smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[N@+]12CCc3cc4c(cc3[C@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253806509 717168793 /nfs/dbraw/zinc/16/87/93/717168793.db2.gz LXBMEFHVAVNYTC-NTKDMRAZSA-N 1 0 382.480 4.013 1 5 GIBFRO COc1cc2c3cc4c(cc3c3c(c2cc1OC)C[C@H]1CCC[N@H+]1C3)OCCO4 ZINC000073295264 222270001 /nfs/dbraw/zinc/27/00/01/222270001.db2.gz KZXPFZPLKGIQOD-CQSZACIVSA-N 1 0 391.467 4.302 1 5 GIBFRO C[N+](C)(C)c1ccc(C(=O)OCCCCn2ccc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026995643 717114103 /nfs/dbraw/zinc/11/41/03/717114103.db2.gz GTZGWCLNUTYDDT-UHFFFAOYSA-N 1 0 396.467 4.383 1 5 GIBFRO CCCC[N@+]12CCc3cc4c(cc3[C@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253665439 717167176 /nfs/dbraw/zinc/16/71/76/717167176.db2.gz CHAIWVMLWNJULV-CJFMBICVSA-N 1 0 396.507 4.403 1 5 GIBFRO C[NH+](C)CCCNC(=O)c1cc2c3cc(Cl)ccc3[nH]c2c2ncccc12 ZINC000043120386 205081661 /nfs/dbraw/zinc/08/16/61/205081661.db2.gz DVBAMQCASKBTJW-UHFFFAOYSA-N 1 0 380.879 4.204 1 5 GIBFRO CC(C)[NH+](C[C@H](O)Cn1c2ccccc2c(=O)c2cccc(Cl)c21)C(C)C ZINC000049816742 205129782 /nfs/dbraw/zinc/12/97/82/205129782.db2.gz NLHHMFUBLITWCS-INIZCTEOSA-N 1 0 386.923 4.288 1 5 GIBFRO C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ncsc1-c1cccc(Cl)c1)C2 ZINC000169331624 717155584 /nfs/dbraw/zinc/15/55/84/717155584.db2.gz ISPZZSUTWQPSOG-PRXCMETKSA-O 1 0 378.905 4.251 1 5 GIBFRO COc1ccc(C(O)(C[C@H]2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c2ccc(OC)cc2)cc1 ZINC000103233991 717146628 /nfs/dbraw/zinc/14/66/28/717146628.db2.gz NLTIZGMICXWHCL-FJPGZJACSA-N 1 0 396.551 4.347 1 5 GIBFRO COc1ccc2c3c(ccc(O)c13)c1ccc3c(c1oc2=O)[C@@H](C)[NH2+][C@H](C)C3 ZINC000095486320 291138625 /nfs/dbraw/zinc/13/86/25/291138625.db2.gz BRQBAYCSHJEJFL-VXGBXAGGSA-N 1 0 375.424 4.409 1 5 biogenic,in-vitro GIBFRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2[C@H](O)[C@H]2CCC[N@@H+]2C1 ZINC000032275474 291138630 /nfs/dbraw/zinc/13/86/30/291138630.db2.gz LAWAARLALKUFQQ-AUSIDOKSSA-N 1 0 379.456 4.030 1 5 biogenic,in-vitro GIBFRO CC[N+](C)(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c31 ZINC000043062316 205081939 /nfs/dbraw/zinc/08/19/39/205081939.db2.gz XOSNXEFQFPGDCV-UHFFFAOYSA-O 1 0 388.491 4.261 1 5 GIBFRO CC[NH+](CC)CCNc1ccc2c(ccc3c4cc5c(cc4cnc23)OCO5)n1 ZINC000049803336 205130711 /nfs/dbraw/zinc/13/07/11/205130711.db2.gz JDPVWNAJKSDUBI-UHFFFAOYSA-N 1 0 388.471 4.419 1 5 GIBFRO C[NH2+]CCNC(=O)c1cc2c3ccccc3[nH]c2c2cc(Br)ccc12 ZINC000073129516 205356060 /nfs/dbraw/zinc/35/60/60/205356060.db2.gz XNWQQTSYVCQLQJ-UHFFFAOYSA-N 1 0 396.288 4.186 1 5 GIBFRO Cn1c2ccccc2c2c1c1cc(Br)ccc1nc2NCCC[NH3+] ZINC000169309489 205826574 /nfs/dbraw/zinc/82/65/74/205826574.db2.gz GENMUUHDYUOXSS-UHFFFAOYSA-N 1 0 383.293 4.403 1 5 GIBFRO COc1cc2cc([C@@H]3CC[N+](C)(Cc4ccccc4)C[C@H]3O)sc2cc1OC ZINC000040538142 717127228 /nfs/dbraw/zinc/12/72/28/717127228.db2.gz GCIVIYYHFXJQEK-AHTUAUCYSA-N 1 0 398.548 4.414 1 5 GIBFRO CCC[N@@+]12CCc3cc4c(cc3[C@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000253666652 717167025 /nfs/dbraw/zinc/16/70/25/717167025.db2.gz NBKMONXMUXILOB-DVECYGJZSA-N 1 0 382.480 4.013 1 5 GIBFRO C[N+]1(CCCCCOc2cc(O)c3c(c2)oc2ccccc2c3=O)CCCC1 ZINC000299831658 717181380 /nfs/dbraw/zinc/18/13/80/717181380.db2.gz PYQRWYOBSDTZOV-UHFFFAOYSA-O 1 0 382.480 4.441 1 5 GIBFRO Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC[NH3+])c4c21)CNC3=O ZINC000014944022 207032913 /nfs/dbraw/zinc/03/29/13/207032913.db2.gz YDMFMASUROFRIE-UHFFFAOYSA-N 1 0 382.467 4.032 1 5 GIBFRO O=C(NC1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1)c1ccc2ccccc2c1 ZINC000028821384 207349481 /nfs/dbraw/zinc/34/94/81/207349481.db2.gz BAYSOSKDAJWQFJ-UHFFFAOYSA-N 1 0 389.455 4.142 1 5 in-vivo GIBFRO C=C1[NH2+]C(=C)C(C(=O)OCC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000100036801 208371331 /nfs/dbraw/zinc/37/13/31/208371331.db2.gz DRKKFEDPIHQMQP-BDBAMQCISA-N 1 0 388.420 4.042 1 5 GIBFRO COc1ccc2c(ccn2CCCCOC(=O)c2cccc([N+](C)(C)C)c2)c1 ZINC000026995792 717114114 /nfs/dbraw/zinc/11/41/14/717114114.db2.gz MUFDIMCKSIQFAJ-UHFFFAOYSA-N 1 0 381.496 4.484 1 5 GIBFRO CCCC[N@+]12CCc3cc4c(cc3[C@@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253665450 717167128 /nfs/dbraw/zinc/16/71/28/717167128.db2.gz CHAIWVMLWNJULV-NBGIEHNGSA-N 1 0 396.507 4.403 1 5 GIBFRO COc1cc2cc([C@@H]3CC[N@+](C)(Cc4ccccc4)C[C@@H]3O)sc2cc1OC ZINC000261099922 717178213 /nfs/dbraw/zinc/17/82/13/717178213.db2.gz GCIVIYYHFXJQEK-YDIMBITNSA-N 1 0 398.548 4.414 1 5 GIBFRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCC[C@@H]2[C@@H]1O ZINC000013370335 206261609 /nfs/dbraw/zinc/26/16/09/206261609.db2.gz VEPWWLXWVFFRLY-XXBNENTESA-N 1 0 379.456 4.030 1 5 GIBFRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2[C@H](O)[C@@H]2CCC[N@@H+]2C1 ZINC000013513646 206262511 /nfs/dbraw/zinc/26/25/11/206262511.db2.gz LAWAARLALKUFQQ-WMZHIEFXSA-N 1 0 379.456 4.030 1 5 GIBFRO C[NH+](C)CCNC(=O)c1cccc2c3ccccc3c(-c3ccc(F)cc3)nc12 ZINC000001613480 206387526 /nfs/dbraw/zinc/38/75/26/206387526.db2.gz VOXGNJKFRALSOH-UHFFFAOYSA-N 1 0 387.458 4.486 1 5 GIBFRO COc1cc2ccc3c4cc(OC)c(OC)cc4c(OC)[n+](C)c3c2cc1OC ZINC000040379966 207595624 /nfs/dbraw/zinc/59/56/24/207595624.db2.gz FCAREDMXDIVTQG-UHFFFAOYSA-N 1 0 394.447 4.014 1 5 GIBFRO CCCC[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2 ZINC000073168973 208034037 /nfs/dbraw/zinc/03/40/37/208034037.db2.gz LWLXUWUHMUVTCQ-UCWJKEELSA-N 1 0 399.599 4.340 1 5 GIBFRO CC(C)(CCS(=O)(=O)CCCCCCCC[N+](C)(C)C)N(Cl)Cl ZINC000071331938 717132891 /nfs/dbraw/zinc/13/28/91/717132891.db2.gz SXVFCPNZPAVGOB-UHFFFAOYSA-N 1 0 390.441 4.226 1 5 GIBFRO CCC[N@+]12CCc3cc4c(cc3[C@@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253806513 717168851 /nfs/dbraw/zinc/16/88/51/717168851.db2.gz LXBMEFHVAVNYTC-YADARESESA-N 1 0 382.480 4.013 1 5 GIBFRO COc1cc2cc([C@@H]3CC[N@@+](C)(Cc4ccccc4)C[C@@H]3O)sc2cc1OC ZINC000261099916 717178495 /nfs/dbraw/zinc/17/84/95/717178495.db2.gz GCIVIYYHFXJQEK-IMWIBFENSA-N 1 0 398.548 4.414 1 5 GIBFRO CC/[NH+]=c1/cc2oc3cc(NCCC(=O)OC)c4ccccc4c3nc-2cc1C ZINC000029059526 207355110 /nfs/dbraw/zinc/35/51/10/207355110.db2.gz