smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCC(N2CCC[C@H]2c2nc(-c3ccc(-c4ccncc4)nc3)no2)CC1 ZINC000049155471 291231814 /nfs/dbraw/zinc/23/18/14/291231814.db2.gz SGXDSVWJUWADPH-NRFANRHFSA-N 0 1 418.501 3.341 40 0 biogenic,in-vitro HGABMN COc1ccc(CN2C[C@@H]3CN(C(=O)c4ccc(F)cc4)CCN3C(C)(C)C2)cc1 ZINC000253405363 291240195 /nfs/dbraw/zinc/24/01/95/291240195.db2.gz SEMKPEXIAGRAKY-OAQYLSRUSA-N 0 1 411.521 3.255 40 0 biogenic,in-vitro HGABMN COc1ccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3C(=O)c3cccs3)n2)cc1 ZINC000015675970 291239738 /nfs/dbraw/zinc/23/97/38/291239738.db2.gz RAMWFUZMOZBXBS-INIZCTEOSA-N 0 1 407.455 3.470 40 0 biogenic,in-vitro HGABMN Cn1ccnc1[C@H](O)c1cccc(F)c1N1CCN(CCCc2ccccc2)CC1 ZINC000012143388 132354937 /nfs/dbraw/zinc/35/49/37/132354937.db2.gz PNYCRMJRMLGCGU-HSZRJFAPSA-N 0 1 408.521 3.396 40 0 HGABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2Cl)cc1 ZINC000408547927 557370432 /nfs/dbraw/zinc/37/04/32/557370432.db2.gz OPVSBLLNDCPXEF-INIZCTEOSA-N 0 1 408.907 3.358 40 0 HGABMN CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCCCC1 ZINC000408623742 557551310 /nfs/dbraw/zinc/55/13/10/557551310.db2.gz SROAGGOBFKRGCJ-UHFFFAOYSA-N 0 1 415.515 3.327 40 0 HGABMN Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1cccc(F)c1 ZINC000006235905 557695300 /nfs/dbraw/zinc/69/53/00/557695300.db2.gz QXKVVJUOTXKTFT-VXLYETTFSA-N 0 1 407.401 3.488 40 0 HGABMN O=C1Nc2ccccc2[C@@]12[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]1[C@@H]1CCCN12 ZINC000009012096 557819117 /nfs/dbraw/zinc/81/91/17/557819117.db2.gz MKPIBSLBSTYPPT-OYSWMMLKSA-N 0 1 423.472 3.271 40 0 HGABMN Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 ZINC000020458279 558371177 /nfs/dbraw/zinc/37/11/77/558371177.db2.gz JZYWFLOOEJKCTP-UHFFFAOYSA-N 0 1 410.499 3.384 40 0 HGABMN COC(=O)c1ccc(CN2CCc3[nH]c4cc(-c5ccoc5C)nn4c(=O)c3C2)cc1 ZINC000012667142 558445404 /nfs/dbraw/zinc/44/54/04/558445404.db2.gz BCAZQRBILROASC-UHFFFAOYSA-N 0 1 418.453 3.348 40 0 HGABMN Cc1occc1-c1cc2[nH]c3c(c(=O)n2n1)CN(Cc1ccc2c(c1)CCO2)CC3 ZINC000012667245 558445429 /nfs/dbraw/zinc/44/54/29/558445429.db2.gz RBCGEOFCWNQKJD-UHFFFAOYSA-N 0 1 402.454 3.497 40 0 HGABMN O=C(NCCC[NH+]1CCCCC1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000013669208 558560925 /nfs/dbraw/zinc/56/09/25/558560925.db2.gz TWTZIIHYKCDHPV-UHFFFAOYSA-N 0 1 401.532 3.093 40 0 HGABMN Cc1nc(N2CCOCC2)sc1C(=O)N[C@@H](CN1CCCCC1)c1ccccc1 ZINC000036752358 558802859 /nfs/dbraw/zinc/80/28/59/558802859.db2.gz VOFVVCARZWNFCJ-IBGZPJMESA-N 0 1 414.575 3.245 40 0 HGABMN COc1cc(CN(CCCN2CCOCC2)Cc2ccc(C)o2)cc2c1OCO2 ZINC000019216429 558850385 /nfs/dbraw/zinc/85/03/85/558850385.db2.gz FZVPYOQGSFNYRY-UHFFFAOYSA-N 0 1 402.491 3.050 40 0 HGABMN O=C(c1cc([C@H]2CCCN(Cc3ccccc3Cl)C2)no1)N1CCC(O)CC1 ZINC000019349011 558874874 /nfs/dbraw/zinc/87/48/74/558874874.db2.gz VINWMFBXDFEUCH-INIZCTEOSA-N 0 1 403.910 3.305 40 0 HGABMN O=C(c1ccccn1)N1Cc2ccccc2OC2(CCC(N3CCOCC3)CC2)C1 ZINC000019375584 558881664 /nfs/dbraw/zinc/88/16/64/558881664.db2.gz PJZAHWUQUSRJTI-UHFFFAOYSA-N 0 1 407.514 3.130 40 0 HGABMN CC(C)[N@H+]1CCc2nc3cc([C@H]4CCCN4C(=O)C4CCCCC4)[n-]n3c(=O)c2C1 ZINC000019448111 558886738 /nfs/dbraw/zinc/88/67/38/558886738.db2.gz XWSYJDGUXKRLHF-HXUWFJFHSA-N 0 1 411.550 3.445 40 0 HGABMN C[C@H]1CN(C(=O)c2c[nH]nc2C2CCN(Cc3ccccc3F)CC2)C[C@H](C)O1 ZINC000019497345 558896409 /nfs/dbraw/zinc/89/64/09/558896409.db2.gz GELQOBTXWFMBTM-HOTGVXAUSA-N 0 1 400.498 3.178 40 0 HGABMN CCCC(=O)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)CN(Cc2cccs2)CC3)C1 ZINC000019501318 558899259 /nfs/dbraw/zinc/89/92/59/558899259.db2.gz BURUEWBWZCTNMV-OAHLLOKOSA-N 0 1 400.548 3.308 40 0 HGABMN CCN(C(=O)c1cn[nH]c1C1CCN(C(=O)c2ccccn2)CC1)c1ccccc1 ZINC000019526682 558907868 /nfs/dbraw/zinc/90/78/68/558907868.db2.gz ZXGHAIXKTGWCCF-UHFFFAOYSA-N 0 1 403.486 3.491 40 0 HGABMN CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2ccn[nH]2)C1 ZINC000019528599 558909936 /nfs/dbraw/zinc/90/99/36/558909936.db2.gz WOFCZSGQCCFRJG-DEOSSOPVSA-N 0 1 417.513 3.073 40 0 HGABMN CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccn[nH]2)C1 ZINC000019528596 558910030 /nfs/dbraw/zinc/91/00/30/558910030.db2.gz YTTBSQDJGOQSQW-XMMPIXPASA-N 0 1 417.513 3.073 40 0 HGABMN CCn1cncc1CN1CCC(O)(Cn2c(C(F)(F)F)cc3cccnc32)CC1 ZINC000019578589 558934216 /nfs/dbraw/zinc/93/42/16/558934216.db2.gz YJWDAFNCOMLECW-UHFFFAOYSA-N 0 1 407.440 3.299 40 0 HGABMN CN1CCC2(CC1)CN(S(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1O2 ZINC000019588439 558940082 /nfs/dbraw/zinc/94/00/82/558940082.db2.gz BTMYPHQWFPOHSD-UHFFFAOYSA-N 0 1 406.935 3.388 40 0 HGABMN CCS(=O)(=O)N1CCCC[C@H]1c1nnc(C2CCN(Cc3cccs3)CC2)o1 ZINC000072344894 558941337 /nfs/dbraw/zinc/94/13/37/558941337.db2.gz BHCQGSOXEBPDOD-KRWDZBQOSA-N 0 1 424.592 3.387 40 0 HGABMN CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2ccn[nH]2)C1 ZINC000019591171 558941351 /nfs/dbraw/zinc/94/13/51/558941351.db2.gz UHEIQJUEKJZHEI-DEOSSOPVSA-N 0 1 402.498 3.288 40 0 HGABMN COc1ccc([C@@H]2c3[nH]cnc3CCN2C(=O)c2cc(C)nc3onc(C)c32)cc1 ZINC000019662726 558953793 /nfs/dbraw/zinc/95/37/93/558953793.db2.gz MEQJRGNZBVHONG-HXUWFJFHSA-N 0 1 403.442 3.359 40 0 HGABMN CC(C)(C)c1nc2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc2[nH]1 ZINC000019665723 558955807 /nfs/dbraw/zinc/95/58/07/558955807.db2.gz VRNPGVXKVXFSCV-HSZRJFAPSA-N 0 1 419.485 3.266 40 0 HGABMN Cc1ncc(C(=O)N2CC[C@@H](c3cc(CCOc4ccc(F)cc4)[nH]n3)C2)c(C)n1 ZINC000072371654 558958788 /nfs/dbraw/zinc/95/87/88/558958788.db2.gz OQLILDVBRQDFHY-MRXNPFEDSA-N 0 1 409.465 3.207 40 0 HGABMN CCN1[C@H]2CCN(Cc3cccc(OC)c3)CC[C@@H]2Oc2ccccc2S1(=O)=O ZINC000096145740 559097533 /nfs/dbraw/zinc/09/75/33/559097533.db2.gz HQOHCCDFTDTPDM-PMACEKPBSA-N 0 1 416.543 3.131 40 0 HGABMN CCC(CC)NC(=O)c1ccc2nnc([C@H]3CN(CC4CC4)CCN3C(C)C)n2c1 ZINC000096156822 559100716 /nfs/dbraw/zinc/10/07/16/559100716.db2.gz DPONANJIXYGCGG-HXUWFJFHSA-N 0 1 412.582 3.125 40 0 HGABMN Cc1cccc(CN2CCC[C@]3(CCN(S(=O)(=O)c4ccc(F)cc4)C3)C2)n1 ZINC000096216182 559101932 /nfs/dbraw/zinc/10/19/32/559101932.db2.gz MQBLCJHMPYUPMS-NRFANRHFSA-N 0 1 403.523 3.206 40 0 HGABMN CC(=O)N1CCc2nc3cc([C@@H]4CCCC[N@@H+]4Cc4ccccc4F)[n-]n3c(=O)c2C1 ZINC000100242863 559133168 /nfs/dbraw/zinc/13/31/68/559133168.db2.gz GGROGTZRHHOZLD-NRFANRHFSA-N 0 1 423.492 3.206 40 0 HGABMN CC(=O)N1CCc2nc3cc([C@@H]4CCCC[N@H+]4Cc4ccccc4F)[n-]n3c(=O)c2C1 ZINC000100242863 559133169 /nfs/dbraw/zinc/13/31/69/559133169.db2.gz GGROGTZRHHOZLD-NRFANRHFSA-N 0 1 423.492 3.206 40 0 