smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000022276172 520329436 /nfs/dbraw/zinc/32/94/36/520329436.db2.gz MWRRWFMIYOISEZ-JOCHJYFZSA-N 0 3 440.515 4.063 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000013551288 520658284 /nfs/dbraw/zinc/65/82/84/520658284.db2.gz OKHUGMDUYNSBGZ-OAQYLSRUSA-N 0 3 442.943 4.269 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000013551288 520658295 /nfs/dbraw/zinc/65/82/95/520658295.db2.gz OKHUGMDUYNSBGZ-OAQYLSRUSA-N 0 3 442.943 4.269 50 30 IIEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(C)cc3)oc21 ZINC000009045563 524257296 /nfs/dbraw/zinc/25/72/96/524257296.db2.gz LTYATWVPUYAJOK-MOBKVPTQSA-N 0 3 448.519 4.123 50 30 IIEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H](C)c1ccc(C)c(C)c1 ZINC000032777109 556327926 /nfs/dbraw/zinc/32/79/26/556327926.db2.gz RBQBWFTUYMDTLQ-FQEVSTJZSA-N 0 3 441.645 4.079 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000019831062 556926491 /nfs/dbraw/zinc/92/64/91/556926491.db2.gz XETXDEDQPRBKSM-FQEVSTJZSA-N 0 3 430.907 4.399 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000019831062 556926493 /nfs/dbraw/zinc/92/64/93/556926493.db2.gz XETXDEDQPRBKSM-FQEVSTJZSA-N 0 3 430.907 4.399 50 30 IIEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020109461 556984516 /nfs/dbraw/zinc/98/45/16/556984516.db2.gz FYXLBNDNSUIMLA-NRFANRHFSA-N 0 3 442.943 4.269 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1 ZINC000020188481 556996070 /nfs/dbraw/zinc/99/60/70/556996070.db2.gz ZJNAPALOBYUUGJ-NRFANRHFSA-N 0 3 442.943 4.269 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1 ZINC000020188481 556996072 /nfs/dbraw/zinc/99/60/72/556996072.db2.gz ZJNAPALOBYUUGJ-NRFANRHFSA-N 0 3 442.943 4.269 50 30 IIEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020264579 557004299 /nfs/dbraw/zinc/00/42/99/557004299.db2.gz HBKLCOBZOBGYJC-JOCHJYFZSA-N 0 3 440.515 4.145 50 30 IIEAHN N#Cc1c(NC(=O)CCN2CCC[C@@H]2c2ccc3c(c2)OCCO3)sc2c1CCCC2 ZINC000014140678 557309511 /nfs/dbraw/zinc/30/95/11/557309511.db2.gz ZQPJCNMHSBCFKC-LJQANCHMSA-N 0 3 437.565 4.435 50 30 IIEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102928795 557410901 /nfs/dbraw/zinc/41/09/01/557410901.db2.gz QNBWWRKTQNGNBX-ZHHPLPSFSA-N 0 3 436.552 4.157 50 30 IIEAHN Cc1cccc(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 ZINC000252694764 569210971 /nfs/dbraw/zinc/21/09/71/569210971.db2.gz PRAKNMCMUCYNKL-RGJMUJPESA-N 0 3 438.612 4.031 50 30 biogenic IIEAHN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(CC)CC)cc1 ZINC000002428039 569302744 /nfs/dbraw/zinc/30/27/44/569302744.db2.gz BKJGKMLAQQAZCV-QHCPKHFHSA-N 0 3 432.520 4.245 50 30 IIEAHN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020233262 569357121 /nfs/dbraw/zinc/35/71/21/569357121.db2.gz AFAQVINQFPVGNX-HXUWFJFHSA-N 0 3 428.554 4.067 50 30 IIEAHN O=C(Cc1c[nH]c2ccccc12)N1CCC[C@@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309782 569392474 /nfs/dbraw/zinc/39/24/74/569392474.db2.gz NPTPDFSXKQAQFA-SANMLTNESA-N 0 3 442.567 4.345 50 30 biogenic IIEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000008738737 569472747 /nfs/dbraw/zinc/47/27/47/569472747.db2.gz ACMTZLQDRIAVSJ-LFVOPCPISA-N 0 3 433.335 4.367 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1OC ZINC000008900973 569484271 /nfs/dbraw/zinc/48/42/71/569484271.db2.gz JWKXRHJPCFRYDT-AYWGPLOBSA-N 0 3 448.519 4.205 50 30 IIEAHN C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000008902699 569484404 /nfs/dbraw/zinc/48/44/04/569484404.db2.gz OUVONPKZYAGRGL-MRJHHRETSA-N 0 3 440.565 4.076 50 30 IIEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008920227 569486498 /nfs/dbraw/zinc/48/64/98/569486498.db2.gz CJXKPDKXVFPYDA-NXLSWJSLSA-N 0 3 448.563 4.358 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1 ZINC000009271178 569517772 /nfs/dbraw/zinc/51/77/72/569517772.db2.gz ZJGNBUNTXKDGRF-AYWGPLOBSA-N 0 3 448.519 4.205 50 30 IIEAHN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000009412656 569531645 /nfs/dbraw/zinc/53/16/45/569531645.db2.gz HLUNKLHGKLCBHN-MZNJEOGPSA-N 0 3 448.563 4.273 50 30 IIEAHN COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1cccs1)N1CCC(C)CC1 ZINC000013000672 523846230 /nfs/dbraw/zinc/84/62/30/523846230.db2.gz TUPYTLNFCXRNFP-XLIONFOSSA-N 0 3 449.580 4.357 50 30 IIEAHN Cc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4ccc(C#CC(C)(C)O)cc4)C3)C2)c1 ZINC000012373258 524394769 /nfs/dbraw/zinc/39/47/69/524394769.db2.gz CLBVGSWOOJQMLW-MUUNZHRXSA-N 0 3 430.592 4.246 50 30 IIEAHN COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCCCC3)c3ccccc23)cc1OC ZINC000008430709 556170491 /nfs/dbraw/zinc/17/04/91/556170491.db2.gz RBEYGDNZDJTZAR-RSNBEDGSSA-N 0 3 448.563 4.401 50 30 IIEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1 ZINC000008817619 556218376 /nfs/dbraw/zinc/21/83/76/556218376.db2.gz JVWGGLHRUAUACY-QFIPXVFZSA-N 0 3 440.515 4.145 50 30 IIEAHN CCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000016247230 556594061 /nfs/dbraw/zinc/59/40/61/556594061.db2.gz FXLDZRULKUHODZ-QFIPXVFZSA-N 0 3 440.540 4.379 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000020081257 556978719 /nfs/dbraw/zinc/97/87/19/556978719.db2.gz UGGRLACPPQTAGY-HSZRJFAPSA-N 0 3 436.552 4.232 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000020081257 556978722 /nfs/dbraw/zinc/97/87/22/556978722.db2.gz UGGRLACPPQTAGY-HSZRJFAPSA-N 0 3 436.552 4.232 50 30 IIEAHN Cc1cccc(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 ZINC000105374976 557496731 /nfs/dbraw/zinc/49/67/31/557496731.db2.gz PRAKNMCMUCYNKL-YZEDZELWSA-N 0 3 438.612 4.031 50 30 biogenic IIEAHN CCc1occc1C(=O)NCCN(CCN1CCCCCC1)C(=O)c1ccoc1CC ZINC000328592042 569317185 /nfs/dbraw/zinc/31/71/85/569317185.db2.gz QKRIHDPWPORECZ-UHFFFAOYSA-N 0 3 429.561 4.320 50 30 IIEAHN CCOc1ccc(CC(=O)N2CCC[C@@]3(C2)Nc2cccnc2N=C3NC2CCCC2)cc1 ZINC000096309808 569392452 /nfs/dbraw/zinc/39/24/52/569392452.db2.gz YHOCLBUXTDFQBK-SANMLTNESA-N 0 3 447.583 4.263 50 30 biogenic IIEAHN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000230033210 569418218 /nfs/dbraw/zinc/41/82/18/569418218.db2.gz CDNPVAMMBPNUFP-BDTNDASRSA-N 0 3 429.863 4.263 50 30 IIEAHN Cc1cc2c(c3c1C(=O)/C(=C/c1cccnc1)O3)CN(C[C@@H]1CCCN3CCCC[C@H]13)CO2 ZINC000032502306 569461961 /nfs/dbraw/zinc/46/19/61/569461961.db2.gz DSLAGUKRSMICTB-OWMCGEEFSA-N 0 3 445.563 4.423 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000009012364 569496575 /nfs/dbraw/zinc/49/65/75/569496575.db2.gz SAFXJVRDUVHVCK-NHFXJNLRSA-N 0 3 430.907 4.243 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000009012364 569496576 /nfs/dbraw/zinc/49/65/76/569496576.db2.gz SAFXJVRDUVHVCK-NHFXJNLRSA-N 0 3 430.907 4.243 50 30 IIEAHN C=CCOC[C@@H](O)CN(Cc1c(-c2ccc(F)cc2)noc1N(CC)CC)CC1CC1 ZINC000036249746 518985796 /nfs/dbraw/zinc/98/57/96/518985796.db2.gz WZGORHHKOYYXGT-NRFANRHFSA-N 0 3 431.552 4.102 50 30 IIEAHN C=CCOc1ccccc1CN1CCC(c2nnc(SCc3ccncc3)n2C)CC1 ZINC000012726808 519070267 /nfs/dbraw/zinc/07/02/67/519070267.db2.gz VCBJWEKZCLIGSF-UHFFFAOYSA-N 0 3 435.597 4.447 50 30 IIEAHN CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccccc3C)CC2)C1=O ZINC000012166500 519341613 /nfs/dbraw/zinc/34/16/13/519341613.db2.gz HRMABPVRKJAAQL-MUUNZHRXSA-N 0 3 443.591 4.154 50 30 IIEAHN CCOc1cc(Br)c(CC(=O)C(C#N)c2nc(C)cc(C)n2)cc1OCC ZINC000095951451 520648405 /nfs/dbraw/zinc/64/84/05/520648405.db2.gz XMZJDWBEWWSBHH-OAHLLOKOSA-N 0 3 432.318 4.072 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000012528770 520874458 /nfs/dbraw/zinc/87/44/58/520874458.db2.gz USGHJFKBPIDFTK-JOCHJYFZSA-N 0 3 440.515 4.063 50 30 IIEAHN C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CC=C(c4ccc(F)cc4)CC3)C(=O)O[C@@H]1C2 ZINC000012863319 525345240 /nfs/dbraw/zinc/34/52/40/525345240.db2.gz MHXARIVPIJEABA-MOHLLJBMSA-N 0 3 425.544 4.442 50 30 biogenic IIEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccccc2[N+](=O)[O-])cc1 ZINC000013132494 526025332 /nfs/dbraw/zinc/02/53/32/526025332.db2.gz TZIHDAVWVYKGQS-OAQYLSRUSA-N 0 3 429.432 4.077 50 30 IIEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccs2)cc1 ZINC000016734883 556632838 /nfs/dbraw/zinc/63/28/38/556632838.db2.gz LHGWDAAIAKUKCU-NRFANRHFSA-N 0 3 440.565 4.233 50 30 IIEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Br)c1 ZINC000019884936 556938181 /nfs/dbraw/zinc/93/81/81/556938181.db2.gz HUWYDDITAHFTQR-KRWDZBQOSA-N 0 3 449.370 4.041 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000019928843 556946602 /nfs/dbraw/zinc/94/66/02/556946602.db2.gz ZQNMWFZMXLXSRU-HSZRJFAPSA-N 0 3 436.552 4.232 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000019957174 556954958 /nfs/dbraw/zinc/95/49/58/556954958.db2.gz YOBCQGMJFLPNNU-JOCHJYFZSA-N 0 3 440.515 4.063 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000019957174 556954961 /nfs/dbraw/zinc/95/49/61/556954961.db2.gz YOBCQGMJFLPNNU-JOCHJYFZSA-N 0 3 440.515 4.063 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1OC ZINC000020150056 556991187 /nfs/dbraw/zinc/99/11/87/556991187.db2.gz QADUBNRGOUJFOO-QHCPKHFHSA-N 0 3 448.519 4.362 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000102527238 557353689 /nfs/dbraw/zinc/35/36/89/557353689.db2.gz XDNOMQBVTCUUPR-ZHHPLPSFSA-N 0 3 436.552 4.076 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000102527238 557353691 /nfs/dbraw/zinc/35/36/91/557353691.db2.gz XDNOMQBVTCUUPR-ZHHPLPSFSA-N 0 3 436.552 4.076 50 30 IIEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000024102817 557395709 /nfs/dbraw/zinc/39/57/09/557395709.db2.gz QFTISLNDGMKICR-XMMPIXPASA-N 0 3 448.563 4.398 50 30 IIEAHN O=C(c1ccc(Cl)s1)C(C(=S)[N-]Cc1ccc2c(c1)OCO2)[n+]1ccccc1 ZINC000003320584 562934231 /nfs/dbraw/zinc/93/42/31/562934231.db2.gz RMUUGLCANQVMNZ-UHFFFAOYSA-O 0 3 431.946 4.146 50 30 IIEAHN Cc1sc(C2=C(N)N(C3CCN(Cc4ccccc4)CC3)CC2=O)nc1-c1ccccc1 ZINC000034770126 568738023 /nfs/dbraw/zinc/73/80/23/568738023.db2.gz FNIIHEHDGPROAM-UHFFFAOYSA-N 0 3 444.604 4.295 50 30 IIEAHN CC(C)(O)C#Cc1ccc(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)s1 ZINC000011934754 568821041 /nfs/dbraw/zinc/82/10/41/568821041.db2.gz OIDLWKJQEGTDJX-UHFFFAOYSA-N 0 3 442.600 4.318 50 30 IIEAHN COc1ccc(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)CN(C)CC3)cc1 ZINC000019889347 569331672 /nfs/dbraw/zinc/33/16/72/569331672.db2.gz FJDKVNLPVCZSAY-UHFFFAOYSA-N 0 3 444.560 4.348 50 30 IIEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020232252 569357138 /nfs/dbraw/zinc/35/71/38/569357138.db2.gz ZVPKMGFSDUGYKE-JOCHJYFZSA-N 0 3 438.524 4.073 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1 ZINC000009007879 569496231 /nfs/dbraw/zinc/49/62/31/569496231.db2.gz KYWJDSZNLHIZCW-MRJHHRETSA-N 0 3 442.943 4.112 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1 ZINC000009007879 569496232 /nfs/dbraw/zinc/49/62/32/569496232.db2.gz KYWJDSZNLHIZCW-MRJHHRETSA-N 0 3 442.943 4.112 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009065048 569499599 /nfs/dbraw/zinc/49/95/99/569499599.db2.gz BYSABKSGTDAHEV-YDJIHCHBSA-N 0 3 430.907 4.243 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009065048 569499600 /nfs/dbraw/zinc/49/96/00/569499600.db2.gz BYSABKSGTDAHEV-YDJIHCHBSA-N 0 3 430.907 4.243 50 30 IIEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009066341 569499864 /nfs/dbraw/zinc/49/98/64/569499864.db2.gz YCBLHGBNRPVCQY-ZHHPLPSFSA-N 0 3 436.552 4.157 50 30 IIEAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1 ZINC000245312622 569502903 /nfs/dbraw/zinc/50/29/03/569502903.db2.gz WNFITYMNYKCNAY-TZRRMPRUSA-N 0 3 439.471 4.008 50 30 IIEAHN CC(C)(O)C#Cc1ccc(CN2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)cc1 ZINC000012206590 519330677 /nfs/dbraw/zinc/33/06/77/519330677.db2.gz FIOFLGMCEYXYTM-UHFFFAOYSA-N 0 3 444.497 4.062 50 30 IIEAHN CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000055153586 521183392 /nfs/dbraw/zinc/18/33/92/521183392.db2.gz CMTNLHALUZTZAX-RUZDIDTESA-N 0 3 443.584 4.398 50 30 IIEAHN CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000055153125 521184206 /nfs/dbraw/zinc/18/42/06/521184206.db2.gz RHUUTPZJFVIJKQ-RUZDIDTESA-N 0 3 425.594 4.259 50 30 IIEAHN N#CC(C(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1 ZINC000051104431 526489713 /nfs/dbraw/zinc/48/97/13/526489713.db2.gz ZKQOWLYMBHLYLI-QKQONQEDSA-N 0 3 448.548 4.017 50 30 IIEAHN O=C1C[C@H](c2c(F)cccc2Cl)[C@@H](n2cncn2)C(=O)C1[C@H]1NCCc2ccccc21 ZINC000252427621 527031708 /nfs/dbraw/zinc/03/17/08/527031708.db2.gz ADLQZXHMGGBTEF-KBJGYGKASA-N 0 3 438.890 4.067 50 30 IIEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H](C)c1ccc(C)c(C)c1 ZINC000032777107 556327837 /nfs/dbraw/zinc/32/78/37/556327837.db2.gz RBQBWFTUYMDTLQ-HXUWFJFHSA-N 0 3 441.645 4.079 50 30 IIEAHN N#Cc1ccc(CCC(=O)N(C[C@H]2CCN(Cc3ccccc3)C2)CC(F)(F)F)cc1 ZINC000072304629 556548939 /nfs/dbraw/zinc/54/89/39/556548939.db2.gz GJRRHFWMLUNFRL-QFIPXVFZSA-N 0 3 429.486 4.404 50 30 IIEAHN CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000019938380 556952114 /nfs/dbraw/zinc/95/21/14/556952114.db2.gz RWRGLDIBMLRUBC-NRFANRHFSA-N 0 3 442.581 4.457 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000020079505 556978676 /nfs/dbraw/zinc/97/86/76/556978676.db2.gz ZFTHYUQXZGEVFP-QHCPKHFHSA-N 0 3 436.552 4.232 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000020079505 556978680 /nfs/dbraw/zinc/97/86/80/556978680.db2.gz ZFTHYUQXZGEVFP-QHCPKHFHSA-N 0 3 436.552 4.232 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(F)c1 ZINC000020132948 556987885 /nfs/dbraw/zinc/98/78/85/556987885.db2.gz YATTWUOZNIMHSR-JOCHJYFZSA-N 0 3 436.483 4.492 50 30 IIEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020192242 556996697 /nfs/dbraw/zinc/99/66/97/556996697.db2.gz YLDJCYHXKFOFLJ-QHCPKHFHSA-N 0 3 436.552 4.314 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000020265445 557004305 /nfs/dbraw/zinc/00/43/05/557004305.db2.gz LOEHMIQANHBYJP-HXUWFJFHSA-N 0 3 446.906 4.018 50 30 IIEAHN CCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000016247071 557147672 /nfs/dbraw/zinc/14/76/72/557147672.db2.gz ASNQLSJLSWMQIE-HSZRJFAPSA-N 0 3 436.552 4.232 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccs1 ZINC000102711002 557367572 /nfs/dbraw/zinc/36/75/72/557367572.db2.gz PRJOGRUXQYEVNQ-MRJHHRETSA-N 0 3 442.581 4.299 50 30 IIEAHN C#CCOC[C@H](O)CN(CCC(C)C)Cc1c(-c2ccccc2)noc1N(C)C(C)C ZINC000104999334 568624039 /nfs/dbraw/zinc/62/40/39/568624039.db2.gz CXSOETCBOVWZEO-JOCHJYFZSA-N 0 3 427.589 4.045 50 30 IIEAHN C=CCOc1cccc(C(=O)NC[C@H]2CCC3(CCN(Cc4ccccc4F)CC3)O2)c1 ZINC000011966331 568821083 /nfs/dbraw/zinc/82/10/83/568821083.db2.gz IAVOOKATAWQTPO-HSZRJFAPSA-N 0 3 438.543 4.334 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000020132589 569335435 /nfs/dbraw/zinc/33/54/35/569335435.db2.gz LNRRUDJNMACMDF-SFHVURJKSA-N 0 3 447.988 4.333 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2F)cc1 ZINC000020193444 569355910 /nfs/dbraw/zinc/35/59/10/569355910.db2.gz IKYVWUOYBWWPDQ-QFIPXVFZSA-N 0 3 440.515 4.145 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000008836703 569478186 /nfs/dbraw/zinc/47/81/86/569478186.db2.gz FOXBVIMSMLMKCS-JBCNATCCSA-N 0 3 442.943 4.112 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000008836703 569478187 /nfs/dbraw/zinc/47/81/87/569478187.db2.gz FOXBVIMSMLMKCS-JBCNATCCSA-N 0 3 442.943 4.112 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000009041387 569497587 /nfs/dbraw/zinc/49/75/87/569497587.db2.gz ZAKPYXVJGXPDBE-ZHHPLPSFSA-N 0 3 436.552 4.237 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000009041387 569497588 /nfs/dbraw/zinc/49/75/88/569497588.db2.gz ZAKPYXVJGXPDBE-ZHHPLPSFSA-N 0 3 436.552 4.237 50 30 IIEAHN C#CCOC[C@@H](O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308281 518295985 /nfs/dbraw/zinc/29/59/85/518295985.db2.gz FKEGEUDTRAAMTO-QFIPXVFZSA-N 0 3 433.552 4.102 50 30 IIEAHN C#CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C ZINC000036301588 518299529 /nfs/dbraw/zinc/29/95/29/518299529.db2.gz GOAQSCKSTUZBQG-QFIPXVFZSA-N 0 3 433.552 4.101 50 30 IIEAHN C#CCOC[C@H](O)CN(CCC(C)C)Cc1c(-c2ccc(F)cc2)noc1N(CC)CC