YSSRDBFOBGMWDM-ULJHMMPZSA-N 1 0 389.455 4.290 1 5 GIBFRO CCC[N+]12CCc3cc4c(cc3[C@@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000040404810 717127117 /nfs/dbraw/zinc/12/71/17/717127117.db2.gz NBKMONXMUXILOB-XGLRFROISA-N 1 0 382.480 4.013 1 5 GIBFRO COc1cc2c(=O)oc3c(ccc4c3[C@@H](C)[NH2+][C@H](C)C4)c2c2cccc(O)c12 ZINC000031852149 291138185 /nfs/dbraw/zinc/13/81/85/291138185.db2.gz JXIICUPAPXXMPH-VXGBXAGGSA-N 1 0 375.424 4.409 1 5 biogenic,in-vitro GIBFRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCCC[C@@H]2[C@@H]1O ZINC000013411460 206261517 /nfs/dbraw/zinc/26/15/17/206261517.db2.gz KKXLHPYVIGADHN-YKSBVNFPSA-N 1 0 393.483 4.420 1 5 GIBFRO C[NH+](C)CCNc1ccc2c3c(cccc31)-c1nc3cc([N+](=O)[O-])ccc3nc1-2 ZINC000029059020 207354872 /nfs/dbraw/zinc/35/48/72/207354872.db2.gz XQRDOGZBHACJQO-UHFFFAOYSA-N 1 0 385.427 4.312 1 5 GIBFRO CCSc1ccc2c3c1cc1ccccc1c3C(=O)N(CC[NH+](C)C)C2=O ZINC000029393548 207361222 /nfs/dbraw/zinc/36/12/22/207361222.db2.gz CICRGMDIVMCXIQ-UHFFFAOYSA-N 1 0 378.497 4.263 1 5 GIBFRO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(-c3ccccc3[N+](=O)[O-])cc1)[N@@H+]2C ZINC000029477609 207362346 /nfs/dbraw/zinc/36/23/46/207362346.db2.gz VAOSRYXOQDMAAS-RCVZYCBYSA-N 1 0 380.444 4.001 1 5 GIBFRO Cn1c2ccccc2c2cc(C(=O)NCC[NH+]3CCCCC3)c3ncccc3c21 ZINC000096921191 208327864 /nfs/dbraw/zinc/32/78/64/208327864.db2.gz RESMSQQHQNFIFT-UHFFFAOYSA-N 1 0 386.499 4.095 1 5 GIBFRO CCC[N@@+]12CCc3cc4c(cc3[C@@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253806501 717168648 /nfs/dbraw/zinc/16/86/48/717168648.db2.gz LXBMEFHVAVNYTC-CYFREDJKSA-N 1 0 382.480 4.013 1 5 GIBFRO C[n+]1c(-c2ccccc2)cc2/c(=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3n21 ZINC000005850825 206631232 /nfs/dbraw/zinc/63/12/32/206631232.db2.gz WBXVUIPSHWHTOW-RCCKNPSSSA-N 1 0 380.427 4.040 1 5 GIBFRO C[N+]1(C)[C@@H]2C[C@@H](O[C@H]3c4ccccc4CSc4ccccc43)C[C@H]1[C@@H]1O[C@@H]12 ZINC000103231412 208420430 /nfs/dbraw/zinc/42/04/30/208420430.db2.gz VMIKXEZBKRRAJD-QYYFSFBLSA-N 1 0 380.533 4.155 1 5 in-man GIBFRO COc1ccc2c(ccn2CCCCOC(=O)Cc2ccc([N+](C)(C)C)cc2)c1 ZINC000026993642 717114121 /nfs/dbraw/zinc/11/41/21/717114121.db2.gz UWAHLBUWOFXLAE-UHFFFAOYSA-N 1 0 395.523 4.413 1 5 GIBFRO C[N+](C)(Cc1ccc(NC(=O)c2ccc(F)c(Cl)c2)cc1)C1CCOCC1 ZINC000034804441 717124737 /nfs/dbraw/zinc/12/47/37/717124737.db2.gz VVIKVYNQTKTERK-UHFFFAOYSA-O 1 0 391.894 4.487 1 5 GIBFRO COc1ccc(CC[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC ZINC000036184622 717125266 /nfs/dbraw/zinc/12/52/66/717125266.db2.gz SQSZSUOOPJUPDH-IBGZPJMESA-N 1 0 386.512 4.027 1 5 GIBFRO CCOc1ccc2c(c1OCC)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC000059586801 291136872 /nfs/dbraw/zinc/13/68/72/291136872.db2.gz WFTPTEQJGQREQL-INIZCTEOSA-O 1 0 384.496 4.095 1 5 biogenic,in-vitro GIBFRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2[C@@H](O)[C@H]2CCC[N@@H+]2C1 ZINC000013513649 206262871 /nfs/dbraw/zinc/26/28/71/206262871.db2.gz LAWAARLALKUFQQ-XXBNENTESA-N 1 0 379.456 4.030 1 5 GIBFRO CSc1sc(C(N)=[NH2+])cc1-c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000002007208 