smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC1CCCCC1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)CC1 ZINC000001324841 194085750 /nfs/dbraw/zinc/08/57/50/194085750.db2.gz GIUDNZOJHVNSHA-UHFFFAOYSA-N -1 3 453.522 2.924 40 0 JFABHM COc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)CC2)c1 ZINC000001324848 194085909 /nfs/dbraw/zinc/08/59/09/194085909.db2.gz YTIFRBDDYAHDIU-UHFFFAOYSA-N -1 3 462.485 2.730 40 0 JFABHM O=C(c1ccc(F)cc1F)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1 ZINC000001334882 194093788 /nfs/dbraw/zinc/09/37/88/194093788.db2.gz YGVFEVHOAYIXCD-OAHLLOKOSA-N -1 3 450.449 2.861 40 0 JFABHM COc1ccccc1OCCCN1c2ccc(C)cc2[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O ZINC000009925761 195023759 /nfs/dbraw/zinc/02/37/59/195023759.db2.gz KDRWUIBJVXLFMA-DEOSSOPVSA-N -1 3 482.562 2.975 40 0 JFABHM Cc1nc(N2CCN(C(=O)c3ccco3)CC2)[n-]c(=O)c1Cc1ccc(Br)cc1 ZINC000021266967 195292620 /nfs/dbraw/zinc/29/26/20/195292620.db2.gz SKSGDTOZMNLWIZ-UHFFFAOYSA-N -1 3 457.328 2.987 40 0 JFABHM CC1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC(=O)N3)CC1 ZINC000022610154 521049288 /nfs/dbraw/zinc/04/92/88/521049288.db2.gz OLSCUSWFOOTFJZ-CQSZACIVSA-N -1 3 465.432 2.969 40 0 JFABHM CCS(=O)(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)C1 ZINC000006161932 521663342 /nfs/dbraw/zinc/66/33/42/521663342.db2.gz NZLBFUIYFVIITH-LLVKDONJSA-N -1 3 471.370 2.811 40 0 JFABHM CCS(=O)(=O)N1CCC[C@H](c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)C1 ZINC000006161933 521663876 /nfs/dbraw/zinc/66/38/76/521663876.db2.gz NZLBFUIYFVIITH-NSHDSACASA-N -1 3 471.370 2.811 40 0 JFABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccccc4)CC2)[n-]c3=O)c1 ZINC000006161760 524113596 /nfs/dbraw/zinc/11/35/96/524113596.db2.gz FJZLLZUVJMSPOI-UHFFFAOYSA-N -1 3 478.578 2.748 40 0 JFABHM Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1[N-]S(C)(=O)=O ZINC000013677516 524170716 /nfs/dbraw/zinc/17/07/16/524170716.db2.gz SGXZRSLUPQXRMR-UHFFFAOYSA-N -1 3 451.570 2.793 40 0 JFABHM COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1 ZINC000020456979 525025707 /nfs/dbraw/zinc/02/57/07/525025707.db2.gz QGZLBXITUFISNS-UHFFFAOYSA-N -1 3 487.987 2.757 40 0 JFABHM O=c1[n-]c([C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1nnn2Cc1ccccc1 ZINC000006161944 527274892 /nfs/dbraw/zinc/27/48/92/527274892.db2.gz VWHBBYLHMDDKQP-INIZCTEOSA-N -1 3 468.514 2.683 40 0 JFABHM O=C([O-])C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCN(c2ccccn2)CC1 ZINC000020463415 527630571 /nfs/dbraw/zinc/63/05/71/527630571.db2.gz DDFGJFZQXCLOBS-SFTDATJTSA-N -1 3 454.546 2.986 40 0 biogenic,in-vitro JFABHM CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc([N-]S(C)(=O)=O)cc3)o2)nc1C ZINC000013496161 555411184 /nfs/dbraw/zinc/41/11/84/555411184.db2.gz SZFRTWXRBWXNAL-UHFFFAOYSA-N -1 3 497.580 2.781 40 0 JFABHM Cc1[nH]c(=O)[n-]c(=O)c1NC(=O)CSc1nc(Cc2ccccc2)nc2c1cnn2-c1ccccc1 ZINC000013561671 555494827 /nfs/dbraw/zinc/49/48/27/555494827.db2.gz FRFKFCVVYFYMQJ-UHFFFAOYSA-N -1 3 499.556 2.822 40 0 JFABHM Cc1ccc(Cn2nnc3c2nc([C@@H]2CCCN(S(=O)(=O)c4cccs4)C2)[n-]c3=O)cc1 ZINC000013997828 555667999 /nfs/dbraw/zinc/66/79/99/555667999.db2.gz FWGWZVFLNHTPGR-MRXNPFEDSA-N -1 3 470.580 2.501 40 0 JFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)cc1C ZINC000010335935 555691042 /nfs/dbraw/zinc/69/10/42/555691042.db2.gz RBWRQCBJMSPHEE-UHFFFAOYSA-N -1 3 494.639 2.561 40 0 JFABHM CN1CCN(C(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000022246405 555896305 /nfs/dbraw/zinc/89/63/05/555896305.db2.gz HSDHEJMVWGOEKP-GOSISDBHSA-N -1 3 456.395 2.657 40 0 JFABHM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCCCN2CCN(C)CC2)ccc1Cl ZINC000022935037 555987802 /nfs/dbraw/zinc/98/78/02/555987802.db2.gz JEFSFSQGPUJPMH-UHFFFAOYSA-N -1 3 465.019 2.817 40 0 JFABHM COCC(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)C1 ZINC000013083613 556280441 /nfs/dbraw/zinc/28/04/41/556280441.db2.gz NDGVXDUOXBAZHP-LLVKDONJSA-N -1 3 451.314 2.634 40 0 JFABHM CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc(N4[C@H](C)CCC[C@@H]4C)[n-]c(=O)c32)cc1 ZINC000059816831 569607672 /nfs/dbraw/zinc/60/76/72/569607672.db2.gz RKQHXCRYWBNWQF-IIYDPXPESA-N -1 3 452.515 2.560 40 0 JFABHM CC[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1cc(OC)c(OC)c(OC)c1)CC(=O)N2 ZINC000040390540 569825134 /nfs/dbraw/zinc/82/51/34/569825134.db2.gz GOWFFJGARZCUAZ-GJZGRUSLSA-N -1 3 485.541 2.629 40 0 JFABHM COCc1nn2c(nnc3c2ccn([N-]C(=O)c2cccnc2)c3=O)c1-c1ccc(Cl)cc1 ZINC000040396213 569825625 /nfs/dbraw/zinc/82/56/25/569825625.db2.gz VMOKALLEOZJDGA-UHFFFAOYSA-N -1 3 461.869 2.685 40 0 JFABHM CCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(OC)cc4)[n-]c(=O)c32)cc1 ZINC000040399849 569827005 /nfs/dbraw/zinc/82/70/05/569827005.db2.gz ZTGRSDCUWSNTAJ-QGZVFWFLSA-N -1 3 477.477 2.763 40 0 JFABHM CCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccccc4OC)[n-]c(=O)c32)cc1 ZINC000040400041 569827206 /nfs/dbraw/zinc/82/72/06/569827206.db2.gz ZYLKFGCUSRSASW-OAHLLOKOSA-N -1 3 477.477 2.763 40 0 JFABHM C[C@H]1CCCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2cccc(OC(F)(F)F)c2)CC(=O)N3)C1 ZINC000139080155 569867028 /nfs/dbraw/zinc/86/70/28/569867028.db2.gz HLKKPCNYGUNTCQ-SMDDNHRTSA-N -1 3 465.432 2.969 40 0 JFABHM COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)c2ccccc2O1 ZINC000222677415 569888259 /nfs/dbraw/zinc/88/82/59/569888259.db2.gz MJTRBJPYRJXUGZ-QFIPXVFZSA-N -1 3 482.514 2.833 40 0 JFABHM Cc1nc(SCCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)n[nH]1 ZINC000222680286 569888306 /nfs/dbraw/zinc/88/83/06/569888306.db2.gz MRMBVXYOGDIDNV-UHFFFAOYSA-N -1 3 475.596 2.818 40 0 JFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCSc3nc[nH]n3)cc2)cc1C ZINC000222680196 569888313 /nfs/dbraw/zinc/88/83/13/569888313.db2.gz FSPGZSQYYSSBTR-UHFFFAOYSA-N -1 3 461.569 2.510 40 0 JFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCSc3nc[nH]n3)c(C)c2)cc1C ZINC000222810613 569891720 /nfs/dbraw/zinc/89/17/20/569891720.db2.gz