HGABMN Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2N2CCN(C)CC2)cc1 ZINC000072216621 559169518 /nfs/dbraw/zinc/16/95/18/559169518.db2.gz IUSHXNZPWILVGY-NRFANRHFSA-N 0 1 414.575 3.058 40 0 HGABMN Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccc(N3CCN(C)CC3)nc2)cc1 ZINC000072216561 559169580 /nfs/dbraw/zinc/16/95/80/559169580.db2.gz KUYALWMIGPRJGL-NRFANRHFSA-N 0 1 414.575 3.058 40 0 HGABMN CCOc1cc(NS(=O)(=O)c2ccc(OC)cc2)c(OCC)cc1NC(C)=O ZINC000001324439 560573122 /nfs/dbraw/zinc/57/31/22/560573122.db2.gz WAXWLEFHHHVFSL-UHFFFAOYSA-N 0 1 408.476 3.252 40 0 HGABMN C=C1N=C(SCC(=O)OCC)N[C@@H](c2ccccc2OCC)C1C(=O)OCC ZINC000408992261 560662426 /nfs/dbraw/zinc/66/24/26/560662426.db2.gz SOIJTIZEURYFHC-SFHVURJKSA-N 0 1 406.504 3.219 40 0 HGABMN CC[C@@H](OC[C@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 ZINC000022870651 568500326 /nfs/dbraw/zinc/50/03/26/568500326.db2.gz BURKISBUYAVOCA-FGZHOGPDSA-N 0 1 412.530 3.062 40 0 HGABMN CCC(=O)Nc1nnc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 ZINC000223062244 568536177 /nfs/dbraw/zinc/53/61/77/568536177.db2.gz AWSYFWHGUUVKCP-UHFFFAOYSA-N 0 1 414.818 3.360 40 0 HGABMN COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000223642452 568554566 /nfs/dbraw/zinc/55/45/66/568554566.db2.gz ZORBPUALBXGMOL-UHFFFAOYSA-N 0 1 400.250 3.045 40 0 HGABMN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)c(C)c1 ZINC000223842247 568560571 /nfs/dbraw/zinc/56/05/71/568560571.db2.gz USYQVQAUKOUVQP-UHFFFAOYSA-N 0 1 411.863 3.413 40 0 HGABMN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NC[C@@H](C)c2ccccc2)s1 ZINC000225138309 568617331 /nfs/dbraw/zinc/61/73/31/568617331.db2.gz ACMBRVZQQWZDQL-CQSZACIVSA-N 0 1 416.528 3.181 40 0 HGABMN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(Cl)cc2)s1 ZINC000225676441 568663068 /nfs/dbraw/zinc/66/30/68/568663068.db2.gz WILMSNBCDHOYTP-UHFFFAOYSA-N 0 1 422.919 3.231 40 0 HGABMN CCCN1CCN(C(=O)c2cnc[nH]2)C[C@H](Cc2ccccc2-c2ccncc2)C1=O ZINC000257202579 568776990 /nfs/dbraw/zinc/77/69/90/568776990.db2.gz AMLSSRCMUPKCAM-FQEVSTJZSA-N 0 1 417.513 3.025 40 0 HGABMN CN(C(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)C[C@@H]2CCCCO2)C1)C1CCCCC1 ZINC000257252178 568790968 /nfs/dbraw/zinc/79/09/68/568790968.db2.gz JTVAVPJEDXPVHC-MJGOQNOKSA-N 0 1 416.566 3.480 40 0 HGABMN CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)CN1CCCCC1 ZINC000257291522 568802066 /nfs/dbraw/zinc/80/20/66/568802066.db2.gz QHJDSJHJRLSGHB-CAIUVPPLSA-N 0 1 423.601 3.474 40 0 HGABMN Cc1cccc(C)c1OCC(=O)N1CCC(c2[nH]ncc2C(=O)N2CCCC2)CC1 ZINC000257322597 568811303 /nfs/dbraw/zinc/81/13/03/568811303.db2.gz WGPXDZPWGGZKRQ-UHFFFAOYSA-N 0 1 410.518 3.048 40 0 HGABMN Cc1c(CN2CCO[C@@H](c3cc(CCOc4ccccc4Cl)[nH]n3)C2)cnn1C ZINC000257329724 568813072 /nfs/dbraw/zinc/81/30/72/568813072.db2.gz XLFWBYBXPRORBB-OAQYLSRUSA-N 0 1 415.925 3.300 40 0 HGABMN Cc1cccnc1Nc1cccc(C2CCN(C(=O)[C@H](C)CN3CCOCC3)CC2)n1 ZINC000257332424 568813772 /nfs/dbraw/zinc/81/37/72/568813772.db2.gz XXGWFLICHIXMKD-LJQANCHMSA-N 0 1 423.561 3.203 40 0 HGABMN CN(C)c1nc(N2CCCCC2)ncc1NS(=O)(=O)c1ccc2ccccc2c1 ZINC000224345144 569059402 /nfs/dbraw/zinc/05/94/02/569059402.db2.gz BWXHTVIZDQHEBK-UHFFFAOYSA-N 0 1 411.531 3.487 40 0 HGABMN CC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)o2)cc1 ZINC000006563206 569333429 /nfs/dbraw/zinc/33/34/29/569333429.db2.gz MEWOWHKVFUSERM-WOJGMQOQSA-N 0 1 404.378 3.404 40 0 HGABMN CCN(CC)c1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3OC)C2=O)cc1 ZINC000006630010 569334069 /nfs/dbraw/zinc/33/40/69/569334069.db2.gz CVGUFVRWNIGYIV-VKAVYKQESA-N 0 1 409.511 3.373 40 0 HGABMN C[C@@H](CN(C)C(=O)CN1CC[C@@H](c2cc(=O)n3c(n2)CCCCC3)C1)c1ccccc1 ZINC000019455875 569345470 /nfs/dbraw/zinc/34/54/70/569345470.db2.gz CYTBWQLIRQCWPO-PZJWPPBQSA-N 0 1 422.573 3.021 40 0 HGABMN O=C(OC1C(=O)N(c2ccccc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000219720674 569356619 /nfs/dbraw/zinc/35/66/19/569356619.db2.gz UFSLLONQAFXJCD-PMACEKPBSA-N 0 1 415.401 3.011 40 0 HGABMN O=C(O[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000219720674 569356620 /nfs/dbraw/zinc/35/66/20/569356620.db2.gz UFSLLONQAFXJCD-PMACEKPBSA-N 0 1 415.401 3.011 40 0 HGABMN Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000009332820 569392445 /nfs/dbraw/zinc/39/24/45/569392445.db2.gz VLLJMMUWEYSLRX-ZQAYVECASA-N 0 1 421.884 3.080 40 0 HGABMN CC(C)c1cc(N2CCc3ccc(OC(F)(F)F)cc3C2)nc(N[C@H](C)CO)n1 ZINC000328964303 571306351 /nfs/dbraw/zinc/30/63/51/571306351.db2.gz BUQAZHHCGDLIBI-CYBMUJFWSA-N 0 1 410.440 3.854 40 0 HGABMN CCc1cc(N2CCc3cc(C(=O)OC)ccc3C2)nc(NCc2ccccc2)n1 ZINC000329008531 571309748 /nfs/dbraw/zinc/30/97/48/571309748.db2.gz LSNWJHZEKGHLKS-UHFFFAOYSA-N 0 1 402.498 4.000 40 0 HGABMN COc1ccc(CN2C[C@@H]3CN(C(=O)c4ccccc4OC)CCN3C(C)(C)C2)cc1 ZINC000253404655 291240205 /nfs/dbraw/zinc/24/02/05/291240205.db2.gz RHJKZMMUXJNWGV-HXUWFJFHSA-N 0 1 423.557 3.125 40 0 biogenic,in-vitro HGABMN COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C ZINC000225702973 522283671 /nfs/dbraw/zinc/28/36/71/522283671.db2.gz IXOXHMQMASLCLB-UHFFFAOYSA-N 0 1 406.485 3.231 40 0 HGABMN O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)NCc1ccccc1 ZINC000408544232 557360875 /nfs/dbraw/zinc/36/08/75/557360875.db2.gz UITBQDBYNCXJSQ-UHFFFAOYSA-N 0 1 419.304 3.348 40 0 HGABMN Cc1nn(C)cc1CN1CCC(c2nc(C)c3c(n2)N(C2CCCC2)C(=O)CC3)CC1 ZINC000019739475 558260556 /nfs/dbraw/zinc/26/05/56/558260556.db2.gz PHJBSSHBXUKXEL-UHFFFAOYSA-N 0 1 422.577 3.428 40 0 HGABMN Cc1nn(C(C)C)c(C)c1CN1CCC[C@@H](c2nc(C)c3c(n2)N(C)C(=O)CC3)C1 ZINC000019741500 558261988 /nfs/dbraw/zinc/26/19/88/558261988.db2.gz XQRPEWRPAIVHGZ-GOSISDBHSA-N 0 1 410.566 3.468 40 0 HGABMN Nc1[nH]nc2nc([C@H]3CCCN3CC(=O)Nc3ccccc3F)cc(C(F)(F)F)c12 ZINC000019742529 558263008 /nfs/dbraw/zinc/26/30/08/558263008.db2.gz JAODCSUIAVGYKJ-CQSZACIVSA-N 0 1 422.386 3.474 40 0 HGABMN CCc1n[nH]c(-n2ccc3nc(C)c(C(=O)OC)c(-c4ccc(Cl)cc4)c3c2=O)n1 ZINC000019819224 558289469 /nfs/dbraw/zinc/28/94/69/558289469.db2.gz IUGMWOZZNSUYOQ-UHFFFAOYSA-N 0 1 423.860 3.482 40 0 HGABMN CCc1nc(-n2ccc3nc(C)c(C(=O)OC)c(-c4ccc(Cl)cc4)c3c2=O)n[nH]1 ZINC000019819224 558289473 /nfs/dbraw/zinc/28/94/73/558289473.db2.gz IUGMWOZZNSUYOQ-UHFFFAOYSA-N 0 1 423.860 3.482 40 0 HGABMN COc1ccc(CNCc2cc3c(C)nn(-c4ccccc4)c3[nH]c2=O)cc1OC ZINC000012186421 558345521 /nfs/dbraw/zinc/34/55/21/558345521.db2.gz LJTOAYPNUTVANK-UHFFFAOYSA-N 0 1 404.470 3.329 40 0 HGABMN Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)NCCC[NH+](C)C)c2)cc1 ZINC000030858129 558741216 /nfs/dbraw/zinc/74/12/16/558741216.db2.gz NGBADNJEWPUZSW-UHFFFAOYSA-N 0 1 409.939 3.131 40 0 HGABMN O=C(Nc1nnc(C(c2ccccc2)c2ccccc2)s1)c1nc2ncccn2n1 ZINC000036752472 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291239039 /nfs/dbraw/zinc/23/90/39/291239039.db2.gz QEZFTJZPTYKCRY-NSHGMRRFSA-N 0 1 420.513 3.297 40 0 biogenic,in-vitro HGABMN COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccco3)n(C)n2)cc1 ZINC000008635373 291239042 /nfs/dbraw/zinc/23/90/42/291239042.db2.gz QEZFTJZPTYKCRY-NSHGMRRFSA-N 0 1 420.513 3.297 40 0 biogenic,in-vitro HGABMN Cc1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccncc3)no2)cc1 ZINC000015675914 291242049 /nfs/dbraw/zinc/24/20/49/291242049.db2.gz CTAIHYNDJUBDIN-SFHVURJKSA-N 0 1 401.430 3.495 40 0 biogenic,in-vitro HGABMN COc1ccc(CN2CCN(c3ccccc3[C@@H](O)c3nccn3C)CC2)c(C)c1C ZINC000012143379 132354927 /nfs/dbraw/zinc/35/49/27/132354927.db2.gz WBTISFLNWCZEPW-XMMPIXPASA-N 0 1 420.557 3.449 40 0 HGABMN COC(=O)c1cc(NS(=O)(=O)c2cc(C(C)C)ccc2OC)cc(C(=O)OC)c1 ZINC000408700380 557717976 /nfs/dbraw/zinc/71/79/76/557717976.db2.gz DZWFMSULKIQYFE-UHFFFAOYSA-N 0 1 421.471 3.193 40 0 HGABMN CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(F)(F)F)ccc1OC ZINC000010008897 557853307 /nfs/dbraw/zinc/85/33/07/557853307.db2.gz JIEDSIVJOLDNIE-UHFFFAOYSA-N 0 1 402.394 3.265 40 0 HGABMN Nc1[nH]nc2nc([C@@H]3CCCN3CC(=O)Nc3ccccc3F)cc(C(F)(F)F)c12 ZINC000019742527 558262990 /nfs/dbraw/zinc/26/29/90/558262990.db2.gz JAODCSUIAVGYKJ-AWEZNQCLSA-N 0 1 422.386 3.474 40 0 HGABMN COc1cccc(CNC(=O)c2cnc([C@@H]3CCN(Cc4cccnc4)C3)nc2C)c1 ZINC000019759004 558275470 /nfs/dbraw/zinc/27/54/70/558275470.db2.gz ZCTKYTHWIYTGLA-HXUWFJFHSA-N 0 1 417.513 3.108 40 0 HGABMN CC(C)NC(=O)c1cc([C@H]2CCN(Cc3cnc(N(C)C)nc3)C2)nc2ccccc21 ZINC000019761241 558276715 /nfs/dbraw/zinc/27/67/15/558276715.db2.gz BGEJTGBFZKJVDJ-SFHVURJKSA-N 0 1 418.545 3.219 40 0 HGABMN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O ZINC000100452247 558442917 /nfs/dbraw/zinc/44/29/17/558442917.db2.gz RSIDXQXEVZMSGK-FKBYEOEOSA-N 0 1 416.433 3.452 40 0 HGABMN CC(=O)N1CCCc2cc([C@H](O)CN3CCN(c4ccc(Cl)cc4)CC3)ccc21 ZINC000036741203 558802105 /nfs/dbraw/zinc/80/21/05/558802105.db2.gz ZJCXWGMWMPQSNS-HSZRJFAPSA-N 0 1 413.949 3.495 40 0 HGABMN Cc1ccc([C@@H](NC(=O)C[C@@H]2C(=O)NCCN2C2CCCC2)c2ccncc2)cc1C ZINC000019213518 558849341 /nfs/dbraw/zinc/84/93/41/558849341.db2.gz KLXJHJNOELDXIP-VWNXMTODSA-N 0 1 420.557 3.037 40 0 HGABMN Cc1ccsc1C[N@@H+]1CCc2nc([C@H]3CCCN3C(=O)[C@@H]3C[C@@H]3C)[n-]c(=O)c2C1 ZINC000019238661 558857406 /nfs/dbraw/zinc/85/74/06/558857406.db2.gz KPUFZVQSVZKBBN-HDMKZQKVSA-N 0 1 412.559 3.018 40 0 HGABMN Cc1ccsc1C[N@H+]1CCc2nc([C@H]3CCCN3C(=O)[C@@H]3C[C@@H]3C)[n-]c(=O)c2C1 ZINC000019238661 558857409 /nfs/dbraw/zinc/85/74/09/558857409.db2.gz KPUFZVQSVZKBBN-HDMKZQKVSA-N 0 1 412.559 3.018 40 0 HGABMN Cn1cc(CN2CCC([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)CC2)cn1 ZINC000019290648 558863038 /nfs/dbraw/zinc/86/30/38/558863038.db2.gz ZJENLBLFPAZOOI-QFIPXVFZSA-N 0 1 407.493 3.338 40 0 HGABMN O=C(c1cc(C2CCN(Cc3cccc(Cl)c3)CC2)no1)N1CCC[C@H](O)C1 ZINC000019293391 558865107 /nfs/dbraw/zinc/86/51/07/558865107.db2.gz SGVHUAQHXUUUOJ-SFHVURJKSA-N 0 1 403.910 3.305 40 0 HGABMN CS(=O)(=O)Nc1ccccc1C(=O)Nc1nnc(SCc2ccccc2)s1 ZINC000069474707 558874662 /nfs/dbraw/zinc/87/46/62/558874662.db2.gz XXZFZTBIWPUXMK-UHFFFAOYSA-N 0 1 420.541 3.454 40 0 HGABMN O=C(Cc1ccccc1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C2CCCCC2)C3)C1 ZINC000019370113 558878184 /nfs/dbraw/zinc/87/81/84/558878184.db2.gz ZWHPRKMKBHVMHC-LJQANCHMSA-N 0 1 420.557 3.019 40 0 HGABMN O=C(c1ccncc1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)C[N@@H+](C1CCCCC1)CC2 ZINC000019404888 558884633 /nfs/dbraw/zinc/88/46/33/558884633.db2.gz NYGXBHRAVJODGZ-NRFANRHFSA-N 0 1 421.545 3.223 40 0 HGABMN O=C(c1ccncc1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)C[N@H+](C1CCCCC1)CC2 ZINC000019404888 558884635 /nfs/dbraw/zinc/88/46/35/558884635.db2.gz NYGXBHRAVJODGZ-NRFANRHFSA-N 0 1 421.545 3.223 40 0 HGABMN CC(C)N1CCc2nc3cc(C(=O)N[C@H](C)CCc4ccco4)ccc3c(=O)n2CC1 ZINC000019448613 558887480 /nfs/dbraw/zinc/88/74/80/558887480.db2.gz FAKAMZCWEIAKTG-QGZVFWFLSA-N 0 1 422.529 3.007 40 0 HGABMN CC1CCC([N@@H+]2CCc3nc([C@H]4CCCN4C(=O)c4ccccn4)[n-]c(=O)c3C2)CC1 ZINC000019496004 558895014 /nfs/dbraw/zinc/89/50/14/558895014.db2.gz RUAJNDJQTKWXQR-MYKUNDNFSA-N 0 1 421.545 3.491 40 0 HGABMN CC1CCC([N@H+]2CCc3nc([C@H]4CCCN4C(=O)c4ccccn4)[n-]c(=O)c3C2)CC1 ZINC000019496004 558895016 /nfs/dbraw/zinc/89/50/16/558895016.db2.gz RUAJNDJQTKWXQR-MYKUNDNFSA-N 0 1 421.545 3.491 40 0 HGABMN COc1ccc(CNC(=O)c2cc([C@@H]3CCCN(Cc4cccnc4)C3)no2)cc1 ZINC000019555857 558918563 /nfs/dbraw/zinc/91/85/63/558918563.db2.gz RDXIYCLXKYEEDO-LJQANCHMSA-N 0 1 406.486 3.388 40 0 HGABMN COc1ccc2c(c1)OC1(CCN(C[C@@H](O)c3ccc(F)c(F)c3)CC1)C[C@@H]2O ZINC000019563017 558923442 /nfs/dbraw/zinc/92/34/42/558923442.db2.gz BAGWHZIHWFDRKW-VQTJNVASSA-N 0 1 405.441 3.358 40 0 HGABMN CN(C)C(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccn[nH]2)C1 ZINC000019579237 558934718 /nfs/dbraw/zinc/93/47/18/558934718.db2.gz PWXBVEHQTPHDPJ-DEOSSOPVSA-N 0 1 417.513 3.025 40 0 HGABMN CCN(CC)C(=O)CN1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(F)cc2)C1 ZINC000019694673 558963293 /nfs/dbraw/zinc/96/32/93/558963293.db2.gz GNDNBASDGTZEEG-GOSISDBHSA-N 0 1 413.541 3.397 40 0 HGABMN COCCN1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1c(OC)cccc1OC ZINC000072376818 558966175 /nfs/dbraw/zinc/96/61/75/558966175.db2.gz ANHPSJZZHLKHRT-QGZVFWFLSA-N 0 1 400.523 3.400 40 0 HGABMN CN(C)C(=O)C[N@@H+]1CCC[C@@]12CCCN(C(=O)c1cc3ccccc3cc1[O-])CC2 ZINC000585100773 559025431 /nfs/dbraw/zinc/02/54/31/559025431.db2.gz WCMFSOKUSAMFIC-XMMPIXPASA-N 0 1 409.530 3.094 40 0 HGABMN CN(C)C(=O)C[N@H+]1CCC[C@@]12CCCN(C(=O)c1cc3ccccc3cc1[O-])CC2 ZINC000585100773 559025432 /nfs/dbraw/zinc/02/54/32/559025432.db2.gz WCMFSOKUSAMFIC-XMMPIXPASA-N 0 1 409.530 3.094 40 0 HGABMN Cc1ccc(O)c(C(=O)N2CCC3(CO[C@@H](CN(C)Cc4cccnc4)C3)CC2)c1 ZINC000585104792 559027270 /nfs/dbraw/zinc/02/72/70/559027270.db2.gz SPNGSOSXQJXAFG-HXUWFJFHSA-N 0 1 409.530 3.239 40 0 HGABMN COc1cc(/C=C/C(=O)NCC(C)(C)N2C[C@@H](C)O[C@H](C)C2)ccc1OC(C)C ZINC000023181400 559031359 /nfs/dbraw/zinc/03/13/59/559031359.db2.gz FTURNMGDEIBBGQ-OXTNJRTLSA-N 0 1 404.551 3.500 40 0 HGABMN CC(=O)N1CCc2nc3cc([C@@H]4CCCC[N@H+]4C[C@H]4CC=CCC4)[n-]n3c(=O)c2C1 ZINC000100243138 559133322 /nfs/dbraw/zinc/13/33/22/559133322.db2.gz JKEUSCCXKRDTLI-UWJYYQICSA-N 0 1 409.534 3.223 