)c1=O ZINC000102386438 569812832 /nfs/dbraw/zinc/81/28/32/569812832.db2.gz VEYHPZKFEAXDJC-NSHDSACASA-N -1 0 484.559 2.509 50 0 JFAARM Cc1cc(C(=O)CSc2nc(=O)cc([O-])n2C2CCCC2)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000102689824 569815891 /nfs/dbraw/zinc/81/58/91/569815891.db2.gz JWJJVDJLAQKGRV-INIZCTEOSA-N -1 0 465.597 2.817 50 0 JFAARM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]c1ccc(NC(=O)c2cnoc2C)cc1C(F)(F)F ZINC000040155186 569820680 /nfs/dbraw/zinc/82/06/80/569820680.db2.gz AXPRYCMZWLHVTP-UHFFFAOYSA-N -1 0 487.416 2.955 50 0 JFAARM Cn1c2ccccc2c([C@H](C(=O)[O-])[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C(=O)[O-] ZINC000040266776 569823215 /nfs/dbraw/zinc/82/32/15/569823215.db2.gz KVMZGGQBTFKCTP-JOCHJYFZSA-N -1 0 451.479 2.549 50 0 JFAARM CC[C@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2c3occ(C)c3c(C)cc2oc1=O)C(=O)[O-] ZINC000208175176 569874866 /nfs/dbraw/zinc/87/48/66/569874866.db2.gz ZTUUBFYOBDOHPM-WIUDPPPLSA-N -1 0 456.495 2.739 50 0 JFAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(Br)cc3)[C@@H]2C1=O ZINC000238881840 570047149 /nfs/dbraw/zinc/04/71/49/570047149.db2.gz BKXAIHBEWJHDDZ-FRFIBFDMSA-N -1 0 521.414 2.757 50 0 JFAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000238899356 570047264 /nfs/dbraw/zinc/04/72/64/570047264.db2.gz FXXPMNMDMFDBKP-CQXVLEBTSA-N -1 0 476.963 2.648 50 0 JFAARM O=C([O-])CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3cccnc3)[C@@H]2C1=O ZINC000239425972 570052017 /nfs/dbraw/zinc/05/20/17/570052017.db2.gz VODJFQRTEAQHSN-YZHHPADISA-N -1 0 499.614 2.950 50 0 JFAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H]3SC2=NC(=O)SC2[C@@H]1c1ccc(N(C)C)cc1 ZINC000251530076 570079449 /nfs/dbraw/zinc/07/94/49/570079449.db2.gz FBHZBLHSTRRTPG-DGIGMWLHSA-N -1 0 499.614 2.861 50 0 JFAARM C[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000252693184 570094562 /nfs/dbraw/zinc/09/45/62/570094562.db2.gz BOIIRNNNRSYYRO-AFYVEPGGSA-N -1 0 475.586 2.634 50 0 biogenic JFAARM Cc1ccc(C(=O)OC[C@@H]2O[C@H](N3CN(C)C(=O)[N-]C3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000257356703 570153579 /nfs/dbraw/zinc/15/35/79/570153579.db2.gz JTNALILFYYPTFU-HKBOAZHASA-N -1 0 481.505 2.835 50 0 JFAARM CNC(=O)c1cc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)ccc1[N-]S(C)(=O)=O ZINC000263640050 570173963 /nfs/dbraw/zinc/17/39/63/570173963.db2.gz UYIYPPRCQWZJDA-UHFFFAOYSA-N -1 0 491.923 2.812 50 0 JFAARM COc1cc(C(=O)[O-])cc(I)c1OCC(=O)NCCc1ccccc1 ZINC000001123524 194035161 /nfs/dbraw/zinc/03/51/61/194035161.db2.gz KUZJOYBDOYQFEO-UHFFFAOYSA-N -1 0 455.248 2.736 50 0 JFAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 ZINC000001130889 194039020 /nfs/dbraw/zinc/03/90/20/194039020.db2.gz QAZUFQBXCYYCTN-CQSZACIVSA-N -1 0 479.518 2.517 50 0 JFAARM COc1cc(CNC(C)=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)cc(OC)c1OC ZINC000001407442 194116045 /nfs/dbraw/zinc/11/60/45/194116045.db2.gz HEOTWQKCLVJXSW-HMMYKYKNSA-N -1 0 453.495 2.976 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)=O)cc3)cc2)nc(OC)n1 ZINC000002478470 194161455 /nfs/dbraw/zinc/16/14/55/194161455.db2.gz STLJCPPBYXVSOO-UHFFFAOYSA-N -1 0 456.480 2.750 50 0 JFAARM O=C(c1ccc(Cn2c(=O)c3cc(Br)ccc3[n-]c2=S)cc1)N1CCOCC1 ZINC000002973629 194189864 /nfs/dbraw/zinc/18/98/64/194189864.db2.gz JGNCPLLVFWNWRH-UHFFFAOYSA-N -1 0 460.353 2.968 50 0 JFAARM CCCCCOc1ccc(-c2nc3s/c(=C4/c5ccccc5N(CC(=O)[O-])C4=O)c(=O)n3n2)cc1 ZINC000003649521 194349219 /nfs/dbraw/zinc/34/92/19/194349219.db2.gz NRZCDCAXCQAFFS-MRCUWXFGSA-N -1 0 490.541 2.736 50 0 JFAARM O=C([O-])c1ccc(Cl)c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3nsnc32)c1 ZINC000003960333 194367685 /nfs/dbraw/zinc/36/76/85/194367685.db2.gz UKXZWUIJEWPCOB-CQSZACIVSA-N -1 0 466.928 2.835 50 0 JFAARM COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)CCCC(=O)[O-])cc1 ZINC000009673767 194879758 /nfs/dbraw/zinc/87/97/58/194879758.db2.gz RSXGJFIXSZGZRC-FQEVSTJZSA-N -1 0 459.524 2.999 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2c3ccccc3oc2C(=O)N2CCOCC2)cc1NC(C)=O ZINC000009881847 195009701 /nfs/dbraw/zinc/00/97/01/195009701.db2.gz CNJURQASFKEKOX-UHFFFAOYSA-N -1 0 473.507 2.673 50 0 JFAARM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(C)C)C(=O)[O-] ZINC000012889473 195172121 /nfs/dbraw/zinc/17/21/21/195172121.db2.gz BTHDWAPPKSVHBY-VDVULAQNSA-N -1 0 475.611 2.791 50 0 biogenic JFAARM O=C([O-])[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000020676939 195201889 /nfs/dbraw/zinc/20/18/89/195201889.db2.gz STQXPOUYAJYTCB-NTKDMRAZSA-N -1 0 483.590 2.677 50 0 JFAARM CCS(=O)(=O)c1ccc([O-])c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)c1 ZINC000021399616 195300969 /nfs/dbraw/zinc/30/09/69/195300969.db2.gz BVPNPMPRZRUYOI-UHFFFAOYSA-N -1 0 452.479 2.955 50 0 JFAARM COc1cc([C@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4ccccc4F)c32)ccc1OCC(N)=O ZINC000061719099 195416664 /nfs/dbraw/zinc/41/66/64/195416664.db2.gz QWZLCBSELBMGCA-CYBMUJFWSA-N -1 0 453.426 2.661 50 0 JFAARM CC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)cc1 ZINC000096319188 130064202 /nfs/dbraw/zinc/06/42/02/130064202.db2.gz MAQFGFQPDWQXGN-UHFFFAOYSA-N -1 0 477.358 2.635 50 0 JFAARM CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000004302125 519388163 /nfs/dbraw/zinc/38/81/63/519388163.db2.gz SGDVVVVBUIMQNN-SFTDATJTSA-N -1 0 489.613 2.977 50 0 JFAARM CC(=O)Nc1ccc2nc(N3CCN(CC(=O)Nc4ccc(C)cc4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260785 519734729 /nfs/dbraw/zinc/73/47/29/519734729.db2.gz HNYVREKIYUCSTM-UHFFFAOYSA-N -1 0 461.522 2.961 50 0 JFAARM CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)Cc4cccs4)ccc3n2)CC1 ZINC000033260801 519876769 /nfs/dbraw/zinc/87/67/69/519876769.db2.gz WQLIRGXUNOKSOH-UHFFFAOYSA-N -1 0 495.605 2.824 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3F)cc2C(=O)[O-])CC1 ZINC000033078708 520617659 /nfs/dbraw/zinc/61/76/59/520617659.db2.gz ARCNKOZUQYXISK-UHFFFAOYSA-N -1 0 456.518 2.815 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033078707 520618789 /nfs/dbraw/zinc/61/87/89/520618789.db2.gz UPTBUUHSGKAFIB-UHFFFAOYSA-N -1 0 456.518 2.815 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1 ZINC000033078710 520618967 /nfs/dbraw/zinc/61/89/67/520618967.db2.gz VWILJQAPWHNXFW-UHFFFAOYSA-N -1 0 452.555 2.984 50 0 JFAARM CCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1C(=O)[O-] ZINC000033259915 521685116 /nfs/dbraw/zinc/68/51/16/521685116.db2.gz LDLNMWLJDZJLFV-UHFFFAOYSA-N -1 0 480.974 2.561 50 0 JFAARM COC(=O)c1cc(Br)ccc1S(=O)(=O)[N-]c1cccc(-n2nnnc2SC)c1 ZINC000012525958 521800395 /nfs/dbraw/zinc/80/03/95/521800395.db2.gz UFRLPUQUQWBDAF-UHFFFAOYSA-N -1 0 484.357 2.734 50 0 JFAARM COCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2C(=O)[O-])CC1 ZINC000033078776 523325090 /nfs/dbraw/zinc/32/50/90/523325090.db2.gz CTMLHOJXSGCDLY-UHFFFAOYSA-N -1 0 488.972 2.565 50 0 JFAARM COc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc2c(c1)OCO2 ZINC000033255781 524021278 /nfs/dbraw/zinc/02/12/78/524021278.db2.gz HKTAMHOFIVERNO-IRXDYDNUSA-N -1 0 472.519 2.900 50 0 JFAARM COc1ccccc1CNC(=O)c1cncc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000021748734 524486499 /nfs/dbraw/zinc/48/64/99/524486499.db2.gz UOVXQAUZSBFRQD-UHFFFAOYSA-N -1 0 455.492 2.592 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1F ZINC000003349495 524641824 /nfs/dbraw/zinc/64/18/24/524641824.db2.gz ZFARGNGKUNJVCQ-UHFFFAOYSA-N -1 0 487.509 2.826 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=S)NCCN2CCOCC2)ccc1Cl ZINC000016216591 524642342 /nfs/dbraw/zinc/64/23/42/524642342.db2.gz AWCHWTLPFBAVDD-UHFFFAOYSA-N -1 0 485.031 2.768 50 0 JFAARM COc1ccc([C@H](CNC(=O)CCn2c(=O)c3ccccc3[n-]c2=S)N2CCOCC2)cc1OC ZINC000022702963 525354611 /nfs/dbraw/zinc/35/46/11/525354611.db2.gz PGMQQVDGOFWCJV-FQEVSTJZSA-N -1 0 498.605 2.656 50 0 JFAARM Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])cc2oc1=O ZINC000002138465 525676861 /nfs/dbraw/zinc/67/68/61/525676861.db2.gz DLWHAYISQKAJTF-FQEVSTJZSA-N -1 0 450.447 2.788 50 0 biogenic JFAARM Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)NCC(=O)NCC(=O)[O-])c(C)c4cc32)cc1 ZINC000002130695 525778462 /nfs/dbraw/zinc/77/84/62/525778462.db2.gz UQTNAXGTKXAHTN-UHFFFAOYSA-N -1 0 462.458 2.683 50 0 biogenic JFAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCCCC3)CC2)ccc1NC(=O)COc1ccccc1 ZINC000045967822 526349286 /nfs/dbraw/zinc/34/92/86/526349286.db2.gz QTCYTQHGQGJQCG-UHFFFAOYSA-N -1 0 494.592 2.927 50 0 JFAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cc(-c2ccc3c(c2)OCCO3)on1 ZINC000011916074 527256892 /nfs/dbraw/zinc/25/68/92/527256892.db2.gz XECRZOHMSALUIP-UHFFFAOYSA-N -1 0 479.474 2.956 50 0 JFAARM NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(Br)ccc2Br)cc1 ZINC000016099588 527317775 /nfs/dbraw/zinc/31/77/75/527317775.db2.gz XIVMHLLAMQKOKJ-UHFFFAOYSA-N -1 0 470.164 2.660 50 0 JFAARM O=C([O-])CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br ZINC000008843260 527590151 /nfs/dbraw/zinc/59/01/51/527590151.db2.gz OVEOILRWGLHNHI-DHDCSXOGSA-N -1 0 461.268 2.540 50 0 JFAARM O=C([O-])[C@@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 ZINC000002134863 527647160 /nfs/dbraw/zinc/64/71/60/527647160.db2.gz OEYIEYBAPOFUKI-OAQYLSRUSA-N -1 0 462.458 2.660 50 0 biogenic JFAARM CC(C)CC(=O)Nc1ccc(Oc2cc(C(=O)[O-])nn2C)c(S(=O)(=O)NC(C)(C)C)c1 ZINC000095841229 535380957 /nfs/dbraw/zinc/38/09/57/535380957.db2.gz DYZJAWVEAJNYKA-UHFFFAOYSA-N -1 0 452.533 2.972 50 0 JFAARM CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)[N-]c2ccc(I)cc2)c1 ZINC000000624160 553712791 /nfs/dbraw/zinc/71/27/91/553712791.db2.gz ADRNPVHVFNQTMV-UHFFFAOYSA-N -1 0 485.307 2.774 50 0 JFAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4Cl)CC3)nc21 ZINC000000720913 553772471 /nfs/dbraw/zinc/77/24/71/553772471.db2.gz CRWGALNQNYPRRU-UHFFFAOYSA-N -1 0 472.958 2.682 50 0 JFAARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)c1C ZINC000000839205 553792928 /nfs/dbraw/zinc/79/29/28/553792928.db2.gz LZHKGFHJMUGEHS-UHFFFAOYSA-N -1 0 468.491 2.717 50 0 JFAARM COc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)c(OC)c1 ZINC000000846668 553796497 /nfs/dbraw/zinc/79/64/97/553796497.db2.gz ARJOETYZCVXCCV-UHFFFAOYSA-N -1 0 474.495 2.564 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)COc3cccc(C)c3)cc2)nc(OC)n1 ZINC000000888641 553826940 /nfs/dbraw/zinc/82/69/40/553826940.db2.gz ZCNCHUWWRUFHTG-UHFFFAOYSA-N -1 0 458.496 2.621 50 0 JFAARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cc2)c1C ZINC000000941894 553877559 /nfs/dbraw/zinc/87/75/59/553877559.db2.gz NRQRWYBHTKRSMK-AWEZNQCLSA-N -1 0 468.491 2.715 50 0 JFAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1 ZINC000000949248 553880171 /nfs/dbraw/zinc/88/01/71/553880171.db2.gz RUHKUSQLRISAEW-UHFFFAOYSA-N -1 0 452.448 2.645 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3cccs3)cc2)nn1 ZINC000002067121 554020560 /nfs/dbraw/zinc/02/05/60/554020560.db2.gz IPEUGJBDKNLSQK-UXBLZVDNSA-N -1 0 475.577 2.874 50 0 JFAARM Cc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002130359 554059904 /nfs/dbraw/zinc/05/99/04/554059904.db2.gz NUKGJMUHRMWWLJ-IBGZPJMESA-N -1 0 450.447 2.788 50 0 biogenic JFAARM COc1cc(OC)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1 ZINC000002160924 554074366 /nfs/dbraw/zinc/07/43/66/554074366.db2.gz DYDCOOFYHUGLHY-IBGZPJMESA-N -1 0 480.473 2.660 50 0 biogenic JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccccc4Cl)[C@@H]3SC2)s1 ZINC000002786378 554344516 /nfs/dbraw/zinc/34/45/16/554344516.db2.gz OWRFIZVPVTZOHS-WBMJQRKESA-N -1 0 482.996 2.644 50 0 JFAARM COc1ccc(CCN(C(=O)C=CC(=O)[O-])[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000008443416 554593065 /nfs/dbraw/zinc/59/30/65/554593065.db2.gz QHSCNXNTALWHDE-BBVFFXRHSA-N -1 0 486.908 2.701 50 0 JFAARM CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(C)C)C(=O)[O-] ZINC000008876689 554771882 /nfs/dbraw/zinc/77/18/82/554771882.db2.gz ROKFAKIIYIXKKP-FDWXXOJTSA-N -1 0 475.611 2.791 50 0 biogenic JFAARM COc1ccc([C@H](CC(=O)[O-])NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1OC ZINC000008879866 554775449 /nfs/dbraw/zinc/77/54/49/554775449.db2.gz LEDQHAUYMMTVMY-HNNXBMFYSA-N -1 0 473.478 2.864 50 0 biogenic JFAARM CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008917992 554813758 /nfs/dbraw/zinc/81/37/58/554813758.db2.gz KUXTWQJTGJXYNM-NJAFHUGGSA-N -1 0 455.596 2.780 50 0 biogenic JFAARM CC[C@@H](NC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000008991241 554852436 /nfs/dbraw/zinc/85/24/36/554852436.db2.gz OTGCNLMXRLINMR-MJGOQNOKSA-N -1 0 455.898 2.502 50 0 JFAARM COc1ccc([C@H]2C/C(=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)NN2C(C)=O)c(OC)c1 ZINC000009129438 554927618 /nfs/dbraw/zinc/92/76/18/554927618.db2.gz GXOULQWPQCRGMY-FBKQIBBUSA-N -1 0 484.896 2.692 50 0 JFAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)n1 ZINC000009129663 554928358 /nfs/dbraw/zinc/92/83/58/554928358.db2.gz PXLLWXKFTKHIJI-UHFFFAOYSA-N -1 0 476.518 2.692 50 0 JFAARM O=C(Nc1ccc2c(c1)OCO2)c1cncc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000009152011 554939582 /nfs/dbraw/zinc/93/95/82/554939582.db2.gz HHTBLKSJXWWOOU-UHFFFAOYSA-N -1 0 455.448 2.635 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)cc1OC ZINC000009153243 554942364 /nfs/dbraw/zinc/94/23/64/554942364.db2.gz KJMQWQMKCDGLKG-UHFFFAOYSA-N -1 0 459.505 2.757 50 0 JFAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000009288641 555062407 /nfs/dbraw/zinc/06/24/07/555062407.db2.gz JYWWTKASMKEKJX-CQSZACIVSA-N -1 0 471.926 2.922 50 0 JFAARM O=S(=O)([N-]c1cc(Cl)ccc1N1CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009339363 555107871 /nfs/dbraw/zinc/10/78/71/555107871.db2.gz BFIOMVWBQIJDFN-UHFFFAOYSA-N -1 0 486.015 2.762 50 0 JFAARM CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2ncc(C(=O)NCc3ccccn3)c(O)c2c1 ZINC000009490592 555266345 /nfs/dbraw/zinc/26/63/45/555266345.db2.gz UWWBPANDRPMCQC-UHFFFAOYSA-N -1 0 466.494 2.817 50 0 JFAARM CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2ncc(C(=O)NC[C@@H]3CCCO3)c(O)c2c1 ZINC000009490580 555266378 /nfs/dbraw/zinc/26/63/78/555266378.db2.gz GYKROPOUIMJVLA-KRWDZBQOSA-N -1 0 473.526 2.791 50 0 JFAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)cc1 ZINC000009491440 555268967 /nfs/dbraw/zinc/26/89/67/555268967.db2.gz DOIFRHKLSUNILD-UHFFFAOYSA-N -1 0 493.607 2.717 50 0 JFAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3nc4ccccc4s3)[n-]c2=O)cc1 ZINC000009518116 555312298 /nfs/dbraw/zinc/31/22/98/555312298.db2.gz GKAIHKWKLPPDOS-UHFFFAOYSA-N -1 0 482.547 2.954 50 0 JFAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1 ZINC000009529574 555323924 /nfs/dbraw/zinc/32/39/24/555323924.db2.gz WPCSDOUVAGHVKB-UHFFFAOYSA-N -1 0 456.524 2.798 50 0 JFAARM Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000009537119 555330632 /nfs/dbraw/zinc/33/06/32/555330632.db2.gz DGYBJZYLSRUYRQ-NRFANRHFSA-N -1 0 455.536 2.687 50 0 JFAARM COc1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009546113 555340191 /nfs/dbraw/zinc/34/01/91/555340191.db2.gz ZVMIIWLGRBKHTR-UHFFFAOYSA-N -1 0 471.510 2.933 50 0 JFAARM O=S(=O)([N-]c1cc(Cl)ccc1-n1cncn1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009647654 555361671 /nfs/dbraw/zinc/36/16/71/555361671.db2.gz RBMJACKSRLGUIQ-UHFFFAOYSA-N -1 0 467.960 2.506 50 0 JFAARM O=C([O-])CCCNC(=O)[C@@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1 ZINC000009575506 555371765 /nfs/dbraw/zinc/37/17/65/555371765.db2.gz PMKAPTNCWUZITM-LJQANCHMSA-N -1 0 455.898 2.504 50 0 JFAARM Cc1sc2nc(SCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])n(C)c(=O)c2c1C ZINC000013426853 555399979 /nfs/dbraw/zinc/39/99/79/555399979.db2.gz QDOWCBLTOPLVPF-MRXNPFEDSA-N -1 0 470.576 2.997 50 0 JFAARM O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000009596314 555412801 /nfs/dbraw/zinc/41/28/01/555412801.db2.gz NZIRPKFVUUVJKI-UHFFFAOYSA-N -1 0 478.534 2.633 50 0 JFAARM C[C@H]1CN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1 ZINC000009702445 555427448 /nfs/dbraw/zinc/42/74/48/555427448.db2.gz QHMAOBXZKRSEBC-GJZGRUSLSA-N -1 0 456.524 2.815 50 0 JFAARM COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1cccc(Cl)c1Cl ZINC000009612385 555445148 /nfs/dbraw/zinc/44/51/48/555445148.db2.gz YJZZNDAZKFXMGG-UHFFFAOYSA-N -1 0 481.379 2.824 50 0 JFAARM COC([O-])=NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009722595 555454200 /nfs/dbraw/zinc/45/42/00/555454200.db2.gz OSLNUEYHTRRWEB-UHFFFAOYSA-N -1 0 451.526 2.671 50 0 JFAARM Cc1noc(C)c1C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1 ZINC000009723123 555454646 /nfs/dbraw/zinc/45/46/46/555454646.db2.gz NJCVLBZHHRYOTB-UHFFFAOYSA-N -1 0 454.458 2.741 50 0 JFAARM O=C(COC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])cc1)Nc1ccc2c(c1)OCCO2 ZINC000013579041 555517646 /nfs/dbraw/zinc/51/76/46/555517646.db2.gz CCLIBZMLLZELEI-MOPGFXCFSA-N -1 0 480.473 2.859 50 0 JFAARM NC(=O)c1ccc(NC(=O)Cc2csc([N-]S(=O)(=O)c3ccc(Cl)cc3)n2)cc1 ZINC000009828551 555526571 /nfs/dbraw/zinc/52/65/71/555526571.db2.gz UUHJTRMVHOBQFP-UHFFFAOYSA-N -1 0 450.929 2.877 50 0 JFAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4)c=3c2=O)cc1 ZINC000009835952 555541006 /nfs/dbraw/zinc/54/10/06/555541006.db2.gz ORUBCBCTAXBNTJ-QZTJIDSGSA-N -1 0 472.299 2.780 50 0 JFAARM COC(=O)c1ccc(OC)c(Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(Cl)c4)c(=O)c2=3)c1 ZINC000009837415 555542390 /nfs/dbraw/zinc/54/23/90/555542390.db2.gz KBXZXOYSHYXPTP-MSOLQXFVSA-N -1 0 458.858 2.637 50 0 JFAARM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCN3CCOCC3)ccc2Cl)c1C ZINC000019991836 555576617 /nfs/dbraw/zinc/57/66/17/555576617.db2.gz QNWSLDRNEONDAB-UHFFFAOYSA-N -1 0 451.976 2.820 50 0 JFAARM Cn1c2nc3n(cc(-c4ccccc4)n3-c3ccc(Br)cc3)c2c(=O)n(CC(=O)[O-])c1=O ZINC000013691845 555586095 /nfs/dbraw/zinc/58/60/95/555586095.db2.gz QJXLTTWOUGYTSZ-UHFFFAOYSA-N -1 0 494.305 2.653 50 0 JFAARM COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1c(C)cccc1C ZINC000013723466 555599106 /nfs/dbraw/zinc/59/91/06/555599106.db2.gz LFRGEYYKRKUKOI-UHFFFAOYSA-N -1 0 452.554 2.815 50 0 JFAARM CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)[n-]c1=O ZINC000010059429 555609934 /nfs/dbraw/zinc/60/99/34/555609934.db2.gz JOHYKWHTCUFDRX-UHFFFAOYSA-N -1 0 498.590 2.560 50 0 JFAARM CCc1c(C)sc(NC(=S)N[N-]S(=O)(=O)c2ccc(OC)c(OC)c2)c1C(=O)OC ZINC000020191507 555692657 /nfs/dbraw/zinc/69/26/57/555692657.db2.gz UDUFTBZSWHRTQC-UHFFFAOYSA-N -1 0 473.598 2.603 50 0 JFAARM Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)N(C)CCCC(=O)[O-])c(C)cc2C)cc1 ZINC000010435124 555709719 /nfs/dbraw/zinc/70/97/19/555709719.db2.gz PIUIKICUDPJIHF-UHFFFAOYSA-N -1 0 468.597 2.922 50 0 JFAARM Cc1nc2sc([C@H](c3ccc(Br)cc3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000020215998 555711836 /nfs/dbraw/zinc/71/18/36/555711836.db2.gz BVYGENMTGCXADY-AWEZNQCLSA-N -1 0 450.362 2.854 50 0 JFAARM COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000020267705 555748902 /nfs/dbraw/zinc/74/89/02/555748902.db2.gz QPDWGBRCTNYQMJ-YLCCHKQJSA-N -1 0 460.490 2.707 50 0 JFAARM COC(=O)c1cc(CNC(=O)Cn2ccc(C)n2)cc([N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000011785267 555817482 /nfs/dbraw/zinc/81/74/82/555817482.db2.gz LFCJTHJSGJMTJK-UHFFFAOYSA-N -1 0 476.942 2.749 50 0 JFAARM Cc1c2oc3c(c2cc2c(C)c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-])c(=O)oc12)CCCC3 ZINC000011865560 555840346 /nfs/dbraw/zinc/84/03/46/555840346.db2.gz WAMLBGPMKVCLOU-LJQANCHMSA-N -1 0 497.548 2.985 50 0 JFAARM Cc1cc(OCC(=O)NCCCCCC(=O)N[C@H](C(=O)[O-])C(C)C)c2c3c(c(=O)oc2c1)CCC3 ZINC000011866872 555842804 /nfs/dbraw/zinc/84/28/04/555842804.db2.gz NXZOCBSUYHEPBG-DEOSSOPVSA-N -1 0 486.565 2.871 50 0 JFAARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc(C)c(F)c1)CN(C(=O)c1csnn1)CC2 ZINC000011911439 555859244 /nfs/dbraw/zinc/85/92/44/555859244.db2.gz BFDAGWKYKPCIIS-UHFFFAOYSA-N -1 0 496.567 2.833 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c(OC)cc1Cl ZINC000011997744 555879675 /nfs/dbraw/zinc/87/96/75/555879675.db2.gz WEFXHWBLEVRAOG-UHFFFAOYSA-N -1 0 474.944 2.533 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c(NC(=O)CN2c3ccccc3O[C@H](C)C2=O)c1 ZINC000022196929 555884131 /nfs/dbraw/zinc/88/41/31/555884131.db2.gz XVWALKMWZZNCED-OAHLLOKOSA-N -1 0 497.529 2.954 50 0 JFAARM 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/nfs/dbraw/zinc/17/31/10/556173110.db2.gz JHWHZEUBAADQJK-KDURUIRLSA-N -1 0 486.590 2.743 50 0 JFAARM COc1ccc(OCCN2CCN(C(=O)CCc3c(C)[n-]n(-c4ccc(F)cc4)c3=O)CC2)cc1 ZINC000012980122 556173308 /nfs/dbraw/zinc/17/33/08/556173308.db2.gz QDDBMUKHRTYIGF-UHFFFAOYSA-N -1 0 482.556 2.778 50 0 JFAARM COc1ccc(CCN(C(=O)C=CC(=O)[O-])[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000018121906 556290799 /nfs/dbraw/zinc/29/07/99/556290799.db2.gz IIPALEPCEMQCAS-VYENPZKTSA-N -1 0 456.882 2.693 50 0 JFAARM COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C(=O)[O-])cc1OC ZINC000013114319 556318888 /nfs/dbraw/zinc/31/88/88/556318888.db2.gz OSOYFEQNDRQXBM-UHFFFAOYSA-N -1 0 454.526 2.503 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cccc(OCC(N)=O)c3)ccc2OC)cc1 ZINC000030612059 556368454 /nfs/dbraw/zinc/36/84/54/556368454.db2.gz DQFKTMYOELWKRV-UHFFFAOYSA-N -1 0 485.518 2.621 50 0 JFAARM O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[NH+]1CCN(c2ccccc2)CC1 ZINC000031817938 556407758 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2.974 50 0 JFAARM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)[nH]n2)cc1 ZINC000032985015 569608333 /nfs/dbraw/zinc/60/83/33/569608333.db2.gz XCKSHNBKBUXBTQ-UHFFFAOYSA-N -1 0 473.530 2.711 50 0 JFAARM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(N2CCC[N@H+](C)CC2)cc1C(=O)[O-] ZINC000033007304 569615440 /nfs/dbraw/zinc/61/54/40/569615440.db2.gz WDSURPBTWYPMNZ-UHFFFAOYSA-N -1 0 453.948 2.990 50 0 JFAARM COc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)NC(C)(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000064590261 569621258 /nfs/dbraw/zinc/62/12/58/569621258.db2.gz YZJNXFJEOMCNMN-UHFFFAOYSA-N -1 0 468.554 2.682 50 0 JFAARM COCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)c(C(=O)[O-])c2)CC1 ZINC000064590298 569621367 /nfs/dbraw/zinc/62/13/67/569621367.db2.gz OSPNXQIZCVAKSV-UHFFFAOYSA-N -1 0 488.972 2.565 50 0 JFAARM CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)[n-]c1=O ZINC000064774853 569627033 /nfs/dbraw/zinc/62/70/33/569627033.db2.gz CUBVECROUFPKLI-UHFFFAOYSA-N -1 0 453.480 2.971 50 0 JFAARM CCN(CC[NH+](C)C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000064843913 569638228 /nfs/dbraw/zinc/63/82/28/569638228.db2.gz ICDTWXSKDXWGDO-UHFFFAOYSA-N -1 0 456.952 2.631 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc2c(cc1C)N(Cc1noc(C3CC3)n1)C(=O)CO2 ZINC000065022845 569649750 /nfs/dbraw/zinc/64/97/50/569649750.db2.gz WCBHTSDPWQDMDB-UHFFFAOYSA-N -1 0 470.507 2.990 50 0 JFAARM COc1ccc(-c2nnc(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)[n-]2)cc1OC ZINC000034766081 569658383 /nfs/dbraw/zinc/65/83/83/569658383.db2.gz WVLMIEXZEMLUDL-UHFFFAOYSA-N -1 0 463.538 2.538 50 0 JFAARM COc1cccc(COc2ccc(-c3nnc(CCC(=O)N4CCOCC4)c(=O)[n-]3)cc2OC)c1 ZINC000034766732 569658640 /nfs/dbraw/zinc/65/86/40/569658640.db2.gz DJDDABJHNDFSOB-UHFFFAOYSA-N -1 0 480.521 2.632 50 0 JFAARM CC(=O)c1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)sc2C)cc1 ZINC000065097689 569661474 /nfs/dbraw/zinc/66/14/74/569661474.db2.gz DUIIGXDPBZMRMP-UHFFFAOYSA-N -1 0 476.536 2.582 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)cs2)cc(OC)c1 ZINC000065098768 569661847 /nfs/dbraw/zinc/66/18/47/569661847.db2.gz MFRCWHOENHZWLY-UHFFFAOYSA-N -1 0 464.525 2.852 50 0 JFAARM O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)cnc1N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000035397829 569688463 /nfs/dbraw/zinc/68/84/63/569688463.db2.gz CMPCEKNUDUEVLS-HNNXBMFYSA-N -1 0 450.586 2.954 50 0 JFAARM COc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)CCCC(=O)[O-])c1 ZINC000079112339 569706905 /nfs/dbraw/zinc/70/69/05/569706905.db2.gz WATXVIICQBYFKT-HXUWFJFHSA-N -1 0 459.524 2.999 50 0 JFAARM CCOc1ccc([N-]S(=O)(=O)c2n[nH]c(C)c2C(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000095851184 569729116 /nfs/dbraw/zinc/72/91/16/569729116.db2.gz XJAOARNOLSMQNH-UHFFFAOYSA-N -1 0 458.496 2.941 50 0 JFAARM Cn1nccc1[C@H](CC(=O)N1CCN(C)CC1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096113903 569733028 /nfs/dbraw/zinc/73/30/28/569733028.db2.gz PAUFGPQXWQNTGF-SFHVURJKSA-N -1 0 488.544 2.901 50 0 biogenic JFAARM COC(=O)/C=C\c1cc(OC)c(OC)c(S(=O)(=O)[N-]c2cccc(N3CCCC3=O)c2)c1 ZINC000096134024 569736360 /nfs/dbraw/zinc/73/63/60/569736360.db2.gz YPCSMGQHLLTIJF-KTKRTIGZSA-N -1 0 460.508 2.818 50 0 JFAARM Cc1ccc(CN2C[C@H](C(=O)N3CCc4c(=O)n5[n-]c(-c6ccccc6)cc5nc4C3)CC2=O)cc1 ZINC000097161550 569744882 /nfs/dbraw/zinc/74/48/82/569744882.db2.gz XWPZACCNTLHEOY-OAQYLSRUSA-N -1 0 481.556 2.931 50 0 JFAARM Cc1noc(C)c1CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1 ZINC000036352839 569771380 /nfs/dbraw/zinc/77/13/80/569771380.db2.gz SKTPLRCYBHAIBN-OAQYLSRUSA-N -1 0 460.918 2.928 50 0 JFAARM O=C([O-])Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(CCc3ccncc3)CC2)c2ccc(Cl)cc21 ZINC000036360426 569772563 /nfs/dbraw/zinc/77/25/63/569772563.db2.gz CVGQHLRYGVVRLI-QFIPXVFZSA-N -1 0 456.930 2.760 50 0 JFAARM C[C@@]12[C@@H](C3=CC(=O)OC3)CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H]1C[C@@H]2O ZINC000036367398 569773137 /nfs/dbraw/zinc/77/31/37/569773137.db2.gz DCFUKJVLJQIHDB-SUWXFNHLSA-N -1 0 490.593 2.991 50 0 biogenic JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccccc4)no3)c=2c(=O)n1-c1ccc(Br)cc1 ZINC000101076295 569781676 /nfs/dbraw/zinc/78/16/76/569781676.db2.gz BBRJRWQBYQHFDA-HOTGVXAUSA-N -1 0 453.256 2.993 50 0 JFAARM CCOc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(Cl)c4)c(=O)c2=3)cc1 ZINC000101168974 569785798 /nfs/dbraw/zinc/78/57/98/569785798.db2.gz XPDTYQLOHWYXAC-RTBURBONSA-N -1 0 457.874 2.679 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(C(F)(F)F)c4)c=3c2=O)cc1OC ZINC000101169967 569785875 /nfs/dbraw/zinc/78/58/75/569785875.db2.gz VGIKSWBCMOKSBF-QZTJIDSGSA-N -1 0 477.399 2.655 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C)c(F)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101262472 569788295 /nfs/dbraw/zinc/78/82/95/569788295.db2.gz JQWJIKAROOMPPW-MOPGFXCFSA-N -1 0 466.429 2.695 50 0 JFAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc6c(c5)OCO6)no4)c=3c2=O)cc1Cl ZINC000101262460 569788353 /nfs/dbraw/zinc/78/83/53/569788353.db2.gz WWJKJULGRIVEIR-ZWKOTPCHSA-N -1 0 466.841 2.921 50 0 JFAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(OC)c(OC)c5)no4)c=3c2=O)cc1 ZINC000101272691 569788848 /nfs/dbraw/zinc/78/88/48/569788848.db2.gz DEHDTLGJELHDDF-WOJBJXKFSA-N -1 0 478.465 2.646 50 0 JFAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Cl)cc4)c(=O)c2=3)cc1Cl ZINC000101387498 569795617 /nfs/dbraw/zinc/79/56/17/569795617.db2.gz YETHGPXLEZDVKA-MSOLQXFVSA-N -1 0 478.292 2.943 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(C(C)C)cc4)c=3c2=O)cc1OC ZINC000101390134 569796014 /nfs/dbraw/zinc/79/60/14/569796014.db2.gz XXWLABCJAMGDNC-NHCUHLMSSA-N -1 0 451.483 2.759 50 0 JFAARM COc1ccc(OC)c([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4cc(C)cc(C)c4)c3=O)=NN2C(C)=O)c1 ZINC000101455842 569797907 /nfs/dbraw/zinc/79/79/07/569797907.db2.gz IVJWBXVIVSFPTJ-HXUWFJFHSA-N -1 0 478.505 2.563 50 0 JFAARM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c3=O)=NN2C(C)=O)cc1OC ZINC000101455782 569797939 /nfs/dbraw/zinc/79/79/39/569797939.db2.gz RYTIWKDZOFGGOT-KRWDZBQOSA-N -1 0 484.896 2.600 50 0 JFAARM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4cc(C)cc(C)c4)c3=O)=NN2C(C)=O)cc1OC ZINC000101455748 569797974 /nfs/dbraw/zinc/79/79/74/569797974.db2.gz IXWAICUMPRGKSK-IBGZPJMESA-N -1 0 478.505 2.563 50 0 JFAARM COc1ccc(OC)c([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4cccc(Cl)c4)c3=O)=NN2C(C)=O)c1 ZINC000101455867 569798037 /nfs/dbraw/zinc/79/80/37/569798037.db2.gz ZXIMNKZZGSDNCR-GOSISDBHSA-N -1 0 484.896 2.600 50 0 JFAARM CCOc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c3=O)=NN2C(C)=O)cc1 ZINC000101456343 569798230 /nfs/dbraw/zinc/79/82/30/569798230.db2.gz KPSPJRGOLIKGJH-IBGZPJMESA-N -1 0 468.897 2.981 50 0 JFAARM COc1ccc(CCN(C(=O)C=CC(=O)[O-])[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000101531432 569801372 /nfs/dbraw/zinc/80/13/72/569801372.db2.gz QHSCNXNTALWHDE-HJCTWCACSA-N -1 0 486.908 2.701 50 0 JFAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@@H]1c1ccc2c(c1)OCO2 ZINC000101765025 569803967 /nfs/dbraw/zinc/80/39/67/569803967.db2.gz SUCBUSUSBUXBRD-MRXNPFEDSA-N -1 0 454.483 2.564 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@@H]1c1ccccc1OC ZINC000101765631 569804450 /nfs/dbraw/zinc/80/44/50/569804450.db2.gz KFTNSWAWRIUCHS-QGZVFWFLSA-N -1 0 468.897 2.981 50 0 JFAARM COc1cc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c3=O)=NN2C)cc(OC)c1OC ZINC000101767452 569804922 /nfs/dbraw/zinc/80/49/22/569804922.db2.gz TZXRBNKJSXMBGU-MRXNPFEDSA-N -1 0 486.912 2.692 50 0 JFAARM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4cccc(Cl)c4)c3=O)=NN2C)cc1OC ZINC000101767468 569805031 /nfs/dbraw/zinc/80/50/31/569805031.db2.gz GGTBUTTYGJGQJB-MRXNPFEDSA-N -1 0 456.886 2.683 50 0 JFAARM CCOc1ccc(N(Cc2nn3c([n-]2)nc(C)cc3=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000101802404 569805359 /nfs/dbraw/zinc/80/53/59/569805359.db2.gz BPFVRPRNOHVKBQ-UHFFFAOYSA-N -1 0 493.520 2.998 50 0 JFAARM COc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc2c(c1)OCO2 ZINC000102290156 569812107 /nfs/dbraw/zinc/81/21/07/569812107.db2.gz HKTAMHOFIVERNO-IAGOWNOFSA-N -1 0 472.519 2.900 50 0 JFAARM COc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2ccccc2)n(C)c(=O)c(=O)n3C)cc1 ZINC000102512991 569813787 /nfs/dbraw/zinc/81/37/87/569813787.db2.gz ZBXFVYFJECHIBB-UHFFFAOYSA-N -1 0 467.503 2.839 50 0 JFAARM COc1ccc(OC)c([C@@H]2c3nc[nH]c3CCN2C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c1 ZINC000040310254 569823883 /nfs/dbraw/zinc/82/38/83/569823883.db2.gz GFOMKWSOKCPWQB-SIKLNZKXSA-N -1 0 450.495 2.780 50 0 biogenic JFAARM COc1ccc(N2C(=O)C[C@H](Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)cc1 ZINC000103279460 569834057 /nfs/dbraw/zinc/83/40/57/569834057.db2.gz WRCFNDKWVYIMPH-KRWDZBQOSA-N -1 0 458.521 2.697 50 0 JFAARM COC(=O)C[C@H](c1cc2cc(OC)ccc2n(CC(C)C)c1=O)c1c(O)cc(C)n(CC(=O)[O-])c1=O ZINC000217893541 569882062 /nfs/dbraw/zinc/88/20/62/569882062.db2.gz JMHBFLOXIGGYSJ-GOSISDBHSA-N -1 0 498.532 2.621 50 0 biogenic JFAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(F)cc3)[C@@H]2C1=O ZINC000238923868 570047872 /nfs/dbraw/zinc/04/78/72/570047872.db2.gz PTVVBLNROMZEGB-DYRSWFOPSA-N -1 0 488.562 2.914 50 0 JFAARM COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc(C(F)(F)F)ccc4N4CCOC[C@H]43)C2=O)cc1 ZINC000248150715 570075486 /nfs/dbraw/zinc/07/54/86/570075486.db2.gz VQQBLKHEEXIGHL-PGRDOPGGSA-N -1 0 475.423 2.745 50 0 JFAARM Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N[C@H](C)C(=O)[O-])S3)[C@H](c3ccc(O)cc3)C2)cc1 ZINC000252494748 570082101 /nfs/dbraw/zinc/08/21/01/570082101.db2.gz ODNWPTRWKQYMAO-UAOJZALGSA-N -1 0 480.546 2.829 50 0 JFAARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000257349241 570152734 /nfs/dbraw/zinc/15/27/34/570152734.db2.gz MTPPQBWTGIHMPB-FHZZTQNISA-N -1 0 494.625 2.512 50 0 JFAARM COc1ccc([C@@H](CC(=O)NCc2nnc3ccccn32)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263587603 570172148 /nfs/dbraw/zinc/17/21/48/570172148.db2.gz IWGSOIVQUDGFLF-MRXNPFEDSA-N -1 0 494.504 2.561 50 0 JFAARM COc1ccc([C@H](CC(=O)NCCc2ccncc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263588629 570172520 /nfs/dbraw/zinc/17/25/20/570172520.db2.gz WIQUARHIMVHLFB-SFHVURJKSA-N -1 0 468.506 2.956 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)nc(OC)n1 ZINC000001233945 194077557 /nfs/dbraw/zinc/07/75/57/194077557.db2.gz PXPOPYSNLQSXCW-UHFFFAOYSA-N -1 0 450.423 2.825 50 0 JFAARM CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C(=O)c2ccccc2I)C1=O ZINC000001215395 194072682 /nfs/dbraw/zinc/07/26/82/194072682.db2.gz RDLHKCICVMKQTI-IBGZPJMESA-N -1 0 462.243 2.858 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)cc1 ZINC000001891204 194152855 /nfs/dbraw/zinc/15/28/55/194152855.db2.gz QARKIDRCTQJZQT-UHFFFAOYSA-N -1 0 453.567 2.890 50 0 JFAARM O=C(C[C@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000002966979 194184802 /nfs/dbraw/zinc/18/48/02/194184802.db2.gz GIGGKKXWGWPLNW-GOSISDBHSA-N -1 0 453.955 2.747 50 0 JFAARM CCOc1cc2[n-]c(=S)n(Cc3ccc(C(=O)NCC(OC)OC)cc3)c(=O)c2cc1OCC ZINC000003010239 194203561 /nfs/dbraw/zinc/20/35/61/194203561.db2.gz HVZRPMQCOGJASG-UHFFFAOYSA-N -1 0 487.578 2.880 50 0 JFAARM CCOc1cc2[n-]c(=S)n(Cc3ccc(C(=O)NCCOC)cc3)c(=O)c2cc1OCC ZINC000003010221 194203627 /nfs/dbraw/zinc/20/36/27/194203627.db2.gz YLCHYDXTUMPRPF-UHFFFAOYSA-N -1 0 457.552 2.907 50 0 JFAARM COc1nsnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1 ZINC000003010207 194203675 /nfs/dbraw/zinc/20/36/75/194203675.db2.gz RBZAGLIUHTVMFL-UHFFFAOYSA-N -1 0 455.568 2.536 50 0 JFAARM CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000002991862 194196720 /nfs/dbraw/zinc/19/67/20/194196720.db2.gz POQWTXOAOSBUAU-UHFFFAOYSA-N -1 0 452.539 2.703 50 0 JFAARM COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1 ZINC000003306128 194274917 /nfs/dbraw/zinc/27/49/17/194274917.db2.gz SGLHTENVGDYBOX-UHFFFAOYSA-N -1 0 458.496 2.551 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1 ZINC000003312698 194277400 /nfs/dbraw/zinc/27/74/00/194277400.db2.gz GFGYWDOFKZKMGM-UHFFFAOYSA-N -1 0 452.536 2.853 50 0 JFAARM Cc1ccc(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)cc1 ZINC000003355873 194298208 /nfs/dbraw/zinc/29/82/08/194298208.db2.gz KLZSVYIUGGIIPY-UHFFFAOYSA-N -1 0 453.524 2.571 50 0 JFAARM CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c2ccccc2c1=O ZINC000003412226 194316070 /nfs/dbraw/zinc/31/60/70/194316070.db2.gz QNTYOCMKSIFPKC-UHFFFAOYSA-N -1 0 464.507 2.650 50 0 JFAARM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccccc1C(=O)OCC(=O)NC(=O)NCc1ccco1 ZINC000003449266 194328309 /nfs/dbraw/zinc/32/83/09/194328309.db2.gz UWLWLPKRHJQQRN-UHFFFAOYSA-N -1 0 489.481 2.711 50 0 JFAARM [O-]c1c(I)cc(I)c(O)c1I ZINC000004217413 194385023 /nfs/dbraw/zinc/38/50/23/194385023.db2.gz XKFZYVWWXHCHIX-UHFFFAOYSA-N -1 0 487.800 2.912 50 0 JFAARM COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000009183474 194580735 /nfs/dbraw/zinc/58/07/35/194580735.db2.gz KGRUHCGTGQQPCM-FDIDWWNZSA-N -1 0 472.519 2.517 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)cc1C(=O)N1CCCC1 ZINC000009191850 194587132 /nfs/dbraw/zinc/58/71/32/194587132.db2.gz WUIJLADZVNIAOG-KRWDZBQOSA-N -1 0 487.578 2.641 50 0 JFAARM Cc1ccc(OCCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000009218126 194603932 /nfs/dbraw/zinc/60/39/32/194603932.db2.gz