smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([C@@H]2CCC[N@@H+](CCOc3cccc(C#N)c3)C2)[nH]n1 ZINC000078901022 398996998 /nfs/dbraw/zinc/99/69/98/398996998.db2.gz WVZRJMKHLDKGLV-MRXNPFEDSA-N 1 1 310.401 2.848 40 30 DFEBMO Cc1cc([C@@H]2CCC[N@H+](CCOc3cccc(C#N)c3)C2)n[nH]1 ZINC000078901022 398997003 /nfs/dbraw/zinc/99/70/03/398997003.db2.gz WVZRJMKHLDKGLV-MRXNPFEDSA-N 1 1 310.401 2.848 40 30 DFEBMO Cc1cc([C@@H]2CCC[N@@H+](CCOc3cccc(C#N)c3)C2)n[nH]1 ZINC000078901022 398997006 /nfs/dbraw/zinc/99/70/06/398997006.db2.gz WVZRJMKHLDKGLV-MRXNPFEDSA-N 1 1 310.401 2.848 40 30 DFEBMO CC(C)(C)OC(=O)N[C@@H]1CC[N@@H+](Cc2ccc(C#N)cc2)C1 ZINC000067801176 425913388 /nfs/dbraw/zinc/91/33/88/425913388.db2.gz MWYNWWZIPFHYKX-OAHLLOKOSA-N 1 1 301.390 2.657 40 30 DFEBMO O/N=C1/[C@H]([NH+]2CCN(c3ccccc3F)CC2)[C@@H]2CC[C@H]1C2 ZINC000035191334 425843260 /nfs/dbraw/zinc/84/32/60/425843260.db2.gz PVJIMJVUYIAZIX-KLKZIWFGSA-N 1 1 303.381 2.576 40 30 DFEBMO N#Cc1cccc(C[N@@H+]2CC[C@H]3[C@@H]2CCC(=O)N3CC2CC2)c1 ZINC000096186272 426404764 /nfs/dbraw/zinc/40/47/64/426404764.db2.gz UDDYRUSNBWTDIG-ROUUACIJSA-N 1 1 309.413 2.534 40 30 DFEBMO C=CCN1CC[C@@]2(CCC[N@H+](Cc3ccc(F)cc3)C2)C1=O ZINC000096224159 426409333 /nfs/dbraw/zinc/40/93/33/426409333.db2.gz PKDJXZYRYFUTNL-GOSISDBHSA-N 1 1 302.393 2.826 40 30 DFEBMO O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000100965988 426483550 /nfs/dbraw/zinc/48/35/50/426483550.db2.gz AAVITEKHCNORNJ-OKZSJMTASA-N 1 1 303.381 2.576 40 30 DFEBMO C=CCc1cc(CN(C)C[C@H]2CC[N@@H+](C)C2)cc(OC)c1O ZINC000057811506 184055645 /nfs/dbraw/zinc/05/56/45/184055645.db2.gz JORZCOJJOBZATR-AWEZNQCLSA-N 1 1 304.434 2.513 40 30 DFEBMO N#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000058819617 425898390 /nfs/dbraw/zinc/89/83/90/425898390.db2.gz SARHLMHOTDDXFF-UHFFFAOYSA-N 1 1 322.368 2.789 40 30 DFEBMO NC(=[NH2+])NN=C(N=Nc1ccccc1)c1cccc2cccnc21 ZINC000031672439 425835837 /nfs/dbraw/zinc/83/58/37/425835837.db2.gz TUDUDEOSTLBRDL-BDYHNOOOSA-N 1 1 317.356 2.954 40 30 DFEBMO C=CCOC[C@@]12CCCO[C@@H]1CC[N@@H+](Cc1ccccn1)C2 ZINC000096039608 426388971 /nfs/dbraw/zinc/38/89/71/426388971.db2.gz TZHTYEZWJSVTKP-MSOLQXFVSA-N 1 1 302.418 2.655 40 30 DFEBMO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)c1ccc(OC)cc1)C2 ZINC000096214759 426407692 /nfs/dbraw/zinc/40/76/92/426407692.db2.gz GAMTXFZFFLDREX-LJQANCHMSA-N 1 1 314.429 2.952 40 30 DFEBMO N#Cc1cccc(C[N@H+]2CCc3ncnc(NC4CC4)c3CC2)c1 ZINC000096255469 426411720 /nfs/dbraw/zinc/41/17/20/426411720.db2.gz UYIPQWUKTPETTN-UHFFFAOYSA-N 1 1 319.412 2.523 40 30 DFEBMO C[C@H](NC(=O)N1CCCC[C@H]1c1cn[nH]c1)C1=CC[N@@H+](C)CC1 ZINC000329324056 427089909 /nfs/dbraw/zinc/08/99/09/427089909.db2.gz VJZVOZKUTPXFKL-BBRMVZONSA-N 1 1 317.437 2.501 40 30 DFEBMO CC#C[C@@](O)(C(=O)O[C@H]1C[C@H](C)[N@@H+](C)C(C)(C)C1)C1CCCC1 ZINC000005601272 181262228 /nfs/dbraw/zinc/26/22/28/181262228.db2.gz BQMGCDFTZFMGQF-QOKNQOGYSA-N 1 1 321.461 2.736 40 30 DFEBMO C=CCOC[C@H]1Cn2nccc2C[N@H+](Cc2ccc(C)o2)C1 ZINC000096059223 193510789 /nfs/dbraw/zinc/51/07/89/193510789.db2.gz SKUDMFHCWFFBBZ-OAHLLOKOSA-N 1 1 301.390 2.619 40 30 DFEBMO C=CCOC[C@H]1Cn2nccc2C[N@@H+](Cc2ccc(C)o2)C1 ZINC000096059223 193510791 /nfs/dbraw/zinc/51/07/91/193510791.db2.gz SKUDMFHCWFFBBZ-OAHLLOKOSA-N 1 1 301.390 2.619 40 30 DFEBMO N#Cc1ccsc1N1CC[C@@H]([N@@H+]2C[C@@H]3CC=CC[C@@H]3C2)C1=O ZINC000083211976 542501587 /nfs/dbraw/zinc/50/15/87/542501587.db2.gz LRGYWHDCJAXVFG-QLFBSQMISA-N 1 1 313.426 2.623 40 30 DFEBMO NC(=[NH2+])NN=C(N=Nc1ccccc1)c1cccc2cccnc21 ZINC000103916633 425954994 /nfs/dbraw/zinc/95/49/94/425954994.db2.gz TUDUDEOSTLBRDL-YTEQCHQYSA-N 1 1 317.356 2.954 40 30 DFEBMO C=CCOC[C@@H]1CCC[C@@]12C[N@H+](Cc1c(C)noc1C)CCO2 ZINC000096159892 426403339 /nfs/dbraw/zinc/40/33/39/426403339.db2.gz DPIPHUIGISSPRP-FUHWJXTLSA-N 1 1 320.433 2.865 40 30 DFEBMO C=CCOC[C@@H]1CCC[C@@]12C[N@@H+](Cc1c(C)noc1C)CCO2 ZINC000096159892 426403343 /nfs/dbraw/zinc/40/33/43/426403343.db2.gz DPIPHUIGISSPRP-FUHWJXTLSA-N 1 1 320.433 2.865 40 30 DFEBMO C=CCOC[C@]12CCCO[C@@H]1CC[N@@H+](Cc1ccncc1)C2 ZINC000096056896 426393361 /nfs/dbraw/zinc/39/33/61/426393361.db2.gz LXJBNZITCVKFIJ-QZTJIDSGSA-N 1 1 302.418 2.655 40 30 DFEBMO C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@H+](Cc1cccc(C)n1)C2 ZINC000096223570 426408755 /nfs/dbraw/zinc/40/87/55/426408755.db2.gz PMRPRJSQMBDGMP-ZWKOTPCHSA-N 1 1 302.418 2.716 40 30 DFEBMO CN(C)C(=O)CSC(=[NH2+])Nc1ccc(Cl)c(Cl)c1 