smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1noc(C)c1[C@H](c1ccc(C(C)C)cc1)N1CC[N+](C)(C)CC1 ZINC000028250459 202168439 /nfs/dbraw/zinc/16/84/39/202168439.db2.gz HGXVOQYDMPTWTI-NRFANRHFSA-N 1 0 342.507 3.896 1 5 EHBFRO CC[NH+](CC)CCN1C(=O)c2c(c3ccccc3c3ccccc23)C1=O ZINC000029124382 202181414 /nfs/dbraw/zinc/18/14/14/202181414.db2.gz HLYUNJAVZYLGRR-UHFFFAOYSA-N 1 0 346.430 3.931 1 5 EHBFRO O=c1[nH]c2ccc(N3CCC([NH+]4CCCC4)CC3)nc2c2ccccc21 ZINC000013523989 581100780 /nfs/dbraw/zinc/10/07/80/581100780.db2.gz SNBCODNSVQTDDY-UHFFFAOYSA-N 1 0 348.450 3.553 1 5 EHBFRO C[C@H](O)[C@](C)(CO)[NH2+]Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000026468006 202143455 /nfs/dbraw/zinc/14/34/55/202143455.db2.gz XUHAATDMBCODLR-FPTDNZKUSA-N 1 0 333.431 3.805 1 5 EHBFRO C[NH+](C)CCCNC(=O)c1cc2c3ccccc3[nH]c2c2cccnc12 ZINC000096921556 203900720 /nfs/dbraw/zinc/90/07/20/203900720.db2.gz IVLDKRAGMGRXGO-UHFFFAOYSA-N 1 0 346.434 3.551 1 5 EHBFRO Cc1cc2nc3ccc(N(C)C)cc3[n+](-c3ccccc3)c2cc1N ZINC000005160428 201641548 /nfs/dbraw/zinc/64/15/48/201641548.db2.gz ZJASYTPPMQTOOS-UHFFFAOYSA-O 1 0 329.427 3.621 1 5 EHBFRO C[N+](C)(C)CCOc1cnc2c3c1cccc3C(=O)c1ccccc1-2 ZINC000071340714 203093953 /nfs/dbraw/zinc/09/39/53/203093953.db2.gz YGCNKTQCSRVOMY-UHFFFAOYSA-N 1 0 333.411 3.531 1 5 EHBFRO COc1ccc(C[C@H]2c3sc(C)cc3CC[N+]2(C)C)cc1OC ZINC000013648629 717109611 /nfs/dbraw/zinc/10/96/11/717109611.db2.gz YNUBRIUFXBMGBO-INIZCTEOSA-N 1 0 332.489 3.990 1 5 EHBFRO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1 ZINC000013372796 717107927 /nfs/dbraw/zinc/10/79/27/717107927.db2.gz ULUIZAWUYYRGPI-IBGZPJMESA-N 1 0 342.459 3.629 1 5 EHBFRO CC[C@H]1C[N+]2(C[C@@H](O)c3ccnc4ccc(OC)cc43)CCC1CC2 ZINC000169338015 206552202 /nfs/dbraw/zinc/55/22/02/206552202.db2.gz VSYLYJZAYCHMJI-KYTCCHBWSA-N 1 0 341.475 3.543 1 5 EHBFRO CC/[NH+]=c1/cc2oc3cc(NCCO)c4ccccc4c3nc-2cc1C ZINC000029059386 202180209 /nfs/dbraw/zinc/18/02/09/202180209.db2.gz GDPMNXAOPCPFJI-JWGURIENSA-N 1 0 347.418 3.719 1 5 EHBFRO C[C@H](CN1c2ccccc2Sc2ccccc21)[N+](C)(C)CCO ZINC000002038912 717094528 /nfs/dbraw/zinc/09/45/28/717094528.db2.gz PDSVTRQOBUIQBQ-OAHLLOKOSA-N 1 0 329.489 