GALHZZMJKBYPRV-UHFFFAOYSA-N -1 3 475.596 2.818 40 0 JFABHM COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)n2)cc1OC ZINC000223605555 569917635 /nfs/dbraw/zinc/91/76/35/569917635.db2.gz BLBISDBCZWRDFE-UHFFFAOYSA-N -1 3 472.523 2.668 40 0 JFABHM COc1ccc(S(=O)(=O)[N-]c2ccc(C)c(N3CCCC3=O)c2)cc1N1C(=O)CCC1=O ZINC000223625905 569918226 /nfs/dbraw/zinc/91/82/26/569918226.db2.gz ZHJXNPRCURRPQN-UHFFFAOYSA-N -1 3 457.508 2.585 40 0 JFABHM CC[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(S(C)(=O)=O)cc1 ZINC000224824125 569959247 /nfs/dbraw/zinc/95/92/47/569959247.db2.gz YHYWBIOXAYCMMZ-MRXNPFEDSA-N -1 3 480.593 2.624 40 0 JFABHM COc1ccc(S(=O)(=O)[N-]c2ccc(OC(F)(F)F)cc2)cc1C(=O)N1CCOCC1 ZINC000224871205 569961094 /nfs/dbraw/zinc/96/10/94/569961094.db2.gz FEWVGHXVHXVIDV-UHFFFAOYSA-N -1 3 460.430 2.867 40 0 JFABHM COc1ccc([N-]S(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)cc1Cl ZINC000408610021 569972336 /nfs/dbraw/zinc/97/23/36/569972336.db2.gz UIYMOYOHJNBLJF-CQSZACIVSA-N -1 3 454.932 2.776 40 0 JFABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)c(Cl)c2)cc1 ZINC000408635896 569986183 /nfs/dbraw/zinc/98/61/83/569986183.db2.gz JDHVPPNSTIYOLJ-MRXNPFEDSA-N -1 3 454.932 2.823 40 0 JFABHM Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1 ZINC000408651346 569994250 /nfs/dbraw/zinc/99/42/50/569994250.db2.gz DFLJIGDCRWPNHU-ZDUSSCGKSA-N -1 3 464.305 2.977 40 0 JFABHM COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C)c2)ccc1[N-]S(C)(=O)=O ZINC000225440966 569996957 /nfs/dbraw/zinc/99/69/57/569996957.db2.gz IWHDDZRQVUISBN-VQTJNVASSA-N -1 3 457.581 2.977 40 0 JFABHM COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C)c2)ccc1[N-]S(C)(=O)=O ZINC000225441006 569996967 /nfs/dbraw/zinc/99/69/67/569996967.db2.gz IWHDDZRQVUISBN-WOJBJXKFSA-N -1 3 457.581 2.977 40 0 JFABHM COc1cccc(OC)c1C(=O)[N-]N1C[C@@H](C(=O)OCC(=O)Nc2cccc3ccccc32)CC1=O ZINC000408664353 570003152 /nfs/dbraw/zinc/00/31/52/570003152.db2.gz ZKILOHSJUKLGSJ-KRWDZBQOSA-N -1 3 491.500 2.532 40 0 JFABHM Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000408674897 570009665 /nfs/dbraw/zinc/00/96/65/570009665.db2.gz DTVPADMNBWUWKJ-UHFFFAOYSA-N -1 3 493.538 2.600 40 0 JFABHM CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)cc1 ZINC000226086784 570036925 /nfs/dbraw/zinc/03/69/25/570036925.db2.gz JMVZSAARANBUOA-OAHLLOKOSA-N -1 3 470.551 2.840 40 0 JFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 ZINC000408927285 570078782 /nfs/dbraw/zinc/07/87/82/570078782.db2.gz UXOIIYOPSKJGLY-UHFFFAOYSA-N -1 3 489.575 2.901 40 0 JFABHM CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2Cl)CC1 ZINC000408589298 570208775 /nfs/dbraw/zinc/20/87/75/570208775.db2.gz GWGVHQXJHKRREX-UHFFFAOYSA-N -1 3 499.948 2.959 40 0 JFABHM COc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c3ccc([N-]S(=O)(=O)c3cccs3)c2=O)cc1 ZINC000003841448 194363455 /nfs/dbraw/zinc/36/34/55/194363455.db2.gz UWYSEPYWQCPCTK-DOTOQJQBSA-N -1 3 485.587 2.979 40 0 biogenic,in-vitro JFABHM CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)CC1 ZINC000016682745 520561585 /nfs/dbraw/zinc/56/15/85/520561585.db2.gz NXZIVOBGFDYFQP-UHFFFAOYSA-N -1 3 460.552 2.976 40 0 JFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)cc1C ZINC000044883263 525301497 /nfs/dbraw/zinc/30/14/97/525301497.db2.gz KILMKSIIZKLGPM-GOSISDBHSA-N -1 3 494.639 2.561 40 0 JFABHM Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)C2)cc1 ZINC000006161905 525536161 /nfs/dbraw/zinc/53/61/61/525536161.db2.gz GHBNIOGEQWTQHC-KRWDZBQOSA-N -1 3 482.541 2.991 40 0 JFABHM COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc([N-]S(C)(=O)=O)cc2)o1 ZINC000013496154 555411250 /nfs/dbraw/zinc/41/12/50/555411250.db2.gz COUBVNFOVHVBRQ-UHFFFAOYSA-N -1 3 462.509 2.626 40 0 JFABHM O=S(=O)([N-]CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1Cl ZINC000022227806 555886777 /nfs/dbraw/zinc/88/67/77/555886777.db2.gz PSRCXQXSZHDKIA-UHFFFAOYSA-N -1 3 479.407 2.535 40 0 JFABHM CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc(N4[C@H](C)CCC[C@H]4C)[n-]c(=O)c32)cc1 ZINC000059816844 569607769 /nfs/dbraw/zinc/60/77/69/569607769.db2.gz RKQHXCRYWBNWQF-PBFPGSCMSA-N -1 3 452.515 2.560 40 0 JFABHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c1 ZINC000035104946 569675002 /nfs/dbraw/zinc/67/50/02/569675002.db2.gz GJJZLTGHIAGNDI-UHFFFAOYSA-N -1 3 489.575 2.769 40 0 JFABHM COc1cccc(NC(=O)CSCc2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)c1 ZINC000035310819 569680157 /nfs/dbraw/zinc/68/01/57/569680157.db2.gz WDWWLUGQCWHMGX-UHFFFAOYSA-N -1 3 454.487 2.995 40 0 JFABHM CCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC[C@@H]4CC)[n-]c(=O)c32)cc1 ZINC000040390463 569824907 /nfs/dbraw/zinc/82/49/07/569824907.db2.gz VGKIJSAOHFWQPI-IRXDYDNUSA-N -1 3 467.526 2.780 40 0 JFABHM COCc1nn2c(nnc3c2ccn([N-]C(=O)c2ccncc2)c3=O)c1-c1ccc(Cl)cc1 ZINC000040396187 569825674 /nfs/dbraw/zinc/82/56/74/569825674.db2.gz LKINTVRQRWVUFE-UHFFFAOYSA-N -1 3 461.869 2.685 40 0 JFABHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N2 ZINC000040400035 569827135 /nfs/dbraw/zinc/82/71/35/569827135.db2.gz HSRDHZPSNHWQRH-HNNXBMFYSA-N -1 3 462.466 2.545 40 0 JFABHM COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(I)c1[O-] ZINC000205708313 569874228 /nfs/dbraw/zinc/87/42/28/569874228.db2.gz UEGDUWNQLGPRJO-WUXMJOGZSA-N -1 3 477.276 2.993 40 0 JFABHM Cc1nc(SCCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)n[nH]1 ZINC000222683689 569888502 /nfs/dbraw/zinc/88/85/02/569888502.db2.gz NXSJYSPFSNGTTG-UHFFFAOYSA-N -1 3 461.569 2.510 40 0 JFABHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)NCCSc3nc[nH]n3)cc2)c1 ZINC000222687268 569888558 /nfs/dbraw/zinc/88/85/58/569888558.db2.gz LJYFWUUTDSZNNU-UHFFFAOYSA-N -1 3 461.569 2.510 40 0 JFABHM CC[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1)c1ccc(S(C)(=O)=O)cc1 ZINC000222777478 569890866 /nfs/dbraw/zinc/89/08/66/569890866.db2.gz AERGFPKXCMRODY-KRWDZBQOSA-N -1 3 494.620 2.932 40 0 JFABHM COc1cc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc(OC)c1OC