smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+](C)C(c2ccccc2)c2ccccc2)c1C#N ZINC000012800518 195138965 /nfs/dbraw/zinc/13/89/65/195138965.db2.gz CUBQMSHCQXSHSZ-UHFFFAOYSA-N 1 1 452.558 5.278 50 30 JKEAMO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](C)C(c2ccccc2)c2ccccc2)c1C#N ZINC000012800518 195138968 /nfs/dbraw/zinc/13/89/68/195138968.db2.gz CUBQMSHCQXSHSZ-UHFFFAOYSA-N 1 1 452.558 5.278 50 30 JKEAMO CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000059415307 195399357 /nfs/dbraw/zinc/39/93/57/195399357.db2.gz GCGPCCBFTOUOSH-AKLWJSIYSA-N 1 1 468.770 7.802 50 30 biogenic JKEAMO CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#CC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000059415307 195399361 /nfs/dbraw/zinc/39/93/61/195399361.db2.gz GCGPCCBFTOUOSH-AKLWJSIYSA-N 1 1 468.770 7.802 50 30 biogenic JKEAMO C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N@H+](CCc1ccccc1)C3 ZINC000020058000 518625791 /nfs/dbraw/zinc/62/57/91/518625791.db2.gz AOMAWGUWYVBQMC-UHFFFAOYSA-N 1 1 473.667 5.716 50 30 JKEAMO C=C(C)c1cccc(C(C)(C)NC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022535754 518646144 /nfs/dbraw/zinc/64/61/44/518646144.db2.gz FQMDMAOVIJRYDE-UHFFFAOYSA-N 1 1 453.630 6.072 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036302682 518715068 /nfs/dbraw/zinc/71/50/68/518715068.db2.gz VZMSUCHZXPOTSU-JOCHJYFZSA-N 1 1 485.575 5.281 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036302682 518715074 /nfs/dbraw/zinc/71/50/74/518715074.db2.gz VZMSUCHZXPOTSU-JOCHJYFZSA-N 1 1 485.575 5.281 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000036342103 518715648 /nfs/dbraw/zinc/71/56/48/518715648.db2.gz SOBKULMCNSWPRB-AOYPEHQESA-N 1 1 479.596 5.420 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000036342103 518715652 /nfs/dbraw/zinc/71/56/52/518715652.db2.gz SOBKULMCNSWPRB-AOYPEHQESA-N 1 1 479.596 5.420 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC(C)C ZINC000036305287 518716283 /nfs/dbraw/zinc/71/62/83/518716283.db2.gz KFMMSYQWQCRAJZ-HSZRJFAPSA-N 1 1 463.622 5.673 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CC1 ZINC000036305226 518716376 /nfs/dbraw/zinc/71/63/76/518716376.db2.gz KNDCFMSEBVRSTI-HSZRJFAPSA-N 1 1 466.025 6.072 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036305045 518716723 /nfs/dbraw/zinc/71/67/23/518716723.db2.gz GTBIMFHZBHRHCH-JOCHJYFZSA-N 1 1 466.025 6.072 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036305643 518716886 /nfs/dbraw/zinc/71/68/86/518716886.db2.gz JXXXUSXVVSWAAX-HSZRJFAPSA-N 1 1 461.606 5.427 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036307848 518716953 /nfs/dbraw/zinc/71/69/53/518716953.db2.gz BHYQFHGTPIKQBS-HSZRJFAPSA-N 1 1 481.612 5.703 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036307848 518716956 /nfs/dbraw/zinc/71/69/56/518716956.db2.gz BHYQFHGTPIKQBS-HSZRJFAPSA-N 1 1 481.612 5.703 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H]1CCCO1 ZINC000036302236 518718059 /nfs/dbraw/zinc/71/80/59/518718059.db2.gz OEUWUHMNBXLHFO-RPBOFIJWSA-N 1 1 491.632 5.290 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H]1CCCO1 ZINC000036302236 518718068 /nfs/dbraw/zinc/71/80/68/518718068.db2.gz OEUWUHMNBXLHFO-RPBOFIJWSA-N 1 1 491.632 5.290 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@H]1CCCO1 ZINC000036302239 518718187 /nfs/dbraw/zinc/71/81/87/518718187.db2.gz OEUWUHMNBXLHFO-JWQCQUIFSA-N 1 1 491.632 5.290 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@H]1CCCO1 ZINC000036302239 518718192 /nfs/dbraw/zinc/71/81/92/518718192.db2.gz OEUWUHMNBXLHFO-JWQCQUIFSA-N 1 1 491.632 5.290 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)C[C@H]1CCCO1 ZINC000036303546 518719113 /nfs/dbraw/zinc/71/91/13/518719113.db2.gz AOLKGHMBDHOWET-DNQXCXABSA-N 1 1 496.051 5.935 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)C[C@H]1CCCO1 ZINC000036303546 518719119 /nfs/dbraw/zinc/71/91/19/518719119.db2.gz AOLKGHMBDHOWET-DNQXCXABSA-N 1 1 496.051 5.935 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)Cc1ccccc1 ZINC000036304430 518719242 /nfs/dbraw/zinc/71/92/42/518719242.db2.gz ALMCKPZMELZTAM-HHHXNRCGSA-N 1 1 497.639 6.311 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)Cc1ccccc1 ZINC000036304430 518719250 /nfs/dbraw/zinc/71/92/50/518719250.db2.gz ALMCKPZMELZTAM-HHHXNRCGSA-N 1 1 497.639 6.311 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC ZINC000036301877 518724048 /nfs/dbraw/zinc/72/40/48/518724048.db2.gz GJFZVYDZAOBUJP-QHCPKHFHSA-N 1 1 484.040 6.174 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC(C)C ZINC000036305290 518725710 /nfs/dbraw/zinc/72/57/10/518725710.db2.gz KFMMSYQWQCRAJZ-QHCPKHFHSA-N 1 1 463.622 5.673 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)CC(C)C ZINC000036304306 518726403 /nfs/dbraw/zinc/72/64/03/518726403.db2.gz DIFZQNXGSABVKQ-DEOSSOPVSA-N 1 1 463.622 5.767 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CC1 ZINC000036303604 518726538 /nfs/dbraw/zinc/72/65/38/518726538.db2.gz KFBINSFYIFYLNR-QHCPKHFHSA-N 1 1 466.025 6.166 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036307905 518986038 /nfs/dbraw/zinc/98/60/38/518986038.db2.gz IGXZCSJDKBEPIT-QHCPKHFHSA-N 1 1 479.596 5.455 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036307905 518986042 /nfs/dbraw/zinc/98/60/42/518986042.db2.gz IGXZCSJDKBEPIT-QHCPKHFHSA-N 1 1 479.596 5.455 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C(C)C ZINC000036303716 518986563 /nfs/dbraw/zinc/98/65/63/518986563.db2.gz CETYOGVNUMBSKR-QHCPKHFHSA-N 1 1 470.013 5.400 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307516 518987892 /nfs/dbraw/zinc/98/78/92/518987892.db2.gz CHVVGGHTTUIBSC-QHCPKHFHSA-N 1 1 491.563 5.177 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307516 518987900 /nfs/dbraw/zinc/98/79/00/518987900.db2.gz CHVVGGHTTUIBSC-QHCPKHFHSA-N 1 1 491.563 5.177 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036302401 518993784 /nfs/dbraw/zinc/99/37/84/518993784.db2.gz DXPGASFKXLVMEY-XMMPIXPASA-N 1 1 479.621 5.003 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036307908 518993846 /nfs/dbraw/zinc/99/38/46/518993846.db2.gz IGXZCSJDKBEPIT-HSZRJFAPSA-N 1 1 479.596 5.455 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036307908 518993860 /nfs/dbraw/zinc/99/38/60/518993860.db2.gz IGXZCSJDKBEPIT-HSZRJFAPSA-N 1 1 479.596 5.455 50 30 JKEAMO C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[N@H+](Cc1ccccc1)C3 ZINC000020841184 519082985 /nfs/dbraw/zinc/08/29/85/519082985.db2.gz BUWWARPNWTVUQH-UHFFFAOYSA-N 1 1 475.639 5.292 50 30 JKEAMO C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000020841184 519082992 /nfs/dbraw/zinc/08/29/92/519082992.db2.gz BUWWARPNWTVUQH-UHFFFAOYSA-N 1 1 475.639 5.292 50 30 JKEAMO C=CCn1c(=O)c2c3c(sc2nc1SCc1ccccc1)C[N@@H+](Cc1ccccc1)CC3 ZINC000020814301 519159928 /nfs/dbraw/zinc/15/99/28/519159928.db2.gz BIVYHNNORCAXSG-UHFFFAOYSA-N 1 1 459.640 5.495 50 30 JKEAMO C=CCn1c(=O)c2c3c(sc2nc1SCc1ccccc1)C[N@H+](Cc1ccccc1)CC3 ZINC000020814301 519159931 /nfs/dbraw/zinc/15/99/31/519159931.db2.gz BIVYHNNORCAXSG-UHFFFAOYSA-N 1 1 459.640 5.495 50 30 JKEAMO C=C[C@@](C)(O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC ZINC000036308759 519298068 /nfs/dbraw/zinc/29/80/68/519298068.db2.gz BCLGMOJOWSTMCM-MUUNZHRXSA-N 1 1 479.621 5.393 50 30 JKEAMO C=C[C@](C)(O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036308789 519305216 /nfs/dbraw/zinc/30/52/16/519305216.db2.gz LZTHAGFGMONULB-SANMLTNESA-N 1 1 451.998 5.682 50 30 JKEAMO COc1c2c(cc3c1[C@H](C/C(=N/O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)[N@@H+](C)CC3)OCO2 ZINC000020411362 521890764 /nfs/dbraw/zinc/89/07/64/521890764.db2.gz COTWGGIERJHNGH-PILYFZOFSA-N 1 1 478.633 5.743 50 30 biogenic JKEAMO CN1CCc2c(C#N)c(N=CC3=CC(=[NH+]Nc4cccc(Br)c4)C=CC3=O)sc2C1 ZINC000009934827 523994699 /nfs/dbraw/zinc/99/46/99/523994699.db2.gz UFQLLTIARFKBJG-YPAHDUIOSA-N 1 1 480.391 6.242 50 30 JKEAMO Cc1cccc(N2CCN(c3c(CCC(C)C)c(C)c(C#N)c4nc5ccccc5n43)CC2)[nH+]1 ZINC000009086095 524559980 /nfs/dbraw/zinc/55/99/80/524559980.db2.gz OBNRIMZDXFANID-UHFFFAOYSA-N 1 1 452.606 5.286 50 30 JKEAMO N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020440611 526785893 /nfs/dbraw/zinc/78/58/93/526785893.db2.gz DQUOIHKMGRCZEV-UHFFFAOYSA-N 1 1 465.513 5.033 50 30 JKEAMO [NH2+]=C(NOC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1ccc(C(F)(F)F)cc1 ZINC000012340312 526804905 /nfs/dbraw/zinc/80/49/05/526804905.db2.gz OFEXRZFMVOLVSS-UHFFFAOYSA-N 1 1 476.764 5.041 50 30 JKEAMO COc1ccc(CC[N@@H+](C)CCC[C@](C#N)(c2ccccc2Br)C(C)C)cc1OC ZINC000001552220 553977939 /nfs/dbraw/zinc/97/79/39/553977939.db2.gz KXOBUGZMWSPKEA-RUZDIDTESA-N 1 1 473.455 5.838 50 30 in-vitro JKEAMO N#Cc1c2c(c(NCCc3ccccc3)nc1N1CCCCC1)C[N@@H+](Cc1ccccc1)CC2 ZINC000002294911 554137178 /nfs/dbraw/zinc/13/71/78/554137178.db2.gz OJSOFCFHLZOJIT-UHFFFAOYSA-N 1 1 451.618 5.156 50 30 JKEAMO N#Cc1c2c(c(NCCc3ccccc3)nc1N1CCCCC1)C[N@H+](Cc1ccccc1)CC2 ZINC000002294911 554137181 /nfs/dbraw/zinc/13/71/81/554137181.db2.gz OJSOFCFHLZOJIT-UHFFFAOYSA-N 1 1 451.618 5.156 50 30 JKEAMO CCCCCCCCCC(=O)O[C@H](C)C[N@@H+](C)CC/C=C1/c2ccccc2CSc2ccccc21 ZINC000008386104 554569149 /nfs/dbraw/zinc/56/91/49/554569149.db2.gz QWHXCAADHKWWPH-GZSUAHBPSA-N 1 1 493.757 8.118 50 30 JKEAMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc21 ZINC000008452207 554598197 /nfs/dbraw/zinc/59/81/97/554598197.db2.gz WZTSLYRAKJXSPS-ZCNUGWLYSA-N 1 1 484.640 6.335 50 30 JKEAMO C[NH+]1CCN(c2nc(-c3cccc(C(F)(F)F)c3)cc(-c3ccc(Cl)cc3Cl)c2C#N)CC1 ZINC000008762224 554661908 /nfs/dbraw/zinc/66/19/08/554661908.db2.gz XBTFUJSCSCUYHW-UHFFFAOYSA-N 1 1 491.344 6.365 50 30 JKEAMO O=C1C=CC(=[NH+]Nc2cccc(Br)c2)C=C1C=Nc1ccc(-c2nc3ncccc3o2)cc1 ZINC000008935283 554830044 /nfs/dbraw/zinc/83/00/44/554830044.db2.gz RKQAEKDIADLGPM-PDUDLSLDSA-N 1 1 498.340 7.524 50 30 JKEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3ccc(Cl)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000019852665 555511884 /nfs/dbraw/zinc/51/18/84/555511884.db2.gz VXXCJOYGMXHHLP-UHFFFAOYSA-N 1 1 455.008 5.054 50 30 JKEAMO C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@H+](Cc1ccccc1)C3 ZINC000013756235 555610676 /nfs/dbraw/zinc/61/06/76/555610676.db2.gz MMCPCDAIEUKEBU-UHFFFAOYSA-N 1 1 459.640 5.592 50 30 JKEAMO C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000013756235 555610680 /nfs/dbraw/zinc/61/06/80/555610680.db2.gz MMCPCDAIEUKEBU-UHFFFAOYSA-N 1 1 459.640 5.592 50 30 JKEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3c(Cl)cccc3Cl)c(C#N)c(-c3ccsc3)c2C1 ZINC000020102113 555634575 /nfs/dbraw/zinc/63/45/75/555634575.db2.gz GHVQBVPJJJIAOE-UHFFFAOYSA-N 1 1 489.453 5.707 50 30 JKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@H]12 ZINC000020113783 555651440 /nfs/dbraw/zinc/65/14/40/555651440.db2.gz VZJTZHOUQBRIEP-KPQZKUMQSA-N 1 1 484.684 5.708 50 30 biogenic JKEAMO Cc1ccc2nc(-c3ccc(C)c(N=CC4=CC(=[NH+]Nc5ccc(Cl)cc5)C=CC4=O)c3)oc2c1 ZINC000013943522 555654756 /nfs/dbraw/zinc/65/47/56/555654756.db2.gz ZUAIRPMTJHRCEI-ZWBTVFMKSA-N 1 1 480.955 8.637 50 30 JKEAMO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1CCC(C)C ZINC000020129788 555655448 /nfs/dbraw/zinc/65/54/48/555655448.db2.gz XRRJOOWNRPCKLT-UHFFFAOYSA-N 1 1 486.063 6.232 50 30 JKEAMO CCOc1ccc(-c2nc3cc(N=CC4=CC(=[NH+]Nc5ccc(Cl)cc5)C=CC4=O)ccc3o2)cc1 ZINC000027475253 556280037 /nfs/dbraw/zinc/28/00/37/556280037.db2.gz MRXXIWDMJDWXIQ-GKSAIUDZSA-N 1 1 496.954 8.419 50 30 JKEAMO CCCCCCc1cccc(/C(C)=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000019626183 556358593 /nfs/dbraw/zinc/35/85/93/556358593.db2.gz ZFJDXCDUBYKFPR-HMZBKAONSA-N 1 1 453.674 6.941 50 30 JKEAMO CCCCCCCCCCCCCC(=O)Nc1sc2c(c1C#N)CC[N@@H+](Cc1ccccc1)C2 ZINC000008445944 569590643 /nfs/dbraw/zinc/59/06/43/569590643.db2.gz UNGKKAWKMNESOM-UHFFFAOYSA-N 1 1 479.734 7.818 50 30 JKEAMO CCCCCCCCCCCCCC(=O)Nc1sc2c(c1C#N)CC[N@H+](Cc1ccccc1)C2 ZINC000008445944 569590644 /nfs/dbraw/zinc/59/06/44/569590644.db2.gz UNGKKAWKMNESOM-UHFFFAOYSA-N 1 1 479.734 7.818 50 30 JKEAMO CCCCCCCCCCCC(=O)Nc1sc2c(c1C#N)CC[N@@H+](Cc1ccccc1)C2 ZINC000008445948 569590713 /nfs/dbraw/zinc/59/07/13/569590713.db2.gz ZUDUPSGUKCFOLW-UHFFFAOYSA-N 1 1 451.680 7.037 50 30 JKEAMO CCCCCCCCCCCC(=O)Nc1sc2c(c1C#N)CC[N@H+](Cc1ccccc1)C2 ZINC000008445948 569590714 /nfs/dbraw/zinc/59/07/14/569590714.db2.gz ZUDUPSGUKCFOLW-UHFFFAOYSA-N 1 1 451.680 7.037 50 30 JKEAMO N#Cc1c2c(sc1NC(=O)CC[N@@H+]1CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C1)CCCCC2 ZINC000062589963 569612236 /nfs/dbraw/zinc/61/22/36/569612236.db2.gz GDAGOWCFOSXGAM-SFHVURJKSA-N 1 1 493.608 5.286 50 30 JKEAMO [NH2+]=C(NOC(=O)c1cccc(Br)c1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 ZINC000033739864 569633007 /nfs/dbraw/zinc/63/30/07/569633007.db2.gz JTYSXWFDFKTDLR-UHFFFAOYSA-N 1 1 480.240 5.133 50 30 JKEAMO CC(C)(C)c1ccc(C(=O)ONC(=[NH2+])c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 ZINC000033958062 569639421 /nfs/dbraw/zinc/63/94/21/569639421.db2.gz NMYGKNMYEZUPGX-UHFFFAOYSA-N 1 1 491.897 6.321 50 30 JKEAMO C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1ccccc1)[N@H+](Cc1cccc(C)c1)CC2 ZINC000034671757 569640953 /nfs/dbraw/zinc/64/09/53/569640953.db2.gz VLEBNTGUJFPQII-WDYNHAJCSA-N 1 1 454.614 5.602 50 30 JKEAMO CC(=O)C(N=Nc1ccc(N=Nc2cccc([N+](C)(C)C)c2)c(C)c1)C(=O)Nc1ccccc1 ZINC000035073793 569674235 /nfs/dbraw/zinc/67/42/35/569674235.db2.gz MZKGJNNLYIRFNN-UHFFFAOYSA-O 1 1 457.558 5.603 50 30 JKEAMO N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000035671648 569706225 /nfs/dbraw/zinc/70/62/25/569706225.db2.gz ZOHAOMNRJWVCEW-OAQYLSRUSA-N 1 1 457.361 5.681 50 30 JKEAMO COc1ccc(OC)c([C@@H](CNc2oc(COc3ccccc3C)nc2C#N)[NH+]2CCCCC2)c1 ZINC000035671820 569706377 /nfs/dbraw/zinc/70/63/77/569706377.db2.gz URQUCWGIZZDJII-HSZRJFAPSA-N 1 1 476.577 5.090 50 30 JKEAMO N#Cc1cccc(C[N@@H+](Cc2cccn2Cc2cccc(C(F)(F)F)c2)CC2CCCCC2)c1 ZINC000035841229 569713976 /nfs/dbraw/zinc/71/39/76/569713976.db2.gz ZNGUCUNNCSIXIQ-UHFFFAOYSA-N 1 1 465.563 7.009 50 30 JKEAMO FC(F)(F)c1cc(NC=CC=[NH+]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000100388037 569758564 /nfs/dbraw/zinc/75/85/64/569758564.db2.gz YRUIBEKLLDGFKP-ARQDNKCWSA-N 1 1 494.279 8.090 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1 ZINC000036301841 569759321 /nfs/dbraw/zinc/75/93/21/569759321.db2.gz MOKVHVVCMULVFC-DEOSSOPVSA-N 1 1 482.024 5.402 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC(C)C ZINC000036316239 569762388 /nfs/dbraw/zinc/76/23/88/569762388.db2.gz WREKVHNGPKHFLL-XMMPIXPASA-N 1 1 463.622 5.249 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316246 569762418 /nfs/dbraw/zinc/76/24/18/569762418.db2.gz UVUKPGFKJHICHR-HHHXNRCGSA-N 1 1 481.640 6.556 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316246 569762420 /nfs/dbraw/zinc/76/24/20/569762420.db2.gz UVUKPGFKJHICHR-HHHXNRCGSA-N 1 1 481.640 6.556 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1 ZINC000036316335 569762583 /nfs/dbraw/zinc/76/25/83/569762583.db2.gz PLYVXFFSCDNFRY-XMMPIXPASA-N 1 1 461.606 5.003 50 30 JKEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316252 569762600 /nfs/dbraw/zinc/76/26/00/569762600.db2.gz KGWJZWRZLJXCAK-MHZLTWQESA-N 1 1 495.623 5.240 50 30 JKEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316252 569762601 /nfs/dbraw/zinc/76/26/01/569762601.db2.gz KGWJZWRZLJXCAK-MHZLTWQESA-N 1 1 495.623 5.240 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036316357 569762854 /nfs/dbraw/zinc/76/28/54/569762854.db2.gz BFXSDVONWIPWTC-XMMPIXPASA-N 1 1 493.648 5.257 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316428 