206396246 /nfs/dbraw/zinc/39/62/46/206396246.db2.gz IHVADESBZZCEJN-UHFFFAOYSA-N 1 0 376.488 4.453 1 5 GIBFRO Cn1c2c(c3ccccc3c3ccccc23)[n+](C)c1-c1ccc(OCCO)cc1 ZINC000095562435 208232056 /nfs/dbraw/zinc/23/20/56/208232056.db2.gz VVSFIBWJCPXODB-UHFFFAOYSA-N 1 0 383.471 4.347 1 5 GIBFRO C[N+]1(CCCCOc2cc(O)c3c(c2)oc2ccccc2c3=O)CCCCC1 ZINC000299823111 717180891 /nfs/dbraw/zinc/18/08/91/717180891.db2.gz DIBPQRPMDIHNFC-UHFFFAOYSA-O 1 0 382.480 4.441 1 5 GIBFRO CCOc1ccc2nc3c4c(ccc3[N+](=O)[O-])n(CC[NH+](CC)CC)[nH]c4c2c1 ZINC000027108987 207322579 /nfs/dbraw/zinc/32/25/79/207322579.db2.gz RFAZIRKKWUMEOB-UHFFFAOYSA-N 1 0 395.463 4.320 1 5 GIBFRO C[NH+](C)CCCn1c2ccccc2c2c3ccc([N+](=O)[O-])cc3sc2c1=O ZINC000027519921 207325230 /nfs/dbraw/zinc/32/52/30/207325230.db2.gz MPMJFMVJEMXIQZ-UHFFFAOYSA-N 1 0 381.457 4.229 1 5 GIBFRO C[NH+](C)CCOc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000095584662 208236871 /nfs/dbraw/zinc/23/68/71/208236871.db2.gz LICSIDCWTMJBAK-UHFFFAOYSA-N 1 0 398.246 4.094 1 5 GIBFRO C[NH+](C)CCN1C(=O)c2c3c4ccccc4[nH]c3c3[nH]c4ccccc4c3c2C1=O ZINC000073240346 222269290 /nfs/dbraw/zinc/26/92/90/222269290.db2.gz AWRKSLINWTZVNA-UHFFFAOYSA-N 1 0 396.450 4.113 1 5 GIBFRO C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000013817971 717109939 /nfs/dbraw/zinc/10/99/39/717109939.db2.gz CWPJXPVVERJSEL-UHFFFAOYSA-N 1 0 380.508 4.478 1 5 GIBFRO COc1cc2cc([C@H]3CC[N+](C)(Cc4ccccc4)C[C@@H]3O)sc2cc1OC ZINC000169348722 717155791 /nfs/dbraw/zinc/15/57/91/717155791.db2.gz GCIVIYYHFXJQEK-QHEXFSSWSA-N 1 0 398.548 4.414 1 5 GIBFRO CCC[N@@+]12CCc3cc4c(cc3[C@@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000253666642 717167111 /nfs/dbraw/zinc/16/71/11/717167111.db2.gz NBKMONXMUXILOB-CYFREDJKSA-N 1 0 382.480 4.013 1 5 GIBFRO CCOc1cc2c[n+](C)c3c(ccc4cc(OC)c(OC)cc43)c2cc1OC ZINC000001629550 206387071 /nfs/dbraw/zinc/38/70/71/206387071.db2.gz MEKHWCCMHFCEDJ-UHFFFAOYSA-N 1 0 378.448 4.395 1 5 GIBFRO CC[NH+](CC)CCn1nc2c3c1ccc(N)c3sc1c(OC)ccc(OC)c21 ZINC000029323182 207360602 /nfs/dbraw/zinc/36/06/02/207360602.db2.gz GMSVNLZUZNGMQL-UHFFFAOYSA-N 1 0 398.532 4.345 1 5 GIBFRO CCCC[N@@+]12CCc3cc4c(cc3[C@@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253665444 717167174 /nfs/dbraw/zinc/16/71/74/717167174.db2.gz CHAIWVMLWNJULV-CPJSRVTESA-N 1 0 396.507 4.403 1 5 GIBFRO COc1cc2cc([C@@H]3CC[N@+](C)(Cc4ccccc4)C[C@H]3O)sc2cc1OC ZINC000261099919 717178413 /nfs/dbraw/zinc/17/84/13/717178413.db2.gz GCIVIYYHFXJQEK-KHCICDEESA-N 1 0 398.548 4.414 1 5 GIBFRO Cn1c2ccccc2c2cc(C(=O)NCCC[NH+]3CCCC3)c3ncccc3c21 ZINC000096921196 211351405 /nfs/dbraw/zinc/35/14/05/211351405.db2.gz GMCWWDDMPGUWKX-UHFFFAOYSA-N 1 0 386.499 4.095 1 5 GIBFRO CC[NH+](CC)CCCn1[nH]c2c3c1ccc([N+](=O)[O-])c3nc1ccc(OC)cc21 ZINC000027096468 210510341 /nfs/dbraw/zinc/51/03/41/210510341.db2.gz XSDWOMDGOHYUTB-UHFFFAOYSA-N 1 0 395.463 4.320 1 5 GIBFRO COC(=O)c1ccc2c(c1)sc1c2c2cc(C(=[NH2+])NC(C)C)ccc2[nH]c1=O ZINC000028470042 221676637 /nfs/dbraw/zinc/67/66/37/221676637.db2.gz RKDNSNFHGGHLDY-UHFFFAOYSA-N 1 