smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C[C@@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2[C@H](OC(=O)c1ccccc1)c1ccnc2ccccc21 ZINC000003998737 291144095 /nfs/dbraw/zinc/14/40/95/291144095.db2.gz XOEFQGQIXMPRIN-ONCYQHJISA-N 1 0 398.506 5.029 40 30 biogenic,in-vitro GKEBRO C[C@]12C[C@H](CC(C)(C)C1)N(/C=N/c1sc3c(c1C#N)CC(C)(C)[NH2+]C3(C)C)C2 ZINC000002207499 209350156 /nfs/dbraw/zinc/35/01/56/209350156.db2.gz KOPQVOOZGXDPKL-HTTAKTITSA-N 1 0 398.620 5.340 40 30 GKEBRO O=C1/C(=C/c2ccccc2)CCC/C1=C/c1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000001650741 209335935 /nfs/dbraw/zinc/33/59/35/209335935.db2.gz KQXDRRPPRVKAFE-VLKJOQIWSA-N 1 0 387.523 5.598 40 30 GKEBRO CCCCCCCCCCCc1n(C)c2ccccc2[n+]1Cc1ccccc1 ZINC000001683098 212254375 /nfs/dbraw/zinc/25/43/75/212254375.db2.gz MRTREVUAWQZTEV-UHFFFAOYSA-N 1 0 377.596 6.587 40 30 GKEBRO C[N@H+](CC#C[C@@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000002100938 209167808 /nfs/dbraw/zinc/16/78/08/209167808.db2.gz VSJACZVSLVSJHV-GVUKDKGQSA-N 1 0 389.539 5.219 40 30 GKEBRO C[C@@H]1[C@H](c2ccccc2)[N@@H+](C)[C@@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1 ZINC000013151753 209164899 /nfs/dbraw/zinc/16/48/99/209164899.db2.gz HMVLFUWQWMPWKQ-ACVXAWIMSA-N 1 0 395.546 5.469 40 30 GKEBRO CCCCCCCCCCCCCCCCCC[N+](C)(C)CCOCCO ZINC000100925701 211394780 /nfs/dbraw/zinc/39/47/80/211394780.db2.gz BRZSGUWAOVBAGS-UHFFFAOYSA-N 1 0 386.685 6.333 40 30 GKEBRO CCCCCCCCCCCCCCCC(=O)OCCOCC[N+](C)(C)C ZINC000100925749 208383914 /nfs/dbraw/zinc/38/39/14/208383914.db2.gz UUVYZFJFBITZCI-UHFFFAOYSA-N 1 0 386.641 5.734 40 30 GKEBRO C#CC[N+](CC)(CC)CCNC(=O)CCCCCCCCCCCCCCC ZINC000104110129 518339665 /nfs/dbraw/zinc/33/96/65/518339665.db2.gz QWRWUJOBTRYYNJ-UHFFFAOYSA-O 1 0 393.680 6.074 40 30 GKEBRO C=CCOc1c(Br)cc(C[NH2+]CCCCCCCC)cc1OC ZINC000102560624 519002006 /nfs/dbraw/zinc/00/20/06/519002006.db2.gz LHWHDZNDUKDKDB-UHFFFAOYSA-N 1 0 384.358 5.473 40 30 GKEBRO CCCCCCCC/C=C/CCCCCCCC1=[NH+]C(C)(C)CN1C(C)C ZINC000104326514 519969439 /nfs/dbraw/zinc/96/94/39/519969439.db2.gz QKZQHDILYLURDR-BUHFOSPRSA-N 1 0 376.673 7.925 40 30 GKEBRO CCCCCCCC/C=C\CCCCCCCC1=NCC[N+]1(CCO)CCO ZINC000104347334 519971086 /nfs/dbraw/zinc/97/10/86/519971086.db2.gz KZKBTHQFURSSHW-KTKRTIGZSA-N 1 0 395.652 5.237 40 30 GKEBRO CCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1 ZINC000072104725 519989839 /nfs/dbraw/zinc/98/98/39/519989839.db2.gz MEFIIQUYOMRZQK-UHFFFAOYSA-N 1 0 381.669 6.167 40 30 GKEBRO CCCCCCCCCCCCCCCC[C@@]1(C)OCO/C1=C\C[N+](C)(C)C ZINC000100470947 520003846 /nfs/dbraw/zinc/00/38/46/520003846.db2.gz RQDSIGHZPNJXSR-TWBFQXCBSA-N 1 0 396.680 7.211 40 30 GKEBRO CCCCCCCCCC[C@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000104063950 520026123 /nfs/dbraw/zinc/02/61/23/520026123.db2.gz VKMKPAZMLMPJSL-QFIPXVFZSA-N 1 0 381.004 5.354 40 30 GKEBRO CCCCCCCCCC[N+](C)(C)CCOCCOC(=O)Nc1ccccc1 ZINC000059042383 520026233 /nfs/dbraw/zinc/02/62/33/520026233.db2.gz XUDFPXSKDSWRBS-UHFFFAOYSA-O 1 0 393.592 5.469 40 30 GKEBRO CCCCCCCCCc1ccc(OC[C@@H](O)C[NH2+]Cc2ccccc2)cc1 ZINC000100238907 520030956 /nfs/dbraw/zinc/03/09/56/520030956.db2.gz XHMIOILEHDOMQX-DEOSSOPVSA-N 1 0 383.576 5.509 40 30 GKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1ccc(F)cc1 ZINC000100312956 520033952 /nfs/dbraw/zinc/03/39/52/520033952.db2.gz XTVQGHIDJNFYOU-DEOSSOPVSA-N 1 0 379.604 6.882 40 30 GKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2)c(OC)c1 ZINC000102561894 520035563 /nfs/dbraw/zinc/03/55/63/520035563.db2.gz PDPBTBIPSOMPCH-UHFFFAOYSA-N 1 0 389.967 6.378 40 30 GKEBRO CCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000102568158 520055455 /nfs/dbraw/zinc/05/54/55/520055455.db2.gz HDUDBCUGNYQEDP-UHFFFAOYSA-N 1 0 393.930 6.127 40 30 GKEBRO CCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2)c(OCC)c1 ZINC000102568192 520056261 /nfs/dbraw/zinc/05/62/61/520056261.db2.gz WCOYGIWCWJYFQK-UHFFFAOYSA-N 1 0 389.967 6.378 40 30 GKEBRO CCCCCCC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1 ZINC000102568150 520057294 /nfs/dbraw/zinc/05/72/94/520057294.db2.gz XJDUCLDCUQYGMY-UHFFFAOYSA-N 1 0 380.359 6.632 40 30 GKEBRO CCCCCCC[NH2+]Cc1ccccc1OCc1ccc(Cl)cc1Cl ZINC000102568361 520057872 /nfs/dbraw/zinc/05/78/72/520057872.db2.gz VNAPIJIGOCYOSS-UHFFFAOYSA-N 1 0 380.359 6.632 40 30 GKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000102568351 520057947 /nfs/dbraw/zinc/05/79/47/520057947.db2.gz XJFMOIQCPQIOAL-UHFFFAOYSA-N 1 0 375.940 5.988 40 30 GKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2cccc(Cl)c2)c(OC)c1 ZINC000102565146 520058430 /nfs/dbraw/zinc/05/84/30/520058430.db2.gz HEFCVAIRKLINDH-UHFFFAOYSA-N 1 0 375.940 5.988 40 30 GKEBRO CCOc1ccc(C=NNc2c3ccccc3[nH+]c3ccccc32)cc1OCC ZINC000013284011 520854019 /nfs/dbraw/zinc/85/40/19/520854019.db2.gz HJPFKPOITDKMLE-PCLIKHOPSA-N 1 0 385.467 5.631 40 30 GKEBRO Cc1n(C(F)F)c2ccccc2[n+]1CC(=O)c1ccc(Oc2ccccc2)cc1 ZINC000006391831 526477109 /nfs/dbraw/zinc/47/71/09/526477109.db2.gz NLXVKRPHVMUBRC-UHFFFAOYSA-N 1 0 393.413 5.308 40 30 GKEBRO O=[N+]([O-])c1ccc(Cl)cc1C=NNc1c2ccccc2[nH+]c2ccccc21 ZINC000013284006 527356129 /nfs/dbraw/zinc/35/61/29/527356129.db2.gz SRSKCFIPUCWZFU-WSDLNYQXSA-N 1 0 376.803 5.396 40 30 GKEBRO C(#C[C@@](Cc1ccccc1)(c1ccccc1)C1CCCCC1)C[NH+]1CCCCC1 ZINC000096194496 527464821 /nfs/dbraw/zinc/46/48/21/527464821.db2.gz XQEFZYKXDMKSHF-MUUNZHRXSA-N 1 0 385.595 6.237 40 30 GKEBRO CCCCCCCCCCCCCCOC(=O)C[N+](C)(C)Cc1ccccc1 ZINC000100923968 528123746 /nfs/dbraw/zinc/12/37/46/528123746.db2.gz FMWOTXOPCSROSI-UHFFFAOYSA-N 1 0 390.632 6.507 40 30 GKEBRO C=CCc1cc(C[N@@H+]2CCC[C@@H]2c2cc3cccnc3[nH]2)cc(OC)c1OCC ZINC000012222178 570236392 /nfs/dbraw/zinc/23/63/92/570236392.db2.gz ICZHPSUUJZTUBH-OAQYLSRUSA-N 1 0 391.515 5.036 40 30 GKEBRO CCCCCCCCCCCCCCOc1ccc(C2=[NH+]C[C@@H](C)N2)c(O)c1 ZINC000100934001 570279579 /nfs/dbraw/zinc/27/95/79/570279579.db2.gz AYZLAIJRVSRSBJ-HXUWFJFHSA-N 1 0 388.596 6.210 40 30 GKEBRO CCCCCCCCCCCCCCCCCC[N+]1(CC)[C@H](C)CC[C@@H]1C ZINC000104177312 570298656 /nfs/dbraw/zinc/29/86/56/570298656.db2.gz BLDXZRMRJWMIGB-ZVBBVAIHSA-N 1 0 380.725 8.655 40 30 GKEBRO CCCCCCCC/C=C/CCCCCCCC1=[NH+]C(C)(C)CN1C[C@@H](C)O ZINC000104326597 570301536 /nfs/dbraw/zinc/30/15/36/570301536.db2.gz PDSMFQXAJKQIOL-MDRMPYQZSA-N 1 0 392.672 6.897 40 30 GKEBRO CCCCCCCCCCCCCCCCCC[n+]1ccc2ccccc2c1 ZINC000104369607 570302154 /nfs/dbraw/zinc/30/21/54/570302154.db2.gz IRSUOJNWKKUGRS-UHFFFAOYSA-N 1 0 382.656 8.389 40 30 GKEBRO C=CCOc1cccc(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)c1 ZINC000408574065 570327271 /nfs/dbraw/zinc/32/72/71/570327271.db2.gz IEKJZONHLTUEDC-UHFFFAOYSA-N 1 0 398.506 5.062 40 30 GKEBRO N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCC[NH+]1CCCCCC1 ZINC000005555825 570632069 /nfs/dbraw/zinc/63/20/69/570632069.db2.gz XCZOPLWHENMQGP-UHFFFAOYSA-N 1 0 395.450 5.200 40 30 GKEBRO