569763037 /nfs/dbraw/zinc/76/30/37/569763037.db2.gz JOGVVFOWUPDWMD-HSZRJFAPSA-N 1 1 463.622 5.775 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)C(C)C ZINC000036316464 569763112 /nfs/dbraw/zinc/76/31/12/569763112.db2.gz LWXBOATZVQODAX-QFIPXVFZSA-N 1 1 467.585 5.140 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316433 569763139 /nfs/dbraw/zinc/76/31/39/569763139.db2.gz PNQDXERWEDBYMW-HSZRJFAPSA-N 1 1 479.621 5.011 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036316509 569763200 /nfs/dbraw/zinc/76/32/00/569763200.db2.gz MDHSPDVVAVARNI-QHCPKHFHSA-N 1 1 451.586 5.905 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)CC(C)C ZINC000036341951 569765040 /nfs/dbraw/zinc/76/50/40/569765040.db2.gz HWMRWONEGUGLAA-XMMPIXPASA-N 1 1 484.040 5.648 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036345814 569768181 /nfs/dbraw/zinc/76/81/81/569768181.db2.gz BVJKDPGECPFZEW-HSZRJFAPSA-N 1 1 467.585 5.140 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)[C@H](C)CC ZINC000036345825 569768512 /nfs/dbraw/zinc/76/85/12/569768512.db2.gz BKIZMYYDSXPPMM-RDGATRHJSA-N 1 1 463.622 5.445 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC(C)C ZINC000036345843 569768518 /nfs/dbraw/zinc/76/85/18/569768518.db2.gz OILPISZSJXKYQT-VWLOTQADSA-N 1 1 463.622 5.303 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C ZINC000036346129 569769104 /nfs/dbraw/zinc/76/91/04/569769104.db2.gz HBPAZHVJTPBGAD-VWLOTQADSA-N 1 1 463.622 5.303 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC(C)C ZINC000036346231 569769359 /nfs/dbraw/zinc/76/93/59/569769359.db2.gz VPZMRKFNQTUOGO-DEOSSOPVSA-N 1 1 467.585 5.134 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346641 569770291 /nfs/dbraw/zinc/77/02/91/569770291.db2.gz STDOFURREPTDOW-QHCPKHFHSA-N 1 1 471.548 5.025 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F ZINC000036346602 569770324 /nfs/dbraw/zinc/77/03/24/569770324.db2.gz FAWQGKTYYCKDCJ-QFIPXVFZSA-N 1 1 455.549 5.790 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F ZINC000036346601 569770345 /nfs/dbraw/zinc/77/03/45/569770345.db2.gz FAWQGKTYYCKDCJ-JOCHJYFZSA-N 1 1 455.549 5.790 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346659 569770357 /nfs/dbraw/zinc/77/03/57/569770357.db2.gz QCDHXDRCFHDRGQ-HSZRJFAPSA-N 1 1 455.549 5.790 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)Cc1ccccc1 ZINC000036346801 569770756 /nfs/dbraw/zinc/77/07/56/569770756.db2.gz KIOBHJNAIRUJRL-MHZLTWQESA-N 1 1 497.639 5.754 50 30 JKEAMO C=C[C@](C)(O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)CC1CC1 ZINC000036346830 569770998 /nfs/dbraw/zinc/77/09/98/569770998.db2.gz BSZDZANOMNILEZ-LJAQVGFWSA-N 1 1 475.633 5.946 50 30 JKEAMO C=C[C@@](C)(O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)CC1CC1 ZINC000036346829 569771049 /nfs/dbraw/zinc/77/10/49/569771049.db2.gz BSZDZANOMNILEZ-GDLZYMKVSA-N 1 1 475.633 5.946 50 30 JKEAMO Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CC[NH+](Cc5ccccc5)CC4)o3)o2)c1 ZINC000039404130 569809724 /nfs/dbraw/zinc/80/97/24/569809724.db2.gz KQHTWTLBKMOLRF-UHFFFAOYSA-N 1 1 454.530 5.016 50 30 JKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)CC1 ZINC000102996071 569831023 /nfs/dbraw/zinc/83/10/23/569831023.db2.gz RJDXHXCBFJATMQ-NDEPHWFRSA-N 1 1 481.706 5.117 50 30 JKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)CC1 ZINC000102996071 569831025 /nfs/dbraw/zinc/83/10/25/569831025.db2.gz RJDXHXCBFJATMQ-NDEPHWFRSA-N 1 1 481.706 5.117 50 30 JKEAMO CCCCCCCCCC(=O)O[C@H](C)C[N@@H+](C)CC/C=C1\c2ccccc2CSc2ccccc21 ZINC000104444047 569845761 /nfs/dbraw/zinc/84/57/61/569845761.db2.gz QWHXCAADHKWWPH-GQUZIAHASA-N 1 1 493.757 8.118 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](C)CC ZINC000105003368 569849488 /nfs/dbraw/zinc/84/94/88/569849488.db2.gz QYMFONQOIIXRFD-JJTGBXKASA-N 1 1 484.706 5.237 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)[C@H](C)CC ZINC000105008581 569850276 /nfs/dbraw/zinc/85/02/76/569850276.db2.gz XKXQYDCZFGBMKE-HYBUGGRVSA-N 1 1 467.585 5.276 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000105013715 569851163 /nfs/dbraw/zinc/85/11/63/569851163.db2.gz CVOJLPZAEMACGD-AHWVRZQESA-N 1 1 479.596 5.420 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000105013715 569851164 /nfs/dbraw/zinc/85/11/64/569851164.db2.gz CVOJLPZAEMACGD-AHWVRZQESA-N 1 1 479.596 5.420 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@@H](C)CC ZINC000169677804 569868891 /nfs/dbraw/zinc/86/88/91/569868891.db2.gz ARJWQCZCNHADFZ-XUZZJYLKSA-N 1 1 479.621 5.146 50 30 JKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCC[C@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@@H]12 ZINC000217499571 569880128 /nfs/dbraw/zinc/88/01/28/569880128.db2.gz XLALVLYSXISYON-SFYPHWOPSA-N 1 1 485.668 5.701 50 30 biogenic JKEAMO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](C)CC ZINC000245328859 570066053 /nfs/dbraw/zinc/06/60/53/570066053.db2.gz QFMIYLVAGWCURM-JLRUASKGSA-N 1 1 488.669 5.067 50 30 JKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)C[C@H]1C ZINC000253388985 570095600 /nfs/dbraw/zinc/09/56/00/570095600.db2.gz OMXIYOJTMCHYKP-RNWIMVQKSA-N 1 1 495.733 5.506 50 30 JKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)C[C@H]1C ZINC000253388985 570095601 /nfs/dbraw/zinc/09/56/01/570095601.db2.gz OMXIYOJTMCHYKP-RNWIMVQKSA-N 1 1 495.733 5.506 50 30 JKEAMO CCCCN1c2ccccc2N=C2C1=C/C(=[NH+]\[C@@H](C)C13CC4CC(CC(C4)C1)C3)N(C)N2CCCC ZINC000334159099 570184507 /nfs/dbraw/zinc/18/45/07/570184507.db2.gz MWJUNUTXACEMQA-RDAMLITRSA-N 1 1 487.736 7.187 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523750904 /nfs/dbraw/zinc/75/09/04/523750904.db2.gz POAXULJIJRGNEP-QFIPXVFZSA-N 1 1 489.023 5.549 50 30 JKEAMO C[NH+]1CCN([C@@H]2/C(=N\C3CCCCC3)N(c3cccc(C(F)(F)F)c3)C(=S)C2(C)C)CC1 ZINC000022938525 523918816 /nfs/dbraw/zinc/91/88/16/523918816.db2.gz FWKMXMYXNDHVQS-VKLVRSFNSA-N 1 1 466.617 5.226 50 30 JKEAMO COc1ccc(CC[N@@H+](C)CCC[C@@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC ZINC000003870325 523939061 /nfs/dbraw/zinc/93/90/61/523939061.db2.gz XQLWNAFCTODIRK-NDEPHWFRSA-N 1 1 484.637 5.102 50 30 investigational JKEAMO COC(=O)c1c(N=CC2=CC(=[NH+]Nc3ccc(C)c(C)c3)C=CC2=O)sc2c1CC[C@@H](C)C2 ZINC000009934833 524023545 /nfs/dbraw/zinc/02/35/45/524023545.db2.gz GJNWAOYHRRJALR-OSGRNGKRSA-N 1 1 461.587 7.148 50 30 JKEAMO COC(=O)c1c(N=CC2=CC(=[NH+]Nc3ccc(C)c(C)c3)C=CC2=O)sc2c1CC[C@H](C)C2 ZINC000009934834 524024120 /nfs/dbraw/zinc/02/41/20/524024120.db2.gz GJNWAOYHRRJALR-FCCGJHNASA-N 1 1 461.587 7.148 50 30 JKEAMO COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)ONC(=[NH2+])c2ccc(C(C)(C)C)cc2)cc1 ZINC000012339345 524994802 /nfs/dbraw/zinc/99/48/02/524994802.db2.gz PFRCZPYGJQKXKN-UHFFFAOYSA-N 1 1 463.490 5.171 50 30 JKEAMO Cc1c(C#N)c2nc3ccccc3n2c(NCCC[NH+]2CCOCC2)c1Cc1ccc(Cl)cc1 ZINC000020477319 525532220 /nfs/dbraw/zinc/53/22/20/525532220.db2.gz MQQHVNPSONCQKY-UHFFFAOYSA-N 1 1 474.008 5.046 50 30 JKEAMO Cc1c(C#N)c2nc3ccccc3n2c(NCCC[NH+]2CCOCC2)c1Cc1ccccc1Cl ZINC000020462272 525532705 /nfs/dbraw/zinc/53/27/05/525532705.db2.gz SDQYOQVHLFYHFC-UHFFFAOYSA-N 1 1 474.008 5.046 50 30 JKEAMO O=C1C=CC(=[NH+]Nc2cccc(Br)c2)C=C1C=Nc1ccc2c(c1)oc1ccccc12 ZINC000009280151 526342544 /nfs/dbraw/zinc/34/25/44/526342544.db2.gz JVUINQNYDRQPEN-AYLZGIOVSA-N 1 1 470.326 8.220 50 30 JKEAMO [NH2+]=C(NOC(=O)Nc1ccccc1)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000012369824 526803550 /nfs/dbraw/zinc/80/35/50/526803550.db2.gz VBQACTCOQLWLDZ-UHFFFAOYSA-N 1 1 464.831 5.202 50 30 JKEAMO [NH2+]=C(NOC(=O)c1ccccc1F)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000008626674 526810688 /nfs/dbraw/zinc/81/06/88/526810688.db2.gz IMPOTCTVOFDCAC-UHFFFAOYSA-N 1 1 463.343 5.022 50 30 JKEAMO CCCC[N@@H+](C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000008430790 554583917 /nfs/dbraw/zinc/58/39/17/554583917.db2.gz IPZJMNOCGXFENG-YDYPUGOESA-N 1 1 469.423 5.393 50 30 aggregator JKEAMO COc1ccc(OC)c([C@H]2[NH+]=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000019890908 555530192 /nfs/dbraw/zinc/53/01/92/555530192.db2.gz PSYKUQJDMPDXNT-JOCHJYFZSA-N 1 1 462.575 5.069 50 30 JKEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3nc4ccccc4s3)c(C#N)c(-c3cccs3)c2C1 ZINC000013739175 555606459 /nfs/dbraw/zinc/60/64/59/555606459.db2.gz XEUWTQYHIYTKDA-UHFFFAOYSA-N 1 1 477.640 5.010 50 30 JKEAMO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C=C(/C)CCC1=C(C)CCCC1(C)C)[N@H+](C)CC3)OCO2 ZINC000020111953 555649041 /nfs/dbraw/zinc/64/90/41/555649041.db2.gz MURVJQSDIIPTEC-VNCCEPCVSA-N 1 1 479.661 6.721 50 30 biogenic JKEAMO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C=C(/C)CCC1=C(C)CCCC1(C)C)[N@@H+](C)CC3)OCO2 ZINC000020111953 555649042 /nfs/dbraw/zinc/64/90/42/555649042.db2.gz MURVJQSDIIPTEC-VNCCEPCVSA-N 1 1 479.661 6.721 50 30 biogenic JKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000020113774 555651397 /nfs/dbraw/zinc/65/13/97/555651397.db2.gz VZJTZHOUQBRIEP-AABNTIBMSA-N 1 1 484.684 5.708 50 30 biogenic JKEAMO C[C@@H]1CCCC[C@@H]1[N@@H+](C)C1CCN(CCCNC(=O)C=Cc2cccc(C(F)(F)F)c2)CC1 ZINC000020241386 555736816 /nfs/dbraw/zinc/73/68/16/555736816.db2.gz BRZHXABSYVVAHO-LJHNXUKNSA-N 1 1 465.604 6.040 50 30 JKEAMO N#Cc1c(NC(=O)c2cccc(Oc3ccccc3)c2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153756 556024464 /nfs/dbraw/zinc/02/44/64/556024464.db2.gz AOBXVAPUSMVQCF-UHFFFAOYSA-N 1 1 465.578 6.223 50 30 JKEAMO N#Cc1c(NC(=O)c2cccc(Oc3ccccc3)c2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153756 556024468 /nfs/dbraw/zinc/02/44/68/556024468.db2.gz AOBXVAPUSMVQCF-UHFFFAOYSA-N 1 1 465.578 6.223 50 30 JKEAMO N#Cc1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153775 556024610 /nfs/dbraw/zinc/02/46/10/556024610.db2.gz JWSYDOZRDSPVST-UHFFFAOYSA-N 1 1 491.572 5.690 50 30 JKEAMO N#Cc1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153775 556024611 /nfs/dbraw/zinc/02/46/11/556024611.db2.gz JWSYDOZRDSPVST-UHFFFAOYSA-N 1 1 491.572 5.690 50 30 JKEAMO N#Cc1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153755 556024638 /nfs/dbraw/zinc/02/46/38/556024638.db2.gz WHRNHZVHMQJCEF-UHFFFAOYSA-N 1 1 465.578 6.223 50 30 JKEAMO N#Cc1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153755 556024640 /nfs/dbraw/zinc/02/46/40/556024640.db2.gz WHRNHZVHMQJCEF-UHFFFAOYSA-N 1 1 465.578 6.223 50 30 JKEAMO N#Cc1c(NC(=O)CSc2ccc(Cl)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000016048043 556126211 /nfs/dbraw/zinc/12/62/11/556126211.db2.gz UKVFLIYYCLDJEZ-UHFFFAOYSA-N 1 1 454.020 5.562 50 30 JKEAMO N#Cc1c(NC(=O)CSc2ccc(Cl)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000016048043 556126216 /nfs/dbraw/zinc/12/62/16/556126216.db2.gz UKVFLIYYCLDJEZ-UHFFFAOYSA-N 1 1 454.020 5.562 50 30 JKEAMO Cc1cc(OCC(=O)ONC(=[NH2+])Cc2ccc(Cl)cc2Cl)c(C)c(C)c1Br ZINC000017084020 556215383 /nfs/dbraw/zinc/21/53/83/556215383.db2.gz JIZKLXAIAKZXIH-UHFFFAOYSA-N 1 1 474.182 5.118 50 30 JKEAMO COc1ccc(CC[N@@H+](C)CCC[C@@]2(C#N)c3ccccc3CSc3ccccc32)cc1OC ZINC000025584657 556226490 /nfs/dbraw/zinc/22/64/90/556226490.db2.gz OFCOWEVKFPSOIL-GDLZYMKVSA-N 1 1 472.654 6.074 50 30 JKEAMO Cc1ccc(SCc2cc(=O)[nH]c(NC(=[NH2+])Nc3ccc(Oc4ccccc4)cc3)n2)cc1 ZINC000018096747 556287044 /nfs/dbraw/zinc/28/70/44/556287044.db2.gz MDKCZBGKSIBOQQ-UHFFFAOYSA-N 1 1 457.559 5.221 50 30 JKEAMO O=C(c1ccc(C#Cc2ccccc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019774616 556369216 /nfs/dbraw/zinc/36/92/16/556369216.db2.gz RXPJKEAZMHOLBI-UHFFFAOYSA-N 1 1 456.589 5.634 50 30 JKEAMO O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019775008 556369567 /nfs/dbraw/zinc/36/95/67/556369567.db2.gz MYNSQDLETAOVJE-UHFFFAOYSA-N 1 1 478.636 5.281 50 30 JKEAMO CCOC(=O)c1c(NC(=[NH+]c2ccc(Oc3ccccc3)cc2)c2ccccc2)sc2c1CCCC2 ZINC000008445931 569590696 /nfs/dbraw/zinc/59/06/96/569590696.db2.gz ABBVPKPNQBYVGI-UHFFFAOYSA-N 1 1 496.632 7.786 50 30 JKEAMO O=[N+]([O-])c1cc(/C=N/c2ccc3c(c2)oc2ccccc23)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000055184917 569591289 /nfs/dbraw/zinc/59/12/89/569591289.db2.gz XUCAACVUFULZMI-AJBULDERSA-N 1 1 490.563 6.567 50 30 JKEAMO C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1ccccc1)[N@H+](Cc1cccc(C)c1)CC2 ZINC000034671755 569640941 /nfs/dbraw/zinc/64/09/41/569640941.db2.gz VLEBNTGUJFPQII-VMPREFPWSA-N 1 1 454.614 5.602 50 30 JKEAMO COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(CNc2ccc(C)c[nH+]2)[C@@H]3c2ccccn2)cc1 ZINC000071787270 569698278 /nfs/dbraw/zinc/69/82/78/569698278.db2.gz OQIXNGMPGJYSDF-RBTNQOKQSA-N 1 1 466.585 5.267 50 30 JKEAMO CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@@H+](CCC)C3 ZINC000097950415 569747053 /nfs/dbraw/zinc/74/70/53/569747053.db2.gz VHCAHZGEZBWMIJ-UHFFFAOYSA-N 1 1 469.720 6.586 50 30 JKEAMO CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@H+](CCC)C3 ZINC000097950415 569747055 /nfs/dbraw/zinc/74/70/55/569747055.db2.gz VHCAHZGEZBWMIJ-UHFFFAOYSA-N 1 1 469.720 6.586 50 30 JKEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC(C)C ZINC000036301756 569759311 /nfs/dbraw/zinc/75/93/11/569759311.db2.gz MDWYCHOXGHQFPT-XMMPIXPASA-N 1 1 482.024 5.095 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316012 569761969 /nfs/dbraw/zinc/76/19/69/569761969.db2.gz DSZTZWWROLZJKP-XMMPIXPASA-N 1 1 471.601 6.110 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316012 569761971 /nfs/dbraw/zinc/76/19/71/569761971.db2.gz DSZTZWWROLZJKP-XMMPIXPASA-N 1 1 471.601 6.110 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036316109 569762100 /nfs/dbraw/zinc/76/21/00/569762100.db2.gz GTWCTSNPFFSZGT-QFIPXVFZSA-N 1 1 469.576 5.943 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F ZINC000036316149 569762103 /nfs/dbraw/zinc/76/21/03/569762103.db2.gz UTJNOOMQKOWKTH-NRFANRHFSA-N 1 1 455.549 5.697 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1 ZINC000036316334 569762663 /nfs/dbraw/zinc/76/26/63/569762663.db2.gz PLYVXFFSCDNFRY-DEOSSOPVSA-N 1 1 461.606 5.003 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C(C)C ZINC000036316386 569762776 /nfs/dbraw/zinc/76/27/76/569762776.db2.gz QCISBSFIYOSABL-QHCPKHFHSA-N 1 1 479.621 5.010 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036316472 569762980 /nfs/dbraw/zinc/76/29/80/569762980.db2.gz SEZOTZIIFBDAHH-JOCHJYFZSA-N 1 1 451.586 5.905 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316429 569763074 /nfs/dbraw/zinc/76/30/74/569763074.db2.gz JOGVVFOWUPDWMD-QHCPKHFHSA-N 1 1 463.622 5.775 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316432 569763090 /nfs/dbraw/zinc/76/30/90/569763090.db2.gz PNQDXERWEDBYMW-QHCPKHFHSA-N 1 1 479.621 5.011 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036316514 569763232 /nfs/dbraw/zinc/76/32/32/569763232.db2.gz UOQNFICFYKFLHY-QHCPKHFHSA-N 1 1 467.585 5.142 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)[C@H](C)CC ZINC000036342076 569765325 /nfs/dbraw/zinc/76/53/25/569765325.db2.gz XKXQYDCZFGBMKE-YKSBVNFPSA-N 1 1 467.585 5.276 50 30 JKEAMO COc1c2c(cc3c1[C@H](CC(=O)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C)[N@H+](C)CC3)OCO2 ZINC000100745053 569768643 /nfs/dbraw/zinc/76/86/43/569768643.db2.gz MURVJQSDIIPTEC-LSAJOGKHSA-N 1 1 479.661 6.721 50 30 biogenic JKEAMO COc1c2c(cc3c1[C@H](CC(=O)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C)[N@@H+](C)CC3)OCO2 ZINC000100745053 569768646 /nfs/dbraw/zinc/76/86/46/569768646.db2.gz MURVJQSDIIPTEC-LSAJOGKHSA-N 1 1 479.661 6.721 50 30 biogenic JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C ZINC000036345973 569768684 /nfs/dbraw/zinc/76/86/84/569768684.db2.gz WBOWHYXDRVDKQA-QHCPKHFHSA-N 