smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[N@H+]1CCN(C(C)C)C(=O)[C@]12CCN(c1cnccn1)C2 ZINC000096229623 407253579 /nfs/dbraw/zinc/25/35/79/407253579.db2.gz TVMKEGXLEPBUHN-QGZVFWFLSA-N 1 2 315.421 1.164 40 30 DDEBLO C=CC[N@@H+]1CCN(C(C)C)C(=O)[C@]12CCN(c1cnccn1)C2 ZINC000096229623 407253580 /nfs/dbraw/zinc/25/35/80/407253580.db2.gz TVMKEGXLEPBUHN-QGZVFWFLSA-N 1 2 315.421 1.164 40 30 DDEBLO C=CCN1CCOC[C@]2(C[N@H+](Cc3cccs3)CCO2)C1 ZINC000096229402 407254034 /nfs/dbraw/zinc/25/40/34/407254034.db2.gz VGQRQQUFWJXKKY-MRXNPFEDSA-N 1 2 308.447 1.837 40 30 DDEBLO C=CCN1CCOC[C@]2(C[N@@H+](Cc3cccs3)CCO2)C1 ZINC000096229402 407254036 /nfs/dbraw/zinc/25/40/36/407254036.db2.gz VGQRQQUFWJXKKY-MRXNPFEDSA-N 1 2 308.447 1.837 40 30 DDEBLO C=CCN1CCN(C(=O)c2cnc(C)cn2)Cc2ccc[nH+]c21 ZINC000096100589 407236677 /nfs/dbraw/zinc/23/66/77/407236677.db2.gz LSRGLTZCNQTLQP-UHFFFAOYSA-N 1 2 309.373 1.828 40 30 DDEBLO Cn1nc(C[NH+](C)C)c2c1CN(C(=O)c1cccc(C#N)c1)C2 ZINC000096259072 407257588 /nfs/dbraw/zinc/25/75/88/407257588.db2.gz SBXSEBZORQDBDV-UHFFFAOYSA-N 1 2 309.373 1.509 40 30 DDEBLO Cc1ccccc1N1C(=O)NC(=O)C(=CNc2cc[nH+]cc2)C1=O ZINC000408529025 418810014 /nfs/dbraw/zinc/81/00/14/418810014.db2.gz ZOBSGQKVTCRPLF-ZDUSSCGKSA-N 1 2 322.324 1.992 40 30 DDEBLO N#Cc1ccccc1Nc1cc(C2CC2)[nH+]c(NCCCO)n1 ZINC000328982862 410036120 /nfs/dbraw/zinc/03/61/20/410036120.db2.gz HDFAXJXVWMYPAU-UHFFFAOYSA-N 1 2 309.373 1.607 40 30 DDEBLO C=CCOC[C@@H]1C[N@H+](Cc2cnn(C)c2)Cc2nnn(CC)c21 ZINC000096045541 407226640 /nfs/dbraw/zinc/22/66/40/407226640.db2.gz SBTQHSGMMDNDQC-AWEZNQCLSA-N 1 2 316.409 1.334 40 30 DDEBLO C=CCOC[C@@H]1C[N@@H+](Cc2cnn(C)c2)Cc2nnn(CC)c21 ZINC000096045541 407226643 /nfs/dbraw/zinc/22/66/43/407226643.db2.gz SBTQHSGMMDNDQC-AWEZNQCLSA-N 1 2 316.409 1.334 40 30 DDEBLO COc1cc(N2CCCC2)c(OC)cc1/C=[NH+]/NC(N)=S ZINC000409105956 418812623 /nfs/dbraw/zinc/81/26/23/418812623.db2.gz LOKYXJBDORRKJJ-CXUHLZMHSA-N 1 2 308.407 1.471 40 30 DDEBLO N=C(N=O)C1=CCN(CC#CC[N@H+]2C=CC(C(=N)N=O)=CC2)C=C1 ZINC000038203592 352297845 /nfs/dbraw/zinc/29/78/45/352297845.db2.gz DYFHCGHHCNPAAA-UHFFFAOYSA-N 1 2 324.344 1.549 40 30 DDEBLO N=C(N=O)C1=CCN(CC#CC[N@@H+]2C=CC(C(=N)N=O)=CC2)C=C1 ZINC000038203592 352297848 /nfs/dbraw/zinc/29/78/48/352297848.db2.gz