smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)[C@H]1CC=C(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)CC1 ZINC000071928318 518643915 /nfs/dbraw/zinc/64/39/15/518643915.db2.gz NRLHFCLKMFBIIK-CCLHPLFOSA-N 1 1 438.011 6.607 50 30 IKEAMO C=C(C)[C@H]1CC=C(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)CC1 ZINC000071928318 518643920 /nfs/dbraw/zinc/64/39/20/518643920.db2.gz NRLHFCLKMFBIIK-CCLHPLFOSA-N 1 1 438.011 6.607 50 30 IKEAMO C=C(C)[C@H]1CC=C(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)CC1 ZINC000022023242 518644303 /nfs/dbraw/zinc/64/43/03/518644303.db2.gz NRLHFCLKMFBIIK-DCFHFQCYSA-N 1 1 438.011 6.607 50 30 IKEAMO C=C(C)[C@H]1CC=C(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)CC1 ZINC000022023242 518644312 /nfs/dbraw/zinc/64/43/12/518644312.db2.gz NRLHFCLKMFBIIK-DCFHFQCYSA-N 1 1 438.011 6.607 50 30 IKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12 ZINC000012884821 518661536 /nfs/dbraw/zinc/66/15/36/518661536.db2.gz IUHODRMRSHJGHQ-IUSCBXDMSA-N 1 1 426.000 5.743 50 30 biogenic IKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306811 518712730 /nfs/dbraw/zinc/71/27/30/518712730.db2.gz PCBKROQRGSNNCD-OAQYLSRUSA-N 1 1 437.559 5.558 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316300 518713559 /nfs/dbraw/zinc/71/35/59/518713559.db2.gz PTRJRWVLENROIB-HSZRJFAPSA-N 1 1 433.596 5.766 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036345923 518714180 /nfs/dbraw/zinc/71/41/80/518714180.db2.gz LLJZTZSZBABHFL-XMMPIXPASA-N 1 1 433.596 5.821 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303920 518714258 /nfs/dbraw/zinc/71/42/58/518714258.db2.gz GUMQQLNKLVTDPC-HSZRJFAPSA-N 1 1 449.595 5.521 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C1CC1 ZINC000036316186 518715363 /nfs/dbraw/zinc/71/53/63/518715363.db2.gz PAOMXKQFIAJPAW-OAQYLSRUSA-N 1 1 435.543 5.310 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C1CC1 ZINC000036316042 518715947 /nfs/dbraw/zinc/71/59/47/518715947.db2.gz NYPKPGBSVCGHKE-HSZRJFAPSA-N 1 1 431.580 5.479 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)CC1CC1 ZINC000036306581 518716086 /nfs/dbraw/zinc/71/60/86/518716086.db2.gz GUZUNLQRNNRHDO-XMMPIXPASA-N 1 1 445.607 5.727 50 30 IKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C ZINC000036346779 518716354 /nfs/dbraw/zinc/71/63/54/518716354.db2.gz RZITUVPRJDDNCW-XMMPIXPASA-N 1 1 447.623 5.973 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C1CC1 ZINC000036306442 518716665 /nfs/dbraw/zinc/71/66/65/518716665.db2.gz AGPUBHZNHGVJCU-HSZRJFAPSA-N 1 1 431.580 5.479 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036346352 518716917 /nfs/dbraw/zinc/71/69/17/518716917.db2.gz XVAXQTMPAAQWTM-HSZRJFAPSA-N 1 1 435.543 5.404 50 30 IKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C ZINC000036308069 518717007 /nfs/dbraw/zinc/71/70/07/518717007.db2.gz KDLZVUWTZHCMOD-HSZRJFAPSA-N 1 1 433.596 5.665 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(C)C ZINC000036302021 518717521 /nfs/dbraw/zinc/71/75/21/518717521.db2.gz CXLRXWXUOYAIBV-HSZRJFAPSA-N 1 1 449.595 5.519 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036304554 518722546 /nfs/dbraw/zinc/72/25/46/518722546.db2.gz NEVFBBFLVGRZEP-QHCPKHFHSA-N 1 1 449.595 5.521 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C1CC1 ZINC000036316043 518723029 /nfs/dbraw/zinc/72/30/29/518723029.db2.gz NYPKPGBSVCGHKE-QHCPKHFHSA-N 1 1 431.580 5.479 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036302194 518723226 /nfs/dbraw/zinc/72/32/26/518723226.db2.gz AEGMFGUUVQAPHG-QHCPKHFHSA-N 1 1 449.595 5.521 50 30 IKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C ZINC000036307582 518723360 /nfs/dbraw/zinc/72/33/60/518723360.db2.gz FQCXGBLXKWODMX-QFIPXVFZSA-N 1 1 437.559 5.556 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342097 518724085 /nfs/dbraw/zinc/72/40/85/518724085.db2.gz KLUNIVGFUBSWIU-QHCPKHFHSA-N 1 1 437.559 5.651 50 30 IKEAMO C=CC[N@H+](CC(=O)N1N=C(c2cc(C)ccc2C)C[C@H]1c1cccc(F)c1)C1CCCC1 ZINC000036342757 518756156 /nfs/dbraw/zinc/75/61/56/518756156.db2.gz YKKMEFQUWZXNGN-SANMLTNESA-N 1 1 433.571 5.551 50 30 IKEAMO C=C[C@@](C)(O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036308712 519299343 /nfs/dbraw/zinc/29/93/43/519299343.db2.gz AHXBDSYSKYKTRT-AREMUKBSSA-N 1 1 435.568 5.131 50 30 IKEAMO C=C[C@](C)(O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC(C)C ZINC000036342159 519304076 /nfs/dbraw/zinc/30/40/76/519304076.db2.gz JNFYSPMKDPEOPA-MHZLTWQESA-N 1 1 449.595 5.377 50 30 IKEAMO C=C[C@](C)(O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036308783 519305150 /nfs/dbraw/zinc/30/51/50/519305150.db2.gz QJASSEXZISZCJS-MHZLTWQESA-N 1 1 447.579 5.131 50 30 IKEAMO C=C[C@](C)(O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)CC1CC1 ZINC000036308829 519305239 /nfs/dbraw/zinc/30/52/39/519305239.db2.gz KAGCFBDVDCENSY-SANMLTNESA-N 1 1 435.543 5.168 50 30 IKEAMO CC1(C)CCCN(c2nc(N3CCCCC3)c(C#N)c3c2C[N@H+](Cc2ccccc2)CC3)C1 ZINC000020790018 520328824 /nfs/dbraw/zinc/32/88/24/520328824.db2.gz GSKMJHBCJUZZCO-UHFFFAOYSA-N 1 1 443.639 5.128 50 30 IKEAMO CC1(C)CCCN(c2nc(N3CCCCC3)c(C#N)c3c2C[N@@H+](Cc2ccccc2)CC3)C1 ZINC000020790018 520328831 /nfs/dbraw/zinc/32/88/31/520328831.db2.gz GSKMJHBCJUZZCO-UHFFFAOYSA-N 1 1 443.639 5.128 50 30 IKEAMO [NH2+]=C(NOC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F)c1ccc(Cl)cc1 ZINC000012369156 526803860 /nfs/dbraw/zinc/80/38/60/526803860.db2.gz JDTKQDUEAOPONH-UHFFFAOYSA-N 1 1 443.208 5.750 50 30 IKEAMO C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)[N@H+](Cc1ccc(C)cc1)CC2 ZINC000034671790 555793052 /nfs/dbraw/zinc/79/30/52/555793052.db2.gz CUBSDPUTKIWKAF-RBISFHTESA-N 1 1 440.587 5.212 50 30 IKEAMO Cc1c(C(=O)ONC(=[NH2+])c2ccc(C(C)(C)C)cc2)sc2cc(C(C)(C)C)sc12 ZINC000008618125 556192906 /nfs/dbraw/zinc/19/29/06/556192906.db2.gz MQDQSHUGKHAKOF-UHFFFAOYSA-N 1 1 428.623 6.344 50 30 IKEAMO Cc1c(C(=O)ONC(=[NH2+])c2ccc(C(F)(F)F)cc2)sc2cc(C(C)(C)C)sc12 ZINC000008618127 556192949 /nfs/dbraw/zinc/19/29/49/556192949.db2.gz MZJYPUOCDGTUTN-UHFFFAOYSA-N 1 1 440.512 6.065 50 30 IKEAMO CCOC(=O)c1c(C)c(C(C)=O)sc1N=CC1=CC(=[NH+]Nc2ccccc2)C=CC1=O ZINC000015930630 556565117 /nfs/dbraw/zinc/56/51/17/556565117.db2.gz MZTNGDZVIGBGPT-ZXSYOUNQSA-N 1 1 435.505 6.307 50 30 IKEAMO COc1ccc(/C=[NH+]/CC[C@@H](c2ccccc2OC)[C@H]2CCOC(C)(C)C2)cc1OC ZINC000096448091 556814408 /nfs/dbraw/zinc/81/44/08/556814408.db2.gz ODWKEQAUZHUXKA-RDDXSWEBSA-N 1 1 425.569 5.510 50 30 biogenic IKEAMO Brc1ccccc1/C=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019848786 556930463 /nfs/dbraw/zinc/93/04/63/556930463.db2.gz LBIXGYYBZJHRRP-LGUFXXKBSA-N 1 1 434.381 5.190 50 30 IKEAMO N#Cc1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153762 557028752 /nfs/dbraw/zinc/02/87/52/557028752.db2.gz MQOKWMQUHBJIHM-UHFFFAOYSA-N 1 1 441.478 5.449 50 30 IKEAMO N#Cc1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153762 557028755 /nfs/dbraw/zinc/02/87/55/557028755.db2.gz MQOKWMQUHBJIHM-UHFFFAOYSA-N 1 1 441.478 5.449 50 30 IKEAMO N#Cc1nc(/C=C/c2ccccc2)oc1NC[C@@H](c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000606422432 557125061 /nfs/dbraw/zinc/12/50/61/557125061.db2.gz FIAPKYDADLZZIE-PZVJUEDKSA-N 1 1 432.955 6.009 50 30 IKEAMO CCCCCCCCCC(=O)Nc1ccc2[nH]cc(CC[N@@H+](CCC)CC3CC3)c2c1 ZINC000102998525 557415171 /nfs/dbraw/zinc/41/51/71/557415171.db2.gz OTPZXODKEQMSGS-UHFFFAOYSA-N 1 1 425.661 6.912 50 30 IKEAMO N#Cc1ccccc1Sc1ccccc1C(=O)NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000025615758 563027491 /nfs/dbraw/zinc/02/74/91/563027491.db2.gz DNATVEAMVQJOSK-NRFANRHFSA-N 1 1 431.561 5.259 50 30 IKEAMO N#Cc1ccccc1Sc1ccccc1C(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000025615752 563027537 /nfs/dbraw/zinc/02/75/37/563027537.db2.gz DNATVEAMVQJOSK-OAQYLSRUSA-N 1 1 431.561 5.259 50 30 IKEAMO CC(C)(C)CC(C)(C)N=C1Nc2ccccc2C[NH2+]C12CCN(C(=O)OC(C)(C)C)CC2 ZINC000085393209 568817191 /nfs/dbraw/zinc/81/71/91/568817191.db2.gz DRIGWFDCTVIYSR-UHFFFAOYSA-N 1 1 442.648 5.585 50 30 IKEAMO C=CC[C@@H]1CC=C[C@@H](C)[N@@H+]1Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 ZINC000020203177 568855917 /nfs/dbraw/zinc/85/59/17/568855917.db2.gz YQUNGKUIQGXXGN-ISKFKSNPSA-N 1 1 442.607 5.053 50 30 IKEAMO COc1cccc([NH+]=C(C=C2N(C)c3ccccc3N2C)SCc2ccc(C)cc2)c1 ZINC000588055448 569140286 /nfs/dbraw/zinc/14/02/86/569140286.db2.gz WGYCIRSKDDMZLC-UHFFFAOYSA-N 1 1 429.589 6.395 50 30 IKEAMO COc1c2c(cc3c1[C@@H](CC(=NO)C(CC=C(C)C)CC=C(C)C)[N@@H+](C)CC3)OCO2 ZINC000252678332 569210575 /nfs/dbraw/zinc/21/05/75/569210575.db2.gz DXIVGIUXGUGYMH-OAQYLSRUSA-N 1 1 428.573 5.502 50 30 biogenic IKEAMO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N@H+]1CCCC[C@H]1C ZINC000252694461 569210868 /nfs/dbraw/zinc/21/08/68/569210868.db2.gz KXDYHZVEOJTNPL-VUEAYEHGSA-N 1 1 441.656 6.539 50 30 biogenic IKEAMO CCOc1ccc([NH+]=C(C)/C=C2/SC[C@](O)(c3ccccc3)N2c2ccccc2)cc1 ZINC000334157276 569285764 /nfs/dbraw/zinc/28/57/64/569285764.db2.gz SWONQMMWZNRXGB-JKEOCYTISA-N 1 1 430.573 6.118 50 30 IKEAMO C[N@H+]1CCc2nc(SCc3c(F)cccc3Cl)c(C#N)c(-c3cccs3)c2C1 ZINC000019597352 569322253 /nfs/dbraw/zinc/32/22/53/569322253.db2.gz LJYGYWVNYOEVQN-UHFFFAOYSA-N 1 1 429.973 5.754 50 30 IKEAMO CCN(CC)c1ccc2c(c1)oc(=O)c(/C=[NH+]/Cc1ccccc1)c2NCc1ccccc1 ZINC000096562297 569401127 /nfs/dbraw/zinc/40/11/27/569401127.db2.gz XKZBNRAYENJDJT-ZTKZIYFRSA-N 1 1 439.559 5.870 50 30 IKEAMO CCCC[NH+](CCCC)CC(=O)[C@@H](C#N)c1nc(-c2ccc(Br)cc2)cs1 ZINC000003171405 569441182 /nfs/dbraw/zinc/44/11/82/569441182.db2.gz ZUGIMUDIVDQNJJ-GOSISDBHSA-N 1 1 448.430 5.651 50 30 IKEAMO CCCC[NH+](CCCC)CC(=O)[C@H](C#N)c1nc(-c2ccc(Br)cc2)cs1 ZINC000003171406 569441214 /nfs/dbraw/zinc/44/12/14/569441214.db2.gz ZUGIMUDIVDQNJJ-SFHVURJKSA-N 1 1 448.430 5.651 50 30 IKEAMO C[NH+](C)[C@H](CNC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1Cl ZINC000009671360 569558539 /nfs/dbraw/zinc/55/85/39/569558539.db2.gz MLFUAZVAMCTZFI-OAQYLSRUSA-N 1 1 435.980 5.396 50 30 IKEAMO