1 1 467.585 5.134 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036345952 569768702 /nfs/dbraw/zinc/76/87/02/569768702.db2.gz GOBPPHLVTKYLRH-RUZDIDTESA-N 1 1 461.606 5.057 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036346548 569770082 /nfs/dbraw/zinc/77/00/82/569770082.db2.gz POOGTVIKGBELFH-VWLOTQADSA-N 1 1 475.633 5.311 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C ZINC000036346785 569770814 /nfs/dbraw/zinc/77/08/14/569770814.db2.gz PZHPEYFHLPGMEH-DEOSSOPVSA-N 1 1 463.622 5.209 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)Cc1ccccc1 ZINC000036346802 569770870 /nfs/dbraw/zinc/77/08/70/569770870.db2.gz KIOBHJNAIRUJRL-HHHXNRCGSA-N 1 1 497.639 5.754 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1 ZINC000036346755 569770879 /nfs/dbraw/zinc/77/08/79/569770879.db2.gz ODXKCINEZZBMDG-HSZRJFAPSA-N 1 1 455.549 5.790 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)Cc1ccccc1 ZINC000036346799 569770918 /nfs/dbraw/zinc/77/09/18/569770918.db2.gz BMSMKQLMFGHXDZ-HHHXNRCGSA-N 1 1 481.640 6.517 50 30 JKEAMO CC[NH+]1CCN(c2oc(-c3ccc(COc4ccc(-c5ccccc5)cc4)o3)nc2C#N)CC1 ZINC000039404154 569809714 /nfs/dbraw/zinc/80/97/14/569809714.db2.gz KRJVMOXVUQBIPK-UHFFFAOYSA-N 1 1 454.530 5.194 50 30 JKEAMO N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000039404215 569809746 /nfs/dbraw/zinc/80/97/46/569809746.db2.gz FRTWBFLSWCVQQX-UHFFFAOYSA-N 1 1 450.542 5.114 50 30 JKEAMO CCCCCCCCC(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)CC1 ZINC000102996032 569830887 /nfs/dbraw/zinc/83/08/87/569830887.db2.gz MUJZHWSOUNBVKZ-GDLZYMKVSA-N 1 1 495.733 5.507 50 30 JKEAMO CCCCCCCCC(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)CC1 ZINC000102996032 569830889 /nfs/dbraw/zinc/83/08/89/569830889.db2.gz MUJZHWSOUNBVKZ-GDLZYMKVSA-N 1 1 495.733 5.507 50 30 JKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)C[C@H]1C ZINC000102996178 569830903 /nfs/dbraw/zinc/83/09/03/569830903.db2.gz OMXIYOJTMCHYKP-BTYSJIOQSA-N 1 1 495.733 5.506 50 30 JKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)C[C@H]1C ZINC000102996178 569830905 /nfs/dbraw/zinc/83/09/05/569830905.db2.gz OMXIYOJTMCHYKP-BTYSJIOQSA-N 1 1 495.733 5.506 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000104996467 569848829 /nfs/dbraw/zinc/84/88/29/569848829.db2.gz GAOWZKHLHRPHKH-HHHXNRCGSA-N 1 1 489.660 5.316 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000105001370 569848986 /nfs/dbraw/zinc/84/89/86/569848986.db2.gz DNOPZCRSVHTTIJ-FYYLOGMGSA-N 1 1 479.621 5.052 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000105001691 569849021 /nfs/dbraw/zinc/84/90/21/569849021.db2.gz 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C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C1CC1 ZINC000036305009 518993918 /nfs/dbraw/zinc/99/39/18/518993918.db2.gz JYVBMJRQCJGXDN-OAQYLSRUSA-N 1 1 467.997 5.061 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[nH]1)C1CCCCC1 ZINC000036207934 518996769 /nfs/dbraw/zinc/99/67/69/518996769.db2.gz SPBGIWYILZOSJD-HXUWFJFHSA-N 1 1 488.053 5.003 50 30 JKEAMO CC(C)(C)c1ccc(C(=[NH2+])NOC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1 ZINC000012369681 519011124 /nfs/dbraw/zinc/01/11/24/519011124.db2.gz PQBMVKWYSFMKSB-UHFFFAOYSA-N 1 1 462.402 5.816 50 30 JKEAMO CC(CO)(CO)/[NH+]=C1\C=CC2=N[C@]34CCCC[C@@H]3[C@@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 ZINC000012436883 520149346 /nfs/dbraw/zinc/14/93/46/520149346.db2.gz SEIYRZPTGWLSDY-AUFGDNKASA-N 1 1 479.624 5.106 50 30 JKEAMO CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/c2ccc(Cl)cc2)[C@@H]1[NH+]1CCCCC1 ZINC000015861681 520245419 /nfs/dbraw/zinc/24/54/19/520245419.db2.gz HBLQSYVPXNNAOO-ZGTJORTRSA-N 1 1 479.999 7.117 50 30 JKEAMO CCC(=C(O)NC(NCCc1c[nH]c2ccc(Cl)cc12)=[NH+]c1nc(C)cc(C)n1)c1ccccc1 ZINC000014730345 521802229 /nfs/dbraw/zinc/80/22/29/521802229.db2.gz POAXULJIJRGNEP-JOCHJYFZSA-N 1 1 489.023 5.549 50 30 JKEAMO COc1ccc(CC[N@@H+](C)CCC[C@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC ZINC000003812915 523940783 /nfs/dbraw/zinc/94/07/83/523940783.db2.gz XQLWNAFCTODIRK-MUUNZHRXSA-N 1 1 484.637 5.102 50 30 investigational JKEAMO Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CC[NH+](Cc5ccccc5)CC4)o3)o2)c1 ZINC000033027182 524183184 /nfs/dbraw/zinc/18/31/84/524183184.db2.gz HBKFEPPSOWLVQH-UHFFFAOYSA-N 1 1 468.557 5.324 50 30 JKEAMO CSc1nn(-c2ccccc2)cc1C(=O)ON=C1C[C@H]2CCC[C@@H](C1)[N@@H+]2Cc1ccccc1 ZINC000008648536 526223831 /nfs/dbraw/zinc/22/38/31/526223831.db2.gz CJWDPWYLYZVGBL-ZRZAMGCNSA-N 1 1 460.603 5.324 50 30 JKEAMO N#Cc1c2nc3ccccc3n2c(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c2c1CCCC2 ZINC000020462305 526534086 /nfs/dbraw/zinc/53/40/86/526534086.db2.gz IMEMEWNAEMXKAR-UHFFFAOYSA-N 1 1 455.993 5.214 50 30 JKEAMO N#Cc1nc(COc2cccc(Cl)c2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020441517 526786214 /nfs/dbraw/zinc/78/62/14/526786214.db2.gz MPQBWUKQIGGXEX-UHFFFAOYSA-N 1 1 484.987 5.690 50 30 JKEAMO [NH2+]=C(NOC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Oc2c(Cl)cncc2Cl)cc1 ZINC000012369961 526803761 /nfs/dbraw/zinc/80/37/61/526803761.db2.gz WLFFZYMYONGXKQ-UHFFFAOYSA-N 1 1 485.249 6.069 50 30 JKEAMO CCCCCCCOC(=O)c1c(N)n(-c2ccc([NH+](CC)CC)cc2)c2nc3ccccc3nc21 ZINC000002265745 554124984 /nfs/dbraw/zinc/12/49/84/554124984.db2.gz SVZQASFDZHPLLA-UHFFFAOYSA-N 1 1 473.621 6.129 50 30 JKEAMO N#Cc1c2c(c(NCc3ccccc3)nc1NCc1ccccc1)C[N@@H+](Cc1ccccc1)CC2 ZINC000002285967 554132912 /nfs/dbraw/zinc/13/29/12/554132912.db2.gz NYHBPGUXJPXLOR-UHFFFAOYSA-N 1 1 459.597 5.736 50 30 JKEAMO N#Cc1c2c(c(NCc3ccccc3)nc1NCc1ccccc1)C[N@H+](Cc1ccccc1)CC2 ZINC000002285967 554132914 /nfs/dbraw/zinc/13/29/14/554132914.db2.gz NYHBPGUXJPXLOR-UHFFFAOYSA-N 1 1 459.597 5.736 50 30 JKEAMO Cc1ccc([NH+]=C(Nc2ccc(Br)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 ZINC000008397459 554572455 /nfs/dbraw/zinc/57/24/55/554572455.db2.gz WXGFEXVTTXNIDT-UHFFFAOYSA-N 1 1 493.489 8.249 50 30 JKEAMO CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c2c([nH+]c3c1CCCC3)CCC2 ZINC000008397707 554572674 /nfs/dbraw/zinc/57/26/74/554572674.db2.gz WXCSISSGWHCCMF-MDZDMXLPSA-N 1 1 452.727 8.425 50 30 JKEAMO COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(C=[NH+]Nc3ccccc3)cc2)cc1 ZINC000008399138 554574254 /nfs/dbraw/zinc/57/42/54/554574254.db2.gz BUXFVERAOILBGY-NQFKHPPRSA-N 1 1 480.999 7.150 50 30 JKEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)c(C#N)c(-c3ccsc3)c2C1 ZINC000020064464 555624403 /nfs/dbraw/zinc/62/44/03/555624403.db2.gz SYOOWGLQQMYYHY-UHFFFAOYSA-N 1 1 476.671 5.698 50 30 JKEAMO COc1ccc(F)cc1C[NH+]1CCN(c2c(CCC(C)C)c(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000020082592 555630880 /nfs/dbraw/zinc/63/08/80/555630880.db2.gz LFAHWWWMDDHSBX-UHFFFAOYSA-N 1 1 499.634 5.726 50 30 JKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@H]12 ZINC000020113777 555651517 /nfs/dbraw/zinc/65/15/17/555651517.db2.gz VZJTZHOUQBRIEP-VPNCTUESSA-N 1 1 484.684 5.708 50 30 biogenic JKEAMO COc1ccc(C[NH+]2CCN(c3c(CCC(C)C)c(C)c(C#N)c4nc5ccccc5n43)CC2)cc1F ZINC000020130481 555655895 /nfs/dbraw/zinc/65/58/95/555655895.db2.gz RIUZREXTPTUKIV-UHFFFAOYSA-N 1 1 499.634 5.726 50 30 JKEAMO Cc1cc(C)c(/N=C2/[C@H](N3CC[NH+](C)CC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)c(C)c1 ZINC000022937261 555990062 /nfs/dbraw/zinc/99/00/62/555990062.db2.gz POIGQLJDDMEEDU-WUZNOGLBSA-N 1 1 493.095 5.909 50 30 JKEAMO Cc1ccc(-c2ccc(CCC(=O)NCC[C@H]3CCC[N@@H+]3C)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023435828 556058029 /nfs/dbraw/zinc/05/80/29/556058029.db2.gz HIBVQOJFJVBXOH-RUZDIDTESA-N 1 1 468.645 5.360 50 30 JKEAMO Cc1ccc(/C=C/C2=Cc3c(C#N)c(NC(=O)C[N@H+](C)C4CCCCC4)sc3C(C)(C)C2)o1 ZINC000015912862 556065833 /nfs/dbraw/zinc/06/58/33/556065833.db2.gz URSRZZFAVLZYBP-ACCUITESSA-N 1 1 463.647 6.502 50 30 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COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(CNc2ccc(C)c[nH+]2)[C@H]3c2ccccn2)cc1 ZINC000071787269 569698193 /nfs/dbraw/zinc/69/81/93/569698193.db2.gz OQIXNGMPGJYSDF-KMRXNPHXSA-N 1 1 466.585 5.267 50 30 JKEAMO COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(CNc2ccc(C)c[nH+]2)[C@@H]3c2ccccn2)cc1 ZINC000071787268 569698236 /nfs/dbraw/zinc/69/82/36/569698236.db2.gz OQIXNGMPGJYSDF-LYZGTLIUSA-N 1 1 466.585 5.267 50 30 JKEAMO CC(C)Cc1ccc(-c2cnc(CCC(=O)N3CCC[N@@H+](Cc4ccc(C#N)cc4)CC3)o2)cc1 ZINC000095947165 569731085 /nfs/dbraw/zinc/73/10/85/569731085.db2.gz QNNPYIKHVBVLHR-UHFFFAOYSA-N 1 1 470.617 5.079 50 30 JKEAMO CCCCCCCCCCOc1ccc(NC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000098001473 569749330 /nfs/dbraw/zinc/74/93/30/569749330.db2.gz ICEWLWZPXQCKJM-UHFFFAOYSA-N 1 1 451.655 6.556 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036301703 569759172 /nfs/dbraw/zinc/75/91/72/569759172.db2.gz KESLYCMZEXTAPU-XMMPIXPASA-N 1 1 496.051 6.174 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316013 569762064 /nfs/dbraw/zinc/76/20/64/569762064.db2.gz DSZTZWWROLZJKP-DEOSSOPVSA-N 1 1 471.601 6.110 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316013 569762065 /nfs/dbraw/zinc/76/20/65/569762065.db2.gz DSZTZWWROLZJKP-DEOSSOPVSA-N 1 1 471.601 6.110 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316247 569762283 /nfs/dbraw/zinc/76/22/83/569762283.db2.gz UVUKPGFKJHICHR-MHZLTWQESA-N 1 1 481.640 6.556 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316247 569762285 /nfs/dbraw/zinc/76/22/85/569762285.db2.gz UVUKPGFKJHICHR-MHZLTWQESA-N 1 1 481.640 6.556 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC(C)C ZINC000036316238 569762319 /nfs/dbraw/zinc/76/23/19/569762319.db2.gz WREKVHNGPKHFLL-DEOSSOPVSA-N 1 1 463.622 5.249 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316206 569762334 /nfs/dbraw/zinc/76/23/34/569762334.db2.gz OENWHQJLFQNDGX-SANMLTNESA-N 1 1 483.612 5.445 50 30 JKEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316253 569762684 /nfs/dbraw/zinc/76/26/84/569762684.db2.gz KGWJZWRZLJXCAK-HHHXNRCGSA-N 1 1 495.623 5.240 50 30 JKEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316253 569762685 /nfs/dbraw/zinc/76/26/85/569762685.db2.gz KGWJZWRZLJXCAK-HHHXNRCGSA-N 1 1 495.623 5.240 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316364 569762812 /nfs/dbraw/zinc/76/28/12/569762812.db2.gz VAOODNKBDKUWID-HSZRJFAPSA-N 1 1 479.621 5.011 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316364 569762813 /nfs/dbraw/zinc/76/28/13/569762813.db2.gz VAOODNKBDKUWID-HSZRJFAPSA-N 1 1 479.621 5.011 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)C(C)C ZINC000036316465 569763007 /nfs/dbraw/zinc/76/30/07/569763007.db2.gz LWXBOATZVQODAX-JOCHJYFZSA-N 1 1 467.585 5.140 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036316489 569763034 /nfs/dbraw/zinc/76/30/34/569763034.db2.gz GXFCLRKZRMJLDI-QHCPKHFHSA-N 1 1 463.597 5.905 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C(C)C ZINC000036316552 569763251 /nfs/dbraw/zinc/76/32/51/569763251.db2.gz NGVRVKOWWZIYCQ-NRFANRHFSA-N 1 1 470.013 5.307 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C(C)C ZINC000036316553 569763319 /nfs/dbraw/zinc/76/33/19/569763319.db2.gz NGVRVKOWWZIYCQ-OAQYLSRUSA-N 1 1 470.013 5.307 50 30 JKEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)CC(C)C ZINC000036341953 569765025 /nfs/dbraw/zinc/76/50/25/569765025.db2.gz QLPZYXVUPYCCQZ-XMMPIXPASA-N 1 1 482.024 5.095 50 30 JKEAMO 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C=CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308159 518726288 /nfs/dbraw/zinc/72/62/88/518726288.db2.gz XLOHRPHJGWDISP-QHCPKHFHSA-N 1 1 457.574 5.802 50 30 JKEAMO C=CC[NH+](CC=C)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1ccccc1Cl ZINC000011788840 518770447 /nfs/dbraw/zinc/77/04/47/518770447.db2.gz CNSUNPFUFAEKLS-UHFFFAOYSA-N 1 1 455.967 5.163 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC)CC1CC1 ZINC000036302853 518987568 /nfs/dbraw/zinc/98/75/68/518987568.db2.gz DCCIANOZCMJZIR-DEOSSOPVSA-N 1 1 491.632 5.011 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CC1 ZINC000036303610 518988597 /nfs/dbraw/zinc/98/85/97/518988597.db2.gz RBKRJUNWDXYVEM-QHCPKHFHSA-N 1 1 482.024 5.402 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)C1CC1 ZINC000036305164 518991014 /nfs/dbraw/zinc/99/10/14/518991014.db2.gz UQYLQDXFQFYRKJ-JOCHJYFZSA-N 1 1 467.997 5.061 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306758 518995925 /nfs/dbraw/zinc/99/59/25/518995925.db2.gz BITJSEKJGOYRAE-JOCHJYFZSA-N 1 1 491.563 5.177 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306758 518995932 /nfs/dbraw/zinc/99/59/32/518995932.db2.gz BITJSEKJGOYRAE-JOCHJYFZSA-N 1 1 491.563 5.177 50 30 JKEAMO CC(C)(C)c1ccc(C(=[NH2+])NOC(=O)Nc2csc(-c3cccc(Cl)c3Cl)n2)cc1 ZINC000012369684 519011151 /nfs/dbraw/zinc/01/11/51/519011151.db2.gz ORURVFNJMPPCFZ-UHFFFAOYSA-N 1 1 463.390 6.283 50 30 JKEAMO C=CCOc1cccc2c1cc(C(=O)N1CC[NH+](Cc3ccccc3)CC1)n2Cc1ccccc1 ZINC000035908456 519064647 /nfs/dbraw/zinc/06/46/47/519064647.db2.gz GDUWFRDZVDPIJA-UHFFFAOYSA-N 1 1 465.597 5.212 50 30 JKEAMO C=C[C@@](C)(O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036308790 519298670 /nfs/dbraw/zinc/29/86/70/519298670.db2.gz LZTHAGFGMONULB-AREMUKBSSA-N 1 1 451.998 5.682 50 30 JKEAMO C=C[C@](C)(O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)Cc1ccccc1 ZINC000036308777 519303740 /nfs/dbraw/zinc/30/37/40/519303740.db2.gz WPCCTMSIRBIPPB-PMERELPUSA-N 1 1 483.612 5.921 50 30 JKEAMO C=C[C@](C)(O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC ZINC000036308709 519303775 /nfs/dbraw/zinc/30/37/75/519303775.db2.gz KIUNKIUTCOOFHC-SANMLTNESA-N 1 1 470.013 5.784 50 30 JKEAMO C=C[C@](C)(O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036308734 519304699 /nfs/dbraw/zinc/30/46/99/519304699.db2.gz RBEUVTSZTRCJLD-NDEPHWFRSA-N 1 1 461.606 5.385 50 30 JKEAMO CC(CO)(CO)/[NH+]=C1\C=CC2=N[C@]34CCCC[C@H]3[C@@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 ZINC000012436885 520149677 /nfs/dbraw/zinc/14/96/77/520149677.db2.gz SEIYRZPTGWLSDY-QHVJXOQLSA-N 1 1 479.624 5.106 50 30 JKEAMO CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/c2ccc(Cl)cc2)[C@H]1[NH+]1CCCCC1 ZINC000015861682 520245198 /nfs/dbraw/zinc/24/51/98/520245198.db2.gz HBLQSYVPXNNAOO-FFWDNNOUSA-N 1 1 479.999 7.117 50 30 JKEAMO COc1ccc(CC[N@@H+](C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC ZINC000003812888 523939875 /nfs/dbraw/zinc/93/98/75/523939875.db2.gz SGTNSNPWRIOYBX-HHHXNRCGSA-N 1 1 454.611 5.093 50 30 fda JKEAMO [NH2+]=C(NOC(=O)Nc1ccc(Cl)cc1)c1ccc(Oc2c(Cl)cncc2Cl)cc1 ZINC000012369959 526803678 /nfs/dbraw/zinc/80/36/78/526803678.db2.gz MPIWBCMKOHMIRM-UHFFFAOYSA-N 1 1 451.697 5.703 50 30 JKEAMO Clc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(C=[NH+]Nc3ccccc3)cc2)cc1 ZINC000016675665 526961716 /nfs/dbraw/zinc/96/17/16/526961716.db2.gz LQXHXYRUXUUGOM-LUJVFJMUSA-N 1 1 450.973 7.142 50 30 JKEAMO Clc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(C=[NH+]Nc3ccccc3)cc2)cc1 ZINC000016675666 526962886 /nfs/dbraw/zinc/96/28/86/526962886.db2.gz LQXHXYRUXUUGOM-AWUWXFTQSA-N 1 1 450.973 7.142 50 30 JKEAMO CCCCCCCCCCCCCCCC(=O)Nc1ccc2[nH]cc(CC[NH+]3CCOCC3)c2c1 ZINC000103001165 534984253 /nfs/dbraw/zinc/98/42/53/534984253.db2.gz RAACTCGMNLXBSE-UHFFFAOYSA-N 1 1 483.741 7.462 50 30 JKEAMO N#CCC1=C(c2ccccc2)[N@@H+](Cc2ccccc2)C[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000002354869 554163399 /nfs/dbraw/zinc/16/33/99/554163399.db2.gz GAAKXEADJLUSGG-FIRIVFDPSA-N 1 1 468.600 7.110 50 30 JKEAMO N#CCC1=C(c2ccccc2)[N@H+](Cc2ccccc2)C[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000002354869 