40 0 HGABMN N[C@H](C(=O)NC[C@H]1CC[C@H](c2ccnc(Nc3cncnc3)n2)CC1)c1ccccc1 ZINC000100708801 559138226 /nfs/dbraw/zinc/13/82/26/559138226.db2.gz DDQOCAOLNDFPTE-FVJLSDCUSA-N 0 1 417.517 3.100 40 0 HGABMN Cn1ccc2cc(C(=O)N3CC4(C3)C[C@H](COCc3cccnc3)CCN4C)ccc21 ZINC000575404297 560547102 /nfs/dbraw/zinc/54/71/02/560547102.db2.gz ROSILEHFFPKKDM-LJQANCHMSA-N 0 1 418.541 3.327 40 0 HGABMN CC(=O)c1ccc(NS(=O)(=O)c2csc(C(=O)Nc3cc(C)on3)c2)cc1 ZINC000006681812 560632456 /nfs/dbraw/zinc/63/24/56/560632456.db2.gz UVILJEGLLGRZAE-UHFFFAOYSA-N 0 1 405.457 3.300 40 0 HGABMN Cc1csc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)n1 ZINC000223255604 568542768 /nfs/dbraw/zinc/54/27/68/568542768.db2.gz BSSMQIOTEUKACK-AWEZNQCLSA-N 0 1 423.560 3.469 40 0 HGABMN O=C(Nc1nnc(S(=O)(=O)N[C@H]2CCCc3ccccc32)s1)c1ccccc1 ZINC000223607229 568553139 /nfs/dbraw/zinc/55/31/39/568553139.db2.gz HPWYGZVBBILLGK-INIZCTEOSA-N 0 1 414.512 3.146 40 0 HGABMN Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H](C)c3ccccc3C)s2)c1 ZINC000224452540 568581604 /nfs/dbraw/zinc/58/16/04/568581604.db2.gz UJQZKWUUYXDOHO-CQSZACIVSA-N 0 1 416.528 3.447 40 0 HGABMN CC(C)(Cc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000225048532 568611041 /nfs/dbraw/zinc/61/10/41/568611041.db2.gz FEMFCBWIEISJOC-UHFFFAOYSA-N 0 1 416.528 3.090 40 0 HGABMN O=C(c1cn[nH]c1[C@H]1CCCCN1S(=O)(=O)c1ccccc1)N1CCCCCC1 ZINC000257207929 568778245 /nfs/dbraw/zinc/77/82/45/568778245.db2.gz BJXXXQRUMKLYNB-LJQANCHMSA-N 0 1 416.547 3.342 40 0 HGABMN Cc1ncc(-c2cncc([C@H]3CCCN(C(=O)c4[nH]nc5ccccc54)C3)n2)n1C ZINC000257275206 568797079 /nfs/dbraw/zinc/79/70/79/568797079.db2.gz NOIOMBHKFGRRPY-HNNXBMFYSA-N 0 1 401.474 3.082 40 0 HGABMN CCCn1ccc(C(=O)N2CCC[C@@H](c3[nH]ncc3C(=O)N3CCCCCC3)C2)n1 ZINC000257302628 568805059 /nfs/dbraw/zinc/80/50/59/568805059.db2.gz SDPYPZSRWPEAQK-QGZVFWFLSA-N 0 1 412.538 3.052 40 0 HGABMN CC1=CC(C)(C)N(C(=O)CN2CCC[C@@](C(N)=O)(c3ccccn3)C2)c2ccccc21 ZINC000257303163 568805424 /nfs/dbraw/zinc/80/54/24/568805424.db2.gz SGAGPXJHAIVEIP-VWLOTQADSA-N 0 1 418.541 3.129 40 0 HGABMN FC(F)(F)c1ccc(OCCc2cc([C@H]3CN(c4ncccn4)CCO3)n[nH]2)cc1 ZINC000257319825 568810186 /nfs/dbraw/zinc/81/01/86/568810186.db2.gz VUFCVAOSMCEOPK-GOSISDBHSA-N 0 1 419.407 3.418 40 0 HGABMN O=C1N(Cc2ccc(F)cc2)CCO[C@@]12CN(Cc1ccco1)C[C@H]2c1cccnc1 ZINC000306127038 568889792 /nfs/dbraw/zinc/88/97/92/568889792.db2.gz FMEVUBULSOEPEA-LADGPHEKSA-N 0 1 421.472 3.211 40 0 HGABMN CC[C@H](C)Nc1cc(N2CCc3ccc(S(N)(=O)=O)cc3C2)nc(C(C)C)n1 ZINC000329024495 568973353 /nfs/dbraw/zinc/97/33/53/568973353.db2.gz PAHABTBNOVCCDW-AWEZNQCLSA-N 0 1 403.552 3.021 40 0 HGABMN C[C@@H](Nc1ncnc2[nH]cnc21)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1 ZINC000035983686 569074157 /nfs/dbraw/zinc/07/41/57/569074157.db2.gz DOCINCLJNAXZQF-GFCCVEGCSA-N 0 1 401.405 3.364 40 0 HGABMN COc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CCN3Cc2cnc(N(C)C)nc2)cc1 ZINC000019713192 569348435 /nfs/dbraw/zinc/34/84/35/569348435.db2.gz OXXJJSIUWRVUFH-YADHBBJMSA-N 0 1 423.561 3.097 40 0 HGABMN CN(C)c1ccc(CCC(=O)N(C)Cc2cc(N(C)C)nc([C@@H]3CCCCN3)n2)cc1 ZINC000019709855 569428926 /nfs/dbraw/zinc/42/89/26/569428926.db2.gz SOYSBDLZXZWUDZ-NRFANRHFSA-N 0 1 424.593 3.014 40 0 HGABMN COCCNc1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccc(C(=O)[O-])cc3)n2)cn1 ZINC000035425157 291236851 /nfs/dbraw/zinc/23/68/51/291236851.db2.gz SPBBOGJWOMUPCM-SFHVURJKSA-N 0 1 423.473 3.225 40 0 biogenic,in-vitro HGABMN COCCNc1ccc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccc(C(=O)[O-])cc3)n2)cn1 ZINC000035425157 291236852 /nfs/dbraw/zinc/23/68/52/291236852.db2.gz SPBBOGJWOMUPCM-SFHVURJKSA-N 0 1 423.473 3.225 40 0 biogenic,in-vitro HGABMN Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3CN(C)c2ccccc2)cc1 ZINC000008635702 291242166 /nfs/dbraw/zinc/24/21/66/291242166.db2.gz INQBQRUMQUULMI-JAXLGGSGSA-N 0 1 413.587 3.120 40 0 biogenic,in-vitro HGABMN Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN(C)c2ccccc2)cc1 ZINC000008635702 291242169 /nfs/dbraw/zinc/24/21/69/291242169.db2.gz INQBQRUMQUULMI-JAXLGGSGSA-N 0 1 413.587 3.120 40 0 biogenic,in-vitro HGABMN O[C@@H](COCCOC12CC3CC(CC(C3)C1)C2)CN1CCN(c2ccccc2)CC1 ZINC000041689846 527658414 /nfs/dbraw/zinc/65/84/14/527658414.db2.gz PNPGRFIEOSNNBJ-CYPZLSGVSA-N 0 1 414.590 3.172 40 0 HGABMN CCN(CC)CCN(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000005469539 557655599 /nfs/dbraw/zinc/65/55/99/557655599.db2.gz AFYXZGBFVOHJEM-UHFFFAOYSA-N 0 1 424.588 3.025 40 0 HGABMN COCCC(=O)N1CCC[C@H](c2ccc3c(n[nH]c3NCc3cccc(C)n3)n2)C1 ZINC000019742760 558263052 /nfs/dbraw/zinc/26/30/52/558263052.db2.gz SGUOEXSFHVZANG-INIZCTEOSA-N 0 1 408.506 3.016 40 0 HGABMN Cc1ncsc1C(=O)N1CCC(c2cc(C(F)(F)F)c3c(N)[nH]nc3n2)CC1 ZINC000019745085 558265753 /nfs/dbraw/zinc/26/57/53/558265753.db2.gz YIEATQPDKZLSCK-UHFFFAOYSA-N 0 1 410.425 3.344 40 0 HGABMN Cc1nc([C@H]2CCCCN2C(=O)CN2CCCC2)ncc1C(=O)Nc1ccccc1 ZINC000019755819 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568805525 /nfs/dbraw/zinc/80/55/25/568805525.db2.gz SGAGPXJHAIVEIP-RUZDIDTESA-N 0 1 418.541 3.129 40 0 HGABMN Cc1ncc(-c2nccnc2[C@H]2CCCN(C(=O)c3[nH]nc4ccccc43)C2)n1C ZINC000257308309 568806980 /nfs/dbraw/zinc/80/69/80/568806980.db2.gz TWGUPUGXCIFWLK-HNNXBMFYSA-N 0 1 401.474 3.082 40 0 HGABMN CCOc1ccccc1-c1cc(C(=O)N2CCC[C@@]3(C)[C@@H]2CCCN3C(C)=O)n[nH]1 ZINC000257342717 568816921 /nfs/dbraw/zinc/81/69/21/568816921.db2.gz ZPVZNTQSPLMHGA-GMAHTHKFSA-N 0 1 410.518 3.481 40 0 HGABMN O=C(NCC1CCCCC1)C1CCN(C2=NO[C@H]3CN(Cc4ccccc4)C[C@@H]23)CC1 ZINC000306125829 568888516 /nfs/dbraw/zinc/88/85/16/568888516.db2.gz DDDYMHSPRXAZRJ-PKTZIBPZSA-N 0 1 424.589 3.239 40 0 HGABMN COc1ccc(CN2C[C@@H]3[C@H](C2)n2cccc2C(=O)N3Cc2csc(C)n2)cc1 ZINC000306125858 568888635 /nfs/dbraw/zinc/88/86/35/568888635.db2.gz DDYOKNMRWGNHDQ-LEWJYISDSA-N 0 1 408.527 3.343 40 0 HGABMN CN1CC[C@@H](COCc2ccncc2)CC12CN(C(=O)c1cc3ccccc3[nH]1)C2 ZINC000306126573 568889328 /nfs/dbraw/zinc/88/93/28/568889328.db2.gz DZEXMLFFIWTKHI-LJQANCHMSA-N 0 1 404.514 3.316 40 0 HGABMN CN1CC[C@@H](COCc2ccccn2)CC12CN(C(=O)c1cc3ccccc3[nH]1)C2 ZINC000306126817 568889589 /nfs/dbraw/zinc/88/95/89/568889589.db2.gz FGBLYYGGKNDFMA-GOSISDBHSA-N 0 1 404.514 3.316 40 0 HGABMN CCc1cc(N2CCc3cc(OC)c(OC)cc3C2)nc(N[C@H](CO)C(C)C)n1 ZINC000328982844 568971162 /nfs/dbraw/zinc/97/11/62/568971162.db2.gz HCZCHZWJKNIHPW-GOSISDBHSA-N 0 1 400.523 3.048 40 0 HGABMN CCCc1ncc(CN2CCC[C@H]([C@H]3CN(C(C)=O)Cc4ccccc4O3)C2)cn1 ZINC000247962717 569315923 /nfs/dbraw/zinc/31/59/23/569315923.db2.gz