Cc1cc(N/C=[NH+]/c2ccc(Br)c(C)c2)ccc1Br ZINC000005394228 570732500 /nfs/dbraw/zinc/73/25/00/570732500.db2.gz VTCHRRQXAOWJBQ-UHFFFAOYSA-N 1 0 382.099 5.600 40 30 GKEBRO C[C@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1 ZINC000004133145 571041747 /nfs/dbraw/zinc/04/17/47/571041747.db2.gz JVERHSPATOGMGT-CYTDPQRLSA-N 1 0 381.519 5.127 40 30 GKEBRO C[C@@H]1[C@H]2CC[C@H](C)C[N@@H+]2[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 ZINC000122614333 231025473 /nfs/dbraw/zinc/02/54/73/231025473.db2.gz XRXKXXULHUCVCA-OGMJMOSOSA-N 1 0 395.631 5.863 40 30 GKEBRO CCCCCCCC[NH2+][C@H](c1ccc(Cl)cc1)[C@H](O)c1ccc(Cl)cc1 ZINC000001668718 209335689 /nfs/dbraw/zinc/33/56/89/209335689.db2.gz PROPYXUGBLJQGO-FGZHOGPDSA-N 1 0 394.386 6.718 40 30 GKEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)[C@H]3C[C@@H]12 ZINC000085868031 209234748 /nfs/dbraw/zinc/23/47/48/209234748.db2.gz VXTVLBRGOQKEPU-SMIYNLNTSA-N 1 0 385.592 5.201 40 30 GKEBRO C=C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH+](CC)CC ZINC000006384814 212080579 /nfs/dbraw/zinc/08/05/79/212080579.db2.gz IZLFEOKZLMRPGH-SANMLTNESA-N 1 0 385.551 5.892 40 30 GKEBRO C[C@H]1[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1 ZINC000004133153 212077786 /nfs/dbraw/zinc/07/77/86/212077786.db2.gz JVERHSPATOGMGT-KCXKOMAXSA-N 1 0 381.519 5.127 40 30 GKEBRO Cc1ccc(/[NH+]=C(\c2ccccc2)N(Cc2ccccc2)c2ccccc2)cc1 ZINC000004530012 212064382 /nfs/dbraw/zinc/06/43/82/212064382.db2.gz ZHGGCXUNKBORLK-BYYHNAKLSA-N 1 0 376.503 6.780 40 30 GKEBRO O=C1/C(=C\c2ccccc2)CCC/C1=C/c1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000008665903 204283039 /nfs/dbraw/zinc/28/30/39/204283039.db2.gz KQXDRRPPRVKAFE-IDUDEYGOSA-N 1 0 387.523 5.598 40 30 GKEBRO CC[C@]1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CC[N+]3(C)CCCCC3)CC[C@@H]21 ZINC000004029021 206227852 /nfs/dbraw/zinc/22/78/52/206227852.db2.gz RMPGUSXNDYXSIL-VHXCZSFDSA-N 1 0 382.568 5.108 40 30 GKEBRO CSc1ccc(/C=C2/C[N+](C)(C)C/C(=C/c3ccc(SC)cc3)C2=O)cc1 ZINC000016957350 207080046 /nfs/dbraw/zinc/08/00/46/207080046.db2.gz JUWJTPALTAZIPS-AXPXABNXSA-N 1 0 396.601 5.257 40 30 GKEBRO CCCCCCCC/C=C\CCCCCCCC1=[NH+]C(C)(C)CN1CCO ZINC000104326566 519970825 /nfs/dbraw/zinc/97/08/25/519970825.db2.gz SSKYOXIHQFQZRW-QXMHVHEDSA-N 1 0 378.645 6.509 40 30 GKEBRO CCCCCCCCCC1=[NH+]CCN1CCNC(=O)Nc1cccc(Cl)c1 ZINC000102998830 519980244 /nfs/dbraw/zinc/98/02/44/519980244.db2.gz ZFWVJOLQLQYDSX-UHFFFAOYSA-N 1 0 392.975 5.316 40 30 GKEBRO CCCCCCCCCCCC[NH2+][C@@H](C(=O)c1ccccc1)c1ccccc1 ZINC000100693341 520009298 /nfs/dbraw/zinc/00/92/98/520009298.db2.gz TYYYUJPIJMFBJG-RUZDIDTESA-N 1 0 379.588 7.121 40 30 GKEBRO CCCCCCCCCCCC[N+](C)(C)CCOC(=O)Nc1ccccc1 ZINC000059042385 520012922 /nfs/dbraw/zinc/01/29/22/520012922.db2.gz JHESANLZHQKMDV-UHFFFAOYSA-O 1 0 377.593 6.232 40 30 GKEBRO CCCCCCCC[NH2+][C@H](C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000095536658 520036723 /nfs/dbraw/zinc/03/67/23/520036723.db2.gz TUZKPWGHNMHLGC-NRFANRHFSA-N 1 0 392.370 6.868 40 30 GKEBRO CCCCCCCC[NH2+]Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000102561961 520036849 /nfs/dbraw/zinc/03/68/49/520036849.db2.gz BHRYDQVWANAHIN-UHFFFAOYSA-N 1 0 394.386 7.023 40 30 GKEBRO CCCCCCCCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000100724135 520039494 /nfs/dbraw/zinc/03/94/94/520039494.db2.gz KTMOLWBNBDAXBS-LGVFNWMJSA-N 1 0 396.636 5.198 40 30 GKEBRO CCCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1 ZINC000102568257 520055302 /nfs/dbraw/zinc/05/53/02/520055302.db2.gz BIAWKFXAIFDHLF-UHFFFAOYSA-N 1 0 390.365 6.088 40 30 GKEBRO CCCCCCC[NH2+]Cc1cccc(OC)c1OCc1ccc(Cl)cc1 ZINC000102568325 520057542 /nfs/dbraw/zinc/05/75/42/520057542.db2.gz MPNNSLBVDHIKNU-UHFFFAOYSA-N 1 0 375.940 5.988 40 30 GKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2ccccc2Cl)c(OCC)c1 ZINC000102568270 520057759 /nfs/dbraw/zinc/05/77/59/520057759.db2.gz DDNBZEUUYXXBBI-UHFFFAOYSA-N 1 0 389.967 6.378 40 30 GKEBRO C[N@H+](CCC(=O)/C(=C\c1ccccc1)c1ccc(Cl)cc1)Cc1ccccc1 ZINC000017147375 522675537 /nfs/dbraw/zinc/67/55/37/522675537.db2.gz LONJEUANXZHGKA-MOHJPFBDSA-N 1 0 389.926 5.972 40 30 GKEBRO CC(C)(C)[N@H+](CC#CC(O)(c1ccccc1)c1ccccc1)Cc1ccccc1 ZINC000096194470 526277785 /nfs/dbraw/zinc/27/77/85/526277785.db2.gz GHEHDJXFFDPHII-UHFFFAOYSA-N 1 0 383.535 5.227 40 30 GKEBRO O=C(/C=C/C1=C([NH+]2CCCC2)Cc2ccccc21)c1ccc(Br)cc1 ZINC000055112191 527592756 /nfs/dbraw/zinc/59/27/56/527592756.db2.gz SGJCWZQCTZPTIL-VAWYXSNFSA-N 1 0 394.312 5.251 40 30 GKEBRO C=C(C)C[N+](C)(C)CCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1 ZINC000001867124 570252456 /nfs/dbraw/zinc/25/24/56/570252456.db2.gz TUWSZEHNRZPFFE-UHFFFAOYSA-N 1 0 376.605 5.448 40 30 GKEBRO CN(C)C(SCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)=[N+](C)C ZINC000001732655 570267609 /nfs/dbraw/zinc/26/76/09/570267609.db2.gz CZWVBXHQZZXJAV-UHFFFAOYSA-N 1 0 395.590 5.377 40 30 GKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)CCOS(C)(=O)=O ZINC000104190410 570298823 /nfs/dbraw/zinc/29/88/23/570298823.db2.gz PVCYGFSYKGCMGO-UHFFFAOYSA-N 1 0 392.670 5.520 40 30 GKEBRO CCCCCCCCCCCCCCCC[N+](C)(CCO)Cc1c[nH]cn1 ZINC000104190405 570298870 /nfs/dbraw/zinc/29/88/70/570298870.db2.gz SJZHSQYMIOJPQT-UHFFFAOYSA-N 1 0 380.641 5.830 40 30 GKEBRO COC1=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C(=O)C([N+](=O)[O-])=C1 ZINC000104211010 570299529 /nfs/dbraw/zinc/29/95/29/570299529.db2.gz GSGJOOYVUBHNGR-HLCVAHGCSA-N 1 0 376.372 5.475 40 30 GKEBRO CCCCCCCCCCCCCCCCCC[n+]1ccc([C@@H](C)CC)cc1 ZINC000104328937 570301597 /nfs/dbraw/zinc/30/15/97/570301597.db2.gz IIDXBRLNGUITGP-SANMLTNESA-N 1 0 388.704 8.749 40 30 GKEBRO CCCCCCCCCCCCCCCCCC[NH2+]Cc1ccc(Cl)cc1 ZINC000104361508 570301956 /nfs/dbraw/zinc/30/19/56/570301956.db2.gz BVQVJCLIXOZRMY-UHFFFAOYSA-N 1 0 394.087 8.691 40 30 GKEBRO C[NH+]1[C@H](c2ccccc2)CC(=NOC(=O)c2ccccc2)C[C@H]1c1ccccc1 ZINC000004963746 570420216 /nfs/dbraw/zinc/42/02/16/570420216.db2.gz XMEJIFOWMQOPDN-ZEQRLZLVSA-N 1 0 384.479 5.408 40 30 GKEBRO C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](CC#CCC(O)(c1ccccc1)c1ccccc1)C2 ZINC000004837357 570633772 /nfs/dbraw/zinc/63/37/72/570633772.db2.gz PBANIAXWFLATDN-AOYPEHQESA-N 1 0 387.567 5.217 40 30 GKEBRO C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)C2 ZINC000004844079 570634019 /nfs/dbraw/zinc/63/40/19/570634019.db2.gz HTAKNOHRSLCONI-LGPLSSKUSA-N 1 0 379.588 5.359 40 30 GKEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)[C@H]3C[C@@H]12 ZINC000005727751 570664739 /nfs/dbraw/zinc/66/47/39/570664739.db2.gz VXTVLBRGOQKEPU-VQLNUFJUSA-N 1 0 385.592 5.201 40 30 GKEBRO C=CCOc1c(Br)cc(C[NH2+]C(C)(C)CC(C)(C)C)cc1OC ZINC000006857340 571045718 /nfs/dbraw/zinc/04/57/18/571045718.db2.gz ZXIIXCYKKQWAPR-UHFFFAOYSA-N 1 0 384.358 5.327 40 30 GKEBRO CC(C)/N=C(\C[PH+](N(C(C)C)C(C)C)N(C(C)C)C(C)C)c1ccccc1 ZINC000104840361 