DYFHCGHHCNPAAA-UHFFFAOYSA-N 1 2 324.344 1.549 40 30 DDEBLO Cc1ccc(N2C(=O)NC(=O)C(=CNc3cc[nH+]cc3)C2=O)cc1 ZINC000408528253 418809611 /nfs/dbraw/zinc/80/96/11/418809611.db2.gz UXWKQUCPWIZZHH-CQSZACIVSA-N 1 2 322.324 1.992 40 30 DDEBLO CCOC(=O)c1sc(NC(N)=[NH2+])nc1-c1ccc(OC)cc1 ZINC000020374510 182213164 /nfs/dbraw/zinc/21/31/64/182213164.db2.gz YBMNVEMAUPXCOB-UHFFFAOYSA-N 1 2 320.374 1.900 40 30 DDEBLO CN(C)c1ccc(C=[NH+]Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000028616196 406918288 /nfs/dbraw/zinc/91/82/88/406918288.db2.gz FJNVTAFNQUCSGW-BOPFTXTBSA-N 1 2 318.402 1.846 40 30 DDEBLO C=CCN1C(=O)C[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1=O ZINC000017877460 182086645 /nfs/dbraw/zinc/08/66/45/182086645.db2.gz WFMPUXPXOISURD-OAHLLOKOSA-N 1 2 317.364 1.261 40 30 DDEBLO Cc1c(C#N)c(=O)n(CCCO)c(O)c1C[N@H+]1CCC[C@@H](C)C1 ZINC000019973708 182172451 /nfs/dbraw/zinc/17/24/51/182172451.db2.gz MUJKZPAJKGWRAN-GFCCVEGCSA-N 1 2 319.405 1.348 40 30 DDEBLO Cc1c(C#N)c(=O)n(CCCO)c(O)c1C[N@@H+]1CCC[C@@H](C)C1 ZINC000019973708 182172452 /nfs/dbraw/zinc/17/24/52/182172452.db2.gz MUJKZPAJKGWRAN-GFCCVEGCSA-N 1 2 319.405 1.348 40 30 DDEBLO Cc1ccc(S(=O)(=O)N=C(O)NCCc2c[nH]c[nH+]2)cc1 ZINC000005929545 181297483 /nfs/dbraw/zinc/29/74/83/181297483.db2.gz FQSKBIRASYBLEL-UHFFFAOYSA-N 1 2 308.363 1.153 40 30 DDEBLO CN(C)c1ccc(/C=[NH+]/NC(N)=S)cc1Br ZINC000005328753 276881482 /nfs/dbraw/zinc/88/14/82/276881482.db2.gz YKXODWVJFFPRJX-AWNIVKPZSA-N 1 2 301.213 1.682 40 30 DDEBLO C=CCOC[C@@H]1Cn2nccc2C[N@H+](Cc2nccn2C)C1 ZINC000096189011 407246729 /nfs/dbraw/zinc/24/67/29/407246729.db2.gz FSWHLKQQTSBMHR-AWEZNQCLSA-N 1 2 301.394 1.451 40 30 DDEBLO C=CCOC[C@@H]1Cn2nccc2C[N@@H+](Cc2nccn2C)C1 ZINC000096189011 407246730 /nfs/dbraw/zinc/24/67/30/407246730.db2.gz FSWHLKQQTSBMHR-AWEZNQCLSA-N 1 2 301.394 1.451 40 30 DDEBLO Cn1cc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@@H]3CC(C)(C)CC(=O)[C@H]32)cn1 ZINC000408717906 302931014 /nfs/dbraw/zinc/93/10/14/302931014.db2.gz DOJAHBXGARYNGY-URWOTSEESA-N 1 2 302.378 1.332 40 30 DDEBLO C[C@H](CO)Nc1nc(Nc2cccc(C#N)c2)cc(C2CC2)[nH+]1 ZINC000328966883 410024219 /nfs/dbraw/zinc/02/42/19/410024219.db2.gz COOPLMTXANLFNW-LLVKDONJSA-N 1 2 309.373 1.606 40 30 DDEBLO