OCJHSXIYRBYPBH-UHFFFAOYSA-N -1 0 466.519 2.774 50 0 JFAARM NS(=O)(=O)c1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3F)cc2)c1 ZINC000009637993 194841100 /nfs/dbraw/zinc/84/11/00/194841100.db2.gz CGTTZJODMLAAFO-UHFFFAOYSA-N -1 0 485.465 2.804 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NCCC(C)C)c1 ZINC000009662616 194859076 /nfs/dbraw/zinc/85/90/76/194859076.db2.gz YKKBHIWXXBJRDJ-UHFFFAOYSA-N -1 0 477.539 2.525 50 0 JFAARM Cc1cccc(OCCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1 ZINC000009872028 195006459 /nfs/dbraw/zinc/00/64/59/195006459.db2.gz ZDZMDQHLAWEDOW-UHFFFAOYSA-N -1 0 466.519 2.774 50 0 JFAARM CC[C@@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000012889744 195172348 /nfs/dbraw/zinc/17/23/48/195172348.db2.gz WOTLZHIBNVZFQZ-XLHILCRZSA-N -1 0 491.548 2.863 50 0 biogenic JFAARM CC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000012889670 195172364 /nfs/dbraw/zinc/17/23/64/195172364.db2.gz WOTLZHIBNVZFQZ-NQKDMWHGSA-N -1 0 491.548 2.863 50 0 biogenic JFAARM O=C([O-])[C@@H](NC(=O)C[C@@H](CNC(=O)[C@@H]1CSCN1)c1ccc(Cl)cc1)c1ccccc1 ZINC000012893027 195174174 /nfs/dbraw/zinc/17/41/74/195174174.db2.gz BFGHEWQGNLIAGO-QRFRQXIXSA-N -1 0 461.971 2.535 50 0 biogenic JFAARM O=C([O-])[C@H](c1c2ccccc2[nH]c1-c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000020676377 195200720 /nfs/dbraw/zinc/20/07/20/195200720.db2.gz YCAMCBNYLMYSAY-JPYJTQIMSA-N -1 0 453.564 2.765 50 0 JFAARM O=C([O-])[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000020677630 195202640 /nfs/dbraw/zinc/20/26/40/195202640.db2.gz AJHSMUSJBIUUSD-CYFREDJKSA-N -1 0 483.590 2.677 50 0 JFAARM O=C([O-])[C@@H](c1c[nH]c2ccc(Cl)cc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000020726518 195207916 /nfs/dbraw/zinc/20/79/16/195207916.db2.gz ADNACQYCWFLJAP-LEWJYISDSA-N -1 0 455.898 2.931 50 0 JFAARM CCN1CCc2c3ccccc3[nH]c2[C@@H]1c1c(=O)[nH]c(=O)n(CCc2ccc(OC)cc2)c1[O-] ZINC000020757952 195216992 /nfs/dbraw/zinc/21/69/92/195216992.db2.gz NHKUUUPKOPBIJD-QHCPKHFHSA-N -1 0 460.534 2.942 50 0 biogenic JFAARM COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(F)c(C)c3)c(=O)[n-]2)cc1OC ZINC000020860911 195233338 /nfs/dbraw/zinc/23/33/38/195233338.db2.gz WAKGSCDVPWMNTP-UHFFFAOYSA-N -1 0 493.538 2.798 50 0 JFAARM COc1cc(OC)c([N-]S(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCOCC2)cc1Cl ZINC000021154245 195284243 /nfs/dbraw/zinc/28/42/43/195284243.db2.gz YBXKLYCSHBKSBU-UHFFFAOYSA-N -1 0 471.963 2.586 50 0 JFAARM CCC[NH+]1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(OC)ccc2OC)CC1 ZINC000058009297 195362183 /nfs/dbraw/zinc/36/21/83/195362183.db2.gz CMCURFLGFWUNFC-UHFFFAOYSA-N -1 0 463.556 2.735 50 0 JFAARM COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)[N-]c2cccc(N3CCCC3=O)c2)c1 ZINC000058167057 195370389 /nfs/dbraw/zinc/37/03/89/195370389.db2.gz YPCSMGQHLLTIJF-MDZDMXLPSA-N -1 0 460.508 2.818 50 0 JFAARM CC(C)(C)NC(=O)CN1CCN(c2ccc(NC(=O)Cc3cccs3)c(C(=O)[O-])c2)CC1 ZINC000045967764 518730428 /nfs/dbraw/zinc/73/04/28/518730428.db2.gz QUROZUKRVOIDAS-UHFFFAOYSA-N -1 0 458.584 2.664 50 0 JFAARM CC(C)C[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000008876187 519244151 /nfs/dbraw/zinc/24/41/51/519244151.db2.gz QEUQCYFCAJLSKJ-NHCUHLMSSA-N -1 0 462.506 2.570 50 0 biogenic JFAARM CCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000021886000 519876806 /nfs/dbraw/zinc/87/68/06/519876806.db2.gz RHBQRGUHYLLJQB-UHFFFAOYSA-N -1 0 458.946 2.939 50 0 JFAARM CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C(C)(C)C)ccc3n2)CC1 ZINC000033260763 519876977 /nfs/dbraw/zinc/87/69/77/519876977.db2.gz KIJCGNCVQGNITB-UHFFFAOYSA-N -1 0 455.559 2.566 50 0 JFAARM CCCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000021712881 519896758 /nfs/dbraw/zinc/89/67/58/519896758.db2.gz WECVVKWBEPAFJV-LJQANCHMSA-N -1 0 475.567 2.635 50 0 JFAARM CCN(CC)C(=O)c1cccc([N-]S(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)c1 ZINC000016122763 520561399 /nfs/dbraw/zinc/56/13/99/520561399.db2.gz OABCHIWKDFJPHX-UHFFFAOYSA-N -1 0 468.553 2.913 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259950 520618140 /nfs/dbraw/zinc/61/81/40/520618140.db2.gz URILUQHUFDJQNH-UHFFFAOYSA-N -1 0 488.610 2.532 50 0 JFAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c3ccccc3nc21)C(=O)[O-] ZINC000013591818 521970154 /nfs/dbraw/zinc/97/01/54/521970154.db2.gz QPCFTMMEYYOGDZ-LRQRDZAKSA-N -1 0 463.538 2.793 50 0 JFAARM COC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(I)c2)C1=O ZINC000033291792 523172424 /nfs/dbraw/zinc/17/24/24/523172424.db2.gz ANETWGHNRUELJJ-WTKPLQERSA-N -1 0 453.641 2.860 50 0 JFAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(-c2noc(C(=O)N3CCOCC3)n2)cs1 ZINC000065097571 524245299 /nfs/dbraw/zinc/24/52/99/524245299.db2.gz GTUWZISDSIZOAO-UHFFFAOYSA-N -1 0 484.943 2.733 50 0 JFAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(C3(C(=O)NC[C@H]4CCCO4)CC3)cc2)c1 ZINC000033115290 524879637 /nfs/dbraw/zinc/87/96/37/524879637.db2.gz RSQHYVBKNFOGCF-LJQANCHMSA-N -1 0 460.552 2.831 50 0 JFAARM Cc1ccccc1C(=O)Nc1cc(C(=O)[O-])ccc1N1CCN(CC(=O)N2CCCC2)CC1 ZINC000021882303 525061916 /nfs/dbraw/zinc/06/19/16/525061916.db2.gz YILPCDGLTHLKAX-UHFFFAOYSA-N -1 0 450.539 2.690 50 0 JFAARM COc1ccc([C@@H](c2sc3nc(C)nn3c2[O-])N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000023157325 525214504 /nfs/dbraw/zinc/21/45/04/525214504.db2.gz XYOJRBULMQEAKP-SFHVURJKSA-N -1 0 453.524 2.954 50 0 JFAARM Cc1cc2oc(=O)c(CC(=O)NCC(=O)NCC(=O)[O-])c(C)c2c2occ(-c3ccccc3)c21 ZINC000008876983 525690336 /nfs/dbraw/zinc/69/03/36/525690336.db2.gz WQHOGINXVRIXNP-UHFFFAOYSA-N -1 0 462.458 2.683 50 0 biogenic JFAARM C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(N)c1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000009508474 525896905 /nfs/dbraw/zinc/89/69/05/525896905.db2.gz NSAVGCUWOXIIAQ-OAHLLOKOSA-N -1 0 497.529 2.660 50 0 JFAARM COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)[n-]2)c1 ZINC000008604671 526180251 /nfs/dbraw/zinc/18/02/51/526180251.db2.gz TZJZHFAQXCFQLK-UHFFFAOYSA-N -1 0 459.549 2.959 50 0 JFAARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)s1)N1CCCC1=O ZINC000008826157 526916805 /nfs/dbraw/zinc/91/68/05/526916805.db2.gz NDYDPDFPGUXJFK-UHFFFAOYSA-N -1 0 487.353 2.617 50 0 JFAARM Cc1nc2sc([C@H](c3cccc(Br)c3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022627526 527206781 /nfs/dbraw/zinc/20/67/81/527206781.db2.gz BBNDSXGWNVPPOE-AWEZNQCLSA-N -1 0 450.362 2.854 50 0 JFAARM O=C([O-])/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 ZINC000006165990 527544879 /nfs/dbraw/zinc/54/48/79/527544879.db2.gz PULBWEGDXPAKFU-MDZDMXLPSA-N -1 0 472.260 2.671 50 0 JFAARM O=C([O-])CN1C(=O)[C@@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21 ZINC000014976697 527607839 /nfs/dbraw/zinc/60/78/39/527607839.db2.gz IXKFWNVFUXXEFY-HXUWFJFHSA-N -1 0 451.237 2.761 50 0 in-vitro JFAARM CCc1cc(Br)ccc1-n1c(=O)c2[n-][nH]n(CC(=O)Nc3ccccc3)c=2c1=O ZINC000102926408 536095583 /nfs/dbraw/zinc/09/55/83/536095583.db2.gz CJRKLBPYPUTTDF-ROUUACIJSA-N -1 0 456.300 2.943 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(C)cc3)cc2)nc(OC)n1 ZINC000000671524 553745609 /nfs/dbraw/zinc/74/56/09/553745609.db2.gz YDGDUFZDKHMJPB-UHFFFAOYSA-N -1 0 458.496 2.621 50 0 JFAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)cc2)n1 ZINC000000904555 553837166 /nfs/dbraw/zinc/83/71/66/553837166.db2.gz MRXDFTBPLWRAGP-QGZVFWFLSA-N -1 0 465.535 2.886 50 0 JFAARM CC(C)C[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N1C(=O)c2ccccc2C1=O ZINC000000942865 553877847 /nfs/dbraw/zinc/87/78/47/553877847.db2.gz HWTMEVAYDXLMCB-HXUWFJFHSA-N -1 0 493.545 2.927 50 0 JFAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)s1 ZINC000002060544 554016758 /nfs/dbraw/zinc/01/67/58/554016758.db2.gz GSLRVHMAJHGVJJ-UHFFFAOYSA-N -1 0 481.581 2.661 50 0 JFAARM Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC(=O)NCC(=O)[O-])occ3-c1ccc(F)cc1 ZINC000002115907 554053334 /nfs/dbraw/zinc/05/33/34/554053334.db2.gz BZIOFVZTELOSJD-UHFFFAOYSA-N -1 0 466.421 2.513 50 0 biogenic JFAARM Cc1cc(=O)oc2c(C)c(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002130360 554059894 /nfs/dbraw/zinc/05/98/94/554059894.db2.gz NUKGJMUHRMWWLJ-LJQANCHMSA-N -1 0 450.447 2.788 50 0 biogenic JFAARM COc1cc(C)cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(C)c12 ZINC000002135737 554061860 /nfs/dbraw/zinc/06/18/60/554061860.db2.gz RBRHPCZVBIISCL-LJQANCHMSA-N -1 0 464.474 2.960 50 0 biogenic JFAARM CCOC(=O)[C@]([N-]c1ccc(C(=O)OC)cc1)(NS(=O)(=O)c1ccccc1)C(F)(F)F ZINC000002217761 554098882 /nfs/dbraw/zinc/09/88/82/554098882.db2.gz JFRLGSQJNSONDH-SFHVURJKSA-N -1 0 460.430 2.685 50 0 JFAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4)CC3)cc21 ZINC000002343290 554156978 /nfs/dbraw/zinc/15/69/78/554156978.db2.gz FHKKWTSMJFFYOA-UHFFFAOYSA-N -1 0 482.537 2.696 50 0 JFAARM COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)ncn3)cc2)cc1 ZINC000002366863 554168203 /nfs/dbraw/zinc/16/82/03/554168203.db2.gz PDWHDMYMWZGXJJ-LFYBBSHMSA-N -1 0 499.574 2.821 50 0 JFAARM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)cc1OC ZINC000002457219 554222148 /nfs/dbraw/zinc/22/21/48/554222148.db2.gz YJVXJEFLFBSTDW-UHFFFAOYSA-N -1 0 478.552 2.712 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4cc(C)ccc4C)[C@@H]3SC2)s1 ZINC000002803198 554354618 /nfs/dbraw/zinc/35/46/18/554354618.db2.gz PDEMRCOYISWIBS-KSSFIOAISA-N -1 0 476.605 2.608 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4cc(C)ccc4C)[C@@H]3SC2)s1 ZINC000002803197 554354625 /nfs/dbraw/zinc/35/46/25/554354625.db2.gz PDEMRCOYISWIBS-KDOFPFPSSA-N -1 0 476.605 2.608 50 0 JFAARM CCn1ncc([N-]S(=O)(=O)c2ccc(Br)s2)c1C(=O)Nc1cnn(C)c1C ZINC000002804760 554355548 /nfs/dbraw/zinc/35/55/48/554355548.db2.gz GPKMEFHRIOIQCD-UHFFFAOYSA-N -1 0 473.378 2.822 50 0 JFAARM Cc1cc(Cl)c(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)cc1OCC(=O)NC1CCCCC1 ZINC000002850641 554378371 /nfs/dbraw/zinc/37/83/71/554378371.db2.gz IEKWOFSPMVYXDG-IBGZPJMESA-N -1 0 460.980 2.864 50 0 JFAARM COc1ccc(CCNC(=O)CCCn2c(=O)c3cc4c(cc3[n-]c2=S)OCO4)cc1OC ZINC000002975241 554415019 /nfs/dbraw/zinc/41/50/19/554415019.db2.gz GKIYKZSKUMGCEE-UHFFFAOYSA-N -1 0 471.535 2.944 50 0 JFAARM CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)[n-]c(=S)n(Cc2ccc(OC)cc2)c3=O)CC1 ZINC000004004489 554472193 /nfs/dbraw/zinc/47/21/93/554472193.db2.gz DCONRBXPKHYXLK-UHFFFAOYSA-N -1 0 482.562 2.656 50 0 JFAARM O=C(c1ccc2c(c1)[n-]c(=S)n(C[C@@H]1CCCO1)c2=O)N1CCN(c2ccccc2)CC1 ZINC000004005075 554472275 /nfs/dbraw/zinc/47/22/75/554472275.db2.gz OEODTIOFPCSLIN-IBGZPJMESA-N -1 0 450.564 2.827 50 0 JFAARM Cc1csc2ncc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)nc(C)n4)cc3)c(=O)n12 ZINC000006528610 554548890 /nfs/dbraw/zinc/54/88/90/554548890.db2.gz LPNTYCPRQUPMQF-UHFFFAOYSA-N -1 0 470.536 2.524 50 0 JFAARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21 ZINC000008876562 554771682 /nfs/dbraw/zinc/77/16/82/554771682.db2.gz MFFGCTAVWWFSEP-VXKWHMMOSA-N -1 0 486.528 2.578 50 0 biogenic JFAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2c3occ(C)c3c(C)cc2oc1=O)C(=O)[O-] ZINC000008877257 554772568 /nfs/dbraw/zinc/77/25/68/554772568.db2.gz ZTUUBFYOBDOHPM-FIKIJFGZSA-N -1 0 456.495 2.739 50 0 biogenic JFAARM COc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009114013 554901243 /nfs/dbraw/zinc/90/12/43/554901243.db2.gz NTUXETLKQIDQFU-UHFFFAOYSA-N -1 0 468.470 2.863 50 0 JFAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)NC(=O)c3ccccc3)cc2)n1 ZINC000009126583 554920527 /nfs/dbraw/zinc/92/05/27/554920527.db2.gz NLFJGMTVAGEOQF-INIZCTEOSA-N -1 0 453.524 2.651 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)ccc2Cl)cc1 ZINC000009127458 554922355 /nfs/dbraw/zinc/92/23/55/554922355.db2.gz XYKBTNBOMKRNIM-QGZVFWFLSA-N -1 0 483.930 2.526 50 0 JFAARM COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)c(OC)c1OC ZINC000009129939 554928760 /nfs/dbraw/zinc/92/87/60/554928760.db2.gz WJAJGFVFAHBDFN-LXIYXOSZSA-N -1 0 460.430 2.878 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)ccc2OC)cc1 ZINC000009130164 554929279 /nfs/dbraw/zinc/92/92/79/554929279.db2.gz IUBHIRJUDQVQJK-UHFFFAOYSA-N -1 0 494.529 2.922 50 0 JFAARM O=S(=O)([N-]c1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(Br)s1 ZINC000009220022 554988796 /nfs/dbraw/zinc/98/87/96/554988796.db2.gz STFXKKPHKKRAJC-UHFFFAOYSA-N -1 0 488.429 2.985 50 0 JFAARM Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@@]1(C3)C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O ZINC000009232879 555005241 /nfs/dbraw/zinc/00/52/41/555005241.db2.gz WMHVKQLNUFTBJG-KMRXNPHXSA-N -1 0 499.571 2.616 50 0 JFAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1nn(-c2ccc(F)cc2)ccc1=O ZINC000009410315 555176412 /nfs/dbraw/zinc/17/64/12/555176412.db2.gz FQTJDZVMCGARKR-UHFFFAOYSA-N -1 0 471.495 2.881 50 0 JFAARM Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000009435406 555206363 /nfs/dbraw/zinc/20/63/63/555206363.db2.gz YCOAROPTJJWRMT-QFIPXVFZSA-N -1 0 498.919 2.514 50 0 JFAARM COC(=O)c1ccc(COC(=O)C[N-]S(=O)(=O)c2c(F)cc(F)cc2Br)cc1 ZINC000009464067 555235347 /nfs/dbraw/zinc/23/53/47/555235347.db2.gz WMUSJMKAHHQJRA-UHFFFAOYSA-N -1 0 478.267 2.536 50 0 JFAARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000009495205 555279756 /nfs/dbraw/zinc/27/97/56/555279756.db2.gz QDIFUKQUMFKUJK-OAQYLSRUSA-N -1 0 455.536 2.768 50 0 JFAARM CC(=O)Nc1nc(SCC(=O)N2CCc3ccccc32)[n-]c(=O)c1NC(=O)c1cccs1 ZINC000009518272 555312952 /nfs/dbraw/zinc/31/29/52/555312952.db2.gz SXJQUAZCSVQXGD-UHFFFAOYSA-N -1 0 469.548 2.724 50 0 JFAARM CCS(=O)(=O)c1ccc(-c2ccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)cc2)nn1 ZINC000009650607 555362324 /nfs/dbraw/zinc/36/23/24/555362324.db2.gz YXWXQFVNCJIHMZ-UHFFFAOYSA-N -1 0 463.537 2.755 50 0 JFAARM 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JFAARM O=C([O-])c1cnc(N2CCC[C@@H](C[NH+]3CCCC3)C2)c([N-]S(=O)(=O)c2cccs2)c1 ZINC000064844157 569638323 /nfs/dbraw/zinc/63/83/23/569638323.db2.gz LIPVJQRXEJMVQB-HNNXBMFYSA-N -1 0 450.586 2.954 50 0 JFAARM COc1cc(-c2nnc(CCC(=O)N3CCN(C)CC3)c(=O)[n-]2)ccc1OCc1ccccc1F ZINC000034766470 569658595 /nfs/dbraw/zinc/65/85/95/569658595.db2.gz VYANGGLGNDVZKU-UHFFFAOYSA-N -1 0 481.528 2.678 50 0 JFAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2onc(C(=O)N3CCOCC3)c2c1 ZINC000065115467 569665679 /nfs/dbraw/zinc/66/56/79/569665679.db2.gz FGWFXDIJPZJERF-UHFFFAOYSA-N -1 0 451.888 2.763 50 0 JFAARM CCOC(=O)[C@@H]1CCCN(c2ncc(NS(=O)(=O)c3cc(C)ccc3C)cc2C(=O)[O-])C1 ZINC000035397281 569687915 /nfs/dbraw/zinc/68/79/15/569687915.db2.gz JAJOXKNNGSCFPM-MRXNPFEDSA-N -1 0 461.540 2.977 50 0 JFAARM CCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])C1 ZINC000035397310 569687979 /nfs/dbraw/zinc/68/79/79/569687979.db2.gz QWADEZLECGBWLU-AWEZNQCLSA-N -1 0 465.503 2.808 50 0 JFAARM CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3cc(C)cc(C)c3)cc2C(=O)[O-])CC1 ZINC000035397417 569688087 /nfs/dbraw/zinc/68/80/87/569688087.db2.gz OHOVIZAKZDZHCJ-UHFFFAOYSA-N -1 0 461.540 2.977 50 0 JFAARM CCCn1cnc2cc(-c3noc(C[N-]S(=O)(=O)c4cccc5nsnc54)n3)ccc21 ZINC000035453568 569697236 /nfs/dbraw/zinc/69/72/36/569697236.db2.gz QUPWMAKIJUMHNQ-UHFFFAOYSA-N -1 0 455.525 2.980 50 0 JFAARM COc1ccc([C@H]2CC(c3cc(C)ccc3C)=NN2C(=O)Cn2nnc3c2c(=O)[nH][n-]c3=O)cc1 ZINC000035678034 569706473 /nfs/dbraw/zinc/70/64/73/569706473.db2.gz GRQRGVNUIIQLAN-LJQANCHMSA-N -1 0 473.493 2.636 50 0 JFAARM C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085426225 569710874 /nfs/dbraw/zinc/71/08/74/569710874.db2.gz RFDAIACWWDREDC-LBMFQBEESA-N -1 0 465.631 2.565 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(C(F)(F)F)c4)c=3c2=O)cc1OC ZINC000095481452 569724789 /nfs/dbraw/zinc/72/47/89/569724789.db2.gz VGIKSWBCMOKSBF-ROUUACIJSA-N -1 0 477.399 2.655 50 0 JFAARM O=C([O-])[C@H](Cc1c[nH]c2cc(F)ccc12)NS(=O)(=O)c1ccc(I)cc1 ZINC000095921853 569729804 /nfs/dbraw/zinc/72/98/04/569729804.db2.gz QAEUTXHTYZENDP-INIZCTEOSA-N -1 0 488.278 2.886 50 0 JFAARM Cn1nccc1[C@@H](CC(=O)N1CCOCC1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115734 569734697 /nfs/dbraw/zinc/73/46/97/569734697.db2.gz QZESTWWTPVEUSZ-QGZVFWFLSA-N -1 0 475.501 2.986 50 0 biogenic JFAARM Cc1ccc(CN2C[C@@H](C(=O)N3CCc4c(=O)n5[n-]c(-c6ccccc6)cc5nc4C3)CC2=O)cc1 ZINC000097161551 569744850 /nfs/dbraw/zinc/74/48/50/569744850.db2.gz XWPZACCNTLHEOY-NRFANRHFSA-N -1 0 481.556 2.931 50 0 JFAARM COc1ccc(-c2cc3nc4c(c(=O)n3[n-]2)CN(C(=O)Cc2ccc(NC(C)=O)cc2)CC4)cc1 ZINC000097942136 569746072 /nfs/dbraw/zinc/74/60/72/569746072.db2.gz OUXDLCFMYDULTK-UHFFFAOYSA-N -1 0 471.517 2.784 50 0 JFAARM COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)[O-])c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000098063914 569750038 /nfs/dbraw/zinc/75/00/38/569750038.db2.gz VYYINZKSRFSOGR-SJKOYZFVSA-N -1 0 456.495 2.748 50 0 JFAARM CCc1nnc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H]4CC=C(Cl)C[C@H]4C3=O)cc2)s1 ZINC000100082140 569752676 /nfs/dbraw/zinc/75/26/76/569752676.db2.gz GOYXOHNHXVFKCM-ZIAGYGMSSA-N -1 0 452.945 2.923 50 0 JFAARM O=C([O-])Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(F)cc21 ZINC000036354318 569771657 /nfs/dbraw/zinc/77/16/57/569771657.db2.gz YFXSEJHNBLMNQE-QHCPKHFHSA-N -1 0 469.469 2.537 50 0 JFAARM COc1cccc(N2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4cc(NC(=O)CCC(=O)[O-])ccc43)CC2)c1 ZINC000036358611 569772252 /nfs/dbraw/zinc/77/22/52/569772252.db2.gz HAZGNOOXPUQSGH-XMMPIXPASA-N -1 0 480.521 2.928 50 0 JFAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(CCc3ccccn3)CC2)c2ccc(Cl)cc21 ZINC000036360452 569772550 /nfs/dbraw/zinc/77/25/50/569772550.db2.gz WSWUJONETKBHOB-JOCHJYFZSA-N -1 0 456.930 2.760 50 0 JFAARM CCOC(=O)c1[n-]n(C(=O)NC2CCCCC2)c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2 ZINC000100914124 569775534 /nfs/dbraw/zinc/77/55/34/569775534.db2.gz RVNXNVYLNHKCGS-WBVHZDCISA-N -1 0 480.443 2.840 50 0 JFAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(F)c4)c(=O)c2=3)cc1Cl ZINC000101169320 569785753 /nfs/dbraw/zinc/78/57/53/569785753.db2.gz GNKRMIOVIMOWFN-ROUUACIJSA-N -1 0 479.827 2.567 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(C)cc4Cl)c=3c2=O)cc1OC ZINC000101169951 569785885 /nfs/dbraw/zinc/78/58/85/569785885.db2.gz PGRGHIWCSXPRGA-OALUTQOASA-N -1 0 457.874 2.598 50 0 JFAARM CCc1cccc(C)c1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)c1=2 ZINC000101169942 569785902 /nfs/dbraw/zinc/78/59/02/569785902.db2.gz QSBWCIZVFARKFF-LEWJYISDSA-N -1 0 451.483 2.507 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C)cc5)c(=O)c3=4)n2)cc1OC ZINC000101272272 569788731 /nfs/dbraw/zinc/78/87/31/569788731.db2.gz FDXDGYRLLFLSJC-PMACEKPBSA-N -1 0 462.466 2.946 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101272590 569788759 /nfs/dbraw/zinc/78/87/59/569788759.db2.gz PKHHXOALSBVDOR-RTBURBONSA-N -1 0 466.429 2.776 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccccc4Cl)no3)c=2c(=O)n1-c1ccc2c(c1)OCO2 ZINC000101275105 569788846 /nfs/dbraw/zinc/78/88/46/569788846.db2.gz WVUHRSBZCVACMX-IRXDYDNUSA-N -1 0 452.814 2.612 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Cl)c5)no4)c=3c2=O)cc1OC ZINC000101277542 569788910 /nfs/dbraw/zinc/78/89/10/569788910.db2.gz KSPUHRDBKBCIPK-MSOLQXFVSA-N -1 0 468.857 2.901 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Cl)c5)no4)c=3c2=O)cc1OC ZINC000101277546 569788916 /nfs/dbraw/zinc/78/89/16/569788916.db2.gz KSPUHRDBKBCIPK-QZTJIDSGSA-N -1 0 468.857 2.901 50 0 JFAARM CCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)cc3)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000101374240 569794916 /nfs/dbraw/zinc/79/49/16/569794916.db2.gz UGKAQTMBZGXGIV-OTDUKCBNSA-N -1 0 480.517 2.828 50 0 JFAARM COc1ccc(C)cc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2 ZINC000101387900 569795740 /nfs/dbraw/zinc/79/57/40/569795740.db2.gz MZBPSPSMRDRNOP-MSOLQXFVSA-N -1 0 472.299 2.698 50 0 JFAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c2=3)cc1Cl ZINC000101389511 569795864 /nfs/dbraw/zinc/79/58/64/569795864.db2.gz WBMWVBIMQGMBGV-PMACEKPBSA-N -1 0 471.901 2.906 50 0 JFAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4)c=3c2=O)cc1C ZINC000101389266 569795881 /nfs/dbraw/zinc/79/58/81/569795881.db2.gz PJZIAQZYDJETHO-MSOLQXFVSA-N -1 0 456.300 2.998 50 0 JFAARM COc1ccc(OC)c([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4cc(C)cc(C)c4)c3=O)=NN2C(C)=O)c1 ZINC000101455840 569797913 /nfs/dbraw/zinc/79/79/13/569797913.db2.gz IVJWBXVIVSFPTJ-FQEVSTJZSA-N -1 0 478.505 2.563 50 0 JFAARM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4cccc(Cl)c4)c3=O)=NN2C(C)=O)cc1 ZINC000101456295 569798070 /nfs/dbraw/zinc/79/80/70/569798070.db2.gz KHQQHCBIFMMBDE-GOSISDBHSA-N -1 0 454.870 2.591 50 0 JFAARM COc1ccc2[nH]c3c([n-]c(=S)n(CCC(=O)N4CCN(c5ccccn5)CC4)c3=O)c2c1 ZINC000101496368 569800576 /nfs/dbraw/zinc/80/05/76/569800576.db2.gz DIUFWGLFBSPLAJ-UHFFFAOYSA-N -1 0 464.551 2.683 50 0 JFAARM COc1ccc2[nH]c3c([n-]c(=S)n(Cc4ccc(C(=O)N5CCC(C(N)=O)CC5)cc4)c3=O)c2c1 ZINC000101497401 569800669 /nfs/dbraw/zinc/80/06/69/569800669.db2.gz NUXCULRKQQHALQ-UHFFFAOYSA-N -1 0 491.573 2.935 50 0 JFAARM COc1ccc2[nH]c3c([n-]c(=S)n(CC(=O)N4CCN(c5cccc(OC)c5)CC4)c3=O)c2c1 ZINC000101497679 569800919 /nfs/dbraw/zinc/80/09/19/569800919.db2.gz YPAJTQZAPHUQMR-UHFFFAOYSA-N -1 0 479.562 2.906 50 0 JFAARM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)[O-] ZINC000038203717 569800964 /nfs/dbraw/zinc/80/09/64/569800964.db2.gz JIBXFMAGJQKEQV-WSVATBPTSA-N -1 0 486.458 2.562 50 0 JFAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101764960 569803883 /nfs/dbraw/zinc/80/38/83/569803883.db2.gz JACNJLDBZFMKDS-QGZVFWFLSA-N -1 0 470.526 2.852 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000101765609 569804444 /nfs/dbraw/zinc/80/44/44/569804444.db2.gz LURUTJSDENDAST-MRXNPFEDSA-N -1 0 482.880 2.701 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000101765492 569804504 /nfs/dbraw/zinc/80/45/04/569804504.db2.gz VSOZIOZAXHYKIR-GOSISDBHSA-N -1 0 476.489 2.665 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@H]1c1ccc(O)cc1 ZINC000101765690 569804776 /nfs/dbraw/zinc/80/47/76/569804776.db2.gz NDYQABCWSLCPKD-KRWDZBQOSA-N -1 0 454.870 2.678 50 0 JFAARM COc1cc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C)c3[O-])=Nc3ccccc3S2)cc(OC)c1O ZINC000101767242 569804903 /nfs/dbraw/zinc/80/49/03/569804903.db2.gz VSGBSRATDKCQRS-KRWDZBQOSA-N -1 0 455.492 2.860 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc6c(c5)CCC6)c(=O)c3=4)n2)c(OC)c1 ZINC000101892985 569807435 /nfs/dbraw/zinc/80/74/35/569807435.db2.gz GSXZCRFIUSAWPO-SFTDATJTSA-N -1 0 474.477 2.736 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc6c(c5)CCC6)c(=O)c3=4)n2)c(OC)c1 ZINC000101892988 569807476 /nfs/dbraw/zinc/80/74/76/569807476.db2.gz GSXZCRFIUSAWPO-NHCUHLMSSA-N -1 0 474.477 2.736 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 ZINC000101985547 569808674 /nfs/dbraw/zinc/80/86/74/569808674.db2.gz ZRKRBWNCENLMJV-RTBURBONSA-N -1 0 483.546 2.776 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1C ZINC000101996655 569808796 /nfs/dbraw/zinc/80/87/96/569808796.db2.gz CUEMXNUBOXXMRD-QZTJIDSGSA-N -1 0 485.562 2.918 50 0 JFAARM COc1ccc(NS(=O)(=O)c2cccc(NC(=O)C([O-])=C3C(=O)Nc4ccccc43)c2)cc1 ZINC000103242715 569834018 /nfs/dbraw/zinc/83/40/18/569834018.db2.gz DQKNUDINAHVWCS-HXUWFJFHSA-N -1 0 465.487 2.740 50 0 JFAARM CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)C=CC(=O)[O-])cc3)C2=O)cc1 ZINC000112298927 569861314 /nfs/dbraw/zinc/86/13/14/569861314.db2.gz URLGQOUUPUJCNM-DXRVJIQQSA-N -1 0 468.487 2.867 50 0 JFAARM COc1cc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc(OC)c1O ZINC000238901351 570047730 /nfs/dbraw/zinc/04/77/30/570047730.db2.gz LMEPSFLTZMBAJG-IIYDPXPESA-N -1 0 462.471 2.740 50 0 JFAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(F)cc3)[C@@H]2C1=O ZINC000245380970 570067706 /nfs/dbraw/zinc/06/77/06/570067706.db2.gz XUWFVQKDXKTRRI-KIZYKOKZSA-N -1 0 474.535 2.524 50 0 JFAARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccccc2C(=O)NCc2ccccc2)c1=O ZINC000252616930 570086693 /nfs/dbraw/zinc/08/66/93/570086693.db2.gz KIWDOUMBBDIZLP-UHFFFAOYSA-N -1 0 456.531 2.875 50 0 JFAARM Cc1c(N=C2SC(CC(=O)[O-])C(=O)N2N=Cc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000252633520 570089633 /nfs/dbraw/zinc/08/96/33/570089633.db2.gz WDZPSYHIHHKTBQ-GOSISDBHSA-N -1 0 463.519 2.925 50 0 JFAARM CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3C(=O)[O-])c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000252675622 570093346 /nfs/dbraw/zinc/09/33/46/570093346.db2.gz UNUUULYAHDVTJN-QFIPXVFZSA-N -1 0 492.553 2.895 50 0 JFAARM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)[O-])CC1 ZINC000252693391 570094624 /nfs/dbraw/zinc/09/46/24/570094624.db2.gz DGDKMQYUFRQYMX-XSLAGTTESA-N -1 0 485.647 2.631 50 0 biogenic JFAARM C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000252694042 570094752 /nfs/dbraw/zinc/09/47/52/570094752.db2.gz HLXFYZFPHKLXIS-NTLWEQJWSA-N -1 0 487.597 2.860 50 0 biogenic JFAARM COC(=O)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000257348237 570152360 /nfs/dbraw/zinc/15/23/60/570152360.db2.gz CQDUGLDCRQRYSF-NHYBFHPYSA-N -1 0 464.555 2.745 50 0 JFAARM COc1ccc([C@@H](CC(=O)NCCCn2cccn2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263585144 570170985 /nfs/dbraw/zinc/17/09/85/570170985.db2.gz FNYQUGNIJIVNCN-QGZVFWFLSA-N -1 0 471.510 2.605 50 0 biogenic JFAARM Cc1cc(Cl)c(S(=O)(=O)[N-]c2ccc(I)cc2)cc1OCC(N)=O ZINC000001133258 194040453 /nfs/dbraw/zinc/04/04/53/194040453.db2.gz JZHSAPWUAWZOPC-UHFFFAOYSA-N -1 0 480.711 2.918 50 0 JFAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1 ZINC000002336012 194160001 /nfs/dbraw/zinc/16/00/01/194160001.db2.gz FNJXVJDPFCAHES-UHFFFAOYSA-N -1 0 461.500 2.552 50 0 JFAARM COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000002956082 194179662 /nfs/dbraw/zinc/17/96/62/194179662.db2.gz VWFQSUWKJRZIJS-UWKDKTGGSA-N -1 0 454.479 2.810 50 0 JFAARM CCOC(=O)[C@H](CCc1ccccc1)N[C@@H]1CS[C@H](c2cccs2)CN(CC(=O)[O-])C1=O ZINC000003875058 194365733 /nfs/dbraw/zinc/36/57/33/194365733.db2.gz FIQOFIRCTOWDOW-NSHGMRRFSA-N -1 0 476.620 2.972 50 0 in-vitro JFAARM CCOC(=O)[C@@](NC(=O)CC)(Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1)C(F)(F)F ZINC000003957237 194367150 /nfs/dbraw/zinc/36/71/50/194367150.db2.gz QNLREGMUIGZUPP-SFHVURJKSA-N -1 0 492.476 2.852 50 0 JFAARM CSCC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)[O-] ZINC000008721648 194478693 /nfs/dbraw/zinc/47/86/93/194478693.db2.gz QAGHBVGOQUJSMF-ZGSOTFDTSA-N -1 0 457.302 2.729 50 0 JFAARM CC(C)C[C@@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])n1c(=O)[nH]c2ccccc2c1=O ZINC000009041366 194508693 /nfs/dbraw/zinc/50/86/93/194508693.db2.gz JDCCMERWOVUAQP-RTWAWAEBSA-N -1 0 462.506 2.983 50 0 biogenic JFAARM NC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 ZINC000009885623 195014571 /nfs/dbraw/zinc/01/45/71/195014571.db2.gz UDZVSPSWPQCABY-UHFFFAOYSA-N -1 0 467.503 3.000 50 0 JFAARM C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000012649062 195075240 /nfs/dbraw/zinc/07/52/40/195075240.db2.gz LAEYWFSWBYSXQZ-ZDUSSCGKSA-N -1 0 473.532 2.832 50 0 JFAARM COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1c(C)c(C)cc(C)c1C ZINC000012631421 195063861 /nfs/dbraw/zinc/06/38/61/195063861.db2.gz LIULWOFEZPGJLE-UHFFFAOYSA-N -1 0 468.597 2.751 50 0 JFAARM CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)ccc12 ZINC000012867731 195162184 /nfs/dbraw/zinc/16/21/84/195162184.db2.gz UDIOIXLFILHMIM-FPTDNZKUSA-N -1 0 460.527 2.555 50 0 biogenic JFAARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O ZINC000012889102 195171800 /nfs/dbraw/zinc/17/18/00/195171800.db2.gz IRCQFUHIQSERPP-DNQXCXABSA-N -1 0 496.523 2.767 50 0 biogenic JFAARM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(C)C)C(=O)[O-] ZINC000012889892 195172293 /nfs/dbraw/zinc/17/22/93/195172293.db2.gz ROKFAKIIYIXKKP-PROJREHDSA-N -1 0 475.611 2.791 50 0 biogenic JFAARM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])c2ccccc2)CC1 ZINC000012863802 195160525 /nfs/dbraw/zinc/16/05/25/195160525.db2.gz FAZBJLGAXZYGDU-OALUTQOASA-N -1 0 461.559 2.716 50 0 biogenic JFAARM CC(C)Cc1nnc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)nc3cc(=O)[n-]n32)s1 ZINC000020987061 195260955 /nfs/dbraw/zinc/26/09/55/195260955.db2.gz ZZUANXXPZUDEEW-UHFFFAOYSA-N -1 0 485.551 2.594 50 0 JFAARM COC(=O)c1ccc(F)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)c1 ZINC000058003511 195361714 /nfs/dbraw/zinc/36/17/14/195361714.db2.gz IWEBRCUQBACHAF-AWEZNQCLSA-N -1 0 470.544 2.834 50 0 JFAARM CC(C)C(=O)Nc1ccc2nc(N3CCN(CC(=O)NC(C)(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000033260676 519526312 /nfs/dbraw/zinc/52/63/12/519526312.db2.gz STUIQJJDGBKAFU-UHFFFAOYSA-N -1 0 455.559 2.564 50 0 JFAARM CCCC(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260618 519878725 /nfs/dbraw/zinc/87/87/25/519878725.db2.gz YNLJANRTEKURLB-UHFFFAOYSA-N -1 0 467.570 2.806 50 0 JFAARM CCC(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000020292014 520183455 /nfs/dbraw/zinc/18/34/55/520183455.db2.gz SWMIUKOSYYHROL-OBVHCKHUSA-N -1 0 490.516 2.797 50 0 JFAARM CCOC(=O)C1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000033253936 520584167 /nfs/dbraw/zinc/58/41/67/520584167.db2.gz HTGUSOGLMMZSTL-UHFFFAOYSA-N -1 0 462.524 2.974 50 0 JFAARM CCN(CC[NH+](C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(OC)ccc1OC ZINC000033253981 521042353 /nfs/dbraw/zinc/04/23/53/521042353.db2.gz TWKFUNLTODCNLY-UHFFFAOYSA-N -1 0 451.545 2.591 50 0 JFAARM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)[nH]n2)cc1 ZINC000032985014 521130181 /nfs/dbraw/zinc/13/01/81/521130181.db2.gz ATKGMVJZGDRVLI-UHFFFAOYSA-N -1 0 485.566 2.580 50 0 JFAARM CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000008918375 521967829 /nfs/dbraw/zinc/96/78/29/521967829.db2.gz YOZVYYDLDDYBLR-YYWHXJBOSA-N -1 0 489.613 2.977 50 0 biogenic JFAARM COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCn1c(=O)c2ccccc2[n-]c1=S ZINC000012517367 523909089 /nfs/dbraw/zinc/90/90/89/523909089.db2.gz VPOLCOBZZRRGAQ-IBGZPJMESA-N -1 0 450.520 2.831 50 0 JFAARM Cc1ccc(CC(=O)Nc2ccc3nc(N4CCN(CC(=O)N(C)C)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000033260894 524275239 /nfs/dbraw/zinc/27/52/39/524275239.db2.gz MVNLBPMXDPOEJT-UHFFFAOYSA-N -1 0 489.576 2.633 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(C(F)(F)F)c4)c=3c2=O)cc1OC ZINC000095481454 524397217 /nfs/dbraw/zinc/39/72/17/524397217.db2.gz VGIKSWBCMOKSBF-ZWKOTPCHSA-N -1 0 477.399 2.655 50 0 JFAARM COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)CC2=O)cc1 ZINC000008661044 524443092 /nfs/dbraw/zinc/44/30/92/524443092.db2.gz WTBSOMGDSHLYLO-AWEZNQCLSA-N -1 0 472.548 2.944 50 0 JFAARM COc1ccccc1N1CCN(C(=O)C[C@H](C)CC2=Nc3ccccc3S(=O)(=O)[N-]2)CC1 ZINC000005985707 524548374 /nfs/dbraw/zinc/54/83/74/524548374.db2.gz KACSCMUNYCYSJC-QGZVFWFLSA-N -1 0 456.568 2.782 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCC(C)(C)N2CCOCC2)ccc1C ZINC000012525767 524642386 /nfs/dbraw/zinc/64/23/86/524642386.db2.gz UNMNWPSZCDFARA-UHFFFAOYSA-N -1 0 461.584 2.645 50 0 JFAARM C[C@@H]1CN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1 ZINC000013150231 525074645 /nfs/dbraw/zinc/07/46/45/525074645.db2.gz QHMAOBXZKRSEBC-GASCZTMLSA-N -1 0 456.524 2.815 50 0 JFAARM Cc1ccc(-c2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCO4)n2CC(=O)[O-])cc1 ZINC000013239014 525856103 /nfs/dbraw/zinc/85/61/03/525856103.db2.gz UVQJAYPQQXXPNV-UHFFFAOYSA-N -1 0 469.479 2.507 50 0 JFAARM O=C([O-])[C@H](CCCNC(=O)c1cnccn1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002567628 526300475 /nfs/dbraw/zinc/30/04/75/526300475.db2.gz IXGWLRHVNNSPOY-NRFANRHFSA-N -1 0 460.490 2.979 50 0 JFAARM O=C([O-])c1cc(NC(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)ccc1N1CCOCC1 ZINC000008636862 526350291 /nfs/dbraw/zinc/35/02/91/526350291.db2.gz OKTZLKAKHISTMT-UHFFFAOYSA-N -1 0 479.459 2.885 50 0 JFAARM O=C(c1ccc2nc([N-]S(=O)(=O)c3ccc(F)cc3)sc2c1)N1CCN(c2ncccn2)CC1 ZINC000012324149 526736849 /nfs/dbraw/zinc/73/68/49/526736849.db2.gz VCLZJIURMFJBHM-UHFFFAOYSA-N -1 0 498.565 2.989 50 0 JFAARM O=C(COC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])cc1)Nc1ccc2c(c1)OCCO2 ZINC000013579038 526913719 /nfs/dbraw/zinc/91/37/19/526913719.db2.gz CCLIBZMLLZELEI-RBUKOAKNSA-N -1 0 480.473 2.859 50 0 JFAARM O=C(c1nc(-c2csc(S(=O)(=O)[N-]c3ccc(F)c(Cl)c3)c2)no1)N1CCOCC1 ZINC000065097572 526915563 /nfs/dbraw/zinc/91/55/63/526915563.db2.gz ANUXUCMUZGNFCL-UHFFFAOYSA-N -1 0 472.907 2.864 50 0 JFAARM O=C([O-])CCC(=O)NCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000014632669 527571862 /nfs/dbraw/zinc/57/18/62/527571862.db2.gz OVPIGBISTJOKKI-UHFFFAOYSA-N -1 0 470.522 2.539 50 0 JFAARM COc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccnc3OC)cc2)cc(OC)c1OC ZINC000000949361 553880223 /nfs/dbraw/zinc/88/02/23/553880223.db2.gz GUACKUAGPJISEU-UHFFFAOYSA-N -1 0 474.495 2.564 50 0 JFAARM COc1c2c(cc3c1[C@@H](c1c([O-])n(C)c(=S)n(-c4ccccc4)c1=O)N(C)CC3)OCO2 ZINC000002103575 554044183 /nfs/dbraw/zinc/04/41/83/554044183.db2.gz NYSSJIXHAUREOI-SFHVURJKSA-N -1 0 453.520 2.926 50 0 biogenic JFAARM Cc1c2oc3c(c2cc2c(C)c(CC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)c(=O)oc12)CCCC3 ZINC000002114317 554052594 /nfs/dbraw/zinc/05/25/94/554052594.db2.gz QPQAMVVGACPQRQ-QFIPXVFZSA-N -1 0 482.533 2.919 50 0 biogenic JFAARM Cc1cc(OCC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 ZINC000002118181 554054196 /nfs/dbraw/zinc/05/41/96/554054196.db2.gz GPMMRLLQKFUEIU-VWLOTQADSA-N -1 0 494.544 2.721 50 0 biogenic JFAARM Cc1oc2cc3oc(=O)c(CC(=O)NCC(=O)NCC(=O)[O-])c(C)c3cc2c1-c1ccccc1 ZINC000002119486 554054710 /nfs/dbraw/zinc/05/47/10/554054710.db2.gz GLFXOUSUKUYWJA-UHFFFAOYSA-N -1 0 462.458 2.683 50 0 biogenic JFAARM COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])c(=O)oc2c1OC ZINC000002125146 554057977 /nfs/dbraw/zinc/05/79/77/554057977.db2.gz RWIHBMGLWQUKNV-IBGZPJMESA-N -1 0 464.474 2.955 50 0 biogenic JFAARM COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3nccnc3OC)cc2)cc1 ZINC000002186801 554083484 /nfs/dbraw/zinc/08/34/84/554083484.db2.gz KXSWPUSNEYBZIU-LFYBBSHMSA-N -1 0 499.574 2.821 50 0 aggregator JFAARM O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc4c(c2)OCO4)C3=O)cc1 ZINC000002365922 554167565 /nfs/dbraw/zinc/16/75/65/554167565.db2.gz AQEPAHSLWDFEEM-UHFFFAOYSA-N -1 0 451.412 2.747 50 0 JFAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCCc4ccccc43)[n-]c2=O)cc1OC ZINC000002712592 554298053 /nfs/dbraw/zinc/29/80/53/554298053.db2.gz ANRHLNHIEVDNRF-UHFFFAOYSA-N -1 0 495.561 2.693 50 0 JFAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc(C)c3C)[n-]c2=O)cc1OC ZINC000002712602 554298086 /nfs/dbraw/zinc/29/80/86/554298086.db2.gz AHAKCNJYQGRSIE-UHFFFAOYSA-N -1 0 483.550 2.969 50 0 JFAARM CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cc1Cl ZINC000002826505 554366335 /nfs/dbraw/zinc/36/63/35/554366335.db2.gz