ZINC000036249759 518307930 /nfs/dbraw/zinc/30/79/30/518307930.db2.gz QDKRBDZKKHYXGN-JOCHJYFZSA-N 0 3 445.579 4.186 50 30 IIEAHN CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000055153585 521358843 /nfs/dbraw/zinc/35/88/43/521358843.db2.gz CMTNLHALUZTZAX-VWLOTQADSA-N 0 3 443.584 4.398 50 30 IIEAHN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@H](c1cccs1)N1CCC(C)CC1 ZINC000013000667 523478802 /nfs/dbraw/zinc/47/88/02/523478802.db2.gz TUPYTLNFCXRNFP-FXAWDEMLSA-N 0 3 449.580 4.357 50 30 IIEAHN N#CC(C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ccccc2n1 ZINC000040150591 526489636 /nfs/dbraw/zinc/48/96/36/526489636.db2.gz HOWROCJUUVKKKX-JOCHJYFZSA-N 0 3 447.560 4.218 50 30 IIEAHN Cc1occc1-c1nnc(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)n1C ZINC000032865378 526798996 /nfs/dbraw/zinc/79/89/96/526798996.db2.gz JUHGXIDEGKCTCP-INIZCTEOSA-N 0 3 435.534 4.476 50 30 IIEAHN COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCCCC3)c3ccccc23)cc1OC ZINC000008430710 556170556 /nfs/dbraw/zinc/17/05/56/556170556.db2.gz RBEYGDNZDJTZAR-YUAYGMJFSA-N 0 3 448.563 4.401 50 30 IIEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(Cl)cc1F ZINC000032777020 556327636 /nfs/dbraw/zinc/32/76/36/556327636.db2.gz GRDVDINNMWACCK-UHFFFAOYSA-N 0 3 437.972 4.016 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1Cl ZINC000009008521 557130592 /nfs/dbraw/zinc/13/05/92/557130592.db2.gz TYTQMPTYUIHQAP-IBGZPJMESA-N 0 3 448.972 4.330 50 30 IIEAHN CCOc1cc(C=NNC(=N)N)cc(Br)c1OCc1cccc2ccccc21 ZINC000033362285 557135221 /nfs/dbraw/zinc/13/52/21/557135221.db2.gz DDPOZCJSIIBPRU-ROTLSHHCSA-N 0 3 441.329 4.397 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1Cl ZINC000102543923 557348654 /nfs/dbraw/zinc/34/86/54/557348654.db2.gz OKGVQKXDGDFSBJ-JBCNATCCSA-N 0 3 442.943 4.112 50 30 IIEAHN C=CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000024102814 557395692 /nfs/dbraw/zinc/39/56/92/557395692.db2.gz QFTISLNDGMKICR-DEOSSOPVSA-N 0 3 448.563 4.398 50 30 IIEAHN C=C[C@](C)(O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000105004525 557471377 /nfs/dbraw/zinc/47/13/77/557471377.db2.gz LCJOIPIYGOLCGS-DHLKQENFSA-N 0 3 442.625 4.210 50 30 IIEAHN C=CCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c(C)n1 ZINC000011667806 562978983 /nfs/dbraw/zinc/97/89/83/562978983.db2.gz QIHPVTLODPWASY-UHFFFAOYSA-N 0 3 431.540 4.416 50 30 IIEAHN CC(C)(O)C#Cc1ccc(CN2CCC[C@@H]3CN(C(=O)c4cccc(F)c4)CC[C@@H]32)cc1 ZINC000014953374 568827929 /nfs/dbraw/zinc/82/79/29/568827929.db2.gz QCLRMYPNSMHQSC-NOZRDPDXSA-N 0 3 434.555 4.075 50 30 IIEAHN CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(CN(CC)CC)cc2)cc1 ZINC000032922170 568895875 /nfs/dbraw/zinc/89/58/75/568895875.db2.gz MFPYMQCJLDVQAI-UHFFFAOYSA-N 0 3 437.540 4.031 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000020265013 569358663 /nfs/dbraw/zinc/35/86/63/569358663.db2.gz SSYCTKIXNMXAID-OAQYLSRUSA-N 0 3 442.943 4.187 50 30 IIEAHN O=C(CSc1ccccc1)N1CCC[C@@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309810 569392409 /nfs/dbraw/zinc/39/24/09/569392409.db2.gz XKRLTDSCFFSLJG-DEOSSOPVSA-N 0 3 435.597 4.414 50 30 biogenic IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000009046570 569498397 /nfs/dbraw/zinc/49/83/97/569498397.db2.gz QGXWGADOOMHTOJ-YDJIHCHBSA-N 0 3 430.907 4.243 50 30 IIEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009240084 569514634 /nfs/dbraw/zinc/51/46/34/569514634.db2.gz YCBLHGBNRPVCQY-AYWGPLOBSA-N 0 3 436.552 4.157 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Cl)c1 ZINC000009275513 569518415 /nfs/dbraw/zinc/51/84/15/569518415.db2.gz WOJANUTYNNVQMJ-JBCNATCCSA-N 0 3 426.944 4.412 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Cl)c1 ZINC000009275513 569518416 /nfs/dbraw/zinc/51/84/16/569518416.db2.gz WOJANUTYNNVQMJ-JBCNATCCSA-N 0 3 426.944 4.412 50 30 IIEAHN C=C(C)CN(CC)Cc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)ccc1OC ZINC000045796246 518599706 /nfs/dbraw/zinc/59/97/06/518599706.db2.gz IFHQLPZFIALOEH-ISKFKSNPSA-N 0 3 433.552 4.263 50 30 IIEAHN C=C(Cl)Cn1c2cc(SC)ccc2cc(CNC[C@H]2COc3ccccc3O2)c1=O ZINC000015003315 518652288 /nfs/dbraw/zinc/65/22/88/518652288.db2.gz WNVKWVWLTPPBBW-SFHVURJKSA-N 0 3 442.968 4.406 50 30 IIEAHN C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009043456 519046431 /nfs/dbraw/zinc/04/64/31/519046431.db2.gz YDZKPTJMOGNMAR-MRJHHRETSA-N 0 3 440.565 4.076 50 30 IIEAHN CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(C#CCCO)cc2)CC1 ZINC000012195750 520462842 /nfs/dbraw/zinc/46/28/42/520462842.db2.gz FOXGZRVFQLZWSB-UHFFFAOYSA-N 0 3 439.983 4.462 50 30 IIEAHN CC[C@@H](C)N(CCN1CC(=O)C(c2nc3ccccc3s2)=C1N)Cc1cccs1 ZINC000064838204 522090374 /nfs/dbraw/zinc/09/03/74/522090374.db2.gz FXXNOPKBXQOJIE-OAHLLOKOSA-N 0 3 426.611 4.171 50 30 IIEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1C ZINC000009008347 556240244 /nfs/dbraw/zinc/24/02/44/556240244.db2.gz ZHVXNNPFOWUZQC-NRFANRHFSA-N 0 3 442.581 4.375 50 30 IIEAHN Cc1occc1-c1nnc(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)n1C ZINC000032865377 556450444 /nfs/dbraw/zinc/45/04/44/556450444.db2.gz JUHGXIDEGKCTCP-MRXNPFEDSA-N 0 3 435.534 4.476 50 30 IIEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1C ZINC000016701291 556629767 /nfs/dbraw/zinc/62/97/67/556629767.db2.gz VSFRZZQMSRHLRO-QHCPKHFHSA-N 0 3 434.536 4.090 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1 ZINC000020149940 556990929 /nfs/dbraw/zinc/99/09/29/556990929.db2.gz LDJBPSUYTUBBMS-QFIPXVFZSA-N 0 3 436.483 4.492 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000102500933 557338215 /nfs/dbraw/zinc/33/82/15/557338215.db2.gz RYXZDHCYOUIFCU-JBCNATCCSA-N 0 3 442.943 4.030 50 30 IIEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000102528457 557354103 /nfs/dbraw/zinc/35/41/03/557354103.db2.gz IKQCVNXWKCFLNK-NHFXJNLRSA-N 0 3 441.597 4.257 50 30 IIEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)ccc1OC(C)C ZINC000102691486 557364321 /nfs/dbraw/zinc/36/43/21/557364321.db2.gz JELLMTWPGBFQKR-AYWGPLOBSA-N 0 3 436.552 4.156 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1Cl ZINC000102874444 557396533 /nfs/dbraw/zinc/39/65/33/557396533.db2.gz OIBGPXGLJCRTKR-WOOAAIBNSA-N 0 3 448.972 4.174 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1 ZINC000102857643 557399168 /nfs/dbraw/zinc/39/91/68/557399168.db2.gz OPTQMXJIXRFEFK-MOBKVPTQSA-N 0 3 436.483 4.335 50 30 IIEAHN COc1ccc(C(=O)/C=C\c2cn(C[C@@H](O)CN3CCCCC3)c3ccccc23)cc1OC ZINC000033532023 557408146 /nfs/dbraw/zinc/40/81/46/557408146.db2.gz RBEYGDNZDJTZAR-HLXJENQHSA-N 0 3 448.563 4.401 50 30 IIEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000102928793 557410723 /nfs/dbraw/zinc/41/07/23/557410723.db2.gz QNBWWRKTQNGNBX-AYWGPLOBSA-N 0 3 436.552 4.157 50 30 IIEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CC=C(c2ccc(F)cc2)CC1 ZINC000004073124 568760295 /nfs/dbraw/zinc/76/02/95/568760295.db2.gz MHXARIVPIJEABA-WCQONYCWSA-N 0 3 425.544 4.442 50 30 biogenic IIEAHN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1cccc(Cl)c1)C2 ZINC000014538308 568826333 /nfs/dbraw/zinc/82/63/33/568826333.db2.gz DFQYBRWSBXLYSH-HXUWFJFHSA-N 0 3 426.992 4.386 50 30 IIEAHN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1 ZINC000016750736 568830453 /nfs/dbraw/zinc/83/04/53/568830453.db2.gz OBVBFYISFICSMS-HSZRJFAPSA-N 0 3 432.520 4.163 50 30 IIEAHN Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000015859750 568847890 /nfs/dbraw/zinc/84/78/90/568847890.db2.gz SJBVJHGZTRKSMK-UHFFFAOYSA-N 0 3 426.320 4.317 50 30 IIEAHN CN(C)CCNc1nc(NCc2ccccc2)c(C#N)c2c1CN(Cc1ccccc1)CC2 ZINC000095478393 569373495 /nfs/dbraw/zinc/37/34/95/569373495.db2.gz LNWPLDDSKRDQLD-UHFFFAOYSA-N 0 3 440.595 4.097 50 30 IIEAHN COc1ccccc1CCC(=O)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309724 569392278 /nfs/dbraw/zinc/39/22/78/569392278.db2.gz ZUCAXFZLTQSWET-UHFFFAOYSA-N 0 3 447.583 4.263 50 30 biogenic IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000008903875 569484494 /nfs/dbraw/zinc/48/44/94/569484494.db2.gz NQWIOVHJKHTROI-JBCNATCCSA-N 0 3 442.581 4.299 50 30 IIEAHN CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000008920949 569486816 /nfs/dbraw/zinc/48/68/16/569486816.db2.gz NCJFEDFWGLDTQJ-AYWGPLOBSA-N 0 3 448.519 4.205 50 30 IIEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1c(C)cccc1CC ZINC000032777044 519176726 /nfs/dbraw/zinc/17/67/26/519176726.db2.gz FBPABJGTTCYMAY-UHFFFAOYSA-N 0 3 427.618 4.094 50 30 IIEAHN CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(Cc2ccc(C#CCCO)cc2)C1 ZINC000012713539 521354037 /nfs/dbraw/zinc/35/40/37/521354037.db2.gz FVQKTSWLELBTKQ-MHZLTWQESA-N 0 3 435.564 4.035 50 30 IIEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c1 ZINC000012416274 525783169 /nfs/dbraw/zinc/78/31/69/525783169.db2.gz OQYOZMIORSXUTK-IBGZPJMESA-N 0 3 449.334 4.142 50 30 IIEAHN O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2cc(C#CCO)cs2)CC1 ZINC000012703832 527312185 /nfs/dbraw/zinc/31/21/85/527312185.db2.gz CKCGCRFKRZILFV-UHFFFAOYSA-N 0 3 437.590 4.066 50 30 IIEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000018212830 556687132 /nfs/dbraw/zinc/68/71/32/556687132.db2.gz HBKLCOBZOBGYJC-QFIPXVFZSA-N 0 3 440.515 4.145 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1C ZINC000019928653 556946346 /nfs/dbraw/zinc/94/63/46/556946346.db2.gz LGKBLXYLMQMFNO-JOCHJYFZSA-N 0 3 440.515 4.063 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(F)cc1 ZINC000019956369 556954915 /nfs/dbraw/zinc/95/49/15/556954915.db2.gz WPJDCYQPHJWULN-JOCHJYFZSA-N 0 3 440.515 4.063 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(F)cc1 ZINC000019956369 556954917 /nfs/dbraw/zinc/95/49/17/556954917.db2.gz WPJDCYQPHJWULN-JOCHJYFZSA-N 0 3 440.515 4.063 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000020081254 556978621 /nfs/dbraw/zinc/97/86/21/556978621.db2.gz UGGRLACPPQTAGY-QHCPKHFHSA-N 0 3 436.552 4.232 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000020081254 556978625 /nfs/dbraw/zinc/97/86/25/556978625.db2.gz UGGRLACPPQTAGY-QHCPKHFHSA-N 0 3 436.552 4.232 50 30 IIEAHN CCCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000024192953 557139945 /nfs/dbraw/zinc/13/99/45/557139945.db2.gz JOZHGKFMJGNWSE-QHCPKHFHSA-N 0 3 448.519 4.362 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000102500924 557338242 /nfs/dbraw/zinc/33/82/42/557338242.db2.gz RYXZDHCYOUIFCU-MRJHHRETSA-N 0 3 442.943 4.030 50 30 IIEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000104202298 557453148 /nfs/dbraw/zinc/45/31/48/557453148.db2.gz ISQHPCCMMOKMHY-HVESIFNPSA-N 0 3 439.364 4.428 50 30 IIEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2)cc1 ZINC000016732302 568792762 /nfs/dbraw/zinc/79/27/62/568792762.db2.gz CVQGHAVBTFORBC-HSZRJFAPSA-N 0 3 434.536 4.172 50 30 IIEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2)cc1 ZINC000016732302 568792763 /nfs/dbraw/zinc/79/27/63/568792763.db2.gz CVQGHAVBTFORBC-HSZRJFAPSA-N 0 3 434.536 4.172 50 30 IIEAHN CN1CCc2nc(SCC(=O)OCc3ccccc3)c(C#N)c(-c3ccccc3)c2C1 ZINC000016382256 568886073 /nfs/dbraw/zinc/88/60/73/568886073.db2.gz YITACYVWEFBXDA-UHFFFAOYSA-N 0 3 429.545 4.444 50 30 IIEAHN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCn2c(C)ccc2C)CC1 ZINC000020057694 569332755 /nfs/dbraw/zinc/33/27/55/569332755.db2.gz TVSUHWZAKJUWMU-UHFFFAOYSA-N 0 3 440.595 4.471 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(Cl)c1 ZINC000020150203 569336321 /nfs/dbraw/zinc/33/63/21/569336321.db2.gz UQGCPDNZLCRCAA-SFHVURJKSA-N 0 3 447.988 4.333 50 30 IIEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccs3)oc21 ZINC000020219419 569356850 /nfs/dbraw/zinc/35/68/50/569356850.db2.gz IRKBCFCPCMYTFP-IBGZPJMESA-N 0 3 440.521 4.033 50 30 IIEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020231387 569356983 /nfs/dbraw/zinc/35/69/83/569356983.db2.gz RFOKUWWZVYKJAN-OAQYLSRUSA-N 0 3 440.565 4.233 50 30 IIEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Cl)c1 ZINC000008985969 569494814 /nfs/dbraw/zinc/49/48/14/569494814.db2.gz DXHZDIMQKNIVPX-JBCNATCCSA-N 0 3 438.911 4.460 50 30 IIEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(C)cc3)oc21 ZINC000009045557 569498103 /nfs/dbraw/zinc/49/81/03/569498103.db2.gz LTYATWVPUYAJOK-HOGKFDNTSA-N 0 3 448.519 4.123 50 30 IIEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000009071819 569500152 /nfs/dbraw/zinc/50/01/52/569500152.db2.gz IZYSHERZLXXOCM-AYWGPLOBSA-N 0 3 436.552 4.239 50 30 IIEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009071819 569500153 /nfs/dbraw/zinc/50/01/53/569500153.db2.gz IZYSHERZLXXOCM-AYWGPLOBSA-N 0 3 436.552 4.239 50 30 IIEAHN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000009234559 569513992 /nfs/dbraw/zinc/51/39/92/569513992.db2.gz CDNPVAMMBPNUFP-YPAWHYETSA-N 0 3 429.863 4.263 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1 ZINC000009275790 569518389 /nfs/dbraw/zinc/51/83/89/569518389.db2.gz BKZXOIHVPIXECV-MOBKVPTQSA-N 0 3 448.519 4.205 50 30 IIEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(OC)c(OC)cc5C4)[C@H]3C[C@@H]12 ZINC000035363915 518660585 /nfs/dbraw/zinc/66/05/85/518660585.db2.gz WTPYXBISXXLCCB-KBDYNSQWSA-N 0 3 425.569 4.376 50 30 biogenic IIEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000022276177 520328851 /nfs/dbraw/zinc/32/88/51/520328851.db2.gz MWRRWFMIYOISEZ-QFIPXVFZSA-N 0 3 440.515 4.063 50 30 IIEAHN Cc1cccc(CN2CCC[C@]3(CCN(C(=O)c4ccc(C#CC(C)(C)O)cc4)C3)C2)c1 ZINC000012373259 524397303 /nfs/dbraw/zinc/39/73/03/524397303.db2.gz CLBVGSWOOJQMLW-NDEPHWFRSA-N 0 3 430.592 4.246 50 30 IIEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1 ZINC000008817620 556218414 /nfs/dbraw/zinc/21/84/14/556218414.db2.gz JVWGGLHRUAUACY-JOCHJYFZSA-N 0 3 440.515 4.145 50 30 IIEAHN O=C(C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000008920246 556233166 /nfs/dbraw/zinc/23/31/66/556233166.db2.gz IAGWBBJYSXCSSE-QFIPXVFZSA-N 0 3 428.444 4.416 50 30 IIEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009009057 556240545 /nfs/dbraw/zinc/24/05/45/556240545.db2.gz MEEFBHGVWFJINP-JOCHJYFZSA-N 0 3 440.515 4.143 50 30 IIEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1 ZINC000009360356 556285681 /nfs/dbraw/zinc/28/56/81/556285681.db2.gz JGOOYDOMPYBCSU-FQEVSTJZSA-N 0 3 428.554 4.065 50 30 IIEAHN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccco2)nc1C ZINC000003643564 556601401 /nfs/dbraw/zinc/60/14/01/556601401.db2.gz JSUXDTGKBDHPHC-KRWDZBQOSA-N 0 3 448.456 4.244 50 30 IIEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000019938515 556952538 /nfs/dbraw/zinc/95/25/38/556952538.db2.gz YTADPCZAAVMHQD-DEOSSOPVSA-N 0 3 448.563 4.480 50 30 IIEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)c1 ZINC000019938515 556952543 /nfs/dbraw/zinc/95/25/43/556952543.db2.gz YTADPCZAAVMHQD-DEOSSOPVSA-N 0 3 448.563 4.480 50 30 IIEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000019938516 556952663 /nfs/dbraw/zinc/95/26/63/556952663.db2.gz YTADPCZAAVMHQD-XMMPIXPASA-N 0 3 448.563 4.480 50 30 IIEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)c1 ZINC000019938516 556952666 /nfs/dbraw/zinc/95/26/66/556952666.db2.gz YTADPCZAAVMHQD-XMMPIXPASA-N 0 3 448.563 4.480 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020029294 556968121 /nfs/dbraw/zinc/96/81/21/556968121.db2.gz LEHABFYQDXKERK-QHCPKHFHSA-N 0 3 436.552 4.349 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F ZINC000020132512 556987770 /nfs/dbraw/zinc/98/77/70/556987770.db2.gz DSLAFTKRLCBGKK-QFIPXVFZSA-N 0 3 436.483 4.492 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1OC ZINC000020192147 556996339 /nfs/dbraw/zinc/99/63/39/556996339.db2.gz ITFFSINLGAQSMU-NRFANRHFSA-N 0 3 442.943 4.269 50 30 IIEAHN CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000016247070 557147707 /nfs/dbraw/zinc/14/77/07/557147707.db2.gz ASNQLSJLSWMQIE-QHCPKHFHSA-N 0 3 436.552 4.232 50 30 IIEAHN Cc1cc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)ccc1OCC(C)C ZINC000102175603 557314302 /nfs/dbraw/zinc/31/43/02/557314302.db2.gz COPGVQXULAJAAS-MRJHHRETSA-N 0 3 442.581 4.075 50 30 IIEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000102528465 557354072 /nfs/dbraw/zinc/35/40/72/557354072.db2.gz IKQCVNXWKCFLNK-YDJIHCHBSA-N 0 3 441.597 4.257 50 30 IIEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)ccc1OC(C)C ZINC000102691492 557364142 /nfs/dbraw/zinc/36/41/42/557364142.db2.gz JELLMTWPGBFQKR-ZHHPLPSFSA-N 0 3 436.552 4.156 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1 ZINC000102857640 557399099 /nfs/dbraw/zinc/39/90/99/557399099.db2.gz OPTQMXJIXRFEFK-HOGKFDNTSA-N 0 3 436.483 4.335 50 30 IIEAHN O=C(C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102879684 557407410 /nfs/dbraw/zinc/40/74/10/557407410.db2.gz PQSPVEJNFNDEFJ-RKKARLDVSA-N 0 3 428.444 4.259 50 30 IIEAHN O=C(N=C(NCc1ccncc1)Nc1ccccc1)c1ccc(CN2CCCCC2)cc1 ZINC000045940083 557548681 /nfs/dbraw/zinc/54/86/81/557548681.db2.gz CQNOSBPNSGAKLA-UHFFFAOYSA-N 0 3 427.552 4.466 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@H]1c1ccc(OC)cc1 ZINC000016731147 568792533 /nfs/dbraw/zinc/79/25/33/568792533.db2.gz DEODPEUSHPCOIF-QFIPXVFZSA-N 0 3 440.515 4.063 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(C)c(F)c2)[C@@H]1c1ccc(OC)cc1 ZINC000016731147 568792534 /nfs/dbraw/zinc/79/25/34/568792534.db2.gz DEODPEUSHPCOIF-QFIPXVFZSA-N 0 3 440.515 4.063 50 30 IIEAHN C#CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@@H](C)CC ZINC000169678914 568990171 /nfs/dbraw/zinc/99/01/71/568990171.db2.gz XKQMEADLIKYDSS-JTHBVZDNSA-N 0 3 447.579 4.491 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020219459 569356790 /nfs/dbraw/zinc/35/67/90/569356790.db2.gz IUDUWMWVNWGZJC-QFIPXVFZSA-N 0 3 440.540 4.295 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020219460 569356858 /nfs/dbraw/zinc/35/68/58/569356858.db2.gz IUDUWMWVNWGZJC-JOCHJYFZSA-N 0 3 440.540 4.295 50 30 IIEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000020228425 569356935 /nfs/dbraw/zinc/35/69/35/569356935.db2.gz GDVNWEDDUZDHFQ-QHCPKHFHSA-N 0 3 436.552 4.396 50 30 IIEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020228425 569356936 /nfs/dbraw/zinc/35/69/36/569356936.db2.gz GDVNWEDDUZDHFQ-QHCPKHFHSA-N 0 3 436.552 4.396 50 30 IIEAHN CN1CCc2nc(SCC(=O)Nc3ccc(F)cc3)c(C#N)c(-c3ccccc3)c2C1 ZINC000020230592 569356998 /nfs/dbraw/zinc/35/69/98/569356998.db2.gz JMYGYFXUCQXKBL-UHFFFAOYSA-N 0 3 432.524 4.478 50 30 IIEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c1 ZINC000020231902 569357144 /nfs/dbraw/zinc/35/71/44/569357144.db2.gz OQYOZMIORSXUTK-LJQANCHMSA-N 0 3 449.334 4.142 50 30 IIEAHN CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000009177955 569509800 /nfs/dbraw/zinc/50/98/00/569509800.db2.gz FMXRKEAASYACGF-MRJHHRETSA-N 0 3 442.581 4.300 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(OC)cc1 ZINC000009232843 569513799 /nfs/dbraw/zinc/51/37/99/569513799.db2.gz XZXBXTYDFQGRHN-ZHHPLPSFSA-N 0 3 448.519 4.205 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000009270647 569517660 /nfs/dbraw/zinc/51/76/60/569517660.db2.gz CXXJNWNDOWNBII-MOBKVPTQSA-N 0 3 440.540 4.139 50 30 IIEAHN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000009308345 569521470 /nfs/dbraw/zinc/52/14/70/569521470.db2.gz KYALBPLGYULVJR-YPAWHYETSA-N 0 3 429.863 4.263 50 30 IIEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000009339559 569523778 /nfs/dbraw/zinc/52/37/78/569523778.db2.gz DNOFLEWNEFCVSN-AYWGPLOBSA-N 0 3 434.536 4.015 50 30 IIEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009339559 569523779 /nfs/dbraw/zinc/52/37/79/569523779.db2.gz DNOFLEWNEFCVSN-AYWGPLOBSA-N 0 3 434.536 4.015 50 30 IIEAHN C=C(C)[C@@H]1CC=C(CN2CCC(Oc3cc(OC)ccc3C(=O)NCCOC)CC2)CC1 ZINC000012715730 518643157 /nfs/dbraw/zinc/64/31/57/518643157.db2.gz AACSUCVUEFINAF-OAQYLSRUSA-N 0 3 442.600 4.217 50 30 IIEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1 ZINC000008856414 556227490 /nfs/dbraw/zinc/22/74/90/556227490.db2.gz ZJBFJINBZDWCKS-JOCHJYFZSA-N 0 3 440.515 4.143 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000017123750 556668651 /nfs/dbraw/zinc/66/86/51/556668651.db2.gz FKUFAUKJOSGBND-OAQYLSRUSA-N 0 3 442.943 4.187 50 30 IIEAHN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019929343 556947658 /nfs/dbraw/zinc/94/76/58/556947658.db2.gz LEMFMPLQECVLNV-QHCPKHFHSA-N 0 3 436.552 4.096 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccs1 ZINC000020057256 556975005 /nfs/dbraw/zinc/97/50/05/556975005.db2.gz WZWPQWBAUHMPKX-NRFANRHFSA-N 0 3 442.581 4.455 50 30 IIEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000101314112 557272488 /nfs/dbraw/zinc/27/24/88/557272488.db2.gz OUVONPKZYAGRGL-JBCNATCCSA-N 0 3 440.565 4.076 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl ZINC000102523113 557352852 /nfs/dbraw/zinc/35/28/52/557352852.db2.gz GHAUOJSZMQXZSX-NHFXJNLRSA-N 0 3 446.931 4.014 50 30 IIEAHN Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1 ZINC000102726520 557370009 /nfs/dbraw/zinc/37/00/09/557370009.db2.gz GLJVNQYIUZDVAB-AYWGPLOBSA-N 0 3 436.552 4.156 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccco2)cc1Cl ZINC000020168582 568836876 /nfs/dbraw/zinc/83/68/76/568836876.db2.gz YAAWMOLBNGLVIY-HXUWFJFHSA-N 0 3 446.931 4.252 50 30 IIEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020230721 569356986 /nfs/dbraw/zinc/35/69/86/569356986.db2.gz WSKAHVNYVUUKOZ-QHCPKHFHSA-N 0 3 434.536 4.172 50 30 IIEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)c1 ZINC000020230721 569356988 /nfs/dbraw/zinc/35/69/88/569356988.db2.gz WSKAHVNYVUUKOZ-QHCPKHFHSA-N 0 3 434.536 4.172 50 30 IIEAHN CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020264794 569358495 /nfs/dbraw/zinc/35/84/95/569358495.db2.gz PNWPZGXSNTWOIB-NRFANRHFSA-N 0 3 442.581 4.457 50 30 IIEAHN O=C(CSc1ccccc1)N1CCC[C@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309809 569392477 /nfs/dbraw/zinc/39/24/77/569392477.db2.gz XKRLTDSCFFSLJG-XMMPIXPASA-N 0 3 435.597 4.414 50 30 biogenic IIEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009186479 569510201 /nfs/dbraw/zinc/51/02/01/569510201.db2.gz OTHPRVGTQFYIBQ-JOCHJYFZSA-N 0 3 440.515 4.145 50 30 IIEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)cc1 ZINC000009235047 569514046 /nfs/dbraw/zinc/51/40/46/569514046.db2.gz STMQJKIHAYPYEC-MRJHHRETSA-N 0 3 438.911 4.460 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000009302139 523369294 /nfs/dbraw/zinc/36/92/94/523369294.db2.gz DIGKNTCAQVPERH-JBCNATCCSA-N 0 3 442.943 4.030 50 30 IIEAHN Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1 ZINC000013569907 525354194 /nfs/dbraw/zinc/35/41/94/525354194.db2.gz ZMBBJEACTPDORP-HSZRJFAPSA-N 0 3 436.552 4.312 50 30 IIEAHN O=C1C[C@H](c2c(F)cccc2Cl)[C@H](n2cncn2)C(=O)C1[C@@H]1NCCc2ccccc21 ZINC000013598823 527031555 /nfs/dbraw/zinc/03/15/55/527031555.db2.gz ADLQZXHMGGBTEF-RTOPAQNCSA-N 0 3 438.890 4.067 50 30 IIEAHN C=CCNC(=O)[C@@H]1C[C@@H](c2ccc(F)c(C)c2)CN(Cc2cc(OC)cc(OC)c2)C1 ZINC000034716842 555866383 /nfs/dbraw/zinc/86/63/83/555866383.db2.gz KGIYXPNGFMGHNB-NHCUHLMSSA-N 0 3 426.532 4.059 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl ZINC000008836126 556225959 /nfs/dbraw/zinc/22/59/59/556225959.db2.gz KJXZMGDDQSIRJQ-FQEVSTJZSA-N 0 3 446.931 4.170 50 30 IIEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000032776993 556327137 /nfs/dbraw/zinc/32/71/37/556327137.db2.gz DBHFOLJCYNWFFU-UHFFFAOYSA-N 0 3 434.009 4.185 50 30 IIEAHN N#Cc1c(NC(=O)CCN2CCC[C@H]2c2ccc3c(c2)OCCO3)sc2c1CCCC2 ZINC000014140680 557309560 /nfs/dbraw/zinc/30/95/60/557309560.db2.gz ZQPJCNMHSBCFKC-IBGZPJMESA-N 0 3 437.565 4.435 50 30 IIEAHN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN[C@H](C)c2ccc3c(c2)CCCC3)c1C#N ZINC000014165264 557312491 /nfs/dbraw/zinc/31/24/91/557312491.db2.gz BHCKVAFRQICGSI-WZONZLPQSA-N 0 3 434.584 4.324 50 30 IIEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1C ZINC000102932407 557413136 /nfs/dbraw/zinc/41/31/36/557413136.db2.gz VROUSIXTFHYMBU-MRJHHRETSA-N 0 3 442.581 4.219 50 30 IIEAHN CC(C)(O)C#Cc1ccc(CN2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000012037466 568821564 /nfs/dbraw/zinc/82/15/64/568821564.db2.gz SRRQEPSWCJWXBI-UHFFFAOYSA-N 0 3 444.497 4.062 50 30 IIEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000020132708 569335430 /nfs/dbraw/zinc/33/54/30/569335430.db2.gz VNCOMFULNAQOGV-HSZRJFAPSA-N 0 3 436.552 4.349 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000020190298 569355642 /nfs/dbraw/zinc/35/56/42/569355642.db2.gz WDLXGGYJSQQKPC-OAQYLSRUSA-N 0 3 442.943 4.269 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000020190298 569355643 /nfs/dbraw/zinc/35/56/43/569355643.db2.gz WDLXGGYJSQQKPC-OAQYLSRUSA-N 0 3 442.943 4.269 50 30 IIEAHN COc1cccc(NC(=O)N2CCC[C@@]3(C2)Nc2cccnc2N=C3NC2CCCC2)c1 ZINC000096309828 569392421 /nfs/dbraw/zinc/39/24/21/569392421.db2.gz ZAWDHZKTHOWXRB-DEOSSOPVSA-N 0 3 434.544 4.335 50 30 biogenic IIEAHN Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)C[C@H]2C)c1 ZINC000059415270 569461326 /nfs/dbraw/zinc/46/13/26/569461326.db2.gz PRAKNMCMUCYNKL-ZTAZMSOLSA-N 0 3 438.612 4.031 50 30 biogenic IIEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000008818062 569476923 /nfs/dbraw/zinc/47/69/23/569476923.db2.gz LJAJTLHQQMKVTD-NXLSWJSLSA-N 0 3 448.563 4.323 50 30 IIEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)c1 ZINC000008818062 569476924 /nfs/dbraw/zinc/47/69/24/569476924.db2.gz LJAJTLHQQMKVTD-NXLSWJSLSA-N 0 3 448.563 4.323 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000008836705 569478129 /nfs/dbraw/zinc/47/81/29/569478129.db2.gz FOXBVIMSMLMKCS-MRJHHRETSA-N 0 3 442.943 4.112 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000008836705 569478130 /nfs/dbraw/zinc/47/81/30/569478130.db2.gz FOXBVIMSMLMKCS-MRJHHRETSA-N 0 3 442.943 4.112 50 30 IIEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Cl)c1 ZINC000008985974 569494837 /nfs/dbraw/zinc/49/48/37/569494837.db2.gz DXHZDIMQKNIVPX-MRJHHRETSA-N 0 3 438.911 4.460 50 30 IIEAHN CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000009177952 569509766 /nfs/dbraw/zinc/50/97/66/569509766.db2.gz FMXRKEAASYACGF-JBCNATCCSA-N 0 3 442.581 4.300 50 30 IIEAHN C=CCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 ZINC000010233149 569579469 /nfs/dbraw/zinc/57/94/69/569579469.db2.gz KCOHZPZNNSTWMN-DEOSSOPVSA-N 0 3 446.547 4.472 50 30 IIEAHN C=CCC(O)(CC=C)CNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 ZINC000012386509 518687714 /nfs/dbraw/zinc/68/77/14/518687714.db2.gz BRGJAHJKMVXYEI-UHFFFAOYSA-N 0 3 448.607 4.386 50 30 IIEAHN O=C1C[C@H](c2c(F)cccc2Cl)[C@H](n2cncn2)C(=O)C1[C@H]1NCCc2ccccc21 ZINC000013598825 527032051 /nfs/dbraw/zinc/03/20/51/527032051.db2.gz ADLQZXHMGGBTEF-YDFBLROQSA-N 0 3 438.890 4.067 50 30 IIEAHN CCOc1cc(CN[C@@H](C)c2ccccc2)cc(I)c1OCC#N ZINC000002885168 555857807 /nfs/dbraw/zinc/85/78/07/555857807.db2.gz OXZHOBVDFXWJRT-AWEZNQCLSA-N 0 3 436.293 4.443 50 30 IIEAHN Cc1cc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)ccc1OCC(C)C ZINC000009302011 556275895 /nfs/dbraw/zinc/27/58/95/556275895.db2.gz YFAHFVPSTPKBIE-NRFANRHFSA-N 0 3 442.581 4.231 50 30 IIEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cccc(C(C)C)c1 ZINC000032858404 556434812 /nfs/dbraw/zinc/43/48/12/556434812.db2.gz YAILYPBRFJPJKC-UHFFFAOYSA-N 0 3 427.618 4.347 50 30 IIEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1 ZINC000016732512 556631986 /nfs/dbraw/zinc/63/19/86/556631986.db2.gz XBMGDTSATKREHQ-XMMPIXPASA-N 0 3 448.563 4.480 50 30 IIEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1 ZINC000016732512 556631988 /nfs/dbraw/zinc/63/19/88/556631988.db2.gz XBMGDTSATKREHQ-XMMPIXPASA-N 0 3 448.563 4.480 50 30 IIEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Br)c1 ZINC000019884938 556938351 /nfs/dbraw/zinc/93/83/51/556938351.db2.gz HUWYDDITAHFTQR-QGZVFWFLSA-N 0 3 449.370 4.041 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000019928846 556946614 /nfs/dbraw/zinc/94/66/14/556946614.db2.gz ZQNMWFZMXLXSRU-QHCPKHFHSA-N 0 3 436.552 4.232 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1F ZINC000020132516 556987702 /nfs/dbraw/zinc/98/77/02/556987702.db2.gz DSLAFTKRLCBGKK-JOCHJYFZSA-N 0 3 436.483 4.492 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(F)c1 ZINC000020132944 556987797 /nfs/dbraw/zinc/98/77/97/556987797.db2.gz YATTWUOZNIMHSR-QFIPXVFZSA-N 0 3 436.483 4.492 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020230963 557001740 /nfs/dbraw/zinc/00/17/40/557001740.db2.gz URVCHKDFKXQYDU-QHCPKHFHSA-N 0 3 436.552 4.394 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020230963 557001743 /nfs/dbraw/zinc/00/17/43/557001743.db2.gz URVCHKDFKXQYDU-QHCPKHFHSA-N 0 3 436.552 4.394 50 30 IIEAHN O=C1C[C@@H](c2c(F)cccc2Cl)[C@H](n2cncn2)C(=O)C1[C@H]1NCCc2ccccc21 ZINC000020405839 557013909 /nfs/dbraw/zinc/01/39/09/557013909.db2.gz ADLQZXHMGGBTEF-RXYZOABWSA-N 0 3 438.890 4.067 50 30 IIEAHN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1 ZINC000102170060 557313935 /nfs/dbraw/zinc/31/39/35/557313935.db2.gz GYFHQHTZZPLBBT-AYWGPLOBSA-N 0 3 436.552 4.095 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1Cl ZINC000102543917 557348726 /nfs/dbraw/zinc/34/87/26/557348726.db2.gz OKGVQKXDGDFSBJ-MRJHHRETSA-N 0 3 442.943 4.112 50 30 IIEAHN Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1 ZINC000102726522 557369869 /nfs/dbraw/zinc/36/98/69/557369869.db2.gz GLJVNQYIUZDVAB-ZHHPLPSFSA-N 0 3 436.552 4.156 50 30 IIEAHN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000102735106 557372406 /nfs/dbraw/zinc/37/24/06/557372406.db2.gz DQSWCOQEVIDKDJ-VAGBDARLSA-N 0 3 448.563 4.117 50 30 IIEAHN C#CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@H](C)CC ZINC000105006827 557471654 /nfs/dbraw/zinc/47/16/54/557471654.db2.gz XKQMEADLIKYDSS-FYYLOGMGSA-N 0 3 447.579 4.491 50 30 IIEAHN O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccccc3C#Cc3ccccc3)N3CCC[C@@]123 ZINC000012306566 562981050 /nfs/dbraw/zinc/98/10/50/562981050.db2.gz BVZMDKSFUGHPNM-RWPDHJIBSA-N 0 3 433.555 4.419 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccco2)cc1Cl ZINC000020168585 568836855 /nfs/dbraw/zinc/83/68/55/568836855.db2.gz YAAWMOLBNGLVIY-FQEVSTJZSA-N 0 3 446.931 4.252 50 30 IIEAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1 ZINC000137886313 568894488 /nfs/dbraw/zinc/89/44/88/568894488.db2.gz WNFITYMNYKCNAY-KMDXXIMOSA-N 0 3 439.471 4.008 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(Cl)c1 ZINC000020150204 569336338 /nfs/dbraw/zinc/33/63/38/569336338.db2.gz UQGCPDNZLCRCAA-GOSISDBHSA-N 0 3 447.988 4.333 50 30 IIEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000020230209 569356939 /nfs/dbraw/zinc/35/69/39/569356939.db2.gz CJBWBRZCNCLRRP-QHCPKHFHSA-N 0 3 434.536 4.172 50 30 IIEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020230209 569356940 /nfs/dbraw/zinc/35/69/40/569356940.db2.gz CJBWBRZCNCLRRP-QHCPKHFHSA-N 0 3 434.536 4.172 50 30 IIEAHN CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020264797 569358536 /nfs/dbraw/zinc/35/85/36/569358536.db2.gz PNWPZGXSNTWOIB-OAQYLSRUSA-N 0 3 442.581 4.457 50 30 IIEAHN CCc1cccc(C)c1-n1cc(O)c(-c2nc(-c3ccc(OC)c(OC)c3)cs2)c1N ZINC000003425337 569450534 /nfs/dbraw/zinc/45/05/34/569450534.db2.gz FPVRHBQKBXIUAC-UHFFFAOYSA-N 0 3 435.549 4.415 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000009046571 569498389 /nfs/dbraw/zinc/49/83/89/569498389.db2.gz QGXWGADOOMHTOJ-NHFXJNLRSA-N 0 3 430.907 4.243 50 30 IIEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1 ZINC000009243831 569515034 /nfs/dbraw/zinc/51/50/34/569515034.db2.gz QVQMMMYKJOTNCT-HSZRJFAPSA-N 0 3 436.552 4.396 50 30 IIEAHN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000009357000 569525553 /nfs/dbraw/zinc/52/55/53/569525553.db2.gz OKRLEJBKTYBITO-QFIPXVFZSA-N 0 3 440.515 4.000 50 30 IIEAHN C#CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C(C)C ZINC000036316032 518299468 /nfs/dbraw/zinc/29/94/68/518299468.db2.gz VPQMLOQTIWYRIS-QHCPKHFHSA-N 0 3 447.579 4.409 50 30 IIEAHN CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(Cc2ccc(C#CCCO)cc2)C1 ZINC000012713535 521180738 /nfs/dbraw/zinc/18/07/38/521180738.db2.gz FVQKTSWLELBTKQ-HHHXNRCGSA-N 0 3 435.564 4.035 