3.747 1 5 EHBFRO CCC(CO)(CO)[NH2+]Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000026485950 202144359 /nfs/dbraw/zinc/14/43/59/202144359.db2.gz PGULKQQPMATSHP-UHFFFAOYSA-N 1 0 333.431 3.807 1 5 EHBFRO CC(C)c1ccc2nc3c(cccc3C(=O)NCC[NH+](C)C)cc2c1 ZINC000029563090 202189439 /nfs/dbraw/zinc/18/94/39/202189439.db2.gz RDYQHRRDESUJIB-UHFFFAOYSA-N 1 0 335.451 3.803 1 5 EHBFRO CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(CC[N+](C)(C)C)O2 ZINC000000012154 201357661 /nfs/dbraw/zinc/35/76/61/201357661.db2.gz PUJGAVIVUXDQII-HXUWFJFHSA-N 1 0 334.480 3.717 1 5 EHBFRO Cc1[nH+]c(N)nc(N)c1OCc1cccc2c3ccccc3ccc12 ZINC000045195462 202546786 /nfs/dbraw/zinc/54/67/86/202546786.db2.gz MJXOPABUHRRJIF-UHFFFAOYSA-N 1 0 330.391 3.835 1 5 EHBFRO COc1ccc(Cn2cc(C[N+](C)(C)C)c3ccccc32)cc1O ZINC000103300504 204073528 /nfs/dbraw/zinc/07/35/28/204073528.db2.gz IFIRXTBQAXAKLO-UHFFFAOYSA-O 1 0 325.432 3.610 1 5 EHBFRO COc1cc(Cn2cc(C[N+](C)(C)C)c3ccccc32)ccc1O ZINC000103300506 204073453 /nfs/dbraw/zinc/07/34/53/204073453.db2.gz DGVVINXXDMRKLQ-UHFFFAOYSA-O 1 0 325.432 3.610 1 5 EHBFRO CC[N@+]1(C)CCC[C@H](OCC(O)(c2ccccc2)c2ccccc2)C1 ZINC000299818109 717181052 /nfs/dbraw/zinc/18/10/52/717181052.db2.gz BHFHFYHGVIXFLC-JTHBVZDNSA-N 1 0 340.487 3.568 1 5 EHBFRO CC(CO)(CO)[NH2+]Cc1c2ccccc2cc2cc3ccccc3cc21 ZINC000005761705 201662318 /nfs/dbraw/zinc/66/23/18/201662318.db2.gz ZUGYBEMATSSUOE-UHFFFAOYSA-N 1 0 345.442 3.979 1 5 EHBFRO C[N+](C)(Cc1ccc(NC(=O)c2ccccc2)cc1)C1CCOCC1 ZINC000034804396 202277415 /nfs/dbraw/zinc/27/74/15/202277415.db2.gz AFJUSMKOHKKYDO-UHFFFAOYSA-O 1 0 339.459 3.694 1 5 EHBFRO CC[NH+](CC)CCCOc1ccc2c(c1)oc1cc(O)ccc1c2=O ZINC000071296473 203091735 /nfs/dbraw/zinc/09/17/35/203091735.db2.gz CBMHVPYSCRBHLR-UHFFFAOYSA-N 1 0 341.407 3.763 1 5 EHBFRO Cn1c2nc3ccccc3c-2c(N2CC[NH+](C)CC2)c2ccccc21 ZINC000103172632 204064491 /nfs/dbraw/zinc/06/44/91/204064491.db2.gz MGOXNDITRHCRKO-UHFFFAOYSA-N 1 0 330.435 3.583 1 5 EHBFRO CC[N@@+]1(C)CCC[C@H](OCC(O)(c2ccccc2)c2ccccc2)C1 ZINC000299818107 717180968 /nfs/dbraw/zinc/18/09/68/717180968.db2.gz BHFHFYHGVIXFLC-GMAHTHKFSA-N 1 0 340.487 3.568 1 5 EHBFRO COc1ccc2c(c1)c(NCCCC[NH3+])c1c3ccccc3nc-1n2C