Cc1ccc(-c2cc(-c3ccc(Cl)cc3Cl)c(C#N)c(N3CC[NH+](C)CC3)n2)cc1 ZINC000004489341 132272208 /nfs/dbraw/zinc/27/22/08/132272208.db2.gz HLPKXPCFCVDHKC-UHFFFAOYSA-N 1 1 437.374 5.654 50 30 IKEAMO C=C(C/C=C(\C)CCC=C(C)C)/C(C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C)=N\O ZINC000061996978 518648770 /nfs/dbraw/zinc/64/87/70/518648770.db2.gz KUNNXNOAUCFJRF-CIPRUOSZSA-N 1 1 440.584 5.812 50 30 biogenic IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](CCC)Cc2cccc(OC)c2OC)o1 ZINC000036202414 518696524 /nfs/dbraw/zinc/69/65/24/518696524.db2.gz QDWXDYCJMSUPOG-UHFFFAOYSA-N 1 1 427.585 5.829 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCC)Cc2cccc(OC)c2OC)o1 ZINC000036202414 518696530 /nfs/dbraw/zinc/69/65/30/518696530.db2.gz QDWXDYCJMSUPOG-UHFFFAOYSA-N 1 1 427.585 5.829 50 30 IKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C ZINC000036346123 518715250 /nfs/dbraw/zinc/71/52/50/518715250.db2.gz QQUAINFHKALOOD-RUZDIDTESA-N 1 1 447.623 6.067 50 30 IKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346299 518715275 /nfs/dbraw/zinc/71/52/75/518715275.db2.gz WAOLBZJAIINSAT-HSZRJFAPSA-N 1 1 437.559 5.650 50 30 IKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC(C)C ZINC000036316234 518718356 /nfs/dbraw/zinc/71/83/56/518718356.db2.gz CKCXJZBTVFJHET-XMMPIXPASA-N 1 1 447.623 6.012 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1 ZINC000036316328 518718913 /nfs/dbraw/zinc/71/89/13/518718913.db2.gz WHNIARBJICOFNS-XMMPIXPASA-N 1 1 445.607 5.766 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036346064 518723390 /nfs/dbraw/zinc/72/33/90/518723390.db2.gz DCPDGJKMCHTHMM-QFIPXVFZSA-N 1 1 437.559 5.651 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303923 518724064 /nfs/dbraw/zinc/72/40/64/518724064.db2.gz GUMQQLNKLVTDPC-QHCPKHFHSA-N 1 1 449.595 5.521 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1 ZINC000036316329 518725332 /nfs/dbraw/zinc/72/53/32/518725332.db2.gz WHNIARBJICOFNS-DEOSSOPVSA-N 1 1 445.607 5.766 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302130 518726686 /nfs/dbraw/zinc/72/66/86/518726686.db2.gz HIOIBCFXHYOZNX-QHCPKHFHSA-N 1 1 447.579 5.273 50 30 IKEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316306 518983316 /nfs/dbraw/zinc/98/33/16/518983316.db2.gz SOPNAQBCLWQXKK-QHCPKHFHSA-N 1 1 449.595 5.003 50 30 IKEAMO C=C[C@@](C)(O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)CC1CC1 ZINC000036308831 519298307 /nfs/dbraw/zinc/29/83/07/519298307.db2.gz KAGCFBDVDCENSY-AREMUKBSSA-N 1 1 435.543 5.168 50 30 IKEAMO C=C[C@](C)(O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036308769 519304422 /nfs/dbraw/zinc/30/44/22/519304422.db2.gz WSHKUHMMUVGEAG-VWLOTQADSA-N 1 1 439.987 5.775 50 30 IKEAMO CCCCCCCCCCCCOc1ccc2nc(SCC[NH+]3CCCCC3)[nH]c2c1 ZINC000068588891 520011512 /nfs/dbraw/zinc/01/15/12/520011512.db2.gz XRKKAQHAXBGZKO-UHFFFAOYSA-N 1 1 445.717 7.441 50 30 IKEAMO CCCc1c(C(=O)ONC(=[NH2+])c2ccc(C(C)(C)C)cc2)cnn1-c1ccc(Cl)cc1 ZINC000012340316 521335794 /nfs/dbraw/zinc/33/57/94/521335794.db2.gz QUMWNTIPAAGWBB-UHFFFAOYSA-N 1 1 438.959 5.253 50 30 IKEAMO COc1c2c(cc3c1[C@@H](CC(=O)/C(C)=C/[C@@H]1C(C)=CCCC1(C)C)[N@H+](C)CC3)OCO2 ZINC000095344622 521886906 /nfs/dbraw/zinc/88/69/06/521886906.db2.gz SSFGQCRZUFDDEM-QJLCOAGJSA-N 1 1 425.569 5.241 50 30 biogenic IKEAMO COc1c2c(cc3c1[C@@H](CC(=O)/C(C)=C/[C@@H]1C(C)=CCCC1(C)C)[N@@H+](C)CC3)OCO2 ZINC000095344622 521886922 /nfs/dbraw/zinc/88/69/22/521886922.db2.gz SSFGQCRZUFDDEM-QJLCOAGJSA-N 1 1 425.569 5.241 50 30 biogenic IKEAMO COc1c2c(cc3c1[C@H](CC(=O)/C(C)=C/[C@@H]1C(C)=CCCC1(C)C)[N@H+](C)CC3)OCO2 ZINC000061992795 521888936 /nfs/dbraw/zinc/88/89/36/521888936.db2.gz SSFGQCRZUFDDEM-NPJZFRQBSA-N 1 1 425.569 5.241 50 30 biogenic IKEAMO COc1c2c(cc3c1[C@H](CC(=O)/C(C)=C/[C@@H]1C(C)=CCCC1(C)C)[N@@H+](C)CC3)OCO2 ZINC000061992795 521888947 /nfs/dbraw/zinc/88/89/47/521888947.db2.gz SSFGQCRZUFDDEM-NPJZFRQBSA-N 1 1 425.569 5.241 50 30 biogenic IKEAMO COc1c2c(cc3c1[C@H](CC(/C=C/[C@@H]1C(C)=CCCC1(C)C)=N/O)[N@@H+](C)CC3)OCO2 ZINC000061992898 521889240 /nfs/dbraw/zinc/88/92/40/521889240.db2.gz SVSPODGIYWQUSW-GGDRDCHLSA-N 1 1 426.557 5.112 50 30 biogenic IKEAMO COc1c2c(cc3c1[C@H](C/C(=N\O)C1=CC[C@@H](CCC=C(C)C)CC1)[N@@H+](C)CC3)OCO2 ZINC000012858318 521890974 /nfs/dbraw/zinc/89/09/74/521890974.db2.gz PBRQQVMWXPODJH-FNAPCJTRSA-N 1 1 440.584 5.646 50 30 biogenic IKEAMO COc1ccc(/N=C2\[C@@H]([NH+]3CCCCC3)C(C)(C)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000021152148 523471851 /nfs/dbraw/zinc/47/18/51/523471851.db2.gz SRPAIVWLEBJDKG-PCOHFRABSA-N 1 1 425.960 5.306 50 30 IKEAMO COc1ccc2cc(C(=O)[C@H]3CCC[N@@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)ccc2c1 ZINC000012714408 525622533 /nfs/dbraw/zinc/62/25/33/525622533.db2.gz YUHBXQQFTUPKPJ-SANMLTNESA-N 1 1 441.571 5.066 50 30 IKEAMO C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)[N@@H+](Cc1ccccc1F)CC2 ZINC000034667498 555791791 /nfs/dbraw/zinc/79/17/91/555791791.db2.gz YPWTUUKWFBFQLO-NFQMXDRXSA-N 1 1 444.550 5.043 50 30 IKEAMO C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)[N@H+](Cc1ccccc1F)CC2 ZINC000034667498 555791792 /nfs/dbraw/zinc/79/17/92/555791792.db2.gz YPWTUUKWFBFQLO-NFQMXDRXSA-N 1 1 444.550 5.043 50 30 IKEAMO O[C@](C#CC[N@H+]1CC[C@@H](c2ccccc2)C1)(c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000224123493 557408678 /nfs/dbraw/zinc/40/86/78/557408678.db2.gz ZIVDJFZROQALFF-QLWXXVCSSA-N 1 1 443.590 6.082 50 30 IKEAMO CCCCCCCCCC(=O)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2CCc1ccc(OC)c(OC)c1 ZINC000102998246 557415064 /nfs/dbraw/zinc/41/50/64/557415064.db2.gz YMONTXFJDHSGDQ-CWAQXLGLSA-N 1 1 444.660 5.499 50 30 IKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)[C@H](C)C(C)C ZINC000104912348 557464834 /nfs/dbraw/zinc/46/48/34/557464834.db2.gz NFTQYVKTVWIWRA-ATIYNZHBSA-N 1 1 426.645 5.244 50 30 IKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@H](C)CC ZINC000105007527 557471738 /nfs/dbraw/zinc/47/17/38/557471738.db2.gz VGRZRQZVQQUTOX-GGAORHGYSA-N 1 1 433.596 5.807 50 30 IKEAMO COc1ccc(C=NN2CC[NH+](Cc3ccc(C)cc3C)CC2)cc1OCc1ccccc1 ZINC000013893296 557836566 /nfs/dbraw/zinc/83/65/66/557836566.db2.gz YUJRDBAFISFXRY-UHFFFAOYSA-N 1 1 443.591 5.043 50 30 IKEAMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc21 ZINC000004162390 562942361 /nfs/dbraw/zinc/94/23/61/562942361.db2.gz VMOSPCSOWBEFCJ-LXFCCGDJSA-N 1 1 428.532 5.038 50 30 biogenic IKEAMO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)CC1 ZINC000000758976 568832196 /nfs/dbraw/zinc/83/21/96/568832196.db2.gz NRLHFCLKMFBIIK-HRFSGMKKSA-N 1 1 438.011 6.607 50 30 IKEAMO C=C(C)[C@@H]1CC=C(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)CC1 ZINC000000758976 568832198 /nfs/dbraw/zinc/83/21/98/568832198.db2.gz NRLHFCLKMFBIIK-HRFSGMKKSA-N 1 1 438.011 6.607 50 30 IKEAMO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N@H+]1CCCC[C@@H]1C ZINC000016040123 568868486 /nfs/dbraw/zinc/86/84/86/568868486.db2.gz KXDYHZVEOJTNPL-MLESWTOWSA-N 1 1 441.656 6.539 50 30 IKEAMO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)CC1 ZINC000000758974 568880264 /nfs/dbraw/zinc/88/02/64/568880264.db2.gz NRLHFCLKMFBIIK-NFQMXDRXSA-N 1 1 438.011 6.607 50 30 IKEAMO C=C(C)[C@@H]1CC=C(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)CC1 ZINC000000758974 568880266 /nfs/dbraw/zinc/88/02/66/568880266.db2.gz NRLHFCLKMFBIIK-NFQMXDRXSA-N 1 1 438.011 6.607 50 30 IKEAMO C[N@@H+]1[C@@H](c2ccccc2)[C@H](c2ccccc2)[C@@H](/N=C\c2ccccc2)C[C@H]1c1ccccc1 ZINC000245328610 569269837 /nfs/dbraw/zinc/26/98/37/569269837.db2.gz VOXJOUOUCQMCPD-JTLZVMJISA-N 1 1 430.595 7.076 50 30 IKEAMO CCOc1ccc([NH+]=C(C)/C=C2/SC[C@@](O)(c3ccccc3)N2c2ccccc2)cc1 ZINC000334157277 569285692 /nfs/dbraw/zinc/28/56/92/569285692.db2.gz SWONQMMWZNRXGB-USRLXUPTSA-N 1 1 430.573 6.118 50 30 IKEAMO CCOc1ccc([NH+]=C(C)/C=C2\SC[C@@](O)(c3ccccc3)N2c2ccccc2)cc1 ZINC000334157275 569285704 /nfs/dbraw/zinc/28/57/04/569285704.db2.gz SWONQMMWZNRXGB-CZRUQARZSA-N 1 1 430.573 6.118 50 30 IKEAMO C[N@H+]1CCc2nc(SCc3ccc(Cl)c(Cl)c3)c(C#N)c(-c3cccs3)c2C1 ZINC000019855876 569330360 /nfs/dbraw/zinc/33/03/60/569330360.db2.gz UWKHUZDRQZNKFQ-UHFFFAOYSA-N 1 1 446.428 6.269 50 30 IKEAMO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000019857508 569330373 /nfs/dbraw/zinc/33/03/73/569330373.db2.gz WFBVEEJVGAWHOL-UHFFFAOYSA-N 1 1 443.982 5.206 50 30 IKEAMO CCCc1cc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000020057844 569332781 /nfs/dbraw/zinc/33/27/81/569332781.db2.gz IRACIFTWIRYNOE-UHFFFAOYSA-N 1 1 443.982 5.287 50 30 IKEAMO C=C(C/C=C(\C)CCC=C(C)C)C(=O)C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000020111722 569334518 /nfs/dbraw/zinc/33/45/18/569334518.db2.gz XHSRFCRGSWRBSP-KYRPUADMSA-N 1 1 425.569 5.551 50 30 biogenic IKEAMO C=C(C/C=C(\C)CCC=C(C)C)C(=O)C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000020111722 569334519 /nfs/dbraw/zinc/33/45/19/569334519.db2.gz XHSRFCRGSWRBSP-KYRPUADMSA-N 1 1 425.569 5.551 50 30 biogenic IKEAMO O[C@@](C#CC[N@H+]1CC[C@H](c2ccccc2)C1)(c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000096194498 569386335 /nfs/dbraw/zinc/38/63/35/569386335.db2.gz ZIVDJFZROQALFF-NYDCQLBNSA-N 1 1 443.590 6.082 50 30 IKEAMO COc1c2c(cc3c1[C@H](CC(=O)/C(C)=C/[C@H]1C(C)=CCCC1(C)C)[N@H+](C)CC3)OCO2 ZINC000004028209 569458254 /nfs/dbraw/zinc/45/82/54/569458254.db2.gz SSFGQCRZUFDDEM-ZKMZRDRYSA-N 1 1 425.569 5.241 50 30 biogenic IKEAMO COc1c2c(cc3c1[C@H](CC(=O)/C(C)=C/[C@H]1C(C)=CCCC1(C)C)[N@@H+](C)CC3)OCO2 ZINC000004028209 569458255 /nfs/dbraw/zinc/45/82/55/569458255.db2.gz SSFGQCRZUFDDEM-ZKMZRDRYSA-N 1 1 425.569 5.241 50 30 biogenic IKEAMO Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2cccs2)c1C#N ZINC000008936461 569488004 /nfs/dbraw/zinc/48/80/04/569488004.db2.gz ACGLIPLICULNBP-NRFANRHFSA-N 1 1 436.556 5.001 50 30 IKEAMO Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[N@H+]2CCC[C@H]2c2cccs2)c1C#N ZINC000008936461 569488005 /nfs/dbraw/zinc/48/80/05/569488005.db2.gz ACGLIPLICULNBP-NRFANRHFSA-N 1 1 436.556 5.001 50 30 IKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](Cc4ccco4)Cc4ccc(OC)cc4)[C@H]3C[C@@H]12 ZINC000012864668 518660369 /nfs/dbraw/zinc/66/03/69/518660369.db2.gz ACEUHIHDDORUHP-JBMSBTKCSA-N 1 1 449.591 5.605 50 30 biogenic IKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+](Cc4ccco4)Cc4ccc(OC)cc4)[C@H]3C[C@@H]12 ZINC000012864677 518660507 /nfs/dbraw/zinc/66/05/07/518660507.db2.gz ACEUHIHDDORUHP-BZTMQRDQSA-N 1 1 449.591 5.605 50 30 biogenic IKEAMO C=CCC1(CC=C)CCC[N@@H+]1Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn12 ZINC000012314520 518689453 /nfs/dbraw/zinc/68/94/53/518689453.db2.gz JQLAYFLZPINBKO-UHFFFAOYSA-N 1 1 448.636 5.197 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccc(C)s2)C[C@H]2CCCO2)o1 ZINC000036203566 518698924 /nfs/dbraw/zinc/69/89/24/518698924.db2.gz AZNSZVCTZFAKBK-OAQYLSRUSA-N 1 1 429.626 5.951 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccc(C)s2)C[C@H]2CCCO2)o1 ZINC000036203566 518698928 /nfs/dbraw/zinc/69/89/28/518698928.db2.gz AZNSZVCTZFAKBK-OAQYLSRUSA-N 1 1 429.626 5.951 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342096 518713008 /nfs/dbraw/zinc/71/30/08/518713008.db2.gz KLUNIVGFUBSWIU-HSZRJFAPSA-N 1 1 437.559 5.651 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1 ZINC000036306873 518715714 /nfs/dbraw/zinc/71/57/14/518715714.db2.gz LEMXVRCCTOECDJ-JOCHJYFZSA-N 1 1 449.570 5.558 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306485 518722745 /nfs/dbraw/zinc/72/27/45/518722745.db2.gz JTULQWLBDRVLHV-QHCPKHFHSA-N 1 1 433.596 5.727 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036316085 518724143 /nfs/dbraw/zinc/72/41/43/518724143.db2.gz BDQCZTXWFXITCJ-DEOSSOPVSA-N 1 1 445.607 5.727 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305552 518724159 /nfs/dbraw/zinc/72/41/59/518724159.db2.gz HMZISNBDPKLXJD-QFIPXVFZSA-N 1 1 449.595 5.427 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307197 518724239 /nfs/dbraw/zinc/72/42/39/518724239.db2.gz JYCCCAFXZVECCW-QFIPXVFZSA-N 1 1 437.559 5.558 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307706 518724443 /nfs/dbraw/zinc/72/44/43/518724443.db2.gz VHSWOMYBSSYUFI-QFIPXVFZSA-N 1 1 437.559 5.558 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306269 518724484 /nfs/dbraw/zinc/72/44/84/518724484.db2.gz ZRLMXWCGYBMGSD-QFIPXVFZSA-N 1 1 449.595 5.427 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C1CC1 ZINC000036345890 518725245 /nfs/dbraw/zinc/72/52/45/518725245.db2.gz MLGAVALASYYZKP-DEOSSOPVSA-N 1 1 431.580 5.573 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1 ZINC000036306876 518725588 /nfs/dbraw/zinc/72/55/88/518725588.db2.gz LEMXVRCCTOECDJ-QFIPXVFZSA-N 1 1 449.570 5.558 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1 ZINC000036308670 518725664 /nfs/dbraw/zinc/72/56/64/518725664.db2.gz PIVZHRCNHGKWGU-DEOSSOPVSA-N 1 1 431.580 5.512 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036346030 518725962 /nfs/dbraw/zinc/72/59/62/518725962.db2.gz IJSJJTVOWIJOKW-QFIPXVFZSA-N 1 1 435.543 5.404 50 30 IKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C ZINC000036346124 518726652 /nfs/dbraw/zinc/72/66/52/518726652.db2.gz QQUAINFHKALOOD-VWLOTQADSA-N 1 1 447.623 6.067 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)CC1CC1 ZINC000036307326 518726762 /nfs/dbraw/zinc/72/67/62/518726762.db2.gz UNPKEQHJLQCOMQ-QHCPKHFHSA-N 1 1 449.570 5.558 50 30 IKEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036345930 518991835 /nfs/dbraw/zinc/99/18/35/518991835.db2.gz BTNKXNDHPBLBFH-XMMPIXPASA-N 1 1 449.595 5.057 50 30 IKEAMO C=C[C@@](C)(O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036308781 519298569 /nfs/dbraw/zinc/29/85/69/519298569.db2.gz QJASSEXZISZCJS-HHHXNRCGSA-N 1 1 447.579 5.131 50 30 IKEAMO CCOc1ccc(N(CCC#N)C(=O)C[N@H+](Cc2ccccc2C(F)(F)F)C2CC2)cc1 ZINC000059387332 521029089 /nfs/dbraw/zinc/02/90/89/521029089.db2.gz YEDFBWZARQFJNL-UHFFFAOYSA-N 1 1 445.485 5.015 50 30 IKEAMO CCOc1ccc(N(CCC#N)C(=O)C[N@@H+](Cc2ccccc2C(F)(F)F)C2CC2)cc1 ZINC000059387332 521029096 /nfs/dbraw/zinc/02/90/96/521029096.db2.gz YEDFBWZARQFJNL-UHFFFAOYSA-N 1 1 445.485 5.015 50 30 IKEAMO C[N@@H+](CC#CC[C@](O)(c1ccccc1)c1ccc(-c2ccccc2)cc1)Cc1ccccc1 ZINC000057234784 522417235 /nfs/dbraw/zinc/41/72/35/522417235.db2.gz YHYCFPHOWSVNKM-HKBQPEDESA-N 1 1 431.579 6.115 50 30 IKEAMO COc1cc(Cl)cc(/C=N/c2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)c1O ZINC000022612082 522534330 /nfs/dbraw/zinc/53/43/30/522534330.db2.gz KNHCKVQFMMQSOT-RPPGKUMJSA-N 1 1 437.952 5.296 50 30 IKEAMO COc1cc(Cl)cc(/C=N/c2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)c1O ZINC000022612082 522534336 /nfs/dbraw/zinc/53/43/36/522534336.db2.gz KNHCKVQFMMQSOT-RPPGKUMJSA-N 1 1 437.952 5.296 50 30 IKEAMO COc1ccc(NC(=O)ONC(=[NH2+])c2ccc(Oc3c(Cl)cncc3Cl)cc2)cc1 ZINC000012369963 524580972 /nfs/dbraw/zinc/58/09/72/524580972.db2.gz VZQLOEJGSDZCBV-UHFFFAOYSA-N 1 1 447.278 5.058 50 30 IKEAMO Cc1cc(Cl)ccc1/[NH+]=C/N(C)SN(C(C)C)S(=O)(=O)Cc1ccccc1 ZINC000039425545 524878320 /nfs/dbraw/zinc/87/83/20/524878320.db2.gz ZCWUACZQDIUOPI-KGENOOAVSA-N 1 1 426.007 5.044 50 30 IKEAMO N#CCCn1cc(C(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c2ccccc21 ZINC000058173617 526466735 /nfs/dbraw/zinc/46/67/35/526466735.db2.gz MISHNZJBHMZFAD-UHFFFAOYSA-N 1 1 428.561 5.227 50 30 IKEAMO [NH2+]=C(NOC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(CSc2ccccn2)c1 ZINC000013658418 526810701 /nfs/dbraw/zinc/81/07/01/526810701.db2.gz YPCLWBRDGHYSAZ-UHFFFAOYSA-N 1 1 432.332 5.158 50 30 IKEAMO C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)[N@@H+](Cc1ccccc1F)CC2 ZINC000034667497 555791749 /nfs/dbraw/zinc/79/17/49/555791749.db2.gz YPWTUUKWFBFQLO-CCLHPLFOSA-N 1 1 444.550 5.043 50 30 IKEAMO C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)[N@H+](Cc1ccccc1F)CC2 ZINC000034667497 555791751 /nfs/dbraw/zinc/79/17/51/555791751.db2.gz YPWTUUKWFBFQLO-CCLHPLFOSA-N 1 1 444.550 5.043 50 30 IKEAMO C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)[N@H+](Cc1cccc(C)c1)CC2 ZINC000034671849 555793405 /nfs/dbraw/zinc/79/34/05/555793405.db2.gz KDWPIOPOLORVBC-RBISFHTESA-N 1 1 440.587 5.212 50 30 IKEAMO O=C1C=CC(=[NH+]Nc2ccc(Br)cc2)C=C1C=Nc1cccc2ccccc21 ZINC000013940896 556338224 /nfs/dbraw/zinc/33/82/24/556338224.db2.gz FQVQOMKEKBQWPU-RVTFTXCGSA-N 1 1 430.305 7.474 50 30 IKEAMO [NH2+]=C(NOC(=O)c1ccccc1Cl)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 ZINC000034871126 556584825 /nfs/dbraw/zinc/58/48/25/556584825.db2.gz ZVCNNXWGJIHXKG-UHFFFAOYSA-N 1 1 435.789 5.023 50 30 IKEAMO COc1ccc(/C=N/N2CC[NH+](Cc3ccc(C)cc3C)CC2)cc1OCc1ccccc1 ZINC000019879485 556936562 /nfs/dbraw/zinc/93/65/62/556936562.db2.gz YUJRDBAFISFXRY-VUTHCHCSSA-N 1 1 443.591 5.043 50 30 IKEAMO C[C@@H](NC1(C[NH2+]Cc2cn(CCC#N)nc2-c2ccccc2)CCCC1)c1ccccc1 ZINC000097002557 556978679 /nfs/dbraw/zinc/97/86/79/556978679.db2.gz STFIJOPRPAEUEU-JOCHJYFZSA-N 1 1 427.596 5.217 50 30 IKEAMO N#Cc1c(NC(=O)c2cc(Cl)sc2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153768 557028779 /nfs/dbraw/zinc/02/87/79/557028779.db2.gz RISXOCYLOJXCDY-UHFFFAOYSA-N 1 1 448.400 5.799 50 30 IKEAMO N#Cc1c(NC(=O)c2cc(Cl)sc2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153768 557028782 /nfs/dbraw/zinc/02/87/82/557028782.db2.gz RISXOCYLOJXCDY-UHFFFAOYSA-N 1 1 448.400 5.799 50 30 IKEAMO COc1cc(/C=N/N2CC[NH+](Cc3ccc(C)cc3C)CC2)ccc1OCc1ccccc1 ZINC000025514846 557212798 /nfs/dbraw/zinc/21/27/98/557212798.db2.gz SOBZMVGVFNGCRI-VUTHCHCSSA-N 1 1 443.591 5.043 50 30 IKEAMO C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@H](c1ccccc1)[N@H+](Cc1ccc(C)cc1)CC2 ZINC000105023115 557473069 /nfs/dbraw/zinc/47/30/69/557473069.db2.gz CUBSDPUTKIWKAF-DFHRPNOPSA-N 1 1 440.587 5.212 50 30 IKEAMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc21 ZINC000002114900 568742716 /nfs/dbraw/zinc/74/27/16/568742716.db2.gz VMOSPCSOWBEFCJ-UOHDFPPJSA-N 1 1 428.532 5.038 50 30 IKEAMO C=C(C)C[N@H+](CC)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1ccc(C)s1 ZINC000011786167 568820554 /nfs/dbraw/zinc/82/05/54/568820554.db2.gz BNIJQZYMPXRMCX-UHFFFAOYSA-N 1 1 443.594 5.103 50 30 IKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@@H](C)CC ZINC000169678634 568989958 /nfs/dbraw/zinc/98/99/58/568989958.db2.gz VFRIOPBPRQZDCK-XUZZJYLKSA-N 1 1 449.595 5.137 50 30 IKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@@H](C)CC ZINC000169678913 568990221 /nfs/dbraw/zinc/99/02/21/568990221.db2.gz VIJBPICREKKJDO-JTHBVZDNSA-N 1 1 449.595 5.043 50 30 IKEAMO N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@H](c1ccc(F)cc1F)[NH+]1CCCC1 ZINC000238950319 569138032 /nfs/dbraw/zinc/13/80/32/569138032.db2.gz XRSQTRYZKZINBP-XMMPIXPASA-N 1 1 444.485 5.894 50 30 IKEAMO COc1cc(C(=O)Oc2ccc(/C=[NH+]/C34CC5CC(CC(C5)C3)C4)cc2)cc(OC)c1OC ZINC000016943495 569166916 /nfs/dbraw/zinc/16/69/16/569166916.db2.gz YMRGZDBWGCAUJU-LQKURTRISA-N 1 1 449.547 5.319 50 30 IKEAMO COc1ccc(CN(CCC#N)CC[C@]2(c3ccccc3)C[C@H](C)[N@@H+](C)C[C@@H]2C)cc1OC ZINC000239403282 569268916 /nfs/dbraw/zinc/26/89/16/569268916.db2.gz RRSOUPVPFREUEZ-LXWOLXCRSA-N 1 1 449.639 5.108 50 30 IKEAMO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N@H+]1CCCC[C@H]1C ZINC000004028960 569458231 /nfs/dbraw/zinc/45/82/31/569458231.db2.gz KXDYHZVEOJTNPL-KPZDVAAVSA-N 1 1 441.656 6.539 50 30 biogenic IKEAMO N#Cc1c2c(c(NCc3ccccc3)nc1N1CCCCC1)C[N@@H+](Cc1ccccc1)CC2 ZINC000002252026 132250050 /nfs/dbraw/zinc/25/00/50/132250050.db2.gz VGOKXYBOJJWBQV-UHFFFAOYSA-N 1 1 437.591 5.114 50 30 IKEAMO N#Cc1c2c(c(NCc3ccccc3)nc1N1CCCCC1)C[N@H+](Cc1ccccc1)CC2 ZINC000002252026 132250053 /nfs/dbraw/zinc/25/00/53/132250053.db2.gz VGOKXYBOJJWBQV-UHFFFAOYSA-N 1 1 437.591 5.114 50 30 IKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3C[C@H]12 ZINC000012884827 518662086 /nfs/dbraw/zinc/66/20/86/518662086.db2.gz IUHODRMRSHJGHQ-DHWOPMESSA-N 1 1 426.000 5.743 50 30 biogenic IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2cc(OC)cc(OC)c2)C(C)C)o1 ZINC000036203691 518696210 /nfs/dbraw/zinc/69/62/10/518696210.db2.gz