smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)c(OC)c1 ZINC000006193529 194419917 /nfs/dbraw/zinc/41/99/17/194419917.db2.gz NLCOVAATYOKHMQ-AYWGPLOBSA-N 0 3 468.550 3.481 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)c(OC)c1 ZINC000006193529 194419920 /nfs/dbraw/zinc/41/99/20/194419920.db2.gz NLCOVAATYOKHMQ-AYWGPLOBSA-N 0 3 468.550 3.481 50 30 JGEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1F ZINC000102483837 130137573 /nfs/dbraw/zinc/13/75/73/130137573.db2.gz HZGWRMMLUDQLHC-PGVNHDJNSA-N 0 3 450.514 3.464 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102505762 130160139 /nfs/dbraw/zinc/16/01/39/130160139.db2.gz VFBPIVHPFKAGDS-AYWGPLOBSA-N 0 3 468.550 3.476 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1OC ZINC000102514525 130168072 /nfs/dbraw/zinc/16/80/72/130168072.db2.gz QRQPAJWLGAAHCP-IAMBOQNYSA-N 0 3 483.565 3.190 50 30 JGEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000102527059 130179591 /nfs/dbraw/zinc/17/95/91/130179591.db2.gz IBCSRTXPCANNKW-ZHHPLPSFSA-N 0 3 468.550 3.476 50 30 JGEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c1C ZINC000102535278 130189839 /nfs/dbraw/zinc/18/98/39/130189839.db2.gz SOBYNRHYNIDFTR-HFEWCJDKSA-N 0 3 483.565 3.190 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000102573199 130214824 /nfs/dbraw/zinc/21/48/24/130214824.db2.gz XGPAXIKUTOVSMX-HOGKFDNTSA-N 0 3 466.538 3.424 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1 ZINC000102651952 130232115 /nfs/dbraw/zinc/23/21/15/130232115.db2.gz WTJJLKFOUXXJCM-ZHHPLPSFSA-N 0 3 466.534 3.230 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102710749 130257248 /nfs/dbraw/zinc/25/72/48/130257248.db2.gz PUIBNNXBEPEJQQ-ZHHPLPSFSA-N 0 3 498.576 3.485 50 30 JGEAHN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102735177 130279796 /nfs/dbraw/zinc/27/97/96/130279796.db2.gz XSPWNSRWSILMQJ-GOBYDPEUSA-N 0 3 463.578 3.449 50 30 JGEAHN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102735173 130279833 /nfs/dbraw/zinc/27/98/33/130279833.db2.gz XSPWNSRWSILMQJ-VAGBDARLSA-N 0 3 463.578 3.449 50 30 JGEAHN COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)C(=O)C(=O)N2CCCN(C)C)cc1 ZINC000102883155 130363181 /nfs/dbraw/zinc/36/31/81/130363181.db2.gz YVUISTOILCUTRK-IAMBOQNYSA-N 0 3 490.560 3.111 50 30 JGEAHN COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102883155 130363185 /nfs/dbraw/zinc/36/31/85/130363185.db2.gz YVUISTOILCUTRK-IAMBOQNYSA-N 0 3 490.560 3.111 50 30 JGEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102883771 130364473 /nfs/dbraw/zinc/36/44/73/130364473.db2.gz UXTLKAUJNBNMJF-ZHHPLPSFSA-N 0 3 498.576 3.485 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F ZINC000102884087 130365126 /nfs/dbraw/zinc/36/51/26/130365126.db2.gz SUCYRXJHRHYVNT-MOBKVPTQSA-N 0 3 454.498 3.360 50 30 JGEAHN Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(F)c1 ZINC000102927413 130399412 /nfs/dbraw/zinc/39/94/12/130399412.db2.gz KQABZEQNPGSTAQ-OBVHCKHUSA-N 0 3 450.514 3.464 50 30 JGEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(F)c1 ZINC000102927413 130399416 /nfs/dbraw/zinc/39/94/16/130399416.db2.gz KQABZEQNPGSTAQ-OBVHCKHUSA-N 0 3 450.514 3.464 50 30 JGEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1c(OC)ccc3ccccc31)C2 ZINC000014746264 519288397 /nfs/dbraw/zinc/28/83/97/519288397.db2.gz XZRMGCDERKRKDI-HXUWFJFHSA-N 0 3 460.578 3.350 50 30 JGEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccccc1OC(F)(F)F)C2 ZINC000014732842 519289003 /nfs/dbraw/zinc/28/90/03/519289003.db2.gz QEUGLZOXCKSASI-QGZVFWFLSA-N 0 3 464.488 3.087 50 30 JGEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1c(OC)ccc3ccccc31)C2 ZINC000014746265 519289662 /nfs/dbraw/zinc/28/96/62/519289662.db2.gz XZRMGCDERKRKDI-FQEVSTJZSA-N 0 3 460.578 3.350 50 30 JGEAHN CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc(OCCO)cc3)CC2)C1=O ZINC000012037589 519339314 /nfs/dbraw/zinc/33/93/14/519339314.db2.gz LKRVRGRORGLTQZ-LJAQVGFWSA-N 0 3 489.616 3.216 50 30 JGEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000009357775 520419307 /nfs/dbraw/zinc/41/93/07/520419307.db2.gz BSWXHDYTEYTDQV-ZHHPLPSFSA-N 0 3 466.534 3.230 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009339574 520647694 /nfs/dbraw/zinc/64/76/94/520647694.db2.gz LGAZQCYXWNFXMT-OBVHCKHUSA-N 0 3 498.536 3.090 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000009065185 520652439 /nfs/dbraw/zinc/65/24/39/520652439.db2.gz MHGSGMHKLKTTLD-AYWGPLOBSA-N 0 3 468.550 3.476 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000009360941 520653964 /nfs/dbraw/zinc/65/39/64/520653964.db2.gz JOCLVDHCWALXCQ-AYWGPLOBSA-N 0 3 494.544 3.008 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1OC ZINC000012468549 520657693 /nfs/dbraw/zinc/65/76/93/520657693.db2.gz XCKQPDSVMYISPO-QFIPXVFZSA-N 0 3 483.565 3.347 50 30 JGEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c1C ZINC000009271272 521360406 /nfs/dbraw/zinc/36/04/06/521360406.db2.gz JNRYOZFKFYOUKA-OAQYLSRUSA-N 0 3 453.539 3.338 50 30 JGEAHN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009460786 521422034 /nfs/dbraw/zinc/42/20/34/521422034.db2.gz YQOCBPRHWZDOCI-AYWGPLOBSA-N 0 3 466.534 3.230 50 30 JGEAHN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009312127 522164401 /nfs/dbraw/zinc/16/44/01/522164401.db2.gz BUEGZLXPAHQKFY-WAIKUNEKSA-N 0 3 478.545 3.327 50 30 JGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000009046367 523374415 /nfs/dbraw/zinc/37/44/15/523374415.db2.gz BAGGMFPMCAJGIJ-MRJHHRETSA-N 0 3 474.941 3.349 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1C ZINC000009270764 523552171 /nfs/dbraw/zinc/55/21/71/523552171.db2.gz FHMVEUBTZROZNV-JOCHJYFZSA-N 0 3 454.523 3.248 50 30 biogenic JGEAHN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c1C ZINC000009271309 524021112 /nfs/dbraw/zinc/02/11/12/524021112.db2.gz RCYIGAMTVKHWLA-HXUWFJFHSA-N 0 3 457.502 3.087 50 30 JGEAHN CCc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000016742209 524052513 /nfs/dbraw/zinc/05/25/13/524052513.db2.gz LUNVBVLFEQIDPT-QHCPKHFHSA-N 0 3 499.633 3.029 50 30 JGEAHN COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009043073 524169692 /nfs/dbraw/zinc/16/96/92/524169692.db2.gz VMQYILFEJFRERR-MOBKVPTQSA-N 0 3 454.523 3.086 50 30 JGEAHN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)cc2)c(=O)c1C#N ZINC000033048813 524511643 /nfs/dbraw/zinc/51/16/43/524511643.db2.gz VTWXBMXIUITFNL-UHFFFAOYSA-N 0 3 475.593 3.066 50 30 JGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1 ZINC000009044874 525756970 /nfs/dbraw/zinc/75/69/70/525756970.db2.gz YTUYGNCVYYGGPX-JBCNATCCSA-N 0 3 454.523 3.086 50 30 JGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1 ZINC000020150047 525781489 /nfs/dbraw/zinc/78/14/89/525781489.db2.gz NZHRHYFNTLPTOL-JOCHJYFZSA-N 0 3 454.523 3.242 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102527487 536561398 /nfs/dbraw/zinc/56/13/98/536561398.db2.gz ZTFJJHYTCQNLQR-JBCNATCCSA-N 0 3 453.495 3.285 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102527481 536564435 /nfs/dbraw/zinc/56/44/35/536564435.db2.gz ZTFJJHYTCQNLQR-MRJHHRETSA-N 0 3 453.495 3.285 50 30 JGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000102728554 536566487 /nfs/dbraw/zinc/56/64/87/536566487.db2.gz JYJNXQGSDDPBCP-HOGKFDNTSA-N 0 3 484.549 3.013 50 30 JGEAHN COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000102698048 536884801 /nfs/dbraw/zinc/88/48/01/536884801.db2.gz GKADESAEBYDJHZ-MOBKVPTQSA-N 0 3 468.550 3.394 50 30 JGEAHN COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000102714616 536884843 /nfs/dbraw/zinc/88/48/43/536884843.db2.gz WLMKTVXANSWENJ-MRJHHRETSA-N 0 3 472.513 3.225 50 30 JGEAHN COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000008817175 554699864 /nfs/dbraw/zinc/69/98/64/554699864.db2.gz ZMKXOVLIVIZORF-LJQANCHMSA-N 0 3 459.568 3.307 50 30 JGEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000008817545 