smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccc1 ZINC000102522986 130175248 /nfs/dbraw/zinc/17/52/48/130175248.db2.gz FDRMGJGKJQYRNA-ZHHPLPSFSA-N 0 3 462.525 3.693 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000102864513 130336506 /nfs/dbraw/zinc/33/65/06/130336506.db2.gz LHZKHJVORKZAIN-WZLGSTDNSA-N 0 3 492.572 3.560 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102883134 130362692 /nfs/dbraw/zinc/36/26/92/130362692.db2.gz WTVQZBJXILTTNS-AYWGPLOBSA-N 0 3 452.551 3.776 50 30 JHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102887962 130369196 /nfs/dbraw/zinc/36/91/96/130369196.db2.gz QGQGSBBLNDBQKI-SBXHHDGASA-N 0 3 482.577 3.953 50 30 JHEAHN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@H]12 ZINC000035872011 518931322 /nfs/dbraw/zinc/93/13/22/518931322.db2.gz CTNWCIPAOXYXMJ-JTHBVZDNSA-N 0 3 459.512 3.750 50 30 JHEAHN C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)CC1CC1 ZINC000036309557 518980674 /nfs/dbraw/zinc/98/06/74/518980674.db2.gz BKGAFTQCMHUECS-WIOPSUGQSA-N 0 3 484.662 3.837 50 30 JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000009179076 519010883 /nfs/dbraw/zinc/01/08/83/519010883.db2.gz HUTQADDRVCTMBG-AYWGPLOBSA-N 0 3 450.535 3.633 50 30 JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)cc2)cc1 ZINC000020393255 519020565 /nfs/dbraw/zinc/02/05/65/519020565.db2.gz LXLBQBLIAGATLY-QHCPKHFHSA-N 0 3 450.535 3.877 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)cc2)cc1 ZINC000020393255 519020575 /nfs/dbraw/zinc/02/05/75/519020575.db2.gz LXLBQBLIAGATLY-QHCPKHFHSA-N 0 3 450.535 3.877 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(Br)cc1 ZINC000009008793 520654432 /nfs/dbraw/zinc/65/44/32/520654432.db2.gz ULARRXBDNLETMU-LFVOPCPISA-N 0 3 458.356 3.608 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000009313050 520654741 /nfs/dbraw/zinc/65/47/41/520654741.db2.gz GSUZVZBVUZUVNY-IYGWJSLMSA-N 0 3 464.562 3.782 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000009313050 520654746 /nfs/dbraw/zinc/65/47/46/520654746.db2.gz GSUZVZBVUZUVNY-IYGWJSLMSA-N 0 3 464.562 3.782 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000016806216 520657006 /nfs/dbraw/zinc/65/70/06/520657006.db2.gz WZRKAUJHNGBNBF-QFIPXVFZSA-N 0 3 483.521 3.532 50 30 JHEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000009328556 521755027 /nfs/dbraw/zinc/75/50/27/521755027.db2.gz YYPBJROCEHJCAM-IUKMQXEJSA-N 0 3 472.541 3.955 50 30 JHEAHN COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009236403 524172917 /nfs/dbraw/zinc/17/29/17/524172917.db2.gz KYDRERRHEZWTRX-DEOSSOPVSA-N 0 3 474.561 3.719 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(F)c3)oc21 ZINC000009123626 524256307 /nfs/dbraw/zinc/25/63/07/524256307.db2.gz WJOCCLXSRKMLTO-JBCNATCCSA-N 0 3 452.482 3.954 50 30 JHEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000008836242 524909336 /nfs/dbraw/zinc/90/93/36/524909336.db2.gz RYHQPEFZYILDLY-AYWGPLOBSA-N 0 3 464.518 3.823 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 ZINC000009358501 525390081 /nfs/dbraw/zinc/39/00/81/525390081.db2.gz RWDGWMUCKPDQMZ-DEOSSOPVSA-N 0 3 482.577 3.879 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000102498860 535417374 /nfs/dbraw/zinc/41/73/74/535417374.db2.gz SYVHUUSNVPDGHO-SBXHHDGASA-N 0 3 482.577 3.784 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1 ZINC000008818038 554701554 /nfs/dbraw/zinc/70/15/54/554701554.db2.gz AHUAFPVLXBJYHF-HSZRJFAPSA-N 0 3 489.532 3.619 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)c(C)c1 ZINC000008905401 554799917 /nfs/dbraw/zinc/79/99/17/554799917.db2.gz JJKYVQPXSBGUBO-QFIPXVFZSA-N 0 3 468.550 3.551 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Br)cc1 ZINC000008987596 554850186 /nfs/dbraw/zinc/85/01/86/554850186.db2.gz ZMYSKYRBQJGODW-NRFANRHFSA-N 0 3 497.393 3.935 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Br)cc1 ZINC000008987596 554850188 /nfs/dbraw/zinc/85/01/88/554850188.db2.gz ZMYSKYRBQJGODW-NRFANRHFSA-N 0 3 497.393 3.935 50 30 JHEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)ccc1OCC(C)C ZINC000013451455 555400913 /nfs/dbraw/zinc/40/09/13/555400913.db2.gz KLOCFKFHQTZSJT-QHCPKHFHSA-N 0 3 451.567 3.955 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000019883252 555527706 /nfs/dbraw/zinc/52/77/06/555527706.db2.gz XYEFOOGIYMLYQF-NRFANRHFSA-N 0 3 458.942 3.887 50 30 JHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019928714 555544280 /nfs/dbraw/zinc/54/42/80/555544280.db2.gz QVHDIYOZVFLCGS-DEOSSOPVSA-N 0 3 482.577 3.941 50 30 JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019928751 555544776 /nfs/dbraw/zinc/54/47/76/555544776.db2.gz BEFFUFMPMXJXNT-XMMPIXPASA-N 0 3 480.561 3.717 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000019938554 555556794 /nfs/dbraw/zinc/55/67/94/555556794.db2.gz IWUAQTKTBMSKNQ-QFIPXVFZSA-N 0 3 456.514 3.763 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000019938555 555556891 /nfs/dbraw/zinc/55/68/91/555556891.db2.gz IWUAQTKTBMSKNQ-JOCHJYFZSA-N 0 3 456.514 3.763 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)ccc1OC ZINC000019958102 555572150 /nfs/dbraw/zinc/57/21/50/555572150.db2.gz CMHNLKFUKUKBLV-XMMPIXPASA-N 0 3 482.577 3.941 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019972570 555574123 /nfs/dbraw/zinc/57/41/23/555574123.db2.gz CZRBJXVKVMMQLR-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000020029370 555604925 /nfs/dbraw/zinc/60/49/25/555604925.db2.gz HZIZHGGZXXNBFN-NRFANRHFSA-N 0 3 488.968 3.896 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000020081240 555630143 /nfs/dbraw/zinc/63/01/43/555630143.db2.gz WDGPRQHCAFNZGM-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020102555 555634546 /nfs/dbraw/zinc/63/45/46/555634546.db2.gz PYXYFWJNTYIRSZ-JOCHJYFZSA-N 0 3 467.522 3.832 50 30 JHEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000020191124 555692332 /nfs/dbraw/zinc/69/23/32/555692332.db2.gz IHQYFJGWXZSPLD-HSZRJFAPSA-N 0 3 452.551 3.967 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3OC)oc21 ZINC000020219422 555714425 /nfs/dbraw/zinc/71/44/25/555714425.db2.gz AYHIVDNSVDQNGU-QFIPXVFZSA-N 0 3 464.518 3.980 50 30 JHEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020219483 555714777 /nfs/dbraw/zinc/71/47/77/555714777.db2.gz RDJKREUDFHSTGP-FQEVSTJZSA-N 0 3 489.366 3.606 50 30 JHEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020219484 555714829 /nfs/dbraw/zinc/71/48/29/555714829.db2.gz RDJKREUDFHSTGP-HXUWFJFHSA-N 0 3 489.366 3.606 50 30 JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000020219534 555714850 /nfs/dbraw/zinc/71/48/50/555714850.db2.gz JXDTUBKXGYXOKT-HSZRJFAPSA-N 0 3 450.535 3.790 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)cc1Cl ZINC000020229920 555720647 /nfs/dbraw/zinc/72/06/47/555720647.db2.gz ZPFAFDYMBKXLOF-OAQYLSRUSA-N 0 3 458.942 3.887 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020263488 555745857 /nfs/dbraw/zinc/74/58/57/555745857.db2.gz YWTPZCQUAYQRAU-NRFANRHFSA-N 0 3 458.942 3.887 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000016734813 556155985 /nfs/dbraw/zinc/15/59/85/556155985.db2.gz HNOITDQCKZECOW-XMMPIXPASA-N 0 3 492.572 3.958 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000016956344 556187184 /nfs/dbraw/zinc/18/71/84/556187184.db2.gz DJRQQUHZSHQABJ-HSZRJFAPSA-N 0 3 468.550 3.576 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000017162764 556230189 /nfs/dbraw/zinc/23/01/89/556230189.db2.gz APWKKSQNTHIQKB-HSZRJFAPSA-N 0 3 468.550 3.551 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1C ZINC000017180382 556234831 /nfs/dbraw/zinc/23/48/31/556234831.db2.gz VOXOICLPSVCKSY-QFIPXVFZSA-N 0 3 468.550 3.551 50 30 JHEAHN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)C1c1ccccc1[N+](=O)[O-] ZINC000066091540 569677044 /nfs/dbraw/zinc/67/70/44/569677044.db2.gz OOFPKFKCIPQCLL-OAQYLSRUSA-N 0 3 454.479 3.998 50 30 JHEAHN COc1ccc(C(=O)Cc2nc3ccc(C(=O)N4CCN(C5CCCCC5)CC4)cc3[nH]c2=O)cc1 ZINC000085958869 569716766 /nfs/dbraw/zinc/71/67/66/569716766.db2.gz XMEDJEPQHWISDQ-BWAHOGKJSA-N 0 3 488.588 3.917 50 30 JHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000101313767 569792427 /nfs/dbraw/zinc/79/24/27/569792427.db2.gz YXNDBZZRZNEVEA-CRJQIMHWSA-N 0 3 476.573 3.948 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000102930882 569828208 /nfs/dbraw/zinc/82/82/08/569828208.db2.gz HFGVQKZZRFVEQH-MOBKVPTQSA-N 0 3 488.968 3.739 50 30 JHEAHN COc1ccccc1[C@@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCCN(C)C ZINC000102933089 569829001 /nfs/dbraw/zinc/82/90/01/569829001.db2.gz QGCAVVMKNHLNLK-SBXHHDGASA-N 0 3 474.561 3.563 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000103951017 569839523 /nfs/dbraw/zinc/83/95/23/569839523.db2.gz RTOPESHUUMVKJR-SBXHHDGASA-N 0 3 482.577 3.727 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102529046 130182256 /nfs/dbraw/zinc/18/22/56/130182256.db2.gz BSFCPCCTQMISHP-SBXHHDGASA-N 0 3 482.577 3.784 50 30 JHEAHN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000102557386 130206345 /nfs/dbraw/zinc/20/63/45/130206345.db2.gz FFWJXUXSBZHOBH-NXLSWJSLSA-N 0 3 480.561 3.620 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102605146 130222151 /nfs/dbraw/zinc/22/21/51/130222151.db2.gz KNJFDBVEPVDYFR-JBCNATCCSA-N 0 3 458.942 3.818 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102605146 130222155 /nfs/dbraw/zinc/22/21/55/130222155.db2.gz KNJFDBVEPVDYFR-JBCNATCCSA-N 0 3 458.942 3.818 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000102693213 130240276 /nfs/dbraw/zinc/24/02/76/130240276.db2.gz MXSNMHDAWWJRFZ-SBXHHDGASA-N 0 3 482.577 3.870 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC ZINC000102698444 130244777 /nfs/dbraw/zinc/24/47/77/130244777.db2.gz JJJXPDOVOKIYKJ-ZHHPLPSFSA-N 0 3 491.544 3.729 50 30 JHEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102726351 130270697 /nfs/dbraw/zinc/27/06/97/130270697.db2.gz BJNUGLDWAMWZBX-NHFXJNLRSA-N 0 3 477.344 3.748 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000102733056 130277039 /nfs/dbraw/zinc/27/70/39/130277039.db2.gz GGHVTWZZNWVFOM-MRJHHRETSA-N 0 3 458.942 3.731 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1OC ZINC000102932894 130413773 /nfs/dbraw/zinc/41/37/73/130413773.db2.gz XILGRUGOEXVVEK-SBXHHDGASA-N 0 3 482.577 3.784 50 30 JHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C[C@@H]12 ZINC000020612076 518660681 /nfs/dbraw/zinc/66/06/81/518660681.db2.gz BCPXYVPYKUKQAX-UNLCZIQNSA-N 0 3 452.595 3.847 50 30 biogenic JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000009122089 519011448 /nfs/dbraw/zinc/01/14/48/519011448.db2.gz HUTQADDRVCTMBG-ZHHPLPSFSA-N 0 3 450.535 3.633 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009244210 519011986 /nfs/dbraw/zinc/01/19/86/519011986.db2.gz OUXKIKZWZVWXSM-SBXHHDGASA-N 0 3 480.561 3.729 50 30 JHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020193141 519048853 /nfs/dbraw/zinc/04/88/53/519048853.db2.gz ZAVFFOXXJGFHFD-QHCPKHFHSA-N 0 3 464.518 3.510 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC ZINC000009065002 520651414 /nfs/dbraw/zinc/65/14/14/520651414.db2.gz VMMFPXSEMBLQHA-NXLSWJSLSA-N 0 3 482.577 3.784 50 30 JHEAHN CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000009360737 520780898 /nfs/dbraw/zinc/78/08/98/520780898.db2.gz KTJJYQIWMIDHRU-NXLSWJSLSA-N 0 3 482.577 3.952 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000009042480 520875800 /nfs/dbraw/zinc/87/58/00/520875800.db2.gz OVPNSBZURRHBNS-HSZRJFAPSA-N 0 3 468.550 3.633 50 30 JHEAHN COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000009241171 522953413 /nfs/dbraw/zinc/95/34/13/522953413.db2.gz KUJODEHOISHKBE-DEOSSOPVSA-N 0 3 482.577 3.884 50 30 biogenic JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(F)c1 ZINC000009073363 527091800 /nfs/dbraw/zinc/09/18/00/527091800.db2.gz QCOQDLOXEHOIII-NRFANRHFSA-N 0 3 450.514 3.620 50 30 JHEAHN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000102721170 535373816 /nfs/dbraw/zinc/37/38/16/535373816.db2.gz JRNIOCGMLITFKD-ZHHPLPSFSA-N 0 3 450.535 3.565 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000102711505 535417152 /nfs/dbraw/zinc/41/71/52/535417152.db2.gz MGJRRJFVXOTERW-SBXHHDGASA-N 0 3 482.577 3.864 50 30 JHEAHN COc1ccc(/C=N/OCC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1OC ZINC000001823791 553992999 /nfs/dbraw/zinc/99/29/99/553992999.db2.gz YWYJXHHOMBEBCW-BRJLIKDPSA-N 0 3 456.568 3.786 50 30 JHEAHN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)ccc1O ZINC000008846499 554745066 /nfs/dbraw/zinc/74/50/66/554745066.db2.gz WXOVWJKBYQJENF-HSZRJFAPSA-N 0 3 477.517 3.665 50 30 JHEAHN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCN(C)C ZINC000013427450 555400351 /nfs/dbraw/zinc/40/03/51/555400351.db2.gz LXRNLRZYNZQWGF-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000013427172 555400353 /nfs/dbraw/zinc/40/03/53/555400353.db2.gz LFIAQORQJJLZPJ-DEOSSOPVSA-N 0 3 482.577 3.941 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000013549861 555491224 /nfs/dbraw/zinc/49/12/24/555491224.db2.gz NKNYDZNVDJLXKB-HXUWFJFHSA-N 0 3 473.367 3.988 50 30 JHEAHN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC ZINC000019956585 555571468 /nfs/dbraw/zinc/57/14/68/555571468.db2.gz ZGMVUBAHSOWVEP-FQEVSTJZSA-N 0 3 474.941 3.506 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)ccc1OC ZINC000019958098 555571947 /nfs/dbraw/zinc/57/19/47/555571947.db2.gz CMHNLKFUKUKBLV-DEOSSOPVSA-N 0 3 482.577 3.941 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020100198 555633551 /nfs/dbraw/zinc/63/35/51/555633551.db2.gz CEKJHEYIJIBKDS-HSZRJFAPSA-N 0 3 452.551 3.932 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020100198 555633553 /nfs/dbraw/zinc/63/35/53/555633553.db2.gz CEKJHEYIJIBKDS-HSZRJFAPSA-N 0 3 452.551 3.932 50 30 JHEAHN COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000020150068 555666026 /nfs/dbraw/zinc/66/60/26/555666026.db2.gz OTSZHAIVZCEAID-QFIPXVFZSA-N 0 3 464.518 3.980 50 30 JHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020219342 555713759 /nfs/dbraw/zinc/71/37/59/555713759.db2.gz DQJIELFJEMNKDJ-XMMPIXPASA-N 0 3 478.545 3.553 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020219431 555714392 /nfs/dbraw/zinc/71/43/92/555714392.db2.gz GTBOSYIGLQPPQR-JOCHJYFZSA-N 0 3 464.518 3.980 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(Cl)cc1 ZINC000020219707 555715446 /nfs/dbraw/zinc/71/54/46/555715446.db2.gz KICOULKMDOVFBP-NRFANRHFSA-N 0 3 487.984 3.992 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(Cl)cc1 ZINC000020219707 555715447 /nfs/dbraw/zinc/71/54/47/555715447.db2.gz KICOULKMDOVFBP-NRFANRHFSA-N 0 3 487.984 3.992 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020230944 555721452 /nfs/dbraw/zinc/72/14/52/555721452.db2.gz XCKHJLFOGDIYTO-QFIPXVFZSA-N 0 3 456.514 3.763 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020233322 555724265 /nfs/dbraw/zinc/72/42/65/555724265.db2.gz PBCYQSWNLSWJBQ-QHCPKHFHSA-N 0 3 468.550 3.633 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020263222 555745309 /nfs/dbraw/zinc/74/53/09/555745309.db2.gz VHGIFZIMKCAMAC-QFIPXVFZSA-N 0 3 456.539 3.915 50 30 JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC=C)cc2)cc1 ZINC000020263093 555745322 /nfs/dbraw/zinc/74/53/22/555745322.db2.gz LGZZBUNQPDIZPH-DEOSSOPVSA-N 0 3 462.546 3.956 50 30 JHEAHN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccncc3)cc2)c1 ZINC000100456688 569761586 /nfs/dbraw/zinc/76/15/86/569761586.db2.gz NOSXMBRLDNOMIO-IUKMQXEJSA-N 0 3 471.557 3.952 50 30 JHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102531679 130184985 /nfs/dbraw/zinc/18/49/85/130184985.db2.gz PSRJEXFZVREBMF-MOBKVPTQSA-N 0 3 467.522 3.755 50 30 JHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C ZINC000102881024 130357415 /nfs/dbraw/zinc/35/74/15/130357415.db2.gz SAKQPDGKWXPPRP-IAMBOQNYSA-N 0 3 467.566 3.525 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccncc1 ZINC000102897403 130379749 /nfs/dbraw/zinc/37/97/49/130379749.db2.gz JRLSDEGAFBCNNL-AYWGPLOBSA-N 0 3 451.567 3.880 50 30 JHEAHN C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)CC1CC1 ZINC000036309516 518981283 /nfs/dbraw/zinc/98/12/83/518981283.db2.gz VECJETCDGFPVQP-DHLKQENFSA-N 0 3 484.662 3.837 50 30 JHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000009009199 519060984 /nfs/dbraw/zinc/06/09/84/519060984.db2.gz ZXSNQQAIKRUBPL-BXKMTCNYSA-N 0 3 462.546 3.715 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)ccc1OC ZINC000009065001 520650920 /nfs/dbraw/zinc/65/09/20/520650920.db2.gz VMMFPXSEMBLQHA-SBXHHDGASA-N 0 3 482.577 3.784 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016731125 520656865 /nfs/dbraw/zinc/65/68/65/520656865.db2.gz CSQSUODRNHPPMG-NRFANRHFSA-N 0 3 455.486 3.962 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000020324681 520659916 /nfs/dbraw/zinc/65/99/16/520659916.db2.gz LLVDAGDUSDBRMV-OSPHWJPCSA-N 0 3 492.572 3.717 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F ZINC000020292520 520660571 /nfs/dbraw/zinc/66/05/71/520660571.db2.gz FKHJCQRXBSGJMU-QFIPXVFZSA-N 0 3 454.498 3.517 50 30 JHEAHN COc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(C#CC(C)(C)O)s4)N4CCC[C@@]34C2=O)cc1 ZINC000014969570 524041018 /nfs/dbraw/zinc/04/10/18/524041018.db2.gz GSPOEEVWXZBSGQ-NHZRIVAWSA-N 0 3 450.604 3.817 50 30 JHEAHN COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2 ZINC000011910160 524418690 /nfs/dbraw/zinc/41/86/90/524418690.db2.gz ZLBLFIDKOGKGFI-RUZDIDTESA-N 0 3 460.618 3.779 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cnn1-c1ccccc1 ZINC000009045692 525553368 /nfs/dbraw/zinc/55/33/68/525553368.db2.gz DISFPRINZYQVAI-QHCPKHFHSA-N 0 3 462.525 3.850 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009007847 554861564 /nfs/dbraw/zinc/86/15/64/554861564.db2.gz HAGVHELLGHRLTB-BUANBSPESA-N 0 3 497.592 3.580 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(OC)c1OC ZINC000013427524 555400500 /nfs/dbraw/zinc/40/05/00/555400500.db2.gz KJCBLDJLSJIBAV-HSZRJFAPSA-N 0 3 482.577 3.941 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013584010 555521410 /nfs/dbraw/zinc/52/14/10/555521410.db2.gz YRACOCMOZREUKF-NRFANRHFSA-N 0 3 453.495 3.524 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019928667 555544369 /nfs/dbraw/zinc/54/43/69/555544369.db2.gz SCWFWXWXPXPOLL-DEOSSOPVSA-N 0 3 482.577 3.941 50 30 JHEAHN COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1OC ZINC000019957038 555572097 /nfs/dbraw/zinc/57/20/97/555572097.db2.gz UWPNBNUMAQUHCE-IBGZPJMESA-N 0 3 489.366 3.606 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020065974 555625570 /nfs/dbraw/zinc/62/55/70/555625570.db2.gz HUWBFXXQRMCJKF-QFIPXVFZSA-N 0 3 483.521 3.532 50 30 JHEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2OC)c1C ZINC000020193290 555694681 /nfs/dbraw/zinc/69/46/81/555694681.db2.gz VXQHBMQFCRCTGQ-HSZRJFAPSA-N 0 3 497.592 3.737 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000020233401 555724309 /nfs/dbraw/zinc/72/43/09/555724309.db2.gz RZHYYNSZRUIPNZ-HSZRJFAPSA-N 0 3 450.535 3.790 50 30 JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC=C)cc2)cc1 ZINC000020263096 555745445 /nfs/dbraw/zinc/74/54/45/555745445.db2.gz LGZZBUNQPDIZPH-XMMPIXPASA-N 0 3 462.546 3.956 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020263491 555745885 /nfs/dbraw/zinc/74/58/85/555745885.db2.gz YWTPZCQUAYQRAU-OAQYLSRUSA-N 0 3 458.942 3.887 50 30 JHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020289804 555761617 /nfs/dbraw/zinc/76/16/17/555761617.db2.gz CYKHLDPHUKZJDO-RUZDIDTESA-N 0 3 492.572 3.943 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000020332794 555777259 /nfs/dbraw/zinc/77/72/59/555777259.db2.gz PXPWZUDVIXHOOT-XDHUDOTRSA-N 0 3 464.562 3.939 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000020332794 555777262 /nfs/dbraw/zinc/77/72/62/555777262.db2.gz PXPWZUDVIXHOOT-XDHUDOTRSA-N 0 3 464.562 3.939 50 30 JHEAHN CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000024147618 556124167 /nfs/dbraw/zinc/12/41/67/556124167.db2.gz ZDWGBBRETKSPHY-MUUNZHRXSA-N 0 3 475.589 3.826 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000016729502 556155311 /nfs/dbraw/zinc/15/53/11/556155311.db2.gz IYLTYBHVLRWCII-JOCHJYFZSA-N 0 3 456.514 3.763 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)c(C)c1 ZINC000017146121 556225966 /nfs/dbraw/zinc/22/59/66/556225966.db2.gz WVJAKJOGQSPACY-QHCPKHFHSA-N 0 3 468.550 3.551 50 30 JHEAHN CN(CCNC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1)Cc1ccccc1 ZINC000064838304 569637044 /nfs/dbraw/zinc/63/70/44/569637044.db2.gz YDVGHPMCZGPEIV-UHFFFAOYSA-N 0 3 497.624 3.875 50 30 JHEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)s1 ZINC000101101115 569782694 /nfs/dbraw/zinc/78/26/94/569782694.db2.gz APLWJPOVUMXYAW-HVESIFNPSA-N 0 3 478.412 3.896 50 30 JHEAHN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1 ZINC000102169258 569810436 /nfs/dbraw/zinc/81/04/36/569810436.db2.gz LIVFTDGCFHLBKM-ZHHPLPSFSA-N 0 3 451.567 3.798 50 30 JHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102859555 569824794 /nfs/dbraw/zinc/82/47/94/569824794.db2.gz GXHCGXXGUDBBFZ-MOBKVPTQSA-N 0 3 467.522 3.757 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1 ZINC000102875925 569826468 /nfs/dbraw/zinc/82/64/68/569826468.db2.gz MVPJDDQVVYJYPC-OBVHCKHUSA-N 0 3 452.942 3.670 50 30 JHEAHN C=CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)CC1CC1 ZINC000036309659 128392661 /nfs/dbraw/zinc/39/26/61/128392661.db2.gz MWUGBNQHDVXGIV-QPPBQGQZSA-N 0 3 488.625 3.668 50 30 JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1 ZINC000102506612 130161036 /nfs/dbraw/zinc/16/10/36/130161036.db2.gz GXDRROMJUFTEKI-OBVHCKHUSA-N 0 3 466.969 3.978 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000102628201 130227040 /nfs/dbraw/zinc/22/70/40/130227040.db2.gz ABBSTFIDKNWOJQ-OTQMSCLFSA-N 0 3 494.588 3.791 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102706305 130252647 /nfs/dbraw/zinc/25/26/47/130252647.db2.gz OSIYFMCJUHHRIK-YDJIHCHBSA-N 0 3 474.579 3.537 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 ZINC000102890199 130371640 /nfs/dbraw/zinc/37/16/40/130371640.db2.gz IIECXURKVVRBPT-NXLSWJSLSA-N 0 3 482.577 3.722 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009241303 519009493 /nfs/dbraw/zinc/00/94/93/519009493.db2.gz BWOYZKJDBGGQOD-SBXHHDGASA-N 0 3 480.561 3.642 50 30 JHEAHN C=CCOc1ccccc1CN1CCC([C@]2(C)NC(=O)N(Cc3cccc(OC)c3OC)C2=O)CC1 ZINC000011880782 519069257 /nfs/dbraw/zinc/06/92/57/519069257.db2.gz NCOUWGCBRSKPDH-NDEPHWFRSA-N 0 3 493.604 3.991 50 30 JHEAHN CC(C)(O)C#Cc1ccc(CN2CCC3(C[C@H]3C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1 ZINC000011912605 519330656 /nfs/dbraw/zinc/33/06/56/519330656.db2.gz WFMVJVXEJJWBKZ-MHZLTWQESA-N 