ZINC000224517422 569946960 /nfs/dbraw/zinc/94/69/60/569946960.db2.gz RUUVCONVJUPLIK-UHFFFAOYSA-N -1 3 478.552 2.603 40 0 JFABHM CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2C)CC1 ZINC000408674615 570009260 /nfs/dbraw/zinc/00/92/60/570009260.db2.gz CNSILUNYTZOJKI-UHFFFAOYSA-N -1 3 490.578 2.985 40 0 JFABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(CC)CC3)c(C)c2)cc1 ZINC000408674837 570009600 /nfs/dbraw/zinc/00/96/00/570009600.db2.gz JMJHVJCKYQLCNA-UHFFFAOYSA-N -1 3 461.584 2.737 40 0 JFABHM CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2C)CC1 ZINC000408677148 570010856 /nfs/dbraw/zinc/01/08/56/570010856.db2.gz QHOZXWHOWZMPNT-UHFFFAOYSA-N -1 3 479.530 2.614 40 0 JFABHM C[C@H]1CCCN(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)C1 ZINC000225851180 570024768 /nfs/dbraw/zinc/02/47/68/570024768.db2.gz SNFFFTKVWKZXNY-ZDUSSCGKSA-N -1 3 458.009 2.844 40 0 JFABHM COc1ccc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)cc1S(=O)(=O)N1CCCC1 ZINC000226045212 570033992 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COc1ccc(F)cc1S(=O)(=O)[N-]CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 ZINC000022228051 555887342 /nfs/dbraw/zinc/88/73/42/555887342.db2.gz ZUSPCYWERIFBKN-UHFFFAOYSA-N -1 3 470.588 2.966 40 0 JFABHM O=c1[n-]c([C@H]2CCCN(S(=O)(=O)c3cccc(F)c3)C2)nc2c1nnn2Cc1ccccc1 ZINC000013083697 556280639 /nfs/dbraw/zinc/28/06/39/556280639.db2.gz DZMDWVAJXYRPBU-INIZCTEOSA-N -1 3 468.514 2.683 40 0 JFABHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c(Cl)c1 ZINC000038753579 569806491 /nfs/dbraw/zinc/80/64/91/569806491.db2.gz RWDDVNVSXAUQIW-AWEZNQCLSA-N -1 3 451.932 2.873 40 0 JFABHM C[C@H]1CCCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2cccc(OC(F)(F)F)c2)CC(=O)N3)C1 ZINC000040388845 569824648 /nfs/dbraw/zinc/82/46/48/569824648.db2.gz HLKKPCNYGUNTCQ-FZMZJTMJSA-N -1 3 465.432 2.969 40 0 JFABHM COc1ccc(C)cc1NC(=O)C1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21 ZINC000040390745 569825113 /nfs/dbraw/zinc/82/51/13/569825113.db2.gz BCTVOLUQBHHUAF-KRWDZBQOSA-N -1 3 459.506 2.714 40 0 JFABHM 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COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)cc1 ZINC000222698810 569888860 /nfs/dbraw/zinc/88/88/60/569888860.db2.gz ZKWWATQNWIHIIX-UHFFFAOYSA-N -1 3 469.519 2.541 40 0 JFABHM Cc1nc(SCCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)n[nH]1 ZINC000222701095 569888904 /nfs/dbraw/zinc/88/89/04/569888904.db2.gz ACPFVANZXVPPBA-UHFFFAOYSA-N -1 3 481.987 2.855 40 0 JFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCSc3nc[nH]n3)cc2)cc1Cl ZINC000222739092 569889995 /nfs/dbraw/zinc/88/99/95/569889995.db2.gz MDHNSIZDHLDORO-UHFFFAOYSA-N -1 3 481.987 2.855 40 0 JFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCSc3nc[nH]n3)c(C)c2)cc1 ZINC000222762755 569890515 /nfs/dbraw/zinc/89/05/15/569890515.db2.gz IITLHPSAENNDKS-UHFFFAOYSA-N -1 3 461.569 2.510 40 0 JFABHM COc1ccc(S(=O)(=O)[N-]CCOc2ccc(S(=O)(=O)N(C)C)cc2)c(Cl)c1Cl ZINC000224215971 569936832 /nfs/dbraw/zinc/93/68/32/569936832.db2.gz JFCCFLZYIACXDV-UHFFFAOYSA-N -1 3 483.395 2.610 40 0 JFABHM COc1cc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc(OC)c1OC 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HLJWRCAZAOMCKI-UHFFFAOYSA-N -1 3 470.551 2.712 40 0 JFABHM CCN(CC(=O)Nc1cccc(-c2nc(C)cc(=O)[n-]2)c1)S(=O)(=O)c1cc(F)ccc1OC ZINC000226076624 570036182 /nfs/dbraw/zinc/03/61/82/570036182.db2.gz AHMSFVUTCKGVNX-UHFFFAOYSA-N -1 3 474.514 2.542 40 0 JFABHM O=C(CN1C(=O)N/C(=C\c2ccc([O-])c(I)c2)C1=O)Nc1ccc(F)cc1 ZINC000408961406 570086067 /nfs/dbraw/zinc/08/60/67/570086067.db2.gz BZQKFABDSYPFMO-ZSOIEALJSA-N -1 3 481.221 2.667 40 0 JFABHM Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc([O-])c(I)c3)C2=O)c1 ZINC000408961685 570086090 /nfs/dbraw/zinc/08/60/90/570086090.db2.gz DIIVYUBCAWDPMB-DHDCSXOGSA-N -1 3 477.258 2.837 40 0 JFABHM Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc([O-])c(I)c2)C1=O ZINC000408962709 570086530 /nfs/dbraw/zinc/08/65/30/570086530.db2.gz JMQWOSJPXHBSQB-DHDCSXOGSA-N -1 3 477.258 2.837 40 0 JFABHM CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)CC1 ZINC000408527702 570186573 /nfs/dbraw/zinc/18/65/73/570186573.db2.gz FKDQSHDDSYFBNS-UHFFFAOYSA-N -1 3 464.515 2.807 40 0 JFABHM COC(=O)C(=O)[C@@]1(C2=Nc3nnc([N-]C(=O)Nc4ccc(Cl)cc4)n3C2=O)CCCCCC1=O ZINC000001592549 194128957 /nfs/dbraw/zinc/12/89/57/194128957.db2.gz UFEXCFURTZFYPW-NRFANRHFSA-N -1 3 486.872 2.564 40 0 JFABHM COc1ccc(C(=O)Cc2nc3nnc([N-]C(=O)Nc4ccc(Cl)cc4)n3[nH]c2=O)cc1 ZINC000001592554 194129000 /nfs/dbraw/zinc/12/90/00/194129000.db2.gz DCNVWHAPGQVDKJ-UHFFFAOYSA-N -1 3 453.846 2.544 40 0 JFABHM CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H]([N-]S(=O)(=O)c4cccs4)CO[C@H]23)cc1 ZINC000004235723 519837622 /nfs/dbraw/zinc/83/76/22/519837622.db2.gz YIDGVDILAABKJU-QFHJOOASSA-N -1 3 452.554 2.933 40 0 biogenic,in-vitro JFABHM CC1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2cccc(OC(F)(F)F)c2)CC(=O)N3)CC1 ZINC000022610208 521048850 /nfs/dbraw/zinc/04/88/50/521048850.db2.gz KRNTZOHKFDHQCY-AWEZNQCLSA-N -1 3 465.432 2.969 40 0 JFABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc(F)cc4)CC2)[n-]c3=O)c1 ZINC000006161762 524114858 /nfs/dbraw/zinc/11/48/58/524114858.db2.gz DNEQZRDZFGSUHF-UHFFFAOYSA-N -1 3 496.568 2.887 40 0 JFABHM COc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)CC2)cc1 ZINC000006161799 525021717 /nfs/dbraw/zinc/02/17/17/525021717.db2.gz VFDNSNCWMBAKRX-UHFFFAOYSA-N -1 3 498.540 2.691 40 0 JFABHM COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc([N-]S(C)(=O)=O)cc1Cl ZINC000020481253 525054061 /nfs/dbraw/zinc/05/40/61/525054061.db2.gz VDSYFAJBZDUQKX-UHFFFAOYSA-N -1 3 475.976 2.659 40 0 JFABHM O=c1[n-]c([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1ccccc1 ZINC000006161940 527287006 /nfs/dbraw/zinc/28/70/06/527287006.db2.gz SMVVBLBIFSEKDC-KRWDZBQOSA-N -1 3 450.524 2.544 40 0 JFABHM O=C(Nc1cccc2ccccc21)O[C@@H]1CO[C@@H]2[C@@H]([N-]S(=O)(=O)c3cccs3)CO[C@H]12 