WOXGSQNLMJMGHN-UHFFFAOYSA-N -1 0 455.945 2.690 50 0 JFAARM CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000002838440 554371322 /nfs/dbraw/zinc/37/13/22/554371322.db2.gz FZRMMKHQNPKSFI-UHFFFAOYSA-N -1 0 453.524 2.965 50 0 JFAARM NS(=O)(=O)c1ccc(CCNC(=O)CCCCCn2c(=O)c3ccccc3[n-]c2=S)cc1 ZINC000002970340 554414027 /nfs/dbraw/zinc/41/40/27/554414027.db2.gz MTEUYIZMOWVNQI-UHFFFAOYSA-N -1 0 474.608 2.626 50 0 JFAARM O=C(CCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3)N1CCN(c2ccc(F)cc2)CC1 ZINC000002975382 554415408 /nfs/dbraw/zinc/41/54/08/554415408.db2.gz FWIDEOANDGQMRY-UHFFFAOYSA-N -1 0 456.499 2.666 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)ccc1C ZINC000008778974 554675688 /nfs/dbraw/zinc/67/56/88/554675688.db2.gz IEMIUORUOVFFNF-UHFFFAOYSA-N -1 0 497.529 2.902 50 0 JFAARM COc1ccc(CCn2c([O-])c([C@@H]3c4[nH]c5ccccc5c4CCN3C)c(=O)[nH]c2=O)cc1OC ZINC000008789934 554682747 /nfs/dbraw/zinc/68/27/47/554682747.db2.gz SKGUHZWOMLFPQG-HSZRJFAPSA-N -1 0 476.533 2.561 50 0 biogenic JFAARM CC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C)C(=O)[O-] ZINC000008791379 554684406 /nfs/dbraw/zinc/68/44/06/554684406.db2.gz KIARNTANADSBPW-MJGOQNOKSA-N -1 0 475.586 2.685 50 0 biogenic JFAARM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008791294 554684449 /nfs/dbraw/zinc/68/44/49/554684449.db2.gz CMRHZPPVBJRKQQ-HKUYNNGSSA-N -1 0 475.586 2.685 50 0 biogenic JFAARM O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000008814333 554696745 /nfs/dbraw/zinc/69/67/45/554696745.db2.gz IQVKUYLDWUUGGM-UHFFFAOYSA-N -1 0 473.565 2.650 50 0 JFAARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)c1C ZINC000009129819 554928560 /nfs/dbraw/zinc/92/85/60/554928560.db2.gz BYYILSAJGWCDFA-UHFFFAOYSA-N -1 0 465.491 2.890 50 0 JFAARM COc1ccc(NC(=O)c2cncc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1OC ZINC000009152012 554939591 /nfs/dbraw/zinc/93/95/91/554939591.db2.gz HUTNJOGIRGVVOO-UHFFFAOYSA-N -1 0 471.491 2.923 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)cc(OC)c1 ZINC000009153249 554942395 /nfs/dbraw/zinc/94/23/95/554942395.db2.gz JVBKFMRWEAJZPZ-UHFFFAOYSA-N -1 0 459.505 2.757 50 0 JFAARM COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)CC1=O ZINC000009223384 554993848 /nfs/dbraw/zinc/99/38/48/554993848.db2.gz XJAAMPFQBLZIBV-INIZCTEOSA-N -1 0 481.534 2.586 50 0 JFAARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1ccc(C(C)=O)cc1 ZINC000009226060 554998601 /nfs/dbraw/zinc/99/86/01/554998601.db2.gz YKRSHPSJXRPGAP-UHFFFAOYSA-N -1 0 465.487 2.890 50 0 JFAARM COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2[N-]S(=O)(=O)c3ccccc3C2=O)cc1 ZINC000009255806 555032227 /nfs/dbraw/zinc/03/22/27/555032227.db2.gz LJPOHJUJZHFLQB-QFIPXVFZSA-N -1 0 490.541 2.722 50 0 JFAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)n1 ZINC000009373292 555134839 /nfs/dbraw/zinc/13/48/39/555134839.db2.gz CTBOYOVVKAGTRZ-UHFFFAOYSA-N -1 0 454.480 2.973 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1 ZINC000009403844 555161981 /nfs/dbraw/zinc/16/19/81/555161981.db2.gz WHSHQWFSGPPDTF-UHFFFAOYSA-N -1 0 480.486 2.536 50 0 JFAARM Cc1ccc2nc(-c3ccc([N-]S(=O)(=O)c4c(C)n(C)c(=O)n(C)c4=O)cc3)sc2c1 ZINC000009489601 555264582 /nfs/dbraw/zinc/26/45/82/555264582.db2.gz UPWNSMPTFLGIPL-UHFFFAOYSA-N -1 0 456.549 2.778 50 0 JFAARM CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)[O-] ZINC000009495785 555280523 /nfs/dbraw/zinc/28/05/23/555280523.db2.gz GKYDRYDEPAXTPQ-HNNXBMFYSA-N -1 0 470.897 2.985 50 0 JFAARM COc1ccc(C(=O)CSc2nc(NC(C)=O)c(NC(=O)c3ccccc3)c(=O)[n-]2)cc1 ZINC000009518258 555312692 /nfs/dbraw/zinc/31/26/92/555312692.db2.gz NPCAQIJIIOCNSJ-UHFFFAOYSA-N -1 0 452.492 2.964 50 0 JFAARM C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)C1 ZINC000009562556 555363756 /nfs/dbraw/zinc/36/37/56/555363756.db2.gz QXRRQBWTPYWNOI-IRXDYDNUSA-N -1 0 488.562 2.920 50 0 JFAARM Cc1ccc(-n2nnnc2SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1C ZINC000013400243 555395749 /nfs/dbraw/zinc/39/57/49/555395749.db2.gz FPOYYMUBQNKDBW-LJQANCHMSA-N -1 0 450.524 2.665 50 0 JFAARM CCc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)cc1 ZINC000009674813 555400110 /nfs/dbraw/zinc/40/01/10/555400110.db2.gz LIIFZHXQRFJENU-ROUUACIJSA-N -1 0 456.300 2.943 50 0 JFAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4)c=3c2=O)cc1C ZINC000009675274 555400124 /nfs/dbraw/zinc/40/01/24/555400124.db2.gz PJZIAQZYDJETHO-ZWKOTPCHSA-N -1 0 456.300 2.998 50 0 JFAARM COc1ccccc1-n1c(=O)c2ccccc2nc1SCC(=O)N1CCC(C(=O)[O-])CC1 ZINC000009704681 555429842 /nfs/dbraw/zinc/42/98/42/555429842.db2.gz ATCOFWYKVNOAHB-UHFFFAOYSA-N -1 0 453.520 2.810 50 0 JFAARM Cc1oc2c(cc3c(C)c(CC(=O)NCC(=O)N4CCC(C(=O)[O-])CC4)c(=O)oc3c2C)c1C ZINC000013591268 555525500 /nfs/dbraw/zinc/52/55/00/555525500.db2.gz SQAZEAFVHVPGAB-UHFFFAOYSA-N -1 0 468.506 2.755 50 0 JFAARM NC(=O)c1ccccc1NC(=O)Cc1csc([N-]S(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000009828550 555526416 /nfs/dbraw/zinc/52/64/16/555526416.db2.gz KBOQRTQSHCDXPZ-UHFFFAOYSA-N -1 0 450.929 2.877 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2nc(CC(=O)N3CCN(c4ccccc4F)CC3)cs2)cc1 ZINC000009828623 555526460 /nfs/dbraw/zinc/52/64/60/555526460.db2.gz DVMPHUQAXARKOU-UHFFFAOYSA-N -1 0 490.582 2.983 50 0 JFAARM O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2nc([N-]S(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000013721368 555596907 /nfs/dbraw/zinc/59/69/07/555596907.db2.gz CLRLCAYULQKQJC-ZDUSSCGKSA-N -1 0 485.996 2.667 50 0 JFAARM COc1ccc2[nH]c3c([n-]c(=S)n(CCCCC(=O)NCCCN4CCCC4=O)c3=O)c2c1 ZINC000020331356 555776544 /nfs/dbraw/zinc/77/65/44/555776544.db2.gz COEXKDRTGOJZIX-UHFFFAOYSA-N -1 0 471.583 2.848 50 0 JFAARM Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC(=O)N[C@@H](C(=O)[O-])C(C)C)oc1c3CCCC1 ZINC000011865663 555840566 /nfs/dbraw/zinc/84/05/66/555840566.db2.gz NFGHXOWWHHVZAX-HSZRJFAPSA-N -1 0 468.506 2.611 50 0 JFAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)ccc3=O)cc2)n1 ZINC000011915092 555866255 /nfs/dbraw/zinc/86/62/55/555866255.db2.gz VWXIQTIVFJQPAT-UHFFFAOYSA-N -1 0 480.481 2.523 50 0 JFAARM COCCOc1cc(NS(=O)(=O)c2ccc(OC)c(Br)c2)c(C(=O)[O-])cc1OC ZINC000022134269 555880508 /nfs/dbraw/zinc/88/05/08/555880508.db2.gz HJXNLYSRMUKHNM-UHFFFAOYSA-N -1 0 490.328 2.991 50 0 JFAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)[n-]c2=O)cc1 ZINC000012033236 555887566 /nfs/dbraw/zinc/88/75/66/555887566.db2.gz VWFGVIBVJSNKME-UHFFFAOYSA-N -1 0 467.507 2.546 50 0 JFAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCCC(=O)N1CCN(Cc3ccccc3)CC1)c2=O ZINC000012415905 555977334 /nfs/dbraw/zinc/97/73/34/555977334.db2.gz MKIAOYWIHWGIID-UHFFFAOYSA-N -1 0 480.590 2.970 50 0 JFAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC(=O)N1CCN(c3ccccc3)CC1)c2=O ZINC000012415870 555977471 /nfs/dbraw/zinc/97/74/71/555977471.db2.gz XXSYZZOZDNSAGT-UHFFFAOYSA-N -1 0 452.536 2.585 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N3CCOCC3)ccc2Cl)cc1 ZINC000012521175 555992634 /nfs/dbraw/zinc/99/26/34/555992634.db2.gz CPLOWWFQASRRGC-CQSZACIVSA-N -1 0 482.942 2.554 50 0 JFAARM Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)cc1 ZINC000012526365 555994753 /nfs/dbraw/zinc/99/47/53/555994753.db2.gz NFMXAYLPHPSVHK-QFIPXVFZSA-N -1 0 499.574 2.658 50 0 JFAARM COc1cc(F)c(S(=O)(=O)[N-]c2c3ccccc3oc2C(=O)N2CCOCC2)cc1OC ZINC000023144436 556022781 /nfs/dbraw/zinc/02/27/81/556022781.db2.gz LFTOKZQVYFTFIW-UHFFFAOYSA-N -1 0 464.471 2.862 50 0 JFAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(-c3ccc(N4CCOCC4)nn3)cc2)c1 ZINC000015882165 556055255 /nfs/dbraw/zinc/05/52/55/556055255.db2.gz ZWVKKCRSAORIOJ-UHFFFAOYSA-N -1 0 456.524 2.798 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc(N4CCOCC4)nn3)cc2)c(OC)c1 ZINC000015882179 556055296 /nfs/dbraw/zinc/05/52/96/556055296.db2.gz PMPIAJZEZMOHLU-UHFFFAOYSA-N -1 0 456.524 2.798 50 0 JFAARM O=C(Nc1[n-]n(-c2ccccc2)c(=O)c1Sc1nnnn1-c1ccccc1)c1ccccc1 ZINC000015946313 556082876 /nfs/dbraw/zinc/08/28/76/556082876.db2.gz GXNRRTBSVINUHM-LJQANCHMSA-N -1 0 455.503 2.913 50 0 JFAARM CSCC[C@H](NC(=O)C1CCC(CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000015959793 556092149 /nfs/dbraw/zinc/09/21/49/556092149.db2.gz ZJQLADLUZMVDDA-ZGUYJTEBSA-N -1 0 485.647 2.631 50 0 JFAARM COC(=O)C1CCN(C(=O)CCc2csc([N-]S(=O)(=O)c3ccc(C)cc3)n2)CC1 ZINC000016848573 556170036 /nfs/dbraw/zinc/17/00/36/556170036.db2.gz LEEGBKLOTVKENA-UHFFFAOYSA-N -1 0 451.570 2.597 50 0 JFAARM COc1c2c(cc3c1[C@H](c1c([O-])n(C)c(=S)n(-c4ccccc4)c1=O)N(C)CC3)OCO2 ZINC000017146191 556226417 /nfs/dbraw/zinc/22/64/17/556226417.db2.gz CUUNIAYHXYPEMV-GOSISDBHSA-N -1 0 453.520 2.926 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1 ZINC000013055689 556250056 /nfs/dbraw/zinc/25/00/56/556250056.db2.gz JEAGJCNZMVDGHV-HNNXBMFYSA-N -1 0 497.529 2.779 50 0 JFAARM COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)N[C@@H](CCSC)C(=O)[O-])cc1 ZINC000027534002 556293517 /nfs/dbraw/zinc/29/35/17/556293517.db2.gz YEQZHPYRMUYYJA-PBXDPIQXSA-N -1 0 472.519 2.517 50 0 JFAARM Cc1cc([N-]S(=O)(=O)c2cccc(C(=O)O[C@@H](C(=O)N3CCOCC3)c3ccccc3)c2)no1 ZINC000019624833 556357971 /nfs/dbraw/zinc/35/79/71/556357971.db2.gz RXYMQWKIHPOQBP-OAQYLSRUSA-N -1 0 485.518 2.541 50 0 JFAARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNN3C(=O)c4ccc5c6c(ccc(c64)C3=O)CC5)C2=O)c1 ZINC000019727657 556362636 /nfs/dbraw/zinc/36/26/36/556362636.db2.gz RYALANKJPIDYKJ-XDHOZWIPSA-N -1 0 466.453 2.514 50 0 JFAARM O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(c4ccccc4)CC3)c2c1 ZINC000031818478 556407827 /nfs/dbraw/zinc/40/78/27/556407827.db2.gz MMVHJRJOMUQTCU-QHCPKHFHSA-N -1 0 450.495 2.919 50 0 JFAARM CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1 ZINC000032946537 556561194 /nfs/dbraw/zinc/56/11/94/556561194.db2.gz DGVHGPGMGVSUMW-UHFFFAOYSA-N -1 0 458.946 2.939 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccccc2F)CC1 ZINC000032946833 556562049 /nfs/dbraw/zinc/56/20/49/556562049.db2.gz OOCSUVJHJMGLKA-UHFFFAOYSA-N -1 0 456.518 2.815 50 0 JFAARM CCCn1c(=O)cc([O-])nc1SCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 ZINC000032957805 556571447 /nfs/dbraw/zinc/57/14/47/556571447.db2.gz XCMPVYPKUKRNLI-UHFFFAOYSA-N -1 0 480.612 2.573 50 0 JFAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCCC(=O)N1CCN(c3ccccc3OC)CC1)c2=O ZINC000032959246 556575794 /nfs/dbraw/zinc/57/57/94/556575794.db2.gz VPVIMXSUFRRHAN-UHFFFAOYSA-N -1 0 496.589 2.609 50 0 JFAARM COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)N[C@@H](CCSC)C(=O)[O-])cc1 ZINC000008681070 562951182 /nfs/dbraw/zinc/95/11/82/562951182.db2.gz BGLRPLRHEHOFDU-QIYXJHPLSA-N -1 0 458.536 2.797 50 0 JFAARM O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000008706599 569594324 /nfs/dbraw/zinc/59/43/24/569594324.db2.gz GVBNETHGETYTBQ-UHFFFAOYSA-N -1 0 463.566 2.708 50 0 JFAARM O=C(CCN1C(=O)COc2ccccc21)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000008724374 569599760 /nfs/dbraw/zinc/59/97/60/569599760.db2.gz IKPVKCCAWMAVOF-UHFFFAOYSA-N -1 0 458.521 2.698 50 0 JFAARM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)[nH]n2)cc1 ZINC000032985018 569608327 /nfs/dbraw/zinc/60/83/27/569608327.db2.gz HHQSWQKEIMINKV-UHFFFAOYSA-N -1 0 497.577 2.774 50 0 JFAARM C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000061389432 569608900 /nfs/dbraw/zinc/60/89/00/569608900.db2.gz RFDAIACWWDREDC-AMZDOJFQSA-N -1 0 465.631 2.565 50 0 JFAARM COc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccccn4)CC3)cc2C(=O)[O-])cc1 ZINC000033006898 569615080 /nfs/dbraw/zinc/61/50/80/569615080.db2.gz SQWAYWIPRQDGMZ-UHFFFAOYSA-N -1 0 468.535 2.916 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3C)c(C(=O)[O-])c2)CC1 ZINC000064589595 569621152 /nfs/dbraw/zinc/62/11/52/569621152.db2.gz KORWHZRIXOPJDE-UHFFFAOYSA-N -1 0 452.555 2.984 50 0 JFAARM Cc1ccccc1C(=O)Nc1ccc(N2CCN(CC(=O)NC(C)(C)C)CC2)cc1C(=O)[O-] ZINC000064589609 569621219 /nfs/dbraw/zinc/62/12/19/569621219.db2.gz WUTVTUVBVWBUQS-UHFFFAOYSA-N -1 0 452.555 2.982 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(C)n2)C(=O)CO3)cc1 ZINC000065022372 569648931 /nfs/dbraw/zinc/64/89/31/569648931.db2.gz FABZNFLISSOWOD-UHFFFAOYSA-N -1 0 464.887 2.766 50 0 JFAARM COc1cccc([N-]S(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(C)n2)C(=O)CO3)c1 ZINC000065022371 569648977 /nfs/dbraw/zinc/64/89/77/569648977.db2.gz FEKZVDBWKATJCR-UHFFFAOYSA-N -1 0 464.887 2.766 50 0 JFAARM Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccc5c(c4)OCCO5)c(Cl)cc32)no1 ZINC000065022441 569649110 /nfs/dbraw/zinc/64/91/10/569649110.db2.gz UETGRBWEICTKCJ-UHFFFAOYSA-N -1 0 492.897 2.529 50 0 JFAARM CCOC(=O)N1CCN(C(=O)CCc2nnc(-c3cccc(O[C@@H](C)CC)c3)[n-]c2=O)CC1 ZINC000034765047 569658280 /nfs/dbraw/zinc/65/82/80/569658280.db2.gz OGBHNGUVAWUITC-INIZCTEOSA-N -1 0 457.531 2.655 50 0 JFAARM COc1cc(OC)cc(-c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[n-]2)c1 ZINC000034768225 569658916 /nfs/dbraw/zinc/65/89/16/569658916.db2.gz BJSKCRPLTADHGD-UHFFFAOYSA-N -1 0 467.501 2.682 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)cc(OC)c1OC ZINC000065097401 569661126 /nfs/dbraw/zinc/66/11/26/569661126.db2.gz DWQDEQACRFEHGD-UHFFFAOYSA-N -1 0 494.551 2.861 50 0 JFAARM COC(=O)c1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)cc1 ZINC000065097471 569661194 /nfs/dbraw/zinc/66/11/94/569661194.db2.gz AXYVGMYENAFMID-UHFFFAOYSA-N -1 0 462.509 2.622 50 0 JFAARM O=C(c1nc(-c2csc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)no1)N1CCOCC1 ZINC000065097494 569661218 /nfs/dbraw/zinc/66/12/18/569661218.db2.gz BUIIQSFZIUZZJQ-UHFFFAOYSA-N -1 0 454.917 2.725 50 0 JFAARM CCOC(=O)[C@@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(CC)cc3)cc2C(=O)[O-])C1 ZINC000035397302 569687957 /nfs/dbraw/zinc/68/79/57/569687957.db2.gz JVSPBIKXAHYXBI-MRXNPFEDSA-N -1 0 461.540 2.923 50 0 JFAARM CCOC(=O)[C@@H]1CCCN(c2ncc(NS(=O)(=O)c3cc(C)cc(C)c3)cc2C(=O)[O-])C1 ZINC000035397321 569688065 /nfs/dbraw/zinc/68/80/65/569688065.db2.gz ANDXMZBGIWGGJD-MRXNPFEDSA-N -1 0 461.540 2.977 50 0 JFAARM CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])CC1 ZINC000035397413 569688077 /nfs/dbraw/zinc/68/80/77/569688077.db2.gz QTBPHYWMEADOTI-UHFFFAOYSA-N -1 0 469.466 2.638 50 0 JFAARM C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)c2ccsc2NC(=O)c2ccc(Cl)cc2[O-])CC1 ZINC000083966525 569708899 /nfs/dbraw/zinc/70/88/99/569708899.db2.gz DUBGMJAFSOBXIB-ZDUSSCGKSA-N -1 0 476.986 2.784 50 0 JFAARM CCN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])[nH]c(=O)n(-c2cc(OC)ccc2OC)c1=O ZINC000097514690 569745408 /nfs/dbraw/zinc/74/54/08/569745408.db2.gz CGVHUDHOFJWBOS-QFIPXVFZSA-N -1 0 462.506 2.697 50 0 biogenic JFAARM CCOc1ccccc1-c1noc(Cn2[nH][n-]c3c(=O)n(-c4cc(OC)cc(OC)c4)c(=O)c2=3)n1 ZINC000097931211 569746008 /nfs/dbraw/zinc/74/60/08/569746008.db2.gz JSMUSYJYYNOHOF-UXHICEINSA-N -1 0 478.465 2.646 50 0 JFAARM COc1ccc2[nH]c3c([n-]c(=S)n(CC(=O)NCCc4ccc(OC)c(OC)c4)c3=O)c2c1 ZINC000100302864 569757105 /nfs/dbraw/zinc/75/71/05/569757105.db2.gz ASNHSZIUIBOTEQ-UHFFFAOYSA-N -1 0 468.535 2.925 50 0 JFAARM Cc1noc(C)c1CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1 ZINC000036354674 569771633 /nfs/dbraw/zinc/77/16/33/569771633.db2.gz KEAUCRAASSZZIT-JOCHJYFZSA-N -1 0 458.490 2.803 50 0 JFAARM COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(c3ccc(C(C)=O)cc3)CC1)cn2CC(=O)[O-] ZINC000036353940 569771647 /nfs/dbraw/zinc/77/16/47/569771647.db2.gz SWOGKDHNLAPMBK-XMMPIXPASA-N -1 0 465.506 2.885 50 0 JFAARM O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN(Cc4ccccc4)CC3)c2c1 ZINC000036354372 569771683 /nfs/dbraw/zinc/77/16/83/569771683.db2.gz HNFQKRLUYSHAEV-HCXLOTKHSA-N -1 0 462.506 2.691 50 0 JFAARM COc1ccc2c(c1)c([C@@H](C(=O)[O-])[NH+]1CCN(Cc3ccc4c(c3)OCO4)CC1)cn2CCC(=O)[O-] ZINC000036358958 569772194 /nfs/dbraw/zinc/77/21/94/569772194.db2.gz OLKFOBNYBHUOBB-VWLOTQADSA-N -1 0 495.532 2.797 50 0 JFAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(CCc3ccncc3)CC2)c2ccc(Cl)cc21 ZINC000036360427 569772515 /nfs/dbraw/zinc/77/25/15/569772515.db2.gz CVGQHLRYGVVRLI-JOCHJYFZSA-N -1 0 456.930 2.760 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc(Br)cc4)no3)c=2c(=O)n1-c1ccccc1 ZINC000101086240 569782055 /nfs/dbraw/zinc/78/20/55/569782055.db2.gz CPANEGCQVCLYPI-HOTGVXAUSA-N -1 0 453.256 2.993 50 0 JFAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(C(C)C)cc4)c(=O)c2=3)cc1OC ZINC000101168408 569785686 /nfs/dbraw/zinc/78/56/86/569785686.db2.gz COHCLPJLICIBIM-SFTDATJTSA-N -1 0 451.483 2.759 50 0 JFAARM CCOc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(Cl)c4)c(=O)c2=3)cc1 ZINC000101168967 569785770 /nfs/dbraw/zinc/78/57/70/569785770.db2.gz XPDTYQLOHWYXAC-RBUKOAKNSA-N -1 0 457.874 2.679 50 0 JFAARM COc1cc(OC)cc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccccc5Cl)no4)c=3c2=O)c1 ZINC000101262228 569788304 /nfs/dbraw/zinc/78/83/04/569788304.db2.gz FLYJHLXZEKLKMA-ZWKOTPCHSA-N -1 0 468.857 2.901 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccccc5Cl)no4)c=3c2=O)cc1OC ZINC000101271703 569788627 /nfs/dbraw/zinc/78/86/27/569788627.db2.gz JPRHKWCBFXBGKZ-ROUUACIJSA-N -1 0 468.857 2.901 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)cc5)c(=O)c3=4)n2)cc1OC ZINC000101271014 569788645 /nfs/dbraw/zinc/78/86/45/569788645.db2.gz MUQXIPDIRIYWFS-OALUTQOASA-N -1 0 466.429 2.776 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Cl)cc5)no4)c=3c2=O)cc1OC ZINC000101272291 569788703 /nfs/dbraw/zinc/78/87/03/569788703.db2.gz FQHMTZKDHOTNNN-MSOLQXFVSA-N -1 0 468.857 2.901 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Cl)c5)no4)c=3c2=O)cc1OC ZINC000101277540 569788894 /nfs/dbraw/zinc/78/88/94/569788894.db2.gz KSPUHRDBKBCIPK-ROUUACIJSA-N -1 0 468.857 2.901 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Cl)c5)no4)c=3c2=O)cc1OC ZINC000101277544 569788926 /nfs/dbraw/zinc/78/89/26/569788926.db2.gz KSPUHRDBKBCIPK-ZWKOTPCHSA-N -1 0 468.857 2.901 50 0 JFAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Cl)cc4)c(=O)c2=3)cc1Cl ZINC000101387487 569795618 /nfs/dbraw/zinc/79/56/18/569795618.db2.gz YETHGPXLEZDVKA-ROUUACIJSA-N -1 0 478.292 2.943 50 0 JFAARM CCOC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(Cl)c4)c(=O)c2=3)cc1 ZINC000101389874 569795866 /nfs/dbraw/zinc/79/58/66/569795866.db2.gz ZALGRPWNNRCJGC-ZWKOTPCHSA-N -1 0 473.848 2.588 50 0 JFAARM CCOC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(Cl)c4)c(=O)c2=3)cc1 ZINC000101389878 569795906 /nfs/dbraw/zinc/79/59/06/569795906.db2.gz ZALGRPWNNRCJGC-QZTJIDSGSA-N -1 0 473.848 2.588 50 0 JFAARM COc1ccc(OC)c([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4cccc(Cl)c4)c3=O)=NN2C(C)=O)c1 ZINC000101455865 569797889 /nfs/dbraw/zinc/79/78/89/569797889.db2.gz ZXIMNKZZGSDNCR-SFHVURJKSA-N -1 0 484.896 2.600 50 0 JFAARM CCOc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4cccc(Cl)c4)c3=O)=NN2C(C)=O)cc1 ZINC000101456339 569798131 /nfs/dbraw/zinc/79/81/31/569798131.db2.gz FDXUDRFLZJYQHJ-IBGZPJMESA-N -1 0 468.897 2.981 50 0 JFAARM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c3=O)=NN2C(C)=O)cc1 ZINC000101456301 569798136 /nfs/dbraw/zinc/79/81/36/569798136.db2.gz WCGORYMRNQXAJY-GOSISDBHSA-N -1 0 454.870 2.591 50 0 JFAARM COc1ccccc1[C@H]1CC(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)=NN1C(C)=O ZINC000101456820 569798372 /nfs/dbraw/zinc/79/83/72/569798372.db2.gz XCTSDQKWROUDFQ-QGZVFWFLSA-N -1 0 454.870 2.591 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)C[C@@H]1c1cc(OC)ccc1OC ZINC000101765290 569804176 /nfs/dbraw/zinc/80/41/76/569804176.db2.gz CTGWWEJDAWDKQX-GOSISDBHSA-N -1 0 498.923 2.990 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000101765339 569804240 /nfs/dbraw/zinc/80/42/40/569804240.db2.gz RZZNRZPOROCQOH-MRXNPFEDSA-N -1 0 482.880 2.701 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000101765549 569804447 /nfs/dbraw/zinc/80/44/47/569804447.db2.gz NCCDTGLFPKYHEJ-KRWDZBQOSA-N -1 0 498.923 2.990 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@@H]1c1ccc(OC)cc1OC ZINC000101765576 569804486 /nfs/dbraw/zinc/80/44/86/569804486.db2.gz NBHNXNLVEIFARG-GOSISDBHSA-N -1 0 498.923 2.990 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)C[C@@H]1c1ccc(OC)cc1OC ZINC000101765462 569804545 /nfs/dbraw/zinc/80/45/45/569804545.db2.gz JUUYSMYHRDDHNK-HXUWFJFHSA-N -1 0 492.532 2.953 50 0 JFAARM COc1cc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c3=O)=NN2C)cc(OC)c1OC ZINC000101767448 569805049 /nfs/dbraw/zinc/80/50/49/569805049.db2.gz TZXRBNKJSXMBGU-INIZCTEOSA-N -1 0 486.912 2.692 50 0 JFAARM CCOc1ccc(N(Cc2nn3c([n-]2)nc(C)cc3=O)C(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000101802390 569805386 /nfs/dbraw/zinc/80/53/86/569805386.db2.gz ZRWYSGSEJCXBOE-UHFFFAOYSA-N -1 0 463.494 2.989 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1cccc(Cl)c1 ZINC000101893074 569807442 /nfs/dbraw/zinc/80/74/42/569807442.db2.gz GQMMOKAIFGAGJS-SJORKVTESA-N -1 0 452.814 2.612 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(OC)c5)c(=O)c3=4)n2)cc1OC ZINC000101893311 569807565 /nfs/dbraw/zinc/80/75/65/569807565.db2.gz GHLXTXXRPZADAO-WOJBJXKFSA-N -1 0 478.465 2.646 50 0 JFAARM CC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4cccc(Br)c4)c(=O)c2=3)cc1 ZINC000102000290 569808817 /nfs/dbraw/zinc/80/88/17/569808817.db2.gz YKBYLLJCTOVQHU-ROUUACIJSA-N -1 0 470.283 2.584 50 0 JFAARM Cc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1 ZINC000103773842 569838076 /nfs/dbraw/zinc/83/80/76/569838076.db2.gz ZCRBSTDFBGWFIU-FIKGOQFSSA-N -1 0 460.552 2.739 50 0 JFAARM O=C([O-])CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3cccnc3)[C@@H]2C1=O ZINC000239425971 570051912 /nfs/dbraw/zinc/05/19/12/570051912.db2.gz VODJFQRTEAQHSN-MRMRDUCNSA-N -1 0 499.614 2.950 50 0 JFAARM Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N[C@@H](C)C(=O)[O-])S3)[C@H](c3ccc(O)cc3)C2)cc1 ZINC000252494746 570082147 /nfs/dbraw/zinc/08/21/47/570082147.db2.gz ODNWPTRWKQYMAO-GKCIPKSASA-N -1 0 480.546 2.829 50 0 JFAARM COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)cc1OC ZINC000002316364 194159626 /nfs/dbraw/zinc/15/96/26/194159626.db2.gz AOAVWQLHIOCLOZ-UHFFFAOYSA-N -1 0 476.536 2.928 50 0 JFAARM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C1=O ZINC000003005570 194200508 /nfs/dbraw/zinc/20/05/08/194200508.db2.gz XUATZVMWSSHBTJ-VAENJDROSA-N -1 0 488.312 2.909 50 0 JFAARM CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000003173207 194234275 /nfs/dbraw/zinc/23/42/75/194234275.db2.gz FKKLRNNUCLFXQA-UHFFFAOYSA-N -1 0 489.579 2.560 50 0 JFAARM COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(C(=O)[O-])c3)cc2)cc1 ZINC000003298583 194271441 /nfs/dbraw/zinc/27/14/41/194271441.db2.gz CWAGXDACWXJOBC-UHFFFAOYSA-N -1 0 462.505 2.995 50 0 JFAARM CCCC(=O)N[C@@](Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)(C(=O)OCC)C(F)(F)F ZINC000003957229 194367322 /nfs/dbraw/zinc/36/73/22/194367322.db2.gz MNOGMFLPLKYZKH-SFHVURJKSA-N -1 0 492.476 2.934 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCOCC2)cc1C(=O)N1CCCCC1 ZINC000009191856 194587171 /nfs/dbraw/zinc/58/71/71/194587171.db2.gz BBHYDFJDMBOMLV-UHFFFAOYSA-N -1 0 487.578 2.595 50 0 JFAARM CN(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)S(=O)(=O)/C=C/c1ccccc1 ZINC000009711794 194904937 /nfs/dbraw/zinc/90/49/37/194904937.db2.gz ZMLBYWXGBNPTTP-SDNWHVSQSA-N -1 0 492.604 2.815 50 0 JFAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(C(C)C)cc4)c(=O)c2=3)cc1OC ZINC000009836062 194987173 /nfs/dbraw/zinc/98/71/73/194987173.db2.gz COHCLPJLICIBIM-NHCUHLMSSA-N -1 0 451.483 2.759 50 0 JFAARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1)NC(=O)NC1CCCC1 ZINC000012605477 195050888 /nfs/dbraw/zinc/05/08/88/195050888.db2.gz ZPBZCJJEGKRYGJ-UHFFFAOYSA-N -1 0 463.487 2.552 50 0 JFAARM CC[C@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000012891288 195173042 /nfs/dbraw/zinc/17/30/42/195173042.db2.gz WEDOAJAGPMLNBD-CBVHJVASSA-N -1 0 478.615 2.917 50 0 biogenic JFAARM O=C([O-])[C@@H](c1c2ccccc2[nH]c1-c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000020676389 195200742 /nfs/dbraw/zinc/20/07/42/195200742.db2.gz YCAMCBNYLMYSAY-FDDCHVKYSA-N -1 0 453.564 2.765 50 0 JFAARM O=C([O-])[C@@H](c1c2ccccc2[nH]c1-c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000020676381 195200757 /nfs/dbraw/zinc/20/07/57/195200757.db2.gz YCAMCBNYLMYSAY-WZONZLPQSA-N -1 0 453.564 2.765 50 0 JFAARM CC(=O)N1CCOc2ccc(S(=O)(=O)N[C@H](CC(=O)[O-])c3cccc(Br)c3)cc21 ZINC000020936263 195252783 /nfs/dbraw/zinc/25/27/83/195252783.db2.gz LUZYTQWTQHZURR-MRXNPFEDSA-N -1 0 483.340 2.689 50 0 JFAARM COc1cc([C@@H]2N[C@H](C(=O)[O-])Cc3[nH]cnc32)cc(Br)c1OCc1ccccn1 ZINC000021146888 195281273 /nfs/dbraw/zinc/28/12/73/195281273.db2.gz NTPRRGGLUNZPLV-RDJZCZTQSA-N -1 0 459.300 2.843 50 0 JFAARM O=C(Nc1ccc(N2CCCC2)nc1)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000021143558 195281339 /nfs/dbraw/zinc/28/13/39/195281339.db2.gz UTUKOAKOBHXUBB-UHFFFAOYSA-N -1 0 478.534 2.905 50 0 JFAARM COC(=O)c1cc(S(=O)(=O)[N-]c2cnn(Cc3cccnc3)c2)ccc1Br ZINC000058209174 195373577 /nfs/dbraw/zinc/37/35/77/195373577.db2.gz QEKWBBTYEPVDKP-UHFFFAOYSA-N -1 0 451.302 2.676 50 0 JFAARM Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2ccc(-c3cccc(C(=O)[O-])c3)o2)o1 ZINC000096221904 129996595 /nfs/dbraw/zinc/99/65/95/129996595.db2.gz PANHXTODSFYSQK-QGZVFWFLSA-N -1 0 453.447 2.993 50 0 biogenic JFAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3C(=O)[O-])c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000002164181 517672163 /nfs/dbraw/zinc/67/21/63/517672163.db2.gz UNUUULYAHDVTJN-FBHQFGEZSA-N -1 0 492.553 2.895 50 0 JFAARM CC(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccc(F)cc4)ccc3n2)CC1 ZINC000033260638 519707333 /nfs/dbraw/zinc/70/73/33/519707333.db2.gz YISSCLBKARAOAO-UHFFFAOYSA-N -1 0 493.539 2.971 50 0 JFAARM CCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000004101155 520383948 /nfs/dbraw/zinc/38/39/48/520383948.db2.gz AXESEUREIPMIEK-JNCYCUAHSA-N -1 0 450.491 2.819 50 0 JFAARM COc1cc(NC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)c(C(=O)[O-])cc1OC ZINC000008584822 522676218 /nfs/dbraw/zinc/67/62/18/522676218.db2.gz BFFNYEWFUMGJON-UHFFFAOYSA-N -1 0 451.361 2.713 50 0 aggregator JFAARM COc1ccc(CCNC(=O)Cn2c([O-])nc3c(-c4ccccc4F)c[nH]c3c2=O)cc1OC ZINC000033038085 523960773 /nfs/dbraw/zinc/96/07/73/523960773.db2.gz NEVWKLFTQJTTDS-UHFFFAOYSA-N -1 0 466.469 2.612 50 0 JFAARM Cc1cccc(C(=O)Nc2ccc(N3CCN(CC(=O)NC(C)(C)C)CC3)c(C(=O)[O-])c2)c1 ZINC000033078807 524217438 /nfs/dbraw/zinc/21/74/38/524217438.db2.gz RVMSPVFLQIPPFK-UHFFFAOYSA-N -1 0 452.555 2.982 50 0 JFAARM C[C@@H](C(=O)Nc1sc2c(c1C(=O)[O-])CC[C@@H](C)C2)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000014122822 524287609 /nfs/dbraw/zinc/28/76/09/524287609.db2.gz VUZNEDKEXPIYJT-KGLIPLIRSA-N -1 0 497.664 2.966 50 0 JFAARM COc1ccccc1CNC(=O)CSc1ncc(S(=O)(=O)c2ccc(C)c(Cl)c2)c(=O)[n-]1 ZINC000008609602 524465210 /nfs/dbraw/zinc/46/52/10/524465210.db2.gz CHIIKGKPQMCWHO-UHFFFAOYSA-N -1 0 493.994 2.982 50 0 JFAARM C[C@@H]1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CC5)CC4)cc3c(C(=O)[O-])c2C1 ZINC000020355698 524732244 /nfs/dbraw/zinc/73/22/44/524732244.db2.gz YFSHENQWAYAMCV-CQSZACIVSA-N -1 0 471.579 2.737 50 0 JFAARM Cc1cccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)NC(C)(C)C)CC3)c(C(=O)[O-])c2)c1 ZINC000033253216 524807103 /nfs/dbraw/zinc/80/71/03/524807103.db2.gz HBIIPDJVRKTMCO-UHFFFAOYSA-N -1 0 488.610 2.531 50 0 JFAARM COc1ccc([C@@H](CNC(=O)CCn2c(=O)c3ccccc3[n-]c2=S)N2CCOCC2)cc1OC ZINC000022702961 525181818 /nfs/dbraw/zinc/18/18/18/525181818.db2.gz PGMQQVDGOFWCJV-HXUWFJFHSA-N -1 0 498.605 2.656 50 0 JFAARM CS(=O)(=O)c1ccc(N2C[C@H](c3nnc([N-]C(=O)c4ccc(Br)o4)o3)CC2=O)cc1 ZINC000033291453 525254097 /nfs/dbraw/zinc/25/40/97/525254097.db2.gz OZWNDKIQGDSBJE-SNVBAGLBSA-N -1 0 495.311 2.601 50 0 JFAARM Cc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002138193 526150333 /nfs/dbraw/zinc/15/03/33/526150333.db2.gz KVDDDSCQLKBLQF-ZUOKHONESA-N -1 0 450.447 2.868 50 0 biogenic JFAARM Cc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3)n2C)cc1 ZINC000008442133 526171624 /nfs/dbraw/zinc/17/16/24/526171624.db2.gz ZRHJYFDMPHRWJJ-UHFFFAOYSA-N -1 0 453.524 2.525 50 0 JFAARM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCNC(=O)N1CCn2c3ccccc3nc21 ZINC000008791867 526306118 /nfs/dbraw/zinc/30/61/18/526306118.db2.gz UNZSAFZOTFGIQH-FQEVSTJZSA-N -1 0 479.537 2.644 50 0 biogenic JFAARM Cc1oc2c(cc3c(C)c(CC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)c(=O)oc3c2C)c1C ZINC000002114600 526779069 /nfs/dbraw/zinc/77/90/69/526779069.db2.gz KZIQZVDQQZILKA-FQEVSTJZSA-N -1 0 456.495 2.657 50 0 biogenic JFAARM O=C(c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(Cc2ccccc2)CC1 ZINC000022620527 526806489 /nfs/dbraw/zinc/80/64/89/526806489.db2.gz YVBQOOLPHHRCSY-UHFFFAOYSA-N -1 0 491.573 2.615 50 0 JFAARM Cc1sc(-c2noc(C(=O)N3CCOCC3)n2)cc1S(=O)(=O)[N-]c1ccc(F)c(F)c1 ZINC000065097745 526865574 /nfs/dbraw/zinc/86/55/74/526865574.db2.gz DGPYQNWDABKYHK-UHFFFAOYSA-N -1 0 470.479 2.658 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1ccccc1 ZINC000049002642 527119490 /nfs/dbraw/zinc/11/94/90/527119490.db2.gz VKYGBRBUGZDWPM-JKSUJKDBSA-N -1 0 453.256 2.993 50 0 JFAARM O=C(Nc1ccc2c(c1)OCO2)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000014898400 527290795 /nfs/dbraw/zinc/29/07/95/527290795.db2.gz LVSMLPWUMNWWHO-UHFFFAOYSA-N -1 0 467.459 2.799 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2)nc(OC)n1 ZINC000000839081 553792882 /nfs/dbraw/zinc/79/28/82/553792882.db2.gz JQGMWCQCKJZBNT-UHFFFAOYSA-N -1 0 474.495 2.564 50 0 JFAARM CC(C)[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N1C(=O)c2ccccc2C1=O ZINC000000921081 553853945 /nfs/dbraw/zinc/85/39/45/553853945.db2.gz IMQLRZJKUIZJGQ-LJQANCHMSA-N -1 0 479.518 2.537 50 0 JFAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1 ZINC000000949251 553880269 /nfs/dbraw/zinc/88/02/69/553880269.db2.gz UXMOQMMSTDGLKR-UHFFFAOYSA-N -1 0 452.448 2.645 50 0 JFAARM Cc1c2cc3c(cc2oc(=O)c1CCC(=O)NCC(=O)NCC(=O)[O-])occ3-c1ccccc1 ZINC000002100521 554042401 /nfs/dbraw/zinc/04/24/01/554042401.db2.gz NCKOMHLIYXBDNG-UHFFFAOYSA-N -1 0 462.458 2.764 50 0 biogenic JFAARM Cc1c2occ(-c3ccccc3)c2cc2c(C)c(CC(=O)NCC(=O)NCC(=O)[O-])c(=O)oc12 ZINC000002107427 554047335 /nfs/dbraw/zinc/04/73/35/554047335.db2.gz ZFSPODLBRILYGJ-UHFFFAOYSA-N -1 0 462.458 2.683 50 0 biogenic JFAARM Cc1cc(O)c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1 ZINC000002129336 554059608 /nfs/dbraw/zinc/05/96/08/554059608.db2.gz BXYVUWUDWGNRHN-GOSISDBHSA-N -1 0 450.447 2.657 50 0 biogenic JFAARM COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1OC ZINC000002135653 554061741 /nfs/dbraw/zinc/06/17/41/554061741.db2.gz IUJYACJHDPWKMS-IBGZPJMESA-N -1 0 480.473 2.660 50 0 biogenic JFAARM COc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)cc1 ZINC000002135887 554062091 /nfs/dbraw/zinc/06/20/91/554062091.db2.gz PXFLOTDQJANDPH-UHFFFAOYSA-N -1 0 476.536 2.684 50 0 JFAARM O=C([O-])C=CC(=O)N(CCc1ccccc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000002286850 554133416 /nfs/dbraw/zinc/13/34/16/554133416.db2.gz SQSHECBEQUHKAL-DOJUMQAQSA-N -1 0 471.307 2.793 50 0 JFAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)c(F)c2)cc1 ZINC000002386227 554177575 /nfs/dbraw/zinc/17/75/75/554177575.db2.gz MSFRWJFIJLRULC-UHFFFAOYSA-N -1 0 479.490 2.691 50 0 JFAARM O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[n-]1)Nc1ccc2c(c1)OCCO2 ZINC000002693939 554291584 /nfs/dbraw/zinc/29/15/84/554291584.db2.gz UQKPVQCLEHEBMC-UHFFFAOYSA-N -1 0 493.950 2.758 50 0 JFAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C)cc3)[n-]c2=O)cc1OC ZINC000002712601 554298138 /nfs/dbraw/zinc/29/81/38/554298138.db2.gz HKKHGJULNDSKDU-UHFFFAOYSA-N -1 0 469.523 2.661 50 0 JFAARM COCCn1c(=O)c2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2[n-]c1=S ZINC000003051883 554424533 /nfs/dbraw/zinc/42/45/33/554424533.db2.gz FVGUBOJXXQHXGK-UHFFFAOYSA-N -1 0 458.971 2.947 50 0 JFAARM Cc1c2cc3c(cc2oc(=O)c1CC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])OC1(CCCCC1)CC3 ZINC000008765278 554665850 /nfs/dbraw/zinc/66/58/50/554665850.db2.gz SVWSDCMKKYMTDT-IBGZPJMESA-N -1 0 499.564 2.690 50 0 biogenic JFAARM CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000008876524 554771640 /nfs/dbraw/zinc/77/16/40/554771640.db2.gz QWVAITJJHSCVDY-AYMMHLMVSA-N -1 0 475.611 2.791 50 0 biogenic JFAARM CC[C@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000008877934 554773608 /nfs/dbraw/zinc/77/36/08/554773608.db2.gz WEDOAJAGPMLNBD-FXECBMLZSA-N -1 0 478.615 2.917 50 0 biogenic JFAARM Cc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc1 ZINC000008893159 554781605 /nfs/dbraw/zinc/78/16/05/554781605.db2.gz ZCRBSTDFBGWFIU-LLGFUMIMSA-N -1 0 460.552 2.739 50 0 JFAARM CC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000009087526 554889512 /nfs/dbraw/zinc/88/95/12/554889512.db2.gz UXIIJUVUZYTBCC-SFTDATJTSA-N -1 0 489.613 2.977 50 0 JFAARM COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)c(OC)c1OC ZINC000009129937 554928611 /nfs/dbraw/zinc/92/86/11/554928611.db2.gz WJAJGFVFAHBDFN-VBHSOAQHSA-N -1 0 460.430 2.878 50 0 JFAARM CCOc1ccc(OCC)c([N-]S(=O)(=O)c2ccc3c(c2)N(CC(=O)OC)C(=O)CS3)c1 ZINC000009153238 554942418 /nfs/dbraw/zinc/94/24/18/554942418.db2.gz YMLUHUYWINELKY-UHFFFAOYSA-N -1 0 480.564 2.897 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@H]2CCCO2)cc1C(=O)N1CCCC1 ZINC000009191852 554964230 /nfs/dbraw/zinc/96/42/30/554964230.db2.gz WUIJLADZVNIAOG-QGZVFWFLSA-N -1 0 487.578 2.641 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc(OC)c1 ZINC000009226106 554998756 /nfs/dbraw/zinc/99/87/56/554998756.db2.gz MBTISRBPCGLXGJ-UHFFFAOYSA-N -1 0 483.502 2.704 50 0 JFAARM Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCC(=O)[O-])c(Br)c3)C2=O)cc1 ZINC000009262320 555037072 /nfs/dbraw/zinc/03/70/72/555037072.db2.gz XVNRNJUMQSHMML-CXUHLZMHSA-N -1 0 488.294 2.752 50 0 JFAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009330726 555100863 /nfs/dbraw/zinc/10/08/63/555100863.db2.gz WQEIPNVUCRYBFD-OREJSRFESA-N -1 0 462.506 2.570 50 0 biogenic JFAARM C[C@@H](NC(N)=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000009493894 555276778 /nfs/dbraw/zinc/27/67/78/555276778.db2.gz RAKYULXOIJWUAI-SECBINFHSA-N -1 0 475.752 2.899 50 0 JFAARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nnnn1-c1cccc(Cl)c1 ZINC000013399832 555395514 /nfs/dbraw/zinc/39/55/14/555395514.db2.gz YASVCONRABCBFN-QGZVFWFLSA-N -1 0 456.915 2.701 50 0 JFAARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 ZINC000013414127 555397247 /nfs/dbraw/zinc/39/72/47/555397247.db2.gz UJXZVUXLZVYLQX-MRXNPFEDSA-N -1 0 466.475 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CCCNC(=O)CN1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)c(C(=O)[O-])c2)CC1 ZINC000064590292 569621245 /nfs/dbraw/zinc/62/12/45/569621245.db2.gz CQSSMUWJDBPFLU-UHFFFAOYSA-N -1 0 458.946 2.939 50 0 JFAARM