smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cc(I)c([O-])c(OC)c1 ZINC000001135081 194041521 /nfs/dbraw/zinc/04/15/21/194041521.db2.gz HIOFEMSBVNNEFE-YHYXMXQVSA-N -1 3 462.265 1.578 50 0 JDAAHM CCOC(=O)N1CCC(NC(=O)C[N-]S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000003958216 194367552 /nfs/dbraw/zinc/36/75/52/194367552.db2.gz MXIHNKWMQLVURX-UHFFFAOYSA-N -1 3 454.368 1.526 50 0 JDAAHM O=C([C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21)N1CCC2(CC1)OCCO2 ZINC000004110581 194379391 /nfs/dbraw/zinc/37/93/91/194379391.db2.gz HXMPLWOBUPKYFM-GOSISDBHSA-N -1 3 488.591 1.946 50 0 JDAAHM CS(=O)(=O)c1ccccc1-c1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 ZINC000009707601 194902872 /nfs/dbraw/zinc/90/28/72/194902872.db2.gz NZUFSDZSLVCHSK-UHFFFAOYSA-N -1 3 492.535 1.413 50 0 JDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(-n3cccn3)cc2)c(=O)[n-]c1=O ZINC000012683320 195085103 /nfs/dbraw/zinc/08/51/03/195085103.db2.gz HIZBWJAGKJKEMY-UHFFFAOYSA-N -1 3 460.494 1.798 50 0 JDAAHM CSCc1nc(=O)c2c(C)c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)sc2[n-]1 ZINC000012844830 195151784 /nfs/dbraw/zinc/15/17/84/195151784.db2.gz OMOHKRJVXKDPIB-UHFFFAOYSA-N -1 3 452.583 1.776 50 0 JDAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 ZINC000012903690 195178632 /nfs/dbraw/zinc/17/86/32/195178632.db2.gz ROISDMLZAOCQRF-GFCCVEGCSA-N -1 3 482.868 1.180 50 0 JDAAHM COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)CC2)cc1Cl ZINC000020732094 195210928 /nfs/dbraw/zinc/21/09/28/195210928.db2.gz MSWZTADVBMHLDP-UHFFFAOYSA-N -1 3 456.908 1.073 50 0 JDAAHM COc1nn(C)cc1C(=O)[N-]c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1 ZINC000021011208 195266650 /nfs/dbraw/zinc/26/66/50/195266650.db2.gz HWHGQQLXRAHIIC-UHFFFAOYSA-N -1 3 462.513 1.670 50 0 JDAAHM CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)Cn3ccc(=O)[nH]c3=O)ccc2C)cc1 ZINC000016178977 521131550 /nfs/dbraw/zinc/13/15/50/521131550.db2.gz UKCYLRSSRACKPH-UHFFFAOYSA-N -1 3 458.496 1.683 50 0 JDAAHM CCCCn1c(=O)[n-]nc1S[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000021605205 521357356 /nfs/dbraw/zinc/35/73/56/521357356.db2.gz ONTXCUCAFKHATG-HNNXBMFYSA-N -1 3 453.590 1.385 50 0 JDAAHM CCN1CCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3ccc(OC)cc3)c2)CC1 ZINC000033032977 521669984 /nfs/dbraw/zinc/66/99/84/521669984.db2.gz ZUPJSISIFQUQPC-UHFFFAOYSA-N -1 3 487.626 1.683 50 0 JDAAHM CCCN1C(=O)[C@]([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)C(C(=O)OC)=C1C ZINC000012411075 521701516 /nfs/dbraw/zinc/70/15/16/521701516.db2.gz DPFDDJPNHNZWRQ-SFHVURJKSA-N -1 3 477.461 1.924 50 0 JDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)CCc2nc(-c3ccccc3)no2)c(=O)[n-]c1=O ZINC000014634659 522069470 /nfs/dbraw/zinc/06/94/70/522069470.db2.gz KLZWCVDMEFBTRY-UHFFFAOYSA-N -1 3 490.520 1.981 50 0 JDAAHM COC[C@H](C)[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc(CC(C)C)[nH]n1)C2 ZINC000012246116 522628110 /nfs/dbraw/zinc/62/81/10/522628110.db2.gz CEYSILNGBUFKQD-ZDUSSCGKSA-N -1 3 498.627 1.968 50 0 JDAAHM CC[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)C1=O ZINC000014235107 523748352 /nfs/dbraw/zinc/74/83/52/523748352.db2.gz WWKQLWBRDWESEB-JPYJTQIMSA-N -1 3 486.550 1.646 50 0 JDAAHM CN1CCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)CC1 ZINC000033033073 523881178 /nfs/dbraw/zinc/88/11/78/523881178.db2.gz AJVXZTLVRSOYLD-UHFFFAOYSA-N -1 3 478.018 1.938 50 0 JDAAHM COCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000033034084 523925062 /nfs/dbraw/zinc/92/50/62/523925062.db2.gz IXGCZAFPZNWFDS-UHFFFAOYSA-N -1 3 475.571 1.232 50 0 JDAAHM COCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000033034091 523925087 /nfs/dbraw/zinc/92/50/87/523925087.db2.gz BFOSGSUJCODFTA-UHFFFAOYSA-N -1 3 478.571 1.290 50 0 JDAAHM CNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000033033102 524070862 /nfs/dbraw/zinc/07/08/62/524070862.db2.gz OPMULDLATSJVOK-UHFFFAOYSA-N -1 3 479.990 1.368 50 0 JDAAHM Cc1cc(C(=O)[N-]OCCO)c(Nc2ccc(I)cc2F)n(C)c1=O ZINC000043152942 524116684 /nfs/dbraw/zinc/11/66/84/524116684.db2.gz RWEVIPRMPFNTLO-UHFFFAOYSA-N -1 3 461.231 1.835 50 0 investigational JDAAHM Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)NCCCN3CCCC3=O)ccc2N2CCNCC2)c1 ZINC000033033754 524807573 /nfs/dbraw/zinc/80/75/73/524807573.db2.gz WRGLIGMNBCGNFG-UHFFFAOYSA-N -1 3 499.637 1.948 50 0 JDAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(-n3nnc(C(=O)N4CCOCC4)c3N)cc2)cc1 ZINC000033435994 525079653 /nfs/dbraw/zinc/07/96/53/525079653.db2.gz ZZSQPWNRMWGNCP-UHFFFAOYSA-N -1 3 458.500 1.131 50 0 JDAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(-n3nnc(C(=O)N4CCN(C)CC4)c3N)cc2)cc1 ZINC000033435999 525080764 /nfs/dbraw/zinc/08/07/64/525080764.db2.gz LOWNXJLSJJLHMB-UHFFFAOYSA-N -1 3 471.543 1.047 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cc2)C1 ZINC000002469218 525401776 /nfs/dbraw/zinc/40/17/76/525401776.db2.gz FWZVJKLKAJTWFX-NSHDSACASA-N -1 3 471.333 1.174 50 0 JDAAHM COc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C)on2)c1 ZINC000017025650 525745800 /nfs/dbraw/zinc/74/58/00/525745800.db2.gz YASVCGIHFOXSCW-UHFFFAOYSA-N -1 3 469.483 1.271 50 0 JDAAHM O=C(NC[C@H]1CCCO1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1N1CCNCC1 ZINC000033121086 526600574 /nfs/dbraw/zinc/60/05/74/526600574.db2.gz WPHBKHBYHHBIDE-MRXNPFEDSA-N -1 3 450.586 1.867 50 0 JDAAHM O=C(CN1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)CC1)N1CCNC1=O ZINC000022805285 526777749 /nfs/dbraw/zinc/77/77/49/526777749.db2.gz UEYCVXDQFJVUQV-UHFFFAOYSA-N -1 3 458.569 1.383 50 0 JDAAHM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3F)cc2c(=O)n(CC(=O)N2CCCC2)c1=O ZINC000021711406 527104674 /nfs/dbraw/zinc/10/46/74/527104674.db2.gz IYCFQXSKCZZUTK-UHFFFAOYSA-N -1 3 494.932 1.916 50 0 JDAAHM COc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@](NC(=O)c2ccco2)(C(F)(F)F)C(=O)N3)cc1 ZINC000002192361 554087459 /nfs/dbraw/zinc/08/74/59/554087459.db2.gz AHKICMZGJAPAQM-GOSISDBHSA-N -1 3 450.329 1.267 50 0 JDAAHM CC(C)Cn1c2c(c(=O)[nH]c1=O)[C@@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2 ZINC000002394180 554181073 /nfs/dbraw/zinc/18/10/73/554181073.db2.gz JZRJCJDJIVFTNX-INIZCTEOSA-N -1 3 480.852 1.534 50 0 JDAAHM COc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@](NC(=O)C2CCCCC2)(C(F)(F)F)C(=O)N3)cc1 ZINC000002869034 554394509 /nfs/dbraw/zinc/39/45/09/554394509.db2.gz YHMHZDGHKLVBJS-HXUWFJFHSA-N -1 3 466.416 1.941 50 0 JDAAHM CCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1[O-] ZINC000006181056 554515545 /nfs/dbraw/zinc/51/55/45/554515545.db2.gz NZWFUSVSSNLSPC-UHFFFAOYSA-N -1 3 463.556 1.976 50 0 JDAAHM COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(C)cc1 ZINC000008445407 554594830 /nfs/dbraw/zinc/59/48/30/554594830.db2.gz SMCNCNPURZKJMG-OAQYLSRUSA-N -1 3 474.395 1.983 50 0 JDAAHM COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(C)cc1 ZINC000008445408 554594876 /nfs/dbraw/zinc/59/48/76/554594876.db2.gz SMCNCNPURZKJMG-NRFANRHFSA-N -1 3 474.395 1.983 50 0 JDAAHM Cn1c2ncn(CC(=O)Nc3cccc(S(=O)(=O)[N-]c4ccccc4F)c3)c2c(=O)n(C)c1=O ZINC000009165122 554950852 /nfs/dbraw/zinc/95/08/52/554950852.db2.gz SYLHLVPCPCCUGP-UHFFFAOYSA-N -1 3 486.485 1.012 50 0 JDAAHM O=S(=O)([N-]c1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc2c(c1)OCCO2 ZINC000009218397 554987384 /nfs/dbraw/zinc/98/73/84/554987384.db2.gz GUVWRTDZXPVSBA-UHFFFAOYSA-N -1 3 461.540 1.932 50 0 JDAAHM CNC(=O)NC(=O)[C@H](OC(=O)[C@H](CCSC)[N-]S(=O)(=O)c1ccccc1F)c1ccccc1 ZINC000009283237 555053805 /nfs/dbraw/zinc/05/38/05/555053805.db2.gz VUMMOAMOFGHBGZ-FUHWJXTLSA-N -1 3 497.570 1.966 50 0 JDAAHM CNC(=O)NC(=O)[C@H](OC(=O)[C@@H](CCSC)[N-]S(=O)(=O)c1ccccc1F)c1ccccc1 ZINC000009283235 555053835 /nfs/dbraw/zinc/05/38/35/555053835.db2.gz VUMMOAMOFGHBGZ-SJLPKXTDSA-N -1 3 497.570 1.966 50 0 JDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1)N1CCc2ccccc21 ZINC000009381995 555145661 /nfs/dbraw/zinc/14/56/61/555145661.db2.gz SLVKDPUGIQWYGZ-UHFFFAOYSA-N -1 3 460.519 1.916 50 0 JDAAHM Cc1cc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccc(Cl)cc2)no1 ZINC000009382092 555146200 /nfs/dbraw/zinc/14/62/00/555146200.db2.gz NNPDCUFMIMXYLW-UHFFFAOYSA-N -1 3 473.902 1.915 50 0 JDAAHM NS(=O)(=O)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2ccccc2F)cc1 ZINC000009509566 555297450 /nfs/dbraw/zinc/29/74/50/555297450.db2.gz UAKXCMFWOBLXDN-HXUWFJFHSA-N -1 3 491.566 1.679 50 0 JDAAHM CCOc1ccc(CCNC(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc1OCC ZINC000009539685 555331415 /nfs/dbraw/zinc/33/14/15/555331415.db2.gz LJKALYRUJGXYFE-UHFFFAOYSA-N -1 3 469.494 1.389 50 0 JDAAHM COc1ccc(C(=O)[N-]N2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1S(=O)(=O)NC1CC1 ZINC000009548977 555346268 /nfs/dbraw/zinc/34/62/68/555346268.db2.gz LOESIPCQWJHONK-HSZRJFAPSA-N -1 3 486.550 1.724 50 0 JDAAHM COc1ccc(C(=O)[N-]N2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1S(=O)(=O)NC1CC1 ZINC000009548976 555346289 /nfs/dbraw/zinc/34/62/89/555346289.db2.gz LOESIPCQWJHONK-QHCPKHFHSA-N -1 3 486.550 1.724 50 0 JDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000013163665 555362112 /nfs/dbraw/zinc/36/21/12/555362112.db2.gz WNTQTJHUZAIMAC-UHFFFAOYSA-N -1 3 450.451 1.296 50 0 JDAAHM COc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2[O-])cc1 ZINC000009661793 555366083 /nfs/dbraw/zinc/36/60/83/555366083.db2.gz NLSHUPCKJKZWDN-UHFFFAOYSA-N -1 3 462.524 1.701 50 0 JDAAHM Cc1c(NC(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000009587833 555399827 /nfs/dbraw/zinc/39/98/27/555399827.db2.gz HLQNYIPXHWXJDA-BUHFOSPRSA-N -1 3 484.534 1.556 50 0 JDAAHM O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)[N-]C1=NCCS1 ZINC000009731394 555468167 /nfs/dbraw/zinc/46/81/67/555468167.db2.gz SXVVHDNUXLAQIK-UHFFFAOYSA-N -1 3 474.546 1.675 50 0 JDAAHM CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[n-]1 ZINC000019939514 555557574 /nfs/dbraw/zinc/55/75/74/555557574.db2.gz SJICVLARTZHEIY-UHFFFAOYSA-N -1 3 488.614 1.956 50 0 JDAAHM Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)[N-]c1ccc(N2CCN(C)CC2)cc1 ZINC000013735084 555605790 /nfs/dbraw/zinc/60/57/90/555605790.db2.gz PKGDPFPFQAMABT-KRWDZBQOSA-N -1 3 492.623 1.860 50 0 JDAAHM Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)[N-]c1ccc(N2CCN(C)CC2)cc1 ZINC000013735081 555605806 /nfs/dbraw/zinc/60/58/06/555605806.db2.gz PKGDPFPFQAMABT-QGZVFWFLSA-N -1 3 492.623 1.860 50 0 JDAAHM COc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@](NC(=O)c2cccnc2)(C(F)(F)F)C(=O)N3)cc1 ZINC000020069595 555626629 /nfs/dbraw/zinc/62/66/29/555626629.db2.gz QODGGIUYWIEJAK-LJQANCHMSA-N -1 3 461.356 1.069 50 0 JDAAHM CCOc1ccc(-n2c(=O)[nH]c([O-])c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2=O)cc1 ZINC000020111581 555648520 /nfs/dbraw/zinc/64/85/20/555648520.db2.gz IFIABLZAUQMXPZ-IBGZPJMESA-N -1 3 467.478 1.945 50 0 biogenic JDAAHM CCOc1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2[O-])cc1 ZINC000020111581 555648523 /nfs/dbraw/zinc/64/85/23/555648523.db2.gz IFIABLZAUQMXPZ-IBGZPJMESA-N -1 3 467.478 1.945 50 0 biogenic JDAAHM O=C(C[N-]S(=O)(=O)c1ccccc1F)OCC(=O)N1c2ccccc2NC(=O)C12CCCC2 ZINC000014123678 555695541 /nfs/dbraw/zinc/69/55/41/555695541.db2.gz RVCIYUHHZKLKEA-UHFFFAOYSA-N -1 3 475.498 1.945 50 0 JDAAHM CC[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)C1=O ZINC000014235102 555739073 /nfs/dbraw/zinc/73/90/73/555739073.db2.gz WWKQLWBRDWESEB-FDDCHVKYSA-N -1 3 486.550 1.646 50 0 JDAAHM CCOc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000020280489 555751441 /nfs/dbraw/zinc/75/14/41/555751441.db2.gz PRSJTTINRWDMQM-UHFFFAOYSA-N -1 3 486.550 1.624 50 0 JDAAHM COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000020280517 555751572 /nfs/dbraw/zinc/75/15/72/555751572.db2.gz OWOALNSFNMNAGN-UHFFFAOYSA-N -1 3 472.523 1.831 50 0 JDAAHM COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000020280461 555751618 /nfs/dbraw/zinc/75/16/18/555751618.db2.gz ZDUOFXVHJFNPQX-UHFFFAOYSA-N -1 3 470.507 1.165 50 0 JDAAHM Cc1cc([N-]C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)on1 ZINC000011000302 555751979 /nfs/dbraw/zinc/75/19/79/555751979.db2.gz QYXUFYUWHZKCOF-ZNMIVQPWSA-N -1 3 451.501 1.965 50 0 JDAAHM COc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C)on2)cc1 ZINC000011024742 555754331 /nfs/dbraw/zinc/75/43/31/555754331.db2.gz RRZGSEIQECHZAB-UHFFFAOYSA-N -1 3 469.483 1.271 50 0 JDAAHM Cc1cc(C(=O)COC(=O)c2cccc([N-]S(C)(=O)=O)c2)c(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000015279078 555893109 /nfs/dbraw/zinc/89/31/09/555893109.db2.gz NGMUISFEYZRKMA-QGZVFWFLSA-N -1 3 468.553 1.876 50 0 JDAAHM Cc1ccc(NC(=O)CC[N-]S(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCOCC1 ZINC000015704412 555952491 /nfs/dbraw/zinc/95/24/91/555952491.db2.gz FQEYEPBEIDPZRA-UHFFFAOYSA-N -1 3 485.559 1.462 50 0 JDAAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@H](c1ccc2c(c1)OCO2)N1CCN(C)CC1 ZINC000022851637 555958305 /nfs/dbraw/zinc/95/83/05/555958305.db2.gz ODGJOIZKWSSTHG-QGZVFWFLSA-N -1 3 451.520 1.830 50 0 JDAAHM CS(=O)(=O)[N-]c1cc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)ccc1F ZINC000023189211 556030161 /nfs/dbraw/zinc/03/01/61/556030161.db2.gz SVRMFSHYIBHMFE-UHFFFAOYSA-N -1 3 456.521 1.632 50 0 JDAAHM Nc1[nH]c(=O)[n-]c(=O)c1[C@@H](c1cccc(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000023873223 556096776 /nfs/dbraw/zinc/09/67/76/556096776.db2.gz FHHVTRSUJKWFPW-LJQANCHMSA-N -1 3 473.530 1.022 50 0 JDAAHM C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000024046565 556117979 /nfs/dbraw/zinc/11/79/79/556117979.db2.gz YKCHYSIAJRJWJH-HNNXBMFYSA-N -1 3 496.563 1.507 50 0 JDAAHM CCn1c(=O)[n-]c(=O)c2c(C(=O)NC3CCN(C(=O)c4ccoc4)CC3)cc(C(C)C)nc21 ZINC000024467741 556131843 /nfs/dbraw/zinc/13/18/43/556131843.db2.gz MSTHZBAMUSMKFV-UHFFFAOYSA-N -1 3 453.499 1.856 50 0 JDAAHM C[N-]S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)ccc1Cl ZINC000012925986 556144380 /nfs/dbraw/zinc/14/43/80/556144380.db2.gz GDBZRANHNMVBRE-UHFFFAOYSA-N -1 3 461.949 1.759 50 0 JDAAHM COc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(OC)c2)cc1 ZINC000016955025 556186510 /nfs/dbraw/zinc/18/65/10/556186510.db2.gz JYVZIHURMTWLBF-UHFFFAOYSA-N -1 3 494.533 1.983 50 0 JDAAHM COc1cc(-n2c(=O)[nH]c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc(OC)c1OC ZINC000016995179 556198993 /nfs/dbraw/zinc/19/89/93/556198993.db2.gz HBLVQWDMEANEJB-HXUWFJFHSA-N -1 3 464.478 1.974 50 0 biogenic JDAAHM COc1cc(-n2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc(OC)c1OC ZINC000016995179 556198994 /nfs/dbraw/zinc/19/89/94/556198994.db2.gz HBLVQWDMEANEJB-HXUWFJFHSA-N -1 3 464.478 1.974 50 0 biogenic JDAAHM Cc1csc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccccc2)n1 ZINC000017144050 556225333 /nfs/dbraw/zinc/22/53/33/556225333.db2.gz POZBVKNQGCEXQY-UHFFFAOYSA-N -1 3 455.525 1.730 50 0 JDAAHM COc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2nc(C)cs2)cc1 ZINC000017144046 556225400 /nfs/dbraw/zinc/22/54/00/556225400.db2.gz KXVSTYNHJDWDHN-UHFFFAOYSA-N -1 3 485.551 1.739 50 0 JDAAHM Cc1nnc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccc(F)cc2)s1 ZINC000017144278 556225645 /nfs/dbraw/zinc/22/56/45/556225645.db2.gz RYDLOGPLRUCKPS-UHFFFAOYSA-N -1 3 474.503 1.265 50 0 JDAAHM Cc1nnc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccccc2)s1 ZINC000017144288 556225766 /nfs/dbraw/zinc/22/57/66/556225766.db2.gz JQDUANZEVRJCLX-UHFFFAOYSA-N -1 3 456.513 1.125 50 0 JDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cnn(-c3ccccc3)n2)c(=O)[n-]c1=O ZINC000013057699 556252672 /nfs/dbraw/zinc/25/26/72/556252672.db2.gz DYEBRLBYVCJINZ-UHFFFAOYSA-N -1 3 461.482 1.193 50 0 JDAAHM CC1CCC2(CC1)NC(=O)N([N-]C(=O)c1ccc3c(c1)C(=O)N(C[C@H]1CCCO1)C3=O)C2=O ZINC000018023330 556277578 /nfs/dbraw/zinc/27/75/78/556277578.db2.gz HPVASXOJOJNLEY-CTZYFEISSA-N -1 3 454.483 1.607 50 0 JDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)CCn2c3ccccc3oc2=O)c(=O)[n-]c1=O ZINC000018118816 556289923 /nfs/dbraw/zinc/28/99/23/556289923.db2.gz DVEHGVMXGNFCLA-UHFFFAOYSA-N -1 3 479.493 1.297 50 0 JDAAHM C[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O ZINC000013114579 556319730 /nfs/dbraw/zinc/31/97/30/556319730.db2.gz WEXFDKATTBPDOG-JOCHJYFZSA-N -1 3 456.524 1.973 50 0 JDAAHM O=S(=O)(c1cccc2nsnc21)N1CCN(Cn2nc(-c3ccncc3)[n-]c2=S)CC1 ZINC000019077899 556329373 /nfs/dbraw/zinc/32/93/73/556329373.db2.gz PPRJLGILQQFONO-UHFFFAOYSA-N -1 3 474.597 1.971 50 0 JDAAHM CC(C)[C@H]([N-]S(=O)(=O)/C=C/c1ccccc1)C(=O)OCCOc1ccc(S(N)(=O)=O)cc1 ZINC000019357269 556344851 /nfs/dbraw/zinc/34/48/51/556344851.db2.gz QYSCFDONUKJCMP-IURSYISVSA-N -1 3 482.580 1.871 50 0 JDAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000013128410 556347305 /nfs/dbraw/zinc/34/73/05/556347305.db2.gz GZRSLRLIYJMIMQ-UHFFFAOYSA-N -1 3 488.563 1.022 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C1 ZINC000031806827 556405028 /nfs/dbraw/zinc/40/50/28/556405028.db2.gz JRQMFXVMFYHXOK-LLVKDONJSA-N -1 3 460.434 1.430 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCc2ccc(Cl)cc2Cl)C1 ZINC000031807058 556405136 /nfs/dbraw/zinc/40/51/36/556405136.db2.gz XQYZYKMFMKAEIE-ZDUSSCGKSA-N -1 3 489.381 1.438 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C1 ZINC000031807666 556405332 /nfs/dbraw/zinc/40/53/32/556405332.db2.gz LEDXBBAZASKWPJ-NSHDSACASA-N -1 3 476.433 1.310 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1 ZINC000031809345 556405829 /nfs/dbraw/zinc/40/58/29/556405829.db2.gz PFDJFIFLGRFNDF-SNVBAGLBSA-N -1 3 461.327 1.718 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(Cl)cc2Cl)C1 ZINC000031810446 556406130 /nfs/dbraw/zinc/40/61/30/556406130.db2.gz MPXFMOKASLHYJL-LBPRGKRZSA-N -1 3 475.354 1.396 50 0 JDAAHM CCN1CCN(c2ccccc2[N-]S(=O)(=O)c2ccc(OC)c([C@@]3(C)NC(=O)NC3=O)c2)CC1 ZINC000032927798 556544888 /nfs/dbraw/zinc/54/48/88/556544888.db2.gz FPGXBQXXICAFST-HSZRJFAPSA-N -1 3 487.582 1.693 50 0 JDAAHM CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CNC(=O)c2c[n-]c3ccccc3c2=O)cc1 ZINC000032928490 556545174 /nfs/dbraw/zinc/54/51/74/556545174.db2.gz ITNYXOJNXLGLRG-CYBMUJFWSA-N -1 3 450.451 1.787 50 0 JDAAHM O=C(C[N-]S(=O)(=O)c1ccc(Br)s1)N1CCN(C(=O)c2ccco2)CC1 ZINC000008680456 562950959 /nfs/dbraw/zinc/95/09/59/562950959.db2.gz YQYFAKIPCPGIRI-UHFFFAOYSA-N -1 3 462.347 1.367 50 0 JDAAHM CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(CSC)o3)cc2)CC1 ZINC000008684031 562951976 /nfs/dbraw/zinc/95/19/76/562951976.db2.gz CVZKNWVSTFKHPP-UHFFFAOYSA-N -1 3 469.545 1.648 50 0 JDAAHM O=C([N-]c1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000062022956 569610325 /nfs/dbraw/zinc/61/03/25/569610325.db2.gz JZNCUHPRCHXXCU-QGZVFWFLSA-N -1 3 497.533 1.863 50 0 JDAAHM O=C(CN1CCN(C(=O)c2sccc2S(=O)(=O)[N-]Cc2ccncc2)CC1)N1CCCC1 ZINC000062595049 569612737 /nfs/dbraw/zinc/61/27/37/569612737.db2.gz IRVQHLGVNVXKJX-UHFFFAOYSA-N -1 3 477.612 1.002 50 0 JDAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 ZINC000062630622 569613844 /nfs/dbraw/zinc/61/38/44/569613844.db2.gz LVTJLDCLMKTHAG-HNNXBMFYSA-N -1 3 473.530 1.073 50 0 JDAAHM