0 3 471.645 3.760 50 30 JHEAHN CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(OC)cc3)CC2)C1=O ZINC000011970424 519342610 /nfs/dbraw/zinc/34/26/10/519342610.db2.gz VCONQFZOGQYUQB-HHHXNRCGSA-N 0 3 463.553 3.603 50 30 JHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009046844 520326008 /nfs/dbraw/zinc/32/60/08/520326008.db2.gz ULYMCHQKMZPKAO-JOCHJYFZSA-N 0 3 467.522 3.914 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000016731745 520657165 /nfs/dbraw/zinc/65/71/65/520657165.db2.gz MLIBKSBHXUUAEL-JOCHJYFZSA-N 0 3 484.524 3.541 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016731027 520658174 /nfs/dbraw/zinc/65/81/74/520658174.db2.gz NJSSHECTBFAURL-OAQYLSRUSA-N 0 3 471.485 3.663 50 30 JHEAHN CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000020358307 520774127 /nfs/dbraw/zinc/77/41/27/520774127.db2.gz OUUMKCQOSVZMMR-XMMPIXPASA-N 0 3 482.577 3.966 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009046778 521233355 /nfs/dbraw/zinc/23/33/55/521233355.db2.gz CQEJMCWKJAYGGM-ZHHPLPSFSA-N 0 3 452.551 3.776 50 30 JHEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)c1C ZINC000009008418 521360245 /nfs/dbraw/zinc/36/02/45/521360245.db2.gz YMUNSRIYMQACNB-OAQYLSRUSA-N 0 3 487.984 3.992 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000009070635 522917879 /nfs/dbraw/zinc/91/78/79/522917879.db2.gz KUJODEHOISHKBE-XMMPIXPASA-N 0 3 482.577 3.884 50 30 biogenic JHEAHN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000008996582 522952173 /nfs/dbraw/zinc/95/21/73/522952173.db2.gz HDPVAIJZCWENSY-MRJHHRETSA-N 0 3 488.968 3.739 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccc([N+](=O)[O-])c3)oc21 ZINC000009123578 524258256 /nfs/dbraw/zinc/25/82/56/524258256.db2.gz GQRSQCJKTJVHOK-MRJHHRETSA-N 0 3 479.489 3.723 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102504823 535285211 /nfs/dbraw/zinc/28/52/11/535285211.db2.gz RXUFSCGWJASRTA-UVDRRRQGSA-N 0 3 476.577 3.805 50 30 JHEAHN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(CC)CC)ccc1O ZINC000006193534 554517696 /nfs/dbraw/zinc/51/76/96/554517696.db2.gz HOVWHWDAROQYEB-NXLSWJSLSA-N 0 3 482.577 3.871 50 30 JHEAHN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(CC)CC)ccc1O ZINC000006193534 554517701 /nfs/dbraw/zinc/51/77/01/554517701.db2.gz HOVWHWDAROQYEB-NXLSWJSLSA-N 0 3 482.577 3.871 50 30 JHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000008817796 554700852 /nfs/dbraw/zinc/70/08/52/554700852.db2.gz QKECGTPUPPYZQE-HSZRJFAPSA-N 0 3 450.535 3.790 50 30 JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1F ZINC000008893286 554781884 /nfs/dbraw/zinc/78/18/84/554781884.db2.gz QJLGLHXGWRIWDL-OAQYLSRUSA-N 0 3 450.514 3.620 50 30 JHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009007832 554861275 /nfs/dbraw/zinc/86/12/75/554861275.db2.gz VQSAHSZFOWFSQV-SBXHHDGASA-N 0 3 482.577 3.866 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000013427124 555399858 /nfs/dbraw/zinc/39/98/58/555399858.db2.gz VOBTXVDBKGCBRK-HSZRJFAPSA-N 0 3 452.551 3.932 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000013549858 555491333 /nfs/dbraw/zinc/49/13/33/555491333.db2.gz NKNYDZNVDJLXKB-FQEVSTJZSA-N 0 3 473.367 3.988 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)c(C)c1 ZINC000019928849 555544781 /nfs/dbraw/zinc/54/47/81/555544781.db2.gz QJTIWBWUEKIEPC-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000019928928 555545101 /nfs/dbraw/zinc/54/51/01/555545101.db2.gz XVCZEPDCZZABOV-DEOSSOPVSA-N 0 3 480.561 3.717 50 30 JHEAHN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCN(C)C ZINC000019929333 555546103 /nfs/dbraw/zinc/54/61/03/555546103.db2.gz LXRNLRZYNZQWGF-HSZRJFAPSA-N 0 3 452.551 3.932 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000019938498 555556533 /nfs/dbraw/zinc/55/65/33/555556533.db2.gz NNHVTZQDNHLSSE-GYCJOSAFSA-N 0 3 480.561 3.557 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cc(OC)ccc1OC ZINC000020133884 555658201 /nfs/dbraw/zinc/65/82/01/555658201.db2.gz BOXOFMSRIZAWDS-FQEVSTJZSA-N 0 3 473.595 3.697 50 30 JHEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)c1 ZINC000020150080 555666058 /nfs/dbraw/zinc/66/60/58/555666058.db2.gz HNRVXCANFCJWQR-HXUWFJFHSA-N 0 3 473.367 3.988 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020189517 555690835 /nfs/dbraw/zinc/69/08/35/555690835.db2.gz IENNHOBQMKFTBO-JOCHJYFZSA-N 0 3 467.522 3.914 50 30 JHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020193084 555694273 /nfs/dbraw/zinc/69/42/73/555694273.db2.gz LOPYWTCXJBIKMD-HSZRJFAPSA-N 0 3 497.592 3.737 50 30 JHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1 ZINC000020193164 555694309 /nfs/dbraw/zinc/69/43/09/555694309.db2.gz ZLDKCANNBGEQNJ-OAQYLSRUSA-N 0 3 456.926 3.641 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(OC)c(OC)c3)oc21 ZINC000020219410 555714048 /nfs/dbraw/zinc/71/40/48/555714048.db2.gz VZIGYKUOKHCEKO-QHCPKHFHSA-N 0 3 494.544 3.989 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000020228028 555718679 /nfs/dbraw/zinc/71/86/79/555718679.db2.gz LBRRRTCLXBQVOZ-XMMPIXPASA-N 0 3 480.561 3.799 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020233205 555723944 /nfs/dbraw/zinc/72/39/44/555723944.db2.gz FJODDEUUNLXRPC-QFIPXVFZSA-N 0 3 465.506 3.690 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1OC ZINC000020262993 555745033 /nfs/dbraw/zinc/74/50/33/555745033.db2.gz ZMUPBZQDNISRMA-QFIPXVFZSA-N 0 3 456.539 3.997 50 30 JHEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000020264750 555746959 /nfs/dbraw/zinc/74/69/59/555746959.db2.gz IXZYGVNKAPDQJV-NRFANRHFSA-N 0 3 474.941 3.506 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(O)c1 ZINC000020267123 555748656 /nfs/dbraw/zinc/74/86/56/555748656.db2.gz YBDPAKZWCPSYPP-QMHKHESXSA-N 0 3 450.535 3.636 50 30 JHEAHN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020289134 555759944 /nfs/dbraw/zinc/75/99/44/555759944.db2.gz SDKPIJSBDGDILH-DEOSSOPVSA-N 0 3 480.561 3.777 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000020307993 555763729 /nfs/dbraw/zinc/76/37/29/555763729.db2.gz OBSWHYGSCOMRCX-JOCHJYFZSA-N 0 3 456.514 3.763 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000016729497 556155249 /nfs/dbraw/zinc/15/52/49/556155249.db2.gz IYLTYBHVLRWCII-QFIPXVFZSA-N 0 3 456.514 3.763 50 30 JHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(OC)c(Cl)c1 ZINC000032776999 556492242 /nfs/dbraw/zinc/49/22/42/556492242.db2.gz UBQPSOZVKOSGNN-UHFFFAOYSA-N 0 3 450.008 3.885 50 30 JHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000101294106 569789836 /nfs/dbraw/zinc/78/98/36/569789836.db2.gz RIRQPSWLDGDDQZ-AYWGPLOBSA-N 0 3 450.535 3.633 50 30 JHEAHN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1 ZINC000102169254 569810391 /nfs/dbraw/zinc/81/03/91/569810391.db2.gz LIVFTDGCFHLBKM-AYWGPLOBSA-N 0 3 451.567 3.798 50 30 JHEAHN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1 ZINC000102169341 569810447 /nfs/dbraw/zinc/81/04/47/569810447.db2.gz QWOCYLUEDDJITP-AYWGPLOBSA-N 0 3 451.567 3.798 50 30 JHEAHN Cc1cc(C)c(S(=O)(=O)Oc2ccccc2C=NN=C2NC(=O)C(C(C)C)S2)c(C)c1 ZINC000252613925 570086387 /nfs/dbraw/zinc/08/63/87/570086387.db2.gz JEVGBXMXFOGIBJ-IBGZPJMESA-N 0 3 459.593 3.957 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 ZINC000102890200 130371745 /nfs/dbraw/zinc/37/17/45/130371745.db2.gz IIECXURKVVRBPT-SBXHHDGASA-N 0 3 482.577 3.722 50 30 JHEAHN C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F)CC1CC1 ZINC000036309204 518981369 /nfs/dbraw/zinc/98/13/69/518981369.db2.gz XQMDNYSRLQQTRP-REWPJTCUSA-N 0 3 488.625 3.668 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009334179 519010126 /nfs/dbraw/zinc/01/01/26/519010126.db2.gz UNGIURMLMCENKS-MOBKVPTQSA-N 0 3 465.506 3.533 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000020440317 519021307 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482.577 3.864 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Br)c1 ZINC000102883384 130363964 /nfs/dbraw/zinc/36/39/64/130363964.db2.gz XDTJUVXEQJDYPK-PGVNHDJNSA-N 0 3 497.393 3.779 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000102885511 130366169 /nfs/dbraw/zinc/36/61/69/130366169.db2.gz VYLOPGBNZZVDRC-ZHHPLPSFSA-N 0 3 468.550 3.561 50 30 JHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102887959 130369208 /nfs/dbraw/zinc/36/92/08/130369208.db2.gz QGQGSBBLNDBQKI-NXLSWJSLSA-N 0 3 482.577 3.953 50 30 JHEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102891839 130373316 /nfs/dbraw/zinc/37/33/16/130373316.db2.gz MWGVPGJFCQLZGJ-SBXHHDGASA-N 0 3 482.577 3.866 50 30 JHEAHN Cc1cc(OCc2ccccc2)ccc1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1 ZINC000102926951 130398924 /nfs/dbraw/zinc/39/89/24/130398924.db2.gz JKYAGFDLVZZXOV-IUKMQXEJSA-N 0 3 471.557 3.952 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000016731141 520655990 /nfs/dbraw/zinc/65/59/90/520655990.db2.gz MTVIXMCPVCGNJL-QFIPXVFZSA-N 0 3 468.525 3.841 50 30 JHEAHN CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000009244344 520771761 /nfs/dbraw/zinc/77/17/61/520771761.db2.gz VWYKVENLYHHIAK-SBXHHDGASA-N 0 3 482.577 3.809 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)cc1Cl ZINC000009067627 520875963 /nfs/dbraw/zinc/87/59/63/520875963.db2.gz DXNQFOQRFYHXQS-NRFANRHFSA-N 0 3 458.942 3.887 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000009333760 521233426 /nfs/dbraw/zinc/23/34/26/521233426.db2.gz BQRRKDVHOPIXMD-JBCNATCCSA-N 0 3 458.580 3.919 50 30 JHEAHN CCOc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)O[C@@H](C)COC)CC1 ZINC000009427323 521518679 /nfs/dbraw/zinc/51/86/79/521518679.db2.gz LBQDLGUGMPHNMD-VQTJNVASSA-N 0 3 489.576 3.540 50 30 JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1 ZINC000008816836 554699050 /nfs/dbraw/zinc/69/90/50/554699050.db2.gz FIRVMOCMGGOGAC-OAQYLSRUSA-N 0 3 450.514 3.620 50 30 JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1 ZINC000008816836 554699046 /nfs/dbraw/zinc/69/90/46/554699046.db2.gz FIRVMOCMGGOGAC-OAQYLSRUSA-N 0 3 450.514 3.620 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000008900261 554792414 /nfs/dbraw/zinc/79/24/14/554792414.db2.gz YACTXAXKLVFINV-SBXHHDGASA-N 0 3 482.577 3.866 50 30 JHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008996761 554857904 /nfs/dbraw/zinc/85/79/04/554857904.db2.gz LRYQKMJQODMLLE-QHCPKHFHSA-N 0 3 466.534 3.733 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc(Br)c1 ZINC000019882171 555527402 /nfs/dbraw/zinc/52/74/02/555527402.db2.gz BLKVUOCKOPLUCA-LJQANCHMSA-N 0 3 458.356 3.764 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(OC)c1OC ZINC000019972603 555573989 /nfs/dbraw/zinc/57/39/89/555573989.db2.gz BAVNYGPDLXUPOJ-QHCPKHFHSA-N 0 3 482.577 3.941 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000019972587 555574105 /nfs/dbraw/zinc/57/41/05/555574105.db2.gz ZBKWKNDKBMDFPD-HSZRJFAPSA-N 0 3 468.550 3.551 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000020130681 555655872 /nfs/dbraw/zinc/65/58/72/555655872.db2.gz HZLFSNPRZCPHLW-QFIPXVFZSA-N 0 3 483.521 3.532 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020150062 555666091 /nfs/dbraw/zinc/66/60/91/555666091.db2.gz KIMOJKYKQVOPPN-HXUWFJFHSA-N 0 3 473.595 3.697 50 30 JHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020193369 555694601 /nfs/dbraw/zinc/69/46/01/555694601.db2.gz UFAXPLDBXIUPJG-XMMPIXPASA-N 0 3 480.561 3.777 50 30 JHEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2OC)c1C ZINC000020193292 555694616 /nfs/dbraw/zinc/69/46/16/555694616.db2.gz VXQHBMQFCRCTGQ-QHCPKHFHSA-N 0 3 497.592 3.737 50 30 JHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020219341 555713766 /nfs/dbraw/zinc/71/37/66/555713766.db2.gz DQJIELFJEMNKDJ-DEOSSOPVSA-N 0 3 478.545 3.553 50 30 JHEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020219814 555716100 /nfs/dbraw/zinc/71/61/00/555716100.db2.gz BCXLYUFCZJSWJQ-HSZRJFAPSA-N 0 3 494.544 3.989 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020263478 555745888 /nfs/dbraw/zinc/74/58/88/555745888.db2.gz XDVOVAWFVJOSNS-QHCPKHFHSA-N 0 3 468.550 3.633 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000020264487 555746992 /nfs/dbraw/zinc/74/69/92/555746992.db2.gz SSXXDUYGBAPWTE-QFIPXVFZSA-N 0 3 456.514 3.763 50 30 JHEAHN CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCCN(C)C ZINC000024193093 556126363 /nfs/dbraw/zinc/12/63/63/556126363.db2.gz BUFWZCZUMGYLEN-NDEPHWFRSA-N 0 3 493.579 3.965 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000008462393 569591862 /nfs/dbraw/zinc/59/18/62/569591862.db2.gz HDTTYAXMDKSGRE-MRJHHRETSA-N 0 3 458.942 3.731 50 30 JHEAHN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000101249207 569788044 /nfs/dbraw/zinc/78/80/44/569788044.db2.gz PLRXHJNRIGJJLF-FBLLAGFSSA-N 0 3 485.496 3.635 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102433975 569813116 /nfs/dbraw/zinc/81/31/16/569813116.db2.gz WRKFEMBQVHWTFB-FEYWKWKCSA-N 0 3 452.551 3.857 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102433975 569813117 /nfs/dbraw/zinc/81/31/17/569813117.db2.gz WRKFEMBQVHWTFB-FEYWKWKCSA-N 0 3 452.551 3.857 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000009071150 124021835 /nfs/dbraw/zinc/02/18/35/124021835.db2.gz AADXJUVTEQXXLD-BUANBSPESA-N 0 3 497.592 3.580 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009071150 124021842 /nfs/dbraw/zinc/02/18/42/124021842.db2.gz AADXJUVTEQXXLD-BUANBSPESA-N 0 3 497.592 3.580 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009184849 124042451 /nfs/dbraw/zinc/04/24/51/124042451.db2.gz KCRRLPNTUGBACH-NXLSWJSLSA-N 0 3 482.577 3.784 50 30 JHEAHN C=CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036309087 128384745 /nfs/dbraw/zinc/38/47/45/128384745.db2.gz YKPFROJBLVIBKF-QPPBQGQZSA-N 0 3 470.635 3.528 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)cc1OC ZINC000102490816 130144790 /nfs/dbraw/zinc/14/47/90/130144790.db2.gz AIBDAEHGQJWKLH-SBXHHDGASA-N 0 3 482.577 3.784 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102529052 130182207 /nfs/dbraw/zinc/18/22/07/130182207.db2.gz BSFCPCCTQMISHP-NXLSWJSLSA-N 0 3 482.577 3.784 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000102711507 130258158 /nfs/dbraw/zinc/25/81/58/130258158.db2.gz MGJRRJFVXOTERW-NXLSWJSLSA-N 0 3 482.577 3.864 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccncc1 ZINC000102897402 130379706 /nfs/dbraw/zinc/37/97/06/130379706.db2.gz JRLSDEGAFBCNNL-ZHHPLPSFSA-N 0 3 451.567 3.880 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1Cl ZINC000102925014 130394842 /nfs/dbraw/zinc/39/48/42/130394842.db2.gz UTPHLGLAGNFCOT-MRJHHRETSA-N 0 3 458.942 3.731 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009045082 519010856 /nfs/dbraw/zinc/01/08/56/519010856.db2.gz MXNISEQRNZVOJG-AYWGPLOBSA-N 0 3 450.535 3.633 50 30 JHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020219770 520422068 /nfs/dbraw/zinc/42/20/68/520422068.db2.gz UJCRTUSHGVQQDG-XMMPIXPASA-N 0 3 476.577 3.962 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(OC)c1OC ZINC000009046353 520649182 /nfs/dbraw/zinc/64/91/82/520649182.db2.gz ZZOWZMGBEFCKDP-MOBKVPTQSA-N 0 3 452.551 3.776 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccnc1 ZINC000009374956 520650216 /nfs/dbraw/zinc/65/02/16/520650216.db2.gz XMFBGEUZCBRKII-AYWGPLOBSA-N 0 3 451.567 3.880 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccnc1 ZINC000009374954 520651367 /nfs/dbraw/zinc/65/13/67/520651367.db2.gz XMFBGEUZCBRKII-ZHHPLPSFSA-N 0 3 451.567 3.880 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)ccc1OC ZINC000009274365 520651389 /nfs/dbraw/zinc/65/13/89/520651389.db2.gz JNIRIZSBNCVNHM-SBXHHDGASA-N 0 3 482.577 3.784 50 30 JHEAHN COc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009046707 524105294 /nfs/dbraw/zinc/10/52/94/524105294.db2.gz BAMUMNMQGJPGLJ-HOGKFDNTSA-N 0 3 464.518 3.823 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3F)oc21 ZINC000009271549 524257207 /nfs/dbraw/zinc/25/72/07/524257207.db2.gz RZPHOAZDGFZCPF-JBCNATCCSA-N 0 3 452.482 3.954 50 30 JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Cl)c1 ZINC000009008400 527091984 /nfs/dbraw/zinc/09/19/84/527091984.db2.gz UOWYMKGPUQPHLM-HXUWFJFHSA-N 0 3 452.942 3.744 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000102625057 535417755 /nfs/dbraw/zinc/41/77/55/535417755.db2.gz ROWHJGLKSLBQEZ-ZHHPLPSFSA-N 0 3 470.541 3.995 50 30 JHEAHN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCN(C)C ZINC000102873460 535545609 /nfs/dbraw/zinc/54/56/09/535545609.db2.gz CHHKFEPQYLQUPA-ZHHPLPSFSA-N 0 3 452.551 3.776 50 30 JHEAHN COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC ZINC000102698441 536884694 /nfs/dbraw/zinc/88/46/94/536884694.db2.gz JJJXPDOVOKIYKJ-AYWGPLOBSA-N 0 3 491.544 3.729 50 30 JHEAHN COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC ZINC000008743865 554646872 /nfs/dbraw/zinc/64/68/72/554646872.db2.gz MADUETCEFCBSJO-QHCPKHFHSA-N 0 3 491.544 3.886 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000008836977 554737290 /nfs/dbraw/zinc/73/72/90/554737290.db2.gz WUXBHKRPAMLLOW-ZHHPLPSFSA-N 0 3 452.551 3.776 50 30 JHEAHN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1 ZINC000009008037 554862245 /nfs/dbraw/zinc/86/22/45/554862245.db2.gz VEJKVGPYEHKAID-HSZRJFAPSA-N 0 3 451.567 3.955 50 30 biogenic JHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019882672 555527651 /nfs/dbraw/zinc/52/76/51/555527651.db2.gz ROOSFYCFJCRKCK-IBGZPJMESA-N 0 3 488.338 3.887 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000013712834 555590526 /nfs/dbraw/zinc/59/05/26/555590526.db2.gz SKGGGHUKIJSPNX-QFIPXVFZSA-N 0 3 488.968 3.896 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020064688 555624899 /nfs/dbraw/zinc/62/48/99/555624899.db2.gz SOYDZASWJPEFMC-JOCHJYFZSA-N 0 3 467.522 3.832 50 30 JHEAHN COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000020149887 555665752 /nfs/dbraw/zinc/66/57/52/555665752.db2.gz YEFZZOIDRPNYLT-QHCPKHFHSA-N 0 3 494.544 3.989 50 30 JHEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c1 ZINC000020150111 555666379 /nfs/dbraw/zinc/66/63/79/555666379.db2.gz DKCUQNKAZDGJKR-HXUWFJFHSA-N 0 3 473.367 3.988 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020193065 555693975 /nfs/dbraw/zinc/69/39/75/555693975.db2.gz BZXUQGZLSRGGID-FQEVSTJZSA-N 0 3 473.595 3.697 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc([N+](=O)[O-])c3)oc21 ZINC000020219815 555716212 /nfs/dbraw/zinc/71/62/12/555716212.db2.gz AOWLDCPEDDPZJN-OAQYLSRUSA-N 0 3 479.489 3.880 50 30 JHEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c1 ZINC000020228837 555719520 /nfs/dbraw/zinc/71/95/20/555719520.db2.gz OAUYPBXARGHZLS-IBGZPJMESA-N 0 3 459.340 3.598 50 30 JHEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020231498 555721290 /nfs/dbraw/zinc/72/12/90/555721290.db2.gz KWSKOKKHZGMNOR-QFIPXVFZSA-N 0 3 488.968 3.896 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020263620 555745758 /nfs/dbraw/zinc/74/57/58/555745758.db2.gz PKCXWXMJZGPJKT-QFIPXVFZSA-N 0 3 467.522 3.914 50 30 JHEAHN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000026532731 556256123 /nfs/dbraw/zinc/25/61/23/556256123.db2.gz URSADQNVSUJERY-JOCHJYFZSA-N 0 3 456.514 3.768 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)cc1 ZINC000019794437 556373489 /nfs/dbraw/zinc/37/34/89/556373489.db2.gz QJLFJGYLJBZCLF-NRFANRHFSA-N 0 3 453.495 3.524 50 30 JHEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000082051582 569707974 /nfs/dbraw/zinc/70/79/74/569707974.db2.gz ROHRUTAYOFATLK-UWSRHUHGSA-N 0 3 450.623 3.844 50 30 biogenic JHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000101313564 569792224 /nfs/dbraw/zinc/79/22/24/569792224.db2.gz XTYQQIADFZNYJV-AYWGPLOBSA-N 0 3 450.535 3.633 50 30 JHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000101313813 569792298 /nfs/dbraw/zinc/79/22/98/569792298.db2.gz CEFFUTUUEMQSJX-WZLGSTDNSA-N 0 3 462.546 3.558 50 30 JHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000101313964 569792429 /nfs/dbraw/zinc/79/24/29/569792429.db2.gz DKZLFTNVACMLFN-IUKMQXEJSA-N 0 3 492.572 3.786 50 30 JHEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)ccc1OCC(C)C ZINC000102175624 569810886 /nfs/dbraw/zinc/81/08/86/569810886.db2.gz SPNIEDALIJKYHE-ZHHPLPSFSA-N 0 3 451.567 3.798 50 30 JHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000102929927 569827910 /nfs/dbraw/zinc/82/79/10/569827910.db2.gz GWLKDHQUYRNIFK-AYWGPLOBSA-N 0 3 452.551 3.857 50 30 JHEAHN CCOc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1 ZINC000004082757 194375983 /nfs/dbraw/zinc/37/59/83/194375983.db2.gz YKCMPIKMFACLOY-IBGZPJMESA-N 0 3 459.550 3.914 50 30 JHEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000020612086 195185872 /nfs/dbraw/zinc/18/58/72/195185872.db2.gz ROHRUTAYOFATLK-XKMUKXQASA-N 0 3 450.623 3.844 50 30 biogenic JHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102514046 130167626 /nfs/dbraw/zinc/16/76/26/130167626.db2.gz DVVSZAHVJQCHFR-ZHHPLPSFSA-N 0 3 452.551 3.856 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000102720220 130266212 /nfs/dbraw/zinc/26/62/12/130266212.db2.gz QKRBZTGRMBEMJR-SBXHHDGASA-N 0 3 482.577 3.864 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000102880705 130356974 /nfs/dbraw/zinc/35/69/74/130356974.db2.gz YACTXAXKLVFINV-NXLSWJSLSA-N 0 3 482.577 3.866 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1Cl ZINC000102882406 130360770 /nfs/dbraw/zinc/36/07/70/130360770.db2.gz OURRJNBOXGLJCR-JBCNATCCSA-N 0 3 486.952 3.509 50 30 JHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102887283 130368478 /nfs/dbraw/zinc/36/84/78/130368478.db2.gz XGYDMLFAAIIKLC-ZHHPLPSFSA-N 0 3 452.551 3.945 50 30 JHEAHN CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(OC)cc3[O-])CC2)C1=O ZINC000012163518 519340577 /nfs/dbraw/zinc/34/05/77/519340577.db2.gz DJZHNJQHRRJVHX-NDEPHWFRSA-N 0 3 475.589 3.560 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000009069517 520430938 /nfs/dbraw/zinc/43/09/38/520430938.db2.gz ZBRJHMUUAIWQFY-MOBKVPTQSA-N 0 3 456.514 3.606 50 30 JHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000009357411 520466366 /nfs/dbraw/zinc/46/63/66/520466366.db2.gz OHANEKXOSBAUPZ-GOBYDPEUSA-N 0 3 464.562 3.782 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000019787441 520653596 /nfs/dbraw/zinc/65/35/96/520653596.db2.gz VVONKGWFFDSTRF-VUPRTPEBSA-N 0 3 450.535 3.721 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000009066996 521233320 /nfs/dbraw/zinc/23/33/20/521233320.db2.gz WOJXOLCENQIKCD-JBCNATCCSA-N 0 3 458.942 3.731 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000009185013 521233886 /nfs/dbraw/zinc/23/38/86/521233886.db2.gz LHXDGNHLSIVWBE-ZHHPLPSFSA-N 0 3 470.541 3.997 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)cc1Cl ZINC000009042611 523370978 /nfs/dbraw/zinc/37/09/78/523370978.db2.gz RHJUXSVHCDMVGZ-JBCNATCCSA-N 0 3 458.942 3.731 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000009240688 523372060 /nfs/dbraw/zinc/37/20/60/523372060.db2.gz QXQIGQNACAWQSE-YDJIHCHBSA-N 0 3 473.913 3.630 50 30 JHEAHN COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1CCN(C)C ZINC000009358326 524746925 /nfs/dbraw/zinc/74/69/25/524746925.db2.gz ICKNRVTULLHQFT-HSZRJFAPSA-N 0 3 452.551 3.870 50 30 JHEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009301891 524889139 /nfs/dbraw/zinc/88/91/39/524889139.db2.gz RWQSNJOBVWTUEH-ZHHPLPSFSA-N 0 3 494.544 3.832 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Br)c1 ZINC000009271533 527176394 /nfs/dbraw/zinc/17/63/94/527176394.db2.gz UHPGYGQNLJNAEK-NRFANRHFSA-N 0 3 497.393 3.935 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Br)c1 ZINC000009271533 527176397 /nfs/dbraw/zinc/17/63/97/527176397.db2.gz UHPGYGQNLJNAEK-NRFANRHFSA-N 0 3 497.393 3.935 50 30 JHEAHN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)ccc1O ZINC000102483693 535687639 /nfs/dbraw/zinc/68/76/39/535687639.db2.gz CBGTVQNAZILGAK-SBXHHDGASA-N 0 3 482.577 3.871 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000008837396 554738386 /nfs/dbraw/zinc/73/83/86/554738386.db2.gz DLOMMWNVKPZXNR-DEOSSOPVSA-N 0 3 474.561 3.719 50 30 JHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000008837600 554738597 /nfs/dbraw/zinc/73/85/97/554738597.db2.gz AKRNRNMWPGIMDR-QHCPKHFHSA-N 0 3 450.535 3.790 50 30 JHEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000008902747 554796557 /nfs/dbraw/zinc/79/65/57/554796557.db2.gz LGKIMWOXOTUABN-MOBKVPTQSA-N 0 3 488.968 3.739 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000019972608 555574424 /nfs/dbraw/zinc/57/44/24/555574424.db2.gz IAKWJXZWAVVSCU-DEOSSOPVSA-N 0 3 482.577 3.941 50 30 JHEAHN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000020057191 555620368 /nfs/dbraw/zinc/62/03/68/555620368.db2.gz ZRRZXYNMIMWCCH-FQEVSTJZSA-N 0 3 458.942 3.887 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020219768 555715889 /nfs/dbraw/zinc/71/58/89/555715889.db2.gz XGIFRAUKIXKFOF-HSZRJFAPSA-N 0 3 462.550 3.571 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020232149 555722137 /nfs/dbraw/zinc/72/21/37/555722137.db2.gz GLOXOJVKBWHOFY-HSZRJFAPSA-N 0 3 468.550 3.633 50 30 JHEAHN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCCN(C)C ZINC000024147353 556123824 /nfs/dbraw/zinc/12/38/24/556123824.db2.gz DPIGIZBBLVJDNL-MHZLTWQESA-N 0 3 479.552 3.575 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000018085238 556285528 /nfs/dbraw/zinc/28/55/28/556285528.db2.gz MBBMUUOHZKVPFT-NRFANRHFSA-N 0 3 458.942 3.887 50 30 JHEAHN C=CCn1c(SCC(=O)NC[C@H](c2ccccc2)N(C)C)nc2sc3c(c2c1=O)CCC3 ZINC000032945182 556559990 /nfs/dbraw/zinc/55/99/90/556559990.db2.gz QLYGLZJKYFZMPF-GOSISDBHSA-N 0 3 468.648 3.644 50 30 JHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000101297235 569790002 /nfs/dbraw/zinc/79/00/02/569790002.db2.gz FLQJGZHBJRORQD-ZZIWUOEGSA-N 0 3 474.561 3.581 50 30 JHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000101313818 569792284 /nfs/dbraw/zinc/79/22/84/569792284.db2.gz CEFFUTUUEMQSJX-VAGBDARLSA-N 0 3 462.546 3.558 50 30 JHEAHN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1 ZINC000102169347 569810518 /nfs/dbraw/zinc/81/05/18/569810518.db2.gz QWOCYLUEDDJITP-ZHHPLPSFSA-N 0 3 451.567 3.798 50 30 JHEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)ccc1OCC(C)C ZINC000102175543 569810760 /nfs/dbraw/zinc/81/07/60/569810760.db2.gz HBFCXNUOSIWKAC-ZHHPLPSFSA-N 0 3 451.567 3.798 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)c(OCC)c2)cc1 ZINC000102933005 569829007 /nfs/dbraw/zinc/82/90/07/569829007.db2.gz IPRYJXSATHOHEF-SBXHHDGASA-N 0 3 482.577 3.866 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102482786 130136318 /nfs/dbraw/zinc/13/63/18/130136318.db2.gz WJTFCYVUWBBCCP-MOBKVPTQSA-N 0 3 467.522 3.675 50 30 JHEAHN COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102491534 130145795 /nfs/dbraw/zinc/14/57/95/130145795.db2.gz WCFSPNIGBDMXHP-SBXHHDGASA-N 0 3 474.561 3.563 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102514040 130167651 /nfs/dbraw/zinc/16/76/51/130167651.db2.gz DVVSZAHVJQCHFR-AYWGPLOBSA-N 0 3 452.551 3.856 50 30 JHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000102518145 130171163 /nfs/dbraw/zinc/17/11/63/130171163.db2.gz HXQGQUPAJCJDOD-ZHHPLPSFSA-N 0 3 452.551 3.857 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Br)cc1 ZINC000102521163 130173621 /nfs/dbraw/zinc/17/36/21/130173621.db2.gz MWIBQBUMCRTGCC-PGVNHDJNSA-N 0 3 497.393 3.779 50 30 JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1 ZINC000102536574 130191489 /nfs/dbraw/zinc/19/14/89/130191489.db2.gz QBEPZNWWEJEVIG-PGVNHDJNSA-N 0 3 466.969 3.978 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102605151 130222100 /nfs/dbraw/zinc/22/21/00/130222100.db2.gz KNJFDBVEPVDYFR-MRJHHRETSA-N 0 3 458.942 3.818 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102605151 130222106 /nfs/dbraw/zinc/22/21/06/130222106.db2.gz KNJFDBVEPVDYFR-MRJHHRETSA-N 0 3 458.942 3.818 50 30 JHEAHN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000102721171 130267047 /nfs/dbraw/zinc/26/70/47/130267047.db2.gz JRNIOCGMLITFKD-AYWGPLOBSA-N 0 3 450.535 3.565 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000102864504 130335660 /nfs/dbraw/zinc/33/56/60/130335660.db2.gz LHZKHJVORKZAIN-GOBYDPEUSA-N 0 3 492.572 3.560 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000102881411 130358216 /nfs/dbraw/zinc/35/82/16/130358216.db2.gz DRYFFEDWHALNMJ-ZHHPLPSFSA-N 0 3 452.551 3.776 50 30 JHEAHN COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000102888670 130369539 /nfs/dbraw/zinc/36/95/39/130369539.db2.gz WXHBRUHCHLGIFJ-AYWGPLOBSA-N 0 3 482.577 3.864 50 30 JHEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000102888672 130369551 /nfs/dbraw/zinc/36/95/51/130369551.db2.gz WXHBRUHCHLGIFJ-ZHHPLPSFSA-N 0 3 482.577 3.864 50 30 JHEAHN CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc(OC)cc3)CC2)C1=O ZINC000012190099 519342271 /nfs/dbraw/zinc/34/22/71/519342271.db2.gz LHBVTUVNDIVOMF-MUUNZHRXSA-N 0 3 459.590 3.854 50 30 JHEAHN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCCN(C)C ZINC000009243407 519865512 /nfs/dbraw/zinc/86/55/12/519865512.db2.gz UTRBLZJAGOGRAI-LYJWTBIJSA-N 0 3 487.556 3.717 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009353434 520651796 /nfs/dbraw/zinc/65/17/96/520651796.db2.gz SBSZDPUYYHJBEE-HOGKFDNTSA-N 0 3 467.522 3.675 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008922541 520652194 /nfs/dbraw/zinc/65/21/94/520652194.db2.gz YRWNADYNOLJUTK-MOBKVPTQSA-N 0 3 456.514 3.606 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000009312182 520653549 /nfs/dbraw/zinc/65/35/49/520653549.db2.gz GSUZVZBVUZUVNY-VAGBDARLSA-N 0 3 464.562 3.782 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000009312182 520653560 /nfs/dbraw/zinc/65/35/60/520653560.db2.gz GSUZVZBVUZUVNY-VAGBDARLSA-N 0 3 464.562 3.782 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000020518965 521238802 /nfs/dbraw/zinc/23/88/02/521238802.db2.gz OUSIXWOHBKBUPI-SSOJOUAXSA-N 0 3 494.588 3.947 50 30 JHEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000009123742 523375278 /nfs/dbraw/zinc/37/52/78/523375278.db2.gz IFOVQXUHKRUSEQ-ZHHPLPSFSA-N 0 3 452.551 3.811 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1OC ZINC000012468799 523549994 /nfs/dbraw/zinc/54/99/94/523549994.db2.gz LDQSRBGUBBBLQF-OAQYLSRUSA-N 0 3 458.942 3.887 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2OC)c(C)c1 ZINC000009071046 523551405 /nfs/dbraw/zinc/55/14/05/523551405.db2.gz NAQZIDFVOBIXNY-HSZRJFAPSA-N 0 3 468.550 3.551 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009403376 525221395 /nfs/dbraw/zinc/22/13/95/525221395.db2.gz WTRVPERZVWNLNV-QMHKHESXSA-N 0 3 450.535 3.549 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008836163 554735935 /nfs/dbraw/zinc/73/59/35/554735935.db2.gz SEBYFHKBEAHQEN-NHFXJNLRSA-N 0 3 473.595 3.541 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1 ZINC000008837048 554737534 /nfs/dbraw/zinc/73/75/34/554737534.db2.gz BCZAIHYAFSZQAW-NRFANRHFSA-N 0 3 452.942 3.826 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1 ZINC000008837048 554737536 /nfs/dbraw/zinc/73/75/36/554737536.db2.gz BCZAIHYAFSZQAW-NRFANRHFSA-N 0 3 452.942 3.826 50 30 JHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000008837601 554738651 /nfs/dbraw/zinc/73/86/51/554738651.db2.gz AKRNRNMWPGIMDR-HSZRJFAPSA-N 0 3 450.535 3.790 50 30 JHEAHN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1 ZINC000008900875 554793715 /nfs/dbraw/zinc/79/37/15/554793715.db2.gz HQIHECFLFJFSOC-HSZRJFAPSA-N 0 3 451.567 3.955 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000008905348 554799687 /nfs/dbraw/zinc/79/96/87/554799687.db2.gz QWXMFEFJTOLRRF-MOBKVPTQSA-N 0 3 456.539 3.759 50 30 JHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1C ZINC000009008044 554862217 /nfs/dbraw/zinc/86/22/17/554862217.db2.gz BEEIJSFRMRZGFQ-HXUWFJFHSA-N 0 3 473.957 3.602 50 30 JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000019928930 555545084 /nfs/dbraw/zinc/54/50/84/555545084.db2.gz XVCZEPDCZZABOV-XMMPIXPASA-N 0 3 480.561 3.717 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000019972574 555574130 /nfs/dbraw/zinc/57/41/30/555574130.db2.gz IDVALCMXQRUHQV-DEOSSOPVSA-N 0 3 482.577 3.941 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1OC ZINC000020065504 555625171 /nfs/dbraw/zinc/62/51/71/555625171.db2.gz YDWMYWBSBCANBX-HSZRJFAPSA-N 0 3 452.551 3.932 50 30 JHEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020228678 555719080 /nfs/dbraw/zinc/71/90/80/555719080.db2.gz VZYCTDQVYJJNFV-OAQYLSRUSA-N 0 3 458.942 3.887 50 30 JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1C ZINC000024116206 556122399 /nfs/dbraw/zinc/12/23/99/556122399.db2.gz PESQMSCDLMRLMI-QHCPKHFHSA-N 0 3 450.535 3.708 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000019787443 556370003 /nfs/dbraw/zinc/37/00/03/556370003.db2.gz VVONKGWFFDSTRF-HGCVRZETSA-N 0 3 450.535 3.721 50 30 JHEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)s1 ZINC000101072266 569781434 /nfs/dbraw/zinc/78/14/34/569781434.db2.gz KGNYPWLKHKRILM-GROYHEBESA-N 0 3 478.412 3.896 50 30 JHEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)ccc1OCC(C)C ZINC000102175620 569810811 /nfs/dbraw/zinc/81/08/11/569810811.db2.gz SPNIEDALIJKYHE-AYWGPLOBSA-N 0 3 451.567 3.798 50 30 JHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102930580 569828092 /nfs/dbraw/zinc/82/80/92/569828092.db2.gz QQLYBDAUQLTLNC-SBXHHDGASA-N 0 3 482.577 3.866 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009271492 124074139 /nfs/dbraw/zinc/07/41/39/124074139.db2.gz YBTKKPMGVCOVIR-BUANBSPESA-N 0 3 476.577 3.723 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000012615738 195054988 /nfs/dbraw/zinc/05/49/88/195054988.db2.gz GZPZIHXRZWFRPH-QHCPKHFHSA-N 0 3 468.550 3.551 50 30 biogenic JHEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102490866 130144826 /nfs/dbraw/zinc/14/48/26/130144826.db2.gz PPXTXCFPVKUIEK-MRJHHRETSA-N 0 3 458.942 3.731 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)cc1OC ZINC000102490828 130144902 /nfs/dbraw/zinc/14/49/02/130144902.db2.gz AIBDAEHGQJWKLH-NXLSWJSLSA-N 0 3 482.577 3.784 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(Cl)c1 ZINC000102514679 130168112 /nfs/dbraw/zinc/16/81/12/130168112.db2.gz WJETULOMFDONHT-OBVHCKHUSA-N 0 3 487.984 3.835 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(Cl)c1 ZINC000102514679 130168113 /nfs/dbraw/zinc/16/81/13/130168113.db2.gz WJETULOMFDONHT-OBVHCKHUSA-N 0 3 487.984 3.835 50 30 JHEAHN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000102618348 130225362 /nfs/dbraw/zinc/22/53/62/130225362.db2.gz GZFJDPWHBROAAJ-NXLSWJSLSA-N 0 3 480.561 3.620 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)cc1Cl ZINC000102925016 130394958 /nfs/dbraw/zinc/39/49/58/130394958.db2.gz UTPHLGLAGNFCOT-JBCNATCCSA-N 0 3 458.942 3.731 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(OC)cc1 ZINC000016741842 520657117 /nfs/dbraw/zinc/65/71/17/520657117.db2.gz OOPUEVSLSXMVMP-HSZRJFAPSA-N 0 3 468.550 3.633 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OCC)c2)cc1Cl ZINC000016733708 520876550 /nfs/dbraw/zinc/87/65/50/520876550.db2.gz GLWROSBUCSHSLS-JOCHJYFZSA-N 0 3 488.968 3.983 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009008437 521232839 /nfs/dbraw/zinc/23/28/39/521232839.db2.gz ZUQKQYUGGOHIBH-YDJIHCHBSA-N 0 3 457.596 3.922 50 30 JHEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c1C ZINC000009045848 521359450 /nfs/dbraw/zinc/35/94/50/521359450.db2.gz OFWKZOJUCIILTN-QFIPXVFZSA-N 0 3 467.566 3.647 50 30 JHEAHN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020443809 521425424 /nfs/dbraw/zinc/42/54/24/521425424.db2.gz AMLUTDJTJZQFHD-HJPURHCSSA-N 0 3 450.535 3.549 50 30 JHEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC ZINC000009044976 523373116 /nfs/dbraw/zinc/37/31/16/523373116.db2.gz ALDOSTUTTVAUKP-AYWGPLOBSA-N 0 3 466.578 3.985 50 30 JHEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC ZINC000009044972 523374164 /nfs/dbraw/zinc/37/41/64/523374164.db2.gz ALDOSTUTTVAUKP-ZHHPLPSFSA-N 0 3 466.578 3.985 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2OC)c(C)c1 ZINC000009071041 523553596 /nfs/dbraw/zinc/55/35/96/523553596.db2.gz NAQZIDFVOBIXNY-QHCPKHFHSA-N 0 3 468.550 3.551 50 30 JHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1C ZINC000009046165 524020827 /nfs/dbraw/zinc/02/08/27/524020827.db2.gz BJPTYRNTKBWATP-QFIPXVFZSA-N 0 3 467.566 3.681 50 30 JHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 ZINC000009334439 524054035 /nfs/dbraw/zinc/05/40/35/524054035.db2.gz LZNNHVXPODURCC-WOOAAIBNSA-N 0 3 461.331 3.962 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000009244205 525222740 /nfs/dbraw/zinc/22/27/40/525222740.db2.gz HOCZOGGKTJIHRG-HSZRJFAPSA-N 0 3 468.550 3.631 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000009244204 525390879 /nfs/dbraw/zinc/39/08/79/525390879.db2.gz HOCZOGGKTJIHRG-QHCPKHFHSA-N 0 3 468.550 3.631 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1 ZINC000009271693 525552026 /nfs/dbraw/zinc/55/20/26/525552026.db2.gz NYBRHODOLDKIBO-HSZRJFAPSA-N 0 3 489.532 3.619 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1OC ZINC000102932603 536561340 /nfs/dbraw/zinc/56/13/40/536561340.db2.gz ORZBYUZTVSGAPP-JBCNATCCSA-N 0 3 458.942 3.731 50 30 JHEAHN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)ccc1O ZINC000000720812 553772499 /nfs/dbraw/zinc/77/24/99/553772499.db2.gz WXOVWJKBYQJENF-QHCPKHFHSA-N 0 3 477.517 3.665 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009313039 555089152 /nfs/dbraw/zinc/08/91/52/555089152.db2.gz BUXAXHAXZXLFQV-NXLSWJSLSA-N 0 3 480.561 3.620 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1 ZINC000019923089 555540219 /nfs/dbraw/zinc/54/02/19/555540219.db2.gz HYDCZUVPWGKXRZ-FQEVSTJZSA-N 0 3 473.367 3.988 50 30 JHEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000013647439 555551710 /nfs/dbraw/zinc/55/17/10/555551710.db2.gz JIVDJJULCSZCDG-HSZRJFAPSA-N 0 3 464.518 3.980 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OC)c1 ZINC000019938458 555556510 /nfs/dbraw/zinc/55/65/10/555556510.db2.gz YGKWUCJOBXGWJE-XDHUDOTRSA-N 0 3 464.562 3.939 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020135562 555660007 /nfs/dbraw/zinc/66/00/07/555660007.db2.gz FDJNXEOZBGRSIE-QFIPXVFZSA-N 0 3 465.506 3.690 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000020229161 555719881 /nfs/dbraw/zinc/71/98/81/555719881.db2.gz MDKPNPCVNIRODS-HXUWFJFHSA-N 0 3 473.913 3.787 50 30 JHEAHN CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000024147355 556123790 /nfs/dbraw/zinc/12/37/90/556123790.db2.gz OCDYTIGKADAHPG-HHHXNRCGSA-N 0 3 479.552 3.657 50 30 JHEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000035363887 569682744 /nfs/dbraw/zinc/68/27/44/569682744.db2.gz XVVRRFBYFQNSIN-BUXHVDDVSA-N 0 3 450.623 3.843 50 30 biogenic JHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000101313763 569792342 /nfs/dbraw/zinc/79/23/42/569792342.db2.gz YXNDBZZRZNEVEA-YJBPAFNHSA-N 0 3 476.573 3.948 50 30 JHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101928244 569807961 /nfs/dbraw/zinc/80/79/61/569807961.db2.gz BDFLVLJUMAWRSU-HOGKFDNTSA-N 0 3 467.522 3.755 50 30 JHEAHN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102860385 569824816 /nfs/dbraw/zinc/82/48/16/569824816.db2.gz ZHRAYPOVFWDJRP-VAGBDARLSA-N 0 3 464.562 3.782 50 30 JHEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102490858 130144907 /nfs/dbraw/zinc/14/49/07/130144907.db2.gz PPXTXCFPVKUIEK-JBCNATCCSA-N 0 3 458.942 3.731 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cnn1-c1ccccc1 ZINC000102505582 130159527 /nfs/dbraw/zinc/15/95/27/130159527.db2.gz BJKPWGWSYJCALY-NXLSWJSLSA-N 0 3 458.562 3.863 50 30 JHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000102715683 130261952 /nfs/dbraw/zinc/26/19/52/130261952.db2.gz XMDWTMCFTIMHQE-ZHHPLPSFSA-N 0 3 466.534 3.576 50 30 JHEAHN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCCN(C)C ZINC000020358298 518876856 /nfs/dbraw/zinc/87/68/56/518876856.db2.gz JSNILTVCJMFVLH-NDEPHWFRSA-N 0 3 485.540 3.650 50 30 JHEAHN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCCN(C)C ZINC000020358299 518878929 /nfs/dbraw/zinc/87/89/29/518878929.db2.gz JSNILTVCJMFVLH-MUUNZHRXSA-N 0 3 485.540 3.650 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009271197 519010474 /nfs/dbraw/zinc/01/04/74/519010474.db2.gz RIQMETKDQSFHHO-MOBKVPTQSA-N 0 3 465.506 3.533 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009271196 519011198 /nfs/dbraw/zinc/01/11/98/519011198.db2.gz RIQMETKDQSFHHO-HOGKFDNTSA-N 0 3 465.506 3.533 50 30 JHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009239956 519041940 /nfs/dbraw/zinc/04/19/40/519041940.db2.gz QHPMACPXESXHOQ-HSZRJFAPSA-N 0 3 495.576 3.513 50 30 JHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009239953 519046288 /nfs/dbraw/zinc/04/62/88/519046288.db2.gz QHPMACPXESXHOQ-QHCPKHFHSA-N 0 3 495.576 3.513 50 30 JHEAHN CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(OC)c(OC)c3)CC2)C1=O ZINC000012167095 519340528 /nfs/dbraw/zinc/34/05/28/519340528.db2.gz GAJNVCJBUDPHMZ-NDEPHWFRSA-N 0 3 493.579 3.612 50 30 JHEAHN CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(OC)cc3[O-])CC2)C1=O ZINC000012163504 519343062 /nfs/dbraw/zinc/34/30/62/519343062.db2.gz DJZHNJQHRRJVHX-MUUNZHRXSA-N 0 3 475.589 3.560 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000009242353 520650866 /nfs/dbraw/zinc/65/08/66/520650866.db2.gz OLWHDLHBKMAZCY-AYWGPLOBSA-N 0 3 452.551 3.943 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000009242353 520650875 /nfs/dbraw/zinc/65/08/75/520650875.db2.gz OLWHDLHBKMAZCY-AYWGPLOBSA-N 0 3 452.551 3.943 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1 ZINC000009242518 520653236 /nfs/dbraw/zinc/65/32/36/520653236.db2.gz IQEOYILOQWHDRH-HOGKFDNTSA-N 0 3 470.953 3.875 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000009313308 520654318 /nfs/dbraw/zinc/65/43/18/520654318.db2.gz YKAHKPWCEQQGJL-FYPOKDMHSA-N 0 3 477.605 3.840 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000009313308 520654325 /nfs/dbraw/zinc/65/43/25/520654325.db2.gz YKAHKPWCEQQGJL-FYPOKDMHSA-N 0 3 477.605 3.840 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020133966 520659730 /nfs/dbraw/zinc/65/97/30/520659730.db2.gz ZMGVEUGMYZLLPE-GOSISDBHSA-N 0 3 458.540 3.588 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000019928865 520874409 /nfs/dbraw/zinc/87/44/09/520874409.db2.gz GEQZMVSUYMNAIJ-DEOSSOPVSA-N 0 3 465.594 3.990 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000016156098 520874510 /nfs/dbraw/zinc/87/45/10/520874510.db2.gz YFWIPBCNSDKKCC-JOCHJYFZSA-N 0 3 467.522 3.832 50 30 JHEAHN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020443827 521414398 /nfs/dbraw/zinc/41/43/98/521414398.db2.gz AMLUTDJTJZQFHD-WAIKUNEKSA-N 0 3 450.535 3.549 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3OC)oc21 ZINC000009333813 524258131 /nfs/dbraw/zinc/25/81/31/524258131.db2.gz JEZCRCQOWURWQV-MOBKVPTQSA-N 0 3 464.518 3.823 50 30 JHEAHN COc1cccc(C(=O)Cc2nc3ccc(C(=O)N4CCN(C5CCCCC5)CC4)cc3[nH]c2=O)c1 ZINC000015935195 525779891 /nfs/dbraw/zinc/77/98/91/525779891.db2.gz KBTWJEAXRCZFEC-BWAHOGKJSA-N 0 3 488.588 3.917 50 30 JHEAHN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000102563225 535688853 /nfs/dbraw/zinc/68/88/53/535688853.db2.gz RJBSEMCMKZKJNO-ZHHPLPSFSA-N 0 3 468.550 3.561 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1 ZINC000008817177 554699823 /nfs/dbraw/zinc/69/98/23/554699823.db2.gz AHUAFPVLXBJYHF-QHCPKHFHSA-N 0 3 489.532 3.619 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(OC)c(OC)c3)oc21 ZINC000008817349 554700088 /nfs/dbraw/zinc/70/00/88/554700088.db2.gz SFLOAILQQWNZCS-AYWGPLOBSA-N 0 3 494.544 3.832 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc(Br)c1 ZINC000008818317 554702133 /nfs/dbraw/zinc/70/21/33/554702133.db2.gz MVIRPLGOHIWZDI-WOOAAIBNSA-N 0 3 458.356 3.608 50 30 JHEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000008836241 554736113 /nfs/dbraw/zinc/73/61/13/554736113.db2.gz RYHQPEFZYILDLY-ZHHPLPSFSA-N 0 3 464.518 3.823 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000008837132 554737874 /nfs/dbraw/zinc/73/78/74/554737874.db2.gz GZPZIHXRZWFRPH-HSZRJFAPSA-N 0 3 468.550 3.551 50 30 biogenic JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000008922538 554819316 /nfs/dbraw/zinc/81/93/16/554819316.db2.gz YRWNADYNOLJUTK-HOGKFDNTSA-N 0 3 456.514 3.606 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000019883215 555527666 /nfs/dbraw/zinc/52/76/66/555527666.db2.gz MBBMUUOHZKVPFT-OAQYLSRUSA-N 0 3 458.942 3.887 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1ccc(OC)cc1 ZINC000019938376 555556088 /nfs/dbraw/zinc/55/60/88/555556088.db2.gz JKMLPISBALYRBR-QFIPXVFZSA-N 0 3 456.514 3.763 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000019972575 555573939 /nfs/dbraw/zinc/57/39/39/555573939.db2.gz IDVALCMXQRUHQV-XMMPIXPASA-N 0 3 482.577 3.941 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020100195 555633489 /nfs/dbraw/zinc/63/34/89/555633489.db2.gz CEKJHEYIJIBKDS-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020100195 555633494 /nfs/dbraw/zinc/63/34/94/555633494.db2.gz CEKJHEYIJIBKDS-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020135567 555660001 /nfs/dbraw/zinc/66/00/01/555660001.db2.gz FDJNXEOZBGRSIE-JOCHJYFZSA-N 0 3 465.506 3.690 50 30 JHEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020219813 555716251 /nfs/dbraw/zinc/71/62/51/555716251.db2.gz