CCOc1ccc(-c2nnc(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)[n-]2)cc1OC ZINC000034766342 569658500 /nfs/dbraw/zinc/65/85/00/569658500.db2.gz GUTGIETZIVBTPW-UHFFFAOYSA-N -1 0 452.467 2.629 50 0 JFAARM CCOCCOc1ccc(-c2nnc(CCC(=O)NCCOc3ccccc3)c(=O)[n-]2)cc1OC ZINC000034766982 569658628 /nfs/dbraw/zinc/65/86/28/569658628.db2.gz KIKXMISVJXWFBI-UHFFFAOYSA-N -1 0 482.537 2.796 50 0 JFAARM Cc1cc(C)c([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)cs2)c(C)c1 ZINC000065097542 569661435 /nfs/dbraw/zinc/66/14/35/569661435.db2.gz RCXKRAWRNHEAHR-UHFFFAOYSA-N -1 0 462.553 2.997 50 0 JFAARM CC(=O)c1cccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)sc2C)c1 ZINC000065097727 569661565 /nfs/dbraw/zinc/66/15/65/569661565.db2.gz JATPOPBVQZHQCO-UHFFFAOYSA-N -1 0 476.536 2.582 50 0 JFAARM Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2 ZINC000065116604 569666516 /nfs/dbraw/zinc/66/65/16/569666516.db2.gz QIQVIHIUYVYOOP-UHFFFAOYSA-N -1 0 476.536 2.915 50 0 JFAARM CC(=O)c1cccc([N-]S(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCOCC4)s3)n(C)c2)c1 ZINC000065137578 569668544 /nfs/dbraw/zinc/66/85/44/569668544.db2.gz RVKHHSRIQIXJRM-UHFFFAOYSA-N -1 0 488.591 2.933 50 0 JFAARM Cc1ccccc1CN1CCN(C(=O)c2sccc2S(=O)(=O)[N-]c2cnn(C)c2)CC1 ZINC000065552250 569675884 /nfs/dbraw/zinc/67/58/84/569675884.db2.gz CXWUMQMRVLNEJZ-UHFFFAOYSA-N -1 0 459.597 2.549 50 0 JFAARM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CCN(c3ccccc3Br)C2=O)cc1 ZINC000072270780 569701213 /nfs/dbraw/zinc/70/12/13/569701213.db2.gz OIWJOPXSSDFCOG-HNNXBMFYSA-N -1 0 465.325 2.510 50 0 JFAARM COc1ccc(N(Cc2nn3c([n-]2)nc(C)cc3=O)C(=O)Cc2ccc(OC)c(OC)c2)cc1 ZINC000086066707 569717569 /nfs/dbraw/zinc/71/75/69/569717569.db2.gz WMOZSFTYNRHDBL-UHFFFAOYSA-N -1 0 463.494 2.528 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(C(F)(F)F)c4)c=3c2=O)cc1OC ZINC000095481453 569724775 /nfs/dbraw/zinc/72/47/75/569724775.db2.gz VGIKSWBCMOKSBF-MSOLQXFVSA-N -1 0 477.399 2.655 50 0 JFAARM CC(C)NS(=O)(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Oc1cc(C(=O)[O-])nn1C ZINC000095841251 569728820 /nfs/dbraw/zinc/72/88/20/569728820.db2.gz KMHWDBXUBNRCJL-UHFFFAOYSA-N -1 0 452.533 2.972 50 0 JFAARM CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(C(=O)[O-])c2)c(OC)c(OC)c1OC ZINC000096564583 569741287 /nfs/dbraw/zinc/74/12/87/569741287.db2.gz GYVNJCQMBZOEFB-UHFFFAOYSA-N -1 0 466.512 2.693 50 0 JFAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1ccc(F)cc1F ZINC000100033104 569751662 /nfs/dbraw/zinc/75/16/62/569751662.db2.gz USBVFYPXECYYGT-HOTGVXAUSA-N -1 0 464.226 2.659 50 0 JFAARM O=C([O-])/C=C/C(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[NH+]1CCN(Cc2ccccc2)CC1 ZINC000036352826 569771394 /nfs/dbraw/zinc/77/13/94/569771394.db2.gz VOBCVHIFNRBGJW-KDLSMAQYSA-N -1 0 462.506 2.691 50 0 JFAARM COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(C(=O)OC(C)(C)C)CC1)cn2CCC(=O)[O-] ZINC000036352795 569771433 /nfs/dbraw/zinc/77/14/33/569771433.db2.gz LACDDPIVJQFDKL-HXUWFJFHSA-N -1 0 461.515 2.803 50 0 JFAARM COc1cccc(N2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4ccc(NC(=O)CCC(=O)[O-])cc43)CC2)c1 ZINC000036355048 569771797 /nfs/dbraw/zinc/77/17/97/569771797.db2.gz FUOJVSKFYMCTSH-XMMPIXPASA-N -1 0 480.521 2.928 50 0 JFAARM O=C([O-])Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(Cc3ccccn3)CC2)c2ccc(Br)cc21 ZINC000036359578 569772411 /nfs/dbraw/zinc/77/24/11/569772411.db2.gz OJWLDIFPTZYIEO-NRFANRHFSA-N -1 0 487.354 2.827 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1ccc(Br)cc1 ZINC000101076272 569781723 /nfs/dbraw/zinc/78/17/23/569781723.db2.gz BQLFTQCAGZLWGK-IRXDYDNUSA-N -1 0 497.265 2.721 50 0 JFAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1cc(F)ccc1F ZINC000101165720 569785522 /nfs/dbraw/zinc/78/55/22/569785522.db2.gz LCYOPIJCGPQTQP-HOTGVXAUSA-N -1 0 464.226 2.659 50 0 JFAARM CCc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)cc1 ZINC000101165755 569785544 /nfs/dbraw/zinc/78/55/44/569785544.db2.gz LIIFZHXQRFJENU-ZWKOTPCHSA-N -1 0 456.300 2.943 50 0 JFAARM CCOc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(Cl)c4)c(=O)c2=3)cc1 ZINC000101168972 569785754 /nfs/dbraw/zinc/78/57/54/569785754.db2.gz XPDTYQLOHWYXAC-OALUTQOASA-N -1 0 457.874 2.679 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4c(C)cc(C)cc4C)c=3c2=O)cc1OC ZINC000101169974 569785866 /nfs/dbraw/zinc/78/58/66/569785866.db2.gz DLRLJOYQLCQUEJ-SFTDATJTSA-N -1 0 451.483 2.561 50 0 JFAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc6c(c5)OCO6)no4)c=3c2=O)cc1Cl ZINC000101262462 569788359 /nfs/dbraw/zinc/78/83/59/569788359.db2.gz WWJKJULGRIVEIR-QZTJIDSGSA-N -1 0 466.841 2.921 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(F)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101272401 569788783 /nfs/dbraw/zinc/78/87/83/569788783.db2.gz RBPSDZAAVKSKKC-QZTJIDSGSA-N -1 0 470.392 2.525 50 0 JFAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(OC)c(OC)c5)no4)c=3c2=O)cc1 ZINC000101272687 569788808 /nfs/dbraw/zinc/78/88/08/569788808.db2.gz DEHDTLGJELHDDF-PMACEKPBSA-N -1 0 478.465 2.646 50 0 JFAARM Cc1ccc(C(=O)OC[C@@H]2O[C@H](N3CN(C)C(=O)[N-]C3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000101361739 569794426 /nfs/dbraw/zinc/79/44/26/569794426.db2.gz JTNALILFYYPTFU-ACRUOGEOSA-N -1 0 481.505 2.835 50 0 JFAARM CCOc1ccccc1[C@H]1CC(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)=NN1C(C)=O ZINC000101456873 569798409 /nfs/dbraw/zinc/79/84/09/569798409.db2.gz YVYQJJYIFAWLAO-GOSISDBHSA-N -1 0 468.897 2.981 50 0 JFAARM CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O ZINC000101764890 569803982 /nfs/dbraw/zinc/80/39/82/569803982.db2.gz NLAMEHNOJDWPIO-HNNXBMFYSA-N -1 0 463.332 2.893 50 0 JFAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@H]1c1cc(OC)ccc1OC ZINC000101764964 569804008 /nfs/dbraw/zinc/80/40/08/569804008.db2.gz SHPBJBRMWFVDEE-SFHVURJKSA-N -1 0 470.526 2.852 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)C[C@@H]1c1ccc(OC)cc1 ZINC000101765258 569804288 /nfs/dbraw/zinc/80/42/88/569804288.db2.gz QVDSBJJTOXMAMC-GOSISDBHSA-N -1 0 468.897 2.981 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1cccc(Cl)c1 ZINC000101893071 569807472 /nfs/dbraw/zinc/80/74/72/569807472.db2.gz GQMMOKAIFGAGJS-IRXDYDNUSA-N -1 0 452.814 2.612 50 0 JFAARM COc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2cccc(F)c2)n(C)c(=O)c(=O)n3C)cc1 ZINC000102513068 569813747 /nfs/dbraw/zinc/81/37/47/569813747.db2.gz KRFZPPHKELNMNS-UHFFFAOYSA-N -1 0 485.493 2.978 50 0 JFAARM O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)[N-]c2cnn(C[C@H]3CCCO3)c2)cc1 ZINC000040135035 569817156 /nfs/dbraw/zinc/81/71/56/569817156.db2.gz FNWMJHCNDPKSSK-CQSZACIVSA-N -1 0 470.338 2.716 50 0 JFAARM COc1ccc(NS(=O)(=O)c2cccc(NC(=O)C([O-])=C3C(=O)Nc4ccccc43)c2)cc1 ZINC000103242718 569834021 /nfs/dbraw/zinc/83/40/21/569834021.db2.gz DQKNUDINAHVWCS-FQEVSTJZSA-N -1 0 465.487 2.740 50 0 JFAARM Cc1nn(-c2nc(C)cc(C)n2)cc1[C@@H]1NC(=O)N[C@](O)(C(F)(F)F)C1=C([O-])c1cccs1 ZINC000106213547 569853932 /nfs/dbraw/zinc/85/39/32/569853932.db2.gz MPMDJUQTBAWEAP-YZVOILCLSA-N -1 0 480.472 2.753 50 0 JFAARM COc1cc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)ccc1OCC(=O)[O-] ZINC000218166883 569882950 /nfs/dbraw/zinc/88/29/50/569882950.db2.gz OLWJIJLMSRDURX-BFUOFWGJSA-N -1 0 477.539 2.553 50 0 JFAARM COc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)ccc1OCC(=O)[O-] ZINC000218166800 569882977 /nfs/dbraw/zinc/88/29/77/569882977.db2.gz OLWJIJLMSRDURX-YJYMSZOUSA-N -1 0 477.539 2.553 50 0 JFAARM O=C1[N-]C(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@H]32)C(=O)N1CCc1ccccc1 ZINC000229977122 570042925 /nfs/dbraw/zinc/04/29/25/570042925.db2.gz CLZFNFFFJBOKQT-DCFHFQCYSA-N -1 0 485.544 2.512 50 0 JFAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(Br)cc3)[C@@H]2C1=O ZINC000238881843 570047144 /nfs/dbraw/zinc/04/71/44/570047144.db2.gz BKXAIHBEWJHDDZ-OWQURJOFSA-N -1 0 521.414 2.757 50 0 JFAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000238899359 570047275 /nfs/dbraw/zinc/04/72/75/570047275.db2.gz FXXPMNMDMFDBKP-SAOCDVCDSA-N -1 0 476.963 2.648 50 0 JFAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H]3SC2=NC(=O)SC2[C@@H]1c1ccc(N(C)C)cc1 ZINC000251530086 570079430 /nfs/dbraw/zinc/07/94/30/570079430.db2.gz FBHZBLHSTRRTPG-QEQVESMCSA-N -1 0 499.614 2.861 50 0 JFAARM CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(=O)[O-])cc3)c(=O)n2[C@@H]1c1cccs1 ZINC000252669531 570091750 /nfs/dbraw/zinc/09/17/50/570091750.db2.gz HUCCSZUDZVGQKO-GOSISDBHSA-N -1 0 454.529 2.558 50 0 JFAARM CC(C)[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000252693321 570094585 /nfs/dbraw/zinc/09/45/85/570094585.db2.gz CFHPYBICEFNNRW-BRSBDYLESA-N -1 0 455.596 2.684 50 0 biogenic JFAARM C[C@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C ZINC000253497644 570100341 /nfs/dbraw/zinc/10/03/41/570100341.db2.gz RFDAIACWWDREDC-GNQFAWCXSA-N -1 0 465.631 2.565 50 0 endogenous,in-man JFAARM C[C@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000253615013 570104962 /nfs/dbraw/zinc/10/49/62/570104962.db2.gz RFDAIACWWDREDC-JCMFXLNCSA-N -1 0 465.631 2.565 50 0 JFAARM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000254627603 570106093 /nfs/dbraw/zinc/10/60/93/570106093.db2.gz SSMZZDNBUVUSOF-UHFFFAOYSA-N -1 0 461.931 2.552 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)COc3cc(C)ccc3C)cc2)nc(OC)n1 ZINC000000675065 193890991 /nfs/dbraw/zinc/89/09/91/193890991.db2.gz JWDHSFKLZCZAKN-UHFFFAOYSA-N -1 0 472.523 2.929 50 0 JFAARM COc1ccc(CCNC(=O)COC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2O)cc1 ZINC000003220260 194241949 /nfs/dbraw/zinc/24/19/49/194241949.db2.gz NLJOFXPJBZNCKQ-UHFFFAOYSA-N -1 0 490.559 2.779 50 0 JFAARM CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)[O-] ZINC000003812306 194361641 /nfs/dbraw/zinc/36/16/41/194361641.db2.gz UWWDHYUMIORJTA-HSQYWUDLSA-N -1 0 498.576 2.584 50 0 fda JFAARM O=C([O-])CCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 ZINC000006975153 194436621 /nfs/dbraw/zinc/43/66/21/194436621.db2.gz JHPOMIOTXYHFPO-YBEGLDIGSA-N -1 0 475.295 2.930 50 0 JFAARM CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009058677 194516888 /nfs/dbraw/zinc/51/68/88/194516888.db2.gz QEUQCYFCAJLSKJ-LEWJYISDSA-N -1 0 462.506 2.983 50 0 biogenic JFAARM O=C([O-])c1ccccc1NC(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000009096536 194528206 /nfs/dbraw/zinc/52/82/06/194528206.db2.gz ZRGYGKYDFGCROA-UHFFFAOYSA-N -1 0 466.523 2.881 50 0 JFAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(F)c4)c(=O)c2=3)cc1Cl ZINC000009675255 194881498 /nfs/dbraw/zinc/88/14/98/194881498.db2.gz GNKRMIOVIMOWFN-MSOLQXFVSA-N -1 0 479.827 2.567 50 0 JFAARM O=C([O-])C1(c2ccccc2)CCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1 ZINC000009728371 194926035 /nfs/dbraw/zinc/92/60/35/194926035.db2.gz DOSTUPZCTHJQDE-UHFFFAOYSA-N -1 0 462.593 2.794 50 0 JFAARM CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000009944319 195030502 /nfs/dbraw/zinc/03/05/02/195030502.db2.gz XAIUJEYCOZQRRR-UHFFFAOYSA-N -1 0 457.487 2.796 50 0 JFAARM O=C([O-])COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000012628165 195060651 /nfs/dbraw/zinc/06/06/51/195060651.db2.gz KVZMBJZJIFMVGK-IDUWFGFVSA-N -1 0 456.432 2.554 50 0 JFAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CN3c4ccccc4OCCC3=O)cc2)nc(C)n1 ZINC000012766078 195113721 /nfs/dbraw/zinc/11/37/21/195113721.db2.gz HSSIFOWPUOLHMO-UHFFFAOYSA-N -1 0 481.534 2.648 50 0 JFAARM CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O)C(=O)[O-] ZINC000012877921 195167087 /nfs/dbraw/zinc/16/70/87/195167087.db2.gz KDMLCMAVOWBBFJ-UTYJRJGLSA-N -1 0 468.554 2.844 50 0 biogenic JFAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)NCCCN2CCCC2=O)c1 ZINC000012905929 195179602 /nfs/dbraw/zinc/17/96/02/195179602.db2.gz UYLGKUYKQVCECW-UHFFFAOYSA-N -1 0 465.959 2.892 50 0 JFAARM COC(=O)c1ccc(F)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)c1 ZINC000058003507 195361685 /nfs/dbraw/zinc/36/16/85/195361685.db2.gz IWEBRCUQBACHAF-CQSZACIVSA-N -1 0 470.544 2.834 50 0 JFAARM Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)[N-]c3ccccc3Oc3ccccc3Cl)cnc21 ZINC000058300448 195376379 /nfs/dbraw/zinc/37/63/79/195376379.db2.gz VWUAVYCQLDAMMP-UHFFFAOYSA-N -1 0 458.883 2.868 50 0 JFAARM CC(C)NS(=O)(=O)c1cc(NC(=O)c2ccc(F)cc2)ccc1Oc1cc(C(=O)[O-])nn1C ZINC000095545886 129907527 /nfs/dbraw/zinc/90/75/27/129907527.db2.gz IALLEAHVLXGULV-UHFFFAOYSA-N -1 0 476.486 2.989 50 0 JFAARM O=C([O-])[C@@H](Cc1c[nH]c2cc(F)ccc12)NS(=O)(=O)c1ccc(I)cc1 ZINC000095921854 129929543 /nfs/dbraw/zinc/92/95/43/129929543.db2.gz QAEUTXHTYZENDP-MRXNPFEDSA-N -1 0 488.278 2.886 50 0 JFAARM Cn1nc(C(=O)[O-])cc1Oc1ccc(NC(=O)c2ccco2)cc1S(=O)(=O)NC(C)(C)C ZINC000096317640 130061711 /nfs/dbraw/zinc/06/17/11/130061711.db2.gz ZEMRSMNQWLNIKQ-UHFFFAOYSA-N -1 0 462.484 2.833 50 0 JFAARM COCCNS(=O)(=O)c1cc(NC(=O)C(C)C)ccc1Oc1c(C)c(C(=O)[O-])nn1C(C)(C)C ZINC000096317723 130062017 /nfs/dbraw/zinc/06/20/17/130062017.db2.gz AAVNXTDMIKFCPM-UHFFFAOYSA-N -1 0 496.586 2.956 50 0 JFAARM CC(C)(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CCC4)ccc3n2)CC1 ZINC000033260886 518730787 /nfs/dbraw/zinc/73/07/87/518730787.db2.gz VIZSQOLEUYPVTC-UHFFFAOYSA-N -1 0 467.570 2.708 50 0 JFAARM CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000008602252 519242441 /nfs/dbraw/zinc/24/24/41/519242441.db2.gz SGDVVVVBUIMQNN-RTWAWAEBSA-N -1 0 489.613 2.977 50 0 JFAARM CC(C)CC(=O)Nc1ccc2nc(N3CCN(CC(=O)NC(C)(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000033260711 519607467 /nfs/dbraw/zinc/60/74/67/519607467.db2.gz FOMDRNAGTTVIIZ-UHFFFAOYSA-N -1 0 469.586 2.954 50 0 JFAARM CCN(CC)C(=O)CN1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)cc2C(=O)[O-])CC1 ZINC000033078799 520482926 /nfs/dbraw/zinc/48/29/26/520482926.db2.gz ZYFSSDZZHPPNSE-UHFFFAOYSA-N -1 0 468.554 2.636 50 0 JFAARM CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)Nc3ccc(C(=O)[O-])c(O)c3)c2)C1=O ZINC000041182017 520512690 /nfs/dbraw/zinc/51/26/90/520512690.db2.gz JUUQJACMHPGTFO-UHFFFAOYSA-N -1 0 452.872 2.699 50 0 JFAARM CCOC(=O)[C@](O)(c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(OC)c1)C(F)(F)F ZINC000004208920 521349189 /nfs/dbraw/zinc/34/91/89/521349189.db2.gz YJCAURZMWREMKW-LJQANCHMSA-N -1 0 490.456 2.827 50 0 JFAARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cc(C)cc(C)c1)CN(C(=O)c1cnccn1)CC2 ZINC000012217771 521790856 /nfs/dbraw/zinc/79/08/56/521790856.db2.gz MWBNIKXJBDUWSV-UHFFFAOYSA-N -1 0 486.575 2.941 50 0 JFAARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc(C)cc1)CN(C(=O)c1cnccn1)CC2 ZINC000012246676 521791605 /nfs/dbraw/zinc/79/16/05/521791605.db2.gz ODZNHSXMKVXNMF-UHFFFAOYSA-N -1 0 472.548 2.632 50 0 JFAARM COc1cc([C@@H](c2sc3ncnn3c2[O-])N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC ZINC000022610029 522915619 /nfs/dbraw/zinc/91/56/19/522915619.db2.gz GZOWTIPTMJJUKE-SFHVURJKSA-N -1 0 499.549 2.663 50 0 JFAARM COc1ccc(-c2nc3cc(=O)[n-]n3c(SCC(=O)Nc3nnc(CC(C)C)s3)n2)cc1 ZINC000021537310 523227688 /nfs/dbraw/zinc/22/76/88/523227688.db2.gz DQSHWXLJIHXWJK-UHFFFAOYSA-N -1 0 471.568 2.874 50 0 JFAARM COc1ccc(C(=O)NCCNC(=O)c2ccco2)cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000023041642 523699958 /nfs/dbraw/zinc/69/99/58/523699958.db2.gz JQTUBOANJKALOI-UHFFFAOYSA-N -1 0 457.508 2.557 50 0 JFAARM COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000013691302 524384527 /nfs/dbraw/zinc/38/45/27/524384527.db2.gz CEZATEBIRLPZOI-UHFFFAOYSA-N -1 0 458.945 2.852 50 0 JFAARM Cc1ccccc1C(=O)Nc1ccc(N2CCN(CC(=O)N3CCCC3)CC2)cc1C(=O)[O-] ZINC000021886009 525063326 /nfs/dbraw/zinc/06/33/26/525063326.db2.gz PHLRSPXQYPKITE-UHFFFAOYSA-N -1 0 450.539 2.690 50 0 JFAARM COc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253020 525084294 /nfs/dbraw/zinc/08/42/94/525084294.db2.gz BGSKYUOSZIOWDH-UHFFFAOYSA-N -1 0 468.535 2.916 50 0 JFAARM COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1C ZINC000002128800 525496586 /nfs/dbraw/zinc/49/65/86/525496586.db2.gz MDAQZHQXXZNBJL-FQEVSTJZSA-N -1 0 464.474 2.960 50 0 biogenic JFAARM Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036357522 527293340 /nfs/dbraw/zinc/29/33/40/527293340.db2.gz VUMRFZAPTXSREQ-QFIPXVFZSA-N -1 0 451.479 2.549 50 0 JFAARM O=C(Cn1c([O-])nc2c(-c3ccc(F)cc3)c[nH]c2c1=O)N1CCN(Cc2ccccc2)CC1 ZINC000033038049 527355962 /nfs/dbraw/zinc/35/59/62/527355962.db2.gz WXPOHKXNWYPBNZ-UHFFFAOYSA-N -1 0 461.497 2.581 50 0 JFAARM O=C(NCCCN1CCCC1=O)C1(c2ccc([N-]S(=O)(=O)c3ccccc3F)cc2)CC1 ZINC000033115348 527662103 /nfs/dbraw/zinc/66/21/03/527662103.db2.gz MAGQUPHFZJEOCA-UHFFFAOYSA-N -1 0 459.543 2.787 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)nc(OC)n1 ZINC000000675229 553748976 /nfs/dbraw/zinc/74/89/76/553748976.db2.gz SODLZNNUANPOJE-UHFFFAOYSA-N -1 0 478.914 2.966 50 0 JFAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1 ZINC000000675533 553749291 /nfs/dbraw/zinc/74/92/91/553749291.db2.gz BCIURPMLKVHCEY-UHFFFAOYSA-N -1 0 470.370 2.709 50 0 JFAARM COC(=O)c1cccc(N2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)[O-])cc4)cc3C2=O)c1 ZINC000000822793 553786965 /nfs/dbraw/zinc/78/69/65/553786965.db2.gz QIQTUTMMZURELF-UHFFFAOYSA-N -1 0 465.439 2.805 50 0 JFAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)n1 ZINC000000846537 553796507 /nfs/dbraw/zinc/79/65/07/553796507.db2.gz GHGBPTLRCCWCIA-UHFFFAOYSA-N -1 0 479.518 2.519 50 0 JFAARM CC(C)C[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N1C(=O)c2ccccc2C1=O ZINC000000942864 553877860 /nfs/dbraw/zinc/87/78/60/553877860.db2.gz HWTMEVAYDXLMCB-FQEVSTJZSA-N -1 0 493.545 2.927 50 0 JFAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)n1 ZINC000000945157 553878870 /nfs/dbraw/zinc/87/88/70/553878870.db2.gz JNDAJVHXDZJEIX-UHFFFAOYSA-N -1 0 479.518 2.800 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)ncn1 ZINC000000945496 553879346 /nfs/dbraw/zinc/87/93/46/553879346.db2.gz YYMHEDAVCUMJLX-UHFFFAOYSA-N -1 0 474.495 2.564 50 0 JFAARM COc1cc2oc(=O)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])c(C)c2cc1OC ZINC000002122070 554056598 /nfs/dbraw/zinc/05/65/98/554056598.db2.gz MFRVMJLCZUJXMN-IBGZPJMESA-N -1 0 464.474 2.955 50 0 biogenic JFAARM CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002131604 554060518 /nfs/dbraw/zinc/06/05/18/554060518.db2.gz RVXNBVPPMWIQFM-FQEVSTJZSA-N -1 0 450.447 2.733 50 0 biogenic JFAARM Cc1c(O)ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc12 ZINC000002132155 554060582 /nfs/dbraw/zinc/06/05/82/554060582.db2.gz YXOYPTDLXBUUEB-IBGZPJMESA-N -1 0 450.447 2.657 50 0 biogenic JFAARM Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002138188 554062989 /nfs/dbraw/zinc/06/29/89/554062989.db2.gz KVDDDSCQLKBLQF-RBZFPXEDSA-N -1 0 450.447 2.868 50 0 biogenic JFAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)[O-] ZINC000002160081 554074102 /nfs/dbraw/zinc/07/41/02/554074102.db2.gz GPUUWPKHRHXAPI-GIPWTMENSA-N -1 0 456.495 2.739 50 0 biogenic JFAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3C(=O)[O-])c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000002164176 554075251 /nfs/dbraw/zinc/07/52/51/554075251.db2.gz UNUUULYAHDVTJN-PZHBDVNGSA-N -1 0 492.553 2.895 50 0 JFAARM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)o1 ZINC000002169504 554076148 /nfs/dbraw/zinc/07/61/48/554076148.db2.gz BAKDOVLFSNGKAP-WOJGMQOQSA-N -1 0 456.476 2.848 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4cc(C)ccc4C)[C@H]3SC2)s1 ZINC000002803196 554354550 /nfs/dbraw/zinc/35/45/50/554354550.db2.gz PDEMRCOYISWIBS-KBXCAEBGSA-N -1 0 476.605 2.608 50 0 JFAARM COc1ccc(N2CCCS2(=O)=O)cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000008768502 554669130 /nfs/dbraw/zinc/66/91/30/554669130.db2.gz QWMMLANVLBPORX-UHFFFAOYSA-N -1 0 461.359 2.798 50 0 JFAARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O ZINC000008791759 554685086 /nfs/dbraw/zinc/68/50/86/554685086.db2.gz ZNYXIMRLWFSRJG-DNQXCXABSA-N -1 0 496.523 2.767 50 0 biogenic JFAARM CCc1cc2c(cc1OCC(=O)N[C@@H](CC)C(=O)[O-])occ(-c1nncn1-c1ccccc1)c2=O ZINC000008861647 554758932 /nfs/dbraw/zinc/75/89/32/554758932.db2.gz FZFOSZMRFJWARL-IBGZPJMESA-N -1 0 476.489 2.961 50 0 JFAARM CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(C)C)C(=O)[O-] ZINC000008876691 554771895 /nfs/dbraw/zinc/77/18/95/554771895.db2.gz ROKFAKIIYIXKKP-IQEJQGIXSA-N -1 0 475.611 2.791 50 0 biogenic JFAARM COc1ccc([C@@H](CC(=O)[O-])NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1OC ZINC000008879869 554775435 /nfs/dbraw/zinc/77/54/35/554775435.db2.gz LEDQHAUYMMTVMY-OAHLLOKOSA-N -1 0 473.478 2.864 50 0 biogenic JFAARM CC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008918454 554815090 /nfs/dbraw/zinc/81/50/90/554815090.db2.gz JYQJLYCVWGHDJO-ROUUACIJSA-N -1 0 455.596 2.780 50 0 biogenic JFAARM O=C([O-])C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)N2CCn3c4ccccc4nc32)CC1 ZINC000008973946 554845150 /nfs/dbraw/zinc/84/51/50/554845150.db2.gz MIJFWSOHILLKRM-FQEVSTJZSA-N -1 0 461.522 2.500 50 0 JFAARM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c3ccccc3nc21)C(=O)[O-] ZINC000008974397 554845816 /nfs/dbraw/zinc/84/58/16/554845816.db2.gz BGYSJESLTVMEAR-PMACEKPBSA-N -1 0 463.538 2.793 50 0 JFAARM COc1cc(-n2c(=O)[nH]c([O-])c([C@@H]3c4[nH]c5ccccc5c4CCN3C)c2=O)cc(OC)c1OC ZINC000009087079 554889324 /nfs/dbraw/zinc/88/93/24/554889324.db2.gz ANXMXERLDRHIIE-OAQYLSRUSA-N -1 0 478.505 2.728 50 0 biogenic JFAARM O=C([O-])c1cccc(NC(=O)CSc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1 ZINC000009096416 554894954 /nfs/dbraw/zinc/89/49/54/554894954.db2.gz XCWJBYDORDIFLX-UHFFFAOYSA-N -1 0 466.523 2.881 50 0 JFAARM CC[C@@H](NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)NCCCC(=O)[O-] ZINC000009129411 554927568 /nfs/dbraw/zinc/92/75/68/554927568.db2.gz GZJXFYDELWIYOI-GOSISDBHSA-N -1 0 456.495 2.883 50 0 JFAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)nc(C)n1 ZINC000009130117 554929069 /nfs/dbraw/zinc/92/90/69/554929069.db2.gz RATHYXSWUHSYSW-UHFFFAOYSA-N -1 0 476.518 2.692 50 0 JFAARM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)c1 ZINC000009153156 554942039 /nfs/dbraw/zinc/94/20/39/554942039.db2.gz RRAUHYFAIJECBO-UHFFFAOYSA-N -1 0 467.503 2.738 50 0 JFAARM COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)CC2=O)cc1 ZINC000009191151 554963130 /nfs/dbraw/zinc/96/31/30/554963130.db2.gz VJDROSJVSCPEGJ-MRXNPFEDSA-N -1 0 481.534 2.586 50 0 JFAARM C[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2cncs2)cc1)N1C(=O)c2ccccc2C1=O ZINC000009290418 555064886 /nfs/dbraw/zinc/06/48/86/555064886.db2.gz DSGIHECQHOPGKM-LBPRGKRZSA-N -1 0 456.505 2.567 50 0 JFAARM COc1ccc(CCN(C(=O)CCC(=O)[O-])[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000009331213 555101126 /nfs/dbraw/zinc/10/11/26/555101126.db2.gz SPKXDCFZLRFSEZ-IBGZPJMESA-N -1 0 458.898 2.917 50 0 JFAARM COCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 ZINC000009356173 555121290 /nfs/dbraw/zinc/12/12/90/555121290.db2.gz GZJYRQUWKGDNJR-UHFFFAOYSA-N -1 0 489.594 2.888 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(SCC(=O)N3CCOC3=O)nc2c1 ZINC000009365136 555125688 /nfs/dbraw/zinc/12/56/88/555125688.db2.gz WIJUWWHJJLLMRO-UHFFFAOYSA-N -1 0 463.493 2.708 50 0 JFAARM O=C(Cc1csc([N-]S(=O)(=O)c2ccc(Cl)cc2)n1)NC[C@@H](O)c1ccccc1 ZINC000009421838 555187721 /nfs/dbraw/zinc/18/77/21/555187721.db2.gz DXRTVFWAQUSEFB-QGZVFWFLSA-N -1 0 451.957 2.990 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2ccc(Br)cc2Cl)cc1S(N)(=O)=O ZINC000009492334 555271889 /nfs/dbraw/zinc/27/18/89/555271889.db2.gz UOGQOZLIZJJNAG-UHFFFAOYSA-N -1 0 455.739 2.559 50 0 JFAARM O=S(=O)([N-]c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1Cl ZINC000009511939 555301288 /nfs/dbraw/zinc/30/12/88/555301288.db2.gz LSGJTYXJRPPOTQ-UHFFFAOYSA-N -1 0 451.353 2.815 50 0 JFAARM O=C(c1ccccc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCC1 ZINC000009516466 555308278 /nfs/dbraw/zinc/30/82/78/555308278.db2.gz QFIAWERGTVDZPU-UHFFFAOYSA-N -1 0 477.608 2.898 50 0 JFAARM CC(=O)Nc1nc(SCC(=O)N(C)c2ccccc2)[n-]c(=O)c1NC(=O)c1ccccc1 ZINC000009518251 555312699 /nfs/dbraw/zinc/31/26/99/555312699.db2.gz ATVPGGHGTVVSGJ-UHFFFAOYSA-N -1 0 451.508 2.736 50 0 JFAARM O=c1[n-]c(=O)c(N2CCN(c3nc(-c4ccccn4)nc4scc(-c5ccccc5)c43)CC2)n[nH]1 ZINC000009580694 555386540 /nfs/dbraw/zinc/38/65/40/555386540.db2.gz HNKTYRZASHGSLG-UHFFFAOYSA-N -1 0 484.545 2.519 50 0 JFAARM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc2c(cc1N1CCCCC1)n(C)c(=O)c(=O)n2C ZINC000013364493 555388166 /nfs/dbraw/zinc/38/81/66/555388166.db2.gz OQCGNDZDLGRDBK-UHFFFAOYSA-N -1 0 492.985 2.690 50 0 JFAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 ZINC000013414131 555397278 /nfs/dbraw/zinc/39/72/78/555397278.db2.gz UJXZVUXLZVYLQX-INIZCTEOSA-N -1 0 466.475 2.851 50 0 JFAARM Cc1ccc(C)c(-n2nnnc2SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1 ZINC000013417138 555397532 /nfs/dbraw/zinc/39/75/32/555397532.db2.gz TVPLSESJFNXUMF-SFHVURJKSA-N -1 0 450.524 2.665 50 0 JFAARM COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)CCCC(=O)[O-])cc1 ZINC000009673711 555397836 /nfs/dbraw/zinc/39/78/36/555397836.db2.gz JTBMWVCJQQBAIJ-FQEVSTJZSA-N -1 0 459.524 2.999 50 0 JFAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Cl)cc4)c(=O)c2=3)cc1Cl ZINC000009674645 555399855 /nfs/dbraw/zinc/39/98/55/555399855.db2.gz YETHGPXLEZDVKA-QZTJIDSGSA-N -1 0 478.292 2.943 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(Cl)c4C)c=3c2=O)cc1OC ZINC000009675670 555400401 /nfs/dbraw/zinc/40/04/01/555400401.db2.gz JVPPGWUBATXGCO-MOPGFXCFSA-N -1 0 457.874 2.598 50 0 JFAARM CCc1cccc(C)c1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)c1=2 ZINC000009675714 555400423 /nfs/dbraw/zinc/40/04/23/555400423.db2.gz QSBWCIZVFARKFF-RTWAWAEBSA-N -1 0 451.483 2.507 50 0 JFAARM O=C(CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1)N1CCCC1 ZINC000009678534 555402751 /nfs/dbraw/zinc/40/27/51/555402751.db2.gz YWSJZXAPIFSXLE-UHFFFAOYSA-N -1 0 472.386 2.664 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)cc1 ZINC000009828659 555526421 /nfs/dbraw/zinc/52/64/21/555526421.db2.gz FBALPUZGSABRHO-UHFFFAOYSA-N -1 0 461.521 2.905 50 0 JFAARM CC(C)C[C@H](NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)C(=O)[O-] ZINC000019911932 555538075 /nfs/dbraw/zinc/53/80/75/555538075.db2.gz BNFNZPVSXZLGNV-FQEVSTJZSA-N -1 0 466.490 2.571 50 0 JFAARM COc1ccccc1C(=O)[N-]C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl ZINC000009987051 555585718 /nfs/dbraw/zinc/58/57/18/555585718.db2.gz ALRZMCUTZQVMQG-UHFFFAOYSA-N -1 0 460.895 2.793 50 0 JFAARM COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[n-]2)cc1 ZINC000010272745 555667039 /nfs/dbraw/zinc/66/70/39/555667039.db2.gz LNZVMOXIPGUUOS-UHFFFAOYSA-N -1 0 465.940 2.996 50 0 JFAARM C[C@H](OC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000011030263 555755613 /nfs/dbraw/zinc/75/56/13/555755613.db2.gz VNMFGYGXDKYQJX-LBPRGKRZSA-N -1 0 462.434 2.740 50 0 JFAARM Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)N3CCCc4ccccc43)[n-]c2=O)cc1 ZINC000020355852 555784448 /nfs/dbraw/zinc/78/44/48/555784448.db2.gz SVHFKLVMXUWVNS-UHFFFAOYSA-N -1 0 455.561 2.983 50 0 JFAARM Cc1cccc(COn2cccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)c2=O)c1 ZINC000020356167 555785603 /nfs/dbraw/zinc/78/56/03/555785603.db2.gz WPGPOEGQSVVMCW-UHFFFAOYSA-N -1 0 491.529 2.629 50 0 JFAARM Cc1c2cc3c(cc2oc(=O)c1CC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-])occ3C(C)(C)C ZINC000011865547 555840206 /nfs/dbraw/zinc/84/02/06/555840206.db2.gz JQUBPNHIXRNMHI-QGZVFWFLSA-N -1 0 471.510 2.706 50 0 JFAARM CC(C)C[C@@H](NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)C(=O)[O-] ZINC000011866742 555842477 /nfs/dbraw/zinc/84/24/77/555842477.db2.gz BNFNZPVSXZLGNV-HXUWFJFHSA-N -1 0 466.490 2.571 50 0 JFAARM Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)[O-])ccc2c3c(c(=O)oc12)CCCC3 ZINC000011866881 555842783 /nfs/dbraw/zinc/84/27/83/555842783.db2.gz RMUMJDYCRHXCMP-FQEVSTJZSA-N -1 0 486.565 2.871 50 0 JFAARM O=C(CCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3)N1CCN(Cc2ccccc2)CC1 ZINC000020644462 555846135 /nfs/dbraw/zinc/84/61/35/555846135.db2.gz JUXQBROKSAYXMO-UHFFFAOYSA-N -1 0 452.536 2.522 50 0 JFAARM CCN(CC)c1ccc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c(C)c1 ZINC000011906427 555854171 /nfs/dbraw/zinc/85/41/71/555854171.db2.gz IKTCXGNMHGWDTM-UHFFFAOYSA-N -1 0 481.596 2.717 50 0 JFAARM COc1ccccc1N(Cc1nn2c([n-]1)nc(C)cc2=O)S(=O)(=O)c1ccc(Cl)cc1 ZINC000021796217 555856426 /nfs/dbraw/zinc/85/64/26/555856426.db2.gz JDHQBZKTWUVCRM-UHFFFAOYSA-N -1 0 459.915 2.784 50 0 JFAARM CC(=O)c1cc2c(cc1NC(=O)CSc1nc3c(-c4ccccc4)c[n-]n3c(=O)n1)OCO2 ZINC000015084783 555874937 /nfs/dbraw/zinc/87/49/37/555874937.db2.gz UZVDCXFYYDGULA-UHFFFAOYSA-N -1 0 463.475 2.747 50 0 JFAARM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000011990940 555877790 /nfs/dbraw/zinc/87/77/90/555877790.db2.gz SGPNWINLFZRKBJ-UHFFFAOYSA-N -1 0 465.528 2.753 50 0 JFAARM CCOc1ccccc1C(=O)NCC(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1O ZINC000022196875 555884248 /nfs/dbraw/zinc/88/42/48/555884248.db2.gz BRRUCJCLGMFGKM-UHFFFAOYSA-N -1 0 499.545 2.969 50 0 JFAARM COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000012382149 555970889 /nfs/dbraw/zinc/97/08/89/555970889.db2.gz VWFQSUWKJRZIJS-ZKTNYTPDSA-N -1 0 454.479 2.810 50 0 JFAARM COc1ccc([C@H](c2sc3nc(C)nn3c2[O-])N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000023157323 556025815 /nfs/dbraw/zinc/02/58/15/556025815.db2.gz XYOJRBULMQEAKP-GOSISDBHSA-N -1 0 453.524 2.954 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CNC(=O)NCc3ccccc3)ccc2OC)cc1 ZINC000023200157 556031011 /nfs/dbraw/zinc/03/10/11/556031011.db2.gz KOLWJEJDHZTJCA-UHFFFAOYSA-N -1 0 498.561 2.943 50 0 JFAARM COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(F)c1 ZINC000012557114 556044155 /nfs/dbraw/zinc/04/41/55/556044155.db2.gz RADBOAQMRYLNKH-CYBMUJFWSA-N -1 0 474.470 2.609 50 0 JFAARM CSCC[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000015959791 556091743 /nfs/dbraw/zinc/09/17/43/556091743.db2.gz ZJQLADLUZMVDDA-HIEASXQVSA-N -1 0 485.647 2.631 50 0 JFAARM CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N2CCC[C@H]2C(=O)[O-])CC1 ZINC000015959966 556092506 /nfs/dbraw/zinc/09/25/06/556092506.db2.gz TVQFQMQIUNXHDP-ZGUYJTEBSA-N -1 0 453.580 2.534 50 0 JFAARM CN(C)S(=O)(=O)c1ccc(OCCSc2nnc(-c3cccs3)n2CCC(=O)[O-])cc1 ZINC000012978219 556170954 /nfs/dbraw/zinc/17/09/54/556170954.db2.gz FKMLSRDLBFEDRZ-UHFFFAOYSA-N -1 0 482.609 2.903 50 0 JFAARM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000012993050 556185169 /nfs/dbraw/zinc/18/51/69/556185169.db2.gz XIDRHWXBXDVXOI-QFIPXVFZSA-N -1 0 474.579 2.702 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(NC(=O)CNC(=O)NCc2ccccc2)c1 ZINC000025260174 556206549 /nfs/dbraw/zinc/20/65/49/556206549.db2.gz SPUXYILLEAQVPV-UHFFFAOYSA-N -1 0 498.561 2.943 50 0 JFAARM CCC(=O)N1NC(=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000017027612 556207412 /nfs/dbraw/zinc/20/74/12/556207412.db2.gz QKHJPDJMYSGBPM-RRMQHPPMSA-N -1 0 462.462 2.976 50 0 JFAARM CCCS(=O)(=O)N1CCCc2cc([N-]S(=O)(=O)c3cc(OC)ccc3OC)ccc21 ZINC000017286961 556250860 /nfs/dbraw/zinc/25/08/60/556250860.db2.gz YIQJICUSOQBDGZ-UHFFFAOYSA-N -1 0 454.570 2.997 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4c(C)cc(C)cc4C)c=3c2=O)cc1OC ZINC000018100307 556287829 /nfs/dbraw/zinc/28/78/29/556287829.db2.gz DLRLJOYQLCQUEJ-NHCUHLMSSA-N -1 0 451.483 2.561 50 0 JFAARM CCCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc(OC)cc3)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000018137582 556292862 /nfs/dbraw/zinc/29/28/62/556292862.db2.gz FPUUJCXUPCLAGM-IWGBCORSSA-N -1 0 466.490 2.786 50 0 JFAARM C[C@@]1(CSc2ccccc2C(=O)O[C@@H](C(=O)N2CCCC2)c2ccccc2)NC(=O)NC1=O ZINC000028063794 556315301 /nfs/dbraw/zinc/31/53/01/556315301.db2.gz BNSMEILAZYNSAH-DVECYGJZSA-N -1 0 467.547 2.897 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(S[C@@H](C)C(=O)N3CCNC3=O)nc2c1 ZINC000013121188 556336212 /nfs/dbraw/zinc/33/62/12/556336212.db2.gz YVVBWLKRCFGLGO-LBPRGKRZSA-N -1 0 476.536 2.670 50 0 JFAARM CCOC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Br)cc1 ZINC000013122818 556339301 /nfs/dbraw/zinc/33/93/01/556339301.db2.gz XYWQSIBHNDGVKY-INIZCTEOSA-N -1 0 481.324 2.560 50 0 JFAARM CC[C@@H](NC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)NCCC(=O)[O-] ZINC000030822656 556375113 /nfs/dbraw/zinc/37/51/13/556375113.db2.gz GHIJJMBNRQDCFV-GOSISDBHSA-N -1 0 456.495 2.883 50 0 JFAARM COc1ccccc1N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1 ZINC000031818961 556408070 /nfs/dbraw/zinc/40/80/70/556408070.db2.gz DVZYZFBWKXNGPA-XMMPIXPASA-N -1 0 480.521 2.928 50 0 JFAARM Cc1ccc(C(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)(C)C)CC2)cc1 ZINC000032946643 556561613 /nfs/dbraw/zinc/56/16/13/556561613.db2.gz MFZCPQJWPWMWHC-UHFFFAOYSA-N -1 0 452.555 2.982 50 0 JFAARM CCOc1ccc(CC[N-]S(=O)(=O)c2c(C)nc3sc(C)cn3c2=O)cc1OCC ZINC000008589424 562942063 /nfs/dbraw/zinc/94/20/63/562942063.db2.gz IBNQAEKHOGYYRU-UHFFFAOYSA-N -1 0 451.570 2.691 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC=C3c4ccccc4N(C)C3=O)cc2)nc(OC)n1 ZINC000008695397 569593533 /nfs/dbraw/zinc/59/35/33/569593533.db2.gz QMBAHOIOGVYYED-GHRIWEEISA-N -1 0 467.507 2.724 50 0 JFAARM Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000008720278 569597890 /nfs/dbraw/zinc/59/78/90/569597890.db2.gz DSQVKCRRLSOLPW-UHFFFAOYSA-N -1 0 466.581 2.988 50 0 JFAARM CS(=O)(=O)[N-]c1ccccc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C12CCCC2 ZINC000008720255 569597907 /nfs/dbraw/zinc/59/79/07/569597907.db2.gz ZVBVMOXPBIBPPW-UHFFFAOYSA-N -1 0 457.508 2.513 50 0 JFAARM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)[nH]n2)cc1 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/nfs/dbraw/zinc/06/81/79/570068179.db2.gz RWVOQWRAWNRIMW-GDFRKDOYSA-N -1 0 470.572 2.775 50 0 JFAARM C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]12C ZINC000252441344 570080644 /nfs/dbraw/zinc/08/06/44/570080644.db2.gz RFDAIACWWDREDC-MTDIFZNXSA-N -1 0 465.631 2.565 50 0 JFAARM C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000252693185 570094557 /nfs/dbraw/zinc/09/45/57/570094557.db2.gz BOIIRNNNRSYYRO-LEAZDLGRSA-N -1 0 475.586 2.634 50 0 biogenic JFAARM COC(=O)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]12C ZINC000257348238 570152397 /nfs/dbraw/zinc/15/23/97/570152397.db2.gz CQDUGLDCRQRYSF-PNWFCSKESA-N -1 0 464.555 2.745 50 0 JFAARM COc1ccc([C@H](CC(=O)NCc2c(C)n[nH]c2C)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263584837 570170750 /nfs/dbraw/zinc/17/07/50/570170750.db2.gz BKXKHQVGBTUKBB-INIZCTEOSA-N -1 0 471.510 2.858 50 0 biogenic JFAARM CC[C@@]1(c2ccccc2)C(=O)[N-]C(=O)N(C(=O)c2ccccc2I)C1=O ZINC000001215393 194072778 /nfs/dbraw/zinc/07/27/78/194072778.db2.gz RDLHKCICVMKQTI-LJQANCHMSA-N -1 0 462.243 2.858 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(F)cc3)cc2)ncn1 ZINC000002196610 194158048 /nfs/dbraw/zinc/15/80/48/194158048.db2.gz FCXQECPBHWAPLO-NYYWCZLTSA-N -1 0 487.538 2.952 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4cc(C)cc(C)c4)[C@@H]3SC2)s1 ZINC000002803210 194165775 /nfs/dbraw/zinc/16/57/75/194165775.db2.gz YOGXJTZNMIFKFH-KDOFPFPSSA-N -1 0 476.605 2.608 50 0 JFAARM O=C(c1ccco1)N1CCN(C(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000003218053 194241525 /nfs/dbraw/zinc/24/15/25/194241525.db2.gz LWUZPEPZAGLBKB-UHFFFAOYSA-N -1 0 457.483 2.818 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2CCc3ccccc32)c1 ZINC000003244126 194249609 /nfs/dbraw/zinc/24/96/09/194249609.db2.gz XHXUXAPLIXZIFJ-UHFFFAOYSA-N -1 0 482.514 2.948 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCOCC2)cc1Br ZINC000006645417 194434221 /nfs/dbraw/zinc/43/42/21/194434221.db2.gz AWDISSMHKYZUNB-UHFFFAOYSA-N -1 0 455.330 2.731 50 0 JFAARM COCCCN1C(=O)[N-]C(=O)/C(=C2\C[C@H](c3cn(Cc4ccccc4)c4ccccc34)NN2)C1=O ZINC000009409754 194754605 /nfs/dbraw/zinc/75/46/05/194754605.db2.gz WNNJRYTVQZARFS-DDYOIZNJSA-N -1 0 473.533 2.598 50 0 JFAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1ccc(F)cc1F ZINC000009674779 194881458 /nfs/dbraw/zinc/88/14/58/194881458.db2.gz USBVFYPXECYYGT-HZPDHXFCSA-N -1 0 464.226 2.659 50 0 JFAARM CN(C)c1ccc(S(=O)(=O)N(C)C)cc1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000012605555 195051013 /nfs/dbraw/zinc/05/10/13/195051013.db2.gz UWZYAYQSJNSOKU-UHFFFAOYSA-N -1 0 451.492 2.823 50 0 JFAARM CCNc1ccc(C(=O)OCC)cc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000012775209 195120372 /nfs/dbraw/zinc/12/03/72/195120372.db2.gz AKXWBUPSHSCAIP-UHFFFAOYSA-N -1 0 481.596 2.880 50 0 JFAARM CN(C)S(=O)(=O)c1ccc(C(=O)[N-]C(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000012862928 195160129 /nfs/dbraw/zinc/16/01/29/195160129.db2.gz RFGGNJAGCJAASF-UHFFFAOYSA-N -1 0 480.542 2.646 50 0 JFAARM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CC(C)C)C(=O)[O-])CC1 ZINC000012865506 195161196 /nfs/dbraw/zinc/16/11/96/195161196.db2.gz LLUCTPCEFWTWAT-NJAFHUGGSA-N -1 0 455.596 2.780 50 0 biogenic JFAARM O=C(CCCn1c(=O)c2cc(Br)ccc2[n-]c1=S)N1CCN(c2ccccn2)CC1 ZINC000020644199 195194449 /nfs/dbraw/zinc/19/44/49/195194449.db2.gz JVDAHWMLZLAMIO-UHFFFAOYSA-N -1 0 488.411 2.972 50 0 JFAARM O=C([O-])[C@@H](c1c[nH]c2ccc(Cl)cc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000020726524 195207888 /nfs/dbraw/zinc/20/78/88/195207888.db2.gz ADNACQYCWFLJAP-NHCUHLMSSA-N -1 0 455.898 2.931 50 0 JFAARM CCOC(=O)c1oc2ccc(S(=O)(=O)[N-]c3cc4c(cc3OC)n(C)c(=O)n4C)cc2c1C ZINC000021042534 195270969 /nfs/dbraw/zinc/27/09/69/195270969.db2.gz QRJZECQRTHSKLW-UHFFFAOYSA-N -1 0 473.507 2.918 50 0 JFAARM COc1cc([C@@H]2N[C@@H](C(=O)[O-])Cc3[nH]cnc32)cc(Br)c1OCc1ccccn1 ZINC000021146882 195281365 /nfs/dbraw/zinc/28/13/65/195281365.db2.gz NTPRRGGLUNZPLV-WBVHZDCISA-N -1 0 459.300 2.843 50 0 JFAARM COc1ccccc1CNC(=O)c1cncc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000021931314 195335262 /nfs/dbraw/zinc/33/52/62/195335262.db2.gz YPEUOEMEVNOFAS-UHFFFAOYSA-N -1 0 454.508 2.779 50 0 JFAARM Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2ccc(-c3cccc(C(=O)[O-])c3)o2)o1 ZINC000096221902 129996620 /nfs/dbraw/zinc/99/66/20/129996620.db2.gz PANHXTODSFYSQK-KRWDZBQOSA-N -1 0 453.447 2.993 50 0 biogenic JFAARM CC(C)(C)C(=O)Nc1ccc(N2CCN(CC(=O)NCc3cccs3)CC2)cc1C(=O)[O-] ZINC000045967716 518590160 /nfs/dbraw/zinc/59/01/60/518590160.db2.gz JCUYNBCBECYSGS-UHFFFAOYSA-N -1 0 458.584 2.869 50 0 JFAARM CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccc(F)cc4)ccc3n2)CC1 ZINC000033260639 519876731 /nfs/dbraw/zinc/87/67/31/519876731.db2.gz JZQDZFNFTYICPY-UHFFFAOYSA-N -1 0 493.539 2.973 50 0 JFAARM CCOC(=O)C1CCN(C(=O)CCc2nnc(-c3cccc(C(F)(F)F)c3)[n-]c2=O)CC1 ZINC000034767521 520559039 /nfs/dbraw/zinc/55/90/39/520559039.db2.gz HQHCZQKGBOHGGV-UHFFFAOYSA-N -1 0 452.433 2.997 50 0 JFAARM CCOc1cc2[n-]c(=S)n(CCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2cc1OCC ZINC000008661812 520786859 /nfs/dbraw/zinc/78/68/59/520786859.db2.gz GBJYRJVTLGWNFS-UHFFFAOYSA-N -1 0 483.594 2.990 50 0 JFAARM CCOC(=O)[C@H]1CCCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(OC)cc2)C1 ZINC000033253857 521303680 /nfs/dbraw/zinc/30/36/80/521303680.db2.gz XPNCHYVZVYSEDS-INIZCTEOSA-N -1 0 462.524 2.974 50 0 JFAARM CCCc1nnc(NC(=O)CSc2nc(-c3ccc(OC)cc3)nc3cc(=O)[n-]n32)s1 ZINC000021537308 521562181 /nfs/dbraw/zinc/56/21/81/521562181.db2.gz HOKKQABLDYFEIM-UHFFFAOYSA-N -1 0 457.541 2.628 50 0 JFAARM COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(C)=O)c(=O)[n-]2)cc1 ZINC000035377924 522094373 /nfs/dbraw/zinc/09/43/73/522094373.db2.gz GPCVXTXYQSCNKZ-UHFFFAOYSA-N -1 0 453.480 2.720 50 0 JFAARM COc1ccc(CCNC(=O)c2cncc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1OC ZINC000021748722 523972352 /nfs/dbraw/zinc/97/23/52/523972352.db2.gz GEVSYXYNHRCFPV-UHFFFAOYSA-N -1 0 499.545 2.643 50 0 JFAARM CO[C@H]1[C@H](n2c(Sc3ccc(Cl)cc3)nc3c2ncnc3N)O[C@@H]2CO[P@@](=O)([O-])O[C@H]21 ZINC000013816333 524023055 /nfs/dbraw/zinc/02/30/55/524023055.db2.gz BCGHHRAUZWOTNH-XNIJJKJLSA-N -1 0 485.846 2.641 50 0 in-vitro JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)[C@H](NC(N)=O)C(C)C)ccc1N1CCCC1 ZINC000009254445 524640860 /nfs/dbraw/zinc/64/08/60/524640860.db2.gz OJFAYAQNIHKKFP-OAQYLSRUSA-N -1 0 489.598 2.728 50 0 JFAARM Cc1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1 ZINC000012525855 524661923 /nfs/dbraw/zinc/66/19/23/524661923.db2.gz AZWBFMJXKOFASH-UHFFFAOYSA-N -1 0 450.476 2.578 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2Oc2ccccc2)n(C)c(=O)c(=O)n3C)cc1 ZINC000033265743 525081230 /nfs/dbraw/zinc/08/12/30/525081230.db2.gz VAFATIVKMOOJEW-UHFFFAOYSA-N -1 0 467.503 2.839 50 0 JFAARM COc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)[O-])c2)cc1OC ZINC000033253026 525084605 /nfs/dbraw/zinc/08/46/05/525084605.db2.gz UDYKXAIAGPLYKF-UHFFFAOYSA-N -1 0 498.561 2.924 50 0 JFAARM CS(=O)(=O)[N-]c1nc2ccc(NC(=O)CN3C(=O)COc4ccc(Cl)cc43)cc2s1 ZINC000021883081 525229624 /nfs/dbraw/zinc/22/96/24/525229624.db2.gz GGHMFROAMYLMLW-UHFFFAOYSA-N -1 0 466.928 2.685 50 0 JFAARM Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CCN(CC(=O)NC(C)(C)C)CC1 ZINC000033253307 525333058 /nfs/dbraw/zinc/33/30/58/525333058.db2.gz NWUDLFFYYMNVAC-UHFFFAOYSA-N -1 0 488.610 2.531 50 0 JFAARM CSCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000008971711 525550604 /nfs/dbraw/zinc/55/06/04/525550604.db2.gz RTUGCUGIZCZLPG-WOJBJXKFSA-N -1 0 480.546 2.690 50 0 biogenic JFAARM Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccco3)[n-]c2=O)cc1Cl ZINC000012414591 525631612 /nfs/dbraw/zinc/63/16/12/525631612.db2.gz KHJPOHUEGDIOFD-UHFFFAOYSA-N -1 0 453.929 2.566 50 0 JFAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)cc2)n1 ZINC000008783509 525698028 /nfs/dbraw/zinc/69/80/28/525698028.db2.gz WRKFVKWDKINNBV-OAHLLOKOSA-N -1 0 469.498 2.717 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4cc(C)ccc4C)[C@H]3SC2)s1 ZINC000002803195 526382665 /nfs/dbraw/zinc/38/26/65/526382665.db2.gz PDEMRCOYISWIBS-RDTXWAMCSA-N -1 0 476.605 2.608 50 0 JFAARM O=C([O-])CN1C(=O)[C@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21 ZINC000014976700 527608176 /nfs/dbraw/zinc/60/81/76/527608176.db2.gz IXKFWNVFUXXEFY-FQEVSTJZSA-N -1 0 451.237 2.761 50 0 in-vitro JFAARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 ZINC000013784765 527648236 /nfs/dbraw/zinc/64/82/36/527648236.db2.gz NBJDZVUCKQAJHG-JCZXDDDQSA-N -1 0 458.470 2.998 50 0 JFAARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)cc2)c1C ZINC000000941893 553877573 /nfs/dbraw/zinc/87/75/73/553877573.db2.gz NRQRWYBHTKRSMK-CQSZACIVSA-N -1 0 468.491 2.715 50 0 JFAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)cc2)no1 ZINC000000954836 553882900 /nfs/dbraw/zinc/88/29/00/553882900.db2.gz BWTIOFNKATUFIU-UHFFFAOYSA-N -1 0 454.464 2.690 50 0 JFAARM Cc1oc2c(cc3c(C)c(CC(=O)NCC(=O)NCC(=O)[O-])c(=O)oc3c2C)c1-c1ccccc1 ZINC000002118203 554054296 /nfs/dbraw/zinc/05/42/96/554054296.db2.gz ZLDJUUAIPRKALL-UHFFFAOYSA-N -1 0 476.485 2.991 50 0 biogenic JFAARM COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1OCC(=O)[O-] ZINC000002124048 554057709 /nfs/dbraw/zinc/05/77/09/554057709.db2.gz SGCJTBABFGDQPM-YBFXNURJSA-N -1 0 482.514 2.780 50 0 JFAARM Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])ccc2c3c(c(=O)oc12)CCC3 ZINC000002435367 554207469 /nfs/dbraw/zinc/20/74/69/554207469.db2.gz ZOZQEICSMRFONN-NRFANRHFSA-N -1 0 476.485 2.968 50 0 JFAARM COc1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000002627303 554250736 /nfs/dbraw/zinc/25/07/36/554250736.db2.gz HYARYXDHTZWNCH-UHFFFAOYSA-N -1 0 497.529 2.699 50 0 JFAARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1)NCc1ccc2c(c1)OCO2 ZINC000002634291 554255273 /nfs/dbraw/zinc/25/52/73/554255273.db2.gz DBBBNCZJZRGXIJ-UHFFFAOYSA-N -1 0 474.516 2.751 50 0 JFAARM Cc1sc2nc(CN3CCOCC3)nc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2c1C ZINC000002659773 554273708 /nfs/dbraw/zinc/27/37/08/554273708.db2.gz ROBXXNXRKACQHQ-UHFFFAOYSA-N -1 0 476.580 2.712 50 0 JFAARM Cc1cc2c(nc(C)n([N-]C(=O)c3nn(C)c(C(F)(F)F)c3Br)c2=O)s1 ZINC000002778741 554341107 /nfs/dbraw/zinc/34/11/07/554341107.db2.gz GMDRNNOTADCDDS-UHFFFAOYSA-N -1 0 450.240 2.974 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccc(C)cc4C)[C@H]3SC2)s1 ZINC000002805534 554356139 /nfs/dbraw/zinc/35/61/39/554356139.db2.gz GNZSIDMQDBZOPF-RDTXWAMCSA-N -1 0 476.605 2.608 50 0 JFAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002899912 554410007 /nfs/dbraw/zinc/41/00/07/554410007.db2.gz NXHGESSSLYCVPW-FNGUVFISSA-N -1 0 478.526 2.505 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)c(F)c3)cc2)ncn1 ZINC000002921366 554411008 /nfs/dbraw/zinc/41/10/08/554411008.db2.gz JFAPNLBUMQRQRD-UHFFFAOYSA-N -1 0 479.490 2.691 50 0 JFAARM O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[n-]c(=S)n(CCCN1CCCC1=O)c2=O ZINC000002970741 554414093 /nfs/dbraw/zinc/41/40/93/554414093.db2.gz MWECZSKTAWBTIY-UHFFFAOYSA-N -1 0 480.546 2.730 50 0 JFAARM O=C(c1ccc2c(c1)[n-]c(=S)n(Cc1cccc(Br)c1)c2=O)N1CCOCC1 ZINC000003630305 554467769 /nfs/dbraw/zinc/46/77/69/554467769.db2.gz WCHYVQXAIQDONA-UHFFFAOYSA-N -1 0 460.353 2.968 50 0 JFAARM CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)[n-]c(=S)n(CCc2ccccc2)c3=O)CC1 ZINC000003958355 554471959 /nfs/dbraw/zinc/47/19/59/554471959.db2.gz UEVUWVKMJSLEJT-UHFFFAOYSA-N -1 0 466.563 2.842 50 0 JFAARM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C1=O ZINC000006228099 554520304 /nfs/dbraw/zinc/52/03/04/554520304.db2.gz XUATZVMWSSHBTJ-MRACZJACSA-N -1 0 488.312 2.909 50 0 JFAARM COc1cc2c(cc1OC)[C@H](c1c([O-])[nH]c(=O)n(-c3c(C)cc(C)cc3C)c1=O)N(C(C)=O)CC2 ZINC000008743090 554645945 /nfs/dbraw/zinc/64/59/45/554645945.db2.gz JYFBIIYMJBXYGN-HSZRJFAPSA-N -1 0 479.533 2.668 50 0 JFAARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O ZINC000008995577 554856380 /nfs/dbraw/zinc/85/63/80/554856380.db2.gz FYNGRNBKCHMREL-FCHUYYIVSA-N -1 0 457.486 2.698 50 0 biogenic JFAARM CCC(CC)NC(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009120110 554912572 /nfs/dbraw/zinc/91/25/72/554912572.db2.gz GYKOLHKUQVCDLL-UHFFFAOYSA-N -1 0 462.524 2.720 50 0 JFAARM CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c([N-]S(=O)(=O)c2c(C)noc2C)c1 ZINC000009126875 554921311 /nfs/dbraw/zinc/92/13/11/554921311.db2.gz NEJISHQIPOKAIB-UHFFFAOYSA-N -1 0 456.590 2.723 50 0 JFAARM Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@@]1(C3)C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O ZINC000009232874 555005230 /nfs/dbraw/zinc/00/52/30/555005230.db2.gz WMHVKQLNUFTBJG-PIKZIKFNSA-N -1 0 499.571 2.616 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3cnnn3)cc2)c1 ZINC000009254495 555029979 /nfs/dbraw/zinc/02/99/79/555029979.db2.gz CQVSJOOPHZMYFN-UHFFFAOYSA-N -1 0 450.480 2.724 50 0 JFAARM CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000009260969 555035880 /nfs/dbraw/zinc/03/58/80/555035880.db2.gz SIYORVIODYPQKU-UHFFFAOYSA-N -1 0 483.550 2.595 50 0 JFAARM Cc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)CC1=O ZINC000009356473 555121633 /nfs/dbraw/zinc/12/16/33/555121633.db2.gz CVIQOJSURDNBFC-MRXNPFEDSA-N -1 0 451.508 2.577 50 0 JFAARM COCCCN1C(=O)[N-]C(=O)/C(=C2\C[C@@H](c3cn(Cc4ccccc4)c4ccccc34)NN2)C1=O ZINC000009409755 555174892 /nfs/dbraw/zinc/17/48/92/555174892.db2.gz WNNJRYTVQZARFS-ZQKSFYQXSA-N -1 0 473.533 2.598 50 0 JFAARM CC(=O)Nc1nc(SCC(=O)N2CCc3ccccc32)[n-]c(=O)c1NC(=O)c1ccccc1 ZINC000009518253 555312801 /nfs/dbraw/zinc/31/28/01/555312801.db2.gz BRUSWCPRZRZYBX-UHFFFAOYSA-N -1 0 463.519 2.662 50 0 JFAARM CC(=O)Nc1nc(SCC(=O)Nc2nc(C)cs2)[n-]c(=O)c1NC(=O)c1cccs1 ZINC000009518281 555312966 /nfs/dbraw/zinc/31/29/66/555312966.db2.gz JSBOMWAJEBSJNY-UHFFFAOYSA-N -1 0 464.554 2.538 50 0 JFAARM 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CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(OC)c(Cl)c4)c=3c2=O)cc1 ZINC000009836032 555541482 /nfs/dbraw/zinc/54/14/82/555541482.db2.gz NVVVWSMHQKPFLP-RTBURBONSA-N -1 0 457.874 2.679 50 0 JFAARM O=c1c(C(c2ccc(F)cc2)c2c(O)nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2 ZINC000013656152 555555261 /nfs/dbraw/zinc/55/52/61/555555261.db2.gz NWPBKJMMAKALPX-UHFFFAOYSA-N -1 0 474.539 2.522 50 0 JFAARM COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(N2CCCC2)cc1 ZINC000013691900 555586459 /nfs/dbraw/zinc/58/64/59/555586459.db2.gz ANWOFNQQUOZXMT-UHFFFAOYSA-N -1 0 493.607 2.799 50 0 JFAARM C[C@@H](C(=O)Nc1sc2c(c1C(=O)[O-])CC[C@H](C)C2)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000014122825 555695337 /nfs/dbraw/zinc/69/53/37/555695337.db2.gz VUZNEDKEXPIYJT-KBPBESRZSA-N -1 0 497.664 2.966 50 0 JFAARM Cc1ccc(S(=O)(=O)N(C)CCCC(=O)[O-])c(C)c1N(C)S(=O)(=O)c1ccccc1 ZINC000010435132 555709973 /nfs/dbraw/zinc/70/99/73/555709973.db2.gz UPWPPRSWMSGMQD-UHFFFAOYSA-N -1 0 454.570 2.614 50 0 JFAARM COc1ccc2cc([C@H]3NC(=O)N(CCCC(=O)[O-])C(C)=C3C(=O)N3CCOCC3)ccc2c1 ZINC000014197634 555729616 /nfs/dbraw/zinc/72/96/16/555729616.db2.gz GHPUJDNSVJYFRG-HSZRJFAPSA-N -1 0 467.522 2.912 50 0 JFAARM CCC(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000020292012 555761836 /nfs/dbraw/zinc/76/18/36/555761836.db2.gz SWMIUKOSYYHROL-PGVNHDJNSA-N -1 0 490.516 2.797 50 0 JFAARM CCc1cccc(CC)c1[N-]S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC ZINC000011858373 555838129 /nfs/dbraw/zinc/83/81/29/555838129.db2.gz BIMGTDMRRPEVLY-UHFFFAOYSA-N -1 0 452.554 2.687 50 0 JFAARM Cc1cc(OCC(=O)N[C@@H](C)C(=O)NCCCCCC(=O)[O-])c2c(c1)oc(=O)c1c2CCCC1 ZINC000011866885 555842789 /nfs/dbraw/zinc/84/27/89/555842789.db2.gz JGMYOBHZXSNIKY-INIZCTEOSA-N -1 0 472.538 2.625 50 0 JFAARM CCC[C@@H](NC(=O)[C@@H](NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1)C(C)C)C(=O)[O-] ZINC000011866876 555842806 /nfs/dbraw/zinc/84/28/06/555842806.db2.gz RKZBBFKOICAPOU-KNQAVFIVSA-N -1 0 472.538 2.561 50 0 JFAARM COc1cc(OC)c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])c(=O)oc2c1 ZINC000011867575 555844838 /nfs/dbraw/zinc/84/48/38/555844838.db2.gz HWNKZTJPSHMSST-LJQANCHMSA-N -1 0 464.474 2.955 50 0 JFAARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc3c(c1)CCC3)CN(C(=O)[C@H]1CCCO1)CC2 ZINC000011908846 555855628 /nfs/dbraw/zinc/85/56/28/555855628.db2.gz NAQQDHNZJPBMNH-GOSISDBHSA-N -1 0 490.603 2.888 50 0 JFAARM O=S(=O)(c1ccc2c(c1)S(=O)(=O)[N-]C(c1ccc(Br)cc1)=N2)N1CCCCC1 ZINC000015682384 555952129 /nfs/dbraw/zinc/95/21/29/555952129.db2.gz IWLHLLWBAHMWFW-UHFFFAOYSA-N -1 0 484.397 2.994 50 0 JFAARM CCc1nc2sc([C@@H](c3cccc(C(F)(F)F)c3)N3CCN(CCO)CC3)c([O-])n2n1 ZINC000022854616 555961210 /nfs/dbraw/zinc/96/12/10/555961210.db2.gz JGLNHGFIQJAXIW-MRXNPFEDSA-N -1 0 455.506 2.777 50 0 JFAARM Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-] ZINC000012391934 555975015 /nfs/dbraw/zinc/97/50/15/555975015.db2.gz KINGFEMOZZAAML-LBPRGKRZSA-N -1 0 460.434 2.649 50 0 JFAARM Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)cc1 ZINC000012526364 555994658 /nfs/dbraw/zinc/99/46/58/555994658.db2.gz NFMXAYLPHPSVHK-JOCHJYFZSA-N -1 0 499.574 2.658 50 0 JFAARM COc1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000012532645 556003660 /nfs/dbraw/zinc/00/36/60/556003660.db2.gz WXGDVBFQGULZDM-UHFFFAOYSA-N -1 0 468.470 2.863 50 0 JFAARM COC(=O)c1sc(S(=O)(=O)[N-]c2cc(Cl)ccc2N2CCOCC2)c(C(=O)OC)c1C ZINC000012536350 556009249 /nfs/dbraw/zinc/00/92/49/556009249.db2.gz BMSRNXQLFUWRQE-UHFFFAOYSA-N -1 0 488.971 2.921 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c(NC(=O)CCNC(=O)c2ccco2)c1 ZINC000012548572 556026927 /nfs/dbraw/zinc/02/69/27/556026927.db2.gz YBGOGMDFECHFAN-UHFFFAOYSA-N -1 0 459.480 2.553 50 0 JFAARM C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(N)=O)cc2)cc1 ZINC000012551969 556034254 /nfs/dbraw/zinc/03/42/54/556034254.db2.gz OMCJIJKKBLNXKS-GASCZTMLSA-N -1 0 451.570 2.538 50 0 JFAARM Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)[N-]c2ccc(OC(F)(F)F)cc2)c(C)n1C ZINC000015936577 556074588 /nfs/dbraw/zinc/07/45/88/556074588.db2.gz XWIPVXKVUIBREP-UHFFFAOYSA-N -1 0 461.462 2.814 50 0 JFAARM CC(C)C[C@@H](NC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000016033592 556117740 /nfs/dbraw/zinc/11/77/40/556117740.db2.gz UXIIJUVUZYTBCC-NHCUHLMSSA-N -1 0 489.613 2.977 50 0 JFAARM CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N2CCC[C@H]2C(=O)[O-])CC1 ZINC000012882403 556123714 /nfs/dbraw/zinc/12/37/14/556123714.db2.gz YEPOGTXYAXRJEE-BTRQGYIVSA-N -1 0 467.607 2.924 50 0 JFAARM CCOC(=O)N1CCC(NC(=O)CCc2csc([N-]S(=O)(=O)c3ccc(F)cc3)n2)CC1 ZINC000016848456 556170067 /nfs/dbraw/zinc/17/00/67/556170067.db2.gz JPPJEPHWXQZNEO-UHFFFAOYSA-N -1 0 484.575 2.753 50 0 JFAARM CN(C)C(=O)[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1 ZINC000017481213 556261466 /nfs/dbraw/zinc/26/14/66/556261466.db2.gz QMOROFNGBYUSHG-NRFANRHFSA-N -1 0 494.529 2.643 50 0 JFAARM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccccc1C(=O)N1CCN(c2ncccn2)CC1 ZINC000027332402 556276557 /nfs/dbraw/zinc/27/65/57/556276557.db2.gz NBGSVCFFDORSMJ-UHFFFAOYSA-N -1 0 455.515 2.687 50 0 JFAARM CCCCn1c([O-])c([C@@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O ZINC000018039722 556279122 /nfs/dbraw/zinc/27/91/22/556279122.db2.gz BZMANHOGFYJXDB-HNNXBMFYSA-N -1 0 488.928 2.632 50 0 JFAARM CCCCn1c([O-])c([C@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O ZINC000018039724 556279180 /nfs/dbraw/zinc/27/91/80/556279180.db2.gz BZMANHOGFYJXDB-OAHLLOKOSA-N -1 0 488.928 2.632 50 0 JFAARM CCOC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000013122817 556339414 /nfs/dbraw/zinc/33/94/14/556339414.db2.gz XYWQSIBHNDGVKY-MRXNPFEDSA-N -1 0 481.324 2.560 50 0 JFAARM O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[NH+]1CCN(c2ccccc2)CC1 ZINC000031817934 556407656 /nfs/dbraw/zinc/40/76/56/556407656.db2.gz WAAJQNSGQSAXJD-HSZRJFAPSA-N -1 0 450.495 2.919 50 0 JFAARM COCCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccc(Cl)cc2)CC1 ZINC000032946695 556561606 /nfs/dbraw/zinc/56/16/06/556561606.db2.gz ZKMNAMQCFMZBOQ-UHFFFAOYSA-N -1 0 488.972 2.565 50 0 JFAARM CC(C)NC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccc(Cl)cc2)CC1 ZINC000032946681 556561682 /nfs/dbraw/zinc/56/16/82/556561682.db2.gz COBCXIXOQNKPRY-UHFFFAOYSA-N -1 0 458.946 2.937 50 0 JFAARM CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(OCC)cc2)CC1 ZINC000032961849 556579280 /nfs/dbraw/zinc/57/92/80/556579280.db2.gz BCNJZFUJGRIWIQ-UHFFFAOYSA-N -1 0 477.539 2.863 50 0 JFAARM COc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(c3ccccn3)CC2)cc1 ZINC000032961877 556579342 /nfs/dbraw/zinc/57/93/42/556579342.db2.gz NYSHMPOKOODVKO-UHFFFAOYSA-N -1 0 468.535 2.916 50 0 JFAARM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(S(=O)(=O)N(C)C)c1 ZINC000008686678 562952966 /nfs/dbraw/zinc/95/29/66/562952966.db2.gz MTXHVIDVIYQQGE-UHFFFAOYSA-N -1 0 463.375 2.899 50 0 JFAARM CSc1nc([O-])c(C(c2ccc(OC(C)C)cc2)C2C(=O)N=C(SC)NC2=O)c(=O)[nH]1 ZINC000008716672 562954750 /nfs/dbraw/zinc/95/47/50/562954750.db2.gz LXDSQMKSZOETSR-UHFFFAOYSA-N -1 0 462.553 2.676 50 0 JFAARM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)[nH]n2)cc1 ZINC000032985004 569608328 /nfs/dbraw/zinc/60/83/28/569608328.db2.gz IEHSXVYJTDGYRS-UHFFFAOYSA-N -1 0 455.540 2.572 50 0 JFAARM O=S(=O)([N-]c1ccc(F)c(N2CCS(=O)(=O)CC2)c1)c1ccc(Br)s1 ZINC000062613846 569613241 /nfs/dbraw/zinc/61/32/41/569613241.db2.gz ONOBJIGQRQMJOA-UHFFFAOYSA-N -1 0 469.379 2.685 50 0 JFAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCCC3)CC2)ccc1NC(=O)c1ccccc1 ZINC000064590078 569621164 /nfs/dbraw/zinc/62/11/64/569621164.db2.gz DGXJTYVDMJXHMU-UHFFFAOYSA-N -1 0 450.539 2.772 50 0 JFAARM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccc(OC)cc4OC)c(C)cc32)no1 ZINC000065022603 569649246 /nfs/dbraw/zinc/64/92/46/569649246.db2.gz FLMVTCXYJREPMS-UHFFFAOYSA-N -1 0 488.522 2.684 50 0 JFAARM COc1cccc(-c2nnc(CCC(=O)N(C)CCc3ccc(OC)c(OC)c3)c(=O)[n-]2)c1 ZINC000034764592 569658213 /nfs/dbraw/zinc/65/82/13/569658213.db2.gz ONLXOCKPLMCKSX-UHFFFAOYSA-N -1 0 452.511 2.904 50 0 JFAARM CCOC(=O)N1CCN(C(=O)CCc2nnc(-c3cccc(O[C@H](C)CC)c3)[n-]c2=O)CC1 ZINC000034765044 569658327 /nfs/dbraw/zinc/65/83/27/569658327.db2.gz OGBHNGUVAWUITC-MRXNPFEDSA-N -1 0 457.531 2.655 50 0 JFAARM CCOC(=O)[C@@H]1CCCN(C(=O)CCc2nnc(-c3cccc(OCC4CC4)c3)[n-]c2=O)C1 ZINC000034765455 569658457 /nfs/dbraw/zinc/65/84/57/569658457.db2.gz QZWWQQMYBUADIZ-GOSISDBHSA-N -1 0 454.527 2.767 50 0 JFAARM COc1ccc(NC(=O)CCc2nnc(-c3cc(OC)c(OC)c(OC)c3)[n-]c2=O)cc1OC ZINC000034767972 569658749 /nfs/dbraw/zinc/65/87/49/569658749.db2.gz CPVYBBXVTFUDLZ-UHFFFAOYSA-N -1 0 470.482 2.859 50 0 JFAARM COc1ccc(CCNC(=O)CCc2nnc(-c3cc(OC)c(OC)c(OC)c3)[n-]c2=O)cc1 ZINC000034767986 569658890 /nfs/dbraw/zinc/65/88/90/569658890.db2.gz OQTUILGANMOQBT-UHFFFAOYSA-N -1 0 468.510 2.570 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)cs2)cc1Cl ZINC000065097573 569661282 /nfs/dbraw/zinc/66/12/82/569661282.db2.gz OKUHDAQLMRBAMY-UHFFFAOYSA-N -1 0 484.943 2.733 50 0 JFAARM Cc1sc(-c2noc(C(=O)N3CCOCC3)n2)cc1S(=O)(=O)[N-]c1cc(C)cc(C)c1 ZINC000065097725 569661458 /nfs/dbraw/zinc/66/14/58/569661458.db2.gz NVNYFGFIMPSTDH-UHFFFAOYSA-N -1 0 462.553 2.997 50 0 JFAARM CCOc1cc(C(=O)[N-]S(=O)(=O)N2CCCCCCC2)ccc1OCC(=O)N1CCCCC1 ZINC000065536548 569675748 /nfs/dbraw/zinc/67/57/48/569675748.db2.gz JDLAQLCZIWLCMG-UHFFFAOYSA-N -1 0 481.615 2.717 50 0 JFAARM CCOC(=O)[C@@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(OCC)cc3)cc2C(=O)[O-])C1 ZINC000035397308 569687955 /nfs/dbraw/zinc/68/79/55/569687955.db2.gz NNDMQXAKMMLIMR-OAHLLOKOSA-N -1 0 477.539 2.759 50 0 JFAARM Cn1cc(/C=C2/CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])c(=O)n(C)c1=O ZINC000095947456 569731186 /nfs/dbraw/zinc/73/11/86/569731186.db2.gz AHCNIWOIUOVOOK-PDGQHHTCSA-N -1 0 468.513 2.887 50 0 JFAARM C[C@@]12[C@@H](C3=CC(=O)OC3)CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H]1C[C@H]2O ZINC000096113538 569732967 /nfs/dbraw/zinc/73/29/67/569732967.db2.gz DCFUKJVLJQIHDB-FDZFNYMMSA-N -1 0 490.593 2.991 50 0 biogenic JFAARM CC(=O)[N-]S(=O)(=O)c1ccc(N2C(=O)C[C@H](Sc3nc4ccccc4s3)C2=O)cc1 ZINC000100654739 569766147 /nfs/dbraw/zinc/76/61/47/569766147.db2.gz HXNXOGLONLYGJB-INIZCTEOSA-N -1 0 461.546 2.545 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1ccccc1 ZINC000101109407 569783110 /nfs/dbraw/zinc/78/31/10/569783110.db2.gz VKYGBRBUGZDWPM-CVEARBPZSA-N -1 0 453.256 2.993 50 0 JFAARM CCOc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)cc1 ZINC000101165736 569785553 /nfs/dbraw/zinc/78/55/53/569785553.db2.gz HUDMPFOSWPBKHA-QZTJIDSGSA-N -1 0 472.299 2.780 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4c(C)cc(C)cc4C)c=3c2=O)cc1OC ZINC000101169979 569785871 /nfs/dbraw/zinc/78/58/71/569785871.db2.gz DLRLJOYQLCQUEJ-RTWAWAEBSA-N -1 0 451.483 2.561 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cc(Cl)ccc4C)c=3c2=O)cc1OC ZINC000101169916 569785877 /nfs/dbraw/zinc/78/58/77/569785877.db2.gz AIEVSUWFRIXRAC-OALUTQOASA-N -1 0 457.874 2.598 50 0 JFAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc6c(c5)OCO6)no4)c=3c2=O)cc1Cl ZINC000101262459 569788351 /nfs/dbraw/zinc/78/83/51/569788351.db2.gz WWJKJULGRIVEIR-MSOLQXFVSA-N -1 0 466.841 2.921 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1ccc(F)c(Cl)c1 ZINC000101262689 569788415 /nfs/dbraw/zinc/78/84/15/569788415.db2.gz ZYKXQBDURDNIMP-DLBZAZTESA-N -1 0 470.804 2.751 50 0 JFAARM CCc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cc(Cl)c(OC)cc4OC)c=3c2=O)cc1 ZINC000101270433 569788621 /nfs/dbraw/zinc/78/86/21/569788621.db2.gz RSGAKJJKFFSUAD-VQTJNVASSA-N -1 0 471.901 2.852 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101272587 569788705 /nfs/dbraw/zinc/78/87/05/569788705.db2.gz PKHHXOALSBVDOR-OALUTQOASA-N -1 0 466.429 2.776 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C)cc5)c(=O)c3=4)n2)cc1OC ZINC000101272271 569788726 /nfs/dbraw/zinc/78/87/26/569788726.db2.gz FDXDGYRLLFLSJC-VQTJNVASSA-N -1 0 462.466 2.946 50 0 JFAARM COc1ccc(N2C(=O)[N-]C(=O)C(=C(NCCc3c[nH]cn3)c3ccc(Cl)cc3)C2=O)cc1 ZINC000101382322 569795428 /nfs/dbraw/zinc/79/54/28/569795428.db2.gz UZZNBOGZVFSMAF-FMQUCBEESA-N -1 0 465.897 2.898 50 0 JFAARM CCOC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(Cl)c4)c(=O)c2=3)cc1 ZINC000101389879 569795860 /nfs/dbraw/zinc/79/58/60/569795860.db2.gz ZALGRPWNNRCJGC-MSOLQXFVSA-N -1 0 473.848 2.588 50 0 JFAARM CCOc1ccccc1[C@@H]1CC(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)=NN1C(C)=O ZINC000101456868 569798386 /nfs/dbraw/zinc/79/83/86/569798386.db2.gz WTQKHMHVDQUZRP-SFHVURJKSA-N -1 0 468.897 2.981 50 0 JFAARM CCOc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccccc4OC)c3=O)=NN2C(=O)CC)cc1 ZINC000101765376 569804420 /nfs/dbraw/zinc/80/44/20/569804420.db2.gz ORBJJPPZCXAGSM-LJQANCHMSA-N -1 0 478.505 2.726 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@@H]1c1ccc(OC)cc1 ZINC000101765543 569804550 /nfs/dbraw/zinc/80/45/50/569804550.db2.gz LMZQKSJSCPBGNA-GOSISDBHSA-N -1 0 468.897 2.981 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101892927 569807438 /nfs/dbraw/zinc/80/74/38/569807438.db2.gz BRMQVVZVTKQDLA-MSOLQXFVSA-N -1 0 470.392 2.525 50 0 JFAARM CCOc1ccccc1-c1noc(Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)n1 ZINC000101893161 569807455 /nfs/dbraw/zinc/80/74/55/569807455.db2.gz VENLLEUUCQOQSI-PMACEKPBSA-N -1 0 478.465 2.646 50 0 JFAARM O=C(CSc1nc(=O)cc([O-])n1C1CCCC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000102796622 569823956 /nfs/dbraw/zinc/82/39/56/569823956.db2.gz NTVVLZXRZBDSMA-UHFFFAOYSA-N -1 0 478.596 2.579 50 0 JFAARM CC(C)(C)OC(=O)NCCCn1[nH][n-]c2c(=O)n(-c3c(F)c(F)c(F)c(F)c3F)c(=O)c1=2 ZINC000102797372 569823962 /nfs/dbraw/zinc/82/39/62/569823962.db2.gz BEEQSDWXRXZNCB-TZMCWYRMSA-N -1 0 463.363 2.590 50 0 JFAARM O=C([O-])[C@@]12CCC(=O)N1c1ccc(Br)cc1-c1nc(=O)c(-c3ccccc3)nn12 ZINC000170620113 569873155 /nfs/dbraw/zinc/87/31/55/569873155.db2.gz KASRZUXTRIQKOK-FQEVSTJZSA-N -1 0 453.252 2.613 50 0 JFAARM COC(=O)C[C@@H](c1cc2ccccc2n(CC(C)C)c1=O)c1c(O)cc(C)n(CC(=O)[O-])c1=O ZINC000217884963 569882018 /nfs/dbraw/zinc/88/20/18/569882018.db2.gz OKAOYZHQBDGBOH-KRWDZBQOSA-N -1 0 468.506 2.613 50 0 biogenic JFAARM C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@@]12C ZINC000252441343 570080596 /nfs/dbraw/zinc/08/05/96/570080596.db2.gz RFDAIACWWDREDC-DBQIKLTFSA-N -1 0 465.631 2.565 50 0 JFAARM Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N[C@H](C)C(=O)[O-])S3)[C@@H](c3ccc(O)cc3)C2)cc1 ZINC000252494749 570082131 /nfs/dbraw/zinc/08/21/31/570082131.db2.gz ODNWPTRWKQYMAO-XMCHAPAWSA-N -1 0 480.546 2.829 50 0 JFAARM CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(=O)[O-])cc3)c(=O)n2[C@H]1c1cccs1 ZINC000252669532 570091681 /nfs/dbraw/zinc/09/16/81/570091681.db2.gz HUCCSZUDZVGQKO-SFHVURJKSA-N -1 0 454.529 2.558 50 0 JFAARM CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000252693806 570094614 /nfs/dbraw/zinc/09/46/14/570094614.db2.gz FPGCWHRLVNLPSA-VMXHOPILSA-N -1 0 467.607 2.924 50 0 biogenic JFAARM COc1ccc([C@H](CC(=O)NCc2cccnc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263585054 570170815 /nfs/dbraw/zinc/17/08/15/570170815.db2.gz DPYLONJRQLXYRF-KRWDZBQOSA-N -1 0 454.479 2.913 50 0 biogenic JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccccc3C)cc2)nc(OC)n1 ZINC000000888648 193950386 /nfs/dbraw/zinc/95/03/86/193950386.db2.gz PUEXSOIRIYNHHH-UHFFFAOYSA-N -1 0 458.496 2.621 50 0 aggregator JFAARM Cc1c(Br)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)nn3)cc2)nn1C ZINC000001000913 194001059 /nfs/dbraw/zinc/00/10/59/194001059.db2.gz VLDHWODZJCRFIJ-UHFFFAOYSA-N -1 0 485.751 2.988 50 0 JFAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 ZINC000001129611 194038295 /nfs/dbraw/zinc/03/82/95/194038295.db2.gz LDAKFTXHMLVQFS-UHFFFAOYSA-N -1 0 493.545 2.909 50 0 JFAARM O=C([O-])c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c1 ZINC000001234549 194077486 /nfs/dbraw/zinc/07/74/86/194077486.db2.gz JIHOYKMIGQCLJM-UHFFFAOYSA-N -1 0 459.307 2.965 50 0 JFAARM O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000001746646 194133504 /nfs/dbraw/zinc/13/35/04/194133504.db2.gz LOFQNJUFPNXSHY-UHFFFAOYSA-N -1 0 470.532 2.959 50 0 JFAARM O=C1N[C@](NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1CCc1ccccc1 ZINC000002382567 194160546 /nfs/dbraw/zinc/16/05/46/194160546.db2.gz OCCPPQMHZSUDSR-QGZVFWFLSA-N -1 0 461.849 2.876 50 0 JFAARM O=C([O-])c1ccc(Cn2c(=O)c3sccc3nc2SCC(=O)NC[C@H]2CCCO2)cc1 ZINC000002932498 194173630 /nfs/dbraw/zinc/17/36/30/194173630.db2.gz GLAAVHKHXCMMFM-OAHLLOKOSA-N -1 0 459.549 2.592 50 0 JFAARM O=C(NCc1ccc(F)cc1)c1ccc2c(c1)[n-]c(=S)n(CCCN1CCCC1=O)c2=O ZINC000002970734 194188389 /nfs/dbraw/zinc/18/83/89/194188389.db2.gz QHOWJDYSSHHIGQ-UHFFFAOYSA-N -1 0 454.527 2.767 50 0 JFAARM CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C1=O ZINC000003005572 194200524 /nfs/dbraw/zinc/20/05/24/194200524.db2.gz XUATZVMWSSHBTJ-XSHGTHSTSA-N -1 0 488.312 2.909 50 0 JFAARM O=C([O-])CNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1 ZINC000003067567 194223734 /nfs/dbraw/zinc/22/37/34/194223734.db2.gz SVGIBGNGONGKEP-YRNVUSSQSA-N -1 0 472.089 2.776 50 0 JFAARM COc1cc(OC)c([N-]S(=O)(=O)c2cccc(C(=O)O[C@@H]3CCOC3=O)c2)cc1Cl ZINC000003529712 194335444 /nfs/dbraw/zinc/33/54/44/194335444.db2.gz DHTDJVVCTOBZHQ-OAHLLOKOSA-N -1 0 455.872 2.630 50 0 JFAARM CCCC(=O)N[C@](Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)(C(=O)OCC)C(F)(F)F ZINC000003957233 194367225 /nfs/dbraw/zinc/36/72/25/194367225.db2.gz MNOGMFLPLKYZKH-GOSISDBHSA-N -1 0 492.476 2.934 50 0 JFAARM O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 ZINC000003991872 194368014 /nfs/dbraw/zinc/36/80/14/194368014.db2.gz BNIZBPINGBKRQA-UHFFFAOYSA-N -1 0 474.276 2.895 50 0 JFAARM Cc1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1S(=O)(=O)N1CCOCC1 ZINC000004022977 194370875 /nfs/dbraw/zinc/37/08/75/194370875.db2.gz DVEZKBOZQVXUHX-UHFFFAOYSA-N -1 0 481.415 2.641 50 0 JFAARM Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-] ZINC000004102187 194377931 /nfs/dbraw/zinc/37/79/31/194377931.db2.gz UIOFUWFRIANQPC-JKIFEVAISA-N -1 0 453.879 2.688 50 0 world JFAARM O=C([O-])CN1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 ZINC000004157493 194381604 /nfs/dbraw/zinc/38/16/04/194381604.db2.gz PLZFXMBGFOLMTF-JZFKGDSASA-N -1 0 491.135 2.976 50 0 JFAARM CCCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc(OC)cc3)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000008990013 194496937 /nfs/dbraw/zinc/49/69/37/194496937.db2.gz FPUUJCXUPCLAGM-JNCYCUAHSA-N -1 0 466.490 2.786 50 0 JFAARM NC(=O)COc1ccccc1C1=NO[C@@](CC(=O)[O-])(C(=O)Nc2ccc(Cl)cc2Cl)C1 ZINC000009409608 194754281 /nfs/dbraw/zinc/75/42/81/194754281.db2.gz KTBYCFBSDLMVOL-FQEVSTJZSA-N -1 0 466.277 2.834 50 0 JFAARM CCc1ccccc1NC(=O)CNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000012814805 195146253 /nfs/dbraw/zinc/14/62/53/195146253.db2.gz KELAKGIENGZHBR-UHFFFAOYSA-N -1 0 493.545 2.588 50 0 JFAARM CSCC[C@H](NC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O)C(=O)[O-] ZINC000012880189 195167893 /nfs/dbraw/zinc/16/78/93/195167893.db2.gz MLVJYJIIZBOYNA-XFAGBWLFSA-N -1 0 486.594 2.551 50 0 biogenic JFAARM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(C)C)C(=O)[O-] ZINC000012889467 195172048 /nfs/dbraw/zinc/17/20/48/195172048.db2.gz BTHDWAPPKSVHBY-AYMMHLMVSA-N -1 0 475.611 2.791 50 0 biogenic JFAARM COc1cc([C@H]2N[C@H](C(=O)[O-])Cc3[nH]cnc32)cc(Br)c1OCc1ccccn1 ZINC000021146891 195281400 /nfs/dbraw/zinc/28/14/00/195281400.db2.gz NTPRRGGLUNZPLV-DOTOQJQBSA-N -1 0 459.300 2.843 50 0 JFAARM Cn1c(=O)c([O-])c(C(=O)NCc2ccc(F)cc2)nc1C(C)(C)NC(=O)OCc1ccccc1 ZINC000021299545 195293274 /nfs/dbraw/zinc/29/32/74/195293274.db2.gz YSQDMQRPJOGQNV-UHFFFAOYSA-N -1 0 468.485 2.717 50 0 in-vitro JFAARM C[C@@]1(c2ccco2)NC(=O)N([N-]C(=O)c2cc(Br)c(Br)s2)C1=O ZINC000021553017 195314744 /nfs/dbraw/zinc/31/47/44/195314744.db2.gz IJGGIHNLBBTSLP-ZDUSSCGKSA-N -1 0 463.107 2.978 50 0 JFAARM Cc1c(C(=O)[O-])nn(C)c1Oc1ccc(NC(=O)CC(C)(C)C)cc1S(=O)(=O)N1CCOCC1 ZINC000096317994 130063236 /nfs/dbraw/zinc/06/32/36/130063236.db2.gz MAYZWWODUOTNQB-UHFFFAOYSA-N -1 0 494.570 2.615 50 0 JFAARM CC(C)(C)OC(=O)NOCC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000033369274 518834923 /nfs/dbraw/zinc/83/49/23/518834923.db2.gz KHRQNEDYPNTPKW-FQEVSTJZSA-N -1 0 499.520 2.551 50 0 JFAARM CC(=O)N1CCc2cc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)ccc21 ZINC000022700063 519632865 /nfs/dbraw/zinc/63/28/65/519632865.db2.gz PYFTVNOWYYDGBL-UHFFFAOYSA-N -1 0 491.529 2.818 50 0 JFAARM CC(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4F)ccc3n2)CC1 ZINC000033260647 519707099 /nfs/dbraw/zinc/70/70/99/519707099.db2.gz WBTGVOHPQWJPBP-UHFFFAOYSA-N -1 0 493.539 2.971 50 0 JFAARM CC(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)Cc4cccs4)ccc3n2)CC1 ZINC000033260800 519707156 /nfs/dbraw/zinc/70/71/56/519707156.db2.gz LWJKADCIIHKEIZ-UHFFFAOYSA-N -1 0 495.605 2.822 50 0 JFAARM CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4)ccc3n2)CC1 ZINC000033260815 519877057 /nfs/dbraw/zinc/87/70/57/519877057.db2.gz HXULHEURLSEDJP-UHFFFAOYSA-N -1 0 475.549 2.834 50 0 JFAARM CCN(CC)C(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CCC4)ccc3n2)CC1 ZINC000033260885 520482313 /nfs/dbraw/zinc/48/23/13/520482313.db2.gz RQMZCLRXWJJJDH-UHFFFAOYSA-N -1 0 467.570 2.662 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2C)CC1 ZINC000033253265 520618101 /nfs/dbraw/zinc/61/81/01/520618101.db2.gz JSBOHEJBMDECBA-UHFFFAOYSA-N -1 0 488.610 2.532 50 0 JFAARM CCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C(C)(C)C)ccc3n2)CC1 ZINC000033260762 520618522 /nfs/dbraw/zinc/61/85/22/520618522.db2.gz RXDNIYRYCVLJPS-UHFFFAOYSA-N -1 0 469.586 2.956 50 0 JFAARM CCOc1ccc(CC[N-]S(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1OCC ZINC000008594594 520954675 /nfs/dbraw/zinc/95/46/75/520954675.db2.gz IXICZHDNAUPRPO-UHFFFAOYSA-N -1 0 451.570 2.691 50 0 JFAARM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)[nH]n2)cc1 ZINC000032985016 521130942 /nfs/dbraw/zinc/13/09/42/521130942.db2.gz