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000013563398 523550242 /nfs/dbraw/zinc/55/02/42/523550242.db2.gz MDEKALWZJDTHQG-OAQYLSRUSA-N 0 3 442.943 4.187 50 30 IIEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccccc2[N+](=O)[O-])cc1 ZINC000013132495 526023589 /nfs/dbraw/zinc/02/35/89/526023589.db2.gz TZIHDAVWVYKGQS-NRFANRHFSA-N 0 3 429.432 4.077 50 30 IIEAHN N#CC(C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ccccc2n1 ZINC000040150592 526504459 /nfs/dbraw/zinc/50/44/59/526504459.db2.gz HOWROCJUUVKKKX-QFIPXVFZSA-N 0 3 447.560 4.218 50 30 IIEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)ccc1OC(C)C ZINC000008744138 556208479 /nfs/dbraw/zinc/20/84/79/556208479.db2.gz GTOSMQGYTNNGIH-HSZRJFAPSA-N 0 3 436.552 4.312 50 30 IIEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000008838046 556226425 /nfs/dbraw/zinc/22/64/25/556226425.db2.gz ZDNCDMXSWMMSRR-HSZRJFAPSA-N 0 3 434.536 4.090 50 30 IIEAHN CCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000016247232 556593979 /nfs/dbraw/zinc/59/39/79/556593979.db2.gz FXLDZRULKUHODZ-JOCHJYFZSA-N 0 3 440.540 4.379 50 30 IIEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)cc1Cl ZINC000016733197 556632253 /nfs/dbraw/zinc/63/22/53/556632253.db2.gz BHNQTNACKWDNCD-FQEVSTJZSA-N 0 3 446.906 4.018 50 30 IIEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c(C)c1 ZINC000019928901 556946869 /nfs/dbraw/zinc/94/68/69/556946869.db2.gz MVYHXFGWGKHFHS-HSZRJFAPSA-N 0 3 436.552 4.314 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000019957169 556954931 /nfs/dbraw/zinc/95/49/31/556954931.db2.gz YOBCQGMJFLPNNU-QFIPXVFZSA-N 0 3 440.515 4.063 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000019957169 556954934 /nfs/dbraw/zinc/95/49/34/556954934.db2.gz YOBCQGMJFLPNNU-QFIPXVFZSA-N 0 3 440.515 4.063 50 30 IIEAHN Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020057701 556975080 /nfs/dbraw/zinc/97/50/80/556975080.db2.gz DVABCSVUZZIKBB-QHCPKHFHSA-N 0 3 436.552 4.312 50 30 IIEAHN O=C(c1[nH]nc2ccccc21)N1CCC[C@@]2(C1)Nc1ccccc1NC2=NC1CCCC1 ZINC000097087108 556983248 /nfs/dbraw/zinc/98/32/48/556983248.db2.gz BYPPVBULENDLIK-VWLOTQADSA-N 0 3 428.540 4.416 50 30 IIEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020192687 556996624 /nfs/dbraw/zinc/99/66/24/556996624.db2.gz JAFZOOLCAWKTAJ-JOCHJYFZSA-N 0 3 440.515 4.145 50 30 IIEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000101314024 557272452 /nfs/dbraw/zinc/27/24/52/557272452.db2.gz BBZXKKPLMYYQIG-ZHHPLPSFSA-N 0 3 434.536 4.015 50 30 IIEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)c1 ZINC000101314024 557272453 /nfs/dbraw/zinc/27/24/53/557272453.db2.gz BBZXKKPLMYYQIG-ZHHPLPSFSA-N 0 3 434.536 4.015 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000102527245 557353794 /nfs/dbraw/zinc/35/37/94/557353794.db2.gz XDNOMQBVTCUUPR-AYWGPLOBSA-N 0 3 436.552 4.076 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000102527245 557353795 /nfs/dbraw/zinc/35/37/95/557353795.db2.gz XDNOMQBVTCUUPR-AYWGPLOBSA-N 0 3 436.552 4.076 50 30 IIEAHN C=C(C)CN(CC)Cc1cc([C@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)ccc1OC ZINC000101250727 568853670 /nfs/dbraw/zinc/85/36/70/568853670.db2.gz IFHQLPZFIALOEH-LADGPHEKSA-N 0 3 433.552 4.263 50 30 IIEAHN CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020133707 569335563 /nfs/dbraw/zinc/33/55/63/569335563.db2.gz CWAYJLSAQWPHIG-HSZRJFAPSA-N 0 3 448.519 4.362 50 30 IIEAHN CO/N=C/c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000020219038 569356845 /nfs/dbraw/zinc/35/68/45/569356845.db2.gz SIVYXHRPJCLESR-LGUFXXKBSA-N 0 3 430.508 4.487 50 30 IIEAHN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020233257 569357136 /nfs/dbraw/zinc/35/71/36/569357136.db2.gz AFAQVINQFPVGNX-FQEVSTJZSA-N 0 3 428.554 4.067 50 30 IIEAHN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000230037859 569418307 /nfs/dbraw/zinc/41/83/07/569418307.db2.gz KYALBPLGYULVJR-BDTNDASRSA-N 0 3 429.863 4.263 50 30 IIEAHN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000230037859 569418308 /nfs/dbraw/zinc/41/83/08/569418308.db2.gz KYALBPLGYULVJR-BDTNDASRSA-N 0 3 429.863 4.263 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009339549 569523807 /nfs/dbraw/zinc/52/38/07/569523807.db2.gz GNALZYXEYCQISC-MRJHHRETSA-N 0 3 442.943 4.112 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009339549 569523808 /nfs/dbraw/zinc/52/38/08/569523808.db2.gz GNALZYXEYCQISC-MRJHHRETSA-N 0 3 442.943 4.112 50 30 IIEAHN C#Cc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)cc1 ZINC000012320333 518359791 /nfs/dbraw/zinc/35/97/91/518359791.db2.gz KWPJMTWVTBRKAI-UHFFFAOYSA-N 0 3 425.532 4.036 50 30 IIEAHN C=C[C@@](C)(O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036310243 519297308 /nfs/dbraw/zinc/29/73/08/519297308.db2.gz LCJOIPIYGOLCGS-WIOPSUGQSA-N 0 3 442.625 4.210 50 30 IIEAHN CC[C@H](C)N(CCN1CC(=O)C(c2nc3ccccc3s2)=C1N)Cc1cccs1 ZINC000064838207 523936377 /nfs/dbraw/zinc/93/63/77/523936377.db2.gz FXXNOPKBXQOJIE-HNNXBMFYSA-N 0 3 426.611 4.171 50 30 IIEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1 ZINC000008856413 556227463 /nfs/dbraw/zinc/22/74/63/556227463.db2.gz ZJBFJINBZDWCKS-QFIPXVFZSA-N 0 3 440.515 4.143 50 30 IIEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(Cl)cc1C ZINC000032777056 556327623 /nfs/dbraw/zinc/32/76/23/556327623.db2.gz KOIDTIAWCSPIOG-UHFFFAOYSA-N 0 3 434.009 4.185 50 30 IIEAHN COc1cc(C=NNC(=N)N)cc(Br)c1OCc1cccc2ccccc21 ZINC000033362282 556562766 /nfs/dbraw/zinc/56/27/66/556562766.db2.gz MZYDPINYIXUVKM-BHGWPJFGSA-N 0 3 427.302 4.007 50 30 IIEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c(C)c1 ZINC000019928902 556946931 /nfs/dbraw/zinc/94/69/31/556946931.db2.gz MVYHXFGWGKHFHS-QHCPKHFHSA-N 0 3 436.552 4.314 50 30 IIEAHN CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000019938522 556952717 /nfs/dbraw/zinc/95/27/17/556952717.db2.gz HKOMCGDBEYSPIZ-HXUWFJFHSA-N 0 3 428.554 4.067 50 30 IIEAHN Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020057700 556975073 /nfs/dbraw/zinc/97/50/73/556975073.db2.gz DVABCSVUZZIKBB-HSZRJFAPSA-N 0 3 436.552 4.312 50 30 IIEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(C)cc3)oc21 ZINC000020219437 556999911 /nfs/dbraw/zinc/99/99/11/556999911.db2.gz BNFDBSKXDDLTTD-QFIPXVFZSA-N 0 3 448.519 4.280 50 30 IIEAHN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1 ZINC000102170204 557313994 /nfs/dbraw/zinc/31/39/94/557313994.db2.gz FQLLOQKPSRXSDI-JBCNATCCSA-N 0 3 442.581 4.156 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1Cl ZINC000102874447 557396525 /nfs/dbraw/zinc/39/65/25/557396525.db2.gz OIBGPXGLJCRTKR-LFVOPCPISA-N 0 3 448.972 4.174 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1 ZINC000102894534 557406141 /nfs/dbraw/zinc/40/61/41/557406141.db2.gz VPVBTROYTJAODX-AYWGPLOBSA-N 0 3 436.552 4.237 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1 ZINC000102894534 557406142 /nfs/dbraw/zinc/40/61/42/557406142.db2.gz VPVBTROYTJAODX-AYWGPLOBSA-N 0 3 436.552 4.237 50 30 IIEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020192832 569355803 /nfs/dbraw/zinc/35/58/03/569355803.db2.gz MVGSLSYIYWCWQZ-OAQYLSRUSA-N 0 3 440.927 4.045 50 30 IIEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020229685 569356993 /nfs/dbraw/zinc/35/69/93/569356993.db2.gz JWMRQMJWTJHGIB-OAQYLSRUSA-N 0 3 442.943 4.269 50 30 IIEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(OC)c(OC)cc5C4)[C@H]3C[C@H]12 ZINC000004088964 569458814 /nfs/dbraw/zinc/45/88/14/569458814.db2.gz WTPYXBISXXLCCB-QCWXEWEASA-N 0 3 425.569 4.376 50 30 biogenic IIEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000008817285 569476833 /nfs/dbraw/zinc/47/68/33/569476833.db2.gz LJAJTLHQQMKVTD-SBXHHDGASA-N 0 3 448.563 4.323 50 30 IIEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)c1 ZINC000008817285 569476834 /nfs/dbraw/zinc/47/68/34/569476834.db2.gz LJAJTLHQQMKVTD-SBXHHDGASA-N 0 3 448.563 4.323 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1F ZINC000008837390 569478269 /nfs/dbraw/zinc/47/82/69/569478269.db2.gz GEPGCKRCCFCSEY-HOGKFDNTSA-N 0 3 436.483 4.335 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000008903880 569484492 /nfs/dbraw/zinc/48/44/92/569484492.db2.gz NQWIOVHJKHTROI-MRJHHRETSA-N 0 3 442.581 4.299 50 30 IIEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000009042575 569497786 /nfs/dbraw/zinc/49/77/86/569497786.db2.gz ZOPBQEZOIMOZRW-HXUWFJFHSA-N 0 3 441.597 4.413 50 30 IIEAHN C#CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C ZINC000036306417 518310253 /nfs/dbraw/zinc/31/02/53/518310253.db2.gz ARBISEOUAOBCSQ-HSZRJFAPSA-N 0 3 447.579 4.409 50 30 IIEAHN C#CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C ZINC000036301592 518311011 /nfs/dbraw/zinc/31/10/11/518311011.db2.gz GOAQSCKSTUZBQG-JOCHJYFZSA-N 0 3 433.552 4.101 50 30 IIEAHN COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@H](c1cccs1)N1CCC(C)CC1 ZINC000013000668 523847037 /nfs/dbraw/zinc/84/70/37/523847037.db2.gz TUPYTLNFCXRNFP-YLJYHZDGSA-N 0 3 449.580 4.357 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000008919806 556233040 /nfs/dbraw/zinc/23/30/40/556233040.db2.gz MDEKALWZJDTHQG-NRFANRHFSA-N 0 3 442.943 4.187 50 30 IIEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1 ZINC000009236893 556264505 /nfs/dbraw/zinc/26/45/05/556264505.db2.gz JCRCZJIWSDBAAP-FQEVSTJZSA-N 0 3 428.554 4.067 50 30 IIEAHN N#Cc1ccc(CCC(=O)N(C[C@@H]2CCN(Cc3ccccc3)C2)CC(F)(F)F)cc1 ZINC000072304630 556548789 /nfs/dbraw/zinc/54/87/89/556548789.db2.gz GJRRHFWMLUNFRL-JOCHJYFZSA-N 0 3 429.486 4.404 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C ZINC000019928644 556946303 /nfs/dbraw/zinc/94/63/03/556946303.db2.gz ILQXXRFTOSBFBY-HSZRJFAPSA-N 0 3 436.552 4.232 50 30 IIEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000102861651 557402092 /nfs/dbraw/zinc/40/20/92/557402092.db2.gz VFHCYRUDRAKNLY-ZHHPLPSFSA-N 0 3 436.552 4.239 50 30 IIEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)c1 ZINC000102861651 557402096 /nfs/dbraw/zinc/40/20/96/557402096.db2.gz VFHCYRUDRAKNLY-ZHHPLPSFSA-N 0 3 436.552 4.239 50 30 IIEAHN C=CCC[C@@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1 ZINC000105003057 557470132 /nfs/dbraw/zinc/47/01/32/557470132.db2.gz AXOYKXGUTXAZAK-NFBKMPQASA-N 0 3 442.625 4.292 50 30 IIEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000019939339 568613170 /nfs/dbraw/zinc/61/31/70/568613170.db2.gz PHOAYKUXPTWHLT-JOCHJYFZSA-N 0 3 436.552 4.133 50 30 IIEAHN C=CCOc1cccc(C(=O)NC[C@@H]2CCC3(CCN(Cc4ccccc4F)CC3)O2)c1 ZINC000011966329 568821027 /nfs/dbraw/zinc/82/10/27/568821027.db2.gz IAVOOKATAWQTPO-QHCPKHFHSA-N 0 3 438.543 4.334 50 30 IIEAHN CC1(C)Cc2c(C#N)c(NC(=O)CO/N=C/c3ccccc3Cl)sc2C(C)(C)N1 ZINC000008952568 569174637 /nfs/dbraw/zinc/17/46/37/569174637.db2.gz DDJFNBLGKODENL-BHGWPJFGSA-N 0 3 430.961 4.422 50 30 IIEAHN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020219456 569356777 /nfs/dbraw/zinc/35/67/77/569356777.db2.gz JUWASCMQUVHRSZ-JOCHJYFZSA-N 0 3 440.515 4.143 50 30 IIEAHN CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1 ZINC000096309726 569392288 /nfs/dbraw/zinc/39/22/88/569392288.db2.gz JXLLDRQHMZVLFI-UHFFFAOYSA-N 0 3 447.583 4.263 50 30 biogenic IIEAHN Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000008914245 569485449 /nfs/dbraw/zinc/48/54/49/569485449.db2.gz GFGNKVTVKLEWMA-ZHHPLPSFSA-N 0 3 436.552 4.156 50 30 IIEAHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Cc1csc(-c2ccccc2Cl)n1 ZINC000040114443 569489110 /nfs/dbraw/zinc/48/91/10/569489110.db2.gz LMPKHXROCRYWRG-UHFFFAOYSA-N 0 3 438.984 4.468 50 30 IIEAHN C=CCC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1 ZINC000245325571 569503595 /nfs/dbraw/zinc/50/35/95/569503595.db2.gz AXOYKXGUTXAZAK-NZQKXSOJSA-N 0 3 442.625 4.292 50 30 IIEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000009270449 569517669 /nfs/dbraw/zinc/51/76/69/569517669.db2.gz PYSXFYUQJFHTBS-AYWGPLOBSA-N 0 3 436.552 4.157 50 30 IIEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009270449 569517670 /nfs/dbraw/zinc/51/76/70/569517670.db2.gz PYSXFYUQJFHTBS-AYWGPLOBSA-N 0 3 436.552 4.157 50 30 IIEAHN Cc1ccc(C)n1CCN1CCN(c2c3c(c(C#N)c4nc5ccccc5n42)CCC3)CC1 ZINC000000638298 132228129 /nfs/dbraw/zinc/22/81/29/132228129.db2.gz SKZMYSWWWMSFBR-UHFFFAOYSA-N 0 3 438.579 4.088 50 30 IIEAHN C#CCOC[C@@H](O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306497 518297601 /nfs/dbraw/zinc/29/76/01/518297601.db2.gz CVJWYTGLKWDKDA-QHCPKHFHSA-N 0 3 447.579 4.411 50 30 IIEAHN C#CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C ZINC000036306414 518300197 /nfs/dbraw/zinc/30/01/97/518300197.db2.gz ARBISEOUAOBCSQ-QHCPKHFHSA-N 0 3 447.579 4.409 50 30 IIEAHN C#CCOC[C@H](O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306499 518307442 /nfs/dbraw/zinc/30/74/42/518307442.db2.gz CVJWYTGLKWDKDA-HSZRJFAPSA-N 0 3 447.579 4.411 50 30 IIEAHN CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccccc3C)CC2)C1=O ZINC000012166495 519340155 /nfs/dbraw/zinc/34/01/55/519340155.db2.gz HRMABPVRKJAAQL-NDEPHWFRSA-N 0 3 443.591 4.154 50 30 IIEAHN CCOc1cc(CN[C@H](C)c2ccccc2)cc(I)c1OCC#N ZINC000002885169 555857765 /nfs/dbraw/zinc/85/77/65/555857765.db2.gz OXZHOBVDFXWJRT-CQSZACIVSA-N 0 3 436.293 4.443 50 30 IIEAHN C=CCNC(=O)[C@H]1C[C@@H](c2ccc(F)c(C)c2)CN(Cc2cc(OC)cc(OC)c2)C1 ZINC000034716840 555866434 /nfs/dbraw/zinc/86/64/34/555866434.db2.gz KGIYXPNGFMGHNB-RTWAWAEBSA-N 0 3 426.532 4.059 50 30 IIEAHN O=C(C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000008920243 556233070 /nfs/dbraw/zinc/23/30/70/556233070.db2.gz IAGWBBJYSXCSSE-JOCHJYFZSA-N 0 3 428.444 4.416 50 30 IIEAHN COc1cc(C=NNC(=N)N)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000033362268 556562882 /nfs/dbraw/zinc/56/28/82/556562882.db2.gz YXMHDUYHUFIEDS-QPJQQBGISA-N 0 3 446.132 4.160 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1OC ZINC000019787936 556914191 /nfs/dbraw/zinc/91/41/91/556914191.db2.gz BWCDRVOYFHGZEM-RFAWQRTRSA-N 0 3 434.536 4.015 50 30 IIEAHN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019929345 556947699 /nfs/dbraw/zinc/94/76/99/556947699.db2.gz LEMFMPLQECVLNV-HSZRJFAPSA-N 0 3 436.552 4.096 50 30 IIEAHN CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000019938521 556952557 /nfs/dbraw/zinc/95/25/57/556952557.db2.gz HKOMCGDBEYSPIZ-FQEVSTJZSA-N 0 3 428.554 4.067 50 30 IIEAHN O=C1C[C@@H](c2c(F)cccc2Cl)[C@H](n2cncn2)C(=O)C1[C@@H]1NCCc2ccccc21 ZINC000020405837 557013815 /nfs/dbraw/zinc/01/38/15/557013815.db2.gz ADLQZXHMGGBTEF-ARBPTSGCSA-N 0 3 438.890 4.067 50 30 IIEAHN C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@@H]2CCN(Cc3ccccc3)C2)nc1C ZINC000328592557 569317157 /nfs/dbraw/zinc/31/71/57/569317157.db2.gz AOPIMJKZABISRV-MRXNPFEDSA-N 0 3 440.598 4.295 50 30 IIEAHN CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020133703 569335555 /nfs/dbraw/zinc/33/55/55/569335555.db2.gz CWAYJLSAQWPHIG-QHCPKHFHSA-N 0 3 448.519 4.362 50 30 IIEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000020229898 569356933 /nfs/dbraw/zinc/35/69/33/569356933.db2.gz XLBMAYIYNSFAOX-JOCHJYFZSA-N 0 3 436.552 4.133 50 30 IIEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020230724 569357019 /nfs/dbraw/zinc/35/70/19/569357019.db2.gz WSKAHVNYVUUKOZ-HSZRJFAPSA-N 0 3 434.536 4.172 50 30 IIEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)c1 ZINC000020230724 569357020 /nfs/dbraw/zinc/35/70/20/569357020.db2.gz WSKAHVNYVUUKOZ-HSZRJFAPSA-N 0 3 434.536 4.172 50 30 IIEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020232247 569357128 /nfs/dbraw/zinc/35/71/28/569357128.db2.gz ZVPKMGFSDUGYKE-QFIPXVFZSA-N 0 3 438.524 4.073 50 30 IIEAHN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000226921604 569430156 /nfs/dbraw/zinc/43/01/56/569430156.db2.gz CDNPVAMMBPNUFP-BHDDXSALSA-N 0 3 429.863 4.263 50 30 IIEAHN CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000008919518 569486416 /nfs/dbraw/zinc/48/64/16/569486416.db2.gz ZOAZIZHWTARVIM-MRJHHRETSA-N 0 3 442.581 4.300 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(F)c1 ZINC000008921423 569486825 /nfs/dbraw/zinc/48/68/25/569486825.db2.gz