smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC[NH+]1CCCCC1 ZINC000000756965 568472543 /nfs/dbraw/zinc/47/25/43/568472543.db2.gz FEQGFJDPCQGFKN-UHFFFAOYSA-N 1 0 417.553 6.004 50 30 HKEARO N#Cc1c(C(F)(F)F)cc(-c2ccncc2)nc1SCC[NH+]1CCCCCC1 ZINC000000804098 568486488 /nfs/dbraw/zinc/48/64/88/568486488.db2.gz JPJYUNRWGWCOSU-UHFFFAOYSA-N 1 0 406.477 5.002 50 30 HKEARO CC1(C)Cc2c(C#N)c(NC(=O)c3ccc(Cl)cc3Cl)sc2C(C)(C)[NH2+]1 ZINC000000894743 568740669 /nfs/dbraw/zinc/74/06/69/568740669.db2.gz KNVOVGCPUSDVPS-UHFFFAOYSA-N 1 0 408.354 5.338 50 30 HKEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(C)cc1)c1ccnc2ccccc21 ZINC000001017391 568762406 /nfs/dbraw/zinc/76/24/06/568762406.db2.gz IJEDEOROYPBLGO-RHUJPPKVSA-N 1 0 412.533 5.338 50 30 HKEARO N#Cc1c(SCC[NH+]2CCCCCC2)nc(-c2cccs2)cc1C(F)(F)F ZINC000001260768 568909226 /nfs/dbraw/zinc/90/92/26/568909226.db2.gz PRUCOUUHPZSVHB-UHFFFAOYSA-N 1 0 411.518 5.669 50 30 HKEARO COc1ccc(CC[N@H+](C)CCC[C@](C#N)(c2ccccc2C)C(C)C)cc1OC ZINC000001552218 557272351 /nfs/dbraw/zinc/27/23/51/557272351.db2.gz WSTHECAEFYKCPL-AREMUKBSSA-N 1 0 408.586 5.384 50 30 HKEARO C[N+](C)(CCC#CC1(O)c2ccccc2-c2ccccc21)Cc1ccccc1Cl ZINC000001759508 569052062 /nfs/dbraw/zinc/05/20/62/569052062.db2.gz JGGNAHLBDMVAPS-UHFFFAOYSA-N 1 0 402.945 5.226 50 30 HKEARO O[C@](CC#CC[NH+]1CCCCCC1)(c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000001787221 569053089 /nfs/dbraw/zinc/05/30/89/569053089.db2.gz XAVZBLKDUOVTTJ-GDLZYMKVSA-N 1 0 409.573 5.859 50 30 HKEARO O[C@@](CC#CC[NH+]1CCCCCC1)(c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000001787224 569053095 /nfs/dbraw/zinc/05/30/95/569053095.db2.gz XAVZBLKDUOVTTJ-LJAQVGFWSA-N 1 0 409.573 5.859 50 30 HKEARO CC[N+](CC)(CCC#C[C@@](O)(c1ccccc1)C1CCCCC1)Cc1ccccc1 ZINC000001798058 523633463 /nfs/dbraw/zinc/63/34/63/523633463.db2.gz AOWKZOFSNTYSCX-MUUNZHRXSA-N 1 0 404.618 5.905 50 30 HKEARO CC[N+](CC)(CCC#C[C@](O)(c1ccccc1)C1CCCCC1)Cc1ccccc1 ZINC000001798060 523632256 /nfs/dbraw/zinc/63/22/56/523632256.db2.gz AOWKZOFSNTYSCX-NDEPHWFRSA-N 1 0 404.618 5.905 50 30 HKEARO C=CC[N@H+](C[C@H](O)c1ccc(OCc2ccccc2)cc1)[C@@H](C)CCc1ccccc1 ZINC000001821564 568837660 /nfs/dbraw/zinc/83/76/60/568837660.db2.gz KQFNCGWMLBAQJB-FIPFOOKPSA-N 1 0 415.577 5.808 50 30 HKEARO O[C@](C#CC[N+]1(Cc2ccccc2)CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000001822295 526318712 /nfs/dbraw/zinc/31/87/12/526318712.db2.gz MHYOWRSZCDHBTQ-MUUNZHRXSA-N 1 0 402.602 5.659 50 30 HKEARO O[C@@](C#CC[N+]1(Cc2ccccc2)CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000001822296 527680679 /nfs/dbraw/zinc/68/06/79/527680679.db2.gz MHYOWRSZCDHBTQ-NDEPHWFRSA-N 1 0 402.602 5.659 50 30 HKEARO C[C@@H](C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1 ZINC000001955955 557297729 /nfs/dbraw/zinc/29/77/29/557297729.db2.gz LIMTWPITFUAXFV-FQEVSTJZSA-O 1 0 407.493 5.337 50 30 HKEARO C[C@H](C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1 ZINC000001955957 526190676 /nfs/dbraw/zinc/19/06/76/526190676.db2.gz LIMTWPITFUAXFV-HXUWFJFHSA-O 1 0 407.493 5.337 50 30 HKEARO CC(C)[N@H+](CC#C[C@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000002101296 569281491 /nfs/dbraw/zinc/28/14/91/569281491.db2.gz LTKDFKKKYXDIAU-GYGTVUFYSA-N 1 0 417.593 5.998 50 30 biogenic HKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1C[n+]1ccccc1 ZINC000002108522 569283718 /nfs/dbraw/zinc/28/37/18/569283718.db2.gz SYUGLBZIXVZTRT-DAANFHMWSA-N 1 0 422.589 5.500 50 30 HKEARO N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC[NH+]1CCCCCC1 ZINC000002188628 569293453 /nfs/dbraw/zinc/29/34/53/569293453.db2.gz OFWWGIXRAJJKFT-UHFFFAOYSA-N 1 0 419.619 6.317 50 30 HKEARO COc1ccc(C(=NCc2ccc(Br)cc2)c2ccc(OC)cc2)cc1 ZINC000002270629 569326564 /nfs/dbraw/zinc/32/65/64/569326564.db2.gz ZMMQAZODUJEKQR-UHFFFAOYSA-N 1 0 410.311 5.504 50 30 HKEARO CC1([C@@](O)(C#CC[N+]2(Cc3ccccc3)CCCCC2)c2ccccc2)CCCC1 ZINC000002283156 569364279 /nfs/dbraw/zinc/36/42/79/569364279.db2.gz LRTSTYPAORHSQD-MUUNZHRXSA-N 1 0 402.602 5.659 50 30 HKEARO CC1([C@](O)(C#CC[N+]2(Cc3ccccc3)CCCCC2)c2ccccc2)CCCC1 ZINC000002283157 569364270 /nfs/dbraw/zinc/36/42/70/569364270.db2.gz LRTSTYPAORHSQD-NDEPHWFRSA-N 1 0 402.602 5.659 50 30 HKEARO OC1(CC#CC[N+]2(Cc3ccccc3)CCCCC2)c2ccccc2-c2ccccc21 ZINC000002292265 569369488 /nfs/dbraw/zinc/36/94/88/569369488.db2.gz LIMDWTHBECWETM-UHFFFAOYSA-N 1 0 408.565 5.497 50 30 HKEARO C(#Cc1cccc2ccccc12)C[N+]1(CC#Cc2cccc3ccccc23)CCCCC1 ZINC000002294642 569369331 /nfs/dbraw/zinc/36/93/31/569369331.db2.gz HLZDNLMQKXZTIA-UHFFFAOYSA-N 1 0 414.572 6.397 50 30 HKEARO C=CC[N@H+](C[C@@H](O)c1ccc(OCc2ccccc2)cc1)[C@@H](C)CCc1ccccc1 ZINC000002296819 569369429 /nfs/dbraw/zinc/36/94/29/569369429.db2.gz KQFNCGWMLBAQJB-NEKDWFFYSA-N 1 0 415.577 5.808 50 30 HKEARO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2 ZINC000002300551 569372080 /nfs/dbraw/zinc/37/20/80/569372080.db2.gz KMYSTACCJFWPNY-PIPMEXSNSA-N 1 0 415.985 5.046 50 30 biogenic HKEARO C=C(C)C[NH+]1CCN(c2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)cnn32)CC1 ZINC000002432782 569007519 /nfs/dbraw/zinc/00/75/19/569007519.db2.gz FUVKJDFAWKBQKT-UHFFFAOYSA-N 1 0 423.992 5.045 50 30 HKEARO O=C(C[n+]1ccc(-c2cccs2)nc1)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000002529455 557354683 /nfs/dbraw/zinc/35/46/83/557354683.db2.gz ABKPEWPIRDIEJY-UHFFFAOYSA-O 1 0 422.917 5.182 50 30 HKEARO O=C(C[n+]1ccc(Cc2ccc(Cl)cc2)cc1)c1ccc(C2CCCCC2)cc1 ZINC000002597864 557359134 /nfs/dbraw/zinc/35/91/34/557359134.db2.gz UVRNOVLAZDLNHM-UHFFFAOYSA-N 1 0 404.961 6.149 50 30 HKEARO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C)CC1 ZINC000002684056 557367478 /nfs/dbraw/zinc/36/74/78/557367478.db2.gz MLIMOXXPULAJID-UHFFFAOYSA-N 1 0 417.601 5.322 50 30 HKEARO O=C(C[n+]1cc(Br)cc2ccccc21)c1ccc2c(c1)Cc1ccccc1-2 ZINC000002842659 557401615 /nfs/dbraw/zinc/40/16/15/557401615.db2.gz GTJLDUJWHZFJFV-UHFFFAOYSA-N 1 0 415.310 5.344 50 30 HKEARO CC(C)(C)c1cc(/C=[NH+]/CCCN2CCCc3ccccc32)cc(C(C)(C)C)c1O ZINC000002895962 557424305 /nfs/dbraw/zinc/42/43/05/557424305.db2.gz HMLIZHHYAXRSDC-TURZUDJPSA-N 1 0 406.614 6.249 50 30 HKEARO O=C(C[n+]1ccc(CCS[C@H]2Cc3cccc4cccc2c34)cc1)c1ccccc1 ZINC000002949484 557430138 /nfs/dbraw/zinc/43/01/38/557430138.db2.gz NYZOLQMFCJAZNO-SANMLTNESA-N 1 0 410.562 5.583 50 30 HKEARO O=C(C[n+]1ccc(CCS[C@@H]2Cc3cccc4cccc2c34)cc1)c1ccccc1 ZINC000002949486 557430089 /nfs/dbraw/zinc/43/00/89/557430089.db2.gz NYZOLQMFCJAZNO-AREMUKBSSA-N 1 0 410.562 5.583 50 30 HKEARO Cc1ccc(CCSc2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccccc1 ZINC000002972931 557433024 /nfs/dbraw/zinc/43/30/24/557433024.db2.gz SGKCIKUEEBLAAJ-UHFFFAOYSA-N 1 0 404.599 5.798 50 30 HKEARO C=C(C)C[C@H]1CC=C[C@H](CC(=C)C)[N@@H+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000002986718 557436853 /nfs/dbraw/zinc/43/68/53/557436853.db2.gz DGSKIQFMHNWEFR-RBSFLKMASA-N 1 0 403.382 5.112 50 30 HKEARO O=C(C[n+]1ccccc1CCSc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000003002637 557440335 /nfs/dbraw/zinc/44/03/35/557440335.db2.gz NFCGDFGASTUCDR-UHFFFAOYSA-N 1 0 403.354 5.499 50 30 HKEARO O=C(C[n+]1cc(Br)cc2ccccc21)c1ccc(-c2ccccc2)cc1 ZINC000003129730 557449243 /nfs/dbraw/zinc/44/92/43/557449243.db2.gz YVXQBBJREDOAKL-UHFFFAOYSA-N 1 0 403.299 5.440 50 30 HKEARO O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000003154889 557451779 /nfs/dbraw/zinc/45/17/79/557451779.db2.gz CKVJUXOSSHKGRG-UHFFFAOYSA-N 1 0 409.465 5.023 50 30 HKEARO CC[N+](CC)(CC#N)CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 ZINC000003166846 560588513 /nfs/dbraw/zinc/58/85/13/560588513.db2.gz XXFOWIYFQZQZMC-UHFFFAOYSA-N 1 0 422.489 5.262 50 30 HKEARO Cc1cc(C)c(NC(Nc2c(C)cc(C)cc2C)=[NH+]Cc2ccc(Cl)cc2)c(C)c1 ZINC000003178248 568859934 /nfs/dbraw/zinc/85/99/34/568859934.db2.gz PDRKZKZWKILKPR-UHFFFAOYSA-N 1 0 420.000 7.080 50 30 HKEARO Cc1ccc(C(=O)C[n+]2c3cc(C(F)(F)F)ccc3n3c2CCCCC3)cc1C ZINC000003211406 568846707 /nfs/dbraw/zinc/84/67/07/568846707.db2.gz WHWYRHZYTSLJBN-UHFFFAOYSA-N 1 0 401.452 5.174 50 30 HKEARO O=C(C[n+]1c2cc(C(F)(F)F)ccc2n2c1CCCCC2)c1cccc(Cl)c1 ZINC000003211413 568862185 /nfs/dbraw/zinc/86/21/85/568862185.db2.gz IWPUOIPSOAWHGR-UHFFFAOYSA-N 1 0 407.843 5.210 50 30 HKEARO O=C(C[n+]1cccc(-c2nc(-c3ccc4ccccc4c3)cs2)c1)c1cccs1 ZINC000003249309 568848278 /nfs/dbraw/zinc/84/82/78/568848278.db2.gz RRBQGQVGSKMXQE-UHFFFAOYSA-N 1 0 413.547 5.862 50 30 HKEARO C[N@H+](Cc1ccccc1NCC(=O)Nc1ccc(C#N)c(Cl)c1)C1CCCCC1 ZINC000003413484 568898738 /nfs/dbraw/zinc/89/87/38/568898738.db2.gz QTEMLVCFXFWHIS-UHFFFAOYSA-N 1 0 410.949 5.027 50 30 HKEARO C=CCc1cc(/C=[NH+]/Cc2ccccc2)ccc1OCc1ccc(Br)cc1 ZINC000003660977 568867165 /nfs/dbraw/zinc/86/71/65/568867165.db2.gz GGWWMQLLSXDMPJ-YZSQISJMSA-N 1 0 420.350 6.376 50 30 HKEARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1c2ccccc2n(C)c1-c1ccccc1 ZINC000003878738 568869237 /nfs/dbraw/zinc/86/92/37/568869237.db2.gz XKNDOQYVKIKTTR-ZILOHOTNSA-N 1 0 405.562 5.137 50 30 HKEARO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1c2ccccc2n(C)c1-c1ccccc1 ZINC000003878740 568869190 /nfs/dbraw/zinc/86/91/90/568869190.db2.gz XKNDOQYVKIKTTR-NHCICSSKSA-N 1 0 405.562 5.137 50 30 HKEARO COc1ccccc1[C@H](CC/[NH+]=C/c1ccc(N(C)C)cc1)[C@@H]1CCOC(C)(C)C1 ZINC000003999411 568932018 /nfs/dbraw/zinc/93/20/18/568932018.db2.gz SLTNOYPJAFPNDM-WYAFITDCSA-N 1 0 408.586 5.559 50 30 biogenic HKEARO COc1ccccc1[C@H](CC/[NH+]=C/c1ccc(N(C)C)cc1)[C@H]1CCOC(C)(C)C1 ZINC000003999412 568932139 /nfs/dbraw/zinc/93/21/39/568932139.db2.gz SLTNOYPJAFPNDM-RHDSOKEFSA-N 1 0 408.586 5.559 50 30 biogenic HKEARO COc1ccccc1[C@@H](CC/[NH+]=C/c1ccc(N(C)C)cc1)[C@@H]1CCOC(C)(C)C1 ZINC000003999413 568931979 /nfs/dbraw/zinc/93/19/79/568931979.db2.gz SLTNOYPJAFPNDM-CTPCCZEKSA-N 1 0 408.586 5.559 50 30 biogenic HKEARO COc1ccccc1[C@@H](CC/[NH+]=C/c1ccc(N(C)C)cc1)[C@H]1CCOC(C)(C)C1 ZINC000003999414 568932015 /nfs/dbraw/zinc/93/20/15/568932015.db2.gz SLTNOYPJAFPNDM-TVNZHLSHSA-N 1 0 408.586 5.559 50 30 biogenic HKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC(Cc5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000004023044 568933764 /nfs/dbraw/zinc/93/37/64/568933764.db2.gz KRIJJJPVKTUTFZ-ZANOAUCBSA-N 1 0 407.598 5.255 50 30 biogenic HKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+]C(C)C ZINC000004028770 568934091 /nfs/dbraw/zinc/93/40/91/568934091.db2.gz LCUKMHPCBNPUCR-LSAVBLLPSA-N 1 0 401.591 5.662 50 30 biogenic HKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+]C(C)C ZINC000004028771 568934175 /nfs/dbraw/zinc/93/41/75/568934175.db2.gz LCUKMHPCBNPUCR-INWJIATQSA-N 1 0 401.591 5.662 50 30 biogenic HKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+]C(C)(C)C ZINC000004028947 568934200 /nfs/dbraw/zinc/93/42/00/568934200.db2.gz ADSXFPHNMCPJSW-UQNNCVIOSA-N 1 0 415.618 6.052 50 30 biogenic HKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+]C(C)(C)C ZINC000004028948 568934350 /nfs/dbraw/zinc/93/43/50/568934350.db2.gz ADSXFPHNMCPJSW-ZNXSLFQVSA-N 1 0 415.618 6.052 50 30 biogenic HKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)NC)[C@H]1CCc1ccoc1C[NH+](CC)CC ZINC000004029988 568934460 /nfs/dbraw/zinc/93/44/60/568934460.db2.gz HDKCEXUWUBHFTM-CMNQHTDYSA-N 1 0 414.634 5.579 50 30 biogenic HKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)NC)[C@H]1CCc1ccoc1C[NH+](CC)CC ZINC000004029989 568934430 /nfs/dbraw/zinc/93/44/30/568934430.db2.gz HDKCEXUWUBHFTM-CWMWJYQDSA-N 1 0 414.634 5.579 50 30 biogenic HKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H]4CCCC[C@@H]4Cc4ccco4)[C@H]3C[C@@H]12 ZINC000004040187 568880026 /nfs/dbraw/zinc/88/00/26/568880026.db2.gz KBWQXZRWBYAKNJ-OYYSQZJPSA-N 1 0 411.586 5.285 50 30 biogenic HKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H]4CCCC[C@@H]4Cc4ccco4)[C@H]3C[C@H]12 ZINC000004040189 568880042 /nfs/dbraw/zinc/88/00/42/568880042.db2.gz KBWQXZRWBYAKNJ-HWFJPIJWSA-N 1 0 411.586 5.285 50 30 biogenic HKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH+]1CCCC1 ZINC000004043667 568936048 /nfs/dbraw/zinc/93/60/48/568936048.db2.gz UNUUCKOLQOHQFO-CMNQHTDYSA-N 1 0 413.602 5.760 50 30 biogenic HKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH+]1CCCC1 ZINC000004043670 568936021 /nfs/dbraw/zinc/93/60/21/568936021.db2.gz UNUUCKOLQOHQFO-CWMWJYQDSA-N 1 0 413.602 5.760 50 30 biogenic HKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH+](CC)CC ZINC000004044002 568936222 /nfs/dbraw/zinc/93/62/22/568936222.db2.gz GTTCYPNRLFPECI-CMNQHTDYSA-N 1 0 415.618 6.006 50 30 biogenic HKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH+](CC)CC