WARHGDVHAMOJPZ-NZQKXSOJSA-N 0 1 408.546 3.451 40 0 HGABMN Cc1ccc(N2C(=O)/C(=C/c3cn(CC#N)c4ccccc34)C(=O)NC2=S)cc1 ZINC000006546461 569333204 /nfs/dbraw/zinc/33/32/04/569333204.db2.gz XZSLUOJQUQJNEY-LDADJPATSA-N 0 1 400.463 3.305 40 0 HGABMN Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCC[NH+](C)C)ccc2C)c1C ZINC000010111455 569342853 /nfs/dbraw/zinc/34/28/53/569342853.db2.gz VEXHLEADNOSUAT-UHFFFAOYSA-N 0 1 403.548 3.094 40 0 HGABMN CC(=O)NCCn1nc([C@H]2CCCN(Cc3ccc(F)c(F)c3)C2)c2cccnc21 ZINC000012219505 569344722 /nfs/dbraw/zinc/34/47/22/569344722.db2.gz NJQPHGODBRTJIO-KRWDZBQOSA-N 0 1 413.472 3.225 40 0 HGABMN COc1cccc(OC)c1C(=O)N1CC[C@@H](c2ccc3c(n[nH]c3NC(C)C)n2)C1 ZINC000019705028 569347920 /nfs/dbraw/zinc/34/79/20/569347920.db2.gz NSZCAMDPRFMJJQ-CQSZACIVSA-N 0 1 409.490 3.425 40 0 HGABMN O=C1NC(=S)N(c2ccc(F)c(Cl)c2)C(=O)/C1=C\N1CCc2ccccc2C1 ZINC000033445374 569350560 /nfs/dbraw/zinc/35/05/60/569350560.db2.gz IHKIZMDGFPQHMI-PTNGSMBKSA-N 0 1 415.877 3.169 40 0 HGABMN CCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)cc1 ZINC000033616569 569350725 /nfs/dbraw/zinc/35/07/25/569350725.db2.gz GTUMFQHDTUERHE-UHFFFAOYSA-N 0 1 412.559 3.354 40 0 HGABMN CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)cc1 ZINC000033679832 569351023 /nfs/dbraw/zinc/35/10/23/569351023.db2.gz YIZKNJYVKBUAAE-UHFFFAOYSA-N 0 1 412.559 3.352 40 0 HGABMN CC(C)c1cc(N2CCc3ccc(Br)cc3C2)nc(NCCCO)n1 ZINC000328956361 571306460 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Cc1cccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3C(=O)CC(C)(C)CC(=O)[O-])n2)c1 ZINC000015675882 291242116 /nfs/dbraw/zinc/24/21/16/291242116.db2.gz GBQAQMIWQYBMGO-KRWDZBQOSA-N 0 1 423.473 3.285 40 0 biogenic,in-vitro HGABMN [NH3+]Cc1ccc(S(=O)(=O)[N-]c2cc(Br)cc(Br)c2)cc1 ZINC000001620753 557276583 /nfs/dbraw/zinc/27/65/83/557276583.db2.gz ARJHFGHOLXSOOR-UHFFFAOYSA-N 0 1 420.126 3.471 40 0 HGABMN Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000035840138 557641366 /nfs/dbraw/zinc/64/13/66/557641366.db2.gz GDODBXYULPSREU-GBPOLFSSSA-N 0 1 421.884 3.080 40 0 HGABMN Cc1nc([C@H]2CCN(C(=O)c3ccn[nH]3)C2)ncc1C(=O)Nc1ccc(Cl)cc1 ZINC000019754108 558273549 /nfs/dbraw/zinc/27/35/49/558273549.db2.gz DQUCRIXPRJJAHU-ZDUSSCGKSA-N 0 1 410.865 3.044 40 0 HGABMN Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCC3)ccc2C)c1 ZINC000013673415 558563366 /nfs/dbraw/zinc/56/33/66/558563366.db2.gz LOFZBVVAHLYARY-UHFFFAOYSA-N 0 1 415.559 3.320 40 0 HGABMN COc1cc(CN2CCC3(CC2)CN(C(C)=O)Cc2ccccc2O3)cc(OC)c1 ZINC000019019773 558837591 /nfs/dbraw/zinc/83/75/91/558837591.db2.gz KLZLSQWOLGVUPA-UHFFFAOYSA-N 0 1 410.514 3.480 40 0 HGABMN COc1cc(CN2CCC([C@H](NC(C)=O)c3ccccn3)CC2)cc(OC)c1OC ZINC000019020449 558837808 /nfs/dbraw/zinc/83/78/08/558837808.db2.gz CSMLIAZRSCHTNI-QFIPXVFZSA-N 0 1 413.518 3.197 40 0 HGABMN Cc1cc(-c2cnc(N3CCCC3)nc2[C@@H]2CCCN(Cc3ccnn3C)C2)on1 ZINC000019122244 558843692 /nfs/dbraw/zinc/84/36/92/558843692.db2.gz SDZPLVWMFGACPW-QGZVFWFLSA-N 0 1 407.522 3.153 40 0 HGABMN O=C(c1cccnc1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)C[N@@H+](C1CCCCC1)CC2 ZINC000019337644 558870537 /nfs/dbraw/zinc/87/05/37/558870537.db2.gz NJWOHLZSGDYNHW-NRFANRHFSA-N 0 1 421.545 3.223 40 0 HGABMN O=C(c1cccnc1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)C[N@H+](C1CCCCC1)CC2 ZINC000019337644 558870542 /nfs/dbraw/zinc/87/05/42/558870542.db2.gz NJWOHLZSGDYNHW-NRFANRHFSA-N 0 1 421.545 3.223 40 0 HGABMN OCCn1cc(-c2ccnc(N3CCCC3)n2)c([C@H]2CCCN2Cc2ccccc2)n1 ZINC000019371993 558879422 /nfs/dbraw/zinc/87/94/22/558879422.db2.gz YNIOUQMUZSAWHY-JOCHJYFZSA-N 0 1 418.545 3.270 40 0 HGABMN CC(=O)N1CCCc2cc([C@@H](O)CN3CCN(c4ccc(C)cc4C)CC3)ccc21 ZINC000057811740 558890928 /nfs/dbraw/zinc/89/09/28/558890928.db2.gz ZATSJGSPNMQGDT-VWLOTQADSA-N 0 1 407.558 3.458 40 0 HGABMN C[C@]1(C(=O)NC2CCN(Cc3cccnc3)CC2)CC(c2ccccc2Cl)=NO1 ZINC000019460863 558893620 /nfs/dbraw/zinc/89/36/20/558893620.db2.gz FHUNESBEZKITGA-JOCHJYFZSA-N 0 1 412.921 3.399 40 0 HGABMN C[C@@H]1CN(C(=O)c2c[nH]nc2C2CCN(Cc3ccccc3F)CC2)C[C@@H](C)O1 ZINC000019497343 558896153 /nfs/dbraw/zinc/89/61/53/558896153.db2.gz GELQOBTXWFMBTM-HZPDHXFCSA-N 0 1 400.498 3.178 40 0 HGABMN CC[C@@H](CN1CCN(C)CC1)NC(=O)Cc1sc(C)nc1-c1cc(C)ccc1C ZINC000019500307 558898514 /nfs/dbraw/zinc/89/85/14/558898514.db2.gz ZMJBBWPCJHYFFK-IBGZPJMESA-N 0 1 414.619 3.420 40 0 HGABMN CCC(CC)[N@H+]1CCc2nc3cc(C4CCN(C(=O)C(C)C)CC4)[n-]n3c(=O)c2C1 ZINC000019500284 558898520 /nfs/dbraw/zinc/89/85/20/558898520.db2.gz HSYMFVGGMGFOKO-UHFFFAOYSA-N 0 1 413.566 3.344 40 0 HGABMN CCCC(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)CN(Cc2cccs2)CC3)C1 ZINC000019501319 558899239 /nfs/dbraw/zinc/89/92/39/558899239.db2.gz BURUEWBWZCTNMV-HNNXBMFYSA-N 0 1 400.548 3.308 40 0 HGABMN COc1ccc([C@H](NC(=O)C[C@H]2C(=O)NCCN2C2CCCC2)c2ccccc2)cc1 ZINC000019553324 558916628 /nfs/dbraw/zinc/91/66/28/558916628.db2.gz JDQHNFAGRDFFBK-LADGPHEKSA-N 0 1 421.541 3.034 40 0 HGABMN Cc1cc(CN2CCN(c3ccccc3[C@H](O)c3nccn3C)CC2)cc(C)c1O ZINC000019570020 558928858 /nfs/dbraw/zinc/92/88/58/558928858.db2.gz KQNGZJRHTBITBB-QHCPKHFHSA-N 0 1 406.530 3.146 40 0 HGABMN COC(=O)[C@]1(CC(=O)OCc2ccccc2)C(=O)C[C@H]2CC[C@@H]1N2Cc1ccccc1 ZINC000072340221 558939065 /nfs/dbraw/zinc/93/90/65/558939065.db2.gz GDTMPFQXOAQHNR-CZSZKKDXSA-N 0 1 421.493 3.285 40 0 HGABMN COc1ccc(CN(C)CC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccc(OC)cc2)cc1 ZINC000019586419 558939403 /nfs/dbraw/zinc/93/94/03/558939403.db2.gz MROXQMOXALKLGA-DEOSSOPVSA-N 0 1 420.513 3.033 40 0 HGABMN CN(C)C(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)c2cccc(N3CCCCC3)c2)C1 ZINC000072344738 558941164 /nfs/dbraw/zinc/94/11/64/558941164.db2.gz OEDKGAGIBUFIMV-SFHVURJKSA-N 0 1 409.534 3.122 40 0 HGABMN CNc1ncc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccc(Cl)cc4)n3)C2)cn1 ZINC000019592381 558943223 /nfs/dbraw/zinc/94/32/23/558943223.db2.gz RDRVMKKSROLQGO-MRXNPFEDSA-N 0 1 410.909 3.302 40 0 HGABMN COc1ccc(OCCc2cc([C@H]3CCN(C(=O)c4scnc4C)C3)n[nH]2)cc1 ZINC000072371525 558958388 /nfs/dbraw/zinc/95/83/88/558958388.db2.gz MMEIEJRYRNDGEI-HNNXBMFYSA-N 0 1 412.515 3.434 40 0 HGABMN CCc1nnc(Nc2cccc([C@@H]3CCCN(CC(=O)N(CC)CC)C3)n2)s1 ZINC000072375939 558965037 /nfs/dbraw/zinc/96/50/37/558965037.db2.gz NKXRQXYLJZWYLE-OAHLLOKOSA-N 0 1 402.568 3.287 40 0 HGABMN CCc1nnc(Nc2cccc([C@H]3CCCN(CC(=O)N(CC)CC)C3)n2)s1 ZINC000072375940 558965193 /nfs/dbraw/zinc/96/51/93/558965193.db2.gz NKXRQXYLJZWYLE-HNNXBMFYSA-N 0 1 402.568 3.287 40 0 HGABMN Cc1nnc(Nc2cccc(C3CCN(CC(=O)N4CCC(C)CC4)CC3)n2)s1 