0 393.468 4.006 1 5 GIBFRO CCOc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OCC)c3-2)CC[N+]1(C)C ZINC000059587176 291136870 /nfs/dbraw/zinc/13/68/70/291136870.db2.gz PKFJRTWEUFXGFF-KRWDZBQOSA-O 1 0 384.496 4.095 1 5 biogenic,in-vitro GIBFRO C=C1[NH2+]C(=C)C(C(=O)OCC(C)C)[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC ZINC000100370794 211386792 /nfs/dbraw/zinc/38/67/92/211386792.db2.gz GFWNJMPBCYKROJ-GMQRBVGNSA-N 1 0 388.420 4.042 1 5 GIBFRO C=C1[NH2+]C(=C)C(C(=O)OCC(C)C)[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC ZINC000100018911 211381783 /nfs/dbraw/zinc/38/17/83/211381783.db2.gz OSCYLUQUDCIHGJ-CQGUWYRNSA-N 1 0 388.420 4.042 3 5 investigational GIBFRO C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cccc4ccnc-3c42)CCCC1 ZINC000028902610 717116320 /nfs/dbraw/zinc/11/63/20/717116320.db2.gz OHQUCPYHRDUTKM-UHFFFAOYSA-O 1 0 386.475 4.015 1 5 GIBFRO COc1ccc2c(ccn2CCCCOC(=O)c2ccc([N+](C)(C)C)cc2)c1 ZINC000027081363 717114545 /nfs/dbraw/zinc/11/45/45/717114545.db2.gz GBBMOKPIRIGWBY-UHFFFAOYSA-N 1 0 381.496 4.484 1 5 GIBFRO C[N+](C)(Cc1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1)C1CCOCC1 ZINC000034804377 717124645 /nfs/dbraw/zinc/12/46/45/717124645.db2.gz CKDJUYZJEQUUGO-DHZHZOJOSA-O 1 0 383.487 4.233 1 5 GIBFRO C[N+]12CCC(OC(=O)Nc3ncsc3-c3cccc(Cl)c3)(CC1)CC2 ZINC000139562396 717151991 /nfs/dbraw/zinc/15/19/91/717151991.db2.gz ZUYWWUMOVVGDQV-UHFFFAOYSA-O 1 0 378.905 4.395 1 5 GIBFRO CCCC[N@@+]12CCc3cc4c(cc3[C@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253665456 717166968 /nfs/dbraw/zinc/16/69/68/717166968.db2.gz CHAIWVMLWNJULV-NLFFAJNJSA-N 1 0 396.507 4.403 1 5 GIBFRO CCC[N@@+]12CCc3cc4c(cc3[C@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253806506 717168673 /nfs/dbraw/zinc/16/86/73/717168673.db2.gz LXBMEFHVAVNYTC-DVECYGJZSA-N 1 0 382.480 4.013 1 5 GIBFRO COc1cc2cc([C@@H]3CC[N@@+](C)(Cc4ccccc4)C[C@H]3O)sc2cc1OC ZINC000261099913 717178378 /nfs/dbraw/zinc/17/83/78/717178378.db2.gz GCIVIYYHFXJQEK-IECBHUPTSA-N 1 0 398.548 4.414 1 5 GIBFRO COc1cc2c3cc4c(cc3c3c(c2cc1OC)C[C@@H]1CCC[N@H+]1C3)OCCO4 ZINC000073295262 222269841 /nfs/dbraw/zinc/26/98/41/222269841.db2.gz KZXPFZPLKGIQOD-AWEZNQCLSA-N 1 0 391.467 4.302 1 5 GIBFRO COc1ccc(C[C@@H]2c3cccc(Br)c3CC[N+]2(C)C)cc1OC ZINC000013648610 717109217 /nfs/dbraw/zinc/10/92/17/717109217.db2.gz DFZPTBCGDPDLJR-GOSISDBHSA-N 1 0 391.329 4.383 1 5 GIBFRO CC1(C)Oc2cc(CCCCC[N+](C)(C)C)cc(O)c2[C@@H]2C=C(CO)CC[C@H]21 ZINC000089455898 717137852 /nfs/dbraw/zinc/13/78/52/717137852.db2.gz KYTNTMGOBZWDSE-WOJBJXKFSA-O 1 0 388.572 4.395 1 5 GIBFRO COc1ccccc1C(O)(C[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1OC ZINC000103233982 717146638 /nfs/dbraw/zinc/14/66/38/717146638.db2.gz SGGVUQRMUNHHRK-ACDBMABISA-N 1 0 396.551 4.347 1 5 GIBFRO COc1cc2cc([C@@H]3CC[N+](C)(Cc4ccccc4)C[C@@H]3O)sc2cc1OC ZINC000169348720 717155988 /nfs/dbraw/zinc/15/59/88/717155988.db2.gz GCIVIYYHFXJQEK-WEAPTXNRSA-N 1 0 398.548 4.414 1 5 GIBFRO CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[N+](C)(CCO)CCO)CCC[C@]21C ZINC000299839501 