UNSQFHVWGPILAB-MOBKVPTQSA-N 0 3 436.483 4.335 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000009012363 569496585 /nfs/dbraw/zinc/49/65/85/569496585.db2.gz SAFXJVRDUVHVCK-YDJIHCHBSA-N 0 3 430.907 4.243 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000009012363 569496586 /nfs/dbraw/zinc/49/65/86/569496586.db2.gz SAFXJVRDUVHVCK-YDJIHCHBSA-N 0 3 430.907 4.243 50 30 IIEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000009186478 569510216 /nfs/dbraw/zinc/51/02/16/569510216.db2.gz OTHPRVGTQFYIBQ-QFIPXVFZSA-N 0 3 440.515 4.145 50 30 IIEAHN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000009412663 569531629 /nfs/dbraw/zinc/53/16/29/569531629.db2.gz HLUNKLHGKLCBHN-BXKMTCNYSA-N 0 3 448.563 4.273 50 30 IIEAHN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc21)N1CCCC1 ZINC000010334060 569581080 /nfs/dbraw/zinc/58/10/80/569581080.db2.gz GQLASQYGNBPFRV-HSZRJFAPSA-N 0 3 446.938 4.257 50 30 IIEAHN C#CCOC[C@H](O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308283 518307717 /nfs/dbraw/zinc/30/77/17/518307717.db2.gz FKEGEUDTRAAMTO-JOCHJYFZSA-N 0 3 433.552 4.102 50 30 IIEAHN C=CCOC[C@@H](O)CN(CCC)Cc1c(-c2ccccc2)noc1N1CCC(C)CC1 ZINC000036249884 518982674 /nfs/dbraw/zinc/98/26/74/518982674.db2.gz XKQQXOXSAUTKSQ-QFIPXVFZSA-N 0 3 427.589 4.353 50 30 IIEAHN C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)Cc2ccccc2)CC1 ZINC000012744128 519069108 /nfs/dbraw/zinc/06/91/08/519069108.db2.gz APFGPVQDIDUJJN-UHFFFAOYSA-N 0 3 430.552 4.466 50 30 IIEAHN CCOC(=O)C1(Cc2ccccc2Cl)CCN(Cc2ccc(C#CCCO)cc2)CC1 ZINC000012298116 520465708 /nfs/dbraw/zinc/46/57/08/520465708.db2.gz KMIHLVPELWNMSX-UHFFFAOYSA-N 0 3 439.983 4.462 50 30 IIEAHN Cc1cc2c(c3c1C(=O)/C(=C\c1cccnc1)O3)CN(C[C@@H]1CCCN3CCCC[C@H]13)CO2 ZINC000020761495 525589094 /nfs/dbraw/zinc/58/90/94/525589094.db2.gz DSLAGUKRSMICTB-ROZQTZPBSA-N 0 3 445.563 4.423 50 30 biogenic IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1 ZINC000020149923 556990865 /nfs/dbraw/zinc/99/08/65/556990865.db2.gz PLNXAQHTQUBAQP-QHCPKHFHSA-N 0 3 448.519 4.362 50 30 IIEAHN CN(C)CCN(Cc1ccc(C#N)cc1)Cn1nc(-c2ccccc2Cl)n(C)c1=S ZINC000048364253 557074637 /nfs/dbraw/zinc/07/46/37/557074637.db2.gz VYTNFVYXXPFZMQ-UHFFFAOYSA-N 0 3 441.004 4.164 50 30 IIEAHN Cc1cc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)ccc1OCC(C)C ZINC000102175608 557314258 /nfs/dbraw/zinc/31/42/58/557314258.db2.gz COPGVQXULAJAAS-JBCNATCCSA-N 0 3 442.581 4.075 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000102494171 557335568 /nfs/dbraw/zinc/33/55/68/557335568.db2.gz VVTZMJGKARHEDU-GHNGSUTGSA-N 0 3 447.988 4.177 50 30 IIEAHN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000102735111 557372440 /nfs/dbraw/zinc/37/24/40/557372440.db2.gz DQSWCOQEVIDKDJ-GOBYDPEUSA-N 0 3 448.563 4.117 50 30 IIEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000102858197 557399150 /nfs/dbraw/zinc/39/91/50/557399150.db2.gz LSTIYOXTSWLBEL-JBCNATCCSA-N 0 3 442.943 4.112 50 30 IIEAHN C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@H]2CCN(Cc3ccccc3)C2)nc1C ZINC000328592556 569317231 /nfs/dbraw/zinc/31/72/31/569317231.db2.gz AOPIMJKZABISRV-INIZCTEOSA-N 0 3 440.598 4.295 50 30 IIEAHN C=C[C@](C)(O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000230112162 569438294 /nfs/dbraw/zinc/43/82/94/569438294.db2.gz LCJOIPIYGOLCGS-RDGATRHJSA-N 0 3 442.625 4.210 50 30 IIEAHN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009357003 569525503 /nfs/dbraw/zinc/52/55/03/569525503.db2.gz OKRLEJBKTYBITO-JOCHJYFZSA-N 0 3 440.515 4.000 50 30 IIEAHN C#CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C ZINC000036308084 518300686 /nfs/dbraw/zinc/30/06/86/518300686.db2.gz LJSDHBJJOBZTBO-QHCPKHFHSA-N 0 3 447.579 4.348 50 30 IIEAHN C=C(C)CN(CC)Cc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)ccc1OC ZINC000045796247 518599498 /nfs/dbraw/zinc/59/94/98/518599498.db2.gz IFHQLPZFIALOEH-VWNXMTODSA-N 0 3 433.552 4.263 50 30 IIEAHN C=CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCCCC1)CC(C)C ZINC000036151098 518985935 /nfs/dbraw/zinc/98/59/35/518985935.db2.gz BJVSQLFLFQEZCV-QFIPXVFZSA-N 0 3 427.589 4.353 50 30 IIEAHN C=C[C@@](C)(O)CN1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2)CC1 ZINC000036316572 519297860 /nfs/dbraw/zinc/29/78/60/519297860.db2.gz CZJDESNEMNCRSM-HHHXNRCGSA-N 0 3 428.580 4.102 50 30 IIEAHN Cc1ccc(CN2CCC(CN3CC(=O)C(c4nc5ccccc5s4)=C3N)CC2)cc1 ZINC000064838156 524436737 /nfs/dbraw/zinc/43/67/37/524436737.db2.gz IBIOQRHORJXCQJ-UHFFFAOYSA-N 0 3 432.593 4.029 50 30 IIEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000009009056 556240523 /nfs/dbraw/zinc/24/05/23/556240523.db2.gz MEEFBHGVWFJINP-QFIPXVFZSA-N 0 3 440.515 4.143 50 30 IIEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)ccc1OC(C)C ZINC000019938370 556952269 /nfs/dbraw/zinc/95/22/69/556952269.db2.gz FXIYUMSXCHYRKS-NRFANRHFSA-N 0 3 442.581 4.374 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(Cl)cc1 ZINC000102494157 557335540 /nfs/dbraw/zinc/33/55/40/557335540.db2.gz VVTZMJGKARHEDU-SELCWUDQSA-N 0 3 447.988 4.177 50 30 IIEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000102875897 557397104 /nfs/dbraw/zinc/39/71/04/557397104.db2.gz MXYMBQFQUWEDDM-MOBKVPTQSA-N 0 3 440.540 4.140 50 30 IIEAHN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1 ZINC000016750733 568830143 /nfs/dbraw/zinc/83/01/43/568830143.db2.gz OBVBFYISFICSMS-QHCPKHFHSA-N 0 3 432.520 4.163 50 30 IIEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000104188574 568900880 /nfs/dbraw/zinc/90/08/80/568900880.db2.gz OINWPRYESLWMMS-LFVOPCPISA-N 0 3 433.335 4.367 50 30 IIEAHN N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)s1 ZINC000252485026 569186581 /nfs/dbraw/zinc/18/65/81/569186581.db2.gz GMQBFXOYZGXLMR-UHFFFAOYSA-N 0 3 434.531 4.425 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(OC)cc1 ZINC000020149659 569336373 /nfs/dbraw/zinc/33/63/73/569336373.db2.gz KATCRBBPQUSWKR-HSZRJFAPSA-N 0 3 448.519 4.362 50 30 IIEAHN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000226829183 569429594 /nfs/dbraw/zinc/42/95/94/569429594.db2.gz KYALBPLGYULVJR-BHDDXSALSA-N 0 3 429.863 4.263 50 30 IIEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(OC)c(OC)cc5C4)[C@H]3C[C@@H]12 ZINC000004088963 569458780 /nfs/dbraw/zinc/45/87/80/569458780.db2.gz WTPYXBISXXLCCB-WGFBCYIXSA-N 0 3 425.569 4.376 50 30 biogenic IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1Cl ZINC000009008609 569496402 /nfs/dbraw/zinc/49/64/02/569496402.db2.gz QSLBUMWOVYXUSH-NRFANRHFSA-N 0 3 442.943 4.269 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009339548 569523802 /nfs/dbraw/zinc/52/38/02/569523802.db2.gz GNALZYXEYCQISC-JBCNATCCSA-N 0 3 442.943 4.112 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009339548 569523803 /nfs/dbraw/zinc/52/38/03/569523803.db2.gz GNALZYXEYCQISC-JBCNATCCSA-N 0 3 442.943 4.112 50 30 IIEAHN C#CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C(C)C ZINC000036316033 518311050 /nfs/dbraw/zinc/31/10/50/518311050.db2.gz VPQMLOQTIWYRIS-HSZRJFAPSA-N 0 3 447.579 4.409 50 30 IIEAHN C=C[C@@](C)(O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000036310245 519298258 /nfs/dbraw/zinc/29/82/58/519298258.db2.gz LCJOIPIYGOLCGS-RCZVLFRGSA-N 0 3 442.625 4.210 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccs1 ZINC000102710996 520651957 /nfs/dbraw/zinc/65/19/57/520651957.db2.gz PRJOGRUXQYEVNQ-JBCNATCCSA-N 0 3 442.581 4.299 50 30 IIEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)cc1 ZINC000019938541 556952620 /nfs/dbraw/zinc/95/26/20/556952620.db2.gz MWWVTWLNVUXNID-JOCHJYFZSA-N 0 3 440.515 4.145 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)cc1 ZINC000019938541 556952624 /nfs/dbraw/zinc/95/26/24/556952624.db2.gz MWWVTWLNVUXNID-JOCHJYFZSA-N 0 3 440.515 4.145 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1Cl ZINC000102523122 557352969 /nfs/dbraw/zinc/35/29/69/557352969.db2.gz GHAUOJSZMQXZSX-YDJIHCHBSA-N 0 3 446.931 4.014 50 30 IIEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000102861653 557402164 /nfs/dbraw/zinc/40/21/64/557402164.db2.gz VFHCYRUDRAKNLY-AYWGPLOBSA-N 0 3 436.552 4.239 50 30 IIEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)c1 ZINC000102861653 557402168 /nfs/dbraw/zinc/40/21/68/557402168.db2.gz VFHCYRUDRAKNLY-AYWGPLOBSA-N 0 3 436.552 4.239 50 30 IIEAHN O=C(NCc1cccc(F)c1)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309738 557776444 /nfs/dbraw/zinc/77/64/44/557776444.db2.gz VVSKZHKQDXSGSK-UHFFFAOYSA-N 0 3 436.535 4.144 50 30 IIEAHN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1cccc(Cl)c1)C2 ZINC000014538309 568826325 /nfs/dbraw/zinc/82/63/25/568826325.db2.gz DFQYBRWSBXLYSH-FQEVSTJZSA-N 0 3 426.992 4.386 50 30 IIEAHN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(CC)CC)cc1 ZINC000002428040 569302775 /nfs/dbraw/zinc/30/27/75/569302775.db2.gz BKJGKMLAQQAZCV-HSZRJFAPSA-N 0 3 432.520 4.245 50 30 IIEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000020188766 569355625 /nfs/dbraw/zinc/35/56/25/569355625.db2.gz ZSYVOCODEIHCDC-DEOSSOPVSA-N 0 3 448.563 4.480 50 30 IIEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020188766 569355627 /nfs/dbraw/zinc/35/56/27/569355627.db2.gz ZSYVOCODEIHCDC-DEOSSOPVSA-N 0 3 448.563 4.480 50 30 IIEAHN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020219455 569356823 /nfs/dbraw/zinc/35/68/23/569356823.db2.gz JUWASCMQUVHRSZ-QFIPXVFZSA-N 0 3 440.515 4.143 50 30 IIEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000020229900 569356943 /nfs/dbraw/zinc/35/69/43/569356943.db2.gz XLBMAYIYNSFAOX-QFIPXVFZSA-N 0 3 436.552 4.133 50 30 IIEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020234331 569357255 /nfs/dbraw/zinc/35/72/55/569357255.db2.gz JKRTYXNFWQIRMP-OAQYLSRUSA-N 0 3 440.565 4.233 50 30 IIEAHN CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020234132 569357258 /nfs/dbraw/zinc/35/72/58/569357258.db2.gz NMSAUDBJUNOWKF-HXUWFJFHSA-N 0 3 428.554 4.067 50 30 IIEAHN CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000008919514 569486407 /nfs/dbraw/zinc/48/64/07/569486407.db2.gz ZOAZIZHWTARVIM-JBCNATCCSA-N 0 3 442.581 4.300 50 30 IIEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000009071804 569500147 /nfs/dbraw/zinc/50/01/47/569500147.db2.gz IZYSHERZLXXOCM-ZHHPLPSFSA-N 0 3 436.552 4.239 50 30 IIEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009071804 569500148 /nfs/dbraw/zinc/50/01/48/569500148.db2.gz IZYSHERZLXXOCM-ZHHPLPSFSA-N 0 3 436.552 4.239 50 30 IIEAHN C=CCOc1ccc(/C=C/C(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)cc1OC ZINC000040162126 519012905 /nfs/dbraw/zinc/01/29/05/519012905.db2.gz JQQGOELVSCMCNN-YUAYGMJFSA-N 0 3 448.563 4.378 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccs2)cc1 ZINC000013635789 520876359 /nfs/dbraw/zinc/87/63/59/520876359.db2.gz ALKZDGMBTVLUJE-FQEVSTJZSA-N 0 3 428.554 4.067 50 30 IIEAHN N#Cc1ccsc1NC(=O)CCN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022025353 526768936 /nfs/dbraw/zinc/76/89/36/526768936.db2.gz UQIQXKGNCZZHHC-UHFFFAOYSA-N 0 3 430.577 4.356 50 30 IIEAHN C=CCNC(=O)[C@H]1C[C@H](c2ccc(F)c(C)c2)CN(Cc2cc(OC)cc(OC)c2)C1 ZINC000034716841 555866393 /nfs/dbraw/zinc/86/63/93/555866393.db2.gz KGIYXPNGFMGHNB-SFTDATJTSA-N 0 3 426.532 4.059 50 30 IIEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000008838011 556226476 /nfs/dbraw/zinc/22/64/76/556226476.db2.gz SFCQQDTZBGGEQP-QHCPKHFHSA-N 0 3 436.552 4.312 50 30 IIEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000016733194 556632194 /nfs/dbraw/zinc/63/21/94/556632194.db2.gz BHNQTNACKWDNCD-HXUWFJFHSA-N 0 3 446.906 4.018 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1 ZINC000020188484 556995951 /nfs/dbraw/zinc/99/59/51/556995951.db2.gz ZJNAPALOBYUUGJ-OAQYLSRUSA-N 0 3 442.943 4.269 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1 ZINC000020188484 556995954 /nfs/dbraw/zinc/99/59/54/556995954.db2.gz ZJNAPALOBYUUGJ-OAQYLSRUSA-N 0 3 442.943 4.269 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)cc1Cl ZINC000020265449 557004291 /nfs/dbraw/zinc/00/42/91/557004291.db2.gz LOEHMIQANHBYJP-FQEVSTJZSA-N 0 3 446.906 4.018 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2F)cc1 ZINC000020193440 569355899 /nfs/dbraw/zinc/35/58/99/569355899.db2.gz IKYVWUOYBWWPDQ-JOCHJYFZSA-N 0 3 440.515 4.145 50 30 IIEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000020230212 569357001 /nfs/dbraw/zinc/35/70/01/569357001.db2.gz CJBWBRZCNCLRRP-HSZRJFAPSA-N 0 3 434.536 4.172 50 30 IIEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020230212 569357002 /nfs/dbraw/zinc/35/70/02/569357002.db2.gz CJBWBRZCNCLRRP-HSZRJFAPSA-N 0 3 434.536 4.172 50 30 IIEAHN Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000008914246 569485429 /nfs/dbraw/zinc/48/54/29/569485429.db2.gz GFGNKVTVKLEWMA-AYWGPLOBSA-N 0 3 436.552 4.156 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(Cl)c1 ZINC000009007492 569496150 /nfs/dbraw/zinc/49/61/50/569496150.db2.gz ZHMDVMUDDKDODH-GHNGSUTGSA-N 0 3 447.988 4.177 50 30 IIEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000009270447 569517690 /nfs/dbraw/zinc/51/76/90/569517690.db2.gz PYSXFYUQJFHTBS-ZHHPLPSFSA-N 0 3 436.552 4.157 50 30 IIEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009270447 569517691 /nfs/dbraw/zinc/51/76/91/569517691.db2.gz PYSXFYUQJFHTBS-ZHHPLPSFSA-N 0 3 436.552 4.157 50 30 IIEAHN C=CCOC[C@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCCCC1)CC(C)C ZINC000036151102 518993529 /nfs/dbraw/zinc/99/35/29/518993529.db2.gz BJVSQLFLFQEZCV-JOCHJYFZSA-N 0 3 427.589 4.353 50 30 IIEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1C ZINC000013427140 520324541 /nfs/dbraw/zinc/32/45/41/520324541.db2.gz AGJDTYFKOHFYES-HSZRJFAPSA-N 0 3 436.552 4.314 50 30 IIEAHN C=CCn1c(SCC(=O)NC[C@@H](c2ccccc2)N(C)C)nnc1C1CCCCC1 ZINC000032910818 556581687 /nfs/dbraw/zinc/58/16/87/556581687.db2.gz GZKSQUWEUKIVKJ-FQEVSTJZSA-N 0 3 427.618 4.023 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1C ZINC000019928656 556946321 /nfs/dbraw/zinc/94/63/21/556946321.db2.gz LGKBLXYLMQMFNO-QFIPXVFZSA-N 0 3 440.515 4.063 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000019956364 556954970 /nfs/dbraw/zinc/95/49/70/556954970.db2.gz WPJDCYQPHJWULN-QFIPXVFZSA-N 0 3 440.515 4.063 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000019956364 556954972 /nfs/dbraw/zinc/95/49/72/556954972.db2.gz WPJDCYQPHJWULN-QFIPXVFZSA-N 0 3 440.515 4.063 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1OC ZINC000020150057 556991223 /nfs/dbraw/zinc/99/12/23/556991223.db2.gz QADUBNRGOUJFOO-HSZRJFAPSA-N 0 3 448.519 4.362 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1OC ZINC000020192150 556996197 /nfs/dbraw/zinc/99/61/97/556996197.db2.gz ITFFSINLGAQSMU-OAQYLSRUSA-N 0 3 442.943 4.269 50 30 IIEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000020229712 557001771 /nfs/dbraw/zinc/00/17/71/557001771.db2.gz SSQSAHKYSMNBRT-HSZRJFAPSA-N 0 3 434.536 4.090 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020192517 569355731 /nfs/dbraw/zinc/35/57/31/569355731.db2.gz DLTOHNWBIBEPHX-NRFANRHFSA-N 0 3 442.581 4.455 50 30 IIEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000020228429 569356949 /nfs/dbraw/zinc/35/69/49/569356949.db2.gz GDVNWEDDUZDHFQ-HSZRJFAPSA-N 0 3 436.552 4.396 50 30 IIEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020228429 569356950 /nfs/dbraw/zinc/35/69/50/569356950.db2.gz GDVNWEDDUZDHFQ-HSZRJFAPSA-N 0 3 436.552 4.396 50 30 IIEAHN CCOc1ccc(C(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1 ZINC000096309713 569392268 /nfs/dbraw/zinc/39/22/68/569392268.db2.gz RMDJUHFIKWFRIX-UHFFFAOYSA-N 0 3 433.556 4.334 50 30 biogenic IIEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008920224 569486493 /nfs/dbraw/zinc/48/64/93/569486493.db2.gz CJXKPDKXVFPYDA-SBXHHDGASA-N 0 3 448.563 4.358 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000009122744 569504186 /nfs/dbraw/zinc/50/41/86/569504186.db2.gz ZAKPYXVJGXPDBE-AYWGPLOBSA-N 0 3 436.552 4.237 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000009122744 569504187 /nfs/dbraw/zinc/50/41/87/569504187.db2.gz