ZINC000072376138 558965357 /nfs/dbraw/zinc/96/53/57/558965357.db2.gz MVXABIXBJIAYQE-UHFFFAOYSA-N 0 1 414.579 3.423 40 0 HGABMN CCn1c(C)nc2cc(NC(=O)[C@@H](C)CN3CCN(c4ccccn4)CC3)ccc21 ZINC000019717663 558980478 /nfs/dbraw/zinc/98/04/78/558980478.db2.gz HDZSYJZYSNUAJD-KRWDZBQOSA-N 0 1 406.534 3.156 40 0 HGABMN CN1Cc2cccc(-c3cnc4n3CCN(C(=O)COCc3ccccc3)CC4)c2C1 ZINC000585111548 559030560 /nfs/dbraw/zinc/03/05/60/559030560.db2.gz VHMBGMOPRKSIML-UHFFFAOYSA-N 0 1 416.525 3.097 40 0 HGABMN CC(=O)N1CCC(Cc2ccccc2)(C(=O)N2CCC[C@@H](c3[nH]ncc3C)C2)CC1 ZINC000585261843 559109471 /nfs/dbraw/zinc/10/94/71/559109471.db2.gz UEPWBKUMOKHZPK-OAQYLSRUSA-N 0 1 408.546 3.296 40 0 HGABMN O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCCCC1)c1ccccc1F ZINC000585262311 559110725 /nfs/dbraw/zinc/11/07/25/559110725.db2.gz SONUWHPYSDDBOZ-CZYKHXBRSA-N 0 1 416.468 3.130 40 0 HGABMN Cc1ccc(OC[C@@]2(O)CCCN(CC(=O)NCc3ccc(F)cc3)CC2)cc1 ZINC000585272273 559117904 /nfs/dbraw/zinc/11/79/04/559117904.db2.gz HKRXKUCLMRRRRC-HSZRJFAPSA-N 0 1 400.494 3.046 40 0 HGABMN CCC(=O)N1CCc2c(=O)n3[n-]c([C@H]4CCC[N@H+]4Cc4ccccc4F)cc3nc2C1 ZINC000100234399 559132858 /nfs/dbraw/zinc/13/28/58/559132858.db2.gz JGFUJEOMBBCQPC-HXUWFJFHSA-N 0 1 423.492 3.206 40 0 HGABMN COc1cc(O)c(Cl)c2c1C(=O)O[C@H](C)CCC(=O)CC[C@H](OC)CC(=O)C2 ZINC000514287839 560035826 /nfs/dbraw/zinc/03/58/26/560035826.db2.gz DEMKQUIZOFIHRZ-RISCZKNCSA-N 0 1 412.866 3.259 40 0 biogenic,in-vitro HGABMN COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CN(C)C)C=C3C)[nH]c2n1 ZINC000072320898 560077913 /nfs/dbraw/zinc/07/79/13/560077913.db2.gz XKADECPHJUWIAJ-BZSNNMDCSA-N 0 1 413.566 3.041 40 0 biogenic,in-vitro HGABMN COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3cn4cccnc4n3)c2)c1 ZINC000004942729 560616038 /nfs/dbraw/zinc/61/60/38/560616038.db2.gz GFPSDPSGNCUCSJ-UHFFFAOYSA-N 0 1 410.455 3.214 40 0 HGABMN Cc1ccc2nc(C3CCN(CC(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH]c2c1 ZINC000005054734 560623940 /nfs/dbraw/zinc/62/39/40/560623940.db2.gz LKTKTXFZAAAXQC-UHFFFAOYSA-N 0 1 406.486 3.461 40 0 HGABMN C[C@@H]1C[C@H](OC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)CC(C)(C)C1 ZINC000022912792 568500449 /nfs/dbraw/zinc/50/04/49/568500449.db2.gz DTSWGECSRZRXQY-GIVPXCGWSA-N 0 1 418.578 3.125 40 0 HGABMN CNS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000222992023 568533456 /nfs/dbraw/zinc/53/34/56/568533456.db2.gz RMTIHMFRTUHYRI-UHFFFAOYSA-N 0 1 409.316 3.011 40 0 HGABMN Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H](C)c3ccccc3C)s2)cc1 ZINC000224257178 568575561 /nfs/dbraw/zinc/57/55/61/568575561.db2.gz ZOZHRBZZGIXPOL-AWEZNQCLSA-N 0 1 416.528 3.447 40 0 HGABMN O=C(Nc1nnc(S(=O)(=O)NC2CCCCCC2)s1)c1ccc(Cl)cc1 ZINC000225588076 568654923 /nfs/dbraw/zinc/65/49/23/568654923.db2.gz FXFIOHXLCSPRPX-UHFFFAOYSA-N 0 1 414.940 3.445 40 0 HGABMN CCc1nc2cc(C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)ccc2n1C ZINC000225894922 568683939 /nfs/dbraw/zinc/68/39/39/568683939.db2.gz OPJYAEXXUOQIBR-UHFFFAOYSA-N 0 1 406.515 3.443 40 0 HGABMN COc1cccc(OC)c1CCC(=O)NCCSc1nc(-c2ccccc2)n[nH]1 ZINC000225993138 568690298 /nfs/dbraw/zinc/69/02/98/568690298.db2.gz OXTXBNJECXUJFF-UHFFFAOYSA-N 0 1 412.515 3.330 40 0 HGABMN Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)c1 ZINC000061997548 568711234 /nfs/dbraw/zinc/71/12/34/568711234.db2.gz VPMFYHWUKMLBMB-PHJBHIMUSA-N 0 1 424.585 3.402 40 0 HGABMN O=C(N[C@@H]1CCC[C@@H](Oc2ccccc2)[C@@H]1O)c1cccc(Br)c1O ZINC000257205994 568777914 /nfs/dbraw/zinc/77/79/14/568777914.db2.gz BBKLREMFSYBIRB-JFIYKMOQSA-N 0 1 406.276 3.246 40 0 HGABMN COc1ccccc1-c1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4N(C(C)=O)C3)n[nH]1 ZINC000257232920 568785474 /nfs/dbraw/zinc/78/54/74/568785474.db2.gz GMYWNIKZIONJHQ-JNTAVDMJSA-N 0 1 422.529 3.479 40 0 HGABMN Cc1nc2ccccn2c1C[N@H+]1CCC[C@@H](c2n[nH]cc2C(=O)N2CCCCC2)C1 ZINC000257233526 568785770 /nfs/dbraw/zinc/78/57/70/568785770.db2.gz GPPXKHPUMFJXNJ-GOSISDBHSA-N 0 1 406.534 3.372 40 0 HGABMN Cc1nc2ccccn2c1CN1CCC[C@@H](c2n[nH]cc2C(=O)N2CCCCC2)C1 ZINC000257233526 568785771 /nfs/dbraw/zinc/78/57/71/568785771.db2.gz GPPXKHPUMFJXNJ-GOSISDBHSA-N 0 1 406.534 3.372 40 0 HGABMN CN(C(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)C[C@H]2CCCCO2)C1)C1CCCCC1 ZINC000257252177 568790872 /nfs/dbraw/zinc/79/08/72/568790872.db2.gz JTVAVPJEDXPVHC-IEBWSBKVSA-N 0 1 416.566 3.480 40 0 HGABMN Cc1nc([C@@H]2CCN(Cc3ccccn3)C2)nc(C)c1CC(=O)NC1CCCCC1 ZINC000257263797 568793926 /nfs/dbraw/zinc/79/39/26/568793926.db2.gz LRMYECAEZIWRDW-LJQANCHMSA-N 0 1 407.562 3.469 40 0 HGABMN Cc1nn(C)cc1CN1CCO[C@@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1 ZINC000257307496 568806775 /nfs/dbraw/zinc/80/67/75/568806775.db2.gz SYWKLKFGIBGHMQ-OAQYLSRUSA-N 0 1 415.925 3.300 40 0 HGABMN Cc1cc(C)nc(N2CCO[C@H](c3cc(CCOc4ccc(F)c(F)c4)[nH]n3)C2)n1 ZINC000257313234 568808080 /nfs/dbraw/zinc/80/80/80/568808080.db2.gz URMYHBLQZFELSB-FQEVSTJZSA-N 0 1 415.444 3.294 40 0 HGABMN Cc1nonc1CC(=O)N1CC[C@@H](c2cc(Nc3nc(C)c(C)s3)cc(C)n2)C1 ZINC000257340221 568816170 /nfs/dbraw/zinc/81/61/70/568816170.db2.gz ZFCQQCKIFWXNCK-OAHLLOKOSA-N 0 1 412.519 3.457 40 0 HGABMN CN1CC[C@H](COCc2ccccn2)CC12CN(C(=O)c1cc3ccccc3[nH]1)C2 ZINC000306126818 568889624 /nfs/dbraw/zinc/88/96/24/568889624.db2.gz FGBLYYGGKNDFMA-SFHVURJKSA-N 0 1 404.514 3.316 40 0 HGABMN Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000101341858 568916975 /nfs/dbraw/zinc/91/69/75/568916975.db2.gz GDODBXYULPSREU-ZQAYVECASA-N 0 1 421.884 3.080 40 0 HGABMN CCC(=O)N1CCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CC[N@@H+](C[C@@H]1CC=CCC1)C3 ZINC000253373123 569317662 /nfs/dbraw/zinc/31/76/62/569317662.db2.gz HSLSPXZAKUIGGW-UZLBHIALSA-N 0 1 409.534 3.223 40 0 HGABMN CC(=O)N1CCC[C@H]1c1nc(CN(C)Cc2cccc3ncccc23)cc(N(C)C)n1 ZINC000019760322 569348859 /nfs/dbraw/zinc/34/88/59/569348859.db2.gz BHORSUBFJPSUIG-QFIPXVFZSA-N 0 1 418.545 3.406 40 0 HGABMN CC(C)(C)NC(=O)CNC(=O)CC1CCN(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000019748339 569429492 /nfs/dbraw/zinc/42/94/92/569429492.db2.gz ZHWPUPCRIUQHFQ-UHFFFAOYSA-N 0 1 413.484 3.338 40 0 HGABMN 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COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000020110910 558335879 /nfs/dbraw/zinc/33/58/79/558335879.db2.gz ATEUVUVFEIEKAW-KPKJPENVSA-N 0 1 424.482 3.246 40 0 HGABMN CC(=O)N1c2ccc([C@H](O)CN3CCC(O)(c4ccccc4F)CC3)cc2C[C@@H]1C ZINC000012146830 558338070 /nfs/dbraw/zinc/33/80/70/558338070.db2.gz ZGOICTZVXJJBKG-QMHKHESXSA-N 0 1 412.505 3.140 