554163400 /nfs/dbraw/zinc/16/34/00/554163400.db2.gz GAAKXEADJLUSGG-FIRIVFDPSA-N 1 1 468.600 7.110 50 30 JKEAMO C[C@@]12CN(C(=S)Nc3ccccc3)C[C@@](C)(C[N@@H+](Cc3ccccc3Br)C1)C2 ZINC000002485228 554226410 /nfs/dbraw/zinc/22/64/10/554226410.db2.gz XMSYYNBUKFUHCL-ZRZAMGCNSA-N 1 1 458.469 5.601 50 30 JKEAMO C[C@@]12CN(C(=S)Nc3ccccc3)C[C@@](C)(C[N@H+](Cc3ccc(Br)cc3)C1)C2 ZINC000002485224 554226455 /nfs/dbraw/zinc/22/64/55/554226455.db2.gz CWEMGAJCWZDUJU-ZRZAMGCNSA-N 1 1 458.469 5.601 50 30 JKEAMO C[C@@]12CN(C(=S)Nc3ccccc3)C[C@@](C)(C[N@@H+](Cc3ccc(Br)cc3)C1)C2 ZINC000002485224 554226457 /nfs/dbraw/zinc/22/64/57/554226457.db2.gz CWEMGAJCWZDUJU-ZRZAMGCNSA-N 1 1 458.469 5.601 50 30 JKEAMO CC[NH+](CC)c1ccc(Nc2c(Cc3ccccc3)c(C)c(C#N)c3nc4ccccc4n32)cc1 ZINC000005351309 554488981 /nfs/dbraw/zinc/48/89/81/554488981.db2.gz ZRZIGZPMURJHOH-UHFFFAOYSA-N 1 1 459.597 6.848 50 30 JKEAMO CCCCCCCCCC(=O)O[C@@H](C)C[N@@H+](C)CC/C=C1/c2ccccc2CSc2ccccc21 ZINC000008386102 554569221 /nfs/dbraw/zinc/56/92/21/554569221.db2.gz QWHXCAADHKWWPH-GRWOLDDTSA-N 1 1 493.757 8.118 50 30 JKEAMO N#Cc1c2nc3ccccc3n2c(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1-c1ccccc1 ZINC000019911724 555538079 /nfs/dbraw/zinc/53/80/79/555538079.db2.gz YWOHXLKQQYHUIZ-UHFFFAOYSA-N 1 1 477.999 6.002 50 30 JKEAMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(C)cc4)NC3=O)c2C)cc1 ZINC000014008680 555668892 /nfs/dbraw/zinc/66/88/92/555668892.db2.gz FNYLZLGTXHFRIC-KOEQRZSOSA-N 1 1 458.631 6.140 50 30 JKEAMO COc1ccc([C@@H]2CCCCC[N@@H+]2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)cc1 ZINC000014074904 555679594 /nfs/dbraw/zinc/67/95/94/555679594.db2.gz AKISWUGQRKCZJY-MHZLTWQESA-N 1 1 488.607 5.728 50 30 JKEAMO COc1ccc([C@@H]2CCCCC[N@H+]2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)cc1 ZINC000014074904 555679598 /nfs/dbraw/zinc/67/95/98/555679598.db2.gz AKISWUGQRKCZJY-MHZLTWQESA-N 1 1 488.607 5.728 50 30 JKEAMO C[C@@H]1CCCC[C@@H]1[N@@H+](C)C1CCN(CCCNC(=O)C=Cc2ccc(Cl)cc2Cl)CC1 ZINC000020241376 555736915 /nfs/dbraw/zinc/73/69/15/555736915.db2.gz BAABIFGTXNHFLE-GZGOLNNPSA-N 1 1 466.497 6.328 50 30 JKEAMO Cc1ccc(-n2c(SC/C(Nc3ccccc3)=[NH+]/c3ccccc3)nnc2-c2ccccc2)cc1C ZINC000014360010 555798740 /nfs/dbraw/zinc/79/87/40/555798740.db2.gz ASGKNNLKZLTPME-UHFFFAOYSA-N 1 1 489.648 7.486 50 30 JKEAMO O=C1/C(=N\c2ccc3ccccc3c2)c2ccccc2N1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000022918501 555972414 /nfs/dbraw/zinc/97/24/14/555972414.db2.gz NSCRNYQMQFIWSZ-YCNYHXFESA-N 1 1 460.581 5.083 50 30 JKEAMO Cc1ccc(N2C(=O)C3(CCCCC3)[C@H](N3CC[NH+](C)CC3)/C2=N/c2c(C)cc(C)cc2C)cc1 ZINC000022937252 555990115 /nfs/dbraw/zinc/99/01/15/555990115.db2.gz KVYSPCBCBJHIHJ-DCLFWYDYSA-N 1 1 472.677 5.564 50 30 JKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCC[C@@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@@H]12 ZINC000012886570 556124592 /nfs/dbraw/zinc/12/45/92/556124592.db2.gz XLALVLYSXISYON-UKJKCSSNSA-N 1 1 485.668 5.701 50 30 biogenic JKEAMO C[NH+]1CCN(c2nc(SCc3cccc(C(F)(F)F)c3)nc(-c3ccccc3)c2C#N)CC1 ZINC000012950008 556159615 /nfs/dbraw/zinc/15/96/15/556159615.db2.gz HNEVTSBPBNCWIZ-UHFFFAOYSA-N 1 1 469.536 5.078 50 30 JKEAMO O=C(c1cccc(C#Cc2ccccc2)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019774557 556369140 /nfs/dbraw/zinc/36/91/40/556369140.db2.gz CBCVLTBHWKCLGT-UHFFFAOYSA-N 1 1 456.589 5.634 50 30 JKEAMO COc1ccc(OC)c([C@H](CNc2oc(COc3ccccc3C)nc2C#N)[NH+]2CCCCC2)c1 ZINC000035671818 569706365 /nfs/dbraw/zinc/70/63/65/569706365.db2.gz URQUCWGIZZDJII-QHCPKHFHSA-N 1 1 476.577 5.090 50 30 JKEAMO N#Cc1cccc(C[N@H+](Cc2cccn2Cc2cccc(C(F)(F)F)c2)C2CCCCC2)c1 ZINC000035841160 569714036 /nfs/dbraw/zinc/71/40/36/569714036.db2.gz DMPSFHAYRDWEDI-UHFFFAOYSA-N 1 1 451.536 6.762 50 30 JKEAMO CCCCCCOc1ccc(N2C(=O)C[C@H](SC(Nc3ccc(OC)cc3)=[NH+]CC)C2=O)cc1 ZINC000096026166 569731970 /nfs/dbraw/zinc/73/19/70/569731970.db2.gz YOGOAOBEWOADIF-QHCPKHFHSA-N 1 1 483.634 5.317 50 30 JKEAMO FC(F)(F)c1cc(NC=CC=[NH+]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000100388043 569758553 /nfs/dbraw/zinc/75/85/53/569758553.db2.gz YRUIBEKLLDGFKP-POCOLJSESA-N 1 1 494.279 8.090 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC(C)C ZINC000036301751 569759145 /nfs/dbraw/zinc/75/91/45/569759145.db2.gz GHTQNTRVSQBXMZ-XMMPIXPASA-N 1 1 484.040 5.648 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036301705 569759164 /nfs/dbraw/zinc/75/91/64/569759164.db2.gz KESLYCMZEXTAPU-DEOSSOPVSA-N 1 1 496.051 6.174 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC(C)C ZINC000036301749 569759190 /nfs/dbraw/zinc/75/91/90/569759190.db2.gz GHTQNTRVSQBXMZ-DEOSSOPVSA-N 1 1 484.040 5.648 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1 ZINC000036301830 569759199 /nfs/dbraw/zinc/75/91/99/569759199.db2.gz LEEXCTGITSPXKP-DEOSSOPVSA-N 1 1 466.025 6.166 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036316115 569762180 /nfs/dbraw/zinc/76/21/80/569762180.db2.gz SCBQWPKHOOYLNV-JOCHJYFZSA-N 1 1 485.575 5.179 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036316356 569762782 /nfs/dbraw/zinc/76/27/82/569762782.db2.gz BFXSDVONWIPWTC-DEOSSOPVSA-N 1 1 493.648 5.257 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@@H](C)CC ZINC000036316397 569762869 /nfs/dbraw/zinc/76/28/69/569762869.db2.gz ZIZZEPHWHZTYEQ-LADGPHEKSA-N 1 1 493.648 5.400 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036316493 569762962 /nfs/dbraw/zinc/76/29/62/569762962.db2.gz FZTLDFUKPGVRFJ-HSZRJFAPSA-N 1 1 479.596 5.142 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036316476 569763043 /nfs/dbraw/zinc/76/30/43/569763043.db2.gz PMNRLCRMKBHIGR-QFIPXVFZSA-N 1 1 467.585 5.142 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C ZINC000036316459 569763050 /nfs/dbraw/zinc/76/30/50/569763050.db2.gz IAHPDYDFRQVJHO-HSZRJFAPSA-N 1 1 481.612 5.388 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036316473 569763100 /nfs/dbraw/zinc/76/31/00/569763100.db2.gz SEZOTZIIFBDAHH-QFIPXVFZSA-N 1 1 451.586 5.905 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)[C@H](C)CC ZINC000036341988 569765034 /nfs/dbraw/zinc/76/50/34/569765034.db2.gz WNFKEFDJZWTUIK-QPPBQGQZSA-N 1 1 479.621 5.146 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C ZINC000036345974 569768557 /nfs/dbraw/zinc/76/85/57/569768557.db2.gz WBOWHYXDRVDKQA-HSZRJFAPSA-N 1 1 467.585 5.134 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000036346406 569769704 /nfs/dbraw/zinc/76/97/04/569769704.db2.gz CVOJLPZAEMACGD-AOYPEHQESA-N 1 1 479.596 5.420 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000036346406 569769706 /nfs/dbraw/zinc/76/97/06/569769706.db2.gz CVOJLPZAEMACGD-AOYPEHQESA-N 1 1 479.596 5.420 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C(C)C ZINC000036346473 569769907 /nfs/dbraw/zinc/76/99/07/569769907.db2.gz OXFPMJSXIVLJHS-DEOSSOPVSA-N 1 1 493.648 5.571 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C(C)C ZINC000036346474 569769965 /nfs/dbraw/zinc/76/99/65/569769965.db2.gz OXFPMJSXIVLJHS-XMMPIXPASA-N 1 1 493.648 5.571 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036346543 569770115 /nfs/dbraw/zinc/77/01/15/569770115.db2.gz PKPYEFKYAYFYMU-VWLOTQADSA-N 1 1 459.634 6.075 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036346727 569770659 /nfs/dbraw/zinc/77/06/59/569770659.db2.gz GIMZUJFJBDHHKQ-HSZRJFAPSA-N 1 1 453.533 5.543 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H]1CCCO1 ZINC000105001237 569848887 /nfs/dbraw/zinc/84/88/87/569848887.db2.gz OEUWUHMNBXLHFO-DQEYMECFSA-N 1 1 491.632 5.290 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H]1CCCO1 ZINC000105001237 569848889 /nfs/dbraw/zinc/84/88/89/569848889.db2.gz OEUWUHMNBXLHFO-DQEYMECFSA-N 1 1 491.632 5.290 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1 ZINC000105001414 569848967 /nfs/dbraw/zinc/84/89/67/569848967.db2.gz FXIXWDAPWYELSF-AHWVRZQESA-N 1 1 475.633 5.535 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1 ZINC000105001414 569848968 /nfs/dbraw/zinc/84/89/68/569848968.db2.gz FXIXWDAPWYELSF-AHWVRZQESA-N 1 1 475.633 5.535 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@@H](C)CC ZINC000169681960 569871002 /nfs/dbraw/zinc/87/10/02/569871002.db2.gz XVBZZLWECWBRRH-GMAHTHKFSA-N 1 1 463.622 5.816 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245327528 570065352 /nfs/dbraw/zinc/06/53/52/570065352.db2.gz JYTXCUZKLRTOQR-AZGAKELHSA-N 1 1 498.733 5.545 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000245330648 570066972 /nfs/dbraw/zinc/06/69/72/570066972.db2.gz ZYCFJGRYFCUHGF-AZGAKELHSA-N 1 1 493.623 5.674 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000245330648 570066973 /nfs/dbraw/zinc/06/69/73/570066973.db2.gz ZYCFJGRYFCUHGF-AZGAKELHSA-N 1 1 493.623 5.674 50 30 JKEAMO N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@H](c1cccc(C(F)(F)F)c1)[NH+]1CCCC1 ZINC000252482565 570081690 /nfs/dbraw/zinc/08/16/90/570081690.db2.gz DJDFPRAPWXCXFS-XMMPIXPASA-N 1 1 476.502 6.634 50 30 JKEAMO C=CCOc1cccc2c1cc(C(=O)N1CC[NH+](Cc3ccccc3)CC1)n2Cc1ccc(C)cc1 ZINC000096280194 130025217 /nfs/dbraw/zinc/02/52/17/130025217.db2.gz VDJMECWKVQNEFJ-UHFFFAOYSA-N 1 1 479.624 5.521 50 30 JKEAMO N#Cc1nc(CCC2CCCCC2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000096346692 130074366 /nfs/dbraw/zinc/07/43/66/130074366.db2.gz FSJJBLQWXAVHGD-UHFFFAOYSA-N 1 1 454.618 5.971 50 30 JKEAMO C=C(C)C[N@H+](CC)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1c(F)cccc1Cl ZINC000011782960 518599528 /nfs/dbraw/zinc/59/95/28/518599528.db2.gz JQOXOEHLESOFHD-UHFFFAOYSA-N 1 1 475.973 5.526 50 30 JKEAMO C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000020827115 518624627 /nfs/dbraw/zinc/62/46/27/518624627.db2.gz BCTOOYGSGLBFJH-UHFFFAOYSA-N 1 1 473.667 5.982 50 30 JKEAMO C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@H+](Cc1ccccc1)C3 ZINC000020827115 518624633 /nfs/dbraw/zinc/62/46/33/518624633.db2.gz BCTOOYGSGLBFJH-UHFFFAOYSA-N 1 1 473.667 5.982 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000036310126 518713306 /nfs/dbraw/zinc/71/33/06/518713306.db2.gz JYTXCUZKLRTOQR-AOYPEHQESA-N 1 1 498.733 5.545 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C1CC1 ZINC000036304998 518715298 /nfs/dbraw/zinc/71/52/98/518715298.db2.gz KMWHAEQQAIDKKN-OAQYLSRUSA-N 1 1 451.998 5.824 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036304636 518715824 /nfs/dbraw/zinc/71/58/24/518715824.db2.gz DGOGLQCSTOJOAC-XMMPIXPASA-N 1 1 461.606 5.521 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)Cc1ccccc1 ZINC000036302550 518716790 /nfs/dbraw/zinc/71/67/90/518716790.db2.gz PTCZWHISFDLYDH-HHHXNRCGSA-N 1 1 497.639 6.311 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)Cc1ccccc1 ZINC000036302550 518716794 /nfs/dbraw/zinc/71/67/94/518716794.db2.gz PTCZWHISFDLYDH-HHHXNRCGSA-N 1 1 497.639 6.311 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(-c3cccc(OC)c3)csc2[nH]1)C1CCCCC1 ZINC000036207909 518718107 /nfs/dbraw/zinc/71/81/07/518718107.db2.gz TVCZYTYWUCGAFP-HXUWFJFHSA-N 1 1 467.635 5.122 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccc(F)cc2)c1Oc1ccccc1)C(C)C ZINC000036303449 518719087 /nfs/dbraw/zinc/71/90/87/518719087.db2.gz ROSIKQWVIWVRCW-HSZRJFAPSA-N 1 1 451.586 5.904 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1 ZINC000036305093 518722403 /nfs/dbraw/zinc/72/24/03/518722403.db2.gz NIBZJJPLTQXYHH-QFIPXVFZSA-N 1 1 470.013 5.308 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309682 518724415 /nfs/dbraw/zinc/72/44/15/518724415.db2.gz VGKSYHKCHZTQLB-DHLKQENFSA-N 1 1 488.669 5.067 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C1CC1 ZINC000036305000 518725389 /nfs/dbraw/zinc/72/53/89/518725389.db2.gz KMWHAEQQAIDKKN-NRFANRHFSA-N 1 1 451.998 5.824 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036304275 518725539 /nfs/dbraw/zinc/72/55/39/518725539.db2.gz HIHJRUXXXVXRJU-QHCPKHFHSA-N 1 1 467.560 5.790 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036304638 518726507 /nfs/dbraw/zinc/72/65/07/518726507.db2.gz DGOGLQCSTOJOAC-DEOSSOPVSA-N 1 1 461.606 5.521 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000036246132 518983214 /nfs/dbraw/zinc/98/32/14/518983214.db2.gz GAOWZKHLHRPHKH-MHZLTWQESA-N 1 1 489.660 5.316 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CC1 ZINC000036305241 518985658 /nfs/dbraw/zinc/98/56/58/518985658.db2.gz HYTOSXIQVNXUDO-QHCPKHFHSA-N 1 1 482.024 5.308 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036307955 518985785 /nfs/dbraw/zinc/98/57/85/518985785.db2.gz BUZZLWQBRZNIGR-DEOSSOPVSA-N 1 1 493.623 5.703 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036308002 518986185 /nfs/dbraw/zinc/98/61/85/518986185.db2.gz TVJRWGSXTBCSAS-DEOSSOPVSA-N 1 1 479.596 5.455 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036308002 518986191 /nfs/dbraw/zinc/98/61/91/518986191.db2.gz TVJRWGSXTBCSAS-DEOSSOPVSA-N 1 1 479.596 5.455 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C(C)C ZINC000036304121 518986804 /nfs/dbraw/zinc/98/68/04/518986804.db2.gz IDTBORHVPYJIPB-QFIPXVFZSA-N 1 1 471.548 5.025 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036303987 518993101 /nfs/dbraw/zinc/99/31/01/518993101.db2.gz BXFDMUOLXRGXQM-HSZRJFAPSA-N 1 1 485.575 5.273 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036305059 518994457 /nfs/dbraw/zinc/99/44/57/518994457.db2.gz RAUIFTRRPFVDLE-JOCHJYFZSA-N 1 1 482.024 5.308 50 30 JKEAMO C=C[C@@](C)(O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036308848 519297823 /nfs/dbraw/zinc/29/78/23/519297823.db2.gz AJSXTHRZSVCYOQ-MUUNZHRXSA-N 1 1 463.597 6.076 50 30 JKEAMO C=C[C@@](C)(O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C[C@H]1CCCO1 ZINC000036308816 519298739 /nfs/dbraw/zinc/29/87/39/519298739.db2.gz UYKMXNCWHIEUAF-UFHPHHKVSA-N 1 1 461.606 5.106 50 30 JKEAMO CCCC[NH+](CCCC)CN1c2ccc(Br)cc2/C(=N/c2ccc(OC)cc2)C1=O ZINC000020582740 520495845 /nfs/dbraw/zinc/49/58/45/520495845.db2.gz XOKUTWLRBRCVDT-RWEWTDSWSA-N 1 1 472.427 5.785 50 30 JKEAMO COc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)[C@@]2(SC(C)=[NH2+])C1C(=O)CC(C)(C)CC1=O ZINC000009124271 523054927 /nfs/dbraw/zinc/05/49/27/523054927.db2.gz FCYHBHXMJSYNLP-VWLOTQADSA-N 1 1 454.592 5.364 50 30 JKEAMO Cc1cc(C)c(/N=C2\[C@H]([NH+]3CCCCC3)C3(CCCCC3)C(=S)N2c2ccccc2Cl)c(C)c1 ZINC000015861774 524213782 /nfs/dbraw/zinc/21/37/82/524213782.db2.gz MAEVTEJGYXYWIL-DJDJECJDSA-N 1 1 494.148 7.948 50 30 JKEAMO Cc1ccc(N2C(=O)C(C)(C)[C@@H]([NH+]3CCSCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000015729242 524918735 /nfs/dbraw/zinc/91/87/35/524918735.db2.gz RFIBBZTWFKCECD-SXHXIUBKSA-N 1 1 451.680 5.153 50 30 JKEAMO [NH2+]=C(NOC(=O)Nc1csc(-c2cccc(Cl)c2Cl)n1)c1ccc(C(F)(F)F)cc1 ZINC000012369688 526803429 /nfs/dbraw/zinc/80/34/29/526803429.db2.gz PZZRRPOXVPCOKP-UHFFFAOYSA-N 1 1 475.279 6.005 50 30 JKEAMO [NH2+]=C(Nc1cc(Cl)cc(Cl)c1)SCc1ccc(/C=C/c2c(F)cccc2Cl)cc1 ZINC000008648125 526811739 /nfs/dbraw/zinc/81/17/39/526811739.db2.gz HELLJMCHMOVNDC-CMDGGOBGSA-N 1 1 465.808 7.836 50 30 JKEAMO O=C(Nc1ccc(SC(F)(F)F)cc1)ON=C1C[C@H]2CCC[C@@H](C1)[N@@H+]2Cc1cccs1 ZINC000020443582 527258058 /nfs/dbraw/zinc/25/80/58/527258058.db2.gz BRJKTTMKPRJCSY-CALCHBBNSA-N 1 1 469.554 6.482 50 30 JKEAMO CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3ccc(OC)cc3)=[NH+]CC)C2=O)cc1 ZINC000008396286 554571032 /nfs/dbraw/zinc/57/10/32/554571032.db2.gz YOGOAOBEWOADIF-HSZRJFAPSA-N 1 1 483.634 5.317 50 30 JKEAMO CCN(CC)c1ccc(/C=C2\C(=O)/C(=C\c3ccc(N(CC)CC)cc3)[C@@H]3CC[C@H]2[N@H+]3C)cc1 ZINC000008398082 554572901 /nfs/dbraw/zinc/57/29/01/554572901.db2.gz HXEFDMVBFPTIBQ-BWLOZZDNSA-N 