554700408 /nfs/dbraw/zinc/70/04/08/554700408.db2.gz OVNXQJINXJJFTA-AYWGPLOBSA-N 0 3 468.550 3.476 50 30 JGEAHN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008913953 554807093 /nfs/dbraw/zinc/80/70/93/554807093.db2.gz YPEONUBMSLVFMS-JOCHJYFZSA-N 0 3 452.507 3.342 50 30 JGEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c1C ZINC000009007556 554860626 /nfs/dbraw/zinc/86/06/26/554860626.db2.gz SUCJNTGRCJTYRS-NRFANRHFSA-N 0 3 471.529 3.477 50 30 JGEAHN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000019861543 555520123 /nfs/dbraw/zinc/52/01/23/555520123.db2.gz SCXLWWHZPCJBSH-MHZLTWQESA-N 0 3 459.546 3.212 50 30 JGEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000019955948 555570888 /nfs/dbraw/zinc/57/08/88/555570888.db2.gz ILOCARWTRSNGOR-JOCHJYFZSA-N 0 3 484.549 3.251 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020100929 555633854 /nfs/dbraw/zinc/63/38/54/555633854.db2.gz YIKAYMXQBQLPHA-FQEVSTJZSA-N 0 3 468.466 3.423 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000020191108 555692143 /nfs/dbraw/zinc/69/21/43/555692143.db2.gz YHFAGRLEDWOHTD-HSZRJFAPSA-N 0 3 484.549 3.251 50 30 JGEAHN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000020191029 555692176 /nfs/dbraw/zinc/69/21/76/555692176.db2.gz CVIXPQKHJPZSIR-OAQYLSRUSA-N 0 3 469.469 3.035 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000020218954 555713165 /nfs/dbraw/zinc/71/31/65/555713165.db2.gz KCSGLKNJPSHZCH-GNNUASRNSA-N 0 3 452.507 3.386 50 30 JGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020219228 555713480 /nfs/dbraw/zinc/71/34/80/555713480.db2.gz DYQDOELTPLVXCE-QFIPXVFZSA-N 0 3 477.521 3.471 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020219228 555713481 /nfs/dbraw/zinc/71/34/81/555713481.db2.gz DYQDOELTPLVXCE-QFIPXVFZSA-N 0 3 477.521 3.471 50 30 JGEAHN 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Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009045195 527175901 /nfs/dbraw/zinc/17/59/01/527175901.db2.gz CLLUWXKGLOEXPU-NRFANRHFSA-N 0 3 463.494 3.081 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1 ZINC000102529526 536561596 /nfs/dbraw/zinc/56/15/96/536561596.db2.gz YZACNDCSSCGYCI-HOGKFDNTSA-N 0 3 454.523 3.091 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000102926745 536563319 /nfs/dbraw/zinc/56/33/19/536563319.db2.gz CENMRLDGGNKQQM-MRJHHRETSA-N 0 3 453.495 3.285 50 30 JGEAHN CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000008744076 554647122 /nfs/dbraw/zinc/64/71/22/554647122.db2.gz CNUKQGVHBBQRDA-HOGKFDNTSA-N 0 3 454.523 3.086 50 30 JGEAHN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000008744100 554647242 /nfs/dbraw/zinc/64/72/42/554647242.db2.gz VZDPTKWDMRLUSL-MRJHHRETSA-N 0 3 454.523 3.086 50 30 JGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008837631 554738617 /nfs/dbraw/zinc/73/86/17/554738617.db2.gz UTROAOJQMAMUFQ-HFEWCJDKSA-N 0 3 477.521 3.314 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008837631 554738620 /nfs/dbraw/zinc/73/86/20/554738620.db2.gz UTROAOJQMAMUFQ-HFEWCJDKSA-N 0 3 477.521 3.314 50 30 JGEAHN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC ZINC000008996396 554857002 /nfs/dbraw/zinc/85/70/02/554857002.db2.gz MIGOLONJMVLOHH-YDJIHCHBSA-N 0 3 474.941 3.349 50 30 JGEAHN CCCCn1c(SCC(=O)C(C#N)c2nc(C)cs2)nc2cc(S(N)(=O)=O)ccc21 ZINC000009634036 555338505 /nfs/dbraw/zinc/33/85/05/555338505.db2.gz OWLBAVXRFTZAAF-AWEZNQCLSA-N 0 3 463.610 3.217 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c(OC)c1 ZINC000013734219 555605507 /nfs/dbraw/zinc/60/55/07/555605507.db2.gz JAUJBQLSSJOLAJ-QFIPXVFZSA-N 0 3 454.523 3.242 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020100932 555633788 /nfs/dbraw/zinc/63/37/88/555633788.db2.gz YIKAYMXQBQLPHA-HXUWFJFHSA-N 0 3 468.466 3.423 50 30 JGEAHN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020150096 555666371 /nfs/dbraw/zinc/66/63/71/555666371.db2.gz SQRZZJZTYRWDDA-OAQYLSRUSA-N 0 3 452.507 3.012 50 30 JGEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccncc2)c1C ZINC000020193278 555694593 /nfs/dbraw/zinc/69/45/93/555694593.db2.gz KULMDBCRKWTAGI-OAQYLSRUSA-N 0 3 468.554 3.123 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020219554 555714833 /nfs/dbraw/zinc/71/48/33/555714833.db2.gz BVACJDMXTCZMLF-NRFANRHFSA-N 0 3 469.538 3.028 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020219710 555715584 /nfs/dbraw/zinc/71/55/84/555715584.db2.gz JBIOJJBUQLNBSJ-OAQYLSRUSA-N 0 3 498.536 3.246 50 30 JGEAHN 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CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1 ZINC000013127542 556343842 /nfs/dbraw/zinc/34/38/42/556343842.db2.gz SEYKVCIOOWVCLD-NRFANRHFSA-N 0 3 453.539 3.338 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1 ZINC000013127542 556343845 /nfs/dbraw/zinc/34/38/45/556343845.db2.gz SEYKVCIOOWVCLD-NRFANRHFSA-N 0 3 453.539 3.338 50 30 JGEAHN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCCN2CCCCC2)c1 ZINC000064838352 569637119 /nfs/dbraw/zinc/63/71/19/569637119.db2.gz TVCHZOWLHVYMND-UHFFFAOYSA-N 0 3 461.591 3.229 50 30 JGEAHN C=CCn1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035446583 569695982 /nfs/dbraw/zinc/69/59/82/569695982.db2.gz HLSLAEFWJBKLIY-UHFFFAOYSA-N 0 3 480.634 3.472 50 30 JGEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c1C ZINC000102931396 569828364 /nfs/dbraw/zinc/82/83/64/569828364.db2.gz FAQNBAZPOJPMQT-OBVHCKHUSA-N 0 3 471.529 3.321 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(O)c1 ZINC000102932434 569828740 /nfs/dbraw/zinc/82/87/40/569828740.db2.gz RGHJXEPUFOXCIQ-FIMCBBJJSA-N 0 3 450.535 3.479 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1 ZINC000102932437 569828773 /nfs/dbraw/zinc/82/87/73/569828773.db2.gz RGHJXEPUFOXCIQ-XTNNDJGYSA-N 0 3 450.535 3.479 50 30 JGEAHN C#CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)CC1CC1 ZINC000245326649 570064928 /nfs/dbraw/zinc/06/49/28/570064928.db2.gz GRFHHHOFHXVAMO-XUZZJYLKSA-N 0 3 486.609 3.115 50 30 JGEAHN C#CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)CC1CC1 ZINC000245327926 570065528 /nfs/dbraw/zinc/06/55/28/570065528.db2.gz LPEOKWCSDYXJPY-XUZZJYLKSA-N 0 3 486.609 3.115 50 30 JGEAHN CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009043583 124011316 /nfs/dbraw/zinc/01/13/16/124011316.db2.gz RHERCGCITLBEIL-HFEWCJDKSA-N 0 3 483.565 3.190 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(F)c1 ZINC000102487257 130141527 /nfs/dbraw/zinc/14/15/27/130141527.db2.gz IIDXKYBGINNVFX-OBVHCKHUSA-N 0 3 471.529 3.321 50 30 JGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(F)c1 ZINC000102487257 130141530 /nfs/dbraw/zinc/14/15/30/130141530.db2.gz IIDXKYBGINNVFX-OBVHCKHUSA-N 0 3 471.529 3.321 50 30 JGEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102533398 130186978 /nfs/dbraw/zinc/18/69/78/130186978.db2.gz XNGYFZKVICOKIS-LFVOPCPISA-N 0 3 459.568 3.151 50 30 JGEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000102533640 130187450 /nfs/dbraw/zinc/18/74/50/130187450.db2.gz RRUAODDKPHGHRF-AYWGPLOBSA-N 0 3 468.550 3.476 50 30 JGEAHN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000102562894 130210754 /nfs/dbraw/zinc/21/07/54/130210754.db2.gz ZMXWEIFBEAYSDJ-AYWGPLOBSA-N 0 3 468.550 3.474 50 30 JGEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Br)c1 ZINC000102695214 130241559 /nfs/dbraw/zinc/24/15/59/130241559.db2.gz DFOFVHLVWYUDBN-YDJIHCHBSA-N 0 3 487.350 3.204 50 30 JGEAHN COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000102698054 130244473 /nfs/dbraw/zinc/24/44/73/130244473.db2.gz GKADESAEBYDJHZ-HOGKFDNTSA-N 0 3 468.550 3.394 50 30 JGEAHN CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000102711687 130258213 /nfs/dbraw/zinc/25/82/13/130258213.db2.gz CNUKQGVHBBQRDA-MOBKVPTQSA-N 0 3 454.523 3.086 50 30 JGEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102718895 130264676 /nfs/dbraw/zinc/26/46/76/130264676.db2.gz