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@@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000005603717 204217666 /nfs/dbraw/zinc/21/76/66/204217666.db2.gz NQILPIQPLYPTRC-DYVFJYSZSA-N 1 0 374.466 4.003 50 5 FIBARO Cc1c(NC(=O)CC[N@@H+]2CCC[C@H]2c2cccs2)cccc1[N+](=O)[O-] ZINC000026231546 571160203 /nfs/dbraw/zinc/16/02/03/571160203.db2.gz VOYKQRSFHICTSU-INIZCTEOSA-N 1 0 359.451 4.130 50 5 FIBARO Cc1ccc(C[N@H+]2CC[C@@H](CN(C)[C@@H](C)c3cccc([N+](=O)[O-])c3)C2)s1 ZINC000328593478 571323604 /nfs/dbraw/zinc/32/36/04/571323604.db2.gz AOUWOKICYYNHKK-IRXDYDNUSA-N 1 0 373.522 4.480 50 5 FIBARO COc1cc2c(cc1OC)C1(CCCC1)C[NH2+][C@H]2c1cccc([N+](=O)[O-])c1 ZINC000019312865 571323676 /nfs/dbraw/zinc/32/36/76/571323676.db2.gz OGIKRJOSUWITTI-FQEVSTJZSA-N 1 0 368.433 4.116 50 5 FIBARO O=[N+]([O-])c1ccc(NC[C@@H](c2ccco2)[NH+]2CCCCC2)c2ncccc12 ZINC000029873808 571343660 /nfs/dbraw/zinc/34/36/60/571343660.db2.gz REOXSPKDDZPZOR-SFHVURJKSA-N 1 0 366.421 4.375 50 5 FIBARO O=[N+]([O-])c1ccccc1CN1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000002760615 204055652 /nfs/dbraw/zinc/05/56/52/204055652.db2.gz POKUZQIIHDQHIA-UHFFFAOYSA-N 1 0 361.445 4.066 50 5 FIBARO O=C(C[N@H+](C1CC1)[C@H]1CCCc2ccccc21)Nc1ccccc1[N+](=O)[O-] ZINC000048326165 205158174 /nfs/dbraw/zinc/15/81/74/205158174.db2.gz VTOMCQRCVSESQW-IBGZPJMESA-N 1 0 365.433 4.075 50 5 FIBARO C[N@+]12CCCC[C@H]1[C@@H](COC(=O)Cc1cccc3ccccc31)CCC2 ZINC000253389787 525358679 /nfs/dbraw/zinc/35/86/79/525358679.db2.gz FQTGQVXSCBPNGP-JCTONOIOSA-N 1 0 352.498 4.335 50 5 biogenic FIBARO CC[N@+]1(C)CC[C@H]2[C@H](C1)c1cc(C)ccc1N2C(=O)c1ccc(F)cc1 ZINC000239415422 523634002 /nfs/dbraw/zinc/63/40/02/523634002.db2.gz UKTJWLZFSWIRMU-FZOAFFARSA-N 1 0 353.461 4.117 50 5 FIBARO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)C(c1ccccc1)c1ccccc1)C2 ZINC000252462875 525357098 /nfs/dbraw/zinc/35/70/98/525357098.db2.gz WYWQCKGEIUFJRD-WKCHPHFGSA-N 1 0 350.482 4.132 50 5 biogenic FIBARO C[C@@H]([NH2+][C@H](c1ccccc1)C1CC1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012673287 571043356 /nfs/dbraw/zinc/04/33/56/571043356.db2.gz JWTIOSNMPJDLQD-KZULUSFZSA-N 1 0 373.840 4.316 50 5 FIBARO CC(C)c1ccc(CN(C)Cc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 ZINC000012857712 571129403 /nfs/dbraw/zinc/12/94/03/571129403.db2.gz GFGUANWWNHLZTJ-UHFFFAOYSA-N 1 0 356.422 4.217 50 5 FIBARO O=[N+]([O-])c1cccc(CN2CC[NH+](Cc3cccc4ccccc43)CC2)c1 ZINC000002734486 204053892 /nfs/dbraw/zinc/05/38/92/204053892.db2.gz RTSMPTICRHFMHY-UHFFFAOYSA-N 1 0 361.445 4.066 50 5 FIBARO Cc1c(C[N@@H+]2CCC[C@@H](c3nc4ccccc4o3)C2)cccc1[N+](=O)[O-] ZINC000048374895 205162502 /nfs/dbraw/zinc/16/25/02/205162502.db2.gz HDFFOWLVDBVSTC-MRXNPFEDSA-N 1 0 351.406 4.424 50 5 FIBARO C[N+]1(C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCCC1 ZINC000016975527 206322471 /nfs/dbraw/zinc/32/24/71/206322471.db2.gz NEFLNCCGYQUTMY-GPUVRGFBSA-N 1 0 370.557 4.135 50 5 FIBARO Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(CC[N@H+]2CCCC[C@H]2C)CC1 ZINC000084177538 571077054 /nfs/dbraw/zinc/07/70/54/571077054.db2.gz BYAWLZCLGBUDRB-QGZVFWFLSA-N 1 0 373.497 4.020 50 5 FIBARO CC(C)COc1ccc(C(=O)OC[C@@H]2CCC[N@@+]3(C)CCCC[C@@H]23)cc1 ZINC000245296037 571096791 /nfs/dbraw/zinc/09/67/91/571096791.db2.gz JSAHWRWJVNYPMA-IEIRFRATSA-N 1 0 360.518 4.287 50 5 biogenic FIBARO O=[N+]([O-])c1ccccc1CN1CC[NH+](Cc2ccc3ccccc3c2)CC1 ZINC000004724333 204158680 /nfs/dbraw/zinc/15/86/80/204158680.db2.gz CGNKPCLUWSNJCD-UHFFFAOYSA-N 1 0 361.445 4.066 50 5 FIBARO C[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000005603716 204216862 /nfs/dbraw/zinc/21/68/62/204216862.db2.gz NQILPIQPLYPTRC-GUYCJALGSA-N 1 0 374.466 4.003 50 5 FIBARO O=[N+]([O-])c1ccc(NC[C@@H](c2ccco2)[NH+]2CCCC2)c(C(F)(F)F)c1 ZINC000048260951 205155070 /nfs/dbraw/zinc/15/50/70/205155070.db2.gz KPOFEOZYLWJJRA-HNNXBMFYSA-N 1 0 369.343 4.456 50 5 FIBARO CC(C)[C@@H]([NH2+]Cc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(F)cc1 ZINC000057503889 205241661 /nfs/dbraw/zinc/24/16/61/205241661.db2.gz QFXPFBMOGFGVOX-GOSISDBHSA-N 1 0 360.385 4.087 50 5 FIBARO CC[N@+]1(C)CC[C@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)c1ccc(F)cc1 ZINC000239415424 523632845 /nfs/dbraw/zinc/63/28/45/523632845.db2.gz UKTJWLZFSWIRMU-QYXIYQDXSA-N 1 0 353.461 4.117 50 5 FIBARO O=[N+]([O-])c1c(Cl)nc(-c2ccc(C[NH+]3CCCCC3)cc2)nc1Cl ZINC000072233825 570536173 /nfs/dbraw/zinc/53/61/73/570536173.db2.gz NZWFUDYFFWQTCN-UHFFFAOYSA-N 1 0 367.236 4.345 50 5 FIBARO O=C(c1cc2ccccc2c2cccnc12)N1CC[NH+](C2CCCC2)CC1 ZINC000049652770 570965580 /nfs/dbraw/zinc/96/55/80/570965580.db2.gz SEZWWOOJXIJXTM-UHFFFAOYSA-N 1 0 359.473 