ZINC000004044003 568936246 /nfs/dbraw/zinc/93/62/46/568936246.db2.gz GTTCYPNRLFPECI-CWMWJYQDSA-N 1 0 415.618 6.006 50 30 biogenic HKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)NCCCCCC[NH3+])[C@H]1CCc1ccoc1 ZINC000004064138 568937291 /nfs/dbraw/zinc/93/72/91/568937291.db2.gz CBPBBJSTPXAZBY-JMQONQOQSA-N 1 0 414.634 5.626 50 30 biogenic HKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)NCCCCCC[NH3+])[C@H]1CCc1ccoc1 ZINC000004064139 568937449 /nfs/dbraw/zinc/93/74/49/568937449.db2.gz CBPBBJSTPXAZBY-LJCOXQHRSA-N 1 0 414.634 5.626 50 30 biogenic HKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[n+]1ccccc1 ZINC000004065023 568937596 /nfs/dbraw/zinc/93/75/96/568937596.db2.gz SYUGLBZIXVZTRT-BJDRNOHOSA-N 1 0 422.589 5.500 50 30 biogenic HKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[n+]1ccccc1 ZINC000004065024 568937511 /nfs/dbraw/zinc/93/75/11/568937511.db2.gz SYUGLBZIXVZTRT-IGSOQLKZSA-N 1 0 422.589 5.500 50 30 biogenic HKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CC=C(c5ccc(F)cc5)CC4)[C@H]3C[C@@H]12 ZINC000004073334 568882432 /nfs/dbraw/zinc/88/24/32/568882432.db2.gz FXEGUDBXZJXLRM-HROMDODWSA-N 1 0 409.545 5.229 50 30 biogenic HKEARO CCC[NH+](CCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21 ZINC000004116430 557515854 /nfs/dbraw/zinc/51/58/54/557515854.db2.gz CSTHDURPBCRABU-SGWGQVFISA-N 1 0 410.583 5.082 50 30 HKEARO CCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21 ZINC000004116431 557515818 /nfs/dbraw/zinc/51/58/18/557515818.db2.gz CSTHDURPBCRABU-YVNCXZRQSA-N 1 0 410.583 5.082 50 30 HKEARO CCC[NH+](CCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21 ZINC000004116442 557515849 /nfs/dbraw/zinc/51/58/49/557515849.db2.gz VMANASJNJCMQIT-NSFRLNINSA-N 1 0 404.554 5.020 50 30 HKEARO CCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21 ZINC000004116443 557515783 /nfs/dbraw/zinc/51/57/83/557515783.db2.gz VMANASJNJCMQIT-WOOPDLCSSA-N 1 0 404.554 5.020 50 30 HKEARO CC[C@@](C)(C#CC[NH+]1CCC(Cc2ccccc2)CC1)OCCOCc1ccccc1 ZINC000004174256 568948531 /nfs/dbraw/zinc/94/85/31/568948531.db2.gz KNXHDYRDDFMBDU-NDEPHWFRSA-N 1 0 419.609 5.347 50 30 HKEARO CC[C@](C)(C#CC[NH+]1CCC(Cc2ccccc2)CC1)OCCOCc1ccccc1 ZINC000004174261 568948439 /nfs/dbraw/zinc/94/84/39/568948439.db2.gz KNXHDYRDDFMBDU-MUUNZHRXSA-N 1 0 419.609 5.347 50 30 HKEARO CC(=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc2ccccc2c1 ZINC000004183698 568949744 /nfs/dbraw/zinc/94/97/44/568949744.db2.gz NAHGGULQIGPSGW-UHFFFAOYSA-N 1 0 417.556 5.951 50 30 HKEARO CC1(C)Cc2c(C#N)c(NC(=O)c3ccc(-c4ccccc4)cc3)sc2C(C)(C)[NH2+]1 ZINC000004275304 568962437 /nfs/dbraw/zinc/96/24/37/568962437.db2.gz AHJKJNPDDAJTFE-UHFFFAOYSA-N 1 0 415.562 5.698 50 30 HKEARO CC1(C)Cc2c(C#N)c(NC(=O)c3cc(Cl)sc3Cl)sc2C(C)(C)[NH2+]1 ZINC000004275314 568962423 /nfs/dbraw/zinc/96/24/23/568962423.db2.gz QRZQEKGMKNGHBT-UHFFFAOYSA-N 1 0 414.383 5.400 50 30 HKEARO CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC[NH+](CC)CC ZINC000004312628 568960611 /nfs/dbraw/zinc/96/06/11/568960611.db2.gz VOKUCYZGLDUAJL-UHFFFAOYSA-N 1 0 405.590 5.544 50 30 HKEARO CC(=O)Oc1ccc(-c2ccc(/C=[NH+]/[C@@H](C)C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000004350307 558428321 /nfs/dbraw/zinc/42/83/21/558428321.db2.gz AROJJQRJPIARMD-BLQVOSLNSA-N 1 0 401.550 6.303 50 30 HKEARO CC(=O)Oc1ccc(-c2ccc(/C=[NH+]/[C@H](C)C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000004350308 558428593 /nfs/dbraw/zinc/42/85/93/558428593.db2.gz AROJJQRJPIARMD-RLSPMMBUSA-N 1 0 401.550 6.303 50 30 HKEARO C=CCC[C@@H](O)C[N@@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)C1CCCCC1 ZINC000004357436 558445852 /nfs/dbraw/zinc/44/58/52/558445852.db2.gz RWDFFCAWMWHULH-HHHXNRCGSA-N 1 0 422.657 6.296 50 30 HKEARO C=CCC[C@H](O)C[N@@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)C1CCCCC1 ZINC000004357439 558445796 /nfs/dbraw/zinc/44/57/96/558445796.db2.gz RWDFFCAWMWHULH-MHZLTWQESA-N 1 0 422.657 6.296 50 30 HKEARO CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2 ZINC000004363587 558461180 /nfs/dbraw/zinc/46/11/80/558461180.db2.gz KMYSTACCJFWPNY-RBDMOPTHSA-N 1 0 415.985 5.046 50 30 HKEARO N#Cc1cccc(C[N@H+](Cc2cccn2Cc2ccc(F)cc2)CC2CCCCC2)c1 ZINC000004375746 558476484 /nfs/dbraw/zinc/47/64/84/558476484.db2.gz XGBHLKODBXPNLK-UHFFFAOYSA-N 1 0 415.556 6.130 50 30 HKEARO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH2+]C(C)(C)C ZINC000004425636 558543981 /nfs/dbraw/zinc/54/39/81/558543981.db2.gz ADSXFPHNMCPJSW-STVNMGNLSA-N 1 0 415.618 6.052 50 30 HKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH2+]C(C)(C)C ZINC000004425639 558543939 /nfs/dbraw/zinc/54/39/39/558543939.db2.gz ADSXFPHNMCPJSW-QZGNXELUSA-N 1 0 415.618 6.052 50 30 HKEARO CCC[C@@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H](C)[C@]1(O)C#Cc1ccccc1 ZINC000004478258 558601419 /nfs/dbraw/zinc/60/14/19/558601419.db2.gz NRUFSPVVXJCGNK-RBYKNZBFSA-N 1 0 409.573 5.907 50 30 HKEARO CCCN(CCC)[P+](Cc1ccccc1)(N(CCC)CCC)N(CCC)CCC ZINC000004530656 558654994 /nfs/dbraw/zinc/65/49/94/558654994.db2.gz XXGDQGNPUBOPIT-UHFFFAOYSA-N 1 0 422.662 7.315 50 30 HKEARO Cc1cc2c(cc1C)[n+](CC(=O)c1ccc3ccccc3c1)cn2Cc1ccccc1 ZINC000004542218 569012477 /nfs/dbraw/zinc/01/24/77/569012477.db2.gz HITSORGTXKJYLQ-UHFFFAOYSA-N 1 0 405.521 5.630 50 30 HKEARO CC[C@@](C)(C#CC[NH+]1CCCCC1)OCCOC(c1ccccc1)c1ccccc1 ZINC000004667614 558877926 /nfs/dbraw/zinc/87/79/26/558877926.db2.gz CIUJTBNFLNUMLJ-MHZLTWQESA-N 1 0 405.582 5.467 50 30 HKEARO CC[C@](C)(C#CC[NH+]1CCCCC1)OCCOC(c1ccccc1)c1ccccc1 ZINC000004667616 558877807 /nfs/dbraw/zinc/87/78/07/558877807.db2.gz CIUJTBNFLNUMLJ-HHHXNRCGSA-N 1 0 405.582 5.467 50 30 HKEARO CC[NH+](CC)CCCNc1c(CCC(C)C)c(C)c(C#N)c2nc3ccccc3n21 ZINC000004674656 558884576 /nfs/dbraw/zinc/88/45/76/558884576.db2.gz LOGGKQQGHFZSBL-UHFFFAOYSA-N 1 0 405.590 5.400 50 30 HKEARO CCCc1[nH+]c2c(c3[nH]c4ccccc4c31)C(=NN(C)c1ccccc1)CC(C)(C)C2 ZINC000004729122 558985536 /nfs/dbraw/zinc/98/55/36/558985536.db2.gz OWIAHDXBSDHUDR-JJKYIXSRSA-N 1 0 410.565 6.482 50 30 biogenic HKEARO Brc1ccc(/C=N/c2nc3ccccc3n2CC[NH+]2CCCCC2)cc1 ZINC000004738212 559038425 /nfs/dbraw/zinc/03/84/25/559038425.db2.gz UQDDYGMBGGFMMJ-XQNSMLJCSA-N 1 0 411.347 5.035 50 30 HKEARO CC[NH+]1CCN(c2ccc(N=CC3=CC(=[NH+][N-]c4ccccc4)C=CC3=O)cc2)CC1 ZINC000004739523 559043175 /nfs/dbraw/zinc/04/31/75/559043175.db2.gz SOYNGASEPLNWAX-QDEZAUSGSA-N 1 0 413.525 5.700 50 30 HKEARO CCCCCCc1cc2cc(/C(C)=N\Nc3ccc([N+](=O)[O-])cc3)c(=[NH2+])oc2cc1O ZINC000004755468 559051242 /nfs/dbraw/zinc/05/12/42/559051242.db2.gz UHCMUDCEYVOSKV-YGYVJPDWSA-N 1 0 422.485 5.485 50 30 HKEARO CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2 ZINC000004771808 559057342 /nfs/dbraw/zinc/05/73/42/559057342.db2.gz KMYSTACCJFWPNY-WEYGHZABSA-N 1 0 415.985 5.046 50 30 HKEARO CC1(C)SC(=S)N(Cc2ccccc2)[C@H]1[N+](=O)Cc1c(F)cccc1Cl ZINC000004785577 559063745 /nfs/dbraw/zinc/06/37/45/559063745.db2.gz XIJPGMWAXSHAFE-QWUOEIFBSA-N 1 0 408.951 5.047 50 30 HKEARO CC1(C)SC(=S)N(Cc2ccccc2)[C@@H]1[N+](=O)Cc1c(F)cccc1Cl ZINC000004785578 559063780 /nfs/dbraw/zinc/06/37/80/559063780.db2.gz XIJPGMWAXSHAFE-NSTHGIQOSA-N 1 0 408.951 5.047 50 30 HKEARO CCC(C)(CC)[C@@](O)(C#CC[N+]1(Cc2ccccc2)CCCCC1)c1ccccc1 ZINC000004808326 559068571 /nfs/dbraw/zinc/06/85/71/559068571.db2.gz RAXYPPAEMQSYTD-MUUNZHRXSA-N 1 0 404.618 5.905 50 30 HKEARO CCC(C)(CC)[C@](O)(C#CC[N+]1(Cc2ccccc2)CCCCC1)c1ccccc1 ZINC000004808328 559068585 /nfs/dbraw/zinc/06/85/85/559068585.db2.gz RAXYPPAEMQSYTD-NDEPHWFRSA-N 1 0 404.618 5.905 50 30 HKEARO C=CC[N@H+](C[C@H](O)c1ccc(OCc2ccccc2)cc1)[C@H](C)CCc1ccccc1 ZINC000004863279 559193298 /nfs/dbraw/zinc/19/32/98/559193298.db2.gz KQFNCGWMLBAQJB-LXFBAYGMSA-N 1 0 415.577 5.808 50 30 HKEARO C=C(C)C[C@H]1CC=C[C@H](CC(=C)C)[N@@H+]1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004951277 557616377 /nfs/dbraw/zinc/61/63/77/557616377.db2.gz DGSKIQFMHNWEFR-KFWWJZLASA-N 1 0 403.382 5.112 50 30 HKEARO C=C(C)C[C@@H]1C=CC[C@@H](CC(=C)C)[N@H+]1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004951278 557616577 /nfs/dbraw/zinc/61/65/77/557616577.db2.gz DGSKIQFMHNWEFR-KKUMJFAQSA-N 1 0 403.382 5.112 50 30 HKEARO C=C(C)C[C@@H]1C=CC[C@H](CC(=C)C)[N@H+]1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004951280 557616573 /nfs/dbraw/zinc/61/65/73/557616573.db2.gz DGSKIQFMHNWEFR-ZNMIVQPWSA-N 1 0 403.382 5.112 50 30 HKEARO Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC[NH+]3CCCCC3)n2)cc1 ZINC000004952423 559215953 /nfs/dbraw/zinc/21/59/53/559215953.db2.gz BCWVVXNTRWQOBS-UHFFFAOYSA-N 1 0 413.590 6.174 50 30 HKEARO Cc1c(C#N)c2nc3ccccc3n2c(Nc2ccc(N(C)C)cc2)c1CCC(C)C ZINC000004980615 559223832 /nfs/dbraw/zinc/22/38/32/559223832.db2.gz MNFHVUMTEPKCBF-UHFFFAOYSA-N 1 0 411.553 6.066 50 30 HKEARO CCOc1ccc(Br)cc1C=NNc1cc(C)[nH+]c2ccc(OC)cc12 ZINC000004991967 557622046 /nfs/dbraw/zinc/62/20/46/557622046.db2.gz IWRBLYLETJGSBX-WSDLNYQXSA-N 1 0 414.303 5.159 50 30 HKEARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2 ZINC000005125415 559248204 /nfs/dbraw/zinc/24/82/04/559248204.db2.gz KMYSTACCJFWPNY-NQSCKRDGSA-N 1 0 415.985 5.046 50 30 biogenic HKEARO C=CC[NH+](CC=C)Cc1c2c(ccc1O)oc(C)c2C(=O)Nc1ccc(C)cc1C ZINC000005182762 559290069 /nfs/dbraw/zinc/29/00/69/559290069.db2.gz RVYKGODGAYYKJW-UHFFFAOYSA-N 1 0 404.510 5.490 50 30 HKEARO C=CC[NH+](CC=C)Cc1c2c(ccc1O)oc(C)c2C(=O)Nc1cccc(Cl)c1C ZINC000005182777 559290078 /nfs/dbraw/zinc/29/00/78/559290078.db2.gz GIKICPVTSHQTFU-UHFFFAOYSA-N 1 0 424.928 5.835 50 30 HKEARO C=C(C)C[NH+]1CCN(c2cc(-c3ccccc3)nc3c(-c4ccccc4)c(C)nn32)CC1 ZINC000005325412 560565265 /nfs/dbraw/zinc/56/52/65/560565265.db2.gz HHXKQVBFKXFIEI-UHFFFAOYSA-N 1 0 423.564 5.070 50 30 HKEARO CC/[S+]=c1\nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)sc2c1CCCC2 ZINC000005336843 569011640 /nfs/dbraw/zinc/01/16/40/569011640.db2.gz KOAQIFOQEQBPSN-UHFFFAOYSA-N 1 0 400.677 6.918 50 30 HKEARO COc1ccc(CC[N@H+](C)CCC[C@@](C#N)(c2ccccc2C)C(C)C)cc1OC ZINC000005422814 557652917 /nfs/dbraw/zinc/65/29/17/557652917.db2.gz WSTHECAEFYKCPL-SANMLTNESA-N 1 0 408.586 5.384 50 30 HKEARO CCc1nc2sc3c(c2c(N=NC2CC[NH+](Cc4ccccc4)CC2)n1)CCCC3 ZINC000005444768 557653992 /nfs/dbraw/zinc/65/39/92/557653992.db2.gz SUJRYBGMIWJGAG-UHFFFAOYSA-N 1 0 419.598 5.196 50 30 HKEARO COc1ccc([C@@](C#N)(CCC[NH2+]CCc2c[nH]c3ccccc23)C(C)C)cc1OC ZINC000005498395 557657990 /nfs/dbraw/zinc/65/79/90/557657990.db2.gz YXKAVTUCEZPHGL-AREMUKBSSA-N 1 0 419.569 5.215 50 30 HKEARO COc1ccc(CC[NH2+]CCC[C@](C#N)(c2ccccc2Cl)C(C)C)cc1OC ZINC000005498397 557657964 /nfs/dbraw/zinc/65/79/64/557657964.db2.gz BPRBYIILIOFDDW-XMMPIXPASA-N 1 0 414.977 5.387 50 30 HKEARO COc1ccc(CC[NH2+]CCC[C@@](C#N)(c2ccccc2Cl)C(C)C)cc1OC ZINC000005498440 557657945 /nfs/dbraw/zinc/65/79/45/557657945.db2.gz BPRBYIILIOFDDW-DEOSSOPVSA-N 1 0 414.977 5.387 50 30 HKEARO COc1cccc(CNC(Nc2ccccc2)=[NH+]Cc2cccc(C(F)(F)F)c2)c1 ZINC000005527452 560605058 /nfs/dbraw/zinc/60/50/58/560605058.db2.gz XNCRHAHVOAFPNW-UHFFFAOYSA-N 1 0 413.443 5.281 50 30 HKEARO O=C(C[n+]1c(-c2ccc(Cl)cc2)cn2c1CCCCC2)c1ccc(Cl)cc1 ZINC000005896271 557679731 /nfs/dbraw/zinc/67/97/31/557679731.db2.gz SMJYRWPYDZEUSG-UHFFFAOYSA-N 1 0 400.329 5.359 50 30 HKEARO O=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1ccc2ccccc2c1 ZINC000005902892 557680205 /nfs/dbraw/zinc/68/02/05/557680205.db2.gz PTTKEPNPMGSWQB-UHFFFAOYSA-N 1 0 401.489 5.739 50 30 HKEARO O=[N+]([O-])c1ccc(C[P+](c2ccccc2)(N2CCCCC2)N2CCCCC2)cc1 ZINC000005947903 557682171 /nfs/dbraw/zinc/68/21/71/557682171.db2.gz CZXBXYSVNGLSSW-UHFFFAOYSA-N 1 0 412.494 5.240 50 30 HKEARO C=CC[N@H+](C[C@@H](O)c1ccc(OCc2ccccc2)cc1)[C@H](C)CCc1ccccc1 ZINC000006129522 569013439 /nfs/dbraw/zinc/01/34/39/569013439.db2.gz KQFNCGWMLBAQJB-QDPGVEIFSA-N 1 0 415.577 5.808 50 30 HKEARO O=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1ccc(-c2ccccc2)cc1 ZINC000006341086 557699475 /nfs/dbraw/zinc/69/94/75/557699475.db2.gz WXYVPCODXHWUQR-UHFFFAOYSA-N 1 0 401.489 5.739 50 30 HKEARO O=C(C[n+]1ccc(-c2cccc3ccccc32)nc1)c1ccc(-c2ccccc2)cc1 ZINC000006341089 557699437 /nfs/dbraw/zinc/69/94/37/557699437.db2.gz MSNFPXKQNHHGPA-UHFFFAOYSA-N 1 0 401.489 5.739 50 30 HKEARO O=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1cccc2ccccc21 ZINC000006341254 557699701 /nfs/dbraw/zinc/69/97/01/557699701.db2.gz YITXVWBGWZWZOU-UHFFFAOYSA-N 1 0 401.489 5.739 50 30 HKEARO CCCCCCc1ccc(C(=O)C(C(=S)Nc2ccccc2)[n+]2ccccc2)cc1 ZINC000006389307 560736908 /nfs/dbraw/zinc/73/69/08/560736908.db2.gz XZJOUUHAVAOPCK-UHFFFAOYSA-O 1 0 417.598 6.148 