ZINC000255187909 427247712 /nfs/dbraw/zinc/24/77/12/427247712.db2.gz HOBNPQQTNQTXDD-UHFFFAOYSA-N 1 1 306.218 2.761 40 30 DFEBMO C=CCN1CC[NH2+][C@H](Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000072352837 191129488 /nfs/dbraw/zinc/12/94/88/191129488.db2.gz JLLZMQXBNSLLMF-LJQANCHMSA-N 1 1 306.409 2.883 40 30 DFEBMO C=CCOC[C@@H]1Cn2nccc2C[N@H+](Cc2ccc(C)o2)C1 ZINC000096059224 426395350 /nfs/dbraw/zinc/39/53/50/426395350.db2.gz SKUDMFHCWFFBBZ-HNNXBMFYSA-N 1 1 301.390 2.619 40 30 DFEBMO C=CCOC[C@@H]1Cn2nccc2C[N@@H+](Cc2ccc(C)o2)C1 ZINC000096059224 426395351 /nfs/dbraw/zinc/39/53/51/426395351.db2.gz SKUDMFHCWFFBBZ-HNNXBMFYSA-N 1 1 301.390 2.619 40 30 DFEBMO C=CCN1C(=O)CCC[C@]12CCC[N@@H+](Cc1csc(C)n1)C2 ZINC000096229988 426409596 /nfs/dbraw/zinc/40/95/96/426409596.db2.gz VHSQMDMMLQUSCY-QGZVFWFLSA-N 1 1 319.474 2.985 40 30 DFEBMO C=CCN1C(=O)CCC[C@]12CCC[N@H+](Cc1csc(C)n1)C2 ZINC000096229988 426409598 /nfs/dbraw/zinc/40/95/98/426409598.db2.gz VHSQMDMMLQUSCY-QGZVFWFLSA-N 1 1 319.474 2.985 40 30 DFEBMO COc1ccc(CC[N@@H+](C)[C@@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)cc1OC ZINC000100965711 426483546 /nfs/dbraw/zinc/48/35/46/426483546.db2.gz DWESLDMVRSOQTP-WFMCJUGISA-N 1 1 318.417 2.807 40 30 DFEBMO C=CCNC(=O)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000225573978 426607614 /nfs/dbraw/zinc/60/76/14/426607614.db2.gz WGQONJHBIIOFDP-UHFFFAOYSA-N 1 1 310.800 2.993 40 30 DFEBMO C=CCN1CC[NH2+][C@@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000072352854 191129270 /nfs/dbraw/zinc/12/92/70/191129270.db2.gz CCLANEDBIIXTEI-INIZCTEOSA-N 1 1 312.438 2.944 40 30 DFEBMO N#Cc1ccsc1N1CC[C@H]([N@@H+]2C[C@@H]3CC=CC[C@@H]3C2)C1=O ZINC000083211972 542501762 /nfs/dbraw/zinc/50/17/62/542501762.db2.gz LRGYWHDCJAXVFG-ZNMIVQPWSA-N 1 1 313.426 2.623 40 30 DFEBMO CCN1c2ccc(/C=[NH+]/NC(N)=S)cc2[C@H](C)CC1(C)C ZINC000208304345 542868918 /nfs/dbraw/zinc/86/89/18/542868918.db2.gz VDVOFVQRKHWSIW-VDCVXVNISA-N 1 1 304.463 2.966 40 30 DFEBMO CO[C@H]1CC[N@@H+](Cc2cccc(C#N)c2)[C@H]1Cc1cccnc1 ZINC000096069927 426397014 /nfs/dbraw/zinc/39/70/14/426397014.db2.gz JUFSQQPYAAVBST-OALUTQOASA-N 1 1 307.397 2.785 40 30 DFEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3ccc(OC)cc3)C[C@H]2C)C1=O ZINC000096201674 426406867 /nfs/dbraw/zinc/40/68/67/426406867.db2.gz WIUMEXOXGKLAIH-DNVCBOLYSA-N 1 1 314.429 2.552 40 30 DFEBMO C=CCOC[C@]12CCCO[C@H]1CC[N@@H+](Cc1cc(C)on1)C2 ZINC000096039697 426389850 /nfs/dbraw/zinc/38/98/50/426389850.db2.gz IHTOIZLPOKFAMJ-DLBZAZTESA-N 1 1 306.406 2.557 40 30 DFEBMO C=CCOC[C@]12CCCO[C@H]1CC[N@H+](Cc1cc(C)on1)C2 ZINC000096039697 426389853 /nfs/dbraw/zinc/38/98/53/426389853.db2.gz IHTOIZLPOKFAMJ-DLBZAZTESA-N 1 1 306.406 2.557 40 30 DFEBMO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1ccc(OC)cc1 ZINC000096057823 426393664 /nfs/dbraw/zinc/39/36/64/426393664.db2.gz LUOWRHTVPPMFPI-RCCFBDPRSA-N 1 1 303.402 2.630 40 30 DFEBMO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1ccc(OC)cc1 ZINC000096057823 426393667 /nfs/dbraw/zinc/39/36/67/426393667.db2.gz LUOWRHTVPPMFPI-RCCFBDPRSA-N 1 1 303.402 2.630 40 30 DFEBMO COc1ccc(/C=C\C(=O)C(C)(C)C[N@@H+](C)CCN(C)C)cc1 ZINC000031961506 295053223 /nfs/dbraw/zinc/05/32/23/295053223.db2.gz UXGSZDZEFKHCQW-XFXZXTDPSA-N 1 1 318.461 2.797 40 30 DFEBMO Cc1ccc(C[NH+]2CCN(/N=C\c3cccn3C)CC2)c(C)c1 ZINC000019902401 182162527 /nfs/dbraw/zinc/16/25/27/182162527.db2.gz XLHBGFNIAHRYER-ZHZULCJRSA-N 1 1 310.445 2.794 40 30 DFEBMO C=CCOC[C@@]12CCCO[C@@H]1CC[N@H+](Cc1c(C)noc1C)C2 ZINC000107711633 426001466 /nfs/dbraw/zinc/00/14/66/426001466.db2.gz SCICPNYKZJMYTH-MSOLQXFVSA-N 1 1 320.433 2.865 40 30 DFEBMO C=CCOC[C@H]1Cn2nccc2C[N@H+](Cc2ccsc2)C1 ZINC000096189007 426405158 /nfs/dbraw/zinc/40/51/58/426405158.db2.gz QQLOIQWDAVLFCB-OAHLLOKOSA-N 1 1 303.431 2.779 40 30 DFEBMO C=CCOC[C@H]1Cn2nccc2C[N@@H+](Cc2ccsc2)C1 ZINC000096189007 426405160 /nfs/dbraw/zinc/40/51/60/426405160.db2.gz QQLOIQWDAVLFCB-OAHLLOKOSA-N 1 1 303.431 2.779 40 30 DFEBMO C=CCOC[C@@H]1c2c(ncn2C)CC[N@H+]1Cc1cccs1 ZINC000096187703 426405351 /nfs/dbraw/zinc/40/53/51/426405351.db2.gz IAGDPMXGJDCPQN-OAHLLOKOSA-N 1 1 303.431 2.784 40 30 DFEBMO C=CCOC[C@@H]1c2c(ncn2C)CC[N@@H+]1Cc1cccs1 ZINC000096187703 426405356 /nfs/dbraw/zinc/40/53/56/426405356.db2.gz IAGDPMXGJDCPQN-OAHLLOKOSA-N 1 1 303.431 2.784 40 30 DFEBMO C=CCOC[C@@]12CCCO[C@H]1CC[N@@H+](Cc1ccncc1)C2 ZINC000096056897 426391994 /nfs/dbraw/zinc/39/19/94/426391994.db2.gz LXJBNZITCVKFIJ-ROUUACIJSA-N 1 1 302.418 2.655 40 30 DFEBMO C=CCO[C@@H]1CO[C@]2(C1)CCC[N@H+](Cc1cccc(C)n1)C2 ZINC000096223568 426409605 /nfs/dbraw/zinc/40/96/05/426409605.db2.gz PMRPRJSQMBDGMP-ROUUACIJSA-N 1 1 302.418 2.716 40 30 DFEBMO C=CCN1C(=O)CCC[C@@]12CCC[N@@H+](Cc1csc(C)n1)C2 ZINC000096229989 426410028 /nfs/dbraw/zinc/41/00/28/426410028.db2.gz VHSQMDMMLQUSCY-KRWDZBQOSA-N 1 1 319.474 2.985 40 30 DFEBMO C=CCN1C(=O)CCC[C@@]12CCC[N@H+](Cc1csc(C)n1)C2 ZINC000096229989 426410032 /nfs/dbraw/zinc/41/00/32/426410032.db2.gz VHSQMDMMLQUSCY-KRWDZBQOSA-N 1 1 319.474 2.985 40 30 DFEBMO O/N=C1\[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)[C@@H]2CC[C@H]1C2 ZINC000100965986 426483411 /nfs/dbraw/zinc/48/34/11/426483411.db2.gz AAVITEKHCNORNJ-QYGSMAHLSA-N 1 1 303.381 2.576 40 30 DFEBMO C=CC[C@@]1(C(=O)OC)C(=O)C[C@H]2CC[C@@H]1[N@@H+]2Cc1ccccc1 ZINC000072340213 191126944 /nfs/dbraw/zinc/12/69/44/191126944.db2.gz IPHBOTWIMLHDTN-GJYPPUQNSA-N 1 1 313.397 2.728 40 30 DFEBMO C=CCOC[C@H]1Cn2nccc2C[N@@H+](Cc2cccs2)C1 ZINC000096059220 426395537 /nfs/dbraw/zinc/39/55/37/426395537.db2.gz JHMZRIKNPVSZEZ-CQSZACIVSA-N 1 1 303.431 2.779 40 30 DFEBMO N#Cc1cccc(N2C[C@@]3(CC[N@@H+](Cc4ccco4)C3)CC2=O)c1 ZINC000096238887 426411882 /nfs/dbraw/zinc/41/18/82/426411882.db2.gz MZXPCIPMGMENOM-IBGZPJMESA-N 1 1 321.380 2.780 40 30 DFEBMO Cn1cc(CNC[C@H]2CC[N@H+](Cc3ccccc3)C2)cc1C#N ZINC000192925638 427635802 /nfs/dbraw/zinc/63/58/02/427635802.db2.gz PJWKPAOUCKDCFG-QGZVFWFLSA-N 1 1 308.429 2.508 40 30 DFEBMO Cn1cc(CNC[C@H]2CC[N@@H+](Cc3ccccc3)C2)cc1C#N ZINC000192925638 427635808 /nfs/dbraw/zinc/63/58/08/427635808.db2.gz PJWKPAOUCKDCFG-QGZVFWFLSA-N 1 1 308.429 2.508 40 30 DFEBMO Cn1cc(C[NH2+]C[C@H]2CCN(Cc3ccccc3)C2)cc1C#N ZINC000192925638 427635811 /nfs/dbraw/zinc/63/58/11/427635811.db2.gz PJWKPAOUCKDCFG-QGZVFWFLSA-N 1 1 308.429 2.508 40 30 DFEBMO CN1c2ccccc2C(C)(C)[C@@]12Cc1c(c(C#N)c[nH+]c1N)N2 ZINC000001567914 290320789 /nfs/dbraw/zinc/32/07/89/290320789.db2.gz ZELSBLUILZTHFW-GOSISDBHSA-N 1 1 305.385 2.627 40 30 DFEBMO N#CCC(=O)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000195567618 338909125 /nfs/dbraw/zinc/90/91/25/338909125.db2.gz BFPWQYUVWCOLSX-UHFFFAOYSA-N 1 1 317.392 2.814 40 30 DFEBMO CCN1CC[NH+]([C@@H](C)CNc2cc(C#N)c3ccccc3n2)CC1 ZINC000079016689 426188943 /nfs/dbraw/zinc/18/89/43/426188943.db2.gz NWONEJNWVPWWHR-HNNXBMFYSA-N 1 1 323.444 2.544 40 30 DFEBMO CCN1CC[NH+]([C@H](C)CNc2ccc(C#N)c(Cl)c2)CC1 ZINC000084789273 426245102 /nfs/dbraw/zinc/24/51/02/426245102.db2.gz LWPKZRZGPNFAGP-CYBMUJFWSA-N 1 1 306.841 2.650 40 30 DFEBMO C=CCOCc1nn(C)c2c1C[N@@H+](Cc1cccs1)CC2 ZINC000096084900 426396586 /nfs/dbraw/zinc/39/65/86/426396586.db2.gz FCADGLXPNKAPOB-UHFFFAOYSA-N 1 1 303.431 2.743 40 30 DFEBMO C=CCOCc1nn(C)c2c1C[N@H+](Cc1cccs1)CC2 ZINC000096084900 426396590 /nfs/dbraw/zinc/39/65/90/426396590.db2.gz FCADGLXPNKAPOB-UHFFFAOYSA-N 1 1 303.431 2.743 40 30 DFEBMO C=CC[N@@H+](C[C@@H](C)c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000195572856 426538635 /nfs/dbraw/zinc/53/86/35/426538635.db2.gz CZCIUBSUYICZBK-CZUORRHYSA-N 1 1 311.422 2.604 40 30 DFEBMO C=CC[N@H+](C[C@@H](C)c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000195572856 426538639 /nfs/dbraw/zinc/53/86/39/426538639.db2.gz CZCIUBSUYICZBK-CZUORRHYSA-N 1 1 311.422 2.604 40 30 DFEBMO N#Cc1cccc(C[N@H+]2CCc3ncnc(C4CC4)c3CC2)c1 ZINC000096255083 283205500 /nfs/dbraw/zinc/20/55/00/283205500.db2.gz CQNQWEZXFMOWFL-UHFFFAOYSA-N 1 1 304.397 2.826 40 30 DFEBMO Cc1c(C(=O)C=Cc2ccccc2)[n+](=O)c2ccccc2n1O ZINC000138190892 398877193 /nfs/dbraw/zinc/87/71/93/398877193.db2.gz LDDSKWFBAFJHJV-QXMHVHEDSA-N 1 1 307.329 2.998 40 30 DFEBMO CCc1cnc(CN(C)[C@@H]2CC[N@@H+](Cc3ccc(C#N)cc3)C2)o1 ZINC000078891975 398995582 /nfs/dbraw/zinc/99/55/82/398995582.db2.gz ZBDHYSCLRMNGAC-QGZVFWFLSA-N 1 1 324.428 2.815 40 30 DFEBMO Cc1ccc(C[NH+]2CCN(/N=C/c3cccn3C)CC2)c(C)c1 ZINC000019902403 182162247 /nfs/dbraw/zinc/16/22/47/182162247.db2.gz XLHBGFNIAHRYER-XSFVSMFZSA-N 1 1 310.445 2.794 40 30 DFEBMO C[C@@H]1C/C(=N\OC(=O)COc2ccc(Cl)cc2)[C@@H](C)C[N@H+]1C ZINC000005124151 425623809 /nfs/dbraw/zinc/62/38/09/425623809.db2.gz BHRGAIXACRWESQ-APPTVTTBSA-N 1 1 324.808 2.978 40 30 DFEBMO C=CCOC[C@@H]1Cn2nccc2C[N@H+](Cc2cccc(C#N)c2)C1 ZINC000096189018 426404307 /nfs/dbraw/zinc/40/43/07/426404307.db2.gz VFKDVHSTEKOSNE-SFHVURJKSA-N 1 1 322.412 2.589 40 30 DFEBMO C=CCOC[C@@H]1Cn2nccc2C[N@@H+](Cc2cccc(C#N)c2)C1 