717181357 /nfs/dbraw/zinc/18/13/57/717181357.db2.gz YKROYXFJBMZFEI-CCDWMCETSA-N 1 0 388.616 4.252 1 5 GIBFRO c1ccc2c3c(ccc2c1)n(CC[NH+]1CCOCC1)c1nc2ccccc2nc13 ZINC000066077914 211001009 /nfs/dbraw/zinc/00/10/09/211001009.db2.gz AOAVVFHXPSGISD-UHFFFAOYSA-N 1 0 382.467 4.223 1 5 GIBFRO COc1cc2c3ccc4ncccc4c3nc(NCCC[NH+](C)C)c2cc1OC ZINC000071295440 211043707 /nfs/dbraw/zinc/04/37/07/211043707.db2.gz JJDSDZFHOJSMQQ-UHFFFAOYSA-N 1 0 390.487 4.317 1 5 GIBFRO CCCC[N+]12CCc3cc4c(cc3[C@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000040403146 717127109 /nfs/dbraw/zinc/12/71/09/717127109.db2.gz CHAIWVMLWNJULV-VGOKPJQXSA-N 1 0 396.507 4.403 1 5 GIBFRO Cc1c(C)c(=O)oc2cc(OCCCOc3cc(O)cc([N+](C)(C)C)c3)ccc12 ZINC000040407273 717127111 /nfs/dbraw/zinc/12/71/11/717127111.db2.gz VSMMAJBKBSEGTH-UHFFFAOYSA-O 1 0 398.479 4.160 1 5 GIBFRO COc1cc2c3cc4c(cc3c3c(c2cc1OC)C[N@H+]1CCC[C@H]1C3)OCCO4 ZINC000073311677 211127807 /nfs/dbraw/zinc/12/78/07/211127807.db2.gz VJONHTGPEWFGJM-AWEZNQCLSA-N 1 0 391.467 4.302 1 5 GIBFRO COc1cc2c3ccc4cnccc4c3nc(NCCC[NH+](C)C)c2cc1OC ZINC000071295320 211043702 /nfs/dbraw/zinc/04/37/02/211043702.db2.gz QOQJZMDOBOTXPP-UHFFFAOYSA-N 1 0 390.487 4.317 1 5 GIBFRO CN1CC[NH+](CCn2c3ccc4ccccc4c3c3nc4ccccc4nc32)CC1 ZINC000066077912 211000755 /nfs/dbraw/zinc/00/07/55/211000755.db2.gz AACNINVWYIMOAD-UHFFFAOYSA-N 1 0 395.510 4.138 1 5 GIBFRO c1c2c(cc3c1c1cc4c(cc1c1c3C[C@H]3CCC[N@H+]3C1)OCCO4)OCCO2 ZINC000073295268 222269978 /nfs/dbraw/zinc/26/99/78/222269978.db2.gz LCQXBJBYAFGUBG-CQSZACIVSA-N 1 0 389.451 4.056 1 5 GIBFRO CCC[N+]12CCc3cc4c(cc3[C@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000040914413 717127809 /nfs/dbraw/zinc/12/78/09/717127809.db2.gz LXBMEFHVAVNYTC-PHSANKKPSA-N 1 0 382.480 4.013 1 5 GIBFRO CCC[N+]12CCc3cc4c(cc3[C@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000040404813 210787516 /nfs/dbraw/zinc/78/75/16/210787516.db2.gz NBKMONXMUXILOB-PHSANKKPSA-N 1 0 382.480 4.013 1 5 GIBFRO c1c2c(cc3c1c1cc4c(cc1c1c3C[C@@H]3CCC[N@H+]3C1)OCCO4)OCCO2 ZINC000073295266 222270051 /nfs/dbraw/zinc/27/00/51/222270051.db2.gz LCQXBJBYAFGUBG-AWEZNQCLSA-N 1 0 389.451 4.056 1 5 GIBFRO CCCC[N+]12CCc3cc4c(cc3[C@@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000040403143 717127500 /nfs/dbraw/zinc/12/75/00/717127500.db2.gz CHAIWVMLWNJULV-JINQPTGOSA-N 1 0 396.507 4.403 1 5 GIBFRO COC[n+]1cc2cc(OC)c(OC)cc2c2ccc3cc(OC)c(OC)cc3c21 ZINC000001629548 212252530 /nfs/dbraw/zinc/25/25/30/212252530.db2.gz GYOROUADNUXACI-UHFFFAOYSA-N 1 0 394.447 4.072 1 5 GIBFRO COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1O)C[N@H+]1CCC[C@@H]1C3 ZINC000014824787 212117886 /nfs/dbraw/zinc/11/78/86/212117886.db2.gz ODPLWLKKGHQYFQ-CYBMUJFWSA-N 1 0 379.456 4.245 1 5 GIBFRO C[NH+](C)CCn1c(=O)ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c21 ZINC000064549002 222073710 /nfs/dbraw/zinc/07/37/10/222073710.db2.gz HSXZNRREUGFJPS-UHFFFAOYSA-N 1 0 394.478 4.327 1 5 GIBFRO CCC[N@+]12CCc3cc4c(cc3[C@@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000253666663 717167094 /nfs/dbraw/zinc/16/70/94/717167094.db2.gz