50 30 HKEARO Cc1ccc[n+](C(C(=O)c2ccc(Cl)s2)C(=S)Nc2cc(C)cc(C)c2)c1 ZINC000006401312 569024520 /nfs/dbraw/zinc/02/45/20/569024520.db2.gz JKURGCXLPXFNFT-UHFFFAOYSA-O 1 0 415.991 5.665 50 30 HKEARO C=CCn1c(C)cc(C(=O)C(C(=S)Nc2cc(C)cc(C)c2)[n+]2ccccc2)c1C ZINC000006566112 568455806 /nfs/dbraw/zinc/45/58/06/568455806.db2.gz IHXINFICTCPRQS-UHFFFAOYSA-O 1 0 418.586 5.246 50 30 HKEARO COc1ccc([C@](C#N)(CCC[NH2+]CCc2c[nH]c3ccccc23)C(C)C)cc1OC ZINC000006616891 557710704 /nfs/dbraw/zinc/71/07/04/557710704.db2.gz YXKAVTUCEZPHGL-SANMLTNESA-N 1 0 419.569 5.215 50 30 HKEARO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH+](CC)CC ZINC000006783624 569120735 /nfs/dbraw/zinc/12/07/35/569120735.db2.gz GTTCYPNRLFPECI-BKRIMNEDSA-N 1 0 415.618 6.006 50 30 HKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH+](CC)CC ZINC000006783625 569120688 /nfs/dbraw/zinc/12/06/88/569120688.db2.gz GTTCYPNRLFPECI-AAOIWRJWSA-N 1 0 415.618 6.006 50 30 HKEARO Cc1cccc(C)c1NC(=S)C(C(=O)c1ccc(C(C)(C)C)cc1)[n+]1ccccc1 ZINC000007109696 560634976 /nfs/dbraw/zinc/63/49/76/560634976.db2.gz WVSGPFOIROTHCZ-UHFFFAOYSA-O 1 0 417.598 5.939 50 30 HKEARO Cc1cccc(C)c1NC(=S)C(C(=O)c1ccc(Cl)s1)[n+]1ccccc1 ZINC000007611096 569295642 /nfs/dbraw/zinc/29/56/42/569295642.db2.gz QABLCWGQUIKKPT-UHFFFAOYSA-O 1 0 401.964 5.357 50 30 HKEARO N#CC1(c2ccccc2)CCC([NH2+]CCCCCc2nc(-c3cccs3)no2)CC1 ZINC000008039065 568970126 /nfs/dbraw/zinc/97/01/26/568970126.db2.gz JGNLKBXPMBNQQA-UHFFFAOYSA-N 1 0 420.582 5.505 50 30 HKEARO C=CCOc1c(Br)cc(C[NH2+][C@@H](C)c2cccc(F)c2)cc1OCC ZINC000008395698 519004215 /nfs/dbraw/zinc/00/42/15/519004215.db2.gz HWZNJQIGJPBCLQ-AWEZNQCLSA-N 1 0 408.311 5.403 50 30 HKEARO C=CCOc1c(Br)cc(C[NH2+][C@H](C)c2cccc(F)c2)cc1OCC ZINC000008395699 568999607 /nfs/dbraw/zinc/99/96/07/568999607.db2.gz HWZNJQIGJPBCLQ-CQSZACIVSA-N 1 0 408.311 5.403 50 30 HKEARO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC[NH+](C)C ZINC000008430957 557788423 /nfs/dbraw/zinc/78/84/23/557788423.db2.gz COUPKVSUSTUUIO-UHFFFAOYSA-N 1 0 419.617 5.934 50 30 HKEARO CCCCCCCCCCCC[NH2+][C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000008431886 557788407 /nfs/dbraw/zinc/78/84/07/557788407.db2.gz MZRMKRVONPBPNY-QFIPXVFZSA-N 1 0 402.579 5.228 50 30 HKEARO CCC[NH+](CCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21 ZINC000008611787 521648099 /nfs/dbraw/zinc/64/80/99/521648099.db2.gz RJUZGKGVRANSDL-ZXYASIKESA-N 1 0 418.581 5.329 50 30 HKEARO CCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21 ZINC000008611789 571094782 /nfs/dbraw/zinc/09/47/82/571094782.db2.gz RJUZGKGVRANSDL-DKUDOZJNSA-N 1 0 418.581 5.329 50 30 HKEARO Cc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH+]3CCCCCC3)c3ccccc23)cc1 ZINC000008611801 571094730 /nfs/dbraw/zinc/09/47/30/571094730.db2.gz QSDXBTUAMQQWDX-DKUDOZJNSA-N 1 0 416.565 5.083 50 30 aggregator HKEARO Cc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH+]3CCCCCC3)c3ccccc23)cc1 ZINC000008611804 571094788 /nfs/dbraw/zinc/09/47/88/571094788.db2.gz QSDXBTUAMQQWDX-ZXYASIKESA-N 1 0 416.565 5.083 50 30 aggregator HKEARO CCCCCCCCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1 ZINC000008691079 571101896 /nfs/dbraw/zinc/10/18/96/571101896.db2.gz HPBFEAUPKBNRCI-UHFFFAOYSA-N 1 0 403.675 6.937 50 30 HKEARO C[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000008692016 571102295 /nfs/dbraw/zinc/10/22/95/571102295.db2.gz XMHYKWUTXHOZPS-SJCJKPOMSA-N 1 0 414.427 5.978 50 30 HKEARO C[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000008692017 571102245 /nfs/dbraw/zinc/10/22/45/571102245.db2.gz XMHYKWUTXHOZPS-PXAZEXFGSA-N 1 0 414.427 5.978 50 30 HKEARO C[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)[C@H](c1cccs1)[NH+]1CCCC1 ZINC000008692018 571102291 /nfs/dbraw/zinc/10/22/91/571102291.db2.gz XMHYKWUTXHOZPS-YVEFUNNKSA-N 1 0 414.427 5.978 50 30 HKEARO C[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)[C@H](c1cccs1)[NH+]1CCCC1 ZINC000008692019 571102218 /nfs/dbraw/zinc/10/22/18/571102218.db2.gz XMHYKWUTXHOZPS-SJKOYZFVSA-N 1 0 414.427 5.978 50 30 HKEARO CN(CCC#N)c1ccc(C[NH2+]C[C@@H](c2cccs2)c2c[nH]c3ccccc32)cc1 ZINC000008724457 571107762 /nfs/dbraw/zinc/10/77/62/571107762.db2.gz OOBVJHXPJNCSTB-HSZRJFAPSA-N 1 0 414.578 5.501 50 30 HKEARO CN(CCC#N)c1ccc(C[NH2+]C[C@H](c2cccs2)c2c[nH]c3ccccc32)cc1 ZINC000008724458 571107769 /nfs/dbraw/zinc/10/77/69/571107769.db2.gz OOBVJHXPJNCSTB-QHCPKHFHSA-N 1 0 414.578 5.501 50 30 HKEARO CCCCc1ccc(-c2csc(-c3cccc[n+]3CC(=O)c3ccccc3)n2)cc1 ZINC000008844859 571125191 /nfs/dbraw/zinc/12/51/91/571125191.db2.gz CWMLSUGEFPNGLT-UHFFFAOYSA-N 1 0 413.566 5.990 50 30 HKEARO COc1ccc(C(=O)C[n+]2ccccc2-c2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000008844875 571125242 /nfs/dbraw/zinc/12/52/42/571125242.db2.gz CWELIDYLTPGUED-UHFFFAOYSA-N 1 0 421.929 5.310 50 30 HKEARO N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCC[NH+]1CCCCC1 ZINC000008856960 571128385 /nfs/dbraw/zinc/12/83/85/571128385.db2.gz MHYWHEFSUCPQLP-UHFFFAOYSA-N 1 0 423.582 6.066 50 30 HKEARO CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[NH2+]CCCCCCCC ZINC000008860501 557812340 /nfs/dbraw/zinc/81/23/40/557812340.db2.gz CSRGRGSMEUKQSD-XQAXIDAFSA-N 1 0 411.715 6.916 50 30 in-vitro HKEARO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2C1CC[NH+](Cc2ccccc2)CC1 ZINC000009482312 557843848 /nfs/dbraw/zinc/84/38/48/557843848.db2.gz YJZZIISRLUVTTJ-SANMLTNESA-N 1 0 415.581 5.448 50 30 HKEARO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2C1CC[NH+](Cc2ccccc2)CC1 ZINC000009482316 557843927 /nfs/dbraw/zinc/84/39/27/557843927.db2.gz YJZZIISRLUVTTJ-AREMUKBSSA-N 1 0 415.581 5.448 50 30 HKEARO N#Cc1ccccc1-c1ccccc1C(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000009548959 571268060 /nfs/dbraw/zinc/26/80/60/571268060.db2.gz SHHCQMQZGIFNLS-UHFFFAOYSA-N 1 0 409.533 5.141 50 30 HKEARO N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(C[NH+]2CCCC2)cc1 ZINC000009951719 571291569 /nfs/dbraw/zinc/29/15/69/571291569.db2.gz MMXIHMPLWDKKOW-UHFFFAOYSA-N 1 0 413.546 5.558 50 30 HKEARO C=C(C)CC[C@H](C)[NH+]1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 ZINC000011815873 518589029 /nfs/dbraw/zinc/58/90/29/518589029.db2.gz ZCVJQHXVOYJVEH-NRFANRHFSA-N 1 0 408.590 5.226 50 30 HKEARO C=C(C)CC[C@@H](C)[NH+]1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 ZINC000011815875 518589319 /nfs/dbraw/zinc/58/93/19/518589319.db2.gz ZCVJQHXVOYJVEH-OAQYLSRUSA-N 1 0 408.590 5.226 50 30 HKEARO C=CCN(CC=C)C(=O)c1ccc(OC2CC[NH+](CC(C)(C)C)CC2)c(Cl)c1 ZINC000011932863 568992592 /nfs/dbraw/zinc/99/25/92/568992592.db2.gz FLZQQJVSRBAVJD-UHFFFAOYSA-N 1 0 404.982 5.044 50 30 HKEARO C=C(C)CC[C@H](C)[NH+]1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1 ZINC000012203345 560891748 /nfs/dbraw/zinc/89/17/48/560891748.db2.gz PUWKOELONDPDPK-KRWDZBQOSA-N 1 0 415.969 5.562 50 30 HKEARO C=C(C)CC[C@@H](C)[NH+]1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1 ZINC000012203351 518590109 /nfs/dbraw/zinc/59/01/09/518590109.db2.gz PUWKOELONDPDPK-QGZVFWFLSA-N 1 0 415.969 5.562 50 30 HKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](CC(C)C)CC1 ZINC000012279202 568994376 /nfs/dbraw/zinc/99/43/76/568994376.db2.gz PFTHHIHVXQPICW-UHFFFAOYSA-N 1 0 405.011 5.245 50 30 HKEARO C=CCOc1ccccc1C[N@@H+](Cc1cccnc1)CC1CC[NH+](C2CCCC2)CC1 ZINC000012318745 568994613 /nfs/dbraw/zinc/99/46/13/568994613.db2.gz ZRSDNQVOSBXPNY-UHFFFAOYSA-N 1 0 419.613 5.303 50 30 HKEARO C=CC[n+]1cccc(-c2cc(-c3ccc(Cl)cc3)c3c(ccc4ccccc43)n2)c1 ZINC000012343949 568994508 /nfs/dbraw/zinc/99/45/08/568994508.db2.gz ZGRDZFLVWHCZIB-UHFFFAOYSA-N 1 0 407.924 6.849 50 30 HKEARO Oc1ccc2ccccc2c1/C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000012360342 558386843 /nfs/dbraw/zinc/38/68/43/558386843.db2.gz JHSXJPYGYWOSBK-CEUNXORHSA-N 1 0 419.528 5.267 50 30 HKEARO C/C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc2ccccc2c1 ZINC000012362242 558387127 /nfs/dbraw/zinc/38/71/27/558387127.db2.gz NAHGGULQIGPSGW-MWAVMZGNSA-N 1 0 417.556 5.951 50 30 HKEARO O=C(c1ccc(Cl)c(Cl)c1)C(C(=S)NCc1ccccc1)[n+]1ccccc1 ZINC000012565035 527590191 /nfs/dbraw/zinc/59/01/91/527590191.db2.gz NQXKXDUJEKPCTG-UHFFFAOYSA-O 1 0 416.353 5.010 50 30 HKEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(Oc3cccc(C(=O)N4CCCC4)c3)CC2)CC1 ZINC000012587263 568995241 /nfs/dbraw/zinc/99/52/41/568995241.db2.gz MRTHGKQNULHTON-JOCHJYFZSA-N 1 0 408.586 5.068 50 30 HKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCC(Cc5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000012652351 518660281 /nfs/dbraw/zinc/66/02/81/518660281.db2.gz KRIJJJPVKTUTFZ-SRFJDDQZSA-N 1 0 407.598 5.255 50 30 biogenic HKEARO CC(C)(C)c1ccc(C(=O)C(C(=S)Nc2ccccc2F)[n+]2ccccc2)cc1 ZINC000012656364 519013182 /nfs/dbraw/zinc/01/31/82/519013182.db2.gz BVHRIWDWOTZISX-UHFFFAOYSA-O 1 0 407.534 5.462 50 30 HKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CC=C(c5ccc(F)cc5)CC4)[C@H]3C[C@@H]12 ZINC000012864275 569404245 /nfs/dbraw/zinc/40/42/45/569404245.db2.gz FXEGUDBXZJXLRM-IUSCBXDMSA-N 1 0 409.545 5.229 50 30 biogenic HKEARO Cc1ccccc1NC(=S)C(C(=O)c1ccc(C(C)(C)C)cc1)[n+]1ccccc1 ZINC000013081313 560792599 /nfs/dbraw/zinc/79/25/99/560792599.db2.gz FKBZOTJNWMRFST-UHFFFAOYSA-O 1 0 403.571 5.631 50 30 HKEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)N1c2ccccc2Sc2ccccc21 ZINC000013483189 558534575 /nfs/dbraw/zinc/53/45/75/558534575.db2.gz XMIAEICUKREDCZ-UHFFFAOYSA-N 1 0 424.549 5.218 50 30 HKEARO N#Cc1c2c(c(NC3CCCCC3)nc1N1CCCCC1)C[N@H+](C1CCCCC1)CC2 ZINC000013511266 558835116 /nfs/dbraw/zinc/83/51/16/558835116.db2.gz MBPDMPQGMKKBDF-UHFFFAOYSA-N 1 0 421.633 5.379 50 30 HKEARO N#Cc1c2c(c(N3CCCCC3)nc1NC1CCCCC1)C[N@H+](C1CCCCC1)CC2 ZINC000013564605 558843649 /nfs/dbraw/zinc/84/36/49/558843649.db2.gz DAZXNUOSUPVSKM-UHFFFAOYSA-N 1 0 421.633 5.379 50 30 HKEARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2C(=S)Nc1ccc(Cl)cc1Cl ZINC000013686885 558570166 /nfs/dbraw/zinc/57/01/66/558570166.db2.gz SECHNLXDFGYFOW-KXBFYZLASA-N 1 0 406.382 5.527 50 30 HKEARO Cc1ccc(-c2c[n+](CC(=O)Nc3ccc(Oc4ccccc4)cc3)c3n2CCC3)cc1 ZINC000013758208 558590768 /nfs/dbraw/zinc/59/07/68/558590768.db2.gz BSMWPZIMMDJVGS-UHFFFAOYSA-O 1 0 424.524 5.128 50 30 HKEARO CCc1ccc(C(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 ZINC000013759150 558591000 /nfs/dbraw/zinc/59/10/00/558591000.db2.gz RESNCGVKGUEMDB-UHFFFAOYSA-N 1 0 400.329 5.141 50 30 HKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1ccc(Cl)cc1 ZINC000013770180 558591774 /nfs/dbraw/zinc/59/17/74/558591774.db2.gz WBOVVJSQGQXPGP-UHFFFAOYSA-N 1 0 406.720 5.232 50 30 HKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1cccc2ccccc21 ZINC000013778633 558592816 /nfs/dbraw/zinc/59/28/16/558592816.db2.gz BZYSHTAEVLIFGZ-UHFFFAOYSA-N 1 0 422.335 5.732 50 30 HKEARO C=CCn1c(SCC2CCCCC2)nnc1C1CC[NH+](Cc2ccoc2)CC1 ZINC000014878603 569003781 /nfs/dbraw/zinc/00/37/81/569003781.db2.gz IGVXCPHTXPSJSL-UHFFFAOYSA-N 1 0 400.592 5.109 50 30 HKEARO Cc1c([C@@H](C)[NH2+]Cc2ccc(C#CC(C)(C)O)cc2)cnn1-c1cccc2ccccc21 ZINC000014969769 569004249 /nfs/dbraw/zinc/00/42/49/569004249.db2.gz IDMJAKZYPCPZPL-HXUWFJFHSA-N 1 0 423.560 5.307 50 30 HKEARO Cc1c([C@H](C)[NH2+]Cc2ccc(C#CC(C)(C)O)cc2)cnn1-c1cccc2ccccc21 ZINC000014969771 569004133 /nfs/dbraw/zinc/00/41/33/569004133.db2.gz IDMJAKZYPCPZPL-FQEVSTJZSA-N 1 0 423.560 5.307 50 30 HKEARO C=CCn1c(SCC2CCCCC2)nnc1C1CC[NH+](Cc2ccco2)CC1 ZINC000015005459 569004218 /nfs/dbraw/zinc/00/42/18/569004218.db2.gz OUARWSMECDFIAK-UHFFFAOYSA-N 1 0 400.592 5.109 50 30 HKEARO C=C(Cl)Cn1c2cc(SC)ccc2cc(C[NH2+][C@@H](C)c2cccs2)c1=O ZINC000015070358 569004356 /nfs/dbraw/zinc/00/43/56/569004356.db2.gz KLCYBKKBEQQSSF-AWEZNQCLSA-N 1 0 404.988 5.388 50 30 HKEARO C=C(Cl)Cn1c2cc(SC)ccc2cc(C[NH2+][C@H](C)c2cccs2)c1=O ZINC000015070360 518653406 /nfs/dbraw/zinc/65/34/06/518653406.db2.gz KLCYBKKBEQQSSF-CQSZACIVSA-N 1 0 404.988 5.388 50 30 HKEARO C(=N/[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)\c1ccccc1 ZINC000015770302 568997734 /nfs/dbraw/zinc/99/77/34/568997734.db2.gz HAKNYFQIMYCUBQ-UQRQXUALSA-N 1 0 411.528 6.857 50 30 HKEARO CC1(C)C(=S)N(c2ccccc2Cl)/C(=N/C2CCCCC2)[C@@H]1N1CCCC1 ZINC000015861651 569015596 /nfs/dbraw/zinc/01/55/96/569015596.db2.gz CGPYFGYTDFAORD-YVTHNELYSA-N 1 0 404.023 5.709 50 30 HKEARO CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/c2ccc(Cl)cc2)[C@@H]1N1CCCC1 ZINC000015861661 569015608 /nfs/dbraw/zinc/01/56/08/569015608.db2.gz FHFQYKSISPFQTO-YXQVCNHYSA-N 1 0 422.985 5.580 50 30 HKEARO CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/c2ccc(Cl)cc2)[C@H]1N1CCCC1 ZINC000015861662 569015625 /nfs/dbraw/zinc/01/56/25/569015625.db2.gz FHFQYKSISPFQTO-KZLURRSOSA-N 1 0 422.985 5.580 50 30 HKEARO CC1(C)C(=S)N(c2ccccc2Cl)/C(=N/C2CCCCC2)[C@@H]1N1CCCCC1 ZINC000015861671 569015598 /nfs/dbraw/zinc/01/55/98/569015598.db2.gz PVIZOORUYNXBFB-MEQARESCSA-N 1 0 418.050 6.099 50 30 HKEARO CC(C)(C)/N=C1\[C@@H](N2CCSCC2)C(C)(C)C(=S)N1c1ccccc1Cl ZINC000015861711 569015567 /nfs/dbraw/zinc/01/55/67/569015567.db2.gz JOHBSAYUHCDILE-VBUUPXLYSA-N 1 0 410.052 5.128 50 30 HKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[n+]1ccccc1 ZINC000015953981 569024635 /nfs/dbraw/zinc/02/46/35/569024635.db2.gz SYUGLBZIXVZTRT-SVPNHEPISA-N 1 0 422.589 5.500 50 30 HKEARO C=C(C)C[C@@H]1C=CC[C@@H](CC(=C)C)[N@H+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000016134186 558773400 /nfs/dbraw/zinc/77/34/00/558773400.db2.gz DGSKIQFMHNWEFR-SOUVJXGZSA-N 1 0 403.382 5.112 50 30 HKEARO C=C(C)C[C@@H]1C=CC[C@H](CC(=C)C)[N@H+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000016134187 558773428 /nfs/dbraw/zinc/77/34/28/558773428.db2.gz DGSKIQFMHNWEFR-RRFJBIMHSA-N 1 0 403.382 5.112 50 30 HKEARO Cc1ccc(N=C(N[NH+]=Cc2ccc(N(C)C)cc2)c2nc3ccccc3s2)cc1 ZINC000016192495 558777102 /nfs/dbraw/zinc/77/71/02/558777102.db2.gz MGMBVZZSQUNDJC-PCLIKHOPSA-N 1 0 413.550 5.564 50 30 HKEARO CC(C)c1ccc(C(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 ZINC000016956706 558810278 /nfs/dbraw/zinc/81/02/78/558810278.db2.gz SVKDFANBBXKUEP-UHFFFAOYSA-N 1 0 414.356 5.702 50 30 HKEARO Cc1ccc(C(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1C ZINC000016974404 558810942 /nfs/dbraw/zinc/81/09/42/558810942.db2.gz SBMTUJGPURRSKU-UHFFFAOYSA-N 1 0 400.329 5.195 50 30 HKEARO COc1ccc(C(=O)[C@@H](C)[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 ZINC000017014803 558811612 /nfs/dbraw/zinc/81/16/12/558811612.db2.gz BPPYSRVWDWIMMZ-CQSZACIVSA-N 1 0 416.328 5.148 50 30 HKEARO COc1ccc(C(=O)[C@H](C)[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 ZINC000017014806 558811679 /nfs/dbraw/zinc/81/16/79/558811679.db2.gz BPPYSRVWDWIMMZ-AWEZNQCLSA-N 1 0 416.328 5.148 50 30 HKEARO O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)c1ccc(Cl)c(Cl)c1 ZINC000017205918 558825647 /nfs/dbraw/zinc/82/56/47/558825647.db2.gz QTVQIJUQKAUZDU-UHFFFAOYSA-N 1 0 406.720 5.232 50 30 HKEARO O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)c1ccc(Cl)cc1Cl ZINC000017207082 558825688 /nfs/dbraw/zinc/82/56/88/558825688.db2.gz WSXAPVOZWOCNJX-UHFFFAOYSA-N 1 0 406.720 5.232 50 30 HKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1ccccc1Cl ZINC000017209126 560704070 /nfs/dbraw/zinc/70/40/70/560704070.db2.gz FPMIYKHWAPFXMZ-UHFFFAOYSA-N 1 0 406.720 5.232 50 30 HKEARO CCCCc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1 ZINC000017247131 569276759 /nfs/dbraw/zinc/27/67/59/569276759.db2.gz QBXCVZMSWRFUDI-UHFFFAOYSA-O 1 0 408.953 5.024 50 30 HKEARO O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)c1ccc(C2CCCCC2)cc1 ZINC000017248700 569276832 /nfs/dbraw/zinc/27/68/32/569276832.db2.gz ZORVDSNYFHRMQX-UHFFFAOYSA-N 1 0 419.976 5.973 50 30 HKEARO CC(=O)Oc1ccc(-c2ccc(/C=[NH+]/CC34CC5C[C@H](C3)CC[C@@H](C5)C4)cc2)cc1 ZINC000017299369 558826558 /nfs/dbraw/zinc/82/65/58/558826558.db2.gz UAMWKPIUMYHWCF-OUSZZIGLSA-N 1 0 401.550 6.304 50 30 HKEARO CC(=O)Oc1ccc(-c2ccc(/C=[NH+]/CC34C[C@@H]5CC(C[C@@H](C5)C3)CC4)cc2)cc1 ZINC000017299375 560707463 /nfs/dbraw/zinc/70/74/63/560707463.db2.gz BXPNLIQKVASQEJ-BQKKGGGWSA-N 1 0 401.550 6.304 50 30 HKEARO Cc1ccc2nc(-c3cc4cc(C)ccc4[n+](CC(=O)c4ccccc4)c3)ccc2c1 ZINC000018196501 560782723 /nfs/dbraw/zinc/78/27/23/560782723.db2.gz DVZNRWUZWKNADP-UHFFFAOYSA-N 1 0 403.505 5.842 50 30 HKEARO C/C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccc(Br)cc1 ZINC000019594654 558945391 /nfs/dbraw/zinc/94/53/91/558945391.db2.gz ISVBOTTXJUZANY-BWAHOGKJSA-N 1 0 422.370 5.144 50 30 HKEARO C[N@@H+]1CCc2nc(SCc3ccc(Cl)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000019597392 569425056 /nfs/dbraw/zinc/42/50/56/569425056.db2.gz DARZRPCNHBRTOT-UHFFFAOYSA-N 1 0 411.983 5.615 50 30 HKEARO C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1cccc2ccccc12 ZINC000019682274 558956848 /nfs/dbraw/zinc/95/68/48/558956848.db2.gz CTGXXIUKDMUJTI-ZTKZIYFRSA-N 1 0 403.529 5.561 50 30 HKEARO Clc1cccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1Cl ZINC000019682303 558956818 /nfs/dbraw/zinc/95/68/18/558956818.db2.gz IKORQPYEYPAXPM-JVWAILMASA-N 1 0 422.359 5.715 50 30 HKEARO Clc1cccc(Cl)c1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019682334 558956861 /nfs/dbraw/zinc/95/68/61/558956861.db2.gz HKDDOHWQQLCMJP-JVWAILMASA-N 1 0 422.359 5.715 50 30 HKEARO Clc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c(Cl)c1 ZINC000019682410 558956882 /nfs/dbraw/zinc/95/68/82/558956882.db2.gz MCNKNEUWFPOBKM-JVWAILMASA-N 1 0 422.359 5.715 50 30 HKEARO CCN(CC)c1ccc(/C=[NH+]/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019682430 558956884 /nfs/dbraw/zinc/95/68/84/558956884.db2.gz QMUHYNPZSXIMDG-XHLNEMQHSA-N 1 0 424.592 5.254 50 30 HKEARO C/C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(Cl)cc1 ZINC000019682478 558956838 /nfs/dbraw/zinc/95/68/38/558956838.db2.gz MMJFUDYLDXSUCS-IMRQLAEWSA-N 1 0 401.941 5.452 50 30 HKEARO C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)\c1cccc(Oc2ccccc2)c1 ZINC000019773054 558280541 /nfs/dbraw/zinc/28/05/41/558280541.db2.gz BZNNICKWRSXYFY-XHLNEMQHSA-N 1 0 421.544 5.784 50 30 HKEARO CC(C)(C)c1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019807847 558286066 /nfs/dbraw/zinc/28/60/66/558286066.db2.gz PADTVFHGIZZMAR-ZTKZIYFRSA-N 1 0 409.577 5.706 50 30 HKEARO Clc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1Cl ZINC000019808602 558286045 /nfs/dbraw/zinc/28/60/45/558286045.db2.gz VXPKWRXTBVZJAX-JVWAILMASA-N 1 0 422.359 5.715 50 30 HKEARO FC(F)(F)c1ccccc1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019808967 558286178 /nfs/dbraw/zinc/28/61/78/558286178.db2.gz WGUMCRAUDFSVIH-STBIYBPSSA-N 1 0 421.466 5.427 50 30 HKEARO ClC(/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)=C\c1ccccc1 ZINC000019809097 558286450 /nfs/dbraw/zinc/28/64/50/558286450.db2.gz FJAHAMZVQINZKB-GRJNBTBRSA-N 1 0 413.952 5.640 50 30 HKEARO C/C(=N\N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000019833654 558292294 /nfs/dbraw/zinc/29/22/94/558292294.db2.gz HFUOOQMYYVNYNB-YZSQISJMSA-N 1 0 412.364 5.688 50 30 HKEARO C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)\c1ccc(-c2ccccc2)cc1 ZINC000019834194 569009610 /nfs/dbraw/zinc/00/96/10/569009610.db2.gz BALHNVSZUFSSKM-XHLNEMQHSA-N 1 0 405.545 5.659 50 30 HKEARO CSc1ccc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019848785 558295083 /nfs/dbraw/zinc/29/50/83/558295083.db2.gz IEKLRZNCGUOACR-LHLOQNFPSA-N 1 0 401.579 5.150 50 30 HKEARO C/C(=N\N1CC[NH+](Cc2cccc3ccccc32)CC1)c1cccc(Br)c1 ZINC000019849117 558295145 /nfs/dbraw/zinc/29/51/45/558295145.db2.gz OHXBEBSLPFJJAM-XIEYBQDHSA-N 1 0 422.370 5.144 50 30 HKEARO C/C(=N\N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccc(Cl)cc1Cl ZINC000019849119 569009614 /nfs/dbraw/zinc/00/96/14/569009614.db2.gz BYJICHPRSQUAIV-YZSQISJMSA-N 1 0 412.364 5.688 50 30 HKEARO CCCOc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019850602 558295292 /nfs/dbraw/zinc/29/52/92/558295292.db2.gz XGOGLOWKTNVKDQ-VFCFBJKWSA-N 1 0 411.549 5.197 50 30 HKEARO Oc1ccc2ccccc2c1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019861272 558298126 /nfs/dbraw/zinc/29/81/26/558298126.db2.gz JHSXJPYGYWOSBK-VUTHCHCSSA-N 1 0 419.528 5.267 50 30 HKEARO FC(F)(F)c1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019861283 558298178 /nfs/dbraw/zinc/29/81/78/558298178.db2.gz OBMMSIXSLVUGHO-STBIYBPSSA-N 1 0 421.466 5.427 50 30 HKEARO Fc1cccc(Cl)c1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019867134 558299142 /nfs/dbraw/zinc/29/91/42/558299142.db2.gz WHMCFPMZCXITMW-JVWAILMASA-N 1 0 405.904 5.201 50 30 HKEARO N#Cc1nc(-c2ccccc2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019898559 569433244 /nfs/dbraw/zinc/43/32/44/569433244.db2.gz XNMJWGZTZBRRCQ-UHFFFAOYSA-N 1 0 420.516 5.125 50 30 HKEARO C[N@@H+]1CCc2nc(SCc3ccccc3Cl)c(C#N)c(-c3cccs3)c2C1 ZINC000019902749 558305543 /nfs/dbraw/zinc/30/55/43/558305543.db2.gz KYGMPTJPHYKBFN-UHFFFAOYSA-N 1 0 411.983 5.615 50 30 HKEARO C(#CC[NH+](Cc1ccccc1)Cc1ccccc1)C=C(c1ccccc1)c1ccccc1 ZINC000019911432 518369854 /nfs/dbraw/zinc/36/98/54/518369854.db2.gz FXXQEKWCKLHFNF-UHFFFAOYSA-N 1 0 413.564 6.824 50 30 HKEARO CC1(C)CCC[C@@](C)(C#CCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)O1 ZINC000019938808 569018634 /nfs/dbraw/zinc/01/86/34/569018634.db2.gz AUSVTMCFJKIUCU-NDEPHWFRSA-N 1 0 416.609 5.135 50 30 HKEARO CC1(C)CCC[C@](C)(C#CCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)O1 ZINC000019938809 569018579 /nfs/dbraw/zinc/01/85/79/569018579.db2.gz AUSVTMCFJKIUCU-MUUNZHRXSA-N 1 0 416.609 5.135 50 30 HKEARO O[C@](CC#CC[NH+](Cc1ccccc1)Cc1ccccc1)(c1ccccc1)C1CCCC1 ZINC000020058009 526319487 /nfs/dbraw/zinc/31/94/87/526319487.db2.gz ZWSGNLCSUUIPOH-SSEXGKCCSA-N 1 0 423.600 6.160 50 30 HKEARO O[C@@](CC#CC[NH+](Cc1ccccc1)Cc1ccccc1)(c1ccccc1)C1CCCC1 ZINC000020058010 560605068 /nfs/dbraw/zinc/60/50/68/560605068.db2.gz ZWSGNLCSUUIPOH-PMERELPUSA-N 1 0 423.600 6.160 50 30 HKEARO COc1ccccc1/C=C/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000020064982 558330353 /nfs/dbraw/zinc/33/03/53/558330353.db2.gz TZGWMQUPMCHRJQ-POGUPQBGSA-N 1 0 409.533 5.082 50 30 HKEARO C/C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc2ccccc2c1 ZINC000020065272 568587194 /nfs/dbraw/zinc/58/71/94/568587194.db2.gz NAHGGULQIGPSGW-OFWBYEQRSA-N 1 0 417.556 5.951 50 30 HKEARO C/C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)c1cccc(Br)c1 ZINC000020065303 558330248 /nfs/dbraw/zinc/33/02/48/558330248.db2.gz OHXBEBSLPFJJAM-BWAHOGKJSA-N 1 0 422.370 5.144 50 30 HKEARO C=CC[n+]1c(C=CC=C2N(C)c3ccccc3C2(C)C)sc2ccc(OC)cc21 ZINC000020070302 518874573 /nfs/dbraw/zinc/87/45/73/518874573.db2.gz ZPOHXFYSBZVFAD-UHFFFAOYSA-N 1 0 403.571 5.897 50 30 HKEARO C=CC[n+]1c(C=CC=C2N(C)c3ccccc3C2(C)C)sc2cc(OC)ccc21 ZINC000020070313 569018611 /nfs/dbraw/zinc/01/86/11/569018611.db2.gz KIBCRJRWWJNGBQ-UHFFFAOYSA-N 1 0 403.571 5.897 50 30 HKEARO C/C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000020083122 558331109 /nfs/dbraw/zinc/33/11/09/558331109.db2.gz HFUOOQMYYVNYNB-ONUIUJJFSA-N 1 0 412.364 5.688 50 30 HKEARO Cc1ccc(C[NH+]2CCN(c3cc(C(C)C)c(C#N)c4nc5ccccc5n43)CC2)cc1 ZINC000020134856 568589655 /nfs/dbraw/zinc/58/96/55/568589655.db2.gz SHIYEOQETYPCSR-UHFFFAOYSA-N 1 0 423.564 5.113 50 30 HKEARO C[N@@H+]1CCc2nc(SC/C=C/c3ccccc3)c(C#N)c(-c3cccs3)c2C1 ZINC000020230571 568595182 /nfs/dbraw/zinc/59/51/82/568595182.db2.gz AFQBEHMUSAOLJJ-WEVVVXLNSA-N 1 0 403.576 5.475 50 30 HKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](Cc3ccccc3)CC2)c1C(C)C ZINC000020262936 568596339 /nfs/dbraw/zinc/59/63/39/568596339.db2.gz ORHVYLLARDEBAI-UHFFFAOYSA-N 1 0 423.564 5.113 50 30 HKEARO Cc1nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCCC2 ZINC000020590431 526967175 /nfs/dbraw/zinc/96/71/75/526967175.db2.gz VBNDOIWPFYMVAS-UHFFFAOYSA-N 1 0 422.576 5.052 50 30 HKEARO C=CC[n+]1c(C=CC=C2N(C)c3ccccc3C2(C)C)sc2cc(C)c(C)cc21 ZINC000020807864 518874690 /nfs/dbraw/zinc/87/46/90/518874690.db2.gz HELFZOGKPNNQRP-UHFFFAOYSA-N 1 0 401.599 6.505 50 30 HKEARO C[N@@H+]1CCc2nc(SC/C=C/c3ccccc3)c(C#N)c(-c3ccsc3)c2C1 ZINC000020813589 558416553 /nfs/dbraw/zinc/41/65/53/558416553.db2.gz VZMXCPCRVUZALG-VMPITWQZSA-N 1 0 403.576 5.475 50 30 HKEARO C/C(=N\N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccc(Br)cc1 ZINC000021486447 518459057 /nfs/dbraw/zinc/45/90/57/518459057.db2.gz ISVBOTTXJUZANY-XIEYBQDHSA-N 1 0 422.370 5.144 50 30 HKEARO N#CCCn1cc(C[NH2+]C[C@H](c2c[nH]c3ccccc32)c2ccccc2)c2ccccc21 ZINC000022357369 526467560 /nfs/dbraw/zinc/46/75/60/526467560.db2.gz NHNHHHJTTLCRFT-VWLOTQADSA-N 1 0 418.544 5.958 50 30 HKEARO N#CCCn1cc(C[NH2+]C[C@@H](c2c[nH]c3ccccc32)c2ccccc2)c2ccccc21 ZINC000022357371 526468298 /nfs/dbraw/zinc/46/82/98/526468298.db2.gz NHNHHHJTTLCRFT-RUZDIDTESA-N 1 0 418.544 5.958 50 30 HKEARO Fc1ccc(C[NH+]2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)cc1C(F)(F)F ZINC000022629452 526331576 /nfs/dbraw/zinc/33/15/76/526331576.db2.gz GHBIIWBDUBGVBZ-UHFFFAOYSA-N 1 0 419.384 6.318 50 30 HKEARO C/C(=N\N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccc(-c2ccccc2)cc1 ZINC000025329221 518459136 /nfs/dbraw/zinc/45/91/36/518459136.db2.gz STRNSYSTPKOCAX-JJKYIXSRSA-N 1 0 419.572 6.049 50 30 HKEARO O=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1ccc(Cl)cc1Cl ZINC000025584470 527194403 /nfs/dbraw/zinc/19/44/03/527194403.db2.gz KKDLQRHJKRBPTJ-UHFFFAOYSA-N 1 0 420.319 5.893 50 30 HKEARO N#Cc1nc(Cc2cccc3ccccc32)oc1NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000027562221 569373288 /nfs/dbraw/zinc/37/32/88/569373288.db2.gz FQJJPSMJSTWZKE-JOCHJYFZSA-N 1 0 412.493 5.132 50 30 HKEARO N#Cc1nc(Cc2cccc3ccccc32)oc1NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000027562225 569373268 /nfs/dbraw/zinc/37/32/68/569373268.db2.gz FQJJPSMJSTWZKE-QFIPXVFZSA-N 1 0 412.493 5.132 50 30 HKEARO COc1ccccc1[C@@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)[NH+](C)C ZINC000027562228 569373354 /nfs/dbraw/zinc/37/33/54/569373354.db2.gz ODIOXRKRTMMXTF-JOCHJYFZSA-N 1 0 412.493 5.090 50 30 HKEARO COc1ccccc1[C@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)[NH+](C)C ZINC000027562231 569373276 /nfs/dbraw/zinc/37/32/76/569373276.db2.gz ODIOXRKRTMMXTF-QFIPXVFZSA-N 1 0 412.493 5.090 50 30 HKEARO N#Cc1nc(-c2ccccc2)oc1NC[C@H](c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000027562639 569373265 /nfs/dbraw/zinc/37/32/65/569373265.db2.gz JEYJFXZRIGYEJP-OAQYLSRUSA-N 1 0 406.917 5.506 50 30 HKEARO N#Cc1nc(-c2ccccc2)oc1NC[C@@H](c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000027562642 569373291 /nfs/dbraw/zinc/37/32/91/569373291.db2.gz JEYJFXZRIGYEJP-NRFANRHFSA-N 1 0 406.917 5.506 50 30 HKEARO Cc1ccc(-c2nc(C#N)c(NC[C@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)o2)cc1 ZINC000027562701 569373278 /nfs/dbraw/zinc/37/32/78/569373278.db2.gz FCPLJLMKORRQJO-JOCHJYFZSA-N 1 0 420.944 5.814 50 30 HKEARO Cc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)o2)cc1 ZINC000027562704 569373318 /nfs/dbraw/zinc/37/33/18/569373318.db2.gz FCPLJLMKORRQJO-QFIPXVFZSA-N 1 0 420.944 5.814 50 30 HKEARO C[NH+](C)[C@@H](CNc1oc(Cc2cccc3ccccc32)nc1C#N)c1cccs1 ZINC000027793372 569395316 /nfs/dbraw/zinc/39/53/16/569395316.db2.gz KBAMJGFBMIDBHE-FQEVSTJZSA-N 1 0 402.523 5.067 50 30 HKEARO C[NH+](C)[C@H](CNc1oc(Cc2cccc3ccccc32)nc1C#N)c1cccs1 ZINC000027793375 569395256 /nfs/dbraw/zinc/39/52/56/569395256.db2.gz KBAMJGFBMIDBHE-HXUWFJFHSA-N 1 0 402.523 5.067 50 30 HKEARO CCCCC1CCC(c2nc(C#N)c(NC[C@H](c3cccs3)[NH+](C)C)o2)CC1 ZINC000027794181 569395304 /nfs/dbraw/zinc/39/53/04/569395304.db2.gz MYKPDCGRZOTXQG-FAFZWHIHSA-N 1 0 400.592 5.787 50 30 HKEARO CCCCC1CCC(c2nc(C#N)c(NC[C@@H](c3cccs3)[NH+](C)C)o2)CC1 ZINC000027794184 569395318 /nfs/dbraw/zinc/39/53/18/569395318.db2.gz MYKPDCGRZOTXQG-TVPLGVNVSA-N 1 0 400.592 5.787 50 30 HKEARO N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000027992015 568775792 /nfs/dbraw/zinc/77/57/92/568775792.db2.gz KALGTGLVQJYOMM-JOCHJYFZSA-N 1 0 412.493 5.599 50 30 HKEARO N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000027992019 568775785 /nfs/dbraw/zinc/77/57/85/568775785.db2.gz KALGTGLVQJYOMM-QFIPXVFZSA-N 1 0 412.493 5.599 50 30 HKEARO N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000032624535 526785729 /nfs/dbraw/zinc/78/57/29/526785729.db2.gz OJJMAJIHOUKPKR-OAQYLSRUSA-N 1 0 422.916 5.028 50 30 HKEARO N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000032624537 526785568 /nfs/dbraw/zinc/78/55/68/526785568.db2.gz OJJMAJIHOUKPKR-NRFANRHFSA-N 1 0 422.916 5.028 50 30 HKEARO CC[NH+](CC)[C@@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccccc1 ZINC000032624580 520839713 /nfs/dbraw/zinc/83/97/13/520839713.db2.gz DOXGJXVQJDHPBS-NRFANRHFSA-N 1 0 424.932 5.274 50 30 HKEARO CC[NH+](CC)[C@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccccc1 ZINC000032624582 520869549 /nfs/dbraw/zinc/86/95/49/520869549.db2.gz DOXGJXVQJDHPBS-OAQYLSRUSA-N 1 0 424.932 5.274 50 30 HKEARO CN(C)c1ccc(/C=[NH+]\N(C)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 ZINC000032691020 522135558 /nfs/dbraw/zinc/13/55/58/522135558.db2.gz ILKMDEWKMREWPI-DIBXZPPDSA-N 1 0 407.521 5.347 50 30 HKEARO Cc1cc(C)c(NC(Nc2c(C)cc(C)cc2C)=[NH+]CCCN2CCOCC2)c(C)c1 ZINC000032714667 524279267 /nfs/dbraw/zinc/27/92/67/524279267.db2.gz OLEUOFXHTMZBMS-UHFFFAOYSA-N 1 0 422.617 5.139 50 30 HKEARO O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000032907518 527326283 /nfs/dbraw/zinc/32/62/83/527326283.db2.gz BEBUFVBELLFKSS-UHFFFAOYSA-N 1 0 400.547 5.386 50 30 HKEARO CCCC[NH+](CCCC)CN1c2ccccc2/C(=N/c2ccc3ccccc3c2)C1=O ZINC000033247766 520495919 /nfs/dbraw/zinc/49/59/19/520495919.db2.gz IPQYLKOHPIKKSI-SGEDCAFJSA-N 1 0 413.565 6.167 50 30 HKEARO CCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C\C(=O)c2cccs2)c2ccccc21 ZINC000033248422 521648293 /nfs/dbraw/zinc/64/82/93/521648293.db2.gz CSTHDURPBCRABU-ZCPJJFRWSA-N 1 0 410.583 5.082 50 30 HKEARO CCC[NH+](CCC)C[C@H](O)Cn1cc(/C=C\C(=O)c2cccs2)c2ccccc21 ZINC000033248423 521648376 /nfs/dbraw/zinc/64/83/76/521648376.db2.gz CSTHDURPBCRABU-DUQGCJEPSA-N 1 0 410.583 5.082 50 30 HKEARO O=C(/C=C\C1=C([NH+]2CCCCCC2)Cc2ccccc21)c1cccc(Br)c1 ZINC000033374210 527653162 /nfs/dbraw/zinc/65/31/62/527653162.db2.gz WQHYKKYGPXYPCL-SEYXRHQNSA-N 1 0 422.366 6.031 50 30 HKEARO CC(C)(C)/N=C1\[C@H]([NH+]2CCCC2)C2(CCCCC2)C(=O)N1c1ccc(Cl)cc1 ZINC000033435821 518550492 /nfs/dbraw/zinc/55/04/92/518550492.db2.gz VORSLXAWSKRTLZ-UINQJLALSA-N 1 0 401.982 5.299 50 30 HKEARO OC(C#CC[NH+](C1CCCCC1)C1CCCCC1)(c1ccccc1)c1ccccc1 ZINC000034132126 560576393 /nfs/dbraw/zinc/57/63/93/560576393.db2.gz FQRODOSWQKGQLJ-UHFFFAOYSA-N 1 0 401.594 5.893 50 30 HKEARO COc1ccccc1C(=O)/C=C1\C2CC[NH+](CC2)[C@@H]1C(c1ccccc1)c1ccccc1 ZINC000034630561 524329219 /nfs/dbraw/zinc/32/92/19/524329219.db2.gz XBBNZGWNCBWFDK-XMYFTLFESA-N 1 0 423.556 5.731 50 30 HKEARO COc1ccccc1C(=O)/C=C1\C2CC[NH+](CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000034630562 524328718 /nfs/dbraw/zinc/32/87/18/524328718.db2.gz XBBNZGWNCBWFDK-RKVROBFMSA-N 1 0 423.556 5.731 50 30 HKEARO COc1c2c(cc3c1[C@@H](CC(/C=C/C(C)(C)CC=C(C)C)=N/O)[N@H+](C)CC3)OCO2 ZINC000034871335 521885553 /nfs/dbraw/zinc/88/55/53/521885553.db2.gz CQQAESOLIQHLRS-ZAKZVVJWSA-N 1 0 414.546 5.112 50 30 biogenic HKEARO CC[NH+](CC)[C@@H](CNc1oc(-c2cccnc2)nc1C#N)c1ccc(C(C)C)cc1 ZINC000035672574 569048526 /nfs/dbraw/zinc/04/85/26/569048526.db2.gz TYJYJEFCWKBEKG-QFIPXVFZSA-N 1 0 403.530 5.227 50 30 HKEARO CC[NH+](CC)[C@H](CNc1oc(-c2cccnc2)nc1C#N)c1ccc(C(C)C)cc1 ZINC000035672577 569048579 /nfs/dbraw/zinc/04/85/79/569048579.db2.gz TYJYJEFCWKBEKG-JOCHJYFZSA-N 1 0 403.530 5.227 50 30 HKEARO N#Cc1nc(-c2cccnc2)oc1NC[C@H](c1ccccc1Cl)[NH+]1CCCCCC1 ZINC000035672593 569048553 /nfs/dbraw/zinc/04/85/53/569048553.db2.gz WOGDZFPXFNNKTE-OAQYLSRUSA-N 1 0 421.932 5.291 50 30 HKEARO N#Cc1nc(-c2cccnc2)oc1NC[C@@H](c1ccccc1Cl)[NH+]1CCCCCC1 ZINC000035672596 569048568 /nfs/dbraw/zinc/04/85/68/569048568.db2.gz WOGDZFPXFNNKTE-NRFANRHFSA-N 1 0 421.932 5.291 50 30 HKEARO CC[NH+](CC)[C@@H](CNc1oc(-c2cccnc2)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000035672612 569048539 /nfs/dbraw/zinc/04/85/39/569048539.db2.gz XXUFUWPNNRKZBZ-QFIPXVFZSA-N 1 0 417.557 5.401 50 30 HKEARO CC[NH+](CC)[C@H](CNc1oc(-c2cccnc2)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000035672615 569048555 /nfs/dbraw/zinc/04/85/55/569048555.db2.gz XXUFUWPNNRKZBZ-JOCHJYFZSA-N 1 0 417.557 5.401 50 30 HKEARO CC(C)(C)c1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)[NH+]2CCCC2)cc1 ZINC000035673425 569048650 /nfs/dbraw/zinc/04/86/50/569048650.db2.gz DTXGCOPMQCWVPA-JOCHJYFZSA-N 1 0 415.541 5.155 50 30 HKEARO CC(C)(C)c1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)[NH+]2CCCC2)cc1 ZINC000035673428 569048612 /nfs/dbraw/zinc/04/86/12/569048612.db2.gz DTXGCOPMQCWVPA-QFIPXVFZSA-N 1 0 415.541 5.155 50 30 HKEARO N#Cc1cccc(C[N@@H+](Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)c1 ZINC000035840996 569062284 /nfs/dbraw/zinc/06/22/84/569062284.db2.gz XOKDXWISTWAXLE-UHFFFAOYSA-N 1 0 401.529 5.882 50 30 HKEARO N#Cc1cccc(C[N@H+](Cc2cccn2Cc2ccccc2F)CC2CCCCC2)c1 ZINC000035841061 569062341 /nfs/dbraw/zinc/06/23/41/569062341.db2.gz IEYWQDVIJNUPBL-UHFFFAOYSA-N 1 0 415.556 6.130 50 30 HKEARO Cc1ccc(Cn2cccc2C[N@@H+](Cc2cccc(C#N)c2)CC2CCCCC2)cc1 ZINC000035841085 569062390 /nfs/dbraw/zinc/06/23/90/569062390.db2.gz KVQBVAUCBSAXDH-UHFFFAOYSA-N 1 0 411.593 6.299 50 30 HKEARO COc1cccc(Cn2cccc2C[N@H+](Cc2cccc(C#N)c2)[C@H](C)C(C)C)c1 ZINC000035841135 569062356 /nfs/dbraw/zinc/06/23/56/569062356.db2.gz KINDAQQKXDTXIX-OAQYLSRUSA-N 1 0 401.554 5.463 50 30 HKEARO COc1cccc(Cn2cccc2C[N@H+](Cc2cccc(C#N)c2)[C@@H](C)C(C)C)c1 ZINC000035841137 569062287 /nfs/dbraw/zinc/06/22/87/569062287.db2.gz KINDAQQKXDTXIX-NRFANRHFSA-N 1 0 401.554 5.463 50 30 HKEARO COc1c2c(cc3c1[C@H](CC(/C=C/C(C)(C)CC=C(C)C)=N/O)[N@H+](C)CC3)OCO2 ZINC000036032934 521887833 /nfs/dbraw/zinc/88/78/33/521887833.db2.gz CQQAESOLIQHLRS-MTYCGSIFSA-N 1 0 414.546 5.112 50 30 biogenic HKEARO C=CCC(O)(CC=C)c1ccc(C[N@H+](Cc2ccc(OC)c(OC)c2)CC(C)C)o1 ZINC000036150661 518688292 /nfs/dbraw/zinc/68/82/92/518688292.db2.gz JBKJEDGEGSLOGN-UHFFFAOYSA-N 1 0 413.558 5.295 50 30 HKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](CCCOC)Cc2ccc(C)s2)o1 ZINC000036154595 518695642 /nfs/dbraw/zinc/69/56/42/518695642.db2.gz DJITXKAFLWTJHI-UHFFFAOYSA-N 1 0 417.615 5.808 50 30 HKEARO C=CCC(O)(CC=C)c1ccc(C[N@H+](Cc2ccccc2)Cc2ccc(C)cc2)o1 ZINC000036157121 518688388 /nfs/dbraw/zinc/68/83/88/518688388.db2.gz WILBESAYUCWMJK-UHFFFAOYSA-N 1 0 401.550 6.130 50 30 HKEARO C=C(C)C(O)(C(=C)C)c1ccc(C[N@H+](Cc2ccccc2)Cc2ccc(C)cc2)o1 ZINC000036157123 518587351 /nfs/dbraw/zinc/58/73/51/518587351.db2.gz WTXVPHBSXUNBOL-UHFFFAOYSA-N 1 0 401.550 6.130 50 30 HKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccc(C)cc2)C[C@@H]2CCCO2)o1 ZINC000036157200 518698832 /nfs/dbraw/zinc/69/88/32/518698832.db2.gz FWZFMPTUIXSMRA-DEOSSOPVSA-N 1 0 423.597 5.889 50 30 HKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccc(C)cc2)C[C@H]2CCCO2)o1 ZINC000036157204 518698446 /nfs/dbraw/zinc/69/84/46/518698446.db2.gz FWZFMPTUIXSMRA-XMMPIXPASA-N 1 0 423.597 5.889 50 30 HKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccccc2)C[C@@H]2CCCO2)o1 ZINC000036157303 518698348 /nfs/dbraw/zinc/69/83/48/518698348.db2.gz WPVJFYFMNOSBTK-QHCPKHFHSA-N 1 0 409.570 5.581 50 30 HKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccccc2)C[C@H]2CCCO2)o1 ZINC000036157307 518697298 /nfs/dbraw/zinc/69/72/98/518697298.db2.gz WPVJFYFMNOSBTK-HSZRJFAPSA-N 1 0 409.570 5.581 50 30 HKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccccc2OC)[C@H](C)CC)o1 ZINC000036167803 518698863 /nfs/dbraw/zinc/69/88/63/518698863.db2.gz GKBAIEKIPLIHPO-OAQYLSRUSA-N 1 0 411.586 6.209 50 30 HKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccccc2OC)[C@@H](C)CC)o1 ZINC000036167805 518698583 /nfs/dbraw/zinc/69/85/83/518698583.db2.gz GKBAIEKIPLIHPO-NRFANRHFSA-N 1 0 411.586 6.209 50 30 HKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccccc2OC)CC(C)C)o1 ZINC000036167824 518697322 /nfs/dbraw/zinc/69/73/22/518697322.db2.gz USRNQMHAGJTJTA-UHFFFAOYSA-N 1 0 411.586 6.066 50 30 HKEARO C=CCC(O)(CC=C)c1ccc(C[N@H+](Cc2cccc(OC)c2OC)CC(C)C)o1 ZINC000036202331 518687342 /nfs/dbraw/zinc/68/73/42/518687342.db2.gz XOAPRUIJJIUGBS-UHFFFAOYSA-N 1 0 413.558 5.295 50 30 HKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](CCCOC)Cc2ccsc2)o1 ZINC000036202905 518695991 /nfs/dbraw/zinc/69/59/91/518695991.db2.gz QYNJFMWZEAPIHD-UHFFFAOYSA-N 1 0 403.588 5.500 50 30 HKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccccc2C)C[C@@H]2CCCO2)o1 ZINC000036203237 518698003 /nfs/dbraw/zinc/69/80/03/518698003.db2.gz KIKHYYASSFLFQS-DEOSSOPVSA-N 1 0 423.597 5.889 50 30 HKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccccc2C)C[C@H]2CCCO2)o1 ZINC000036203242 518698176 /nfs/dbraw/zinc/69/81/76/518698176.db2.gz KIKHYYASSFLFQS-XMMPIXPASA-N 1 0 423.597 5.889 50 30 HKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](CCCOC)Cc2cccc(C)c2)o1 ZINC000036203477 518697223 /nfs/dbraw/zinc/69/72/23/518697223.db2.gz KGRWDDXQOBWUEY-UHFFFAOYSA-N 1 0 411.586 5.747 50 30 HKEARO C=C(C)C(O)(C(=C)C)c1ccc(C[N@H+](Cc2cc(OC)cc(OC)c2)CC(C)C)o1 ZINC000036203673 518587859 /nfs/dbraw/zinc/58/78/59/518587859.db2.gz DTFSJLPIYVZJPY-UHFFFAOYSA-N 1 0 413.558 5.295 50 30 HKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C ZINC000036301573 518716851 /nfs/dbraw/zinc/71/68/51/518716851.db2.gz AZTXOUSOCHGNAS-JOCHJYFZSA-N 1 0 419.569 5.417 50 30 HKEARO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C ZINC000036301576 518725602 /nfs/dbraw/zinc/72/56/02/518725602.db2.gz