Cn1cc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@@H]3CC(C)(C)CC(=O)[C@@H]32)cn1 ZINC000408717905 418810851 /nfs/dbraw/zinc/81/08/51/418810851.db2.gz DOJAHBXGARYNGY-INMIOYRUSA-N 1 2 302.378 1.332 40 30 DDEBLO C=CCNc1nc(N2CC[NH+](C)CC2)nc2c1C(=O)CCC2 ZINC000010157646 406818914 /nfs/dbraw/zinc/81/89/14/406818914.db2.gz RFNNHFJVNVSQQK-UHFFFAOYSA-N 1 2 301.394 1.345 40 30 DDEBLO CC(C)c1nncn1CCNC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000329279286 222956600 /nfs/dbraw/zinc/95/66/00/222956600.db2.gz LPNNIKZFPCVHSQ-UHFFFAOYSA-N 1 2 309.414 1.469 40 30 DDEBLO CC(NCCC[NH+]1CCOCC1)=C1C(=O)CC(C)(C)CC1=O ZINC000036610858 406980074 /nfs/dbraw/zinc/98/00/74/406980074.db2.gz NOSFBUAKYNBHOJ-UHFFFAOYSA-N 1 2 308.422 1.531 40 30 DDEBLO C=CCOC[C@@H]1Cn2cc[nH+]c2CN(C(=O)c2cccn2C)C1 ZINC000096187841 407245339 /nfs/dbraw/zinc/24/53/39/407245339.db2.gz VJZXHSVDQZALJN-CQSZACIVSA-N 1 2 314.389 1.696 40 30 DDEBLO C[C@H](CNC(=O)[C@@H]1COCC[N@@H+]1CC1CCC1)c1nncn1C ZINC000329533427 410347474 /nfs/dbraw/zinc/34/74/74/410347474.db2.gz XZYLHAAWLFCSAG-OCCSQVGLSA-N 1 2 321.425 1.376 40 30 DDEBLO C[C@H](CNC(=O)[C@@H]1COCC[N@H+]1CC1CCC1)c1nncn1C ZINC000329533427 410347482 /nfs/dbraw/zinc/34/74/82/410347482.db2.gz XZYLHAAWLFCSAG-OCCSQVGLSA-N 1 2 321.425 1.376 40 30 DDEBLO Cc1ccc(S(=O)(=O)NN=C2NC(=[NH2+])c3ccccc32)cc1 ZINC000070503733 406818687 /nfs/dbraw/zinc/81/86/87/406818687.db2.gz FCNZCRWIFWDPNX-UHFFFAOYSA-N 1 2 314.370 1.354 40 30 DDEBLO Cc1cc(=O)[nH]c(N[NH+]=Cc2ccc(N3CCOCC3)cc2)n1 ZINC000012555283 406848170 /nfs/dbraw/zinc/84/81/70/406848170.db2.gz OXVSPBNYFHEIGE-GZTJUZNOSA-N 1 2 313.361 1.361 40 30 DDEBLO C#CCOc1cc(OCC[NH+]2CCOCC2)ccc1[N+](=O)[O-] ZINC000095496291 407214692 /nfs/dbraw/zinc/21/46/92/407214692.db2.gz ULDWSPOLYUYTEH-UHFFFAOYSA-N 1 2 306.318 1.318 40 30 DDEBLO C[N@@H+]1CCc2c(C#N)c(NC(=O)CN3CCCC3)sc2C1 ZINC000408580873 418810155 /nfs/dbraw/zinc/81/01/55/418810155.db2.gz FBWQASQYKNTXHC-UHFFFAOYSA-N 1 2 304.419 1.642 40 30 DDEBLO C[N@H+]1CCc2c(C#N)c(NC(=O)CN3CCCC3)sc2C1 ZINC000408580873 418810157 /nfs/dbraw/zinc/81/01/57/418810157.db2.gz FBWQASQYKNTXHC-UHFFFAOYSA-N 1 2 304.419 1.642 40 30 DDEBLO CN(C)c1ccc(C=[NH+]Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000015944746 182026090 /nfs/dbraw/zinc/02/60/90/182026090.db2.gz