571049076 /nfs/dbraw/zinc/04/90/76/571049076.db2.gz SRFRKWGDVQZNQS-WCWDXBQESA-N 1 0 391.584 6.434 40 30 GKEBRO CN(C)c1ccc(/C=[NH+]\[C@@H]2CCCc3c4cc(Br)ccc4[nH]c32)cc1 ZINC000002075198 209345040 /nfs/dbraw/zinc/34/50/40/209345040.db2.gz UMMJACWZDFKUBM-XBPUZACXSA-N 1 0 396.332 5.493 40 30 GKEBRO Cc1ccc(N/C(=[NH+]/c2ccc(C)cc2)c2ccc(Br)cc2)cc1 ZINC000005588195 212067317 /nfs/dbraw/zinc/06/73/17/212067317.db2.gz YWKOIKUXOFJTPB-UHFFFAOYSA-N 1 0 379.301 6.256 40 30 GKEBRO CCCCCCCC[N+](C)(C)Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000003132180 203986606 /nfs/dbraw/zinc/98/66/06/203986606.db2.gz UZDXGGXRFUNSAB-UHFFFAOYSA-N 1 0 377.596 6.627 40 30 GKEBRO CC(C)[C@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1 ZINC000004866071 206229179 /nfs/dbraw/zinc/22/91/79/206229179.db2.gz YXGCKQSCISYXIL-LAJGZZDBSA-N 1 0 395.546 5.517 40 30 GKEBRO CCCCCCCC[NH2+][C@@H](c1ccc(Cl)cc1)[C@@H](O)c1ccc(Cl)cc1 ZINC000001668719 206388114 /nfs/dbraw/zinc/38/81/14/206388114.db2.gz PROPYXUGBLJQGO-VXKWHMMOSA-N 1 0 394.386 6.718 40 30 GKEBRO CC(=C\c1ccccc1)/C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000030750401 207374389 /nfs/dbraw/zinc/37/43/89/207374389.db2.gz CUYZFUYCEZRIGY-YYOSOVAVSA-N 1 0 393.534 5.463 40 30 GKEBRO CC[C@]1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CC[N+]3(C)CCCCC3)CC[C@@H]21 ZINC000004029020 208769027 /nfs/dbraw/zinc/76/90/27/208769027.db2.gz RMPGUSXNDYXSIL-QVQNZMNRSA-N 1 0 382.568 5.108 40 30 GKEBRO CC(C)(C)c1ccc(C(=O)C[n+]2ccc(Cc3ccc(Cl)cc3)cc2)cc1 ZINC000002684345 519012569 /nfs/dbraw/zinc/01/25/69/519012569.db2.gz CNKDCPFUVYDXGP-UHFFFAOYSA-N 1 0 378.923 5.399 40 30 GKEBRO CCCCCCCC/C=C/CCCCCCCC1=NCC[N+]1(CCO)CCO ZINC000059255616 519968846 /nfs/dbraw/zinc/96/88/46/519968846.db2.gz KZKBTHQFURSSHW-MDZDMXLPSA-N 1 0 395.652 5.237 40 30 GKEBRO CCCCCCCCCC(CCCCCCCCC)[NH2+]CCCCCCCC ZINC000097950569 519980093 /nfs/dbraw/zinc/98/00/93/519980093.db2.gz SNCWPSUCMUEUDY-UHFFFAOYSA-N 1 0 395.760 9.587 40 30 GKEBRO CCCCCCCCCCCCCCCCCC1=[NH+]C(C)(C)CN1CCO ZINC000104326558 519993252 /nfs/dbraw/zinc/99/32/52/519993252.db2.gz HRLDXKYLDOLMBF-UHFFFAOYSA-N 1 0 380.661 6.733 40 30 GKEBRO CCCCCCCCCCCCCCCCCC1=[NH+]C(C)(C)CN1C[C@@H](C)O ZINC000104326582 519993527 /nfs/dbraw/zinc/99/35/27/519993527.db2.gz BTAJSNVXTOHSCD-HSZRJFAPSA-N 1 0 394.688 7.121 40 30 GKEBRO CCCCCCCCCCCCCCCCCCCC[N+](CC)(CC)CC ZINC000072399782 519995550 /nfs/dbraw/zinc/99/55/50/519995550.db2.gz RRAXOICGZBIICE-UHFFFAOYSA-N 1 0 382.741 8.905 40 30 in-vitro GKEBRO CCCCCCCCCCCC[NH+](CCO)CCCCCCCCCCCC ZINC000100076949 520007126 /nfs/dbraw/zinc/00/71/26/520007126.db2.gz YQFRJTDYLIBDED-UHFFFAOYSA-N 1 0 397.732 8.123 40 30 GKEBRO CCCCCCCCCCCC[NH2+][C@H](c1ccccc1)[C@@H](O)c1ccccc1 ZINC000104347865 520009360 /nfs/dbraw/zinc/00/93/60/520009360.db2.gz OXGAUKCISNQVTM-FTJBHMTQSA-N 1 0 381.604 6.972 40 30 GKEBRO CCCCCCCCCc1ccc(OC[C@H](O)C[NH2+]Cc2ccccc2)cc1 ZINC000100238905 520031619 /nfs/dbraw/zinc/03/16/19/520031619.db2.gz XHMIOILEHDOMQX-XMMPIXPASA-N 1 0 383.576 5.509 40 30 GKEBRO CCCCCCCC[NH2+]Cc1c(OCc2ccccc2F)ccc2ccccc21 ZINC000102561823 520034581 /nfs/dbraw/zinc/03/45/81/520034581.db2.gz FXVMDOLDNVKVIC-UHFFFAOYSA-N 1 0 393.546 7.008 40 30 GKEBRO CCCCCCCC[NH2+]Cc1c(OCc2ccc(F)cc2)ccc2ccccc21 ZINC000102561818 520034677 /nfs/dbraw/zinc/03/46/77/520034677.db2.gz AFUHSXVEPDZJMP-UHFFFAOYSA-N 1 0 393.546 7.008 40 30 GKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(F)cc1 ZINC000102561857 520034720 /nfs/dbraw/zinc/03/47/20/520034720.db2.gz ZTEWCLKFHNALHW-UHFFFAOYSA-N 1 0 377.931 6.508 40 30 GKEBRO CCCCCCCC[NH2+]Cc1c(OCc2ccccc2)ccc2ccccc21 ZINC000102562056 520035918 /nfs/dbraw/zinc/03/59/18/520035918.db2.gz VJNKXVAALCQPIW-UHFFFAOYSA-N 1 0 375.556 6.869 40 30 GKEBRO CCCCCCCC[NH2+]Cc1cccc(OC)c1OCc1ccc(Cl)cc1 ZINC000102562067 520037977 /nfs/dbraw/zinc/03/79/77/520037977.db2.gz ISPXYMRXQZXSIL-UHFFFAOYSA-N 1 0 389.967 6.378 40 30 GKEBRO CCCCCCCN(CCCCCCC)C(=[NH2+])c1ccc(OC)c2ccccc12 ZINC000095741722 520052049 /nfs/dbraw/zinc/05/20/49/520052049.db2.gz WHBCJCZYRNOBLR-UHFFFAOYSA-N 1 0 396.619 7.417 40 30 GKEBRO CCCCCCC[NH2+]Cc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000102568314 520054730 /nfs/dbraw/zinc/05/47/30/520054730.db2.gz ZHWQVAILVSSQSN-UHFFFAOYSA-N 1 0 395.974 7.132 40 30 GKEBRO CCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2)c(OC)c1 ZINC000102568172 520055464 /nfs/dbraw/zinc/05/54/64/520055464.db2.gz KFISNMDTOQVROJ-UHFFFAOYSA-N 1 0 375.940 5.988 40 30 GKEBRO CCc1ccc(C(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCCCC3)cc1 ZINC000027027294 523879379 /nfs/dbraw/zinc/87/93/79/523879379.db2.gz SDFHFTWBVMGFSL-UHFFFAOYSA-N 1 0 393.938 5.268 40 30 GKEBRO Cc1ccc(-c2c[n+](CC(=O)c3ccc(Cl)cc3)c3n2CCCCC3)cc1 ZINC000027526011 525711285 /nfs/dbraw/zinc/71/12/85/525711285.db2.gz AUQREHCNNSWIEV-UHFFFAOYSA-N 1 0 379.911 5.014 40 30 GKEBRO CSc1ccc(/C=C2\C[N+](C)(C)C/C(=C\c3ccc(SC)cc3)C2=O)cc1 ZINC000017197000 525950800 /nfs/dbraw/zinc/95/08/00/525950800.db2.gz JUWJTPALTAZIPS-IWGRKNQJSA-N 1 0 396.601 5.257 40 30 GKEBRO CCCCCCCCCCCC[NH2+][C@@H]1CCCCCCCCCC/C1=N\O ZINC000100932117 528125220 /nfs/dbraw/zinc/12/52/20/528125220.db2.gz ZWOMVAZXTJSHAI-LIZHXUNESA-N 1 0 380.661 7.610 40 30 GKEBRO C[N@H+](CCC(=O)/C(=C/c1ccc(Cl)cc1)c1ccccc1)Cc1ccccc1 ZINC000001569712 570265007 /nfs/dbraw/zinc/26/50/07/570265007.db2.gz VMCRRXOQEAHYJD-HKOYGPOVSA-N 1 0 389.926 5.972 40 30 GKEBRO CCCCCCCCc1cc[n+](CC(=O)c2ccc(Br)cc2)cc1 ZINC000001673118 570266718 /nfs/dbraw/zinc/26/67/18/570266718.db2.gz RJQBXHJDHQDZJN-UHFFFAOYSA-N 1 0 389.357 5.523 40 30 GKEBRO CCCCCCCCCCCC(=O)OCCOCC[NH+](CCCC)CCCC ZINC000100923554 570279169 /nfs/dbraw/zinc/27/91/69/570279169.db2.gz JPHNOTZLWITZMQ-UHFFFAOYSA-N 1 0 399.660 6.369 40 30 GKEBRO CCCCCCCCCCCCCCCCCC[N+]1(CC)[C@@H](C)CC[C@@H]1C ZINC000104177315 570298619 /nfs/dbraw/zinc/29/86/19/570298619.db2.gz BLDXZRMRJWMIGB-UIOOFZCWSA-N 1 0 380.725 8.655 40 30 GKEBRO COC1=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C(=O)C([N+](=O)[O-])=C1 ZINC000104210998 570299406 /nfs/dbraw/zinc/29/94/06/570299406.db2.gz GSGJOOYVUBHNGR-DVXJZOSISA-N 1 0 376.372 5.475 40 30 GKEBRO COC1=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C(=O)C([N+](=O)[O-])=C1 ZINC000104211003 570299420 /nfs/dbraw/zinc/29/94/20/570299420.db2.gz GSGJOOYVUBHNGR-KGGYLUOISA-N 1 0 376.372 5.475 40 30 GKEBRO CC1(C)CC2=C(C(=O)C1)[C@@H](c1ccccc1)N(c1nc3ccccc3s1)[NH2+]2 ZINC000008558965 570770831 /nfs/dbraw/zinc/77/08/31/570770831.db2.gz FRDKALRTWBCCRT-HXUWFJFHSA-N 1 0 375.497 5.005 40 30 GKEBRO C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2/[NH+]=C\c1ccccc1 ZINC000118917461 570920869 /nfs/dbraw/zinc/92/08/69/570920869.db2.gz PSKHDAPOVCIOJR-IANWGLDUSA-N 1 0 379.588 5.878 40 30 GKEBRO C[C@@H](C[NH+](C)C)C(=CCc1ccc(Cl)c(Cl)c1)N=Nc1ccccc1 ZINC000008652512 230866845 /nfs/dbraw/zinc/86/68/45/230866845.db2.gz MHXJNMINLOJZPT-WWVHJOKWSA-N 1 