CMBLTFAIUDFNCJ-UHFFFAOYSA-N 1 1 427.585 5.827 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2cc(OC)cc(OC)c2)CC(C)C)o1 ZINC000036203677 518696324 /nfs/dbraw/zinc/69/63/24/518696324.db2.gz RIKIFCPAMGJANB-UHFFFAOYSA-N 1 1 441.612 6.075 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCC)Cc2cc(OC)cc(OC)c2)o1 ZINC000036167639 518696920 /nfs/dbraw/zinc/69/69/20/518696920.db2.gz BTINDNSPJWGUSF-UHFFFAOYSA-N 1 1 427.585 5.829 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccc(C)s2)C[C@@H]2CCCO2)o1 ZINC000036203562 518697596 /nfs/dbraw/zinc/69/75/96/518697596.db2.gz AZNSZVCTZFAKBK-NRFANRHFSA-N 1 1 429.626 5.951 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccc(C)s2)C[C@@H]2CCCO2)o1 ZINC000036203562 518697601 /nfs/dbraw/zinc/69/76/01/518697601.db2.gz AZNSZVCTZFAKBK-NRFANRHFSA-N 1 1 429.626 5.951 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2cccc(OC)c2OC)C(C)C)o1 ZINC000036202362 518697937 /nfs/dbraw/zinc/69/79/37/518697937.db2.gz JEAGDSGHAHMEPR-UHFFFAOYSA-N 1 1 427.585 5.827 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2cccc(OC)c2OC)C(C)C)o1 ZINC000036202362 518697945 /nfs/dbraw/zinc/69/79/45/518697945.db2.gz JEAGDSGHAHMEPR-UHFFFAOYSA-N 1 1 427.585 5.827 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036302192 518713909 /nfs/dbraw/zinc/71/39/09/518713909.db2.gz AEGMFGUUVQAPHG-HSZRJFAPSA-N 1 1 449.595 5.521 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036342120 518714896 /nfs/dbraw/zinc/71/48/96/518714896.db2.gz CSEMQFDYTRFVLU-XMMPIXPASA-N 1 1 449.570 5.651 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C1CC1 ZINC000036307623 518715047 /nfs/dbraw/zinc/71/50/47/518715047.db2.gz LYRIZRDVHLADLC-JOCHJYFZSA-N 1 1 435.543 5.310 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316301 518722578 /nfs/dbraw/zinc/72/25/78/518722578.db2.gz PTRJRWVLENROIB-QHCPKHFHSA-N 1 1 433.596 5.766 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306813 518723249 /nfs/dbraw/zinc/72/32/49/518723249.db2.gz PCBKROQRGSNNCD-NRFANRHFSA-N 1 1 437.559 5.558 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036307793 518724396 /nfs/dbraw/zinc/72/43/96/518724396.db2.gz PGUDAGBVZDGKMW-QHCPKHFHSA-N 1 1 449.570 5.558 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C1CC1 ZINC000036316187 518725834 /nfs/dbraw/zinc/72/58/34/518725834.db2.gz PAOMXKQFIAJPAW-NRFANRHFSA-N 1 1 435.543 5.310 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036304496 518726300 /nfs/dbraw/zinc/72/63/00/518726300.db2.gz RTNKCNRXZROLDB-QHCPKHFHSA-N 1 1 447.579 5.273 50 30 IKEAMO C=CC[N@H+](CC(=O)N1N=C(c2cc(C)ccc2C)C[C@@H]1c1cccc(F)c1)C1CCCC1 ZINC000036342758 518755867 /nfs/dbraw/zinc/75/58/67/518755867.db2.gz YKKMEFQUWZXNGN-AREMUKBSSA-N 1 1 433.571 5.551 50 30 IKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C(C)C ZINC000036316270 518988677 /nfs/dbraw/zinc/98/86/77/518988677.db2.gz GXQOPMXYECINIJ-QHCPKHFHSA-N 1 1 449.595 5.001 50 30 IKEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304873 518991478 /nfs/dbraw/zinc/99/14/78/518991478.db2.gz AZPDFYVQEHWWMB-XMMPIXPASA-N 1 1 449.595 5.057 50 30 IKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C ZINC000036345868 518994211 /nfs/dbraw/zinc/99/42/11/518994211.db2.gz FVSAQSHNHLOKBT-XMMPIXPASA-N 1 1 449.595 5.055 50 30 IKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C(C)C ZINC000036304773 518994627 /nfs/dbraw/zinc/99/46/27/518994627.db2.gz APAFCTNXBLZGJM-XMMPIXPASA-N 1 1 449.595 5.055 50 30 IKEAMO C=C[C@@](C)(O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036308842 519298043 /nfs/dbraw/zinc/29/80/43/519298043.db2.gz IENRWUXNOJAQAE-AREMUKBSSA-N 1 1 435.543 5.168 50 30 IKEAMO CCCCCNc1nc(NCc2ccccc2)c2c(c1C#N)CC[N@@H+](Cc1ccccc1)C2 ZINC000020764016 520229251 /nfs/dbraw/zinc/22/92/51/520229251.db2.gz NOLJLYNFHBFATP-UHFFFAOYSA-N 1 1 439.607 5.726 50 30 IKEAMO CCCCCNc1nc(NCc2ccccc2)c2c(c1C#N)CC[N@H+](Cc1ccccc1)C2 ZINC000020764016 520229260 /nfs/dbraw/zinc/22/92/60/520229260.db2.gz NOLJLYNFHBFATP-UHFFFAOYSA-N 1 1 439.607 5.726 50 30 IKEAMO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2cc(C)cc[nH+]2)CC1 ZINC000018148452 521257673 /nfs/dbraw/zinc/25/76/73/521257673.db2.gz UDBWAKVDHVOHMF-UHFFFAOYSA-N 1 1 438.579 5.040 50 30 IKEAMO CCSc1cccc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)c1 ZINC000022906514 521758225 /nfs/dbraw/zinc/75/82/25/521758225.db2.gz LBCDOWUGMZVSKS-UHFFFAOYSA-N 1 1 433.602 5.542 50 30 IKEAMO CCSc1cccc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)c1 ZINC000022906514 521758232 /nfs/dbraw/zinc/75/82/32/521758232.db2.gz LBCDOWUGMZVSKS-UHFFFAOYSA-N 1 1 433.602 5.542 50 30 IKEAMO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2cccc(C)[nH+]2)CC1 ZINC000008744147 535078027 /nfs/dbraw/zinc/07/80/27/535078027.db2.gz XNWNLMZAHUEURC-UHFFFAOYSA-N 1 1 438.579 5.040 50 30 IKEAMO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)N1c2ccccc2Sc2ccccc21 ZINC000009136834 556249174 /nfs/dbraw/zinc/24/91/74/556249174.db2.gz OUWGAZDEOWEFCB-UHFFFAOYSA-N 1 1 425.513 6.094 50 30 IKEAMO CCCCCCCCCCCCOCn1c2ccccc2n(CC[NH+]2CCCCC2)c1=N ZINC000100719585 556656606 /nfs/dbraw/zinc/65/66/06/556656606.db2.gz YPTGKLPWYMNVHG-UHFFFAOYSA-N 1 1 442.692 6.303 50 30 IKEAMO O[C@@](C#CC[N@H+]1CC[C@@H](c2ccccc2)C1)(c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000224123441 557408732 /nfs/dbraw/zinc/40/87/32/557408732.db2.gz ZIVDJFZROQALFF-PPTMTGTBSA-N 1 1 443.590 6.082 50 30 IKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@H](C)CC ZINC000105007342 557471783 /nfs/dbraw/zinc/47/17/83/557471783.db2.gz VIJBPICREKKJDO-FYYLOGMGSA-N 1 1 449.595 5.043 50 30 IKEAMO C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@H](c1ccccc1)[N@H+](Cc1cccc(C)c1)CC2 ZINC000105022722 557472990 /nfs/dbraw/zinc/47/29/90/557472990.db2.gz KDWPIOPOLORVBC-DFHRPNOPSA-N 1 1 440.587 5.212 50 30 IKEAMO C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)[N@H+](Cc1ccc(C)cc1)CC2 ZINC000105023111 557473030 /nfs/dbraw/zinc/47/30/30/557473030.db2.gz CUBSDPUTKIWKAF-SKCUWOTOSA-N 1 1 440.587 5.212 50 30 IKEAMO C=CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000019851281 568855395 /nfs/dbraw/zinc/85/53/95/568855395.db2.gz UOSFFHVYQFGKGG-UHFFFAOYSA-N 1 1 445.613 5.284 50 30 IKEAMO C=CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N@H+](Cc1ccccc1)C3 ZINC000019851281 568855397 /nfs/dbraw/zinc/85/53/97/568855397.db2.gz UOSFFHVYQFGKGG-UHFFFAOYSA-N 1 1 445.613 5.284 50 30 IKEAMO COc1c2c(cc3c1[C@@H](C/C(=N/O)C(CC=C(C)C)CC=C(C)C)[N@@H+](C)CC3)OCO2 ZINC000006262260 568881098 /nfs/dbraw/zinc/88/10/98/568881098.db2.gz DXIVGIUXGUGYMH-MLQDUXEUSA-N 1 1 428.573 5.502 50 30 IKEAMO COc1c2c(cc3c1[C@H](CC(=NO)C(CC=C(C)C)CC=C(C)C)[N@@H+](C)CC3)OCO2 ZINC000252678331 569210496 /nfs/dbraw/zinc/21/04/96/569210496.db2.gz DXIVGIUXGUGYMH-NRFANRHFSA-N 1 1 428.573 5.502 50 30 biogenic IKEAMO CC1(C)CCCN(c2nc(C#N)c(N3CCCCC3)c3c2C[N@H+](Cc2ccccc2)CC3)C1 ZINC000096592229 569401927 /nfs/dbraw/zinc/40/19/27/569401927.db2.gz DVFNPTAGTUPQRD-UHFFFAOYSA-N 1 1 443.639 5.128 50 30 IKEAMO CC1(C)CCCN(c2nc(C#N)c(N3CCCCC3)c3c2C[N@@H+](Cc2ccccc2)CC3)C1 ZINC000096592229 569401928 /nfs/dbraw/zinc/40/19/28/569401928.db2.gz DVFNPTAGTUPQRD-UHFFFAOYSA-N 1 1 443.639 5.128 50 30 IKEAMO COc1c2c(cc3c1[C@H](C/C(=N\O)C1=CC[C@H](CCC=C(C)C)CC1)[N@@H+](C)CC3)OCO2 ZINC000008917797 569486106 /nfs/dbraw/zinc/48/61/06/569486106.db2.gz PBRQQVMWXPODJH-BHXSFXPRSA-N 1 1 440.584 5.646 50 30 biogenic IKEAMO [NH2+]=C(NOC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(Br)cc1 ZINC000013110617 132344665 /nfs/dbraw/zinc/34/46/65/132344665.db2.gz DLNWBXZXKHTZMW-UHFFFAOYSA-N 1 1 440.322 5.509 50 30 aggregator IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccccc2)Cc2ccc(C)cc2)o1 ZINC000036157127 518697722 /nfs/dbraw/zinc/69/77/22/518697722.db2.gz FSGOTEYAPVEDKM-UHFFFAOYSA-N 1 1 429.604 6.910 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2cccc(OC)c2OC)CC(C)C)o1 ZINC000036202338 518698520 /nfs/dbraw/zinc/69/85/20/518698520.db2.gz RFQLEDWFNNVXBE-UHFFFAOYSA-N 1 1 441.612 6.075 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346382 518712198 /nfs/dbraw/zinc/71/21/98/518712198.db2.gz BULAUXGPKRBROA-HSZRJFAPSA-N 1 1 437.559 5.651 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305901 518712576 /nfs/dbraw/zinc/71/25/76/518712576.db2.gz KZILNBPWUIAVBO-JOCHJYFZSA-N 1 1 449.595 5.427 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307195 518713089 /nfs/dbraw/zinc/71/30/89/518713089.db2.gz JYCCCAFXZVECCW-JOCHJYFZSA-N 1 1 437.559 5.558 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306482 518713943 /nfs/dbraw/zinc/71/39/43/518713943.db2.gz JTULQWLBDRVLHV-HSZRJFAPSA-N 1 1 433.596 5.727 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC1CC1 ZINC000036304914 518715165 /nfs/dbraw/zinc/71/51/65/518715165.db2.gz QAWSYARYCAZGPD-RUZDIDTESA-N 1 1 445.607 5.821 50 30 IKEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346151 518715582 /nfs/dbraw/zinc/71/55/82/518715582.db2.gz GJUPBECMBSSCDT-XMMPIXPASA-N 1 1 449.595 5.057 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346151 518715588 /nfs/dbraw/zinc/71/55/88/518715588.db2.gz GJUPBECMBSSCDT-XMMPIXPASA-N 1 1 449.595 5.057 50 30 IKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@H](C)CC ZINC000036316218 518715607 /nfs/dbraw/zinc/71/56/07/518715607.db2.gz VGRZRQZVQQUTOX-FYYLOGMGSA-N 1 1 433.596 5.807 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036303865 518716805 /nfs/dbraw/zinc/71/68/05/518716805.db2.gz DQAKUMVPNOACMG-HSZRJFAPSA-N 1 1 447.579 5.273 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036346029 518718227 /nfs/dbraw/zinc/71/82/27/518718227.db2.gz IJSJJTVOWIJOKW-JOCHJYFZSA-N 1 1 435.543 5.404 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305903 518722607 /nfs/dbraw/zinc/72/26/07/518722607.db2.gz KZILNBPWUIAVBO-QFIPXVFZSA-N 1 1 449.595 5.427 50 30 IKEAMO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036302904 518722679 /nfs/dbraw/zinc/72/26/79/518722679.db2.gz UABWIEOZAYPQEW-QHCPKHFHSA-N 1 1 449.595 5.003 