ZINC000096189018 426404311 /nfs/dbraw/zinc/40/43/11/426404311.db2.gz VFKDVHSTEKOSNE-SFHVURJKSA-N 1 1 322.412 2.589 40 30 DFEBMO C=CCn1c(=O)ccc2c1CC[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000096196665 426406625 /nfs/dbraw/zinc/40/66/25/426406625.db2.gz HRJFJFJUPXMJDV-UHFFFAOYSA-N 1 1 312.388 2.774 40 30 DFEBMO C=CCOC[C@@H]1C[C@H]2OCC[N@@H+](Cc3ccc(OC)cc3)[C@@H]2C1 ZINC000096250428 426410980 /nfs/dbraw/zinc/41/09/80/426410980.db2.gz UBWIQQSATYOPCN-QXAKKESOSA-N 1 1 317.429 2.877 40 30 DFEBMO C=CCOC[C@@H]1C[C@H]2OCC[N@H+](Cc3ccc(OC)cc3)[C@@H]2C1 ZINC000096250428 426410982 /nfs/dbraw/zinc/41/09/82/426410982.db2.gz UBWIQQSATYOPCN-QXAKKESOSA-N 1 1 317.429 2.877 40 30 DFEBMO CCN1c2ccc(/C=[NH+]/NC(N)=S)cc2C(C)=CC1(C)C ZINC000208506892 276254199 /nfs/dbraw/zinc/25/41/99/276254199.db2.gz NDTCVTRBQHQZQI-VCHYOVAHSA-N 1 1 302.447 2.876 40 30 DFEBMO Cc1cc2c(cc1/C=[NH+]/NC(N)=S)[C@@H](C)CC(C)(C)N2C ZINC000208209621 278749684 /nfs/dbraw/zinc/74/96/84/278749684.db2.gz KCWNJTPGRKBVRU-KECVIQKOSA-N 1 1 304.463 2.884 40 30 DFEBMO O/N=C1\CCCCCC[C@H]1[NH+]1CCN(c2ccccn2)CC1 ZINC000005605183 181262867 /nfs/dbraw/zinc/26/28/67/181262867.db2.gz XUNTZXLZCYEQPG-ORMOWBNMSA-N 1 1 302.422 2.757 40 30 DFEBMO N#Cc1ccc(S(=O)(=O)CC[N@H+]2CC[C@H]3CCCC[C@@H]32)cc1 ZINC000078993063 399006942 /nfs/dbraw/zinc/00/69/42/399006942.db2.gz KBFJRHJROKBAMP-WBVHZDCISA-N 1 1 318.442 2.596 40 30 DFEBMO Cc1cccc(C)c1NC(=S)NCCC[NH+]1CCOCC1 ZINC000016215681 182037235 /nfs/dbraw/zinc/03/72/35/182037235.db2.gz CCJKKSPCEWAZJO-UHFFFAOYSA-N 1 1 307.463 2.723 40 30 DFEBMO O=[N+]([O-])c1cccc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000013633102 425756726 /nfs/dbraw/zinc/75/67/26/425756726.db2.gz QWELUNSDRGPVIX-RGEXLXHISA-N 1 1 324.384 2.747 40 30 DFEBMO N#Cc1cccc(C[N@H+]2CCOC[C@H](Oc3ccccc3)C2)c1 ZINC000085435972 426251344 /nfs/dbraw/zinc/25/13/44/426251344.db2.gz CJODYNQBENBRMC-LJQANCHMSA-N 1 1 308.381 2.838 40 30 biogenic,in-vitro DFEBMO C=CCOC[C@H]1c2c(ncn2C)CC[N@H+]1Cc1cccs1 ZINC000096187702 426405119 /nfs/dbraw/zinc/40/51/19/426405119.db2.gz IAGDPMXGJDCPQN-HNNXBMFYSA-N 1 1 303.431 2.784 40 30 DFEBMO C=CCOC[C@H]1c2c(ncn2C)CC[N@@H+]1Cc1cccs1 ZINC000096187702 426405120 /nfs/dbraw/zinc/40/51/20/426405120.db2.gz IAGDPMXGJDCPQN-HNNXBMFYSA-N 1 1 303.431 2.784 40 30 DFEBMO C=CCOC[C@H]1CC[C@H]2[C@H](CC[N@@H+]2Cc2c(C)noc2C)O1 ZINC000096186683 426405365 /nfs/dbraw/zinc/40/53/65/426405365.db2.gz IBXVVOKRZCYKLT-PVAVHDDUSA-N 1 1 306.406 2.616 40 30 DFEBMO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)c1ccc(OC)cc1)C2 ZINC000096214758 426407144 /nfs/dbraw/zinc/40/71/44/426407144.db2.gz GAMTXFZFFLDREX-IBGZPJMESA-N 1 1 314.429 2.952 40 30 DFEBMO N#Cc1ccc(S(=O)(=O)CC[N@H+]2CC[C@@H]3CCCC[C@@H]32)cc1 ZINC000078993076 185142535 /nfs/dbraw/zinc/14/25/35/185142535.db2.gz KBFJRHJROKBAMP-RDJZCZTQSA-N 1 1 318.442 2.596 40 30 DFEBMO COc1ccc(/C=N/CC[C@@]2(O)C[C@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC000006576982 181355960 /nfs/dbraw/zinc/35/59/60/181355960.db2.gz WOAIYBQMKKZABM-RQPJFFLJSA-N 1 1 304.434 2.595 40 30 DFEBMO COc1ccc(/C=N/CC[C@@]2(O)C[C@H](C)[N@@H+](C)C[C@@H]2C)cc1 ZINC000006576982 181355962 /nfs/dbraw/zinc/35/59/62/181355962.db2.gz WOAIYBQMKKZABM-RQPJFFLJSA-N 1 1 304.434 2.595 40 30 DFEBMO COc1ccc(/C=N/CC[C@@]2(O)C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC000006576980 181356292 /nfs/dbraw/zinc/35/62/92/181356292.db2.gz WOAIYBQMKKZABM-BCWAKYKLSA-N 1 1 304.434 2.595 40 30 DFEBMO COc1ccc(/C=N/CC[C@@]2(O)C[C@@H](C)[N@@H+](C)C[C@@H]2C)cc1 ZINC000006576980 181356294 /nfs/dbraw/zinc/35/62/94/181356294.db2.gz WOAIYBQMKKZABM-BCWAKYKLSA-N 1 1 304.434 2.595 40 30 DFEBMO C=CCc1ccccc1OC[C@H](S)CN1CC[NH+](CC)CC1 ZINC000022863963 182337711 /nfs/dbraw/zinc/33/77/11/182337711.db2.gz XQLVRGJOSIDRFC-QGZVFWFLSA-N 1 1 320.502 2.730 40 30 DFEBMO C#CCOc1cccc(C[N@H+](C)Cc2[nH]nc3c2CCCC3)c1 ZINC000012147149 425719683 /nfs/dbraw/zinc/71/96/83/425719683.db2.gz CTEBFRCINSWDJK-UHFFFAOYSA-N 1 1 309.413 2.933 40 30 DFEBMO C#CCOc1cccc(C[N@@H+](C)Cc2[nH]nc3c2CCCC3)c1 ZINC000012147149 425719687 /nfs/dbraw/zinc/71/96/87/425719687.db2.gz CTEBFRCINSWDJK-UHFFFAOYSA-N 1 1 309.413 2.933 40 30 DFEBMO CCN1CC[NH+]([C@@H](C)CNc2ccc(C#N)c(Cl)c2)CC1 ZINC000084789271 426245482 /nfs/dbraw/zinc/24/54/82/426245482.db2.gz LWPKZRZGPNFAGP-ZDUSSCGKSA-N 1 1 306.841 2.650 40 30 DFEBMO C=CCOCc1cncc2c1CC[N@@H+](CC1CCOCC1)C2 ZINC000096059297 426395250 /nfs/dbraw/zinc/39/52/50/426395250.db2.gz SQJJYRUDECTQFA-UHFFFAOYSA-N 1 1 302.418 2.569 40 30 DFEBMO C=CCOC[C@@H]1Cn2nccc2C[N@H+](Cc2ccsc2)C1 ZINC000096189006 426404380 /nfs/dbraw/zinc/40/43/80/426404380.db2.gz QQLOIQWDAVLFCB-HNNXBMFYSA-N 1 1 303.431 2.779 40 30 DFEBMO C=CCOC[C@@H]1Cn2nccc2C[N@@H+](Cc2ccsc2)C1 ZINC000096189006 426404384 /nfs/dbraw/zinc/40/43/84/426404384.db2.gz QQLOIQWDAVLFCB-HNNXBMFYSA-N 1 1 303.431 2.779 40 30 DFEBMO C=CCO[C@@H]1CC[N@H+](Cc2nccn2C)[C@H]1Cc1ccccc1 ZINC000096200085 426406289 /nfs/dbraw/zinc/40/62/89/426406289.db2.gz NFTWHPRCKOYYAN-ZWKOTPCHSA-N 1 1 311.429 2.808 40 30 DFEBMO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)c1c(C)noc1C)C2 ZINC000096214741 426407894 /nfs/dbraw/zinc/40/78/94/426407894.db2.gz CLFFQBMIZAAGCQ-QGZVFWFLSA-N 1 1 303.406 2.548 40 30 DFEBMO CCCCCCCCCCCC[N@@H+](CCO)C[C@H](O)CO ZINC000100310839 426482175 /nfs/dbraw/zinc/48/21/75/426482175.db2.gz NXWRADQGCVGQIY-KRWDZBQOSA-N 1 1 303.487 2.555 40 30 DFEBMO N#CCC[C@H](C#N)C[N@H+]1CCC[C@@H](C(=O)N2CCCCCC2)C1 ZINC000195530198 426537181 /nfs/dbraw/zinc/53/71/81/426537181.db2.gz CURIGNMOTWNJBD-IAGOWNOFSA-N 1 1 316.449 2.545 40 30 DFEBMO N#CCC[C@H](C#N)C[N@@H+]1CCC[C@@H](C(=O)N2CCCCCC2)C1 ZINC000195530198 426537184 /nfs/dbraw/zinc/53/71/84/426537184.db2.gz CURIGNMOTWNJBD-IAGOWNOFSA-N 1 1 316.449 2.545 40 30 DFEBMO C=CC[N@@H+](C[C@H](C)c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000195572857 426539365 /nfs/dbraw/zinc/53/93/65/426539365.db2.gz CZCIUBSUYICZBK-XJKSGUPXSA-N 1 1 311.422 2.604 40 30 DFEBMO C=CC[N@H+](C[C@H](C)c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000195572857 426539369 /nfs/dbraw/zinc/53/93/69/426539369.db2.gz CZCIUBSUYICZBK-XJKSGUPXSA-N 1 1 311.422 2.604 40 30 DFEBMO CC[NH+]1CCN(C[C@H](C)CNc2ccc(C#N)c(Cl)c2)CC1 ZINC000195575067 426539402 /nfs/dbraw/zinc/53/94/02/426539402.db2.gz UJZSUORAXIORIA-CQSZACIVSA-N 1 1 320.868 2.897 40 30 DFEBMO Cn1cc(CNC[C@@H]2CC[N@H+](Cc3ccccc3)C2)cc1C#N ZINC000192925628 427636381 /nfs/dbraw/zinc/63/63/81/427636381.db2.gz PJWKPAOUCKDCFG-KRWDZBQOSA-N 1 1 308.429 2.508 40 30 DFEBMO Cn1cc(CNC[C@@H]2CC[N@@H+](Cc3ccccc3)C2)cc1C#N ZINC000192925628 427636384 /nfs/dbraw/zinc/63/63/84/427636384.db2.gz PJWKPAOUCKDCFG-KRWDZBQOSA-N 1 1 308.429 2.508 40 30 DFEBMO Cn1cc(C[NH2+]C[C@@H]2CCN(Cc3ccccc3)C2)cc1C#N ZINC000192925628 427636387 /nfs/dbraw/zinc/63/63/87/427636387.db2.gz PJWKPAOUCKDCFG-KRWDZBQOSA-N 1 1 308.429 2.508 40 30 DFEBMO CN1c2ccccc2C(C)(C)[C@]12Cc1c(c(C#N)c[nH+]c1N)N2 ZINC000005390156 290320376 /nfs/dbraw/zinc/32/03/76/290320376.db2.gz ZELSBLUILZTHFW-SFHVURJKSA-N 1 1 305.385 2.627 40 30 DFEBMO CC(C)[C@](C)(C#N)NC(=O)C[NH2+]C1(c2nccs2)CCCC1 ZINC000078970506 519828932 /nfs/dbraw/zinc/82/89/32/519828932.db2.gz LYKQPCWRRKNABK-HNNXBMFYSA-N 1 1 320.462 2.556 40 30 DFEBMO COc1ccc(/C=N/CC[C@@]2(O)C[C@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000035898240 523438355 /nfs/dbraw/zinc/43/83/55/523438355.db2.gz WOAIYBQMKKZABM-LAISTDEBSA-N 1 1 304.434 2.595 40 30 DFEBMO COc1ccc(/C=N/CC[C@@]2(O)C[C@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000035898240 523438363 /nfs/dbraw/zinc/43/83/63/523438363.db2.gz WOAIYBQMKKZABM-LAISTDEBSA-N 1 1 304.434 2.595 40 30 DFEBMO C=CCN1CC[NH2+][C@@H](Cc2cccc(-c3ccccc3)c2)C1=O ZINC000072352882 191129555 /nfs/dbraw/zinc/12/95/55/191129555.db2.gz PDAWISAPPISXSV-IBGZPJMESA-N 1 1 306.409 2.883 40 30 DFEBMO CC#C[C@@](O)(C(=O)O[C@@H]1C[C@H](C)[N@@H+](C)C(C)(C)C1)C1CCCC1 ZINC000005601269 181262284 /nfs/dbraw/zinc/26/22/84/181262284.db2.gz BQMGCDFTZFMGQF-GMBSWORKSA-N 1 1 321.461 2.736 40 30 DFEBMO CC#C[C@](O)(C(=O)O[C@@H]1C[C@H](C)[N@@H+](C)C(C)(C)C1)C1CCCC1 ZINC000005601250 181262317 /nfs/dbraw/zinc/26/23/17/181262317.db2.gz BQMGCDFTZFMGQF-ZSZQSSIHSA-N 1 1 321.461 2.736 40 30 DFEBMO C=CCc1cc(CN(C)C[C@@H]2CC[N@@H+](C)C2)cc(OC)c1O ZINC000057811509 184055399 /nfs/dbraw/zinc/05/53/99/184055399.db2.gz JORZCOJJOBZATR-CQSZACIVSA-N 1 1 304.434 2.513 40 30 DFEBMO N#Cc1cccc(C[N@H+]2CCC3(CC(Nc4ncccn4)C3)C2)c1 ZINC000108527965 426017940 /nfs/dbraw/zinc/01/79/40/426017940.db2.gz ACKXRIKMQWDXTK-UHFFFAOYSA-N 1 1 319.412 2.815 40 30 DFEBMO C=CCOC[C@@H]1Cn2nccc2C[N@@H+](Cc2cccs2)C1 ZINC000096059219 426395169 /nfs/dbraw/zinc/39/51/69/426395169.db2.gz JHMZRIKNPVSZEZ-AWEZNQCLSA-N 1 1 303.431 2.779 40 30 DFEBMO C=CCOC[C@]12CCCO[C@H]1CC[N@@H+](Cc1cccnc1)C2 ZINC000096056894 426392186 /nfs/dbraw/zinc/39/21/86/426392186.db2.gz