0 376.331 5.672 40 30 GKEBRO Clc1ccccc1/C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000013940938 210095802 /nfs/dbraw/zinc/09/58/02/210095802.db2.gz MJISSXIFFMUCTA-ONUIUJJFSA-N 1 0 387.914 5.062 40 30 GKEBRO C=CCOc1c(Br)cc(C[NH2+]C2CCCCCCC2)cc1OC ZINC000007525114 212089518 /nfs/dbraw/zinc/08/95/18/212089518.db2.gz BCGBWJKQZIDADC-UHFFFAOYSA-N 1 0 382.342 5.225 40 30 GKEBRO C[N@@H+]1[C@@H](c2ccccc2)CC(=NOC(=O)c2ccccc2)C[C@H]1c1ccccc1 ZINC000004963744 204097471 /nfs/dbraw/zinc/09/74/71/204097471.db2.gz XMEJIFOWMQOPDN-PSWAGMNNSA-N 1 0 384.479 5.408 40 30 GKEBRO CC(C)c1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000013940998 207004395 /nfs/dbraw/zinc/00/43/95/207004395.db2.gz JBNAJBGCXOCMFR-USHMODERSA-N 1 0 395.550 5.532 40 30 GKEBRO C#CC[N+](CCO)(CCO)CCCCCCCCCCCCCCCCCC ZINC000073387810 222271601 /nfs/dbraw/zinc/27/16/01/222271601.db2.gz HHZVXJSJLAADFK-UHFFFAOYSA-N 1 0 396.680 5.683 40 30 GKEBRO CCCCCCCC/C=C/CCCCCCCC(=O)NCC[NH+]1CCCCC1 ZINC000104110106 519969358 /nfs/dbraw/zinc/96/93/58/519969358.db2.gz CXQLAPZPEQBSGL-MDZDMXLPSA-N 1 0 392.672 6.626 40 30 GKEBRO CCCCCCCCCCCCCC1=NCC[N+]1(CCO)Cc1ccccc1 ZINC000104345412 519988543 /nfs/dbraw/zinc/98/85/43/519988543.db2.gz YKNKHUABKAOTSB-UHFFFAOYSA-N 1 0 387.632 6.109 40 30 GKEBRO CCCCCCCCCCCCCCCC[C@@H](O)C[NH2+]Cc1ccccc1 ZINC000100238808 520002875 /nfs/dbraw/zinc/00/28/75/520002875.db2.gz FLRODRGUDQRRAY-RUZDIDTESA-N 1 0 375.641 7.009 40 30 GKEBRO CCCCCCCCCCCCCCCC[C@]1(C)OCO/C1=C\C[N+](C)(C)C ZINC000100470955 520003347 /nfs/dbraw/zinc/00/33/47/520003347.db2.gz RQDSIGHZPNJXSR-MKEBKOIESA-N 1 0 396.680 7.211 40 30 GKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)nc2)c(OC)c1 ZINC000102561706 520037232 /nfs/dbraw/zinc/03/72/32/520037232.db2.gz HXDYTMSPWYXFNN-UHFFFAOYSA-N 1 0 390.955 5.773 40 30 GKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000102562102 520037424 /nfs/dbraw/zinc/03/74/24/520037424.db2.gz IXOGTDWGHUJNDY-UHFFFAOYSA-N 1 0 394.386 7.023 40 30 GKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000102562093 520037709 /nfs/dbraw/zinc/03/77/09/520037709.db2.gz UOHWSAFIXOCNJQ-UHFFFAOYSA-N 1 0 389.967 6.378 40 30 GKEBRO CCCCCCC[NH2+]Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000102568316 520055266 /nfs/dbraw/zinc/05/52/66/520055266.db2.gz FBPJFXKQPGKGDB-UHFFFAOYSA-N 1 0 395.974 7.132 40 30 GKEBRO CCCCCCC[NH2+]Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000102568229 520058403 /nfs/dbraw/zinc/05/84/03/520058403.db2.gz YXRFLWVAYKVVRX-UHFFFAOYSA-N 1 0 380.359 6.632 40 30 GKEBRO CC[NH+](CC)CCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 ZINC000016968909 520699583 /nfs/dbraw/zinc/69/95/83/520699583.db2.gz USGNUULOYAWAKK-XYOKQWHBSA-N 1 0 392.326 5.610 40 30 GKEBRO CCCCc1ccc2[nH+]c(C)cc(NN=Cc3ccc(OC)c4ccccc34)c2c1 ZINC000017127106 521288806 /nfs/dbraw/zinc/28/88/06/521288806.db2.gz OSUMYXSZNVQXJY-PKAZHMFMSA-N 1 0 397.522 6.494 40 30 GKEBRO C[N@H+](CCC(=O)/C(=C\c1ccc(Cl)cc1)c1ccccc1)Cc1ccccc1 ZINC000017375710 522675115 /nfs/dbraw/zinc/67/51/15/522675115.db2.gz VMCRRXOQEAHYJD-MOHJPFBDSA-N 1 0 389.926 5.972 40 30 GKEBRO C[C@@H](C[NH+](C)C)C(=CCc1ccc(Cl)c(Cl)c1)N=Nc1ccccc1 ZINC000005759497 524571816 /nfs/dbraw/zinc/57/18/16/524571816.db2.gz MHXJNMINLOJZPT-CMFMNHQMSA-N 1 0 376.331 5.672 40 30 GKEBRO CCCCCCCCCCCCn1ccc(=[NH+]Cn2nnc3ccccc32)cc1 ZINC000408526112 528124483 /nfs/dbraw/zinc/12/44/83/528124483.db2.gz MVMLHTATKOVVPJ-UHFFFAOYSA-N 1 0 393.579 5.712 40 30 GKEBRO CCCCCCCC[C@@H](CN(CCCC)CCCC)[NH+](CCCC)CCCC ZINC000100923603 570279299 /nfs/dbraw/zinc/27/92/99/570279299.db2.gz FBGXRVIRNTXTBB-SANMLTNESA-N 1 0 396.748 7.910 40 30 GKEBRO CCCCCCCCCC[C@@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000104063955 570297449 /nfs/dbraw/zinc/29/74/49/570297449.db2.gz VKMKPAZMLMPJSL-JOCHJYFZSA-N 1 0 381.004 5.354 40 30 GKEBRO CCCCCCCCCCCCCCCC[N+]12CCC(CC1)[C@H](OC(C)=O)C2 ZINC000104167957 570298538 /nfs/dbraw/zinc/29/85/38/570298538.db2.gz MPDYUIQVSCXDDU-GXUWAKPLSA-N 1 0 394.664 6.640 40 30 GKEBRO CCCCCCCCCCCCCCCC[N+]12CCC(CC1)[C@@H](OC(C)=O)C2 ZINC000104167962 570298648 /nfs/dbraw/zinc/29/86/48/570298648.db2.gz MPDYUIQVSCXDDU-JNLGVIEDSA-N 1 0 394.664 6.640 40 30 GKEBRO CCCCCCCOc1cccc(OCCCC[N+]2(CC)CCCCC2)c1 ZINC000104198873 570299136 /nfs/dbraw/zinc/29/91/36/570299136.db2.gz CBWBABABQIOGND-UHFFFAOYSA-N 1 0 376.605 6.215 40 30 GKEBRO C/C(CC(=O)c1ccccc1)=N\CCCCC/N=C(\C)CC(=O)c1ccccc1 ZINC000104207926 570299550 /nfs/dbraw/zinc/29/95/50/570299550.db2.gz FNNLPTYQRNVYRT-CRYYDKFDSA-N 1 0 390.527 5.625 40 30 GKEBRO CCCCCCCC/C=C\CCCCCCCC1=[NH+]C(C)(C)CN1C[C@@H](C)O ZINC000104326593 570301576 /nfs/dbraw/zinc/30/15/76/570301576.db2.gz PDSMFQXAJKQIOL-WHIOSMTNSA-N 1 0 392.672 6.897 40 30 GKEBRO CCNc1ccc(/C(c2ccccc2Cl)=C2\C=C/C(=[NH+]/CC)C(C)=C2)cc1C ZINC000104380950 570302196 /nfs/dbraw/zinc/30/21/96/570302196.db2.gz TVKGDNHBYVWSOH-JCEJPHOFSA-N 1 0 390.958 6.859 40 30 GKEBRO C=CC[N+]1(CCCCCCCCCCCCCCCC)C[C@@H]2CCCC[C@H]2C1 ZINC000104377637 570302235 /nfs/dbraw/zinc/30/22/35/570302235.db2.gz GRILYUYBBYWNKB-SVBPBHIXSA-N 1 0 390.720 8.291 40 30 GKEBRO CCCCCCCCCCC[C@H](c1ccccc1)[N+](C)(C)Cc1ccccc1 ZINC000104392433 570302634 /nfs/dbraw/zinc/30/26/34/570302634.db2.gz SGSMZZVXYQWOME-HHHXNRCGSA-N 1 0 380.640 7.925 40 30 GKEBRO CC/C=N/c1cc2c(cc1C)nc1cc(C)c(/N=C/CC)cc1[n+]2-c1ccccc1 ZINC000005414785 570438201 /nfs/dbraw/zinc/43/82/01/570438201.db2.gz OWCOKQAHAXXMSC-UHFFFAOYSA-N 1 0 395.530 6.506 40 30 GKEBRO CC1=Nc2ccccc2N2C1=CC1=C(C(=O)c3cc4ccccc4cc3C1=O)[C@H]2C ZINC000005550793 570445149 /nfs/dbraw/zinc/44/51/49/570445149.db2.gz ZGSORSLZANXNSS-OAHLLOKOSA-N 1 0 390.442 5.414 40 30 GKEBRO CCOc1ccc(C=NNc2c3ccccc3[nH+]c3ccccc32)cc1OCC ZINC000031672191 570505420 /nfs/dbraw/zinc/50/54/20/570505420.db2.gz HJPFKPOITDKMLE-XYGWBWBKSA-N 1 0 385.467 5.631 40 30 GKEBRO CC(C)OC(=O)Nc1ccccc1[NH+]=C1CCCC1=Cc1ccc(Cl)cc1 ZINC000006358379 570542561 /nfs/dbraw/zinc/54/25/61/570542561.db2.gz DNNOAWORQSPQQA-HVHRLSKISA-N 1 0 382.891 6.637 40 30 GKEBRO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](CC#CCC(O)(c1ccccc1)c1ccccc1)C2 ZINC000002272225 570543428 /nfs/dbraw/zinc/54/34/28/570543428.db2.gz PBANIAXWFLATDN-AHWVRZQESA-N 1 0 387.567 5.217 40 30 GKEBRO CC[C@]1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CC[N+]3(C)CCCCC3)CC[C@H]21 ZINC000004029019 570613410 /nfs/dbraw/zinc/61/34/10/570613410.db2.gz RMPGUSXNDYXSIL-DFXJHMEVSA-N 1 0 382.568 5.108 40 30 GKEBRO C[N@H+](CC#C[C@@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000004027755 570613439 /nfs/dbraw/zinc/61/34/39/570613439.db2.gz VSJACZVSLVSJHV-FBILRYNDSA-N 1 0 389.539 5.219 40 30 GKEBRO C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2/[NH+]=C\c1ccccc1 ZINC000118917462 570920842 /nfs/dbraw/zinc/92/08/42/570920842.db2.gz PSKHDAPOVCIOJR-XDJLQTKDSA-N 1 0 379.588 5.878 40 30 GKEBRO COc1ccc(N/C(=[NH+]\c2ccc(OC)cc2)c2cccc3ccccc32)cc1 ZINC000005586458 