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036302904 518722682 /nfs/dbraw/zinc/72/26/82/518722682.db2.gz UABWIEOZAYPQEW-QHCPKHFHSA-N 1 1 449.595 5.003 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036346430 518725571 /nfs/dbraw/zinc/72/55/71/518725571.db2.gz XQJYAKQRUAOBBO-DEOSSOPVSA-N 1 1 449.570 5.651 50 30 IKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC(C)C ZINC000036316235 518726216 /nfs/dbraw/zinc/72/62/16/518726216.db2.gz CKCXJZBTVFJHET-DEOSSOPVSA-N 1 1 447.623 6.012 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036303868 518726609 /nfs/dbraw/zinc/72/66/09/518726609.db2.gz DQAKUMVPNOACMG-QHCPKHFHSA-N 1 1 447.579 5.273 50 30 IKEAMO C=CC[N@H+](CC(=O)N1N=C(c2ccc(C)cc2C)C[C@H]1c1ccc(C)cc1)C1CCCC1 ZINC000036342502 518755385 /nfs/dbraw/zinc/75/53/85/518755385.db2.gz QXKLBYOKTHZJST-MHZLTWQESA-N 1 1 429.608 5.720 50 30 IKEAMO C=CC[N@H+](CC(=O)N1N=C(c2ccc(C)cc2C)C[C@@H]1c1ccc(C)cc1)C1CCCC1 ZINC000036342503 518755827 /nfs/dbraw/zinc/75/58/27/518755827.db2.gz QXKLBYOKTHZJST-HHHXNRCGSA-N 1 1 429.608 5.720 50 30 IKEAMO C=CC[N@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)C[C@@H](O)COCc1ccccc1 ZINC000035840738 518787806 /nfs/dbraw/zinc/78/78/06/518787806.db2.gz VVMHVMOLPOLZEE-MUUNZHRXSA-N 1 1 446.635 5.400 50 30 IKEAMO C=CC[N@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)C[C@H](O)COCc1ccccc1 ZINC000035840736 518788722 /nfs/dbraw/zinc/78/87/22/518788722.db2.gz VVMHVMOLPOLZEE-NDEPHWFRSA-N 1 1 446.635 5.400 50 30 IKEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036345929 518984766 /nfs/dbraw/zinc/98/47/66/518984766.db2.gz BTNKXNDHPBLBFH-DEOSSOPVSA-N 1 1 449.595 5.057 50 30 IKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)[C@H](C)C(C)C ZINC000035840706 518989542 /nfs/dbraw/zinc/98/95/42/518989542.db2.gz NFTQYVKTVWIWRA-GJZUVCINSA-N 1 1 426.645 5.244 50 30 IKEAMO CC(C)[C@@H](C)[N@@H+](Cc1cccn1Cc1cccc(C(F)(F)F)c1)Cc1ccccc1C#N ZINC000035841216 519791344 /nfs/dbraw/zinc/79/13/44/519791344.db2.gz PLDAIQVGENZVHD-HXUWFJFHSA-N 1 1 439.525 6.474 50 30 IKEAMO CC(C)[C@H](C)[N@@H+](Cc1cccn1Cc1cccc(C(F)(F)F)c1)Cc1ccccc1C#N ZINC000035841218 519812055 /nfs/dbraw/zinc/81/20/55/519812055.db2.gz PLDAIQVGENZVHD-FQEVSTJZSA-N 1 1 439.525 6.474 50 30 IKEAMO N#CCCn1cc(C(=O)C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)c2ccccc21 ZINC000057373590 526466659 /nfs/dbraw/zinc/46/66/59/526466659.db2.gz DZJQAODQUJZJTC-SFHVURJKSA-N 1 1 428.561 5.227 50 30 IKEAMO N#CCCn1cc(C(=O)C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)c2ccccc21 ZINC000057373590 526466664 /nfs/dbraw/zinc/46/66/64/526466664.db2.gz DZJQAODQUJZJTC-SFHVURJKSA-N 1 1 428.561 5.227 50 30 IKEAMO N#Cc1nc(Cc2ccccc2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020437679 526785648 /nfs/dbraw/zinc/78/56/48/526785648.db2.gz WNWYQUYHRMXFOC-UHFFFAOYSA-N 1 1 434.543 5.049 50 30 IKEAMO [NH2+]=C(NOC(=O)c1cccc(Cl)c1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 ZINC000035622977 526805224 /nfs/dbraw/zinc/80/52/24/526805224.db2.gz GEPIMYBBSQXAGP-UHFFFAOYSA-N 1 1 435.789 5.023 50 30 IKEAMO [NH2+]=C(NOC(=O)c1ccc(OC(F)(F)F)cc1)C1(c2ccc(Cl)cc2Cl)CC1 ZINC000012369080 526805493 /nfs/dbraw/zinc/80/54/93/526805493.db2.gz YURRZAHGNOBPEU-UHFFFAOYSA-N 1 1 433.213 5.053 50 30 IKEAMO C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1ccccc1)[N@@H+](Cc1ccccc1F)CC2 ZINC000034667495 555791734 /nfs/dbraw/zinc/79/17/34/555791734.db2.gz YPWTUUKWFBFQLO-DCFHFQCYSA-N 1 1 444.550 5.043 50 30 IKEAMO C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1ccccc1)[N@H+](Cc1ccccc1F)CC2 ZINC000034667495 555791735 /nfs/dbraw/zinc/79/17/35/555791735.db2.gz YPWTUUKWFBFQLO-DCFHFQCYSA-N 1 1 444.550 5.043 50 30 IKEAMO Cc1onc(-c2ccccc2Cl)c1C(=O)ONC(=[NH2+])Cc1ccc(Cl)cc1Cl ZINC000006767005 556103618 /nfs/dbraw/zinc/10/36/18/556103618.db2.gz IZRCEWYPEFIOHA-UHFFFAOYSA-N 1 1 438.698 5.282 50 30 IKEAMO Cc1cccc(C(=O)ONC(=[NH2+])c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)c1 ZINC000033958172 556570514 /nfs/dbraw/zinc/57/05/14/556570514.db2.gz GLICBHIXWAJBGR-UHFFFAOYSA-N 1 1 449.816 5.332 50 30 IKEAMO c1ccc(C(c2ccccc2)[NH+]2CCN(N=C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019626214 556831879 /nfs/dbraw/zinc/83/18/79/556831879.db2.gz CUEMNBRDEUBXMQ-UHFFFAOYSA-N 1 1 429.567 5.827 50 30 IKEAMO N#Cc1c(NC(=O)c2cc(Cl)ccc2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153750 557028400 /nfs/dbraw/zinc/02/84/00/557028400.db2.gz AHBYUMUPRZIPJH-UHFFFAOYSA-N 1 1 442.371 5.737 50 30 IKEAMO N#Cc1c(NC(=O)c2cc(Cl)ccc2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153750 557028404 /nfs/dbraw/zinc/02/84/04/557028404.db2.gz AHBYUMUPRZIPJH-UHFFFAOYSA-N 1 1 442.371 5.737 50 30 IKEAMO CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/c2ccc(Cl)cc2)[C@H]1[NH+]1CCCCC1 ZINC000015861690 568848501 /nfs/dbraw/zinc/84/85/01/568848501.db2.gz YZGHLHQOKHHFJC-AEWZQEMSSA-N 1 1 437.012 5.970 50 30 IKEAMO C=CCn1c(SCCCC)nc2sc3c(c2c1=O)CC[N@@H+](Cc1ccccc1)C3 ZINC000020169473 568855786 /nfs/dbraw/zinc/85/57/86/568855786.db2.gz KYKPINDIWLUWJZ-UHFFFAOYSA-N 1 1 425.623 5.095 50 30 IKEAMO C=CCn1c(SCCCC)nc2sc3c(c2c1=O)CC[N@H+](Cc1ccccc1)C3 ZINC000020169473 568855787 /nfs/dbraw/zinc/85/57/87/568855787.db2.gz KYKPINDIWLUWJZ-UHFFFAOYSA-N 1 1 425.623 5.095 50 30 IKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@@H](C)CC ZINC000169678922 568990290 /nfs/dbraw/zinc/99/02/90/568990290.db2.gz VGRZRQZVQQUTOX-GMAHTHKFSA-N 1 1 433.596 5.807 50 30 IKEAMO N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@@H](c1ccc(F)cc1F)[NH+]1CCCC1 ZINC000238950316 569137996 /nfs/dbraw/zinc/13/79/96/569137996.db2.gz XRSQTRYZKZINBP-DEOSSOPVSA-N 1 1 444.485 5.894 50 30 IKEAMO C[N@@H+]1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2-c2nc3ccccc3s2)C1 ZINC000016837181 569162492 /nfs/dbraw/zinc/16/24/92/569162492.db2.gz LZBVPIXGKVMDTF-UHFFFAOYSA-N 1 1 430.558 5.137 50 30 IKEAMO C[N@H+]1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2-c2nc3ccccc3s2)C1 ZINC000016837181 569162494 /nfs/dbraw/zinc/16/24/94/569162494.db2.gz LZBVPIXGKVMDTF-UHFFFAOYSA-N 1 1 430.558 5.137 50 30 IKEAMO CC(=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(Cl)cc1Cl ZINC000252642529 569209486 /nfs/dbraw/zinc/20/94/86/569209486.db2.gz ZMZKOUTWWJXFQD-UHFFFAOYSA-N 1 1 436.386 6.105 50 30 IKEAMO CCN1c2ccc(C(=O)OCCC(F)(F)F)cc2N(CC)/C1=C/C=[NH+]c1ccccc1 ZINC000334157051 569285744 /nfs/dbraw/zinc/28/57/44/569285744.db2.gz QFKDXSSZHQWLSX-WMJFYXQMSA-N 1 1 431.458 5.706 50 30 IKEAMO CC(C)c1cc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000019682078 569326264 /nfs/dbraw/zinc/32/62/64/569326264.db2.gz FJONRWHYWONIQI-UHFFFAOYSA-N 1 1 443.982 5.458 50 30 IKEAMO CCCc1cc(N2CC[NH+](Cc3ccccc3Cl)CC2)n2c3ccccc3nc2c1C#N ZINC000019808428 569329787 /nfs/dbraw/zinc/32/97/87/569329787.db2.gz OGRRPFHHQYACIF-UHFFFAOYSA-N 1 1 443.982 5.287 50 30 IKEAMO C[N@H+]1CCc2nc(SCc3ccc(C(C)(C)C)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000019855874 569330389 /nfs/dbraw/zinc/33/03/89/569330389.db2.gz RZHGTLXCJADWAF-UHFFFAOYSA-N 1 1 433.646 6.259 50 30 IKEAMO CC(C)c1ccc([C@H]([NH2+]CC(=O)Nc2sc3c(c2C#N)CCC3)c2cccs2)cc1 ZINC000057270722 569430274 /nfs/dbraw/zinc/43/02/74/569430274.db2.gz HNBJZBPADCUIAX-QHCPKHFHSA-N 1 1 435.618 5.611 50 30 IKEAMO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N@H+]1CCCC[C@@H]1C ZINC000004028961 569458273 /nfs/dbraw/zinc/45/82/73/569458273.db2.gz KXDYHZVEOJTNPL-HFDPPSNWSA-N 1 1 441.656 6.539 50 30 biogenic IKEAMO COc1ccc([C@H]2c3sc4c(c3CC[N@@H+]2Cc2cccc(C#N)c2)CCCC4)cc1OC ZINC000009527721 569544652 /nfs/dbraw/zinc/54/46/52/569544652.db2.gz MEVYVKHPAZZMDA-SANMLTNESA-N 1 1 444.600 5.663 50 30 IKEAMO N#Cc1c2c(c(NCc3ccccc3)nc1N1CCCCC1)C[N@@H+](C1CCCCC1)CC2 ZINC000006193078 132276670 /nfs/dbraw/zinc/27/66/70/132276670.db2.gz FHJSQZBZVKLMNE-UHFFFAOYSA-N 1 1 429.612 5.246 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2cccc(F)c2)C[C@@H]2CCCO2)o1 ZINC000036203030 518697550 /nfs/dbraw/zinc/69/75/50/518697550.db2.gz AQDKFJAETBTABE-QHCPKHFHSA-N 1 1 427.560 5.720 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2cccc(F)c2)C[C@@H]2CCCO2)o1 ZINC000036203030 518697558 /nfs/dbraw/zinc/69/75/58/518697558.db2.gz AQDKFJAETBTABE-QHCPKHFHSA-N 1 1 427.560 5.720 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2cccc(OC)c2)C[C@@H]2CCCO2)o1 ZINC000036203351 518697820 /nfs/dbraw/zinc/69/78/20/518697820.db2.gz OKNNNLKYXQKWDU-DEOSSOPVSA-N 1 1 439.596 5.589 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2cccc(OC)c2)C[C@@H]2CCCO2)o1 ZINC000036203351 518697825 /nfs/dbraw/zinc/69/78/25/518697825.db2.gz OKNNNLKYXQKWDU-DEOSSOPVSA-N 1 1 439.596 5.589 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2cccc(OC)c2)C[C@H]2CCCO2)o1 ZINC000036203356 518698326 /nfs/dbraw/zinc/69/83/26/518698326.db2.gz OKNNNLKYXQKWDU-XMMPIXPASA-N 1 1 439.596 5.589 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2cccc(OC)c2)C[C@H]2CCCO2)o1 ZINC000036203356 518698330 /nfs/dbraw/zinc/69/83/30/518698330.db2.gz OKNNNLKYXQKWDU-XMMPIXPASA-N 1 1 439.596 5.589 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2cccc(F)c2)C[C@H]2CCCO2)o1 ZINC000036203034 518698657 /nfs/dbraw/zinc/69/86/57/518698657.db2.gz AQDKFJAETBTABE-HSZRJFAPSA-N 1 1 427.560 5.720 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2cccc(F)c2)C[C@H]2CCCO2)o1 ZINC000036203034 518698662 /nfs/dbraw/zinc/69/86/62/518698662.db2.gz AQDKFJAETBTABE-HSZRJFAPSA-N 1 1 427.560 5.720 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307702 518712125 /nfs/dbraw/zinc/71/21/25/518712125.db2.gz VHSWOMYBSSYUFI-JOCHJYFZSA-N 1 1 437.559 5.558 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305549 518712982 /nfs/dbraw/zinc/71/29/82/518712982.db2.gz HMZISNBDPKLXJD-JOCHJYFZSA-N 1 1 449.595 5.427 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036346063 518713394 /nfs/dbraw/zinc/71/33/94/518713394.db2.gz DCPDGJKMCHTHMM-JOCHJYFZSA-N 1 1 437.559 5.651 50 30 IKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C ZINC000036306398 518714916 /nfs/dbraw/zinc/71/49/16/518714916.db2.gz SJNVBXUYOABITK-HSZRJFAPSA-N 