4.088 50 5 FIBARO Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(CC[N@H+]2CCCC[C@@H]2C)CC1 ZINC000084177535 571077063 /nfs/dbraw/zinc/07/70/63/571077063.db2.gz BYAWLZCLGBUDRB-KRWDZBQOSA-N 1 0 373.497 4.020 50 5 FIBARO C[N@+]1(CCCC(=O)c2ccc3c(c2)OCCO3)CC[C@@H](c2ccccc2)C1 ZINC000245257389 571120795 /nfs/dbraw/zinc/12/07/95/571120795.db2.gz ZGCCWLQRVUYKHK-YKSBVNFPSA-N 1 0 366.481 4.055 50 5 FIBARO CS[C@H]1CCC[C@H]([NH2+]Cc2ccc(Br)c([N+](=O)[O-])c2)C1 ZINC000117393994 571140752 /nfs/dbraw/zinc/14/07/52/571140752.db2.gz PMEJHDPAIAHGNR-RYUDHWBXSA-N 1 0 359.289 4.121 50 5 FIBARO Cc1ccc(C(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000001111484 219371291 /nfs/dbraw/zinc/37/12/91/219371291.db2.gz BNYKBELGYWXMSJ-UHFFFAOYSA-N 1 0 353.422 4.141 50 5 FIBARO Cc1cc(OCC[NH+]2CCC(Cc3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000004832860 204167484 /nfs/dbraw/zinc/16/74/84/204167484.db2.gz FMBVMBZAESFWFX-UHFFFAOYSA-N 1 0 354.450 4.237 50 5 FIBARO C[C@@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)[NH+]1CCCC1 ZINC000005603720 204217322 /nfs/dbraw/zinc/21/73/22/204217322.db2.gz NQILPIQPLYPTRC-CXAGYDPISA-N 1 0 374.466 4.003 50 5 FIBARO CCC[C@H](C)[NH2+][C@@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000007780408 204306640 /nfs/dbraw/zinc/30/66/40/204306640.db2.gz LFPFIMWZTKGTKF-HNAYVOBHSA-N 1 0 355.438 4.361 50 5 FIBARO CC1CC[NH+](Cc2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000047402081 206079472 /nfs/dbraw/zinc/07/94/72/206079472.db2.gz CVSBPNNTCDXNKP-UHFFFAOYSA-N 1 0 367.449 4.008 50 5 FIBARO C[C@H]([NH2+][C@H](c1ccccc1)C1CC1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012673279 571043187 /nfs/dbraw/zinc/04/31/87/571043187.db2.gz JWTIOSNMPJDLQD-KPZWWZAWSA-N 1 0 373.840 4.316 50 5 FIBARO O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(C[NH+]2CCCCC2)cc1 ZINC000004815469 204165129 /nfs/dbraw/zinc/16/51/29/204165129.db2.gz IVVWQRWRPRYYEM-FMIVXFBMSA-N 1 0 365.433 4.233 50 5 FIBARO Cc1c(NC(=O)CC[N@@H+]2CCC[C@@H]2c2cccs2)cccc1[N+](=O)[O-] ZINC000026231541 204848253 /nfs/dbraw/zinc/84/82/53/204848253.db2.gz VOYKQRSFHICTSU-MRXNPFEDSA-N 1 0 359.451 4.130 50 5 FIBARO O=[N+]([O-])c1cccc(-c2ccc(C[NH+]3CCN(c4ccccc4)CC3)o2)c1 ZINC000004980415 132825648 /nfs/dbraw/zinc/82/56/48/132825648.db2.gz BMOIQSIAAWNCHF-UHFFFAOYSA-N 1 0 363.417 4.177 50 5 FIBARO C[N@+]12CCCC[C@H]1[C@@H](COC(=O)C1(c3ccccc3)CCCC1)CCC2 ZINC000239433508 525357119 /nfs/dbraw/zinc/35/71/19/525357119.db2.gz XUNGHYMVYCTHPS-NHCICSSKSA-N 1 0 356.530 4.451 50 5 FIBARO Cc1ccc(C[N@H+]2CC[C@H](CN(C)[C@@H](C)c3cccc([N+](=O)[O-])c3)C2)s1 ZINC000328593476 571323635 /nfs/dbraw/zinc/32/36/35/571323635.db2.gz AOUWOKICYYNHKK-DLBZAZTESA-N 1 0 373.522 4.480 50 5 FIBARO COc1ccc(C2(C[NH2+]Cc3ccc([N+](=O)[O-])cc3)CCCC2)cc1OC ZINC000020790795 571331711 /nfs/dbraw/zinc/33/17/11/571331711.db2.gz MNFCXZIRMYHULN-UHFFFAOYSA-N 1 0 370.449 4.214 50 5 FIBARO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccccc3F)o2)cc1 ZINC000007365262 204295930 /nfs/dbraw/zinc/29/59/30/204295930.db2.gz PZVVVWYXCMSZPM-UHFFFAOYSA-N 1 0 355.369 4.196 50 5 FIBARO CC(C)COc1ccc(C(=O)OC[C@H]2CCC[N@@+]3(C)CCCC[C@@H]23)cc1 ZINC000252460994 519762674 /nfs/dbraw/zinc/76/26/74/519762674.db2.gz JSAHWRWJVNYPMA-UNWVZKJWSA-N 1 0 360.518 4.287 50 5 biogenic FIBARO CS[C@@H]1CCC[C@@H]([NH2+]Cc2ccc(Br)c([N+](=O)[O-])c2)C1 ZINC000117393996 571140648 /nfs/dbraw/zinc/14/06/48/571140648.db2.gz PMEJHDPAIAHGNR-VXGBXAGGSA-N 1 0 359.289 4.121 50 5 FIBARO Cc1n(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2[n+]1Cc1ccccc1 ZINC000001229607 571172481 /nfs/dbraw/zinc/17/24/81/571172481.db2.gz OVSYKFCQMJMQHP-UHFFFAOYSA-N 1 0 358.421 4.242 50 5 FIBARO C[C@H](Cc1ccccc1[N+](=O)[O-])[C@H](C)[NH2+][C@H]1CCO[C@H]1c1ccccc1 ZINC000252523270 571282495 /nfs/dbraw/zinc/28/24/95/571282495.db2.gz CFPOJLGOGLPIRB-DFPKUZHUSA-N 1 0 354.450 4.282 50 5 FIBARO CCCCOCc1ccc2oc(C(=O)O[C@@H](C)CC[N+](C)(C)C)cc2c1 ZINC000002295540 209395117 /nfs/dbraw/zinc/39/51/17/209395117.db2.gz GFMSFGVIHICQKY-INIZCTEOSA-N 1 0 362.490 4.391 50 5 FIBARO COc1ccc([C@@H]2OC[C@H](C[N+]3(Cc4ccccc4)CCCCC3)O2)cc1 ZINC000001306224 209388254 /nfs/dbraw/zinc/38/82/54/209388254.db2.gz PFTZAIRXBHPFGC-XZOQPEGZSA-N 1 0 368.497 4.310 50 5 FIBARO CC[N+](C)(CC)CCOC(=O)c1cc2cc(COCC(C)C)ccc2o1 ZINC000001784073 206896564 /nfs/dbraw/zinc/89/65/64/206896564.db2.gz UAWBHGSUDLHRNY-UHFFFAOYSA-N 1 0 362.490 4.249 50 5 FIBARO COC(=O)c1cccc(/C=C/C2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)c1 ZINC000004200117 207007378 /nfs/dbraw/zinc/00/73/78/207007378.db2.gz UPDAYRHLODVNMO-DHZHZOJOSA-N 1 0 365.409 4.101 50 5 FIBARO