570995596 /nfs/dbraw/zinc/99/55/96/570995596.db2.gz PLZGNEWEVNYZOS-UHFFFAOYSA-N 1 0 382.463 6.047 40 30 GKEBRO CC(C)[C@H]1[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1 ZINC000004866073 571042809 /nfs/dbraw/zinc/04/28/09/571042809.db2.gz YXGCKQSCISYXIL-YVHASNINSA-N 1 0 395.546 5.517 40 30 GKEBRO CCCCCCCCCCCCCCCCCC(=O)NC[n+]1ccccc1 ZINC000095891001 571095256 /nfs/dbraw/zinc/09/52/56/571095256.db2.gz NVUBFYYOVIBBBL-UHFFFAOYSA-O 1 0 375.621 6.309 40 30 GKEBRO CCCCCCCCc1cc(C[NH+](C)C)c(O)c(C(C)(C)CC(C)(C)C)c1 ZINC000001706400 212253852 /nfs/dbraw/zinc/25/38/52/212253852.db2.gz XVZLXWLOKDUGKB-UHFFFAOYSA-N 1 0 375.641 7.071 40 30 GKEBRO C[C@@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1 ZINC000004133143 212078185 /nfs/dbraw/zinc/07/81/85/212078185.db2.gz JVERHSPATOGMGT-DZDPFUOBSA-N 1 0 381.519 5.127 40 30 GKEBRO C[C@H]1[C@H](c2ccccc2)[N@H+](C)[C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1 ZINC000004477937 206228135 /nfs/dbraw/zinc/22/81/35/206228135.db2.gz HMVLFUWQWMPWKQ-PMCZPQNESA-N 1 0 395.546 5.469 40 30 GKEBRO CCC[C@@H]1[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1 ZINC000004836803 206228740 /nfs/dbraw/zinc/22/87/40/206228740.db2.gz LIEJILKXNSLXJY-JUDWXZBOSA-N 1 0 395.546 5.661 40 30 GKEBRO C=C(C)C[N+]1(CC)CCN=C1CCCCCCCCCCCCCCCCC ZINC000104348554 518637210 /nfs/dbraw/zinc/63/72/10/518637210.db2.gz XCBUJSPWXOTQIB-UHFFFAOYSA-N 1 0 391.708 8.073 40 30 GKEBRO CCCCCCCC/C=C\CCCCCCCC(=O)NCC[NH+]1CCCCC1 ZINC000104110103 519968247 /nfs/dbraw/zinc/96/82/47/519968247.db2.gz CXQLAPZPEQBSGL-KTKRTIGZSA-N 1 0 392.672 6.626 40 30 GKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC(=O)OC ZINC000104338810 520002967 /nfs/dbraw/zinc/00/29/67/520002967.db2.gz ADNJZADEVPMPII-UHFFFAOYSA-N 1 0 398.696 7.278 40 30 GKEBRO CCCCCCCCCCCCCCCC[N+]1(C)CCC[C@H]1c1cccnc1 ZINC000104038894 520003915 /nfs/dbraw/zinc/00/39/15/520003915.db2.gz HKMWYKDCNQFYSU-QODXOHEASA-N 1 0 387.676 7.844 40 30 GKEBRO CCCCCCCCCCCCCCCC[C@H](O)C[NH2+]Cc1ccccc1 ZINC000100238805 520004212 /nfs/dbraw/zinc/00/42/12/520004212.db2.gz FLRODRGUDQRRAY-VWLOTQADSA-N 1 0 375.641 7.009 40 30 GKEBRO CCCCCCCCCCCC[NH2+][C@@H](c1ccccc1)[C@@H](O)c1ccccc1 ZINC000104347859 520009165 /nfs/dbraw/zinc/00/91/65/520009165.db2.gz OXGAUKCISNQVTM-UIOOFZCWSA-N 1 0 381.604 6.972 40 30 GKEBRO CCCCCCCC[NH2+]Cc1cc(Br)c(OCC)c(OCC)c1 ZINC000102561787 520035768 /nfs/dbraw/zinc/03/57/68/520035768.db2.gz PPTNITYARATUBD-UHFFFAOYSA-N 1 0 386.374 5.697 40 30 GKEBRO CCCCCCCCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000100724133 520038762 /nfs/dbraw/zinc/03/87/62/520038762.db2.gz KTMOLWBNBDAXBS-DPLHUUCSSA-N 1 0 396.636 5.198 40 30 GKEBRO CCCCCCC[NH2+]Cc1c(OCc2ccccc2F)ccc2ccccc21 ZINC000102571091 520054886 /nfs/dbraw/zinc/05/48/86/520054886.db2.gz SZQJSGCFDJGHRB-UHFFFAOYSA-N 1 0 379.519 6.618 40 30 GKEBRO CCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2F)c(OC)c1 ZINC000102568156 520056231 /nfs/dbraw/zinc/05/62/31/520056231.db2.gz GECQOMXTOJXZDF-UHFFFAOYSA-N 1 0 393.930 6.127 40 30 GKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1 ZINC000102565156 520057385 /nfs/dbraw/zinc/05/73/85/520057385.db2.gz BRDYOEJEGSBLKA-UHFFFAOYSA-N 1 0 393.930 6.127 40 30 GKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(OCC)c1 ZINC000102568272 520057802 /nfs/dbraw/zinc/05/78/02/520057802.db2.gz IIZNRDGLTPMEHT-UHFFFAOYSA-N 1 0 389.967 6.378 40 30 GKEBRO CCCCCCC[NH2+]Cc1cccc(OC)c1OCc1ccccc1Cl ZINC000102568323 520058157 /nfs/dbraw/zinc/05/81/57/520058157.db2.gz YPDVREZZOJPINS-UHFFFAOYSA-N 1 0 375.940 5.988 40 30 GKEBRO CC[NH+](CC)CCOc1ccc(C(=O)/C=C\c2ccc(Cl)cc2Cl)cc1 ZINC000004683498 520698711 /nfs/dbraw/zinc/69/87/11/520698711.db2.gz USGNUULOYAWAKK-WQLSENKSSA-N 1 0 392.326 5.610 40 30 GKEBRO C[C@H]1[C@@H](c2ccccc2)[NH+](C)[C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1 ZINC000055008576 525094684 /nfs/dbraw/zinc/09/46/84/525094684.db2.gz HMVLFUWQWMPWKQ-XQVMISGQSA-N 1 0 395.546 5.469 40 30 GKEBRO CSc1ccc(/C=C2\C[N+](C)(C)C/C(=C/c3ccc(SC)cc3)C2=O)cc1 ZINC000017197003 525951294 /nfs/dbraw/zinc/95/12/94/525951294.db2.gz JUWJTPALTAZIPS-LRVMPXQBSA-N 1 0 396.601 5.257 40 30 GKEBRO C=CCOc1ccc(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc1 ZINC000408578997 526893193 /nfs/dbraw/zinc/89/31/93/526893193.db2.gz YABWAQSQWGSCLL-UHFFFAOYSA-N 1 0 398.506 5.062 40 30 GKEBRO O=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1ccc(C[N+](=O)c2ccccc2)o1 ZINC000083308987 527327912 /nfs/dbraw/zinc/32/79/12/527327912.db2.gz YOQBCHWUKOMOLA-JJFYIABZSA-N 1 0 376.290 5.135 40 30 GKEBRO C=CC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000008470275 570221010 /nfs/dbraw/zinc/22/10/10/570221010.db2.gz PIOUIMVENBRHKK-UHFFFAOYSA-N 1 0 386.706 5.510 40 30 GKEBRO CCCCCCCC[C@H](CN(CCCC)CCCC)[NH+](CCCC)CCCC ZINC000100923605 570279208 /nfs/dbraw/zinc/27/92/08/570279208.db2.gz FBGXRVIRNTXTBB-AREMUKBSSA-N 1 0 396.748 7.910 40 30 GKEBRO CCCCCCCCCCCCCCCCCC[N+]1(CCCC)CCOCC1 ZINC000104183491 570298944 /nfs/dbraw/zinc/29/89/44/570298944.db2.gz ZGEWFNFDCQXIGP-UHFFFAOYSA-N 1 0 396.724 7.895 40 30 GKEBRO CCCCCCCC/C=C\CCCCCCCC1=[NH+]C(C)(C)CN1C(C)C ZINC000104326510 570301203 /nfs/dbraw/zinc/30/12/03/570301203.db2.gz QKZQHDILYLURDR-YPKPFQOOSA-N 1 0 376.673 7.925 40 30 GKEBRO CCCCCCCCCCCC[NH2+][C@H](c1ccccc1)[C@H](O)c1ccccc1 ZINC000104347853 570301923 /nfs/dbraw/zinc/30/19/23/570301923.db2.gz OXGAUKCISNQVTM-CLJLJLNGSA-N 1 0 381.604 6.972 40 30 GKEBRO C=CC[N+]1(CCCCCCCCCCCCCCCC)C[C@@H]2CCCC[C@@H]2C1 ZINC000104377629 570302264 /nfs/dbraw/zinc/30/22/64/570302264.db2.gz GRILYUYBBYWNKB-FITHBNAOSA-N 1 0 390.720 8.291 40 30 GKEBRO Cc1ccc(-c2nc3ccccc3s2)cc1/N=C/C=C/c1cccc([N+](=O)[O-])c1 ZINC000005546528 570445190 /nfs/dbraw/zinc/44/51/90/570445190.db2.gz INTDBXDBHDSNJC-GHRZAKMRSA-N 1 0 399.475 6.596 40 30 GKEBRO O=[N+]([O-])c1ccc(Cl)cc1C=NNc1c2ccccc2[nH+]c2ccccc21 ZINC000031672199 570505380 /nfs/dbraw/zinc/50/53/80/570505380.db2.gz SRSKCFIPUCWZFU-UUYOSTAYSA-N 1 0 376.803 5.396 40 30 GKEBRO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)C2 ZINC000004844078 570633735 /nfs/dbraw/zinc/63/37/35/570633735.db2.gz HTAKNOHRSLCONI-AYRHNUGRSA-N 1 0 379.588 5.359 40 30 GKEBRO C[C@@H]1[C@H](c2ccccc2)[N@H+](C)[C@H](c2ccccc2)[C@@H](C)C1(O)C#Cc1ccccc1 ZINC000013151751 570837210 /nfs/dbraw/zinc/83/72/10/570837210.db2.gz HMVLFUWQWMPWKQ-XRPGSSHBSA-N 1 0 395.546 5.469 40 30 GKEBRO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2/[NH+]=C\c1ccccc1 ZINC000118917459 570920756 /nfs/dbraw/zinc/92/07/56/570920756.db2.gz PSKHDAPOVCIOJR-XEEOAIRGSA-N 1 0 379.588 5.878 40 30 GKEBRO C[C@@H]1[C@H](c2ccccc2)[N@@H+](C)[C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1 ZINC000004477936 570975847 /nfs/dbraw/zinc/97/58/47/570975847.db2.gz HMVLFUWQWMPWKQ-LDPVYDQSSA-N 1 0 395.546 5.469 40 30 GKEBRO C[C@@H]1[C@H]2CC[C@H](C)C[N@@H+]2[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21 