40 0 HGABMN COc1ccc(C(=O)N2C[C@H]3CCCN(Cc4ccc5c(c4)OCCO5)[C@H]3C2)cc1 ZINC000012188423 558347341 /nfs/dbraw/zinc/34/73/41/558347341.db2.gz HOKSZFOAEJNLLW-CTNGQTDRSA-N 0 1 408.498 3.203 40 0 HGABMN O=S1(=O)N[C@H](C2CCN(Cc3ccc4ccccc4n3)CC2)Nc2ccccc21 ZINC000013267686 558528408 /nfs/dbraw/zinc/52/84/08/558528408.db2.gz SXBNCQWACWQORJ-JOCHJYFZSA-N 0 1 408.527 3.177 40 0 HGABMN Cc1cc(C(=O)NCC[NH+]2CCCCCC2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000013676788 558564673 /nfs/dbraw/zinc/56/46/73/558564673.db2.gz HMZNQEADEXPBIF-UHFFFAOYSA-N 0 1 415.559 3.402 40 0 HGABMN CC(C)C(=O)N1CCCc2cc([C@H](O)CN3CCN(c4ccccc4)CC3)ccc21 ZINC000036741217 558802127 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3.343 40 0 HGABMN CCN(CC)C(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)CCc2ccccc2F)C1 ZINC000257291974 568802068 /nfs/dbraw/zinc/80/20/68/568802068.db2.gz QJLVPLWMYZAQOU-QGZVFWFLSA-N 0 1 400.498 3.370 40 0 HGABMN c1cn2nc(C[C@H]3COCCN(Cc4cccc(Oc5ncccn5)c4)C3)ccc2n1 ZINC000257306237 568806363 /nfs/dbraw/zinc/80/63/63/568806363.db2.gz STJZQBFYBHBEMF-LJQANCHMSA-N 0 1 416.485 3.003 40 0 HGABMN O=C([O-])Cn1cc(C[N@H+]2CCC[C@H](c3nccnc3-c3ncc[nH]3)C2)c2ccccc21 ZINC000257334161 568814467 /nfs/dbraw/zinc/81/44/67/568814467.db2.gz YEUJDXXPWOSQNG-INIZCTEOSA-N 0 1 416.485 3.286 40 0 HGABMN O=C1c2cccn2[C@@H]2CN(Cc3ccc4c(c3)OCO4)C[C@H]2N1Cc1ccc(F)cc1 ZINC000306123989 568887106 /nfs/dbraw/zinc/88/71/06/568887106.db2.gz BCMFGUKFQMKVQU-NHCUHLMSSA-N 0 1 419.456 3.437 40 0 HGABMN COc1cccc(CN2CCC[C@]3(CN(Cc4cnc(C)[nH]4)CC(F)(F)C3)C2=O)c1 ZINC000306128384 568891207 /nfs/dbraw/zinc/89/12/07/568891207.db2.gz GZAVYJLTZBWRFV-NRFANRHFSA-N 0 1 418.488 3.377 40 0 HGABMN Cn1cc(CN2CCC[C@H](c3nc4ccc(NCc5ccccc5)cn4n3)C2)cn1 ZINC000306136292 568898291 /nfs/dbraw/zinc/89/82/91/568898291.db2.gz PPAOJJOCTQWQIC-FQEVSTJZSA-N 0 1 401.518 3.455 40 0 HGABMN COc1ccc(CN2C(=O)c3cccn3[C@H]3CN(Cc4scnc4C)C[C@@H]32)cc1 ZINC000306144652 568906027 /nfs/dbraw/zinc/90/60/27/568906027.db2.gz ZKZCNVVPSJHILW-PMACEKPBSA-N 0 1 408.527 3.343 40 0 HGABMN COC(=O)c1ccc2c(c1)CCN(c1cc(N[C@@H](CO)C(C)C)nc(C(C)C)n1)C2 ZINC000329025290 568973558 /nfs/dbraw/zinc/97/35/58/568973558.db2.gz PFKUQZVGTUEUCQ-IBGZPJMESA-N 0 1 412.534 3.378 40 0 HGABMN COc1ccc(S(=O)(=O)Nc2cnc(Oc3ccccc3F)nc2)cc1OC ZINC000224286868 569056843 /nfs/dbraw/zinc/05/68/43/569056843.db2.gz TYFCJIXLKAIXDX-UHFFFAOYSA-N 0 1 405.407 3.226 40 0 HGABMN CC(=O)N1CCc2nc3cc([C@@H]4CCCC[N@H+]4C[C@@H]4CC=CCC4)[n-]n3c(=O)c2C1 ZINC000247929468 569315848 /nfs/dbraw/zinc/31/58/48/569315848.db2.gz JKEUSCCXKRDTLI-UTKZUKDTSA-N 0 1 409.534 3.223 40 0 HGABMN COc1ccccc1N1C(=O)/C(=C/c2cccn2-c2ccccc2)C(=O)NC1=S ZINC000006954911 569335870 /nfs/dbraw/zinc/33/58/70/569335870.db2.gz DJYZBRSJMAWICQ-SAPNQHFASA-N 0 1 403.463 3.317 40 0 HGABMN Cn1cc(CN2CCC[C@H]([C@@H](NC(=O)Cc3ccccc3)c3ccccn3)C2)cn1 ZINC000019290670 569345391 /nfs/dbraw/zinc/34/53/91/569345391.db2.gz PKBWIODTSVJKRX-XUZZJYLKSA-N 0 1 403.530 3.127 40 0 HGABMN C[C@H](CN(C)C(=O)CN1CC[C@@H](c2cc(=O)n3c(n2)CCCCC3)C1)c1ccccc1 ZINC000019455877 569345449 /nfs/dbraw/zinc/34/54/49/569345449.db2.gz CYTBWQLIRQCWPO-TZIWHRDSSA-N 0 1 422.573 3.021 40 0 HGABMN CC(C)c1cc(N2CCc3ccc(Br)cc3C2)nc(N[C@H](C)CO)n1 ZINC000329000081 571306366 /nfs/dbraw/zinc/30/63/66/571306366.db2.gz JYZGOYRYTKQAKJ-CYBMUJFWSA-N 0 1 405.340 3.718 40 0 HGABMN COC[C@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccccc3)CC2)cs1 ZINC000225465927 291237682 /nfs/dbraw/zinc/23/76/82/291237682.db2.gz BLGJCTWHJGNCNI-LJQANCHMSA-N 0 1 401.576 3.238 40 0 biogenic,in-vitro HGABMN O=C(c1cccnc1)N1C[C@@H](F)[C@@H](OCc2nc3ccc(C(F)(F)F)cc3[nH]2)C1 ZINC000096112052 291244995 /nfs/dbraw/zinc/24/49/95/291244995.db2.gz WIMBWQQVJFBDRG-CJNGLKHVSA-N 0 1 408.355 3.356 40 0 biogenic,in-vitro HGABMN CN(C)C(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)c2cccc(N3CCCCC3)c2)C1 ZINC000072344737 524017873 /nfs/dbraw/zinc/01/78/73/524017873.db2.gz OEDKGAGIBUFIMV-GOSISDBHSA-N 0 1 409.534 3.122 40 0 HGABMN O=C1c2cccc3c(N4CC[NH2+]CC4)ccc(c23)C(=O)N1c1cc(Cl)ccc1[O-] ZINC000005344596 557645769 /nfs/dbraw/zinc/64/57/69/557645769.db2.gz FQBZQPXSOQTUEY-UHFFFAOYSA-N 0 1 407.857 3.409 40 0 HGABMN CC(=O)[C@H](C[NH+]1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000005832066 557676674 /nfs/dbraw/zinc/67/66/74/557676674.db2.gz WYSBRMWWVGTIDC-PZJWPPBQSA-N 0 1 407.466 3.168 40 0 HGABMN COc1cc(CNCc2cccnc2)ccc1OCC(=O)N1CCc2ccccc21 ZINC000007274992 557738706 /nfs/dbraw/zinc/73/87/06/557738706.db2.gz LAUNKCZISFTWHE-UHFFFAOYSA-N 0 1 403.482 3.348 40 0 HGABMN COCCC(=O)N1CCC(c2ccc3c(n[nH]c3NCc3ccccc3F)n2)CC1 ZINC000019745141 558265761 /nfs/dbraw/zinc/26/57/61/558265761.db2.gz FFFNANQLSMWSNI-UHFFFAOYSA-N 0 1 411.481 3.452 40 0 HGABMN COc1ccccc1NC(=O)c1cnc([C@H]2CCCCN2C(=O)c2ccn[nH]2)nc1C ZINC000019753478 558272862 /nfs/dbraw/zinc/27/28/62/558272862.db2.gz UUHLVCFIGFPUSA-GOSISDBHSA-N 0 1 420.473 3.136 40 0 HGABMN COc1c(Br)cc(/C=C2\SC(=N)NC2=O)c(O)c1Br ZINC000013426737 558532539 /nfs/dbraw/zinc/53/25/39/558532539.db2.gz RSIZHIIWKFODSA-UTCJRWHESA-N 0 1 408.071 3.064 40 0 HGABMN Cc1cccc2[nH]c(C(=O)N3CCC(c4[nH]ncc4C(=O)N4CCCC4)CC3)cc21 ZINC000019236665 558855727 /nfs/dbraw/zinc/85/57/27/558855727.db2.gz ZUEVGKCKWYGYMY-UHFFFAOYSA-N 0 1 405.502 3.455 40 0 HGABMN Cc1nc2ccccc2n1C[C@@H](C)C(=O)Nc1ccccc1CN1CCN(C)CC1 ZINC000019286756 558860591 /nfs/dbraw/zinc/86/05/91/558860591.db2.gz YHYSWUOXAFNJOJ-GOSISDBHSA-N 0 1 405.546 3.367 40 0 HGABMN COc1ccccc1-c1ccccc1C[C@H]1CN(Cc2cnc(C)nc2)CCNC1=O ZINC000019287239 558860889 /nfs/dbraw/zinc/86/08/89/558860889.db2.gz JFZXEWJAGVNRSL-NRFANRHFSA-N 0 1 416.525 3.251 40 0 HGABMN O=C(c1cc([C@H]2CCCN(Cc3cccc(Cl)c3)C2)no1)N1CCC(O)CC1 ZINC000019293404 558865080 /nfs/dbraw/zinc/86/50/80/558865080.db2.gz CVWVRMLGLWYMEP-INIZCTEOSA-N 0 1 403.910 3.305 40 0 HGABMN C[C@@H](CC(=O)NC1CCN(Cc2cc(-c3ccccc3F)nn2C)CC1)n1cccn1 ZINC000019455464 558891727 /nfs/dbraw/zinc/89/17/27/558891727.db2.gz GRTNYLXUSZFFOR-KRWDZBQOSA-N 0 1 424.524 3.155 40 0 HGABMN C[C@H](CC(=O)NC1CCN(Cc2cc(-c3ccccc3F)nn2C)CC1)n1cccn1 ZINC000019455467 558891758 /nfs/dbraw/zinc/89/17/58/558891758.db2.gz GRTNYLXUSZFFOR-QGZVFWFLSA-N 0 1 424.524 3.155 40 0 HGABMN C[C@@H]1CN(C(=O)c2c[nH]nc2C2CCN(Cc3ccccc3F)CC2)C[C@H](C)O1 ZINC000019497344 558896168 /nfs/dbraw/zinc/89/61/68/558896168.db2.gz GELQOBTXWFMBTM-IYBDPMFKSA-N 0 1 400.498 3.178 40 0 HGABMN CC[C@H](CN1CCN(C)CC1)NC(=O)Cc1sc(C)nc1-c1cc(C)ccc1C ZINC000019500308 558898577 /nfs/dbraw/zinc/89/85/77/558898577.db2.gz ZMJBBWPCJHYFFK-LJQANCHMSA-N 0 1 414.619 3.420 40 0 HGABMN