1 1 457.662 5.892 50 30 JKEAMO CCN(CC)c1ccc(/C=C2\C(=O)/C(=C\c3ccc(N(CC)CC)cc3)[C@@H]3CC[C@H]2[N@@H+]3C)cc1 ZINC000008398082 554572903 /nfs/dbraw/zinc/57/29/03/554572903.db2.gz HXEFDMVBFPTIBQ-BWLOZZDNSA-N 1 1 457.662 5.892 50 30 JKEAMO CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC[N@H+]5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000008789571 554682079 /nfs/dbraw/zinc/68/20/79/554682079.db2.gz XRKFVYSOSJXHRG-FYKWJRINSA-N 1 1 481.721 6.498 50 30 biogenic JKEAMO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](Cc3ccc(F)cc3)CC2)c1CCC(C)C ZINC000020057853 555621059 /nfs/dbraw/zinc/62/10/59/555621059.db2.gz SOJYRIIHAYIGRM-UHFFFAOYSA-N 1 1 469.608 5.718 50 30 JKEAMO COc1ccc([C@H]2CCCCC[N@@H+]2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)cc1 ZINC000014074906 555679525 /nfs/dbraw/zinc/67/95/25/555679525.db2.gz AKISWUGQRKCZJY-HHHXNRCGSA-N 1 1 488.607 5.728 50 30 JKEAMO COc1ccc([C@H]2CCCCC[N@H+]2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)cc1 ZINC000014074906 555679530 /nfs/dbraw/zinc/67/95/30/555679530.db2.gz AKISWUGQRKCZJY-HHHXNRCGSA-N 1 1 488.607 5.728 50 30 JKEAMO Cc1cc(C)c(/N=C2/[C@@H](N3CC[NH+](C)CC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)c(C)c1 ZINC000022937258 555990083 /nfs/dbraw/zinc/99/00/83/555990083.db2.gz POIGQLJDDMEEDU-NSSHJNEVSA-N 1 1 493.095 5.909 50 30 JKEAMO N#Cc1c(NC(=O)c2ccccc2Oc2ccccc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153757 556024540 /nfs/dbraw/zinc/02/45/40/556024540.db2.gz DPUNDTGOSJOZNO-UHFFFAOYSA-N 1 1 465.578 6.223 50 30 JKEAMO N#Cc1c(NC(=O)c2ccccc2Oc2ccccc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153757 556024543 /nfs/dbraw/zinc/02/45/43/556024543.db2.gz DPUNDTGOSJOZNO-UHFFFAOYSA-N 1 1 465.578 6.223 50 30 JKEAMO C[NH+]1CCN(c2nc3ccccc3nc2Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)CC1 ZINC000012560098 556051723 /nfs/dbraw/zinc/05/17/23/556051723.db2.gz RCCQRWZZNGUOAQ-UHFFFAOYSA-N 1 1 486.579 5.924 50 30 JKEAMO Cc1ccc(OCc2nc(C#N)c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)o2)c(C)c1 ZINC000027794132 556307616 /nfs/dbraw/zinc/30/76/16/556307616.db2.gz DXUIOIXZHWDIKH-UHFFFAOYSA-N 1 1 478.596 5.654 50 30 JKEAMO C=CCc1cccc2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)oc21 ZINC000019757131 556366425 /nfs/dbraw/zinc/36/64/25/556366425.db2.gz PEYFSBTXDFFVTM-UHFFFAOYSA-N 1 1 464.565 5.069 50 30 JKEAMO Cc1ccc([NH+]=C(NN=Cc2cn(-c3ccccc3)nc2-c2ccccc2)c2ccccc2)cc1 ZINC000031817352 556407497 /nfs/dbraw/zinc/40/74/97/556407497.db2.gz UBPZFTXOVFFVGL-NJZRLIGZSA-N 1 1 455.565 6.741 50 30 JKEAMO N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000032624595 556454536 /nfs/dbraw/zinc/45/45/36/556454536.db2.gz WWJFUHPOFNTXJV-JOCHJYFZSA-N 1 1 471.388 6.071 50 30 JKEAMO N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000032624597 556454571 /nfs/dbraw/zinc/45/45/71/556454571.db2.gz WWJFUHPOFNTXJV-QFIPXVFZSA-N 1 1 471.388 6.071 50 30 JKEAMO COc1ccc(CC(=O)NC(Nc2ccccc2)=[NH+]CCc2c[nH]c3ccccc23)cc1OC ZINC000032943080 556553645 /nfs/dbraw/zinc/55/36/45/556553645.db2.gz GQVOWDVUNAIILZ-UHFFFAOYSA-N 1 1 456.546 5.204 50 30 biogenic JKEAMO CC[NH+](CC)c1ccc(NC2=C(N(C(C)=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1 ZINC000008446452 569590659 /nfs/dbraw/zinc/59/06/59/569590659.db2.gz PCVGNMSGWJDBME-UHFFFAOYSA-N 1 1 453.542 5.289 50 30 JKEAMO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C)[N@H+](C)CC3)OCO2 ZINC000033916355 569637614 /nfs/dbraw/zinc/63/76/14/569637614.db2.gz MURVJQSDIIPTEC-GTTGMRKWSA-N 1 1 479.661 6.721 50 30 biogenic JKEAMO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C)[N@@H+](C)CC3)OCO2 ZINC000033916355 569637615 /nfs/dbraw/zinc/63/76/15/569637615.db2.gz MURVJQSDIIPTEC-GTTGMRKWSA-N 1 1 479.661 6.721 50 30 biogenic JKEAMO C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1ccccc1)[N@H+](Cc1cccc(C)c1)CC2 ZINC000034671762 569640966 /nfs/dbraw/zinc/64/09/66/569640966.db2.gz VLEBNTGUJFPQII-FQLXRVMXSA-N 1 1 454.614 5.602 50 30 JKEAMO COc1cc(C#N)ccc1O[C@@H](CC[NH+]1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1 ZINC000034727252 569653017 /nfs/dbraw/zinc/65/30/17/569653017.db2.gz KIJWJHADFLSAOZ-SANMLTNESA-N 1 1 459.565 5.034 50 30 JKEAMO C=CCc1cc(-c2cc(CC=C)c(O)c(C[NH+]3CCCCCC3)c2)cc(C[NH+]2CCCCCC2)c1[O-] ZINC000071766955 569697381 /nfs/dbraw/zinc/69/73/81/569697381.db2.gz RFCNFCJLYXCRJZ-UHFFFAOYSA-N 1 1 488.716 6.974 50 30 JKEAMO COc1ccc(OC)c([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+]2CCCCC2)c1 ZINC000035671873 569706401 /nfs/dbraw/zinc/70/64/01/569706401.db2.gz CMZZNIRKDIWORA-HSZRJFAPSA-N 1 1 496.995 5.435 50 30 JKEAMO COc1cc(Br)cc(/C=N\c2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)c1O ZINC000097137930 569744577 /nfs/dbraw/zinc/74/45/77/569744577.db2.gz DVWJJDKSDPNFBG-ZRGSRPPYSA-N 1 1 482.403 5.405 50 30 JKEAMO COc1cc(Br)cc(/C=N\c2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)c1O ZINC000097137930 569744578 /nfs/dbraw/zinc/74/45/78/569744578.db2.gz DVWJJDKSDPNFBG-ZRGSRPPYSA-N 1 1 482.403 5.405 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316016 569762058 /nfs/dbraw/zinc/76/20/58/569762058.db2.gz MTQNFOCJIAFBNN-DEOSSOPVSA-N 1 1 487.600 5.347 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316016 569762059 /nfs/dbraw/zinc/76/20/59/569762059.db2.gz MTQNFOCJIAFBNN-DEOSSOPVSA-N 1 1 487.600 5.347 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F ZINC000036316148 569762067 /nfs/dbraw/zinc/76/20/67/569762067.db2.gz UTJNOOMQKOWKTH-OAQYLSRUSA-N 1 1 455.549 5.697 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C(C)C ZINC000036316387 569762851 /nfs/dbraw/zinc/76/28/51/569762851.db2.gz QCISBSFIYOSABL-HSZRJFAPSA-N 1 1 479.621 5.010 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036316488 569763010 /nfs/dbraw/zinc/76/30/10/569763010.db2.gz GXFCLRKZRMJLDI-HSZRJFAPSA-N 1 1 463.597 5.905 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036316528 569763237 /nfs/dbraw/zinc/76/32/37/569763237.db2.gz RTNMFEJTRSBKEE-XMMPIXPASA-N 1 1 463.597 5.905 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036316529 569763316 /nfs/dbraw/zinc/76/33/16/569763316.db2.gz RTNMFEJTRSBKEE-DEOSSOPVSA-N 1 1 463.597 5.905 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036316533 569763322 /nfs/dbraw/zinc/76/33/22/569763322.db2.gz JGWDLCKSIKKTND-XMMPIXPASA-N 1 1 479.596 5.142 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@H](C)CC ZINC000036346187 569769206 /nfs/dbraw/zinc/76/92/06/569769206.db2.gz MZTSYQCOLIITOY-RDGATRHJSA-N 1 1 463.622 5.445 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000036346201 569769249 /nfs/dbraw/zinc/76/92/49/569769249.db2.gz BPPSIQDCNBCDTL-VPUSJEBWSA-N 1 1 475.633 5.590 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000036346201 569769250 /nfs/dbraw/zinc/76/92/50/569769250.db2.gz BPPSIQDCNBCDTL-VPUSJEBWSA-N 1 1 475.633 5.590 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000036346202 569769343 /nfs/dbraw/zinc/76/93/43/569769343.db2.gz BPPSIQDCNBCDTL-XNMGPUDCSA-N 1 1 475.633 5.590 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000036346202 569769344 /nfs/dbraw/zinc/76/93/44/569769344.db2.gz BPPSIQDCNBCDTL-XNMGPUDCSA-N 1 1 475.633 5.590 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@@H](C)CC ZINC000036346188 569769365 /nfs/dbraw/zinc/76/93/65/569769365.db2.gz MZTSYQCOLIITOY-DHLKQENFSA-N 1 1 463.622 5.445 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)[C@@H](C)CC ZINC000036346320 569769509 /nfs/dbraw/zinc/76/95/09/569769509.db2.gz NODXUYHRLGBUFI-RDPSFJRHSA-N 1 1 467.585 5.276 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000036346405 569769625 /nfs/dbraw/zinc/76/96/25/569769625.db2.gz CVOJLPZAEMACGD-RSXGOPAZSA-N 1 1 479.596 5.420 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000036346405 569769626 /nfs/dbraw/zinc/76/96/26/569769626.db2.gz CVOJLPZAEMACGD-RSXGOPAZSA-N 1 1 479.596 5.420 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346642 569770321 /nfs/dbraw/zinc/77/03/21/569770321.db2.gz STDOFURREPTDOW-HSZRJFAPSA-N 1 1 471.548 5.025 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346623 569770342 /nfs/dbraw/zinc/77/03/42/569770342.db2.gz PKUWGIVJYQFMRH-HSZRJFAPSA-N 1 1 471.548 5.027 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346623 569770343 /nfs/dbraw/zinc/77/03/43/569770343.db2.gz PKUWGIVJYQFMRH-HSZRJFAPSA-N 1 1 471.548 5.027 50 30 JKEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)Cc1ccccc1 ZINC000036346803 569770888 /nfs/dbraw/zinc/77/08/88/569770888.db2.gz XWIGUNKSARICTR-MHZLTWQESA-N 1 1 495.623 5.201 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)[C@@H](C)CC ZINC000036346820 569771069 /nfs/dbraw/zinc/77/10/69/569771069.db2.gz VFPDOJQRUDRABS-UPVQGACJSA-N 1 1 463.622 5.352 50 30 JKEAMO Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CC[NH+](Cc5ccccc5)CC4)o3)o2)cc1C ZINC000039404151 569809786 /nfs/dbraw/zinc/80/97/86/569809786.db2.gz DFYUZUORFOTRLA-UHFFFAOYSA-N 1 1 468.557 5.324 50 30 JKEAMO CCCCCCCCCC(=O)O[C@@H](C)C[N@@H+](C)CC/C=C1\c2ccccc2CSc2ccccc21 ZINC000104444041 569845737 /nfs/dbraw/zinc/84/57/37/569845737.db2.gz QWHXCAADHKWWPH-DYMLFOFBSA-N 1 1 493.757 8.118 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1 ZINC000105003718 569849357 /nfs/dbraw/zinc/84/93/57/569849357.db2.gz HXCHHCFKIDHCNU-ZEQKJWHPSA-N 1 1 484.706 5.415 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)C[C@@H]1CCCO1 ZINC000105003501 569849494 /nfs/dbraw/zinc/84/94/94/569849494.db2.gz AOLKGHMBDHOWET-ZEQRLZLVSA-N 1 1 496.051 5.935 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)C[C@@H]1CCCO1 ZINC000105003501 569849495 /nfs/dbraw/zinc/84/94/95/569849495.db2.gz AOLKGHMBDHOWET-ZEQRLZLVSA-N 1 1 496.051 5.935 50 30 JKEAMO C=C[C@](C)(O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C[C@@H]1CCCO1 ZINC000105003778 569849497 /nfs/dbraw/zinc/84/94/97/569849497.db2.gz UYKMXNCWHIEUAF-CUBQBAPOSA-N 1 1 461.606 5.106 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](C)CC ZINC000105004377 569849647 /nfs/dbraw/zinc/84/96/47/569849647.db2.gz QFMIYLVAGWCURM-KJWPAHLWSA-N 1 1 488.669 5.067 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000105007568 569849998 /nfs/dbraw/zinc/84/99/98/569849998.db2.gz ZIZZEPHWHZTYEQ-VWNXMTODSA-N 1 1 493.648 5.400 50 30 JKEAMO COc1ccc([C@](C#N)(CCC[N@@H+](C)CCc2cccc(OC)c2OC)C(C)C)cc1OC ZINC000230509624 570046425 /nfs/dbraw/zinc/04/64/25/570046425.db2.gz GFUFSWDVBPBNNN-MHZLTWQESA-N 1 1 454.611 5.093 50 30 JKEAMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccccc21 ZINC000245253550 570059573 /nfs/dbraw/zinc/05/95/73/570059573.db2.gz HBUSAPPKXSJFPL-FSLFQGKYSA-N 1 1 482.668 6.718 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](C)CC ZINC000245280451 570061938 /nfs/dbraw/zinc/06/19/38/570061938.db2.gz QYMFONQOIIXRFD-RZPFDVGOSA-N 1 1 484.706 5.237 50 30 JKEAMO C=C(C)[C@@H]1CC=C(C[N@H+]2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NCc2cccnc2)CC1 ZINC000299775544 570176094 /nfs/dbraw/zinc/17/60/94/570176094.db2.gz JYRRNWBSRDKITQ-RCXJIHSJSA-N 1 1 465.638 5.375 50 30 JKEAMO CC1(C)CC(N=Nc2nc(C(Cl)(Cl)Cl)nc3ccccc32)=CC([NH+]2CCOCC2)C1 ZINC000334157872 570184207 /nfs/dbraw/zinc/18/42/07/570184207.db2.gz SVTCZVFKZOWHKZ-UHFFFAOYSA-N 1 1 468.816 5.261 50 30 JKEAMO CC(C)CC[NH+](CCC(C)C)CC(=O)[C@H](C#N)c1nc(-c2ccc(Br)cc2)cs1 ZINC000003171420 194233940 /nfs/dbraw/zinc/23/39/40/194233940.db2.gz LHLKNOBQDONMQU-FQEVSTJZSA-N 1 1 476.484 6.143 50 30 JKEAMO C=CCCC(=O)N1CCCC[C@@H]1CCOc1cccc(C[N@H+](C)Cc2cccc3cccnc32)c1 ZINC000011983258 518692106 /nfs/dbraw/zinc/69/21/06/518692106.db2.gz TZCPNVRITXTUHU-HHHXNRCGSA-N 1 1 471.645 5.983 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000036309524 518712348 /nfs/dbraw/zinc/71/23/48/518712348.db2.gz SCIVOUASCNXNDG-BVAGGSTKSA-N 1 1 484.706 5.237 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)CC1CC1 ZINC000036309250 518712669 /nfs/dbraw/zinc/71/26/69/518712669.db2.gz BRVAUMFGJHTJJX-SQHAQQRYSA-N 1 1 496.717 5.415 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309680 518712794 /nfs/dbraw/zinc/71/27/94/518712794.db2.gz VGKSYHKCHZTQLB-RDGATRHJSA-N 1 1 488.669 5.067 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303789 518713978 /nfs/dbraw/zinc/71/39/78/518713978.db2.gz GVKUNNYPWHTPOG-HSZRJFAPSA-N 1 1 454.014 6.166 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@@H](C)CC ZINC000036305803 518716463 /nfs/dbraw/zinc/71/64/63/518716463.db2.gz XVBZZLWECWBRRH-JTHBVZDNSA-N 1 1 463.622 5.816 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036304273 518716592 /nfs/dbraw/zinc/71/65/92/518716592.db2.gz HIHJRUXXXVXRJU-HSZRJFAPSA-N 1 1 467.560 5.790 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036302641 518717652 /nfs/dbraw/zinc/71/76/52/518717652.db2.gz MZKCROKTYUWJRN-XMMPIXPASA-N 1 1 475.633 5.775 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303648 518722905 /nfs/dbraw/zinc/72/29/05/518722905.db2.gz WKWIGUMQFWLRFW-QHCPKHFHSA-N 1 1 470.013 5.402 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303648 518722911 /nfs/dbraw/zinc/72/29/11/518722911.db2.gz WKWIGUMQFWLRFW-QHCPKHFHSA-N 1 1 470.013 5.402 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036305961 518723594 /nfs/dbraw/zinc/72/35/94/518723594.db2.gz TZYIOLCHRHTVGT-QHCPKHFHSA-N 1 1 463.622 5.673 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036302643 518725316 /nfs/dbraw/zinc/72/53/16/518725316.db2.gz MZKCROKTYUWJRN-DEOSSOPVSA-N 1 1 475.633 5.775 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC)C1CC1 ZINC000036303353 518725946 /nfs/dbraw/zinc/72/59/46/518725946.db2.gz KAWOXMBMBXBFEM-QHCPKHFHSA-N 1 1 491.632 5.536 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036305646 518726105 /nfs/dbraw/zinc/72/61/05/518726105.db2.gz JXXXUSXVVSWAAX-QHCPKHFHSA-N 1 1 461.606 5.427 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036305048 518726668 /nfs/dbraw/zinc/72/66/68/518726668.db2.gz GTBIMFHZBHRHCH-QFIPXVFZSA-N 1 1 466.025 6.072 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C1CC1 ZINC000036305007 518985984 /nfs/dbraw/zinc/98/59/84/518985984.db2.gz JYVBMJRQCJGXDN-NRFANRHFSA-N 1 1 467.997 5.061 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC(C)C ZINC000036307400 518987285 /nfs/dbraw/zinc/98/72/85/518987285.db2.gz UKGXGFLEXZZKMA-QHCPKHFHSA-N 1 1 467.585 5.040 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304196 518990956 /nfs/dbraw/zinc/99/09/56/518990956.db2.gz JDIXPMQTLJUPSN-JOCHJYFZSA-N 1 1 471.548 5.027 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC1CC1 ZINC000036304926 518994098 /nfs/dbraw/zinc/99/40/98/518994098.db2.gz SRMYIVMZFYHISU-RUZDIDTESA-N 1 1 461.606 5.057 50 30 JKEAMO 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/nfs/dbraw/zinc/76/92/10/569769210.db2.gz XGMHMBFCSFHGEP-DEOSSOPVSA-N 1 1 451.586 5.897 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C ZINC000036346518 569769984 /nfs/dbraw/zinc/76/99/84/569769984.db2.gz QKZGDDYURGXCSF-XMMPIXPASA-N 1 1 463.622 5.309 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346624 569770365 /nfs/dbraw/zinc/77/03/65/569770365.db2.gz PKUWGIVJYQFMRH-QHCPKHFHSA-N 1 1 471.548 5.027 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346624 569770366 /nfs/dbraw/zinc/77/03/66/569770366.db2.gz PKUWGIVJYQFMRH-QHCPKHFHSA-N 1 1 471.548 5.027 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036346728 569770623 /nfs/dbraw/zinc/77/06/23/569770623.db2.gz GIMZUJFJBDHHKQ-QHCPKHFHSA-N 1 1 453.533 5.543 50 30 JKEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)Cc1ccccc1 ZINC000036346804 569770768 /nfs/dbraw/zinc/77/07/68/569770768.db2.gz XWIGUNKSARICTR-HHHXNRCGSA-N 1 1 495.623 5.201 