ZINC000004235444 527383044 /nfs/dbraw/zinc/38/30/44/527383044.db2.gz KHSHOXFMVPRQGP-ONCXSQPRSA-N -1 3 460.533 2.963 40 0 biogenic,in-vitro JFABHM Cc1ccc(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc(C)cc4)CC2)[n-]c3=O)cc1 ZINC000006161772 554513944 /nfs/dbraw/zinc/51/39/44/554513944.db2.gz GGYRJRGVNDSQTJ-UHFFFAOYSA-N -1 3 478.578 2.748 40 0 JFABHM COc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc([N-]S(=O)(=O)c4cccs4)c23)cc1 ZINC000008263698 554564538 /nfs/dbraw/zinc/56/45/38/554564538.db2.gz YMZFTBFVHRISQZ-DOTOQJQBSA-N -1 3 485.587 2.979 40 0 biogenic,in-vitro JFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(=O)NCc1ccncc1 ZINC000020009495 555584898 /nfs/dbraw/zinc/58/48/98/555584898.db2.gz HALTYMVAZWGPRH-IBGZPJMESA-N -1 3 459.955 2.950 40 0 JFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1 ZINC000020009472 555584937 /nfs/dbraw/zinc/58/49/37/555584937.db2.gz QRODNXQGARSZON-ZWKOTPCHSA-N -1 3 452.960 2.533 40 0 JFABHM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c([O-])c(OC)c3)C2=O)o1 ZINC000109614915 569860574 /nfs/dbraw/zinc/86/05/74/569860574.db2.gz GTOWXCHQPHKHPV-SDQBBNPISA-N -1 3 451.229 2.636 40 0 JFABHM NC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1 ZINC000222715793 569889411 /nfs/dbraw/zinc/88/94/11/569889411.db2.gz CBUPJJSNOXJHKV-UHFFFAOYSA-N -1 3 457.483 2.672 40 0 JFABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1)NCCN1CCOCC1 ZINC000408593668 569965058 /nfs/dbraw/zinc/96/50/58/569965058.db2.gz NSNTUFUKKNAFNZ-UHFFFAOYSA-N -1 3 488.393 2.621 40 0 JFABHM COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000408596343 569966690 /nfs/dbraw/zinc/96/66/90/569966690.db2.gz UJPHZKUUNGNSPW-CYBMUJFWSA-N -1 3 457.346 2.780 40 0 JFABHM Cc1nccn1-c1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 ZINC000225112927 569975702 /nfs/dbraw/zinc/97/57/02/569975702.db2.gz FZYJTHFGOPFMHI-UHFFFAOYSA-N -1 3 454.537 2.763 40 0 JFABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(C)CC3)c(Cl)c2)cc1 ZINC000408636869 569987023 /nfs/dbraw/zinc/98/70/23/569987023.db2.gz VFXLRZLESOTWEH-UHFFFAOYSA-N -1 3 467.975 2.692 40 0 JFABHM C[C@H](NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)c1ccccc1 ZINC000408651803 569994498 /nfs/dbraw/zinc/99/44/98/569994498.db2.gz FEJGEWMCBSJAFI-DZGCQCFKSA-N -1 3 478.332 2.907 40 0 JFABHM Cc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000408652611 569994997 /nfs/dbraw/zinc/99/49/97/569994997.db2.gz GFHFYQQRZZWOIN-CYBMUJFWSA-N -1 3 464.305 2.977 40 0 JFABHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1ccccc1Cl ZINC000408657231 569998067 /nfs/dbraw/zinc/99/80/67/569998067.db2.gz OLXDDDBBBZHXQJ-LBPRGKRZSA-N -1 3 450.278 2.669 40 0 JFABHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1ccc(Br)cc1 ZINC000408672420 570008236 /nfs/dbraw/zinc/00/82/36/570008236.db2.gz WNNLCMRHEUWVSS-GFCCVEGCSA-N -1 3 494.729 2.778 40 0 JFABHM CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2C)CC1 ZINC000408674761 570009421 /nfs/dbraw/zinc/00/94/21/570009421.db2.gz CGIJWKFCVSEDOT-UHFFFAOYSA-N -1 3 460.552 2.976 40 0 JFABHM COc1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c(OC)c1OC ZINC000225716710 570017108 /nfs/dbraw/zinc/01/71/08/570017108.db2.gz PYONAXRGMQEYLT-UHFFFAOYSA-N -1 3 478.552 2.603 40 0 JFABHM 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CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)c(C)c1 ZINC000226054408 570034705 /nfs/dbraw/zinc/03/47/05/570034705.db2.gz HEHRUJIYUYRUID-UHFFFAOYSA-N -1 3 470.551 2.760 40 0 JFABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3)c2)n1 ZINC000226085933 570036833 /nfs/dbraw/zinc/03/68/33/570036833.db2.gz FXOBXLSXSALGLK-UHFFFAOYSA-N -1 3 468.535 2.547 40 0 JFABHM Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc([O-])c(I)c3)C2=O)cc1 ZINC000408965600 570087334 /nfs/dbraw/zinc/08/73/34/570087334.db2.gz WGLAUKTWHPKMKQ-DHDCSXOGSA-N -1 3 477.258 2.837 40 0 JFABHM CN1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000408561661 570201309 /nfs/dbraw/zinc/20/13/09/570201309.db2.gz USXKKPZOIQMXTA-UHFFFAOYSA-N -1 3 457.474 2.659 40 0 JFABHM C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2cccc(Br)c2)cc1)C(=O)N1CCOCC1 ZINC000408593158 570209711 /nfs/dbraw/zinc/20/97/11/570209711.db2.gz LSPFNTCVBLIWBB-CQSZACIVSA-N -1 3 469.357 2.876 40 0 JFABHM 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CC[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1)c1ccc(S(C)(=O)=O)cc1 ZINC000224332566 569940933 /nfs/dbraw/zinc/94/09/33/569940933.db2.gz FFYYNBPLRAJHMS-QGZVFWFLSA-N -1 3 494.620 2.932 40 0 JFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000224422990 569944137 /nfs/dbraw/zinc/94/41/37/569944137.db2.gz JQUGESNPBUKXJX-UHFFFAOYSA-N -1 3 489.015 2.881 40 0 JFABHM COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000408596345 569966727 /nfs/dbraw/zinc/96/67/27/569966727.db2.gz UJPHZKUUNGNSPW-ZDUSSCGKSA-N -1 3 457.346 2.780 40 0 JFABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)c(Cl)c2)cc1 ZINC000408635895 569986238 /nfs/dbraw/zinc/98/62/38/569986238.db2.gz JDHVPPNSTIYOLJ-INIZCTEOSA-N -1 3 454.932 2.823 40 0 JFABHM CN1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2Cl)CC1 ZINC000408636307 569986580 /nfs/dbraw/zinc/98/65/80/569986580.db2.gz NWRSYPRXNMPGLN-UHFFFAOYSA-N -1 3 458.367 2.947 40 0 JFABHM Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)c1 ZINC000408650986 569994051 /nfs/dbraw/zinc/99/40/51/569994051.db2.gz CPJPNYYNOOFYRO-CYBMUJFWSA-N -1 3 464.305 2.977 40 0 JFABHM Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1 ZINC000408651344 569994228 /nfs/dbraw/zinc/99/42/28/569994228.db2.gz DFLJIGDCRWPNHU-CYBMUJFWSA-N -1 3 464.305 2.977 40 0 JFABHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccccc1 ZINC000408653086 569995305 /nfs/dbraw/zinc/99/53/05/569995305.db2.gz HUWOPBBUHRBKMD-LBPRGKRZSA-N -1 3 450.278 2.669 40 0 JFABHM COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)c1 ZINC000408655698 569997151 /nfs/dbraw/zinc/99/71/51/569997151.db2.gz LTRQULSFAFYXOL-GFCCVEGCSA-N -1 3 480.304 2.677 40 0 JFABHM Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)cc1 ZINC000408664446 570003235 /nfs/dbraw/zinc/00/32/35/570003235.db2.gz ZRAGBHLFDVDQSY-CYBMUJFWSA-N -1 3 464.305 2.977 40 0 JFABHM CCOC(=O)COc1ccc(NC(=O)C(C)(C)[N-]S(=O)(=O)Cc2ccccc2F)cc1 ZINC000225922506 570027822 /nfs/dbraw/zinc/02/78/22/570027822.db2.gz CATJOQALNLUXBB-UHFFFAOYSA-N -1 3 452.504 2.604 40 0 JFABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NC4CC4)cc3C)c2)n1 ZINC000226053948 570034668 /nfs/dbraw/zinc/03/46/68/570034668.db2.gz RZHYDRWMNGVVRF-UHFFFAOYSA-N -1 3 468.535 2.512 40 0 JFABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)cc3)c2)n1 ZINC000226065086 570035363 /nfs/dbraw/zinc/03/53/63/570035363.db2.gz HDBHGLBGKBOELT-UHFFFAOYSA-N -1 3 491.367 2.767 40 0 JFABHM CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CC[N-]S(=O)(=O)c4cn(C(F)F)nc4C)OCC[C@@]31C2 ZINC000257333651 570148735 /nfs/dbraw/zinc/14/87/35/570148735.db2.gz YCLXPBDDFDQYIA-YEXGDUPYSA-N -1 3 474.574 2.601 40 0 JFABHM COC(=O)c1cccc(N2C(=O)[C@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])c1 ZINC000409300284 570196563 /nfs/dbraw/zinc/19/65/63/570196563.db2.gz VRFJLCCHHJDKMG-OYRHEFFESA-N -1 3 473.437 2.798 40 0 JFABHM COC(=O)c1cccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])c1 ZINC000409300284 570196565 /nfs/dbraw/zinc/19/65/65/570196565.db2.gz VRFJLCCHHJDKMG-OYRHEFFESA-N -1 3 473.437 2.798 40 0 JFABHM CC1=C[C@@H](C[N-]S(=O)(=O)c2cccs2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 ZINC000030879954 291482795 /nfs/dbraw/zinc/48/27/95/291482795.db2.gz PDRKGFRINQUTBS-ACRUOGEOSA-N -1 3 483.700 2.720 40 0 biogenic,in-vitro JFABHM COc1cccc(CC(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[n-]3)C2)c1 ZINC000001334152 194093128 /nfs/dbraw/zinc/09/31/28/194093128.db2.gz VCUHLQLFCKJNAY-FQEVSTJZSA-N -1 3 472.549 2.829 40 0 JFABHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3[O-])c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000003667269 194357172 /nfs/dbraw/zinc/35/71/72/194357172.db2.gz CKWSLPZSVZOLTK-BYHQVZLYSA-N -1 3 498.944 2.886 40 0 JFABHM CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2Cl)cc1 ZINC000022529947 520802993 /nfs/dbraw/zinc/80/29/93/520802993.db2.gz MDVMHKPJKGOLEC-UHFFFAOYSA-N -1 3 459.977 2.994 40 0 JFABHM CCS(=O)(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(C(C)(C)C)cc3)c(=O)[n-]2)C1 ZINC000006161890 521663475 /nfs/dbraw/zinc/66/34/75/521663475.db2.gz FWRBFYMTZZFDPG-MRXNPFEDSA-N -1 3 458.588 2.802 40 0 JFABHM Cc1ccc(Cn2nnc3c2nc([C@@H]2CCCN(S(=O)(=O)Cc4ccccc4)C2)[n-]c3=O)cc1 ZINC000006161865 524777217 /nfs/dbraw/zinc/77/72/17/524777217.db2.gz RXAHGMXKTMLQJJ-HXUWFJFHSA-N -1 3 478.578 2.581 40 0 JFABHM O=c1[n-]c([C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)nc2c1nnn2Cc1ccc(F)cc1 ZINC000006173179 527195783 /nfs/dbraw/zinc/19/57/83/527195783.db2.gz DFZUMOGVTBKONU-SFHVURJKSA-N -1 3 482.541 2.824 40 0 JFABHM O=C(COc1ccccc1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)ccc([N-]S(=O)(=O)c3cccs3)c12 ZINC000008263747 554564556 /nfs/dbraw/zinc/56/45/56/554564556.db2.gz BOGMLAQPNHELTD-DLBZAZTESA-N -1 3 485.587 2.735 40 0 biogenic,in-vitro JFABHM O=C(CN1C(=O)S/C(=C/c2ccc([O-])c(I)c2)C1=O)N1CCCC1 ZINC000009233932 555007094 /nfs/dbraw/zinc/00/70/94/555007094.db2.gz JDTLUFUPZNOXGF-MDWZMJQESA-N -1 3 458.277 2.656 40 0 JFABHM COC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc([N-]S(C)(=O)=O)cc3)o2)c1 ZINC000013496160 555411194 /nfs/dbraw/zinc/41/11/94/555411194.db2.gz SLAIQJPNCQQPFA-UHFFFAOYSA-N -1 3 462.509 2.626 40 0 JFABHM CCS(=O)(=O)[N-]c1ccc(-c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)o2)cc1 ZINC000013496141 555411231 /nfs/dbraw/zinc/41/12/31/555411231.db2.gz LGOIAQYCLVDANZ-UHFFFAOYSA-N -1 3 476.536 2.635 40 0 JFABHM CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(C)(=O)=O)c(Cl)c2)cc1 ZINC000019931470 555548769 /nfs/dbraw/zinc/54/87/69/555548769.db2.gz KNDPBHBKJLUDKZ-UHFFFAOYSA-N -1 3 459.977 2.994 40 0 JFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000020009826 555585480 /nfs/dbraw/zinc/58/54/80/555585480.db2.gz HWXLENCSQFSYIK-LJQANCHMSA-N -1 3 487.965 2.976 40 0 JFABHM CCCc1nc(C)c2c(=O)[n-]c(-c3cc(S(=O)(=O)N4CCCCC4)ccc3OCC)nn12 ZINC000021981421 555859199 /nfs/dbraw/zinc/85/91/99/555859199.db2.gz QAYHPAMSDMZXJB-UHFFFAOYSA-N -1 3 459.572 2.919 40 0 in-vitro JFABHM CCS(=O)(=O)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)CC1 ZINC000013083209 556279571 /nfs/dbraw/zinc/27/95/71/556279571.db2.gz GOLFUPCFNOIPGL-UHFFFAOYSA-N -1 3 471.370 2.811 40 0 JFABHM CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2C)CC1 ZINC000033620602 569628983 /nfs/dbraw/zinc/62/89/83/569628983.db2.gz AONQZQGZUSXJDX-UHFFFAOYSA-N -1 3 475.567 2.784 40 0 JFABHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c1 ZINC000035169481 569677251 /nfs/dbraw/zinc/67/72/51/569677251.db2.gz LNFBGFAAPNQPBF-UHFFFAOYSA-N -1 3 489.575 2.769 40 0 JFABHM C[C@H]1CCCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC(=O)N3)C1 ZINC000040388821 569824700 /nfs/dbraw/zinc/82/47/00/569824700.db2.gz IHEWOQODZMQRBP-FZMZJTMJSA-N -1 3 465.432 2.969 40 0 JFABHM CCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(F)cc4)[n-]c(=O)c32)cc1 ZINC000040399655 569826846 /nfs/dbraw/zinc/82/68/46/569826846.db2.gz CZABJDVOPQDMJF-MRXNPFEDSA-N -1 3 465.441 2.894 40 0 JFABHM 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CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)c1 ZINC000222678798 569888323 /nfs/dbraw/zinc/88/83/23/569888323.db2.gz LBZDPEPIKMXRAH-UHFFFAOYSA-N -1 3 489.575 2.721 40 0 JFABHM CC(C)Sc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)s1 ZINC000223868990 569925699 /nfs/dbraw/zinc/92/56/99/569925699.db2.gz SANOVFIEIPUUSQ-UHFFFAOYSA-N -1 3 476.049 2.880 40 0 JFABHM COc1ccc(S(=O)(=O)[N-]c2ccc(Cc3ccncc3)cc2)cc1C(=O)N1CCOCC1 ZINC000224035252 569931337 /nfs/dbraw/zinc/93/13/37/569931337.db2.gz FCALYJYBLJMAQJ-UHFFFAOYSA-N -1 3 467.547 2.954 40 0 JFABHM CC[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1)c1ccc(S(C)(=O)=O)cc1 