CC[NH+](CC)Cc1cccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1 ZINC000036748403 208172429 /nfs/dbraw/zinc/17/24/29/208172429.db2.gz OSRDQXOUOCXOHS-UHFFFAOYSA-N 1 0 361.829 4.342 50 5 FIBARO O=[N+]([O-])c1ccc(-c2ccc(C[NH+]3CCN(c4ccccc4)CC3)o2)cc1 ZINC000004980209 132825556 /nfs/dbraw/zinc/82/55/56/132825556.db2.gz QFAJUWFQSSWZCY-UHFFFAOYSA-N 1 0 363.417 4.177 50 5 FIBARO CC(C)COc1ccc(C(=O)OC[C@H]2CCC[N@+]3(C)CCCC[C@H]23)cc1 ZINC000252460992 519762690 /nfs/dbraw/zinc/76/26/90/519762690.db2.gz JSAHWRWJVNYPMA-LSWJPFSZSA-N 1 0 360.518 4.287 50 5 biogenic FIBARO CC[N@+]1(C)CC[C@@H]2[C@H](C1)c1cc(C)ccc1N2C(=O)c1ccc(F)cc1 ZINC000239415421 523634171 /nfs/dbraw/zinc/63/41/71/523634171.db2.gz UKTJWLZFSWIRMU-DZRGJMJISA-N 1 0 353.461 4.117 50 5 FIBARO COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4cc3c2cc1OC ZINC000000625876 560178482 /nfs/dbraw/zinc/17/84/82/560178482.db2.gz GOEJQGGEIVSVOK-UHFFFAOYSA-N 1 0 364.421 4.075 50 5 biogenic,in-vitro FIBARO CC(C)(C)c1cc(CCC(=O)OCC[N+](C)(C)C)cc(C(C)(C)C)c1O ZINC000001787197 571193418 /nfs/dbraw/zinc/19/34/18/571193418.db2.gz NUGULMFDUCMPKE-UHFFFAOYSA-O 1 0 364.550 4.169 50 5 FIBARO Cn1cc([C@@H](O)C[NH2+]Cc2c3ccccc3c(Cl)c3ccccc32)cn1 ZINC000170642694 571279691 /nfs/dbraw/zinc/27/96/91/571279691.db2.gz OVQHHFBSNFHGKF-FQEVSTJZSA-N 1 0 365.864 4.203 50 5 FIBARO C[N@+]12CCCC[C@@H]1[C@H](COC(=O)C1(c3ccccc3)CCCC1)CCC2 ZINC000239433509 525357517 /nfs/dbraw/zinc/35/75/17/525357517.db2.gz XUNGHYMVYCTHPS-XZDHIHRUSA-N 1 0 356.530 4.451 50 5 FIBARO C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)C2 ZINC000252462874 525358318 /nfs/dbraw/zinc/35/83/18/525358318.db2.gz WYWQCKGEIUFJRD-AERCQKQUSA-N 1 0 350.482 4.132 50 5 biogenic FIBARO C[N@+]12CCCC[C@@H]1[C@@H](COC(=O)C1(c3ccccc3)CCCC1)CCC2 ZINC000239433511 525358412 /nfs/dbraw/zinc/35/84/12/525358412.db2.gz XUNGHYMVYCTHPS-ZILOHOTNSA-N 1 0 356.530 4.451 50 5 FIBARO CCOC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc1-2 ZINC000003877659 570569649 /nfs/dbraw/zinc/56/96/49/570569649.db2.gz IRQSCQHDFUYVFP-UHFFFAOYSA-N 1 0 358.397 4.443 50 5 FIBARO O=[N+]([O-])c1ccccc1-c1ccc(C[NH+]2CCN(c3ccccc3)CC2)o1 ZINC000004980287 570569600 /nfs/dbraw/zinc/56/96/00/570569600.db2.gz GCNGMWCBANDJFD-UHFFFAOYSA-N 1 0 363.417 4.177 50 5 FIBARO CC(C)COc1ccc(C(=O)OC[C@@H]2CCC[N@+]3(C)CCCC[C@@H]23)cc1 ZINC000245296039 571096801 /nfs/dbraw/zinc/09/68/01/571096801.db2.gz JSAHWRWJVNYPMA-RRPUWOKSSA-N 1 0 360.518 4.287 50 5 biogenic FIBARO CC[C@H](C)[NH2+][C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003280667 571178690 /nfs/dbraw/zinc/17/86/90/571178690.db2.gz BPZGPBZJIOIAGD-YVEFUNNKSA-N 1 0 361.829 4.316 50 5 FIBARO C[N@H+](CCCNc1ccc([N+](=O)[O-])c2cnccc12)Cc1ccccc1 ZINC000012635698 571322554 /nfs/dbraw/zinc/32/25/54/571322554.db2.gz JDQCDUQYZLPWIA-UHFFFAOYSA-N 1 0 350.422 4.077 50 5 FIBARO C[C@@H]([NH2+]Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1 ZINC000057347281 571342540 /nfs/dbraw/zinc/34/25/40/571342540.db2.gz IDIRTSFNUQERHA-CYBMUJFWSA-N 1 0 356.813 4.285 50 5 FIBARO O=C(O[C@@H]1CCCCC[C@H]1C[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000004566648 207029559 /nfs/dbraw/zinc/02/95/59/207029559.db2.gz YAJGCPFGWLSEBN-PKOBYXMFSA-N 1 0 360.454 4.186 50 5 FIBARO O=[N+]([O-])c1ccc(NC[C@H](c2ccco2)[NH+]2CCCC2)c(C(F)(F)F)c1 ZINC000048260949 208393199 /nfs/dbraw/zinc/39/31/99/208393199.db2.gz KPOFEOZYLWJJRA-OAHLLOKOSA-N 1 0 369.343 4.456 50 5 FIBARO C[N@+]12CCCC[C@H]1[C@H](COC(=O)C1(c3ccccc3)CCCC1)CCC2 ZINC000239433510 525358362 /nfs/dbraw/zinc/35/83/62/525358362.db2.gz XUNGHYMVYCTHPS-ZCVJKFOLSA-N 1 0 356.530 4.451 50 5 FIBARO C[N@H+](CCOc1cccc([N+](=O)[O-])c1)Cc1ccccc1C(F)(F)F ZINC000058933135 571204315 /nfs/dbraw/zinc/20/43/15/571204315.db2.gz MBIQCGRFKJROAS-UHFFFAOYSA-N 1 0 354.328 4.124 50 5 FIBARO CCCC[NH2+][C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003281930 571346637 /nfs/dbraw/zinc/34/66/37/571346637.db2.gz RFDWYAKVNUVIPZ-QGZVFWFLSA-N 1 0 361.829 4.318 50 5 FIBARO CC[C@H](C)[NH2+][C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003280664 206965167 /nfs/dbraw/zinc/96/51/67/206965167.db2.gz BPZGPBZJIOIAGD-SJCJKPOMSA-N 1 0 361.829 4.316 50 5 FIBARO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1ccc(C(=O)N2CCCC2)cc1 ZINC000024864664 568195253 /nfs/dbraw/zinc/19/52/53/568195253.db2.gz YUWLIYULAGYIOU-MRXNPFEDSA-N 1 0 367.449 4.024 50 5 FIBARO CC(C)COc1ccc(C(=O)OC[C@@H]2CCC[N@@+]3(C)CCCC[C@H]23)cc1 ZINC000245296043 206787957 /nfs/dbraw/zinc/78/79/57/206787957.db2.gz JSAHWRWJVNYPMA-XKCSPQBFSA-N 1 0 360.518 4.287 50 5 biogenic FIBARO C[NH+](C)[C@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 ZINC000006247447 207134117 /nfs/dbraw/zinc/13/41/17/207134117.db2.gz UFLFXZFPLGJCGH-MRXNPFEDSA-N 1 0 353.344 4.328 50 5 FIBARO O=[N+]([O-])c1cccc(-c2noc(C[N@@H+]3CCC[C@@H]3C3CCCCC3)n2)c1 ZINC000040153655 208238456 /nfs/dbraw/zinc/23/84/56/208238456.db2.gz QUDCHYULYUIWEH-QGZVFWFLSA-N 1 0 356.426 4.190 50 5 FIBARO O=[N+]([O-])c1cccc(-c2noc(C[N@@H+]3CCC[C@H]3C3CCCCC3)n2)c1 ZINC000040153656 208238660 /nfs/dbraw/zinc/23/86/60/208238660.db2.gz QUDCHYULYUIWEH-KRWDZBQOSA-N 1 0 356.426 4.190 50 5 FIBARO CC(C)COc1ccc(C(=O)OC[C@H]2CCC[N@@+]3(C)CCCC[C@H]23)cc1 ZINC000252460991 519762704 /nfs/dbraw/zinc/76/27/04/519762704.db2.gz JSAHWRWJVNYPMA-KJXAQDMKSA-N 1 0 360.518 4.287 50 5 biogenic FIBARO C/C=C1/C[N@+]2(CCC)CC[C@@]34c5cccc(O)c5NC3=C(C=O)[C@H]1C[C@@H]42 ZINC000524730892 571258556 /nfs/dbraw/zinc/25/85/56/571258556.db2.gz BDPFMCBRYUSSOJ-YIEQFXOHSA-O 1 0 351.470 4.137 50 5 biogenic FIBARO O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(C[NH+]3CCCCC3)cc2)c1 ZINC000001118489 219373401 /nfs/dbraw/zinc/37/34/01/219373401.db2.gz DVVMKTFVPCZPAQ-UHFFFAOYSA-N 1 0 370.478 4.390 50 5 FIBARO C[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)[NH+]1CCCC1 ZINC000005603719 207108108 /nfs/dbraw/zinc/10/81/08/207108108.db2.gz NQILPIQPLYPTRC-SUMWQHHRSA-N 1 0 374.466 4.003 50 5 FIBARO C[NH+](C)[C@@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 ZINC000006247446 207134269 /nfs/dbraw/zinc/13/42/69/207134269.db2.gz UFLFXZFPLGJCGH-INIZCTEOSA-N 1 0 353.344 4.328 50 5 FIBARO C[N@@+]1(CCCC(=O)c2ccc3c(c2)OCCO3)CC[C@@H](c2ccccc2)C1 ZINC000245257387 571120812 /nfs/dbraw/zinc/12/08/12/571120812.db2.gz ZGCCWLQRVUYKHK-HYBUGGRVSA-N 1 0 366.481 4.055 50 5 FIBARO CCCC[NH2+][C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003281929 571346624 /nfs/dbraw/zinc/34/66/24/571346624.db2.gz RFDWYAKVNUVIPZ-KRWDZBQOSA-N 1 0 361.829 4.318 50 5 FIBARO C[N@+]1(CCCC(=O)c2ccc3c(c2)OCCO3)CC[C@H](c2ccccc2)C1 ZINC000245257388 571120833 /nfs/dbraw/zinc/12/08/33/571120833.db2.gz ZGCCWLQRVUYKHK-RDPSFJRHSA-N 1 0 366.481 4.055 50 5 FIBARO C[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H]1CCCc2ccccc21 ZINC000018935272 571124640 /nfs/dbraw/zinc/12/46/40/571124640.db2.gz IEUQQTWIFDEDLS-GOSISDBHSA-N 1 0 373.840 4.196 50 5 FIBARO O=C(C[NH2+]Cc1cccc2ccccc21)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000052537464 571146212 /nfs/dbraw/zinc/14/62/12/571146212.db2.gz HYDVYFQKWXUCGJ-UHFFFAOYSA-N 1 0 369.808 4.130 50 5 FIBARO Cc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@@H+]1CCC[C@H]1c1cccs1 ZINC000026231501 571160361 /nfs/dbraw/zinc/16/03/61/571160361.db2.gz KUCHGTSJBKKLCJ-INIZCTEOSA-N 1 0 359.451 4.130 50 5 FIBARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2Sc1ccccc1[N+](=O)[O-] ZINC000003178625 571345245 /nfs/dbraw/zinc/34/52/45/571345245.db2.gz PWZDIKWSVYKPKO-RDJZCZTQSA-N 1 0 355.463 4.218 50 5 FIBARO C[C@@H]1CCC[N@H+](Cc2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)C1 ZINC000046934296 208371663 /nfs/dbraw/zinc/37/16/63/208371663.db2.gz DSTGFHCJPITZCO-MRXNPFEDSA-N 1 0 367.449 4.008 50 5 FIBARO O=[N+]([O-])c1ccc(N2CC[NH+](C3CCC(c4ccccc4)CC3)CC2)cc1 ZINC000004007874 132386191 /nfs/dbraw/zinc/38/61/91/132386191.db2.gz HGHZOEBXPAATOC-UHFFFAOYSA-N 1 0 365.477 4.443 50 5 FIBARO C[N@+]1(Cc2cc3c(cc2Cl)OCO3)CCc2[nH]c3ccccc3c2C1 ZINC000253389779 525358187 /nfs/dbraw/zinc/35/81/87/525358187.db2.gz CUTVRWJYIZPKLM-HSZRJFAPSA-N 1 0 355.845 4.253 50 5 biogenic FIBARO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1ccc(C(=O)N2CCCC2)cc1 ZINC000024864669 568195260 /nfs/dbraw/zinc/19/52/60/568195260.db2.gz YUWLIYULAGYIOU-INIZCTEOSA-N 1 0 367.449 4.024 50 5 FIBARO [NH2+]=C1Nc2nc3ccccc3n2[C@H](c2c3ccccc3cc3ccccc32)N1 ZINC000013282082 570775909 /nfs/dbraw/zinc/77/59/09/570775909.db2.gz PGTUCPMBTWOZGA-OAQYLSRUSA-N 1 0 363.424 4.439 50 5 FIBARO C[C@H]([NH2+][C@@H](c1ccccc1)C1CC1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012673263 571043166 /nfs/dbraw/zinc/04/31/66/571043166.db2.gz JWTIOSNMPJDLQD-SGTLLEGYSA-N 1 0 373.840 4.316 50 5 FIBARO O=[n+]1c2ccccc2n(O)c2cc3[nH]c(-c4ccc(Cl)cc4)nc3cc21 ZINC000033574237 571308440 /nfs/dbraw/zinc/30/84/40/571308440.db2.gz XNELDSQOCLFQAP-UHFFFAOYSA-N 1 0 363.784 4.143 50 5 FIBARO C[C@@H]([NH2+]Cc1cccc(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000057733389 571345170 /nfs/dbraw/zinc/34/51/70/571345170.db2.gz MXFUGKOQWHERSP-SNVBAGLBSA-N 1 0 368.220 4.018 50 5 FIBARO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012773616 220028011 /nfs/dbraw/zinc/02/80/11/220028011.db2.gz LIWGNHCKFQIHGI-OAHLLOKOSA-N 1 0 365.355 4.300 50 5 FIBARO O=C(Nc1ccc(C[NH+]2CCCCC2)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000005041891 570578679 /nfs/dbraw/zinc/57/86/79/570578679.db2.gz YGHMEYVRNVUWHM-UHFFFAOYSA-N 1 0 354.410 4.225 50 5 FIBARO CC(C)(C)[C@H]([NH2+]Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1)c1cccs1 ZINC000048340535 570947955 /nfs/dbraw/zinc/94/79/55/570947955.db2.gz ZOMJOIZHCPDGDT-MRXNPFEDSA-N 1 0 371.466 4.249 50 5 FIBARO C[C@H]([NH2+]Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCCO2 ZINC000075800567 571214375 /nfs/dbraw/zinc/21/43/75/571214375.db2.gz NVSUAZGQGZESER-LBPRGKRZSA-N 1 0 362.813 4.260 50 5 FIBARO CCC[C@@H](C)[NH2+][C@@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000007780407 571288721 /nfs/dbraw/zinc/28/87/21/571288721.db2.gz LFPFIMWZTKGTKF-DNVCBOLYSA-N 1 0 355.438 4.361 50 5 FIBARO COc1ccc([C@H]2OC[C@H](C[N+]3(Cc4ccccc4)CCCCC3)O2)cc1 ZINC000001306223 219393720 /nfs/dbraw/zinc/39/37/20/219393720.db2.gz PFTZAIRXBHPFGC-GOTSBHOMSA-N 1 0 368.497 4.310 50 5 FIBARO CC1(C)CNC(SCc2cc(=O)oc3ccc4ccccc4c23)=[NH+]C1 ZINC000013042283 211023153 /nfs/dbraw/zinc/02/31/53/211023153.db2.gz DYLPJZWSEAZSPJ-UHFFFAOYSA-N 1 0 352.459 4.165 50 5 FIBARO O=[N+]([O-])c1ccc(NC[C@H](c2ccco2)[NH+]2CCCCC2)c2ncccc12 ZINC000029873806 571343698 /nfs/dbraw/zinc/34/36/98/571343698.db2.gz REOXSPKDDZPZOR-GOSISDBHSA-N 1 0 366.421 4.375 50 5 FIBARO CC(C)[C@H]([NH2+]Cc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(F)cc1 ZINC000057503884 571343933 /nfs/dbraw/zinc/34/39/33/571343933.db2.gz QFXPFBMOGFGVOX-SFHVURJKSA-N 1 0 360.385 4.087 50 5 FIBARO C[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@H]1CCCc2ccccc21 ZINC000018935273 220233803 /nfs/dbraw/zinc/23/38/03/220233803.db2.gz IEUQQTWIFDEDLS-SFHVURJKSA-N 1 0 373.840 4.196 50 5 FIBARO CC[N+](C)(CC)CCSCCOC(=O)c1oc2ccccc2c1C ZINC000001820296 210371422 /nfs/dbraw/zinc/37/14/22/210371422.db2.gz LBGOSZJBCWHGNP-UHFFFAOYSA-N 1 0 350.504 4.118 50 5 FIBARO CC[N@+]1(C)CC[C@@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)c1ccc(F)cc1 ZINC000239415423 523632137 /nfs/dbraw/zinc/63/21/37/523632137.db2.gz UKTJWLZFSWIRMU-PIBDYAPNSA-N 1 0 353.461 4.117 50 5 FIBARO O=C(O[C@@H]1CCCCC[C@@H]1C[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000004566646 570835938 /nfs/dbraw/zinc/83/59/38/570835938.db2.gz YAJGCPFGWLSEBN-IEBWSBKVSA-N 1 0 360.454 4.186 50 5 FIBARO C[C@@H](NCc1cc2c(cc1[N+](=O)[O-])OCO2)c1cccc(C(F)(F)F)c1 ZINC000058138966 571348541 /nfs/dbraw/zinc/34/85/41/571348541.db2.gz SMWYVBFWQOSAKI-SNVBAGLBSA-N 1 0 368.311 4.193 50 5 FIBARO CC(C)COc1ccc(C(=O)OC[C@@H]2CCC[N@+]3(C)CCCC[C@H]23)cc1 ZINC000245296041 210211146 /nfs/dbraw/zinc/21/11/46/210211146.db2.gz JSAHWRWJVNYPMA-WPYKKVEZSA-N 1 0 360.518 4.287 50 5 biogenic FIBARO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012773621 220028321 /nfs/dbraw/zinc/02/83/21/220028321.db2.gz LIWGNHCKFQIHGI-HNNXBMFYSA-N 1 0 365.355 4.300 50 5 FIBARO O=[N+]([O-])c1ccc(-c2ccc(CN3CCC([NH+]4CCCCC4)CC3)o2)cc1 ZINC000023279910 211382834 /nfs/dbraw/zinc/38/28/34/211382834.db2.gz PWNYYHNNJFSYMU-UHFFFAOYSA-N 1 0 369.465 4.305 50 5 FIBARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@H]1N2Sc1ccccc1[N+](=O)[O-] ZINC000013136375 211026682 /nfs/dbraw/zinc/02/66/82/211026682.db2.gz PWZDIKWSVYKPKO-DOTOQJQBSA-N 1 0 355.463 4.218 50 5 FIBARO O=[N+]([O-])c1cc(CNC2CC[NH+](Cc3ccccc3)CC2)ccc1Cl ZINC000058165466 221101663 /nfs/dbraw/zinc/10/16/63/221101663.db2.gz CEBRXNQZZWRVAQ-UHFFFAOYSA-N 1 0 359.857 4.002 50 5 FIBARO O=[N+]([O-])c1ccc(NC[C@@H](c2ccco2)[NH+]2CCCCC2)c2ccncc21 ZINC000005688657 570815114 /nfs/dbraw/zinc/81/51/14/570815114.db2.gz WLYOAEVPGHSDDB-IBGZPJMESA-N 1 0 366.421 4.375 50 5 FIBARO Cn1c(-c2cccc([N+](=O)[O-])c2)c[nH+]c1NCc1c(F)cccc1Cl ZINC000004678378 571158477 /nfs/dbraw/zinc/15/84/77/571158477.db2.gz WDTUXVNSOSJOJM-UHFFFAOYSA-N 1 0 360.776 4.400 50 5 FIBARO C[C@H](Cc1ccccc1[N+](=O)[O-])[C@H](C)[NH2+][C@H]1CCO[C@@H]1c1ccccc1 ZINC000252523271 571282476 /nfs/dbraw/zinc/28/24/76/571282476.db2.gz CFPOJLGOGLPIRB-KPYYAMLLSA-N 1 0 354.450 4.282 50 5 FIBARO CCC[C@H](C)[NH2+][C@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000007780406 571288669 /nfs/dbraw/zinc/28/86/69/571288669.db2.gz LFPFIMWZTKGTKF-KXBFYZLASA-N 1 0 355.438 4.361 50 5 FIBARO CCC[C@@H](C)[NH2+][C@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000007780405 571288687 /nfs/dbraw/zinc/28/86/87/571288687.db2.gz LFPFIMWZTKGTKF-BEFAXECRSA-N 1 0 355.438 4.361 50 5 FIBARO CCCC[N@H+](Cc1ccccc1)Cc1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000055291997 571321944 /nfs/dbraw/zinc/32/19/44/571321944.db2.gz KSHHHWRXCKXIDV-UHFFFAOYSA-N 1 0 358.438 4.414 50 5 FIBARO C[C@H]([NH2+]Cc1cccc(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000057733385 571345129 /nfs/dbraw/zinc/34/51/29/571345129.db2.gz MXFUGKOQWHERSP-JTQLQIEISA-N 1 0 368.220 4.018 50 5 FIBARO COc1ccc([C@@H]2OC[C@@H](C[N+]3(Cc4ccccc4)CCCCC3)O2)cc1 ZINC000001306222 219394361 /nfs/dbraw/zinc/39/43/61/219394361.db2.gz PFTZAIRXBHPFGC-DHIUTWEWSA-N 1 0 368.497 4.310 50 5 FIBARO O=c1cc(C[NH+]2CCN(c3ccccc3)CC2)c2c(ccc3ccccc32)o1 ZINC000054105964 132376133 /nfs/dbraw/zinc/37/61/33/132376133.db2.gz ZABWPWQSDAKQML-UHFFFAOYSA-N 1 0 370.452 4.268 50 5 aggregator FIBARO CC(C)COc1ccc(C(=O)OC[C@H]2CCC[N@+]3(C)CCCC[C@@H]23)cc1 ZINC000252460993 519762490 /nfs/dbraw/zinc/76/24/90/519762490.db2.gz JSAHWRWJVNYPMA-NWSQWKLXSA-N 1 0 360.518 4.287 50 5 biogenic FIBARO C[C@@H]([NH2+][C@@H](c1ccccc1)C1CC1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012673272 571043151 /nfs/dbraw/zinc/04/31/51/571043151.db2.gz JWTIOSNMPJDLQD-XIKOKIGWSA-N 1 0 373.840 4.316 50 5 FIBARO NC(=O)c1ccc(C[N@H+](Cc2ccccc2)C2CCCCC2)c([N+](=O)[O-])c1 ZINC000040151477 571086390 /nfs/dbraw/zinc/08/63/90/571086390.db2.gz HDAAXBYHYICQPK-UHFFFAOYSA-N 1 0 367.449 4.029 50 5 FIBARO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3cccc4ccccc43)CC2)c(F)c1 ZINC000084598444 571091703 /nfs/dbraw/zinc/09/17/03/571091703.db2.gz ZICPTYGDXJBKST-UHFFFAOYSA-N 1 0 365.408 4.209 50 5 FIBARO O=[N+]([O-])c1ccc(NC2CC[NH+](Cc3ccccc3)CC2)c2ccncc21 ZINC000006510819 571206421 /nfs/dbraw/zinc/20/64/21/571206421.db2.gz QEQCUOVYKQPRRZ-UHFFFAOYSA-N 1 0 362.433 4.220 50 5 FIBARO O=[N+]([O-])c1cccc(OCCCC[N@@H+]2CCCC[C@@H]2c2cccnc2)c1 ZINC000006719192 571243463 /nfs/dbraw/zinc/24/34/63/571243463.db2.gz XAGQTFBAYYCYRO-HXUWFJFHSA-N 1 0 355.438 4.376 50 5 FIBARO CC[N@H+](Cc1ccccc1)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000002782776 571340923 /nfs/dbraw/zinc/34/09/23/571340923.db2.gz IWVNKIIFCPTOSN-UHFFFAOYSA-N 1 0 353.466 4.081 50 5 FIBARO C[C@H]([NH2+]Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1 ZINC000057347275 571342533 /nfs/dbraw/zinc/34/25/33/571342533.db2.gz IDIRTSFNUQERHA-ZDUSSCGKSA-N 1 0 356.813 4.285 50 5 FIBARO O=[N+]([O-])c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1n2CC[NH+]1CCCCC1 ZINC000004311569 571357811 /nfs/dbraw/zinc/35/78/11/571357811.db2.gz RNAQAKFMXGBKTQ-UHFFFAOYSA-N 1 0 368.393 4.097 50 5 FIBARO COc1ccc([C@H]2OC[C@@H](C[N+]3(Cc4ccccc4)CCCCC3)O2)cc1 ZINC000001306221 219393703 /nfs/dbraw/zinc/39/37/03/219393703.db2.gz PFTZAIRXBHPFGC-PKTZIBPZSA-N 1 0 368.497 4.310 50 5 FIBARO COc1cc2c(cc1OC)C1(CCCC1)C[NH2+][C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000019312884 211213642 /nfs/dbraw/zinc/21/36/42/211213642.db2.gz KVEIQKZBFJMKFL-FQEVSTJZSA-N 1 0 368.433 4.116 50 5 biogenic FIBARO CC[N+]1(CCOc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCOCC1 ZINC000004566346 570596351 /nfs/dbraw/zinc/59/63/51/570596351.db2.gz OFNRTTAIOBYROE-UHFFFAOYSA-N 1 0 370.557 4.400 50 5 FIBARO Cc1cc(C(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)ccc1[N+](=O)[O-] ZINC000002841572 571341309 /nfs/dbraw/zinc/34/13/09/571341309.db2.gz DLMDDUYANFTUIJ-UHFFFAOYSA-N 1 0 353.422 4.141 50 5 FIBARO O=[N+]([O-])c1cc2c(cc1C[NH2+][C@@H](c1ccc(Cl)cc1)C1CC1)OCO2 ZINC000061028599 212024143 /nfs/dbraw/zinc/02/41/43/212024143.db2.gz YGOZOIDTXXHSJK-GOSISDBHSA-N 1 0 360.797 4.218 50 5 FIBARO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2c3ccccc3cc3ccccc32)N1 ZINC000013282083 211029215 /nfs/dbraw/zinc/02/92/15/211029215.db2.gz PGTUCPMBTWOZGA-NRFANRHFSA-N 1 0 363.424 4.439 50 5 FIBARO CC[N+](C)(CC)C[C@@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000009763898 210346396 /nfs/dbraw/zinc/34/63/96/210346396.db2.gz NYKPYMBEIJYQRW-GPUVRGFBSA-N 1 0 372.573 4.381 50 5 FIBARO Cc1ccc2nc(N3CC[N+]4(CCCC4)CC3)nc(-c3ccccc3)c2c1 ZINC000002227839 132382752 /nfs/dbraw/zinc/38/27/52/132382752.db2.gz OHULNBGSZGURFO-UHFFFAOYSA-N 1 0 359.497 4.036 50 5 FIBARO O=[N+]([O-])c1cccc(-c2c(-c3ccccc3)cnc3[n+]2CCCS3)c1 ZINC000005738599 570866915 /nfs/dbraw/zinc/86/69/15/570866915.db2.gz JJDJLVBLCFPLIC-UHFFFAOYSA-N 1 0 350.423 4.107 50 5 FIBARO CC(C)(C)[C@@H]([NH2+]Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1)c1cccs1 ZINC000048340537 570947650 /nfs/dbraw/zinc/94/76/50/570947650.db2.gz ZOMJOIZHCPDGDT-INIZCTEOSA-N 1 0 371.466 4.249 50 5 FIBARO CCOc1cc(NC2CC[NH+](Cc3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000072270470 571012974 /nfs/dbraw/zinc/01/29/74/571012974.db2.gz TYGDRGOHSLGZQU-UHFFFAOYSA-N 1 0 355.438 4.070 50 5 FIBARO CS[C@@H]1CCC[C@H]([NH2+]Cc2ccc(Br)c([N+](=O)[O-])c2)C1 ZINC000117393991 571140719 /nfs/dbraw/zinc/14/07/19/571140719.db2.gz PMEJHDPAIAHGNR-NWDGAFQWSA-N 1 0 359.289 4.121 50 5 FIBARO C[C@H](NCc1cc2c(cc1[N+](=O)[O-])OCO2)c1cccc(C(F)(F)F)c1 ZINC000058138959 