1 1 433.596 5.725 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1 ZINC000036308667 518716010 /nfs/dbraw/zinc/71/60/10/518716010.db2.gz PIVZHRCNHGKWGU-XMMPIXPASA-N 1 1 431.580 5.512 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)CC1CC1 ZINC000036307323 518716329 /nfs/dbraw/zinc/71/63/29/518716329.db2.gz UNPKEQHJLQCOMQ-HSZRJFAPSA-N 1 1 449.570 5.558 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C1CC1 ZINC000036304811 518716685 /nfs/dbraw/zinc/71/66/85/518716685.db2.gz TYSALGARHASBIA-XMMPIXPASA-N 1 1 431.580 5.573 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036346093 518719157 /nfs/dbraw/zinc/71/91/57/518719157.db2.gz TXDUALMVRYRHGF-HSZRJFAPSA-N 1 1 449.570 5.651 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036345924 518722623 /nfs/dbraw/zinc/72/26/23/518722623.db2.gz LLJZTZSZBABHFL-DEOSSOPVSA-N 1 1 433.596 5.821 50 30 IKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C ZINC000036346780 518722637 /nfs/dbraw/zinc/72/26/37/518722637.db2.gz RZITUVPRJDDNCW-DEOSSOPVSA-N 1 1 447.623 5.973 50 30 IKEAMO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346152 518723720 /nfs/dbraw/zinc/72/37/20/518723720.db2.gz GJUPBECMBSSCDT-DEOSSOPVSA-N 1 1 449.595 5.057 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346152 518723727 /nfs/dbraw/zinc/72/37/27/518723727.db2.gz GJUPBECMBSSCDT-DEOSSOPVSA-N 1 1 449.595 5.057 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346383 518723815 /nfs/dbraw/zinc/72/38/15/518723815.db2.gz BULAUXGPKRBROA-QHCPKHFHSA-N 1 1 437.559 5.651 50 30 IKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C ZINC000036306400 518723906 /nfs/dbraw/zinc/72/39/06/518723906.db2.gz SJNVBXUYOABITK-QHCPKHFHSA-N 1 1 433.596 5.725 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036346354 518725036 /nfs/dbraw/zinc/72/50/36/518725036.db2.gz XVAXQTMPAAQWTM-QHCPKHFHSA-N 1 1 435.543 5.404 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(C)C ZINC000036302023 518725120 /nfs/dbraw/zinc/72/51/20/518725120.db2.gz CXLRXWXUOYAIBV-QHCPKHFHSA-N 1 1 449.595 5.519 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036346094 518725494 /nfs/dbraw/zinc/72/54/94/518725494.db2.gz TXDUALMVRYRHGF-QHCPKHFHSA-N 1 1 449.570 5.651 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036342121 518726198 /nfs/dbraw/zinc/72/61/98/518726198.db2.gz CSEMQFDYTRFVLU-DEOSSOPVSA-N 1 1 449.570 5.651 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C1CC1 ZINC000036306444 518726559 /nfs/dbraw/zinc/72/65/59/518726559.db2.gz AGPUBHZNHGVJCU-QHCPKHFHSA-N 1 1 431.580 5.479 50 30 IKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@H](C)CC ZINC000036316222 518985824 /nfs/dbraw/zinc/98/58/24/518985824.db2.gz VIJBPICREKKJDO-GGAORHGYSA-N 1 1 449.595 5.043 50 30 IKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C(C)C ZINC000036304770 518987396 /nfs/dbraw/zinc/98/73/96/518987396.db2.gz APAFCTNXBLZGJM-DEOSSOPVSA-N 1 1 449.595 5.055 50 30 IKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C(C)C ZINC000036316271 518994321 /nfs/dbraw/zinc/99/43/21/518994321.db2.gz GXQOPMXYECINIJ-HSZRJFAPSA-N 1 1 449.595 5.001 50 30 IKEAMO C=C[C@@](C)(O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036346831 519298205 /nfs/dbraw/zinc/29/82/05/519298205.db2.gz IYZFTIUBGSOPEM-MUUNZHRXSA-N 1 1 445.607 5.684 50 30 IKEAMO C=C[C@@](C)(O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1 ZINC000036308820 519298230 /nfs/dbraw/zinc/29/82/30/519298230.db2.gz ODKIGSVAUXXIJA-AREMUKBSSA-N 1 1 435.543 5.168 50 30 IKEAMO CC(C)[C@@H](C)[N@@H+](Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C#N)cc1 ZINC000035844679 519791267 /nfs/dbraw/zinc/79/12/67/519791267.db2.gz SNMPSQJFZMZZTG-HXUWFJFHSA-N 1 1 439.525 6.474 50 30 IKEAMO COc1ccc(/N=C2\[C@H]([NH+]3CCCCC3)C(C)(C)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000021152152 523473202 /nfs/dbraw/zinc/47/32/02/523473202.db2.gz SRPAIVWLEBJDKG-XIPYDIPCSA-N 1 1 425.960 5.306 50 30 IKEAMO Cc1cc(Cl)ccc1/[NH+]=C/N(C)SN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000071770457 524879352 /nfs/dbraw/zinc/87/93/52/524879352.db2.gz TVROFFSRAAJUHB-CIAFOILYSA-N 1 1 446.425 5.556 50 30 IKEAMO Cc1ccc(S(=O)(=O)N(SN(C)/C=[NH+]/c2ccc(Cl)cc2C)C(C)(C)C)cc1 ZINC000071770456 525514187 /nfs/dbraw/zinc/51/41/87/525514187.db2.gz ALSQDQBTDAMPLB-HYARGMPZSA-N 1 1 440.034 5.601 50 30 IKEAMO COc1ccc2cc(C(=O)[C@@H]3CCC[N@@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)ccc2c1 ZINC000012714404 525622650 /nfs/dbraw/zinc/62/26/50/525622650.db2.gz YUHBXQQFTUPKPJ-AREMUKBSSA-N 1 1 441.571 5.066 50 30 IKEAMO N#Cc1c(NC(=O)CSc2ccc(F)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000022808317 526529565 /nfs/dbraw/zinc/52/95/65/526529565.db2.gz IUIIFCOUVWCKOB-UHFFFAOYSA-N 1 1 437.565 5.048 50 30 IKEAMO N#Cc1c(NC(=O)CSc2ccc(F)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000022808317 526529569 /nfs/dbraw/zinc/52/95/69/526529569.db2.gz IUIIFCOUVWCKOB-UHFFFAOYSA-N 1 1 437.565 5.048 50 30 IKEAMO [NH2+]=C(NOC(=O)Nc1csc(-c2cccc(Cl)c2Cl)n1)c1ccc(Cl)cc1 ZINC000012369686 526803101 /nfs/dbraw/zinc/80/31/01/526803101.db2.gz GJUFYJAAFPZRTI-UHFFFAOYSA-N 1 1 441.727 5.639 50 30 IKEAMO C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1ccccc1)[N@H+](Cc1cccc(C)c1)CC2 ZINC000034671847 555793434 /nfs/dbraw/zinc/79/34/34/555793434.db2.gz KDWPIOPOLORVBC-DWACAAAGSA-N 1 1 440.587 5.212 50 30 IKEAMO CCCCCCCCCCCCCCCC(=O)Nc1c2c([nH+]c3c1CCCC3)CCC2 ZINC000008397664 556164211 /nfs/dbraw/zinc/16/42/11/556164211.db2.gz IICLHPKUGWRTLL-UHFFFAOYSA-N 1 1 426.689 7.869 50 30 IKEAMO COc1ccc(CN(CCC#N)CC[C@]2(c3ccccc3)C[C@@H](C)[N@@H+](C)C[C@@H]2C)cc1OC ZINC000013510508 556510314 /nfs/dbraw/zinc/51/03/14/556510314.db2.gz RRSOUPVPFREUEZ-JWZKTCGFSA-N 1 1 449.639 5.108 50 30 IKEAMO COc1ccc(/C=[NH+]/CC[C@@H](c2ccccc2OC)[C@@H]2CCOC(C)(C)C2)cc1OC ZINC000096448089 556814395 /nfs/dbraw/zinc/81/43/95/556814395.db2.gz ODWKEQAUZHUXKA-HLAFJECWSA-N 1 1 425.569 5.510 50 30 biogenic IKEAMO C[C@H](NC1(C[NH2+]Cc2cn(CCC#N)nc2-c2ccccc2)CCCC1)c1ccccc1 ZINC000097002549 556978645 /nfs/dbraw/zinc/97/86/45/556978645.db2.gz STFIJOPRPAEUEU-QFIPXVFZSA-N 1 1 427.596 5.217 50 30 IKEAMO CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000023153761 557028552 /nfs/dbraw/zinc/02/85/52/557028552.db2.gz XKFBRTYLQSZLCJ-UHFFFAOYSA-N 1 1 445.588 5.609 50 30 IKEAMO CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000023153761 557028557 /nfs/dbraw/zinc/02/85/57/557028557.db2.gz XKFBRTYLQSZLCJ-UHFFFAOYSA-N 1 1 445.588 5.609 50 30 IKEAMO N#Cc1c2c(sc1NC(=O)CC[N@H+]1CCC[C@@H]1c1nc3ccccc3s1)CCCC2 ZINC000023936706 557387689 /nfs/dbraw/zinc/38/76/89/557387689.db2.gz BZDWQMCXJSGQTG-GOSISDBHSA-N 1 1 436.606 5.274 50 30 IKEAMO CC[NH+](CC)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1 ZINC000103449383 557437418 /nfs/dbraw/zinc/43/74/18/557437418.db2.gz WCSJCMGVQHMFOF-VYIQYICTSA-N 1 1 437.503 5.130 50 30 IKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@H](C)CC ZINC000105002348 557470360 /nfs/dbraw/zinc/47/03/60/557470360.db2.gz VFRIOPBPRQZDCK-ZJSXRUAMSA-N 1 1 449.595 5.137 50 30 IKEAMO N#Cc1ccccc1-c1ccc(C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 ZINC000014855865 557492904 /nfs/dbraw/zinc/49/29/04/557492904.db2.gz YKFHAJCHJAZYRV-UHFFFAOYSA-N 1 1 436.481 5.351 50 30 IKEAMO COc1ccc(/C=[NH+]/CC[C@H](c2ccccc2OC)[C@@H]2CCOC(C)(C)C2)cc1OC ZINC000004026939 568758742 /nfs/dbraw/zinc/75/87/42/568758742.db2.gz ODWKEQAUZHUXKA-MTVJJAAISA-N 1 1 425.569 5.510 50 30 biogenic IKEAMO COc1ccc(/C=[NH+]/CC[C@H](c2ccccc2OC)[C@H]2CCOC(C)(C)C2)cc1OC ZINC000004026940 568758756 /nfs/dbraw/zinc/75/87/56/568758756.db2.gz ODWKEQAUZHUXKA-NULVTVOTSA-N 1 1 425.569 5.510 50 30 biogenic IKEAMO Cc1ccc(SCC(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000016048041 568869405 /nfs/dbraw/zinc/86/94/05/568869405.db2.gz PSKKVIHYKBMMJI-UHFFFAOYSA-N 1 1 433.602 5.217 50 30 IKEAMO Cc1ccc(SCC(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000016048041 568869407 /nfs/dbraw/zinc/86/94/07/568869407.db2.gz PSKKVIHYKBMMJI-UHFFFAOYSA-N 1 1 433.602 5.217 50 30 IKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)[C@@H](C)C(C)C ZINC000169677855 568990216 /nfs/dbraw/zinc/99/02/16/568990216.db2.gz NFTQYVKTVWIWRA-BKMJKUGQSA-N 1 1 426.645 5.244 50 30 IKEAMO C[N@H+]1[C@H](c2ccccc2)C[C@H](/N=C\c2ccccc2)[C@H](c2ccccc2)[C@H]1c1ccccc1 ZINC000245328607 569269919 /nfs/dbraw/zinc/26/99/19/569269919.db2.gz VOXJOUOUCQMCPD-BFAIWIFXSA-N 1 1 430.595 7.076 50 30 IKEAMO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N@H+]1CCCC[C@H]1C ZINC000253487483 569282923 /nfs/dbraw/zinc/28/29/23/569282923.db2.gz KXDYHZVEOJTNPL-ARUYSXKESA-N 1 1 441.656 6.539 50 30 IKEAMO CCN1c2ccc(C(=O)OCCC(F)(F)F)cc2N(CC)/C1=C\C=[NH+]c1ccccc1 ZINC000334157050 569285655 /nfs/dbraw/zinc/28/56/55/569285655.db2.gz QFKDXSSZHQWLSX-KHECYXNTSA-N 1 1 431.458 5.706 50 30 IKEAMO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[N@@H+](C)Cc2ccccc2N2CCCC2)c1C#N ZINC000013126880 569311007 /nfs/dbraw/zinc/31/10/07/569311007.db2.gz QYFOMVZYZXBIMZ-UHFFFAOYSA-N 1 1 447.627 5.153 50 30 IKEAMO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[N@H+](C)Cc2ccccc2N2CCCC2)c1C#N ZINC000013126880 569311009 /nfs/dbraw/zinc/31/10/09/569311009.db2.gz QYFOMVZYZXBIMZ-UHFFFAOYSA-N 1 1 447.627 5.153 50 30 IKEAMO Cc1ccc(/N=C2/c3ccccc3N(C[N@@H+]3CC[C@H](c4ccccc4)C3)C2=O)cc1Cl ZINC000014943707 569316168 /nfs/dbraw/zinc/31/61/68/569316168.db2.gz YJUSQGMRFGOKHB-QSPIDWHTSA-N 1 1 429.951 5.563 50 30 IKEAMO Cc1ccc(/N=C2/c3ccccc3N(C[N@H+]3CC[C@H](c4ccccc4)C3)C2=O)cc1Cl ZINC000014943707 569316170 /nfs/dbraw/zinc/31/61/70/569316170.db2.gz YJUSQGMRFGOKHB-QSPIDWHTSA-N 1 1 429.951 5.563 50 30 IKEAMO C[N@H+]1C[C@H](OC(=O)C=C2CCC(C)(C)CC2)C[C@H]1CNC(=O)C=C1CCC(C)(C)CC1 ZINC000328600538 569318098 /nfs/dbraw/zinc/31/80/98/569318098.db2.gz YLGNBQXAWREKFF-FCHUYYIVSA-N 1 1 430.633 5.612 50 30 IKEAMO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000020057782 569332742 /nfs/dbraw/zinc/33/27/42/569332742.db2.gz ZTIULDVWBODZKW-UHFFFAOYSA-N 1 1 443.982 