FJNVTAFNQUCSGW-GZTJUZNOSA-N 1 2 318.402 1.846 40 30 DDEBLO C[C@@H](CO)Nc1nc(Nc2cccc(C#N)c2)cc(C2CC2)[nH+]1 ZINC000328966888 410024173 /nfs/dbraw/zinc/02/41/73/410024173.db2.gz COOPLMTXANLFNW-NSHDSACASA-N 1 2 309.373 1.606 40 30 DDEBLO C[NH+]1CCN(c2nn(-c3cccc(Cl)c3)nc2C#N)CC1 ZINC000256046303 354388375 /nfs/dbraw/zinc/38/83/75/354388375.db2.gz FCQAWJLXHSNYBS-UHFFFAOYSA-N 1 2 302.769 1.544 40 30 DDEBLO C=CCN1CCN(C(=O)C2CCOCC2)Cc2ccc[nH+]c21 ZINC000096198902 407247790 /nfs/dbraw/zinc/24/77/90/407247790.db2.gz LKVXHSDUHNLDJJ-UHFFFAOYSA-N 1 2 301.390 1.843 40 30 DDEBLO Cc1cc([N+](=O)[O-])cc(/C=N/CCC[NH+]2CCOCC2)c1O ZINC000006233166 406739036 /nfs/dbraw/zinc/73/90/36/406739036.db2.gz KGLZVKMUJQQTBI-LFIBNONCSA-N 1 2 307.350 1.750 40 30 DDEBLO COC[C@@H]1Cn2cc[nH+]c2CN(C(=O)c2cccc(C#N)c2)C1 ZINC000096187764 407245809 /nfs/dbraw/zinc/24/58/09/407245809.db2.gz OEBVTWJUECQFQV-CQSZACIVSA-N 1 2 310.357 1.673 40 30 DDEBLO N#Cc1cccc(Nc2cc(C3CC3)[nH+]c(NCCCO)n2)c1 ZINC000328956547 231398424 /nfs/dbraw/zinc/39/84/24/231398424.db2.gz AHCNVKAXSZZKIO-UHFFFAOYSA-N 1 2 309.373 1.607 40 30 DDEBLO N#Cc1cccc(OC[C@@H]2CO[C@@H]3C[N@H+](Cc4cnc[nH]4)C[C@H]23)c1 ZINC000096215941 407251196 /nfs/dbraw/zinc/25/11/96/407251196.db2.gz XAGMEMVNGOVBNE-ZTFGCOKTSA-N 1 2 324.384 1.807 40 30 DDEBLO N#Cc1cccc(OC[C@@H]2CO[C@@H]3C[N@@H+](Cc4cnc[nH]4)C[C@H]23)c1 ZINC000096215941 407251198 /nfs/dbraw/zinc/25/11/98/407251198.db2.gz XAGMEMVNGOVBNE-ZTFGCOKTSA-N 1 2 324.384 1.807 40 30 DDEBLO Cc1c(C#N)c(=O)n(C[C@H](C)O)c(O)c1C[NH+]1CCCCC1 ZINC000019681543 182136393 /nfs/dbraw/zinc/13/63/93/182136393.db2.gz VYDOPBLEJFIMFI-NSHDSACASA-N 1 2 305.378 1.101 40 30 DDEBLO C=CC[N@H+]1CCN(C(C)C)C(=O)[C@@]12CCN(c1cnccn1)C2 ZINC000096229622 407254115 /nfs/dbraw/zinc/25/41/15/407254115.db2.gz TVMKEGXLEPBUHN-KRWDZBQOSA-N 1 2 315.421 1.164 40 30 DDEBLO C=CC[N@@H+]1CCN(C(C)C)C(=O)[C@@]12CCN(c1cnccn1)C2 ZINC000096229622 407254116 /nfs/dbraw/zinc/25/41/16/407254116.db2.gz TVMKEGXLEPBUHN-KRWDZBQOSA-N 1 2 315.421 1.164 40 30 DDEBLO C=CCN1CCN(C)C2(CC[NH+](Cc3nccs3)CC2)C1=O ZINC000096050057 407227920 /nfs/dbraw/zinc/22/79/20/407227920.db2.gz RIVYQWLNTBODMY-UHFFFAOYSA-N 1 2 320.462 1.438 40 30 DDEBLO CCOC(=O)/C(=C/c1ccccc1)C(=O)CC[NH+]1CCOCC1 ZINC000031816687 520391410 /nfs/dbraw/zinc/39/14/10/520391410.db2.gz QDCBAAMRZGQZTF-JQIJEIRASA-N 1 2 317.385 1.925 40 30 DDEBLO C=CCOC[C@H]1c2c([nH+]cn2C)CCN1Cc1nccn1C ZINC000096260285 407258385 /nfs/dbraw/zinc/25/83/85/407258385.db2.gz FZTSSHIQBXCHAK-AWEZNQCLSA-N 1 2 301.394 1.456 40 30 DDEBLO C=CCNC(=O)C[NH+]1CCN(c2ccccc2OCC)CC1 ZINC000057712277 184049275 /nfs/dbraw/zinc/04/92/75/184049275.db2.gz MDQSMVDJLJUNSO-UHFFFAOYSA-N 1 2 303.406 1.510 40 30 DDEBLO C=CCOC[C@H]1Cn2nccc2C[N@H+](Cc2nccn2C)C1 ZINC000096189010 407246937 /nfs/dbraw/zinc/24/69/37/407246937.db2.gz FSWHLKQQTSBMHR-CQSZACIVSA-N 1 2 301.394 1.451 40 30 DDEBLO C=CCOC[C@H]1Cn2nccc2C[N@@H+](Cc2nccn2C)C1 ZINC000096189010 407246940 /nfs/dbraw/zinc/24/69/40/407246940.db2.gz FSWHLKQQTSBMHR-CQSZACIVSA-N 1 2 301.394 1.451 40 30 DDEBLO CCOc1ccccc1-n1nc(C#N)c(N2CC[NH+](C)CC2)n1 ZINC000256045760 354388757 /nfs/dbraw/zinc/38/87/57/354388757.db2.gz AWZGOJVNYGLAAY-UHFFFAOYSA-N 1 2 312.377 1.289 40 30 DDEBLO C=CCOC[C@@H]1Cn2cc[nH+]c2CN(C(=O)c2ccnnc2)C1 ZINC000096187846 407246191 /nfs/dbraw/zinc/24/61/91/407246191.db2.gz VYKBZPBZABEXTL-CYBMUJFWSA-N 1 2 313.361 1.148 40 30 DDEBLO C#CCN(C)C(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)NC)c1ccccc1 ZINC000225401059 407580954 /nfs/dbraw/zinc/58/09/54/407580954.db2.gz XHAMAALLVYSBCE-JKSUJKDBSA-N 1 2 313.401 1.030 40 30 biogenic,in-vitro DDEBLO C#CCN(C)C(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)NC)c1ccccc1 ZINC000225401059 407580960 /nfs/dbraw/zinc/58/09/60/407580960.db2.gz XHAMAALLVYSBCE-JKSUJKDBSA-N 1 2 313.401 1.030 40 30 biogenic,in-vitro DDEBLO C=CCOc1ccc(C(=S)NCC[NH+]2CCOCC2)cc1 ZINC000408574291 418810205 /nfs/dbraw/zinc/81/02/05/418810205.db2.gz LNNQDBIFXZCDML-UHFFFAOYSA-N 1 2 306.431 1.849 40 30 DDEBLO [NH2+]=C1NC(=NNS(=O)(=O)c2ccccc2)c2ccccc21 ZINC000070503732 406818267 /nfs/dbraw/zinc/81/82/67/406818267.db2.gz ARPDPRCGRPVXPL-UHFFFAOYSA-N 1 2 300.343 1.046 40 30 DDEBLO C=CCN1C(=O)COC2(CC[NH+](Cc3nccn3C)CC2)[C@H]1C ZINC000096070252 407233623 /nfs/dbraw/zinc/23/36/23/407233623.db2.gz WYJOXCLZIWBUIL-CQSZACIVSA-N 1 2 318.421 1.188 40 30 DDEBLO C=CCOC[C@H]1Cn2ccnc2C[N@H+](Cc2cnn(C)c2)C1 ZINC000096187830 407246161 /nfs/dbraw/zinc/24/61/61/407246161.db2.gz XEDPVOKCJHFPCK-OAHLLOKOSA-N 1 2 301.394 1.451 40 30 DDEBLO