VAGWLOMKRGCMPO-AYWGPLOBSA-N 0 3 498.576 3.485 50 30 JGEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1OC ZINC000102727135 130271710 /nfs/dbraw/zinc/27/17/10/130271710.db2.gz HYYLCYJSVLFUAO-LFVOPCPISA-N 0 3 489.366 3.450 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102731321 130275264 /nfs/dbraw/zinc/27/52/64/130275264.db2.gz ZMPASAVHQVXWHP-NHFXJNLRSA-N 0 3 458.511 3.069 50 30 JGEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102749426 130289131 /nfs/dbraw/zinc/28/91/31/130289131.db2.gz QYMDUYYTYPWUKQ-HOGKFDNTSA-N 0 3 454.523 3.086 50 30 JGEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(OC(C)C)c1 ZINC000102750930 130290165 /nfs/dbraw/zinc/29/01/65/130290165.db2.gz XJNSBOWNXURNBK-HOGKFDNTSA-N 0 3 454.571 3.198 50 30 JGEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(OC(C)C)c1 ZINC000102750928 130290427 /nfs/dbraw/zinc/29/04/27/130290427.db2.gz XJNSBOWNXURNBK-MOBKVPTQSA-N 0 3 454.571 3.198 50 30 JGEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000102878316 130352047 /nfs/dbraw/zinc/35/20/47/130352047.db2.gz SLPYZUQOTWFPRK-AYWGPLOBSA-N 0 3 468.550 3.394 50 30 JGEAHN COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000102878280 130352106 /nfs/dbraw/zinc/35/21/06/130352106.db2.gz KQZRORIAIMJNAU-LFVOPCPISA-N 0 3 459.568 3.151 50 30 JGEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102883767 130364456 /nfs/dbraw/zinc/36/44/56/130364456.db2.gz UXTLKAUJNBNMJF-AYWGPLOBSA-N 0 3 498.576 3.485 50 30 JGEAHN COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000102891466 130373331 /nfs/dbraw/zinc/37/33/31/130373331.db2.gz YHOHOXJNAZMSLI-ZHHPLPSFSA-N 0 3 468.550 3.419 50 30 JGEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000009312517 519046119 /nfs/dbraw/zinc/04/61/19/519046119.db2.gz MFXRYHDSTPFYNW-AYWGPLOBSA-N 0 3 464.518 3.006 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(O)cc1 ZINC000016730931 520655881 /nfs/dbraw/zinc/65/58/81/520655881.db2.gz QMVDOISJDRZOMN-QFIPXVFZSA-N 0 3 454.523 3.330 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(O)cc1 ZINC000016730934 520657715 /nfs/dbraw/zinc/65/77/15/520657715.db2.gz QMVDOISJDRZOMN-JOCHJYFZSA-N 0 3 454.523 3.330 50 30 JGEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009334548 521234098 /nfs/dbraw/zinc/23/40/98/521234098.db2.gz UYVWSSDAFAWGSY-SBXHHDGASA-N 0 3 496.560 3.239 50 30 JGEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)c1C ZINC000009178393 521359512 /nfs/dbraw/zinc/35/95/12/521359512.db2.gz ZYENTYVYEBVMOK-JOCHJYFZSA-N 0 3 483.565 3.347 50 30 JGEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c1C ZINC000009174608 521360368 /nfs/dbraw/zinc/36/03/68/521360368.db2.gz GJVVPRCRDUVWAR-OAQYLSRUSA-N 0 3 471.529 3.477 50 30 JGEAHN CCOc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CCCN(C)C ZINC000016741934 521590541 /nfs/dbraw/zinc/59/05/41/521590541.db2.gz ITBZLMPZJKFFQU-QHCPKHFHSA-N 0 3 466.534 3.387 50 30 JGEAHN COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000009357607 522918511 /nfs/dbraw/zinc/91/85/11/522918511.db2.gz NMTAEKLGDCGKJN-JOCHJYFZSA-N 0 3 454.523 3.328 50 30 JGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000009046366 523374727 /nfs/dbraw/zinc/37/47/27/523374727.db2.gz BAGGMFPMCAJGIJ-JBCNATCCSA-N 0 3 474.941 3.349 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1C ZINC000009270761 523553065 /nfs/dbraw/zinc/55/30/65/523553065.db2.gz FHMVEUBTZROZNV-QFIPXVFZSA-N 0 3 454.523 3.248 50 30 biogenic JGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000012467665 523554769 /nfs/dbraw/zinc/55/47/69/523554769.db2.gz JIUFUTDRZCZYSC-QFIPXVFZSA-N 0 3 454.523 3.161 50 30 biogenic JGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2OC)c(C)c1 ZINC000009042805 523557329 /nfs/dbraw/zinc/55/73/29/523557329.db2.gz DYVHHNWCBGWTHT-QFIPXVFZSA-N 0 3 454.523 3.161 50 30 JGEAHN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c1C ZINC000009271308 524021423 /nfs/dbraw/zinc/02/14/23/524021423.db2.gz RCYIGAMTVKHWLA-FQEVSTJZSA-N 0 3 457.502 3.087 50 30 JGEAHN COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000009185070 524112650 /nfs/dbraw/zinc/11/26/50/524112650.db2.gz OHTMGUPELNQSSG-GOSISDBHSA-N 0 3 459.568 3.307 50 30 JGEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009069025 524890410 /nfs/dbraw/zinc/89/04/10/524890410.db2.gz JEAPAEQZDRYMQJ-LJQANCHMSA-N 0 3 459.568 3.307 50 30 JGEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009271641 525213773 /nfs/dbraw/zinc/21/37/73/525213773.db2.gz GGTSVKJMHOWQPU-HOGKFDNTSA-N 0 3 454.523 3.086 50 30 JGEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009045732 527176508 /nfs/dbraw/zinc/17/65/08/527176508.db2.gz FWPUUTOSBLGICZ-OAQYLSRUSA-N 0 3 463.494 3.081 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000102926747 536561952 /nfs/dbraw/zinc/56/19/52/536561952.db2.gz CENMRLDGGNKQQM-JBCNATCCSA-N 0 3 453.495 3.285 50 30 JGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008837865 554739089 /nfs/dbraw/zinc/73/90/89/554739089.db2.gz VQILHUMYSIJNCL-IAMBOQNYSA-N 0 3 477.521 3.314 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008837865 554739090 /nfs/dbraw/zinc/73/90/90/554739090.db2.gz VQILHUMYSIJNCL-IAMBOQNYSA-N 0 3 477.521 3.314 50 30 JGEAHN COc1cccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000008838204 554739633 /nfs/dbraw/zinc/73/96/33/554739633.db2.gz LMSIXBBHWMTJHU-QFIPXVFZSA-N 0 3 478.549 3.190 50 30 JGEAHN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC ZINC000008996397 554856887 /nfs/dbraw/zinc/85/68/87/554856887.db2.gz MIGOLONJMVLOHH-NHFXJNLRSA-N 0 3 474.941 3.349 50 30 JGEAHN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000013550815 555491596 /nfs/dbraw/zinc/49/15/96/555491596.db2.gz KCFJLEXFCSZRMS-OAQYLSRUSA-N 0 3 454.523 3.242 50 30 JGEAHN CN(C)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCCCC3)[C@H]2c2ccccc2)cc1 ZINC000013569109 555507577 /nfs/dbraw/zinc/50/75/77/555507577.db2.gz JSCGIQSDFKGWRP-QHCPKHFHSA-N 0 3 497.617 3.001 50 30 JGEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cccc(Br)c1 ZINC000019880084 555525084 /nfs/dbraw/zinc/52/50/84/555525084.db2.gz ACFQFIVZXSGQFW-LJQANCHMSA-N 0 3 473.323 3.318 50 30 JGEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000019911364 555537814 /nfs/dbraw/zinc/53/78/14/555537814.db2.gz HPWWRKBBEDCROG-HSZRJFAPSA-N 0 3 464.518 3.163 50 30 JGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000020150014 555666063 /nfs/dbraw/zinc/66/60/63/555666063.db2.gz BZOZWYDQRJDCQW-QFIPXVFZSA-N 0 3 454.523 3.242 50 30 JGEAHN COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020150095 555666401 /nfs/dbraw/zinc/66/64/01/555666401.db2.gz SQRZZJZTYRWDDA-NRFANRHFSA-N 0 3 452.507 3.012 50 30 JGEAHN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020171200 555680763 /nfs/dbraw/zinc/68/07/63/555680763.db2.gz YQKKGGACCCTHDV-QFIPXVFZSA-N 0 3 454.523 3.242 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1ccncc1 ZINC000020192986 555693895 /nfs/dbraw/zinc/69/38/95/555693895.db2.gz PZSVPPMIRGGJRT-QHCPKHFHSA-N 0 3 459.550 3.496 50 30 JGEAHN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000020193054 555693934 /nfs/dbraw/zinc/69/39/34/555693934.db2.gz FZQFFFWBBNAQHM-JOCHJYFZSA-N 0 3 482.533 3.005 50 30 JGEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccn2)c1C ZINC000020193272 555694573 /nfs/dbraw/zinc/69/45/73/555694573.db2.gz STFKRVIOYJWOPC-OAQYLSRUSA-N 0 3 468.554 3.123 50 30 JGEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020219338 555713724 /nfs/dbraw/zinc/71/37/24/555713724.db2.gz UAEITSMCKNXLER-XMMPIXPASA-N 0 3 496.560 3.395 50 30 JGEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020229106 555719861 /nfs/dbraw/zinc/71/98/61/555719861.db2.gz MTNCHMVOXIZPAQ-HSZRJFAPSA-N 0 3 466.534 3.387 50 30 JGEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020234288 555725907 /nfs/dbraw/zinc/72/59/07/555725907.db2.gz BXYSJOUTSKZXFD-QFIPXVFZSA-N 0 3 454.523 