O=C([N-]c1cccc(F)c1)c1nnc(C(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)s1 ZINC000033024555 569620017 /nfs/dbraw/zinc/62/00/17/569620017.db2.gz WMJLOKQXCVWSFU-UHFFFAOYSA-N -1 3 490.561 1.230 50 0 JDAAHM O=C1COc2cc(S(=O)(=O)[N-]C[C@H]3CCCO3)c(Cl)cc2N1Cc1noc(C2CC2)n1 ZINC000065022544 569649318 /nfs/dbraw/zinc/64/93/18/569649318.db2.gz OPNRZMGIZARZAB-GFCCVEGCSA-N -1 3 468.919 1.983 50 0 JDAAHM COCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cnc1N1CCNCC1 ZINC000065025276 569650554 /nfs/dbraw/zinc/65/05/54/569650554.db2.gz DLHYPMKRSRCTMO-UHFFFAOYSA-N -1 3 475.615 1.966 50 0 JDAAHM CCCc1ccc(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)NCCOC)c2)cc1 ZINC000065025298 569650680 /nfs/dbraw/zinc/65/06/80/569650680.db2.gz DNEKRHLYEPCGJF-UHFFFAOYSA-N -1 3 461.588 1.621 50 0 JDAAHM CCCN1CCc2nc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)[n-]c(=O)c2C1 ZINC000067291710 569685830 /nfs/dbraw/zinc/68/58/30/569685830.db2.gz AALVANCLUMFEOB-UHFFFAOYSA-N -1 3 465.601 1.049 50 0 JDAAHM NC1=C2C(=O)Oc3cc([O-])ccc3[C@@H]2[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2S1 ZINC000079476105 569707467 /nfs/dbraw/zinc/70/74/67/569707467.db2.gz CZVRAYMLVBDFAA-NUJGCVRESA-N -1 3 452.444 1.641 50 0 JDAAHM CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCCNC(=O)c3ccc([O-])cc3)CC2)cc1 ZINC000089331137 569718206 /nfs/dbraw/zinc/71/82/06/569718206.db2.gz PHOWIYHWNVRKNO-UHFFFAOYSA-N -1 3 487.578 1.932 50 0 JDAAHM O=C1Nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)[C@]1([N-]S(=O)(=O)c1ccccc1)C(F)(F)F ZINC000100883810 569774122 /nfs/dbraw/zinc/77/41/22/569774122.db2.gz NZXNUNXDGNFOQU-LJQANCHMSA-N -1 3 480.424 1.273 50 0 JDAAHM Cc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccco2)cc1 ZINC000100934128 569776420 /nfs/dbraw/zinc/77/64/20/569776420.db2.gz UOHKILMNUOYIDB-GOSISDBHSA-N -1 3 484.412 1.175 50 0 JDAAHM Cc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccco2)cc1 ZINC000100934131 569776424 /nfs/dbraw/zinc/77/64/24/569776424.db2.gz UOHKILMNUOYIDB-SFHVURJKSA-N -1 3 484.412 1.175 50 0 JDAAHM Cc1cc2c(nc(C)n([N-]C(=O)Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)c2=O)s1 ZINC000036614491 569778255 /nfs/dbraw/zinc/77/82/55/569778255.db2.gz IJQCRFNKRPYKFH-UHFFFAOYSA-N -1 3 465.470 1.880 50 0 JDAAHM COc1ccccc1N1CCN(Cc2coc([O-])c(CN3CCN(C4CCOCC4)CC3)c2=O)CC1 ZINC000101371749 569794724 /nfs/dbraw/zinc/79/47/24/569794724.db2.gz RURIWBYXQCXFFB-UHFFFAOYSA-N -1 3 498.624 1.973 50 0 JDAAHM COc1ccccc1N1CCN(Cc2coc(=O)c(CN3CCN(C4CCOCC4)CC3)c2[O-])CC1 ZINC000101371749 569794726 /nfs/dbraw/zinc/79/47/26/569794726.db2.gz RURIWBYXQCXFFB-UHFFFAOYSA-N -1 3 498.624 1.973 50 0 JDAAHM C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@H]([C@H]4NC(=O)[N-]C4=O)C3)c2)C1 ZINC000040158539 569822224 /nfs/dbraw/zinc/82/22/24/569822224.db2.gz XUNWAVQVDHYGIQ-JHDROBOHSA-N -1 3 462.572 1.413 50 0 JDAAHM O=C(CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)OCC(=O)N1CCC(c2ccccc2)=N1 ZINC000040159110 569822400 /nfs/dbraw/zinc/82/24/00/569822400.db2.gz BPERPIVPHOQMQQ-UHFFFAOYSA-N -1 3 451.451 1.813 50 0 JDAAHM COc1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc([O-])ccc5[C@@H]4[C@H]3C2=O)cc1OC ZINC000107166109 569856207 /nfs/dbraw/zinc/85/62/07/569856207.db2.gz XCAGESCLQNEERK-JFIYKMOQSA-N -1 3 454.460 1.887 50 0 JDAAHM COc1cc(OC)cc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc([O-])ccc5[C@@H]4[C@H]3C2=O)c1 ZINC000107427582 569856418 /nfs/dbraw/zinc/85/64/18/569856418.db2.gz GPLSOXZLBIFSLX-JFIYKMOQSA-N -1 3 454.460 1.887 50 0 JDAAHM C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]([C@@H]4NC(=O)[N-]C4=O)C3)c2)C1 ZINC000195529514 569873522 /nfs/dbraw/zinc/87/35/22/569873522.db2.gz XUNWAVQVDHYGIQ-GFIVTLFCSA-N -1 3 462.572 1.413 50 0 JDAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(Cl)cc1)c1ccco1 ZINC000001808910 194144366 /nfs/dbraw/zinc/14/43/66/194144366.db2.gz CXHCHCMYVUBLIC-QGZVFWFLSA-N -1 3 454.748 1.912 50 0 JDAAHM COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1 ZINC000001821878 194146298 /nfs/dbraw/zinc/14/62/98/194146298.db2.gz AHSAASFIYMEYDM-FQEVSTJZSA-N -1 3 460.368 1.674 50 0 JDAAHM COc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@@](NC(=O)c2cccs2)(C(F)(F)F)C(=O)N3)cc1 ZINC000001873217 194151712 /nfs/dbraw/zinc/15/17/12/194151712.db2.gz DSSIPJZTOOCAAG-SFHVURJKSA-N -1 3 466.397 1.736 50 0 JDAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1)c1ccccc1F ZINC000001891439 194152892 /nfs/dbraw/zinc/15/28/92/194152892.db2.gz MMPGBVIIEGJALM-LJQANCHMSA-N -1 3 466.322 1.944 50 0 JDAAHM COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)[N-]C3=O)cc1 ZINC000003200948 194238140 /nfs/dbraw/zinc/23/81/40/194238140.db2.gz ZKITWJXXYOJEFD-UHFFFAOYSA-N -1 3 461.496 1.106 50 0 JDAAHM COc1ccc(C=C2SC(=O)N(CCNC(=O)Cn3[n-]c(=O)c4ccccc4c3=O)C2=O)cc1 ZINC000003326807 194283789 /nfs/dbraw/zinc/28/37/89/194283789.db2.gz PYOBYUHVOJGXOU-LDADJPATSA-N -1 3 480.502 1.551 50 0 JDAAHM 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NLYDOYSSFLISGA-UHFFFAOYSA-N -1 3 474.564 1.161 50 0 JDAAHM CCCc1[nH]nc2c1nc(-c1cc(S(=O)(=O)N3CCN(C)CC3)ccc1OCC)[n-]c2=O ZINC000008733384 562954879 /nfs/dbraw/zinc/95/48/79/562954879.db2.gz ZLJVUHMTFSCAGQ-UHFFFAOYSA-N -1 3 460.560 1.601 50 0 in-vitro JDAAHM COc1ccc(C=C2SC(=O)N(CCNC(=O)Cn3[n-]c(=O)c4ccccc4c3=O)C2=O)cc1 ZINC000016035544 563012831 /nfs/dbraw/zinc/01/28/31/563012831.db2.gz PYOBYUHVOJGXOU-PDGQHHTCSA-N -1 3 480.502 1.963 50 0 JDAAHM CCOC(=O)N1CCN(C(=O)c2cnc3ccc(S(=O)(=O)N(CC)CC)cc3c2[O-])CC1 ZINC000006181406 569588435 /nfs/dbraw/zinc/58/84/35/569588435.db2.gz RDWBHDPXCXEGKN-UHFFFAOYSA-N -1 3 464.544 1.473 50 0 JDAAHM CC[C@@]1(C)NC(=O)N([N-]C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)C1=O ZINC000008727103 569600948 /nfs/dbraw/zinc/60/09/48/569600948.db2.gz UIYQLXAOMHLJKX-GOSISDBHSA-N -1 3 476.477 1.858 50 0 JDAAHM CCCCn1c2nc(CN3CCC([N-]S(=O)(=O)c4cccs4)CC3)n(C)c2c(=O)[nH]c1=O ZINC000062579970 569611720 /nfs/dbraw/zinc/61/17/20/569611720.db2.gz RLHRWCOIWFJCQU-UHFFFAOYSA-N -1 3 480.616 1.228 50 0 JDAAHM COc1ccc(C(=O)N2CCN(C(=O)c3cccc([O-])c3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000062621034 569613355 /nfs/dbraw/zinc/61/33/55/569613355.db2.gz VMGBSSDPUYFVTQ-UHFFFAOYSA-N -1 3 489.550 1.020 50 0 JDAAHM COc1ccccc1C(=O)Nc1ccc(N2CCN(CC(=O)NCCN(C)C)CC2)cc1C(=O)[O-] ZINC000064590211 569621375 /nfs/dbraw/zinc/62/13/75/569621375.db2.gz HEXHORCNTMIEFB-UHFFFAOYSA-N -1 3 483.569 1.446 50 0 JDAAHM COc1ccc(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)NC3CCCC3)c2)cc1 ZINC000065025131 569650417 /nfs/dbraw/zinc/65/04/17/569650417.db2.gz MSKCMNKBNYQCLP-UHFFFAOYSA-N -1 3 459.572 1.973 50 0 JDAAHM COCCNC(=O)c1cc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)cnc1N1CCNCC1 ZINC000065025309 569650819 /nfs/dbraw/zinc/65/08/19/569650819.db2.gz DOPIHOSPJLFTNG-UHFFFAOYSA-N -1 3 461.588 1.593 50 0 JDAAHM O=C(CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C[C@H]3CCCO3)c2)CC1)N1CCCC1 ZINC000035421829 569692432 /nfs/dbraw/zinc/69/24/32/569692432.db2.gz ROSMHSXSTQGJNB-GOSISDBHSA-N -1 3 499.033 1.178 50 0 JDAAHM CC(C)C(=O)N1CCCN(c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)[n-]2)CC1 ZINC000035926371 569729521 /nfs/dbraw/zinc/72/95/21/569729521.db2.gz UHEAESBLLOWPBO-UHFFFAOYSA-N -1 3 496.612 1.511 50 0 JDAAHM CC(=O)N1CCCN(c2nc(CN3CCN(Cc4ccc(Cl)cc4)CC3)cc(=O)[n-]2)CC1 ZINC000035926619 569729883 /nfs/dbraw/zinc/72/98/83/569729883.db2.gz LFACCWWVPZXKBR-UHFFFAOYSA-N -1 3 458.994 1.800 50 0 JDAAHM O=c1cc(CN2CCN(c3ccccc3F)CC2)nc(N2CCN(Cc3ccncc3)CC2)[n-]1 ZINC000035926914 569730044 /nfs/dbraw/zinc/73/00/44/569730044.db2.gz SGYLRICWBVMMDX-UHFFFAOYSA-N -1 3 463.561 1.948 50 0 JDAAHM CCCCNC(=O)N1CCN(c2nc(CN3CCN(c4cccc(OC)c4)CC3)cc(=O)[n-]2)CC1 ZINC000035926760 569730075 /nfs/dbraw/zinc/73/00/75/569730075.db2.gz IPENLZKMSAHJCH-UHFFFAOYSA-N -1 3 483.617 1.732 50 0 JDAAHM O=c1cc(CO)oc(C(c2cc3c(c(Cl)c2)OCO3)c2oc(CO)cc(=O)c2O)c1[O-] ZINC000096113856 569732881 /nfs/dbraw/zinc/73/28/81/569732881.db2.gz PAZAKRHAZNYQHO-UHFFFAOYSA-N -1 3 450.783 1.551 50 0 biogenic JDAAHM COc1ccc(C(c2oc(CO)cc(=O)c2[O-])c2oc(CO)cc(=O)c2O)c(OC)c1OC ZINC000096114495 569733479 /nfs/dbraw/zinc/73/34/79/569733479.db2.gz HUKIIWCGNWFFTI-UHFFFAOYSA-N -1 3 462.407 1.195 50 0 biogenic JDAAHM COc1cc(OC)c(C(c2oc(CO)cc(=O)c2[O-])c2oc(CO)cc(=O)c2O)c(OC)c1 ZINC000096114678 569733559 /nfs/dbraw/zinc/73/35/59/569733559.db2.gz HUYNGOZFTIJCCI-UHFFFAOYSA-N -1 3 462.407 1.195 50 0 biogenic JDAAHM COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1csc(S(=O)(=O)[N-]N2CCOCC2)c1 ZINC000036047229 569755669 /nfs/dbraw/zinc/75/56/69/569755669.db2.gz FEQXXURYHCSTTR-UHFFFAOYSA-N -1 3 469.541 1.526 50 0 JDAAHM CS(=O)(=O)N1CCN(Cc2c([O-])occ(CN3CCN(c4cccc(Cl)c4)CC3)c2=O)CC1 ZINC000101373795 569795006 /nfs/dbraw/zinc/79/50/06/569795006.db2.gz UNZKNTGBUNSKGI-UHFFFAOYSA-N -1 3 497.017 1.398 50 0 JDAAHM CS(=O)(=O)N1CCN(Cc2c([O-])c(CN3CCN(c4cccc(Cl)c4)CC3)coc2=O)CC1 ZINC000101373795 569795007 /nfs/dbraw/zinc/79/50/07/569795007.db2.gz UNZKNTGBUNSKGI-UHFFFAOYSA-N -1 3 497.017 1.398 50 0 JDAAHM CCCn1c(N)c(C(=O)CN2CCC(C(=O)Nc3cc(Cl)ccc3[O-])CC2)c(=O)[nH]c1=O ZINC000040135411 569817430 /nfs/dbraw/zinc/81/74/30/569817430.db2.gz VDHOWHBCFHOLJZ-UHFFFAOYSA-N -1 3 463.922 1.421 50 0 JDAAHM Cc1cc([N-]C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)on1 ZINC000195553718 569873635 /nfs/dbraw/zinc/87/36/35/569873635.db2.gz QYXUFYUWHZKCOF-KKUMJFAQSA-N -1 3 451.501 1.965 50 0 JDAAHM COc1ccc(OC)c(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc([O-])ccc5[C@H]4[C@@H]3C2=O)c1 ZINC000226896351 570039385 /nfs/dbraw/zinc/03/93/85/570039385.db2.gz