BCXLYUFCZJSWJQ-QHCPKHFHSA-N 0 3 494.544 3.989 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000020229163 555719868 /nfs/dbraw/zinc/71/98/68/555719868.db2.gz MDKPNPCVNIRODS-FQEVSTJZSA-N 0 3 473.913 3.787 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000012776225 556111188 /nfs/dbraw/zinc/11/11/88/556111188.db2.gz CKLTTZMKESVSSY-JOCHJYFZSA-N 0 3 456.539 3.915 50 30 JHEAHN COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000016956342 556187157 /nfs/dbraw/zinc/18/71/57/556187157.db2.gz DJRQQUHZSHQABJ-QHCPKHFHSA-N 0 3 468.550 3.576 50 30 JHEAHN C=CCn1c(SCC(=O)NC[C@@H](c2ccccc2)N(C)C)nc2sc3c(c2c1=O)CCC3 ZINC000032945181 556559983 /nfs/dbraw/zinc/55/99/83/556559983.db2.gz QLYGLZJKYFZMPF-SFHVURJKSA-N 0 3 468.648 3.644 50 30 JHEAHN Cc1cc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)ccc1OCc1ccccc1 ZINC000100487727 569762009 /nfs/dbraw/zinc/76/20/09/569762009.db2.gz MJJRBTCCESGRRS-NPJIAGGLSA-N 0 3 471.557 3.952 50 30 JHEAHN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102860391 569824701 /nfs/dbraw/zinc/82/47/01/569824701.db2.gz ZHRAYPOVFWDJRP-WZLGSTDNSA-N 0 3 464.562 3.782 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1F ZINC000102873981 569826126 /nfs/dbraw/zinc/82/61/26/569826126.db2.gz WSLFXTRVFDCZBU-XTNNDJGYSA-N 0 3 452.526 3.913 50 30 JHEAHN COc1ccc(/C=N/c2ccc3c(c2)[C@]24CCN5CC6=CCO[C@@H]7CC(=O)N3[C@@H]2[C@@H]7[C@H]6C[C@H]54)cc1 ZINC000043741716 569838268 /nfs/dbraw/zinc/83/82/68/569838268.db2.gz QELIINZXEUUVJI-PSZSTNJJSA-N 0 3 467.569 3.852 50 30 JHEAHN C=CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)CC1CC1 ZINC000105003432 569849483 /nfs/dbraw/zinc/84/94/83/569849483.db2.gz BKGAFTQCMHUECS-RDGATRHJSA-N 0 3 484.662 3.837 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000009066999 124019721 /nfs/dbraw/zinc/01/97/21/124019721.db2.gz WOJXOLCENQIKCD-MRJHHRETSA-N 0 3 458.942 3.731 50 30 JHEAHN COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102491528 130145766 /nfs/dbraw/zinc/14/57/66/130145766.db2.gz WCFSPNIGBDMXHP-NXLSWJSLSA-N 0 3 474.561 3.563 50 30 JHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102543502 130199493 /nfs/dbraw/zinc/19/94/93/130199493.db2.gz MCTQEDVANGLGDQ-AYWGPLOBSA-N 0 3 482.577 3.866 50 30 JHEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1 ZINC000102556111 130205939 /nfs/dbraw/zinc/20/59/39/130205939.db2.gz OJZQMJGWMPZRPS-SBXHHDGASA-N 0 3 457.530 3.644 50 30 JHEAHN CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000102563229 130210809 /nfs/dbraw/zinc/21/08/09/130210809.db2.gz RJBSEMCMKZKJNO-AYWGPLOBSA-N 0 3 468.550 3.561 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000102925192 130395526 /nfs/dbraw/zinc/39/55/26/130395526.db2.gz GQVXORVFVMJIOU-MOBKVPTQSA-N 0 3 456.514 3.606 50 30 JHEAHN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCCN(C)C ZINC000102928198 130401465 /nfs/dbraw/zinc/40/14/65/130401465.db2.gz HGFGNPDQXIGMIN-AYWGPLOBSA-N 0 3 452.551 3.776 50 30 JHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000009009198 519060625 /nfs/dbraw/zinc/06/06/25/519060625.db2.gz ZXSNQQAIKRUBPL-MZNJEOGPSA-N 0 3 462.546 3.715 50 30 JHEAHN C=CCOc1ccccc1CN1CCC2(CC1)C(=O)N(CCOC)C(=O)N2Cc1ccccc1 ZINC000014742473 519070871 /nfs/dbraw/zinc/07/08/71/519070871.db2.gz KBWFPLYLXOXBEN-UHFFFAOYSA-N 0 3 463.578 3.697 50 30 JHEAHN 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CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009122179 521233075 /nfs/dbraw/zinc/23/30/75/521233075.db2.gz KCRRLPNTUGBACH-SBXHHDGASA-N 0 3 482.577 3.784 50 30 JHEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)c1C ZINC000009070860 521359912 /nfs/dbraw/zinc/35/99/12/521359912.db2.gz YMUNSRIYMQACNB-NRFANRHFSA-N 0 3 487.984 3.992 50 30 JHEAHN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCN(C)C ZINC000009359953 521590499 /nfs/dbraw/zinc/59/04/99/521590499.db2.gz OUBCUHFBSLUPRG-AYWGPLOBSA-N 0 3 452.551 3.856 50 30 JHEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c1 ZINC000009174624 525757875 /nfs/dbraw/zinc/75/78/75/525757875.db2.gz SAHCIPOWVSZNOQ-YDJIHCHBSA-N 0 3 473.367 3.831 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Br)c1 ZINC000009271534 527175983 /nfs/dbraw/zinc/17/59/83/527175983.db2.gz UHPGYGQNLJNAEK-OAQYLSRUSA-N 0 3 497.393 3.935 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Br)c1 ZINC000009271534 527175989 /nfs/dbraw/zinc/17/59/89/527175989.db2.gz UHPGYGQNLJNAEK-OAQYLSRUSA-N 0 3 497.393 3.935 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000102518153 535285104 /nfs/dbraw/zinc/28/51/04/535285104.db2.gz HXQGQUPAJCJDOD-AYWGPLOBSA-N 0 3 452.551 3.857 50 30 JHEAHN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCN(C)C ZINC000006197149 554519234 /nfs/dbraw/zinc/51/92/34/554519234.db2.gz CHHKFEPQYLQUPA-AYWGPLOBSA-N 0 3 452.551 3.776 50 30 JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1 ZINC000008817960 554701163 /nfs/dbraw/zinc/70/11/63/554701163.db2.gz FIRVMOCMGGOGAC-NRFANRHFSA-N 0 3 450.514 3.620 50 30 JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1 ZINC000008817960 554701165 /nfs/dbraw/zinc/70/11/65/554701165.db2.gz FIRVMOCMGGOGAC-NRFANRHFSA-N 0 3 450.514 3.620 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000019925828 555541237 /nfs/dbraw/zinc/54/12/37/555541237.db2.gz DSZAZYPGHBAHGF-HXUWFJFHSA-N 0 3 474.579 3.694 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000020029372 555604934 /nfs/dbraw/zinc/60/49/34/555604934.db2.gz HZIZHGGZXXNBFN-OAQYLSRUSA-N 0 3 488.968 3.896 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020057848 555621153 /nfs/dbraw/zinc/62/11/53/555621153.db2.gz HCFXAUFAYFOFGO-JOCHJYFZSA-N 0 3 468.550 3.633 50 30 JHEAHN COC(=O)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020134080 555658480 /nfs/dbraw/zinc/65/84/80/555658480.db2.gz HIDMFCFNIYUSSI-JOCHJYFZSA-N 0 3 462.502 3.749 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc([N+](=O)[O-])cc3)oc21 ZINC000020219415 555714058 /nfs/dbraw/zinc/71/40/58/555714058.db2.gz LJJLYZLKYHPYDW-NRFANRHFSA-N 0 3 479.489 3.880 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020263617 555745892 /nfs/dbraw/zinc/74/58/92/555745892.db2.gz PKCXWXMJZGPJKT-JOCHJYFZSA-N 0 3 467.522 3.914 50 30 JHEAHN C=CCOc1ccccc1CN1CCC2(CC1)C(=O)N(Cc1cccc(OC)c1)C(=O)N2CCOC ZINC000014532440 555820206 /nfs/dbraw/zinc/82/02/06/555820206.db2.gz JGAPKTNFYOPQQS-UHFFFAOYSA-N 0 3 493.604 3.705 50 30 JHEAHN CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000024147698 556124113 /nfs/dbraw/zinc/12/41/13/556124113.db2.gz FUUDNTXLNRYOMF-MUUNZHRXSA-N 0 3 491.588 3.526 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000027663837 556303073 /nfs/dbraw/zinc/30/30/73/556303073.db2.gz BMHURLSROJYEGV-NRFANRHFSA-N 0 3 450.491 3.590 50 30 JHEAHN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCCN2CCCCCC2)c1 ZINC000064838396 569637117 /nfs/dbraw/zinc/63/71/17/569637117.db2.gz PZKWBHLBKIEKKD-UHFFFAOYSA-N 0 3 475.618 3.619 50 30 JHEAHN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102169978 569810520 /nfs/dbraw/zinc/81/05/20/569810520.db2.gz DXIIQHZOXIBCQH-ZHHPLPSFSA-N 0 3 452.551 3.800 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102433968 569813106 /nfs/dbraw/zinc/81/31/06/569813106.db2.gz WRKFEMBQVHWTFB-UGUGFTGJSA-N 0 3 452.551 3.857 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102433968 569813108 /nfs/dbraw/zinc/81/31/08/569813108.db2.gz WRKFEMBQVHWTFB-UGUGFTGJSA-N 0 3 452.551 3.857 50 30 JHEAHN C=C[C@](C)(O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000105004047 569849744 /nfs/dbraw/zinc/84/97/44/569849744.db2.gz IFIKAYDWOQVHMC-CPJSRVTESA-N 0 3 458.624 3.911 50 30 JHEAHN COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)C[C@@H]2C)c1 ZINC000252693169 570094440 /nfs/dbraw/zinc/09/44/40/570094440.db2.gz BHDFYQPSESKSJM-JQSKSPHYSA-N 0 3 454.611 3.733 50 30 biogenic JHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000102715680 130261986 /nfs/dbraw/zinc/26/19/86/130261986.db2.gz XMDWTMCFTIMHQE-AYWGPLOBSA-N 0 3 466.534 3.576 50 30 JHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1C ZINC000102877250 130350519 /nfs/dbraw/zinc/35/05/19/130350519.db2.gz JRMKGPJUKOYSJB-AYWGPLOBSA-N 0 3 451.567 3.942 50 30 JHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1C ZINC000102877252 130350588 /nfs/dbraw/zinc/35/05/88/130350588.db2.gz JRMKGPJUKOYSJB-ZHHPLPSFSA-N 0 3 451.567 3.942 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000102879544 130354689 /nfs/dbraw/zinc/35/46/89/130354689.db2.gz VJJOEDXNRJRNIG-SBXHHDGASA-N 0 3 482.577 3.866 50 30 JHEAHN C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1ccc(F)c(OC)c1)CC2 ZINC000012157757 519000325 /nfs/dbraw/zinc/00/03/25/519000325.db2.gz ZTHNJTOVFIEORL-FTJBHMTQSA-N 0 3 468.569 3.757 50 30 JHEAHN C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1ccc(OC)c(C)c1)CC2 ZINC000011840234 519000519 /nfs/dbraw/zinc/00/05/19/519000519.db2.gz OCONYBARUBGVHZ-SXOMAYOGSA-N 0 3 464.606 3.926 50 30 JHEAHN CC(C)(O)C#Cc1ccc(CN2CCC3(C[C@@H]3C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1 ZINC000011912604 519329783 /nfs/dbraw/zinc/32/97/83/519329783.db2.gz WFMVJVXEJJWBKZ-HHHXNRCGSA-N 0 3 471.645 3.760 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000009045279 520429669 /nfs/dbraw/zinc/42/96/69/520429669.db2.gz ZRPPZEBAHRWGCA-NXLSWJSLSA-N 0 3 482.577 3.866 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009070879 520843740 /nfs/dbraw/zinc/84/37/40/520843740.db2.gz VBNVRLFZUOGHPO-MOBKVPTQSA-N 0 3 467.522 3.757 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)cc1Cl ZINC000009067634 520875739 /nfs/dbraw/zinc/87/57/39/520875739.db2.gz DXNQFOQRFYHXQS-OAQYLSRUSA-N 0 3 458.942 3.887 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000009333761 521265501 /nfs/dbraw/zinc/26/55/01/521265501.db2.gz BQRRKDVHOPIXMD-MRJHHRETSA-N 0 3 458.580 3.919 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000009271647 522919423 /nfs/dbraw/zinc/91/94/23/522919423.db2.gz IKXSRMSAQWTOOX-XMMPIXPASA-N 0 3 482.577 3.884 50 30 JHEAHN COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000009122095 524168349 /nfs/dbraw/zinc/16/83/49/524168349.db2.gz NQVRVGZCMACTOL-MOBKVPTQSA-N 0 3 464.518 3.823 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(OC)c3OC)oc21 ZINC000020219417 524256938 /nfs/dbraw/zinc/25/69/38/524256938.db2.gz XJFLKYRKPHXUPP-JOCHJYFZSA-N 0 3 494.544 3.989 50 30 JHEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009186526 524891420 /nfs/dbraw/zinc/89/14/20/524891420.db2.gz NZRIRSVENSEXIA-HSZRJFAPSA-N 0 3 468.550 3.551 50 30 biogenic JHEAHN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009312084 525515679 /nfs/dbraw/zinc/51/56/79/525515679.db2.gz LKFVOTARVSHWMU-MZNJEOGPSA-N 0 3 463.578 3.606 50 30 JHEAHN N=C(N)NN=Cc1cc(Br)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000003765038 526817955 /nfs/dbraw/zinc/81/79/55/526817955.db2.gz ZUQYMOJPJREUID-IFRROFPPSA-N 0 3 471.109 3.516 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000102862076 535284665 /nfs/dbraw/zinc/28/46/65/535284665.db2.gz OLLLUULVJYYPKA-AYWGPLOBSA-N 0 3 470.541 3.997 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC ZINC000008743866 554647051 /nfs/dbraw/zinc/64/70/51/554647051.db2.gz MADUETCEFCBSJO-HSZRJFAPSA-N 0 3 491.544 3.886 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000008818162 554701694 /nfs/dbraw/zinc/70/16/94/554701694.db2.gz PHSNMVSGDFEIMM-MOBKVPTQSA-N 0 3 488.968 3.739 50 30 JHEAHN COC(=O)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009270362 555044586 /nfs/dbraw/zinc/04/45/86/555044586.db2.gz PFOWAWPKJTUAHR-HOGKFDNTSA-N 0 3 462.502 3.593 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000013427526 555400523 /nfs/dbraw/zinc/40/05/23/555400523.db2.gz JWLULDJDZXEIKV-DEOSSOPVSA-N 0 3 482.577 3.941 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000013427526 555400525 /nfs/dbraw/zinc/40/05/25/555400525.db2.gz JWLULDJDZXEIKV-DEOSSOPVSA-N 0 3 482.577 3.941 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000013553142 555493238 /nfs/dbraw/zinc/49/32/38/555493238.db2.gz JHXIAGAKJVECLI-JOCHJYFZSA-N 0 3 486.540 3.772 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019928664 555544394 /nfs/dbraw/zinc/54/43/94/555544394.db2.gz SCWFWXWXPXPOLL-XMMPIXPASA-N 0 3 482.577 3.941 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1OC ZINC000019938481 555556550 /nfs/dbraw/zinc/55/65/50/555556550.db2.gz RRRWFJPPLSMIKH-SSOJOUAXSA-N 0 3 494.588 3.947 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019957120 555571896 /nfs/dbraw/zinc/57/18/96/555571896.db2.gz FFULRRPZLWKBTN-QFIPXVFZSA-N 0 3 467.522 3.832 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000019958019 555571960 /nfs/dbraw/zinc/57/19/60/555571960.db2.gz NJVFCBLBBNLXES-JOCHJYFZSA-N 0 3 468.550 3.633 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000019972609 555574410 /nfs/dbraw/zinc/57/44/10/555574410.db2.gz IAKWJXZWAVVSCU-XMMPIXPASA-N 0 3 482.577 3.941 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020101105 555633776 /nfs/dbraw/zinc/63/37/76/555633776.db2.gz DBNVNLWCVIYTOP-QFIPXVFZSA-N 0 3 467.522 3.832 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133449 555657510 /nfs/dbraw/zinc/65/75/10/555657510.db2.gz PWIBMVRKAOEUKL-GOSISDBHSA-N 0 3 458.540 3.588 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133446 555657596 /nfs/dbraw/zinc/65/75/96/555657596.db2.gz PWIBMVRKAOEUKL-SFHVURJKSA-N 0 3 458.540 3.588 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020135113 555659631 /nfs/dbraw/zinc/65/96/31/555659631.db2.gz KUZAFZOKOKUBFS-NRFANRHFSA-N 0 3 453.495 3.524 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020150061 555666052 /nfs/dbraw/zinc/66/60/52/555666052.db2.gz KIMOJKYKQVOPPN-FQEVSTJZSA-N 0 3 473.595 3.697 50 30 JHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1 ZINC000020219313 555713774 /nfs/dbraw/zinc/71/37/74/555713774.db2.gz GVMFNRHERRIUDC-OAQYLSRUSA-N 0 3 456.926 3.641 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020227524 555718103 /nfs/dbraw/zinc/71/81/03/555718103.db2.gz VKFMMGDBXNDRIP-OAQYLSRUSA-N 0 3 458.942 3.887 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000017162766 556230035 /nfs/dbraw/zinc/23/00/35/556230035.db2.gz APWKKSQNTHIQKB-QHCPKHFHSA-N 0 3 468.550 3.551 50 30 JHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000101297232 569790053 /nfs/dbraw/zinc/79/00/53/569790053.db2.gz FLQJGZHBJRORQD-UVDRRRQGSA-N 0 3 474.561 3.581 50 30 JHEAHN Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102169176 569810403 /nfs/dbraw/zinc/81/04/03/569810403.db2.gz FJHPIHRQLFFEQV-ZHHPLPSFSA-N 0 3 481.549 3.921 50 30 JHEAHN C=CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)CC1CC1 ZINC000245330328 570066850 /nfs/dbraw/zinc/06/68/50/570066850.db2.gz XQMDNYSRLQQTRP-NFBKMPQASA-N 0 3 488.625 3.668 50 30 JHEAHN COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)C[C@@H]2C)c1 ZINC000252693170 570094520 /nfs/dbraw/zinc/09/45/20/570094520.db2.gz BHDFYQPSESKSJM-QYKZEPPYSA-N 0 3 454.611 3.733 50 30 biogenic JHEAHN COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)C[C@H]2C)c1 ZINC000252693168 570094536 /nfs/dbraw/zinc/09/45/36/570094536.db2.gz BHDFYQPSESKSJM-JMOCWXMQSA-N 0 3 454.611 3.733 50 30 biogenic JHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c(C)c1 ZINC000102499914 130154041 /nfs/dbraw/zinc/15/40/41/130154041.db2.gz HUUVFLHWLJOEBC-AYWGPLOBSA-N 0 3 451.567 3.942 50 30 JHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1C ZINC000102509999 130164379 /nfs/dbraw/zinc/16/43/79/130164379.db2.gz KTQSXLOTQULFHQ-HFEWCJDKSA-N 0 3 481.593 3.699 50 30 JHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1C ZINC000102856545 130326469 /nfs/dbraw/zinc/32/64/69/130326469.db2.gz CWENZUWTBZBKGE-AYWGPLOBSA-N 0 3 451.567 3.942 50 30 JHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)cc2)cc1 ZINC000102869861 130342388 /nfs/dbraw/zinc/34/23/88/130342388.db2.gz PGHPQZFMOFFKMI-AYWGPLOBSA-N 0 3 452.551 3.945 50 30 JHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)cc2)cc1 ZINC000102869861 130342391 /nfs/dbraw/zinc/34/23/91/130342391.db2.gz PGHPQZFMOFFKMI-AYWGPLOBSA-N 0 3 452.551 3.945 50 30 JHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102879117 130353944 /nfs/dbraw/zinc/35/39/44/130353944.db2.gz HZGCLCCHDUKASG-AYWGPLOBSA-N 0 3 452.551 3.857 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(=O)OC)cc2)cc1Cl ZINC000102882403 130360720 /nfs/dbraw/zinc/36/07/20/130360720.db2.gz OURRJNBOXGLJCR-MRJHHRETSA-N 0 3 486.952 3.509 50 30 JHEAHN C=C(C)COc1ccc2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1C ZINC000020759552 518614418 /nfs/dbraw/zinc/61/44/18/518614418.db2.gz UUSFAIOLDJCKQI-UHFFFAOYSA-N 0 3 495.664 3.974 50 30 biogenic JHEAHN C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1ccc(NC(C)=O)s1)CC2 ZINC000015069504 518999168 /nfs/dbraw/zinc/99/91/68/518999168.db2.gz YAAIYHHFPPQQEH-RPBOFIJWSA-N 0 3 483.634 3.629 50 30 JHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000012468643 520329155 /nfs/dbraw/zinc/32/91/55/520329155.db2.gz HXBGDCGZFXDGAF-HSZRJFAPSA-N 0 3 468.550 3.633 50 30 JHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000009045276 520418740 /nfs/dbraw/zinc/41/87/40/520418740.db2.gz ZRPPZEBAHRWGCA-SBXHHDGASA-N 0 3 482.577 3.866 50 30 JHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020358588 520469660 /nfs/dbraw/zinc/46/96/60/520469660.db2.gz GWJVRDKDERWPAD-OSPHWJPCSA-N 0 3 464.562 3.939 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(Br)cc1 ZINC000009008794 520655076 /nfs/dbraw/zinc/65/50/76/520655076.db2.gz ULARRXBDNLETMU-WOOAAIBNSA-N 0 3 458.356 3.608 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1 ZINC000016265224 520657726 /nfs/dbraw/zinc/65/77/26/520657726.db2.gz UQFWBIDBVBTBFJ-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1 ZINC000016265224 520657743 /nfs/dbraw/zinc/65/77/43/520657743.db2.gz UQFWBIDBVBTBFJ-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000020358164 520659789 /nfs/dbraw/zinc/65/97/89/520659789.db2.gz NICLXVNWOAIHCJ-BVZFJXPGSA-N 0 3 477.605 3.996 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000020358164 520659800 /nfs/dbraw/zinc/65/98/00/520659800.db2.gz NICLXVNWOAIHCJ-BVZFJXPGSA-N 0 3 477.605 3.996 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(OC)c2)cc1 ZINC000009184821 520842418 /nfs/dbraw/zinc/84/24/18/520842418.db2.gz RCYZQWHZCSVSJU-AYWGPLOBSA-N 0 3 452.551 3.857 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(OC)c2)cc1 ZINC000009184821 520842429 /nfs/dbraw/zinc/84/24/29/520842429.db2.gz RCYZQWHZCSVSJU-AYWGPLOBSA-N 0 3 452.551 3.857 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000020518963 521267481 /nfs/dbraw/zinc/26/74/81/521267481.db2.gz OUSIXWOHBKBUPI-GKVSMKOHSA-N 0 3 494.588 3.947 50 30 JHEAHN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCN(C)C ZINC000009359951 521578762 /nfs/dbraw/zinc/57/87/62/521578762.db2.gz OUBCUHFBSLUPRG-ZHHPLPSFSA-N 0 3 452.551 3.856 50 30 JHEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1 ZINC000020394781 521754056 /nfs/dbraw/zinc/75/40/56/521754056.db2.gz XIFPLIVFPHGUPI-DEOSSOPVSA-N 0 3 457.530 3.801 50 30 JHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C ZINC000009046166 524021191 /nfs/dbraw/zinc/02/11/91/524021191.db2.gz BJPTYRNTKBWATP-JOCHJYFZSA-N 0 3 467.566 3.681 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(OC)c3OC)oc21 ZINC000009123724 524258327 /nfs/dbraw/zinc/25/83/27/524258327.db2.gz VFLLNJWKLUQBLH-MOBKVPTQSA-N 0 3 494.544 3.832 50 30 JHEAHN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009312085 524973935 /nfs/dbraw/zinc/97/39/35/524973935.db2.gz LKFVOTARVSHWMU-BXKMTCNYSA-N 0 3 463.578 3.606 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccc1 ZINC000009334493 525551679 /nfs/dbraw/zinc/55/16/79/525551679.db2.gz KXELPOBLXFGBQU-HSZRJFAPSA-N 0 3 462.525 3.850 50 30 JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(F)c1 ZINC000009008617 527091830 /nfs/dbraw/zinc/09/18/30/527091830.db2.gz QCOQDLOXEHOIII-OAQYLSRUSA-N 0 3 450.514 3.620 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000006193532 554517585 /nfs/dbraw/zinc/51/75/85/554517585.db2.gz OAKVWEHMUXSGCJ-NXLSWJSLSA-N 0 3 482.577 3.784 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000006193532 554517587 /nfs/dbraw/zinc/51/75/87/554517587.db2.gz OAKVWEHMUXSGCJ-NXLSWJSLSA-N 0 3 482.577 3.784 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000008817641 554700753 /nfs/dbraw/zinc/70/07/53/554700753.db2.gz KZSGPXCXSJBQEN-HOGKFDNTSA-N 0 3 456.539 3.759 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)c(OC)c1 ZINC000013427531 555400611 /nfs/dbraw/zinc/40/06/11/555400611.db2.gz VPXUKQDZFFSVKB-HSZRJFAPSA-N 0 3 468.550 3.638 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)c(OC)c1 ZINC000013427531 555400614 /nfs/dbraw/zinc/40/06/14/555400614.db2.gz VPXUKQDZFFSVKB-HSZRJFAPSA-N 0 3 468.550 3.638 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc(Br)c1 ZINC000019882169 555527335 /nfs/dbraw/zinc/52/73/35/555527335.db2.gz BLKVUOCKOPLUCA-IBGZPJMESA-N 0 3 458.356 3.764 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1C ZINC000019928658 555544404 /nfs/dbraw/zinc/54/44/04/555544404.db2.gz ZSGBLLYMXMDTCZ-XMMPIXPASA-N 0 3 465.594 3.990 50 30 JHEAHN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000019929341 555546111 /nfs/dbraw/zinc/54/61/11/555546111.db2.gz FTWVLTNYPJHVBW-HSZRJFAPSA-N 0 3 468.550 3.638 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000013713871 555591536 /nfs/dbraw/zinc/59/15/36/555591536.db2.gz SLXYVPNUQYAYLX-FQEVSTJZSA-N 0 3 473.913 3.787 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020029654 555605298 /nfs/dbraw/zinc/60/52/98/555605298.db2.gz KPBZUWVVGGWHJQ-HSZRJFAPSA-N 0 3 468.550 3.633 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000013750827 555609323 /nfs/dbraw/zinc/60/93/23/555609323.db2.gz BMHSJKLLQUFRGW-NRFANRHFSA-N 0 3 458.942 3.887 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020134431 555659047 /nfs/dbraw/zinc/65/90/47/555659047.db2.gz CMTZIISJNXGVPB-QHCPKHFHSA-N 0 3 464.518 3.980 50 30 JHEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)c1 ZINC000020150112 555666413 /nfs/dbraw/zinc/66/64/13/555666413.db2.gz DKCUQNKAZDGJKR-FQEVSTJZSA-N 0 3 473.367 3.988 50 30 JHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)cc1 ZINC000020219312 555713689 /nfs/dbraw/zinc/71/36/89/555713689.db2.gz GVMFNRHERRIUDC-NRFANRHFSA-N 0 3 456.926 3.641 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000012757857 556108519 /nfs/dbraw/zinc/10/85/19/556108519.db2.gz GKRJTYABYNJOFR-QHCPKHFHSA-N 0 3 468.550 3.633 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c(C)c1 ZINC000017146119 556225908 /nfs/dbraw/zinc/22/59/08/556225908.db2.gz WVJAKJOGQSPACY-HSZRJFAPSA-N 0 3 468.550 3.551 50 30 JHEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)c1C ZINC000102929144 