3.242 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000020332282 555777176 /nfs/dbraw/zinc/77/71/76/555777176.db2.gz WOQDJOGNQKGEIN-QHCPKHFHSA-N 0 3 494.544 3.165 50 30 JGEAHN CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCCN(C)C ZINC000020352252 555780202 /nfs/dbraw/zinc/78/02/02/555780202.db2.gz XOWMPOFWFILYHM-YMGMXPECSA-N 0 3 489.572 3.061 50 30 JGEAHN 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CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C ZINC000102862509 130334461 /nfs/dbraw/zinc/33/44/61/130334461.db2.gz ZSTCNVABCIBVSD-PGVNHDJNSA-N 0 3 498.536 3.090 50 30 JGEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1C ZINC000102924798 130394299 /nfs/dbraw/zinc/39/42/99/130394299.db2.gz OFHBJDSPZVUJIR-PGVNHDJNSA-N 0 3 498.536 3.090 50 30 JGEAHN COc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102926032 130397168 /nfs/dbraw/zinc/39/71/68/130397168.db2.gz CUWTVANAYYRDBE-IAMBOQNYSA-N 0 3 462.550 3.333 50 30 JGEAHN C#CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)CC1CC1 ZINC000036309517 518298131 /nfs/dbraw/zinc/29/81/31/518298131.db2.gz NYBCUTXORVEASF-WIOPSUGQSA-N 0 3 482.646 3.284 50 30 JGEAHN C=CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1=O ZINC000012002912 518945848 /nfs/dbraw/zinc/94/58/48/518945848.db2.gz UZWXTHSIRFCMGO-ZBBKGZSWSA-N 0 3 480.653 3.462 50 30 JGEAHN C=CCOc1ccccc1CN1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 ZINC000011913025 519070142 /nfs/dbraw/zinc/07/01/42/519070142.db2.gz XSOPXJDSYGAUBN-LXFBAYGMSA-N 0 3 490.604 3.485 50 30 JGEAHN CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3cccc(OCCO)c3)CC2)C1=O ZINC000012282576 519339893 /nfs/dbraw/zinc/33/98/93/519339893.db2.gz CQCOYLVUMKJSRI-LJAQVGFWSA-N 0 3 489.616 3.216 50 30 JGEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000009240141 520419883 /nfs/dbraw/zinc/41/98/83/520419883.db2.gz ROANBXKGUDRDOW-ZHHPLPSFSA-N 0 3 468.550 3.476 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009339575 520647807 /nfs/dbraw/zinc/64/78/07/520647807.db2.gz LGAZQCYXWNFXMT-PGVNHDJNSA-N 0 3 498.536 3.090 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccs1 ZINC000009043822 520648562 /nfs/dbraw/zinc/64/85/62/520648562.db2.gz DDLQZWLJPRHMOK-ZMESVYRVSA-N 0 3 459.568 3.243 50 30 JGEAHN CCOc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)CC1 ZINC000009272524 521518759 /nfs/dbraw/zinc/51/87/59/521518759.db2.gz FSTFKTQVAOABIP-IBGZPJMESA-N 0 3 475.549 3.152 50 30 JGEAHN COC(=O)c1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009177613 522174347 /nfs/dbraw/zinc/17/43/47/522174347.db2.gz FPWHSKOFBHWKSR-SFHVURJKSA-N 0 3 457.552 3.077 50 30 JGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)cc1 ZINC000009311923 524054280 /nfs/dbraw/zinc/05/42/80/524054280.db2.gz PYYUYEUQPQVUHC-MRJHHRETSA-N 0 3 456.926 3.485 50 30 JGEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020676810 527606417 /nfs/dbraw/zinc/60/64/17/527606417.db2.gz ABBFTPAQEPOIMU-QFIPXVFZSA-N 0 3 454.571 3.354 50 30 JGEAHN COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000008744248 554647473 /nfs/dbraw/zinc/64/74/73/554647473.db2.gz PURYUGLZZFWRDF-WOOAAIBNSA-N 0 3 460.552 3.147 50 30 JGEAHN 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CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000020029630 555605292 /nfs/dbraw/zinc/60/52/92/555605292.db2.gz WFZPIAGQJYRPFE-JOCHJYFZSA-N 0 3 454.523 3.248 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000020134631 555659433 /nfs/dbraw/zinc/65/94/33/555659433.db2.gz VWFBDRZDHVFNJZ-LJQANCHMSA-N 0 3 471.579 3.467 50 30 JGEAHN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccc1[N+](=O)[O-] ZINC000020171605 555681265 /nfs/dbraw/zinc/68/12/65/555681265.db2.gz FNEOFLUGUPRIHD-LCJITAHGSA-N 0 3 477.517 3.295 50 30 JGEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000020190845 555692019 /nfs/dbraw/zinc/69/20/19/555692019.db2.gz SOSFAIWNQUCYKX-QHCPKHFHSA-N 0 3 466.534 3.409 50 30 JGEAHN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000020191033 555692063 /nfs/dbraw/zinc/69/20/63/555692063.db2.gz CVIXPQKHJPZSIR-NRFANRHFSA-N 0 3 469.469 3.035 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000020191789 555692974 /nfs/dbraw/zinc/69/29/74/555692974.db2.gz OMRQFLAWMZWCSZ-OAQYLSRUSA-N 0 3 469.494 3.142 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cccc(OC)c1 ZINC000020193194 555694559 /nfs/dbraw/zinc/69/45/59/555694559.db2.gz RQNVOHKLMWUPAU-QFIPXVFZSA-N 0 3 452.507 3.344 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000020193191 555694700 /nfs/dbraw/zinc/69/47/00/555694700.db2.gz RHORHKIWYWUPJT-JOCHJYFZSA-N 0 3 480.517 3.122 50 30 JGEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Br)c1 ZINC000020229485 555719670 /nfs/dbraw/zinc/71/96/70/555719670.db2.gz HLGOVJVEJJFIKB-HXUWFJFHSA-N 0 3 487.350 3.360 50 30 JGEAHN CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020230810 555721090 /nfs/dbraw/zinc/72/10/90/555721090.db2.gz UMTAQXIKJNVQJN-QFIPXVFZSA-N 0 3 454.523 3.242 50 30 JGEAHN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCCN(C)C ZINC000020352259 555780369 /nfs/dbraw/zinc/78/03/69/555780369.db2.gz XOWMPOFWFILYHM-UULLZXFKSA-N 0 3 489.572 3.061 50 30 JGEAHN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCCN(C)C ZINC000024192883 556125748 /nfs/dbraw/zinc/12/57/48/556125748.db2.gz QFWFZLXKBJGEOM-MHZLTWQESA-N 0 3 477.536 3.351 50 30 JGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1 ZINC000013127543 556343856 /nfs/dbraw/zinc/34/38/56/556343856.db2.gz SEYKVCIOOWVCLD-OAQYLSRUSA-N 0 3 453.539 3.338 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1 ZINC000013127543 556343857 /nfs/dbraw/zinc/34/38/57/556343857.db2.gz SEYKVCIOOWVCLD-OAQYLSRUSA-N 0 3 453.539 3.338 50 30 JGEAHN COc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)C(=O)C(=O)N2CCCN(C)C)cc1OC ZINC000102873232 569826030 /nfs/dbraw/zinc/82/60/30/569826030.db2.gz TTYBVVDYVMIEOZ-COUQNMRISA-N 0 3 492.576 3.342 50 30 JGEAHN COc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000102873232 569826031 /nfs/dbraw/zinc/82/60/31/569826031.db2.gz TTYBVVDYVMIEOZ-COUQNMRISA-N 0 3 492.576 3.342 50 30 JGEAHN COc1cc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000102486220 130140151 /nfs/dbraw/zinc/14/01/51/130140151.db2.gz JSWOGLDOMJNYHT-LFVOPCPISA-N 0 3 489.594 3.159 50 30 JGEAHN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102487327 130141446 /nfs/dbraw/zinc/14/14/46/130141446.db2.gz WINTZLVORRSWAM-XTNNDJGYSA-N 0 3 478.545 3.170 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000102573207 130214794 /nfs/dbraw/zinc/21/47/94/130214794.db2.gz XGPAXIKUTOVSMX-MOBKVPTQSA-N 0 3 466.538 3.424 50 30 JGEAHN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102643904 130229373 /nfs/dbraw/zinc/22/93/73/130229373.db2.gz WINTZLVORRSWAM-FIMCBBJJSA-N 0 3 478.545 3.170 50 30 JGEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102857834 130326888 /nfs/dbraw/zinc/32/68/88/130326888.db2.gz FAWLELMEAXDSAZ-OBVHCKHUSA-N 0 3 477.521 3.233 50 30 JGEAHN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102859176 130329520 /nfs/dbraw/zinc/32/95/20/130329520.db2.gz ILZBAJPTJQEATO-FIMCBBJJSA-N 0 3 450.535 3.392 50 30 JGEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 ZINC000102885664 130366770 /nfs/dbraw/zinc/36/67/70/130366770.db2.gz IGPKCNSFNKSPMU-ZHHPLPSFSA-N 0 3 468.550 3.474 50 30 JGEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccc(C(F)(F)F)cc1F)C2 ZINC000014748296 519288316 /nfs/dbraw/zinc/28/83/16/519288316.db2.gz LEPYHHJRZHSNQN-QGZVFWFLSA-N 0 3 466.479 3.347 50 30 JGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C)cc1 ZINC000009008308 520648009 /nfs/dbraw/zinc/64/80/09/520648009.db2.gz LWMXBYLSJUUFGN-HFEWCJDKSA-N 0 3 467.566 3.490 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C)cc1 ZINC000009008308 520648016 /nfs/dbraw/zinc/64/80/16/520648016.db2.gz LWMXBYLSJUUFGN-HFEWCJDKSA-N 0 3 467.566 3.490 