AZTXOUSOCHGNAS-QFIPXVFZSA-N 1 0 419.569 5.417 50 30 HKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C(C)C ZINC000036301601 518715082 /nfs/dbraw/zinc/71/50/82/518715082.db2.gz HQMPYLWQOJPZRP-HSZRJFAPSA-N 1 0 419.569 5.511 50 30 HKEARO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C(C)C ZINC000036301604 518725475 /nfs/dbraw/zinc/72/54/75/518725475.db2.gz HQMPYLWQOJPZRP-QHCPKHFHSA-N 1 0 419.569 5.511 50 30 HKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308256 518713835 /nfs/dbraw/zinc/71/38/35/518713835.db2.gz UPLPGOPESZQFBX-JOCHJYFZSA-N 1 0 419.569 5.419 50 30 HKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308260 518724220 /nfs/dbraw/zinc/72/42/20/518724220.db2.gz UPLPGOPESZQFBX-QFIPXVFZSA-N 1 0 419.569 5.419 50 30 HKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308538 518712873 /nfs/dbraw/zinc/71/28/73/518712873.db2.gz GYVRRIPACITFNK-HSZRJFAPSA-N 1 0 419.569 5.512 50 30 HKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308541 518723428 /nfs/dbraw/zinc/72/34/28/518723428.db2.gz GYVRRIPACITFNK-QHCPKHFHSA-N 1 0 419.569 5.512 50 30 HKEARO C=C[C@@](C)(O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036308825 519298633 /nfs/dbraw/zinc/29/86/33/519298633.db2.gz USACOGDHYIGBCO-RUZDIDTESA-N 1 0 423.532 5.168 50 30 HKEARO C=C[C@](C)(O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036308827 519305040 /nfs/dbraw/zinc/30/50/40/519305040.db2.gz USACOGDHYIGBCO-VWLOTQADSA-N 1 0 423.532 5.168 50 30 HKEARO C=C[C@@](C)(O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036308833 519297563 /nfs/dbraw/zinc/29/75/63/519297563.db2.gz OBDOPLYVHPZVKN-RUZDIDTESA-N 1 0 423.532 5.168 50 30 HKEARO C=C[C@](C)(O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036308835 519304459 /nfs/dbraw/zinc/30/44/59/519304459.db2.gz OBDOPLYVHPZVKN-VWLOTQADSA-N 1 0 423.532 5.168 50 30 HKEARO C=C[C@@](C)(O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C ZINC000036308852 519297461 /nfs/dbraw/zinc/29/74/61/519297461.db2.gz ONEQDCFSQHJZMG-AREMUKBSSA-N 1 0 419.569 5.274 50 30 HKEARO C=C[C@](C)(O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C ZINC000036308854 519303788 /nfs/dbraw/zinc/30/37/88/519303788.db2.gz ONEQDCFSQHJZMG-SANMLTNESA-N 1 0 419.569 5.274 50 30 HKEARO C=C[C@@](C)(O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346107 519298692 /nfs/dbraw/zinc/29/86/92/519298692.db2.gz GCHBSYNXLCCIIS-AREMUKBSSA-N 1 0 419.569 5.430 50 30 HKEARO C=C[C@](C)(O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346108 519305162 /nfs/dbraw/zinc/30/51/62/519305162.db2.gz GCHBSYNXLCCIIS-SANMLTNESA-N 1 0 419.569 5.430 50 30 HKEARO Nc1[nH+]c2ccccc2n1/C(=N/C(Cl)=C(Cl)Cl)c1ccc(Cl)cc1 ZINC000041097493 527562032 /nfs/dbraw/zinc/56/20/32/527562032.db2.gz VUEOWRJRLJPMRR-HZHRSRAPSA-N 1 0 400.096 5.410 50 30 HKEARO CCCCCCCCCCC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1 ZINC000042682019 519980433 /nfs/dbraw/zinc/98/04/33/519980433.db2.gz BVEYTXDHUKGBCO-UHFFFAOYSA-N 1 0 421.605 6.145 50 30 HKEARO CC1(C)CN2C(CS/C(NC3CCCCC3)=[NH+]\C3CCCCC3)=CSC2=N1 ZINC000049844830 520496802 /nfs/dbraw/zinc/49/68/02/520496802.db2.gz OOSUDWRRWZVFEB-UHFFFAOYSA-N 1 0 406.665 5.369 50 30 in-vitro HKEARO CC1=C(C#Cc2ccccc2)c2ccccc2O[C@@]1(c1ccccc1)N1CCCCC1 ZINC000051127129 520790734 /nfs/dbraw/zinc/79/07/34/520790734.db2.gz OBCSOQUJDREBGZ-LJAQVGFWSA-N 1 0 405.541 6.243 50 30 HKEARO CC1=C(C#Cc2ccccc2)c2ccccc2O[C@]1(c1ccccc1)N1CCCCC1 ZINC000051127133 520790911 /nfs/dbraw/zinc/79/09/11/520790911.db2.gz OBCSOQUJDREBGZ-GDLZYMKVSA-N 1 0 405.541 6.243 50 30 HKEARO CCCOC(=O)Nc1ccccc1[NH+]=C1CCCC1=Cc1ccc(Cl)cc1Cl ZINC000051329724 520213756 /nfs/dbraw/zinc/21/37/56/520213756.db2.gz YTUZPQJBKBGGLO-AJYPUEJJSA-N 1 0 417.336 7.292 50 30 HKEARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000052683771 568775889 /nfs/dbraw/zinc/77/58/89/568775889.db2.gz PUJNIYQBEOIWAK-UHFFFAOYSA-N 1 0 404.436 5.033 50 30 HKEARO O=C(/C=C/C1=C([NH+]2CCCCCC2)Cc2ccccc21)c1cccc(Br)c1 ZINC000055129796 527593919 /nfs/dbraw/zinc/59/39/19/527593919.db2.gz WQHYKKYGPXYPCL-OUKQBFOZSA-N 1 0 422.366 6.031 50 30 HKEARO CC(C)(C)[N@H+](CC#C[C@@](O)(c1ccccc1)c1cccc(F)c1)Cc1ccccc1 ZINC000055496477 518700118 /nfs/dbraw/zinc/70/01/18/518700118.db2.gz HMKKAPZFFFZAIN-HHHXNRCGSA-N 1 0 401.525 5.366 50 30 HKEARO CC(C)(C)[N@H+](CC#C[C@](O)(c1ccccc1)c1cccc(F)c1)Cc1ccccc1 ZINC000055496479 518700230 /nfs/dbraw/zinc/70/02/30/518700230.db2.gz HMKKAPZFFFZAIN-MHZLTWQESA-N 1 0 401.525 5.366 50 30 HKEARO Oc1ccc2ccccc2c1/C=N/c1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057227612 526355387 /nfs/dbraw/zinc/35/53/87/526355387.db2.gz YLUNJTYPBNUSIK-ZTKZIYFRSA-N 1 0 421.544 5.618 50 30 HKEARO CCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)Nc1ccccc1 ZINC000059042387 558931685 /nfs/dbraw/zinc/93/16/85/558931685.db2.gz TUHRIRCHZBJKQU-UHFFFAOYSA-O 1 0 405.647 7.013 50 30 HKEARO C=CCCCCCCCCC(=O)OCC[N+](C)(C)CCCCCCCCCCCC ZINC000059044828 558931672 /nfs/dbraw/zinc/93/16/72/558931672.db2.gz DGFWYQACOQHWBR-UHFFFAOYSA-N 1 0 424.734 7.834 50 30 HKEARO CCCCCCCCCCCCN1CC[NH+](CCCCCCCCCCCC)CC1 ZINC000059359811 520007618 /nfs/dbraw/zinc/00/76/18/520007618.db2.gz AYMBWPSTENUSCR-UHFFFAOYSA-N 1 0 422.786 8.446 50 30 HKEARO CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC ZINC000059641242 520069333 /nfs/dbraw/zinc/06/93/33/520069333.db2.gz YFZDLRVCXDBOPH-UHFFFAOYSA-N 1 0 410.795 9.685 50 30 HKEARO CC(C)[N@H+](CC#C[C@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000061991224 560568390 /nfs/dbraw/zinc/56/83/90/560568390.db2.gz LTKDFKKKYXDIAU-MAARLIENSA-N 1 0 417.593 5.998 50 30 biogenic HKEARO CCn1c2ccccc2c2cc(/C=[NH+]/CCc3ccc(OC(F)(F)F)cc3)ccc21 ZINC000066091311 569314511 /nfs/dbraw/zinc/31/45/11/569314511.db2.gz VBALGLZEBQLAPV-LQKURTRISA-N 1 0 410.439 6.375 50 30 HKEARO CCC(CC)C(=O)NC(Nc1ccc(OC)cc1)=[NH+]CCc1c[nH]c2ccccc12 ZINC000066437670 568971082 /nfs/dbraw/zinc/97/10/82/568971082.db2.gz IYHVHCNYKYZWBS-UHFFFAOYSA-N 1 0 406.530 5.389 50 30 HKEARO CCC1([C@@](O)(C#CC[N@H+](Cc2ccccc2)C(C)(C)C)c2ccccc2)CCCC1 ZINC000067194104 568942177 /nfs/dbraw/zinc/94/21/77/568942177.db2.gz VWMPSXHEPCTYSO-MUUNZHRXSA-N 1 0 403.610 6.149 50 30 HKEARO CCC1([C@](O)(C#CC[N@H+](Cc2ccccc2)C(C)(C)C)c2ccccc2)CCCC1 ZINC000067194105 568942097 /nfs/dbraw/zinc/94/20/97/568942097.db2.gz VWMPSXHEPCTYSO-NDEPHWFRSA-N 1 0 403.610 6.149 50 30 HKEARO CCCCCCCCCOC[N+](C)(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000068576550 571133957 /nfs/dbraw/zinc/13/39/57/571133957.db2.gz PXWQLYKPHGAMNP-UHFFFAOYSA-O 1 0 420.702 7.288 50 30 HKEARO CCCCCCCCCCCCCCCCn1c2c(c(=[NH2+])c3ccccc31)CCC2 ZINC000068589144 571134027 /nfs/dbraw/zinc/13/40/27/571134027.db2.gz GMULZZCUICEJKQ-UHFFFAOYSA-N 1 0 408.674 8.091 50 30 HKEARO N#Cc1ccc(C[NH+]2CCC3(C[C@H]3c3nc(-c4cccc(Cl)c4)no3)CC2)cc1 ZINC000069668022 571237691 /nfs/dbraw/zinc/23/76/91/571237691.db2.gz JJNRNCTUYNTXPR-FQEVSTJZSA-N 1 0 404.901 5.031 50 30 HKEARO N#Cc1ccc(C[NH+]2CCC3(C[C@@H]3c3nc(-c4cccc(Cl)c4)no3)CC2)cc1 ZINC000069668024 571237672 /nfs/dbraw/zinc/23/76/72/571237672.db2.gz JJNRNCTUYNTXPR-HXUWFJFHSA-N 1 0 404.901 5.031 50 30 HKEARO N#Cc1ccc(C[NH+]2CCC3(C[C@H]3c3nc(-c4cccc(Cl)c4)no3)CC2)c(F)c1 ZINC000069847707 571247019 /nfs/dbraw/zinc/24/70/19/571247019.db2.gz UHBCSNDXKTZAST-IBGZPJMESA-N 1 0 422.891 5.170 50 30 HKEARO N#Cc1ccc(C[NH+]2CCC3(C[C@@H]3c3nc(-c4cccc(Cl)c4)no3)CC2)c(F)c1 ZINC000069847709 571246962 /nfs/dbraw/zinc/24/69/62/571246962.db2.gz UHBCSNDXKTZAST-LJQANCHMSA-N 1 0 422.891 5.170 50 30 HKEARO CCCCCCCCC[N+](C)(C)CCNC(=O)c1cc2c3ccccc3[nH]c2c(C)n1 ZINC000070664752 569413141 /nfs/dbraw/zinc/41/31/41/569413141.db2.gz NMLYRLLWVDYESA-UHFFFAOYSA-O 1 0 423.625 5.581 50 30 biogenic HKEARO CCCCCCCCCCCCCCCC1=[NH+]CCc2c3cc(OC)ccc3[nH]c21 ZINC000070665698 569413132 /nfs/dbraw/zinc/41/31/32/569413132.db2.gz WGJNYQRQQDBOMG-UHFFFAOYSA-N 1 0 410.646 8.003 50 30 biogenic HKEARO CCCCCCCCCCCC[N+](C)(C)CCOc1ccc2c(C)cc(=O)oc2c1 ZINC000070665932 569413146 /nfs/dbraw/zinc/41/31/46/569413146.db2.gz PCQDHAKTEVVVSN-UHFFFAOYSA-N 1 0 416.626 6.478 50 30 biogenic HKEARO CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000070671689 569413178 /nfs/dbraw/zinc/41/31/78/569413178.db2.gz YLWCISRZRCPRIT-LOSJGSFVSA-N 1 0 407.683 7.275 50 30 biogenic HKEARO S=C1N(c2ccccc2)/C(=N/C2CCCCC2)[C@H]([NH+]2CCCCC2)C12CCCCC2 ZINC000071405901 571293811 /nfs/dbraw/zinc/29/38/11/571293811.db2.gz CBDLBSOSUGQUBV-DRSALWLGSA-N 1 0 423.670 6.370 50 30 HKEARO S=C1N(c2ccccc2)/C(=N/C2CCCCC2)[C@@H]([NH+]2CCCCC2)C12CCCCC2 ZINC000071405902 571293863 /nfs/dbraw/zinc/29/38/63/571293863.db2.gz CBDLBSOSUGQUBV-ZQULZTDNSA-N 1 0 423.670 6.370 50 30 HKEARO CCCC[N@H+](C)Cc1[nH]c2ccccc2c1CC(C#N)(c1ccccc1)c1ccccc1 ZINC000071769194 558910862 /nfs/dbraw/zinc/91/08/62/558910862.db2.gz VZYOPIIIZNBGQN-UHFFFAOYSA-N 1 0 421.588 6.452 50 30 HKEARO N#CC1CC[NH+](Cc2cc3cc4c(cc3nc2-c2ccc(Cl)cc2)OCO4)CC1 ZINC000072410375 558977418 /nfs/dbraw/zinc/97/74/18/558977418.db2.gz WSBNHUNBAUJVFQ-UHFFFAOYSA-N 1 0 405.885 5.019 50 30 HKEARO COc1cc2cc(C[NH+]3CCC(C#N)CC3)c(-c3cccc(Cl)c3)nc2cc1OC ZINC000072433338 558979669 /nfs/dbraw/zinc/97/96/69/558979669.db2.gz KMEFVDXUCAFETP-UHFFFAOYSA-N 1 0 421.928 5.308 50 30 HKEARO N#Cc1ccc(COCC2CC[NH+](Cc3csc(-c4ccccc4)n3)CC2)cc1 ZINC000077191703 571312300 /nfs/dbraw/zinc/31/23/00/571312300.db2.gz NERJFULBZNQASE-UHFFFAOYSA-N 1 0 403.551 5.111 50 30 HKEARO CC(C)COc1ccc(C[N+](=O)c2ccc(-c3nc(-c4ccccc4)no3)cc2)cc1 ZINC000080343913 519761889 /nfs/dbraw/zinc/76/18/89/519761889.db2.gz NGRQJAKHPULJPG-NTFVMDSBSA-N 1 0 413.477 5.699 50 30 HKEARO CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC[NH+](C)C)n2)cc1 ZINC000082087262 568820735 /nfs/dbraw/zinc/82/07/35/568820735.db2.gz ATNQRHOZCXIVEL-UHFFFAOYSA-N 1 0 409.477 5.082 50 30 HKEARO COc1ccc([C@@H](C(=O)NC2CCCC2)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000082138216 568822281 /nfs/dbraw/zinc/82/22/81/568822281.db2.gz XVPYZASBCYJBQZ-VWLOTQADSA-N 1 0 406.570 5.590 50 30 HKEARO COc1ccc([C@H](C(=O)NC2CCCC2)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000082138217 568822338 /nfs/dbraw/zinc/82/23/38/568822338.db2.gz XVPYZASBCYJBQZ-RUZDIDTESA-N 1 0 406.570 5.590 50 30 HKEARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2C(=S)Nc1ccc(Cl)cc1Cl ZINC000095545401 568636094 /nfs/dbraw/zinc/63/60/94/568636094.db2.gz SECHNLXDFGYFOW-BEFAXECRSA-N 1 0 406.382 5.527 50 30 HKEARO CCOc1ccc(C2=CC[N@H+](Cc3cn(CCC#N)nc3-c3ccccc3)CC2)cc1 ZINC000096003284 568681905 /nfs/dbraw/zinc/68/19/05/568681905.db2.gz JAUQJXJHMKWTAJ-UHFFFAOYSA-N 1 0 412.537 5.152 50 30 HKEARO CCCCCCCCn1cc(C[NH+](CC)CC)c2cc(-c3cnc(N)nc3)ccc21 ZINC000096258399 568713019 /nfs/dbraw/zinc/71/30/19/568713019.db2.gz HKAUEDVXIIXVGY-UHFFFAOYSA-N 1 0 407.606 5.883 50 30 in-vitro HKEARO Cc1ccc(Cn2cccc2C[N@@H+](Cc2ccccc2C#N)CC2CCCCC2)cc1 ZINC000096299916 568723260 /nfs/dbraw/zinc/72/32/60/568723260.db2.gz USUIVIBAPAAHGC-UHFFFAOYSA-N 1 0 411.593 6.299 50 30 HKEARO C[NH+](C)[C@@H](CNc1oc(-c2cccs2)nc1C#N)c1ccc(C(F)(F)F)cc1 ZINC000096305434 568722982 /nfs/dbraw/zinc/72/29/82/568722982.db2.gz CTJWEQFUPSABLJ-HNNXBMFYSA-N 1 0 406.433 5.008 50 30 HKEARO C[NH+](C)[C@H](CNc1oc(-c2cccs2)nc1C#N)c1ccc(C(F)(F)F)cc1 ZINC000096305435 568723067 /nfs/dbraw/zinc/72/30/67/568723067.db2.gz CTJWEQFUPSABLJ-OAHLLOKOSA-N 1 0 406.433 5.008 50 30 HKEARO COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC[NH+]3CCCCC3)n2)cc1 ZINC000096346419 568737620 /nfs/dbraw/zinc/73/76/20/568737620.db2.gz ZMNRIDFPVPUMKY-UHFFFAOYSA-N 1 0 421.488 5.226 50 30 HKEARO CC[NH+](CC)[C@@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000096346422 568737624 /nfs/dbraw/zinc/73/76/24/568737624.db2.gz HIQPKOZLCYDEFP-QHCPKHFHSA-N 1 0 416.569 6.006 50 30 HKEARO CC[NH+](CC)[C@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000096346423 568737653 /nfs/dbraw/zinc/73/76/53/568737653.db2.gz HIQPKOZLCYDEFP-HSZRJFAPSA-N 1 0 416.569 6.006 50 30 HKEARO Cc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccc(C(C)(C)C)cc3)[NH+](C)C)o2)cc1 ZINC000096346424 568737649 /nfs/dbraw/zinc/73/76/49/568737649.db2.gz RDSYTMZASBRSOH-QFIPXVFZSA-N 1 0 402.542 5.534 50 30 HKEARO Cc1ccc(-c2nc(C#N)c(NC[C@H](c3ccc(C(C)(C)C)cc3)[NH+](C)C)o2)cc1 ZINC000096346425 568737711 /nfs/dbraw/zinc/73/77/11/568737711.db2.gz RDSYTMZASBRSOH-JOCHJYFZSA-N 1 0 402.542 5.534 50 30 HKEARO CCC[NH+](CCC)C[C@H](O)Cn1cc(/C=C\C(=O)c2ccccc2)c2ccccc21 ZINC000096498578 568755507 /nfs/dbraw/zinc/75/55/07/568755507.db2.gz VMANASJNJCMQIT-SYKNXGGPSA-N 1 0 404.554 5.020 50 30 HKEARO CCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C\C(=O)c2ccccc2)c2ccccc21 ZINC000096498580 521648201 /nfs/dbraw/zinc/64/82/01/521648201.db2.gz VMANASJNJCMQIT-HVMBHNBBSA-N 1 0 404.554 5.020 50 30 HKEARO CCCCCCCCCC[C@@H](C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 ZINC000097950614 559124844 /nfs/dbraw/zinc/12/48/44/559124844.db2.gz BDTUDUVSLLJWQK-SANMLTNESA-N 1 0 418.686 7.286 50 30 HKEARO CCCCCCCCCC[C@H](C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 ZINC000097950615 559124814 /nfs/dbraw/zinc/12/48/14/559124814.db2.gz BDTUDUVSLLJWQK-AREMUKBSSA-N 1 0 418.686 7.286 50 30 HKEARO CCCCCCCCCCCCCC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000097950850 559124816 /nfs/dbraw/zinc/12/48/16/559124816.db2.gz PWNSQAVPFRIYLT-UHFFFAOYSA-N 1 0 400.651 6.468 50 30 HKEARO CCCCCCCCCCCC(=O)OC(CN1CCCCC1)C[NH+]1CCCCC1 ZINC000097951049 558863289 /nfs/dbraw/zinc/86/32/89/558863289.db2.gz MCWGCPKVHBAGSK-UHFFFAOYSA-N 1 0 408.671 5.791 50 30 HKEARO CCCCCCCCCCCC(=O)O[C@@H](CN1CCCC1=O)C[N+]1(C)CCCCC1 ZINC000097951217 558863224 /nfs/dbraw/zinc/86/32/24/558863224.db2.gz MRNCKQSFUMMCMO-QHCPKHFHSA-N 1 0 423.662 5.072 50 30 HKEARO CCCCCCCCCCCC(=O)O[C@H](CN1CCCC1=O)C[N+]1(C)CCCCC1 ZINC000097951218 558863263 /nfs/dbraw/zinc/86/32/63/558863263.db2.gz MRNCKQSFUMMCMO-HSZRJFAPSA-N 1 0 423.662 5.072 50 30 HKEARO CCCCCCCCCCCC[NH2+][C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000097951928 559124855 /nfs/dbraw/zinc/12/48/55/559124855.db2.gz MZRMKRVONPBPNY-JOCHJYFZSA-N 1 0 402.579 5.228 50 30 HKEARO CCCCCCCCCCCC[NH2+][C@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000097951929 559124872 /nfs/dbraw/zinc/12/48/72/559124872.db2.gz SUZURIGXHXDMJE-QHCPKHFHSA-N 1 0 416.606 5.618 50 30 HKEARO CCCCCCCCCCCCCCCCCC[NH2+][C@H]1c2ccccc2N(C)C1=O ZINC000097973086 558998035 /nfs/dbraw/zinc/99/80/35/558998035.db2.gz FZERTAREUVXWKE-SANMLTNESA-N 1 0 414.678 7.555 50 30 HKEARO CCCCCCCCCCCCCCCCn1c[n+](-c2ccccc2)c2ccccc21 ZINC000097997823 559012030 /nfs/dbraw/zinc/01/20/30/559012030.db2.gz LFLDQGMJNMZCIJ-UHFFFAOYSA-N 1 0 419.677 8.399 50 30 HKEARO CCCCCCC[C@@H]1[C@H](O)C[C@H](c2ccc(OC)cc2)[NH2+][C@@H]1c1ccc(OC)cc1 ZINC000098009110 559126110 /nfs/dbraw/zinc/12/61/10/559126110.db2.gz IUVNAZXEDLWMKH-VEYUFSJPSA-N 1 0 411.586 5.817 50 30 HKEARO CCCCCCC[C@H]1[C@H](O)C[C@H](c2ccc(OC)cc2)[NH2+][C@@H]1c1ccc(OC)cc1 ZINC000098009111 559126153 /nfs/dbraw/zinc/12/61/53/559126153.db2.gz IUVNAZXEDLWMKH-BKKFENPESA-N 1 0 411.586 5.817 50 30 HKEARO CCCCCCC[C@@H]1[C@@H](O)C[C@H](c2ccc(OC)cc2)[NH2+][C@@H]1c1ccc(OC)cc1 ZINC000098009112 559126119 /nfs/dbraw/zinc/12/61/19/559126119.db2.gz IUVNAZXEDLWMKH-FXSWLTOZSA-N 1 0 411.586 5.817 50 30 HKEARO CCCCCCC[C@H]1[C@@H](O)C[C@H](c2ccc(OC)cc2)[NH2+][C@@H]1c1ccc(OC)cc1 ZINC000098009113 559126162 /nfs/dbraw/zinc/12/61/62/559126162.db2.gz IUVNAZXEDLWMKH-ROXDYWFKSA-N 1 0 411.586 5.817 50 30 HKEARO CCCCCCC[C@]1(O)[C@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1CCC ZINC000098043786 559126233 /nfs/dbraw/zinc/12/62/33/559126233.db2.gz HOYNZWRMBYCLFF-UPPVEEHQSA-N 1 0 407.642 7.216 50 30 HKEARO CCCCCCC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1CCC ZINC000098043787 559126250 /nfs/dbraw/zinc/12/62/50/559126250.db2.gz HOYNZWRMBYCLFF-OLCBNHMFSA-N 1 0 407.642 7.216 50 30 HKEARO CCCCCCC[C@]1(O)[C@@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1CCC ZINC000098043788 559126213 /nfs/dbraw/zinc/12/62/13/559126213.db2.gz HOYNZWRMBYCLFF-JNEVVNAJSA-N 1 0 407.642 7.216 50 30 HKEARO CCCCCCC[C@@]1(O)[C@@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1CCC ZINC000098043789 559126222 /nfs/dbraw/zinc/12/62/22/559126222.db2.gz HOYNZWRMBYCLFF-LPXKIKMRSA-N 1 0 407.642 7.216 50 30 HKEARO CCCCCCC[C@@](O)(c1ccc(OC)cc1)[C@@H](C[NH+]1CCCCC1)c1ccccc1 ZINC000098048928 559032541 /nfs/dbraw/zinc/03/25/41/559032541.db2.gz NNPDRMLLLYWNQT-WUFINQPMSA-N 1 0 423.641 6.513 50 30 HKEARO CCCCCCC[C@](O)(c1ccc(OC)cc1)[C@@H](C[NH+]1CCCCC1)c1ccccc1 ZINC000098048929 559032473 /nfs/dbraw/zinc/03/24/73/559032473.db2.gz NNPDRMLLLYWNQT-NSOVKSMOSA-N 1 0 423.641 6.513 50 30 HKEARO CCCCCCC[C@@](O)(c1ccc(OC)cc1)[C@H](C[NH+]1CCCCC1)c1ccccc1 ZINC000098048930 559032483 /nfs/dbraw/zinc/03/24/83/559032483.db2.gz NNPDRMLLLYWNQT-VSGBNLITSA-N 1 0 423.641 6.513 50 30 HKEARO CCCCCCC[C@](O)(c1ccc(OC)cc1)[C@H](C[NH+]1CCCCC1)c1ccccc1 ZINC000098048931 559032550 /nfs/dbraw/zinc/03/25/50/559032550.db2.gz NNPDRMLLLYWNQT-IZLXSDGUSA-N 1 0 423.641 6.513 50 30 HKEARO CCCCCCC[C@@](O)(c1ccc(CC)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000098048986 559033049 /nfs/dbraw/zinc/03/30/49/559033049.db2.gz NSXQMHDRZLIFNJ-WUFINQPMSA-N 1 0 423.641 5.913 50 30 HKEARO CCCCCCC[C@](O)(c1ccc(CC)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000098048987 559033030 /nfs/dbraw/zinc/03/30/30/559033030.db2.gz NSXQMHDRZLIFNJ-NSOVKSMOSA-N 1 0 423.641 5.913 50 30 HKEARO CCCCCCC[C@@](O)(c1ccc(CC)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000098048988 559033043 /nfs/dbraw/zinc/03/30/43/559033043.db2.gz NSXQMHDRZLIFNJ-VSGBNLITSA-N 1 0 423.641 5.913 50 30 HKEARO CCCCCCC[C@](O)(c1ccc(CC)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000098048989 559033039 /nfs/dbraw/zinc/03/30/39/559033039.db2.gz NSXQMHDRZLIFNJ-IZLXSDGUSA-N 1 0 423.641 5.913 50 30 HKEARO CCCCCCCCCCCCCCCC[NH2+]Cc1ccc(OCCCC)cc1 ZINC000100023507 519998362 /nfs/dbraw/zinc/99/83/62/519998362.db2.gz VADYIMYGOUICRI-UHFFFAOYSA-N 1 0 403.695 8.436 50 30 HKEARO CCCCCCCCCCCCCCCC[NH2+]Cc1ccccc1OCCC(C)C ZINC000100023536 559128630 /nfs/dbraw/zinc/12/86/30/559128630.db2.gz KKNZUBXSCICZKC-UHFFFAOYSA-N 1 0 417.722 8.682 50 30 HKEARO CCCCCCCCCCCCCCCC[NH2+]Cc1ccc(OCCOC)cc1 ZINC000100023653 559128626 /nfs/dbraw/zinc/12/86/26/559128626.db2.gz SMHHDTPOICSDLU-UHFFFAOYSA-N 1 0 405.667 7.283 50 30 HKEARO CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1 ZINC000100095318 568935317 /nfs/dbraw/zinc/93/53/17/568935317.db2.gz YEAYHNRJRKXWNV-UHFFFAOYSA-O 1 0 403.675 6.470 50 30 HKEARO CCCCCCCCc1ccc(N[N+](=O)c2ccc(CCCCCCCC)cc2)cc1 ZINC000100224725 520048809 /nfs/dbraw/zinc/04/88/09/520048809.db2.gz OFYPIEJDOXRDDB-FLWNBWAVSA-N 1 0 422.657 9.418 50 30 HKEARO CCCCCCCCCCOc1ccc(NC(=O)NCC[NH+]2CCCCC2)cc1 ZINC000100284959 520023029 /nfs/dbraw/zinc/02/30/29/520023029.db2.gz MBRWMGLWIRXJOQ-UHFFFAOYSA-N 1 0 403.611 5.814 50 30 HKEARO CCCCCCCCc1ccc(N[N+](=O)c2ccc(CCCCCCCC)cc2)cc1 ZINC000100501953 558752444 /nfs/dbraw/zinc/75/24/44/558752444.db2.gz WNGPODKLXRROEA-UHFFFAOYSA-N 1 0 423.665 8.930 50 30 HKEARO CCCCCCCn1c2ccccc2n(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N ZINC000100575226 559230728 /nfs/dbraw/zinc/23/07/28/559230728.db2.gz GFFZKLYFMJMWFK-UHFFFAOYSA-N 1 0 418.368 6.082 50 30 HKEARO CCCCCCCCCCCCSC(NCc1ccc(C)cc1)=[NH+]CCCC ZINC000100599314 559136872 /nfs/dbraw/zinc/13/68/72/559136872.db2.gz VPDBAJKATFOVJL-UHFFFAOYSA-N 1 0 404.708 7.895 50 30 HKEARO CCCCCCCCCC[C@H](C(=O)OCc1ccccc1)[N+](C)(C)Cc1ccccc1 ZINC000100657829 520025272 /nfs/dbraw/zinc/02/52/72/520025272.db2.gz RKXYPORXTTVFBW-HHHXNRCGSA-N 1 0 424.649 6.906 50 30 HKEARO CCCCCCCCCC[C@@H](C(=O)OCc1ccccc1)[N+](C)(C)Cc1ccccc1 ZINC000100657830 559137382 /nfs/dbraw/zinc/13/73/82/559137382.db2.gz RKXYPORXTTVFBW-MHZLTWQESA-N 1 0 424.649 6.906 50 30 HKEARO CCCCCCCOc1ccc(C(=O)[C@H](C[NH+]2CCCCC2)c2ccccc2)cc1 ZINC000100668349 559251356 /nfs/dbraw/zinc/25/13/56/559251356.db2.gz PVPQRPXZKLCJGO-AREMUKBSSA-N 1 0 407.598 6.488 50 30 HKEARO CCCCCCCOc1ccc(C(=O)[C@@H](C[NH+]2CCCCC2)c2ccccc2)cc1 ZINC000100668350 559251376 /nfs/dbraw/zinc/25/13/76/559251376.db2.gz PVPQRPXZKLCJGO-SANMLTNESA-N 1 0 407.598 6.488 50 30 HKEARO CCCCCCCCCC[C@H](C(=O)OC1CCCCC1)[N+](C)(C)Cc1ccccc1 ZINC000100690107 569012992 /nfs/dbraw/zinc/01/29/92/569012992.db2.gz BUUOLRNUSJDNKU-AREMUKBSSA-N 1 0 416.670 7.038 50 30 HKEARO CCCCCCCCCC[C@@H](C(=O)OC1CCCCC1)[N+](C)(C)Cc1ccccc1 ZINC000100690109 569013007 /nfs/dbraw/zinc/01/30/07/569013007.db2.gz BUUOLRNUSJDNKU-SANMLTNESA-N 1 0 416.670 7.038 50 30 HKEARO CCCCCCCCC(=O)Oc1c(C)cc(OC[C@H](O)C[NH2+]C(C)C)c(C)c1C ZINC000100719685 559138352 /nfs/dbraw/zinc/13/83/52/559138352.db2.gz NGVXFQAOQBXBDA-OAQYLSRUSA-N 1 0 407.595 5.006 50 30 HKEARO CCCCCCCCC(=O)Oc1c(C)cc(OC[C@@H](O)C[NH2+]C(C)C)c(C)c1C ZINC000100719687 559138305 /nfs/dbraw/zinc/13/83/05/559138305.db2.gz NGVXFQAOQBXBDA-NRFANRHFSA-N 1 0 407.595 5.006 50 30 HKEARO CCCCCCCCCCCC(=O)NCCCCCCCCCCCC[NH+](C)C ZINC000100815693 559141054 /nfs/dbraw/zinc/14/10/54/559141054.db2.gz QSGLHMGDBYDBTE-UHFFFAOYSA-N 1 0 410.731 7.486 50 30 HKEARO CCCCCCCCCCCCCCCCOC(=O)C[n+]1cccc(C(N)=O)c1 ZINC000100857549 569013139 /nfs/dbraw/zinc/01/31/39/569013139.db2.gz CCHGFEUPOVFPQF-UHFFFAOYSA-O 1 0 405.603 5.098 50 30 HKEARO CCCCCCCCCCCCCCCCOC(=O)C[n+]1ccc(C(N)=O)cc1 ZINC000100857551 569013149 /nfs/dbraw/zinc/01/31/49/569013149.db2.gz PUZKAZXDKSUJPB-UHFFFAOYSA-O 1 0 405.603 5.098 50 30 HKEARO CCCCCCCCCCCCNC(=O)C[n+]1cccc(C(=O)Nc2ccccc2)c1 ZINC000100857776 569013119 /nfs/dbraw/zinc/01/31/19/569013119.db2.gz IWHBBUMCASMYRL-UHFFFAOYSA-O 1 0 424.609 5.264 50 30 HKEARO CCCCCCCCCCCC[NH2+][C@@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000100951311 559142267 /nfs/dbraw/zinc/14/22/67/559142267.db2.gz SUZURIGXHXDMJE-HSZRJFAPSA-N 1 0 416.606 5.618 50 30 HKEARO C=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCCCCCCCC ZINC000101012091 518698945 /nfs/dbraw/zinc/69/89/45/518698945.db2.gz MUQZIMFMYHEGGK-UHFFFAOYSA-O 1 0 423.750 7.407 50 30 HKEARO CCCCCCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1 ZINC000101014272 519998755 /nfs/dbraw/zinc/99/87/55/519998755.db2.gz JPYMIDLPHIHRNY-UHFFFAOYSA-O 1 0 417.702 6.861 50 30 HKEARO CCCCCCCCCCCCCCCC[n+]1c2ccccc2sc1SC ZINC000101017567 569013115 /nfs/dbraw/zinc/01/31/15/569013115.db2.gz SDIRWJOYYKTAKT-UHFFFAOYSA-N 1 0 406.725 8.392 50 30 HKEARO CCCCCCCCCCCCCCCCCCSC[C@H](O)C[N+](C)(C)C ZINC000101022685 519996725 /nfs/dbraw/zinc/99/67/25/519996725.db2.gz WISNAAHUHADLBU-XMMPIXPASA-N 1 0 402.753 7.048 50 30 HKEARO CCCCCCCCCCCCCCCCCCSC[C@@H](O)C[N+](C)(C)C ZINC000101022689 569013140 /nfs/dbraw/zinc/01/31/40/569013140.db2.gz WISNAAHUHADLBU-DEOSSOPVSA-N 1 0 402.753 7.048 50 30 HKEARO CCCCCCCC[N+](C)(C)Cc1cc(P(=O)(OC(C)C)OC(C)C)no1 ZINC000101124217 560788161 /nfs/dbraw/zinc/78/81/61/560788161.db2.gz UDSRGSBYKKECQW-UHFFFAOYSA-N 1 0 403.524 5.280 50 30 HKEARO CCCCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1F ZINC000101352081 559146544 /nfs/dbraw/zinc/14/65/44/559146544.db2.gz DJOZXRKJVGMGEZ-UHFFFAOYSA-N 1 0 422.382 6.617 50 30 HKEARO S=C1N(c2ccccc2)/C(=N/C2CCCCC2)[C@H]([NH+]2CCCC2)C12CCCCC2 ZINC000101377318 560793680 /nfs/dbraw/zinc/79/36/80/560793680.db2.gz DUINUOPVOYFWBA-WWCBRRATSA-N 1 0 409.643 5.980 50 30 HKEARO CCCCCCC[C@@](O)(c1ccc(OCC)cc1)[C@@H](C[NH+]1CCCC1)c1ccccc1 ZINC000101460770 560794906 /nfs/dbraw/zinc/79/49/06/560794906.db2.gz HQVUKFVZXYJPFB-WUFINQPMSA-N 1 0 423.641 6.513 50 30 HKEARO CCCCCCC[C@](O)(c1ccc(OCC)cc1)[C@@H](C[NH+]1CCCC1)c1ccccc1 ZINC000101460772 560794892 /nfs/dbraw/zinc/79/48/92/560794892.db2.gz HQVUKFVZXYJPFB-NSOVKSMOSA-N 1 0 423.641 6.513 50 30 HKEARO CCCCCCC[C@@](O)(c1ccc(OCC)cc1)[C@H](C[NH+]1CCCC1)c1ccccc1 ZINC000101460775 560794932 /nfs/dbraw/zinc/79/49/32/560794932.db2.gz HQVUKFVZXYJPFB-VSGBNLITSA-N 1 0 423.641 6.513 50 30 HKEARO CCCCCCC[C@](O)(c1ccc(OCC)cc1)[C@H](C[NH+]1CCCC1)c1ccccc1 ZINC000101460776 560794886 /nfs/dbraw/zinc/79/48/86/560794886.db2.gz HQVUKFVZXYJPFB-IZLXSDGUSA-N 1 0 423.641 6.513 50 30 HKEARO CCCCCCC[C@@](O)(c1ccc(O)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101470915 560796819 /nfs/dbraw/zinc/79/68/19/560796819.db2.gz PGLSYOPXEAQHLU-IZZNHLLZSA-N 1 0 411.586 5.056 50 30 HKEARO CCCCCCC[C@](O)(c1ccc(O)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101470917 560796791 /nfs/dbraw/zinc/79/67/91/560796791.db2.gz PGLSYOPXEAQHLU-UIOOFZCWSA-N 1 0 411.586 5.056 50 30 HKEARO CCCCCCC[C@@](O)(c1ccc(O)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101470920 560796811 /nfs/dbraw/zinc/79/68/11/560796811.db2.gz PGLSYOPXEAQHLU-CLJLJLNGSA-N 1 0 411.586 5.056 50 30 HKEARO CCCCCCC[C@](O)(c1ccc(O)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101470922 560796800 /nfs/dbraw/zinc/79/68/00/560796800.db2.gz PGLSYOPXEAQHLU-FTJBHMTQSA-N 1 0 411.586 5.056 50 30 HKEARO CCCCCCC[C@@](O)(c1ccc(F)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101471058 560796806 /nfs/dbraw/zinc/79/68/06/560796806.db2.gz DKNPXZLVUAOLGN-IZZNHLLZSA-N 1 0 413.577 5.490 50 30 HKEARO CCCCCCC[C@](O)(c1ccc(F)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101471063 560796830 /nfs/dbraw/zinc/79/68/30/560796830.db2.gz