ZAKPYXVJGXPDBE-AYWGPLOBSA-N 0 3 436.552 4.237 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(OC)cc1 ZINC000009232844 569513764 /nfs/dbraw/zinc/51/37/64/569513764.db2.gz XZXBXTYDFQGRHN-AYWGPLOBSA-N 0 3 448.519 4.205 50 30 IIEAHN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000009412650 569531587 /nfs/dbraw/zinc/53/15/87/569531587.db2.gz HLUNKLHGKLCBHN-OSPHWJPCSA-N 0 3 448.563 4.273 50 30 IIEAHN N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1 ZINC000001542113 132245870 /nfs/dbraw/zinc/24/58/70/132245870.db2.gz SGEGOXDYSFKCPT-UHFFFAOYSA-N 0 3 441.535 4.030 50 30 fda IIEAHN CCOc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000035402916 521233996 /nfs/dbraw/zinc/23/39/96/521233996.db2.gz OZECRDNYZCGXRH-NSXGMPHASA-N 0 3 434.536 4.015 50 30 IIEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008922005 556233769 /nfs/dbraw/zinc/23/37/69/556233769.db2.gz UFYMFGYIEHAMKK-HSZRJFAPSA-N 0 3 436.552 4.314 50 30 IIEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccccc1C(C)C ZINC000032777007 556327256 /nfs/dbraw/zinc/32/72/56/556327256.db2.gz OLNIYUQOAKOKSA-UHFFFAOYSA-N 0 3 427.618 4.347 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1 ZINC000020436794 557016624 /nfs/dbraw/zinc/01/66/24/557016624.db2.gz BRJCEJFIBFNOHP-HSZRJFAPSA-N 0 3 436.552 4.394 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1 ZINC000020436794 557016627 /nfs/dbraw/zinc/01/66/27/557016627.db2.gz BRJCEJFIBFNOHP-HSZRJFAPSA-N 0 3 436.552 4.394 50 30 IIEAHN CCCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000024192954 557140089 /nfs/dbraw/zinc/14/00/89/557140089.db2.gz JOZHGKFMJGNWSE-HSZRJFAPSA-N 0 3 448.519 4.362 50 30 IIEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000024193018 557140381 /nfs/dbraw/zinc/14/03/81/557140381.db2.gz UTTZTCFQKUMNNF-QHCPKHFHSA-N 0 3 447.535 4.029 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000102513550 557350377 /nfs/dbraw/zinc/35/03/77/557350377.db2.gz BAUMEUWZZHOAEJ-MRJHHRETSA-N 0 3 442.943 4.030 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102720354 557368793 /nfs/dbraw/zinc/36/87/93/557368793.db2.gz MTFZUYYNIDYFMU-AYWGPLOBSA-N 0 3 436.552 4.192 50 30 IIEAHN CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C#N)cc2)cc1 ZINC000102760194 557384211 /nfs/dbraw/zinc/38/42/11/557384211.db2.gz WNFITYMNYKCNAY-RBZQAINGSA-N 0 3 439.471 4.008 50 30 IIEAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1 ZINC000102760194 557384214 /nfs/dbraw/zinc/38/42/14/557384214.db2.gz WNFITYMNYKCNAY-RBZQAINGSA-N 0 3 439.471 4.008 50 30 IIEAHN COc1ccc(C(=O)/C=C\c2cn(C[C@H](O)CN3CCCCC3)c3ccccc23)cc1OC ZINC000033532024 557408165 /nfs/dbraw/zinc/40/81/65/557408165.db2.gz RBEYGDNZDJTZAR-MMQQXXMXSA-N 0 3 448.563 4.401 50 30 IIEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000019939342 568613322 /nfs/dbraw/zinc/61/33/22/568613322.db2.gz PHOAYKUXPTWHLT-QFIPXVFZSA-N 0 3 436.552 4.133 50 30 IIEAHN COc1cccc(CCC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC(C)(C)C)c1 ZINC000096309753 568940926 /nfs/dbraw/zinc/94/09/26/568940926.db2.gz XKPPMCIBSCZUEM-UHFFFAOYSA-N 0 3 435.572 4.119 50 30 IIEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000020132711 569335402 /nfs/dbraw/zinc/33/54/02/569335402.db2.gz VNCOMFULNAQOGV-QHCPKHFHSA-N 0 3 436.552 4.349 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020192522 569355746 /nfs/dbraw/zinc/35/57/46/569355746.db2.gz DLTOHNWBIBEPHX-OAQYLSRUSA-N 0 3 442.581 4.455 50 30 IIEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020192827 569355815 /nfs/dbraw/zinc/35/58/15/569355815.db2.gz MVGSLSYIYWCWQZ-NRFANRHFSA-N 0 3 440.927 4.045 50 30 IIEAHN C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020231385 569356980 /nfs/dbraw/zinc/35/69/80/569356980.db2.gz RFOKUWWZVYKJAN-NRFANRHFSA-N 0 3 440.565 4.233 50 30 IIEAHN CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020234127 569357222 /nfs/dbraw/zinc/35/72/22/569357222.db2.gz NMSAUDBJUNOWKF-FQEVSTJZSA-N 0 3 428.554 4.067 50 30 IIEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000009042572 569497740 /nfs/dbraw/zinc/49/77/40/569497740.db2.gz ZOPBQEZOIMOZRW-FQEVSTJZSA-N 0 3 441.597 4.413 50 30 IIEAHN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000245239754 569500265 /nfs/dbraw/zinc/50/02/65/569500265.db2.gz CDNPVAMMBPNUFP-VSKRKVRLSA-N 0 3 429.863 4.263 50 30 IIEAHN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1 ZINC000009329382 569522899 /nfs/dbraw/zinc/52/28/99/569522899.db2.gz SQHDAULKXDCHPU-HSZRJFAPSA-N 0 3 436.552 4.251 50 30 IIEAHN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000009350114 569524792 /nfs/dbraw/zinc/52/47/92/569524792.db2.gz HLUNKLHGKLCBHN-XDHUDOTRSA-N 0 3 448.563 4.273 50 30 IIEAHN C#CCOC[C@@H](O)CN(CCC(C)C)Cc1c(-c2ccc(F)cc2)noc1N(CC)CC ZINC000036249758 518296315 /nfs/dbraw/zinc/29/63/15/518296315.db2.gz QDKRBDZKKHYXGN-QFIPXVFZSA-N 0 3 445.579 4.186 50 30 IIEAHN C#CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@@H](C)CC ZINC000036316225 518301292 /nfs/dbraw/zinc/30/12/92/518301292.db2.gz XKQMEADLIKYDSS-GMAHTHKFSA-N 0 3 447.579 4.491 50 30 IIEAHN C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020234327 519063100 /nfs/dbraw/zinc/06/31/00/519063100.db2.gz JKRTYXNFWQIRMP-NRFANRHFSA-N 0 3 440.565 4.233 50 30 IIEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1 ZINC000009360360 519778543 /nfs/dbraw/zinc/77/85/43/519778543.db2.gz JGOOYDOMPYBCSU-HXUWFJFHSA-N 0 3 428.554 4.065 50 30 IIEAHN CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(C#CCCO)cc2)CC1 ZINC000012507445 520457050 /nfs/dbraw/zinc/45/70/50/520457050.db2.gz KNPBVSCUYHRRJL-UHFFFAOYSA-N 0 3 435.564 4.035 50 30 IIEAHN CCOc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000035402918 521265572 /nfs/dbraw/zinc/26/55/72/521265572.db2.gz OZECRDNYZCGXRH-RBNQUJQMSA-N 0 3 434.536 4.015 50 30 IIEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000008922000 556233425 /nfs/dbraw/zinc/23/34/25/556233425.db2.gz UFYMFGYIEHAMKK-QHCPKHFHSA-N 0 3 436.552 4.314 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000017123751 556668681 /nfs/dbraw/zinc/66/86/81/556668681.db2.gz FKUFAUKJOSGBND-NRFANRHFSA-N 0 3 442.943 4.187 50 30 IIEAHN CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000019938381 556952143 /nfs/dbraw/zinc/95/21/43/556952143.db2.gz RWRGLDIBMLRUBC-OAQYLSRUSA-N 0 3 442.581 4.457 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000019938576 556952607 /nfs/dbraw/zinc/95/26/07/556952607.db2.gz RCZMGCBXARHNGK-FQEVSTJZSA-N 0 3 430.907 4.399 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000019938576 556952611 /nfs/dbraw/zinc/95/26/11/556952611.db2.gz RCZMGCBXARHNGK-FQEVSTJZSA-N 0 3 430.907 4.399 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1Cl ZINC000009008522 557130440 /nfs/dbraw/zinc/13/04/40/557130440.db2.gz TYTQMPTYUIHQAP-LJQANCHMSA-N 0 3 448.972 4.330 50 30 IIEAHN CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C#N)cc2)cc1 ZINC000102760196 557384256 /nfs/dbraw/zinc/38/42/56/557384256.db2.gz WNFITYMNYKCNAY-WXFUMESZSA-N 0 3 439.471 4.008 50 30 IIEAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1 ZINC000102760196 557384260 /nfs/dbraw/zinc/38/42/60/557384260.db2.gz WNFITYMNYKCNAY-WXFUMESZSA-N 0 3 439.471 4.008 50 30 IIEAHN O=C(C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102879687 557407507 /nfs/dbraw/zinc/40/75/07/557407507.db2.gz PQSPVEJNFNDEFJ-VFJWVMJUSA-N 0 3 428.444 4.259 50 30 IIEAHN CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cccc(Cl)c2C)CC1 ZINC000008683048 562961845 /nfs/dbraw/zinc/96/18/45/562961845.db2.gz RXKNNYYVHUJWOS-UHFFFAOYSA-N 0 3 427.014 4.050 50 30 IIEAHN C=C(Cl)Cn1c2cc(SC)ccc2cc(CNC[C@@H]2COc3ccccc3O2)c1=O ZINC000015003312 568827638 /nfs/dbraw/zinc/82/76/38/568827638.db2.gz WNVKWVWLTPPBBW-GOSISDBHSA-N 0 3 442.968 4.406 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(Cl)cc1 ZINC000020132593 569335438 /nfs/dbraw/zinc/33/54/38/569335438.db2.gz LNRRUDJNMACMDF-GOSISDBHSA-N 0 3 447.988 4.333 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000020190294 569355657 /nfs/dbraw/zinc/35/56/57/569355657.db2.gz WDLXGGYJSQQKPC-NRFANRHFSA-N 0 3 442.943 4.269 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000020190294 569355658 /nfs/dbraw/zinc/35/56/58/569355658.db2.gz WDLXGGYJSQQKPC-NRFANRHFSA-N 0 3 442.943 4.269 50 30 IIEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccs3)oc21 ZINC000020219418 569356795 /nfs/dbraw/zinc/35/67/95/569356795.db2.gz IRKBCFCPCMYTFP-LJQANCHMSA-N 0 3 440.521 4.033 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1 ZINC000009275787 569518344 /nfs/dbraw/zinc/51/83/44/569518344.db2.gz BKZXOIHVPIXECV-HOGKFDNTSA-N 0 3 448.519 4.205 50 30 IIEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009302149 569520789 /nfs/dbraw/zinc/52/07/89/569520789.db2.gz NTMSNPBILSTBKN-ZHHPLPSFSA-N 0 3 436.552 4.157 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009302149 569520790 /nfs/dbraw/zinc/52/07/90/569520790.db2.gz NTMSNPBILSTBKN-ZHHPLPSFSA-N 0 3 436.552 4.157 50 30 IIEAHN C=CCOC[C@H](O)CN(Cc1c(-c2ccc(F)cc2)noc1N(CC)CC)CC1CC1 ZINC000036249747 518992046 /nfs/dbraw/zinc/99/20/46/518992046.db2.gz WZGORHHKOYYXGT-OAQYLSRUSA-N 0 3 431.552 4.102 50 30 IIEAHN C=CCOc1ccc(/C=C\C(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)cc1OC ZINC000097994361 519017276 /nfs/dbraw/zinc/01/72/76/519017276.db2.gz JQQGOELVSCMCNN-HLXJENQHSA-N 0 3 448.563 4.378 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccs2)cc1 ZINC000013635786 520876164 /nfs/dbraw/zinc/87/61/64/520876164.db2.gz ALKZDGMBTVLUJE-HXUWFJFHSA-N 0 3 428.554 4.067 50 30 IIEAHN O[C@@H](CNCc1ccc(Cl)cc1)CO/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1 ZINC000012369012 527652500 /nfs/dbraw/zinc/65/25/00/527652500.db2.gz JHYPUIPZEJEFFE-PIICOGJCSA-N 0 3 441.742 4.489 50 30 IIEAHN C=CCNC(=O)[C@@H]1C[C@H](c2ccc(F)c(C)c2)CN(Cc2cc(OC)cc(OC)c2)C1 ZINC000034716843 555866460 /nfs/dbraw/zinc/86/64/60/555866460.db2.gz KGIYXPNGFMGHNB-LEWJYISDSA-N 0 3 426.532 4.059 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1OC ZINC000019787934 556914075 /nfs/dbraw/zinc/91/40/75/556914075.db2.gz BWCDRVOYFHGZEM-QDEBQFNMSA-N 0 3 434.536 4.015 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000019928860 556946905 /nfs/dbraw/zinc/94/69/05/556946905.db2.gz USGHJFKBPIDFTK-QFIPXVFZSA-N 0 3 440.515 4.063 50 30 IIEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)ccc1OC(C)C ZINC000019938369 556952088 /nfs/dbraw/zinc/95/20/88/556952088.db2.gz FXIYUMSXCHYRKS-OAQYLSRUSA-N 0 3 442.581 4.374 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000019938566 556952597 /nfs/dbraw/zinc/95/25/97/556952597.db2.gz IRENLJCEWLFUEK-FQEVSTJZSA-N 0 3 430.907 4.399 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000019938566 556952601 /nfs/dbraw/zinc/95/26/01/556952601.db2.gz IRENLJCEWLFUEK-FQEVSTJZSA-N 0 3 430.907 4.399 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1 ZINC000020149924 556990959 /nfs/dbraw/zinc/99/09/59/556990959.db2.gz PLNXAQHTQUBAQP-HSZRJFAPSA-N 0 3 448.519 4.362 50 30 IIEAHN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1 ZINC000102170199 557313880 /nfs/dbraw/zinc/31/38/80/557313880.db2.gz FQLLOQKPSRXSDI-MRJHHRETSA-N 0 3 442.581 4.156 50 30 IIEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102374116 557321057 /nfs/dbraw/zinc/32/10/57/557321057.db2.gz GEUHCJHJEIPMQY-AYWGPLOBSA-N 0 3 436.552 4.156 50 30 IIEAHN C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 ZINC000016752226 568830159 /nfs/dbraw/zinc/83/01/59/568830159.db2.gz VFQCVQPKEHIYRU-QHCPKHFHSA-N 0 3 432.520 4.163 50 30 IIEAHN COc1ccc(/C=N/n2cnc3c4cc(Cl)ccc4[nH]c3c2=O)cc1CN1CCCC1 ZINC000002258244 569215402 /nfs/dbraw/zinc/21/54/02/569215402.db2.gz AQJQOCRTCUMSAC-RPPGKUMJSA-N 0 3 435.915 4.018 50 30 IIEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000020188769 569355684 /nfs/dbraw/zinc/35/56/84/569355684.db2.gz ZSYVOCODEIHCDC-XMMPIXPASA-N 0 3 448.563 4.480 50 30 IIEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020188769 569355685 /nfs/dbraw/zinc/35/56/85/569355685.db2.gz ZSYVOCODEIHCDC-XMMPIXPASA-N 0 3 448.563 4.480 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000008836387 569478100 /nfs/dbraw/zinc/47/81/00/569478100.db2.gz RKYBGWZPVKEURN-NHFXJNLRSA-N 0 3 430.907 4.243 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000008836387 569478101 /nfs/dbraw/zinc/47/81/01/569478101.db2.gz RKYBGWZPVKEURN-NHFXJNLRSA-N 0 3 430.907 4.243 50 30 IIEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000009271317 569517705 /nfs/dbraw/zinc/51/77/05/569517705.db2.gz RQOUZEHVCIGNJL-ZHHPLPSFSA-N 0 3 436.552 4.192 50 30 IIEAHN CCOc1cc(Br)c(CC(=O)C(C#N)c2nc(C)cc(C)n2)cc1OCC ZINC000095951452 520649577 /nfs/dbraw/zinc/64/95/77/520649577.db2.gz XMZJDWBEWWSBHH-HNNXBMFYSA-N 0 3 432.318 4.072 50 30 IIEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CC=C(c4ccc(F)cc4)CC3)C(=O)O[C@@H]1C2 ZINC000012863327 525348014 /nfs/dbraw/zinc/34/80/14/525348014.db2.gz MHXARIVPIJEABA-WIAZEZMVSA-N 0 3 425.544 4.442 50 30 biogenic IIEAHN O=C1C[C@H](c2c(F)cccc2Cl)[C@@H](n2cncn2)C(=O)C1[C@@H]1NCCc2ccccc21 ZINC000013598827 527031908 /nfs/dbraw/zinc/03/19/08/527031908.db2.gz ADLQZXHMGGBTEF-UJUVCNOISA-N 0 3 438.890 4.067 50 30 IIEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000008838012 556226462 /nfs/dbraw/zinc/22/64/62/556226462.db2.gz SFCQQDTZBGGEQP-HSZRJFAPSA-N 0 3 436.552 4.312 50 30 IIEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H](C)c1ccccc1Cl ZINC000032777100 556327826 /nfs/dbraw/zinc/32/78/26/556327826.db2.gz FQUZVSZUIFMTTE-QGZVFWFLSA-N 0 3 448.036 4.115 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000019831063 556926473 /nfs/dbraw/zinc/92/64/73/556926473.db2.gz XETXDEDQPRBKSM-HXUWFJFHSA-N 0 3 430.907 4.399 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000019831063 556926476 /nfs/dbraw/zinc/92/64/76/556926476.db2.gz XETXDEDQPRBKSM-HXUWFJFHSA-N 0 3 430.907 4.399 50 30 IIEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1C ZINC000019928753 556946671 /nfs/dbraw/zinc/94/66/71/556946671.db2.gz WCMGTXYIZWCDLM-DEOSSOPVSA-N 0 3 448.563 4.398 50 30 IIEAHN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019972578 556956523 /nfs/dbraw/zinc/95/65/23/556956523.db2.gz NALPXFZDTFMYMC-QHCPKHFHSA-N 0 3 436.552 4.096 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000020135592 556988314 /nfs/dbraw/zinc/98/83/14/556988314.db2.gz WHYAUIKWFJOMIT-FQEVSTJZSA-N 0 3 430.907 4.399 50 30 IIEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020192246 556996571 /nfs/dbraw/zinc/99/65/71/556996571.db2.gz YLDJCYHXKFOFLJ-HSZRJFAPSA-N 0 3 436.552 4.314 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1 ZINC000020436789 557016458 /nfs/dbraw/zinc/01/64/58/557016458.db2.gz BRJCEJFIBFNOHP-QHCPKHFHSA-N 0 3 436.552 4.394 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1 ZINC000020436789 557016462 /nfs/dbraw/zinc/01/64/62/557016462.db2.gz BRJCEJFIBFNOHP-QHCPKHFHSA-N 0 3 436.552 4.394 50 30 IIEAHN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1 ZINC000102170064 557313985 /nfs/dbraw/zinc/31/39/85/557313985.db2.gz GYFHQHTZZPLBBT-ZHHPLPSFSA-N 0 3 436.552 4.095 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102720351 557368966 /nfs/dbraw/zinc/36/89/66/557368966.db2.gz MTFZUYYNIDYFMU-ZHHPLPSFSA-N 0 3 436.552 4.192 50 30 IIEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000102875894 557397152 /nfs/dbraw/zinc/39/71/52/557397152.db2.gz MXYMBQFQUWEDDM-HOGKFDNTSA-N 0 3 440.540 4.140 50 30 IIEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1 ZINC000102894724 557406066 /nfs/dbraw/zinc/40/60/66/557406066.db2.gz CDBNLZCWEHOUIS-AYWGPLOBSA-N 0 3 436.552 4.239 50 30 IIEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000104188578 568900818 /nfs/dbraw/zinc/90/08/18/568900818.db2.gz OINWPRYESLWMMS-WOOAAIBNSA-N 0 3 433.335 4.367 50 30 IIEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020191958 569355695 /nfs/dbraw/zinc/35/56/95/569355695.db2.gz SLXLNVAUHLCHDW-QHCPKHFHSA-N 0 3 436.552 4.396 50 30 IIEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)c1 ZINC000020191958 569355696 /nfs/dbraw/zinc/35/56/96/569355696.db2.gz