YVAISEJIQGBIRF-XYJFISCASA-N -1 3 454.460 1.887 50 0 JDAAHM COc1ccc(OC)c(N2C(=O)[N-]C(=O)[C@@]3(Cc4ccccc4N4CCN(C)C[C@H]43)C2=O)c1 ZINC000229902953 570042281 /nfs/dbraw/zinc/04/22/81/570042281.db2.gz ZVNSXYMNHKFIFK-RDPSFJRHSA-N -1 3 450.495 1.650 50 0 JDAAHM COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1 ZINC000001821879 194146327 /nfs/dbraw/zinc/14/63/27/194146327.db2.gz AHSAASFIYMEYDM-HXUWFJFHSA-N -1 3 460.368 1.674 50 0 JDAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1)c1ccccc1F ZINC000001891436 194152710 /nfs/dbraw/zinc/15/27/10/194152710.db2.gz MMPGBVIIEGJALM-IBGZPJMESA-N -1 3 466.322 1.944 50 0 JDAAHM COc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@](NC(=O)c2ccccc2F)(C(F)(F)F)C(=O)N3)cc1 ZINC000001901227 194153961 /nfs/dbraw/zinc/15/39/61/194153961.db2.gz NFFJNPVZCDYWLZ-HXUWFJFHSA-N -1 3 478.358 1.813 50 0 JDAAHM COC(=O)c1cc([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc(C(=O)OC)c1 ZINC000003249058 194251287 /nfs/dbraw/zinc/25/12/87/194251287.db2.gz VYDGQECCVFDJPQ-UHFFFAOYSA-N -1 3 480.470 1.672 50 0 JDAAHM O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])N1CCCc2ccccc21 ZINC000003309194 194275993 /nfs/dbraw/zinc/27/59/93/194275993.db2.gz YNVNHYZSRDNFRA-UHFFFAOYSA-N -1 3 460.508 1.549 50 0 JDAAHM NC(=O)c1c2c(sc1NC(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c1ccccc1)CCC2 ZINC000003314211 194277895 /nfs/dbraw/zinc/27/78/95/194277895.db2.gz SRESRKYQIPJWKM-MDZDMXLPSA-N -1 3 463.537 1.408 50 0 JDAAHM CC(C)(C)NC(=O)NC(=O)COC(=O)C[N-]S(=O)(=O)c1ccc(Br)cc1Cl ZINC000003398172 194312173 /nfs/dbraw/zinc/31/21/73/194312173.db2.gz BIGMQGNLWCTBKB-UHFFFAOYSA-N -1 3 484.756 1.548 50 0 JDAAHM C[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)OCC(=O)c1ccc2c(c1)OCCO2 ZINC000003432359 194322730 /nfs/dbraw/zinc/32/27/30/194322730.db2.gz BYWNYGYLOILAPK-NSHDSACASA-N -1 3 463.493 1.555 50 0 JDAAHM COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1 ZINC000003623062 194342573 /nfs/dbraw/zinc/34/25/73/194342573.db2.gz DRHJZUDLNQWXNR-HXUWFJFHSA-N -1 3 478.358 1.813 50 0 JDAAHM COc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@@](NC(=O)c2ccncc2)(C(F)(F)F)C(=O)N3)cc1 ZINC000003641213 194347253 /nfs/dbraw/zinc/34/72/53/194347253.db2.gz SDMWHGQJGWFDLQ-IBGZPJMESA-N -1 3 461.356 1.069 50 0 JDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NC[C@H]1CCCO1 ZINC000003958552 194367474 /nfs/dbraw/zinc/36/74/74/194367474.db2.gz TYHOLCCAHGMJDS-OAHLLOKOSA-N -1 3 476.946 1.275 50 0 JDAAHM CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2[O-])cc1 ZINC000009661812 194856798 /nfs/dbraw/zinc/85/67/98/194856798.db2.gz NPZSMFSYVVCRAV-UHFFFAOYSA-N -1 3 461.496 1.931 50 0 JDAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000012638941 195069208 /nfs/dbraw/zinc/06/92/08/195069208.db2.gz AZMCGVZAZQXOKC-HOTGVXAUSA-N -1 3 479.530 1.900 50 0 JDAAHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(C)=O)c([O-])c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000012661524 195080997 /nfs/dbraw/zinc/08/09/97/195080997.db2.gz MZXXWNWABKHVLS-ZGJYDULXSA-N -1 3 482.438 1.057 50 0 biogenic JDAAHM CCOc1ccc(NC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1 ZINC000012676887 195082564 /nfs/dbraw/zinc/08/25/64/195082564.db2.gz JQXJOJIMWPJZLO-UHFFFAOYSA-N -1 3 486.550 1.902 50 0 JDAAHM CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C)c2)CC1 ZINC000012797455 195136938 /nfs/dbraw/zinc/13/69/38/195136938.db2.gz WZPVFYCLYFHCJQ-LBPRGKRZSA-N -1 3 460.936 1.595 50 0 JDAAHM CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2[n-]c(=O)nc(C)c2C(=O)OC)ccc1C ZINC000012892977 195174215 /nfs/dbraw/zinc/17/42/15/195174215.db2.gz RYOQTHHKDDDSJT-UHFFFAOYSA-N -1 3 482.584 1.935 50 0 JDAAHM Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cn3[n-]c(=O)c4ccccc4c3=O)CC2)c1 ZINC000012895203 195174927 /nfs/dbraw/zinc/17/49/27/195174927.db2.gz PQWSMBHWTRMQAU-UHFFFAOYSA-N -1 3 456.524 1.252 50 0 JDAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000012896233 195175420 /nfs/dbraw/zinc/17/54/20/195175420.db2.gz BJSMZHBUYCRTHU-FQEVSTJZSA-N -1 3 464.478 1.003 50 0 JDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@H]2CCCN(c3cnccn3)C2)c(=O)[n-]c1=O ZINC000012897953 195176020 /nfs/dbraw/zinc/17/60/20/195176020.db2.gz AHQAQIVYYUNLDL-SFHVURJKSA-N -1 3 479.541 1.005 50 0 JDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@@H]2CCCN(c3cnccn3)C2)c(=O)[n-]c1=O ZINC000012897946 195176095 /nfs/dbraw/zinc/17/60/95/195176095.db2.gz AHQAQIVYYUNLDL-GOSISDBHSA-N -1 3 479.541 1.005 50 0 JDAAHM 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CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1SC[C@]1(C)NC(=O)[N-]C1=O ZINC000012773219 195119186 /nfs/dbraw/zinc/11/91/86/195119186.db2.gz KYVZYUMNEURGAO-QFIPXVFZSA-N -1 3 451.508 1.886 50 0 JDAAHM O=C(COC(=O)c1ccc([O-])cc1O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000012825465 195150861 /nfs/dbraw/zinc/15/08/61/195150861.db2.gz HGKQNBKVBDPNFK-UHFFFAOYSA-N -1 3 470.887 1.568 50 0 JDAAHM CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCN3CCOCC3)c([O-])c2c1 ZINC000020753881 195215589 /nfs/dbraw/zinc/21/55/89/195215589.db2.gz SCZIYFXPJJRCDD-UHFFFAOYSA-N -1 3 484.578 1.805 50 0 JDAAHM O=c1ccc(-c2ccc(S(=O)(=O)[N-]CCCN3CCN(c4ccccc4)CC3)s2)n[nH]1 ZINC000020984973 195260379 /nfs/dbraw/zinc/26/03/79/195260379.db2.gz RWCXYKARAOSUSO-UHFFFAOYSA-N -1 3 459.597 1.989 50 0 JDAAHM CCNC(=O)NC(=O)[C@@H](C)OC(=O)C[N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl ZINC000058296591 195376181 /nfs/dbraw/zinc/37/61/81/195376181.db2.gz MFTZLEZSXXSRTJ-MRVPVSSYSA-N -1 3 459.830 1.415 50 0 JDAAHM Cc1ccc(/C=C\S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1 ZINC000096448532 130082049 /nfs/dbraw/zinc/08/20/49/130082049.db2.gz HOYHMYXLBDNMJX-SEYXRHQNSA-N -1 3 459.524 1.769 50 0 JDAAHM CCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2C)c1 ZINC000033033524 519874582 /nfs/dbraw/zinc/87/45/82/519874582.db2.gz MNPPIYBQEUNGLW-UHFFFAOYSA-N -1 3 487.626 1.804 50 0 JDAAHM CCN(C(=O)[C@@H](C)Sc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000022419192 520017156 /nfs/dbraw/zinc/01/71/56/520017156.db2.gz PGGKBAAMNDAAPT-BXUZGUMPSA-N -1 3 493.611 1.208 50 0 JDAAHM CCCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)CC(=O)NC)ccc2N2CCNCC2)cc1 ZINC000033033630 521412824 /nfs/dbraw/zinc/41/28/24/521412824.db2.gz TWLRSPOVJPWWMQ-UHFFFAOYSA-N -1 3 487.626 1.668 50 0 JDAAHM CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)[N-]N2C(=O)N[C@@](C)(c3ccccc3)C2=O)c1 ZINC000016097301 521985445 /nfs/dbraw/zinc/98/54/45/521985445.db2.gz HHOGKURPEWYJAV-QHCPKHFHSA-N -1 3 485.566 1.649 50 0 JDAAHM CN(CC(=O)N1CCCC1)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cccs2)c1 ZINC000033033310 522432491 /nfs/dbraw/zinc/43/24/91/522432491.db2.gz FMTQSEXHFBEPDX-UHFFFAOYSA-N -1 3 491.639 1.653 50 0 JDAAHM CN1CCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000033032944 523880545 /nfs/dbraw/zinc/88/05/45/523880545.db2.gz VZOHKVJDILXNCS-UHFFFAOYSA-N -1 3 461.563 1.424 50 0 JDAAHM COCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(Br)cc2)cnc1N1CCNCC1 ZINC000035513909 523921379 /nfs/dbraw/zinc/92/13/79/523921379.db2.gz OHJCHXUILDEBLP-UHFFFAOYSA-N -1 3 498.403 1.431 50 0 JDAAHM CNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000033033194 524070732 /nfs/dbraw/zinc/07/07/32/524070732.db2.gz RXGZCPIGEDEGSO-UHFFFAOYSA-N -1 3 459.572 1.023 50 0 JDAAHM CNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C(C)C)cc2)c1 ZINC000033033401 524070803 /nfs/dbraw/zinc/07/08/03/524070803.db2.gz YVOYEXVEWNSHSD-UHFFFAOYSA-N -1 3 487.626 1.838 50 0 JDAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCCn1cc(C(=O)N2CCSCC2)nn1 ZINC000014965684 524250508 /nfs/dbraw/zinc/25/05/08/524250508.db2.gz NBLSYICGLNLILW-UHFFFAOYSA-N -1 3 459.981 1.498 50 0 JDAAHM COc1cccc(-n2c(=O)[nH]c([O-])c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2=O)c1 ZINC000020410441 525742691 /nfs/dbraw/zinc/74/26/91/525742691.db2.gz ACASYHWEXCXODG-GOSISDBHSA-N -1 3 453.451 1.555 50 0 biogenic JDAAHM COc1cccc(-n2c(=O)[nH]c(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2[O-])c1 ZINC000020410441 525742698 /nfs/dbraw/zinc/74/26/98/525742698.db2.gz ACASYHWEXCXODG-GOSISDBHSA-N -1 3 453.451 1.555 50 0 biogenic JDAAHM O=C(NC[C@@H]1CCCO1)c1cc([N-]S(=O)(=O)c2ccccc2F)ccc1N1CCNCC1 ZINC000033121200 526519849 /nfs/dbraw/zinc/51/98/49/526519849.db2.gz RLQWXVOCIXPGOZ-KRWDZBQOSA-N -1 3 462.547 1.945 50 0 JDAAHM O=C(CN1CCN(Cc2nc(=O)c3c(-c4ccc(F)cc4)csc3[n-]2)CC1)N1CCOCC1 ZINC000022780907 526777431 /nfs/dbraw/zinc/77/74/31/526777431.db2.gz CBPAALZCXNDAAW-UHFFFAOYSA-N -1 3 471.558 1.767 50 0 JDAAHM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3F)cc2c(=O)n(CC(=O)N2CCCC2)c1=O ZINC000021711293 527105370 /nfs/dbraw/zinc/10/53/70/527105370.db2.gz KYWNUOIDHRVLPW-UHFFFAOYSA-N -1 3 478.477 1.402 50 0 JDAAHM O=C1CS[C@H](c2ccc(Cl)cc2)N1N=c1nc(N2CCOCC2)nc(N2CCOCC2)[n-]1 ZINC000001099739 553907872 /nfs/dbraw/zinc/90/78/72/553907872.db2.gz RNNMKOXXFQUIAX-QGZVFWFLSA-N -1 3 477.978 1.799 50 0 JDAAHM COc1ccc(CCn2c(=O)[nH]c([O-])c([C@H]3NCCc4cc(OC)c(OC)cc43)c2=O)cc1OC ZINC000002140349 554063849 /nfs/dbraw/zinc/06/38/49/554063849.db2.gz DFNCNXIRUQWMTA-QFIPXVFZSA-N -1 3 483.521 1.754 50 0 biogenic JDAAHM COc1ccc(CCn2c([O-])c([C@H]3NCCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1OC ZINC000002140349 554063852 /nfs/dbraw/zinc/06/38/52/554063852.db2.gz DFNCNXIRUQWMTA-QFIPXVFZSA-N -1 3 483.521 1.754 50 0 biogenic JDAAHM COc1ccc(CCn2c(=O)[nH]c([O-])c([C@@H]3NCCc4cc(OC)c(OC)cc43)c2=O)cc1OC ZINC000002140348 554063866 /nfs/dbraw/zinc/06/38/66/554063866.db2.gz