571348569 /nfs/dbraw/zinc/34/85/69/571348569.db2.gz SMWYVBFWQOSAKI-JTQLQIEISA-N 1 0 368.311 4.193 50 5 FIBARO COc1cc(C[N@H+](C)Cc2cccc3ccccc32)c([N+](=O)[O-])cc1OC ZINC000023279914 211381061 /nfs/dbraw/zinc/38/10/61/211381061.db2.gz LGOSFVKRHRDKKZ-UHFFFAOYSA-N 1 0 366.417 4.397 50 5 FIBARO CCOC(=O)c1ccc2[nH+]c(C)cc(Nc3cccc([N+](=O)[O-])c3)c2c1 ZINC000000952840 210294967 /nfs/dbraw/zinc/29/49/67/210294967.db2.gz DBRJUHNHBARXEX-UHFFFAOYSA-N 1 0 351.362 4.372 50 5 FIBARO O=[N+]([O-])c1cccc(OCCC[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000004833161 570523460 /nfs/dbraw/zinc/52/34/60/570523460.db2.gz QCKHVNJOGWFAMO-UHFFFAOYSA-N 1 0 354.450 4.318 50 5 FIBARO C[C@H]1CCC[N@H+](Cc2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)C1 ZINC000046934297 570877615 /nfs/dbraw/zinc/87/76/15/570877615.db2.gz DSTGFHCJPITZCO-INIZCTEOSA-N 1 0 367.449 4.008 50 5 FIBARO Cc1c(NC(=O)CC[NH2+]C(C)(C)CCc2ccccc2)cccc1[N+](=O)[O-] ZINC000072311972 571079551 /nfs/dbraw/zinc/07/95/51/571079551.db2.gz BPEHWQPBJLGYQH-UHFFFAOYSA-N 1 0 369.465 4.233 50 5 FIBARO Cn1cc([C@H](O)C[NH2+]Cc2c3ccccc3c(Cl)c3ccccc32)cn1 ZINC000170642692 571279675 /nfs/dbraw/zinc/27/96/75/571279675.db2.gz OVQHHFBSNFHGKF-HXUWFJFHSA-N 1 0 365.864 4.203 50 5 FIBARO C[C@H](Cc1ccccc1[N+](=O)[O-])[C@H](C)[NH2+][C@@H]1CCO[C@H]1c1ccccc1 ZINC000252523272 571282500 /nfs/dbraw/zinc/28/25/00/571282500.db2.gz CFPOJLGOGLPIRB-ZEVBXJOLSA-N 1 0 354.450 4.282 50 5 FIBARO Cc1cccn2cc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc12 ZINC000008833834 571320868 /nfs/dbraw/zinc/32/08/68/571320868.db2.gz BYAOQJOQLQSRMD-UHFFFAOYSA-N 1 0 372.384 4.470 50 5 FIBARO CN(c1ccccc1)c1ccc(C[NH2+]CCc2ccc[nH]2)cc1[N+](=O)[O-] ZINC000095467779 571330587 /nfs/dbraw/zinc/33/05/87/571330587.db2.gz NCCMIVDVGSQFTL-UHFFFAOYSA-N 1 0 350.422 4.023 50 5 FIBARO O=[N+]([O-])c1cccc(OCCCC[N@@H+]2CCCC[C@H]2c2cccnc2)c1 ZINC000006719193 571243466 /nfs/dbraw/zinc/24/34/66/571243466.db2.gz XAGQTFBAYYCYRO-FQEVSTJZSA-N 1 0 355.438 4.376 50 5 biogenic FIBARO CC[C@@H](C)[NH2+][C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003280662 571346534 /nfs/dbraw/zinc/34/65/34/571346534.db2.gz BPZGPBZJIOIAGD-PXAZEXFGSA-N 1 0 361.829 4.316 50 5 FIBARO COc1cc2ccc3c(CC[NH+](C)C)cc(OC)c(OC)c3c2cc1OC ZINC000000840899 219328859 /nfs/dbraw/zinc/32/88/59/219328859.db2.gz IYAWRUZJOPTSGN-UHFFFAOYSA-N 1 0 369.461 4.132 50 5 biogenic FIBARO O=[N+]([O-])c1ccc(CN2CC[NH+](Cc3cccc4ccccc43)CC2)cc1 ZINC000001189281 219387157 /nfs/dbraw/zinc/38/71/57/219387157.db2.gz QXCXMTLODQAZPC-UHFFFAOYSA-N 1 0 361.445 4.066 50 5 FIBARO Cc1c(C(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)cccc1[N+](=O)[O-] ZINC000016250158 220180933 /nfs/dbraw/zinc/18/09/33/220180933.db2.gz WBHXVFCVVDJWIU-UHFFFAOYSA-N 1 0 353.422 4.141 50 5 FIBARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@H]1N2Sc1ccccc1[N+](=O)[O-] ZINC000104087492 222349691 /nfs/dbraw/zinc/34/96/91/222349691.db2.gz PWZDIKWSVYKPKO-NVXWUHKLSA-N 1 0 355.463 4.218 50 5 FIBARO C[NH+](C)[C@@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccs1 ZINC000036226941 571245360 /nfs/dbraw/zinc/24/53/60/571245360.db2.gz GPVMVWQRLJNYOU-ZDUSSCGKSA-N 1 0 359.373 4.390 50 5 FIBARO O=[N+]([O-])c1ccccc1N1CC[NH+](Cc2csc3ccccc23)CC1 ZINC000028620161 571340118 /nfs/dbraw/zinc/34/01/18/571340118.db2.gz ROOSQVIDLMUHMM-UHFFFAOYSA-N 1 0 353.447 4.132 50 5 FIBARO Cc1ccc(C[N@H+]2CC[C@@H](CN(C)[C@H](C)c3cccc([N+](=O)[O-])c3)C2)s1 ZINC000328593479 533940530 /nfs/dbraw/zinc/94/05/30/533940530.db2.gz AOUWOKICYYNHKK-SJORKVTESA-N 1 0 373.522 4.480 50 5 FIBARO C[N@@+]1(CCCC(=O)c2ccc3c(c2)OCCO3)CC[C@H](c2ccccc2)C1 ZINC000245257386 571120768 /nfs/dbraw/zinc/12/07/68/571120768.db2.gz ZGCCWLQRVUYKHK-GBXCKJPGSA-N 1 0 366.481 4.055 50 5 FIBARO COc1cc(C[NH+]2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])cc1OC ZINC000001227439 219391089 /nfs/dbraw/zinc/39/10/89/219391089.db2.gz VERRLRRGCGPLBB-UHFFFAOYSA-N 1 0 370.449 4.067 50 5 FIBARO Cc1ccc(C[N@H+]2CC[C@H](CN(C)[C@H](C)c3cccc([N+](=O)[O-])c3)C2)s1 ZINC000328593477 533949669 /nfs/dbraw/zinc/94/96/69/533949669.db2.gz AOUWOKICYYNHKK-IAGOWNOFSA-N 1 0 373.522 4.480 50 5 FIBARO C[NH+](C)Cc1ccc(-c2ccccc2CNc2ncccc2[N+](=O)[O-])cc1 ZINC000024208797 570624503 /nfs/dbraw/zinc/62/45/03/570624503.db2.gz MCGICRLRLGJFRZ-UHFFFAOYSA-N 1 0 362.433 4.331 50 5 FIBARO CS[C@H]1CCC[C@@H]([NH2+]Cc2ccc(Br)c([N+](=O)[O-])c2)C1 ZINC000117393999 571140742 /nfs/dbraw/zinc/14/07/42/571140742.db2.gz PMEJHDPAIAHGNR-NEPJUHHUSA-N 1 0 359.289 4.121 50 5 FIBARO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccc(F)cc3)o2)cc1 ZINC000007365264 571264803 /nfs/dbraw/zinc/26/48/03/571264803.db2.gz