ZINC000103005752 204057578 /nfs/dbraw/zinc/05/75/78/204057578.db2.gz UHDIFVJJENNBGX-UHFFFAOYSA-N 1 0 348.450 3.991 1 5 EHBFRO CC[N+](CC)(CC)Cc1c2ccoc2c(OC)c2oc(=O)ccc12 ZINC000005955362 717102745 /nfs/dbraw/zinc/10/27/45/717102745.db2.gz GAKMLJGOYSEMOW-UHFFFAOYSA-N 1 0 330.404 3.924 1 5 EHBFRO Cc1coc2c1c(=O)oc1c2ccc2c(OCC[NH+](C)C)cccc21 ZINC000045364857 202549888 /nfs/dbraw/zinc/54/98/88/202549888.db2.gz RIWQVUQRQKHOAS-UHFFFAOYSA-N 1 0 337.375 3.941 1 5 EHBFRO C[N+](C)(C)CCCN1c2ccccc2O/C(=C\c2ccccc2)C1=O ZINC000169324468 717155606 /nfs/dbraw/zinc/15/56/06/717155606.db2.gz MZIMGWDOBPXBJD-SILNSSARSA-N 1 0 337.443 3.549 1 5 EHBFRO COc1ccc(Cn2cc(C[N+](C)(C)C)c3ccccc32)cc1OC ZINC000103300511 204073675 /nfs/dbraw/zinc/07/36/75/204073675.db2.gz IPRAZASHIUDUHO-UHFFFAOYSA-N 1 0 339.459 3.913 1 5 EHBFRO CC[NH+](CC)CCCNc1[nH]c(C)cc2nc3ccccc3c(=O)c1-2 ZINC000028763091 202176327 /nfs/dbraw/zinc/17/63/27/202176327.db2.gz OEJOXXYLDGWCSK-UHFFFAOYSA-N 1 0 338.455 3.529 1 5 EHBFRO C[NH+](C)CCNC(=O)c1cc2c3ccccc3[nH]c2c2ccccc12 ZINC000073129369 216353532 /nfs/dbraw/zinc/35/35/32/216353532.db2.gz LPXMVQSQRUPOAF-UHFFFAOYSA-N 1 0 331.419 3.766 1 5 EHBFRO CCCCc1cn(-c2ccc(CC[N+]3(C)CCCCC3)cc2)nn1 ZINC000103275275 219281583 /nfs/dbraw/zinc/28/15/83/219281583.db2.gz YZRUYXRDUBHRDA-UHFFFAOYSA-N 1 0 327.496 3.783 1 5 EHBFRO COc1ccc(C[C@@H]2c3sc(C)cc3CC[N+]2(C)C)cc1OC ZINC000013648626 717109160 /nfs/dbraw/zinc/10/91/60/717109160.db2.gz YNUBRIUFXBMGBO-MRXNPFEDSA-N 1 0 332.489 3.990 1 5 EHBFRO Cn1c2nc3ccccc3c-2c(NCCC[NH3+])c2cc([N+](=O)[O-])ccc21 ZINC000103075483 219253109 /nfs/dbraw/zinc/25/31/09/219253109.db2.gz WTHWHIMAHQBRHM-UHFFFAOYSA-N 1 0 349.394 3.500 1 5 EHBFRO C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ncsc1-c1ccccc1)C2 ZINC000169331623 226545932 /nfs/dbraw/zinc/54/59/32/226545932.db2.gz YADCYZRCWCLDTG-FDTVQSNTSA-O 1 0 344.460 3.597 1 5 EHBFRO CC[C@@H]1C[N+]2(C[C@@H](O)c3ccnc4ccc(OC)cc43)CCC1CC2 ZINC000169338013 717155984 /nfs/dbraw/zinc/15/59/84/717155984.db2.gz VSYLYJZAYCHMJI-DLKXSKQHSA-N 1 0 341.475 3.543 1 5 EHBFRO O=[N+]([O-])c1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3[NH2+]4)cnc2Cl)c1 