ZINC000122614530 231024901 /nfs/dbraw/zinc/02/49/01/231024901.db2.gz XRXKXXULHUCVCA-LAWTUVKMSA-N 1 0 395.631 5.863 40 30 GKEBRO C=CCOc1c(Cl)cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC ZINC000008534848 212096750 /nfs/dbraw/zinc/09/67/50/212096750.db2.gz ACZDRBMOFGSWNJ-LRYXAPPNSA-N 1 0 389.967 5.608 40 30 GKEBRO C=CCOc1c(Cl)cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1OC ZINC000008534505 203774254 /nfs/dbraw/zinc/77/42/54/203774254.db2.gz DNCBJAVAUIOYNF-SVIALIIXSA-N 1 0 389.967 5.752 40 30 GKEBRO CC1=Nc2ccccc2N2C1=CC1=C(C(=O)c3cc4ccccc4cc3C1=O)[C@@H]2C ZINC000004774356 204074731 /nfs/dbraw/zinc/07/47/31/204074731.db2.gz ZGSORSLZANXNSS-HNNXBMFYSA-N 1 0 390.442 5.414 40 30 GKEBRO C=C[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH+](CC)CC ZINC000004683128 209137211 /nfs/dbraw/zinc/13/72/11/209137211.db2.gz IZLFEOKZLMRPGH-AREMUKBSSA-N 1 0 385.551 5.892 40 30 GKEBRO C=CC[n+]1c(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)ccc2ccccc21 ZINC000006761234 209128560 /nfs/dbraw/zinc/12/85/60/209128560.db2.gz JKOSKDMJKSDDTR-BUHFOSPRSA-N 1 0 383.427 5.652 40 30 GKEBRO CC[C@@]1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CC[N+]3(C)CCCCC3)CC[C@H]21 ZINC000004311364 205741741 /nfs/dbraw/zinc/74/17/41/205741741.db2.gz RMPGUSXNDYXSIL-WJNCPCKPSA-N 1 0 382.568 5.108 40 30 GKEBRO CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)OCC ZINC000100933165 211394561 /nfs/dbraw/zinc/39/45/61/211394561.db2.gz ORJNBXRLGYTVJK-UHFFFAOYSA-N 1 0 384.669 6.887 40 30 GKEBRO O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000031872014 207388000 /nfs/dbraw/zinc/38/80/00/207388000.db2.gz KQXDRRPPRVKAFE-LKNRODPVSA-N 1 0 387.523 5.598 40 30 GKEBRO CCCCCCCCCCCCCCOc1ccc(C2=[NH+]C[C@H](C)N2)c(O)c1 ZINC000100934000 208383775 /nfs/dbraw/zinc/38/37/75/208383775.db2.gz AYZLAIJRVSRSBJ-FQEVSTJZSA-N 1 0 388.596 6.210 40 30 GKEBRO C#CC[N@@H+](C)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc(C)cc3)o2)C[C@H]1C(C)C ZINC000096617448 518255376 /nfs/dbraw/zinc/25/53/76/518255376.db2.gz YCNHRKTUKWHORQ-VABKMULXSA-N 1 0 391.559 5.007 40 30 biogenic,in-vitro GKEBRO CCCCCCCCCCCCCC[n+]1cccc2c3ccccc3ccc21 ZINC000100501145 520007382 /nfs/dbraw/zinc/00/73/82/520007382.db2.gz SYMRGLDZWHZBQV-UHFFFAOYSA-N 1 0 376.608 7.982 40 30 GKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1ccccc1Cl ZINC000100691147 520033152 /nfs/dbraw/zinc/03/31/52/520033152.db2.gz DUIWTCPGYUDDGX-DEOSSOPVSA-N 1 0 396.059 7.396 40 30 GKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1ccccc1Cl ZINC000100691150 520033239 /nfs/dbraw/zinc/03/32/39/520033239.db2.gz DUIWTCPGYUDDGX-XMMPIXPASA-N 1 0 396.059 7.396 40 30 GKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1ccc(F)cc1 ZINC000100312958 520033479 /nfs/dbraw/zinc/03/34/79/520033479.db2.gz XTVQGHIDJNFYOU-XMMPIXPASA-N 1 0 379.604 6.882 40 30 GKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000102568349 520058627 /nfs/dbraw/zinc/05/86/27/520058627.db2.gz UYKJXHLGHWJFMS-UHFFFAOYSA-N 1 0 375.940 5.988 40 30 GKEBRO CC[C@]1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CC[N+]3(C)CCCCC3)CC[C@H]21 ZINC000100745710 523607219 /nfs/dbraw/zinc/60/72/19/523607219.db2.gz RMPGUSXNDYXSIL-VGCGRUFVSA-N 1 0 382.568 5.108 40 30 GKEBRO [NH2+]=C(Nc1ccccc1)c1ccc2c(c1)c1c(n2Cc2ccccc2)CCCC1 ZINC000013223166 526813162 /nfs/dbraw/zinc/81/31/62/526813162.db2.gz UDEYQEDDKVUHBU-UHFFFAOYSA-N 1 0 379.507 5.605 40 30 GKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)N1CCOCC1 ZINC000100934610 528124076 /nfs/dbraw/zinc/12/40/76/528124076.db2.gz DTWLFZSLOZEFQO-UHFFFAOYSA-N 1 0 397.668 5.403 40 30 GKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)c(OCc2cccs2)c(OC)c1 ZINC000105345725 528131203 /nfs/dbraw/zinc/13/12/03/528131203.db2.gz UNZQGDZDYZRPIS-UHFFFAOYSA-N 1 0 395.996 6.439 40 30 GKEBRO CCCCCCCCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000217464902 528131278 /nfs/dbraw/zinc/13/12/78/528131278.db2.gz KTMOLWBNBDAXBS-YZUZCNPQSA-N 1 0 396.636 5.198 40 30 GKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2cccs2)c(OCC)c1 ZINC000105343370 528131381 /nfs/dbraw/zinc/13/13/81/528131381.db2.gz LJVPACACDACPSD-UHFFFAOYSA-N 1 0 375.578 6.176 40 30 GKEBRO CCCCCCCCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000217464985 528131637 /nfs/dbraw/zinc/13/16/37/528131637.db2.gz KTMOLWBNBDAXBS-AWRGLXIESA-N 1 0 396.636 5.198 40 30 GKEBRO C=CCc1cc(C[N@@H+]2CCC[C@H]2c2cc3cccnc3[nH]2)cc(OC)c1OCC ZINC000012222179 570236060 /nfs/dbraw/zinc/23/60/60/570236060.db2.gz ICZHPSUUJZTUBH-NRFANRHFSA-N 1 0 391.515 5.036 40 30 GKEBRO CCCCCCCC[NH2+][C@H](c1ccc(Cl)cc1)[C@@H](O)c1ccc(Cl)cc1 ZINC000001668720 570266941 /nfs/dbraw/zinc/26/69/41/570266941.db2.gz PROPYXUGBLJQGO-YADHBBJMSA-N 1 0 394.386 6.718 40 30 GKEBRO CN(C)c1ccc(/C=[NH+]\[C@H]2CCCc3c4cc(Br)ccc4[nH]c32)cc1 ZINC000002075197 570273444 /nfs/dbraw/zinc/27/34/44/570273444.db2.gz UMMJACWZDFKUBM-YTLMXASBSA-N 1 0 396.332 5.493 40 30 GKEBRO CCCOC(=O)Nc1ccccc1[NH+]=C1CCCC1=Cc1ccc(Cl)cc1 ZINC000006593348 570278238 /nfs/dbraw/zinc/27/82/38/570278238.db2.gz XWQOGTZBSYDUHU-QENAVDQESA-N 1 0 382.891 6.639 40 30 GKEBRO CCCCCCCCCCCCCCCCCC1=[NH+]CCN1CCNC(C)=O ZINC000104177292 570298638 /nfs/dbraw/zinc/29/86/38/570298638.db2.gz SAYIRMLUHWSMLB-UHFFFAOYSA-N 1 0 393.660 6.098 40 30 GKEBRO CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CCCC[NH3+] ZINC000104268352 570300114 /nfs/dbraw/zinc/30/01/14/570300114.db2.gz QTPSKWKTARMYJI-QHCPKHFHSA-N 1 0 398.676 6.247 40 30 GKEBRO C/C(=C\[NH+]1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118923173 570368057 /nfs/dbraw/zinc/36/80/57/570368057.db2.gz JEMSVASVIKMHRV-GTTJVPKQSA-N 1 0 395.631 6.524 40 30 GKEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4C[C@]5(C)C[C@H]4CC(C)(C)C5)[C@H]3C[C@@H]12 ZINC000004026852 570613472 /nfs/dbraw/zinc/61/34/72/570613472.db2.gz VXTVLBRGOQKEPU-CFJIYAGKSA-N 1 0 385.592 5.201 40 30 GKEBRO C=C[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)c1ccccc1)c1ccnc2ccccc21 ZINC000006733647 570672357 /nfs/dbraw/zinc/67/23/57/570672357.db2.gz XOEFQGQIXMPRIN-PWZUTMABSA-N 1 0 398.506 5.029 40 30 GKEBRO CCCCCCCC[NH2+][C@@H](C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000053119478 570674039 /nfs/dbraw/zinc/67/40/39/570674039.db2.gz TUZKPWGHNMHLGC-OAQYLSRUSA-N 1 0 392.370 6.868 40 30 GKEBRO C[N@H+](CC#C[C@@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000012658981 570810174 /nfs/dbraw/zinc/81/01/74/570810174.db2.gz VSJACZVSLVSJHV-CWDLOFLHSA-N 1 0 389.539 5.219 40 30 GKEBRO Cc1ccc(C23C[C@H]4C[C@H](CC(C/[NH+]=C/c5ccc([N+](=O)[O-])cc5)(C4)C2)C3)cc1 ZINC000015357010 570905009 /nfs/dbraw/zinc/90/50/09/570905009.db2.gz IQPOULBKFWKOFY-WFWWJLPOSA-N 1 0 388.511 5.860 40 30 GKEBRO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2/[NH+]=C\c1ccccc1 ZINC000118917460 570920696 /nfs/dbraw/zinc/92/06/96/570920696.db2.gz PSKHDAPOVCIOJR-LNVNXAEOSA-N 