ZINC000224332615 569940972 /nfs/dbraw/zinc/94/09/72/569940972.db2.gz FFYYNBPLRAJHMS-KRWDZBQOSA-N -1 3 494.620 2.932 40 0 JFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000408618338 569976655 /nfs/dbraw/zinc/97/66/55/569976655.db2.gz FMSCCBGBCWHOPC-CQSZACIVSA-N -1 3 455.939 2.503 40 0 JFABHM Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1 ZINC000408650881 569993925 /nfs/dbraw/zinc/99/39/25/569993925.db2.gz CFQAOVJOUPFGFR-ZDUSSCGKSA-N -1 3 464.305 2.977 40 0 JFABHM CC(=O)c1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)c1 ZINC000408650783 569993930 /nfs/dbraw/zinc/99/39/30/569993930.db2.gz BYIJGTDJHFQYQW-AWEZNQCLSA-N -1 3 492.315 2.871 40 0 JFABHM COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C)ccc1[N-]S(C)(=O)=O ZINC000225432365 569996562 /nfs/dbraw/zinc/99/65/62/569996562.db2.gz MEANDRFYLAGZCQ-WOJBJXKFSA-N -1 3 457.581 2.977 40 0 JFABHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1ccc(Cl)cc1 ZINC000408658773 569999171 /nfs/dbraw/zinc/99/91/71/569999171.db2.gz RGILHYHJVNFPDT-LBPRGKRZSA-N -1 3 450.278 2.669 40 0 JFABHM COc1cc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc(OC)c1OC ZINC000225507725 570000879 /nfs/dbraw/zinc/00/08/79/570000879.db2.gz CEKVDHGMLNSMRZ-UHFFFAOYSA-N -1 3 498.970 2.948 40 0 JFABHM COc1ccc([N-]S(=O)(=O)c2cc(C(C)C)c(OC)cc2C)cc1S(=O)(=O)N1CCOCC1 ZINC000225565908 570006162 /nfs/dbraw/zinc/00/61/62/570006162.db2.gz HJZZQGPNTHPKBA-UHFFFAOYSA-N -1 3 498.623 2.957 40 0 JFABHM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1OCC(=O)N1CCC(C(N)=O)CC1 ZINC000408675109 570009966 /nfs/dbraw/zinc/00/99/66/570009966.db2.gz GMGJSQQROSUXAS-UHFFFAOYSA-N -1 3 465.959 2.552 40 0 JFABHM COc1ccc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)cc1S(=O)(=O)NC(C)C ZINC000226045737 570034041 /nfs/dbraw/zinc/03/40/41/570034041.db2.gz JODQUSVFZXWBFM-UHFFFAOYSA-N -1 3 456.524 2.693 40 0 JFABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3C)c2)n1 ZINC000226053487 570034582 /nfs/dbraw/zinc/03/45/82/570034582.db2.gz LBNLRKOPWSRQTN-UHFFFAOYSA-N -1 3 482.562 2.856 40 0 JFABHM CC(=O)N(C)[C@H]1CC2(CCN(Cc3ccc(C(C)(C)C)cc3OCC(=O)[O-])CC2)OC[C@]1(C)O ZINC000257237837 570119524 /nfs/dbraw/zinc/11/95/24/570119524.db2.gz HIKISJVWUYSAKQ-DHLKQENFSA-N -1 3 476.614 2.800 40 0 JFABHM CN(CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)CCC(=O)[O-] ZINC000257334264 570148822 /nfs/dbraw/zinc/14/88/22/570148822.db2.gz YFEUJOYFGSOMEX-YKBLPDKLSA-N -1 3 460.958 2.745 40 0 JFABHM CCN1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)CC1 ZINC000408561848 570201362 /nfs/dbraw/zinc/20/13/62/570201362.db2.gz VZYLBWVJOPGHLL-UHFFFAOYSA-N -1 3 482.400 2.793 40 0 JFABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1Cl ZINC000408562029 570201513 /nfs/dbraw/zinc/20/15/13/570201513.db2.gz XCMJGYHFSANWOU-MRXNPFEDSA-N -1 3 454.932 2.823 40 0 JFABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1Cl ZINC000408562028 570201547 /nfs/dbraw/zinc/20/15/47/570201547.db2.gz XCMJGYHFSANWOU-INIZCTEOSA-N -1 3 454.932 2.823 40 0 JFABHM CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1 ZINC000408592973 570209610 /nfs/dbraw/zinc/20/96/10/570209610.db2.gz LGGLJZCPRDFTJZ-NSHDSACASA-N -1 3 460.293 2.605 40 0 JFABHM O=C(c1cccc(F)c1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)CC1 ZINC000001324812 194085704 /nfs/dbraw/zinc/08/57/04/194085704.db2.gz DEAMMQRCBZOXBJ-UHFFFAOYSA-N -1 3 450.449 2.861 40 0 JFABHM COc1cccc(CC(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[n-]3)C2)c1 ZINC000001334154 194092938 /nfs/dbraw/zinc/09/29/38/194092938.db2.gz VCUHLQLFCKJNAY-HXUWFJFHSA-N -1 3 472.549 2.829 40 0 JFABHM COc1cccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)C2)c1 ZINC000001334635 194093314 /nfs/dbraw/zinc/09/33/14/194093314.db2.gz BCALAEGVJUCKRD-QGZVFWFLSA-N -1 3 462.485 2.730 40 0 JFABHM COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H]([N-]S(=O)(=O)c4cccs4)[C@H]2C(=O)N3)cc1 ZINC000003839486 194362698 /nfs/dbraw/zinc/36/26/98/194362698.db2.gz LGYUXGUSUVRMMB-FPOVZHCZSA-N -1 3 483.571 2.937 40 0 biogenic,in-vitro JFABHM COc1ccccc1OCCCN1c2ccc(C)cc2[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O ZINC000009925760 195023816 /nfs/dbraw/zinc/02/38/16/195023816.db2.gz KDRWUIBJVXLFMA-XMMPIXPASA-N -1 3 482.562 2.975 40 0 JFABHM CC1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC(=O)N3)CC1 ZINC000022610158 521045150 /nfs/dbraw/zinc/04/51/50/521045150.db2.gz OLSCUSWFOOTFJZ-AWEZNQCLSA-N -1 3 465.432 2.969 40 0 JFABHM O=c1[n-]c([C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)nc2c1nnn2Cc1ccc(F)cc1 ZINC000006173175 527196385 /nfs/dbraw/zinc/19/63/85/527196385.db2.gz DFZUMOGVTBKONU-GOSISDBHSA-N -1 3 482.541 2.824 40 0 JFABHM O=c1[n-]c([C@@H]2CCCN(S(=O)(=O)c3ccccc3F)C2)nc2c1nnn2Cc1ccccc1 ZINC000006161939 527289590 /nfs/dbraw/zinc/28/95/90/527289590.db2.gz ZOEIGZHGCYJNRR-MRXNPFEDSA-N -1 3 468.514 2.683 40 0 JFABHM Cc1nn(-c2nc(C)cc(C)n2)cc1[C@@H]1NC(=O)N[C@@](O)(C(F)(F)F)C1=C([O-])c1ccccc1 ZINC000033637548 527569187 /nfs/dbraw/zinc/56/91/87/527569187.db2.gz ZNXVANKPHMKNAI-WWMYMODYSA-N -1 3 474.443 2.691 40 0 JFABHM COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3[O-])c(=O)n2[C@H]1c1ccccc1 ZINC000002697332 554292807 /nfs/dbraw/zinc/29/28/07/554292807.db2.gz RNSUXRWYOUKWHF-XGHXRCDJSA-N -1 3 485.359 2.876 40 0 JFABHM COc1cc(NC(=O)CSc2nnc(-c3ccc([N-]S(C)(=O)=O)cc3)o2)cc(OC)c1 ZINC000013496166 555411246 /nfs/dbraw/zinc/41/12/46/555411246.db2.gz HCRZYGRFSFUNSR-UHFFFAOYSA-N -1 3 464.525 2.856 40 0 JFABHM Nc1nnc(SCc2cc(=O)[n-]c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)s1 ZINC000013611734 555534353 /nfs/dbraw/zinc/53/43/53/555534353.db2.gz VICOIIWLSCPCOI-UHFFFAOYSA-N -1 3 469.518 2.841 40 0 JFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000020009823 555585474 /nfs/dbraw/zinc/58/54/74/555585474.db2.gz HWXLENCSQFSYIK-IBGZPJMESA-N -1 3 487.965 2.976 40 0 JFABHM O=c1[n-]c([C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)nc2c1nnn2Cc1ccccc1 ZINC000013997834 555668343 /nfs/dbraw/zinc/66/83/43/555668343.db2.gz KIIPUHAXEIHPBM-OAHLLOKOSA-N -1 3 456.553 2.605 40 0 JFABHM CN1CCN(C(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000022246409 555896366 /nfs/dbraw/zinc/89/63/66/555896366.db2.gz HSDHEJMVWGOEKP-SFHVURJKSA-N -1 3 456.395 2.657 40 0 JFABHM O=c1nc(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)[n-]c2scc(-c3ccc(Cl)cc3)c21 ZINC000023479521 556074724 /nfs/dbraw/zinc/07/47/24/556074724.db2.gz 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469.357 2.924 40 0 JFABHM CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1 ZINC000408592972 570209642 /nfs/dbraw/zinc/20/96/42/570209642.db2.gz LGGLJZCPRDFTJZ-LLVKDONJSA-N -1 3 460.293 2.605 40 0 JFABHM COc1ccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[n-]3)C2)cc1OC ZINC000001334268 194092979 /nfs/dbraw/zinc/09/29/79/194092979.db2.gz JAMYAZWQKBCAQD-IBGZPJMESA-N -1 3 488.548 2.908 40 0 JFABHM COc1ccccc1C(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[n-]2)C1 ZINC000001334259 194093075 /nfs/dbraw/zinc/09/30/75/194093075.db2.gz JLRMGUWAMCMTHE-GOSISDBHSA-N -1 3 458.522 2.900 40 0 JFABHM COc1ccccc1C(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[n-]2)C1 ZINC000001334256 194093147 /nfs/dbraw/zinc/09/31/47/194093147.db2.gz JLRMGUWAMCMTHE-SFHVURJKSA-N -1 3 458.522 2.900 40 0 JFABHM O=C(Cc1cccs1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c([N-]S(=O)(=O)c3cccs3)ccc12 ZINC000003841403 194363597 /nfs/dbraw/zinc/36/35/97/194363597.db2.gz CDXWGUPCGBGTAN-LSDHHAIUSA-N -1 3 475.617 2.961 40 0 biogenic,in-vitro 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CCOCCCNC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000020009853 555585492 /nfs/dbraw/zinc/58/54/92/555585492.db2.gz JIWBAPURXNGVIJ-GOSISDBHSA-N -1 3 454.976 2.781 40 0 JFABHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 ZINC000020047134 555617636 /nfs/dbraw/zinc/61/76/36/555617636.db2.gz PXBXMRXCDWJPAN-SFHVURJKSA-N -1 3 494.639 2.561 40 0 JFABHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 ZINC000020047131 555617685 /nfs/dbraw/zinc/61/76/85/555617685.db2.gz PXBXMRXCDWJPAN-GOSISDBHSA-N -1 3 494.639 2.561 40 0 JFABHM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2C)c1C ZINC000022934842 555987412 /nfs/dbraw/zinc/98/74/12/555987412.db2.gz IOXRAEAEQJQWMK-UHFFFAOYSA-N -1 3 458.628 2.780 40 0 JFABHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(Cl)c1 ZINC000030855973 556379848 /nfs/dbraw/zinc/37/98/48/556379848.db2.gz VCUNENDFESWDBR-UHFFFAOYSA-N -1 3 457.961 2.748 40 0 JFABHM 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O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccc(F)cc1 ZINC000139087375 569867061 /nfs/dbraw/zinc/86/70/61/569867061.db2.gz SXIFCVYMJCRKPH-LLVKDONJSA-N -1 3 468.268 2.808 40 0 JFABHM CCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC[C@@H]4CC)[n-]c(=O)c32)cc1 ZINC000139108845 569867135 /nfs/dbraw/zinc/86/71/35/569867135.db2.gz VGKIJSAOHFWQPI-DLBZAZTESA-N -1 3 467.526 2.780 40 0 JFABHM COc1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c(OC)c1OC ZINC000222539877 569885346 /nfs/dbraw/zinc/88/53/46/569885346.db2.gz DDXVVKIDUPRMTM-UHFFFAOYSA-N -1 3 478.552 2.603 40 0 JFABHM Cc1nc(SCCNC(=O)COc2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)cc2)n[nH]1 ZINC000222694081 569888807 /nfs/dbraw/zinc/88/88/07/569888807.db2.gz USAKHBSUJOGSRH-UHFFFAOYSA-N -1 3 475.596 2.818 40 0 JFABHM Cc1nc(SCCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2C)n[nH]1 ZINC000222797170 569891305 /nfs/dbraw/zinc/89/13/05/569891305.db2.gz XAXIINKJTSZZDK-UHFFFAOYSA-N -1 3 461.569 2.510 40 0 JFABHM Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1OCC(=O)Nc1ccc(CC(N)=O)cc1 ZINC000222798282 569891339 /nfs/dbraw/zinc/89/13/39/569891339.db2.gz UUIMJPOGUJVHDU-UHFFFAOYSA-N -1 3 453.520 2.841 40 0 JFABHM O=S(=O)(Cc1c(F)cccc1Cl)[N-]CCOc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000224310923 569940060 /nfs/dbraw/zinc/94/00/60/569940060.db2.gz LGZMTJVBEXOJKA-UHFFFAOYSA-N -1 3 476.979 2.762 40 0 JFABHM COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1cccc(CN2CCOCC2)c1 ZINC000224755217 569956113 /nfs/dbraw/zinc/95/61/13/569956113.db2.gz FORXODLEFAFLSM-UHFFFAOYSA-N -1 3 455.374 2.768 40 0 JFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCN3CCOCC3)c(Cl)c2)cc1 ZINC000408597076 569967195 /nfs/dbraw/zinc/96/71/95/569967195.db2.gz WELQLOIZSGGZHI-UHFFFAOYSA-N -1 3 482.002 2.667 40 0 JFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000408621580 569978378 /nfs/dbraw/zinc/97/83/78/569978378.db2.gz LOSYOFNZELLLKL-YOCVDRLZSA-N -1 3 478.014 2.873 40 0 JFABHM C[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)c1ccccc1 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/nfs/dbraw/zinc/03/67/20/570036720.db2.gz OJMZUJQCIJYOGL-UHFFFAOYSA-N -1 3 482.562 2.984 40 0 JFABHM CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)cc1 ZINC000226086178 570036742 /nfs/dbraw/zinc/03/67/42/570036742.db2.gz UMVGJMSHKXNUDF-UHFFFAOYSA-N -1 3 470.551 2.841 40 0 JFABHM COCCCNC(=O)Cn1cc(C=C2SC(=O)[N-]C2=O)c2cc(Br)ccc21 ZINC000409129820 570139655 /nfs/dbraw/zinc/13/96/55/570139655.db2.gz HGMWFBCJEHNPEJ-CHHVJCJISA-N -1 3 452.330 2.880 40 0 JFABHM CCN1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2Cl)CC1 ZINC000408593115 570209660 /nfs/dbraw/zinc/20/96/60/570209660.db2.gz MNDDZHNUWRLXGV-UHFFFAOYSA-N -1 3 451.976 2.992 40 0 JFABHM C[C@H](Oc1ccc(S(=O)(=O)[N-]c2cccc(Br)c2)cc1)C(=O)N1CCOCC1 ZINC000408593156 570209698 /nfs/dbraw/zinc/20/96/98/570209698.db2.gz LSPFNTCVBLIWBB-AWEZNQCLSA-N -1 3 469.357 2.876 40 0 JFABHM COc1cccc(OC)c1C(=O)N1CCC(c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[n-]2)CC1 ZINC000001324641 194085871 /nfs/dbraw/zinc/08/58/71/194085871.db2.gz GCINYADOSFFFBE-UHFFFAOYSA-N -1 3 488.548 2.908 40 0 JFABHM COc1ccccc1CC(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[n-]2)C1 ZINC000001334157 194092869 /nfs/dbraw/zinc/09/28/69/194092869.db2.gz QSJAFALNBVZFEG-FQEVSTJZSA-N -1 3 472.549 2.829 40 0 JFABHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3[O-])c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000001446367 194122470 /nfs/dbraw/zinc/12/24/70/194122470.db2.gz CKWSLPZSVZOLTK-LYFUXTGPSA-N -1 3 498.944 2.886 40 0 JFABHM O=C(c1ccccc1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c([N-]S(=O)(=O)c3cccs3)ccc12 ZINC000003841444 194363539 /nfs/dbraw/zinc/36/35/39/194363539.db2.gz ITJPATOQGRVAEO-DOTOQJQBSA-N -1 3 455.561 2.970 40 0 biogenic,in-vitro JFABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4cccc(F)c4)CC2)[n-]c3=O)c1 ZINC000006161757 524113242 /nfs/dbraw/zinc/11/32/42/524113242.db2.gz VKCKPSGVDQVHGA-UHFFFAOYSA-N -1 3 496.568 2.887 40 0 JFABHM COc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4)c(=O)[n-]3)CC2)cc1 ZINC000006161833 525021807 /nfs/dbraw/zinc/02/18/07/525021807.db2.gz LOPYYGQIMFUJBM-UHFFFAOYSA-N -1 3 480.550 2.552 40 0 JFABHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1Cl ZINC000020454993 525218809 /nfs/dbraw/zinc/21/88/09/525218809.db2.gz FVLWZMZYFIOCEM-AWEZNQCLSA-N -1 3 451.932 2.873 40 0 JFABHM O=C([O-])C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@@H]1CCN1CCN(c2ccccn2)CC1 ZINC000020463426 527630289 /nfs/dbraw/zinc/63/02/89/527630289.db2.gz CHQOWNWLUAIDMU-ICSRJNTNSA-N -1 3 471.989 2.895 40 0 biogenic,in-vitro JFABHM O=C1Nc2ccc(-c3cccs3)cc2C(=O)N2CC[C@H]([N-]S(=O)(=O)c3cccs3)[C@@H]12 ZINC000008296729 554565044 /nfs/dbraw/zinc/56/50/44/554565044.db2.gz TUSMSCOWCMPILV-YJBOKZPZSA-N -1 3 459.574 2.990 40 0 biogenic,in-vitro JFABHM COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc(OC)c1OC ZINC000009444368 555217348 /nfs/dbraw/zinc/21/73/48/555217348.db2.gz YCKJNMILXDCOQM-QINHECLXSA-N -1 3 454.401 2.816 40 0 JFABHM CCOC(=O)CC(=O)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)CC1 ZINC000013565526 555501981 /nfs/dbraw/zinc/50/19/81/555501981.db2.gz IGCJDLOXMSQGFD-UHFFFAOYSA-N -1 3 493.351 2.529 40 0 JFABHM Cc1ccc(Cn2nnc3c2nc([C@H]2CCCN(S(=O)(=O)c4cccs4)C2)[n-]c3=O)cc1 ZINC000013997831 555668027 /nfs/dbraw/zinc/66/80/27/555668027.db2.gz FWGWZVFLNHTPGR-INIZCTEOSA-N -1 3 470.580 2.501 40 0 JFABHM CCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1c1cc(I)c([O-])c(OC)c1 ZINC000015016995 555858423 /nfs/dbraw/zinc/85/84/23/555858423.db2.gz ZONGGHWAAWPKHO-AWEZNQCLSA-N -1 3 460.268 2.929 40 0 JFABHM Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4)c(=O)[n-]3)CC2)cc1 ZINC000015987567 556101724 /nfs/dbraw/zinc/10/17/24/556101724.db2.gz XANKRDQXZRJKJN-UHFFFAOYSA-N -1 3 464.551 2.852 40 0 JFABHM O=c1[n-]c([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1ccc(F)cc1 ZINC000013116830 556324650 /nfs/dbraw/zinc/32/46/50/556324650.db2.gz PIXQTRVQSZWOPZ-MRXNPFEDSA-N -1 3 468.514 2.683 40 0 JFABHM CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@@H]4C)[n-]c(=O)c32)cc1 ZINC000038828424 569808218 /nfs/dbraw/zinc/80/82/18/569808218.db2.gz RKQHXCRYWBNWQF-DCGLDWPTSA-N -1 3 452.515 2.560 40 0 JFABHM C[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC(=O)N3)C1 ZINC000040388819 569824688 /nfs/dbraw/zinc/82/46/88/569824688.db2.gz IHEWOQODZMQRBP-RISCZKNCSA-N -1 3 465.432 2.969 40 0 JFABHM C[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2cccc(OC(F)(F)F)c2)CC(=O)N3)C1 ZINC000040388843 569824762 /nfs/dbraw/zinc/82/47/62/569824762.db2.gz HLKKPCNYGUNTCQ-RISCZKNCSA-N -1 3 465.432 2.969 40 0 JFABHM CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(F)cc4)[n-]c(=O)c32)cc1 ZINC000040399649 569826766 /nfs/dbraw/zinc/82/67/66/569826766.db2.gz FUCIFRXDJVDKBM-INIZCTEOSA-N -1 3 450.430 2.676 40 0 JFABHM CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(F)cc4)[n-]c(=O)c32)cc1 ZINC000040399647 569826794 /nfs/dbraw/zinc/82/67/94/569826794.db2.gz FUCIFRXDJVDKBM-MRXNPFEDSA-N -1 3 450.430 2.676 40 0 JFABHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N2 ZINC000040400033 569827129 /nfs/dbraw/zinc/82/71/29/569827129.db2.gz HSRDHZPSNHWQRH-OAHLLOKOSA-N -1 3 462.466 2.545 40 0 JFABHM COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1 ZINC000139009528 569866812 /nfs/dbraw/zinc/86/68/12/569866812.db2.gz WKTIWFNYQIAQHB-LBPRGKRZSA-N -1 3 480.304 2.677 40 0 JFABHM CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c([O-])c(OC)c2)C1=O ZINC000205696109 569874114 /nfs/dbraw/zinc/87/41/14/569874114.db2.gz TVKNNSBUCLKGOQ-IZZDOVSWSA-N -1 3 463.249 2.605 40 0 JFABHM Cc1nc(SCCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)n[nH]1 ZINC000222673451 569888232 /nfs/dbraw/zinc/88/82/32/569888232.db2.gz HTZUWGYMOYMZHP-UHFFFAOYSA-N -1 3 461.569 2.510 40 0 JFABHM COc1cc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc(OC)c1OC ZINC000224296612 569939607 /nfs/dbraw/zinc/93/96/07/569939607.db2.gz NEFVYEOWKKPXBI-UHFFFAOYSA-N -1 3 498.970 2.948 40 0 JFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000408618337 569976610 /nfs/dbraw/zinc/97/66/10/569976610.db2.gz FMSCCBGBCWHOPC-AWEZNQCLSA-N -1 3 455.939 2.503 40 0 JFABHM CCOc1cc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)ccc1OC ZINC000225430633 569996427 /nfs/dbraw/zinc/99/64/27/569996427.db2.gz SJZCDTLVPDRTFY-UHFFFAOYSA-N -1 3 462.553 2.985 40 0 JFABHM COc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000408664547 570003238 /nfs/dbraw/zinc/00/32/38/570003238.db2.gz ZVASCWOVQQSIPF-GFCCVEGCSA-N -1 3 480.304 2.677 40 0 JFABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCn3ccnc3)c(C)c2)cc1 ZINC000408675363 570010342 /nfs/dbraw/zinc/01/03/42/570010342.db2.gz WUSLECMYNLHBQX-UHFFFAOYSA-N -1 3 458.540 2.586 40 0 JFABHM COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)c(C)c2)cc1N1C(=O)CCC1=O ZINC000225839457 570024160 /nfs/dbraw/zinc/02/41/60/570024160.db2.gz VYMKRYYDAKRYJB-UHFFFAOYSA-N -1 3 457.508 2.585 40 0 JFABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2)n1 ZINC000226046489 570034157 /nfs/dbraw/zinc/03/41/57/570034157.db2.gz GDFLPQXMBAODDU-UHFFFAOYSA-N -1 3 470.526 2.924 40 0 JFABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1)NC[C@@H]1CCCO1 ZINC000408561662 570201220 /nfs/dbraw/zinc/20/12/20/570201220.db2.gz UTGJMQNOFJSALR-KRWDZBQOSA-N -1 3 469.357 2.924 40 0 JFABHM