ZINC000049784023 214032196 /nfs/dbraw/zinc/03/21/96/214032196.db2.gz PIJBUFHMIMFCEN-JGGQBBKZSA-N 1 0 329.787 3.918 1 5 EHBFRO [NH3+]CCCNc1nc2ccc([N+](=O)[O-])cc2c2[nH]c3ccccc3c21 ZINC000169309463 534616256 /nfs/dbraw/zinc/61/62/56/534616256.db2.gz CFGZWQGLNCXRCB-UHFFFAOYSA-N 1 0 335.367 3.538 1 5 EHBFRO C/C=C1/C[N+]2(C)CCc3c4c(cccc4OC)[nH]c3[C@@H]2C[C@@H]1CCO ZINC000138934963 717152066 /nfs/dbraw/zinc/15/20/66/717152066.db2.gz XTFZJJWVMDWXED-YXZNFRGUSA-N 1 0 341.475 3.569 1 5 EHBFRO CC[C@@H]1C[N+]2(c3ccnc4ccc(O[C@H](C)CO)cc43)CCC1CC2 ZINC000169338025 717155944 /nfs/dbraw/zinc/15/59/44/717155944.db2.gz XWILDVMVRIRIDF-BECRLTMWSA-N 1 0 341.475 3.752 1 5 EHBFRO COc1nn(CCCCC[NH+]2CCCCC2)c2ccc([N+](=O)[O-])cc21 ZINC000040980187 213405630 /nfs/dbraw/zinc/40/56/30/213405630.db2.gz RDUFYRBYCSZPSY-UHFFFAOYSA-N 1 0 346.431 3.609 1 5 EHBFRO CC[NH2+]CCc1cc(O)c(OC)c2c1ccc1cc(O)c(OC)cc12 ZINC000038883955 213230061 /nfs/dbraw/zinc/23/00/61/213230061.db2.gz ZXHXNCWTOJTRSO-UHFFFAOYSA-N 1 0 341.407 3.573 1 5 EHBFRO CC[N@@+]1(C)CCC[C@@H](OCC(O)(c2ccccc2)c2ccccc2)C1 ZINC000299818104 717181038 /nfs/dbraw/zinc/18/10/38/717181038.db2.gz BHFHFYHGVIXFLC-GGAORHGYSA-N 1 0 340.487 3.568 1 5 EHBFRO C[N+]12CCC(OC(=O)Nc3ncsc3-c3ccccc3)(CC1)CC2 ZINC000168708964 226220564 /nfs/dbraw/zinc/22/05/64/226220564.db2.gz BQIOIBVODMJGGO-UHFFFAOYSA-O 1 0 344.460 3.742 1 5 EHBFRO COc1ccc(C(=O)CCc2cccc([N+](C)(C)C)c2)cc1OC ZINC000013586892 717108728 /nfs/dbraw/zinc/10/87/28/717108728.db2.gz OJUCINSDRBBZBC-UHFFFAOYSA-N 1 0 328.432 3.716 1 5 EHBFRO C[N+](C)(C)CCCCOc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000299830180 717181188 /nfs/dbraw/zinc/18/11/88/717181188.db2.gz NMXSGCMODWNSCK-UHFFFAOYSA-O 1 0 342.415 3.517 1 5 EHBFRO CC(C)(CCO)[NH2+]Cc1ccc2oc3cc(Cl)ccc3c(=O)c2c1 ZINC000040874739 213396052 /nfs/dbraw/zinc/39/60/52/213396052.db2.gz XBBQAFQHYPPLAD-UHFFFAOYSA-N 1 0 345.826 3.850 1 5 EHBFRO CC(CO)(CO)[NH2+]CCCc1ccc2ccc3cccc4ccc1c2c34 ZINC000026403049 212519188 /nfs/dbraw/zinc/51/91/88/212519188.db2.gz XAVMQQTWYYBMCK-UHFFFAOYSA-N 1 0 347.458 3.850 1 5 EHBFRO CC(C)=CC[N+]1(C)C[C@H]2CC[C@H]3[C@H]4C(=O)O[C@H]([C@H]4C(C)C)[C@@H]1[C@@]23C