NBKMONXMUXILOB-YADARESESA-N 1 0 382.480 4.013 1 5 GIBFRO COc1cc2c[n+](C)c3c(cc(OC)c4cc(OC)c(OC)cc43)c2cc1OC ZINC000001580045 212250658 /nfs/dbraw/zinc/25/06/58/212250658.db2.gz MLLHUSYLRTXCCA-UHFFFAOYSA-N 1 0 394.447 4.014 1 5 GIBFRO CCCCCCOc1c(OC)cc(C(=O)OCCCC[N+](C)(C)C)cc1OC ZINC000013741636 221287037 /nfs/dbraw/zinc/28/70/37/221287037.db2.gz VUBMIAXKUVWWBB-UHFFFAOYSA-N 1 0 396.548 4.306 1 5 GIBFRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCCC[C@H]2[C@H]1O ZINC000014947650 221319600 /nfs/dbraw/zinc/31/96/00/221319600.db2.gz KKXLHPYVIGADHN-GBXCKJPGSA-N 1 0 393.483 4.420 1 5 GIBFRO CC(C)[NH+](C[C@@H](O)Cn1c2ccccc2c(=O)c2cccc(Cl)c21)C(C)C ZINC000049816743 222002536 /nfs/dbraw/zinc/00/25/36/222002536.db2.gz NLHHMFUBLITWCS-MRXNPFEDSA-N 1 0 386.923 4.288 1 5 GIBFRO COc1cc2c3cc(OC(C)=O)ccc3c3c(c2cc1OC)C[N@H+]1CCC[C@H]1C3 ZINC000072125142 222208189 /nfs/dbraw/zinc/20/81/89/222208189.db2.gz YTQKQIIGESTPDU-HNNXBMFYSA-N 1 0 391.467 4.456 1 5 GIBFRO COC1=C[C@@H]2Cc3c4cc(OC)c(OC)cc4c4cc(OC)ccc4c3C[N@@H+]2C1 ZINC000095555035 222355012 /nfs/dbraw/zinc/35/50/12/222355012.db2.gz REBHYHNVBBDCLC-CQSZACIVSA-N 1 0 391.467 4.289 1 5 GIBFRO COc1ccc(C[C@H]2c3cccc(Br)c3CC[N+]2(C)C)cc1OC ZINC000013648612 717109412 /nfs/dbraw/zinc/10/94/12/717109412.db2.gz DFZPTBCGDPDLJR-SFHVURJKSA-N 1 0 391.329 4.383 1 5 GIBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](n1cc(COc3ccccc3C3CCCC3)nn1)C2 ZINC000100597435 717143597 /nfs/dbraw/zinc/14/35/97/717143597.db2.gz DRNDBVNYXSIPQB-MZADTFQBSA-N 1 0 381.544 4.457 1 5 GIBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](n1cc(CSc3nc4ccccc4s3)nn1)C2 ZINC000100597423 717143608 /nfs/dbraw/zinc/14/36/08/717143608.db2.gz IBNOEZXSEAOZFI-PHZGNYQRSA-N 1 0 386.570 4.122 1 5 GIBFRO COc1cc2ccc3c(CC[N+](C)(C)C)cc(OC)c(OC)c3c2cc1OC ZINC000135876791 717150565 /nfs/dbraw/zinc/15/05/65/717150565.db2.gz DKOVNJZQGGHOPN-UHFFFAOYSA-N 1 0 384.496 4.276 1 5 GIBFRO C[n+]1c(-c2ccccc2)cc2/c(=C\c3ccc([N+](=O)[O-])cc3)c3ccccc3n21 ZINC000084459897 222316203 /nfs/dbraw/zinc/31/62/03/222316203.db2.gz WBXVUIPSHWHTOW-QNGOZBTKSA-N 1 0 380.427 4.040 1 5 GIBFRO COc1ccc(C[C@@H]2c3c(Br)cccc3CC[N+]2(C)C)cc1OC ZINC000013648601 717109462 /nfs/dbraw/zinc/10/94/62/717109462.db2.gz WAGPOIKDRRLACT-QGZVFWFLSA-N 1 0 391.329 4.383 1 5 GIBFRO CCCCCCOc1c(OC)cc(OC(=O)CCCC[N+](C)(C)C)cc1OC ZINC000026252317 717113968 /nfs/dbraw/zinc/11/39/68/717113968.db2.gz NCDOROWZYDGORA-UHFFFAOYSA-N 1 0 396.548 4.445 1 5 GIBFRO C[N+]1(C)[C@@H]2C[C@@H](O[C@@H]3c4ccccc4CSc4ccccc43)C[C@H]1[C@@H]1O[C@@H]12 ZINC000103231409 717146110 /nfs/dbraw/zinc/14/61/10/717146110.db2.gz VMIKXEZBKRRAJD-MCSKEMFYSA-N 1 0 380.533 4.155 1 5 in-man GIBFRO CC[NH+](CC)CCCNc1nccc2c(C)c3nc4cc[nH]cc-4c(=O)c3cc21 ZINC000018168608 221388257 /nfs/dbraw/zinc/38/82/57/221388257.db2.gz URXKRPPJGJDRQW-UHFFFAOYSA-N 1 0 389.503 4.077 1 5 GIBFRO NC(=O)CCCCC[n+]1c2cc(N)ccc2c2ccc(N)cc2c1-c1ccccc1 ZINC000028821294 221684199 /nfs/dbraw/zinc/68/41/99/221684199.db2.gz FAUXBCCFVOVSMS-UHFFFAOYSA-O 1 0 399.518 4.158 1 5 GIBFRO