DFNCNXIRUQWMTA-JOCHJYFZSA-N -1 3 483.521 1.754 50 0 biogenic JDAAHM COc1ccc(CCn2c([O-])c([C@@H]3NCCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1OC ZINC000002140348 554063867 /nfs/dbraw/zinc/06/38/67/554063867.db2.gz DFNCNXIRUQWMTA-JOCHJYFZSA-N -1 3 483.521 1.754 50 0 biogenic JDAAHM COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccc(C)cc2)cc1 ZINC000002192456 554087762 /nfs/dbraw/zinc/08/77/62/554087762.db2.gz GCLWMTNTHPOCGP-OAQYLSRUSA-N -1 3 474.395 1.983 50 0 JDAAHM COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccccc2)cc1 ZINC000002192454 554087773 /nfs/dbraw/zinc/08/77/73/554087773.db2.gz BPBHMXVDSMPUHO-HXUWFJFHSA-N -1 3 460.368 1.674 50 0 JDAAHM C[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000002632622 554253978 /nfs/dbraw/zinc/25/39/78/554253978.db2.gz RAWGFLUMBXGBKL-NSHDSACASA-N -1 3 478.508 1.311 50 0 JDAAHM NS(=O)(=O)c1ccc(-n2ncc3c2nc(SCC(=O)NCc2ccco2)[n-]c3=O)cc1 ZINC000002718475 554303949 /nfs/dbraw/zinc/30/39/49/554303949.db2.gz JTZKCWHDXRQRIL-UHFFFAOYSA-N -1 3 460.497 1.170 50 0 JDAAHM COc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@@](NC(=O)C2CCCCC2)(C(F)(F)F)C(=O)N3)cc1 ZINC000002869033 554394503 /nfs/dbraw/zinc/39/45/03/554394503.db2.gz YHMHZDGHKLVBJS-FQEVSTJZSA-N -1 3 466.416 1.941 50 0 JDAAHM COc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)N2CCCCCC2)c1 ZINC000006577667 554553233 /nfs/dbraw/zinc/55/32/33/554553233.db2.gz FUAGSFZXJCQHSI-UHFFFAOYSA-N -1 3 470.555 1.738 50 0 aggregator JDAAHM CCn1c(COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000008825566 554714053 /nfs/dbraw/zinc/71/40/53/554714053.db2.gz ZVRWTGYKGYUBRB-UHFFFAOYSA-N -1 3 485.522 1.053 50 0 JDAAHM CCn1c(COC(=O)C[N-]S(=O)(=O)c2ccccc2F)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000009467314 555244044 /nfs/dbraw/zinc/24/40/44/555244044.db2.gz ULIFYTQOALJDCJ-UHFFFAOYSA-N -1 3 498.558 1.467 50 0 JDAAHM COc1ccc(C=CC(=O)OCc2nc3ccsc3c(=O)[n-]2)cc1S(=O)(=O)N1CCOCC1 ZINC000009467466 555244521 /nfs/dbraw/zinc/24/45/21/555244521.db2.gz LCXCUYSDZANBTI-HWKANZROSA-N -1 3 491.547 1.771 50 0 JDAAHM CCOc1ccc(N(CC(=O)Nc2nccs2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000013521425 555485922 /nfs/dbraw/zinc/48/59/22/555485922.db2.gz LCWPUDWNAXDCTH-UHFFFAOYSA-N -1 3 465.513 1.061 50 0 JDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 ZINC000009788939 555506325 /nfs/dbraw/zinc/50/63/25/555506325.db2.gz HCOPWCNXBVIRPU-UHFFFAOYSA-N -1 3 492.923 1.238 50 0 JDAAHM Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OCC(=O)NCCN1CCOCC1 ZINC000019943637 555561956 /nfs/dbraw/zinc/56/19/56/555561956.db2.gz KRSRDZSHWCHPSL-UHFFFAOYSA-N -1 3 451.520 1.762 50 0 JDAAHM COc1ccc(-n2c(=O)[nH]c([O-])c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2=O)cc1 ZINC000020111573 555648481 /nfs/dbraw/zinc/64/84/81/555648481.db2.gz NYFNBXHGOMMVSX-SFHVURJKSA-N -1 3 453.451 1.555 50 0 biogenic JDAAHM COc1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2[O-])cc1 ZINC000020111573 555648485 /nfs/dbraw/zinc/64/84/85/555648485.db2.gz NYFNBXHGOMMVSX-SFHVURJKSA-N -1 3 453.451 1.555 50 0 biogenic JDAAHM COc1cc(OC)cc(C(=O)[N-]n2cc(C(=O)N3CCN(C)CC3)c3ccccc3c2=O)c1 ZINC000020113843 555651544 /nfs/dbraw/zinc/65/15/44/555651544.db2.gz QCRPMSQXCZXKGI-UHFFFAOYSA-N -1 3 450.495 1.790 50 0 JDAAHM O=C([N-]n1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000010251321 555660900 /nfs/dbraw/zinc/66/09/00/555660900.db2.gz MYQQCLHEFOYNRF-UHFFFAOYSA-N -1 3 464.507 1.751 50 0 JDAAHM CCCCn1c2nc(COC(=O)c3sccc3S(=O)(=O)[N-]C3CC3)n(CC)c2c(=O)[nH]c1=O ZINC000010487055 555720567 /nfs/dbraw/zinc/72/05/67/555720567.db2.gz QZKYZPBTPFSBOE-UHFFFAOYSA-N -1 3 495.583 1.566 50 0 JDAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000014171521 555722952 /nfs/dbraw/zinc/72/29/52/555722952.db2.gz MFPLGBVYRUJCAX-UHFFFAOYSA-N -1 3 468.491 1.790 50 0 JDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2cnn(-c3ccccc3)c2)c(=O)[n-]c1=O ZINC000014199393 555731102 /nfs/dbraw/zinc/73/11/02/555731102.db2.gz DMUMZBUVFPYNGU-UHFFFAOYSA-N -1 3 474.521 1.727 50 0 JDAAHM COc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000020280449 555751274 /nfs/dbraw/zinc/75/12/74/555751274.db2.gz VFVMNJVVIFZMTC-UHFFFAOYSA-N -1 3 474.495 1.223 50 0 JDAAHM Cc1cc([N-]C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)on1 ZINC000011000290 555751913 /nfs/dbraw/zinc/75/19/13/555751913.db2.gz QYXUFYUWHZKCOF-QLFBSQMISA-N -1 3 451.501 1.965 50 0 JDAAHM Cc1cc([N-]C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)on1 ZINC000011000321 555751981 /nfs/dbraw/zinc/75/19/81/555751981.db2.gz QYXUFYUWHZKCOF-KFWWJZLASA-N -1 3 451.501 1.965 50 0 JDAAHM CCn1nc(C(=O)N(Cc2ccccc2)c2c(N)n(CCOC)c(=O)[n-]c2=O)c2ccccc2c1=O ZINC000014506291 555815538 /nfs/dbraw/zinc/81/55/38/555815538.db2.gz FAZQDVWUCJBLBE-UHFFFAOYSA-N -1 3 490.520 1.342 50 0 JDAAHM Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000011906627 555854579 /nfs/dbraw/zinc/85/45/79/555854579.db2.gz SQWJSCCUJCUZNF-UHFFFAOYSA-N -1 3 473.598 1.682 50 0 JDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)c(=O)[n-]c1=O ZINC000015192188 555883555 /nfs/dbraw/zinc/88/35/55/555883555.db2.gz KRXWUZZQKSUEMC-UHFFFAOYSA-N -1 3 493.499 1.640 50 0 JDAAHM O=S(=O)([N-]CCNS(=O)(=O)c1cccc2nonc21)c1cc(Cl)ccc1Cl ZINC000012322422 555952402 /nfs/dbraw/zinc/95/24/02/555952402.db2.gz PSFYBDRMKGPBQN-UHFFFAOYSA-N -1 3 451.313 1.786 50 0 JDAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)NCCNC(=O)c1ccco1 ZINC000022901826 555964766 /nfs/dbraw/zinc/96/47/66/555964766.db2.gz XZQZFXPMRDJIOD-OAHLLOKOSA-N -1 3 451.530 1.133 50 0 JDAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)NCCNC(=O)c1ccco1 ZINC000022901830 555964836 /nfs/dbraw/zinc/96/48/36/555964836.db2.gz XZQZFXPMRDJIOD-HNNXBMFYSA-N -1 3 451.530 1.133 50 0 JDAAHM CC(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)cc1 ZINC000012391360 555974626 /nfs/dbraw/zinc/97/46/26/555974626.db2.gz WYUVJFGDLUZOEO-INIZCTEOSA-N -1 3 452.515 1.660 50 0 JDAAHM CS(=O)(=O)c1ccc(F)c([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 ZINC000023075486 556004867 /nfs/dbraw/zinc/00/48/67/556004867.db2.gz TXWGYRMHOULFLS-UHFFFAOYSA-N -1 3 462.546 1.815 50 0 JDAAHM CC(C)CN1CCO[C@@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1 ZINC000023103958 556008235 /nfs/dbraw/zinc/00/82/35/556008235.db2.gz HUUHZWDOEXUSAQ-SFHVURJKSA-N -1 3 487.582 1.744 50 0 JDAAHM CN1CCN(c2ccc(C(F)(F)F)cc2[N-]S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 ZINC000012552062 556034211 /nfs/dbraw/zinc/03/42/11/556034211.db2.gz YJKLCVDPQYOAME-UHFFFAOYSA-N -1 3 478.518 1.905 50 0 JDAAHM CC[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)C1=O ZINC000023881530 556097779 /nfs/dbraw/zinc/09/77/79/556097779.db2.gz VFFLQDWRCKNLCS-WZONZLPQSA-N -1 3 486.550 1.646 50 0 JDAAHM CC[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)C1=O ZINC000023881517 556097920 /nfs/dbraw/zinc/09/79/20/556097920.db2.gz VFFLQDWRCKNLCS-MBSDFSHPSA-N -1 3 486.550 1.646 50 0 JDAAHM CC(C)[C@@H](OC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F)C(=O)NC(N)=O ZINC000012908096 556127106 /nfs/dbraw/zinc/12/71/06/556127106.db2.gz BRHUFESZNCKVMP-FUHWJXTLSA-N -1 3 465.503 1.478 50 0 JDAAHM CC(C)[C@H](OC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F)C(=O)NC(N)=O ZINC000012908091 556127156 /nfs/dbraw/zinc/12/71/56/556127156.db2.gz BRHUFESZNCKVMP-AEFFLSMTSA-N -1 3 465.503 1.478 50 0 JDAAHM COc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2OC)c1 ZINC000016960658 556191186 /nfs/dbraw/zinc/19/11/86/556191186.db2.gz AUEPDRICRWNRJC-UHFFFAOYSA-N -1 3 494.533 1.983 50 0 JDAAHM COc1cc(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc(OC)c1OC ZINC000016995176 556198962 /nfs/dbraw/zinc/19/89/62/556198962.db2.gz HBLVQWDMEANEJB-FQEVSTJZSA-N -1 3 464.478 1.974 50 0 biogenic JDAAHM COc1cc(-n2c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc(OC)c1OC ZINC000016995176 556198963 /nfs/dbraw/zinc/19/89/63/556198963.db2.gz HBLVQWDMEANEJB-FQEVSTJZSA-N -1 3 464.478 1.974 50 0 biogenic JDAAHM Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)[N-]N1C(=O)NC2(CCC(C)CC2)C1=O ZINC000013056098 556250716 /nfs/dbraw/zinc/25/07/16/556250716.db2.gz ZRZQDLYKAPGKQR-UHFFFAOYSA-N -1 3 464.544 1.161 50 0 JDAAHM 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CC(C)CCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1[O-] ZINC000006296534 562937225 /nfs/dbraw/zinc/93/72/25/562937225.db2.gz IFAWFCRDBNAKFM-UHFFFAOYSA-N -1 3 463.556 1.832 50 0 JDAAHM NS(=O)(=O)c1ccc(-n2ncc3c2nc(SCC(=O)Nc2nccs2)[n-]c3=O)cc1 ZINC000008683763 562951875 /nfs/dbraw/zinc/95/18/75/562951875.db2.gz PVQVZTMQFNBAFV-UHFFFAOYSA-N -1 3 463.526 1.356 50 0 JDAAHM CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)[N-]C4=O)cc2)CC1 ZINC000008683923 562951930 /nfs/dbraw/zinc/95/19/30/562951930.db2.gz FQIAIFNIDXAKHN-UHFFFAOYSA-N -1 3 486.506 1.285 50 0 JDAAHM Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)NC[C@H]3CCCO3)c2)cc1 ZINC000065025164 569650393 /nfs/dbraw/zinc/65/03/93/569650393.db2.gz WCPURLCSKZYPPA-GOSISDBHSA-N -1 3 459.572 1.509 50 0 JDAAHM COc1ccc(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)NC[C@H]3CCCO3)c2)cc1 ZINC000065025120 569650414 /nfs/dbraw/zinc/65/04/14/569650414.db2.gz KVLMTRWMUSBVST-GOSISDBHSA-N -1 3 475.571 1.209 50 0 JDAAHM COCCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(C)c(C)c2)cnc1N1CCNCC1 ZINC000065025240 569650566 /nfs/dbraw/zinc/65/05/66/569650566.db2.gz AEWWTIVHGOHFNL-UHFFFAOYSA-N -1 3 461.588 1.675 50 0 JDAAHM COCCCNC(=O)c1cc([N-]S(=O)(=O)c2cccc(OC)c2)cnc1N1CCNCC1 ZINC000065025324 569650766 /nfs/dbraw/zinc/65/07/66/569650766.db2.gz FJBPPRJHDHYPCT-UHFFFAOYSA-N -1 3 463.560 1.067 50 0 JDAAHM CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(N4C(=O)C(C)(C)CS4(=O)=O)cc3)cc2)CC1 ZINC000035626984 569705707 /nfs/dbraw/zinc/70/57/07/569705707.db2.gz JSBWXFHFQWHDGQ-UHFFFAOYSA-N -1 3 492.623 1.942 50 0 JDAAHM O=c1occ(CN2CCc3ccccc3C2)c([O-])c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000079493820 569707584 /nfs/dbraw/zinc/70/75/84/569707584.db2.gz AZUUPOIRXYPGCV-OAQYLSRUSA-N -1 3 473.595 1.208 50 0 JDAAHM O=C(C1CC1)N1CCCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000035926596 569729894 /nfs/dbraw/zinc/72/98/94/569729894.db2.gz MYMVXGIGWPXTOG-UHFFFAOYSA-N -1 3 464.614 1.579 50 0 JDAAHM COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(C)Cc2nc3ccsc3c(=O)[n-]2)c1 ZINC000095947822 569731185 /nfs/dbraw/zinc/73/11/85/569731185.db2.gz XPBIYAOAWOXIJZ-UHFFFAOYSA-N -1 3 451.482 1.379 50 0 JDAAHM COCc1cc(=O)c([O-])c([C@@H](CC(=O)N2CCOCC2)c2cc(OC)c3c(c2)OCCO3)o1 ZINC000096222190 569739469 /nfs/dbraw/zinc/73/94/69/569739469.db2.gz LZELDZPHDUMWDL-INIZCTEOSA-N -1 3 461.467 1.652 50 0 biogenic JDAAHM NS(=O)(=O)c1ccc(NC(=O)CSc2nc3[n-]ncc3c(=O)n2-c2ccccc2)cc1 ZINC000036649106 569779760 /nfs/dbraw/zinc/77/97/60/569779760.db2.gz NKYKZPZKOWHMST-UHFFFAOYSA-N -1 3 456.509 1.487 50 0 JDAAHM NS(=O)(=O)c1ccc(NC(=O)CSc2nc3n[n-]cc3c(=O)n2-c2ccccc2)cc1 ZINC000036649106 569779761 /nfs/dbraw/zinc/77/97/61/569779761.db2.gz NKYKZPZKOWHMST-UHFFFAOYSA-N -1 3 456.509 1.487 50 0 JDAAHM NC1=C2C(=O)Oc3cc([O-])ccc3[C@@H]2[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2S1 ZINC000101374711 569794914 /nfs/dbraw/zinc/79/49/14/569794914.db2.gz CZVRAYMLVBDFAA-RYRKJORJSA-N -1 3 452.444 1.641 50 0 JDAAHM O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCC[C@@H]([C@@H]2NC(=O)[N-]C2=O)C1 ZINC000040158534 569822145 /nfs/dbraw/zinc/82/21/45/569822145.db2.gz DVZRHVFVCVZETQ-NQIIRXRSSA-N -1 3 476.599 1.631 50 0 JDAAHM CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CC[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000040159109 569822382 /nfs/dbraw/zinc/82/23/82/569822382.db2.gz GTRQXFCYJNJZAK-UHFFFAOYSA-N -1 3 481.477 1.940 50 0 JDAAHM O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)[N-]CCCN3CCOCC3)cc21 ZINC000040450519 569828593 /nfs/dbraw/zinc/82/85/93/569828593.db2.gz LRMWUUDBRMVHTH-UHFFFAOYSA-N -1 3 472.405 1.749 50 0 JDAAHM CNC(=O)c1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc([O-])ccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000107425875 569856452 /nfs/dbraw/zinc/85/64/52/569856452.db2.gz VNUCRUYLVNNXTM-BFYDXBDKSA-N -1 3 451.460 1.230 50 0 JDAAHM C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@H]([C@@H]4NC(=O)[N-]C4=O)C3)c2)C1 ZINC000109047384 569860459 /nfs/dbraw/zinc/86/04/59/569860459.db2.gz XUNWAVQVDHYGIQ-HIRMHNASSA-N -1 3 462.572 1.413 50 0 JDAAHM COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)[O-])NCCCc1ccc(O)c(OC)c1 ZINC000113835508 569862200 /nfs/dbraw/zinc/86/22/00/569862200.db2.gz YCONIUDAZOIBGP-OALUTQOASA-N -1 3 458.511 1.667 50 0 JDAAHM COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1oc(CN2CCOCC2)cc(=O)c1[O-] ZINC000217761537 569881408 /nfs/dbraw/zinc/88/14/08/569881408.db2.gz NZLGDPMKVFECNN-MRXNPFEDSA-N -1 3 463.483 1.898 50 0 biogenic JDAAHM CNC(=O)c1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc([O-])ccc5[C@H]4[C@@H]3C2=O)cc1 ZINC000226883253 570039091 /nfs/dbraw/zinc/03/90/91/570039091.db2.gz VNUCRUYLVNNXTM-YQQAZPJKSA-N -1 3 451.460 1.230 50 0 JDAAHM COC(=O)c1ccc(OC)c(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc([O-])ccc5[C@H]4[C@@H]3C2=O)c1 ZINC000226884687 570039110 /nfs/dbraw/zinc/03/91/10/570039110.db2.gz QNECBBMBNLEURK-XYJFISCASA-N -1 3 482.470 1.665 50 0 JDAAHM O=C(c1cc([N-]S(=O)(=O)Cc2ccccc2)cc(C(=O)N2CCOCC2)c1)N1CCOCC1 ZINC000001058833 194011740 /nfs/dbraw/zinc/01/17/40/194011740.db2.gz SYMHUOPFRCUQJA-UHFFFAOYSA-N -1 3 473.551 1.573 50 0 JDAAHM COc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@@](NC(=O)c2ccccc2F)(C(F)(F)F)C(=O)N3)cc1 ZINC000001901226 194153922 /nfs/dbraw/zinc/15/39/22/194153922.db2.gz NFFJNPVZCDYWLZ-FQEVSTJZSA-N -1 3 478.358 1.813 50 0 JDAAHM COc1ccc(CNC(=O)COC(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)cc1 ZINC000003243544 194249381 /nfs/dbraw/zinc/24/93/81/194249381.db2.gz XJSWOUGVXAQDPM-IBGZPJMESA-N -1 3 492.579 1.862 50 0 JDAAHM COc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@@](NC(=O)c2ccccc2OC)(C(F)(F)F)C(=O)N3)cc1 ZINC000003624309 194342774 /nfs/dbraw/zinc/34/27/74/194342774.db2.gz DGBDBWXARNJPEK-NRFANRHFSA-N -1 3 490.394 1.683 50 0 JDAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1F)c1cccs1 ZINC000003641212 194347259 /nfs/dbraw/zinc/34/72/59/194347259.db2.gz BEWARSODUHVIJR-QGZVFWFLSA-N -1 3 454.361 1.866 50 0 JDAAHM COC(=O)c1cc(NC(=O)CC[N-]S(=O)(=O)c2cccc3nonc32)cc(C(=O)OC)c1 ZINC000003665236 194356392 /nfs/dbraw/zinc/35/63/92/194356392.db2.gz HYZFTZXLXGUXNP-UHFFFAOYSA-N -1 3 462.440 1.103 50 0 JDAAHM CCOC(=O)C(C(=O)OCC)[C@]([N-]S(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F ZINC000004197377 194384019 /nfs/dbraw/zinc/38/40/19/194384019.db2.gz ZSYWQRMOGXJHLQ-INIZCTEOSA-N -1 3 455.407 1.181 50 0 JDAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000009866269 195003870 /nfs/dbraw/zinc/00/38/70/195003870.db2.gz NPPYKKBNCSMBEK-UHFFFAOYSA-N -1 3 464.478 1.686 50 0 JDAAHM CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)Nc1cccc(-n2cnnn2)c1 ZINC000012780011 195123748 /nfs/dbraw/zinc/12/37/48/195123748.db2.gz NIRODFHYDBVIHW-MRXNPFEDSA-N -1 3 450.521 1.840 50 0 JDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccc(CS(C)(=O)=O)c2)c(=O)[n-]c1=O ZINC000012859069 195158804 /nfs/dbraw/zinc/15/88/04/195158804.db2.gz CFWPCBPJHSBNRE-UHFFFAOYSA-N -1 3 486.550 1.157 50 0 JDAAHM C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)NCc1cccs1 ZINC000020822368 195229633 /nfs/dbraw/zinc/22/96/33/195229633.db2.gz RNXLCJUIPCZIQC-QLJPJBMISA-N -1 3 481.379 1.942 50 0 JDAAHM 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CNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cc(C)c(C)cc2C)c1 ZINC000033033603 524070581 /nfs/dbraw/zinc/07/05/81/524070581.db2.gz AOEWAXKQXATIGD-UHFFFAOYSA-N -1 3 487.626 1.640 50 0 JDAAHM CNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2C)c1 ZINC000033033528 524070810 /nfs/dbraw/zinc/07/08/10/524070810.db2.gz UOSGYMSBVYHQOA-UHFFFAOYSA-N -1 3 459.572 1.023 50 0 JDAAHM Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)NCc2ccco2)c1 ZINC000004057445 524137613 /nfs/dbraw/zinc/13/76/13/524137613.db2.gz SVKMVDLYAVXVTP-UHFFFAOYSA-N -1 3 452.496 1.545 50 0 JDAAHM COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)C2)cc1Cl ZINC000008594125 524594111 /nfs/dbraw/zinc/59/41/11/524594111.db2.gz JHDJWPPWAWSHGO-LLVKDONJSA-N -1 3 456.908 1.073 50 0 JDAAHM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCN(C)CC3)ccc2N2CCNCC2)cc1 ZINC000033032975 525076797 /nfs/dbraw/zinc/07/67/97/525076797.db2.gz UFJZLZZHSWALAY-UHFFFAOYSA-N -1 3 473.599 1.293 50 0 JDAAHM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NC[C@H]3CCCO3)ccc2N2CCNCC2)cc1 ZINC000033033668 525078549 /nfs/dbraw/zinc/07/85/49/525078549.db2.gz MYOVBUCTYGYNTL-LJQANCHMSA-N -1 3 474.583 1.814 50 0 JDAAHM COc1ccc(S(=O)(=O)[N-]c2cccc(-n3nnc(C(=O)N4CCOCC4)c3N)c2)cc1 ZINC000033436016 525086430 /nfs/dbraw/zinc/08/64/30/525086430.db2.gz HCABJMMPMUJWMO-UHFFFAOYSA-N -1 3 458.500 1.131 50 0 JDAAHM COc1ccc([C@@H](CNC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)N2CCOCC2)cc1 ZINC000022686943 525183160 /nfs/dbraw/zinc/18/31/60/525183160.db2.gz COLXADUWXNOABO-JOCHJYFZSA-N -1 3 485.585 1.046 50 0 JDAAHM Cc1ccccc1S(=O)(=O)[N-]c1cc(C(=O)NCCCN2CCCC2=O)ccc1N1CCNCC1 ZINC000033033752 525333111 /nfs/dbraw/zinc/33/31/11/525333111.db2.gz UJBZUGMQQRQDMW-UHFFFAOYSA-N -1 3 499.637 1.948 50 0 JDAAHM COc1ccc([C@H](CNC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)N2CCOCC2)cc1 ZINC000022686947 525355050 /nfs/dbraw/zinc/35/50/50/525355050.db2.gz COLXADUWXNOABO-QFIPXVFZSA-N -1 3 485.585 1.046 50 0 JDAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)CC(=O)N3CCCC3)ccc2N2CCNCC2)cc1 ZINC000033033186 525592398 /nfs/dbraw/zinc/59/23/98/525592398.db2.gz QTCFMJIHCISWDB-UHFFFAOYSA-N -1 3 499.637 1.900 50 0 JDAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCN(C)CC3)ccc2N2CCNCC2)cc1C ZINC000033033340 525592639 /nfs/dbraw/zinc/59/26/39/525592639.db2.gz ZMXMCPHRZVBBHO-UHFFFAOYSA-N -1 3 471.627 1.901 50 0 JDAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(OCC(=O)N3CCOCC3)cc2)c(C)c1NS(C)(=O)=O ZINC000012447429 525608223 /nfs/dbraw/zinc/60/82/23/525608223.db2.gz SUTCQQKAHIVAGF-UHFFFAOYSA-N -1 3 497.595 1.713 50 0 JDAAHM COc1cccc(-n2c(=O)[nH]c([O-])c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2=O)c1 ZINC000020410446 525741927 /nfs/dbraw/zinc/74/19/27/525741927.db2.gz ACASYHWEXCXODG-SFHVURJKSA-N -1 3 453.451 1.555 50 0 biogenic JDAAHM COc1cccc(-n2c(=O)[nH]c(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2[O-])c1 ZINC000020410446 525741935 /nfs/dbraw/zinc/74/19/35/525741935.db2.gz ACASYHWEXCXODG-SFHVURJKSA-N -1 3 453.451 1.555 50 0 biogenic JDAAHM C[C@H](OC(=O)c1cccc([N-]S(C)(=O)=O)c1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000014672052 525892382 /nfs/dbraw/zinc/89/23/82/525892382.db2.gz ZATPVBCZJMAVHB-INIZCTEOSA-N -1 3 495.579 1.137 50 0 JDAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)O[C@H](C)C(=O)NC(=O)NC2CCCCC2)cc1 ZINC000022623290 525957331 /nfs/dbraw/zinc/95/73/31/525957331.db2.gz GDNOQWXCIJJZPO-CJTWTEFWSA-N -1 3 451.545 1.975 50 0 JDAAHM