1 0 379.588 5.878 40 30 GKEBRO CC[C@@]1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CC[N+]3(C)CCCCC3)CC[C@@H]21 ZINC000004311365 571041774 /nfs/dbraw/zinc/04/17/74/571041774.db2.gz RMPGUSXNDYXSIL-KVZCNWPJSA-N 1 0 382.568 5.108 40 30 GKEBRO CCCCCCCCn1c(C)[n+](-c2ccccc2)c2ccc(NC(C)=O)cc21 ZINC000001881849 212258097 /nfs/dbraw/zinc/25/80/97/212258097.db2.gz OIPAZXPEORXZGH-UHFFFAOYSA-O 1 0 378.540 5.545 40 30 GKEBRO CCCCCCCC[NH2+][C@@H](c1ccc(Cl)cc1)[C@H](O)c1ccc(Cl)cc1 ZINC000001668717 212254168 /nfs/dbraw/zinc/25/41/68/212254168.db2.gz PROPYXUGBLJQGO-FCHUYYIVSA-N 1 0 394.386 6.718 40 30 GKEBRO C[C@@H]1[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1 ZINC000004133149 209138557 /nfs/dbraw/zinc/13/85/57/209138557.db2.gz JVERHSPATOGMGT-YXGPKXJVSA-N 1 0 381.519 5.127 40 30 GKEBRO CCCCCCCCCCCCCC[N+](C)(C)CCOCCOCCCC ZINC000100925716 205614362 /nfs/dbraw/zinc/61/43/62/205614362.db2.gz BKGLYWYBLVPTMN-UHFFFAOYSA-N 1 0 386.685 6.597 40 30 GKEBRO C[C@@H]1[C@@H](c2ccccc2)[N@@H+](C)[C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1 ZINC000004477938 206227987 /nfs/dbraw/zinc/22/79/87/206227987.db2.gz HMVLFUWQWMPWKQ-UDJZHULISA-N 1 0 395.546 5.469 40 30 GKEBRO CCCCCCCCCCCCCCCCCC[N+](C)(C)CCOCCCC ZINC000100923843 211394745 /nfs/dbraw/zinc/39/47/45/211394745.db2.gz LFEQGBJYTARLTH-UHFFFAOYSA-N 1 0 398.740 8.141 40 30 GKEBRO CCCCCCCCCCCC[N+](C)(C)CC(=O)OCCCCCCCC ZINC000100925287 211394738 /nfs/dbraw/zinc/39/47/38/211394738.db2.gz NLDKZZUFXKMRBM-UHFFFAOYSA-N 1 0 384.669 6.887 40 30 GKEBRO C=CC[N+](CCO)(CCO)CCCCCCCCCCCCCCCCCC ZINC000073354880 222271185 /nfs/dbraw/zinc/27/11/85/222271185.db2.gz YJYNENNIOGYHDA-UHFFFAOYSA-N 1 0 398.696 6.235 40 30 GKEBRO C(=C/c1ccccc1)\C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000012375773 518371561 /nfs/dbraw/zinc/37/15/61/518371561.db2.gz YAGKEZIKQLVODH-VWYBFBJGSA-N 1 0 379.507 5.073 40 30 GKEBRO CC(C)(C)N=C(CC[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1Cl ZINC000017123164 518550918 /nfs/dbraw/zinc/55/09/18/518550918.db2.gz ZWDLFJBYZJGDCP-UHFFFAOYSA-N 1 0 398.982 5.161 40 30 GKEBRO CCCCCCCCCCCCCCCCCCNc1nc(N)[nH+]c(N)n1 ZINC000100253638 519997708 /nfs/dbraw/zinc/99/77/08/519997708.db2.gz YVQGTGVCLMMSTL-UHFFFAOYSA-N 1 0 378.609 5.709 40 30 GKEBRO CCCCCCCCCCCCCCCC[N+]1(C)CCC[C@@H]1c1cccnc1 ZINC000104038887 520003668 /nfs/dbraw/zinc/00/36/68/520003668.db2.gz HKMWYKDCNQFYSU-HSLSYKTRSA-N 1 0 387.676 7.844 40 30 GKEBRO CCCCCCCCCCCC[NH2+][C@H](C(=O)c1ccccc1)c1ccccc1 ZINC000100693338 520009807 /nfs/dbraw/zinc/00/98/07/520009807.db2.gz TYYYUJPIJMFBJG-VWLOTQADSA-N 1 0 379.588 7.121 40 30 GKEBRO CCCCCCCCCn1c[n+](CCCCCCCCC)c2cc(C)c(C)cc21 ZINC000101663418 520031451 /nfs/dbraw/zinc/03/14/51/520031451.db2.gz ZESNZUUIAKKVKA-UHFFFAOYSA-N 1 0 399.687 8.047 40 30 GKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)ccc1OCc1ccccc1Cl ZINC000102561864 520036705 /nfs/dbraw/zinc/03/67/05/520036705.db2.gz JGZFBDOAAMWWEZ-UHFFFAOYSA-N 1 0 394.386 7.023 40 30 GKEBRO CCCCCCCC[NH2+]Cc1cccc(OC)c1OCc1ccccc1Cl ZINC000102562064 520036859 /nfs/dbraw/zinc/03/68/59/520036859.db2.gz DLYKYYGIEBTXMJ-UHFFFAOYSA-N 1 0 389.967 6.378 40 30 GKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000102562096 520037048 /nfs/dbraw/zinc/03/70/48/520037048.db2.gz KETKWSWTWHZZJB-UHFFFAOYSA-N 1 0 389.967 6.378 40 30 GKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2cccc(Cl)c2)c(OC)c1 ZINC000102561711 520037526 /nfs/dbraw/zinc/03/75/26/520037526.db2.gz HSWGKGSURTUYRR-UHFFFAOYSA-N 1 0 389.967 6.378 40 30 GKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)ccc1OCc1ccccc1F ZINC000102561853 520038173 /nfs/dbraw/zinc/03/81/73/520038173.db2.gz AMGYAMSWHNZRCI-UHFFFAOYSA-N 1 0 377.931 6.508 40 30 GKEBRO CCCCCCCC[NH2+]Cc1ccccc1OCc1ccc(Cl)cc1Cl ZINC000102562108 520038219 /nfs/dbraw/zinc/03/82/19/520038219.db2.gz XLAHPBWSYBKCIR-UHFFFAOYSA-N 1 0 394.386 7.023 40 30 GKEBRO CCCCCCCC[N+](CCC)(CCCCCCCC)CCCCCCCC ZINC000059641257 520047651 /nfs/dbraw/zinc/04/76/51/520047651.db2.gz JQVDSCBBKYAPBH-UHFFFAOYSA-N 1 0 396.768 9.295 40 30 GKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000102565152 520058001 /nfs/dbraw/zinc/05/80/01/520058001.db2.gz RIGKEOWRVAIWJT-UHFFFAOYSA-N 1 0 393.930 6.127 40 30 GKEBRO CCCCCCC[NH2+]Cc1cc(Cl)ccc1OCc1ccccc1Cl ZINC000102568147 520058462 /nfs/dbraw/zinc/05/84/62/520058462.db2.gz HKLCGUSSULBQRY-UHFFFAOYSA-N 1 0 380.359 6.632 40 30 GKEBRO CCNc1ccc(/C(c2ccccc2Cl)=C2/C=C/C(=[NH+]\CC)C(C)=C2)cc1C ZINC000017315505 520207638 /nfs/dbraw/zinc/20/76/38/520207638.db2.gz TVKGDNHBYVWSOH-TWCYPEEPSA-N 1 0 390.958 6.859 40 30 GKEBRO C[C@@H](C[NH+](C)C)C(=CCc1ccc(Cl)c(Cl)c1)N=Nc1ccccc1 ZINC000017174870 524570204 /nfs/dbraw/zinc/57/02/04/524570204.db2.gz MHXJNMINLOJZPT-KUJPKONESA-N 1 0 376.331 5.672 40 30 GKEBRO C[C@@H](C[NH+](C)C)C(=CCc1ccc(Cl)c(Cl)c1)N=Nc1ccccc1 ZINC000017174871 524571357 /nfs/dbraw/zinc/57/13/57/524571357.db2.gz MHXJNMINLOJZPT-UWOQVXKOSA-N 1 0 376.331 5.672 40 30 GKEBRO O=C1/C(=C/c2ccc(O)c(C[NH+]3CCCCC3)c2)CCC/C1=C/c1ccccc1 ZINC000031872016 526941596 /nfs/dbraw/zinc/94/15/96/526941596.db2.gz KQXDRRPPRVKAFE-SWRBISBUSA-N 1 0 387.523 5.598 40 30 GKEBRO C(#C[C@](Cc1ccccc1)(c1ccccc1)C1CCCCC1)C[NH+]1CCCCC1 ZINC000096194495 527465243 /nfs/dbraw/zinc/46/52/43/527465243.db2.gz XQEFZYKXDMKSHF-NDEPHWFRSA-N 1 0 385.595 6.237 40 30 GKEBRO CCCCCCC[NH2+]Cc1cc(Cl)c(OCc2cccs2)c(OC)c1 ZINC000105246157 528134358 /nfs/dbraw/zinc/13/43/58/528134358.db2.gz XHZCTOBYUHDXFI-UHFFFAOYSA-N 1 0 381.969 6.049 40 30 GKEBRO CCCCCCCCCCCCCCCCCC[N+]1(CC)[C@H](C)CC[C@H]1C ZINC000104177318 570298473 /nfs/dbraw/zinc/29/84/73/570298473.db2.gz BLDXZRMRJWMIGB-CLJLJLNGSA-N 1 0 380.725 8.655 40 30 GKEBRO CCCCCCCCCCCCCCCCCCOC(=O)[C@H](N)CCCC[NH3+] ZINC000104268349 570300281 /nfs/dbraw/zinc/30/02/81/570300281.db2.gz QTPSKWKTARMYJI-HSZRJFAPSA-N 1 0 398.676 6.247 40 30 GKEBRO CCCCCCCCCCCC[NH2+][C@@H](c1ccccc1)[C@H](O)c1ccccc1 ZINC000104347848 570301525 /nfs/dbraw/zinc/30/15/25/570301525.db2.gz OXGAUKCISNQVTM-IZZNHLLZSA-N 1 0 381.604 6.972 40 30 GKEBRO CCCCCCCC/C=C/CCCCCCCC1=[NH+]C(C)(C)CN1CCO ZINC000104326569 570301532 /nfs/dbraw/zinc/30/15/32/570301532.db2.gz SSKYOXIHQFQZRW-VAWYXSNFSA-N 1 0 378.645 6.509 40 30 GKEBRO CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCCC ZINC000104345568 570301548 /nfs/dbraw/zinc/30/15/48/570301548.db2.gz GUWJCLXVWAYYDO-UHFFFAOYSA-N 1 0 393.724 8.297 40 30 GKEBRO CCCCCCCC/C=C/CCCCCCCC1=[NH+]C(C)(C)CN1C[C@H](C)O ZINC000104326604 570301628 /nfs/dbraw/zinc/30/16/28/570301628.db2.gz PDSMFQXAJKQIOL-OTOIZHKDSA-N 1 0 392.672 6.897 40 30 GKEBRO CCCCCCCCCCCCCCCCCC(=O)NCCC[NH+](CC)CC ZINC000104368468 570301928 /nfs/dbraw/zinc/30/19/28/570301928.db2.gz KUIOQEAUQATWEY-UHFFFAOYSA-N 1 0 396.704 7.096 40 30 GKEBRO CC[NH+](CC)CCNC(=O)C(Cl)=C1C(Cl)=C(Cl)C(Cl)=C1Cl ZINC000031702825 570505933 /nfs/dbraw/zinc/50/59/33/570505933.db2.gz LPAJESSSQHVIDM-UHFFFAOYSA-N 