DKNPXZLVUAOLGN-UIOOFZCWSA-N 1 0 413.577 5.490 50 30 HKEARO CCCCCCC[C@@](O)(c1ccc(F)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101471065 560796796 /nfs/dbraw/zinc/79/67/96/560796796.db2.gz DKNPXZLVUAOLGN-CLJLJLNGSA-N 1 0 413.577 5.490 50 30 HKEARO CCCCCCC[C@](O)(c1ccc(F)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101471069 560796823 /nfs/dbraw/zinc/79/68/23/560796823.db2.gz DKNPXZLVUAOLGN-FTJBHMTQSA-N 1 0 413.577 5.490 50 30 HKEARO CCCCCCCCCCCCCCCCCC[NH2+][C@@H]1c2ccccc2N(C)C1=O ZINC000102194532 569034641 /nfs/dbraw/zinc/03/46/41/569034641.db2.gz FZERTAREUVXWKE-AREMUKBSSA-N 1 0 414.678 7.555 50 30 HKEARO CCCCCCCCCCCCCCCC/[N+](C)=C(\SC)c1ccccc1OC ZINC000102312767 519991009 /nfs/dbraw/zinc/99/10/09/519991009.db2.gz XQBNMSYQQLEGFK-RQZHXJHFSA-N 1 0 420.727 7.928 50 30 HKEARO CCCCCCCCCCCCCCCCCCNC(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000102585982 560817065 /nfs/dbraw/zinc/81/70/65/560817065.db2.gz XNNNLAOHGWGNLI-UHFFFAOYSA-N 1 0 417.638 7.771 50 30 HKEARO CCCCCCCCCCCCCCCCCCNC(=[NH2+])c1cccc([N+](=O)[O-])c1 ZINC000102586055 560817056 /nfs/dbraw/zinc/81/70/56/560817056.db2.gz SFBHATPLYLLVDN-UHFFFAOYSA-N 1 0 417.638 7.771 50 30 HKEARO CC[C@@H]1CS/C(=[NH+]\CCc2ccc(OC)cc2)N1Cc1ccc(Cl)cc1Cl ZINC000102887174 569042178 /nfs/dbraw/zinc/04/21/78/569042178.db2.gz FBZCYYWMUUGVCJ-GOTYSUTNSA-N 1 0 423.409 5.928 50 30 HKEARO CC[C@H]1CS/C(=[NH+]\CCc2ccc(OC)cc2)N1Cc1ccc(Cl)cc1Cl ZINC000102887175 569042176 /nfs/dbraw/zinc/04/21/76/569042176.db2.gz FBZCYYWMUUGVCJ-YQMDHOPXSA-N 1 0 423.409 5.928 50 30 HKEARO CCCCCCCCCCCC[NH2+]CC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000102903854 560835033 /nfs/dbraw/zinc/83/50/33/560835033.db2.gz SELYQBCNEJFMON-UHFFFAOYSA-N 1 0 420.947 6.808 50 30 HKEARO CCCCCCCCCCCC[NH2+][C@H](C(=O)Nc1cccc(OC)c1)c1ccccc1 ZINC000102903878 560835020 /nfs/dbraw/zinc/83/50/20/560835020.db2.gz QNPFJTOIRUQVCA-SANMLTNESA-N 1 0 424.629 6.886 50 30 HKEARO CCCCCCCCCCCC[NH2+][C@@H](C(=O)Nc1cccc(OC)c1)c1ccccc1 ZINC000102903882 560835027 /nfs/dbraw/zinc/83/50/27/560835027.db2.gz QNPFJTOIRUQVCA-AREMUKBSSA-N 1 0 424.629 6.886 50 30 HKEARO CCCCCCCCCCCCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21 ZINC000102919503 560835390 /nfs/dbraw/zinc/83/53/90/560835390.db2.gz ZQPUPTQJIAVVAH-UHFFFAOYSA-N 1 0 412.726 9.344 50 30 HKEARO CCCCCCCCCCOCn1c2ccccc2n(Cc2ccc(C)cc2)c1=[NH2+] ZINC000102975297 559153983 /nfs/dbraw/zinc/15/39/83/559153983.db2.gz PEDKHJGDDPMZHC-UHFFFAOYSA-N 1 0 407.602 6.394 50 30 HKEARO CCCCCCCCCC(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccc2c(c1)OCO2 ZINC000102998262 560836237 /nfs/dbraw/zinc/83/62/37/560836237.db2.gz QYFDPEKQHIUONN-FRIKZZABSA-N 1 0 414.590 5.168 50 30 HKEARO CC(=O)Oc1ccc(-c2ccc(/C=[NH+]\[C@@H](C)C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000109744435 558752630 /nfs/dbraw/zinc/75/26/30/558752630.db2.gz AROJJQRJPIARMD-PQOWSJBTSA-N 1 0 401.550 6.303 50 30 HKEARO CC(=O)Oc1ccc(-c2ccc(/C=[NH+]\[C@H](C)C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000109744442 558752675 /nfs/dbraw/zinc/75/26/75/558752675.db2.gz AROJJQRJPIARMD-NMMOHPKRSA-N 1 0 401.550 6.303 50 30 HKEARO C=C[C@@]([NH3+])(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000118221609 569039713 /nfs/dbraw/zinc/03/97/13/569039713.db2.gz LQKGNWSMSBNQMR-FZKQIMNGSA-N 1 0 403.366 5.842 50 30 HKEARO CCCCCCCCCCCCCCCCc1c(C)n(O)c2ccccc2[n+]1=O ZINC000147411064 569363615 /nfs/dbraw/zinc/36/36/15/569363615.db2.gz WNXWJAWSGGXXPQ-UHFFFAOYSA-N 1 0 401.615 7.125 50 30 HKEARO CCCCCCC[C@@H]1[C@H](O)C[C@@H](c2ccc(OC)cc2)[NH2+][C@@H]1c1ccc(OC)cc1 ZINC000169620085 560765110 /nfs/dbraw/zinc/76/51/10/560765110.db2.gz IUVNAZXEDLWMKH-XDZVQPMWSA-N 1 0 411.586 5.817 50 30 HKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H]4CCCC[C@H]4Cc4ccco4)[C@H]3C[C@@H]12 ZINC000217417849 568878332 /nfs/dbraw/zinc/87/83/32/568878332.db2.gz KBWQXZRWBYAKNJ-MVRKVCPDSA-N 1 0 411.586 5.285 50 30 biogenic HKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCc1ccoc1C[n+]1ccccc1 ZINC000229600153 568944627 /nfs/dbraw/zinc/94/46/27/568944627.db2.gz SYUGLBZIXVZTRT-PPKJMBTNSA-N 1 0 422.589 5.500 50 30 HKEARO CCC[C@@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H](C)[C@@]1(O)C#Cc1ccccc1 ZINC000229987973 560729776 /nfs/dbraw/zinc/72/97/76/560729776.db2.gz NRUFSPVVXJCGNK-MDGBKRCXSA-N 1 0 409.573 5.907 50 30 HKEARO C(=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1cccc2ccccc12 ZINC000244574908 569370168 /nfs/dbraw/zinc/37/01/68/569370168.db2.gz CTGXXIUKDMUJTI-UHFFFAOYSA-N 1 0 403.529 5.561 50 30 HKEARO Clc1cccc(Cl)c1C=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000244659869 569370163 /nfs/dbraw/zinc/37/01/63/569370163.db2.gz HKDDOHWQQLCMJP-UHFFFAOYSA-N 1 0 422.359 5.715 50 30 HKEARO Clc1cccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1Cl ZINC000244678800 569370192 /nfs/dbraw/zinc/37/01/92/569370192.db2.gz IKORQPYEYPAXPM-UHFFFAOYSA-N 1 0 422.359 5.715 50 30 HKEARO FC(F)(F)c1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000244742082 569370208 /nfs/dbraw/zinc/37/02/08/569370208.db2.gz OBMMSIXSLVUGHO-UHFFFAOYSA-N 1 0 421.466 5.427 50 30 HKEARO Fc1cccc(Cl)c1C=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000244872959 569370171 /nfs/dbraw/zinc/37/01/71/569370171.db2.gz WHMCFPMZCXITMW-UHFFFAOYSA-N 1 0 405.904 5.201 50 30 HKEARO CCC[N@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@H](c2ccccc2)C1 ZINC000245231322 569370241 /nfs/dbraw/zinc/37/02/41/569370241.db2.gz BKGGQMPUGWXBMN-FKAPRUDGSA-N 1 0 422.592 5.711 50 30 HKEARO CCC[N@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@@H](c2ccccc2)C1 ZINC000245231325 569370264 /nfs/dbraw/zinc/37/02/64/569370264.db2.gz BKGGQMPUGWXBMN-NJHZRGNWSA-N 1 0 422.592 5.711 50 30 HKEARO CCC[N@@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@@H](c2ccccc2)C1 ZINC000245231327 569370221 /nfs/dbraw/zinc/37/02/21/569370221.db2.gz BKGGQMPUGWXBMN-OOWIMERYSA-N 1 0 422.592 5.711 50 30 HKEARO CCC[N@@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@H](c2ccccc2)C1 ZINC000245231329 569370227 /nfs/dbraw/zinc/37/02/27/569370227.db2.gz BKGGQMPUGWXBMN-VVFBEHOQSA-N 1 0 422.592 5.711 50 30 HKEARO CCC[C@@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H](C)[C@]1(O)C#Cc1ccccc1 ZINC000245231997 569370222 /nfs/dbraw/zinc/37/02/22/569370222.db2.gz NRUFSPVVXJCGNK-RKROXNPRSA-N 1 0 409.573 5.907 50 30 HKEARO CCCCCCC[C@@H]1[C@H](O)C[C@H](c2ccc(OC)cc2)[NH2+][C@H]1c1ccc(OC)cc1 ZINC000245295998 569370578 /nfs/dbraw/zinc/37/05/78/569370578.db2.gz IUVNAZXEDLWMKH-POTDNYQPSA-N 1 0 411.586 5.817 50 30 HKEARO CCCCCCC[C@@H]1[C@H](O)C[C@@H](c2ccc(OC)cc2)[NH2+][C@H]1c1ccc(OC)cc1 ZINC000245295999 569370582 /nfs/dbraw/zinc/37/05/82/569370582.db2.gz IUVNAZXEDLWMKH-ZJSPYRCASA-N 1 0 411.586 5.817 50 30 HKEARO CCCOc1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000245318909 569370571 /nfs/dbraw/zinc/37/05/71/569370571.db2.gz XGOGLOWKTNVKDQ-UHFFFAOYSA-N 1 0 411.549 5.197 50 30 HKEARO CCCCCCC[C@]1(O)[C@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H]1CCC ZINC000252427822 569371929 /nfs/dbraw/zinc/37/19/29/569371929.db2.gz HOYNZWRMBYCLFF-FJUXYKJISA-N 1 0 407.642 7.216 50 30 HKEARO CCCCCCC[C@]1(O)[C@H](C)[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1CCC ZINC000252427823 569371931 /nfs/dbraw/zinc/37/19/31/569371931.db2.gz HOYNZWRMBYCLFF-LSNQXMIESA-N 1 0 407.642 7.216 50 30 HKEARO CCCCCCC[C@]1(O)[C@H](C)[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1CCC ZINC000252427824 569371961 /nfs/dbraw/zinc/37/19/61/569371961.db2.gz HOYNZWRMBYCLFF-ODPBFBRLSA-N 1 0 407.642 7.216 50 30 HKEARO CCCCCCCCCCCCCCCC(=O)OC[C@H]1CCC[N@@+]2(C)CCCC[C@@H]12 ZINC000252441053 569285590 /nfs/dbraw/zinc/28/55/90/569285590.db2.gz CLAGILMPDRRMOU-FULLSBAXSA-N 1 0 422.718 7.420 50 30 HKEARO CCCCCCCCCCCCCCCC(=O)OC[C@H]1CCC[N@+]2(C)CCCC[C@@H]12 ZINC000252441054 569285632 /nfs/dbraw/zinc/28/56/32/569285632.db2.gz CLAGILMPDRRMOU-PBWSGDRGSA-N 1 0 422.718 7.420 50 30 HKEARO CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12 ZINC000252460188 569286603 /nfs/dbraw/zinc/28/66/03/569286603.db2.gz CLAGILMPDRRMOU-REUBFRLUSA-N 1 0 422.718 7.420 50 30 biogenic HKEARO CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@H]12 ZINC000252460189 569286591 /nfs/dbraw/zinc/28/65/91/569286591.db2.gz CLAGILMPDRRMOU-ZRRKCSAHSA-N 1 0 422.718 7.420 50 30 biogenic HKEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(C)cc1)c1ccnc2ccccc21 ZINC000252611362 569300420 /nfs/dbraw/zinc/30/04/20/569300420.db2.gz IJEDEOROYPBLGO-WFAUAPPHSA-N 1 0 412.533 5.338 50 30 HKEARO Cc1cccc(N2CCCC2=Nc2c3c(nc4ccccc42)N(c2ccccc2)CC3)c1 ZINC000252611744 569300433 /nfs/dbraw/zinc/30/04/33/569300433.db2.gz IMTDYZQHCQIGGN-UHFFFAOYSA-N 1 0 418.544 6.568 50 30 HKEARO CC(C)(C)C1=CC(C2=C(C(C)(C)C)C(=[NH+]N)C(C(C)(C)C)=C2)=C(C(C)(C)C)C1=NN ZINC000252616584 569301357 /nfs/dbraw/zinc/30/13/57/569301357.db2.gz KBIUEKCHXVYDAR-UHFFFAOYSA-N 1 0 410.650 6.273 50 30 HKEARO CC(=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(Cl)cc1 ZINC000252620804 569307563 /nfs/dbraw/zinc/30/75/63/569307563.db2.gz MMJFUDYLDXSUCS-UHFFFAOYSA-N 1 0 401.941 5.452 50 30 HKEARO Clc1ccc(-c2ccc(C=Nc3ccc(N4CC[NH2+]CC4)cc3)o2)c(Cl)c1 ZINC000252634632 569316758 /nfs/dbraw/zinc/31/67/58/569316758.db2.gz WPMABUUDHJJDCQ-UHFFFAOYSA-N 1 0 400.309 5.414 50 30 HKEARO Oc1ccc(N=C/C=C/c2ccc(Br)cc2)cc1-c1nc2ccccc2o1 ZINC000252635763 569317296 /nfs/dbraw/zinc/31/72/96/569317296.db2.gz XAUSYZSCEAXHLO-SKDFXZMKSA-N 1 0 419.278 6.379 50 30 HKEARO CN(C)C(Cc1ccccc1)=[NH+]c1c2c(nc3ccccc31)N(c1ccccc1)CC2 ZINC000252641488 569318637 /nfs/dbraw/zinc/31/86/37/569318637.db2.gz ZDEBYNHFICYXKE-UHFFFAOYSA-N 1 0 406.533 5.763 50 30 HKEARO Oc1ccc(N=C/C=C\c2ccc3c(c2)OCO3)cc1-c1nc2ccccc2s1 ZINC000252641785 569318796 /nfs/dbraw/zinc/31/87/96/569318796.db2.gz ZFIICEYWTYWDGL-IXDWOPQXSA-N 1 0 400.459 5.813 50 30 HKEARO Oc1ccc(N=C/C=C/c2ccc3c(c2)OCO3)cc1-c1nc2ccccc2s1 ZINC000252641786 569318768 /nfs/dbraw/zinc/31/87/68/569318768.db2.gz ZFIICEYWTYWDGL-QNYCDBRESA-N 1 0 400.459 5.813 50 30 HKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H]4CCCC[C@H]4Cc4ccco4)[C@H]3C[C@H]12 ZINC000252694400 569320158 /nfs/dbraw/zinc/32/01/58/569320158.db2.gz KBWQXZRWBYAKNJ-DRTRLRBISA-N 1 0 411.586 5.285 50 30 biogenic HKEARO CC(C)[N@H+](CC#C[C@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000252694526 569320183 /nfs/dbraw/zinc/32/01/83/569320183.db2.gz LTKDFKKKYXDIAU-DKRHUIDYSA-N 1 0 417.593 5.998 50 30 biogenic HKEARO CC(C)[N@H+](CC#C[C@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000252694527 569320165 /nfs/dbraw/zinc/32/01/65/569320165.db2.gz LTKDFKKKYXDIAU-OROMBRFGSA-N 1 0 417.593 5.998 50 30 biogenic HKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCc1ccoc1C[n+]1ccccc1 ZINC000253487907 518663466 /nfs/dbraw/zinc/66/34/66/518663466.db2.gz SYUGLBZIXVZTRT-YLXXEMJTSA-N 1 0 422.589 5.500 50 30 HKEARO O=C(C[n+]1ccc(-c2cccs2)nc1)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000328579823 569384175 /nfs/dbraw/zinc/38/41/75/569384175.db2.gz ABKPEWPIRDIEJY-DYTRJAOYSA-O 1 0 422.917 5.244 50 30 HKEARO O=C(C[n+]1ccc(-c2cccs2)nc1)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000328579824 569384260 /nfs/dbraw/zinc/38/42/60/569384260.db2.gz ABKPEWPIRDIEJY-UZYVYHOESA-O 1 0 422.917 5.244 50 30 HKEARO CC1=CC[N@H+](CCNC(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)CC1 ZINC000328591397 569415029 /nfs/dbraw/zinc/41/50/29/569415029.db2.gz CAIZXWBQGQBEDB-UHFFFAOYSA-N 1 0 408.329 5.190 50 30 HKEARO C[NH+](C)[C@@H](CNc1oc(-c2ccccc2F)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000334161963 558980436 /nfs/dbraw/zinc/98/04/36/558980436.db2.gz ICBUZQYVAZGCDB-NRFANRHFSA-N 1 0 406.505 5.365 50 30 HKEARO C[NH+](C)[C@H](CNc1oc(-c2ccccc2F)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000334161964 558980418 /nfs/dbraw/zinc/98/04/18/558980418.db2.gz ICBUZQYVAZGCDB-OAQYLSRUSA-N 1 0 406.505 5.365 50 30 HKEARO C/C=C1/C[N@@+]2(Cc3ccc(C#N)cc3)CC[C@]34c5ccccc5NC3=C(C=O)[C@H]1C[C@@H]42 ZINC000524729444 559178182 /nfs/dbraw/zinc/17/81/82/559178182.db2.gz UJSVESXDXMVSOV-DRCGQRHQSA-O 1 0 408.525 5.093 50 30 biogenic HKEARO C/C=C1/C[N@+]2(Cc3ccc(C#N)cc3)CC[C@]34c5ccccc5NC3=C(C=O)[C@H]1C[C@@H]42 ZINC000524729445 559178225 /nfs/dbraw/zinc/17/82/25/559178225.db2.gz UJSVESXDXMVSOV-IFEAEETHSA-O 1 0 408.525 5.093 50 30 biogenic HKEARO CC1(C)C=C(C[NH+]2CCCCC2)c2cccc3c2N1C(=O)/C3=N/c1ccc(Cl)cc1 ZINC000575473076 569029878 /nfs/dbraw/zinc/02/98/78/569029878.db2.gz FGXANVZJGPOTQA-HPNDGRJYSA-N 1 0 419.956 5.469 50 30 HKEARO