WTQRFNXQIWJMBS-UHFFFAOYSA-N 1 0 355.369 4.196 50 5 FIBARO O=[N+]([O-])c1cc(Cl)ccc1N1CCC[N@H+](Cc2cccs2)CC1 ZINC000089800010 571273364 /nfs/dbraw/zinc/27/33/64/571273364.db2.gz WBNBKVRFBPQQSV-UHFFFAOYSA-N 1 0 351.859 4.022 50 5 FIBARO CCCCOCc1ccc2oc(C(=O)O[C@H](C)CC[N+](C)(C)C)cc2c1 ZINC000002295541 571316284 /nfs/dbraw/zinc/31/62/84/571316284.db2.gz GFMSFGVIHICQKY-MRXNPFEDSA-N 1 0 362.490 4.391 50 5 FIBARO CC[C@@H](C)[NH2+][C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003280666 571346553 /nfs/dbraw/zinc/34/65/53/571346553.db2.gz BPZGPBZJIOIAGD-SJKOYZFVSA-N 1 0 361.829 4.316 50 5 FIBARO COc1cc2c(cc1OC)C1(CCCC1)C[NH2+][C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000019312862 220249646 /nfs/dbraw/zinc/24/96/46/220249646.db2.gz OGIKRJOSUWITTI-HXUWFJFHSA-N 1 0 368.433 4.116 50 5 FIBARO C[N@@+]1(Cc2cc3c(cc2Cl)OCO3)CCc2[nH]c3ccccc3c2C1 ZINC000253389780 525358129 /nfs/dbraw/zinc/35/81/29/525358129.db2.gz CUTVRWJYIZPKLM-QHCPKHFHSA-N 1 0 355.845 4.253 50 5 biogenic FIBARO C[N@@+]12CCCC[C@H]1[C@@H](COC(=O)Cc1cccc3ccccc31)CCC2 ZINC000253389788 525360082 /nfs/dbraw/zinc/36/00/82/525360082.db2.gz FQTGQVXSCBPNGP-SFLYRZDNSA-N 1 0 352.498 4.335 50 5 biogenic FIBARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2Sc1ccccc1[N+](=O)[O-] ZINC000005524690 570666802 /nfs/dbraw/zinc/66/68/02/570666802.db2.gz PWZDIKWSVYKPKO-WBVHZDCISA-N 1 0 355.463 4.218 50 5 FIBARO c1cnc(N2CC[NH+](Cc3c4ccccc4cc4ccccc43)CC2)nc1 ZINC000019632697 570896184 /nfs/dbraw/zinc/89/61/84/570896184.db2.gz HZMOZANCXCVXPK-UHFFFAOYSA-N 1 0 354.457 4.105 50 5 FIBARO O=[N+]([O-])c1cc2c(cc1C[NH2+][C@H](c1ccc(Cl)cc1)C1CC1)OCO2 ZINC000072276817 571033279 /nfs/dbraw/zinc/03/32/79/571033279.db2.gz YGOZOIDTXXHSJK-SFHVURJKSA-N 1 0 360.797 4.218 50 5 FIBARO CCOc1ccc(C(=O)Nc2ccc(C[NH+](CC)CC)cc2)cc1[N+](=O)[O-] ZINC000002853479 571341366 /nfs/dbraw/zinc/34/13/66/571341366.db2.gz BNNHGFONBSFLOC-UHFFFAOYSA-N 1 0 371.437 4.088 50 5 FIBARO CC[N+](C)(CC)C[C@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000009763897 219886042 /nfs/dbraw/zinc/88/60/42/219886042.db2.gz NYKPYMBEIJYQRW-GAWOJFTKSA-N 1 0 372.573 4.381 50 5 FIBARO COc1cc2c(cc1OC)C1(CCCC1)C[NH2+][C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000019312881 220249588 /nfs/dbraw/zinc/24/95/88/220249588.db2.gz KVEIQKZBFJMKFL-HXUWFJFHSA-N 1 0 368.433 4.116 50 5 biogenic FIBARO C[NH+](C)[C@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccs1 ZINC000036226943 571245414 /nfs/dbraw/zinc/24/54/14/571245414.db2.gz GPVMVWQRLJNYOU-CYBMUJFWSA-N 1 0 359.373 4.390 50 5 FIBARO CCOC(=O)c1cnc2c3ccccc3ccc2c1NCC[NH+](CC)CC ZINC000000952240 219347009 /nfs/dbraw/zinc/34/70/09/219347009.db2.gz VBZYFNCJQBAFGX-UHFFFAOYSA-N 1 0 365.477 4.318 50 5 FIBARO C[NH+](C)CCCn1c2c(c(=S)nc1-c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000000957056 219348182 /nfs/dbraw/zinc/34/81/82/219348182.db2.gz NODHLPLWXXSQKX-UHFFFAOYSA-N 1 0 372.494 4.018 50 5 FIBARO Cc1c(C[N@@H+]2CCC[C@H](c3nc4ccccc4o3)C2)cccc1[N+](=O)[O-] ZINC000048374894 221012425 /nfs/dbraw/zinc/01/24/25/221012425.db2.gz HDFFOWLVDBVSTC-INIZCTEOSA-N 1 0 351.406 4.424 50 5 FIBARO C[C@H](Cc1ccccc1[N+](=O)[O-])[C@H](C)[NH2+][C@@H]1CCO[C@@H]1c1ccccc1 ZINC000225527819 571111247 /nfs/dbraw/zinc/11/12/47/571111247.db2.gz CFPOJLGOGLPIRB-NNNWTRQLSA-N 1 0 354.450 4.282 50 5 FIBARO CC[N@H+](Cc1ccccc1)C1CCN(Cc2ccccc2[N+](=O)[O-])CC1 ZINC000002783759 571340934 /nfs/dbraw/zinc/34/09/34/571340934.db2.gz YLPLQHAUULKDDG-UHFFFAOYSA-N 1 0 353.466 4.081 50 5 FIBARO Cc1ccc([N+](=O)[O-])c(OCC[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000001064733 219362637 /nfs/dbraw/zinc/36/26/37/219362637.db2.gz FXBLCNQDCJPYSD-UHFFFAOYSA-N 1 0 354.450 4.237 50 5 FIBARO C[N+]1(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCCC1 ZINC000016975533 220200661 /nfs/dbraw/zinc/20/06/61/220200661.db2.gz NEFLNCCGYQUTMY-GAWOJFTKSA-N 1 0 370.557 4.135 50 5 FIBARO O=C(C[N@H+](C1CC1)[C@@H]1CCCc2ccccc21)Nc1ccccc1[N+](=O)[O-] ZINC000048326166 221008148 /nfs/dbraw/zinc/00/81/48/221008148.db2.gz VTOMCQRCVSESQW-LJQANCHMSA-N 1 0 365.433 4.075 50 5 FIBARO C[N@H+](CCOc1ccccc1[N+](=O)[O-])Cc1ccccc1C(F)(F)F ZINC000059375187 221126207 /nfs/dbraw/zinc/12/62/07/221126207.db2.gz BMPVRFJRHAXIIB-UHFFFAOYSA-N 1 0 354.328 4.124 50 5 FIBARO O=[N+]([O-])c1ccc(NC[C@H](c2ccco2)[NH+]2CCCCC2)c2ccncc21 ZINC000005688652 570815076 /nfs/dbraw/zinc/81/50/76/570815076.db2.gz WLYOAEVPGHSDDB-LJQANCHMSA-N 1 0 366.421 4.375 50 5 FIBARO Cc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@@H+]1CCC[C@@H]1c1cccs1 ZINC000026231498 571160154 /nfs/dbraw/zinc/16/01/54/571160154.db2.gz KUCHGTSJBKKLCJ-MRXNPFEDSA-N 1 0 359.451 4.130 50 5 FIBARO