50 30 JGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(F)cc1 ZINC000009270696 520648351 /nfs/dbraw/zinc/64/83/51/520648351.db2.gz QVNREPLYUWHBRI-PGVNHDJNSA-N 0 3 471.529 3.321 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(F)cc1 ZINC000009270696 520648356 /nfs/dbraw/zinc/64/83/56/520648356.db2.gz QVNREPLYUWHBRI-PGVNHDJNSA-N 0 3 471.529 3.321 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)cc1 ZINC000009329884 520654963 /nfs/dbraw/zinc/65/49/63/520654963.db2.gz DXAXEQKFQLICQI-JBCNATCCSA-N 0 3 453.495 3.367 50 30 JGEAHN CCOc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)CC1 ZINC000009273081 521517959 /nfs/dbraw/zinc/51/79/59/521517959.db2.gz FSTFKTQVAOABIP-LJQANCHMSA-N 0 3 475.549 3.152 50 30 JGEAHN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009312126 522170782 /nfs/dbraw/zinc/17/07/82/522170782.db2.gz BUEGZLXPAHQKFY-HJPURHCSSA-N 0 3 478.545 3.327 50 30 JGEAHN COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000020057864 522918187 /nfs/dbraw/zinc/91/81/87/522918187.db2.gz ZACWDNSSVSHABZ-LJQANCHMSA-N 0 3 460.552 3.304 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1OC ZINC000009241418 523371218 /nfs/dbraw/zinc/37/12/18/523371218.db2.gz XKWZYKRVJXQWRO-HOGKFDNTSA-N 0 3 484.549 3.094 50 30 JGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@]12c1ccccc1N(C)C2=O ZINC000020439809 524054986 /nfs/dbraw/zinc/05/49/86/524054986.db2.gz ZJPYSYIVGOCMIS-AREMUKBSSA-N 0 3 459.502 3.093 50 30 JGEAHN COc1ccccc1[C@H]1C(C(=O)c2c(C)nc3c(C)cccn32)=C(O)C(=O)N1CCCN(C)C ZINC000012468561 524803315 /nfs/dbraw/zinc/80/33/15/524803315.db2.gz ORFBBUNQFOGLNB-QFIPXVFZSA-N 0 3 462.550 3.490 50 30 JGEAHN COc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)C(=O)C(=O)N2CCCN(C)C)cc1 ZINC000009041598 525387536 /nfs/dbraw/zinc/38/75/36/525387536.db2.gz AWXYJQIWXNKKRB-QFIPXVFZSA-N 0 3 462.550 3.490 50 30 JGEAHN COc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009041598 525387547 /nfs/dbraw/zinc/38/75/47/525387547.db2.gz AWXYJQIWXNKKRB-QFIPXVFZSA-N 0 3 462.550 3.490 50 30 JGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 ZINC000009186777 525758166 /nfs/dbraw/zinc/75/81/66/525758166.db2.gz ZASUOJUXGVCOPD-HOGKFDNTSA-N 0 3 484.549 3.094 50 30 JGEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009270820 527091463 /nfs/dbraw/zinc/09/14/63/527091463.db2.gz OXQMAPBPKVSNCK-OAQYLSRUSA-N 0 3 477.521 3.389 50 30 JGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 ZINC000000913646 553842620 /nfs/dbraw/zinc/84/26/20/553842620.db2.gz MQZDXEYJKUDSMH-JOCHJYFZSA-N 0 3 484.549 3.169 50 30 biogenic JGEAHN CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000008836413 554736352 /nfs/dbraw/zinc/73/63/52/554736352.db2.gz HSUNNXMGTBVHBK-COUQNMRISA-N 0 3 462.550 3.415 50 30 JGEAHN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000013426855 555399810 /nfs/dbraw/zinc/39/98/10/555399810.db2.gz FGIVFEKNMXPTAU-QHCPKHFHSA-N 0 3 499.633 3.200 50 30 JGEAHN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000013426856 555399888 /nfs/dbraw/zinc/39/98/88/555399888.db2.gz FGIVFEKNMXPTAU-HSZRJFAPSA-N 0 3 499.633 3.200 50 30 JGEAHN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000019956294 555571124 /nfs/dbraw/zinc/57/11/24/555571124.db2.gz IOTVOKRKQUWHNZ-QFIPXVFZSA-N 0 3 454.523 3.248 50 30 JGEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020171202 555680737 /nfs/dbraw/zinc/68/07/37/555680737.db2.gz YQKKGGACCCTHDV-JOCHJYFZSA-N 0 3 454.523 3.242 50 30 JGEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000020190849 555692041 /nfs/dbraw/zinc/69/20/41/555692041.db2.gz SOSFAIWNQUCYKX-HSZRJFAPSA-N 0 3 466.534 3.409 50 30 JGEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020193174 555694709 /nfs/dbraw/zinc/69/47/09/555694709.db2.gz KPTCVEWBEKATRF-JOCHJYFZSA-N 0 3 450.491 3.120 50 30 JGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(F)cc1 ZINC000020219731 555715821 /nfs/dbraw/zinc/71/58/21/555715821.db2.gz KEUCHWQWYUNXNX-NRFANRHFSA-N 0 3 471.529 3.477 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(F)cc1 ZINC000020219731 555715823 /nfs/dbraw/zinc/71/58/23/555715823.db2.gz KEUCHWQWYUNXNX-NRFANRHFSA-N 0 3 471.529 3.477 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000020229397 555719749 /nfs/dbraw/zinc/71/97/49/555719749.db2.gz UADBBWICHARKLZ-JOCHJYFZSA-N 0 3 454.523 3.242 50 30 JGEAHN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020289141 555759833 /nfs/dbraw/zinc/75/98/33/555759833.db2.gz CKBHCYSJDKMJPO-QHCPKHFHSA-N 0 3 466.534 3.387 50 30 JGEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cc(F)cc(C(F)(F)F)c1)C2 ZINC000014531748 555819312 /nfs/dbraw/zinc/81/93/12/555819312.db2.gz KNXKHRIXKISUFR-GOSISDBHSA-N 0 3 466.479 3.347 50 30 JGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@]12c1ccccc1N(C)C2=O ZINC000024147791 556124066 /nfs/dbraw/zinc/12/40/66/556124066.db2.gz VUJUNZPFOUJWBV-DEOSSOPVSA-N 0 3 498.377 3.110 50 30 JGEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN(C)C)[C@]23c2ccccc2N(C)C3=O)cc1C ZINC000024192898 556125650 /nfs/dbraw/zinc/12/56/50/556125650.db2.gz FHLOPVYEHZPCBK-MUUNZHRXSA-N 0 3 489.572 3.220 50 30 JGEAHN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000018203694 556309276 /nfs/dbraw/zinc/30/92/76/556309276.db2.gz HSYLKWOGXFYBKR-HSZRJFAPSA-N 0 3 482.533 3.005 50 30 JGEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000013127285 556343050 /nfs/dbraw/zinc/34/30/50/556343050.db2.gz UDFDLDVDZBWNIA-HSZRJFAPSA-N 0 3 478.549 3.190 50 30 JGEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000101287131 569789229 /nfs/dbraw/zinc/78/92/29/569789229.db2.gz YAJHFPAULAOYKY-AYWGPLOBSA-N 0 3 466.534 3.252 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000102861497 569825008 /nfs/dbraw/zinc/82/50/08/569825008.db2.gz SGYQIEPNDIMDHI-ZHHPLPSFSA-N 0 3 468.550 3.394 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000102861494 569825023 /nfs/dbraw/zinc/82/50/23/569825023.db2.gz SGYQIEPNDIMDHI-AYWGPLOBSA-N 0 3 468.550 3.394 50 30 JGEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c1C ZINC000102931770 569828613 /nfs/dbraw/zinc/82/86/13/569828613.db2.gz MPDWBZMVOUXYDQ-HFEWCJDKSA-N 0 3 467.566 3.490 50 30 JGEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000103892425 569838860 /nfs/dbraw/zinc/83/88/60/569838860.db2.gz QYUSNRLXEYSTEO-ZHHPLPSFSA-N 0 3 468.550 3.394 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1C ZINC000103968554 569839617 /nfs/dbraw/zinc/83/96/17/569839617.db2.gz VDWXQAQBCOQPGC-HOGKFDNTSA-N 0 3 454.523 3.091 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000104094068 569840776 /nfs/dbraw/zinc/84/07/76/569840776.db2.gz RXOFMVHHFJMQIW-JBCNATCCSA-N 0 3 453.495 3.367 50 30 JGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(OC)cc1 ZINC000102492450 130146644 /nfs/dbraw/zinc/14/66/44/130146644.db2.gz RBVLWJDYRDSEJE-IAMBOQNYSA-N 0 3 483.565 3.190 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(OC)cc1 ZINC000102492450 130146648 /nfs/dbraw/zinc/14/66/48/130146648.db2.gz RBVLWJDYRDSEJE-IAMBOQNYSA-N 0 3 483.565 3.190 50 30 JGEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c1C ZINC000102506033 130160444 /nfs/dbraw/zinc/16/04/44/130160444.db2.gz OTUGBJINQYRZAO-OBVHCKHUSA-N 0 3 471.529 3.321 50 30 JGEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000102533649 130187329 /nfs/dbraw/zinc/18/73/29/130187329.db2.gz RRUAODDKPHGHRF-ZHHPLPSFSA-N 0 3 468.550 3.476 50 30 JGEAHN COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000102533449 130187367 /nfs/dbraw/zinc/18/73/67/130187367.db2.gz KQUJKCABQLLIGJ-GHNGSUTGSA-N 0 3 459.568 3.151 50 30 JGEAHN COc1cccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000102535201 130189728 /nfs/dbraw/zinc/18/97/28/130189728.db2.gz PTABZDRHFCJEQH-HFEWCJDKSA-N 0 3 478.549 3.033 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102576892 130215505 /nfs/dbraw/zinc/21/55/05/130215505.db2.gz TZQJUVRMKLXJQW-HOGKFDNTSA-N 0 3 