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)[C@H](C)CC ZINC000036346819 569771056 /nfs/dbraw/zinc/77/10/56/569771056.db2.gz VFPDOJQRUDRABS-VWNXMTODSA-N 1 1 463.622 5.352 50 30 JKEAMO CCc1cccc(CC)c1NC(=S)N/N=C1/c2ccccc2N(C[N@H+](C)C2CCCCC2)C1=O ZINC000101682705 569802867 /nfs/dbraw/zinc/80/28/67/569802867.db2.gz FOJDRHJTHRBLAP-GNVQSUKOSA-N 1 1 477.678 5.071 50 30 JKEAMO CCc1cccc(CC)c1NC(=S)N/N=C1/c2ccccc2N(C[N@@H+](C)C2CCCCC2)C1=O ZINC000101682705 569802868 /nfs/dbraw/zinc/80/28/68/569802868.db2.gz FOJDRHJTHRBLAP-GNVQSUKOSA-N 1 1 477.678 5.071 50 30 JKEAMO COc1ccc(-c2nc(NCc3ccccc3-c3ccc(C[NH+](C)C)cc3)[nH]c(=O)c2C#N)cc1 ZINC000040130055 569817166 /nfs/dbraw/zinc/81/71/66/569817166.db2.gz HDPSJLFOCVHCGK-UHFFFAOYSA-N 1 1 465.557 5.070 50 30 JKEAMO CCCCCCCCC(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)CC1 ZINC000102996030 569830930 /nfs/dbraw/zinc/83/09/30/569830930.db2.gz MUJZHWSOUNBVKZ-LJAQVGFWSA-N 1 1 495.733 5.507 50 30 JKEAMO CCCCCCCCC(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)CC1 ZINC000102996030 569830932 /nfs/dbraw/zinc/83/09/32/569830932.db2.gz MUJZHWSOUNBVKZ-LJAQVGFWSA-N 1 1 495.733 5.507 50 30 JKEAMO CCCCCCCOc1ccc(C(=O)Nc2ccc3[nH]cc(CC[NH+]4CCOCC4)c3c2)cc1 ZINC000103017020 569831889 /nfs/dbraw/zinc/83/18/89/569831889.db2.gz UGGBSXDRDJNQHX-UHFFFAOYSA-N 1 1 463.622 5.644 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000105007567 569850002 /nfs/dbraw/zinc/85/00/02/569850002.db2.gz ZIZZEPHWHZTYEQ-ISKFKSNPSA-N 1 1 493.648 5.400 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000105009001 569850294 /nfs/dbraw/zinc/85/02/94/569850294.db2.gz SOBKULMCNSWPRB-AHWVRZQESA-N 1 1 479.596 5.420 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000105009001 569850296 /nfs/dbraw/zinc/85/02/96/569850296.db2.gz SOBKULMCNSWPRB-AHWVRZQESA-N 1 1 479.596 5.420 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000105012629 569851140 /nfs/dbraw/zinc/85/11/40/569851140.db2.gz BPPSIQDCNBCDTL-BDYUSTAISA-N 1 1 475.633 5.590 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000105012629 569851142 /nfs/dbraw/zinc/85/11/42/569851142.db2.gz BPPSIQDCNBCDTL-BDYUSTAISA-N 1 1 475.633 5.590 50 30 JKEAMO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc([NH+](CC)CC)cc1 ZINC000052634572 569852439 /nfs/dbraw/zinc/85/24/39/569852439.db2.gz CRBIOUZHCOTCGL-UHFFFAOYSA-N 1 1 481.688 8.160 50 30 JKEAMO CCCC[N@@H+](C)C[C@@H](O)Cn1cc(/C=C\C(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000169616039 569868278 /nfs/dbraw/zinc/86/82/78/569868278.db2.gz IPZJMNOCGXFENG-QOYCNBSOSA-N 1 1 469.423 5.393 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](C)CC ZINC000169679248 569869649 /nfs/dbraw/zinc/86/96/49/569869649.db2.gz QYMFONQOIIXRFD-KJOQGJGQSA-N 1 1 484.706 5.237 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)[C@@H](C)CC ZINC000169680011 569870042 /nfs/dbraw/zinc/87/00/42/569870042.db2.gz VFPDOJQRUDRABS-LADGPHEKSA-N 1 1 463.622 5.352 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)[C@@H](C)CC ZINC000169680349 569870464 /nfs/dbraw/zinc/87/04/64/569870464.db2.gz NODXUYHRLGBUFI-GBXCKJPGSA-N 1 1 467.585 5.276 50 30 JKEAMO CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#CC[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000245226045 570054927 /nfs/dbraw/zinc/05/49/27/570054927.db2.gz GCGPCCBFTOUOSH-UOPKXQBNSA-N 1 1 468.770 7.802 50 30 biogenic JKEAMO CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#CC[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000245226045 570054928 /nfs/dbraw/zinc/05/49/28/570054928.db2.gz GCGPCCBFTOUOSH-UOPKXQBNSA-N 1 1 468.770 7.802 50 30 biogenic JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000245279112 570061301 /nfs/dbraw/zinc/06/13/01/570061301.db2.gz CVOJLPZAEMACGD-AZGAKELHSA-N 1 1 479.596 5.420 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000245279112 570061302 /nfs/dbraw/zinc/06/13/02/570061302.db2.gz CVOJLPZAEMACGD-AZGAKELHSA-N 1 1 479.596 5.420 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@@H](C)CC ZINC000245328317 570065713 /nfs/dbraw/zinc/06/57/13/570065713.db2.gz NAERJJCOOBLMFX-UWDQQESISA-N 1 1 488.669 5.067 50 30 JKEAMO COc1ccc(C=NN2CC[NH+]([C@H]3Cc4ccccc4Sc4ccccc43)CC2)cc1OC ZINC000252623470 570087822 /nfs/dbraw/zinc/08/78/22/570087822.db2.gz OSGPHJWRMBLLFC-QHCPKHFHSA-N 1 1 459.615 5.104 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@H]1CCCO1 ZINC000253389759 570095595 /nfs/dbraw/zinc/09/55/95/570095595.db2.gz FXIXWDAPWYELSF-AZGAKELHSA-N 1 1 475.633 5.535 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@H]1CCCO1 ZINC000253389759 570095596 /nfs/dbraw/zinc/09/55/96/570095596.db2.gz FXIXWDAPWYELSF-AZGAKELHSA-N 1 1 475.633 5.535 50 30 JKEAMO CCCCN1c2ccccc2N=C2C1=C/C(=[NH+]/[C@@H](C)C13CC4CC(CC(C4)C1)C3)N(C)N2CCCC ZINC000334159098 570184477 /nfs/dbraw/zinc/18/44/77/570184477.db2.gz MWJUNUTXACEMQA-PHEOEKTISA-N 1 1 487.736 7.187 50 30 JKEAMO C[NH+]1CCN(c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])CC1 ZINC000004044900 194372173 /nfs/dbraw/zinc/37/21/73/194372173.db2.gz OZPHOUWOQGNFCA-LJAQVGFWSA-N 1 1 496.611 5.809 50 30 JKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+](Cc4ccccc4)Cc4ccc(OC)cc4)[C@H]3C[C@H]12 ZINC000012653403 195077396 /nfs/dbraw/zinc/07/73/96/195077396.db2.gz CAUWLWJBCKQXGA-QVNPJVKASA-N 1 1 459.630 6.012 50 30 biogenic JKEAMO CCOc1cccc2cc(C(=O)Nc3sc4c(c3C#N)CC[N@@H+](Cc3ccccc3)C4)oc21 ZINC000020886037 195236394 /nfs/dbraw/zinc/23/63/94/195236394.db2.gz DVDHEKFDXLRMCN-UHFFFAOYSA-N 1 1 457.555 5.575 50 30 JKEAMO CCOc1cccc2cc(C(=O)Nc3sc4c(c3C#N)CC[N@H+](Cc3ccccc3)C4)oc21 ZINC000020886037 195236396 /nfs/dbraw/zinc/23/63/96/195236396.db2.gz DVDHEKFDXLRMCN-UHFFFAOYSA-N 1 1 457.555 5.575 50 30 JKEAMO Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CC[NH+](Cc5ccccc5)CC4)o3)o2)cc1 ZINC000020891005 195237235 /nfs/dbraw/zinc/23/72/35/195237235.db2.gz MTSJAWCIQKWVCO-UHFFFAOYSA-N 1 1 454.530 5.016 50 30 JKEAMO N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000096346562 130074042 /nfs/dbraw/zinc/07/40/42/130074042.db2.gz MAKRYRMXVIVMDF-UIOOFZCWSA-N 1 1 460.581 5.729 50 30 JKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](Cc4ccco4)Cc4ccc(OC)c(OC)c4)[C@H]3C[C@@H]12 ZINC000008918461 518660880 /nfs/dbraw/zinc/66/08/80/518660880.db2.gz ZMOGVWVUKQZPKM-LWVVDTDHSA-N 1 1 479.617 5.613 50 30 biogenic JKEAMO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)CC1CC1 ZINC000036309249 518712228 /nfs/dbraw/zinc/71/22/28/518712228.db2.gz BRVAUMFGJHTJJX-SHQCIBLASA-N 1 1 496.717 5.415 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000036309523 518712262 /nfs/dbraw/zinc/71/22/62/518712262.db2.gz SCIVOUASCNXNDG-ZEQKJWHPSA-N 1 1 484.706 5.237 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036302815 518712813 /nfs/dbraw/zinc/71/28/13/518712813.db2.gz UCZWYXKNVDDJAI-HSZRJFAPSA-N 1 1 463.622 5.775 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036310128 518712860 /nfs/dbraw/zinc/71/28/60/518712860.db2.gz JYTXCUZKLRTOQR-RSXGOPAZSA-N 1 1 498.733 5.545 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1 ZINC000036305090 518716145 /nfs/dbraw/zinc/71/61/45/518716145.db2.gz NIBZJJPLTQXYHH-JOCHJYFZSA-N 1 1 470.013 5.308 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036305958 518716225 /nfs/dbraw/zinc/71/62/25/518716225.db2.gz TZYIOLCHRHTVGT-HSZRJFAPSA-N 1 1 463.622 5.673 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC)C1CC1 ZINC000036303351 518717964 /nfs/dbraw/zinc/71/79/64/518717964.db2.gz KAWOXMBMBXBFEM-HSZRJFAPSA-N 1 1 491.632 5.536 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1 ZINC000036346756 518722937 /nfs/dbraw/zinc/72/29/37/518722937.db2.gz ODXKCINEZZBMDG-QHCPKHFHSA-N 1 1 455.549 5.790 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC ZINC000036303379 518723663 /nfs/dbraw/zinc/72/36/63/518723663.db2.gz RGVIYGPFDOKARP-QHCPKHFHSA-N 1 1 493.648 5.783 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CC1 ZINC000036305229 518724128 /nfs/dbraw/zinc/72/41/28/518724128.db2.gz KNDCFMSEBVRSTI-QHCPKHFHSA-N 1 1 466.025 6.072 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)Cc1ccccc1 ZINC000036302552 518725903 /nfs/dbraw/zinc/72/59/03/518725903.db2.gz PTCZWHISFDLYDH-MHZLTWQESA-N 1 1 497.639 6.311 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)Cc1ccccc1 ZINC000036302552 518725909 /nfs/dbraw/zinc/72/59/09/518725909.db2.gz PTCZWHISFDLYDH-MHZLTWQESA-N 1 1 497.639 6.311 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306748 518726132 /nfs/dbraw/zinc/72/61/32/518726132.db2.gz AUJBTWKKGRQCNX-QFIPXVFZSA-N 1 1 475.564 5.941 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306748 518726137 /nfs/dbraw/zinc/72/61/37/518726137.db2.gz AUJBTWKKGRQCNX-QFIPXVFZSA-N 1 1 475.564 5.941 50 30 JKEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)CCC ZINC000036309258 518748502 /nfs/dbraw/zinc/74/85/02/518748502.db2.gz NRENJNWYLAWFJV-RDGATRHJSA-N 1 1 470.679 5.025 50 30 JKEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)CCC ZINC000036309258 518748508 /nfs/dbraw/zinc/74/85/08/518748508.db2.gz NRENJNWYLAWFJV-RDGATRHJSA-N 1 1 470.679 5.025 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)C1CC1 ZINC000036305160 518985724 /nfs/dbraw/zinc/98/57/24/518985724.db2.gz UQYLQDXFQFYRKJ-QFIPXVFZSA-N 1 1 467.997 5.061 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000036306170 518985968 /nfs/dbraw/zinc/98/59/68/518985968.db2.gz DNOPZCRSVHTTIJ-GGAORHGYSA-N 1 1 479.621 5.052 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036305057 518987239 /nfs/dbraw/zinc/98/72/39/518987239.db2.gz RAUIFTRRPFVDLE-QFIPXVFZSA-N 1 1 482.024 5.308 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307024 518988017 /nfs/dbraw/zinc/98/80/17/518988017.db2.gz YYYVQDIYPWHSNS-QHCPKHFHSA-N 1 1 491.563 5.177 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307024 518988025 /nfs/dbraw/zinc/98/80/25/518988025.db2.gz YYYVQDIYPWHSNS-QHCPKHFHSA-N 1 1 491.563 5.177 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC(C)C ZINC000036307402 518992937 /nfs/dbraw/zinc/99/29/37/518992937.db2.gz UKGXGFLEXZZKMA-HSZRJFAPSA-N 1 1 467.585 5.040 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036308004 518993383 /nfs/dbraw/zinc/99/33/83/518993383.db2.gz TVJRWGSXTBCSAS-XMMPIXPASA-N 1 1 479.596 5.455 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036308004 518993386 /nfs/dbraw/zinc/99/33/86/518993386.db2.gz TVJRWGSXTBCSAS-XMMPIXPASA-N 1 1 479.596 5.455 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC)CC1CC1 ZINC000036302856 518993900 /nfs/dbraw/zinc/99/39/00/518993900.db2.gz DCCIANOZCMJZIR-XMMPIXPASA-N 1 1 491.632 5.011 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C(C)C ZINC000036304123 518994521 /nfs/dbraw/zinc/99/45/21/518994521.db2.gz IDTBORHVPYJIPB-JOCHJYFZSA-N 1 1 471.548 5.025 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CC1 ZINC000036303613 518994665 /nfs/dbraw/zinc/99/46/65/518994665.db2.gz RBKRJUNWDXYVEM-HSZRJFAPSA-N 1 1 482.024 5.402 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307518 518996205 /nfs/dbraw/zinc/99/62/05/518996205.db2.gz CHVVGGHTTUIBSC-HSZRJFAPSA-N 1 1 491.563 5.177 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307518 518996212 /nfs/dbraw/zinc/99/62/12/518996212.db2.gz CHVVGGHTTUIBSC-HSZRJFAPSA-N 1 1 491.563 5.177 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306376 518996535 /nfs/dbraw/zinc/99/65/35/518996535.db2.gz NQZYXDWZWVHSQO-XMMPIXPASA-N 1 1 487.600 5.347 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306376 518996544 /nfs/dbraw/zinc/99/65/44/518996544.db2.gz NQZYXDWZWVHSQO-XMMPIXPASA-N 1 1 487.600 5.347 50 30 JKEAMO C=CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CC[N@@H+](Cc1ccccc1)C3 ZINC000020813862 519082908 /nfs/dbraw/zinc/08/29/08/519082908.db2.gz XIBOWILCWTWULU-UHFFFAOYSA-N 1 1 451.661 5.800 50 30 JKEAMO C=CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CC[N@H+](Cc1ccccc1)C3 ZINC000020813862 519082919 /nfs/dbraw/zinc/08/29/19/519082919.db2.gz XIBOWILCWTWULU-UHFFFAOYSA-N 1 1 451.661 5.800 50 30 JKEAMO C=CCn1c(SCC[NH+]2CCCCCC2)nnc1C1CCN(Cc2ccc(F)c(F)c2)CC1 ZINC000012325274 519235456 /nfs/dbraw/zinc/23/54/56/519235456.db2.gz MYQITIUUJZLRIC-UHFFFAOYSA-N 1 1 475.653 5.090 50 30 JKEAMO C=C[C@@](C)(O)C[N@@H+](CCC)Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1 ZINC000036308701 519297343 /nfs/dbraw/zinc/29/73/43/519297343.db2.gz KGCDANZMLGKUDB-AREMUKBSSA-N 1 1 470.013 5.784 50 30 JKEAMO C=C[C@@](C)(O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC ZINC000036308707 519299144 /nfs/dbraw/zinc/29/91/44/519299144.db2.gz KIUNKIUTCOOFHC-AREMUKBSSA-N 1 1 470.013 5.784 50 30 JKEAMO C=C[C@](C)(O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC ZINC000036308760 519304540 /nfs/dbraw/zinc/30/45/40/519304540.db2.gz BCLGMOJOWSTMCM-NDEPHWFRSA-N 1 1 479.621 5.393 50 30 JKEAMO CC1(C)C(=O)N(c2ccc(Cl)cc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1[NH+]1CCCCC1 ZINC000021152141 520239911 /nfs/dbraw/zinc/23/99/11/520239911.db2.gz KHLJQUDQVMWMOU-KXMZLSCPSA-N 1 1 454.058 5.935 50 30 JKEAMO CCCN(/C=[NH+]/c1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccco1)CCC ZINC000009763071 521412305 /nfs/dbraw/zinc/41/23/05/521412305.db2.gz CCQSJOOHKWMXDQ-DFKUXCBWSA-N 1 1 450.586 7.117 50 30 JKEAMO COc1c2c(cc3c1[C@@H](C/C(=N/O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)[N@@H+](C)CC3)OCO2 ZINC000020411365 521884850 /nfs/dbraw/zinc/88/48/50/521884850.db2.gz COTWGGIERJHNGH-QCWHOWFGSA-N 1 1 478.633 5.743 50 30 biogenic JKEAMO N#Cc1nc(-c2ccc(COc3ccccc3Cl)o2)oc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000033324476 526784380 /nfs/dbraw/zinc/78/43/80/526784380.db2.gz YIWRQSCGOYBBDF-UHFFFAOYSA-N 1 1 474.948 5.361 50 30 JKEAMO N#Cc1nc(/C=C/c2cccs2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000016768521 526786264 /nfs/dbraw/zinc/78/62/64/526786264.db2.gz GDOUMUUJLSAHAI-BUHFOSPRSA-N 1 1 452.583 5.690 50 30 JKEAMO [NH2+]=C(NOC(=O)Nc1ccc(Cl)cc1)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000012369826 526803235 /nfs/dbraw/zinc/80/32/35/526803235.db2.gz KIAVVJBGQGSKFC-UHFFFAOYSA-N 1 1 499.276 5.855 50 30 JKEAMO [NH2+]=C(NOC(=O)Nc1cccc(Cl)c1)c1ccc(OC(=O)Nc2cccc(Cl)c2)cc1 ZINC000015938207 526803775 /nfs/dbraw/zinc/80/37/75/526803775.db2.gz JZLYJAPILLNHGB-UHFFFAOYSA-N 1 1 459.289 5.473 50 30 JKEAMO [NH2+]=C(Nc1ccc(Oc2ccccc2)cc1)Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1 ZINC000009313261 526811849 /nfs/dbraw/zinc/81/18/49/526811849.db2.gz LTZKITOERKVSAL-UHFFFAOYSA-N 1 1 477.977 5.566 50 30 JKEAMO Cc1ccc(/C=C\C2=Cc3c(C#N)c(NC(=O)C[N@H+](C)C4CCCCC4)sc3C(C)(C)C2)o1 ZINC000004489207 554477779 /nfs/dbraw/zinc/47/77/79/554477779.db2.gz URSRZZFAVLZYBP-QBFSEMIESA-N 1 1 463.647 6.502 50 30 JKEAMO CCCCCCCCCCCCCCCCCC(=O)Nc1c2c([nH+]c3c1CCCC3)CCC2 ZINC000008397409 554572463 /nfs/dbraw/zinc/57/24/63/554572463.db2.gz CISXBMHMTGKCIZ-UHFFFAOYSA-N 1 1 454.743 8.649 50 30 JKEAMO N#Cc1c2nc3ccccc3n2c(N2CC[NH+](Cc3ccccc3Cl)CC2)c2c1CCCC2 ZINC000019911731 555538081 /nfs/dbraw/zinc/53/80/81/555538081.db2.gz AZTHPGNBPLOCNU-UHFFFAOYSA-N 1 1 455.993 5.214 50 30 JKEAMO N#Cc1c2c(sc1NC(=O)CSc1nc3ccccc3s1)C[N@H+](Cc1ccccc1)CC2 ZINC000019913583 555539146 /nfs/dbraw/zinc/53/91/46/555539146.db2.gz SBGRLFWSLHUPBG-UHFFFAOYSA-N 1 1 476.652 5.519 50 30 JKEAMO N#Cc1c2c(sc1NC(=O)CSc1nc3ccccc3s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000019913583 555539148 /nfs/dbraw/zinc/53/91/48/555539148.db2.gz SBGRLFWSLHUPBG-UHFFFAOYSA-N 1 1 476.652 5.519 50 30 JKEAMO C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[N@H+](Cc1ccccc1)C3 ZINC000020033096 555608502 /nfs/dbraw/zinc/60/85/02/555608502.db2.gz