ZINC000095912458 560057036 /nfs/dbraw/zinc/05/70/36/560057036.db2.gz JLNQFACIRZVQBS-HFKUHBJUSA-N 1 0 332.508 3.641 1 5 biogenic,in-vitro EHBFRO CC[N+](C)(CC)CCS[C@@H](N=O)C(=O)c1ccc(Cl)cc1 ZINC000169713384 717157120 /nfs/dbraw/zinc/15/71/20/717157120.db2.gz UFBOOBLHJZQTJI-OAHLLOKOSA-N 1 0 329.873 3.835 1 5 EHBFRO O=C1c2cccc3cc4ccccc4c(c32)C(=O)N1CC[NH+]1CCCC1 ZINC000003805660 210075889 /nfs/dbraw/zinc/07/58/89/210075889.db2.gz SSGYTQLQLRQNTC-UHFFFAOYSA-N 1 0 344.414 3.685 1 5 EHBFRO CC[C@H]1C[N+]2(C[C@H](O)c3ccnc4ccc(OC)cc43)CCC1CC2 ZINC000169338018 529329685 /nfs/dbraw/zinc/32/96/85/529329685.db2.gz VSYLYJZAYCHMJI-VKAFLWDJSA-N 1 0 341.475 3.543 1 5 EHBFRO O=[N+]([O-])c1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3[NH2+]4)cnc2Cl)cc1 ZINC000049784936 214032857 /nfs/dbraw/zinc/03/28/57/214032857.db2.gz GARDWGOCKJCKJY-JGGQBBKZSA-N 1 0 329.787 3.918 1 5 EHBFRO CC[C@@H]1C[N+]2(c3ccnc4ccc(O[C@@H](C)CO)cc43)CCC1CC2 ZINC000169338023 717155796 /nfs/dbraw/zinc/15/57/96/717155796.db2.gz XWILDVMVRIRIDF-XOBKXFPOSA-N 1 0 341.475 3.752 1 5 EHBFRO CC[N@+]1(C)CCC[C@@H](OCC(O)(c2ccccc2)c2ccccc2)C1 ZINC000299818100 717180984 /nfs/dbraw/zinc/18/09/84/717180984.db2.gz BHFHFYHGVIXFLC-FYYLOGMGSA-N 1 0 340.487 3.568 1 5 EHBFRO O=c1c2ccc(Cl)cc2oc2ccc(C[NH2+]CCCCCO)cc12 ZINC000040394876 213297717 /nfs/dbraw/zinc/29/77/17/213297717.db2.gz KZUVXLFWNLGFQY-UHFFFAOYSA-N 1 0 345.826 3.852 1 5 EHBFRO COc1ccc(C[C@@H]2c3c(cccc3OC)CC[N+]2(C)C)cc1OC ZINC000013648596 717109362 /nfs/dbraw/zinc/10/93/62/717109362.db2.gz FBZSSIGVCCAGPO-QGZVFWFLSA-N 1 0 342.459 3.629 1 5 EHBFRO Cc1noc(C)c1[C@@H](c1ccc(C(C)C)cc1)N1CC[N+](C)(C)CC1 ZINC000028250452 717115787 /nfs/dbraw/zinc/11/57/87/717115787.db2.gz HGXVOQYDMPTWTI-OAQYLSRUSA-N 1 0 342.507 3.896 1 5 EHBFRO O=[N+]([O-])c1ccc(-c2cn(Cc3ccccc3)c3c2C[NH2+]CC3)cc1 ZINC000066111803 215014850 /nfs/dbraw/zinc/01/48/50/215014850.db2.gz RRNFUERFLAQKGW-UHFFFAOYSA-N 1 0 333.391 3.757 1 5 EHBFRO Cc1cc([N+](=O)[O-])cc(C)c1NC(=O)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000035090978 213008448 /nfs/dbraw/zinc/00/84/48/213008448.db2.gz ZDGAQBFRLOVSLH-DOTOQJQBSA-N 1 0 345.443 3.805 1 