483.521 3.376 50 30 JGEAHN 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CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1F ZINC000009239877 520649318 /nfs/dbraw/zinc/64/93/18/520649318.db2.gz GHSJMBZNSIBOPG-PGVNHDJNSA-N 0 3 471.529 3.321 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009177931 520654113 /nfs/dbraw/zinc/65/41/13/520654113.db2.gz XWWALGNXODBGDY-SELCWUDQSA-N 0 3 458.540 3.432 50 30 JGEAHN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000009244298 521423175 /nfs/dbraw/zinc/42/31/75/521423175.db2.gz XVMODKPDUQNFEA-XTNNDJGYSA-N 0 3 450.535 3.392 50 30 JGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 ZINC000012468067 523556023 /nfs/dbraw/zinc/55/60/23/523556023.db2.gz MQZDXEYJKUDSMH-QFIPXVFZSA-N 0 3 484.549 3.169 50 30 biogenic JGEAHN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000016286362 525516486 /nfs/dbraw/zinc/51/64/86/525516486.db2.gz WVWMAJVVHNAGCN-QRQCRPRQSA-N 0 3 465.506 3.448 50 30 JGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000009123257 525757645 /nfs/dbraw/zinc/75/76/45/525757645.db2.gz BGWXFAYGOIPNGO-MOBKVPTQSA-N 0 3 454.523 3.086 50 30 JGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1 ZINC000009186472 525758713 /nfs/dbraw/zinc/75/87/13/525758713.db2.gz VZGKLMQFLKAYJW-HOGKFDNTSA-N 0 3 454.523 3.086 50 30 JGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1 ZINC000102691967 535833774 /nfs/dbraw/zinc/83/37/74/535833774.db2.gz PMOSOQQVMISCMF-MRJHHRETSA-N 0 3 456.926 3.485 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000102727731 536562320 /nfs/dbraw/zinc/56/23/20/536562320.db2.gz SGICSYMFUURFCD-ZHHPLPSFSA-N 0 3 498.576 3.403 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c(OC)c1 ZINC000102752402 536563481 /nfs/dbraw/zinc/56/34/81/536563481.db2.gz OXFLQLRLRJOXGO-MOBKVPTQSA-N 0 3 454.523 3.086 50 30 JGEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000008905181 554799685 /nfs/dbraw/zinc/79/96/85/554799685.db2.gz CKPQOYJRPOOYPA-NHFXJNLRSA-N 0 3 489.366 3.450 50 30 JGEAHN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008914967 554808081 /nfs/dbraw/zinc/80/80/81/554808081.db2.gz YPEONUBMSLVFMS-QFIPXVFZSA-N 0 3 452.507 3.342 50 30 JGEAHN COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)cc1OC ZINC000008918336 554814766 /nfs/dbraw/zinc/81/47/66/554814766.db2.gz ODXRMYXJGOGYEL-LHVWDQROSA-N 0 3 473.610 3.415 50 30 biogenic JGEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)c1C ZINC000008988172 554850613 /nfs/dbraw/zinc/85/06/13/554850613.db2.gz GCFCDOHFRXXSKX-HXUWFJFHSA-N 0 3 457.527 3.240 50 30 JGEAHN COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000019957018 555572049 /nfs/dbraw/zinc/57/20/49/555572049.db2.gz VNHHTAOMTJTVJU-OAQYLSRUSA-N 0 3 472.513 3.382 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020101752 555634324 /nfs/dbraw/zinc/63/43/24/555634324.db2.gz QSXBWMJLKKCRDW-HXUWFJFHSA-N 0 3 468.466 3.423 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000020134627 555659088 /nfs/dbraw/zinc/65/90/88/555659088.db2.gz VWFBDRZDHVFNJZ-IBGZPJMESA-N 0 3 471.579 3.467 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(F)c1 ZINC000020219180 555713101 /nfs/dbraw/zinc/71/31/01/555713101.db2.gz HPKHLVZULOMVAF-OAQYLSRUSA-N 0 3 471.529 3.477 50 30 JGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(F)c1 ZINC000020219180 555713104 /nfs/dbraw/zinc/71/31/04/555713104.db2.gz HPKHLVZULOMVAF-OAQYLSRUSA-N 0 3 471.529 3.477 50 30 JGEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020229392 555719812 /nfs/dbraw/zinc/71/98/12/555719812.db2.gz IVBULGAPTCIAME-XMMPIXPASA-N 0 3 496.560 3.395 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000020229399 555719874 /nfs/dbraw/zinc/71/98/74/555719874.db2.gz UADBBWICHARKLZ-QFIPXVFZSA-N 0 3 454.523 3.242 50 30 JGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1 ZINC000020289577 555760838 /nfs/dbraw/zinc/76/08/38/555760838.db2.gz UBUSZKMNTKFAPV-XMMPIXPASA-N 0 3 479.577 3.444 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1 ZINC000020289577 555760840 /nfs/dbraw/zinc/76/08/40/555760840.db2.gz UBUSZKMNTKFAPV-XMMPIXPASA-N 0 3 479.577 3.444 50 30 JGEAHN C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)CC1 ZINC000014539646 555829692 /nfs/dbraw/zinc/82/96/92/555829692.db2.gz BXHLMTZVDDWWAY-HSZRJFAPSA-N 0 3 464.610 3.116 50 30 JGEAHN CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2 ZINC000014540451 555830496 /nfs/dbraw/zinc/83/04/96/555830496.db2.gz YDEFDJPBXZLGLM-UHFFFAOYSA-N 0 3 488.632 3.456 50 30 JGEAHN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000024147690 556124153 /nfs/dbraw/zinc/12/41/53/556124153.db2.gz GTUWBXVNLWLKDZ-HHHXNRCGSA-N 0 3 477.561 3.136 50 30 JGEAHN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000024147694 556124157 /nfs/dbraw/zinc/12/41/57/556124157.db2.gz GTUWBXVNLWLKDZ-MHZLTWQESA-N 0 3 477.561 3.136 50 30 JGEAHN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCCN(C)C ZINC000024192880 556125636 /nfs/dbraw/zinc/12/56/36/556125636.db2.gz OXVMESCRWGCRAH-SANMLTNESA-N 0 3 465.525 3.185 50 30 JGEAHN C=CCn1c(CCN2CCCCC2)nnc1S[C@H](C(=O)N1CCOCC1)c1ccccc1 ZINC000032777117 556492378 /nfs/dbraw/zinc/49/23/78/556492378.db2.gz CLNXUGWHUTYLCF-QFIPXVFZSA-N 0 3 455.628 3.185 50 30 JGEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000101297230 569790112 /nfs/dbraw/zinc/79/01/12/569790112.db2.gz VRFAQACSPXDKOR-COUQNMRISA-N 0 3 495.576 3.356 50 30 JGEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000102856599 569824630 /nfs/dbraw/zinc/82/46/30/569824630.db2.gz FJRHSJYGOQTIQS-AYWGPLOBSA-N 0 3 468.550 3.394 50 30 JGEAHN COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000102871733 569826045 /nfs/dbraw/zinc/82/60/45/569826045.db2.gz BNYDVOXHCDUTNM-MOBKVPTQSA-N 0 3 454.523 3.171 50 30 JGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 ZINC000103962802 569839625 /nfs/dbraw/zinc/83/96/25/569839625.db2.gz DPTPPOREDBLYLP-HOGKFDNTSA-N 0 3 484.549 3.013 50 30 JGEAHN COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)cc1OC ZINC000253487691 570099844 /nfs/dbraw/zinc/09/98/44/570099844.db2.gz ODXRMYXJGOGYEL-OZMPTSGRSA-N 0 3 473.610 3.415 50 30 JGEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1 ZINC000102497093 130151167 /nfs/dbraw/zinc/15/11/67/130151167.db2.gz IIYKNMYFXVBZRI-ZHHPLPSFSA-N 0 3 489.532 3.462 50 30 JGEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102533394 130186987 /nfs/dbraw/zinc/18/69/87/130186987.db2.gz XNGYFZKVICOKIS-WOOAAIBNSA-N 0 3 459.568 3.151 50 30 JGEAHN COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000102533456 130187418 /nfs/dbraw/zinc/18/74/18/130187418.db2.gz KQUJKCABQLLIGJ-SELCWUDQSA-N 0 3 459.568 3.151 50 30 JGEAHN COc1cccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000102535208 130189855 /nfs/dbraw/zinc/18/98/55/130189855.db2.gz PTABZDRHFCJEQH-IAMBOQNYSA-N 0 3 478.549 3.033 50 30 JGEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000102541464 130197269 /nfs/dbraw/zinc/19/72/69/130197269.db2.gz OVNXQJINXJJFTA-ZHHPLPSFSA-N 0 3 468.550 3.476 50 30 JGEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000102562902 130210761 /nfs/dbraw/zinc/21/07/61/130210761.db2.gz ZMXWEIFBEAYSDJ-ZHHPLPSFSA-N 0 3 468.550 3.474 50 30 JGEAHN COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000102691092 130238310 /nfs/dbraw/zinc/23/83/10/130238310.db2.gz PURYUGLZZFWRDF-LFVOPCPISA-N 0 3 460.552 3.147 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102731318 130275267 /nfs/dbraw/zinc/27/52/67/130275267.db2.gz ZMPASAVHQVXWHP-YDJIHCHBSA-N 0 3 458.511 3.069 50 30 JGEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)c(C)n1 ZINC000102752491 130291067 /nfs/dbraw/zinc/29/10/67/130291067.db2.gz FSTKFOHUWYYSAR-HOGKFDNTSA-N 0 3 452.555 3.254 50 30 JGEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)c(C)n1 ZINC000102752487 130291133 /nfs/dbraw/zinc/29/11/33/130291133.db2.gz FSTKFOHUWYYSAR-MOBKVPTQSA-N 0 3 452.555 3.254 