CWDIMWYXZKHUTM-UHFFFAOYSA-N -1 0 473.530 2.711 50 0 JFAARM CCOC(=O)[C@@](O)(c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1)C(F)(F)F ZINC000004208165 521175910 /nfs/dbraw/zinc/17/59/10/521175910.db2.gz HLMYQUGXFXWMKX-SFHVURJKSA-N -1 0 460.430 2.818 50 0 JFAARM COC(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)CCC(=O)[O-])cc3)C2=O)cc1 ZINC000022562528 522077632 /nfs/dbraw/zinc/07/76/32/522077632.db2.gz PBYQMPGXFYNZAM-QGZVFWFLSA-N -1 0 456.476 2.701 50 0 JFAARM COc1cc(OC)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])c(=O)oc2c1 ZINC000002120949 522835706 /nfs/dbraw/zinc/83/57/06/522835706.db2.gz HWNKZTJPSHMSST-IBGZPJMESA-N -1 0 464.474 2.955 50 0 biogenic JFAARM COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)[O-])c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000034073609 522993516 /nfs/dbraw/zinc/99/35/16/522993516.db2.gz VYYINZKSRFSOGR-SJCJKPOMSA-N -1 0 456.495 2.748 50 0 biogenic JFAARM CCn1c(CNC(=O)c2cccc(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191505 523193275 /nfs/dbraw/zinc/19/32/75/523193275.db2.gz IMHVHYLMXYGIDD-UHFFFAOYSA-N -1 0 469.523 2.666 50 0 JFAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)c4ccc(OC)c(OC)c4)CC3)cc21 ZINC000001161642 523350778 /nfs/dbraw/zinc/35/07/78/523350778.db2.gz CRQDJINDFOLXRQ-UHFFFAOYSA-N -1 0 483.496 2.838 50 0 JFAARM COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O ZINC000020357386 523592370 /nfs/dbraw/zinc/59/23/70/523592370.db2.gz MRSUTAVYWUYVPV-CBAAQYGVSA-N -1 0 460.490 2.707 50 0 JFAARM COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCn1c(=O)c2ccccc2[n-]c1=S ZINC000012517366 523594202 /nfs/dbraw/zinc/59/42/02/523594202.db2.gz VPOLCOBZZRRGAQ-LJQANCHMSA-N -1 0 450.520 2.831 50 0 JFAARM COc1ccc(CCNC(=O)Cn2c([O-])nc3c(-c4ccc(F)cc4)c[nH]c3c2=O)cc1OC ZINC000033038038 523960962 /nfs/dbraw/zinc/96/09/62/523960962.db2.gz YOLUFXSDWZUJEO-UHFFFAOYSA-N -1 0 466.469 2.612 50 0 JFAARM CN(C)C(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccc(F)cc4)ccc3n2)CC1 ZINC000033260640 523987391 /nfs/dbraw/zinc/98/73/91/523987391.db2.gz ACLMOFVTCJIPFN-UHFFFAOYSA-N -1 0 479.512 2.535 50 0 JFAARM COc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2 ZINC000033255784 524021392 /nfs/dbraw/zinc/02/13/92/524021392.db2.gz RSYZEOAXSYPDNB-ROUUACIJSA-N -1 0 486.546 2.942 50 0 JFAARM C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000008143774 524117621 /nfs/dbraw/zinc/11/76/21/524117621.db2.gz RFDAIACWWDREDC-FRVQLJSFSA-N -1 0 465.631 2.565 50 0 endogenous,investigational JFAARM Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n[n-]c2=S)c1 ZINC000006492519 524138551 /nfs/dbraw/zinc/13/85/51/524138551.db2.gz DXVJBTFPHIBBFD-UHFFFAOYSA-N -1 0 457.581 2.953 50 0 JFAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2c(c1)N(Cc1noc(C)n1)C(=O)CO2 ZINC000046145552 524246023 /nfs/dbraw/zinc/24/60/23/524246023.db2.gz URIJAPVGKGYWEI-UHFFFAOYSA-N -1 0 464.887 2.766 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCc3ccco3)c2c1 ZINC000033462726 524644064 /nfs/dbraw/zinc/64/40/64/524644064.db2.gz KVGFZDMFHLMFGE-UHFFFAOYSA-N -1 0 453.476 2.861 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2Oc2ccccc2)n(C)c(=O)c(=O)n3C)cc1OC ZINC000033265741 525080043 /nfs/dbraw/zinc/08/00/43/525080043.db2.gz NCMPFFHDBJTSRR-UHFFFAOYSA-N -1 0 497.529 2.848 50 0 JFAARM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)cc1OC ZINC000008648381 525083758 /nfs/dbraw/zinc/08/37/58/525083758.db2.gz XSGHNCIEJHKKEX-UHFFFAOYSA-N -1 0 453.498 2.602 50 0 JFAARM CS(=O)(=O)c1ccc(N2C[C@@H](c3nnc([N-]C(=O)c4ccc(Br)o4)o3)CC2=O)cc1 ZINC000033291451 525253258 /nfs/dbraw/zinc/25/32/58/525253258.db2.gz OZWNDKIQGDSBJE-JTQLQIEISA-N -1 0 495.311 2.601 50 0 JFAARM Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccccc3)[n-]c2=O)cc1Cl ZINC000012415085 525631726 /nfs/dbraw/zinc/63/17/26/525631726.db2.gz PBLFWNMNENPLPZ-UHFFFAOYSA-N -1 0 463.968 2.973 50 0 JFAARM Cc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)NC(C)(C)C)CC3)c(C(=O)[O-])c2)cc1 ZINC000033078804 526221705 /nfs/dbraw/zinc/22/17/05/526221705.db2.gz SAWSXSWIBNMLBK-UHFFFAOYSA-N -1 0 452.555 2.982 50 0 JFAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000012508080 527256937 /nfs/dbraw/zinc/25/69/37/527256937.db2.gz QURJUWMAORDSLB-UHFFFAOYSA-N -1 0 483.525 2.907 50 0 JFAARM COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(C)c2cc1OC ZINC000002131258 554060224 /nfs/dbraw/zinc/06/02/24/554060224.db2.gz ZQPXALIMOWAZQU-LJQANCHMSA-N -1 0 480.473 2.660 50 0 biogenic JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)nc(OC)n1 ZINC000002320966 554147320 /nfs/dbraw/zinc/14/73/20/554147320.db2.gz ZABDVTFTIFQMAE-UHFFFAOYSA-N -1 0 491.526 2.561 50 0 JFAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)nc21 ZINC000002429273 554203789 /nfs/dbraw/zinc/20/37/89/554203789.db2.gz NMACYVKZIUOPJV-UHFFFAOYSA-N -1 0 472.958 2.682 50 0 JFAARM O=C(CNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000002659955 554273758 /nfs/dbraw/zinc/27/37/58/554273758.db2.gz VIYSPRRRAMLICV-UHFFFAOYSA-N -1 0 486.984 2.514 50 0 JFAARM CCOc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[n-]2)cc1 ZINC000002712618 554298133 /nfs/dbraw/zinc/29/81/33/554298133.db2.gz ZJDLMMRKEWSHBO-UHFFFAOYSA-N -1 0 499.549 2.751 50 0 JFAARM COc1cccc(C(=O)[N-]S(=O)(=O)c2ccc(CCNC(=O)c3cccc(OC)c3)cc2)c1 ZINC000002729949 554314370 /nfs/dbraw/zinc/31/43/70/554314370.db2.gz VTAXRXGFBUPQTC-UHFFFAOYSA-N -1 0 468.531 2.795 50 0 JFAARM CCn1ncc(Br)c1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000002764831 554333391 /nfs/dbraw/zinc/33/33/91/554333391.db2.gz BZQHKZGIKJUIHB-UHFFFAOYSA-N -1 0 451.306 2.509 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccc(Cl)cc4)[C@@H]3SC2)s1 ZINC000002805405 554355896 /nfs/dbraw/zinc/35/58/96/554355896.db2.gz FHUYBQNSNOZWNF-WBMJQRKESA-N -1 0 482.996 2.644 50 0 JFAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002899914 554410037 /nfs/dbraw/zinc/41/00/37/554410037.db2.gz NXHGESSSLYCVPW-CNSVBDKNSA-N -1 0 478.526 2.505 50 0 JFAARM NS(=O)(=O)c1ccc(CCNC(=O)CCCCCn2c(=O)c3sccc3[n-]c2=S)cc1 ZINC000002925512 554410880 /nfs/dbraw/zinc/41/08/80/554410880.db2.gz NPZXTEDFGLSIMR-UHFFFAOYSA-N -1 0 480.637 2.687 50 0 JFAARM O=C([O-])c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl ZINC000004636370 554478651 /nfs/dbraw/zinc/47/86/51/554478651.db2.gz SEPUDYQPSBUNEP-UHFFFAOYSA-N -1 0 459.307 2.965 50 0 JFAARM COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)cc1 ZINC000006155930 554513115 /nfs/dbraw/zinc/51/31/15/554513115.db2.gz SOONJJYRAIKGMW-AWNIVKPZSA-N -1 0 470.507 2.955 50 0 JFAARM CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C1=O ZINC000008400721 554575913 /nfs/dbraw/zinc/57/59/13/554575913.db2.gz KNMFSOCFXTYMBG-PBJWJZLWSA-N -1 0 458.286 2.900 50 0 JFAARM CCOc1cc(C=NNC(=O)CN2CCOCC2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000008437663 554588396 /nfs/dbraw/zinc/58/83/96/554588396.db2.gz CKCYPIJIVUEIDU-UHFFFAOYSA-N -1 0 475.929 2.798 50 0 JFAARM CCOC(=O)c1[n-]n(C(=O)NC2CCCCC2)c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2 ZINC000008782006 554679105 /nfs/dbraw/zinc/67/91/05/554679105.db2.gz RVNXNVYLNHKCGS-RDJZCZTQSA-N -1 0 480.443 2.840 50 0 JFAARM CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000008876755 554771869 /nfs/dbraw/zinc/77/18/69/554771869.db2.gz CXOIAIBSUNQVID-LEWJYISDSA-N -1 0 491.548 2.863 50 0 biogenic JFAARM Cc1oc2c(c1C)c(C)cc1oc(=O)c(CC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)c(C)c21 ZINC000008876882 554772151 /nfs/dbraw/zinc/77/21/51/554772151.db2.gz ZMAWEYYSAUPMJC-NRFANRHFSA-N -1 0 456.495 2.657 50 0 biogenic JFAARM Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@]1(C3)C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O ZINC000009012199 554864497 /nfs/dbraw/zinc/86/44/97/554864497.db2.gz WMHVKQLNUFTBJG-LYZGTLIUSA-N -1 0 499.571 2.616 50 0 JFAARM Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)n2)cc1 ZINC000009129596 554928134 /nfs/dbraw/zinc/92/81/34/554928134.db2.gz RKSCYSRHKRSQPI-UHFFFAOYSA-N -1 0 476.518 2.692 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(/C=C/C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 ZINC000009130211 554929264 /nfs/dbraw/zinc/92/92/64/554929264.db2.gz UROUFOGUZNBLDN-SDNWHVSQSA-N -1 0 487.559 2.795 50 0 JFAARM CC(=O)N1CCCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NC[C@H]3CCCO3)ccc21 ZINC000009203170 554973494 /nfs/dbraw/zinc/97/34/94/554973494.db2.gz ZICARHYESLUPND-GOSISDBHSA-N -1 0 457.552 2.695 50 0 JFAARM COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCC(=O)[O-] ZINC000009234011 555007230 /nfs/dbraw/zinc/00/72/30/555007230.db2.gz WPHJTOZHGFFFKA-RGVLZGJSSA-N -1 0 482.514 2.780 50 0 JFAARM Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)n1-c1ccccc1 ZINC000009254191 555029769 /nfs/dbraw/zinc/02/97/69/555029769.db2.gz QHLNIEOGNHKSAF-UHFFFAOYSA-N -1 0 481.563 2.897 50 0 JFAARM COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2[N-]S(=O)(=O)c3ccccc3C2=O)cc1 ZINC000009255808 555032122 /nfs/dbraw/zinc/03/21/22/555032122.db2.gz LJPOHJUJZHFLQB-JOCHJYFZSA-N -1 0 490.541 2.722 50 0 JFAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000009288643 555062386 /nfs/dbraw/zinc/06/23/86/555062386.db2.gz JYWWTKASMKEKJX-AWEZNQCLSA-N -1 0 471.926 2.922 50 0 JFAARM O=C([O-])CCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br ZINC000009331195 555101045 /nfs/dbraw/zinc/10/10/45/555101045.db2.gz BOIUKKRQCKEKHZ-YBEGLDIGSA-N -1 0 475.295 2.930 50 0 JFAARM Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)CC2=O)cc1C ZINC000009356477 555121692 /nfs/dbraw/zinc/12/16/92/555121692.db2.gz AKASPFZRMHEMGJ-QGZVFWFLSA-N -1 0 465.535 2.886 50 0 JFAARM CCCN1C(=O)C(=CNc2ccc(C)c(S(=O)(=O)[N-]c3ccccc3OC)c2)C(=O)NC1=S ZINC000009439643 555209650 /nfs/dbraw/zinc/20/96/50/555209650.db2.gz KHGHSVKZUMWEHK-SSZFMOIBSA-N -1 0 488.591 2.754 50 0 JFAARM COc1ccc(NC(=O)[C@H](C)NC(=O)c2ccco2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009442919 555215647 /nfs/dbraw/zinc/21/56/47/555215647.db2.gz JYRMMDHMJNXXRZ-ZDUSSCGKSA-N -1 0 461.471 2.985 50 0 JFAARM COc1ccc(CCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1 ZINC000009467537 555244751 /nfs/dbraw/zinc/24/47/51/555244751.db2.gz YSGACUCQKJAWJE-UHFFFAOYSA-N -1 0 465.531 2.963 50 0 JFAARM CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@@H](NC(N)=O)C(C)C)ccc2OC)cc1 ZINC000009511934 555301362 /nfs/dbraw/zinc/30/13/62/555301362.db2.gz SVBYBTMABLGDFX-IBGZPJMESA-N -1 0 464.544 2.526 50 0 JFAARM CC(=O)Nc1nc(SCC(=O)NCc2ccc(C)cc2)[n-]c(=O)c1NC(=O)c1cccs1 ZINC000009518285 555312920 /nfs/dbraw/zinc/31/29/20/555312920.db2.gz YDYRVXKNZLIJMC-UHFFFAOYSA-N -1 0 471.564 2.759 50 0 JFAARM COc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)cc(=O)oc2c1 ZINC000009565577 555364862 /nfs/dbraw/zinc/36/48/62/555364862.db2.gz JOWTYDWWYLVAOA-UHFFFAOYSA-N -1 0 466.475 2.574 50 0 JFAARM O=C([O-])c1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000013340740 555376426 /nfs/dbraw/zinc/37/64/26/555376426.db2.gz WLRKOWNMVMFAJU-UHFFFAOYSA-N -1 0 490.515 2.758 50 0 JFAARM CC(=O)N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)CC1 ZINC000009670508 555387144 /nfs/dbraw/zinc/38/71/44/555387144.db2.gz KYCOXFDUCRVHSP-UHFFFAOYSA-N -1 0 472.386 2.616 50 0 JFAARM COc1ccccc1-n1cnnc1SCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000013394951 555394707 /nfs/dbraw/zinc/39/47/07/555394707.db2.gz RAQHXYIFDNQMLZ-KRWDZBQOSA-N -1 0 451.508 2.661 50 0 JFAARM CC(=O)c1cccc(N2C(=O)C[C@@H](Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)c1 ZINC000009683136 555410956 /nfs/dbraw/zinc/41/09/56/555410956.db2.gz UCINSWRJAGZDBC-GOSISDBHSA-N -1 0 470.532 2.891 50 0 JFAARM Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(N2C(=O)c4ccccc4C2=O)C3=O)c(C(=O)[O-])c1 ZINC000013549538 555491128 /nfs/dbraw/zinc/49/11/28/555491128.db2.gz REEAMWQWMGXJHE-UHFFFAOYSA-N -1 0 469.409 2.753 50 0 JFAARM COc1ccc(N2C(=O)C[C@@H](Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)cc1 ZINC000009779024 555498109 /nfs/dbraw/zinc/49/81/09/555498109.db2.gz WRCFNDKWVYIMPH-QGZVFWFLSA-N -1 0 458.521 2.697 50 0 JFAARM CCOC(=O)C1CCN(C(=O)Cc2csc([N-]S(=O)(=O)c3ccc(C)cc3)n2)CC1 ZINC000009828554 555526429 /nfs/dbraw/zinc/52/64/29/555526429.db2.gz LSVIDXOJMVLDSV-UHFFFAOYSA-N -1 0 451.570 2.597 50 0 JFAARM COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)cc1OCC(=O)[O-] ZINC000013635692 555545022 /nfs/dbraw/zinc/54/50/22/555545022.db2.gz CJELNMKISFKFHO-APSNUPSMSA-N -1 0 461.293 2.691 50 0 JFAARM Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)CC2=O)cc1 ZINC000009971369 555569243 /nfs/dbraw/zinc/56/92/43/555569243.db2.gz KVPCKVMOOKWAGP-KRWDZBQOSA-N -1 0 465.535 2.886 50 0 JFAARM O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2nc([N-]S(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000013721366 555596824 /nfs/dbraw/zinc/59/68/24/555596824.db2.gz CLRLCAYULQKQJC-CYBMUJFWSA-N -1 0 485.996 2.667 50 0 JFAARM O=C(CN1C(=O)S/C(=C\c2cc(Br)cc(Cl)c2[O-])C1=O)N1CCOCC1 ZINC000013881417 555640033 /nfs/dbraw/zinc/64/00/33/555640033.db2.gz CUZWMNRZKOVMGH-SDQBBNPISA-N -1 0 461.721 2.703 50 0 JFAARM C[C@H]1Cn2c(nc3c2c(=O)n(CC(=O)[O-])c(=O)n3C)N(c2ccc(Oc3ccccc3)cc2)C1 ZINC000010271968 555665346 /nfs/dbraw/zinc/66/53/46/555665346.db2.gz UNEYEDPHMJUDED-OAHLLOKOSA-N -1 0 461.478 2.561 50 0 JFAARM CCOC(=O)c1sc(NC(=O)CSc2nc3sc(C(=O)[O-])c(C)c3c(N)n2)nc1C ZINC000010274669 555670230 /nfs/dbraw/zinc/67/02/30/555670230.db2.gz UOKHCPCMKQNBLW-UHFFFAOYSA-N -1 0 467.554 2.953 50 0 JFAARM COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000020267707 555748964 /nfs/dbraw/zinc/74/89/64/555748964.db2.gz QPDWGBRCTNYQMJ-RLKVQFJASA-N -1 0 460.490 2.707 50 0 JFAARM COc1ccc2[nH]c3c([n-]c(=S)n(CCCCC(=O)NCCCN4CCOCC4)c3=O)c2c1 ZINC000020331368 555776609 /nfs/dbraw/zinc/77/66/09/555776609.db2.gz OVSOLDGNNZGGJT-UHFFFAOYSA-N -1 0 473.599 2.558 50 0 JFAARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1cccc(C(C)=O)c1 ZINC000020574786 555829543 /nfs/dbraw/zinc/82/95/43/555829543.db2.gz OHXOWJMYWINXOX-UHFFFAOYSA-N -1 0 465.487 2.890 50 0 JFAARM Cc1oc2c(cc3c(C)c(CC(=O)NCC(=O)N[C@@H](C(=O)[O-])C(C)C)c(=O)oc3c2C)c1C ZINC000011865395 555839939 /nfs/dbraw/zinc/83/99/39/555839939.db2.gz KZIQZVDQQZILKA-HXUWFJFHSA-N -1 0 456.495 2.657 50 0 JFAARM CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)C(=O)[O-] ZINC000011866743 555842428 /nfs/dbraw/zinc/84/24/28/555842428.db2.gz ZNNLKJNXTLVEMM-IQMFZBJNSA-N -1 0 466.490 2.569 50 0 JFAARM CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)[C@H]2SC1 ZINC000020602287 555843117 /nfs/dbraw/zinc/84/31/17/555843117.db2.gz FGWFXCNGWQJJSC-WMZHIEFXSA-N -1 0 460.515 2.911 50 0 JFAARM O=C([O-])COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O ZINC000015008857 555853088 /nfs/dbraw/zinc/85/30/88/555853088.db2.gz MCIRYEBTTZQEOV-YBFXNURJSA-N -1 0 452.488 2.771 50 0 JFAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(Cl)c(Cl)c1 ZINC000011997879 555880064 /nfs/dbraw/zinc/88/00/64/555880064.db2.gz UQMRKHINWFKWKV-UHFFFAOYSA-N -1 0 465.336 2.869 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1C ZINC000015563430 555915774 /nfs/dbraw/zinc/91/57/74/555915774.db2.gz BCCMEQGBBOCCFG-UHFFFAOYSA-N -1 0 483.546 2.996 50 0 JFAARM COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)cc1 ZINC000015720833 555954841 /nfs/dbraw/zinc/95/48/41/555954841.db2.gz FGIAJEGBVINDTH-UHFFFAOYSA-N -1 0 457.489 2.527 50 0 JFAARM CCc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCN(CCO)CC3)c([O-])n2n1 ZINC000022854606 555961214 /nfs/dbraw/zinc/96/12/14/555961214.db2.gz YMONYGAHUVXFAC-MRXNPFEDSA-N -1 0 466.405 2.521 50 0 JFAARM CCc1nc2sc([C@H](c3ccc(C(F)(F)F)cc3)N3CCN(CCO)CC3)c([O-])n2n1 ZINC000022854610 555961216 /nfs/dbraw/zinc/96/12/16/555961216.db2.gz RTVKEKCKDGWDTE-INIZCTEOSA-N -1 0 455.506 2.777 50 0 JFAARM O=C(NCCOc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1ccc([C@@H]2CNC(=O)C2)cc1 ZINC000012376794 555964704 /nfs/dbraw/zinc/96/47/04/555964704.db2.gz JEWUUWVGXVKMEU-IBGZPJMESA-N -1 0 479.558 2.900 50 0 JFAARM COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000012382148 555970847 /nfs/dbraw/zinc/97/08/47/555970847.db2.gz VWFQSUWKJRZIJS-RLGUWMIQSA-N -1 0 454.479 2.810 50 0 JFAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC(=O)N1CCN(c3ccc(F)cc3)CC1)c2=O ZINC000012415874 555977490 /nfs/dbraw/zinc/97/74/90/555977490.db2.gz UKXKECPCCYAXAE-UHFFFAOYSA-N -1 0 470.526 2.724 50 0 JFAARM CCc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(=O)[n-]2)cc1 ZINC000023118984 556012505 /nfs/dbraw/zinc/01/25/05/556012505.db2.gz UNZBYENQGBFIEW-UHFFFAOYSA-N -1 0 459.549 2.905 50 0 JFAARM CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(OC)cc(OC)c3)[n-]c2=O)cc1 ZINC000023119055 556012852 /nfs/dbraw/zinc/01/28/52/556012852.db2.gz XKLBEXKQOBVSAA-UHFFFAOYSA-N -1 0 489.575 2.913 50 0 JFAARM C[C@H](OC(=O)c1cc(F)cc(F)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000012548472 556026430 /nfs/dbraw/zinc/02/64/30/556026430.db2.gz VXOBVVYADKPADN-LBPRGKRZSA-N -1 0 462.434 2.740 50 0 JFAARM COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)ccc1C ZINC000012557109 556044295 /nfs/dbraw/zinc/04/42/95/556044295.db2.gz WIPWERUOGAQYLJ-OAHLLOKOSA-N -1 0 470.507 2.778 50 0 JFAARM O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000012557086 556044331 /nfs/dbraw/zinc/04/43/31/556044331.db2.gz QIZYZWXCDOKQRJ-UHFFFAOYSA-N -1 0 459.915 2.689 50 0 JFAARM O=C(CCc1nc(-c2ccsc2)no1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000012557238 556044899 /nfs/dbraw/zinc/04/48/99/556044899.db2.gz RQSLLESVPZBXBM-UHFFFAOYSA-N -1 0 456.509 2.960 50 0 JFAARM CN(C)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1 ZINC000012561060 556053821 /nfs/dbraw/zinc/05/38/21/556053821.db2.gz AFEQNCUFLXKVEX-UHFFFAOYSA-N -1 0 482.580 2.510 50 0 JFAARM COc1ccccc1-n1c(SCC(=O)N2CCCC[C@H]2C(=O)[O-])nnc1N1CCCCC1 ZINC000012561283 556054422 /nfs/dbraw/zinc/05/44/22/556054422.db2.gz DHPDUDPDZZNBLF-KRWDZBQOSA-N -1 0 459.572 2.824 50 0 JFAARM CC[C@@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)C(=O)[O-] ZINC000015956131 556088360 /nfs/dbraw/zinc/08/83/60/556088360.db2.gz BEGSKRDNRQUKSN-OYLFLEFRSA-N -1 0 466.490 2.571 50 0 JFAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)C(=O)[O-] ZINC000015956133 556088418 /nfs/dbraw/zinc/08/84/18/556088418.db2.gz BEGSKRDNRQUKSN-MYYSRTQBSA-N -1 0 466.490 2.571 50 0 JFAARM CC[C@H](C)[C@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)coc3cc2oc1=O)C(=O)[O-] ZINC000015958486 556089929 /nfs/dbraw/zinc/08/99/29/556089929.db2.gz OBLHLIOOHYDCRI-YTEVENLXSA-N -1 0 456.495 2.820 50 0 JFAARM CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N2CCC[C@@H]2C(=O)[O-])CC1 ZINC000015959763 556091722 /nfs/dbraw/zinc/09/17/22/556091722.db2.gz YEPOGTXYAXRJEE-WZOJCFFYSA-N -1 0 467.607 2.924 50 0 JFAARM CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N2CCC[C@@H]2C(=O)[O-])CC1 ZINC000015959964 556092465 /nfs/dbraw/zinc/09/24/65/556092465.db2.gz TVQFQMQIUNXHDP-OPQOLIRYSA-N -1 0 453.580 2.534 50 0 JFAARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CO)C(=O)[O-] ZINC000012661549 556101331 /nfs/dbraw/zinc/10/13/31/556101331.db2.gz WTEHIYJRQNEEGH-KPCQLVSVSA-N -1 0 475.582 2.772 50 0 biogenic JFAARM CC(C)n1nc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c2ccccc2c1=O ZINC000016024857 556115658 /nfs/dbraw/zinc/11/56/58/556115658.db2.gz NCEBLDSDWHBZGL-UHFFFAOYSA-N -1 0 464.507 2.821 50 0 JFAARM C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCC(C(=O)[O-])(c4ccccc4)CC3)c2)C[C@@H](C)O1 ZINC000012979780 556172992 /nfs/dbraw/zinc/17/29/92/556172992.db2.gz JHWHZEUBAADQJK-RTBURBONSA-N -1 0 486.590 2.743 50 0 JFAARM O=C(c1ccco1)N1CCN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)CC1 ZINC000013037890 556233454 /nfs/dbraw/zinc/23/34/54/556233454.db2.gz WVGPKFMAUHFCTF-UHFFFAOYSA-N -1 0 463.519 2.986 50 0 JFAARM CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc3c(cc2Br)NC(=O)CO3)cc1 ZINC000031665707 556401508 /nfs/dbraw/zinc/40/15/08/556401508.db2.gz QBYNDVATTLROHV-UHFFFAOYSA-N -1 0 455.286 2.758 50 0 JFAARM CC(C)(C)OC(=O)N1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1 ZINC000031818514 556408081 /nfs/dbraw/zinc/40/80/81/556408081.db2.gz PYQPXPNWLAMELK-FQEVSTJZSA-N -1 0 474.514 2.650 50 0 JFAARM CC(C)(C)NC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccc(F)cc2)CC1 ZINC000032946786 556562080 /nfs/dbraw/zinc/56/20/80/556562080.db2.gz PWIYNOZLSJPTPL-UHFFFAOYSA-N -1 0 456.518 2.813 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1 ZINC000033026860 563110445 /nfs/dbraw/zinc/11/04/45/563110445.db2.gz BBOZARZANNEMRJ-UHFFFAOYSA-N -1 0 469.519 2.687 50 0 JFAARM COCCOc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C ZINC000058148419 569602097 /nfs/dbraw/zinc/60/20/97/569602097.db2.gz CIFYBCAMNYGXCW-UHFFFAOYSA-N -1 0 459.446 2.722 50 0 JFAARM COc1ccc(S(=O)(=O)Nc2ccc(N3CCCN(c4ncccn4)CC3)cc2C(=O)[O-])cc1 ZINC000033007157 569615477 /nfs/dbraw/zinc/61/54/77/569615477.db2.gz DVGJOAAKCCPNOU-UHFFFAOYSA-N -1 0 483.550 2.701 50 0 JFAARM CCN(CC)C(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3F)c(C(=O)[O-])c2)CC1 ZINC000064589540 569621042 /nfs/dbraw/zinc/62/10/42/569621042.db2.gz WMHRXIGTAQGBPO-UHFFFAOYSA-N -1 0 456.518 2.767 50 0 JFAARM CCN(CC)C(=O)CN1CCN(c2ccc(NC(=O)Cc3ccc(OC)cc3)c(C(=O)[O-])c2)CC1 ZINC000064590419 569621481 /nfs/dbraw/zinc/62/14/81/569621481.db2.gz RRHMGWFJUWKYNT-UHFFFAOYSA-N -1 0 482.581 2.565 50 0 biogenic JFAARM CC(C)C(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)[n-]c1=O ZINC000064774573 569626709 /nfs/dbraw/zinc/62/67/09/569626709.db2.gz ISTKKQZXMUXOBL-UHFFFAOYSA-N -1 0 466.523 2.668 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc2c(cc1Cl)N(Cc1noc(C)n1)C(=O)CO2 ZINC000065022457 569649130 /nfs/dbraw/zinc/64/91/30/569649130.db2.gz NRSAIYBEEDSVPR-UHFFFAOYSA-N -1 0 464.887 2.766 50 0 JFAARM CCCCOc1cccc(-c2nnc(CCC(=O)N3CCN(C(=O)OCC)CC3)c(=O)[n-]2)c1 ZINC000034764876 569658244 /nfs/dbraw/zinc/65/82/44/569658244.db2.gz AYDQLGFPCUCLGX-UHFFFAOYSA-N -1 0 457.531 2.656 50 0 JFAARM COCCOc1ccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[n-]2)cc1OC ZINC000034767209 569658703 /nfs/dbraw/zinc/65/87/03/569658703.db2.gz UNDKJPSMRMCACS-UHFFFAOYSA-N -1 0 466.538 2.960 50 0 JFAARM CCOC(=O)N1CCN(C(=O)CCc2nnc(-c3ccc(OCC4CCC4)c(OC)c3)[n-]c2=O)CC1 ZINC000034767331 569658787 /nfs/dbraw/zinc/65/87/87/569658787.db2.gz TUVOXBMTYPUCOP-UHFFFAOYSA-N -1 0 499.568 2.665 50 0 JFAARM COc1cc(OC)cc(-c2nnc(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)[n-]2)c1 ZINC000034768178 569658856 /nfs/dbraw/zinc/65/88/56/569658856.db2.gz UJTOPUOZCHYNJY-UHFFFAOYSA-N -1 0 463.538 2.538 50 0 JFAARM CCc1cccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)sc2C)c1 ZINC000065097736 569661665 /nfs/dbraw/zinc/66/16/65/569661665.db2.gz WJVOAICAGDMXTL-UHFFFAOYSA-N -1 0 462.553 2.942 50 0 JFAARM CCOc1ccccc1[N-]S(=O)(=O)c1cc(-c2noc(C(=O)N3CCOCC3)n2)ccc1C ZINC000065319043 569673663 /nfs/dbraw/zinc/67/36/63/569673663.db2.gz ZBDMVLAWPZPDAJ-UHFFFAOYSA-N -1 0 472.523 2.717 50 0 JFAARM CCOC(=O)[C@@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(C)cc3C)cc2C(=O)[O-])C1 ZINC000035397293 569687919 /nfs/dbraw/zinc/68/79/19/569687919.db2.gz AXLDWNMMBMYCPV-MRXNPFEDSA-N -1 0 461.540 2.977 50 0 JFAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)C3CN(C(=O)c4ccc(F)c(F)c4)C3)cc2)n1 ZINC000070655744 569695515 /nfs/dbraw/zinc/69/55/15/569695515.db2.gz MIXMFHJCQYXIOE-UHFFFAOYSA-N -1 0 487.488 2.575 50 0 JFAARM Cc1noc(C)c1-n1nc(-c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cn3)c2)ccc1=O ZINC000085651964 569713672 /nfs/dbraw/zinc/71/36/72/569713672.db2.gz VBZYCDAYNDYZKT-UHFFFAOYSA-N -1 0 451.508 2.739 50 0 JFAARM O=C([O-])c1ccccc1NC(=O)c1cc(Cl)c(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000096562412 569741217 /nfs/dbraw/zinc/74/12/17/569741217.db2.gz MRVFRKAPRAFDKR-UHFFFAOYSA-N -1 0 459.307 2.965 50 0 JFAARM O=C(Nn1c(Cc2ccccc2)nc2ccccc2c1=O)c1c([O-])c2cccc3c2n(c1=O)CC3 ZINC000100621349 569765716 /nfs/dbraw/zinc/76/57/16/569765716.db2.gz AJRLGJKOPZOGNR-UHFFFAOYSA-N -1 0 464.481 2.948 50 0 biogenic JFAARM CCN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)[O-])cc32)CC1 ZINC000036353727 569771386 /nfs/dbraw/zinc/77/13/86/569771386.db2.gz FBKKLGNUIYPGHR-FIKGOQFSSA-N -1 0 454.527 2.537 50 0 JFAARM O=C([O-])Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(c3ccccn3)CC2)c2ccc(Br)cc21 ZINC000036354125 569771659 /nfs/dbraw/zinc/77/16/59/569771659.db2.gz ZKHQFASBCCEHMF-FQEVSTJZSA-N -1 0 473.327 2.831 50 0 JFAARM Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036357523 569771984 /nfs/dbraw/zinc/77/19/84/569771984.db2.gz VUMRFZAPTXSREQ-JOCHJYFZSA-N -1 0 451.479 2.549 50 0 JFAARM O=C([O-])Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(Cc3cccnc3)CC2)c2ccc(Br)cc21 ZINC000036365179 569772829 /nfs/dbraw/zinc/77/28/29/569772829.db2.gz MUMJZETWWYXZQU-NRFANRHFSA-N -1 0 487.354 2.827 50 0 JFAARM Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036364912 569772857 /nfs/dbraw/zinc/77/28/57/569772857.db2.gz JDYDLVVRZPZFBH-QFIPXVFZSA-N -1 0 451.479 2.549 50 0 JFAARM COC(=O)c1cn(C)c(-c2ccc([N-]S(=O)(=O)c3ccsc3C(=O)OC)cc2)c1C(=O)OC ZINC000036393982 569774771 /nfs/dbraw/zinc/77/47/71/569774771.db2.gz XIDKHADTCMXZDU-UHFFFAOYSA-N -1 0 492.531 2.914 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccccc4)no3)c=2c(=O)n1-c1ccc(Br)cc1 ZINC000101076293 569781685 /nfs/dbraw/zinc/78/16/85/569781685.db2.gz BBRJRWQBYQHFDA-JKSUJKDBSA-N -1 0 453.256 2.993 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1ccccc1 ZINC000101109406 569783081 /nfs/dbraw/zinc/78/30/81/569783081.db2.gz VKYGBRBUGZDWPM-HOTGVXAUSA-N -1 0 453.256 2.993 50 0 JFAARM CCc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)cc1 ZINC000101165761 569785549 /nfs/dbraw/zinc/78/55/49/569785549.db2.gz LIIFZHXQRFJENU-QZTJIDSGSA-N -1 0 456.300 2.943 50 0 JFAARM COc1cc(OC)cc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Cl)cc5)no4)c=3c2=O)c1 ZINC000101262488 569788333 /nfs/dbraw/zinc/78/83/33/569788333.db2.gz QYTJKXNYABOYMD-QZTJIDSGSA-N -1 0 468.857 2.901 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccccc5Cl)no4)c=3c2=O)cc1OC ZINC000101271716 569788661 /nfs/dbraw/zinc/78/86/61/569788661.db2.gz JPRHKWCBFXBGKZ-QZTJIDSGSA-N -1 0 468.857 2.901 50 0 JFAARM CCc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cc(Cl)c(OC)cc4OC)c=3c2=O)cc1 ZINC000101270431 569788670 /nfs/dbraw/zinc/78/86/70/569788670.db2.gz RSGAKJJKFFSUAD-UXHICEINSA-N -1 0 471.901 2.852 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101272594 569788737 /nfs/dbraw/zinc/78/87/37/569788737.db2.gz PKHHXOALSBVDOR-MOPGFXCFSA-N -1 0 466.429 2.776 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Cl)cc5)no4)c=3c2=O)cc1OC ZINC000101272290 569788742 /nfs/dbraw/zinc/78/87/42/569788742.db2.gz FQHMTZKDHOTNNN-ROUUACIJSA-N -1 0 468.857 2.901 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101272637 569788764 /nfs/dbraw/zinc/78/87/64/569788764.db2.gz NBGHOWHQUKVOQV-MOPGFXCFSA-N -1 0 484.419 2.916 50 0 JFAARM Cc1cccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)c1C ZINC000101387740 569795773 /nfs/dbraw/zinc/79/57/73/569795773.db2.gz GDDZDMSMLCUVQJ-QZTJIDSGSA-N -1 0 456.300 2.998 50 0 JFAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(OC)c(Cl)c4)c=3c2=O)cc1 ZINC000101416965 569797383 /nfs/dbraw/zinc/79/73/83/569797383.db2.gz NVVVWSMHQKPFLP-OALUTQOASA-N -1 0 457.874 2.679 50 0 JFAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(OC)c(Cl)c4)c=3c2=O)cc1 ZINC000101416967 569797392 /nfs/dbraw/zinc/79/73/92/569797392.db2.gz NVVVWSMHQKPFLP-MOPGFXCFSA-N -1 0 457.874 2.679 50 0 JFAARM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4cccc(Cl)c4)c3=O)=NN2C(C)=O)cc1OC ZINC000101455777 569797983 /nfs/dbraw/zinc/79/79/83/569797983.db2.gz OQRSSSXOWHJJFU-KRWDZBQOSA-N -1 0 484.896 2.600 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3cccs3)cc2)nn1 ZINC000038181106 569800233 /nfs/dbraw/zinc/80/02/33/569800233.db2.gz IPEUGJBDKNLSQK-POHAHGRESA-N -1 0 475.577 2.874 50 0 JFAARM CCOc1ccccc1N(Cc1nn2c([n-]1)nc(C)cc2=O)S(=O)(=O)c1ccc(C)cc1 ZINC000101582617 569801548 /nfs/dbraw/zinc/80/15/48/569801548.db2.gz XSIXLZNRRABABO-UHFFFAOYSA-N -1 0 453.524 2.829 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)C[C@@H]1c1ccc(OC)cc1OC ZINC000101765301 569804268 /nfs/dbraw/zinc/80/42/68/569804268.db2.gz KCQQRYUSMJIMBR-GOSISDBHSA-N -1 0 498.923 2.990 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)C[C@H]1c1ccccc1OC ZINC000101765345 569804271 /nfs/dbraw/zinc/80/42/71/569804271.db2.gz JLKRJUWOPRQALY-KRWDZBQOSA-N -1 0 468.897 2.981 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@H]1c1ccccc1OC ZINC000101765626 569804492 /nfs/dbraw/zinc/80/44/92/569804492.db2.gz KFTNSWAWRIUCHS-KRWDZBQOSA-N -1 0 468.897 2.981 50 0 JFAARM COc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2ccc(OC)cc2)n(C)c(=O)c(=O)n3C)cc1 ZINC000102512985 569813757 /nfs/dbraw/zinc/81/37/57/569813757.db2.gz HSXAYIDETZKURE-UHFFFAOYSA-N -1 0 497.529 2.848 50 0 JFAARM COc1ccc(N2C(=O)C[C@H](Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)c(OC)c1 ZINC000102988191 569830616 /nfs/dbraw/zinc/83/06/16/569830616.db2.gz FHALGFHVVKKPHZ-INIZCTEOSA-N -1 0 488.547 2.705 50 0 JFAARM COc1ccc(N(Cc2nn3c([n-]2)nc(C)cc3=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000046020735 569842230 /nfs/dbraw/zinc/84/22/30/569842230.db2.gz RZIMFKGKUAUHQL-UHFFFAOYSA-N -1 0 479.493 2.607 50 0 JFAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(Br)cc3)[C@@H]2C1=O ZINC000238881845 570047165 /nfs/dbraw/zinc/04/71/65/570047165.db2.gz BKXAIHBEWJHDDZ-SAOCDVCDSA-N -1 0 521.414 2.757 50 0 JFAARM CCN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)[C@H]4CC=CC[C@H]4C(=O)[O-])ccc32)CC1 ZINC000245255036 570059885 /nfs/dbraw/zinc/05/98/85/570059885.db2.gz DVWWEPMISUZXGE-UEXGIBASSA-N -1 0 454.527 2.537 50 0 JFAARM CSCC[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000245329235 570066185 /nfs/dbraw/zinc/06/61/85/570066185.db2.gz YNASOJLSRJDWOC-TVFCKZIOSA-N -1 0 487.663 2.781 50 0 JFAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(F)cc3)[C@@H]2C1=O ZINC000245380971 570067654 /nfs/dbraw/zinc/06/76/54/570067654.db2.gz XUWFVQKDXKTRRI-QJXFVLBISA-N -1 0 474.535 2.524 50 0 JFAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccccc3)[C@@H]2C1=O ZINC000247423498 570068175 /nfs/dbraw/zinc/06/81/75/570068175.db2.gz RWVOQWRAWNRIMW-DGJKUZGGSA-N -1 0 470.572 2.775 50 0 JFAARM COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CCOC[C@H]43)C2=O)cc1 ZINC000248150712 570075407 /nfs/dbraw/zinc/07/54/07/570075407.db2.gz VQQBLKHEEXIGHL-AVRDEDQJSA-N -1 0 475.423 2.745 50 0 JFAARM Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N[C@@H](C)C(=O)[O-])S3)[C@@H](c3ccc(O)cc3)C2)cc1 ZINC000252494747 570082124 /nfs/dbraw/zinc/08/21/24/570082124.db2.gz ODNWPTRWKQYMAO-KPOBHBOGSA-N -1 0 480.546 2.829 50 0 JFAARM CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000252693324 570094575 /nfs/dbraw/zinc/09/45/75/570094575.db2.gz CFHPYBICEFNNRW-XSLAGTTESA-N -1 0 455.596 2.684 50 0 biogenic JFAARM CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@H](C(=O)[O-])C(C)C)CC1 ZINC000252693322 570094629 /nfs/dbraw/zinc/09/46/29/570094629.db2.gz CFHPYBICEFNNRW-TVFCKZIOSA-N -1 0 455.596 2.684 50 0 biogenic JFAARM COc1cc([C@@H](CC(=O)NCCc2ccc(O)cc2)c2c([O-])cc(C)oc2=O)cc2c1OCO2 ZINC000253471263 570099354 /nfs/dbraw/zinc/09/93/54/570099354.db2.gz ONDDKEFCULDSOU-GOSISDBHSA-N -1 0 467.474 2.978 50 0 JFAARM COC(=O)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C ZINC000257348236 570152341 /nfs/dbraw/zinc/15/23/41/570152341.db2.gz CQDUGLDCRQRYSF-HWUUMNGDSA-N -1 0 464.555 2.745 50 0 JFAARM COc1ccc([C@@H](CC(=O)NCCCn2ccnc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263584858 570170735 /nfs/dbraw/zinc/17/07/35/570170735.db2.gz BPQKEUJZIUBUPL-QGZVFWFLSA-N -1 0 471.510 2.605 50 0 biogenic JFAARM COc1ccc([C@@H](CC(=O)NCc2ccccn2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263588739 570172549 /nfs/dbraw/zinc/17/25/49/570172549.db2.gz XWOPAJWUQYTQKQ-QGZVFWFLSA-N -1 0 454.479 2.913 50 0 JFAARM O=C([O-])CCn1c(=O)c2sccc2nc1SCc1cc(=O)n2cc(Br)ccc2n1 ZINC000002932450 194173734 /nfs/dbraw/zinc/17/37/34/194173734.db2.gz MMHSDIQFAAGHOX-UHFFFAOYSA-N -1 0 493.364 2.995 50 0 JFAARM O=C(CCCn1c(=O)c2cc(Br)ccc2[n-]c1=S)N1CCN(c2ncccn2)CC1 ZINC000002973781 194190121 /nfs/dbraw/zinc/19/01/21/194190121.db2.gz SLIWAUZVRLATCJ-UHFFFAOYSA-N -1 0 489.399 2.741 50 0 JFAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000003208378 194239383 /nfs/dbraw/zinc/23/93/83/194239383.db2.gz YHAHXHDUMSKBDY-UHFFFAOYSA-N -1 0 492.604 2.981 50 0 JFAARM CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000003312560 194277427 /nfs/dbraw/zinc/27/74/27/194277427.db2.gz LTWLVGHLYJOMCE-UHFFFAOYSA-N -1 0 489.579 2.560 50 0 JFAARM COc1ccc(/C=C\C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3nccnc3OC)cc2)cc1 ZINC000004522289 194391641 /nfs/dbraw/zinc/39/16/41/194391641.db2.gz KXSWPUSNEYBZIU-XGICHPGQSA-N -1 0 499.574 2.821 50 0 JFAARM CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009129107 194558040 /nfs/dbraw/zinc/55/80/40/194558040.db2.gz FTVJLXVQWDQOOG-LEWJYISDSA-N -1 0 462.506 2.715 50 0 JFAARM COc1cccc([N-]S(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)c1 ZINC000009226070 194612911 /nfs/dbraw/zinc/61/29/11/194612911.db2.gz ICQIJRZCTXMCFS-UHFFFAOYSA-N -1 0 453.476 2.696 50 0 JFAARM CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000009305275 194677010 /nfs/dbraw/zinc/67/70/10/194677010.db2.gz UHOCWYSCWVAFTB-UHFFFAOYSA-N -1 0 499.549 2.674 50 0 JFAARM O=C(Cc1csc([N-]S(=O)(=O)c2ccc(Cl)cc2)n1)NC[C@H](O)c1ccccc1 ZINC000009421839 194765161 /nfs/dbraw/zinc/76/51/61/194765161.db2.gz DXRTVFWAQUSEFB-KRWDZBQOSA-N -1 0 451.957 2.990 50 0 JFAARM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1 ZINC000009631146 194828520 /nfs/dbraw/zinc/82/85/20/194828520.db2.gz WOFZINJYENIFLR-UHFFFAOYSA-N -1 0 458.540 2.854 50 0 JFAARM Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc4c(cc3C(=O)[O-])OCCCO4)CC2)cc1 ZINC000009691122 194894505 /nfs/dbraw/zinc/89/45/05/194894505.db2.gz LIXLJZVFAPXUTL-UHFFFAOYSA-N -1 0 474.535 2.894 50 0 JFAARM CCOc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)cc1 ZINC000009674798 194881409 /nfs/dbraw/zinc/88/14/09/194881409.db2.gz HUDMPFOSWPBKHA-MSOLQXFVSA-N -1 0 472.299 2.780 50 0 JFAARM COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc4c(cc3C(=O)[O-])OCCCO4)CC2)cc1 ZINC000009790074 194965855 /nfs/dbraw/zinc/96/58/55/194965855.db2.gz JNXVFRVEWFBXQJ-UHFFFAOYSA-N -1 0 490.534 2.594 50 0 JFAARM O=C([O-])c1cnc(SCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1 ZINC000012604355 195049224 /nfs/dbraw/zinc/04/92/24/195049224.db2.gz CPGYXSPZBGCZLK-UHFFFAOYSA-N -1 0 489.575 2.763 50 0 JFAARM C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccco1 ZINC000012618238 195055738 /nfs/dbraw/zinc/05/57/38/195055738.db2.gz KADVESHCJRIQKV-OAHLLOKOSA-N -1 0 486.502 2.713 50 0 JFAARM O=C(c1oc2ccccc2c1[N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)N1CCOCC1 ZINC000012650579 