CCC[N+]12CCc3cc4c(cc3[C@@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000040914411 221934146 /nfs/dbraw/zinc/93/41/46/221934146.db2.gz LXBMEFHVAVNYTC-XGLRFROISA-N 1 0 382.480 4.013 1 5 GIBFRO COc1ccc(C[C@H]2c3c(Br)cccc3CC[N+]2(C)C)cc1OC ZINC000013648604 717109308 /nfs/dbraw/zinc/10/93/08/717109308.db2.gz WAGPOIKDRRLACT-KRWDZBQOSA-N 1 0 391.329 4.383 1 5 GIBFRO C[N+](C)(C)c1cccc(C(=O)OCCCCn2ccc3cc([N+](=O)[O-])ccc32)c1 ZINC000027079008 717114602 /nfs/dbraw/zinc/11/46/02/717114602.db2.gz KCTTTZCCHPGPGI-UHFFFAOYSA-N 1 0 396.467 4.383 1 5 GIBFRO CC1(C)Oc2cc3c(cc2O1)c1c(c2ccc(O)cc23)[C@H](O)[C@@H]2CCC[N@@H+]2C1 ZINC000066259524 222138984 /nfs/dbraw/zinc/13/89/84/222138984.db2.gz LQJHAQZXLBOSAZ-PGRDOPGGSA-N 1 0 377.440 4.217 1 5 GIBFRO COc1cc2cc([C@H]3CC[N+](C)(Cc4ccccc4)C[C@H]3O)sc2cc1OC ZINC000040538140 717127490 /nfs/dbraw/zinc/12/74/90/717127490.db2.gz GCIVIYYHFXJQEK-ZJWBFHOUSA-N 1 0 398.548 4.414 1 5 GIBFRO COc1cc2c(cc1O)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCC[C@@H]2C1 ZINC000095099545 291138204 /nfs/dbraw/zinc/13/82/04/291138204.db2.gz ZWPFWEJMOPUEJE-CYBMUJFWSA-N 1 0 379.456 4.245 1 5 biogenic,in-vitro GIBFRO COc1cc2c3cc4c(cc3c3c(c2cc1OC)C[N@@H+]1CCC[C@@H]1C3)OCO4 ZINC000015216026 221334136 /nfs/dbraw/zinc/33/41/36/221334136.db2.gz XYIVQGONBIUUEZ-CYBMUJFWSA-N 1 0 377.440 4.259 1 5 GIBFRO COc1ccc(CC[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC ZINC000036184623 221847144 /nfs/dbraw/zinc/84/71/44/221847144.db2.gz SQSZSUOOPJUPDH-LJQANCHMSA-N 1 0 386.512 4.027 1 5 GIBFRO CCC[N@+]12CCc3cc4c(cc3[C@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000253666655 717166971 /nfs/dbraw/zinc/16/69/71/717166971.db2.gz NBKMONXMUXILOB-NTKDMRAZSA-N 1 0 382.480 4.013 1 5 GIBFRO CCOc1ccc2c(c1O)-c1c(OCC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC000059587941 291136871 /nfs/dbraw/zinc/13/68/71/291136871.db2.gz XWSASXJENPDDTR-INIZCTEOSA-O 1 0 384.496 4.095 1 5 biogenic,in-vitro GIBFRO O=c1c(-c2cccc([N+](=O)[O-])c2)cccn1[C@@H](C[NH+]1CCCC1)c1ccccc1 ZINC000013436630 221268222 /nfs/dbraw/zinc/26/82/22/221268222.db2.gz OXDRZZFMJQDBIL-QFIPXVFZSA-N 1 0 389.455 4.109 1 5 GIBFRO C[n+]1c2c3cc(F)ccc3[nH]c2c(I)c2ccccc21 ZINC000013555505 221272807 /nfs/dbraw/zinc/27/28/07/221272807.db2.gz FAGRQVDCCMFXQW-UHFFFAOYSA-O 1 0 377.180 4.043 1 5 GIBFRO CCC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc3c(ccc(OC)c3[N+](=O)[O-])c1)[N@@H+]2C ZINC000013862683 221291605 /nfs/dbraw/zinc/29/16/05/221291605.db2.gz JYGCGYZVYIDMNS-VZRKHXGSSA-N 1 0 382.460 4.302 1 5 GIBFRO CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1[N+]1(C)CC=CC1 ZINC000006010181 717103440 /nfs/dbraw/zinc/10/34/40/717103440.db2.gz PHAVBLVRMFBTCX-RTBURBONSA-N 1 0 382.355 4.322 1 5 GIBFRO CCCCCCOc1cc(C(=O)OCCCC[N+](C)(C)C)cc(OC)c1OC ZINC000013741640 221286470 /nfs/dbraw/zinc/28/64/70/221286470.db2.gz PGCLYHQIJZXEJG-UHFFFAOYSA-N 1 0 396.548 4.306 1 5 GIBFRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCC[C@H]2[C@H]1O ZINC000014853930 221317250 /nfs/dbraw/zinc/31/72/50/221317250.db2.gz VEPWWLXWVFFRLY-WMZHIEFXSA-N 1 0 379.456 4.030 1 5 GIBFRO