50 30 JGEAHN COc1cccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)C(=O)C(=O)N2CCCN(C)C)c1 ZINC000102880299 130355825 /nfs/dbraw/zinc/35/58/25/130355825.db2.gz QMLJGJYFKRFFPT-HFEWCJDKSA-N 0 3 462.550 3.333 50 30 JGEAHN COc1cccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102880299 130355833 /nfs/dbraw/zinc/35/58/33/130355833.db2.gz QMLJGJYFKRFFPT-HFEWCJDKSA-N 0 3 462.550 3.333 50 30 JGEAHN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 ZINC000102885662 130366631 /nfs/dbraw/zinc/36/66/31/130366631.db2.gz IGPKCNSFNKSPMU-AYWGPLOBSA-N 0 3 468.550 3.474 50 30 JGEAHN Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(F)c1 ZINC000102927409 130399670 /nfs/dbraw/zinc/39/96/70/130399670.db2.gz KQABZEQNPGSTAQ-PGVNHDJNSA-N 0 3 450.514 3.464 50 30 JGEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(F)c1 ZINC000102927409 130399672 /nfs/dbraw/zinc/39/96/72/130399672.db2.gz KQABZEQNPGSTAQ-PGVNHDJNSA-N 0 3 450.514 3.464 50 30 JGEAHN C#CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)CC1CC1 ZINC000036309664 518308609 /nfs/dbraw/zinc/30/86/09/518308609.db2.gz GRFHHHOFHXVAMO-QPPBQGQZSA-N 0 3 486.609 3.115 50 30 JGEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000009243380 519010440 /nfs/dbraw/zinc/01/04/40/519010440.db2.gz DHMIHSIXDOFCIH-ZHHPLPSFSA-N 0 3 496.560 3.261 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009110311 520651494 /nfs/dbraw/zinc/65/14/94/520651494.db2.gz RXOFMVHHFJMQIW-MRJHHRETSA-N 0 3 453.495 3.367 50 30 JGEAHN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000009354009 520781351 /nfs/dbraw/zinc/78/13/51/520781351.db2.gz UKOPTYBCQZJECC-MOBKVPTQSA-N 0 3 454.523 3.091 50 30 JGEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)c1C ZINC000009176747 521361536 /nfs/dbraw/zinc/36/15/36/521361536.db2.gz NGFWYHGSUGMOOI-HXUWFJFHSA-N 0 3 457.502 3.087 50 30 JGEAHN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCCN(C)C ZINC000020393586 521730855 /nfs/dbraw/zinc/73/08/55/521730855.db2.gz XPGMWLDIOGQWAO-MHZLTWQESA-N 0 3 473.529 3.484 50 30 JGEAHN CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCCN(C)C ZINC000020393583 521731079 /nfs/dbraw/zinc/73/10/79/521731079.db2.gz XPGMWLDIOGQWAO-HHHXNRCGSA-N 0 3 473.529 3.484 50 30 JGEAHN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009312128 522161863 /nfs/dbraw/zinc/16/18/63/522161863.db2.gz BUEGZLXPAHQKFY-QMHKHESXSA-N 0 3 478.545 3.327 50 30 JGEAHN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009312125 522171844 /nfs/dbraw/zinc/17/18/44/522171844.db2.gz BUEGZLXPAHQKFY-MWTRTKDXSA-N 0 3 478.545 3.327 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000016248110 523553337 /nfs/dbraw/zinc/55/33/37/523553337.db2.gz ZJMKFFUTJRFNFV-HXUWFJFHSA-N 0 3 457.458 3.273 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000016713897 523553776 /nfs/dbraw/zinc/55/37/76/523553776.db2.gz HSUGOUGRFCALIO-OAQYLSRUSA-N 0 3 453.495 3.442 50 30 JGEAHN COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)cc1OC ZINC000035485107 524012090 /nfs/dbraw/zinc/01/20/90/524012090.db2.gz ODXRMYXJGOGYEL-BKTREVCCSA-N 0 3 473.610 3.415 50 30 biogenic JGEAHN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c1C ZINC000009073455 524021353 /nfs/dbraw/zinc/02/13/53/524021353.db2.gz WEOKQJADITWZGO-FQEVSTJZSA-N 0 3 457.502 3.087 50 30 JGEAHN COc1ccccc1[C@@H]1C(C(=O)c2c(C)nc3c(C)cccn32)=C(O)C(=O)N1CCCN(C)C ZINC000012468565 524743513 /nfs/dbraw/zinc/74/35/13/524743513.db2.gz ORFBBUNQFOGLNB-JOCHJYFZSA-N 0 3 462.550 3.490 50 30 JGEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009069020 524910312 /nfs/dbraw/zinc/91/03/12/524910312.db2.gz JEAPAEQZDRYMQJ-IBGZPJMESA-N 0 3 459.568 3.307 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000102727728 536560990 /nfs/dbraw/zinc/56/09/90/536560990.db2.gz SGICSYMFUURFCD-AYWGPLOBSA-N 0 3 498.576 3.403 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c(C)c1 ZINC000102882353 536561039 /nfs/dbraw/zinc/56/10/39/536561039.db2.gz KYVVUZBLPZTJTR-ZHHPLPSFSA-N 0 3 468.550 3.394 50 30 JGEAHN COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC ZINC000102697142 536884338 /nfs/dbraw/zinc/88/43/38/536884338.db2.gz LZZMAVFOKYCRTN-AYWGPLOBSA-N 0 3 498.576 3.483 50 30 JGEAHN COc1cccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000008838205 554739527 /nfs/dbraw/zinc/73/95/27/554739527.db2.gz LMSIXBBHWMTJHU-JOCHJYFZSA-N 0 3 478.549 3.190 50 30 JGEAHN COc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000008905219 554799700 /nfs/dbraw/zinc/79/97/00/554799700.db2.gz KUCLARZQYSZWCL-MRJHHRETSA-N 0 3 450.491 3.433 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000008982868 554847486 /nfs/dbraw/zinc/84/74/86/554847486.db2.gz YQYQOFYOHYDQAL-ZHHPLPSFSA-N 0 3 484.549 3.094 50 30 JGEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000008987056 554849763 /nfs/dbraw/zinc/84/97/63/554849763.db2.gz BEAVVXXONJVHRW-AYWGPLOBSA-N 0 3 468.550 3.476 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000008996740 554857832 /nfs/dbraw/zinc/85/78/32/554857832.db2.gz XHVVHORJPFUBJO-MOBKVPTQSA-N 0 3 484.549 3.094 50 30 JGEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c1 ZINC000008996797 554857967 /nfs/dbraw/zinc/85/79/67/554857967.db2.gz JWNRBMJBXHCRLQ-WOOAAIBNSA-N 0 3 459.340 3.441 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000013582835 555520550 /nfs/dbraw/zinc/52/05/50/555520550.db2.gz FXTKERIRSGENCJ-NRFANRHFSA-N 0 3 453.495 3.442 50 30 JGEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)c(C)n1 ZINC000013733723 555605095 /nfs/dbraw/zinc/60/50/95/555605095.db2.gz DOSXEJUHMPVMQS-JOCHJYFZSA-N 0 3 452.555 3.411 50 30 JGEAHN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000020029629 555605210 /nfs/dbraw/zinc/60/52/10/555605210.db2.gz WFZPIAGQJYRPFE-QFIPXVFZSA-N 0 3 454.523 3.248 50 30 JGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 ZINC000020134043 555658467 /nfs/dbraw/zinc/65/84/67/555658467.db2.gz VXASEKTUPOKLSY-QFIPXVFZSA-N 0 3 484.549 3.251 50 30 JGEAHN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccc1[N+](=O)[O-] ZINC000020171603 555681241 /nfs/dbraw/zinc/68/12/41/555681241.db2.gz FNEOFLUGUPRIHD-UWHSVAFCSA-N 0 3 477.517 3.295 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1OC ZINC000020188295 555690532 /nfs/dbraw/zinc/69/05/32/555690532.db2.gz HDBLAVPGFNXXBU-JOCHJYFZSA-N 0 3 484.549 3.251 50 30 JGEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020193171 555694581 /nfs/dbraw/zinc/69/45/81/555694581.db2.gz KPTCVEWBEKATRF-QFIPXVFZSA-N 0 3 450.491 3.120 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1OC ZINC000020219173 555713074 /nfs/dbraw/zinc/71/30/74/555713074.db2.gz XCKQPDSVMYISPO-JOCHJYFZSA-N 0 3 483.565 3.347 50 30 JGEAHN CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020219703 555715563 /nfs/dbraw/zinc/71/55/63/555715563.db2.gz CHZJUOFJYHRARG-QFIPXVFZSA-N 0 3 483.565 3.347 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1 ZINC000020219724 555715830 /nfs/dbraw/zinc/71/58/30/555715830.db2.gz RBLALUABROLTOK-JOCHJYFZSA-N 0 3 483.565 3.347 50 30 JGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1 ZINC000020219724 555715832 /nfs/dbraw/zinc/71/58/32/555715832.db2.gz RBLALUABROLTOK-JOCHJYFZSA-N 0 3 483.565 3.347 50 30 JGEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020229104 555719770 /nfs/dbraw/zinc/71/97/70/555719770.db2.gz MTNCHMVOXIZPAQ-QHCPKHFHSA-N 0 3 466.534 3.387 50 30 JGEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020234293 555725922 /nfs/dbraw/zinc/72/59/22/555725922.db2.gz BXYSJOUTSKZXFD-JOCHJYFZSA-N 0 3 454.523 3.242 50 30 JGEAHN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCCN(C)C ZINC000020352254 555780317 /nfs/dbraw/zinc/78/03/17/555780317.db2.gz XOWMPOFWFILYHM-HPGBDJQBSA-N 0 3 489.572 3.061 50 30 JGEAHN COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC3)cc1 ZINC000014538760 555828328 /nfs/dbraw/zinc/82/83/28/555828328.db2.gz GXMLMJFWGYVVKN-UHFFFAOYSA-N 0 3 489.616 