569827701 /nfs/dbraw/zinc/82/77/01/569827701.db2.gz KJQVKIWGLARBLW-OBVHCKHUSA-N 0 3 487.984 3.835 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000102930884 569828173 /nfs/dbraw/zinc/82/81/73/569828173.db2.gz HFGVQKZZRFVEQH-HOGKFDNTSA-N 0 3 488.968 3.739 50 30 JHEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@H]3O[C@@]312 ZINC000020612301 195185943 /nfs/dbraw/zinc/18/59/43/195185943.db2.gz XVVRRFBYFQNSIN-DIXAWECMSA-N 0 3 450.623 3.843 50 30 biogenic JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102706307 130252635 /nfs/dbraw/zinc/25/26/35/130252635.db2.gz OSIYFMCJUHHRIK-NHFXJNLRSA-N 0 3 474.579 3.537 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000102881416 130358075 /nfs/dbraw/zinc/35/80/75/130358075.db2.gz DRYFFEDWHALNMJ-AYWGPLOBSA-N 0 3 452.551 3.776 50 30 JHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C[C@H]12 ZINC000020612078 518661381 /nfs/dbraw/zinc/66/13/81/518661381.db2.gz BCPXYVPYKUKQAX-RRUKBSFVSA-N 0 3 452.595 3.847 50 30 biogenic JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009244211 519011616 /nfs/dbraw/zinc/01/16/16/519011616.db2.gz OUXKIKZWZVWXSM-NXLSWJSLSA-N 0 3 480.561 3.729 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000020228025 519018684 /nfs/dbraw/zinc/01/86/84/519018684.db2.gz LBRRRTCLXBQVOZ-DEOSSOPVSA-N 0 3 480.561 3.799 50 30 JHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000009009196 519061798 /nfs/dbraw/zinc/06/17/98/519061798.db2.gz ZXSNQQAIKRUBPL-OSPHWJPCSA-N 0 3 462.546 3.715 50 30 JHEAHN CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3cccc4nccnc34)CC2)C1=O ZINC000014963566 519342931 /nfs/dbraw/zinc/34/29/31/519342931.db2.gz XEOLFJZPALBDMJ-MUUNZHRXSA-N 0 3 485.563 3.538 50 30 JHEAHN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCCN(C)C ZINC000020442957 519865794 /nfs/dbraw/zinc/86/57/94/519865794.db2.gz MNZOMOOHWZVLOP-MUUNZHRXSA-N 0 3 487.556 3.874 50 30 JHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000009357414 520469119 /nfs/dbraw/zinc/46/91/19/520469119.db2.gz OHANEKXOSBAUPZ-VAGBDARLSA-N 0 3 464.562 3.782 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009353067 520651011 /nfs/dbraw/zinc/65/10/11/520651011.db2.gz LOWYOWDDGWABQW-MOBKVPTQSA-N 0 3 467.522 3.675 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000009184926 520651523 /nfs/dbraw/zinc/65/15/23/520651523.db2.gz SMWHYNUHXVFPIR-HOGKFDNTSA-N 0 3 456.514 3.606 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016731128 520657949 /nfs/dbraw/zinc/65/79/49/520657949.db2.gz CSQSUODRNHPPMG-OAQYLSRUSA-N 0 3 455.486 3.962 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC ZINC000009042761 521233810 /nfs/dbraw/zinc/23/38/10/521233810.db2.gz IXQJPMGJVMTVLL-ZHHPLPSFSA-N 0 3 470.541 3.997 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000009275242 521233905 /nfs/dbraw/zinc/23/39/05/521233905.db2.gz QGBQSEUHGOXIJP-ZHHPLPSFSA-N 0 3 452.551 3.857 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC ZINC000009042892 521234127 /nfs/dbraw/zinc/23/41/27/521234127.db2.gz KGDQUTSTBZFWJT-SBXHHDGASA-N 0 3 482.577 3.866 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000016741544 521237997 /nfs/dbraw/zinc/23/79/97/521237997.db2.gz RXKOEVOVPGPZFL-XMMPIXPASA-N 0 3 480.561 3.777 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000016741544 521238004 /nfs/dbraw/zinc/23/80/04/521238004.db2.gz RXKOEVOVPGPZFL-XMMPIXPASA-N 0 3 480.561 3.777 50 30 JHEAHN COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1 ZINC000011872425 522729854 /nfs/dbraw/zinc/72/98/54/522729854.db2.gz QSVSPCPHISYYGQ-MHZLTWQESA-N 0 3 480.624 3.876 50 30 JHEAHN COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000009356732 522954665 /nfs/dbraw/zinc/95/46/65/522954665.db2.gz YIJMFHIESLPXQY-QHCPKHFHSA-N 0 3 468.550 3.718 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000009234723 523553523 /nfs/dbraw/zinc/55/35/23/523553523.db2.gz POENTLPUUYNABP-HSZRJFAPSA-N 0 3 468.550 3.551 50 30 biogenic JHEAHN COc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009046708 524169648 /nfs/dbraw/zinc/16/96/48/524169648.db2.gz BAMUMNMQGJPGLJ-MOBKVPTQSA-N 0 3 464.518 3.823 50 30 JHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C ZINC000008818114 554701469 /nfs/dbraw/zinc/70/14/69/554701469.db2.gz FCLGIVPKZYPSQU-JOCHJYFZSA-N 0 3 481.593 3.856 50 30 JHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1C ZINC000008818113 554701515 /nfs/dbraw/zinc/70/15/15/554701515.db2.gz FCLGIVPKZYPSQU-QFIPXVFZSA-N 0 3 481.593 3.856 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000013427162 555400309 /nfs/dbraw/zinc/40/03/09/555400309.db2.gz BOTVSBKSFIXQFX-HSZRJFAPSA-N 0 3 468.550 3.551 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000013427164 555400331 /nfs/dbraw/zinc/40/03/31/555400331.db2.gz BOTVSBKSFIXQFX-QHCPKHFHSA-N 0 3 468.550 3.551 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000019925833 555541158 /nfs/dbraw/zinc/54/11/58/555541158.db2.gz NSHDMWVHTGQUIY-QHCPKHFHSA-N 0 3 498.576 3.641 50 30 JHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019928149 555543344 /nfs/dbraw/zinc/54/33/44/555543344.db2.gz IHZREKFGBFUSLZ-HSZRJFAPSA-N 0 3 450.535 3.790 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(N(C)C)cc2)cc1C ZINC000019928661 555544387 /nfs/dbraw/zinc/54/43/87/555544387.db2.gz ZSGBLLYMXMDTCZ-DEOSSOPVSA-N 0 3 465.594 3.990 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020064686 555624717 /nfs/dbraw/zinc/62/47/17/555624717.db2.gz SOYDZASWJPEFMC-QFIPXVFZSA-N 0 3 467.522 3.832 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1OC ZINC000020066000 555625662 /nfs/dbraw/zinc/62/56/62/555625662.db2.gz UPEBIVAJCLZHKW-XMMPIXPASA-N 0 3 482.577 3.941 50 30 JHEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2F)c1C ZINC000020193285 555694609 /nfs/dbraw/zinc/69/46/09/555694609.db2.gz SPEYCYBXYOOHOV-JOCHJYFZSA-N 0 3 485.556 3.867 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000020264490 555746889 /nfs/dbraw/zinc/74/68/89/555746889.db2.gz SSXXDUYGBAPWTE-JOCHJYFZSA-N 0 3 456.514 3.763 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000020280636 555751460 /nfs/dbraw/zinc/75/14/60/555751460.db2.gz GKRJTYABYNJOFR-HSZRJFAPSA-N 0 3 468.550 3.633 50 30 JHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020280632 555751491 /nfs/dbraw/zinc/75/14/91/555751491.db2.gz YSJZLDSCLLCEMH-HSZRJFAPSA-N 0 3 468.550 3.633 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1C ZINC000017180380 556234672 /nfs/dbraw/zinc/23/46/72/556234672.db2.gz VOXOICLPSVCKSY-JOCHJYFZSA-N 0 3 468.550 3.551 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 ZINC000017180459 556234856 /nfs/dbraw/zinc/23/48/56/556234856.db2.gz UABPUWLBKIGPGL-QHCPKHFHSA-N 0 3 498.576 3.559 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000019794515 556373988 /nfs/dbraw/zinc/37/39/88/556373988.db2.gz IFVSDOVPNVXYSN-JOCHJYFZSA-N 0 3 466.538 3.581 50 30 JHEAHN COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000103951012 569839519 /nfs/dbraw/zinc/83/95/19/569839519.db2.gz RTOPESHUUMVKJR-NXLSWJSLSA-N 0 3 482.577 3.727 50 30 JHEAHN COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]34)C[C@H]2C)c1 ZINC000252695182 570095064 /nfs/dbraw/zinc/09/50/64/570095064.db2.gz WANPKANMTAFMSM-TWDJJLALSA-N 0 3 454.611 3.731 50 30 biogenic JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(OC)c1OC ZINC000102496547 130150736 /nfs/dbraw/zinc/15/07/36/130150736.db2.gz WVUSGIZCZYKONK-AYWGPLOBSA-N 0 3 482.577 3.784 50 30 JHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c(C)c1 ZINC000102509583 130163857 /nfs/dbraw/zinc/16/38/57/130163857.db2.gz HZHFBGNBAGLCSG-ZHHPLPSFSA-N 0 3 451.567 3.942 50 30 JHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102563730 130211359 /nfs/dbraw/zinc/21/13/59/130211359.db2.gz DDVFSTUXOFEUEK-ZHHPLPSFSA-N 0 3 468.550 3.563 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000102681960 130236438 /nfs/dbraw/zinc/23/64/38/130236438.db2.gz ABBSTFIDKNWOJQ-IIHDFJPDSA-N 0 3 494.588 3.791 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102723992 130269071 /nfs/dbraw/zinc/26/90/71/130269071.db2.gz UTBRKKSMYNBSMG-MOBKVPTQSA-N 0 3 486.540 3.615 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000102884503 130365657 /nfs/dbraw/zinc/36/56/57/130365657.db2.gz JYKBJCJUFBBNPU-SBXHHDGASA-N 0 3 482.577 3.809 50 30 JHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000102887281 130368444 /nfs/dbraw/zinc/36/84/44/130368444.db2.gz XGYDMLFAAIIKLC-AYWGPLOBSA-N 0 3 452.551 3.945 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009241305 519010107 /nfs/dbraw/zinc/01/01/07/519010107.db2.gz BWOYZKJDBGGQOD-NXLSWJSLSA-N 0 3 480.561 3.642 50 30 JHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000012468645 520329127 /nfs/dbraw/zinc/32/91/27/520329127.db2.gz HXBGDCGZFXDGAF-QHCPKHFHSA-N 0 3 468.550 3.633 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009065454 520430227 /nfs/dbraw/zinc/43/02/27/520430227.db2.gz ULULLMSYHSYVQS-MRJHHRETSA-N 0 3 458.580 3.919 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009186527 520651536 /nfs/dbraw/zinc/65/15/36/520651536.db2.gz XKJVYARUCVBDSW-HOGKFDNTSA-N 0 3 467.522 3.675 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OCC)c2)cc1Cl ZINC000016733711 520876340 /nfs/dbraw/zinc/87/63/40/520876340.db2.gz GLWROSBUCSHSLS-QFIPXVFZSA-N 0 3 488.968 3.983 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009302013 521264739 /nfs/dbraw/zinc/26/47/39/521264739.db2.gz ZVJJRNZFSZWCOX-IUKMQXEJSA-N 0 3 488.588 3.953 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000020518967 521267469 /nfs/dbraw/zinc/26/74/69/521267469.db2.gz OUSIXWOHBKBUPI-NSYGIPOTSA-N 0 3 494.588 3.947 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000016741543 521268098 /nfs/dbraw/zinc/26/80/98/521268098.db2.gz RXKOEVOVPGPZFL-DEOSSOPVSA-N 0 3 480.561 3.777 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000016741543 521268107 /nfs/dbraw/zinc/26/81/07/521268107.db2.gz RXKOEVOVPGPZFL-DEOSSOPVSA-N 0 3 480.561 3.777 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000009122818 522916507 /nfs/dbraw/zinc/91/65/07/522916507.db2.gz CJAJROGTICOMQT-ZHHPLPSFSA-N 0 3 494.544 3.832 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1Cl ZINC000009174295 523370753 /nfs/dbraw/zinc/37/07/53/523370753.db2.gz RHJUXSVHCDMVGZ-MRJHHRETSA-N 0 3 458.942 3.731 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 ZINC000009329120 525221274 /nfs/dbraw/zinc/22/12/74/525221274.db2.gz RWDGWMUCKPDQMZ-XMMPIXPASA-N 0 3 482.577 3.879 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 ZINC000009350797 525390355 /nfs/dbraw/zinc/39/03/55/525390355.db2.gz HKNQEVUUDSIVDQ-QHCPKHFHSA-N 0 3 468.550 3.631 50 30 JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Br)c1 ZINC000009008642 527092543 /nfs/dbraw/zinc/09/25/43/527092543.db2.gz JPCBKVGIOUFQGK-FQEVSTJZSA-N 0 3 497.393 3.854 50 30 JHEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000009546047 527117190 /nfs/dbraw/zinc/11/71/90/527117190.db2.gz VKADJJJZCAWQPH-HXUWFJFHSA-N 0 3 456.527 3.815 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cnn1-c1ccccc1 ZINC000008817025 554699327 /nfs/dbraw/zinc/69/93/27/554699327.db2.gz PFJGSMNYRLWEPW-NRFANRHFSA-N 0 3 450.564 3.772 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000008837725 554738835 /nfs/dbraw/zinc/73/88/35/554738835.db2.gz PXTZNVKSDOORHK-NHFXJNLRSA-N 0 3 473.913 3.630 50 30 JHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000008904813 554799285 /nfs/dbraw/zinc/79/92/85/554799285.db2.gz LRXNMNXQLJMVNO-DEOSSOPVSA-N 0 3 474.561 3.738 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000008988105 554850456 /nfs/dbraw/zinc/85/04/56/554850456.db2.gz YEGRYSCZMDCJJC-ZHHPLPSFSA-N 0 3 452.551 3.776 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000008996581 554857314 /nfs/dbraw/zinc/85/73/14/554857314.db2.gz HDPVAIJZCWENSY-JBCNATCCSA-N 0 3 488.968 3.739 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000013551839 555492214 /nfs/dbraw/zinc/49/22/14/555492214.db2.gz QDYKATAPEBWFID-JOCHJYFZSA-N 0 3 468.550 3.551 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000013552123 555492478 /nfs/dbraw/zinc/49/24/78/555492478.db2.gz XXLNKJDUWINSKR-QHCPKHFHSA-N 0 3 498.576 3.641 50 30 JHEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000013569581 555507949 /nfs/dbraw/zinc/50/79/49/555507949.db2.gz QBYIIDBFACJFMT-HXUWFJFHSA-N 0 3 477.344 3.905 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000019972610 555574272 /nfs/dbraw/zinc/57/42/72/555574272.db2.gz FNSRVGGNZDXRFK-QHCPKHFHSA-N 0 3 468.550 3.638 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)cc1OC ZINC000020029385 555604896 /nfs/dbraw/zinc/60/48/96/555604896.db2.gz LAKIVXFUEBZWOA-DEOSSOPVSA-N 0 3 482.577 3.941 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1OC ZINC000020188852 555690544 /nfs/dbraw/zinc/69/05/44/555690544.db2.gz JHVFCDZDXZJPOX-NRFANRHFSA-N 0 3 456.514 3.763 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020189520 555690877 /nfs/dbraw/zinc/69/08/77/555690877.db2.gz IENNHOBQMKFTBO-QFIPXVFZSA-N 0 3 467.522 3.914 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(O)c1 ZINC000020267128 555748736 /nfs/dbraw/zinc/74/87/36/555748736.db2.gz YBDPAKZWCPSYPP-WAIKUNEKSA-N 0 3 450.535 3.636 50 30 JHEAHN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020289137 555759933 /nfs/dbraw/zinc/75/99/33/555759933.db2.gz SDKPIJSBDGDILH-XMMPIXPASA-N 0 3 480.561 3.777 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000020332797 555777215 /nfs/dbraw/zinc/77/72/15/555777215.db2.gz PXPWZUDVIXHOOT-BXKMTCNYSA-N 0 3 464.562 3.939 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000020332797 555777217 /nfs/dbraw/zinc/77/72/17/555777217.db2.gz PXPWZUDVIXHOOT-BXKMTCNYSA-N 0 3 464.562 3.939 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1 ZINC000102866645 569825825 /nfs/dbraw/zinc/82/58/25/569825825.db2.gz KRZKVUCURGUSTC-PGVNHDJNSA-N 0 3 452.942 3.670 50 30 JHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102871079 569825998 /nfs/dbraw/zinc/82/59/98/569825998.db2.gz VPDGYCUNUPIOLH-SBXHHDGASA-N 0 3 482.577 3.953 50 30 JHEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1C ZINC000102932531 569828769 /nfs/dbraw/zinc/82/87/69/569828769.db2.gz CBSTZQBNJTVPMB-NXLSWJSLSA-N 0 3 482.577 3.871 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cnn1-c1ccccc1 ZINC000102933184 569828985 /nfs/dbraw/zinc/82/89/85/569828985.db2.gz FKDKATATYGNMSZ-MRJHHRETSA-N 0 3 450.564 3.616 50 30 JHEAHN C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)CC1CC1 ZINC000245330330 570066811 /nfs/dbraw/zinc/06/68/11/570066811.db2.gz XQMDNYSRLQQTRP-NZQKXSOJSA-N 0 3 488.625 3.668 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC ZINC000009042765 124009675 /nfs/dbraw/zinc/00/96/75/124009675.db2.gz IXQJPMGJVMTVLL-AYWGPLOBSA-N 0 3 470.541 3.997 50 30 JHEAHN C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000020612090 195186050 /nfs/dbraw/zinc/18/60/50/195186050.db2.gz ROHRUTAYOFATLK-WLILXIKNSA-N 0 3 450.623 3.844 50 30 biogenic JHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102504814 130159075 /nfs/dbraw/zinc/15/90/75/130159075.db2.gz RXUFSCGWJASRTA-ZZIWUOEGSA-N 0 3 476.577 3.805 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102571578 130214410 /nfs/dbraw/zinc/21/44/10/130214410.db2.gz PBCAHSRPHQZWCZ-AYWGPLOBSA-N 0 3 452.551 3.776 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102571578 130214413 /nfs/dbraw/zinc/21/44/13/130214413.db2.gz PBCAHSRPHQZWCZ-AYWGPLOBSA-N 0 3 452.551 3.776 50 30 JHEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102710306 130256701 /nfs/dbraw/zinc/25/67/01/130256701.db2.gz SSDWPWIINVXRQH-ZHHPLPSFSA-N 0 3 464.562 3.739 50 30 JHEAHN Cc1cc(OCc2ccccc2)ccc1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 ZINC000102873362 130344826 /nfs/dbraw/zinc/34/48/26/130344826.db2.gz NLZUMZNOBBYENR-IUKMQXEJSA-N 0 3 471.557 3.952 50 30 JHEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102890472 130372212 /nfs/dbraw/zinc/37/22/12/130372212.db2.gz VIDHHXUOEGIZKC-ZHHPLPSFSA-N 0 3 468.550 3.563 50 30 JHEAHN COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCCN(C)C ZINC000102891606 130373250 /nfs/dbraw/zinc/37/32/50/130373250.db2.gz OUHSLZRZDKFFRS-ZHHPLPSFSA-N 0 3 452.551 3.856 50 30 JHEAHN CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O ZINC000012244668 519340890 /nfs/dbraw/zinc/34/08/90/519340890.db2.gz LYCMYDQQPNBPAE-LJAQVGFWSA-N 0 3 471.601 3.780 50 30 JHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000009069515 520419441 /nfs/dbraw/zinc/41/94/41/520419441.db2.gz ZBRJHMUUAIWQFY-HOGKFDNTSA-N 0 3 456.514 3.606 50 30 JHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009065193 520465169 /nfs/dbraw/zinc/46/51/69/520465169.db2.gz PLTHIZILRBCHFA-ZHHPLPSFSA-N 0 3 452.551 3.857 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1OC ZINC000009334507 520651629 /nfs/dbraw/zinc/65/16/29/520651629.db2.gz RQDKBZRFAFTDFJ-AYWGPLOBSA-N 0 3 452.551 3.776 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1Cl ZINC000009274243 520876496 /nfs/dbraw/zinc/87/64/96/520876496.db2.gz PGUKQLCPAXLULK-OAQYLSRUSA-N 0 3 486.952 3.665 50 30 JHEAHN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020443821 521423838 /nfs/dbraw/zinc/42/38/38/521423838.db2.gz AMLUTDJTJZQFHD-MWTRTKDXSA-N 0 3 450.535 3.549 50 30 JHEAHN CC[C@@H](NCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)C12CC3CC(CC(C3)C1)C2 ZINC000048366046 522817048 /nfs/dbraw/zinc/81/70/48/522817048.db2.gz JKSULGBHAARABJ-VBSWXYJSSA-N 0 3 472.655 3.680 50 30 JHEAHN Cc1ccc[n+](C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=S)[N-]Cc2ccc3c(c2)OCO3)c1 ZINC000003286209 524102685 /nfs/dbraw/zinc/10/26/85/524102685.db2.gz QVWQSTPCYBDZLK-UHFFFAOYSA-O 0 3 450.496 3.648 50 30 JHEAHN COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009236406 524112121 /nfs/dbraw/zinc/11/21/21/524112121.db2.gz KYDRERRHEZWTRX-XMMPIXPASA-N 0 3 474.561 3.719 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1 ZINC000008742619 554645106 /nfs/dbraw/zinc/64/51/06/554645106.db2.gz WYEULCONKQSAJW-NHFXJNLRSA-N 0 3 473.367 3.831 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)cc2)cc1 ZINC000008969759 554843591 /nfs/dbraw/zinc/84/35/91/554843591.db2.gz WRKFEMBQVHWTFB-AYWGPLOBSA-N 0 3 452.551 3.857 50 30 JHEAHN 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C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009313016 524974810 /nfs/dbraw/zinc/97/48/10/524974810.db2.gz LKFVOTARVSHWMU-XDHUDOTRSA-N 0 3 463.578 3.606 50 30 JHEAHN Cn1c(CCNC(=O)[C@H]2CC23CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC3)nc2ccccc21 ZINC000015006729 527049396 /nfs/dbraw/zinc/04/93/96/527049396.db2.gz VMNQWVSFELSUDB-XMMPIXPASA-N 0 3 484.644 3.657 50 30 JHEAHN N#CC(C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)c1ccccn1 ZINC000006143199 554508803 /nfs/dbraw/zinc/50/88/03/554508803.db2.gz FNUCQXFOJSIHGE-HXUWFJFHSA-N 0 3 451.935 3.972 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(OC)c1OC ZINC000006193504 554517733 /nfs/dbraw/zinc/51/77/33/554517733.db2.gz WVUSGIZCZYKONK-ZHHPLPSFSA-N 0 3 482.577 3.784 50 30 JHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008816975 554699304 /nfs/dbraw/zinc/69/93/04/554699304.db2.gz QCTJJSSNMHNRDM-JOCHJYFZSA-N 0 3 467.522 3.914 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cnn1-c1ccccc1 ZINC000008818010 554701501 /nfs/dbraw/zinc/70/15/01/554701501.db2.gz PFJGSMNYRLWEPW-OAQYLSRUSA-N 0 3 450.564 3.772 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1Cl ZINC000008920161 554816885 /nfs/dbraw/zinc/81/68/85/554816885.db2.gz NMUIOTJMVSQNLZ-JBCNATCCSA-N 0 3 488.968 3.739 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009007833 554861223 /nfs/dbraw/zinc/86/12/23/554861223.db2.gz VQSAHSZFOWFSQV-NXLSWJSLSA-N 0 3 482.577 3.866 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(Br)cc1 ZINC000019882177 555527315 /nfs/dbraw/zinc/52/73/15/555527315.db2.gz LMFKCDPXZLBKLF-LJQANCHMSA-N 0 3 458.356 3.764 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019929330 555546145 /nfs/dbraw/zinc/54/61/45/555546145.db2.gz ACZSDWIHRIDBIZ-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1OC ZINC000019957043 555571890 /nfs/dbraw/zinc/57/18/90/555571890.db2.gz UWPNBNUMAQUHCE-LJQANCHMSA-N 0 3 489.366 3.606 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000013712832 555590539 /nfs/dbraw/zinc/59/05/39/555590539.db2.gz SKGGGHUKIJSPNX-JOCHJYFZSA-N 0 3 488.968 3.896 50 30 JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000020219533 555714791 /nfs/dbraw/zinc/71/47/91/555714791.db2.gz JXDTUBKXGYXOKT-QHCPKHFHSA-N 0 3 450.535 3.790 50 30 JHEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC)cc2)c1C ZINC000020219530 555714853 /nfs/dbraw/zinc/71/48/53/555714853.db2.gz MMWREMGBCALFMF-QHCPKHFHSA-N 0 3 497.592 3.737 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C)cc1 ZINC000020219721 555715453 /nfs/dbraw/zinc/71/54/53/555715453.db2.gz WZQRRLXZCUBREC-QFIPXVFZSA-N 0 3 467.566 3.647 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C)cc1 ZINC000020219721 555715457 /nfs/dbraw/zinc/71/54/57/555715457.db2.gz WZQRRLXZCUBREC-QFIPXVFZSA-N 0 3 467.566 3.647 50 30 JHEAHN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020228238 555718798 /nfs/dbraw/zinc/71/87/98/555718798.db2.gz VVIBSQAUGGCZGS-QHCPKHFHSA-N 0 3 450.535 3.721 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000020307991 555763847 /nfs/dbraw/zinc/76/38/47/555763847.db2.gz OBSWHYGSCOMRCX-QFIPXVFZSA-N 0 3 456.514 3.763 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000020324688 555772603 /nfs/dbraw/zinc/77/26/03/555772603.db2.gz LLVDAGDUSDBRMV-MZNJEOGPSA-N 0 3 492.572 3.717 50 30 JHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000012560139 556051737 /nfs/dbraw/zinc/05/17/37/556051737.db2.gz ALCPPSCVJHFEIQ-JOCHJYFZSA-N 0 3 467.522 3.912 50 30 JHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1C ZINC000024080667 556119135 /nfs/dbraw/zinc/11/91/35/556119135.db2.gz VWNYYAVDLGJXJQ-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000024147622 556124145 /nfs/dbraw/zinc/12/41/45/556124145.db2.gz ZDWGBBRETKSPHY-NDEPHWFRSA-N 0 3 475.589 3.826 50 30 JHEAHN CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2CCCN(C)C ZINC000024193141 556126332 /nfs/dbraw/zinc/12/63/32/556126332.db2.gz WIFXNPWPVUWLQQ-HHHXNRCGSA-N 0 3 461.562 3.518 50 30 JHEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)s1 ZINC000101101117 569782711 /nfs/dbraw/zinc/78/27/11/569782711.db2.gz APLWJPOVUMXYAW-GROYHEBESA-N 0 3 478.412 3.896 50 30 JHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000101313569 569792203 /nfs/dbraw/zinc/79/22/03/569792203.db2.gz XTYQQIADFZNYJV-ZHHPLPSFSA-N 0 3 450.535 3.633 50 30 JHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000101313758 569792337 /nfs/dbraw/zinc/79/23/37/569792337.db2.gz