5.206 50 30 IKEAMO C[N@H+]1CCc2nc(SCc3c(Cl)cccc3Cl)c(C#N)c(-c3cccs3)c2C1 ZINC000020057823 569332906 /nfs/dbraw/zinc/33/29/06/569332906.db2.gz ZONWQYUZLBXZRG-UHFFFAOYSA-N 1 1 446.428 6.269 50 30 IKEAMO C=C(C/C=C(\C)CCC=C(C)C)C(=O)C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000020111724 569334621 /nfs/dbraw/zinc/33/46/21/569334621.db2.gz XHSRFCRGSWRBSP-VGPFOZRTSA-N 1 1 425.569 5.551 50 30 biogenic IKEAMO C=C(C/C=C(\C)CCC=C(C)C)C(=O)C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000020111724 569334622 /nfs/dbraw/zinc/33/46/22/569334622.db2.gz XHSRFCRGSWRBSP-VGPFOZRTSA-N 1 1 425.569 5.551 50 30 biogenic IKEAMO Cc1cccc(C)c1NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[N@@H+](C)CC2 ZINC000020230577 569357055 /nfs/dbraw/zinc/35/70/55/569357055.db2.gz IJDSMWBDXLVXTQ-UHFFFAOYSA-N 1 1 448.617 5.017 50 30 IKEAMO CC(C)c1ccc([C@@H]([NH2+]CC(=O)Nc2sc3c(c2C#N)CCC3)c2cccs2)cc1 ZINC000057270723 569430276 /nfs/dbraw/zinc/43/02/76/569430276.db2.gz HNBJZBPADCUIAX-HSZRJFAPSA-N 1 1 435.618 5.611 50 30 IKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12 ZINC000004085629 569458803 /nfs/dbraw/zinc/45/88/03/569458803.db2.gz IUHODRMRSHJGHQ-HROMDODWSA-N 1 1 426.000 5.743 50 30 biogenic IKEAMO C[N@H+](Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N)[C@H]1CCCc2ccccc21 ZINC000009499145 569541427 /nfs/dbraw/zinc/54/14/27/569541427.db2.gz UHDLVPVHQBJGHS-QFIPXVFZSA-N 1 1 440.572 5.158 50 30 IKEAMO C[N@@H+](Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N)[C@H]1CCCc2ccccc21 ZINC000009499145 569541428 /nfs/dbraw/zinc/54/14/28/569541428.db2.gz UHDLVPVHQBJGHS-QFIPXVFZSA-N 1 1 440.572 5.158 50 30 IKEAMO N#Cc1c2c(c(N3CCCCC3)nc1NCc1ccccc1)C[N@@H+](Cc1ccccc1)CC2 ZINC000002226419 132249382 /nfs/dbraw/zinc/24/93/82/132249382.db2.gz NBNCABAWPOLTBB-UHFFFAOYSA-N 1 1 437.591 5.114 50 30 IKEAMO N#Cc1c2c(c(N3CCCCC3)nc1NCc1ccccc1)C[N@H+](Cc1ccccc1)CC2 ZINC000002226419 132249385 /nfs/dbraw/zinc/24/93/85/132249385.db2.gz NBNCABAWPOLTBB-UHFFFAOYSA-N 1 1 437.591 5.114 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036304551 518712319 /nfs/dbraw/zinc/71/23/19/518712319.db2.gz NEVFBBFLVGRZEP-HSZRJFAPSA-N 1 1 449.595 5.521 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036304493 518715115 /nfs/dbraw/zinc/71/51/15/518715115.db2.gz RTNKCNRXZROLDB-HSZRJFAPSA-N 1 1 447.579 5.273 50 30 IKEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036302902 518716050 /nfs/dbraw/zinc/71/60/50/518716050.db2.gz UABWIEOZAYPQEW-HSZRJFAPSA-N 1 1 449.595 5.003 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036302902 518716051 /nfs/dbraw/zinc/71/60/51/518716051.db2.gz UABWIEOZAYPQEW-HSZRJFAPSA-N 1 1 449.595 5.003 50 30 IKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C ZINC000036307579 518716820 /nfs/dbraw/zinc/71/68/20/518716820.db2.gz FQCXGBLXKWODMX-JOCHJYFZSA-N 1 1 437.559 5.556 50 30 IKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@@H](C)CC ZINC000036316219 518716900 /nfs/dbraw/zinc/71/69/00/518716900.db2.gz VGRZRQZVQQUTOX-JTHBVZDNSA-N 1 1 433.596 5.807 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C1CC1 ZINC000036307625 518722651 /nfs/dbraw/zinc/72/26/51/518722651.db2.gz LYRIZRDVHLADLC-QFIPXVFZSA-N 1 1 435.543 5.310 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)CC1CC1 ZINC000036306584 518725222 /nfs/dbraw/zinc/72/52/22/518725222.db2.gz GUZUNLQRNNRHDO-DEOSSOPVSA-N 1 1 445.607 5.727 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C1CC1 ZINC000036304814 518725369 /nfs/dbraw/zinc/72/53/69/518725369.db2.gz TYSALGARHASBIA-DEOSSOPVSA-N 1 1 431.580 5.573 50 30 IKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC1CC1 ZINC000036304916 518725650 /nfs/dbraw/zinc/72/56/50/518725650.db2.gz QAWSYARYCAZGPD-VWLOTQADSA-N 1 1 445.607 5.821 50 30 IKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346300 518726083 /nfs/dbraw/zinc/72/60/83/518726083.db2.gz WAOLBZJAIINSAT-QHCPKHFHSA-N 1 1 437.559 5.650 50 30 IKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@@H](C)CC ZINC000036316223 518985600 /nfs/dbraw/zinc/98/56/00/518985600.db2.gz VIJBPICREKKJDO-GMAHTHKFSA-N 1 1 449.595 5.043 50 30 IKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@@H](C)CC ZINC000036308415 518988073 /nfs/dbraw/zinc/98/80/73/518988073.db2.gz VFRIOPBPRQZDCK-URXFXBBRSA-N 1 1 449.595 5.137 50 30 IKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@H](C)CC ZINC000036308411 518989870 /nfs/dbraw/zinc/98/98/70/518989870.db2.gz VFRIOPBPRQZDCK-QPPBQGQZSA-N 1 1 449.595 5.137 50 30 IKEAMO C=C[C@@](C)(O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036308767 519298470 /nfs/dbraw/zinc/29/84/70/519298470.db2.gz WSHKUHMMUVGEAG-RUZDIDTESA-N 1 1 439.987 5.775 50 30 IKEAMO C=C[C@@](C)(O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC(C)C ZINC000036342158 519299466 /nfs/dbraw/zinc/29/94/66/519299466.db2.gz JNFYSPMKDPEOPA-HHHXNRCGSA-N 1 1 449.595 5.377 50 30 IKEAMO C=C[C@](C)(O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036346832 519304910 /nfs/dbraw/zinc/30/49/10/519304910.db2.gz IYZFTIUBGSOPEM-NDEPHWFRSA-N 1 1 445.607 5.684 50 30 IKEAMO CC(C)CC[N@H+](Cc1cccn1Cc1cccc(C(F)(F)F)c1)Cc1ccccc1C#N ZINC000035841200 519652673 /nfs/dbraw/zinc/65/26/73/519652673.db2.gz GUVLCCNFQPGFNR-UHFFFAOYSA-N 1 1 439.525 6.475 50 30 IKEAMO CC(C)CC[N@@H+](Cc1cccn1Cc1cccc(C(F)(F)F)c1)Cc1ccccc1C#N ZINC000035841200 519652675 /nfs/dbraw/zinc/65/26/75/519652675.db2.gz GUVLCCNFQPGFNR-UHFFFAOYSA-N 1 1 439.525 6.475 50 30 IKEAMO N#CCCn1cc(C(=O)C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)c2ccccc21 ZINC000057373593 526466906 /nfs/dbraw/zinc/46/69/06/526466906.db2.gz DZJQAODQUJZJTC-GOSISDBHSA-N 1 1 428.561 5.227 50 30 IKEAMO N#CCCn1cc(C(=O)C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)c2ccccc21 ZINC000057373593 526466910 /nfs/dbraw/zinc/46/69/10/526466910.db2.gz DZJQAODQUJZJTC-GOSISDBHSA-N 1 1 428.561 5.227 50 30 IKEAMO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 ZINC000012369702 526805505 /nfs/dbraw/zinc/80/55/05/526805505.db2.gz CNQUYUITIVYHLE-UHFFFAOYSA-N 1 1 435.789 5.023 50 30 IKEAMO C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@H](c1ccccc1)[N@@H+](Cc1ccccc1F)CC2 ZINC000034667496 555791719 /nfs/dbraw/zinc/79/17/19/555791719.db2.gz YPWTUUKWFBFQLO-HRFSGMKKSA-N 1 1 444.550 5.043 50 30 IKEAMO C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@H](c1ccccc1)[N@H+](Cc1ccccc1F)CC2 ZINC000034667496 555791722 /nfs/dbraw/zinc/79/17/22/555791722.db2.gz YPWTUUKWFBFQLO-HRFSGMKKSA-N 1 1 444.550 5.043 50 30 IKEAMO C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1ccccc1)[N@H+](Cc1ccc(C)cc1)CC2 ZINC000034671788 555793172 /nfs/dbraw/zinc/79/31/72/555793172.db2.gz CUBSDPUTKIWKAF-DWACAAAGSA-N 1 1 440.587 5.212 50 30 IKEAMO CN(C)c1ccc(/C=[NH+]/Nc2nc3sc4c(c3c(=O)n2C2CCCCC2)CCCC4)cc1 ZINC000008431515 556171066 /nfs/dbraw/zinc/17/10/66/556171066.db2.gz IGNIFCVXTVNJLV-WGOQTCKBSA-N 1 1 449.624 5.354 50 30 IKEAMO Cc1cc(CSC(=[NH2+])Nc2ccccc2)c(C)cc1CSC(=N)Nc1ccccc1 ZINC000008626899 556193903 /nfs/dbraw/zinc/19/39/03/556193903.db2.gz XHVRGMASWHIQOC-UHFFFAOYSA-N 1 1 434.634 6.063 50 30 IKEAMO COc1c2c(cc3c1[C@@H](C/C(=N\O)C1=CC[C@H](CCC=C(C)C)CC1)[N@@H+](C)CC3)OCO2 ZINC000100756091 556664551 /nfs/dbraw/zinc/66/45/51/556664551.db2.gz PBRQQVMWXPODJH-LEYFJVNLSA-N 1 1 440.584 5.646 50 30 biogenic IKEAMO C=CC[N@@H+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1 ZINC000002563947 556721981 /nfs/dbraw/zinc/72/19/81/556721981.db2.gz CMYCCJYVZIMDFU-UHFFFAOYSA-N 1 1 448.376 5.876 50 30 in-vivo IKEAMO N#Cc1ccc2[nH]cc(C[NH+]3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c2c1 ZINC000096602334 556838033 /nfs/dbraw/zinc/83/80/33/556838033.db2.gz VHUNBHULBDDDBS-HHHXNRCGSA-N 1 1 440.978 5.600 50 30 IKEAMO N#Cc1ccc2[nH]cc(C[NH+]3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c2c1 ZINC000096602333 556838061 /nfs/dbraw/zinc/83/80/61/556838061.db2.gz VHUNBHULBDDDBS-MHZLTWQESA-N 1 1 440.978 5.600 50 30 IKEAMO C/C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(Cl)cc1Cl ZINC000019808848 556918383 /nfs/dbraw/zinc/91/83/83/556918383.db2.gz ZMZKOUTWWJXFQD-OGLMXYFKSA-N 1 1 436.386 6.105 50 30 IKEAMO COc1ccc(NC(NC(=O)CC2CCCCC2)=[NH+]CCc2c[nH]c3ccccc23)cc1 ZINC000032943155 557017236 /nfs/dbraw/zinc/01/72/36/557017236.db2.gz FSYAWSZYTICOOL-UHFFFAOYSA-N 1 1 432.568 5.274 50 30 IKEAMO N#Cc1c(NC(=O)CCSc2ccccc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153774 557028567 /nfs/dbraw/zinc/02/85/67/557028567.db2.gz ABIXYRSBGKSYGC-UHFFFAOYSA-N 1 1 433.602 5.299 50 30 IKEAMO N#Cc1c(NC(=O)CCSc2ccccc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153774 557028571 /nfs/dbraw/zinc/02/85/71/557028571.db2.gz ABIXYRSBGKSYGC-UHFFFAOYSA-N 1 1 433.602 5.299 50 30 IKEAMO N#Cc1c(NC(=O)Cc2cccc3ccccc32)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153767 557028790 /nfs/dbraw/zinc/02/87/90/557028790.db2.gz GDNKOYARACQRRG-UHFFFAOYSA-N 1 1 437.568 5.512 50 30 IKEAMO N#Cc1c(NC(=O)Cc2cccc3ccccc32)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153767 557028793 /nfs/dbraw/zinc/02/87/93/557028793.db2.gz GDNKOYARACQRRG-UHFFFAOYSA-N 1 1 437.568 5.512 50 30 IKEAMO N#Cc1c2c(sc1NC(=O)CC[N@H+]1CCC[C@H]1c1nc3ccccc3s1)CCCC2 ZINC000023936708 557387717 /nfs/dbraw/zinc/38/77/17/557387717.db2.gz BZDWQMCXJSGQTG-SFHVURJKSA-N 1 1 436.606 5.274 50 30 IKEAMO C=C(C/C=C(\C)CCC=C(C)C)/C(C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C)=N\O ZINC000033586942 557414489 /nfs/dbraw/zinc/41/44/89/557414489.db2.gz KUNNXNOAUCFJRF-MPYNNIIOSA-N 1 1 440.584 5.812 50 30 biogenic IKEAMO C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)[N@H+](Cc1cccc(C)c1)CC2 ZINC000105022716 557473065 /nfs/dbraw/zinc/47/30/65/557473065.db2.gz KDWPIOPOLORVBC-SKCUWOTOSA-N 1 1 440.587 5.212 50 30 IKEAMO CCCC[N@@H+](C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(OCC)cc2)c2ccccc21 ZINC000008611841 562958735 /nfs/dbraw/zinc/95/87/35/562958735.db2.gz CIDKBTYELUXBPC-HRNYAPDYSA-N 1 1 434.580 5.029 50 30 IKEAMO CCCC[N@@H+](C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(OCC)cc2)c2ccccc21 