O=C([C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F)N1CCN(c2ncccn2)CC1 ZINC000009396721 526519464 /nfs/dbraw/zinc/51/94/64/526519464.db2.gz VOIDMHCSXVHZEE-FQEVSTJZSA-N -1 3 469.542 1.854 50 0 JDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 ZINC000017192610 527085046 /nfs/dbraw/zinc/08/50/46/527085046.db2.gz OVTOXZHFSDKVRW-UHFFFAOYSA-N -1 3 478.490 1.694 50 0 JDAAHM O=C(NCCCN1CCCC1=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000033033745 527663015 /nfs/dbraw/zinc/66/30/15/527663015.db2.gz VXHWBBWBQLLLOM-UHFFFAOYSA-N -1 3 485.610 1.639 50 0 JDAAHM COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccccc2)c1 ZINC000002192510 554087744 /nfs/dbraw/zinc/08/77/44/554087744.db2.gz IKTZQSPXJIAYAC-HXUWFJFHSA-N -1 3 460.368 1.674 50 0 JDAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(Cl)cc1)c1cccnc1 ZINC000002192457 554087786 /nfs/dbraw/zinc/08/77/86/554087786.db2.gz SEFBCGSXMBKAHO-SFHVURJKSA-N -1 3 465.775 1.714 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2)C1 ZINC000002469217 554224902 /nfs/dbraw/zinc/22/49/02/554224902.db2.gz FWZVJKLKAJTWFX-LLVKDONJSA-N -1 3 471.333 1.174 50 0 JDAAHM Cc1sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCO)cc3)[n-]c(=O)c2c1C ZINC000002671298 554279680 /nfs/dbraw/zinc/27/96/80/554279680.db2.gz QKPCXKUCEOCTCV-UHFFFAOYSA-N -1 3 468.582 1.603 50 0 JDAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cc1 ZINC000006150626 554512138 /nfs/dbraw/zinc/51/21/38/554512138.db2.gz BUOMJECEVHFSQM-UHFFFAOYSA-N -1 3 482.522 1.182 50 0 JDAAHM COc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2)cc1 ZINC000006577230 554552484 /nfs/dbraw/zinc/55/24/84/554552484.db2.gz VGFXDQVVRJQOMN-UHFFFAOYSA-N -1 3 464.507 1.974 50 0 JDAAHM CCOc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)NC2CCCC2)cc1 ZINC000006577906 554553654 /nfs/dbraw/zinc/55/36/54/554553654.db2.gz CFWSBYACLPULST-UHFFFAOYSA-N -1 3 470.555 1.784 50 0 JDAAHM O=C([N-]N1C(=O)c2ccccc2C1=O)c1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1 ZINC000008927096 554824511 /nfs/dbraw/zinc/82/45/11/554824511.db2.gz YJRLCOZPULWLRH-UHFFFAOYSA-N -1 3 454.398 1.569 50 0 JDAAHM C[C@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCN1C(=O)c2ccccc2C1=O ZINC000009083599 554888541 /nfs/dbraw/zinc/88/85/41/554888541.db2.gz CUAGZPQTUDWAKO-MGPLVRAMSA-N -1 3 487.317 1.818 50 0 JDAAHM C[C@@H](O)[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCN1C(=O)c2ccccc2C1=O ZINC000009083597 554888555 /nfs/dbraw/zinc/88/85/55/554888555.db2.gz CUAGZPQTUDWAKO-HWPZZCPQSA-N -1 3 487.317 1.818 50 0 JDAAHM COc1ccc(C(=O)[N-]N2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1S(=O)(=O)N1CCCC1 ZINC000009170108 554953428 /nfs/dbraw/zinc/95/34/28/554953428.db2.gz OSWAXJCOAHPHOX-QFIPXVFZSA-N -1 3 472.523 1.592 50 0 JDAAHM Cn1c(=O)c(C(=O)CSc2n[n-]c(-c3cccs3)n2)c(N)n(Cc2ccccc2)c1=O ZINC000009223635 554993988 /nfs/dbraw/zinc/99/39/88/554993988.db2.gz QBJYOONEWYFJPG-UHFFFAOYSA-N -1 3 454.537 1.999 50 0 JDAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])[nH]c(=O)n(-c2cc(OC)ccc2OC)c1=O ZINC000009332239 555101375 /nfs/dbraw/zinc/10/13/75/555101375.db2.gz HOEPXKXFPLXXRX-OAQYLSRUSA-N -1 3 464.478 1.974 50 0 biogenic JDAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(-c2cc(OC)ccc2OC)c1[O-] ZINC000009332239 555101376 /nfs/dbraw/zinc/10/13/76/555101376.db2.gz HOEPXKXFPLXXRX-OAQYLSRUSA-N -1 3 464.478 1.974 50 0 biogenic JDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(F)cc1)NCc1ccco1 ZINC000009382046 555145886 /nfs/dbraw/zinc/14/58/86/555145886.db2.gz UKOZYGUNMHLWNL-UHFFFAOYSA-N -1 3 456.459 1.375 50 0 JDAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009446144 555218997 /nfs/dbraw/zinc/21/89/97/555218997.db2.gz DVBJCMPWSZVWDZ-UHFFFAOYSA-N -1 3 492.557 1.766 50 0 JDAAHM O=C(Nc1nnc(SCc2ccc(Cl)cc2)[n-]1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000009490968 555267363 /nfs/dbraw/zinc/26/73/63/555267363.db2.gz JMIJAURXHDWGGI-CYBMUJFWSA-N -1 3 482.975 1.854 50 0 JDAAHM O=C(Nc1nc(SCc2ccc(Cl)cc2)n[n-]1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000009490968 555267365 /nfs/dbraw/zinc/26/73/65/555267365.db2.gz JMIJAURXHDWGGI-CYBMUJFWSA-N -1 3 482.975 1.854 50 0 JDAAHM O=C(Nc1n[n-]c(SCc2ccc(Cl)cc2)n1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000009490968 555267367 /nfs/dbraw/zinc/26/73/67/555267367.db2.gz JMIJAURXHDWGGI-CYBMUJFWSA-N -1 3 482.975 1.854 50 0 JDAAHM NS(=O)(=O)c1ccc(CNC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2ccccc2F)cc1 ZINC000009509565 555297416 /nfs/dbraw/zinc/29/74/16/555297416.db2.gz UAKXCMFWOBLXDN-FQEVSTJZSA-N -1 3 491.566 1.679 50 0 JDAAHM CCOC(=O)N1CCN(C(=O)CSc2nc3c(cnn3-c3ccc(C)cc3)c(=O)[n-]2)CC1 ZINC000013144041 555341309 /nfs/dbraw/zinc/34/13/09/555341309.db2.gz NDLADBRVBOGBPF-UHFFFAOYSA-N -1 3 456.528 1.810 50 0 JDAAHM CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3c(C)[nH]c4ncnn4c3=O)c21 ZINC000009560717 555357991 /nfs/dbraw/zinc/35/79/91/555357991.db2.gz BBYHUQKOBULAJM-UHFFFAOYSA-N -1 3 467.305 1.611 50 0 JDAAHM CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000013521456 555485882 /nfs/dbraw/zinc/48/58/82/555485882.db2.gz UFEDXFVEGMDJHH-UHFFFAOYSA-N -1 3 472.523 1.913 50 0 JDAAHM COc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000013521421 555485928 /nfs/dbraw/zinc/48/59/28/555485928.db2.gz IBGMNCLYPLWJSD-UHFFFAOYSA-N -1 3 458.496 1.523 50 0 JDAAHM O=C(COC(=O)c1cc(=O)[n-]c(=O)[nH]1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000013524165 555486739 /nfs/dbraw/zinc/48/67/39/555486739.db2.gz ODNRUNVTKXDXRK-UHFFFAOYSA-N -1 3 484.918 1.077 50 0 JDAAHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3ccc4c(c3)OCCO4)[n-]c2=O)cc1 ZINC000009808642 555519739 /nfs/dbraw/zinc/51/97/39/555519739.db2.gz NDIUCZJIEDLSKK-UHFFFAOYSA-N -1 3 466.479 1.990 50 0 JDAAHM COc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@@](NC(=O)c2cccnc2)(C(F)(F)F)C(=O)N3)cc1 ZINC000020069597 555626530 /nfs/dbraw/zinc/62/65/30/555626530.db2.gz QODGGIUYWIEJAK-IBGZPJMESA-N -1 3 461.356 1.069 50 0 JDAAHM CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(C[N-]S(=O)(=O)c2ccc(F)c(F)c2F)cc1 ZINC000010213058 555646532 /nfs/dbraw/zinc/64/65/32/555646532.db2.gz ZNJFCJJSHRDKOG-JTQLQIEISA-N -1 3 473.429 1.583 50 0 JDAAHM CS(=O)(=O)[N-]c1cc2ncn(CCc3ccccc3)c2c(C(=O)NCCN2CCOCC2)c1 ZINC000020149297 555665130 /nfs/dbraw/zinc/66/51/30/555665130.db2.gz PYHZGZHEYCJZMA-UHFFFAOYSA-N -1 3 471.583 1.713 50 0 JDAAHM O=C(C[N-]S(=O)(=O)c1ccccc1F)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000014242024 555743773 /nfs/dbraw/zinc/74/37/73/555743773.db2.gz KOAXEKAXAQVAIK-UHFFFAOYSA-N -1 3 498.554 1.705 50 0 JDAAHM COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000020280466 555751470 /nfs/dbraw/zinc/75/14/70/555751470.db2.gz ZSEIZEDQVKDSNQ-UHFFFAOYSA-N -1 3 472.523 1.831 50 0 JDAAHM Cc1cc(C)cc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)c1 ZINC000020280535 555751484 /nfs/dbraw/zinc/75/14/84/555751484.db2.gz PZSVNOALBMWLTI-UHFFFAOYSA-N -1 3 460.487 1.962 50 0 JDAAHM Cc1cc(C)cc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)c1 ZINC000020280529 555751521 /nfs/dbraw/zinc/75/15/21/555751521.db2.gz ISYQDYBSDXROQY-UHFFFAOYSA-N -1 3 462.553 1.562 50 0 JDAAHM O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011451870 555781795 /nfs/dbraw/zinc/78/17/95/555781795.db2.gz ASLYCNSGFDJHSD-UHFFFAOYSA-N -1 3 488.591 1.967 50 0 JDAAHM CCOC(=O)c1cnc(SCC(=O)[N-]n2c(C)nc3sc4c(c3c2=O)CCC4)nc1N ZINC000020557748 555809178 /nfs/dbraw/zinc/80/91/78/555809178.db2.gz TUDMMWGOTURADA-UHFFFAOYSA-N -1 3 460.541 1.666 50 0 JDAAHM CCOC(=O)N1CCN(Cc2ccc(OC[C@H]3CCCN(C(=O)c4cc(=O)[n-]c(=O)[nH]4)C3)cc2)CC1 ZINC000015066966 555867057 /nfs/dbraw/zinc/86/70/57/555867057.db2.gz KYHCJTSPICCNHR-IBGZPJMESA-N -1 3 499.568 1.681 50 0 JDAAHM COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000012139978 555916545 /nfs/dbraw/zinc/91/65/45/555916545.db2.gz QGUCOVLTRVXWDP-UHFFFAOYSA-N -1 3 461.496 1.106 50 0 JDAAHM COc1cc(C(c2oc(CO)cc(=O)c2[O-])c2oc(CO)cc(=O)c2O)cc(OC)c1OC ZINC000012292349 555949379 /nfs/dbraw/zinc/94/93/79/555949379.db2.gz FWMZIACNMHIHCG-UHFFFAOYSA-N -1 3 462.407 1.195 50 0 biogenic JDAAHM O=S(=O)([N-]CCNS(=O)(=O)c1ccc(Br)cc1)c1cccc2nonc21 ZINC000012322751 555952485 /nfs/dbraw/zinc/95/24/85/555952485.db2.gz BVCGKERVSIDXDY-UHFFFAOYSA-N -1 3 461.319 1.242 50 0 JDAAHM O=C(COc1ccc(Cl)cc1S(=O)(=O)[N-]CCOc1ccccc1)N1CCOCC1 ZINC000012376795 555964712 /nfs/dbraw/zinc/96/47/12/555964712.db2.gz PUFNAJVODUFUHZ-UHFFFAOYSA-N -1 3 454.932 1.935 50 0 JDAAHM COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000015944078 556080105 /nfs/dbraw/zinc/08/01/05/556080105.db2.gz QJLIIRPTJWMLMS-UHFFFAOYSA-N -1 3 480.449 1.492 50 0 JDAAHM CC[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)C1=O ZINC000023881522 556097887 /nfs/dbraw/zinc/09/78/87/556097887.db2.gz VFFLQDWRCKNLCS-FDDCHVKYSA-N -1 3 486.550 1.646 50 0 JDAAHM Cc1nn2c(nnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)[n-]c1=O ZINC000015981478 556099969 /nfs/dbraw/zinc/09/99/69/556099969.db2.gz CHIMAYCAPZDUDO-UHFFFAOYSA-N -1 3 477.572 1.829 50 0 JDAAHM CCOC(=O)N1CCC[C@@H](C(=O)N(Cc2ccccc2)c2c(N)n(CCOC)c(=O)[n-]c2=O)C1 ZINC000012982184 556175477 /nfs/dbraw/zinc/17/54/77/556175477.db2.gz SDTSASLIQGSXEF-QGZVFWFLSA-N -1 3 473.530 1.167 50 0 JDAAHM COc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccc(OC)cc2)cc1 ZINC000016954098 556185128 /nfs/dbraw/zinc/18/51/28/556185128.db2.gz YQKWYNSEKJNSKM-UHFFFAOYSA-N -1 3 494.533 1.983 50 0 JDAAHM COc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccccc2)cc1 ZINC000016954107 556185338 /nfs/dbraw/zinc/18/53/38/556185338.db2.gz