1 0 392.541 5.170 40 30 GKEBRO C[N@H+](CC#C[C@@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000004027754 570613381 /nfs/dbraw/zinc/61/33/81/570613381.db2.gz VSJACZVSLVSJHV-NOOIUNMQSA-N 1 0 389.539 5.219 40 30 GKEBRO CCCCCCCC[n+]1c(C)n(CCCCC)c2cc(Cl)c(Cl)cc21 ZINC000003127925 570676953 /nfs/dbraw/zinc/67/69/53/570676953.db2.gz ZZHCYRBLYJCWLQ-UHFFFAOYSA-N 1 0 384.415 7.095 40 30 GKEBRO CC1(C)CC2=C(C(=O)C1)[C@H](c1ccccc1)N(c1nc3ccccc3s1)[NH2+]2 ZINC000008558963 570770876 /nfs/dbraw/zinc/77/08/76/570770876.db2.gz FRDKALRTWBCCRT-FQEVSTJZSA-N 1 0 375.497 5.005 40 30 GKEBRO C[NH+]1[C@@H](c2ccccc2)CC(=NOC(=O)c2ccccc2)C[C@@H]1c1ccccc1 ZINC000004963745 204097297 /nfs/dbraw/zinc/09/72/97/204097297.db2.gz XMEJIFOWMQOPDN-DNQXCXABSA-N 1 0 384.479 5.408 40 30 GKEBRO COc1ccc([NH+]=C(Nc2ccc([N+](=O)[O-])cc2)c2cccc3ccccc32)cc1 ZINC000005586461 206215836 /nfs/dbraw/zinc/21/58/36/206215836.db2.gz AFVWBKIZHNHQCR-UHFFFAOYSA-N 1 0 397.434 5.947 40 30 GKEBRO C=CCOc1c(Cl)cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC ZINC000008497289 221043523 /nfs/dbraw/zinc/04/35/23/221043523.db2.gz ACZDRBMOFGSWNJ-SCUMNGBJSA-N 1 0 389.967 5.608 40 30 GKEBRO COC1=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C(=O)C([N+](=O)[O-])=C1 ZINC000025692956 533482938 /nfs/dbraw/zinc/48/29/38/533482938.db2.gz GSGJOOYVUBHNGR-LAMRRIJQSA-N 1 0 376.372 5.475 40 30 GKEBRO C=CC[N+]1(CCCCCCCCCCCCCCCC)C[C@H]2CCCC[C@@H]2C1 ZINC000104377633 519120539 /nfs/dbraw/zinc/12/05/39/519120539.db2.gz GRILYUYBBYWNKB-KAYWLYCHSA-N 1 0 390.720 8.291 40 30 GKEBRO CCCCCCCC/C=C/CCCCCCCC(=O)N1CC[N+](C)(C)CC1 ZINC000104119583 519968334 /nfs/dbraw/zinc/96/83/34/519968334.db2.gz MRMFXYUQQIAQJY-VAWYXSNFSA-N 1 0 379.653 5.943 40 30 GKEBRO CCCCCCCC/C=C\CCCCCCCC(=O)N1CC[N+](C)(C)CC1 ZINC000104119576 519968469 /nfs/dbraw/zinc/96/84/69/519968469.db2.gz MRMFXYUQQIAQJY-QXMHVHEDSA-N 1 0 379.653 5.943 40 30 GKEBRO CCCCCCCCC1(CCCCCCCC)NC(c2ccccc2)=C[N+]1=O ZINC000102997169 519974878 /nfs/dbraw/zinc/97/48/78/519974878.db2.gz WEOXHYFXULCJIT-UHFFFAOYSA-N 1 0 384.608 7.268 40 30 GKEBRO CCCCCCCCCCCC[n+]1ccc(NCn2nnc3ccccc32)cc1 ZINC000106865934 520015899 /nfs/dbraw/zinc/01/58/99/520015899.db2.gz MVMLHTATKOVVPJ-UHFFFAOYSA-O 1 0 394.587 5.709 40 30 GKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1 ZINC000102561868 520034832 /nfs/dbraw/zinc/03/48/32/520034832.db2.gz RUTOOFLPSJFLAS-UHFFFAOYSA-N 1 0 394.386 7.023 40 30 GKEBRO CCCCCCC[NH2+]Cc1cc(Br)cc(Br)c1OC ZINC000102570914 520055790 /nfs/dbraw/zinc/05/57/90/520055790.db2.gz MEZOYGYFZQKMPA-UHFFFAOYSA-N 1 0 393.163 5.280 40 30 GKEBRO CCCCCCC[NH2+]Cc1c(OCc2ccc(F)cc2)ccc2ccccc21 ZINC000102571017 520056072 /nfs/dbraw/zinc/05/60/72/520056072.db2.gz YMOXCZDTSHGLIN-UHFFFAOYSA-N 1 0 379.519 6.618 40 30 GKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)nc2)c(OC)c1 ZINC000102565140 520057586 /nfs/dbraw/zinc/05/75/86/520057586.db2.gz LYCIXCONFSHHGW-UHFFFAOYSA-N 1 0 376.928 5.383 40 30 GKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000102568355 520057813 /nfs/dbraw/zinc/05/78/13/520057813.db2.gz IGDOKCFHNCEBAF-UHFFFAOYSA-N 1 0 380.359 6.632 40 30 GKEBRO Cc1ccc(C23C[C@H]4C[C@H](CC(C/[NH+]=C\c5ccc([N+](=O)[O-])cc5)(C4)C2)C3)cc1 ZINC000096305050 524228977 /nfs/dbraw/zinc/22/89/77/524228977.db2.gz IQPOULBKFWKOFY-GLZWZPLDSA-N 1 0 388.511 5.860 40 30 GKEBRO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](CC#CC[C@](O)(c1ccccc1)C1CCCC1)C2 ZINC000013764891 525355386 /nfs/dbraw/zinc/35/53/86/525355386.db2.gz HTAKNOHRSLCONI-RNXOBYDBSA-N 1 0 379.588 5.359 40 30 GKEBRO Cc1ccc(C(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCCCC3)cc1 ZINC000027525827 526051590 /nfs/dbraw/zinc/05/15/90/526051590.db2.gz JRABUMDGTKBNQY-UHFFFAOYSA-N 1 0 379.911 5.014 40 30 GKEBRO O=[N+](Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1ccccc1 ZINC000095676345 526390836 /nfs/dbraw/zinc/39/08/36/526390836.db2.gz DQHFDTKNLHBWNC-RAWMCFOBSA-N 1 0 399.290 6.245 40 30 GKEBRO O=C(/C=C/C1=C([NH+]2CCCCCC2)Cc2ccccc21)c1ccc(Cl)cc1 ZINC000055120949 527594406 /nfs/dbraw/zinc/59/44/06/527594406.db2.gz JDAVQFRJKCROHY-BUHFOSPRSA-N 1 0 377.915 5.922 40 30 GKEBRO CCCCCCCCCCCC[NH2+][C@H]1CCCCCCCCCC/C1=N\O ZINC000100932119 528125166 /nfs/dbraw/zinc/12/51/66/528125166.db2.gz ZWOMVAZXTJSHAI-NOGAPMQYSA-N 1 0 380.661 7.610 40 30 GKEBRO C[C@@]12C[C@@H](CC(C)(C)C1)N(/C=N/c1sc3c(c1C#N)CC(C)(C)[NH2+]C3(C)C)C2 ZINC000005069877 570219882 /nfs/dbraw/zinc/21/98/82/570219882.db2.gz KOPQVOOZGXDPKL-NWOQJERHSA-N 1 0 398.620 5.340 40 30 GKEBRO CCCCCCCOc1ccc(OCCCC[N+]2(CC)CCCCC2)cc1 ZINC000104198878 570299093 /nfs/dbraw/zinc/29/90/93/570299093.db2.gz GEJUSSWKTGULMR-UHFFFAOYSA-N 1 0 376.605 6.215 40 30 GKEBRO CCCCCCCCN(CCCCCCCC)C(=[NH2+])c1ccnc2ccccc21 ZINC000104323082 570301133 /nfs/dbraw/zinc/30/11/33/570301133.db2.gz MPYLKLHSRRVGHR-UHFFFAOYSA-N 1 0 395.635 7.583 40 30 GKEBRO CCCCCCCCCCCCCCCCCC1=[NH+]C(C)(C)CN1C[C@H](C)O ZINC000104326587 570301530 /nfs/dbraw/zinc/30/15/30/570301530.db2.gz BTAJSNVXTOHSCD-QHCPKHFHSA-N 1 0 394.688 7.121 40 30 GKEBRO CCCCCCCC/C=C\CCCCCCCC1=[NH+]C(C)(C)CN1C[C@H](C)O ZINC000104326600 570301534 /nfs/dbraw/zinc/30/15/34/570301534.db2.gz PDSMFQXAJKQIOL-FRHQNKJESA-N 1 0 392.672 6.897 40 30 GKEBRO CCCCCCCCCCCCCCCCCC[n+]1ccc([C@H](C)CC)cc1 ZINC000104328942 570301545 /nfs/dbraw/zinc/30/15/45/570301545.db2.gz IIDXBRLNGUITGP-AREMUKBSSA-N 1 0 388.704 8.749 40 30 GKEBRO C=CC[N+]1(CC)CCN=C1CCCCCCCCCCCCCCCCC ZINC000104344601 570301624 /nfs/dbraw/zinc/30/16/24/570301624.db2.gz JIRALHJZQPTPKB-UHFFFAOYSA-N 1 0 377.681 7.683 40 30 GKEBRO CCNc1ccc(/C(c2ccccc2Cl)=C2/C=C/C(=[NH+]/CC)C(C)=C2)cc1C ZINC000104380945 570302164 /nfs/dbraw/zinc/30/21/64/570302164.db2.gz TVKGDNHBYVWSOH-LNOIIBRLSA-N 1 0 390.958 6.859 40 30 GKEBRO CCCCCCCCCCC[C@@H](c1ccccc1)[N+](C)(C)Cc1ccccc1 ZINC000104392428 570302669 /nfs/dbraw/zinc/30/26/69/570302669.db2.gz SGSMZZVXYQWOME-MHZLTWQESA-N 1 0 380.640 7.925 40 30 GKEBRO C/C(=C/[NH+]1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118923175 570368048 /nfs/dbraw/zinc/36/80/48/570368048.db2.gz JEMSVASVIKMHRV-YWPGUFKZSA-N 1 0 395.631 6.524 40 30 GKEBRO CCCCc1ccc2[nH+]c(C)cc(NN=Cc3ccc(OC)c4ccccc34)c2c1 ZINC000005392951 570437100 /nfs/dbraw/zinc/43/71/00/570437100.db2.gz OSUMYXSZNVQXJY-WPWMEQJKSA-N 1 0 397.522 6.494 40 30 GKEBRO C=C[C@@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)c1ccccc1)c1ccnc2ccccc21 ZINC000003999920 570613012 /nfs/dbraw/zinc/61/30/12/570613012.db2.gz XOEFQGQIXMPRIN-KAORUIQYSA-N 1 0 398.506 5.029 40 30 GKEBRO Clc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000012466731 570671735 /nfs/dbraw/zinc/67/17/35/570671735.db2.gz FAPKWGFGBLBQRP-ONUIUJJFSA-N 1 0 387.914 5.062 40 30 GKEBRO C[N+](C)(CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)Cc1ccccc1 ZINC000001761775 230822563 /nfs/dbraw/zinc/82/25/63/230822563.db2.gz LCRAJUANLPEGNP-UHFFFAOYSA-O 1 0 395.910 5.347 40 30 GKEBRO