3.289 50 30 JGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@]12c1ccccc1N(C)C2=O ZINC000024147796 556124073 /nfs/dbraw/zinc/12/40/73/556124073.db2.gz VUJUNZPFOUJWBV-XMMPIXPASA-N 0 3 498.377 3.110 50 30 JGEAHN CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)c(C)c1)=C(O)C(=O)N2CCCN(C)C ZINC000024193088 556126277 /nfs/dbraw/zinc/12/62/77/556126277.db2.gz FNARNULUIXCBAL-HHHXNRCGSA-N 0 3 477.561 3.054 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000016729465 556154954 /nfs/dbraw/zinc/15/49/54/556154954.db2.gz UUBRFPCDEQMCIE-FQEVSTJZSA-N 0 3 457.458 3.273 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1 ZINC000017194557 556237682 /nfs/dbraw/zinc/23/76/82/556237682.db2.gz FQSJMABHZCUCGZ-JOCHJYFZSA-N 0 3 454.523 3.248 50 30 JGEAHN COc1cccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)C(=O)C(=O)N2CCCN(C)C)c1 ZINC000013127277 556343112 /nfs/dbraw/zinc/34/31/12/556343112.db2.gz URIMHICMOGQZMJ-JOCHJYFZSA-N 0 3 462.550 3.490 50 30 JGEAHN COc1cccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000013127277 556343117 /nfs/dbraw/zinc/34/31/17/556343117.db2.gz URIMHICMOGQZMJ-JOCHJYFZSA-N 0 3 462.550 3.490 50 30 JGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(OC)cc1 ZINC000013127533 556343792 /nfs/dbraw/zinc/34/37/92/556343792.db2.gz OWHZRLLSWCMPMW-JOCHJYFZSA-N 0 3 483.565 3.347 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(OC)cc1 ZINC000013127533 556343795 /nfs/dbraw/zinc/34/37/95/556343795.db2.gz OWHZRLLSWCMPMW-JOCHJYFZSA-N 0 3 483.565 3.347 50 30 JGEAHN CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4cccc(Cl)c4)o3)C2=O)CC1 ZINC000095099969 569721640 /nfs/dbraw/zinc/72/16/40/569721640.db2.gz OUJPNEZOWSXLPI-XYGWBWBKSA-N 0 3 457.962 3.226 50 30 JGEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1 ZINC000101313874 569792395 /nfs/dbraw/zinc/79/23/95/569792395.db2.gz WZVZXQARPDYHBT-ZHHPLPSFSA-N 0 3 464.518 3.006 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(O)c1 ZINC000102932439 569828881 /nfs/dbraw/zinc/82/88/81/569828881.db2.gz RGHJXEPUFOXCIQ-LEQIOXTRSA-N 0 3 450.535 3.479 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(O)c1 ZINC000102932442 569828885 /nfs/dbraw/zinc/82/88/85/569828885.db2.gz RGHJXEPUFOXCIQ-KZVIGXRYSA-N 0 3 450.535 3.479 50 30 JGEAHN C#CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)CC1CC1 ZINC000105004323 569849705 /nfs/dbraw/zinc/84/97/05/569849705.db2.gz NYBCUTXORVEASF-RDGATRHJSA-N 0 3 482.646 3.284 50 30 JGEAHN C#CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)CC1CC1 ZINC000245326651 570064984 /nfs/dbraw/zinc/06/49/84/570064984.db2.gz GRFHHHOFHXVAMO-ZJSXRUAMSA-N 0 3 486.609 3.115 50 30 JGEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009373806 124122816 /nfs/dbraw/zinc/12/28/16/124122816.db2.gz SSZCWXFLVOBMJC-AYWGPLOBSA-N 0 3 466.534 3.230 50 30 JGEAHN CCOc1ccc(/C=N/n2cnc3ccccc3c2=O)cc1CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000002945941 194175992 /nfs/dbraw/zinc/17/59/92/194175992.db2.gz ZHZVHMRKLZSBPA-VYYZKHBXSA-N 0 3 495.583 3.458 50 30 biogenic JGEAHN COc1cccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000102484482 130138472 /nfs/dbraw/zinc/13/84/72/130138472.db2.gz ZRCZFZVKZZTDOJ-HFEWCJDKSA-N 0 3 492.576 3.342 50 30 JGEAHN 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CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020219704 555715578 /nfs/dbraw/zinc/71/55/78/555715578.db2.gz CHZJUOFJYHRARG-JOCHJYFZSA-N 0 3 483.565 3.347 50 30 JGEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020229390 555719802 /nfs/dbraw/zinc/71/98/02/555719802.db2.gz IVBULGAPTCIAME-DEOSSOPVSA-N 0 3 496.560 3.395 50 30 JGEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1nc(-c3ccccc3)cs1)C2 ZINC000014540465 555830754 /nfs/dbraw/zinc/83/07/54/555830754.db2.gz OQGQWGQCPNZMHI-LJQANCHMSA-N 0 3 463.607 3.312 50 30 JGEAHN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000024147515 556124096 /nfs/dbraw/zinc/12/40/96/556124096.db2.gz HBMQXAGSUVTHPZ-NDEPHWFRSA-N 0 3 489.572 3.302 50 30 JGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000017145647 556225630 /nfs/dbraw/zinc/22/56/30/556225630.db2.gz JIUFUTDRZCZYSC-JOCHJYFZSA-N 0 3 454.523 3.161 50 30 biogenic JGEAHN 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CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020219706 555715411 /nfs/dbraw/zinc/71/54/11/555715411.db2.gz LCOYCISDPORLDN-OAQYLSRUSA-N 0 3 498.536 3.246 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1 ZINC000020219723 555715437 /nfs/dbraw/zinc/71/54/37/555715437.db2.gz RBLALUABROLTOK-QFIPXVFZSA-N 0 3 483.565 3.347 50 30 JGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1 ZINC000020219723 555715440 /nfs/dbraw/zinc/71/54/40/555715440.db2.gz RBLALUABROLTOK-QFIPXVFZSA-N 0 3 483.565 3.347 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1 ZINC000020292213 555761849 /nfs/dbraw/zinc/76/18/49/555761849.db2.gz KIEYXXMQBYHFQB-QFIPXVFZSA-N 0 3 452.507 3.084 50 30 JGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000020328980 555774811 /nfs/dbraw/zinc/77/48/11/555774811.db2.gz LETJFFNSOIBGHN-QHCPKHFHSA-N 0 3 465.550 3.054 50 30 JGEAHN 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COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 ZINC000009273846 525758196 /nfs/dbraw/zinc/75/81/96/525758196.db2.gz ZASUOJUXGVCOPD-MOBKVPTQSA-N 0 3 484.549 3.094 50 30 JGEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009045198 527175373 /nfs/dbraw/zinc/17/53/73/527175373.db2.gz CLLUWXKGLOEXPU-OAQYLSRUSA-N 0 3 463.494 3.081 50 30 JGEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Br)c1 ZINC000008742452 554645082 /nfs/dbraw/zinc/64/50/82/554645082.db2.gz DFOFVHLVWYUDBN-NHFXJNLRSA-N 0 3 487.350 3.204 50 30 JGEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000008905177 554799258 /nfs/dbraw/zinc/79/92/58/554799258.db2.gz CKPQOYJRPOOYPA-YDJIHCHBSA-N 0 3 489.366 3.450 50 30 JGEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000008922387 554819377 /nfs/dbraw/zinc/81/93/77/554819377.db2.gz BEAVVXXONJVHRW-ZHHPLPSFSA-N 0 3 468.550 3.476 50 30 JGEAHN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c1C ZINC000009007557 554860631 /nfs/dbraw/zinc/86/06/31/554860631.db2.gz SUCJNTGRCJTYRS-OAQYLSRUSA-N 0 3 471.529 3.477 50 30 JGEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cccc(Br)c1 ZINC000019880080 555525153 /nfs/dbraw/zinc/52/51/53/555525153.db2.gz ACFQFIVZXSGQFW-IBGZPJMESA-N 0 3 473.323 3.318 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1OC ZINC000019938581 555556911 /nfs/dbraw/zinc/55/69/11/555556911.db2.gz PEYHAZOQTZUSHM-QFIPXVFZSA-N 0 3 454.523 3.242 50 30 JGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000020191793 555693096 /nfs/dbraw/zinc/69/30/96/555693096.db2.gz OMRQFLAWMZWCSZ-NRFANRHFSA-N 0 3 469.494 3.142 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cccc(OC)c1 ZINC000020193196 555694653 /nfs/dbraw/zinc/69/46/53/555694653.db2.gz RQNVOHKLMWUPAU-JOCHJYFZSA-N 0 3 452.507 3.344 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000020218955 555713135 /nfs/dbraw/zinc/71/31/35/555713135.db2.gz KCSGLKNJPSHZCH-CHHLAKQQSA-N 0 3 452.507 3.386 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1F ZINC000020219170 555713155 /nfs/dbraw/zinc/71/31/55/555713155.db2.gz LTYYUCNIOYNYEI-OAQYLSRUSA-N 0 3 471.529 3.477 50 30 JGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(F)c1 ZINC000020219179 555713184 /nfs/dbraw/zinc/71/31/84/555713184.db2.gz HPKHLVZULOMVAF-NRFANRHFSA-N 0 3 471.529 3.477 50 30 JGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(F)c1 ZINC000020219179 555713189 /nfs/dbraw/zinc/71/31/89/555713189.db2.gz HPKHLVZULOMVAF-NRFANRHFSA-N 0 3 471.529 3.477 50 30 JGEAHN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020219332 555713807 /nfs/dbraw/zinc/71/38/07/555713807.db2.gz TUPHQQMJMNZALJ-QHCPKHFHSA-N 0 3 482.533 3.005 50 30 JGEAHN 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