195075975 /nfs/dbraw/zinc/07/59/75/195075975.db2.gz IEGOFLBAJAVKEV-UHFFFAOYSA-N -1 0 455.492 2.591 50 0 JFAARM CC[C@@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000012890987 195172781 /nfs/dbraw/zinc/17/27/81/195172781.db2.gz WEDOAJAGPMLNBD-JZGRTCEGSA-N -1 0 478.615 2.917 50 0 biogenic JFAARM CC[C@@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000012891282 195173033 /nfs/dbraw/zinc/17/30/33/195173033.db2.gz WEDOAJAGPMLNBD-XIVBQZFQSA-N -1 0 478.615 2.917 50 0 biogenic JFAARM O=C([O-])[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000020676948 195201893 /nfs/dbraw/zinc/20/18/93/195201893.db2.gz STQXPOUYAJYTCB-YADARESESA-N -1 0 483.590 2.677 50 0 JFAARM CCOc1ccc(OCC)c([N-]S(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCOCC2)c1 ZINC000021154361 195284209 /nfs/dbraw/zinc/28/42/09/195284209.db2.gz YVHNZZWATWZZET-UHFFFAOYSA-N -1 0 465.572 2.713 50 0 JFAARM CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)CC(C)C)ccc3n2)CC1 ZINC000033260708 519877063 /nfs/dbraw/zinc/87/70/63/519877063.db2.gz IKLJXOIAYPZZJH-UHFFFAOYSA-N -1 0 455.559 2.566 50 0 JFAARM CCCC(=O)Nc1ccc2nc(N3CCN(CC(=O)NC(C)(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000033260622 519878765 /nfs/dbraw/zinc/87/87/65/519878765.db2.gz DSZMEHJLTPCZJJ-UHFFFAOYSA-N -1 0 455.559 2.708 50 0 JFAARM CCN(CC)C(=O)CN1CCN(c2ccc(NC(=O)Cc3cccs3)c(C(=O)[O-])c2)CC1 ZINC000045967762 520481997 /nfs/dbraw/zinc/48/19/97/520481997.db2.gz CYXAIXWGGXOYSH-UHFFFAOYSA-N -1 0 458.584 2.618 50 0 JFAARM CCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1 ZINC000033253166 520617097 /nfs/dbraw/zinc/61/70/97/520617097.db2.gz YATKEXLZQMQNPG-UHFFFAOYSA-N -1 0 488.610 2.532 50 0 JFAARM CCOC(=O)[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(OC)cc2)C1 ZINC000033253856 521121588 /nfs/dbraw/zinc/12/15/88/521121588.db2.gz XPNCHYVZVYSEDS-MRXNPFEDSA-N -1 0 462.524 2.974 50 0 JFAARM CCOC(=O)[C@@](O)(c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(OC)c1)C(F)(F)F ZINC000004208919 521176370 /nfs/dbraw/zinc/17/63/70/521176370.db2.gz YJCAURZMWREMKW-IBGZPJMESA-N -1 0 490.456 2.827 50 0 JFAARM CCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)C=CC(=O)[O-])cc3)C2=O)cc1 ZINC000022704139 521483368 /nfs/dbraw/zinc/48/33/68/521483368.db2.gz URLGQOUUPUJCNM-IENJSVCTSA-N -1 0 468.487 2.867 50 0 JFAARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cc(C)cc(C)c1)CN(C(=O)c1ccnn1C)CC2 ZINC000012246673 521792807 /nfs/dbraw/zinc/79/28/07/521792807.db2.gz CJHDFBZHKAAGJB-UHFFFAOYSA-N -1 0 488.591 2.884 50 0 JFAARM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(C)c(S(=O)(=O)N(C)C)c1 ZINC000016147032 523508182 /nfs/dbraw/zinc/50/81/82/523508182.db2.gz SCNPVVRAJWSDFL-UHFFFAOYSA-N -1 0 463.375 2.817 50 0 JFAARM COc1ccc(C)cc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2 ZINC000021778187 523824655 /nfs/dbraw/zinc/82/46/55/523824655.db2.gz MZBPSPSMRDRNOP-QZTJIDSGSA-N -1 0 472.299 2.698 50 0 JFAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1noc(C)n1 ZINC000064946858 524246179 /nfs/dbraw/zinc/24/61/79/524246179.db2.gz SKCROUZQFAHTIS-UHFFFAOYSA-N -1 0 450.860 2.797 50 0 JFAARM COc1ccc(S(=O)(=O)Nc2ccc(N3CCC(C(N)=O)CC3)c(C(=O)[O-])c2)cc1Cl ZINC000033253529 525082961 /nfs/dbraw/zinc/08/29/61/525082961.db2.gz OMKNQIPULRUJBJ-UHFFFAOYSA-N -1 0 467.931 2.549 50 0 JFAARM CS(=O)(=O)c1ccc(N2C[C@H](c3nnc([N-]C(=O)c4c(F)cccc4F)o3)CC2=O)cc1 ZINC000033291487 525253706 /nfs/dbraw/zinc/25/37/06/525253706.db2.gz AGKYRTAPLAVCQZ-LLVKDONJSA-N -1 0 462.434 2.524 50 0 JFAARM C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(N)c1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000009508472 525893266 /nfs/dbraw/zinc/89/32/66/525893266.db2.gz NSAVGCUWOXIIAQ-HNNXBMFYSA-N -1 0 497.529 2.660 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc(Cl)cc4)[C@H]3SC2)s1 ZINC000002805404 526382294 /nfs/dbraw/zinc/38/22/94/526382294.db2.gz FHUYBQNSNOZWNF-BLLLJJGKSA-N -1 0 482.996 2.644 50 0 JFAARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3cccc(F)c3)cn2C)sc1C(=O)N1CCOCC1 ZINC000065137557 526561983 /nfs/dbraw/zinc/56/19/83/526561983.db2.gz LHAGHCVSUWQORZ-UHFFFAOYSA-N -1 0 464.544 2.869 50 0 JFAARM O=C(Cn1c([O-])nc2c(-c3ccccc3F)c[nH]c2c1=O)N1CCN(Cc2ccccc2)CC1 ZINC000033038099 527355883 /nfs/dbraw/zinc/35/58/83/527355883.db2.gz OIHRPXAGQKSULU-UHFFFAOYSA-N -1 0 461.497 2.581 50 0 JFAARM CCc1cc(Br)ccc1-n1c(=O)c2[n-][nH]n(CC(=O)Nc3ccccc3)c=2c1=O ZINC000102926415 536095187 /nfs/dbraw/zinc/09/51/87/536095187.db2.gz CJRKLBPYPUTTDF-ZWKOTPCHSA-N -1 0 456.300 2.943 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)nc(OC)n1 ZINC000000715360 553768592 /nfs/dbraw/zinc/76/85/92/553768592.db2.gz VJMDKRIPCDXIAI-UHFFFAOYSA-N -1 0 483.300 2.902 50 0 JFAARM COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)CC2=O)cc1 ZINC000000904561 553837242 /nfs/dbraw/zinc/83/72/42/553837242.db2.gz ZWNFATWHMGHTGX-QGZVFWFLSA-N -1 0 495.561 2.894 50 0 JFAARM CC(C)[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N1C(=O)c2ccccc2C1=O ZINC000000921078 553853937 /nfs/dbraw/zinc/85/39/37/553853937.db2.gz IMQLRZJKUIZJGQ-IBGZPJMESA-N -1 0 479.518 2.537 50 0 JFAARM COc1ccc2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1C ZINC000002128801 554059187 /nfs/dbraw/zinc/05/91/87/554059187.db2.gz MDAQZHQXXZNBJL-HXUWFJFHSA-N -1 0 464.474 2.960 50 0 biogenic JFAARM Cc1c(O)ccc2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc12 ZINC000002132157 554060504 /nfs/dbraw/zinc/06/05/04/554060504.db2.gz YXOYPTDLXBUUEB-LJQANCHMSA-N -1 0 450.447 2.657 50 0 biogenic JFAARM COc1cc(C)cc2oc(=O)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(C)c12 ZINC000002135734 554061716 /nfs/dbraw/zinc/06/17/16/554061716.db2.gz RBRHPCZVBIISCL-IBGZPJMESA-N -1 0 464.474 2.960 50 0 biogenic JFAARM COc1cc(OC)c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1 ZINC000002160926 554074403 /nfs/dbraw/zinc/07/44/03/554074403.db2.gz DYDCOOFYHUGLHY-LJQANCHMSA-N -1 0 480.473 2.660 50 0 biogenic JFAARM COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000002276720 554129121 /nfs/dbraw/zinc/12/91/21/554129121.db2.gz KGRUHCGTGQQPCM-PCJMVEANSA-N -1 0 472.519 2.517 50 0 JFAARM COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000002276718 554129151 /nfs/dbraw/zinc/12/91/51/554129151.db2.gz KGRUHCGTGQQPCM-KTZOAPACSA-N -1 0 472.519 2.517 50 0 JFAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccs4)CC3)cc21 ZINC000002343488 554157194 /nfs/dbraw/zinc/15/71/94/554157194.db2.gz FPENYPFDPWLDNA-UHFFFAOYSA-N -1 0 488.566 2.757 50 0 JFAARM COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(CCc3ccc(F)cc3)C2=O)c(OC)c1 ZINC000002344383 554157876 /nfs/dbraw/zinc/15/78/76/554157876.db2.gz FYEZUCHABBJRFV-FQEVSTJZSA-N -1 0 469.391 2.626 50 0 JFAARM O=C([O-])[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)NS(=O)(=O)c1ccccc1 ZINC000002526808 554232654 /nfs/dbraw/zinc/23/26/54/554232654.db2.gz RJLJTSZSIHKGJS-QFIPXVFZSA-N -1 0 466.515 2.957 50 0 JFAARM CCc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[n-]2)cc1 ZINC000002712604 554297992 /nfs/dbraw/zinc/29/79/92/554297992.db2.gz FKKOYXXSFGEVAY-UHFFFAOYSA-N -1 0 483.550 2.915 50 0 JFAARM O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000002732405 554316413 /nfs/dbraw/zinc/31/64/13/554316413.db2.gz FSAJBAHXYBTEKV-UHFFFAOYSA-N -1 0 451.551 2.746 50 0 JFAARM Cc1cc2c(nc(C)n([N-]C(=O)c3c(Br)c(C(F)(F)F)nn3C)c2=O)s1 ZINC000002778758 554341139 /nfs/dbraw/zinc/34/11/39/554341139.db2.gz AKPGFGUGZNIZCS-UHFFFAOYSA-N -1 0 450.240 2.974 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc(Cl)cc4)[C@@H]3SC2)s1 ZINC000002805403 554355886 /nfs/dbraw/zinc/35/58/86/554355886.db2.gz FHUYBQNSNOZWNF-LRDDRELGSA-N -1 0 482.996 2.644 50 0 JFAARM COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000002813851 554361572 /nfs/dbraw/zinc/36/15/72/554361572.db2.gz DDTNAMOAFRUEJE-DZZSIBQASA-N -1 0 473.869 2.732 50 0 JFAARM CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000002840364 554372199 /nfs/dbraw/zinc/37/21/99/554372199.db2.gz OVVBCGSKFHTHRM-UHFFFAOYSA-N -1 0 453.524 2.965 50 0 JFAARM O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000002877397 554399721 /nfs/dbraw/zinc/39/97/21/554399721.db2.gz NLMJSHQSOCVNMD-UHFFFAOYSA-N -1 0 465.578 2.888 50 0 JFAARM COc1ccc(CCn2c(=O)c3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3[n-]c2=S)cc1OC ZINC000002971436 554414056 /nfs/dbraw/zinc/41/40/56/554414056.db2.gz HOOYLRLHEBXXMP-UHFFFAOYSA-N -1 0 496.589 2.656 50 0 JFAARM CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)[n-]c(=S)n(Cc2ccccc2)c3=O)CC1 ZINC000004003767 554472201 /nfs/dbraw/zinc/47/22/01/554472201.db2.gz HYBXAFNJZDBIEH-UHFFFAOYSA-N -1 0 452.536 2.648 50 0 JFAARM CCOC(=O)N1CCN(C(=O)CCn2c(=O)c3cc(OCC)c(OCC)cc3[n-]c2=S)CC1 ZINC000004005069 554472228 /nfs/dbraw/zinc/47/22/28/554472228.db2.gz UCNFZZSNHJHBAQ-UHFFFAOYSA-N -1 0 478.571 2.547 50 0 JFAARM CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1cc(Br)c(OCC(=O)[O-])c(OCC)c1 ZINC000008456204 554600288 /nfs/dbraw/zinc/60/02/88/554600288.db2.gz OMYBGOOWPVWWGJ-OAHLLOKOSA-N -1 0 473.345 2.667 50 0 JFAARM CCS(=O)(=O)c1ccc([O-])c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 ZINC000008767921 554668480 /nfs/dbraw/zinc/66/84/80/554668480.db2.gz MYMHXPTVKOZUSC-UHFFFAOYSA-N -1 0 492.619 2.714 50 0 JFAARM COCCNC(Nc1ccccc1)=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000008777865 554675034 /nfs/dbraw/zinc/67/50/34/554675034.db2.gz DXNBPPPWMHTSHG-MSUUIHNZSA-N -1 0 459.300 2.592 50 0 JFAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O ZINC000008876298 554771508 /nfs/dbraw/zinc/77/15/08/554771508.db2.gz IRCQFUHIQSERPP-BJKOFHAPSA-N -1 0 496.523 2.767 50 0 biogenic JFAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)NC(=O)c3ccccc3)cc2)n1 ZINC000009126582 554920508 /nfs/dbraw/zinc/92/05/08/554920508.db2.gz NLFJGMTVAGEOQF-MRXNPFEDSA-N -1 0 453.524 2.651 50 0 JFAARM CCc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)CC2=O)cc1 ZINC000009191101 554962845 /nfs/dbraw/zinc/96/28/45/554962845.db2.gz OPUFSNWTPRMCKD-QGZVFWFLSA-N -1 0 465.535 2.831 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)c(OC)c1 ZINC000009226063 554998599 /nfs/dbraw/zinc/99/85/99/554998599.db2.gz SKWUJRZHWVNGQG-UHFFFAOYSA-N -1 0 483.502 2.704 50 0 JFAARM CCS(=O)(=O)c1ccc([O-])c(NC(=O)c2cccc(S(=O)(=O)NOCc3ccccc3)c2)c1 ZINC000009255590 555032005 /nfs/dbraw/zinc/03/20/05/555032005.db2.gz DGCUDVCBNXVBDN-UHFFFAOYSA-N -1 0 490.559 2.848 50 0 JFAARM CCN(CC)c1ccc(NC(=O)[C@H](C)NC(C)=O)cc1S(=O)(=O)[N-]c1ccccc1OC ZINC000009282972 555053226 /nfs/dbraw/zinc/05/32/26/555053226.db2.gz JAGNOBUWARAPTK-HNNXBMFYSA-N -1 0 462.572 2.805 50 0 JFAARM Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000009305240 555078299 /nfs/dbraw/zinc/07/82/99/555078299.db2.gz SUTNQSOYVUFBAA-UHFFFAOYSA-N -1 0 459.915 2.828 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCC2)cc1C(=O)N1CCCC1 ZINC000009356453 555121679 /nfs/dbraw/zinc/12/16/79/555121679.db2.gz QVHVWUGSDMZBCC-UHFFFAOYSA-N -1 0 457.552 2.968 50 0 JFAARM CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1 ZINC000009468848 555249740 /nfs/dbraw/zinc/24/97/40/555249740.db2.gz LJRNJIYFHYOHLF-UHFFFAOYSA-N -1 0 466.512 2.525 50 0 JFAARM O=C([O-])c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000009495844 555280562 /nfs/dbraw/zinc/28/05/62/555280562.db2.gz VIQAYGWSCICFAR-UHFFFAOYSA-N -1 0 460.508 2.586 50 0 JFAARM CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)[O-])ccc1C ZINC000013168920 555369166 /nfs/dbraw/zinc/36/91/66/555369166.db2.gz SLPHHKKXWGNFOD-UHFFFAOYSA-N -1 0 450.513 2.993 50 0 JFAARM CCOC(=O)C1CCN(c2cc3c(cc2[N-]S(=O)(=O)c2ccccc2F)n(C)c(=O)n3C)CC1 ZINC000013361294 555387034 /nfs/dbraw/zinc/38/70/34/555387034.db2.gz ZQXXMVGIYOBACN-UHFFFAOYSA-N -1 0 490.557 2.596 50 0 JFAARM CC(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)Oc2ccccc21 ZINC000009672303 555393727 /nfs/dbraw/zinc/39/37/27/555393727.db2.gz GRCWUGLDCAWYRX-SFHVURJKSA-N -1 0 458.521 2.697 50 0 JFAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1cc(F)ccc1F ZINC000009674785 555399819 /nfs/dbraw/zinc/39/98/19/555399819.db2.gz LCYOPIJCGPQTQP-HZPDHXFCSA-N -1 0 464.226 2.659 50 0 JFAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(C)cc4)c(=O)c2=3)cc1Cl ZINC000009674493 555399844 /nfs/dbraw/zinc/39/98/44/555399844.db2.gz HKXHCQCIKBKQQA-RBUKOAKNSA-N -1 0 457.874 2.598 50 0 JFAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cc(Cl)ccc4C)c=3c2=O)cc1OC ZINC000009675676 555400385 /nfs/dbraw/zinc/40/03/85/555400385.db2.gz AIEVSUWFRIXRAC-MOPGFXCFSA-N -1 0 457.874 2.598 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCCC2)cc(OC)c1OC ZINC000009684742 555413622 /nfs/dbraw/zinc/41/36/22/555413622.db2.gz LCBJQBFQQCETTN-UHFFFAOYSA-N -1 0 451.545 2.705 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)Cc2c(C)n[nH]c2C)ccc1N1CCOCC1 ZINC000009712277 555436449 /nfs/dbraw/zinc/43/64/49/555436449.db2.gz URHFYGOGNHUDAS-UHFFFAOYSA-N -1 0 499.593 2.854 50 0 JFAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@@H]1CCCN1C(=O)c1cccs1 ZINC000009715559 555447856 /nfs/dbraw/zinc/44/78/56/555447856.db2.gz YBHOIRLCSWLATK-INIZCTEOSA-N -1 0 457.537 2.582 50 0 JFAARM CCN(CC)c1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1S(=O)(=O)[N-]c1ccccc1OC ZINC000009631580 555460794 /nfs/dbraw/zinc/46/07/94/555460794.db2.gz RQSXXOKIPAPPBU-UHFFFAOYSA-N -1 0 471.539 2.678 50 0 JFAARM O=c1[n-]c(=O)c(N2CCN(c3nc(CSc4ccccc4)nc4sc5c(c43)CCC5)CC2)n[nH]1 ZINC000009821192 555523853 /nfs/dbraw/zinc/52/38/53/555523853.db2.gz DOBOXYCIMRFSAU-UHFFFAOYSA-N -1 0 493.618 2.571 50 0 JFAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(C(C)C)cc4)c(=O)c2=3)cc1OC ZINC000009836061 555541443 /nfs/dbraw/zinc/54/14/43/555541443.db2.gz COHCLPJLICIBIM-LEWJYISDSA-N -1 0 451.483 2.759 50 0 JFAARM COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccccc1OC(C)C ZINC000013691674 555586138 /nfs/dbraw/zinc/58/61/38/555586138.db2.gz LYRNZEABBCYCBA-AWEZNQCLSA-N -1 0 468.553 2.596 50 0 JFAARM NC(=O)C1CCN(C(=O)c2ccc3nc([N-]S(=O)(=O)c4ccc(F)cc4)sc3c2)CC1 ZINC000013731567 555603757 /nfs/dbraw/zinc/60/37/57/555603757.db2.gz MTVOAUPQUXSHBM-UHFFFAOYSA-N -1 0 462.528 2.574 50 0 JFAARM CCOc1ccccc1[C@H]1NC(=S)N[C@@H](c2ccccc2OCC)C12C(=O)[N-]C(=O)NC2=O ZINC000020117158 555654529 /nfs/dbraw/zinc/65/45/29/555654529.db2.gz ZLFZGQHKYXCFQM-HDICACEKSA-N -1 0 468.535 2.937 50 0 JFAARM C[C@H](C(=O)Nc1sc2c(c1C(=O)[O-])CC[C@@H](C)C2)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000014122816 555695366 /nfs/dbraw/zinc/69/53/66/555695366.db2.gz VUZNEDKEXPIYJT-ZIAGYGMSSA-N -1 0 497.664 2.966 50 0 JFAARM C[C@H](C(=O)Nc1sc2c(c1C(=O)[O-])CC[C@H](C)C2)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000014122819 555695368 /nfs/dbraw/zinc/69/53/68/555695368.db2.gz VUZNEDKEXPIYJT-UONOGXRCSA-N -1 0 497.664 2.966 50 0 JFAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1cccn(OCc2ccccc2)c1=O ZINC000011024799 555754355 /nfs/dbraw/zinc/75/43/55/555754355.db2.gz NPPVOYCBXXSOQC-UHFFFAOYSA-N -1 0 482.543 2.987 50 0 JFAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)c1 ZINC000020560522 555811335 /nfs/dbraw/zinc/81/13/35/555811335.db2.gz KYJNNPLSLBQJBP-UHFFFAOYSA-N -1 0 471.466 2.835 50 0 JFAARM CCC(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O ZINC000020566443 555820731 /nfs/dbraw/zinc/82/07/31/555820731.db2.gz FZPKGRKCKXUMSX-OBVHCKHUSA-N -1 0 474.517 2.784 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)c(OC)c1 ZINC000020568910 555822321 /nfs/dbraw/zinc/82/23/21/555822321.db2.gz PFSKDNHJUKJKQX-OAHLLOKOSA-N -1 0 454.570 2.925 50 0 JFAARM CCOC(=O)N1CCN(C(=O)CCCn2c(=O)c3cc(OCC)c(OCC)cc3[n-]c2=S)CC1 ZINC000020644636 555846555 /nfs/dbraw/zinc/84/65/55/555846555.db2.gz OTILZCAYGBPWPO-UHFFFAOYSA-N -1 0 492.598 2.937 50 0 JFAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1cc(Cl)cc(Cl)c1 ZINC000011997887 555880058 /nfs/dbraw/zinc/88/00/58/555880058.db2.gz MMACBBIOEGQKKA-UHFFFAOYSA-N -1 0 465.336 2.869 50 0 JFAARM COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(C)cc3)c(=O)[n-]2)c(OC)c1 ZINC000012033278 555887594 /nfs/dbraw/zinc/88/75/94/555887594.db2.gz RCMCTNDCWQNOHW-UHFFFAOYSA-N -1 0 469.523 2.661 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)Cn2nnc3ccccc3c2=O)ccc1C ZINC000015633163 555920637 /nfs/dbraw/zinc/92/06/37/555920637.db2.gz NCFXKDXYPGJWFN-UHFFFAOYSA-N -1 0 479.518 2.548 50 0 JFAARM CCCn1nc(C(=O)Nc2ccc(OC)c(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)ccc1=O ZINC000022739950 555948998 /nfs/dbraw/zinc/94/89/98/555948998.db2.gz JWKXOSLJPXHARN-UHFFFAOYSA-N -1 0 472.523 2.724 50 0 JFAARM CCc1nc2sc([C@@H](c3ccc(C(F)(F)F)cc3)N3CCN(CCO)CC3)c([O-])n2n1 ZINC000022854612 555961197 /nfs/dbraw/zinc/96/11/97/555961197.db2.gz RTVKEKCKDGWDTE-MRXNPFEDSA-N -1 0 455.506 2.777 50 0 JFAARM O=C(NCCOc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1ccc([C@H]2CNC(=O)C2)cc1 ZINC000012376793 555964723 /nfs/dbraw/zinc/96/47/23/555964723.db2.gz JEWUUWVGXVKMEU-LJQANCHMSA-N -1 0 479.558 2.900 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)nc2)c1 ZINC000022994607 555996437 /nfs/dbraw/zinc/99/64/37/555996437.db2.gz AUSADQUONPWJJA-UHFFFAOYSA-N -1 0 468.535 2.980 50 0 JFAARM COC(=O)[C@H](C)NC(=O)c1ccc(OC)c(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000012535952 556008596 /nfs/dbraw/zinc/00/85/96/556008596.db2.gz MSLGXGZCEJMNGA-NSHDSACASA-N -1 0 471.329 2.550 50 0 JFAARM O=C(CNc1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccco1 ZINC000012544842 556021029 /nfs/dbraw/zinc/02/10/29/556021029.db2.gz XGGMPDZWQIMUQZ-UHFFFAOYSA-N -1 0 495.517 2.523 50 0 JFAARM COc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000015900794 556062441 /nfs/dbraw/zinc/06/24/41/556062441.db2.gz OOZSRATZXDDEFT-UHFFFAOYSA-N -1 0 461.471 2.987 50 0 JFAARM CC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000016033593 556117693 /nfs/dbraw/zinc/11/76/93/556117693.db2.gz UXIIJUVUZYTBCC-RTWAWAEBSA-N -1 0 489.613 2.977 50 0 JFAARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012858000 556118635 /nfs/dbraw/zinc/11/86/35/556118635.db2.gz QHCQNAGGXZTXNU-NIKJQVEESA-N -1 0 498.620 2.733 50 0 biogenic JFAARM O=C(c1ccc([O-])c(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 ZINC000012932607 556148719 /nfs/dbraw/zinc/14/87/19/556148719.db2.gz USRNMPXALLOOKQ-UHFFFAOYSA-N -1 0 459.749 2.955 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2nc(CCC(=O)NCc3ccc4c(c3)OCO4)cs2)cc1 ZINC000016848520 556170018 /nfs/dbraw/zinc/17/00/18/556170018.db2.gz MMOZPDQJDMKOOO-UHFFFAOYSA-N -1 0 475.548 2.930 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2nc(CCC(=O)N3CCN(c4ccccn4)CC3)cs2)cc1 ZINC000016848558 556170055 /nfs/dbraw/zinc/17/00/55/556170055.db2.gz OOUVHVSVOZGVEI-UHFFFAOYSA-N -1 0 487.607 2.629 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1 ZINC000013055691 556250107 /nfs/dbraw/zinc/25/01/07/556250107.db2.gz JEAGJCNZMVDGHV-OAHLLOKOSA-N -1 0 497.529 2.779 50 0 JFAARM CCOC(=O)c1sc(NC(=O)CSC2=NC(=O)C(Cc3ccccc3)C([O-])=N2)nc1C ZINC000018093775 556286612 /nfs/dbraw/zinc/28/66/12/556286612.db2.gz QUQPWHIAVSOQNF-UHFFFAOYSA-N -1 0 460.537 2.739 50 0 JFAARM CC[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@@H]12)c1ccccc1 ZINC000019626369 556358664 /nfs/dbraw/zinc/35/86/64/556358664.db2.gz KUFARVJVCDJSND-DOXZYTNZSA-N -1 0 490.632 2.871 50 0 JFAARM CSc1nc2nc(C)c(CCC(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)c(C)n2n1 ZINC000019676452 556359400 /nfs/dbraw/zinc/35/94/00/556359400.db2.gz WSOPPKQAGBMKHG-UHFFFAOYSA-N -1 0 498.594 2.625 50 0 JFAARM COc1ccc(CCN(C(=O)CCC(=O)[O-])[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000019707008 556361021 /nfs/dbraw/zinc/36/10/21/556361021.db2.gz SPKXDCFZLRFSEZ-LJQANCHMSA-N -1 0 458.898 2.917 50 0 JFAARM CCOC(=O)c1c(C)c(C(=O)Nc2ccc(OC)cc2)sc1NC(=O)COCC(=O)[O-] ZINC000032579189 556446388 /nfs/dbraw/zinc/44/63/88/556446388.db2.gz YRUZTXYOXHKFMK-UHFFFAOYSA-N -1 0 450.469 2.534 50 0 JFAARM O=C(c1nn(-c2ccccc2C(F)(F)F)cc1[O-])N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000032721152 556474636 /nfs/dbraw/zinc/47/46/36/556474636.db2.gz UCFUTKZHQCNGSR-UHFFFAOYSA-N -1 0 486.497 2.805 50 0 JFAARM CC(C)NC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1 ZINC000032946532 556561335 /nfs/dbraw/zinc/56/13/35/556561335.db2.gz VZEMTFBJANNLPH-UHFFFAOYSA-N -1 0 458.946 2.937 50 0 JFAARM CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccc(Cl)cc2)CC1 ZINC000032946688 556561544 /nfs/dbraw/zinc/56/15/44/556561544.db2.gz YHDVHYVHLGISAQ-UHFFFAOYSA-N -1 0 458.946 2.939 50 0 JFAARM CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000008576338 562939664 /nfs/dbraw/zinc/93/96/64/562939664.db2.gz SZCFAPDXBAOJLG-UHFFFAOYSA-N -1 0 452.539 2.568 50 0 JFAARM CSCC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)[O-] ZINC000008721647 562954765 /nfs/dbraw/zinc/95/47/65/562954765.db2.gz QAGHBVGOQUJSMF-AWPPVZKDSA-N -1 0 457.302 2.729 50 0 JFAARM CC[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@H]12)c1ccccc1 ZINC000035678210 563120311 /nfs/dbraw/zinc/12/03/11/563120311.db2.gz KUFARVJVCDJSND-QMTMVMCOSA-N -1 0 490.632 2.871 50 0 JFAARM NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(-c3nnc(C4CCCC4)o3)s2)cc1 ZINC000064920694 569645152 /nfs/dbraw/zinc/64/51/52/569645152.db2.gz NHEMOXYUWIOEKS-UHFFFAOYSA-N -1 0 454.555 2.904 50 0 JFAARM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4cc(OC)ccc4OC)c(C)cc32)no1 ZINC000065022672 569649447 /nfs/dbraw/zinc/64/94/47/569649447.db2.gz FHYBQETUIAWBPZ-UHFFFAOYSA-N -1 0 488.522 2.684 50 0 JFAARM CCOCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccccc3)c(=O)[n-]2)cc1OC ZINC000034766905 569658538 /nfs/dbraw/zinc/65/85/38/569658538.db2.gz MFBYMHKJFAZGDF-UHFFFAOYSA-N -1 0 466.538 2.960 50 0 JFAARM COCCNC(=O)CCc1nnc(-c2ccc(OCc3cccc(F)c3)c(OC)c2)[n-]c1=O ZINC000034766627 569658614 /nfs/dbraw/zinc/65/86/14/569658614.db2.gz XTJIITYLZGYDKX-UHFFFAOYSA-N -1 0 456.474 2.666 50 0 JFAARM CCOC(=O)C1CCN(C(=O)CCc2nnc(Cc3cccc(C(F)(F)F)c3)[n-]c2=O)CC1 ZINC000034768438 569658958 /nfs/dbraw/zinc/65/89/58/569658958.db2.gz SICJSWLCFKGJPL-UHFFFAOYSA-N -1 0 466.460 2.921 50 0 JFAARM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(OCC(=O)[O-])c(Br)c2)C1=O ZINC000034908935 569671276 /nfs/dbraw/zinc/67/12/76/569671276.db2.gz KNMFSOCFXTYMBG-VAENJDROSA-N -1 0 458.286 2.900 50 0 JFAARM CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(OCC(=O)[O-])c(Br)c2)C1=O ZINC000034908937 569671278 /nfs/dbraw/zinc/67/12/78/569671278.db2.gz KNMFSOCFXTYMBG-XSHGTHSTSA-N -1 0 458.286 2.900 50 0 JFAARM CCOC(=O)[C@@H]1CCCN(c2ncc(NS(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])C1 ZINC000035397309 569687937 /nfs/dbraw/zinc/68/79/37/569687937.db2.gz QWADEZLECGBWLU-CQSZACIVSA-N -1 0 465.503 2.808 50 0 JFAARM CCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3cc(C)ccc3C)cc2C(=O)[O-])C1 ZINC000035397282 569687953 /nfs/dbraw/zinc/68/79/53/569687953.db2.gz JAJOXKNNGSCFPM-INIZCTEOSA-N -1 0 461.540 2.977 50 0 JFAARM O=C([O-])c1cc([N-]S(=O)(=O)c2cccc(F)c2)cnc1N1CCC(CC[NH+]2CCOCC2)CC1 ZINC000035397754 569688219 /nfs/dbraw/zinc/68/82/19/569688219.db2.gz GNVNJAOTRKSZSW-UHFFFAOYSA-N -1 0 492.573 2.658 50 0 JFAARM Cc1nn(C)c(C)c1CCCN(C)c1ncc(NS(=O)(=O)c2ccccc2)cc1C(=O)[O-] ZINC000035397762 569688244 /nfs/dbraw/zinc/68/82/44/569688244.db2.gz SZANSHFFASIPTB-UHFFFAOYSA-N -1 0 457.556 3.000 50 0 JFAARM O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)cnc1N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000035397828 569688449 /nfs/dbraw/zinc/68/84/49/569688449.db2.gz CMPCEKNUDUEVLS-OAHLLOKOSA-N -1 0 450.586 2.954 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)cs2)cc1OC ZINC000035527631 569699327 /nfs/dbraw/zinc/69/93/27/569699327.db2.gz UJDGRQUHBNPJCN-UHFFFAOYSA-N -1 0 464.525 2.852 50 0 JFAARM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CCN(c3ccccc3Br)C2=O)cc1C ZINC000072270783 569701247 /nfs/dbraw/zinc/70/12/47/569701247.db2.gz TYNPIYMWOAXWHT-HNNXBMFYSA-N -1 0 451.342 2.924 50 0 JFAARM COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ncn(Cc3ccc(Br)cc3)n2)c1 ZINC000072271998 569701367 /nfs/dbraw/zinc/70/13/67/569701367.db2.gz ASWZZBSMRWHLBY-UHFFFAOYSA-N -1 0 465.329 2.985 50 0 JFAARM Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)nc(C)n4)cc3)nn2)n1 ZINC000077197141 569705033 /nfs/dbraw/zinc/70/50/33/569705033.db2.gz QAGCXSNVYPSADO-UHFFFAOYSA-N -1 0 478.538 2.739 50 0 JFAARM CN(C)C(=O)c1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2O)cc1 ZINC000078336423 569706084 /nfs/dbraw/zinc/70/60/84/569706084.db2.gz BHAWESHMVMEQCD-UHFFFAOYSA-N -1 0 459.549 2.886 50 0 JFAARM Cn1nccc1[C@@H](CC(=O)N1CCN(C)CC1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096113902 569733019 /nfs/dbraw/zinc/73/30/19/569733019.db2.gz PAUFGPQXWQNTGF-GOSISDBHSA-N -1 0 488.544 2.901 50 0 biogenic JFAARM COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)[O-])c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000098063913 569750087 /nfs/dbraw/zinc/75/00/87/569750087.db2.gz VYYINZKSRFSOGR-YVEFUNNKSA-N -1 0 456.495 2.748 50 0 JFAARM COc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=Nc2nc([N-]S(C)(=O)=O)nn21 ZINC000100455991 569761562 /nfs/dbraw/zinc/76/15/62/569761562.db2.gz ZMDSQFYXDMVTHZ-MRXNPFEDSA-N -1 0 476.356 2.635 50 0 JFAARM O=C([O-])Cn1cc([C@@H](C(=O)[O-])[N@@H+]2CCCN(c3ncccn3)CC2)c2ccc(Br)cc21 ZINC000036359982 569772593 /nfs/dbraw/zinc/77/25/93/569772593.db2.gz QEEKQMRBJSURKU-IBGZPJMESA-N -1 0 488.342 2.616 50 0 JFAARM CCc1cccc(C)c1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)c1=2 ZINC000101169946 569785912 /nfs/dbraw/zinc/78/59/12/569785912.db2.gz QSBWCIZVFARKFF-NHCUHLMSSA-N -1 0 451.483 2.507 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C)c(F)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101262474 569788337 /nfs/dbraw/zinc/78/83/37/569788337.db2.gz JQWJIKAROOMPPW-RBUKOAKNSA-N -1 0 466.429 2.695 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1ccc(F)c(Cl)c1 ZINC000101262691 569788413 /nfs/dbraw/zinc/78/84/13/569788413.db2.gz ZYKXQBDURDNIMP-IRXDYDNUSA-N -1 0 470.804 2.751 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(F)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101272394 569788707 /nfs/dbraw/zinc/78/87/07/569788707.db2.gz RBPSDZAAVKSKKC-ZWKOTPCHSA-N -1 0 470.392 2.525 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101272634 569788714 /nfs/dbraw/zinc/78/87/14/569788714.db2.gz NBGHOWHQUKVOQV-RTBURBONSA-N -1 0 484.419 2.916 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(OC)cc5)c(=O)c3=4)n2)cc1OC ZINC000101275136 569788886 /nfs/dbraw/zinc/78/88/86/569788886.db2.gz JNTXIFAMFZJZFZ-VQTJNVASSA-N -1 0 478.465 2.646 50 0 JFAARM COc1cc(OC)cc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Cl)c5)no4)c=3c2=O)c1 ZINC000101311502 569791660 /nfs/dbraw/zinc/79/16/60/569791660.db2.gz XYHMICSVWVQABM-MSOLQXFVSA-N -1 0 468.857 2.901 50 0 JFAARM COc1ccc(C)cc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2 ZINC000101387886 569795711 /nfs/dbraw/zinc/79/57/11/569795711.db2.gz MZBPSPSMRDRNOP-ZWKOTPCHSA-N -1 0 472.299 2.698 50 0 JFAARM CCOC(=O)c1cccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(Cl)c4)c(=O)c2=3)c1 ZINC000101389934 569795995 /nfs/dbraw/zinc/79/59/95/569795995.db2.gz DIHWXQAAOGKZQT-ROUUACIJSA-N -1 0 473.848 2.588 50 0 JFAARM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4cc(C)cc(C)c4)c3=O)=NN2C(C)=O)c(OC)c1 ZINC000101456404 569798196 /nfs/dbraw/zinc/79/81/96/569798196.db2.gz CLPYCWTVAMQCKY-FQEVSTJZSA-N -1 0 478.505 2.563 50 0 JFAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@@H]1c1cc(OC)ccc1OC ZINC000101764966 569803844 /nfs/dbraw/zinc/80/38/44/569803844.db2.gz SHPBJBRMWFVDEE-GOSISDBHSA-N -1 0 470.526 2.852 50 0 JFAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@H]1c1ccc2c(c1)OCO2 ZINC000101765023 569803859 /nfs/dbraw/zinc/80/38/59/569803859.db2.gz SUCBUSUSBUXBRD-INIZCTEOSA-N -1 0 454.483 2.564 50 0 JFAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@H]1c1ccc(OC)cc1OC ZINC000101764970 569804034 /nfs/dbraw/zinc/80/40/34/569804034.db2.gz OCHSWCVAJMMAKU-SFHVURJKSA-N -1 0 470.526 2.852 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)C[C@@H]1c1ccccc1OC ZINC000101765348 569804127 /nfs/dbraw/zinc/80/41/27/569804127.db2.gz JLKRJUWOPRQALY-QGZVFWFLSA-N -1 0 468.897 2.981 50 0 JFAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@@H]1c1c[nH]c2ccccc21 ZINC000101765220 569804264 /nfs/dbraw/zinc/80/42/64/569804264.db2.gz ZWRSIHSOULACGU-HXUWFJFHSA-N -1 0 457.490 2.860 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)C[C@@H]1c1ccc(OC)cc1 ZINC000101765441 569804495 /nfs/dbraw/zinc/80/44/95/569804495.db2.gz AXJCLDSITYETMV-HXUWFJFHSA-N -1 0 462.506 2.945 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)C[C@@H]1c1cc(OC)ccc1OC ZINC000101765453 569804594 /nfs/dbraw/zinc/80/45/94/569804594.db2.gz VGOBFPJXGQKTMC-HXUWFJFHSA-N -1 0 492.532 2.953 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1cccc(Cl)c1 ZINC000101893081 569807448 /nfs/dbraw/zinc/80/74/48/569807448.db2.gz GQMMOKAIFGAGJS-IAGOWNOFSA-N -1 0 452.814 2.612 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)cc1 ZINC000101985542 569808575 /nfs/dbraw/zinc/80/85/75/569808575.db2.gz ZRKRBWNCENLMJV-KDURUIRLSA-N -1 0 483.546 2.776 50 0 JFAARM O=C(Nc1[n-]n(-c2ccccc2)c(=O)c1Sc1nnnn1-c1ccccc1)c1ccccc1 ZINC000102089545 569809607 /nfs/dbraw/zinc/80/96/07/569809607.db2.gz GXNRRTBSVINUHM-IBGZPJMESA-N -1 0 455.503 2.913 50 0 JFAARM COCCCn1c(=O)c2ccc(C(=O)Nc3ccccc3C(=O)NC3CC3)cc2[n-]c1=S ZINC000040043208 569814747 /nfs/dbraw/zinc/81/47/47/569814747.db2.gz NCKAIISXDWYHON-UHFFFAOYSA-N -1 0 452.536 2.866 50 0 JFAARM O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)[N-]c2cnn(C[C@@H]3CCCO3)c2)cc1 ZINC000040135034 569817149 /nfs/dbraw/zinc/81/71/49/569817149.db2.gz FNWMJHCNDPKSSK-AWEZNQCLSA-N -1 0 470.338 2.716 50 0 JFAARM COc1cc(C(=O)N(Cc2nn3c([n-]2)nc(C)cc3=O)c2ccc(F)cc2)cc(OC)c1OC ZINC000046020728 569842303 /nfs/dbraw/zinc/84/23/03/569842303.db2.gz GVVIKPBERJPWSW-UHFFFAOYSA-N -1 0 467.457 2.738 50 0 JFAARM CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-] ZINC000142226008 569867551 /nfs/dbraw/zinc/86/75/51/569867551.db2.gz ZJLNQOIFTYLCHC-VXKWHMMOSA-N -1 0 496.564 2.568 50 0 JFAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(F)cc3)[C@@H]2C1=O ZINC000238923870 570047849 /nfs/dbraw/zinc/04/78/49/570047849.db2.gz PTVVBLNROMZEGB-NSXCTHALSA-N -1 0 488.562 2.914 50 0 JFAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3cccs3)[C@@H]2C1=O ZINC000239433068 570052109 /nfs/dbraw/zinc/05/21/09/570052109.db2.gz XEIVENHSMBTYFE-BCFBJLEESA-N -1 0 476.601 2.836 50 0 JFAARM C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000252694610 570094791 /nfs/dbraw/zinc/09/47/91/570094791.db2.gz NHTYZBCBARXSMU-LEAZDLGRSA-N -1 0 475.586 2.634 50 0 biogenic JFAARM CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000252695129 570095028 /nfs/dbraw/zinc/09/50/28/570095028.db2.gz VKHDMAIYRBONQW-XSLAGTTESA-N -1 0 453.580 2.534 50 0 biogenic JFAARM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)[O-])C(C)C)CC1 ZINC000252695031 570095061 /nfs/dbraw/zinc/09/50/61/570095061.db2.gz TYRDUZJIWSFRSM-XLAORIBOSA-N -1 0 487.663 2.781 50 0 biogenic JFAARM C[C@@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C ZINC000253497646 570100316 /nfs/dbraw/zinc/10/03/16/570100316.db2.gz RFDAIACWWDREDC-NSIGKMPASA-N -1 0 465.631 2.565 50 0 endogenous,in-man JFAARM C[C@@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C ZINC000253497647 570100345 /nfs/dbraw/zinc/10/03/45/570100345.db2.gz RFDAIACWWDREDC-XKWVWFNDSA-N -1 0 465.631 2.565 50 0 endogenous,in-man JFAARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000257349243 570152865 /nfs/dbraw/zinc/15/28/65/570152865.db2.gz MTPPQBWTGIHMPB-LACDSFGGSA-N -1 0 494.625 2.512 50 0 JFAARM COc1ccc([C@H](CC(=O)NCCCn2cccn2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263585143 570170960 /nfs/dbraw/zinc/17/09/60/570170960.db2.gz FNYQUGNIJIVNCN-KRWDZBQOSA-N -1 0 471.510 2.605 50 0 biogenic JFAARM COc1ccc([C@@H](CC(=O)NCc2cccn2C)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263588113 570172251 /nfs/dbraw/zinc/17/22/51/570172251.db2.gz PHBTZZGXPJVSPK-QGZVFWFLSA-N -1 0 456.495 2.857 50 0 JFAARM COc1ccc([C@H](CC(=O)NCCc2ccccn2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263588417 570172396 /nfs/dbraw/zinc/17/23/96/570172396.db2.gz UALUAUBCYLTBRU-SFHVURJKSA-N -1 0 468.506 2.956 50 0 JFAARM CCOC(=O)c1cnc(=NNS(=O)(=O)c2ccc(Br)cc2)[n-]c1C(F)(F)F ZINC000001027339 194005251 /nfs/dbraw/zinc/00/52/51/194005251.db2.gz OSARWJJQDQUXIX-UHFFFAOYSA-N -1 0 469.239 2.740 50 0 JFAARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3cccc(I)c3)C2=O)cc1 ZINC000001192134 194066193 /nfs/dbraw/zinc/06/61/93/194066193.db2.gz DWJFQPXWSJSDHV-LFIBNONCSA-N -1 0 462.243 2.929 50 0 JFAARM CC(=O)Nc1ccc(N2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)[O-])cc4)cc3C2=O)cc1 ZINC000001210390 194071256 /nfs/dbraw/zinc/07/12/56/194071256.db2.gz MBSSVAMAWFIZHI-UHFFFAOYSA-N -1 0 464.455 2.977 50 0 JFAARM Cc1c2ccc(O)cc2oc(=O)c1CCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-] ZINC000002137727 194157446 /nfs/dbraw/zinc/15/74/46/194157446.db2.gz MLOYWSBYOBQRMZ-FQEVSTJZSA-N -1 0 450.447 2.739 50 0 biogenic JFAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000002185496 194157824 /nfs/dbraw/zinc/15/78/24/194157824.db2.gz XNKILWFYEHUPLW-SQWSFHKJSA-N -1 0 466.490 2.636 50 0 JFAARM CN1CCN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000002479176 194161550 /nfs/dbraw/zinc/16/15/50/194161550.db2.gz ZWCLDLCUHXFFLP-UHFFFAOYSA-N -1 0 462.373 2.945 50 0 JFAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1OCC ZINC000002919469 194169405 /nfs/dbraw/zinc/16/94/05/194169405.db2.gz HIFQWKZFUSRRGA-FBHQFGEZSA-N -1 0 492.553 2.895 50 0 JFAARM CC(=O)c1ccc(N2CCN(C(=O)CC[C@H]3N=C4c5ccccc5[N-]C(=S)N4C3=O)CC2)cc1 ZINC000002966811 194184512 /nfs/dbraw/zinc/18/45/12/194184512.db2.gz HDGOKIBEAAJPON-OAQYLSRUSA-N -1 0 475.574 2.686 50 0 JFAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000002972484 194189503 /nfs/dbraw/zinc/18/95/03/194189503.db2.gz ZRYAYEISSCBMRC-CNSVBDKNSA-N -1 0 478.526 2.505 50 0 JFAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1 ZINC000003354720 194297549 /nfs/dbraw/zinc/29/75/49/194297549.db2.gz APNORAHSYLCDPW-UHFFFAOYSA-N -1 0 452.488 2.760 50 0 JFAARM CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)[O-])C1=O ZINC000003808778 194361677 /nfs/dbraw/zinc/36/16/77/194361677.db2.gz FIQOFIRCTOWDOW-BJLQDIEVSA-N -1 0 476.620 2.972 50 0 investigational JFAARM O=C([O-])c1ccc(Cl)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc32)c1 ZINC000003960341 194367654 /nfs/dbraw/zinc/36/76/54/194367654.db2.gz UKXZWUIJEWPCOB-AWEZNQCLSA-N -1 0 466.928 2.835 50 0 JFAARM CCOC(=O)[C@@](NC(=O)CC)(Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)C(F)(F)F ZINC000004001716 194368472 /nfs/dbraw/zinc/36/84/72/194368472.db2.gz PPOVLKKQAOYTDT-KRWDZBQOSA-N -1 0 478.449 2.544 50 0 JFAARM CCOC(=O)C1CCN(C(=O)Cc2csc([N-]S(=O)(=O)c3ccc(Cl)cc3)n2)CC1 ZINC000009828493 194976933 /nfs/dbraw/zinc/97/69/33/194976933.db2.gz