5 EHBFRO Cn1c2ccccc2c2c1c1cc([N+](=O)[O-])ccc1nc2NCCC[NH3+] ZINC000169309498 534711761 /nfs/dbraw/zinc/71/17/61/534711761.db2.gz SWOOLGGRJYZVMR-UHFFFAOYSA-N 1 0 349.394 3.549 1 5 EHBFRO CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CC[N+](C)(C)C)O2 ZINC000003644946 210069752 /nfs/dbraw/zinc/06/97/52/210069752.db2.gz PUJGAVIVUXDQII-FQEVSTJZSA-N 1 0 334.480 3.717 1 5 EHBFRO C[N+](C)(C)C[C@@H]1C[S@@](=O)C(C2CCCCC2)(C2CCCCC2)O1 ZINC000029405902 717118574 /nfs/dbraw/zinc/11/85/74/717118574.db2.gz LRBPZOOGQFAYKA-JPYJTQIMSA-N 1 0 342.569 3.697 1 5 EHBFRO CC[C@H]1C[N+]2(c3ccnc4ccc(O[C@@H](C)CO)cc43)CCC1CC2 ZINC000169338024 717155784 /nfs/dbraw/zinc/15/57/84/717155784.db2.gz XWILDVMVRIRIDF-RVSBLVPGSA-N 1 0 341.475 3.752 1 5 EHBFRO COc1cccc2c1-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC000014775389 717111444 /nfs/dbraw/zinc/11/14/44/717111444.db2.gz PJMREESVDOVRFB-HNNXBMFYSA-N 1 0 340.443 3.609 1 5 EHBFRO O=[N+]([O-])c1cccc(NC2CC[NH+](CCc3ccccc3)CC2)c1 ZINC000066112593 215014567 /nfs/dbraw/zinc/01/45/67/215014567.db2.gz RRDJISZCFWVOSZ-UHFFFAOYSA-N 1 0 325.412 3.714 1 5 EHBFRO CCc1ccc2c3c1cc1ccccc1c3C(=O)N(CC[NH+](C)C)C2=O ZINC000003805651 210074528 /nfs/dbraw/zinc/07/45/28/210074528.db2.gz AUEBOFAZJRKWRR-UHFFFAOYSA-N 1 0 346.430 3.713 1 5 EHBFRO C[C@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)C1CCCC1 ZINC000043174486 717128492 /nfs/dbraw/zinc/12/84/92/717128492.db2.gz DVRRHBYHAIRKEY-NRFANRHFSA-N 1 0 330.492 3.917 1 5 EHBFRO CC(C)(C)c1cc(I)c2c(c1)C[N+](C)(C)CO2 ZINC000040510696 213327837 /nfs/dbraw/zinc/32/78/37/213327837.db2.gz DAQWTAXOSJRBLT-UHFFFAOYSA-N 1 0 346.232 3.515 1 5 EHBFRO COc1ccc2c[n+](C)c3c4cc(OC)c(OC)cc4ccc3c2c1 ZINC000001766252 209791486 /nfs/dbraw/zinc/79/14/86/209791486.db2.gz ZHBJDQOYJOFWMX-UHFFFAOYSA-N 1 0 334.395 3.997 1 5 EHBFRO COc1ccc(C(=O)CCc2ccc([N+](C)(C)C)cc2)cc1OC ZINC000013586894 717108523 /nfs/dbraw/zinc/10/85/23/717108523.db2.gz ZDNNJSHEGAEPON-UHFFFAOYSA-N 1 0 328.432 3.716 1 5 EHBFRO COc1ccc(C[C@@H]2c3c(C)cccc3CC[N+]2(C)C)cc1OC ZINC000013648578 717109357 /nfs/dbraw/zinc/10/93/57/717109357.db2.gz GGUYFWPRAKHTRR-GOSISDBHSA-N 1 0 326.460 3.929 1 5 EHBFRO