CCCc1cc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[n-]2)C[N@@H+](C(C)C)CC3)no1 ZINC000019525341 558906726 /nfs/dbraw/zinc/90/67/26/558906726.db2.gz AEKPLOYCTUMCRT-LJQANCHMSA-N 0 1 413.522 3.257 40 0 HGABMN CCCc1cc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[n-]2)C[N@H+](C(C)C)CC3)no1 ZINC000019525341 558906728 /nfs/dbraw/zinc/90/67/28/558906728.db2.gz AEKPLOYCTUMCRT-LJQANCHMSA-N 0 1 413.522 3.257 40 0 HGABMN CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccn[nH]2)C1 ZINC000019528994 558910389 /nfs/dbraw/zinc/91/03/89/558910389.db2.gz JNXFYOPRIUDBMA-XMMPIXPASA-N 0 1 402.498 3.288 40 0 HGABMN COc1ccc([C@H]2c3[nH]cnc3CCN2C(=O)CN(C)Cc2ccc(F)cc2)cc1 ZINC000019664119 558954618 /nfs/dbraw/zinc/95/46/18/558954618.db2.gz WPNOUWUTQMDMAI-QHCPKHFHSA-N 0 1 408.477 3.164 40 0 HGABMN O=C(CN1CC[C@@H](c2cc(CCOc3ccc(F)cc3)n[nH]2)C1)NC1CCCCC1 ZINC000072371247 558957954 /nfs/dbraw/zinc/95/79/54/558957954.db2.gz IRZFROVPHVAEGK-QGZVFWFLSA-N 0 1 414.525 3.409 40 0 HGABMN COCCC(=O)N1CC[C@@H](c2cc(CCOc3ccc(C(F)(F)F)cc3)[nH]n2)C1 ZINC000072371354 558958099 /nfs/dbraw/zinc/95/80/99/558958099.db2.gz NAYVVZNYXDPUCF-CQSZACIVSA-N 0 1 411.424 3.402 40 0 HGABMN CC(=O)N1CCc2c(nc([C@@H]3CCCN(C)C3)nc2NCCc2cccc(C)c2)C1 ZINC000072373391 558961109 /nfs/dbraw/zinc/96/11/09/558961109.db2.gz HABRQNJFNUTJER-HXUWFJFHSA-N 0 1 407.562 3.153 40 0 HGABMN O=C(c1ccn[nH]1)N1CC[C@@H](c2cc(CCOc3cccc(C(F)(F)F)c3)n[nH]2)C1 ZINC000072380210 558968284 /nfs/dbraw/zinc/96/82/84/558968284.db2.gz NWSKLWUHYKEDFO-CYBMUJFWSA-N 0 1 419.407 3.403 40 0 HGABMN Cc1nnnn1-c1ccc(CC(=O)N2CCCC[C@H]2c2nc3ccc(C)cc3[nH]2)cc1 ZINC000072389456 558970039 /nfs/dbraw/zinc/97/00/39/558970039.db2.gz HLXRWFBQICNGEG-NRFANRHFSA-N 0 1 415.501 3.452 40 0 HGABMN Cc1nc([C@H]2CCCN2C(=O)CN2CCCC2)ccc1C(=O)NCc1ccc(F)cc1 ZINC000019709342 558971425 /nfs/dbraw/zinc/97/14/25/558971425.db2.gz RTENBSYVXHYSOW-JOCHJYFZSA-N 0 1 424.520 3.218 40 0 HGABMN CC(=O)N1CCc2nc([C@H]3CCCN(C)C3)nc(NCc3cccc(C)c3C)c2C1 ZINC000019711312 558973369 /nfs/dbraw/zinc/97/33/69/558973369.db2.gz UVXNJRTZBNRLAC-FQEVSTJZSA-N 0 1 407.562 3.419 40 0 HGABMN COc1cc(CN2CCC([C@H](NC(C)=O)c3nccs3)CC2)cc(OC)c1OC ZINC000072394569 558973550 /nfs/dbraw/zinc/97/35/50/558973550.db2.gz JVMBGKMVXFTFKA-IBGZPJMESA-N 0 1 419.547 3.258 40 0 HGABMN COc1ccc(OC)c(-c2[nH]nc(C(=O)N3CC[C@](O)(c4ccc(C)cc4)C3)c2C)c1 ZINC000019718137 558981189 /nfs/dbraw/zinc/98/11/89/558981189.db2.gz HVNUBZLJNZPVIH-XMMPIXPASA-N 0 1 421.497 3.444 40 0 HGABMN CC(C)n1cnc2c1[C@H](C(=O)N1CCN(C(C)C)CC1)N(Cc1ccccc1)CC2 ZINC000096037546 559091376 /nfs/dbraw/zinc/09/13/76/559091376.db2.gz XJTZJYYFGGDVBM-HSZRJFAPSA-N 0 1 409.578 3.116 40 0 HGABMN CC(C)CCNC(=O)c1cnc(-c2noc3cc(N4CCN(C)CC4)ccc32)s1 ZINC000096154603 559098944 /nfs/dbraw/zinc/09/89/44/559098944.db2.gz NLHHOXSJIRNXFJ-UHFFFAOYSA-N 0 1 413.547 3.479 40 0 HGABMN CN1CCN(c2ccc3c(c2)onc3-c2ncc(C(=O)NCc3ccco3)s2)CC1 ZINC000096154598 559098954 /nfs/dbraw/zinc/09/89/54/559098954.db2.gz XIXSGSWEQMJWMT-UHFFFAOYSA-N 0 1 423.498 3.226 40 0 HGABMN O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCCCC1)c1ccc(F)cc1 ZINC000585262405 559110857 /nfs/dbraw/zinc/11/08/57/559110857.db2.gz PGMRRVMFXPBRAW-CZYKHXBRSA-N 0 1 416.468 3.130 40 0 HGABMN COCCOc1cc(CN2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OC ZINC000585270004 559116201 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KZKQKXSNOJQDFE-NRFANRHFSA-N 0 1 416.485 3.105 40 0 HGABMN CN(C)CC(=O)N1CCCC[C@@H]1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 ZINC000072377179 558966530 /nfs/dbraw/zinc/96/65/30/558966530.db2.gz UERBNJJDXNBNPK-MRXNPFEDSA-N 0 1 407.440 3.360 40 0 HGABMN CCN(CC)c1ncc(CN2CCC[C@@H](c3ccc(C(=O)N(C)C)cn3)C2)s1 ZINC000019705896 558968356 /nfs/dbraw/zinc/96/83/56/558968356.db2.gz IIDQZJYVLNMLHS-QGZVFWFLSA-N 0 1 401.580 3.466 40 0 HGABMN CCOc1ncc([C@]2(O)CC[C@H]3CN(Cc4ccc(F)c(F)c4)C[C@H]32)c(OCC)n1 ZINC000072392648 558972338 /nfs/dbraw/zinc/97/23/38/558972338.db2.gz XCEPVPSBQKYNIW-LBUQITIBSA-N 0 1 419.472 3.282 40 0 HGABMN CCSc1ncc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cn1 ZINC000072393033 558972708 /nfs/dbraw/zinc/97/27/08/558972708.db2.gz HXJPYOPQHOJTMW-QGZVFWFLSA-N 0 1 408.531 3.114 40 0 HGABMN COc1ccc(-c2cc(C(=O)N3CC[C@@](O)(c4ccc(C)cc4)C3)n[nH]2)c(OC)c1 ZINC000019716246 558977881 /nfs/dbraw/zinc/97/78/81/558977881.db2.gz PDGUFMGZHZSFGP-QHCPKHFHSA-N 0 1 407.470 3.136 40 0 HGABMN O[C@H]1[C@H](Oc2cccc(F)c2)CCC[C@@H]1N1CCN(Cc2ccc(F)cc2)CC1 ZINC000585290349 559122963 /nfs/dbraw/zinc/12/29/63/559122963.db2.gz VEQXFJGPUNFPOG-YTFSRNRJSA-N 0 1 402.485 3.443 40 0 HGABMN CC(=O)N1CCc2nc3cc([C@@H]4CCCC[N@H+]4Cc4ccsc4)[n-]n3c(=O)c2C1 ZINC000100243019 559133161 /nfs/dbraw/zinc/13/31/61/559133161.db2.gz ALYSIIIQDDISDO-IBGZPJMESA-N 0 1 411.531 3.128 40 0 HGABMN N[C@@H](C(=O)NC[C@H]1CC[C@H](c2ccnc(Nc3cnccn3)n2)CC1)c1ccccc1 ZINC000100708848 559138191 /nfs/dbraw/zinc/13/81/91/559138191.db2.gz UYJWXRUVRXCYAF-LLGFUMIMSA-N 0 1 417.517 3.100 40 0 HGABMN C=C1N=C(SCC(=O)OCC)N[C@H](c2ccccc2OCC)C1C(=O)OCC ZINC000408992259 560662384 /nfs/dbraw/zinc/66/23/84/560662384.db2.gz SOIJTIZEURYFHC-GOSISDBHSA-N 0 1 406.504 3.219 40 0 HGABMN COC(=O)c1c2c(sc1NC(=O)c1ccccc1NS(C)(=O)=O)CCCC2 ZINC000006706864 560745472 /nfs/dbraw/zinc/74/54/72/560745472.db2.gz AOZJCOMNVNFSGZ-UHFFFAOYSA-N 0 1 408.501 3.037 40 0 HGABMN CCOC(=O)c1cccc(NS(=O)(=O)c2cc(Br)ccc2OC)c1 ZINC000007709568 560752024 /nfs/dbraw/zinc/75/20/24/560752024.db2.gz JTDKFEJQOMKCJO-UHFFFAOYSA-N 0 1 414.277 3.435 40 0 HGABMN CC1CC[NH+](CCCNC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)CC1 ZINC000010090299 560763094 /nfs/dbraw/zinc/76/30/94/560763094.db2.gz PDKJUPPYMZDVGR-UHFFFAOYSA-N 0 1 415.559 3.339 40 0 HGABMN COc1ccc(-c2noc(CNC(=O)C3CCN(Cc4ccccc4F)CC3)n2)cc1 ZINC000219424502 568491773 /nfs/dbraw/zinc/49/17/73/568491773.db2.gz RCYVKNVCVGOCRK-UHFFFAOYSA-N 0 1 424.476 3.413 40 0 HGABMN CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(OCC)c(NC(C)=O)c1 ZINC000223261303 568543219 /nfs/dbraw/zinc/54/32/19/568543219.db2.gz MMVKHRBOCPOBMY-UHFFFAOYSA-N 0 1 406.460 3.021 40 0 HGABMN COc1ccc(NS(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)c2cccnc12 ZINC000223349435 568546019 /nfs/dbraw/zinc/54/60/19/568546019.db2.gz YIWOZQKHAUZCQA-UHFFFAOYSA-N 0 1 419.846 3.143 40 0 HGABMN Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H](C)c3ccccc3)s2)cc1 ZINC000223745093 568557918 /nfs/dbraw/zinc/55/79/18/568557918.db2.gz ATCCMCREEOWJAO-CYBMUJFWSA-N 0 1 402.501 3.138 40 0 HGABMN 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