QYEWCVODKLGKPU-UHFFFAOYSA-N -1 0 471.988 2.942 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1 ZINC000012605479 195050861 /nfs/dbraw/zinc/05/08/61/195050861.db2.gz PNFOQOVWQMBVAC-UHFFFAOYSA-N -1 0 489.550 2.811 50 0 JFAARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)CCn3nc(-c4cccs4)oc3=O)cc2)c1C ZINC000012785626 195127633 /nfs/dbraw/zinc/12/76/33/195127633.db2.gz RRSPRKHHVCDDJM-UHFFFAOYSA-N -1 0 489.535 2.999 50 0 JFAARM CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)[O-] ZINC000012871595 195163824 /nfs/dbraw/zinc/16/38/24/195163824.db2.gz BIYYZNIZFCDEJA-LMKMVOKYSA-N -1 0 494.544 2.803 50 0 biogenic JFAARM CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000012889550 195172040 /nfs/dbraw/zinc/17/20/40/195172040.db2.gz QWVAITJJHSCVDY-VDVULAQNSA-N -1 0 475.611 2.791 50 0 biogenic JFAARM CSC[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2)C(=O)[O-] ZINC000012890668 195172785 /nfs/dbraw/zinc/17/27/85/195172785.db2.gz VUBYPRJKJORAPD-HNNXBMFYSA-N -1 0 461.536 2.697 50 0 biogenic JFAARM CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000012862671 195160078 /nfs/dbraw/zinc/16/00/78/195160078.db2.gz KUXTWQJTGJXYNM-SZMVWBNQSA-N -1 0 455.596 2.780 50 0 biogenic JFAARM O=C([O-])[C@H](c1c2ccccc2[nH]c1-c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000020676385 195200676 /nfs/dbraw/zinc/20/06/76/195200676.db2.gz YCAMCBNYLMYSAY-MBSDFSHPSA-N -1 0 453.564 2.765 50 0 JFAARM COc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2cccc(Cl)c2)c(=O)[n-]1 ZINC000020860941 195233319 /nfs/dbraw/zinc/23/33/19/195233319.db2.gz WNMRVGOBOSBODW-UHFFFAOYSA-N -1 0 465.940 2.996 50 0 JFAARM Cc1cc(C)n(CCCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)n1 ZINC000020957119 195257417 /nfs/dbraw/zinc/25/74/17/195257417.db2.gz YUWJYMAMSZIIII-UHFFFAOYSA-N -1 0 470.551 2.892 50 0 JFAARM COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]c2ccccc2-c2n[nH]c(C(C)C)n2)c1 ZINC000058174430 195371450 /nfs/dbraw/zinc/37/14/50/195371450.db2.gz JTJNFJZBFWSKSI-UHFFFAOYSA-N -1 0 458.496 2.969 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc6c(c5)CCC6)c(=O)c3=4)n2)c(OC)c1 ZINC000064565376 195440880 /nfs/dbraw/zinc/44/08/80/195440880.db2.gz GSXZCRFIUSAWPO-RTWAWAEBSA-N -1 0 474.477 2.736 50 0 JFAARM CC(C)NC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1 ZINC000033078759 519707150 /nfs/dbraw/zinc/70/71/50/519707150.db2.gz YXFAIMBGMUJIRR-UHFFFAOYSA-N -1 0 458.946 2.937 50 0 JFAARM CC(C)C[C@@H](C(=O)N[C@@H](C(=O)[O-])C(C)C)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000008789099 519770061 /nfs/dbraw/zinc/77/00/61/519770061.db2.gz VJVAHPQSCCPZMJ-CEYNDMKZSA-N -1 0 468.554 2.844 50 0 biogenic JFAARM CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)Nc3ccc(O)c(C(=O)[O-])c3)c2)C1=O ZINC000041182015 520511686 /nfs/dbraw/zinc/51/16/86/520511686.db2.gz RKHROPSGVKVURL-UHFFFAOYSA-N -1 0 452.872 2.699 50 0 JFAARM CCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2C(=O)[O-])C1 ZINC000033253388 521121548 /nfs/dbraw/zinc/12/15/48/521121548.db2.gz RSZFKJCHGDBNON-OAHLLOKOSA-N -1 0 492.550 2.982 50 0 JFAARM CCOC(=O)[C@](O)(c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1)C(F)(F)F ZINC000004208166 521349829 /nfs/dbraw/zinc/34/98/29/521349829.db2.gz HLMYQUGXFXWMKX-GOSISDBHSA-N -1 0 460.430 2.818 50 0 JFAARM CCOc1ccccc1[N-]S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCOCC2)c1 ZINC000033307913 521554119 /nfs/dbraw/zinc/55/41/19/521554119.db2.gz BSFJBQSRVHWKTF-UHFFFAOYSA-N -1 0 490.607 2.978 50 0 JFAARM CNS(=O)(=O)c1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c1 ZINC000046794044 522307239 /nfs/dbraw/zinc/30/72/39/522307239.db2.gz VSPVILFBLCSFGU-UHFFFAOYSA-N -1 0 451.551 2.709 50 0 JFAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c2=3)cc1Cl ZINC000021778257 522800999 /nfs/dbraw/zinc/80/09/99/522800999.db2.gz WBMWVBIMQGMBGV-VQTJNVASSA-N -1 0 471.901 2.906 50 0 JFAARM COc1cc([C@H](c2sc3ncnn3c2[O-])N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC ZINC000022610025 522951847 /nfs/dbraw/zinc/95/18/47/522951847.db2.gz GZOWTIPTMJJUKE-GOSISDBHSA-N -1 0 499.549 2.663 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc6c(c5)CCC6)c(=O)c3=4)n2)cc1OC ZINC000023126620 523289053 /nfs/dbraw/zinc/28/90/53/523289053.db2.gz DCRZDHYDOCHPFL-NHCUHLMSSA-N -1 0 474.477 2.736 50 0 JFAARM COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c1OCC(=O)[O-] ZINC000033601515 525770237 /nfs/dbraw/zinc/77/02/37/525770237.db2.gz ZHLAJKOFLRIDSQ-IDUWFGFVSA-N -1 0 486.458 2.562 50 0 JFAARM Cc1ccc(-n2nnnc2SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c(C)c1 ZINC000013253844 525939295 /nfs/dbraw/zinc/93/92/95/525939295.db2.gz KBMKLGZPPAKHKM-GOSISDBHSA-N -1 0 450.524 2.665 50 0 JFAARM Cc1c2occ(-c3ccc(F)cc3)c2cc2c(C)c(CC(=O)NCC(=O)NCC(=O)[O-])c(=O)oc12 ZINC000002115415 525996916 /nfs/dbraw/zinc/99/69/16/525996916.db2.gz YFUIKQBGRUCSNU-UHFFFAOYSA-N -1 0 480.448 2.822 50 0 biogenic JFAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCCC3)CC2)ccc1NC(=O)Cc1cccs1 ZINC000045967756 526348659 /nfs/dbraw/zinc/34/86/59/526348659.db2.gz KOFYKEJTVRSCFO-UHFFFAOYSA-N -1 0 470.595 2.762 50 0 JFAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCC3)CC2)nc2ccc(NC(=O)C3CCCC3)cc21 ZINC000033260903 526349154 /nfs/dbraw/zinc/34/91/54/526349154.db2.gz QTKQALGQZOIETC-UHFFFAOYSA-N -1 0 479.581 2.806 50 0 JFAARM O=C(CCn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccc(Cl)cn3)ccc21)N1CCCC1 ZINC000035503466 526669535 /nfs/dbraw/zinc/66/95/35/526669535.db2.gz OKFVTIPPGHXSGO-UHFFFAOYSA-N -1 0 466.972 2.925 50 0 JFAARM O=C([O-])CCNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(I)cc1 ZINC000016212338 527589744 /nfs/dbraw/zinc/58/97/44/527589744.db2.gz GADQXTDULUGFIU-FOWTUZBSSA-N -1 0 464.259 2.653 50 0 JFAARM O=C(NCCCN1CCCC1=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000006146902 527663900 /nfs/dbraw/zinc/66/39/00/527663900.db2.gz BWYZAZRIOIGMEW-UHFFFAOYSA-N -1 0 480.384 2.992 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(Cl)c1Cl ZINC000000639908 553723190 /nfs/dbraw/zinc/72/31/90/553723190.db2.gz SSQZRPULXOTKAX-UHFFFAOYSA-N -1 0 481.379 2.824 50 0 JFAARM O=C(Cn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c2ccccc21)NC1CC1 ZINC000000667022 553743072 /nfs/dbraw/zinc/74/30/72/553743072.db2.gz XRNFXMVKONWGJR-YBFXNURJSA-N -1 0 462.506 2.890 50 0 JFAARM COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)CC2=O)cc1 ZINC000000904558 553837200 /nfs/dbraw/zinc/83/72/00/553837200.db2.gz ZWNFATWHMGHTGX-KRWDZBQOSA-N -1 0 495.561 2.894 50 0 JFAARM O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000000958058 553884540 /nfs/dbraw/zinc/88/45/40/553884540.db2.gz LMFFRXNWQADGEG-UHFFFAOYSA-N -1 0 450.476 2.507 50 0 JFAARM Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])c2n3[C@H](C)S2)CC1 ZINC000001269201 553938819 /nfs/dbraw/zinc/93/88/19/553938819.db2.gz PWNMXPDKBYZCOO-NSHDSACASA-N -1 0 461.471 2.640 50 0 investigational JFAARM Cc1c2occ(C(C)(C)C)c2cc2c(C)c(CCC(=O)NCC(=O)NCC(=O)[O-])c(=O)oc12 ZINC000002116765 554053681 /nfs/dbraw/zinc/05/36/81/554053681.db2.gz KHMSNRUVQFQREB-UHFFFAOYSA-N -1 0 456.495 2.703 50 0 biogenic JFAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)[O-])cc3)c(=O)n2[C@H]1c1cccs1 ZINC000002185502 554082719 /nfs/dbraw/zinc/08/27/19/554082719.db2.gz HUCCSZUDZVGQKO-QMJOVRGKSA-N -1 0 454.529 2.558 50 0 JFAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccccc2)cc1 ZINC000002227182 554103801 /nfs/dbraw/zinc/10/38/01/554103801.db2.gz NUMZNWMRXNYYDD-KPKJPENVSA-N -1 0 469.548 2.812 50 0 aggregator JFAARM Cc1ccccc1-n1c(=O)c(Cc2ccccc2)c([O-])nc1SCC(=O)N1CCOCC1 ZINC000002286139 554132894 /nfs/dbraw/zinc/13/28/94/554132894.db2.gz ZJJIWVGZDYRYLZ-UHFFFAOYSA-N -1 0 451.548 2.788 50 0 JFAARM COc1ccc(CCN(C(=O)C=CC(=O)[O-])[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000002289915 554134280 /nfs/dbraw/zinc/13/42/80/554134280.db2.gz IIPALEPCEMQCAS-GNISGLHKSA-N -1 0 456.882 2.693 50 0 JFAARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)cc2)c1C ZINC000002378229 554174808 /nfs/dbraw/zinc/17/48/08/554174808.db2.gz CEHFBXADKDYZGN-UHFFFAOYSA-N -1 0 463.537 2.813 50 0 JFAARM O=C([O-])CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1 ZINC000002654661 554270453 /nfs/dbraw/zinc/27/04/53/554270453.db2.gz VHRJINBQMOAOFC-UHFFFAOYSA-N -1 0 494.982 2.785 50 0 JFAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccccc3C)[n-]c2=O)cc1OC ZINC000002712598 554298074 /nfs/dbraw/zinc/29/80/74/554298074.db2.gz VQHIKVRGOFYNLT-UHFFFAOYSA-N -1 0 469.523 2.661 50 0 JFAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccccc4Cl)[C@H]3SC2)s1 ZINC000002786377 554344527 /nfs/dbraw/zinc/34/45/27/554344527.db2.gz OWRFIZVPVTZOHS-BLLLJJGKSA-N -1 0 482.996 2.644 50 0 JFAARM CCc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4)c=3c2=O)cc1 ZINC000002786940 554344858 /nfs/dbraw/zinc/34/48/58/554344858.db2.gz LNAMHLPHELFFQT-ZWKOTPCHSA-N -1 0 456.300 2.943 50 0 JFAARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3-c3ccccc3)cc2)c1C ZINC000002840298 554372191 /nfs/dbraw/zinc/37/21/91/554372191.db2.gz YMRMXTJJGGRMNI-UHFFFAOYSA-N -1 0 485.551 2.799 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(F)cc3)cc2)nn1 ZINC000002913449 554410916 /nfs/dbraw/zinc/41/09/16/554410916.db2.gz LKXVBRNTKIWNQF-UUILKARUSA-N -1 0 487.538 2.952 50 0 JFAARM Cc1ccc(CNC(=O)c2ccc3c(c2)[n-]c(=S)n(CCCN2CCCC2=O)c3=O)cc1 ZINC000002970733 554414010 /nfs/dbraw/zinc/41/40/10/554414010.db2.gz DBKLEOMRVMVSOZ-UHFFFAOYSA-N -1 0 450.564 2.936 50 0 JFAARM COCCCNC(=O)c1ccc2c(c1)[n-]c(=S)n(CCc1ccc(OC)c(OC)c1)c2=O ZINC000002971434 554414102 /nfs/dbraw/zinc/41/41/02/554414102.db2.gz FQEPXKUGLYODIP-UHFFFAOYSA-N -1 0 457.552 2.711 50 0 JFAARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000006488506 554545701 /nfs/dbraw/zinc/54/57/01/554545701.db2.gz NXHGESSSLYCVPW-UBXANZILSA-N -1 0 478.526 2.505 50 0 JFAARM COc1cc(C(=O)[O-])c(CNC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(OC)c1OC ZINC000006603318 554556311 /nfs/dbraw/zinc/55/63/11/554556311.db2.gz PODUSYYVLKEWAY-UHFFFAOYSA-N -1 0 458.496 2.604 50 0 JFAARM CCS(=O)(=O)c1ccc([O-])c(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1 ZINC000008767952 554668437 /nfs/dbraw/zinc/66/84/37/554668437.db2.gz GGZSJLHFUYVHRH-UHFFFAOYSA-N -1 0 461.565 2.865 50 0 JFAARM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)OCC(=O)Nc2cc(C)on2)cc1 ZINC000008826183 554715398 /nfs/dbraw/zinc/71/53/98/554715398.db2.gz RZILSSMSHJZUFM-UHFFFAOYSA-N -1 0 459.480 2.978 50 0 JFAARM Cc1c2cc3c(cc2oc(=O)c1CCC(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-])oc1c3CCCC1 ZINC000008876284 554771495 /nfs/dbraw/zinc/77/14/95/554771495.db2.gz ZHGMBRIOJSSKJI-IBGZPJMESA-N -1 0 480.517 2.851 50 0 biogenic JFAARM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000008918305 554814621 /nfs/dbraw/zinc/81/46/21/554814621.db2.gz QSZOYEJHIWWZBP-PMACEKPBSA-N -1 0 475.586 2.586 50 0 biogenic JFAARM CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)c12 ZINC000008952431 554836070 /nfs/dbraw/zinc/83/60/70/554836070.db2.gz GCNFIIVKIOMQFP-WNSKOXEYSA-N -1 0 460.527 2.555 50 0 biogenic JFAARM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000008952683 554836623 /nfs/dbraw/zinc/83/66/23/554836623.db2.gz QSZOYEJHIWWZBP-UXHICEINSA-N -1 0 475.586 2.586 50 0 biogenic JFAARM O=C([O-])[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)c1ccccc1 ZINC000009129532 554927810 /nfs/dbraw/zinc/92/78/10/554927810.db2.gz OXFHEUYCZURJDE-REWPJTCUSA-N -1 0 472.501 2.708 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)c(OC)c1 ZINC000009153168 554941994 /nfs/dbraw/zinc/94/19/94/554941994.db2.gz YBDLNSYKDCHHRO-UHFFFAOYSA-N -1 0 453.476 2.696 50 0 JFAARM COc1ccc([N-]S(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)c(OC)c1 ZINC000009153267 554942722 /nfs/dbraw/zinc/94/27/22/554942722.db2.gz HNXRVFCVCDGAFL-UHFFFAOYSA-N -1 0 471.466 2.835 50 0 JFAARM Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)CC2=O)c1C ZINC000009191191 554963111 /nfs/dbraw/zinc/96/31/11/554963111.db2.gz BCAMAQZJROJCGJ-KRWDZBQOSA-N -1 0 465.535 2.886 50 0 JFAARM Cc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)CC2=O)c1C ZINC000009191190 554963202 /nfs/dbraw/zinc/96/32/02/554963202.db2.gz BCAMAQZJROJCGJ-QGZVFWFLSA-N -1 0 465.535 2.886 50 0 JFAARM COc1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009220137 554989309 /nfs/dbraw/zinc/98/93/09/554989309.db2.gz KVVDYEIIDXMQAW-UHFFFAOYSA-N -1 0 482.493 2.984 50 0 JFAARM Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000009224158 554995636 /nfs/dbraw/zinc/99/56/36/554995636.db2.gz BVUUXGOMWABBDV-UHFFFAOYSA-N -1 0 457.541 2.570 50 0 JFAARM COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3OC)cc21 ZINC000009274120 555046208 /nfs/dbraw/zinc/04/62/08/555046208.db2.gz PFBLIKPKOHUEKV-UHFFFAOYSA-N -1 0 456.929 2.761 50 0 JFAARM CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009332368 555101759 /nfs/dbraw/zinc/10/17/59/555101759.db2.gz QEUQCYFCAJLSKJ-SFTDATJTSA-N -1 0 462.506 2.570 50 0 biogenic JFAARM CCCOc1ccc(S(=O)(=O)n2c(=O)cc([O-])n(Cc3ccc(OCC)cc3)c2=O)cc1 ZINC000009334416 555101930 /nfs/dbraw/zinc/10/19/30/555101930.db2.gz DRQPJQUWVXCMPZ-UHFFFAOYSA-N -1 0 460.508 2.944 50 0 JFAARM COc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccco2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009442921 555215594 /nfs/dbraw/zinc/21/55/94/555215594.db2.gz JYRMMDHMJNXXRZ-CYBMUJFWSA-N -1 0 461.471 2.985 50 0 JFAARM CC(C)n1nnnc1Sc1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009548457 555344659 /nfs/dbraw/zinc/34/46/59/555344659.db2.gz JRBWGUMRCXDKLN-UHFFFAOYSA-N -1 0 485.551 2.920 50 0 JFAARM COC(=O)c1sc(S(=O)(=O)[N-][C@H](C)c2cc(OC)ccc2OC)c(C(=O)OC)c1C ZINC000009641782 555352873 /nfs/dbraw/zinc/35/28/73/555352873.db2.gz QHNVHNFPDNAELH-LLVKDONJSA-N -1 0 457.526 2.686 50 0 JFAARM COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)NCCCCCC(=O)[O-] ZINC000013382111 555393586 /nfs/dbraw/zinc/39/35/86/555393586.db2.gz HJRMPSHXVAYTDY-AQTBWJFISA-N -1 0 454.479 2.956 50 0 JFAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nnnn1-c1cccc(Cl)c1 ZINC000013399837 555395504 /nfs/dbraw/zinc/39/55/04/555395504.db2.gz YASVCONRABCBFN-KRWDZBQOSA-N -1 0 456.915 2.701 50 0 JFAARM Cc1cc(C)cc(-n2nnnc2SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1 ZINC000013399782 555395506 /nfs/dbraw/zinc/39/55/06/555395506.db2.gz NEJRMPZEJZOQGD-LJQANCHMSA-N -1 0 450.524 2.665 50 0 JFAARM Cc1ccc(C)c(-n2nnnc2SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1 ZINC000013417141 555397593 /nfs/dbraw/zinc/39/75/93/555397593.db2.gz TVPLSESJFNXUMF-GOSISDBHSA-N -1 0 450.524 2.665 50 0 JFAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1ccc(F)cc1F ZINC000009674778 555399910 /nfs/dbraw/zinc/39/99/10/555399910.db2.gz USBVFYPXECYYGT-JKSUJKDBSA-N -1 0 464.226 2.659 50 0 JFAARM CCc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)cc1 ZINC000009674814 555400129 /nfs/dbraw/zinc/40/01/29/555400129.db2.gz LIIFZHXQRFJENU-MSOLQXFVSA-N -1 0 456.300 2.943 50 0 JFAARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000009723078 555454718 /nfs/dbraw/zinc/45/47/18/555454718.db2.gz IIJUBCWSEWHWRB-GOSISDBHSA-N -1 0 484.496 2.918 50 0 JFAARM O=C(COC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc1)Nc1ccc2c(c1)OCCO2 ZINC000013579040 555517661 /nfs/dbraw/zinc/51/76/61/555517661.db2.gz CCLIBZMLLZELEI-RTBURBONSA-N -1 0 480.473 2.859 50 0 JFAARM CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)C(=O)[O-] ZINC000019911940 555538048 /nfs/dbraw/zinc/53/80/48/555538048.db2.gz ZNNLKJNXTLVEMM-NPMXOYFQSA-N -1 0 466.490 2.569 50 0 JFAARM CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)C(=O)[O-] ZINC000019911937 555538085 /nfs/dbraw/zinc/53/80/85/555538085.db2.gz ZNNLKJNXTLVEMM-CMJOXMDJSA-N -1 0 466.490 2.569 50 0 JFAARM COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC000013735780 555605718 /nfs/dbraw/zinc/60/57/18/555605718.db2.gz VESLAQLLSAXNPH-UHFFFAOYSA-N -1 0 458.945 2.852 50 0 JFAARM O=c1c(C(c2ccc(Cl)cc2Cl)c2c(O)nc3n(c2=O)CCS3)c([O-])nc2n1CCS2 ZINC000013765697 555613084 /nfs/dbraw/zinc/61/30/84/555613084.db2.gz HKZMNDLTGHCLGR-UHFFFAOYSA-N -1 0 497.385 2.910 50 0 JFAARM CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(OC)c3)[n-]c2=O)cc1 ZINC000020131642 555656470 /nfs/dbraw/zinc/65/64/70/555656470.db2.gz RSCHUSCJIBPOJJ-UHFFFAOYSA-N -1 0 459.549 2.905 50 0 JFAARM COc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(S(=O)(=O)NC2CC2)c1 ZINC000010518396 555722381 /nfs/dbraw/zinc/72/23/81/555722381.db2.gz WALBJMJZYSAPHW-UHFFFAOYSA-N -1 0 461.359 2.699 50 0 JFAARM COc1ccc(C(=O)NCCc2nnc3ccccn32)cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000011547104 555786723 /nfs/dbraw/zinc/78/67/23/555786723.db2.gz XKFYHDHABWQCOL-UHFFFAOYSA-N -1 0 465.535 2.820 50 0 JFAARM O=S(=O)([N-]c1ncccn1)c1ccc(NC(=S)NNC(=S)Nc2ccc(F)cc2F)cc1 ZINC000020534557 555806322 /nfs/dbraw/zinc/80/63/22/555806322.db2.gz BMRLGFFABASXPP-UHFFFAOYSA-N -1 0 495.562 2.744 50 0 JFAARM CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)cc1 ZINC000020560520 555811299 /nfs/dbraw/zinc/81/12/99/555811299.db2.gz SUDOIFRFGHTJPR-UHFFFAOYSA-N -1 0 483.477 2.994 50 0 JFAARM Cn1ccnc1SCCNC(=O)c1cc2ncn(C)c2c([N-]S(=O)(=O)c2cccs2)c1 ZINC000011784900 555816473 /nfs/dbraw/zinc/81/64/73/555816473.db2.gz NTNSYGJSBWIZAQ-UHFFFAOYSA-N -1 0 476.609 2.691 50 0 JFAARM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)c(OC)c1 ZINC000020568913 555822277 /nfs/dbraw/zinc/82/22/77/555822277.db2.gz PFSKDNHJUKJKQX-HNNXBMFYSA-N -1 0 454.570 2.925 50 0 JFAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)c1 ZINC000020574785 555829451 /nfs/dbraw/zinc/82/94/51/555829451.db2.gz JBYFVQWOPXEUIA-UHFFFAOYSA-N -1 0 483.502 2.704 50 0 JFAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(C(F)(F)F)cc1 ZINC000011858352 555838273 /nfs/dbraw/zinc/83/82/73/555838273.db2.gz YTUYFLHZQPKFBL-UHFFFAOYSA-N -1 0 464.443 2.581 50 0 JFAARM CC[C@H](C)[C@@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)coc3cc2oc1=O)C(=O)[O-] ZINC000011865411 555839919 /nfs/dbraw/zinc/83/99/19/555839919.db2.gz OBLHLIOOHYDCRI-AMXDTQDGSA-N -1 0 456.495 2.820 50 0 JFAARM CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)[C@@H]2SC1 ZINC000020602288 555843108 /nfs/dbraw/zinc/84/31/08/555843108.db2.gz FGWFXCNGWQJJSC-XXBNENTESA-N -1 0 460.515 2.911 50 0 JFAARM COc1ccc(N(Cc2nn3c([n-]2)nc(C)cc3=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000021796131 555856441 /nfs/dbraw/zinc/85/64/41/555856441.db2.gz FRTLSIXGRLRPTI-UHFFFAOYSA-N -1 0 459.915 2.784 50 0 JFAARM CCOc1ccc([N-]S(=O)(=O)c2ccsc2C(=O)OC)cc1S(=O)(=O)N1CCCC1 ZINC000022021508 555862881 /nfs/dbraw/zinc/86/28/81/555862881.db2.gz JGHPYHGFLHYZIA-UHFFFAOYSA-N -1 0 474.582 2.519 50 0 JFAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1nn(-c2ccc(Cl)cc2)ccc1=O ZINC000011914381 555864955 /nfs/dbraw/zinc/86/49/55/555864955.db2.gz ZNTXRMXTVOLDFZ-UHFFFAOYSA-N -1 0 482.909 2.729 50 0 JFAARM C[C@@H](Sc1nnc2n1CCCCC2)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000022134385 555880407 /nfs/dbraw/zinc/88/04/07/555880407.db2.gz DAPKDJODVIZBMB-CQSZACIVSA-N -1 0 473.584 2.715 50 0 JFAARM COc1cc2c(c(OC)c1OC)-c1ccc3nc([N-]S(C)(=O)=O)nc-3cc1[C@@H](NC(C)=O)CC2 ZINC000015415620 555907825 /nfs/dbraw/zinc/90/78/25/555907825.db2.gz LGPGYDCRMCCBIG-INIZCTEOSA-N -1 0 486.550 2.769 50 0 biogenic JFAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCCC(=O)N1CCN(c3ccccc3)CC1)c2=O ZINC000012415897 555977524 /nfs/dbraw/zinc/97/75/24/555977524.db2.gz HQQSMONBWXSLHG-UHFFFAOYSA-N -1 0 466.563 2.975 50 0 JFAARM COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1ccc2nc(N3CCOCC3)sc2c1 ZINC000012521012 555991912 /nfs/dbraw/zinc/99/19/12/555991912.db2.gz GZACZWSILBIRGT-UHFFFAOYSA-N -1 0 462.553 2.901 50 0 JFAARM CCNc1ccc(C(=O)OCC)cc1[N-]S(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000022990053 555995797 /nfs/dbraw/zinc/99/57/97/555995797.db2.gz ZDGNOUXPAPOJIT-UHFFFAOYSA-N -1 0 464.496 2.669 50 0 JFAARM CCCS(=O)(=O)N1CCCc2ccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)cc21 ZINC000015781353 556000406 /nfs/dbraw/zinc/00/04/06/556000406.db2.gz XMOJDBYFXQKHJW-UHFFFAOYSA-N -1 0 454.570 2.997 50 0 JFAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)Cn2ccccc2=O)ccc1N1CCCC1 ZINC000012541766 556016463 /nfs/dbraw/zinc/01/64/63/556016463.db2.gz VDACCDDSATYSNE-UHFFFAOYSA-N -1 0 482.562 2.897 50 0 JFAARM C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(N)=O)cc2)cc1 ZINC000012551963 556034167 /nfs/dbraw/zinc/03/41/67/556034167.db2.gz OMCJIJKKBLNXKS-HUUCEWRRSA-N -1 0 451.570 2.538 50 0 JFAARM CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N2CCC[C@@H]2C(=O)[O-])CC1 ZINC000015959762 556091795 /nfs/dbraw/zinc/09/17/95/556091795.db2.gz YEPOGTXYAXRJEE-CSODTCANSA-N -1 0 467.607 2.924 50 0 JFAARM CSCC[C@@H](NC(=O)C1CCC(CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000015959792 556092139 /nfs/dbraw/zinc/09/21/39/556092139.db2.gz ZJQLADLUZMVDDA-OPQOLIRYSA-N -1 0 485.647 2.631 50 0 JFAARM O=C(NCCN1CCOCC1)c1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000023873061 556096224 /nfs/dbraw/zinc/09/62/24/556096224.db2.gz SLLWDHOVYLOWTF-UHFFFAOYSA-N -1 0 464.396 2.918 50 0 JFAARM CC(C)C[C@@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000016033594 556117687 /nfs/dbraw/zinc/11/76/87/556117687.db2.gz UXIIJUVUZYTBCC-LEWJYISDSA-N -1 0 489.613 2.977 50 0 JFAARM CN(CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1 ZINC000024871803 556161476 /nfs/dbraw/zinc/16/14/76/556161476.db2.gz XWIQHHRYUFOVCT-UHFFFAOYSA-N -1 0 465.535 2.523 50 0 JFAARM COc1ccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[n-]c2=O)cc1 ZINC000012986819 556180835 /nfs/dbraw/zinc/18/08/35/556180835.db2.gz ARFROOKJHUNESC-UHFFFAOYSA-N -1 0 478.534 2.781 50 0 JFAARM CCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cc(C(=O)[O-])cs3)CC2)cc1 ZINC000012992947 556184979 /nfs/dbraw/zinc/18/49/79/556184979.db2.gz PRTCRCBGKLFBCH-UHFFFAOYSA-N -1 0 482.580 2.537 50 0 JFAARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCCc1c[nH]cn1)c1ccccc1 ZINC000025180411 556202993 /nfs/dbraw/zinc/20/29/93/556202993.db2.gz MRSSGGMCEOJTGV-VHEBQXMUSA-N -1 0 480.322 2.999 50 0 JFAARM Cn1cc(/C=C2\CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])c(=O)n(C)c1=O ZINC000025251318 556206189 /nfs/dbraw/zinc/20/61/89/556206189.db2.gz AHCNIWOIUOVOOK-LDADJPATSA-N -1 0 468.513 2.887 50 0 JFAARM COc1c2c(cc3c1[C@@H](c1c([O-])n(C)c(=S)n(-c4ccccc4)c1=O)N(C)CC3)OCO2 ZINC000017146194 556226300 /nfs/dbraw/zinc/22/63/00/556226300.db2.gz CUUNIAYHXYPEMV-SFHVURJKSA-N -1 0 453.520 2.926 50 0 JFAARM Cc1ccc(-n2c(=O)c(Cc3ccccc3)c([O-])nc2SCC(=O)N2CCOCC2)cc1 ZINC000017945631 556272095 /nfs/dbraw/zinc/27/20/95/556272095.db2.gz MSXAAYZTNPXKSR-UHFFFAOYSA-N -1 0 451.548 2.788 50 0 JFAARM COc1ccccc1C(=O)[N-]C(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 ZINC000013108805 556306635 /nfs/dbraw/zinc/30/66/35/556306635.db2.gz SJUGSZCPEMDXAA-NRFANRHFSA-N -1 0 460.486 2.536 50 0 JFAARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(I)cc1 ZINC000019203406 556333782 /nfs/dbraw/zinc/33/37/82/556333782.db2.gz MVLKUOWQUKEMEY-MRXNPFEDSA-N -1 0 470.288 2.747 50 0 JFAARM COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)N[C@H](CCSC)C(=O)[O-])cc1 ZINC000013122360 556338882 /nfs/dbraw/zinc/33/88/82/556338882.db2.gz BGLRPLRHEHOFDU-HZQOKBKYSA-N -1 0 458.536 2.797 50 0 JFAARM COc1ccccc1CNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000013126931 556342344 /nfs/dbraw/zinc/34/23/44/556342344.db2.gz VDRQCZYAMHJMEJ-UHFFFAOYSA-N -1 0 452.492 2.596 50 0 JFAARM Cc1cc([N-]S(=O)(=O)c2cccc(C(=O)O[C@H](C(=O)N3CCOCC3)c3ccccc3)c2)no1 ZINC000019624837 556357991 /nfs/dbraw/zinc/35/79/91/556357991.db2.gz RXYMQWKIHPOQBP-NRFANRHFSA-N -1 0 485.518 2.541 50 0 JFAARM O=C([O-])C=CC(=O)N(CCc1ccccc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000019707515 556361004 /nfs/dbraw/zinc/36/10/04/556361004.db2.gz SQSHECBEQUHKAL-ZGKFYVQTSA-N -1 0 471.307 2.793 50 0 JFAARM CCOc1ccc(S(=O)(=O)N2CCN([C@H](C(=O)[O-])c3c[nH]c4ccc(OC)cc43)CC2)cc1 ZINC000032093292 556415104 /nfs/dbraw/zinc/41/51/04/556415104.db2.gz SBLJRRXQDREOCZ-QFIPXVFZSA-N -1 0 473.551 2.707 50 0 JFAARM COC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)NC(C)C)cc2)c(Br)s1 ZINC000032588415 556447303 /nfs/dbraw/zinc/44/73/03/556447303.db2.gz UBGMKIBKTAENDO-UHFFFAOYSA-N -1 0 497.414 2.785 50 0 JFAARM COCCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2cccc(Cl)c2)CC1 ZINC000032947175 556562618 /nfs/dbraw/zinc/56/26/18/556562618.db2.gz LBMWNSYREIBTBU-UHFFFAOYSA-N -1 0 488.972 2.565 50 0 JFAARM COc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(c3ccccn3)CC2)cc1OC ZINC000032961883 556579421 /nfs/dbraw/zinc/57/94/21/556579421.db2.gz PHIXZLBGGRTFDU-UHFFFAOYSA-N -1 0 498.561 2.924 50 0 JFAARM COc1cccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)CCC(=O)[O-])c1OC ZINC000057015397 569593882 /nfs/dbraw/zinc/59/38/82/569593882.db2.gz XBVAUGGBRBJGGA-GOSISDBHSA-N -1 0 475.523 2.618 50 0 JFAARM O=C([O-])c1cc(N2CCCN(c3ncccn3)CC2)ccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000033007141 569615475 /nfs/dbraw/zinc/61/54/75/569615475.db2.gz BRAUAWMMADDGAN-UHFFFAOYSA-N -1 0 471.514 2.831 50 0 JFAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCC3)CC2)ccc1NC(=O)c1ccccc1F ZINC000064589532 569621044 /nfs/dbraw/zinc/62/10/44/569621044.db2.gz GHHKBRCEBKLSAY-UHFFFAOYSA-N -1 0 454.502 2.521 50 0 JFAARM CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3cc(C)ccc3C)cc2C(=O)[O-])CC1 ZINC000064843312 569638021 /nfs/dbraw/zinc/63/80/21/569638021.db2.gz BHWJKLVDCNIYNK-UHFFFAOYSA-N -1 0 461.540 2.977 50 0 JFAARM COc1cc([N-]S(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(C)n2)C(=O)CO3)cc(OC)c1 ZINC000065022384 569648998 /nfs/dbraw/zinc/64/89/98/569648998.db2.gz IPTILVMWGGQUKM-UHFFFAOYSA-N -1 0 494.913 2.775 50 0 JFAARM COc1cccc(-c2nnc(CCC(=O)N3CCN(Cc4ccc(F)cc4)CC3)c(=O)[n-]2)c1 ZINC000034764633 569658212 /nfs/dbraw/zinc/65/82/12/569658212.db2.gz HHDVACULRZOXNE-UHFFFAOYSA-N -1 0 451.502 2.669 50 0 JFAARM COCCOc1ccc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[n-]2)cc1OC ZINC000034767201 569658741 /nfs/dbraw/zinc/65/87/41/569658741.db2.gz LNIYQCXJLCHFQF-UHFFFAOYSA-N -1 0 456.474 2.666 50 0 JFAARM CS(=O)(=O)c1ccc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)[n-]2)cc1 ZINC000034768687 569658884 /nfs/dbraw/zinc/65/88/84/569658884.db2.gz LLECFEGJYFJMIC-UHFFFAOYSA-N -1 0 480.468 2.916 50 0 JFAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1cc(-c2noc(C(=O)N3CCOCC3)n2)sc1C ZINC000065097749 569661686 /nfs/dbraw/zinc/66/16/86/569661686.db2.gz COJKYUQDPPDRFI-UHFFFAOYSA-N -1 0 478.552 2.697 50 0 JFAARM COc1cc(OC)c([N-]S(=O)(=O)c2ccc3onc(C(=O)N4CCOCC4)c3c2)cc1Cl ZINC000065115391 569665615 /nfs/dbraw/zinc/66/56/15/569665615.db2.gz SFVMJHIOCAQZPX-UHFFFAOYSA-N -1 0 481.914 2.772 50 0 JFAARM COc1ccc2nc([N-]S(=O)(=O)c3ccc4onc(C(=O)N5CCOCC5)c4c3)sc2c1 ZINC000065115385 569665730 /nfs/dbraw/zinc/66/57/30/569665730.db2.gz YQGIYJKZRJMSTN-UHFFFAOYSA-N -1 0 474.520 2.719 50 0 JFAARM COC(=O)Cc1ccc(OC)c(S(=O)(=O)[N-]c2cccc(I)c2)c1 ZINC000065475926 569675609 /nfs/dbraw/zinc/67/56/09/569675609.db2.gz SDYQSWMRZMXRCE-UHFFFAOYSA-N -1 0 461.277 2.816 50 0 JFAARM CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3ccc(C)cc3C)cc2C(=O)[O-])CC1 ZINC000035397406 569688113 /nfs/dbraw/zinc/68/81/13/569688113.db2.gz XAGLCGIYKWEJMH-UHFFFAOYSA-N -1 0 461.540 2.977 50 0 JFAARM COc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)CCCC(=O)[O-])c1 ZINC000079112337 569706881 /nfs/dbraw/zinc/70/68/81/569706881.db2.gz WATXVIICQBYFKT-FQEVSTJZSA-N -1 0 459.524 2.999 50 0 JFAARM O=C([O-])COCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095616938 569728223 /nfs/dbraw/zinc/72/82/23/569728223.db2.gz XPNLDOFYRFOXLR-UHFFFAOYSA-N -1 0 473.522 2.676 50 0 in-vitro JFAARM O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(Cc4ccccc4)CC3)c2c1 ZINC000036354371 569771655 /nfs/dbraw/zinc/77/16/55/569771655.db2.gz HNFQKRLUYSHAEV-KDLSMAQYSA-N -1 0 462.506 2.691 50 0 JFAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(F)cc21 ZINC000036354319 569771678 /nfs/dbraw/zinc/77/16/78/569771678.db2.gz YFXSEJHNBLMNQE-HSZRJFAPSA-N -1 0 469.469 2.537 50 0 JFAARM O=C([O-])CCn1cc([C@H](C(=O)[O-])[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(F)cc21 ZINC000036354946 569771824 /nfs/dbraw/zinc/77/18/24/569771824.db2.gz HEIPHFZROJLNAD-XMMPIXPASA-N -1 0 483.496 2.927 50 0 JFAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1cc(F)ccc1F ZINC000101165722 569785520 /nfs/dbraw/zinc/78/55/20/569785520.db2.gz LCYOPIJCGPQTQP-CVEARBPZSA-N -1 0 464.226 2.659 50 0 JFAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4)c=3c2=O)cc1 ZINC000101166190 569785550 /nfs/dbraw/zinc/78/55/50/569785550.db2.gz ORUBCBCTAXBNTJ-ROUUACIJSA-N -1 0 472.299 2.780 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1ccc(F)c(Cl)c1 ZINC000101262693 569788405 /nfs/dbraw/zinc/78/84/05/569788405.db2.gz ZYKXQBDURDNIMP-SJORKVTESA-N -1 0 470.804 2.751 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)cc5)c(=O)c3=4)n2)cc1OC ZINC000101271015 569788606 /nfs/dbraw/zinc/78/86/06/569788606.db2.gz MUQXIPDIRIYWFS-RTBURBONSA-N -1 0 466.429 2.776 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C)cc5)c(=O)c3=4)n2)cc1OC ZINC000101272274 569788709 /nfs/dbraw/zinc/78/87/09/569788709.db2.gz FDXDGYRLLFLSJC-UXHICEINSA-N -1 0 462.466 2.946 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(F)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101272398 569788746 /nfs/dbraw/zinc/78/87/46/569788746.db2.gz RBPSDZAAVKSKKC-ROUUACIJSA-N -1 0 470.392 2.525 50 0 JFAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101272630 569788763 /nfs/dbraw/zinc/78/87/63/569788763.db2.gz NBGHOWHQUKVOQV-OALUTQOASA-N -1 0 484.419 2.916 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccccc4Cl)no3)c=2c(=O)n1-c1ccc2c(c1)OCO2 ZINC000101275103 569788794 /nfs/dbraw/zinc/78/87/94/569788794.db2.gz WVUHRSBZCVACMX-DLBZAZTESA-N -1 0 452.814 2.612 50 0 JFAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(C)cc4)c(=O)c2=3)cc1Cl ZINC000101387044 569795610 /nfs/dbraw/zinc/79/56/10/569795610.db2.gz HKXHCQCIKBKQQA-MOPGFXCFSA-N -1 0 457.874 2.598 50 0 JFAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Cl)cc4)c(=O)c2=3)cc1Cl ZINC000101387481 569795647 /nfs/dbraw/zinc/79/56/47/569795647.db2.gz YETHGPXLEZDVKA-ZWKOTPCHSA-N -1 0 478.292 2.943 50 0 JFAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c2=3)cc1Cl ZINC000101389518 569795822 /nfs/dbraw/zinc/79/58/22/569795822.db2.gz WBMWVBIMQGMBGV-WOJBJXKFSA-N -1 0 471.901 2.906 50 0 JFAARM CCOc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c3=O)=NN2C(C)=O)cc1 ZINC000101456346 569798153 /nfs/dbraw/zinc/79/81/53/569798153.db2.gz KPSPJRGOLIKGJH-LJQANCHMSA-N -1 0 468.897 2.981 50 0 JFAARM CCOc1ccccc1[C@H]1CC(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)=NN1C(C)=O ZINC000101456869 569798395 /nfs/dbraw/zinc/79/83/95/569798395.db2.gz WTQKHMHVDQUZRP-GOSISDBHSA-N -1 0 468.897 2.981 50 0 JFAARM CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O ZINC000101764892 569803794 /nfs/dbraw/zinc/80/37/94/569803794.db2.gz NLAMEHNOJDWPIO-OAHLLOKOSA-N -1 0 463.332 2.893 50 0 JFAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@H]1c1ccc(OC)c(OC)c1 ZINC000101764957 569804023 /nfs/dbraw/zinc/80/40/23/569804023.db2.gz JACNJLDBZFMKDS-KRWDZBQOSA-N -1 0 470.526 2.852 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101765281 569804121 /nfs/dbraw/zinc/80/41/21/569804121.db2.gz DQDXFYQRUVMFRF-QGZVFWFLSA-N -1 0 498.923 2.990 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccccc3C)c2=O)C[C@@H]1c1ccc(OC)cc1OC ZINC000101765418 569804438 /nfs/dbraw/zinc/80/44/38/569804438.db2.gz CMMDGYHYESBXSD-LJQANCHMSA-N -1 0 478.505 2.645 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)C[C@H]1c1ccc2c(c1)OCO2 ZINC000101765486 569804524 /nfs/dbraw/zinc/80/45/24/569804524.db2.gz VSOZIOZAXHYKIR-SFHVURJKSA-N -1 0 476.489 2.665 50 0 JFAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101765554 569804528 /nfs/dbraw/zinc/80/45/28/569804528.db2.gz NCCDTGLFPKYHEJ-QGZVFWFLSA-N -1 0 498.923 2.990 50 0 JFAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101892920 569807474 /nfs/dbraw/zinc/80/74/74/569807474.db2.gz BRMQVVZVTKQDLA-ROUUACIJSA-N -1 0 470.392 2.525 50 0 JFAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1cccc(Cl)c1 ZINC000101893077 569807481 /nfs/dbraw/zinc/80/74/81/569807481.db2.gz GQMMOKAIFGAGJS-DLBZAZTESA-N -1 0 452.814 2.612 50 0 JFAARM CCOc1ccccc1-c1noc(Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)n1 ZINC000101893166 569807605 /nfs/dbraw/zinc/80/76/05/569807605.db2.gz VENLLEUUCQOQSI-UXHICEINSA-N -1 0 478.465 2.646 50 0 JFAARM CC[C@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2c3occ(C)c3c(C)cc2oc1=O)C(=O)[O-] ZINC000043746712 569838262 /nfs/dbraw/zinc/83/82/62/569838262.db2.gz ZTUUBFYOBDOHPM-MQJDWESPSA-N -1 0 456.495 2.739 50 0 JFAARM COc1ccccc1N(Cc1nn2c([n-]1)nc(C)cc2=O)C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000046020752 569842319 /nfs/dbraw/zinc/84/23/19/569842319.db2.gz ISNCLUBYKMBGBE-UHFFFAOYSA-N -1 0 479.493 2.607 50 0 JFAARM COc1cc([C@@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4cccc(F)c4)c32)ccc1OCC(N)=O ZINC000049544146 569848595 /nfs/dbraw/zinc/84/85/95/569848595.db2.gz ZPKSCQOPEUMZJG-HNNXBMFYSA-N -1 0 453.426 2.661 50 0 JFAARM COc1ccc(CCN(C(=O)CCC(=O)[O-])[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000105610500 569853275 /nfs/dbraw/zinc/85/32/75/569853275.db2.gz WLJTUZMIXGIJPI-IBGZPJMESA-N -1 0 458.898 2.917 50 0 JFAARM COc1ccc(-c2nn3c(nc2=O)-c2cc(Br)ccc2N2C(=O)CC[C@@]23C(=O)[O-])cc1 ZINC000170620171 569873145 /nfs/dbraw/zinc/87/31/45/569873145.db2.gz INRKJPHZMUCKCI-OAQYLSRUSA-N -1 0 483.278 2.621 50 0 JFAARM COc1ccc(-c2nn3c(nc2=O)-c2cc(Br)ccc2N2C(=O)CC[C@]23C(=O)[O-])cc1 ZINC000170620170 569873160 /nfs/dbraw/zinc/87/31/60/569873160.db2.gz INRKJPHZMUCKCI-NRFANRHFSA-N -1 0 483.278 2.621 50 0 JFAARM C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)[O-])c2ccccc2)CC1 ZINC000252694594 570094797 /nfs/dbraw/zinc/09/47/97/570094797.db2.gz NBCVYEOQWDICLW-PSBWJHGTSA-N -1 0 461.559 2.764 50 0 biogenic JFAARM CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)[O-])CC1 ZINC000252694788 570094941 /nfs/dbraw/zinc/09/49/41/570094941.db2.gz PYWOGPFZMJSBBH-VMXHOPILSA-N -1 0 467.607 2.924 50 0 biogenic JFAARM COc1cc([C@@H](CC(=O)NCCc2ccc(O)cc2)c2c([O-])cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253471308 570099347 /nfs/dbraw/zinc/09/93/47/570099347.db2.gz PIAQLMWRGQGQGJ-QGZVFWFLSA-N -1 0 497.500 2.986 50 0 JFAARM COc1cc([C@H](CC(=O)NCCc2c[nH]cn2)c2c([O-])c3ccccc3oc2=O)cc2c1OCO2 ZINC000253471353 570099390 /nfs/dbraw/zinc/09/93/90/570099390.db2.gz QAABVRRGFKULNG-KRWDZBQOSA-N -1 0 477.473 2.840 50 0 JFAARM COc1ccc([C@H](CC(=O)NCc2cccn2C)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263588112 570172246 /nfs/dbraw/zinc/17/22/46/570172246.db2.gz PHBTZZGXPJVSPK-KRWDZBQOSA-N -1 0 456.495 2.857 50 0 JFAARM