C/C=C1/C[N+]2(C)CCc3c4cc(OC)ccc4[nH]c3[C@@H]2C[C@@H]1CCO ZINC000157515070 717154633 /nfs/dbraw/zinc/15/46/33/717154633.db2.gz QNSAJLWBAFIKQV-XLSIWZLYSA-N 1 0 341.475 3.569 1 5 EHBFRO Cn1c2nc3ccccc3c-2c(N2CCC[N@H+](C)CC2)c2ccccc21 ZINC000102995238 219247052 /nfs/dbraw/zinc/24/70/52/219247052.db2.gz NMIBYIDEAZDTFA-UHFFFAOYSA-N 1 0 344.462 3.973 1 5 EHBFRO COc1cc2ccc3c4ccc5c(c4c[n+](C)c3c2cc1OC)OCO5 ZINC000095558925 218436879 /nfs/dbraw/zinc/43/68/79/218436879.db2.gz GCMRCOZBMXMOLR-UHFFFAOYSA-N 1 0 348.378 3.717 1 5 EHBFRO CC[C@@H]1C[N+]2(C[C@H](O)c3ccnc4ccc(OC)cc43)CCC1CC2 ZINC000169338016 717155788 /nfs/dbraw/zinc/15/57/88/717155788.db2.gz VSYLYJZAYCHMJI-CWYKBMLVSA-N 1 0 341.475 3.543 1 5 EHBFRO O=[N+]([O-])c1cccnc1Nc1ccc2[nH]cc(C[C@H]3CCC[NH2+]3)c2c1 ZINC000003793344 210074926 /nfs/dbraw/zinc/07/49/26/210074926.db2.gz QGSFFVWTEIOHEG-CYBMUJFWSA-N 1 0 337.383 3.509 1 5 EHBFRO COc1cccc2c(=O)c3c(NCC[NH+](C)C)ccc(C)c3sc12 ZINC000100824883 219108078 /nfs/dbraw/zinc/10/80/78/219108078.db2.gz OVKJFWXZYPILKA-UHFFFAOYSA-N 1 0 342.464 3.705 1 5 EHBFRO C[N@@H+]1CC[C@@H](c2c[nH]c3ccc(Nc4ncccc4[N+](=O)[O-])cc32)C1 ZINC000003793349 210075088 /nfs/dbraw/zinc/07/50/88/210075088.db2.gz GKTWNPQNDWIPDK-GFCCVEGCSA-N 1 0 337.383 3.634 1 5 EHBFRO C[NH+](C)CCCNC(=O)c1cc2c3ccccc3[nH]c2c2ncccc12 ZINC000043023794 213553569 /nfs/dbraw/zinc/55/35/69/213553569.db2.gz KMSICYHMYZLMPW-UHFFFAOYSA-N 1 0 346.434 3.551 1 5 EHBFRO CC[C@H]1C[N+]2(C)[C@H]3C[C@@H]1[C@H](COC)[C@@H]2Cc1c2ccccc2[nH]c13 ZINC000238741843 717162074 /nfs/dbraw/zinc/16/20/74/717162074.db2.gz OMYANIJGKRZYET-FZFXGXIWSA-N 1 0 325.476 3.903 1 5 EHBFRO CC(CO)(CO)[NH2+]Cc1c2ccccc2cc2c3ccccc3ccc21 ZINC000003791637 210075609 /nfs/dbraw/zinc/07/56/09/210075609.db2.gz GTQNWVSUQFDBIJ-UHFFFAOYSA-N 1 0 345.442 3.979 1 5 EHBFRO C/C=C1/C[N+]2(C)C[C@H]3c4c5ccccc5[nH]c4[C@@H]2C[C@@H]1[C@@H]3C(=O)OC ZINC000238766863 717163173 /nfs/dbraw/zinc/16/31/73/717163173.db2.gz BMVSWAFBXGXBMT-XOKSGBDWSA-N 1 0 337.443 3.522 1 5 EHBFRO CC(C)c1nc2ccc(NCC[NH+](C)C)c3c2n1c1ccccc1c3=O ZINC000101361809 219123861 /nfs/dbraw/zinc/12/38/61/219123861.db2.gz GGKGSLMQEISZNM-UHFFFAOYSA-N 1 0 348.450 3.536 1 5 