YXNDBZZRZNEVEA-FYPOKDMHSA-N 0 3 476.573 3.948 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC ZINC000102933100 569829086 /nfs/dbraw/zinc/82/90/86/569829086.db2.gz XMPMBEFDLWBRRI-ZHHPLPSFSA-N 0 3 452.551 3.857 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC ZINC000102933100 569829087 /nfs/dbraw/zinc/82/90/87/569829087.db2.gz XMPMBEFDLWBRRI-ZHHPLPSFSA-N 0 3 452.551 3.857 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009046779 124015289 /nfs/dbraw/zinc/01/52/89/124015289.db2.gz CQEJMCWKJAYGGM-AYWGPLOBSA-N 0 3 452.551 3.776 50 30 JHEAHN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)ccc1O ZINC000102483698 130137074 /nfs/dbraw/zinc/13/70/74/130137074.db2.gz CBGTVQNAZILGAK-NXLSWJSLSA-N 0 3 482.577 3.871 50 30 JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102868598 130341739 /nfs/dbraw/zinc/34/17/39/130341739.db2.gz WGIRUAWNSTUXRN-ZHHPLPSFSA-N 0 3 450.535 3.721 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102868598 130341744 /nfs/dbraw/zinc/34/17/44/130341744.db2.gz WGIRUAWNSTUXRN-ZHHPLPSFSA-N 0 3 450.535 3.721 50 30 JHEAHN C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036309088 518980960 /nfs/dbraw/zinc/98/09/60/518980960.db2.gz YKPFROJBLVIBKF-URXFXBBRSA-N 0 3 470.635 3.528 50 30 JHEAHN C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)CC1CC1 ZINC000036309662 518981817 /nfs/dbraw/zinc/98/18/17/518981817.db2.gz MWUGBNQHDVXGIV-URXFXBBRSA-N 0 3 488.625 3.668 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009045078 519008508 /nfs/dbraw/zinc/00/85/08/519008508.db2.gz MXNISEQRNZVOJG-ZHHPLPSFSA-N 0 3 450.535 3.633 50 30 JHEAHN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009359507 519761997 /nfs/dbraw/zinc/76/19/97/519761997.db2.gz ZEMSVSLLBHXICV-HSZRJFAPSA-N 0 3 452.551 3.957 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1OC ZINC000009339597 520653998 /nfs/dbraw/zinc/65/39/98/520653998.db2.gz SKLBIMONRTVIQY-LFVOPCPISA-N 0 3 473.595 3.541 50 30 JHEAHN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000009360735 520773346 /nfs/dbraw/zinc/77/33/46/520773346.db2.gz KTJJYQIWMIDHRU-SBXHHDGASA-N 0 3 482.577 3.952 50 30 JHEAHN CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000020391952 520783523 /nfs/dbraw/zinc/78/35/23/520783523.db2.gz SZUYJBQKENNBAO-QHCPKHFHSA-N 0 3 468.550 3.718 50 30 JHEAHN COc1ccc(/C=N/c2ccc3c(c2)[C@@]24CCN5CC6=CCO[C@H]7CC(=O)N3[C@H]2[C@H]7[C@H]6C[C@H]54)cc1 ZINC000008917919 523456589 /nfs/dbraw/zinc/45/65/89/523456589.db2.gz QELIINZXEUUVJI-LIPYYIBRSA-N 0 3 467.569 3.852 50 30 biogenic JHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009046873 525212964 /nfs/dbraw/zinc/21/29/64/525212964.db2.gz SXJDMPOIZWQHTJ-JBCNATCCSA-N 0 3 458.942 3.731 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000008817952 554701143 /nfs/dbraw/zinc/70/11/43/554701143.db2.gz UPRVJLOGFFNIIS-JBCNATCCSA-N 0 3 458.942 3.731 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000008818161 554701665 /nfs/dbraw/zinc/70/16/65/554701665.db2.gz PHSNMVSGDFEIMM-HOGKFDNTSA-N 0 3 488.968 3.739 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000008837713 554738805 /nfs/dbraw/zinc/73/88/05/554738805.db2.gz VGYFGAUMFMQNPJ-HOGKFDNTSA-N 0 3 464.518 3.823 50 30 JHEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c1C ZINC000008837809 554739104 /nfs/dbraw/zinc/73/91/04/554739104.db2.gz KZXMJXVMYYEJEK-NRFANRHFSA-N 0 3 487.984 3.992 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)cc1Cl ZINC000008986551 554849409 /nfs/dbraw/zinc/84/94/09/554849409.db2.gz SHEBSVVXSPDXPO-OAQYLSRUSA-N 0 3 458.942 3.887 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1C ZINC000013427126 555399868 /nfs/dbraw/zinc/39/98/68/555399868.db2.gz VOBTXVDBKGCBRK-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000013427528 555400651 /nfs/dbraw/zinc/40/06/51/555400651.db2.gz JWLULDJDZXEIKV-XMMPIXPASA-N 0 3 482.577 3.941 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000013427528 555400653 /nfs/dbraw/zinc/40/06/53/555400653.db2.gz JWLULDJDZXEIKV-XMMPIXPASA-N 0 3 482.577 3.941 50 30 JHEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000013550962 555491804 /nfs/dbraw/zinc/49/18/04/555491804.db2.gz ZRRZXYNMIMWCCH-HXUWFJFHSA-N 0 3 458.942 3.887 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC ZINC000013617614 555537218 /nfs/dbraw/zinc/53/72/18/555537218.db2.gz ZTKWLWLVGOUGKW-DEOSSOPVSA-N 0 3 482.577 3.941 50 30 JHEAHN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000019929339 555546062 /nfs/dbraw/zinc/54/60/62/555546062.db2.gz FTWVLTNYPJHVBW-QHCPKHFHSA-N 0 3 468.550 3.638 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019972571 555573957 /nfs/dbraw/zinc/57/39/57/555573957.db2.gz CZRBJXVKVMMQLR-HSZRJFAPSA-N 0 3 452.551 3.932 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000020193079 555694328 /nfs/dbraw/zinc/69/43/28/555694328.db2.gz INSNALATMXKBNY-HSZRJFAPSA-N 0 3 494.544 3.989 50 30 JHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020193361 555694671 /nfs/dbraw/zinc/69/46/71/555694671.db2.gz UFAXPLDBXIUPJG-DEOSSOPVSA-N 0 3 480.561 3.777 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020227522 555718037 /nfs/dbraw/zinc/71/80/37/555718037.db2.gz VKFMMGDBXNDRIP-NRFANRHFSA-N 0 3 458.942 3.887 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000020230469 555721057 /nfs/dbraw/zinc/72/10/57/555721057.db2.gz MJZGRERPWBNWDT-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020230948 555721415 /nfs/dbraw/zinc/72/14/15/555721415.db2.gz XCKHJLFOGDIYTO-JOCHJYFZSA-N 0 3 456.514 3.763 50 30 JHEAHN CCN(CC)S(=O)(=O)c1ccc(N=NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000012570110 556073049 /nfs/dbraw/zinc/07/30/49/556073049.db2.gz WWHWRGITKFJAFH-UHFFFAOYSA-N 0 3 459.572 3.689 50 30 JHEAHN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCCN(C)C ZINC000024147349 556123821 /nfs/dbraw/zinc/12/38/21/556123821.db2.gz DPIGIZBBLVJDNL-HHHXNRCGSA-N 0 3 479.552 3.575 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000102873171 569826047 /nfs/dbraw/zinc/82/60/47/569826047.db2.gz OPMKWIHXNIAPHH-HOGKFDNTSA-N 0 3 456.514 3.606 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Cl)c1 ZINC000102875922 569826298 /nfs/dbraw/zinc/82/62/98/569826298.db2.gz MVPJDDQVVYJYPC-PGVNHDJNSA-N 0 3 452.942 3.670 50 30 JHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102930578 569828104 /nfs/dbraw/zinc/82/81/04/569828104.db2.gz QQLYBDAUQLTLNC-NXLSWJSLSA-N 0 3 482.577 3.866 50 30 JHEAHN Cc1cc(C)c(S(=O)(=O)Oc2ccccc2C=NN=C2NC(=O)C(C(C)C)S2)c(C)c1 ZINC000252613926 570086456 /nfs/dbraw/zinc/08/64/56/570086456.db2.gz JEVGBXMXFOGIBJ-LJQANCHMSA-N 0 3 459.593 3.957 50 30 JHEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1C ZINC000102488238 130142624 /nfs/dbraw/zinc/14/26/24/130142624.db2.gz QLVSZTYKLSFKAJ-OBVHCKHUSA-N 0 3 487.984 3.835 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102516771 130169882 /nfs/dbraw/zinc/16/98/82/130169882.db2.gz JGDYFAGGSCVJFT-SBXHHDGASA-N 0 3 474.561 3.563 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cc(OC)ccc1OC ZINC000102521049 130173531 /nfs/dbraw/zinc/17/35/31/130173531.db2.gz ISUDMAWJWJKJNN-YDJIHCHBSA-N 0 3 473.595 3.541 50 30 JHEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102708891 130255435 /nfs/dbraw/zinc/25/54/35/130255435.db2.gz YDXZLAPXVOGQQN-NXLSWJSLSA-N 0 3 482.577 3.864 50 30 JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)cc2)cc1 ZINC000102868601 130341843 /nfs/dbraw/zinc/34/18/43/130341843.db2.gz WGIRUAWNSTUXRN-AYWGPLOBSA-N 0 3 450.535 3.721 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)cc2)cc1 ZINC000102868601 130341846 /nfs/dbraw/zinc/34/18/46/130341846.db2.gz WGIRUAWNSTUXRN-AYWGPLOBSA-N 0 3 450.535 3.721 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102878150 130352093 /nfs/dbraw/zinc/35/20/93/130352093.db2.gz LOWYOWDDGWABQW-HOGKFDNTSA-N 0 3 467.522 3.675 50 30 JHEAHN C=CCn1c(SCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)nnc1-c1ccoc1C ZINC000012526567 519217369 /nfs/dbraw/zinc/21/73/69/519217369.db2.gz VAMRXGIIMVGEHC-UHFFFAOYSA-N 0 3 466.611 3.905 50 30 JHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020358590 520467156 /nfs/dbraw/zinc/46/71/56/520467156.db2.gz GWJVRDKDERWPAD-MZNJEOGPSA-N 0 3 464.562 3.939 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000009313306 520652946 /nfs/dbraw/zinc/65/29/46/520652946.db2.gz YKAHKPWCEQQGJL-ONDFOOFZSA-N 0 3 477.605 3.840 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000009313306 520652951 /nfs/dbraw/zinc/65/29/51/520652951.db2.gz YKAHKPWCEQQGJL-ONDFOOFZSA-N 0 3 477.605 3.840 50 30 JHEAHN 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CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000008817953 554701196 /nfs/dbraw/zinc/70/11/96/554701196.db2.gz UPRVJLOGFFNIIS-MRJHHRETSA-N 0 3 458.942 3.731 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)cnn1-c1ccccc1 ZINC000008818008 554701427 /nfs/dbraw/zinc/70/14/27/554701427.db2.gz FLXOVKIULUHTMN-QHCPKHFHSA-N 0 3 462.525 3.850 50 30 JHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008838023 554739294 /nfs/dbraw/zinc/73/92/94/554739294.db2.gz MPVBHRKHMFYBHJ-JOCHJYFZSA-N 0 3 467.522 3.912 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000019929337 555546097 /nfs/dbraw/zinc/54/60/97/555546097.db2.gz JAKLBUHJYPCKFW-XMMPIXPASA-N 0 3 482.577 3.941 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1OC ZINC000019938482 555556468 /nfs/dbraw/zinc/55/64/68/555556468.db2.gz RRRWFJPPLSMIKH-NSYGIPOTSA-N 0 3 494.588 3.947 50 30 JHEAHN 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CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102522889 130175258 /nfs/dbraw/zinc/17/52/58/130175258.db2.gz BHQQKXPOGWAOSZ-NXLSWJSLSA-N 0 3 480.561 3.620 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)ccc1OC ZINC000102530795 130184508 /nfs/dbraw/zinc/18/45/08/130184508.db2.gz JNIRIZSBNCVNHM-NXLSWJSLSA-N 0 3 482.577 3.784 50 30 JHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102531687 130185315 /nfs/dbraw/zinc/18/53/15/130185315.db2.gz PSRJEXFZVREBMF-HOGKFDNTSA-N 0 3 467.522 3.755 50 30 JHEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102726349 130270683 /nfs/dbraw/zinc/27/06/83/130270683.db2.gz BJNUGLDWAMWZBX-YDJIHCHBSA-N 0 3 477.344 3.748 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cnn1-c1ccccc1 ZINC000102861906 130332615 /nfs/dbraw/zinc/33/26/15/130332615.db2.gz PONZPWWJEAWHKY-AYWGPLOBSA-N 0 3 462.525 3.693 50 30 JHEAHN 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COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000008837397 554738415 /nfs/dbraw/zinc/73/84/15/554738415.db2.gz DLOMMWNVKPZXNR-XMMPIXPASA-N 0 3 474.561 3.719 50 30 JHEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000008837626 554738586 /nfs/dbraw/zinc/73/85/86/554738586.db2.gz LGKIMWOXOTUABN-HOGKFDNTSA-N 0 3 488.968 3.739 50 30 JHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000008838261 554739824 /nfs/dbraw/zinc/73/98/24/554739824.db2.gz LRXNMNXQLJMVNO-XMMPIXPASA-N 0 3 474.561 3.738 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1OC ZINC000009007882 554861559 /nfs/dbraw/zinc/86/15/59/554861559.db2.gz BODWQRKPAJOJKE-JBCNATCCSA-N 0 3 458.942 3.731 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1OC ZINC000009008018 554861942 /nfs/dbraw/zinc/86/19/42/554861942.db2.gz MILAUIAZPCBJKC-JBCNATCCSA-N 0 3 458.580 3.919 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000013427170 555400271 /nfs/dbraw/zinc/40/02/71/555400271.db2.gz LFIAQORQJJLZPJ-XMMPIXPASA-N 0 3 482.577 3.941 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000019938496 555556621 /nfs/dbraw/zinc/55/66/21/555556621.db2.gz NNHVTZQDNHLSSE-FYSMJZIKSA-N 0 3 480.561 3.557 50 30 JHEAHN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000019972577 555574083 /nfs/dbraw/zinc/57/40/83/555574083.db2.gz JJBMEPTXYKIAFA-HSZRJFAPSA-N 0 3 468.550 3.638 50 30 JHEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000013714464 555592000 /nfs/dbraw/zinc/59/20/00/555592000.db2.gz KWSKOKKHZGMNOR-JOCHJYFZSA-N 0 3 488.968 3.896 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000020081243 555630208 /nfs/dbraw/zinc/63/02/08/555630208.db2.gz WDGPRQHCAFNZGM-HSZRJFAPSA-N 0 3 452.551 3.932 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020264802 555746981 /nfs/dbraw/zinc/74/69/81/555746981.db2.gz ZOYQGFGGSKCDGS-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000020332801 555777232 /nfs/dbraw/zinc/77/72/32/555777232.db2.gz PXPWZUDVIXHOOT-OSPHWJPCSA-N 0 3 464.562 3.939 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000020332801 555777234 /nfs/dbraw/zinc/77/72/34/555777234.db2.gz PXPWZUDVIXHOOT-OSPHWJPCSA-N 0 3 464.562 3.939 50 30 JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000024116211 556122305 /nfs/dbraw/zinc/12/23/05/556122305.db2.gz PESQMSCDLMRLMI-HSZRJFAPSA-N 0 3 450.535 3.708 50 30 JHEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)ccc1OCC(C)C ZINC000017137828 556224146 /nfs/dbraw/zinc/22/41/46/556224146.db2.gz IGVGGIMMKPNZGS-HSZRJFAPSA-N 0 3 451.567 3.955 50 30 biogenic JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)cc1 ZINC000019794438 556373468 /nfs/dbraw/zinc/37/34/68/556373468.db2.gz QJLFJGYLJBZCLF-OAQYLSRUSA-N 0 3 453.495 3.524 50 30 JHEAHN CC(C)(C)c1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1 ZINC000095346053 569722263 /nfs/dbraw/zinc/72/22/63/569722263.db2.gz ZBTKOIIDPFROGY-UHFFFAOYSA-O 0 3 453.565 3.559 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000100191133 569755058 /nfs/dbraw/zinc/75/50/58/569755058.db2.gz CHNIHFZNNIRHHT-CWSBKQHBSA-N 0 3 450.535 3.721 50 30 JHEAHN Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102169173 569810443 /nfs/dbraw/zinc/81/04/43/569810443.db2.gz FJHPIHRQLFFEQV-AYWGPLOBSA-N 0 3 481.549 3.921 50 30 JHEAHN C=CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)CC1CC1 ZINC000105004031 569849720 /nfs/dbraw/zinc/84/97/20/569849720.db2.gz VECJETCDGFPVQP-RDGATRHJSA-N 0 3 484.662 3.837 50 30 JHEAHN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@@H]12 ZINC000169679339 569869594 /nfs/dbraw/zinc/86/95/94/569869594.db2.gz CTNWCIPAOXYXMJ-GMAHTHKFSA-N 0 3 459.512 3.750 50 30 JHEAHN C=CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1 ZINC000245330425 570066800 /nfs/dbraw/zinc/06/68/00/570066800.db2.gz YKPFROJBLVIBKF-ZJSXRUAMSA-N 0 3 470.635 3.528 50 30 JHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1C ZINC000102497837 130151737 /nfs/dbraw/zinc/15/17/37/130151737.db2.gz IDWVWSMJEUXHMW-BUANBSPESA-N 0 3 481.593 3.915 50 30 JHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c(C)c1 ZINC000102509573 130164012 /nfs/dbraw/zinc/16/40/12/130164012.db2.gz HZHFBGNBAGLCSG-AYWGPLOBSA-N 0 3 451.567 3.942 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102516762 130169970 /nfs/dbraw/zinc/16/99/70/130169970.db2.gz JGDYFAGGSCVJFT-NXLSWJSLSA-N 0 3 474.561 3.563 50 30 JHEAHN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000102557380 130206295 /nfs/dbraw/zinc/20/62/95/130206295.db2.gz FFWJXUXSBZHOBH-SBXHHDGASA-N 0 3 480.561 3.620 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cnn1-c1ccccc1 ZINC000102861908 130332486 /nfs/dbraw/zinc/33/24/86/130332486.db2.gz PONZPWWJEAWHKY-ZHHPLPSFSA-N 0 3 462.525 3.693 50 30 JHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102879120 130354056 /nfs/dbraw/zinc/35/40/56/130354056.db2.gz HZGCLCCHDUKASG-ZHHPLPSFSA-N 0 3 452.551 3.857 50 30 JHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1C ZINC000102881020 130357472 /nfs/dbraw/zinc/35/74/72/130357472.db2.gz SAKQPDGKWXPPRP-HFEWCJDKSA-N 0 3 467.566 3.525 50 30 JHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C[C@H]12 ZINC000020612082 518660737 /nfs/dbraw/zinc/66/07/37/518660737.db2.gz BCPXYVPYKUKQAX-OHMUQWHNSA-N 0 3 452.595 3.847 50 30 biogenic JHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000009244328 520328879 /nfs/dbraw/zinc/32/88/79/520328879.db2.gz XALQQUDEOIVMKF-HSZRJFAPSA-N 0 3 498.576 3.641 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000009328762 520651979 /nfs/dbraw/zinc/65/19/79/520651979.db2.gz AAUSYYYMSXBSEE-SBXHHDGASA-N 0 3 482.577 3.952 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000009328762 520651987 /nfs/dbraw/zinc/65/19/87/520651987.db2.gz AAUSYYYMSXBSEE-SBXHHDGASA-N 0 3 482.577 3.952 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 ZINC000009313307 520654033 /nfs/dbraw/zinc/65/40/33/520654033.db2.gz YKAHKPWCEQQGJL-YJBPAFNHSA-N 0 3 477.605 3.840 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 ZINC000009313307 520654039 /nfs/dbraw/zinc/65/40/39/520654039.db2.gz YKAHKPWCEQQGJL-YJBPAFNHSA-N 0 3 477.605 3.840 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000009234135 520843766 /nfs/dbraw/zinc/84/37/66/520843766.db2.gz CXDCUSNEFZRGIX-AYWGPLOBSA-N 0 3 452.551 3.857 50 30 JHEAHN COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1 ZINC000011872426 522730174 /nfs/dbraw/zinc/73/01/74/522730174.db2.gz QSVSPCPHISYYGQ-HHHXNRCGSA-N 0 3 480.624 3.876 50 30 JHEAHN COc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020219421 524109857 /nfs/dbraw/zinc/10/98/57/524109857.db2.gz LUKDCOPWANWMTN-JOCHJYFZSA-N 0 3 464.518 3.980 50 30 JHEAHN COc1ccccc1[C@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCCN(C)C ZINC000009274920 524805577 /nfs/dbraw/zinc/80/55/77/524805577.db2.gz LFSCVTYWFFXLMH-DEOSSOPVSA-N 0 3 474.561 3.719 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009354273 525389707 /nfs/dbraw/zinc/38/97/07/525389707.db2.gz WTRVPERZVWNLNV-MWTRTKDXSA-N 0 3 450.535 3.549 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cnn1-c1ccccc1 ZINC000009045697 525552208 /nfs/dbraw/zinc/55/22/08/525552208.db2.gz DISFPRINZYQVAI-HSZRJFAPSA-N 0 3 462.525 3.850 50 30 JHEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)c1 ZINC000009235074 525757537 /nfs/dbraw/zinc/75/75/37/525757537.db2.gz MBYMGJSKHDLMDW-NHFXJNLRSA-N 0 3 473.367 3.831 50 30 JHEAHN CC1(C)Cc2c(C#N)c(NC(=O)CCCN3C(=O)c4ccccc4C3=O)sc2C(C)(C)N1 ZINC000001175419 553926022 /nfs/dbraw/zinc/92/60/22/553926022.db2.gz UKTHELWDJGMGOD-UHFFFAOYSA-N 0 3 450.564 3.794 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(OC)c(OC)c3)oc21 ZINC000008817348 554700120 /nfs/dbraw/zinc/70/01/20/554700120.db2.gz SFLOAILQQWNZCS-ZHHPLPSFSA-N 0 3 494.544 3.832 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000008988107 554850573 /nfs/dbraw/zinc/85/05/73/554850573.db2.gz YEGRYSCZMDCJJC-AYWGPLOBSA-N 0 3 452.551 3.776 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000019929335 555546165 /nfs/dbraw/zinc/54/61/65/555546165.db2.gz JAKLBUHJYPCKFW-DEOSSOPVSA-N 0 3 482.577 3.941 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020065975 555625516 /nfs/dbraw/zinc/62/55/16/555625516.db2.gz HUWBFXXQRMCJKF-JOCHJYFZSA-N 0 3 483.521 3.532 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020228040 555718782 /nfs/dbraw/zinc/71/87/82/555718782.db2.gz IOIZOZLKSHYPOQ-QFIPXVFZSA-N 0 3 456.514 3.763 50 30 JHEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020229881 555720250 /nfs/dbraw/zinc/72/02/50/555720250.db2.gz JKEGYTVBJHDOJL-HSZRJFAPSA-N 0 3 464.562 3.895 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000020324671 555772557 /nfs/dbraw/zinc/77/25/57/555772557.db2.gz LLVDAGDUSDBRMV-XDHUDOTRSA-N 0 3 492.572 3.717 50 30 JHEAHN CCOc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000026532726 556256142 /nfs/dbraw/zinc/25/61/42/556256142.db2.gz URSADQNVSUJERY-QFIPXVFZSA-N 0 3 456.514 3.768 50 30 JHEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)c1C ZINC000102929142 569827578 /nfs/dbraw/zinc/82/75/78/569827578.db2.gz KJQVKIWGLARBLW-PGVNHDJNSA-N 0 3 487.984 3.835 50 30 JHEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1C ZINC000102932536 569828796 /nfs/dbraw/zinc/82/87/96/569828796.db2.gz CBSTZQBNJTVPMB-SBXHHDGASA-N 0 3 482.577 3.871 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)c(OCC)c2)cc1 ZINC000102933003 569829084 /nfs/dbraw/zinc/82/90/84/569829084.db2.gz IPRYJXSATHOHEF-NXLSWJSLSA-N 0 3 482.577 3.866 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000104212385 569843291 /nfs/dbraw/zinc/84/32/91/569843291.db2.gz NXOASURWJKJXFQ-NHFXJNLRSA-N 0 3 473.367 3.831 50 30 JHEAHN C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1 ZINC000245330424 570066816 /nfs/dbraw/zinc/06/68/16/570066816.db2.gz YKPFROJBLVIBKF-XUZZJYLKSA-N 0 3 470.635 3.528 50 30 JHEAHN CCOc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1 ZINC000004082756 194375977 /nfs/dbraw/zinc/37/59/77/194375977.db2.gz YKCMPIKMFACLOY-LJQANCHMSA-N 0 3 459.550 3.914 50 30 JHEAHN C=CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F)CC1CC1 ZINC000036309203 128386948 /nfs/dbraw/zinc/38/69/48/128386948.db2.gz XQMDNYSRLQQTRP-OFNKIYASSA-N 0 3 488.625 3.668 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(OC)c1OC ZINC000102491790 130146182 /nfs/dbraw/zinc/14/61/82/130146182.db2.gz QVCWPSMZDDYTMV-ZHHPLPSFSA-N 0 3 482.577 3.784 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Br)cc1 ZINC000102521170 130173679 /nfs/dbraw/zinc/17/36/79/130173679.db2.gz MWIBQBUMCRTGCC-OBVHCKHUSA-N 0 3 497.393 3.779 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000102551655 130203571 /nfs/dbraw/zinc/20/35/71/130203571.db2.gz ZNTDAWHEGHLXJZ-NXLSWJSLSA-N 0 3 482.577 3.864 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000102733054 130276704 /nfs/dbraw/zinc/27/67/04/130276704.db2.gz GGHVTWZZNWVFOM-JBCNATCCSA-N 0 3 458.942 3.731 50 30 JHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000102862072 130333237 /nfs/dbraw/zinc/33/32/37/130333237.db2.gz OLLLUULVJYYPKA-ZHHPLPSFSA-N 0 3 470.541 3.997 50 30 JHEAHN Cc1cc(OCc2ccccc2)ccc1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1 ZINC000102926954 130398781 /nfs/dbraw/zinc/39/87/81/130398781.db2.gz JKYAGFDLVZZXOV-NPJIAGGLSA-N 0 3 471.557 3.952 50 30 JHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009177564 520326205 /nfs/dbraw/zinc/32/62/05/520326205.db2.gz ULYMCHQKMZPKAO-QFIPXVFZSA-N 0 3 467.522 3.914 50 30 JHEAHN 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COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009046437 523371250 /nfs/dbraw/zinc/37/12/50/523371250.db2.gz QPIHWWPUELFFJB-AYWGPLOBSA-N 0 3 452.551 3.856 50 30 JHEAHN COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009241479 524168551 /nfs/dbraw/zinc/16/85/51/524168551.db2.gz AMDWLRGHOYJRJX-MRJHHRETSA-N 0 3 458.942 3.731 50 30 JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000009333913 527092658 /nfs/dbraw/zinc/09/26/58/527092658.db2.gz WDJPGTJMENHYAR-HXUWFJFHSA-N 0 3 452.942 3.744 50 30 JHEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000009546046 527117350 /nfs/dbraw/zinc/11/73/50/527117350.db2.gz VKADJJJZCAWQPH-FQEVSTJZSA-N 0 3 456.527 3.815 50 30 JHEAHN COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000102885509 536884073 /nfs/dbraw/zinc/88/40/73/536884073.db2.gz VYLOPGBNZZVDRC-AYWGPLOBSA-N 0 3 468.550 3.561 50 30 JHEAHN COc1cc(/C=N/c2ccc(N3CCNCC3)cc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000725079 553773700 /nfs/dbraw/zinc/77/37/00/553773700.db2.gz CYLJJCQSCYPXDV-WPWMEQJKSA-N 0 3 460.490 3.983 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008740944 554643240 /nfs/dbraw/zinc/64/32/40/554643240.db2.gz IUGFFMBDQJVEDG-AYWGPLOBSA-N 0 3 482.577 3.784 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1 ZINC000008837465 554738293 /nfs/dbraw/zinc/73/82/93/554738293.db2.gz FIQDLMZZIOVKRB-OAQYLSRUSA-N 0 3 452.942 3.826 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1 ZINC000008837465 554738296 /nfs/dbraw/zinc/73/82/96/554738296.db2.gz FIQDLMZZIOVKRB-OAQYLSRUSA-N 0 3 452.942 3.826 50 30 JHEAHN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000008856348 554752519 /nfs/dbraw/zinc/75/25/19/554752519.db2.gz QXOUEHXZQRHXFZ-SBXHHDGASA-N 0 3 464.562 3.955 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1Cl ZINC000008921856 554818849 /nfs/dbraw/zinc/81/88/49/554818849.db2.gz SHEBSVVXSPDXPO-NRFANRHFSA-N 0 3 458.942 3.887 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Br)cc1 ZINC000008922848 554819775 /nfs/dbraw/zinc/81/97/75/554819775.db2.gz ZMYSKYRBQJGODW-OAQYLSRUSA-N 0 3 497.393 3.935 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Br)cc1 ZINC000008922848 554819776 /nfs/dbraw/zinc/81/97/76/554819776.db2.gz ZMYSKYRBQJGODW-OAQYLSRUSA-N 0 3 497.393 3.935 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009007957 554861908 /nfs/dbraw/zinc/86/19/08/554861908.db2.gz WJTFCYVUWBBCCP-HOGKFDNTSA-N 0 3 467.522 3.675 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013598288 555529770 /nfs/dbraw/zinc/52/97/70/555529770.db2.gz PYXYFWJNTYIRSZ-QFIPXVFZSA-N 0 3 467.522 3.832 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC ZINC000019956590 555571426 /nfs/dbraw/zinc/57/14/26/555571426.db2.gz ZGMVUBAHSOWVEP-HXUWFJFHSA-N 0 3 474.941 3.506 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(OC)c1OC ZINC000020119926 555655251 /nfs/dbraw/zinc/65/52/51/555655251.db2.gz HEFRRWPKMUAFOU-JOCHJYFZSA-N 0 3 452.551 3.932 50 30 JHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020193143 555694363 /nfs/dbraw/zinc/69/43/63/555694363.db2.gz ZAVFFOXXJGFHFD-HSZRJFAPSA-N 0 3 464.518 3.510 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020228043 555718588 /nfs/dbraw/zinc/71/85/88/555718588.db2.gz IOIZOZLKSHYPOQ-JOCHJYFZSA-N 0 3 456.514 3.763 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020264805 555746834 /nfs/dbraw/zinc/74/68/34/555746834.db2.gz ZOYQGFGGSKCDGS-HSZRJFAPSA-N 0 3 452.551 3.932 50 30 JHEAHN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020266639 555748368 /nfs/dbraw/zinc/74/83/68/555748368.db2.gz GGVFIGADMGFTJQ-OSPHWJPCSA-N 0 3 464.562 3.939 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC ZINC000020280708 555751887 /nfs/dbraw/zinc/75/18/87/555751887.db2.gz GNNVUUZHUQVMCX-JOCHJYFZSA-N 0 3 456.539 3.997 50 30 JHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000024080664 556119013 /nfs/dbraw/zinc/11/90/13/556119013.db2.gz VWNYYAVDLGJXJQ-HSZRJFAPSA-N 0 3 452.551 3.932 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000027663839 556303028 /nfs/dbraw/zinc/30/30/28/556303028.db2.gz BMHURLSROJYEGV-OAQYLSRUSA-N 0 3 450.491 3.590 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)cc1OC ZINC000013127752 556344425 /nfs/dbraw/zinc/34/44/25/556344425.db2.gz YIHLXYFMSNBTJE-NRFANRHFSA-N 0 3 458.942 3.887 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2OC)[C@H]1c1ccc(OC)c(OC)c1 ZINC000032609553 556450647 /nfs/dbraw/zinc/45/06/47/556450647.db2.gz IUFYNFDEDHCYHU-HSZRJFAPSA-N 0 3 468.550 3.633 50 30 JHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008737887 569602205 /nfs/dbraw/zinc/60/22/05/569602205.db2.gz ALCPPSCVJHFEIQ-QFIPXVFZSA-N 0 3 467.522 3.912 50 30 JHEAHN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000226886480 570039072 /nfs/dbraw/zinc/03/90/72/570039072.db2.gz PLRXHJNRIGJJLF-TZBSWOFLSA-N 0 3 485.496 3.635 50 30 JHEAHN COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]34)C[C@@H]2C)c1 ZINC000252695181 570095035 /nfs/dbraw/zinc/09/50/35/570095035.db2.gz WANPKANMTAFMSM-PDOMTONPSA-N 0 3 454.611 3.731 50 30 biogenic JHEAHN O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@@H]5[C@@H]2[C@H]3C[C@H]46 ZINC000253487537 570099856 /nfs/dbraw/zinc/09/98/56/570099856.db2.gz LNZBLWBXBJLXEL-VJINZUFZSA-N 0 3 482.540 3.751 50 30 biogenic JHEAHN O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@@H]5[C@H]2[C@H]3C[C@H]46 ZINC000253487538 570099897 /nfs/dbraw/zinc/09/98/97/570099897.db2.gz LNZBLWBXBJLXEL-WZXNXBSASA-N 0 3 482.540 3.751 50 30 biogenic JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000102864509 130336396 /nfs/dbraw/zinc/33/63/96/130336396.db2.gz LHZKHJVORKZAIN-IYGWJSLMSA-N 0 3 492.572 3.560 50 30 JHEAHN COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102925393 130395472 /nfs/dbraw/zinc/39/54/72/130395472.db2.gz YUQWSSNVUYHDAN-AYWGPLOBSA-N 0 3 452.551 3.856 50 30 JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000020393258 519020475 /nfs/dbraw/zinc/02/04/75/519020475.db2.gz LXLBQBLIAGATLY-HSZRJFAPSA-N 0 3 450.535 3.877 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000020393258 519020484 /nfs/dbraw/zinc/02/04/84/519020484.db2.gz LXLBQBLIAGATLY-HSZRJFAPSA-N 0 3 450.535 3.877 50 30 JHEAHN CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc(OC)cc3)CC2)C1=O ZINC000012190100 519339236 /nfs/dbraw/zinc/33/92/36/519339236.db2.gz LHBVTUVNDIVOMF-NDEPHWFRSA-N 0 3 459.590 3.854 50 30 JHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009244175 520325847 /nfs/dbraw/zinc/32/58/47/520325847.db2.gz YGKMJSFQFIYMSF-QHCPKHFHSA-N 0 3 468.550 3.720 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000009184928 520651259 /nfs/dbraw/zinc/65/12/59/520651259.db2.gz SMWHYNUHXVFPIR-MOBKVPTQSA-N 0 3 456.514 3.606 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1OC ZINC000009339598 520653121 /nfs/dbraw/zinc/65/31/21/520653121.db2.gz SKLBIMONRTVIQY-WOOAAIBNSA-N 0 3 473.595 3.541 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000009312181 520654941 /nfs/dbraw/zinc/65/49/41/520654941.db2.gz GSUZVZBVUZUVNY-GOBYDPEUSA-N 0 3 464.562 3.782 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000009312181 520654947 /nfs/dbraw/zinc/65/49/47/520654947.db2.gz GSUZVZBVUZUVNY-GOBYDPEUSA-N 0 3 464.562 3.782 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020057754 520657480 /nfs/dbraw/zinc/65/74/80/520657480.db2.gz XXLNKJDUWINSKR-HSZRJFAPSA-N 0 3 498.576 3.641 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000019794514 520659989 /nfs/dbraw/zinc/65/99/89/520659989.db2.gz IFVSDOVPNVXYSN-QFIPXVFZSA-N 0 3 466.538 3.581 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000009046306 520873314 /nfs/dbraw/zinc/87/33/14/520873314.db2.gz RGVCIBUYSKYHNT-QHCPKHFHSA-N 0 3 468.550 3.633 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1Cl ZINC000016733703 520876006 /nfs/dbraw/zinc/87/60/06/520876006.db2.gz ULJYHIXOXADDMC-NRFANRHFSA-N 0 3 474.941 3.593 50 30 JHEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c1C ZINC000009045851 521360493 /nfs/dbraw/zinc/36/04/93/521360493.db2.gz OFWKZOJUCIILTN-JOCHJYFZSA-N 0 3 467.566 3.647 50 30 JHEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009241581 524910773 /nfs/dbraw/zinc/91/07/73/524910773.db2.gz NZRIRSVENSEXIA-QHCPKHFHSA-N 0 3 468.550 3.551 50 30 biogenic JHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 ZINC000009350798 525221202 /nfs/dbraw/zinc/22/12/02/525221202.db2.gz HKNQEVUUDSIVDQ-HSZRJFAPSA-N 0 3 468.550 3.631 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009046874 525382759 /nfs/dbraw/zinc/38/27/59/525382759.db2.gz SXJDMPOIZWQHTJ-MRJHHRETSA-N 0 3 458.942 3.731 50 30 JHEAHN Cn1c(CCNC(=O)[C@@H]2CC23CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC3)nc2ccccc21 ZINC000015006727 527048895 /nfs/dbraw/zinc/04/88/95/527048895.db2.gz VMNQWVSFELSUDB-DEOSSOPVSA-N 0 3 484.644 3.657 50 30 JHEAHN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(CC)CC)ccc1O ZINC000102866024 535688440 /nfs/dbraw/zinc/68/84/40/535688440.db2.gz HOVWHWDAROQYEB-SBXHHDGASA-N 0 3 482.577 3.871 50 30 JHEAHN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(CC)CC)ccc1O ZINC000102866024 535688443 /nfs/dbraw/zinc/68/84/43/535688443.db2.gz HOVWHWDAROQYEB-SBXHHDGASA-N 0 3 482.577 3.871 50 30 JHEAHN N#CC(C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)c1ccccn1 ZINC000006143197 554508785 /nfs/dbraw/zinc/50/87/85/554508785.db2.gz FNUCQXFOJSIHGE-FQEVSTJZSA-N 0 3 451.935 3.972 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000006193498 554517606 /nfs/dbraw/zinc/51/76/06/554517606.db2.gz OAKVWEHMUXSGCJ-SBXHHDGASA-N 0 3 482.577 3.784 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000006193498 554517610 /nfs/dbraw/zinc/51/76/10/554517610.db2.gz OAKVWEHMUXSGCJ-SBXHHDGASA-N 0 3 482.577 3.784 50 30 JHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000008817795 554700913 /nfs/dbraw/zinc/70/09/13/554700913.db2.gz QKECGTPUPPYZQE-QHCPKHFHSA-N 0 3 450.535 3.790 50 30 JHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)c1C ZINC000008836058 554735566 /nfs/dbraw/zinc/73/55/66/554735566.db2.gz NJESKSAUCBMFHW-HXUWFJFHSA-N 0 3 473.957 3.602 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000008837724 554738795 /nfs/dbraw/zinc/73/87/95/554738795.db2.gz PXTZNVKSDOORHK-YDJIHCHBSA-N 0 3 473.913 3.630 50 30 JHEAHN COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC ZINC000008914996 554808040 /nfs/dbraw/zinc/80/80/40/554808040.db2.gz UMWNYFDMVJRBDD-QHCPKHFHSA-N 0 3 498.576 3.640 50 30 JHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000008988101 554850412 /nfs/dbraw/zinc/85/04/12/554850412.db2.gz GZHOHFHHWVGNDA-AYWGPLOBSA-N 0 3 450.535 3.633 50 30 JHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008996762 554857973 /nfs/dbraw/zinc/85/79/73/554857973.db2.gz LRYQKMJQODMLLE-HSZRJFAPSA-N 0 3 466.534 3.733 50 30 JHEAHN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1 ZINC000009008036 554862258 /nfs/dbraw/zinc/86/22/58/554862258.db2.gz VEJKVGPYEHKAID-QHCPKHFHSA-N 0 3 451.567 3.955 50 30 biogenic JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)c(C)c1 ZINC000013427165 555400199 /nfs/dbraw/zinc/40/01/99/555400199.db2.gz QJTIWBWUEKIEPC-HSZRJFAPSA-N 0 3 452.551 3.932 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(Br)cc1 ZINC000019882174 555527385 /nfs/dbraw/zinc/52/73/85/555527385.db2.gz LMFKCDPXZLBKLF-IBGZPJMESA-N 0 3 458.356 3.764 50 30 JHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000019928895 555545126 /nfs/dbraw/zinc/54/51/26/555545126.db2.gz AJVYXXQUNINZRQ-XMMPIXPASA-N 0 3 482.577 3.941 50 30 JHEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000013647436 555551678 /nfs/dbraw/zinc/55/16/78/555551678.db2.gz JIVDJJULCSZCDG-QHCPKHFHSA-N 0 3 464.518 3.980 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1OC ZINC000019938480 555556497 /nfs/dbraw/zinc/55/64/97/555556497.db2.gz RRRWFJPPLSMIKH-GKVSMKOHSA-N 0 3 494.588 3.947 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)c(OC)c1 ZINC000019972611 555574383 /nfs/dbraw/zinc/57/43/83/555574383.db2.gz FNSRVGGNZDXRFK-HSZRJFAPSA-N 0 3 468.550 3.638 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1OC ZINC000020188855 555690546 /nfs/dbraw/zinc/69/05/46/555690546.db2.gz JHVFCDZDXZJPOX-OAQYLSRUSA-N 0 3 456.514 3.763 50 30 JHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1 ZINC000020193155 555694293 /nfs/dbraw/zinc/69/42/93/555694293.db2.gz ZLDKCANNBGEQNJ-NRFANRHFSA-N 0 3 456.926 3.641 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020219339 555713682 /nfs/dbraw/zinc/71/36/82/555713682.db2.gz QFNZIFDRSZCTJW-DEOSSOPVSA-N 0 3 480.561 3.777 50 30 JHEAHN O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8ccc([N+](=O)[O-])cc8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 ZINC000016400410 556137826 /nfs/dbraw/zinc/13/78/26/556137826.db2.gz CXHIOPALQZANEL-YIVIQDEBSA-N 0 3 482.540 3.751 50 30 biogenic JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000016945949 556183232 /nfs/dbraw/zinc/18/32/32/556183232.db2.gz XHVIUEQYCYHKPN-QHCPKHFHSA-N 0 3 498.576 3.559 50 30 JHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC ZINC000032777034 556492407 /nfs/dbraw/zinc/49/24/07/556492407.db2.gz IERYTRWWUOPNEC-UHFFFAOYSA-N 0 3 450.008 3.885 50 30 JHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000101294108 569789902 /nfs/dbraw/zinc/78/99/02/569789902.db2.gz RIRQPSWLDGDDQZ-ZHHPLPSFSA-N 0 3 450.535 3.633 50 30 JHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000102929924 569827925 /nfs/dbraw/zinc/82/79/25/569827925.db2.gz GWLKDHQUYRNIFK-ZHHPLPSFSA-N 0 3 452.551 3.857 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000102717308 130263709 /nfs/dbraw/zinc/26/37/09/130263709.db2.gz MSRJQCHRKMHWMB-SBXHHDGASA-N 0 3 482.577 3.727 50 30 JHEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102925396 130395512 /nfs/dbraw/zinc/39/55/12/130395512.db2.gz YUQWSSNVUYHDAN-ZHHPLPSFSA-N 0 3 452.551 3.856 50 30 JHEAHN C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)CC1CC1 ZINC000036309558 518981045 /nfs/dbraw/zinc/98/10/45/518981045.db2.gz BKGAFTQCMHUECS-DHLKQENFSA-N 0 3 484.662 3.837 50 30 JHEAHN C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1nc3ccccc3s1)C2 ZINC000014743261 519290161 /nfs/dbraw/zinc/29/01/61/519290161.db2.gz MEUCCSJKQXNGFS-INIZCTEOSA-N 0 3 453.637 3.515 50 30 JHEAHN CC(C)(O)C#Cc1ccc(CN2CCC3(CC[C@H](CNC(=O)c4cccc(F)c4)O3)CC2)cc1 ZINC000012159080 519329337 /nfs/dbraw/zinc/32/93/37/519329337.db2.gz MLHZSWPXPMVUJK-RUZDIDTESA-N 0 3 464.581 3.892 50 30 JHEAHN CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc(N(C)C)cc3)CC2)C1=O ZINC000012158197 519340829 /nfs/dbraw/zinc/34/08/29/519340829.db2.gz YZRCGWMVYIGPSS-LJAQVGFWSA-N 0 3 472.633 3.911 50 30 JHEAHN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(Cl)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000022575097 519865307 /nfs/dbraw/zinc/86/53/07/519865307.db2.gz VUVUGNDHVZCSHV-SANMLTNESA-N 0 3 481.980 3.781 50 30 JHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000008905344 520420500 /nfs/dbraw/zinc/42/05/00/520420500.db2.gz QWXMFEFJTOLRRF-HOGKFDNTSA-N 0 3 456.539 3.759 50 30 JHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000009328776 520469727 /nfs/dbraw/zinc/46/97/27/520469727.db2.gz OHANEKXOSBAUPZ-WZLGSTDNSA-N 0 3 464.562 3.782 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000009135544 520873845 /nfs/dbraw/zinc/87/38/45/520873845.db2.gz RGVCIBUYSKYHNT-HSZRJFAPSA-N 0 3 468.550 3.633 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000009271617 520876922 /nfs/dbraw/zinc/87/69/22/520876922.db2.gz NTBIJYQJFUZJGN-JOCHJYFZSA-N 0 3 488.968 3.896 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC ZINC000009237393 521232633 /nfs/dbraw/zinc/23/26/33/521232633.db2.gz SIHGWMJGFICPGZ-HOGKFDNTSA-N 0 3 456.539 3.841 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000009071136 521232759 /nfs/dbraw/zinc/23/27/59/521232759.db2.gz AADXJUVTEQXXLD-COUQNMRISA-N 0 3 497.592 3.580 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009071136 521232766 /nfs/dbraw/zinc/23/27/66/521232766.db2.gz AADXJUVTEQXXLD-COUQNMRISA-N 0 3 497.592 3.580 50 30 JHEAHN CCOc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)O[C@@H](C)COC)CC1 ZINC000009427324 521519057 /nfs/dbraw/zinc/51/90/57/521519057.db2.gz LBQDLGUGMPHNMD-PMACEKPBSA-N 0 3 489.576 3.540 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3OC)oc21 ZINC000009339618 524258212 /nfs/dbraw/zinc/25/82/12/524258212.db2.gz JEZCRCQOWURWQV-HOGKFDNTSA-N 0 3 464.518 3.823 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1 ZINC000009334492 525553189 /nfs/dbraw/zinc/55/31/89/525553189.db2.gz KXELPOBLXFGBQU-QHCPKHFHSA-N 0 3 462.525 3.850 50 30 JHEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000008742423 554645132 /nfs/dbraw/zinc/64/51/32/554645132.db2.gz XBFGVKSLARFIQL-YDJIHCHBSA-N 0 3 458.942 3.731 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000008817642 554700729 /nfs/dbraw/zinc/70/07/29/554700729.db2.gz KZSGPXCXSJBQEN-MOBKVPTQSA-N 0 3 456.539 3.759 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc([N+](=O)[O-])cc3)oc21 ZINC000008836218 554736202 /nfs/dbraw/zinc/73/62/02/554736202.db2.gz NOQPVKPDXAOAQA-MRJHHRETSA-N 0 3 479.489 3.723 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1OC ZINC000009007883 554861618 /nfs/dbraw/zinc/86/16/18/554861618.db2.gz BODWQRKPAJOJKE-MRJHHRETSA-N 0 3 458.942 3.731 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1OC ZINC000009008019 554861875 /nfs/dbraw/zinc/86/18/75/554861875.db2.gz MILAUIAZPCBJKC-MRJHHRETSA-N 0 3 458.580 3.919 50 30 JHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019882674 555527712 /nfs/dbraw/zinc/52/77/12/555527712.db2.gz ROOSFYCFJCRKCK-LJQANCHMSA-N 0 3 488.338 3.887 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000019925826 555541247 /nfs/dbraw/zinc/54/12/47/555541247.db2.gz DSZAZYPGHBAHGF-FQEVSTJZSA-N 0 3 474.579 3.694 50 30 JHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019928152 555543380 /nfs/dbraw/zinc/54/33/80/555543380.db2.gz IHZREKFGBFUSLZ-QHCPKHFHSA-N 0 3 450.535 3.790 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000019938497 555556523 /nfs/dbraw/zinc/55/65/23/555556523.db2.gz NNHVTZQDNHLSSE-UPCLLVRISA-N 0 3 480.561 3.557 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000019958023 555572134 /nfs/dbraw/zinc/57/21/34/555572134.db2.gz NJVFCBLBBNLXES-QFIPXVFZSA-N 0 3 468.550 3.633 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)cc1OC ZINC000020029387 555604920 /nfs/dbraw/zinc/60/49/20/555604920.db2.gz LAKIVXFUEBZWOA-XMMPIXPASA-N 0 3 482.577 3.941 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020029653 555605248 /nfs/dbraw/zinc/60/52/48/555605248.db2.gz KPBZUWVVGGWHJQ-QHCPKHFHSA-N 0 3 468.550 3.633 50 30 JHEAHN COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020109530 555645563 /nfs/dbraw/zinc/64/55/63/555645563.db2.gz UKFRWZLTUHDEAN-FQEVSTJZSA-N 0 3 473.367 3.988 50 30 JHEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)c1 ZINC000020150081 555666072 /nfs/dbraw/zinc/66/60/72/555666072.db2.gz HNRVXCANFCJWQR-FQEVSTJZSA-N 0 3 473.367 3.988 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020219769 555715789 /nfs/dbraw/zinc/71/57/89/555715789.db2.gz UJCRTUSHGVQQDG-DEOSSOPVSA-N 0 3 476.577 3.962 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccc([N+](=O)[O-])c3)oc21 ZINC000020219816 555716152 /nfs/dbraw/zinc/71/61/52/555716152.db2.gz AOWLDCPEDDPZJN-NRFANRHFSA-N 0 3 479.489 3.880 50 30 JHEAHN COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020228676 555718995 /nfs/dbraw/zinc/71/89/95/555718995.db2.gz VZYCTDQVYJJNFV-NRFANRHFSA-N 0 3 458.942 3.887 50 30 JHEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020229770 555720192 /nfs/dbraw/zinc/72/01/92/555720192.db2.gz ASWIXQKPQNCJCD-OAQYLSRUSA-N 0 3 458.942 3.887 50 30 JHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1 ZINC000020233396 555724301 /nfs/dbraw/zinc/72/43/01/555724301.db2.gz RZHYYNSZRUIPNZ-QHCPKHFHSA-N 0 3 450.535 3.790 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(O)c1 ZINC000020267125 555748629 /nfs/dbraw/zinc/74/86/29/555748629.db2.gz YBDPAKZWCPSYPP-MWTRTKDXSA-N 0 3 450.535 3.636 50 30 JHEAHN CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCCN(C)C ZINC000024193092 556126254 /nfs/dbraw/zinc/12/62/54/556126254.db2.gz BUFWZCZUMGYLEN-MUUNZHRXSA-N 0 3 493.579 3.965 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2OC)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000032609552 556450863 /nfs/dbraw/zinc/45/08/63/556450863.db2.gz IUFYNFDEDHCYHU-QHCPKHFHSA-N 0 3 468.550 3.633 50 30 JHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000101313820 569792312 /nfs/dbraw/zinc/79/23/12/569792312.db2.gz CEFFUTUUEMQSJX-IYGWJSLMSA-N 0 3 462.546 3.558 50 30 JHEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)ccc1OCC(C)C ZINC000102175541 569810699 /nfs/dbraw/zinc/81/06/99/569810699.db2.gz HBFCXNUOSIWKAC-AYWGPLOBSA-N 0 3 451.567 3.798 50 30 JHEAHN C=C[C@](C)(O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000230112172 570045067 /nfs/dbraw/zinc/04/50/67/570045067.db2.gz IFIKAYDWOQVHMC-NLFFAJNJSA-N 0 3 458.624 3.911 50 30 JHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C ZINC000102510010 130164606 /nfs/dbraw/zinc/16/46/06/130164606.db2.gz KTQSXLOTQULFHQ-IAMBOQNYSA-N 0 3 481.593 3.699 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102876657 130349399 /nfs/dbraw/zinc/34/93/99/130349399.db2.gz AILSBEAJDSDZAU-ZHHPLPSFSA-N 0 3 482.577 3.866 50 30 JHEAHN 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CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000008856349 554752510 /nfs/dbraw/zinc/75/25/10/554752510.db2.gz QXOUEHXZQRHXFZ-NXLSWJSLSA-N 0 3 464.562 3.955 50 30 JHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009007858 554861539 /nfs/dbraw/zinc/86/15/39/554861539.db2.gz ULULLMSYHSYVQS-JBCNATCCSA-N 0 3 458.580 3.919 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)ccc1OC ZINC000013617616 555537248 /nfs/dbraw/zinc/53/72/48/555537248.db2.gz ZTKWLWLVGOUGKW-XMMPIXPASA-N 0 3 482.577 3.941 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OC)c1 ZINC000019938461 555556556 /nfs/dbraw/zinc/55/65/56/555556556.db2.gz YGKWUCJOBXGWJE-MZNJEOGPSA-N 0 3 464.562 3.939 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000013713868 555591431 /nfs/dbraw/zinc/59/14/31/555591431.db2.gz SLXYVPNUQYAYLX-HXUWFJFHSA-N 0 3 473.913 3.787 50 30 JHEAHN 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CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000013127362 556343504 /nfs/dbraw/zinc/34/35/04/556343504.db2.gz RONVDSPJPCMQOL-HSZRJFAPSA-N 0 3 468.550 3.720 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019792878 556371562 /nfs/dbraw/zinc/37/15/62/556371562.db2.gz YRACOCMOZREUKF-OAQYLSRUSA-N 0 3 453.495 3.524 50 30 JHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102859556 569824755 /nfs/dbraw/zinc/82/47/55/569824755.db2.gz GXHCGXXGUDBBFZ-HOGKFDNTSA-N 0 3 467.522 3.757 50 30 JHEAHN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102860381 569824812 /nfs/dbraw/zinc/82/48/12/569824812.db2.gz ZHRAYPOVFWDJRP-GOBYDPEUSA-N 0 3 464.562 3.782 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000102873174 569825915 /nfs/dbraw/zinc/82/59/15/569825915.db2.gz OPMKWIHXNIAPHH-MOBKVPTQSA-N 0 3 456.514 3.606 50 30 JHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102871075 569825925 /nfs/dbraw/zinc/82/59/25/569825925.db2.gz VPDGYCUNUPIOLH-NXLSWJSLSA-N 0 3 482.577 3.953 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)cnn1-c1ccccc1 ZINC000102874417 569826196 /nfs/dbraw/zinc/82/61/96/569826196.db2.gz