ZINC000008611839 562958756 /nfs/dbraw/zinc/95/87/56/562958756.db2.gz CIDKBTYELUXBPC-IGVGMEOHSA-N 1 1 434.580 5.029 50 30 IKEAMO CCOc1ccc([NH+]=C(C)/C=C2\SC[C@](O)(c3ccccc3)N2c2ccccc2)cc1 ZINC000334157278 569285671 /nfs/dbraw/zinc/28/56/71/569285671.db2.gz SWONQMMWZNRXGB-XLXDYZCMSA-N 1 1 430.573 6.118 50 30 IKEAMO CC[NH+](CC)c1ccc(Nc2c(CCC(C)C)c(C)c(C#N)c3nc4ccccc4n32)cc1 ZINC000008932115 569292566 /nfs/dbraw/zinc/29/25/66/569292566.db2.gz YPASWKKHVTXBDW-UHFFFAOYSA-N 1 1 439.607 6.846 50 30 IKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3C[C@H]12 ZINC000004085632 569458782 /nfs/dbraw/zinc/45/87/82/569458782.db2.gz IUHODRMRSHJGHQ-CFXNPWLASA-N 1 1 426.000 5.743 50 30 biogenic IKEAMO COc1c2c(cc3c1[C@@H](C/C(=N\O)C1=CC[C@@H](CCC=C(C)C)CC1)[N@@H+](C)CC3)OCO2 ZINC000008917796 569486066 /nfs/dbraw/zinc/48/60/66/569486066.db2.gz PBRQQVMWXPODJH-NAJRZFLUSA-N 1 1 440.584 5.646 50 30 biogenic IKEAMO COc1ccc([C@@H]2c3sc4c(c3CC[N@@H+]2Cc2cccc(C#N)c2)CCCC4)cc1OC ZINC000009527720 569544663 /nfs/dbraw/zinc/54/46/63/569544663.db2.gz MEVYVKHPAZZMDA-AREMUKBSSA-N 1 1 444.600 5.663 50 30 IKEAMO C[NH+](C)[C@@H](CNC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1Cl ZINC000009671359 569558584 /nfs/dbraw/zinc/55/85/84/569558584.db2.gz MLFUAZVAMCTZFI-NRFANRHFSA-N 1 1 435.980 5.396 50 30 IKEAMO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N@H+]1CCCC[C@@H]1C ZINC000012660275 518665881 /nfs/dbraw/zinc/66/58/81/518665881.db2.gz KXDYHZVEOJTNPL-CVLVPHFFSA-N 1 1 441.656 6.539 50 30 biogenic IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](CCOC)Cc2ccc(OC)c(OC)c2)o1 ZINC000036156197 518696800 /nfs/dbraw/zinc/69/68/00/518696800.db2.gz BTHMLMVLZCZLPH-UHFFFAOYSA-N 1 1 443.584 5.065 50 30 IKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCOC)Cc2ccc(OC)c(OC)c2)o1 ZINC000036156197 518696807 /nfs/dbraw/zinc/69/68/07/518696807.db2.gz BTHMLMVLZCZLPH-UHFFFAOYSA-N 1 1 443.584 5.065 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306267 518713424 /nfs/dbraw/zinc/71/34/24/518713424.db2.gz ZRLMXWCGYBMGSD-JOCHJYFZSA-N 1 1 449.595 5.427 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036307791 518715426 /nfs/dbraw/zinc/71/54/26/518715426.db2.gz PGUDAGBVZDGKMW-HSZRJFAPSA-N 1 1 449.570 5.558 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036346429 518715848 /nfs/dbraw/zinc/71/58/48/518715848.db2.gz XQJYAKQRUAOBBO-XMMPIXPASA-N 1 1 449.570 5.651 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C1CC1 ZINC000036345889 518716116 /nfs/dbraw/zinc/71/61/16/518716116.db2.gz MLGAVALASYYZKP-XMMPIXPASA-N 1 1 431.580 5.573 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036316084 518716971 /nfs/dbraw/zinc/71/69/71/518716971.db2.gz BDQCZTXWFXITCJ-XMMPIXPASA-N 1 1 445.607 5.727 50 30 IKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302126 518719322 /nfs/dbraw/zinc/71/93/22/518719322.db2.gz HIOIBCFXHYOZNX-HSZRJFAPSA-N 1 1 447.579 5.273 50 30 IKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C ZINC000036308073 518726322 /nfs/dbraw/zinc/72/63/22/518726322.db2.gz KDLZVUWTZHCMOD-QHCPKHFHSA-N 1 1 433.596 5.665 50 30 IKEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304871 518984638 /nfs/dbraw/zinc/98/46/38/518984638.db2.gz AZPDFYVQEHWWMB-DEOSSOPVSA-N 1 1 449.595 5.057 50 30 IKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C ZINC000036345867 518985682 /nfs/dbraw/zinc/98/56/82/518985682.db2.gz FVSAQSHNHLOKBT-DEOSSOPVSA-N 1 1 449.595 5.055 50 30 IKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)[C@@H](C)C(C)C ZINC000035840708 518989712 /nfs/dbraw/zinc/98/97/12/518989712.db2.gz NFTQYVKTVWIWRA-NVQXNPDNSA-N 1 1 426.645 5.244 50 30 IKEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316307 518991342 /nfs/dbraw/zinc/99/13/42/518991342.db2.gz SOPNAQBCLWQXKK-HSZRJFAPSA-N 1 1 449.595 5.003 50 30 IKEAMO C=C[C@](C)(O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1 ZINC000036308818 519304015 /nfs/dbraw/zinc/30/40/15/519304015.db2.gz ODKIGSVAUXXIJA-SANMLTNESA-N 1 1 435.543 5.168 50 30 IKEAMO C=C[C@](C)(O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036308715 519304350 /nfs/dbraw/zinc/30/43/50/519304350.db2.gz AHXBDSYSKYKTRT-SANMLTNESA-N 1 1 435.568 5.131 50 30 IKEAMO C=C[C@](C)(O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036308841 519305401 /nfs/dbraw/zinc/30/54/01/519305401.db2.gz IENRWUXNOJAQAE-SANMLTNESA-N 1 1 435.543 5.168 50 30 IKEAMO CC(C)[C@H](C)[N@@H+](Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C#N)cc1 ZINC000035844680 519812018 /nfs/dbraw/zinc/81/20/18/519812018.db2.gz SNMPSQJFZMZZTG-FQEVSTJZSA-N 1 1 439.525 6.474 50 30 IKEAMO COc1c2c(cc3c1[C@H](CC(/C=C/[C@H]1C(C)=CCCC1(C)C)=N/O)[N@@H+](C)CC3)OCO2 ZINC000036368126 521888412 /nfs/dbraw/zinc/88/84/12/521888412.db2.gz SVSPODGIYWQUSW-HGDJVORJSA-N 1 1 426.557 5.112 50 30 biogenic IKEAMO C[N@@H+](CC#CC[C@@](O)(c1ccccc1)c1ccc(-c2ccccc2)cc1)Cc1ccccc1 ZINC000057234783 522416665 /nfs/dbraw/zinc/41/66/65/522416665.db2.gz YHYCFPHOWSVNKM-WJOKGBTCSA-N 1 1 431.579 6.115 50 30 IKEAMO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1)c1ccc(Oc2c(Cl)cncc2Cl)cc1 ZINC000012369969 526805068 /nfs/dbraw/zinc/80/50/68/526805068.db2.gz RQZMQRSHEZSSES-UHFFFAOYSA-N 1 1 436.682 5.311 50 30 IKEAMO NC(=O)C1CC[NH+](CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1 ZINC000082108626 526829544 /nfs/dbraw/zinc/82/95/44/526829544.db2.gz RFSKSHHWICTXNF-UHFFFAOYSA-N 1 1 448.445 5.177 50 30 IKEAMO [NH2+]=C(Nc1cccc(Cl)c1)SCc1ccc(/C=C/c2c(F)cccc2Cl)cc1 ZINC000008648126 556195972 /nfs/dbraw/zinc/19/59/72/556195972.db2.gz FJRLLHIMCVPUPX-VAWYXSNFSA-N 1 1 431.363 7.183 50 30 IKEAMO COc1c2c(cc3c1[C@@H](CC(=O)/C(C)=C/[C@H]1C(C)=CCCC1(C)C)[N@H+](C)CC3)OCO2 ZINC000033887130 556719847 /nfs/dbraw/zinc/71/98/47/556719847.db2.gz SSFGQCRZUFDDEM-ZUGOVCDKSA-N 1 1 425.569 5.241 50 30 biogenic IKEAMO COc1c2c(cc3c1[C@@H](CC(=O)/C(C)=C/[C@H]1C(C)=CCCC1(C)C)[N@@H+](C)CC3)OCO2 ZINC000033887130 556719849 /nfs/dbraw/zinc/71/98/49/556719849.db2.gz SSFGQCRZUFDDEM-ZUGOVCDKSA-N 1 1 425.569 5.241 50 30 biogenic IKEAMO N#Cc1nc(/C=C/c2ccccc2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000013758166 556727637 /nfs/dbraw/zinc/72/76/37/556727637.db2.gz PBPZPECVMADTSF-WUKNDPDISA-N 1 1 446.554 5.628 50 30 IKEAMO Brc1cccc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000019848778 556930474 /nfs/dbraw/zinc/93/04/74/556930474.db2.gz HYATVAXGRXVDKZ-LGUFXXKBSA-N 1 1 434.381 5.190 50 30 IKEAMO C/C(=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 ZINC000019850197 556930538 /nfs/dbraw/zinc/93/05/38/556930538.db2.gz HNMUYMVHDZBDQL-OOAXWGSJSA-N 1 1 448.408 5.580 50 30 IKEAMO CCOc1ccc(NC(NC(=O)C2CCCCC2)=[NH+]CCc2c[nH]c3ccccc23)cc1 ZINC000032943120 557017386 /nfs/dbraw/zinc/01/73/86/557017386.db2.gz HMLNMXGJPHIVKH-UHFFFAOYSA-N 1 1 432.568 5.274 50 30 IKEAMO N#Cc1c(NC(=O)c2cc(Cl)cc(Cl)c2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153751 557028860 /nfs/dbraw/zinc/02/88/60/557028860.db2.gz MLXLPJXXLUWVKC-UHFFFAOYSA-N 1 1 442.371 5.737 50 30 IKEAMO N#Cc1c(NC(=O)c2cc(Cl)cc(Cl)c2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153751 557028862 /nfs/dbraw/zinc/02/88/62/557028862.db2.gz MLXLPJXXLUWVKC-UHFFFAOYSA-N 1 1 442.371 5.737 50 30 IKEAMO N#Cc1nc(/C=C/c2ccccc2)oc1NC[C@H](c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000606422433 557125032 /nfs/dbraw/zinc/12/50/32/557125032.db2.gz FIAPKYDADLZZIE-VTJDKEBTSA-N 1 1 432.955 6.009 50 30 IKEAMO Cc1ccc(N2C(=O)C(C)(C)[C@@H]([NH+]3CCSCC3)/C2=N\c2ccc(Cl)cc2)cc1 ZINC000015729244 568813257 /nfs/dbraw/zinc/81/32/57/568813257.db2.gz DUBYTXIGAVLKOF-MEQARESCSA-N 1 1 428.001 5.169 50 30 IKEAMO Cc1ccc(N2C(=O)C(C)(C)[C@H]([NH+]3CCSCC3)/C2=N\c2ccc(Cl)cc2)cc1 ZINC000015729245 568813355 /nfs/dbraw/zinc/81/33/55/568813355.db2.gz DUBYTXIGAVLKOF-YXQDFNCHSA-N 1 1 428.001 5.169 50 30 IKEAMO CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/c2ccc(Cl)cc2)[C@@H]1[NH+]1CCCCC1 ZINC000015861689 568848478 /nfs/dbraw/zinc/84/84/78/568848478.db2.gz YZGHLHQOKHHFJC-SLYKPICWSA-N 1 1 437.012 5.970 50 30 IKEAMO COc1c2c(cc3c1[C@H](C/C(=N/O)C(CC=C(C)C)CC=C(C)C)[N@@H+](C)CC3)OCO2 ZINC000006262261 568881246 /nfs/dbraw/zinc/88/12/46/568881246.db2.gz DXIVGIUXGUGYMH-JDFKBJJRSA-N 1 1 428.573 5.502 50 30 IKEAMO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc([NH+](CC)CC)cc1 ZINC000006783354 569287800 /nfs/dbraw/zinc/28/78/00/569287800.db2.gz FVHTXFRNIZYBKQ-UHFFFAOYSA-N 1 1 425.580 6.600 50 30 IKEAMO Cc1ccc(/N=C2/c3ccccc3N(C[N@@H+]3CC[C@@H](c4ccccc4)C3)C2=O)cc1Cl ZINC000014943705 569316273 /nfs/dbraw/zinc/31/62/73/569316273.db2.gz YJUSQGMRFGOKHB-DQQTXVFNSA-N 1 1 429.951 5.563 50 30 IKEAMO Cc1ccc(/N=C2/c3ccccc3N(C[N@H+]3CC[C@@H](c4ccccc4)C3)C2=O)cc1Cl ZINC000014943705 569316274 /nfs/dbraw/zinc/31/62/74/569316274.db2.gz YJUSQGMRFGOKHB-DQQTXVFNSA-N 1 1 429.951 5.563 50 30 IKEAMO O[C@](C#CC[N@H+]1CC[C@H](c2ccccc2)C1)(c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000096194497 569386319 /nfs/dbraw/zinc/38/63/19/569386319.db2.gz ZIVDJFZROQALFF-BHDXBOSCSA-N 1 1 443.590 6.082 50 30 IKEAMO COc1cc(C=NN2CC[NH+](Cc3ccc(C)cc3C)CC2)ccc1OCc1ccccc1 ZINC000254772125 569440296 /nfs/dbraw/zinc/44/02/96/569440296.db2.gz SOBZMVGVFNGCRI-UHFFFAOYSA-N 1 1 443.591 5.043 50 30 IKEAMO Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2cccs2)c1C#N ZINC000008936456 569488001 /nfs/dbraw/zinc/48/80/01/569488001.db2.gz ACGLIPLICULNBP-OAQYLSRUSA-N 1 1 436.556 5.001 50 30 IKEAMO Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2cccs2)c1C#N ZINC000008936456 569488002 /nfs/dbraw/zinc/48/80/02/569488002.db2.gz ACGLIPLICULNBP-OAQYLSRUSA-N 1 1 436.556 5.001 50 30 IKEAMO C[N@H+](Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N)[C@@H]1CCCc2ccccc21 ZINC000009499138 569541419 /nfs/dbraw/zinc/54/14/19/569541419.db2.gz UHDLVPVHQBJGHS-JOCHJYFZSA-N 1 1 440.572 5.158 50 30 IKEAMO C[N@@H+](Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N)[C@@H]1CCCc2ccccc21 ZINC000009499138 569541420 /nfs/dbraw/zinc/54/14/20/569541420.db2.gz UHDLVPVHQBJGHS-JOCHJYFZSA-N 1 1 440.572 5.158 50 30 IKEAMO