EHBFRO C[NH+](C)CCCCCNc1ccc2ncn3c2c1c(=O)c1ccccc13 ZINC000100933665 219111671 /nfs/dbraw/zinc/11/16/71/219111671.db2.gz CWBRVRDRRPWNKO-UHFFFAOYSA-N 1 0 348.450 3.583 1 5 EHBFRO COc1ccc(C[C@H]2c3c(C)cccc3CC[N+]2(C)C)cc1OC ZINC000013648581 717109608 /nfs/dbraw/zinc/10/96/08/717109608.db2.gz GGUYFWPRAKHTRR-SFHVURJKSA-N 1 0 326.460 3.929 1 5 EHBFRO CC[C@H]1C[N+]2(C)[C@H]3C[C@@H]1[C@@H](COC)[C@@H]2Cc1c2ccccc2[nH]c13 ZINC000238740706 717162343 /nfs/dbraw/zinc/16/23/43/717162343.db2.gz OMYANIJGKRZYET-COMZVXSZSA-N 1 0 325.476 3.903 1 5 EHBFRO COc1ccc(C[C@H]2c3c(cccc3OC)CC[N+]2(C)C)cc1OC ZINC000013648599 717109203 /nfs/dbraw/zinc/10/92/03/717109203.db2.gz FBZSSIGVCCAGPO-KRWDZBQOSA-N 1 0 342.459 3.629 1 5 EHBFRO CC[N+](C)(CC)CCS[C@H](N=O)C(=O)c1ccc(Cl)cc1 ZINC000169713385 717156933 /nfs/dbraw/zinc/15/69/33/717156933.db2.gz UFBOOBLHJZQTJI-HNNXBMFYSA-N 1 0 329.873 3.835 1 5 EHBFRO CC[C@H]1C[N+]2(c3ccnc4ccc(O[C@H](C)CO)cc43)CCC1CC2 ZINC000169338027 717155829 /nfs/dbraw/zinc/15/58/29/717155829.db2.gz XWILDVMVRIRIDF-PDGDHHFCSA-N 1 0 341.475 3.752 1 5 EHBFRO C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2 ZINC000103279960 219282340 /nfs/dbraw/zinc/28/23/40/219282340.db2.gz LHTBYFHEOLPZFV-OZWAEMERSA-N 1 0 330.492 3.995 1 5 EHBFRO C[NH+](C)Cc1ccc(-c2ccc(Nc3[nH]ccc3[N+](=O)[O-])cc2)o1 ZINC000100963915 219113076 /nfs/dbraw/zinc/11/30/76/219113076.db2.gz YBFZUVTZSXFCMB-UHFFFAOYSA-N 1 0 326.356 3.988 1 5 EHBFRO C[C@@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)C1CCCC1 ZINC000073281078 717134114 /nfs/dbraw/zinc/13/41/14/717134114.db2.gz DVRRHBYHAIRKEY-OAQYLSRUSA-N 1 0 330.492 3.917 1 5 EHBFRO Oc1ccc2c(c1)c1cc3c(cc1c1c2C[C@@H]2CCC[N@H+]2C1)OCO3 ZINC000072125759 216016957 /nfs/dbraw/zinc/01/69/57/216016957.db2.gz PSMOPYBBMRKITH-LBPRGKRZSA-N 1 0 333.387 3.948 1 5 EHBFRO C[C@@H](CN1c2ccccc2Sc2ccccc21)[N+](C)(C)CCO ZINC000002038911 717094290 /nfs/dbraw/zinc/09/42/90/717094290.db2.gz PDSVTRQOBUIQBQ-HNNXBMFYSA-N 1 0 329.489 3.747 1 5 EHBFRO C[N+](C)(C)C[C@@H]1C[S@](=O)C(C2CCCCC2)(C2CCCCC2)O1 ZINC000029405905 212664774 /nfs/dbraw/zinc/66/47/74/212664774.db2.gz LRBPZOOGQFAYKA-WZONZLPQSA-N 1 0 342.569 3.697 1 5 EHBFRO