KCGVCUMDCCDLKP-ZHHPLPSFSA-N 0 3 462.525 3.693 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1OC ZINC000102932898 569829050 /nfs/dbraw/zinc/82/90/50/569829050.db2.gz XILGRUGOEXVVEK-NXLSWJSLSA-N 0 3 482.577 3.784 50 30 JHEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000096471178 130095948 /nfs/dbraw/zinc/09/59/48/130095948.db2.gz OXHANPYPJHOQCB-QHCPKHFHSA-N 0 3 477.517 3.578 50 30 JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Cl)c1 ZINC000102506603 130160841 /nfs/dbraw/zinc/16/08/41/130160841.db2.gz GXDRROMJUFTEKI-PGVNHDJNSA-N 0 3 466.969 3.978 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)cc1Cl ZINC000102509844 130163991 /nfs/dbraw/zinc/16/39/91/130163991.db2.gz ARIOLUCIERTYBJ-JBCNATCCSA-N 0 3 458.942 3.731 50 30 JHEAHN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000102695911 130242622 /nfs/dbraw/zinc/24/26/22/130242622.db2.gz XBFGVKSLARFIQL-NHFXJNLRSA-N 0 3 458.942 3.731 50 30 JHEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102890470 130371623 /nfs/dbraw/zinc/37/16/23/130371623.db2.gz VIDHHXUOEGIZKC-AYWGPLOBSA-N 0 3 468.550 3.563 50 30 JHEAHN C=CCOc1ccccc1CN1CCC([C@@]2(C)NC(=O)N(Cc3cccc(OC)c3OC)C2=O)CC1 ZINC000011880783 519070970 /nfs/dbraw/zinc/07/09/70/519070970.db2.gz NCOUWGCBRSKPDH-MUUNZHRXSA-N 0 3 493.604 3.991 50 30 JHEAHN CC(C)(O)C#Cc1ccc(CN2CCC3(CC[C@@H](CNC(=O)c4cccc(F)c4)O3)CC2)cc1 ZINC000012159076 519329103 /nfs/dbraw/zinc/32/91/03/519329103.db2.gz MLHZSWPXPMVUJK-VWLOTQADSA-N 0 3 464.581 3.892 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(OC)c1OC ZINC000009046352 520648785 /nfs/dbraw/zinc/64/87/85/520648785.db2.gz ZZOWZMGBEFCKDP-HOGKFDNTSA-N 0 3 452.551 3.776 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009008440 520842218 /nfs/dbraw/zinc/84/22/18/520842218.db2.gz XIRDYZGPAIBNRI-SBXHHDGASA-N 0 3 482.577 3.866 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000009067224 520843087 /nfs/dbraw/zinc/84/30/87/520843087.db2.gz BTYCQOZSELRWQV-SBXHHDGASA-N 0 3 482.577 3.866 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000009234718 523553151 /nfs/dbraw/zinc/55/31/51/523553151.db2.gz POENTLPUUYNABP-QHCPKHFHSA-N 0 3 468.550 3.551 50 30 biogenic JHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 ZINC000009334438 524054025 /nfs/dbraw/zinc/05/40/25/524054025.db2.gz LZNNHVXPODURCC-LFVOPCPISA-N 0 3 461.331 3.962 50 30 JHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009065126 524054103 /nfs/dbraw/zinc/05/41/03/524054103.db2.gz RCTXZKUYXJXADD-LFVOPCPISA-N 0 3 488.338 3.731 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3F)oc21 ZINC000009271550 524257050 /nfs/dbraw/zinc/25/70/50/524257050.db2.gz RZPHOAZDGFZCPF-MRJHHRETSA-N 0 3 452.482 3.954 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(F)cc3)oc21 ZINC000009046093 524257451 /nfs/dbraw/zinc/25/74/51/524257451.db2.gz UZXUREPALFAROQ-MRJHHRETSA-N 0 3 452.482 3.954 50 30 JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Br)c1 ZINC000009073559 527091866 /nfs/dbraw/zinc/09/18/66/527091866.db2.gz JPCBKVGIOUFQGK-HXUWFJFHSA-N 0 3 497.393 3.854 50 30 JHEAHN COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000102717305 536884882 /nfs/dbraw/zinc/88/48/82/536884882.db2.gz MSRJQCHRKMHWMB-NXLSWJSLSA-N 0 3 482.577 3.727 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)cnn1-c1ccccc1 ZINC000008817016 554699249 /nfs/dbraw/zinc/69/92/49/554699249.db2.gz FLXOVKIULUHTMN-HSZRJFAPSA-N 0 3 462.525 3.850 50 30 JHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)c1C ZINC000008836057 554735677 /nfs/dbraw/zinc/73/56/77/554735677.db2.gz NJESKSAUCBMFHW-FQEVSTJZSA-N 0 3 473.957 3.602 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000008837049 554737619 /nfs/dbraw/zinc/73/76/19/554737619.db2.gz BCZAIHYAFSZQAW-OAQYLSRUSA-N 0 3 452.942 3.826 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000008837049 554737620 /nfs/dbraw/zinc/73/76/20/554737620.db2.gz BCZAIHYAFSZQAW-OAQYLSRUSA-N 0 3 452.942 3.826 50 30 JHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008904231 554798507 /nfs/dbraw/zinc/79/85/07/554798507.db2.gz MPVBHRKHMFYBHJ-QFIPXVFZSA-N 0 3 467.522 3.912 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000013427448 555400341 /nfs/dbraw/zinc/40/03/41/555400341.db2.gz ACZSDWIHRIDBIZ-HSZRJFAPSA-N 0 3 452.551 3.932 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)c(OC)c1 ZINC000013427529 555400688 /nfs/dbraw/zinc/40/06/88/555400688.db2.gz VPXUKQDZFFSVKB-QHCPKHFHSA-N 0 3 468.550 3.638 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)c(OC)c1 ZINC000013427529 555400690 /nfs/dbraw/zinc/40/06/90/555400690.db2.gz VPXUKQDZFFSVKB-QHCPKHFHSA-N 0 3 468.550 3.638 50 30 JHEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)ccc1OCC(C)C ZINC000013451450 555400936 /nfs/dbraw/zinc/40/09/36/555400936.db2.gz KLOCFKFHQTZSJT-HSZRJFAPSA-N 0 3 451.567 3.955 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000019923086 555540177 /nfs/dbraw/zinc/54/01/77/555540177.db2.gz HYDCZUVPWGKXRZ-HXUWFJFHSA-N 0 3 473.367 3.988 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(OC)c1OC ZINC000019929471 555546598 /nfs/dbraw/zinc/54/65/98/555546598.db2.gz KJCBLDJLSJIBAV-QHCPKHFHSA-N 0 3 482.577 3.941 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1OC ZINC000020065502 555625317 /nfs/dbraw/zinc/62/53/17/555625317.db2.gz YDWMYWBSBCANBX-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020109531 555645556 /nfs/dbraw/zinc/64/55/56/555645556.db2.gz UKFRWZLTUHDEAN-HXUWFJFHSA-N 0 3 473.367 3.988 50 30 JHEAHN COC(=O)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020134076 555658470 /nfs/dbraw/zinc/65/84/70/555658470.db2.gz HIDMFCFNIYUSSI-QFIPXVFZSA-N 0 3 462.502 3.749 50 30 JHEAHN COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000020193076 555694333 /nfs/dbraw/zinc/69/43/33/555694333.db2.gz INSNALATMXKBNY-QHCPKHFHSA-N 0 3 494.544 3.989 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(OC)c(OC)c3)oc21 ZINC000020219411 555714034 /nfs/dbraw/zinc/71/40/34/555714034.db2.gz VZIGYKUOKHCEKO-HSZRJFAPSA-N 0 3 494.544 3.989 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3OC)oc21 ZINC000020219423 555714473 /nfs/dbraw/zinc/71/44/73/555714473.db2.gz AYHIVDNSVDQNGU-JOCHJYFZSA-N 0 3 464.518 3.980 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000020280611 555751536 /nfs/dbraw/zinc/75/15/36/555751536.db2.gz WORWIAMMZVCYMO-HSZRJFAPSA-N 0 3 452.551 3.932 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000020280608 555751611 /nfs/dbraw/zinc/75/16/11/555751611.db2.gz WORWIAMMZVCYMO-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN CCCN1CCN(CCCNC(=S)Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)CC1 ZINC000022939348 555992688 /nfs/dbraw/zinc/99/26/88/555992688.db2.gz ITGWHCJBHDFZBN-UHFFFAOYSA-N 0 3 497.757 3.801 50 30 JHEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)ccc1OCC(C)C ZINC000017137829 556224130 /nfs/dbraw/zinc/22/41/30/556224130.db2.gz IGVGGIMMKPNZGS-QHCPKHFHSA-N 0 3 451.567 3.955 50 30 biogenic JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 ZINC000017180457 556234824 /nfs/dbraw/zinc/23/48/24/556234824.db2.gz UABPUWLBKIGPGL-HSZRJFAPSA-N 0 3 498.576 3.559 50 30 JHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000101313961 569792423 /nfs/dbraw/zinc/79/24/23/569792423.db2.gz DKZLFTNVACMLFN-NPJIAGGLSA-N 0 3 492.572 3.786 50 30 JHEAHN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000102169974 569810556 /nfs/dbraw/zinc/81/05/56/569810556.db2.gz DXIIQHZOXIBCQH-AYWGPLOBSA-N 0 3 452.551 3.800 50 30 JHEAHN COc1ccccc1[C@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCCN(C)C ZINC000102933085 569829009 /nfs/dbraw/zinc/82/90/09/569829009.db2.gz QGCAVVMKNHLNLK-NXLSWJSLSA-N 0 3 474.561 3.563 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cnn1-c1ccccc1 ZINC000102933187 569829079 /nfs/dbraw/zinc/82/90/79/569829079.db2.gz FKDKATATYGNMSZ-JBCNATCCSA-N 0 3 450.564 3.616 50 30 JHEAHN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000137523414 569864986 /nfs/dbraw/zinc/86/49/86/569864986.db2.gz PLRXHJNRIGJJLF-SGIRGMQISA-N 0 3 485.496 3.635 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC ZINC000009042894 124010189 /nfs/dbraw/zinc/01/01/89/124010189.db2.gz KGDQUTSTBZFWJT-NXLSWJSLSA-N 0 3 482.577 3.866 50 30 JHEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c1C ZINC000102488228 130142545 /nfs/dbraw/zinc/14/25/45/130142545.db2.gz QLVSZTYKLSFKAJ-PGVNHDJNSA-N 0 3 487.984 3.835 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(Cl)c1 ZINC000102514686 130168059 /nfs/dbraw/zinc/16/80/59/130168059.db2.gz WJETULOMFDONHT-PGVNHDJNSA-N 0 3 487.984 3.835 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(Cl)c1 ZINC000102514686 130168062 /nfs/dbraw/zinc/16/80/62/130168062.db2.gz WJETULOMFDONHT-PGVNHDJNSA-N 0 3 487.984 3.835 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cc(OC)ccc1OC ZINC000102521058 130173655 /nfs/dbraw/zinc/17/36/55/130173655.db2.gz ISUDMAWJWJKJNN-NHFXJNLRSA-N 0 3 473.595 3.541 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000102864505 130336497 /nfs/dbraw/zinc/33/64/97/130336497.db2.gz LHZKHJVORKZAIN-VAGBDARLSA-N 0 3 492.572 3.560 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102924817 130395022 /nfs/dbraw/zinc/39/50/22/130395022.db2.gz IAFCHSSIPRONSE-MOBKVPTQSA-N 0 3 467.522 3.757 50 30 JHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020219335 519048690 /nfs/dbraw/zinc/04/86/90/519048690.db2.gz CASDWZGKYWSXPE-DEOSSOPVSA-N 0 3 478.545 3.553 50 30 JHEAHN CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc(N(C)C)cc3)CC2)C1=O ZINC000012158201 519342471 /nfs/dbraw/zinc/34/24/71/519342471.db2.gz YZRCGWMVYIGPSS-GDLZYMKVSA-N 0 3 472.633 3.911 50 30 JHEAHN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCCN(C)C ZINC000020442962 519865375 /nfs/dbraw/zinc/86/53/75/519865375.db2.gz MNZOMOOHWZVLOP-NDEPHWFRSA-N 0 3 487.556 3.874 50 30 JHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009313038 520420159 /nfs/dbraw/zinc/42/01/59/520420159.db2.gz BUXAXHAXZXLFQV-SBXHHDGASA-N 0 3 480.561 3.620 50 30 JHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020358586 520468203 /nfs/dbraw/zinc/46/82/03/520468203.db2.gz GWJVRDKDERWPAD-BXKMTCNYSA-N 0 3 464.562 3.939 50 30 JHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020358583 520469065 /nfs/dbraw/zinc/46/90/65/520469065.db2.gz GWJVRDKDERWPAD-XDHUDOTRSA-N 0 3 464.562 3.939 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009186528 520652460 /nfs/dbraw/zinc/65/24/60/520652460.db2.gz XKJVYARUCVBDSW-MOBKVPTQSA-N 0 3 467.522 3.675 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000016806218 520658322 /nfs/dbraw/zinc/65/83/22/520658322.db2.gz WZRKAUJHNGBNBF-JOCHJYFZSA-N 0 3 483.521 3.532 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009302012 521234821 /nfs/dbraw/zinc/23/48/21/521234821.db2.gz ZVJJRNZFSZWCOX-NPJIAGGLSA-N 0 3 488.588 3.953 50 30 JHEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1 ZINC000020394785 521754557 /nfs/dbraw/zinc/75/45/57/521754557.db2.gz XIFPLIVFPHGUPI-XMMPIXPASA-N 0 3 457.530 3.801 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000009328442 522917669 /nfs/dbraw/zinc/91/76/69/522917669.db2.gz YIJMFHIESLPXQY-HSZRJFAPSA-N 0 3 468.550 3.718 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009339990 525214793 /nfs/dbraw/zinc/21/47/93/525214793.db2.gz FNQCIXBANKBJDX-ZHHPLPSFSA-N 0 3 464.518 3.823 50 30 JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Cl)c1 ZINC000009070481 527092635 /nfs/dbraw/zinc/09/26/35/527092635.db2.gz UOWYMKGPUQPHLM-FQEVSTJZSA-N 0 3 452.942 3.744 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc([N+](=O)[O-])cc3)oc21 ZINC000008836217 554736195 /nfs/dbraw/zinc/73/61/95/554736195.db2.gz NOQPVKPDXAOAQA-JBCNATCCSA-N 0 3 479.489 3.723 50 30 JHEAHN CC1(C)Cc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2C(C)(C)N1 ZINC000008881733 554776709 /nfs/dbraw/zinc/77/67/09/554776709.db2.gz MZLNLKDTLKNGQJ-UHFFFAOYSA-N 0 3 472.636 3.816 50 30 JHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1F ZINC000008893268 554781919 /nfs/dbraw/zinc/78/19/19/554781919.db2.gz QJLGLHXGWRIWDL-NRFANRHFSA-N 0 3 450.514 3.620 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013596976 555529496 /nfs/dbraw/zinc/52/94/96/555529496.db2.gz DBNVNLWCVIYTOP-JOCHJYFZSA-N 0 3 467.522 3.832 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OC)c1 ZINC000019938459 555556560 /nfs/dbraw/zinc/55/65/60/555556560.db2.gz YGKWUCJOBXGWJE-BXKMTCNYSA-N 0 3 464.562 3.939 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OC)c1 ZINC000019938460 555556589 /nfs/dbraw/zinc/55/65/89/555556589.db2.gz YGKWUCJOBXGWJE-OSPHWJPCSA-N 0 3 464.562 3.939 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1OC ZINC000020065998 555625600 /nfs/dbraw/zinc/62/56/00/555625600.db2.gz UPEBIVAJCLZHKW-DEOSSOPVSA-N 0 3 482.577 3.941 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000020149888 555665735 /nfs/dbraw/zinc/66/57/35/555665735.db2.gz YEFZZOIDRPNYLT-HSZRJFAPSA-N 0 3 494.544 3.989 50 30 JHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc([N+](=O)[O-])cc3)oc21 ZINC000020219414 555714153 /nfs/dbraw/zinc/71/41/53/555714153.db2.gz LJJLYZLKYHPYDW-OAQYLSRUSA-N 0 3 479.489 3.880 50 30 JHEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC)cc2)c1C ZINC000020219529 555714780 /nfs/dbraw/zinc/71/47/80/555714780.db2.gz MMWREMGBCALFMF-HSZRJFAPSA-N 0 3 497.592 3.737 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000020229462 555719703 /nfs/dbraw/zinc/71/97/03/555719703.db2.gz OFSWTQHLKNDWEW-QHCPKHFHSA-N 0 3 468.550 3.633 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020232145 555722148 /nfs/dbraw/zinc/72/21/48/555722148.db2.gz GLOXOJVKBWHOFY-QHCPKHFHSA-N 0 3 468.550 3.633 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1 ZINC000020267121 555748372 /nfs/dbraw/zinc/74/83/72/555748372.db2.gz YBDPAKZWCPSYPP-HJPURHCSSA-N 0 3 450.535 3.636 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000012575359 556075384 /nfs/dbraw/zinc/07/53/84/556075384.db2.gz QVQHXRLVCLYNKE-QHCPKHFHSA-N 0 3 482.577 3.941 50 30 JHEAHN COCCCn1c(SCC(=O)C(C#N)c2nc(C)cs2)nnc1-c1ccc(OC)c(OC)c1 ZINC000019314511 556340117 /nfs/dbraw/zinc/34/01/17/556340117.db2.gz FWXXUXTXXRNRKZ-MRXNPFEDSA-N 0 3 487.607 3.732 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1OC ZINC000013127751 556344493 /nfs/dbraw/zinc/34/44/93/556344493.db2.gz YIHLXYFMSNBTJE-OAQYLSRUSA-N 0 3 458.942 3.887 50 30 JHEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)s1 ZINC000101072265 569781388 /nfs/dbraw/zinc/78/13/88/569781388.db2.gz KGNYPWLKHKRILM-HVESIFNPSA-N 0 3 478.412 3.896 50 30 JHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101928241 569807959 /nfs/dbraw/zinc/80/79/59/569807959.db2.gz BDFLVLJUMAWRSU-MOBKVPTQSA-N 0 3 467.522 3.755 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1Cl ZINC000102856639 569824555 /nfs/dbraw/zinc/82/45/55/569824555.db2.gz JLYXOFGJCAQXLF-JBCNATCCSA-N 0 3 458.942 3.731 50 30 JHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)cnn1-c1ccccc1 ZINC000102874414 569826254 /nfs/dbraw/zinc/82/62/54/569826254.db2.gz KCGVCUMDCCDLKP-AYWGPLOBSA-N 0 3 462.525 3.693 50 30 JHEAHN O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]46 ZINC000229860348 570041621 /nfs/dbraw/zinc/04/16/21/570041621.db2.gz LNZBLWBXBJLXEL-INYHIEHMSA-N 0 3 482.540 3.751 50 30 biogenic JHEAHN C=CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)CC1CC1 ZINC000230111650 570045014 /nfs/dbraw/zinc/04/50/14/570045014.db2.gz VECJETCDGFPVQP-RCZVLFRGSA-N 0 3 484.662 3.837 50 30 JHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c(C)c1 ZINC000102499921 130153866 /nfs/dbraw/zinc/15/38/66/130153866.db2.gz HUUVFLHWLJOEBC-ZHHPLPSFSA-N 0 3 451.567 3.942 50 30 JHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000102625066 130226615 /nfs/dbraw/zinc/22/66/15/130226615.db2.gz ROWHJGLKSLBQEZ-AYWGPLOBSA-N 0 3 470.541 3.995 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102705452 130251190 /nfs/dbraw/zinc/25/11/90/130251190.db2.gz IUGFFMBDQJVEDG-ZHHPLPSFSA-N 0 3 482.577 3.784 50 30 JHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102876658 130349422 /nfs/dbraw/zinc/34/94/22/130349422.db2.gz AILSBEAJDSDZAU-AYWGPLOBSA-N 0 3 482.577 3.866 50 30 JHEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102891834 130373381 /nfs/dbraw/zinc/37/33/81/130373381.db2.gz MWGVPGJFCQLZGJ-NXLSWJSLSA-N 0 3 482.577 3.866 50 30 JHEAHN CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O ZINC000012244669 519341940 /nfs/dbraw/zinc/34/19/40/519341940.db2.gz LYCMYDQQPNBPAE-GDLZYMKVSA-N 0 3 471.601 3.780 50 30 JHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000009073814 520419018 /nfs/dbraw/zinc/41/90/18/520419018.db2.gz STEPKAKXBZDBLX-ZHHPLPSFSA-N 0 3 452.551 3.776 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000009073819 520431103 /nfs/dbraw/zinc/43/11/03/520431103.db2.gz STEPKAKXBZDBLX-AYWGPLOBSA-N 0 3 452.551 3.776 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1OC ZINC000009045107 520650198 /nfs/dbraw/zinc/65/01/98/520650198.db2.gz SJZFSSBPFDYUAD-JBCNATCCSA-N 0 3 456.514 3.606 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)cc1 ZINC000009242352 520652504 /nfs/dbraw/zinc/65/25/04/520652504.db2.gz OLWHDLHBKMAZCY-ZHHPLPSFSA-N 0 3 452.551 3.943 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)cc1 ZINC000009242352 520652510 /nfs/dbraw/zinc/65/25/10/520652510.db2.gz OLWHDLHBKMAZCY-ZHHPLPSFSA-N 0 3 452.551 3.943 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1OC ZINC000019938483 520658858 /nfs/dbraw/zinc/65/88/58/520658858.db2.gz RRRWFJPPLSMIKH-CRICUBBOSA-N 0 3 494.588 3.947 50 30 JHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000009042477 520875440 /nfs/dbraw/zinc/87/54/40/520875440.db2.gz OVPNSBZURRHBNS-QHCPKHFHSA-N 0 3 468.550 3.633 50 30 JHEAHN CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000016753590 520897332 /nfs/dbraw/zinc/89/73/32/520897332.db2.gz ILRBCSHJWVWGAK-DEOSSOPVSA-N 0 3 480.561 3.777 50 30 JHEAHN CCOc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)O[C@H](C)COC)CC1 ZINC000009356770 521517893 /nfs/dbraw/zinc/51/78/93/521517893.db2.gz LBQDLGUGMPHNMD-UXHICEINSA-N 0 3 489.576 3.540 50 30 JHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000009360235 522917445 /nfs/dbraw/zinc/91/74/45/522917445.db2.gz TYKDIBIWDUZWTN-XMMPIXPASA-N 0 3 482.577 3.966 50 30 JHEAHN COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000009122094 524106398 /nfs/dbraw/zinc/10/63/98/524106398.db2.gz NQVRVGZCMACTOL-HOGKFDNTSA-N 0 3 464.518 3.823 50 30 JHEAHN COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1CCN(C)C ZINC000009373975 524802718 /nfs/dbraw/zinc/80/27/18/524802718.db2.gz ICKNRVTULLHQFT-QHCPKHFHSA-N 0 3 452.551 3.870 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc(Br)c1 ZINC000008818316 554702226 /nfs/dbraw/zinc/70/22/26/554702226.db2.gz MVIRPLGOHIWZDI-LFVOPCPISA-N 0 3 458.356 3.608 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000008893298 554781909 /nfs/dbraw/zinc/78/19/09/554781909.db2.gz SEBYFHKBEAHQEN-YDJIHCHBSA-N 0 3 473.595 3.541 50 30 JHEAHN O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 ZINC000008918023 554813757 /nfs/dbraw/zinc/81/37/57/554813757.db2.gz LNZBLWBXBJLXEL-YIVIQDEBSA-N 0 3 482.540 3.751 50 30 biogenic JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1Cl ZINC000008920165 554816876 /nfs/dbraw/zinc/81/68/76/554816876.db2.gz NMUIOTJMVSQNLZ-MRJHHRETSA-N 0 3 488.968 3.739 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000013553141 555493240 /nfs/dbraw/zinc/49/32/40/555493240.db2.gz JHXIAGAKJVECLI-QFIPXVFZSA-N 0 3 486.540 3.772 50 30 JHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019928748 555544399 /nfs/dbraw/zinc/54/43/99/555544399.db2.gz BEFFUFMPMXJXNT-DEOSSOPVSA-N 0 3 480.561 3.717 50 30 JHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000019928897 555545205 /nfs/dbraw/zinc/54/52/05/555545205.db2.gz AJVYXXQUNINZRQ-DEOSSOPVSA-N 0 3 482.577 3.941 50 30 JHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000019938499 555556504 /nfs/dbraw/zinc/55/65/04/555556504.db2.gz NNHVTZQDNHLSSE-VOIUYBSRSA-N 0 3 480.561 3.557 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1OC ZINC000020065182 555625307 /nfs/dbraw/zinc/62/53/07/555625307.db2.gz FRDTVLCPPIBYMI-HSZRJFAPSA-N 0 3 452.551 3.932 50 30 JHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1Cl ZINC000020192042 555692929 /nfs/dbraw/zinc/69/29/29/555692929.db2.gz KKMDENDGCDYOIN-NRFANRHFSA-N 0 3 488.968 3.896 50 30 JHEAHN CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020219516 555714831 /nfs/dbraw/zinc/71/48/31/555714831.db2.gz GPXOZRMSBVIKEL-HSZRJFAPSA-N 0 3 476.577 3.880 50 30 JHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C)cc1 ZINC000020219722 555715426 /nfs/dbraw/zinc/71/54/26/555715426.db2.gz WZQRRLXZCUBREC-JOCHJYFZSA-N 0 3 467.566 3.647 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C)cc1 ZINC000020219722 555715430 /nfs/dbraw/zinc/71/54/30/555715430.db2.gz WZQRRLXZCUBREC-JOCHJYFZSA-N 0 3 467.566 3.647 50 30 JHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020230865 555721081 /nfs/dbraw/zinc/72/10/81/555721081.db2.gz FONYHMJQTDYRHC-QHCPKHFHSA-N 0 3 452.551 3.932 50 30 JHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020231597 555721673 /nfs/dbraw/zinc/72/16/73/555721673.db2.gz BAPFLDZDDKGATI-QHCPKHFHSA-N 0 3 450.535 3.790 50 30 JHEAHN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000024147416 556123814 /nfs/dbraw/zinc/12/38/14/556123814.db2.gz AHOUHGZWXFSLHP-MUUNZHRXSA-N 0 3 491.588 3.526 50 30 JHEAHN CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000024147702 556124077 /nfs/dbraw/zinc/12/40/77/556124077.db2.gz FUUDNTXLNRYOMF-NDEPHWFRSA-N 0 3 491.588 3.526 50 30 JHEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000013127363 556343566 /nfs/dbraw/zinc/34/35/66/556343566.db2.gz RONVDSPJPCMQOL-QHCPKHFHSA-N 0 3 468.550 3.720 50 30 JHEAHN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)C1c1ccccc1[N+](=O)[O-] ZINC000066091541 569677014 /nfs/dbraw/zinc/67/70/14/569677014.db2.gz OOFPKFKCIPQCLL-NRFANRHFSA-N 0 3 454.479 3.998 50 30 JHEAHN C=CCNC(=O)NC1CCN(c2ccccc2C(=O)N2CCN(C3CCCCCC3)CC2)CC1 ZINC000037525636 569793576 /nfs/dbraw/zinc/79/35/76/569793576.db2.gz ZDNJKCCQOYCGQZ-UHFFFAOYSA-N 0 3 467.658 3.621 50 30 JHEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000102866646 569825845 /nfs/dbraw/zinc/82/58/45/569825845.db2.gz KRZKVUCURGUSTC-OBVHCKHUSA-N 0 3 452.942 3.670 50 30 JHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1F ZINC000102873986 569826279 /nfs/dbraw/zinc/82/62/79/569826279.db2.gz WSLFXTRVFDCZBU-KZVIGXRYSA-N 0 3 452.526 3.913 50 30 JHEAHN C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)CC1CC1 ZINC000245328308 570065788 /nfs/dbraw/zinc/06/57/88/570065788.db2.gz MWUGBNQHDVXGIV-XUZZJYLKSA-N 0 3 488.625 3.668 50 30 JHEAHN