OCPKJCFOGVKCEF-UHFFFAOYSA-N 1 1 489.666 5.682 50 30 JKEAMO C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000020033096 555608505 /nfs/dbraw/zinc/60/85/05/555608505.db2.gz OCPKJCFOGVKCEF-UHFFFAOYSA-N 1 1 489.666 5.682 50 30 JKEAMO N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000013778651 555617787 /nfs/dbraw/zinc/61/77/87/555617787.db2.gz UXUHFGHTEQCYSG-UHFFFAOYSA-N 1 1 450.542 5.114 50 30 JKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000020113780 555651554 /nfs/dbraw/zinc/65/15/54/555651554.db2.gz VZJTZHOUQBRIEP-XSCYCRSJSA-N 1 1 484.684 5.708 50 30 biogenic JKEAMO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000020169519 555680480 /nfs/dbraw/zinc/68/04/80/555680480.db2.gz MBFZBSVQXYMEJP-UHFFFAOYSA-N 1 1 472.036 5.986 50 30 JKEAMO N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020325305 555772858 /nfs/dbraw/zinc/77/28/58/555772858.db2.gz YSFCQGDAFBBFFH-UHFFFAOYSA-N 1 1 484.987 5.690 50 30 JKEAMO N#Cc1nc(COc2ccccc2F)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020327637 555773836 /nfs/dbraw/zinc/77/38/36/555773836.db2.gz NFQRBUJHGREBAA-UHFFFAOYSA-N 1 1 468.532 5.176 50 30 JKEAMO C[N@@H+](CCc1c[nH]c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc12)C1CCCCC1 ZINC000022654317 555940792 /nfs/dbraw/zinc/94/07/92/555940792.db2.gz FOIOGNQPYOXZOH-UHFFFAOYSA-N 1 1 467.429 5.746 50 30 JKEAMO N#Cc1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153754 556024549 /nfs/dbraw/zinc/02/45/49/556024549.db2.gz ABLYMHIOFLROTK-UHFFFAOYSA-N 1 1 477.589 5.661 50 30 JKEAMO N#Cc1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153754 556024550 /nfs/dbraw/zinc/02/45/50/556024550.db2.gz ABLYMHIOFLROTK-UHFFFAOYSA-N 1 1 477.589 5.661 50 30 JKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+](Cc4ccco4)Cc4ccc(OC)c(OC)c4)[C@H]3C[C@@H]12 ZINC000012866735 556120675 /nfs/dbraw/zinc/12/06/75/556120675.db2.gz ZMOGVWVUKQZPKM-RJWKWEOPSA-N 1 1 479.617 5.613 50 30 biogenic JKEAMO Cc1ccccc1/C=C/C(=O)c1c(N2CC[NH+](C)CC2)nc2ccc(Cl)cc2c1-c1ccccc1 ZINC000062637615 569613896 /nfs/dbraw/zinc/61/38/96/569613896.db2.gz ORPVWFZUBRONQN-NTCAYCPXSA-N 1 1 482.027 6.512 50 30 JKEAMO COc1ccc(OC)c([C@@H](CNc2oc(COc3ccc(C)cc3C)nc2C#N)[NH+]2CCCCC2)c1 ZINC000035672072 569706320 /nfs/dbraw/zinc/70/63/20/569706320.db2.gz ZGPCXEDVKYEJKQ-XMMPIXPASA-N 1 1 490.604 5.398 50 30 JKEAMO COc1ccc(OC)c([C@H](CNc2oc(COc3ccc(C)cc3C)nc2C#N)[NH+]2CCCCC2)c1 ZINC000035672070 569706332 /nfs/dbraw/zinc/70/63/32/569706332.db2.gz ZGPCXEDVKYEJKQ-DEOSSOPVSA-N 1 1 490.604 5.398 50 30 JKEAMO CCCCCOc1ccc(/N=C2/c3ccccc3N(CN3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000100066941 569752349 /nfs/dbraw/zinc/75/23/49/569752349.db2.gz UCLSPZUWQXZGFB-GCUVURNUSA-N 1 1 496.655 5.498 50 30 JKEAMO COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(/C=[NH+]/C(C)C)=C3Sc2ccc(C)cc2)cc1 ZINC000100346432 569757803 /nfs/dbraw/zinc/75/78/03/569757803.db2.gz SADCPOFLIKPGHL-QNKGDIEWSA-N 1 1 492.688 8.390 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1 ZINC000036301827 569759193 /nfs/dbraw/zinc/75/91/93/569759193.db2.gz LEEXCTGITSPXKP-XMMPIXPASA-N 1 1 466.025 6.166 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1 ZINC000036301667 569759300 /nfs/dbraw/zinc/75/93/00/569759300.db2.gz NMFFORQYHJQDOF-QHCPKHFHSA-N 1 1 484.040 6.174 50 30 JKEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC(C)C ZINC000036301754 569759315 /nfs/dbraw/zinc/75/93/15/569759315.db2.gz MDWYCHOXGHQFPT-DEOSSOPVSA-N 1 1 482.024 5.095 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036316164 569762313 /nfs/dbraw/zinc/76/23/13/569762313.db2.gz AKBRIRWNONMQEF-JOCHJYFZSA-N 1 1 467.560 5.697 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036316352 569762764 /nfs/dbraw/zinc/76/27/64/569762764.db2.gz AUKOWCWOYRTUTF-XMMPIXPASA-N 1 1 477.649 6.021 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316365 569762773 /nfs/dbraw/zinc/76/27/73/569762773.db2.gz VAOODNKBDKUWID-QHCPKHFHSA-N 1 1 479.621 5.011 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316365 569762774 /nfs/dbraw/zinc/76/27/74/569762774.db2.gz VAOODNKBDKUWID-QHCPKHFHSA-N 1 1 479.621 5.011 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036316477 569762977 /nfs/dbraw/zinc/76/29/77/569762977.db2.gz PMNRLCRMKBHIGR-JOCHJYFZSA-N 1 1 467.585 5.142 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036316515 569763287 /nfs/dbraw/zinc/76/32/87/569763287.db2.gz UOQNFICFYKFLHY-HSZRJFAPSA-N 1 1 467.585 5.142 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)[C@@H](C)CC ZINC000036341989 569765141 /nfs/dbraw/zinc/76/51/41/569765141.db2.gz WNFKEFDJZWTUIK-URXFXBBRSA-N 1 1 479.621 5.146 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)[C@@H](C)CC ZINC000036342077 569765284 /nfs/dbraw/zinc/76/52/84/569765284.db2.gz XKXQYDCZFGBMKE-RDPSFJRHSA-N 1 1 467.585 5.276 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036342102 569765437 /nfs/dbraw/zinc/76/54/37/569765437.db2.gz SOBKULMCNSWPRB-RSXGOPAZSA-N 1 1 479.596 5.420 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036342102 569765438 /nfs/dbraw/zinc/76/54/38/569765438.db2.gz SOBKULMCNSWPRB-RSXGOPAZSA-N 1 1 479.596 5.420 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036345813 569768227 /nfs/dbraw/zinc/76/82/27/569768227.db2.gz BVJKDPGECPFZEW-QHCPKHFHSA-N 1 1 467.585 5.140 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC(C)C ZINC000036345844 569768439 /nfs/dbraw/zinc/76/84/39/569768439.db2.gz OILPISZSJXKYQT-RUZDIDTESA-N 1 1 463.622 5.303 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036346541 569770076 /nfs/dbraw/zinc/77/00/76/569770076.db2.gz PKPYEFKYAYFYMU-RUZDIDTESA-N 1 1 459.634 6.075 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346660 569770294 /nfs/dbraw/zinc/77/02/94/569770294.db2.gz QCDHXDRCFHDRGQ-QHCPKHFHSA-N 1 1 455.549 5.790 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F ZINC000036346608 569770312 /nfs/dbraw/zinc/77/03/12/569770312.db2.gz NVYMHPSESMULPB-JOCHJYFZSA-N 1 1 471.548 5.027 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1 ZINC000036346761 569770846 /nfs/dbraw/zinc/77/08/46/569770846.db2.gz RUVXYZUJEXMARR-QHCPKHFHSA-N 1 1 471.548 5.027 50 30 JKEAMO COc1ccc(-c2cc(C(=O)Nc3ccc(N4CC[N@H+]5CCC[C@@H]5C4)cc3)c3c(C)noc3n2)cc1 ZINC000036613750 569778053 /nfs/dbraw/zinc/77/80/53/569778053.db2.gz ZKRVJLLJHSEEJS-JOCHJYFZSA-N 1 1 483.572 5.128 50 30 JKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)C[C@@H]1C ZINC000102996175 569831029 /nfs/dbraw/zinc/83/10/29/569831029.db2.gz OMXIYOJTMCHYKP-IADCTJSHSA-N 1 1 495.733 5.506 50 30 JKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)C[C@@H]1C ZINC000102996175 569831031 /nfs/dbraw/zinc/83/10/31/569831031.db2.gz OMXIYOJTMCHYKP-IADCTJSHSA-N 1 1 495.733 5.506 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)CC1CC1 ZINC000105003318 569849194 /nfs/dbraw/zinc/84/91/94/569849194.db2.gz BRVAUMFGJHTJJX-IGKIAQTJSA-N 1 1 496.717 5.415 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@@H]1CCCO1 ZINC000105003623 569849373 /nfs/dbraw/zinc/84/93/73/569849373.db2.gz OQDMEFALMFBRIB-IGKIAQTJSA-N 1 1 491.632 5.290 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@@H]1CCCO1 ZINC000105003623 569849375 /nfs/dbraw/zinc/84/93/75/569849375.db2.gz OQDMEFALMFBRIB-IGKIAQTJSA-N 1 1 491.632 5.290 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](C)CC ZINC000105004466 569849865 /nfs/dbraw/zinc/84/98/65/569849865.db2.gz NAERJJCOOBLMFX-KJWPAHLWSA-N 1 1 488.669 5.067 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)[C@H](C)CC ZINC000105012884 569851290 /nfs/dbraw/zinc/85/12/90/569851290.db2.gz NODXUYHRLGBUFI-HYBUGGRVSA-N 1 1 467.585 5.276 50 30 JKEAMO CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@](C)(O)C#CC[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000245226044 570054965 /nfs/dbraw/zinc/05/49/65/570054965.db2.gz GCGPCCBFTOUOSH-QMMMHVTISA-N 1 1 468.770 7.802 50 30 biogenic JKEAMO CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@](C)(O)C#CC[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000245226044 570054967 /nfs/dbraw/zinc/05/49/67/570054967.db2.gz GCGPCCBFTOUOSH-QMMMHVTISA-N 1 1 468.770 7.802 50 30 biogenic JKEAMO FC(F)(F)c1cc(NC=CC=[NH+]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000245240518 570058122 /nfs/dbraw/zinc/05/81/22/570058122.db2.gz YRUIBEKLLDGFKP-ZZUAOQGWSA-N 1 1 494.279 8.090 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](C)CC ZINC000245280452 570061956 /nfs/dbraw/zinc/06/19/56/570061956.db2.gz QYMFONQOIIXRFD-VIICAESSSA-N 1 1 484.706 5.237 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000245280760 570061976 /nfs/dbraw/zinc/06/19/76/570061976.db2.gz SCIVOUASCNXNDG-JYFHCDHNSA-N 1 1 484.706 5.237 50 30 JKEAMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc21 ZINC000252635712 570089867 /nfs/dbraw/zinc/08/98/67/570089867.db2.gz WZTSLYRAKJXSPS-HTZVEHDQSA-N 1 1 484.640 6.335 50 30 JKEAMO COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000263586384 570171767 /nfs/dbraw/zinc/17/17/67/570171767.db2.gz TZBYNGNKMRMZJP-UUFJRPOVSA-N 1 1 498.667 5.275 50 30 biogenic JKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](Cc4ccccc4)Cc4ccc(OC)cc4)[C@H]3C[C@H]12 ZINC000012653400 195077238 /nfs/dbraw/zinc/07/72/38/195077238.db2.gz CAUWLWJBCKQXGA-FZFMXQKPSA-N 1 1 459.630 6.012 50 30 biogenic JKEAMO N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000096346563 130074098 /nfs/dbraw/zinc/07/40/98/130074098.db2.gz MAKRYRMXVIVMDF-FTJBHMTQSA-N 1 1 460.581 5.729 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1 ZINC000036309239 518714063 /nfs/dbraw/zinc/71/40/63/518714063.db2.gz HXCHHCFKIDHCNU-BVAGGSTKSA-N 1 1 484.706 5.415 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC ZINC000036303377 518714198 /nfs/dbraw/zinc/71/41/98/518714198.db2.gz RGVIYGPFDOKARP-HSZRJFAPSA-N 1 1 493.648 5.783 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036303115 518715218 /nfs/dbraw/zinc/71/52/18/518715218.db2.gz KVVWNHKATQHKKI-JOCHJYFZSA-N 1 1 467.585 5.142 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036303115 518715225 /nfs/dbraw/zinc/71/52/25/518715225.db2.gz KVVWNHKATQHKKI-JOCHJYFZSA-N 1 1 467.585 5.142 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)CC(C)C ZINC000036305699 518715782 /nfs/dbraw/zinc/71/57/82/518715782.db2.gz SCGDAKBEHPCYDR-HSZRJFAPSA-N 1 1 463.622 5.673 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036308028 518715867 /nfs/dbraw/zinc/71/58/67/518715867.db2.gz JDIBEJLZBOXTCD-RUZDIDTESA-N 1 1 477.624 6.466 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036303288 518715889 /nfs/dbraw/zinc/71/58/89/518715889.db2.gz BOCDOASZLHHNKH-HSZRJFAPSA-N 1 1 467.585 5.142 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036303288 518715895 /nfs/dbraw/zinc/71/58/95/518715895.db2.gz BOCDOASZLHHNKH-HSZRJFAPSA-N 1 1 467.585 5.142 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036307943 518716489 /nfs/dbraw/zinc/71/64/89/518716489.db2.gz ONYHDSBRAOCGCY-XMMPIXPASA-N 1 1 477.624 6.466 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307506 518718314 /nfs/dbraw/zinc/71/83/14/518718314.db2.gz PLKVVMSYUGKTPI-HSZRJFAPSA-N 1 1 475.564 5.941 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307506 518718316 /nfs/dbraw/zinc/71/83/16/518718316.db2.gz PLKVVMSYUGKTPI-HSZRJFAPSA-N 1 1 475.564 5.941 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306363 518718374 /nfs/dbraw/zinc/71/83/74/518718374.db2.gz JGSMBAVIEYPBCN-XMMPIXPASA-N 1 1 471.601 6.110 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306363 518718380 /nfs/dbraw/zinc/71/83/80/518718380.db2.gz JGSMBAVIEYPBCN-XMMPIXPASA-N 1 1 471.601 6.110 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036303323 518718427 /nfs/dbraw/zinc/71/84/27/518718427.db2.gz ZYCFJGRYFCUHGF-RSXGOPAZSA-N 1 1 493.623 5.674 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036303323 518718432 /nfs/dbraw/zinc/71/84/32/518718432.db2.gz ZYCFJGRYFCUHGF-RSXGOPAZSA-N 1 1 493.623 5.674 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307012 518718623 /nfs/dbraw/zinc/71/86/23/518718623.db2.gz BTPJXXMKLQAODX-HSZRJFAPSA-N 1 1 475.564 5.941 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307012 518718626 /nfs/dbraw/zinc/71/86/26/518718626.db2.gz BTPJXXMKLQAODX-HSZRJFAPSA-N 1 1 475.564 5.941 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036303061 518723132 /nfs/dbraw/zinc/72/31/32/518723132.db2.gz YPETZWUOKNPGHF-DEOSSOPVSA-N 1 1 463.622 5.311 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036303061 518723139 /nfs/dbraw/zinc/72/31/39/518723139.db2.gz YPETZWUOKNPGHF-DEOSSOPVSA-N 1 1 463.622 5.311 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)C1CC1 ZINC000036305146 518723190 /nfs/dbraw/zinc/72/31/90/518723190.db2.gz LECOZSDPGJXOGI-QFIPXVFZSA-N 1 1 451.998 5.824 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1nc(=O)c2c(-c3cccc(OC)c3)csc2[nH]1)C1CCCCC1 ZINC000036207910 518725086 /nfs/dbraw/zinc/72/50/86/518725086.db2.gz TVCZYTYWUCGAFP-FQEVSTJZSA-N 1 1 467.635 5.122 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1)CC1CC1 ZINC000036301907 518725384 /nfs/dbraw/zinc/72/53/84/518725384.db2.gz WJNQYZFSYPFBMA-DEOSSOPVSA-N 1 1 466.025 6.166 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306366 518725430 /nfs/dbraw/zinc/72/54/30/518725430.db2.gz JGSMBAVIEYPBCN-DEOSSOPVSA-N 1 1 471.601 6.110 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306366 518725435 /nfs/dbraw/zinc/72/54/35/518725435.db2.gz JGSMBAVIEYPBCN-DEOSSOPVSA-N 1 1 471.601 6.110 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036316353 518725631 /nfs/dbraw/zinc/72/56/31/518725631.db2.gz AUKOWCWOYRTUTF-DEOSSOPVSA-N 1 1 477.649 6.021 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304194 518983621 /nfs/dbraw/zinc/98/36/21/518983621.db2.gz JDIXPMQTLJUPSN-QFIPXVFZSA-N 1 1 471.548 5.027 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C1CC1 ZINC000036303766 518985646 /nfs/dbraw/zinc/98/56/46/518985646.db2.gz UPLGYZUVSPWQCS-QHCPKHFHSA-N 1 1 467.997 5.154 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C1CC1 ZINC000036303766 518985649 /nfs/dbraw/zinc/98/56/49/518985649.db2.gz UPLGYZUVSPWQCS-QHCPKHFHSA-N 1 1 467.997 5.154 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC1CC1 ZINC000036304924 518987102 /nfs/dbraw/zinc/98/71/02/518987102.db2.gz SRMYIVMZFYHISU-VWLOTQADSA-N 1 1 461.606 5.057 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000036304467 518987369 /nfs/dbraw/zinc/98/73/69/518987369.db2.gz ARJWQCZCNHADFZ-QPPBQGQZSA-N 1 1 479.621 5.146 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@@H](C)CC ZINC000036305815 518987404 /nfs/dbraw/zinc/98/74/04/518987404.db2.gz GZDUXHFQIGTJJH-GMAHTHKFSA-N 1 1 479.621 5.052 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306374 518988443 /nfs/dbraw/zinc/98/84/43/518988443.db2.gz NQZYXDWZWVHSQO-DEOSSOPVSA-N 1 1 487.600 5.347 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306374 518988449 /nfs/dbraw/zinc/98/84/49/518988449.db2.gz NQZYXDWZWVHSQO-DEOSSOPVSA-N 1 1 487.600 5.347 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308176 518989653 /nfs/dbraw/zinc/98/96/53/518989653.db2.gz DATFFCQHZAZODH-QHCPKHFHSA-N 1 1 473.573 5.038 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308176 518989661 /nfs/dbraw/zinc/98/96/61/518989661.db2.gz DATFFCQHZAZODH-QHCPKHFHSA-N 1 1 473.573 5.038 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036307958 518993760 /nfs/dbraw/zinc/99/37/60/518993760.db2.gz BUZZLWQBRZNIGR-XMMPIXPASA-N 1 1 493.623 5.703 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036302653 518993971 /nfs/dbraw/zinc/99/39/71/518993971.db2.gz