SLXLNVAUHLCHDW-QHCPKHFHSA-N 0 3 436.552 4.396 50 30 IIEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(F)cc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000004073672 569458617 /nfs/dbraw/zinc/45/86/17/569458617.db2.gz WGYIDYTZAFWUIB-OOZCZYHYSA-N 0 3 425.544 4.440 50 30 biogenic IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1OC ZINC000008900967 569484299 /nfs/dbraw/zinc/48/42/99/569484299.db2.gz JWKXRHJPCFRYDT-ZHHPLPSFSA-N 0 3 448.519 4.205 50 30 IIEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000009065561 569499709 /nfs/dbraw/zinc/49/97/09/569499709.db2.gz MDTMHMYSUKGTPE-NXLSWJSLSA-N 0 3 448.563 4.323 50 30 IIEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009065561 569499710 /nfs/dbraw/zinc/49/97/10/569499710.db2.gz MDTMHMYSUKGTPE-NXLSWJSLSA-N 0 3 448.563 4.323 50 30 IIEAHN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000245310990 569502598 /nfs/dbraw/zinc/50/25/98/569502598.db2.gz KYALBPLGYULVJR-VSKRKVRLSA-N 0 3 429.863 4.263 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009178237 569509837 /nfs/dbraw/zinc/50/98/37/569509837.db2.gz BYSABKSGTDAHEV-NHFXJNLRSA-N 0 3 430.907 4.243 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009178237 569509838 /nfs/dbraw/zinc/50/98/38/569509838.db2.gz BYSABKSGTDAHEV-NHFXJNLRSA-N 0 3 430.907 4.243 50 30 IIEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1 ZINC000009243829 569515003 /nfs/dbraw/zinc/51/50/03/569515003.db2.gz QVQMMMYKJOTNCT-QHCPKHFHSA-N 0 3 436.552 4.396 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1 ZINC000009271177 569517714 /nfs/dbraw/zinc/51/77/14/569517714.db2.gz ZJGNBUNTXKDGRF-ZHHPLPSFSA-N 0 3 448.519 4.205 50 30 IIEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000009302118 569520762 /nfs/dbraw/zinc/52/07/62/569520762.db2.gz DNOFLEWNEFCVSN-ZHHPLPSFSA-N 0 3 434.536 4.015 50 30 IIEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009302118 569520763 /nfs/dbraw/zinc/52/07/63/569520763.db2.gz DNOFLEWNEFCVSN-ZHHPLPSFSA-N 0 3 434.536 4.015 50 30 IIEAHN C=CCC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1 ZINC000036309062 518722691 /nfs/dbraw/zinc/72/26/91/518722691.db2.gz AXOYKXGUTXAZAK-REWPJTCUSA-N 0 3 442.625 4.292 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F ZINC000008837391 520648539 /nfs/dbraw/zinc/64/85/39/520648539.db2.gz GEPGCKRCCFCSEY-MOBKVPTQSA-N 0 3 436.483 4.335 50 30 IIEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020109462 521235559 /nfs/dbraw/zinc/23/55/59/521235559.db2.gz FYXLBNDNSUIMLA-OAQYLSRUSA-N 0 3 442.943 4.269 50 30 IIEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000013123352 521237255 /nfs/dbraw/zinc/23/72/55/521237255.db2.gz HATRABWBOPCWJU-JOCHJYFZSA-N 0 3 440.515 4.145 50 30 IIEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000013123352 521237264 /nfs/dbraw/zinc/23/72/64/521237264.db2.gz HATRABWBOPCWJU-JOCHJYFZSA-N 0 3 440.515 4.145 50 30 IIEAHN CCOC(=O)[C@]1(Cc2ccccc2)CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000055153123 521356570 /nfs/dbraw/zinc/35/65/70/521356570.db2.gz RHUUTPZJFVIJKQ-VWLOTQADSA-N 0 3 425.594 4.259 50 30 IIEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000009271318 525758290 /nfs/dbraw/zinc/75/82/90/525758290.db2.gz RQOUZEHVCIGNJL-AYWGPLOBSA-N 0 3 436.552 4.192 50 30 IIEAHN O=C1C[C@@H](c2c(F)cccc2Cl)[C@@H](n2cncn2)C(=O)C1[C@@H]1NCCc2ccccc21 ZINC000036383384 527023209 /nfs/dbraw/zinc/02/32/09/527023209.db2.gz ADLQZXHMGGBTEF-ITEAAPOESA-N 0 3 438.890 4.067 50 30 IIEAHN C=CCNC(=O)N(Cc1cccc(C)c1)c1ccc(CC(=O)NCCN2CCCCC2)cc1 ZINC000034680149 555813385 /nfs/dbraw/zinc/81/33/85/555813385.db2.gz WXHFBOMBAKHWDU-UHFFFAOYSA-N 0 3 448.611 4.042 50 30 IIEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1C ZINC000009008348 556240222 /nfs/dbraw/zinc/24/02/22/556240222.db2.gz ZHVXNNPFOWUZQC-OAQYLSRUSA-N 0 3 442.581 4.375 50 30 IIEAHN C=CCn1c(SCC(=O)NC[C@H](c2ccccc2)N(C)C)nnc1C1CCCCC1 ZINC000032910819 556581621 /nfs/dbraw/zinc/58/16/21/556581621.db2.gz GZKSQUWEUKIVKJ-HXUWFJFHSA-N 0 3 427.618 4.023 50 30 IIEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccs2)cc1 ZINC000016734886 556633079 /nfs/dbraw/zinc/63/30/79/556633079.db2.gz LHGWDAAIAKUKCU-OAQYLSRUSA-N 0 3 440.565 4.233 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1C ZINC000019928647 556946352 /nfs/dbraw/zinc/94/63/52/556946352.db2.gz ILQXXRFTOSBFBY-QHCPKHFHSA-N 0 3 436.552 4.232 50 30 IIEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000019928935 556946944 /nfs/dbraw/zinc/94/69/44/556946944.db2.gz PABFTQUWSUZUGV-XMMPIXPASA-N 0 3 448.563 4.398 50 30 IIEAHN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019972579 556956556 /nfs/dbraw/zinc/95/65/56/556956556.db2.gz NALPXFZDTFMYMC-HSZRJFAPSA-N 0 3 436.552 4.096 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccs1 ZINC000020057257 556975000 /nfs/dbraw/zinc/97/50/00/556975000.db2.gz WZWPQWBAUHMPKX-OAQYLSRUSA-N 0 3 442.581 4.455 50 30 IIEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(N(C)C)cc1 ZINC000024193019 557140485 /nfs/dbraw/zinc/14/04/85/557140485.db2.gz UTTZTCFQKUMNNF-HSZRJFAPSA-N 0 3 447.535 4.029 50 30 IIEAHN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN[C@H](C)c2ccc3c(c2)CCCC3)c1C#N ZINC000014165255 557312518 /nfs/dbraw/zinc/31/25/18/557312518.db2.gz BHCKVAFRQICGSI-JPYJTQIMSA-N 0 3 434.584 4.324 50 30 IIEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000104202295 557453074 /nfs/dbraw/zinc/45/30/74/557453074.db2.gz ISQHPCCMMOKMHY-GROYHEBESA-N 0 3 439.364 4.428 50 30 IIEAHN C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(CC)CC)c1 ZINC000002424503 569302362 /nfs/dbraw/zinc/30/23/62/569302362.db2.gz ZJSLAFNSPDXFAG-HSZRJFAPSA-N 0 3 432.520 4.245 50 30 IIEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020229683 569356953 /nfs/dbraw/zinc/35/69/53/569356953.db2.gz JWMRQMJWTJHGIB-NRFANRHFSA-N 0 3 442.943 4.269 50 30 IIEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009043452 569497862 /nfs/dbraw/zinc/49/78/62/569497862.db2.gz YDZKPTJMOGNMAR-JBCNATCCSA-N 0 3 440.565 4.076 50 30 IIEAHN Cc1cnn(CCN(CCCOc2ccc(C#N)cc2)CCCOc2ccc(C#N)cc2)c1 ZINC000069979282 569526810 /nfs/dbraw/zinc/52/68/10/569526810.db2.gz GOHMCYXTVYLGBE-UHFFFAOYSA-N 0 3 443.551 4.175 50 30 IIEAHN C=CCC[C@@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1 ZINC000036309060 518712021 /nfs/dbraw/zinc/71/20/21/518712021.db2.gz AXOYKXGUTXAZAK-OFNKIYASSA-N 0 3 442.625 4.292 50 30 IIEAHN C=CCOC[C@H](O)CN(CCC)Cc1c(-c2ccccc2)noc1N1CCC(C)CC1 ZINC000036249885 518992195 /nfs/dbraw/zinc/99/21/95/518992195.db2.gz XKQQXOXSAUTKSQ-JOCHJYFZSA-N 0 3 427.589 4.353 50 30 IIEAHN C=C[C@](C)(O)CN1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2)CC1 ZINC000036316573 519305358 /nfs/dbraw/zinc/30/53/58/519305358.db2.gz CZJDESNEMNCRSM-MHZLTWQESA-N 0 3 428.580 4.102 50 30 IIEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1 ZINC000102894726 520851911 /nfs/dbraw/zinc/85/19/11/520851911.db2.gz CDBNLZCWEHOUIS-ZHHPLPSFSA-N 0 3 436.552 4.239 50 30 IIEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC=C(c5ccc(F)cc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000012866190 524227649 /nfs/dbraw/zinc/22/76/49/524227649.db2.gz WGYIDYTZAFWUIB-LOQISJBFSA-N 0 3 425.544 4.440 50 30 biogenic IIEAHN Cc1ccc(-c2ccc(CCC(=O)NCCN(C)C)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023334731 525750630 /nfs/dbraw/zinc/75/06/30/525750630.db2.gz LRKJVKFIELUVMC-UHFFFAOYSA-N 0 3 428.580 4.438 50 30 IIEAHN O=C1C[C@@H](c2c(F)cccc2Cl)[C@@H](n2cncn2)C(=O)C1[C@H]1NCCc2ccccc21 ZINC000036383383 527022768 /nfs/dbraw/zinc/02/27/68/527022768.db2.gz ADLQZXHMGGBTEF-UZQPLGKSSA-N 0 3 438.890 4.067 50 30 IIEAHN CC1(C)Cc2c(C#N)c(SCc3ccccc3Cl)nc(N3CCNCC3)c2CO1 ZINC000009047986 534943442 /nfs/dbraw/zinc/94/34/42/534943442.db2.gz YNIVUDLEJFOCPK-UHFFFAOYSA-N 0 3 428.989 4.160 50 30 IIEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1 ZINC000009236895 556264446 /nfs/dbraw/zinc/26/44/46/556264446.db2.gz JCRCZJIWSDBAAP-HXUWFJFHSA-N 0 3 428.554 4.067 50 30 IIEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000020119889 556987528 /nfs/dbraw/zinc/98/75/28/556987528.db2.gz UHXMOESFQBWMPD-QHCPKHFHSA-N 0 3 436.552 4.314 50 30 IIEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020119889 556987529 /nfs/dbraw/zinc/98/75/29/556987529.db2.gz UHXMOESFQBWMPD-QHCPKHFHSA-N 0 3 436.552 4.314 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020230966 557001749 /nfs/dbraw/zinc/00/17/49/557001749.db2.gz URVCHKDFKXQYDU-HSZRJFAPSA-N 0 3 436.552 4.394 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020230966 557001751 /nfs/dbraw/zinc/00/17/51/557001751.db2.gz URVCHKDFKXQYDU-HSZRJFAPSA-N 0 3 436.552 4.394 50 30 IIEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1C ZINC000102932409 557412945 /nfs/dbraw/zinc/41/29/45/557412945.db2.gz VROUSIXTFHYMBU-JBCNATCCSA-N 0 3 442.581 4.219 50 30 IIEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2)cc1 ZINC000016732299 568792791 /nfs/dbraw/zinc/79/27/91/568792791.db2.gz CVQGHAVBTFORBC-QHCPKHFHSA-N 0 3 434.536 4.172 50 30 IIEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2)cc1 ZINC000016732299 568792792 /nfs/dbraw/zinc/79/27/92/568792792.db2.gz CVQGHAVBTFORBC-QHCPKHFHSA-N 0 3 434.536 4.172 50 30 IIEAHN CC(C)Oc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020227765 569357040 /nfs/dbraw/zinc/35/70/40/569357040.db2.gz QPEFHWIJNUWSLE-HXUWFJFHSA-N 0 3 428.554 4.065 50 30 IIEAHN COc1cccc(NC(=O)N2CCC[C@]3(C2)Nc2cccnc2N=C3NC2CCCC2)c1 ZINC000096309827 569392500 /nfs/dbraw/zinc/39/25/00/569392500.db2.gz ZAWDHZKTHOWXRB-XMMPIXPASA-N 0 3 434.544 4.335 50 30 biogenic IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(Cl)c1 ZINC000008836386 569478005 /nfs/dbraw/zinc/47/80/05/569478005.db2.gz RKYBGWZPVKEURN-YDJIHCHBSA-N 0 3 430.907 4.243 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(Cl)c1 ZINC000008836386 569478006 /nfs/dbraw/zinc/47/80/06/569478006.db2.gz RKYBGWZPVKEURN-YDJIHCHBSA-N 0 3 430.907 4.243 50 30 IIEAHN C#CCOC[C@@H](O)CN(CCC(C)C)Cc1c(-c2ccccc2)noc1N(C)C(C)C ZINC000036249909 518298485 /nfs/dbraw/zinc/29/84/85/518298485.db2.gz CXSOETCBOVWZEO-QFIPXVFZSA-N 0 3 427.589 4.045 50 30 IIEAHN O[C@H](CNCc1ccc(Cl)cc1)CO/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1 ZINC000012369013 526277361 /nfs/dbraw/zinc/27/73/61/526277361.db2.gz JHYPUIPZEJEFFE-XIDZHNATSA-N 0 3 441.742 4.489 50 30 IIEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000008838045 556226409 /nfs/dbraw/zinc/22/64/09/556226409.db2.gz ZDNCDMXSWMMSRR-QHCPKHFHSA-N 0 3 434.536 4.090 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000015722465 556545236 /nfs/dbraw/zinc/54/52/36/556545236.db2.gz MVKQXALUOUGMNW-JOPVOSQUSA-N 0 3 434.536 4.015 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1 ZINC000020149941 556990935 /nfs/dbraw/zinc/99/09/35/556990935.db2.gz LDJBPSUYTUBBMS-JOCHJYFZSA-N 0 3 436.483 4.492 50 30 IIEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020192682 556996675 /nfs/dbraw/zinc/99/66/75/556996675.db2.gz JAFZOOLCAWKTAJ-QFIPXVFZSA-N 0 3 440.515 4.145 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000102882614 557408446 /nfs/dbraw/zinc/40/84/46/557408446.db2.gz DPXGBPLUVPJBBI-AYWGPLOBSA-N 0 3 436.552 4.076 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000102882614 557408448 /nfs/dbraw/zinc/40/84/48/557408448.db2.gz DPXGBPLUVPJBBI-AYWGPLOBSA-N 0 3 436.552 4.076 50 30 IIEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1 ZINC000020190014 569355667 /nfs/dbraw/zinc/35/56/67/569355667.db2.gz PHLVDHWYOLYRBC-QHCPKHFHSA-N 0 3 436.552 4.314 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1 ZINC000020190014 569355668 /nfs/dbraw/zinc/35/56/68/569355668.db2.gz PHLVDHWYOLYRBC-QHCPKHFHSA-N 0 3 436.552 4.314 50 30 IIEAHN CC(C)Oc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020227762 569357060 /nfs/dbraw/zinc/35/70/60/569357060.db2.gz QPEFHWIJNUWSLE-FQEVSTJZSA-N 0 3 428.554 4.065 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(F)c1 ZINC000008921421 569486832 /nfs/dbraw/zinc/48/68/32/569486832.db2.gz UNSQFHVWGPILAB-HOGKFDNTSA-N 0 3 436.483 4.335 50 30 IIEAHN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc21)N1CCCC1 ZINC000010334065 569581082 /nfs/dbraw/zinc/58/10/82/569581082.db2.gz GQLASQYGNBPFRV-QHCPKHFHSA-N 0 3 446.938 4.257 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000102513561 523370175 /nfs/dbraw/zinc/37/01/75/523370175.db2.gz BAUMEUWZZHOAEJ-JBCNATCCSA-N 0 3 442.943 4.030 50 30 IIEAHN Cc1cc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)ccc1OCC(C)C ZINC000009339534 556283222 /nfs/dbraw/zinc/28/32/22/556283222.db2.gz YFAHFVPSTPKBIE-OAQYLSRUSA-N 0 3 442.581 4.231 50 30 IIEAHN C=CCN(C)Cc1ccc(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1 ZINC000072281968 556464585 /nfs/dbraw/zinc/46/45/85/556464585.db2.gz WIDNIOHMDJLHHR-UHFFFAOYSA-N 0 3 444.373 4.086 50 30 IIEAHN N#Cc1ccc(Oc2cccc(C(=O)NCc3ccccc3CN3CCC(O)CC3)c2)cc1 ZINC000072306656 556559348 /nfs/dbraw/zinc/55/93/48/556559348.db2.gz GCULPEBLVXMBDZ-UHFFFAOYSA-N 0 3 441.531 4.237 50 30 IIEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1C ZINC000016701294 556629848 /nfs/dbraw/zinc/62/98/48/556629848.db2.gz VSFRZZQMSRHLRO-HSZRJFAPSA-N 0 3 434.536 4.090 50 30 IIEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C ZINC000019928755 556946554 /nfs/dbraw/zinc/94/65/54/556946554.db2.gz WCMGTXYIZWCDLM-XMMPIXPASA-N 0 3 448.563 4.398 50 30 IIEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000019928933 556946954 /nfs/dbraw/zinc/94/69/54/556946954.db2.gz PABFTQUWSUZUGV-DEOSSOPVSA-N 0 3 448.563 4.398 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000019938567 556952695 /nfs/dbraw/zinc/95/26/95/556952695.db2.gz IRENLJCEWLFUEK-HXUWFJFHSA-N 0 3 430.907 4.399 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000019938567 556952698 /nfs/dbraw/zinc/95/26/98/556952698.db2.gz IRENLJCEWLFUEK-HXUWFJFHSA-N 0 3 430.907 4.399 50 30 IIEAHN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN[C@@H](C)c2ccc3c(c2)CCCC3)c1C#N ZINC000014165260 557312529 /nfs/dbraw/zinc/31/25/29/557312529.db2.gz BHCKVAFRQICGSI-MBSDFSHPSA-N 0 3 434.584 4.324 50 30 IIEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102374119 557321141 /nfs/dbraw/zinc/32/11/41/557321141.db2.gz GEUHCJHJEIPMQY-ZHHPLPSFSA-N 0 3 436.552 4.156 50 30 IIEAHN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000102735103 557372412 /nfs/dbraw/zinc/37/24/12/557372412.db2.gz DQSWCOQEVIDKDJ-WZLGSTDNSA-N 0 3 448.563 4.117 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1 ZINC000102894531 557406001 /nfs/dbraw/zinc/40/60/01/557406001.db2.gz VPVBTROYTJAODX-ZHHPLPSFSA-N 0 3 436.552 4.237 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1 ZINC000102894531 557406006 /nfs/dbraw/zinc/40/60/06/557406006.db2.gz VPVBTROYTJAODX-ZHHPLPSFSA-N 0 3 436.552 4.237 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C)cc1 ZINC000102882613 557408325 /nfs/dbraw/zinc/40/83/25/557408325.db2.gz DPXGBPLUVPJBBI-ZHHPLPSFSA-N 0 3 436.552 4.076 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C)cc1 ZINC000102882613 557408326 /nfs/dbraw/zinc/40/83/26/557408326.db2.gz DPXGBPLUVPJBBI-ZHHPLPSFSA-N 0 3 436.552 4.076 50 30 IIEAHN C=C(C)CN(CC)Cc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)ccc1OC ZINC000101250723 568791949 /nfs/dbraw/zinc/79/19/49/568791949.db2.gz IFHQLPZFIALOEH-UPVQGACJSA-N 0 3 433.552 4.263 50 30 IIEAHN COc1cccc(C(=O)N=C(Nc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)c1 ZINC000015729018 568813213 /nfs/dbraw/zinc/81/32/13/568813213.db2.gz MXKHYQFFMUFPCV-UHFFFAOYSA-N 0 3 438.547 4.393 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(OC)cc1 ZINC000020149658 569336330 /nfs/dbraw/zinc/33/63/30/569336330.db2.gz KATCRBBPQUSWKR-QHCPKHFHSA-N 0 3 448.519 4.362 50 30 IIEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020191962 569355838 /nfs/dbraw/zinc/35/58/38/569355838.db2.gz SLXLNVAUHLCHDW-HSZRJFAPSA-N 0 3 436.552 4.396 50 30 IIEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)c1 ZINC000020191962 569355839 /nfs/dbraw/zinc/35/58/39/569355839.db2.gz SLXLNVAUHLCHDW-HSZRJFAPSA-N 0 3 436.552 4.396 50 30 IIEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020264345 569358463 /nfs/dbraw/zinc/35/84/63/569358463.db2.gz KPSWDZMMSAHJNG-JOCHJYFZSA-N 0 3 440.540 4.297 50 30 IIEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020264342 569358539 /nfs/dbraw/zinc/35/85/39/569358539.db2.gz KPSWDZMMSAHJNG-QFIPXVFZSA-N 0 3 440.540 4.297 50 30 IIEAHN CCOc1ccc(C(=O)N2CCC[C@]3(C2)Nc2cccnc2N=C3NC2CCCC2)cc1 ZINC000096309775 569392401 /nfs/dbraw/zinc/39/24/01/569392401.db2.gz DMWJAOXDZTZXIP-RUZDIDTESA-N 0 3 433.556 4.334 50 30 biogenic IIEAHN CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000008984640 569494779 /nfs/dbraw/zinc/49/47/79/569494779.db2.gz NCJFEDFWGLDTQJ-ZHHPLPSFSA-N 0 3 448.519 4.205 50 30 IIEAHN C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(CC)CC)c1 ZINC000002424502 519062841 /nfs/dbraw/zinc/06/28/41/519062841.db2.gz ZJSLAFNSPDXFAG-QHCPKHFHSA-N 0 3 432.520 4.245 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000019358595 556745673 /nfs/dbraw/zinc/74/56/73/556745673.db2.gz NUROKGOXRXWAGP-QFIPXVFZSA-N 0 3 440.515 4.063 50 30 IIEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)cc1 ZINC000019938542 556952576 /nfs/dbraw/zinc/95/25/76/556952576.db2.gz MWWVTWLNVUXNID-QFIPXVFZSA-N 0 3 440.515 4.145 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)cc1 ZINC000019938542 556952577 /nfs/dbraw/zinc/95/25/77/556952577.db2.gz MWWVTWLNVUXNID-QFIPXVFZSA-N 0 3 440.515 4.145 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C)cc1 ZINC000020079508 556978739 /nfs/dbraw/zinc/97/87/39/556978739.db2.gz ZFTHYUQXZGEVFP-HSZRJFAPSA-N 0 3 436.552 4.232 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C)cc1 ZINC000020079508 556978743 /nfs/dbraw/zinc/97/87/43/556978743.db2.gz ZFTHYUQXZGEVFP-HSZRJFAPSA-N 0 3 436.552 4.232 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1 ZINC000020219852 556999975 /nfs/dbraw/zinc/99/99/75/556999975.db2.gz WYVDNFIMSGLOSX-JOCHJYFZSA-N 0 3 448.519 4.362 50 30 IIEAHN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN[C@@H](C)c2ccc3c(c2)CCCC3)c1C#N ZINC000014165269 557312383 /nfs/dbraw/zinc/31/23/83/557312383.db2.gz BHCKVAFRQICGSI-FDDCHVKYSA-N 0 3 434.584 4.324 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000020265016 569358641 /nfs/dbraw/zinc/35/86/41/569358641.db2.gz SSYCTKIXNMXAID-NRFANRHFSA-N 0 3 442.943 4.187 50 30 IIEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000009065560 569499669 /nfs/dbraw/zinc/49/96/69/569499669.db2.gz MDTMHMYSUKGTPE-SBXHHDGASA-N 0 3 448.563 4.323 50 30 IIEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009065560 569499670 /nfs/dbraw/zinc/49/96/70/569499670.db2.gz MDTMHMYSUKGTPE-SBXHHDGASA-N 0 3 448.563 4.323 50 30 IIEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1 ZINC000009339569 569523756 /nfs/dbraw/zinc/52/37/56/569523756.db2.gz NTMSNPBILSTBKN-AYWGPLOBSA-N 0 3 436.552 4.157 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1 ZINC000009339569 569523757 /nfs/dbraw/zinc/52/37/57/569523757.db2.gz NTMSNPBILSTBKN-AYWGPLOBSA-N 0 3 436.552 4.157 50 30 IIEAHN C#CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@H](C)CC ZINC000036316224 518299605 /nfs/dbraw/zinc/29/96/05/518299605.db2.gz XKQMEADLIKYDSS-GGAORHGYSA-N 0 3 447.579 4.491 50 30 IIEAHN C#CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C ZINC000036308087 518310548 /nfs/dbraw/zinc/31/05/48/518310548.db2.gz LJSDHBJJOBZTBO-HSZRJFAPSA-N 0 3 447.579 4.348 50 30 IIEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(OC)c(OC)cc5C4)[C@H]3C[C@H]12 ZINC000012886486 518662116 /nfs/dbraw/zinc/66/21/16/518662116.db2.gz WTPYXBISXXLCCB-NAJCILGRSA-N 0 3 425.569 4.376 50 30 biogenic IIEAHN C=CCOc1ccc(/C=C/C(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)cc1OC ZINC000040162127 519011123 /nfs/dbraw/zinc/01/11/23/519011123.db2.gz JQQGOELVSCMCNN-RSNBEDGSSA-N 0 3 448.563 4.378 50 30 IIEAHN CCOc1ccc(C(=O)N2CCC[C@@]3(C2)Nc2cccnc2N=C3NC2CCCC2)cc1 ZINC000096309776 520895994 /nfs/dbraw/zinc/89/59/94/520895994.db2.gz DMWJAOXDZTZXIP-VWLOTQADSA-N 0 3 433.556 4.334 50 30 biogenic IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1Cl ZINC000013127306 523553539 /nfs/dbraw/zinc/55/35/39/523553539.db2.gz ORNDBZDPUWSXEW-HXUWFJFHSA-N 0 3 446.906 4.018 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(OC)cc1 ZINC000015722462 556545222 /nfs/dbraw/zinc/54/52/22/556545222.db2.gz MVKQXALUOUGMNW-VLSFKVKESA-N 0 3 434.536 4.015 50 30 IIEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1 ZINC000016732509 556631811 /nfs/dbraw/zinc/63/18/11/556631811.db2.gz XBMGDTSATKREHQ-DEOSSOPVSA-N 0 3 448.563 4.480 50 30 IIEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1 ZINC000016732509 556631813 /nfs/dbraw/zinc/63/18/13/556631813.db2.gz XBMGDTSATKREHQ-DEOSSOPVSA-N 0 3 448.563 4.480 50 30 IIEAHN CCOc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000016736598 556633628 /nfs/dbraw/zinc/63/36/28/556633628.db2.gz OZECRDNYZCGXRH-JOPVOSQUSA-N 0 3 434.536 4.015 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020029293 556968115 /nfs/dbraw/zinc/96/81/15/556968115.db2.gz LEHABFYQDXKERK-HSZRJFAPSA-N 0 3 436.552 4.349 50 30 IIEAHN O=C(c1[nH]nc2ccccc21)N1CCC[C@]2(C1)Nc1ccccc1NC2=NC1CCCC1 ZINC000097087105 556983151 /nfs/dbraw/zinc/98/31/51/556983151.db2.gz BYPPVBULENDLIK-RUZDIDTESA-N 0 3 428.540 4.416 50 30 IIEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(C)cc3)oc21 ZINC000020219436 556999840 /nfs/dbraw/zinc/99/98/40/556999840.db2.gz BNFDBSKXDDLTTD-JOCHJYFZSA-N 0 3 448.519 4.280 50 30 IIEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000102858200 557399137 /nfs/dbraw/zinc/39/91/37/557399137.db2.gz LSTIYOXTSWLBEL-MRJHHRETSA-N 0 3 442.943 4.112 50 30 IIEAHN Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1CNCCCc1[nH]nc(N)c1C#N ZINC000013112549 569310476 /nfs/dbraw/zinc/31/04/76/569310476.db2.gz FMLONXIXWCOMCV-UHFFFAOYSA-N 0 3 445.502 4.012 50 30 IIEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1 ZINC000020190010 569355687 /nfs/dbraw/zinc/35/56/87/569355687.db2.gz PHLVDHWYOLYRBC-HSZRJFAPSA-N 0 3 436.552 4.314 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1 ZINC000020190010 569355688 /nfs/dbraw/zinc/35/56/88/569355688.db2.gz PHLVDHWYOLYRBC-HSZRJFAPSA-N 0 3 436.552 4.314 50 30 IIEAHN CSc1nc(N2CCN(CCCc3ccccc3)CC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000095477929 569373365 /nfs/dbraw/zinc/37/33/65/569373365.db2.gz SXWGXLCMLZCDQX-UHFFFAOYSA-N 0 3 436.625 4.281 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1 ZINC000009007878 569496228 /nfs/dbraw/zinc/49/62/28/569496228.db2.gz KYWJDSZNLHIZCW-JBCNATCCSA-N 0 3 442.943 4.112 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1 ZINC000009007878 569496229 /nfs/dbraw/zinc/49/62/29/569496229.db2.gz KYWJDSZNLHIZCW-JBCNATCCSA-N 0 3 442.943 4.112 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000009339563 569523761 /nfs/dbraw/zinc/52/37/61/569523761.db2.gz DIGKNTCAQVPERH-MRJHHRETSA-N 0 3 442.943 4.030 50 30 IIEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1C ZINC000013427142 520325891 /nfs/dbraw/zinc/32/58/91/520325891.db2.gz AGJDTYFKOHFYES-QHCPKHFHSA-N 0 3 436.552 4.314 50 30 IIEAHN CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC3CC[NH+](C(C)C)CC3)c2)cc1 ZINC000012526301 521210164 /nfs/dbraw/zinc/21/01/64/521210164.db2.gz KBOSYVGPYAXZPS-UHFFFAOYSA-N 0 3 445.585 4.064 50 30 IIEAHN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1cccs1)N1CCC(C)CC1 ZINC000013000670 523479305 /nfs/dbraw/zinc/47/93/05/523479305.db2.gz TUPYTLNFCXRNFP-PXNSSMCTSA-N 0 3 449.580 4.357 50 30 IIEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1Cl ZINC000013127307 523551810 /nfs/dbraw/zinc/55/18/10/523551810.db2.gz ORNDBZDPUWSXEW-FQEVSTJZSA-N 0 3 446.906 4.018 50 30 IIEAHN Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1 ZINC000013569908 525354372 /nfs/dbraw/zinc/35/43/72/525354372.db2.gz ZMBBJEACTPDORP-QHCPKHFHSA-N 0 3 436.552 4.312 50 30 IIEAHN N#CC(C(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1 ZINC000051104433 526504407 /nfs/dbraw/zinc/50/44/07/526504407.db2.gz ZKQOWLYMBHLYLI-ACQXMXPUSA-N 0 3 448.548 4.017 50 30 IIEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)ccc1OC(C)C ZINC000008744137 556208494 /nfs/dbraw/zinc/20/84/94/556208494.db2.gz GTOSMQGYTNNGIH-QHCPKHFHSA-N 0 3 436.552 4.312 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1Cl ZINC000008836127 556226023 /nfs/dbraw/zinc/22/60/23/556226023.db2.gz KJXZMGDDQSIRJQ-HXUWFJFHSA-N 0 3 446.931 4.170 50 30 IIEAHN CCOc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000016736596 556633573 /nfs/dbraw/zinc/63/35/73/556633573.db2.gz OZECRDNYZCGXRH-VLSFKVKESA-N 0 3 434.536 4.015 50 30 IIEAHN C=CCn1c(SCCN2CCCCCC2)nnc1C1CCN(Cc2ccccn2)CC1 ZINC000299781178 556695902 /nfs/dbraw/zinc/69/59/02/556695902.db2.gz DHKKMEQWFXLQHV-UHFFFAOYSA-N 0 3 440.661 4.207 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(Cl)c1 ZINC000019938577 556952642 /nfs/dbraw/zinc/95/26/42/556952642.db2.gz RCZMGCBXARHNGK-HXUWFJFHSA-N 0 3 430.907 4.399 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(Cl)c1 ZINC000019938577 556952646 /nfs/dbraw/zinc/95/26/46/556952646.db2.gz RCZMGCBXARHNGK-HXUWFJFHSA-N 0 3 430.907 4.399 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000020135596 556988487 /nfs/dbraw/zinc/98/84/87/556988487.db2.gz WHYAUIKWFJOMIT-HXUWFJFHSA-N 0 3 430.907 4.399 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1 ZINC000020219851 556999994 /nfs/dbraw/zinc/99/99/94/556999994.db2.gz WYVDNFIMSGLOSX-QFIPXVFZSA-N 0 3 448.519 4.362 50 30 IIEAHN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000102735108 557372434 /nfs/dbraw/zinc/37/24/34/557372434.db2.gz DQSWCOQEVIDKDJ-IYGWJSLMSA-N 0 3 448.563 4.117 50 30 IIEAHN C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CC=C(c2ccc(F)cc2)CC1 ZINC000004073125 568760480 /nfs/dbraw/zinc/76/04/80/568760480.db2.gz MHXARIVPIJEABA-WJXVZKHPSA-N 0 3 425.544 4.442 50 30 biogenic IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@H]1c1ccc(OC)cc1 ZINC000016731150 568792495 /nfs/dbraw/zinc/79/24/95/568792495.db2.gz DEODPEUSHPCOIF-JOCHJYFZSA-N 0 3 440.515 4.063 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(C)c(F)c2)[C@H]1c1ccc(OC)cc1 ZINC000016731150 568792498 /nfs/dbraw/zinc/79/24/98/568792498.db2.gz DEODPEUSHPCOIF-JOCHJYFZSA-N 0 3 440.515 4.063 50 30 IIEAHN COc1ccc(C(=O)N=C(Nc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000015729089 568813282 /nfs/dbraw/zinc/81/32/82/568813282.db2.gz RMUPLHJNPXIUBW-UHFFFAOYSA-N 0 3 438.547 4.393 50 30 IIEAHN C=CCOc1ccccc1CN1CCC2(CC1)C(=O)N(CC)C(=O)N2CCc1ccccc1 ZINC000014538588 568826329 /nfs/dbraw/zinc/82/63/29/568826329.db2.gz GRSJZQJXQPJWQA-UHFFFAOYSA-N 0 3 447.579 4.113 50 30 IIEAHN CN1CCc2nc(SCC(=O)Nc3cccc(F)c3)c(C#N)c(-c3ccccc3)c2C1 ZINC000016189204 568872427 /nfs/dbraw/zinc/87/24/27/568872427.db2.gz GIFCNEHOZUFGQC-UHFFFAOYSA-N 0 3 432.524 4.478 50 30 IIEAHN CCOc1ccc(CC(=O)N2CCC[C@]3(C2)Nc2cccnc2N=C3NC2CCCC2)cc1 ZINC000096309807 569392442 /nfs/dbraw/zinc/39/24/42/569392442.db2.gz YHOCLBUXTDFQBK-AREMUKBSSA-N 0 3 447.583 4.263 50 30 biogenic IIEAHN O=C(Cc1c[nH]c2ccccc12)N1CCC[C@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309781 569392510 /nfs/dbraw/zinc/39/25/10/569392510.db2.gz NPTPDFSXKQAQFA-AREMUKBSSA-N 0 3 442.567 4.345 50 30 biogenic IIEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000008738738 569472750 /nfs/dbraw/zinc/47/27/50/569472750.db2.gz ACMTZLQDRIAVSJ-WOOAAIBNSA-N 0 3 433.335 4.367 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(Cl)c1 ZINC000009007491 569496124 /nfs/dbraw/zinc/49/61/24/569496124.db2.gz ZHMDVMUDDKDODH-SELCWUDQSA-N 0 3 447.988 4.177 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1Cl ZINC000009008610 569496307 /nfs/dbraw/zinc/49/63/07/569496307.db2.gz QSLBUMWOVYXUSH-OAQYLSRUSA-N 0 3 442.943 4.269 50 30 IIEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)cc1 ZINC000009235044 569514105 /nfs/dbraw/zinc/51/41/05/569514105.db2.gz STMQJKIHAYPYEC-JBCNATCCSA-N 0 3 438.911 4.460 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000009270644 569517695 /nfs/dbraw/zinc/51/76/95/569517695.db2.gz CXXJNWNDOWNBII-HOGKFDNTSA-N 0 3 440.540 4.139 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000009275515 569518355 /nfs/dbraw/zinc/51/83/55/569518355.db2.gz WOJANUTYNNVQMJ-MRJHHRETSA-N 0 3 426.944 4.412 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000009275515 569518356 /nfs/dbraw/zinc/51/83/56/569518356.db2.gz WOJANUTYNNVQMJ-MRJHHRETSA-N 0 3 426.944 4.412 50 30 IIEAHN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1 ZINC000009329381 569522935 /nfs/dbraw/zinc/52/29/35/569522935.db2.gz SQHDAULKXDCHPU-QHCPKHFHSA-N 0 3 436.552 4.251 50 30 IIEAHN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1 ZINC000009361279 569525850 /nfs/dbraw/zinc/52/58/50/569525850.db2.gz KRTFMBMWGNJYNM-OAQYLSRUSA-N 0 3 442.581 4.313 50 30 IIEAHN C=CCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 ZINC000010233150 569579492 /nfs/dbraw/zinc/57/94/92/569579492.db2.gz KCOHZPZNNSTWMN-XMMPIXPASA-N 0 3 446.547 4.472 50 30 IIEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000020229710 519019070 /nfs/dbraw/zinc/01/90/70/519019070.db2.gz SSQSAHKYSMNBRT-QHCPKHFHSA-N 0 3 434.536 4.090 50 30 IIEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000013551285 520656088 /nfs/dbraw/zinc/65/60/88/520656088.db2.gz OKHUGMDUYNSBGZ-NRFANRHFSA-N 0 3 442.943 4.269 50 30 IIEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000013551285 520656096 /nfs/dbraw/zinc/65/60/96/520656096.db2.gz OKHUGMDUYNSBGZ-NRFANRHFSA-N 0 3 442.943 4.269 50 30 IIEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000013123351 521266458 /nfs/dbraw/zinc/26/64/58/521266458.db2.gz HATRABWBOPCWJU-QFIPXVFZSA-N 0 3 440.515 4.145 50 30 IIEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000013123351 521266468 /nfs/dbraw/zinc/26/64/68/521266468.db2.gz HATRABWBOPCWJU-QFIPXVFZSA-N 0 3 440.515 4.145 50 30 IIEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc2ccccc2c1 ZINC000032776968 556327203 /nfs/dbraw/zinc/32/72/03/556327203.db2.gz DFLYAEDUIDVGAY-UHFFFAOYSA-N 0 3 435.597 4.377 50 30 IIEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H](C)c1ccccc1Cl ZINC000032777101 556327987 /nfs/dbraw/zinc/32/79/87/556327987.db2.gz FQUZVSZUIFMTTE-KRWDZBQOSA-N 0 3 448.036 4.115 50 30 IIEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000019358594 556745659 /nfs/dbraw/zinc/74/56/59/556745659.db2.gz NUROKGOXRXWAGP-JOCHJYFZSA-N 0 3 440.515 4.063 50 30 IIEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000020119891 556987452 /nfs/dbraw/zinc/98/74/52/556987452.db2.gz UHXMOESFQBWMPD-HSZRJFAPSA-N 0 3 436.552 4.314 50 30 IIEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020119891 556987455 /nfs/dbraw/zinc/98/74/55/556987455.db2.gz UHXMOESFQBWMPD-HSZRJFAPSA-N 0 3 436.552 4.314 50 30 IIEAHN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccco2)nc1C ZINC000003643566 568803467 /nfs/dbraw/zinc/80/34/67/568803467.db2.gz JSUXDTGKBDHPHC-QGZVFWFLSA-N 0 3 448.456 4.244 50 30 IIEAHN C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 ZINC000016752229 568830463 /nfs/dbraw/zinc/83/04/63/568830463.db2.gz VFQCVQPKEHIYRU-HSZRJFAPSA-N 0 3 432.520 4.163 50 30 IIEAHN Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)C[C@@H]2C)c1 ZINC000057380022 569432570 /nfs/dbraw/zinc/43/25/70/569432570.db2.gz PRAKNMCMUCYNKL-SNBLZRPZSA-N 0 3 438.612 4.031 50 30 biogenic IIEAHN COc1c2c(cc(CCN(C)C)c1/C=C/C(=O)c1ccc(Br)cc1)OCO2 ZINC000008789659 569475945 /nfs/dbraw/zinc/47/59/45/569475945.db2.gz BKEMLHYTEQVLPN-CMDGGOBGSA-N 0 3 432.314 4.187 50 30 biogenic IIEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000008893365 569483562 /nfs/dbraw/zinc/48/35/62/569483562.db2.gz BBZXKKPLMYYQIG-AYWGPLOBSA-N 0 3 434.536 4.015 50 30 IIEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)c1 ZINC000008893365 569483563 /nfs/dbraw/zinc/48/35/63/569483563.db2.gz BBZXKKPLMYYQIG-AYWGPLOBSA-N 0 3 434.536 4.015 50 30 IIEAHN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1 ZINC000009361278 569525880 /nfs/dbraw/zinc/52/58/80/569525880.db2.gz KRTFMBMWGNJYNM-NRFANRHFSA-N 0 3 442.581 4.313 50 30 IIEAHN