WGROTBZKBQPARX-UHFFFAOYSA-N -1 3 464.507 1.974 50 0 JDAAHM COc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)NC2CCCCC2)cc1 ZINC000016954978 556186480 /nfs/dbraw/zinc/18/64/80/556186480.db2.gz HZDZFGFSLQYOEI-UHFFFAOYSA-N -1 3 470.555 1.784 50 0 JDAAHM COc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccccc2)c1 ZINC000016960442 556190921 /nfs/dbraw/zinc/19/09/21/556190921.db2.gz UORHEGVSBGMGEW-UHFFFAOYSA-N -1 3 464.507 1.974 50 0 JDAAHM COc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)NCc2ccccc2)c1 ZINC000016960626 556191167 /nfs/dbraw/zinc/19/11/67/556191167.db2.gz GSAOWCLWRZMKFY-UHFFFAOYSA-N -1 3 478.534 1.652 50 0 JDAAHM COC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000012999493 556192190 /nfs/dbraw/zinc/19/21/90/556192190.db2.gz JNQSNXHSKWQWCQ-UHFFFAOYSA-N -1 3 466.541 1.380 50 0 JDAAHM CC1CCC2(CC1)NC(=O)N([N-]C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C2=O ZINC000013015051 556206288 /nfs/dbraw/zinc/20/62/88/556206288.db2.gz LGUAQGGMRLNREY-UHFFFAOYSA-N -1 3 477.587 1.683 50 0 JDAAHM COc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2nnc(C)s2)cc1 ZINC000017144282 556225721 /nfs/dbraw/zinc/22/57/21/556225721.db2.gz RCPHYMQQZQETJN-UHFFFAOYSA-N -1 3 486.539 1.134 50 0 JDAAHM Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)c([N-]S(C)(=O)=O)c2)C1 ZINC000025670442 556229086 /nfs/dbraw/zinc/22/90/86/556229086.db2.gz ZWFPKIIKZFXXBZ-CYBMUJFWSA-N -1 3 474.536 1.841 50 0 JDAAHM CCOc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)N2CCC(C)CC2)cc1 ZINC000017315126 556256712 /nfs/dbraw/zinc/25/67/12/556256712.db2.gz GESCLYKDABHOPO-UHFFFAOYSA-N -1 3 484.582 1.984 50 0 JDAAHM CNC(=O)CN1CCC([N-]S(=O)(=O)c2cc(Br)ccc2Br)CC1 ZINC000026975913 556267867 /nfs/dbraw/zinc/26/78/67/556267867.db2.gz AHRDHBZLYNSBLV-UHFFFAOYSA-N -1 3 469.199 1.700 50 0 JDAAHM C[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O ZINC000013114578 556319784 /nfs/dbraw/zinc/31/97/84/556319784.db2.gz WEXFDKATTBPDOG-QFIPXVFZSA-N -1 3 456.524 1.973 50 0 JDAAHM CCCn1c(=O)[n-]nc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000018523918 556322194 /nfs/dbraw/zinc/32/21/94/556322194.db2.gz MKCKCXXGORLCSN-UHFFFAOYSA-N -1 3 465.601 1.508 50 0 JDAAHM CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[n-]1 ZINC000013117522 556327803 /nfs/dbraw/zinc/32/78/03/556327803.db2.gz NSRHXWHVQFVNQW-OAHLLOKOSA-N -1 3 460.581 1.777 50 0 JDAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000019077389 556328724 /nfs/dbraw/zinc/32/87/24/556328724.db2.gz UVDBXQWAPQMPBV-QGZVFWFLSA-N -1 3 497.624 1.001 50 0 JDAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCC(=O)OC)c3c2)cc1 ZINC000030592845 556368241 /nfs/dbraw/zinc/36/82/41/556368241.db2.gz RLNVNUGZDYXXPA-UHFFFAOYSA-N -1 3 459.480 1.630 50 0 JDAAHM NC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2cccc4ccccc42)CC(=O)N3)CC1 ZINC000019819012 556387073 /nfs/dbraw/zinc/38/70/73/556387073.db2.gz UNCKOGPOCAOAKE-MRXNPFEDSA-N -1 3 460.494 1.689 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C1 ZINC000031806832 556404970 /nfs/dbraw/zinc/40/49/70/556404970.db2.gz JRQMFXVMFYHXOK-NSHDSACASA-N -1 3 460.434 1.430 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCc2ccc(Cl)cc2Cl)C1 ZINC000031807052 556405105 /nfs/dbraw/zinc/40/51/05/556405105.db2.gz XQYZYKMFMKAEIE-CYBMUJFWSA-N -1 3 489.381 1.438 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)C1 ZINC000031807591 556405203 /nfs/dbraw/zinc/40/52/03/556405203.db2.gz GYFXJXJFPLFVTJ-SFHVURJKSA-N -1 3 498.561 1.990 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C1 ZINC000031807641 556405312 /nfs/dbraw/zinc/40/53/12/556405312.db2.gz VBNGNXQFJBTRSI-NSHDSACASA-N -1 3 460.434 1.430 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C1 ZINC000031807636 556405359 /nfs/dbraw/zinc/40/53/59/556405359.db2.gz VBNGNXQFJBTRSI-LLVKDONJSA-N -1 3 460.434 1.430 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2Br)C1 ZINC000031808374 556405619 /nfs/dbraw/zinc/40/56/19/556405619.db2.gz ZQXCOVXWMMQTPY-LLVKDONJSA-N -1 3 471.333 1.174 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(Cl)cc2Cl)C1 ZINC000031810441 556406119 /nfs/dbraw/zinc/40/61/19/556406119.db2.gz MPXFMOKASLHYJL-GFCCVEGCSA-N -1 3 475.354 1.396 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2F)C1 ZINC000031810690 556406135 /nfs/dbraw/zinc/40/61/35/556406135.db2.gz NUFNJMVDXIIREP-SNVBAGLBSA-N -1 3 489.323 1.313 50 0 JDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cc2F)C1 ZINC000031810695 556406189 /nfs/dbraw/zinc/40/61/89/556406189.db2.gz NUFNJMVDXIIREP-JTQLQIEISA-N -1 3 489.323 1.313 50 0 JDAAHM COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)C1 ZINC000031810671 556406204 /nfs/dbraw/zinc/40/62/04/556406204.db2.gz PWSNEGVIZISUJP-NSHDSACASA-N -1 3 456.908 1.073 50 0 JDAAHM COc1ccccc1[C@@H](NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O)c1nccn1C ZINC000032893088 556524526 /nfs/dbraw/zinc/52/45/26/556524526.db2.gz WJUYJPRRLNHGOI-OAQYLSRUSA-N -1 3 466.542 1.495 50 0 JDAAHM CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CNC(=O)c2c[n-]c3ccccc3c2=O)cc1 ZINC000032928492 556545180 /nfs/dbraw/zinc/54/51/80/556545180.db2.gz ITNYXOJNXLGLRG-ZDUSSCGKSA-N -1 3 450.451 1.787 50 0 JDAAHM CCS(=O)(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3F)c[nH]2)CC1 ZINC000032932577 556547846 /nfs/dbraw/zinc/54/78/46/556547846.db2.gz DJRFORXGACBICI-UHFFFAOYSA-N -1 3 458.537 1.499 50 0 JDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)NCCN1C(=O)SC(=Cc2ccccc2)C1=O ZINC000002658790 562925822 /nfs/dbraw/zinc/92/58/22/562925822.db2.gz PMQLEMJUQROYSR-ATVHPVEESA-N -1 3 450.476 1.543 50 0 JDAAHM COC(CNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(F)cc3)cc2c1[O-])OC ZINC000006181369 562936962 /nfs/dbraw/zinc/93/69/62/562936962.db2.gz RZRJAMNSLSWDQM-UHFFFAOYSA-N -1 3 463.487 1.841 50 0 JDAAHM CCn1c(=O)[n-]c(=O)c2c(C(=O)N3CCN(C(=O)c4ccc5[nH]cnc5c4)CC3)cc(C(C)C)nc21 ZINC000062577243 569611563 /nfs/dbraw/zinc/61/15/63/569611563.db2.gz ZDYQIPPXCKUXOH-UHFFFAOYSA-N -1 3 489.536 1.703 50 0 JDAAHM CN(C)CCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3F)c(C(=O)[O-])c2)CC1 ZINC000064589554 569621007 /nfs/dbraw/zinc/62/10/07/569621007.db2.gz DPKUSNFWGGIVAR-UHFFFAOYSA-N -1 3 471.533 1.576 50 0 JDAAHM Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)NC[C@@H]3CCCO3)c2)cc1C ZINC000065025228 569650518 /nfs/dbraw/zinc/65/05/18/569650518.db2.gz QKSZJPBHFBSWAK-IBGZPJMESA-N -1 3 473.599 1.818 50 0 JDAAHM O=C(c1nc(-c2csc(S(=O)(=O)[N-]Cc3ccc4c(c3)OCO4)c2)no1)N1CCOCC1 ZINC000065097524 569661326 /nfs/dbraw/zinc/66/13/26/569661326.db2.gz KMMTYFMZEFQBLV-UHFFFAOYSA-N -1 3 478.508 1.478 50 0 JDAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCN(CC(=O)NC4CC4)CC3)c2)cc1 ZINC000035325290 569680679 /nfs/dbraw/zinc/68/06/79/569680679.db2.gz LXBYBJNUYBUNLU-UHFFFAOYSA-N -1 3 486.594 1.841 50 0 JDAAHM O=c1occ(CN2CCc3ccccc3C2)c([O-])c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000079493824 569707552 /nfs/dbraw/zinc/70/75/52/569707552.db2.gz AZUUPOIRXYPGCV-NRFANRHFSA-N -1 3 473.595 1.208 50 0 JDAAHM O=C(Cn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccccc3F)ccc21)N1CCOCC1 ZINC000085651731 569713463 /nfs/dbraw/zinc/71/34/63/569713463.db2.gz HXRTVFQGFGINNB-UHFFFAOYSA-N -1 3 451.501 1.862 50 0 JDAAHM CCC(=O)N1CCCN(c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)[n-]2)CC1 ZINC000035926367 569729504 /nfs/dbraw/zinc/72/95/04/569729504.db2.gz HPKLGBLSSVYSEB-UHFFFAOYSA-N -1 3 482.585 1.265 50 0 JDAAHM COc1cc(OC)c(C(c2oc(CO)cc(=O)c2[O-])c2oc(CO)cc(=O)c2O)cc1OC ZINC000096114122 569733228 /nfs/dbraw/zinc/73/32/28/569733228.db2.gz DFAPBQSXSCNIPS-UHFFFAOYSA-N -1 3 462.407 1.195 50 0 biogenic JDAAHM COc1ccc(CN2CCN(Cc3c([O-])c(CN4CCOCC4)coc3=O)CC2)c(OC)c1OC ZINC000101374847 569794897 /nfs/dbraw/zinc/79/48/97/569794897.db2.gz AFWITRZALHEQOP-UHFFFAOYSA-N -1 3 489.569 1.521 50 0 JDAAHM O=c1occ(CN2CCOCC2)c([O-])c1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000101409680 569797096 /nfs/dbraw/zinc/79/70/96/569797096.db2.gz QYUSZEZEPSINCY-UHFFFAOYSA-N -1 3 454.449 1.914 50 0 JDAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 ZINC000040145906 569817902 /nfs/dbraw/zinc/81/79/02/569817902.db2.gz QSEAUFMSYRADMB-UHFFFAOYSA-N -1 3 459.506 1.887 50 0 JDAAHM COc1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc([O-])ccc5[C@@H]4[C@@H]3C2=O)cc1OC ZINC000107166106 569856239 /nfs/dbraw/zinc/85/62/39/569856239.db2.gz XCAGESCLQNEERK-SOLBZPMBSA-N -1 3 454.460 1.887 50 0 JDAAHM COc1cc(OC)cc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc([O-])ccc5[C@@H]4[C@@H]3C2=O)c1 ZINC000107427579 569856461 /nfs/dbraw/zinc/85/64/61/569856461.db2.gz GPLSOXZLBIFSLX-SOLBZPMBSA-N -1 3 454.460 1.887 50 0 JDAAHM COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1oc(CN2CCOCC2)cc(=O)c1[O-] ZINC000217645472 569880776 /nfs/dbraw/zinc/88/07/76/569880776.db2.gz ICEVTJAMBZMBQR-MRXNPFEDSA-N -1 3 461.467 1.652 50 0 biogenic JDAAHM COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1oc(CN2CCOCC2)cc(=O)c1[O-] ZINC000217645557 569880778 /nfs/dbraw/zinc/88/07/78/569880778.db2.gz ICEVTJAMBZMBQR-INIZCTEOSA-N -1 3 461.467 1.652 50 0 biogenic JDAAHM COc1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc([O-])ccc5[C@H]4[C@@H]3C2=O)cc1OC ZINC000226896656 570039234 /nfs/dbraw/zinc/03/92/34/570039234.db2.gz XCAGESCLQNEERK-XYJFISCASA-N -1 3 454.460 1.887 50 0 JDAAHM COc1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc([O-])ccc5[C@H]4[C@H]3C2=O)cc1OC ZINC000245312794 570063921 /nfs/dbraw/zinc/06/39/21/570063921.db2.gz XCAGESCLQNEERK-LZLYRXPVSA-N -1 3 454.460 1.887 50 0 JDAAHM