AKYRSDNBKQRYKR-XMMPIXPASA-N 1 1 491.632 5.011 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C(C)C ZINC000036303718 518994538 /nfs/dbraw/zinc/99/45/38/518994538.db2.gz CETYOGVNUMBSKR-HSZRJFAPSA-N 1 1 470.013 5.400 50 30 JKEAMO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2nc3ccccc3s2)CC1 ZINC000014968700 519243976 /nfs/dbraw/zinc/24/39/76/519243976.db2.gz NXFJIKQKFWPVQJ-UHFFFAOYSA-N 1 1 496.105 6.399 50 30 JKEAMO C=C[C@](C)(O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036308850 519303929 /nfs/dbraw/zinc/30/39/29/519303929.db2.gz AJSXTHRZSVCYOQ-NDEPHWFRSA-N 1 1 463.597 6.076 50 30 JKEAMO CC(C)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)cc1 ZINC000035485304 519837575 /nfs/dbraw/zinc/83/75/75/519837575.db2.gz KAINOMYKTSSAJL-NSOVKSMOSA-N 1 1 480.612 5.512 50 30 biogenic JKEAMO Cc1cc(C)c(/N=C2\[C@@H]([NH+]3CCCCC3)C3(CCCCC3)C(=S)N2c2ccccc2Cl)c(C)c1 ZINC000015861773 524214223 /nfs/dbraw/zinc/21/42/23/524214223.db2.gz MAEVTEJGYXYWIL-JNWXKXLUSA-N 1 1 494.148 7.948 50 30 JKEAMO COc1ccccc1-c1nc(C#N)c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)o1 ZINC000020395061 524279033 /nfs/dbraw/zinc/27/90/33/524279033.db2.gz SWVMNYNUQYEVGK-UHFFFAOYSA-N 1 1 450.542 5.133 50 30 aggregator JKEAMO C[C@H](NC(=S)NCCc1ccccc1)[C@@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022785139 525918704 /nfs/dbraw/zinc/91/87/04/525918704.db2.gz ANWUINNDMYCNDD-NVQXNPDNSA-N 1 1 478.731 5.114 50 30 JKEAMO C[C@@H](NC(=S)NCCc1ccccc1)[C@@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022785146 526235790 /nfs/dbraw/zinc/23/57/90/526235790.db2.gz ANWUINNDMYCNDD-GJZUVCINSA-N 1 1 478.731 5.114 50 30 JKEAMO N#CCC1=C(c2ccccc2)[N@@H+](Cc2ccccc2)C[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000009357695 526443444 /nfs/dbraw/zinc/44/34/44/526443444.db2.gz GAAKXEADJLUSGG-IOWSJCHKSA-N 1 1 468.600 7.110 50 30 JKEAMO N#CCC1=C(c2ccccc2)[N@H+](Cc2ccccc2)C[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000009357695 526443448 /nfs/dbraw/zinc/44/34/48/526443448.db2.gz GAAKXEADJLUSGG-IOWSJCHKSA-N 1 1 468.600 7.110 50 30 JKEAMO N#Cc1nc(Cc2cccc3ccccc32)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020357883 526785912 /nfs/dbraw/zinc/78/59/12/526785912.db2.gz LGNBLZYJZBTMFO-UHFFFAOYSA-N 1 1 484.603 6.202 50 30 JKEAMO CC(CO)(CO)/[NH+]=C1\C=CC2=N[C@]34CCCC[C@H]3[C@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 ZINC000002295375 554137453 /nfs/dbraw/zinc/13/74/53/554137453.db2.gz SEIYRZPTGWLSDY-VWMFKWRDSA-N 1 1 479.624 5.106 50 30 JKEAMO CCCC[N@@H+](C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000008430788 554583847 /nfs/dbraw/zinc/58/38/47/554583847.db2.gz IPZJMNOCGXFENG-FZNBYNMYSA-N 1 1 469.423 5.393 50 30 aggregator JKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCC[C@@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@H]12 ZINC000008791302 554684412 /nfs/dbraw/zinc/68/44/12/554684412.db2.gz XLALVLYSXISYON-HATSJDEBSA-N 1 1 485.668 5.701 50 30 biogenic JKEAMO CC[NH+](CC)Cc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC ZINC000008817159 554699581 /nfs/dbraw/zinc/69/95/81/554699581.db2.gz HMFTTWAOFBXAIS-UHFFFAOYSA-N 1 1 465.634 5.937 50 30 JKEAMO COc1ccc(OC)c([C@@H]2[NH+]=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000019890906 555530216 /nfs/dbraw/zinc/53/02/16/555530216.db2.gz PSYKUQJDMPDXNT-QFIPXVFZSA-N 1 1 462.575 5.069 50 30 JKEAMO N#Cc1c2nc3ccccc3n2c(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1-c1ccccc1 ZINC000019911727 555538060 /nfs/dbraw/zinc/53/80/60/555538060.db2.gz BCVWCEXFQHMVIJ-UHFFFAOYSA-N 1 1 477.999 6.002 50 30 JKEAMO COc1ccc(CC[N@@H+](C)CCC[C@@](C#N)(c2ccccc2Br)C(C)C)cc1OC ZINC000013884426 555640594 /nfs/dbraw/zinc/64/05/94/555640594.db2.gz KXOBUGZMWSPKEA-VWLOTQADSA-N 1 1 473.455 5.838 50 30 JKEAMO COc1c2c(cc3c1[C@H](CC(=O)/C=C/C=C(/C)CCC1=C(C)CCCC1(C)C)[N@H+](C)CC3)OCO2 ZINC000020111951 555649059 /nfs/dbraw/zinc/64/90/59/555649059.db2.gz MURVJQSDIIPTEC-ZYOIWULOSA-N 1 1 479.661 6.721 50 30 biogenic JKEAMO COc1c2c(cc3c1[C@H](CC(=O)/C=C/C=C(/C)CCC1=C(C)CCCC1(C)C)[N@@H+](C)CC3)OCO2 ZINC000020111951 555649060 /nfs/dbraw/zinc/64/90/60/555649060.db2.gz MURVJQSDIIPTEC-ZYOIWULOSA-N 1 1 479.661 6.721 50 30 biogenic JKEAMO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000020150033 555666009 /nfs/dbraw/zinc/66/60/09/555666009.db2.gz BXSWBIGJKAAGKP-UHFFFAOYSA-N 1 1 455.581 5.472 50 30 JKEAMO Cc1ccc(-c2ccc(CCC(=O)NCC[C@@H]3CCC[N@@H+]3C)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023435832 556057971 /nfs/dbraw/zinc/05/79/71/556057971.db2.gz HIBVQOJFJVBXOH-VWLOTQADSA-N 1 1 468.645 5.360 50 30 JKEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3nc4ccccc4s3)c(C#N)c(-c3ccsc3)c2C1 ZINC000012950065 556159569 /nfs/dbraw/zinc/15/95/69/556159569.db2.gz GUTOALGEIVYBOS-UHFFFAOYSA-N 1 1 477.640 5.010 50 30 JKEAMO COc1ccc(CC[N@@H+](C)CCC[C@]2(C#N)c3ccccc3CSc3ccccc32)cc1OC ZINC000025584662 556226405 /nfs/dbraw/zinc/22/64/05/556226405.db2.gz OFCOWEVKFPSOIL-LJAQVGFWSA-N 1 1 472.654 6.074 50 30 JKEAMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)c2C)cc1 ZINC000018254829 556316915 /nfs/dbraw/zinc/31/69/15/556316915.db2.gz YYHPBSIMTIRLPQ-LFVJCYFKSA-N 1 1 462.594 5.971 50 30 JKEAMO O=C(CCC(=O)N1CCCCCC1)NC(Nc1ccccc1)=[NH+]CCc1c[nH]c2ccccc12 ZINC000032943156 556553958 /nfs/dbraw/zinc/55/39/58/556553958.db2.gz RSPWSNZMAIOKQP-UHFFFAOYSA-N 1 1 459.594 5.127 50 30 JKEAMO Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CC[NH+](Cc4ccccc4)CC3)o2)o1 ZINC000032999860 569613884 /nfs/dbraw/zinc/61/38/84/569613884.db2.gz VOQAGVLKUPSTGX-UHFFFAOYSA-N 1 1 454.530 5.016 50 30 JKEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3c(Cl)cccc3Cl)c(C#N)c(-c3cccs3)c2C1 ZINC000033781454 569634664 /nfs/dbraw/zinc/63/46/64/569634664.db2.gz PCNZYKVRKKTKQW-UHFFFAOYSA-N 1 1 489.453 5.707 50 30 JKEAMO COc1cc(C#N)ccc1O[C@H](CC[NH+]1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1 ZINC000034727254 569652988 /nfs/dbraw/zinc/65/29/88/569652988.db2.gz KIJWJHADFLSAOZ-AREMUKBSSA-N 1 1 459.565 5.034 50 30 JKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+](Cc4ccccc4)Cc4ccc(OC)cc4)[C@H]3C[C@@H]12 ZINC000035360941 569681999 /nfs/dbraw/zinc/68/19/99/569681999.db2.gz CAUWLWJBCKQXGA-VABWOUDCSA-N 1 1 459.630 6.012 50 30 biogenic JKEAMO COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(CNc2ccc(C)c[nH+]2)[C@H]3c2ccccn2)cc1 ZINC000071787267 569698221 /nfs/dbraw/zinc/69/82/21/569698221.db2.gz OQIXNGMPGJYSDF-PIKZIKFNSA-N 1 1 466.585 5.267 50 30 JKEAMO N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000035671649 569706174 /nfs/dbraw/zinc/70/61/74/569706174.db2.gz ZOHAOMNRJWVCEW-NRFANRHFSA-N 1 1 457.361 5.681 50 30 JKEAMO CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@](C)(O)C#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000095346031 569722225 /nfs/dbraw/zinc/72/22/25/569722225.db2.gz GCGPCCBFTOUOSH-ZFFOCMCDSA-N 1 1 468.770 7.802 50 30 biogenic JKEAMO CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@](C)(O)C#CC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000095346031 569722226 /nfs/dbraw/zinc/72/22/26/569722226.db2.gz GCGPCCBFTOUOSH-ZFFOCMCDSA-N 1 1 468.770 7.802 50 30 biogenic JKEAMO FC(F)(F)c1cc(NC=CC=[NH+]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000100388032 569758566 /nfs/dbraw/zinc/75/85/66/569758566.db2.gz YRUIBEKLLDGFKP-OFVINRFISA-N 1 1 494.279 8.090 50 30 JKEAMO FC(F)(F)c1cc(NC=CC=[NH+]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000100388033 569758577 /nfs/dbraw/zinc/75/85/77/569758577.db2.gz YRUIBEKLLDGFKP-PKMICXTGSA-N 1 1 494.279 8.090 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1 ZINC000036301663 569759205 /nfs/dbraw/zinc/75/92/05/569759205.db2.gz NMFFORQYHJQDOF-HSZRJFAPSA-N 1 1 484.040 6.174 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036316114 569762043 /nfs/dbraw/zinc/76/20/43/569762043.db2.gz SCBQWPKHOOYLNV-QFIPXVFZSA-N 1 1 485.575 5.179 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316017 569762109 /nfs/dbraw/zinc/76/21/09/569762109.db2.gz MTQNFOCJIAFBNN-XMMPIXPASA-N 1 1 487.600 5.347 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316017 569762110 /nfs/dbraw/zinc/76/21/10/569762110.db2.gz MTQNFOCJIAFBNN-XMMPIXPASA-N 1 1 487.600 5.347 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316251 569762271 /nfs/dbraw/zinc/76/22/71/569762271.db2.gz ZOPMJUGXLOFTHA-HHHXNRCGSA-N 1 1 497.639 5.793 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316251 569762272 /nfs/dbraw/zinc/76/22/72/569762272.db2.gz ZOPMJUGXLOFTHA-HHHXNRCGSA-N 1 1 497.639 5.793 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316250 569762277 /nfs/dbraw/zinc/76/22/77/569762277.db2.gz ZOPMJUGXLOFTHA-MHZLTWQESA-N 1 1 497.639 5.793 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316250 569762278 /nfs/dbraw/zinc/76/22/78/569762278.db2.gz ZOPMJUGXLOFTHA-MHZLTWQESA-N 1 1 497.639 5.793 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@@H](C)CC ZINC000036316396 569762797 /nfs/dbraw/zinc/76/27/97/569762797.db2.gz ZIZZEPHWHZTYEQ-UPVQGACJSA-N 1 1 493.648 5.400 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036316508 569763227 /nfs/dbraw/zinc/76/32/27/569763227.db2.gz MDHSPDVVAVARNI-HSZRJFAPSA-N 1 1 451.586 5.905 50 30 JKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036316532 569763284 /nfs/dbraw/zinc/76/32/84/569763284.db2.gz JGWDLCKSIKKTND-DEOSSOPVSA-N 1 1 479.596 5.142 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)CC(C)C ZINC000036341947 569765055 /nfs/dbraw/zinc/76/50/55/569765055.db2.gz PZQTUPFMIXIHBD-DEOSSOPVSA-N 1 1 468.041 6.412 50 30 JKEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)CC(C)C ZINC000036341952 569765112 /nfs/dbraw/zinc/76/51/12/569765112.db2.gz QLPZYXVUPYCCQZ-DEOSSOPVSA-N 1 1 482.024 5.095 50 30 JKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)CC(C)C ZINC000036341950 569765130 /nfs/dbraw/zinc/76/51/30/569765130.db2.gz HWMRWONEGUGLAA-DEOSSOPVSA-N 1 1 484.040 5.648 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC(C)C ZINC000036342029 569765351 /nfs/dbraw/zinc/76/53/51/569765351.db2.gz QPLFITUCPZKTEE-DEOSSOPVSA-N 1 1 451.586 5.897 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC(C)C ZINC000036342033 569765369 /nfs/dbraw/zinc/76/53/69/569765369.db2.gz LQVNTLWMLDEMGP-XMMPIXPASA-N 1 1 467.585 5.134 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C ZINC000036346130 569769098 /nfs/dbraw/zinc/76/90/98/569769098.db2.gz HBPAZHVJTPBGAD-RUZDIDTESA-N 1 1 463.622 5.303 50 30 JKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC(C)C ZINC000036346225 569769288 /nfs/dbraw/zinc/76/92/88/569769288.db2.gz XGMHMBFCSFHGEP-XMMPIXPASA-N 1 1 451.586 5.897 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC(C)C ZINC000036346232 569769304 /nfs/dbraw/zinc/76/93/04/569769304.db2.gz VPZMRKFNQTUOGO-XMMPIXPASA-N 1 1 467.585 5.134 50 30 JKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C1CC1 ZINC000036346485 569769928 /nfs/dbraw/zinc/76/99/28/569769928.db2.gz YSJPISKDCJPFDN-XMMPIXPASA-N 1 1 475.633 6.088 50 30 JKEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C(C)C ZINC000036346476 569769980 /nfs/dbraw/zinc/76/99/80/569769980.db2.gz SDCWJWQGJYOTDK-XMMPIXPASA-N 1 1 491.632 5.018 50 30 JKEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C(C)C ZINC000036346475 569769995 /nfs/dbraw/zinc/76/99/95/569769995.db2.gz SDCWJWQGJYOTDK-DEOSSOPVSA-N 1 1 491.632 5.018 50 30 JKEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036346549 569770160 /nfs/dbraw/zinc/77/01/60/569770160.db2.gz POOGTVIKGBELFH-RUZDIDTESA-N 1 1 475.633 5.311 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C ZINC000036346786 569770799 /nfs/dbraw/zinc/77/07/99/569770799.db2.gz PZHPEYFHLPGMEH-XMMPIXPASA-N 1 1 463.622 5.209 50 30 JKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)CC1 ZINC000102996074 569830944 /nfs/dbraw/zinc/83/09/44/569830944.db2.gz RJDXHXCBFJATMQ-MUUNZHRXSA-N 1 1 481.706 5.117 50 30 JKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)CC1 ZINC000102996074 569830946 /nfs/dbraw/zinc/83/09/46/569830946.db2.gz RJDXHXCBFJATMQ-MUUNZHRXSA-N 1 1 481.706 5.117 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](CC)Cc1nn(-c2ccc(C)cc2)c2c1CN(Cc1ccc(F)cc1)CC2 ZINC000104925731 569847569 /nfs/dbraw/zinc/84/75/69/569847569.db2.gz JELPNHUNASJIPD-SANMLTNESA-N 1 1 476.640 5.027 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CC)Cc1nn(-c2ccc(C)cc2)c2c1CN(Cc1ccc(F)cc1)CC2 ZINC000104925731 569847571 /nfs/dbraw/zinc/84/75/71/569847571.db2.gz JELPNHUNASJIPD-SANMLTNESA-N 1 1 476.640 5.027 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@H](C)CC ZINC000105002114 569848979 /nfs/dbraw/zinc/84/89/79/569848979.db2.gz GZDUXHFQIGTJJH-FYYLOGMGSA-N 1 1 479.621 5.052 50 30 JKEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](O)CCC ZINC000105003833 569849485 /nfs/dbraw/zinc/84/94/85/569849485.db2.gz NRENJNWYLAWFJV-RCZVLFRGSA-N 1 1 470.679 5.025 50 30 JKEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](O)CCC ZINC000105003833 569849486 /nfs/dbraw/zinc/84/94/86/569849486.db2.gz NRENJNWYLAWFJV-RCZVLFRGSA-N 1 1 470.679 5.025 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@H](C)CC ZINC000105012824 569851281 /nfs/dbraw/zinc/85/12/81/569851281.db2.gz MZTSYQCOLIITOY-RCZVLFRGSA-N 1 1 463.622 5.445 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@@H](C)CC ZINC000169677938 569869003 /nfs/dbraw/zinc/86/90/03/569869003.db2.gz NAERJJCOOBLMFX-XTJBDQBJSA-N 1 1 488.669 5.067 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@@H](C)CC ZINC000169680346 569870488 /nfs/dbraw/zinc/87/04/88/569870488.db2.gz MZTSYQCOLIITOY-WIOPSUGQSA-N 1 1 463.622 5.445 50 30 JKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)[C@@H](C)CC ZINC000169680607 569870601 /nfs/dbraw/zinc/87/06/01/569870601.db2.gz XKXQYDCZFGBMKE-GBXCKJPGSA-N 1 1 467.585 5.276 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)CC1CC1 ZINC000230111234 570044993 /nfs/dbraw/zinc/04/49/93/570044993.db2.gz BRVAUMFGJHTJJX-RPLLCQBOSA-N 1 1 496.717 5.415 50 30 JKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@H]1CCCO1 ZINC000245280375 570061899 /nfs/dbraw/zinc/06/18/99/570061899.db2.gz OQDMEFALMFBRIB-RPLLCQBOSA-N 1 1 491.632 5.290 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@H]1CCCO1 ZINC000245280375 570061901 /nfs/dbraw/zinc/06/19/01/570061901.db2.gz OQDMEFALMFBRIB-RPLLCQBOSA-N 1 1 491.632 5.290 50 30 JKEAMO C=CCC[C@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000245329663 570066609 /nfs/dbraw/zinc/06/66/09/570066609.db2.gz VGKSYHKCHZTQLB-WIOPSUGQSA-N 1 1 488.669 5.067 50 30 JKEAMO N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@@H](c1cccc(C(F)(F)F)c1)[NH+]1CCCC1 ZINC000252482564 570081686 /nfs/dbraw/zinc/08/16/86/570081686.db2.gz DJDFPRAPWXCXFS-DEOSSOPVSA-N 1 1 476.502 6.634 50 30 JKEAMO COc1ccc(C=NN2CC[NH+]([C@@H]3Cc4ccccc4Sc4ccccc43)CC2)cc1OC ZINC000252623469 570087772 /nfs/dbraw/zinc/08/77/72/570087772.db2.gz OSGPHJWRMBLLFC-HSZRJFAPSA-N 1 1 459.615 5.104 50 30 JKEAMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(=O)/C=C\c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000252628392 570088973 /nfs/dbraw/zinc/08/89/73/570088973.db2.gz SPAFDBFMKFHNFF-NRXKAVPSSA-N 1 1 489.015 6.091 50 30 JKEAMO CCCCN1c2ccccc2N=C2C1=C/C(=[NH+]\[C@H](C)C13CC4CC(CC(C4)C1)C3)N(C)N2CCCC ZINC000334159096 570184391 /nfs/dbraw/zinc/18/43/91/570184391.db2.gz MWJUNUTXACEMQA-CXBORQPQSA-N 1 1 487.736 7.187 50 30 JKEAMO CCN1c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)F)cc2N(CC)/C1=C/C=[NH+]c1ccccc1 ZINC000334158902 570184502 /nfs/dbraw/zinc/18/45/02/570184502.db2.gz LKMDQMXHXRNRQR-KIBVXZFNSA-N 1 1 499.455 6.289 50 30 JKEAMO