YIYACUZVEXCEDM-ZWKOTPCHSA-N 1 1 302.418 2.655 40 30 DFEBMO N#Cc1cccc(OC[C@H]2CO[C@@H]3C[N@@H+](Cc4ccoc4)C[C@H]23)c1 ZINC000096219233 426409812 /nfs/dbraw/zinc/40/98/12/426409812.db2.gz RZBVHFZOPMMOOJ-QXAKKESOSA-N 1 1 324.380 2.677 40 30 DFEBMO CN(C)c1ccc(C=[NH+]NC(=S)NCc2ccccc2)cc1 ZINC000013112128 398387705 /nfs/dbraw/zinc/38/77/05/398387705.db2.gz INQPNHFKCIHJTC-UHFFFAOYSA-N 1 1 312.442 2.751 40 30 aggregator DFEBMO C=CCNC(=S)OCC[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000005631259 181266031 /nfs/dbraw/zinc/26/60/31/181266031.db2.gz NWCSVYHOADOQOS-HNNXBMFYSA-N 1 1 305.447 2.686 40 30 biogenic,in-vitro DFEBMO C=CCOc1ccccc1C[N@H+]1CCc2c(nc(C)[nH]c2=O)C1 ZINC000019576627 182131686 /nfs/dbraw/zinc/13/16/86/182131686.db2.gz ZLCHUDNUWBMTMA-UHFFFAOYSA-N 1 1 311.385 2.614 40 30 DFEBMO C=CCOc1ccccc1C[N@@H+]1CCc2c(nc(C)[nH]c2=O)C1 ZINC000019576627 182131687 /nfs/dbraw/zinc/13/16/87/182131687.db2.gz ZLCHUDNUWBMTMA-UHFFFAOYSA-N 1 1 311.385 2.614 40 30 DFEBMO C=C(Br)C[N@@H+](C)C1CCN(c2ccccn2)CC1 ZINC000079760982 426202755 /nfs/dbraw/zinc/20/27/55/426202755.db2.gz HCISKODCEZCQOB-UHFFFAOYSA-N 1 1 310.239 2.891 40 30 DFEBMO C=C(Br)C[N@H+](C)C1CCN(c2ccccn2)CC1 ZINC000079760982 426202757 /nfs/dbraw/zinc/20/27/57/426202757.db2.gz HCISKODCEZCQOB-UHFFFAOYSA-N 1 1 310.239 2.891 40 30 DFEBMO CC[N@H+]1CC[C@@H](N(C)C(=O)Nc2ccc(CC#N)cc2)[C@H](C)C1 ZINC000084780007 426245044 /nfs/dbraw/zinc/24/50/44/426245044.db2.gz LWACFSUHZIFVMQ-RHSMWYFYSA-N 1 1 314.433 2.947 40 30 DFEBMO C=CCOC[C@]12CCCO[C@@H]1CC[N@H+](Cc1nccs1)C2 ZINC000096039601 426389768 /nfs/dbraw/zinc/38/97/68/426389768.db2.gz GCCCHZHBLSOKRI-GDBMZVCRSA-N 1 1 308.447 2.717 40 30 DFEBMO C=CCOC[C@]12CCCO[C@@H]1CC[N@@H+](Cc1nccs1)C2 ZINC000096039601 426389772 /nfs/dbraw/zinc/38/97/72/426389772.db2.gz GCCCHZHBLSOKRI-GDBMZVCRSA-N 1 1 308.447 2.717 40 30 DFEBMO C=CCOC[C@@H]1CCC[C@@]12C[N@H+](Cc1ccncc1)CCO2 ZINC000096051892 426392092 /nfs/dbraw/zinc/39/20/92/426392092.db2.gz GEEFUQZNWGSUEI-ZWKOTPCHSA-N 1 1 302.418 2.655 40 30 DFEBMO C=CCOC[C@@H]1CCC[C@@]12C[N@@H+](Cc1ccncc1)CCO2 ZINC000096051892 426392094 /nfs/dbraw/zinc/39/20/94/426392094.db2.gz GEEFUQZNWGSUEI-ZWKOTPCHSA-N 1 1 302.418 2.655 40 30 DFEBMO C[C@H](NC(=O)N1CCCC[C@@H]1c1cn[nH]c1)C1=CC[N@@H+](C)CC1 ZINC000329324057 427091529 /nfs/dbraw/zinc/09/15/29/427091529.db2.gz VJZVOZKUTPXFKL-XJKSGUPXSA-N 1 1 317.437 2.501 40 30 DFEBMO COc1ccc(/C=C/C(=O)C(C)(C)C[N@@H+](C)CCN(C)C)cc1 ZINC000019364909 182119068 /nfs/dbraw/zinc/11/90/68/182119068.db2.gz UXGSZDZEFKHCQW-FMIVXFBMSA-N 1 1 318.461 2.797 40 30 DFEBMO C=C(Br)C[NH+]1CCC(OC[C@H]2CCCO2)CC1 ZINC000083689852 542503659 /nfs/dbraw/zinc/50/36/59/542503659.db2.gz SCMKWXXDDFIFQU-CYBMUJFWSA-N 1 1 304.228 2.555 40 30 DFEBMO CN(C)C(=O)[C@H]1CCC[C@]12CC[N@@H+](Cc1cccc(C#N)c1)C2 ZINC000108531884 426018072 /nfs/dbraw/zinc/01/80/72/426018072.db2.gz MPTBNYPQLYIIPM-IEBWSBKVSA-N 1 1 311.429 2.639 40 30 DFEBMO C[C@H](c1cccnc1)[NH+]1CCN(Cc2ccc(F)cc2C#N)CC1 ZINC000084661122 426243631 /nfs/dbraw/zinc/24/36/31/426243631.db2.gz QDUUYYJRMCWIPX-OAHLLOKOSA-N 1 1 324.403 2.971 40 30 DFEBMO N#Cc1ccc(N2C[C@]3(CC[N@@H+](Cc4ccco4)C3)CC2=O)cc1 ZINC000096077445 426395931 /nfs/dbraw/zinc/39/59/31/426395931.db2.gz IWBUTMVYVXMQPD-LJQANCHMSA-N 1 1 321.380 2.780 40 30 DFEBMO C=CCn1c(=O)ccc2c1CC[N@@H+](Cc1cccc(C#N)c1)CC2 ZINC000096196668 426405643 /nfs/dbraw/zinc/40/56/43/426405643.db2.gz INHFXEOWPPWINU-UHFFFAOYSA-N 1 1 319.408 2.507 40 30 DFEBMO C=CCOC[C@@H]1CCC[C@@]12C[N@H+](Cc1cccnc1)CCO2 ZINC000096051891 426391983 /nfs/dbraw/zinc/39/19/83/426391983.db2.gz QZTBTVZTFZXWSI-ZWKOTPCHSA-N 1 1 302.418 2.655 40 30 DFEBMO C=CCOC[C@@H]1CCC[C@@]12C[N@@H+](Cc1cccnc1)CCO2 ZINC000096051891 426391986 /nfs/dbraw/zinc/39/19/86/426391986.db2.gz QZTBTVZTFZXWSI-ZWKOTPCHSA-N 1 1 302.418 2.655 40 30 DFEBMO C=CCOC[C@@]12CCCO[C@@H]1CC[N@@H+](Cc1cccnc1)C2 ZINC000096056891 426392711 /nfs/dbraw/zinc/39/27/11/426392711.db2.gz YIYACUZVEXCEDM-MSOLQXFVSA-N 1 1 302.418 2.655 40 30 DFEBMO C=CCOC[C@@]12CCCO[C@@H]1CC[N@@H+](Cc1ccncc1)C2 ZINC000096056895 426392955 /nfs/dbraw/zinc/39/29/55/426392955.db2.gz LXJBNZITCVKFIJ-MSOLQXFVSA-N 1 1 302.418 2.655 40 30 DFEBMO 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2.802 40 30 DFEBMO N#Cc1cccc(CN2CC[C@H]3[C@H]2CC[N@@H+]3Cc2cccnc2)c1 ZINC000096184642 426404905 /nfs/dbraw/zinc/40/49/05/426404905.db2.gz NFRRUPNZXLMRLU-UXHICEINSA-N 1 1 318.424 2.802 40 30 DFEBMO N#Cc1cccc(CN2CC[C@H]3[C@H]2CC[N@H+]3Cc2cccnc2)c1 ZINC000096184642 426404907 /nfs/dbraw/zinc/40/49/07/426404907.db2.gz NFRRUPNZXLMRLU-UXHICEINSA-N 1 1 318.424 2.802 40 30 DFEBMO CC(C)[N@@H+](C)Cc1cn2c(n1)CN(Cc1cccc(C#N)c1)CC2 ZINC000096197203 426405728 /nfs/dbraw/zinc/40/57/28/426405728.db2.gz LLTHHLJBYDPXTB-UHFFFAOYSA-N 1 1 323.444 2.611 40 30 DFEBMO C=CCn1c(=O)ccc2c1CC[N@@H+](Cc1cccc(F)c1)CC2 ZINC000096196677 426406059 /nfs/dbraw/zinc/40/60/59/426406059.db2.gz VIXITZJIKJCGSB-UHFFFAOYSA-N 1 1 312.388 2.774 40 30 DFEBMO C=CCOC[C@]12CCCO[C@@H]1CC[N@H+](Cc1cccc(C)n1)C2 ZINC000096039612 426389086 /nfs/dbraw/zinc/38/90/86/426389086.db2.gz BHSDCLDGXPDNRE-RTBURBONSA-N 1 1 316.445 2.964 40 30 DFEBMO C=CCOC[C@]12CCCO[C@@H]1CC[N@H+](Cc1c(C)noc1C)C2 ZINC000096039604 426389164 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C=CCO[C@H]1CC[C@H]2[C@@H]1OCC[N@@H+]2CCOCc1ccccc1 ZINC000097953684 426475619 /nfs/dbraw/zinc/47/56/19/426475619.db2.gz ZFUUYISCKWWXPC-FHWLQOOXSA-N 1 1 317.429 2.638 40 30 DFEBMO C=CCO[C@H]1CC[C@H]2[C@@H]1OCC[N@H+]2CCOCc1ccccc1 ZINC000097953684 426475621 /nfs/dbraw/zinc/47/56/21/426475621.db2.gz ZFUUYISCKWWXPC-FHWLQOOXSA-N 1 1 317.429 2.638 40 30 DFEBMO CN(C)C(=O)[C@@H]1CCC[C@@]12CC[N@@H+](Cc1cccc(C#N)c1)C2 ZINC000247996464 426971624 /nfs/dbraw/zinc/97/16/24/426971624.db2.gz MPTBNYPQLYIIPM-HKUYNNGSSA-N 1 1 311.429 2.639 40 30 DFEBMO CNC(NC[C@@H]1CCCN(C)[C@@H]1c1cccc(Cl)c1)=[NH+]C ZINC000195530764 399184500 /nfs/dbraw/zinc/18/45/00/399184500.db2.gz ZJQXEZPWVXGFFM-DZGCQCFKSA-N 1 1 308.857 2.518 40 30 DFEBMO N#CC1(C(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000225992398 256597671 /nfs/dbraw/zinc/59/76/71/256597671.db2.gz HPBIBZIWKCWGEB-UHFFFAOYSA-N 1 1 314.776 2.720 40 30 DFEBMO COc1cc(N2CCOCC2)ccc1C=[NH+]Nc1ccccc1 ZINC000409246159 257220044 /nfs/dbraw/zinc/22/00/44/257220044.db2.gz FUMOUTCVYPKVFK-XMHGGMMESA-N 1 1 311.385 2.978 40 30 DFEBMO N#Cc1ccc(N2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000055153247 425892454 /nfs/dbraw/zinc/89/24/54/425892454.db2.gz FOOVUPGFANGIJW-UHFFFAOYSA-N 1 1 322.368 2.789 40 30 DFEBMO CN(C)C(=[NH2+])NC(=N)Nc1cc2ccccc2c2ccccc12 ZINC000006426044 425628134 /nfs/dbraw/zinc/62/81/34/425628134.db2.gz MSUGPBMWXGOSMM-UHFFFAOYSA-N 1 1 305.385 2.816 40 30 DFEBMO COc1ccc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000013112079 425748589 /nfs/dbraw/zinc/74/85/89/425748589.db2.gz GRLAGQYJKREIPF-HKWRFOASSA-N 1 1 309.413 2.847 40 30 DFEBMO C=CCOCCCC(=O)N1C[C@H]2CCC[N@H+]2Cc2ccccc21 ZINC000078949537 426188504 /nfs/dbraw/zinc/18/85/04/426188504.db2.gz ZQXWHIUUZDPPQP-QGZVFWFLSA-N 1 1 314.429 2.980 40 30 DFEBMO C=CCOC[C@H]1CC[C@H]2[C@H](CC[N@H+]2Cc2csc(C)n2)O1 ZINC000096064768 426395078 /nfs/dbraw/zinc/39/50/78/426395078.db2.gz RVHCOYNYGATNPD-PMPSAXMXSA-N 1 1 308.447 2.776 40 30 DFEBMO C=CCOC[C@H]1CC[C@H]2[C@H](CC[N@@H+]2Cc2csc(C)n2)O1 ZINC000096064768 426395080 /nfs/dbraw/zinc/39/50/80/426395080.db2.gz RVHCOYNYGATNPD-PMPSAXMXSA-N 1 1 308.447 2.776 40 30 DFEBMO C=CC[N@H+]1CCC[C@@]12CCCN(C(=O)Cc1cccs1)C2 ZINC000096214743 426407335 /nfs/dbraw/zinc/40/73/35/426407335.db2.gz KXKWGMDUMYOMQP-QGZVFWFLSA-N 1 1 304.459 2.934 40 30 DFEBMO CCCCCCCCCCCC[N@@H+](CCO)C[C@@H](O)CO ZINC000100310841 426481898 /nfs/dbraw/zinc/48/18/98/426481898.db2.gz NXWRADQGCVGQIY-QGZVFWFLSA-N 1 1 303.487 2.555 40 30 DFEBMO C=CCOC[C@@]12CCCO[C@H]1CC[N@@H+](Cc1cccnc1)C2 ZINC000096056893 426392889 /nfs/dbraw/zinc/39/28/89/426392889.db2.gz YIYACUZVEXCEDM-ROUUACIJSA-N 1 1 302.418 2.655 40 30 DFEBMO CC[N@H+]1CC[C@H](N(C)C(=O)Nc2ccc(CC#N)cc2)[C@H](C)C1 ZINC000084780005 521718426 /nfs/dbraw/zinc/71/84/26/521718426.db2.gz LWACFSUHZIFVMQ-PBHICJAKSA-N 1 1 314.433 2.947 40 30 DFEBMO CCN(CC)c1ccc(C=[NH+]Nc2cn[nH]c(=O)c2Cl)cc1 ZINC000013027625 425747122 /nfs/dbraw/zinc/74/71/22/425747122.db2.gz RYIYTDPSDCTCBJ-RQZCQDPDSA-N 1 1 319.796 2.716 40 30 DFEBMO C=CCO[C@H]1CO[C@@]2(C1)CCC[N@H+](Cc1cccc(C)n1)C2 ZINC000107228935 425986761 /nfs/dbraw/zinc/98/67/61/425986761.db2.gz PMRPRJSQMBDGMP-QZTJIDSGSA-N 1 1 302.418 2.716 40 30 DFEBMO CC(=O)Nc1ccc(C(N=Nc2ccccc2)=NNC(N)=[NH2+])cc1 ZINC000104094974 425958686 /nfs/dbraw/zinc/95/86/86/425958686.db2.gz YPUCEUOBFCONLR-WSCIHEKCSA-N 1 1 323.360 2.574 40 30 DFEBMO C[N@@H+](CC#CCNC(=O)CCc1ccccc1)Cc1ccccc1 ZINC000085470617 426252103 /nfs/dbraw/zinc/25/21/03/426252103.db2.gz KXOICOYRELXXTJ-UHFFFAOYSA-N 1 1 320.436 2.871 40 30 DFEBMO C=CCN1CC[C@]2(CCC[N@H+](Cc3ccc(F)cc3)C2)C1=O ZINC000096224158 426409996 /nfs/dbraw/zinc/40/99/96/426409996.db2.gz PKDJXZYRYFUTNL-SFHVURJKSA-N 1 1 302.393 2.826 40 30 DFEBMO C=CCN1CC[NH2+][C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000072352838 191128646 /nfs/dbraw/zinc/12/86/46/191128646.db2.gz JLLZMQXBNSLLMF-IBGZPJMESA-N 1 1 306.409 2.883 40 30 DFEBMO C=CCN1C(=O)CCC[C@@]12CCC[N@H+](Cc1nccs1)C2 ZINC000096050001 426392765 /nfs/dbraw/zinc/39/27/65/426392765.db2.gz ZXLHCHFZPJXUKE-INIZCTEOSA-N 1 1 305.447 2.676 40 30 DFEBMO C=CCN1C(=O)CCC[C@@]12CCC[N@@H+](Cc1nccs1)C2 ZINC000096050001 426392768 /nfs/dbraw/zinc/39/27/68/426392768.db2.gz ZXLHCHFZPJXUKE-INIZCTEOSA-N 1 1 305.447 2.676 40 30 DFEBMO C=CCN1CC[C@@]2(CCC[N@H+](Cc3ccc(OC)cc3)C2)C1=O ZINC000096224165 426410071 /nfs/dbraw/zinc/41/00/71/426410071.db2.gz OXFZKFFVCCXFGC-LJQANCHMSA-N 1 1 314.429 2.696 40 30 DFEBMO C=CCOC[C@]12CCCO[C@H]1CC[N@H+](Cc1nccs1)C2 ZINC000096039603 193493500 /nfs/dbraw/zinc/49/35/00/193493500.db2.gz GCCCHZHBLSOKRI-GOEBONIOSA-N 1 1 308.447 2.717 40 30 DFEBMO C=CCOC[C@]12CCCO[C@H]1CC[N@@H+](Cc1nccs1)C2 ZINC000096039603 193493502 /nfs/dbraw/zinc/49/35/02/193493502.db2.gz GCCCHZHBLSOKRI-GOEBONIOSA-N 1 1 308.447 2.717 40 30 DFEBMO C=CCO[C@H]1CO[C@]2(C1)CCC[N@H+](Cc1cccc(C)n1)C2 ZINC000107228944 425986250 /nfs/dbraw/zinc/98/62/50/425986250.db2.gz PMRPRJSQMBDGMP-MSOLQXFVSA-N 1 1 302.418 2.716 40 30 DFEBMO CCOC[C@@H]1CC[C@H]2[C@H](CC[N@H+]2Cc2cccc(C#N)c2)O1 ZINC000096186049 426404833 /nfs/dbraw/zinc/40/48/33/426404833.db2.gz CQAUMWHNDYXPBT-BZSNNMDCSA-N 1 1 300.402 2.717 40 30 DFEBMO C=CCOC[C@@]12CCCO[C@@H]1CC[N@H+](Cc1nccs1)C2 ZINC000096039600 426389186 /nfs/dbraw/zinc/38/91/86/426389186.db2.gz GCCCHZHBLSOKRI-ZBFHGGJFSA-N 1 1 308.447 2.717 40 30 DFEBMO C=CCOC[C@@]12CCCO[C@@H]1CC[N@@H+](Cc1nccs1)C2 ZINC000096039600 426389188 /nfs/dbraw/zinc/38/91/88/426389188.db2.gz GCCCHZHBLSOKRI-ZBFHGGJFSA-N 1 1 308.447 2.717 40 30 DFEBMO N#Cc1ccc(C[NH+]2CCN(Cc3cccc(O)c3)CC2)cc1 ZINC000081010918 192213485 /nfs/dbraw/zinc/21/34/85/192213485.db2.gz AOVMOJGIAFNHKT-UHFFFAOYSA-N 1 1 307.397 2.582 40 30 DFEBMO C=CCNC(=S)OCC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000005631258 181266237 /nfs/dbraw/zinc/26/62/37/181266237.db2.gz NWCSVYHOADOQOS-OAHLLOKOSA-N 1 1 305.447 2.686 40 30 biogenic,in-vitro DFEBMO C=CCOC[C@@]12CCCO[C@H]1CC[N@H+](Cc1c(C)noc1C)C2 ZINC000107711637 426001509 /nfs/dbraw/zinc/00/15/09/426001509.db2.gz SCICPNYKZJMYTH-ROUUACIJSA-N 1 1 320.433 2.865 40 30 DFEBMO C=CCOC[C@@]12CCCO[C@@H]1CC[N@@H+](Cc1cc(C)on1)C2 ZINC000107711761 426001523 /nfs/dbraw/zinc/00/15/23/426001523.db2.gz IHTOIZLPOKFAMJ-SJORKVTESA-N 1 1 306.406 2.557 40 30 DFEBMO C=CCOC[C@@]12CCCO[C@@H]1CC[N@H+](Cc1cc(C)on1)C2 ZINC000107711761 426001524 /nfs/dbraw/zinc/00/15/24/426001524.db2.gz IHTOIZLPOKFAMJ-SJORKVTESA-N 1 1 306.406 2.557 40 30 DFEBMO C=CC[N@H+]1CCC[C@]12CCCN(C(=O)Cc1ccsc1)C2 ZINC000096071445 426396104 /nfs/dbraw/zinc/39/61/04/426396104.db2.gz WDHNLNVDNXUGGI-KRWDZBQOSA-N 1 1 304.459 2.934 40 30 DFEBMO CO[C@@H]1CC[N@@H+](Cc2cccc(C#N)c2)[C@H]1Cc1cccnc1 ZINC000096069824 426396444 /nfs/dbraw/zinc/39/64/44/426396444.db2.gz JUFSQQPYAAVBST-RBUKOAKNSA-N 1 1 307.397 2.785 40 30 DFEBMO N#Cc1cccc(C[N@H+]2CC[C@@H]3[C@@H]2CC(=O)N3c2ccsc2)c1 ZINC000096184118 426404320 /nfs/dbraw/zinc/40/43/20/426404320.db2.gz ORGGKFISOVBIEL-SJORKVTESA-N 1 1 323.421 3.000 40 30 DFEBMO N#Cc1cccc(C[N@@H+]2CC[C@@H]3[C@@H]2CC(=O)N3c2ccsc2)c1 ZINC000096184118 426404322 /nfs/dbraw/zinc/40/43/22/426404322.db2.gz ORGGKFISOVBIEL-SJORKVTESA-N 1 1 323.421 3.000 40 30 DFEBMO C=CCOC[C@]12CCCO[C@@H]1CC[N@@H+](Cc1cccnc1)C2 ZINC000096056892 426392843 /nfs/dbraw/zinc/39/28/43/426392843.db2.gz YIYACUZVEXCEDM-QZTJIDSGSA-N 1 1 302.418 2.655 40 30 DFEBMO C=C[C@H]1[C@H]2[C@@H]3C[C@H]4CO[C@@H]3C3=Nc5ccccc5[C@]31C[C@H]4[N@@H+]2C ZINC000584578925 337367600 /nfs/dbraw/zinc/36/76/00/337367600.db2.gz WQHOFBRQGVNLNG-QCLOUUBSSA-N 1 1 306.409 2.934 40 30 DFEBMO C[C@@H]1C[N@@H+](C)[C@@H](C)C/C1=N\OC(=O)COc1ccc(Cl)cc1 ZINC000016608310 524910847 /nfs/dbraw/zinc/91/08/47/524910847.db2.gz BHRGAIXACRWESQ-NMYYYKRWSA-N 1 1 324.808 2.978 40 30 DFEBMO Cc1cccc(NC2CCN(C(=O)C#Cc3ccccc3)CC2)[nH+]1 ZINC000081756366 542498416 /nfs/dbraw/zinc/49/84/16/542498416.db2.gz APEVOMDFMKWZKN-UHFFFAOYSA-N 1 1 319.408 2.845 40 30 DFEBMO C[C@@H](c1cccnc1)[NH+]1CCN(Cc2ccc(F)cc2C#N)CC1 ZINC000084661121 426243421 /nfs/dbraw/zinc/24/34/21/426243421.db2.gz QDUUYYJRMCWIPX-HNNXBMFYSA-N 1 1 324.403 2.971 40 30 DFEBMO