C=CCOC[C@H]1Cn2ccnc2C[N@@H+](Cc2cnn(C)c2)C1 ZINC000096187830 407246163 /nfs/dbraw/zinc/24/61/63/407246163.db2.gz XEDPVOKCJHFPCK-OAHLLOKOSA-N 1 2 301.394 1.451 40 30 DDEBLO N#Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1 ZINC000027619849 406911991 /nfs/dbraw/zinc/91/19/91/406911991.db2.gz KRNDIPHOJLIHRI-UHFFFAOYSA-N 1 2 309.373 1.759 40 30 in-man DDEBLO CCN(CC)c1ccc(C=[NH+]NC(N)=N[N+](=O)[O-])c(OC)c1 ZINC000408718104 418810857 /nfs/dbraw/zinc/81/08/57/418810857.db2.gz JNASXOAPJLQPHO-DHDCSXOGSA-N 1 2 308.342 1.181 40 30 DDEBLO Cc1cccc(N2C(=O)NC(=O)C(=CNc3cc[nH+]cc3)C2=O)c1 ZINC000408527346 418809808 /nfs/dbraw/zinc/80/98/08/418809808.db2.gz MWECGVKXXVEKNM-CQSZACIVSA-N 1 2 322.324 1.992 40 30 DDEBLO c1ccc2c(c1)-c1nc3ccccc3nc1C2=NNC1=[NH+]CCN1 ZINC000016958396 406883731 /nfs/dbraw/zinc/88/37/31/406883731.db2.gz WCLJQMYGKXYTLB-KQWNVCNZSA-N 1 2 314.352 1.911 40 30 DDEBLO COC(=O)[C@@H]1Cc2[nH+]cn(C)c2CN1C(=O)c1ccc(C#N)cc1 ZINC000012530310 277110084 /nfs/dbraw/zinc/11/00/84/277110084.db2.gz ISPRBRDKUUHJRZ-AWEZNQCLSA-N 1 2 324.340 1.032 40 30 biogenic,in-vitro DDEBLO C#CC(C)(C)OC(=O)C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000053224744 407165273 /nfs/dbraw/zinc/16/52/73/407165273.db2.gz VSBGTVQMBMNZPL-KGLIPLIRSA-N 1 2 314.385 1.222 40 30 DDEBLO C#CC(C)(C)OC(=O)C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000053224744 407165274 /nfs/dbraw/zinc/16/52/74/407165274.db2.gz VSBGTVQMBMNZPL-KGLIPLIRSA-N 1 2 314.385 1.222 40 30 DDEBLO C[C@H](CNC(=O)[C@H]1COCC[N@@H+]1CC1CCC1)c1nncn1C ZINC000329533428 410346973 /nfs/dbraw/zinc/34/69/73/410346973.db2.gz XZYLHAAWLFCSAG-TZMCWYRMSA-N 1 2 321.425 1.376 40 30 DDEBLO C[C@H](CNC(=O)[C@H]1COCC[N@H+]1CC1CCC1)c1nncn1C ZINC000329533428 410346978 /nfs/dbraw/zinc/34/69/78/410346978.db2.gz XZYLHAAWLFCSAG-TZMCWYRMSA-N 1 2 321.425 1.376 40 30 DDEBLO Cc1c(C#N)c(=O)n(CCCO)c(O)c1C[NH+]1CCCCC1 ZINC000019680979 182135984 /nfs/dbraw/zinc/13/59/84/182135984.db2.gz SUHNLTKVHGUCDT-UHFFFAOYSA-N 1 2 305.378 1.102 40 30 DDEBLO C=CCN1CCN(C(=O)N2CCOCC2)Cc2ccc[nH+]c21 ZINC000096198901 407247895 /nfs/dbraw/zinc/24/78/95/407247895.db2.gz QXGODNZZVMZGSN-UHFFFAOYSA-N 1 2 302.378 1.342 40 30 DDEBLO C=CCN1C(=O)COC2(CC[NH+](Cc3nccn3C)CC2)[C@@H]1C ZINC000096070253 407234400 /nfs/dbraw/zinc/23/44/00/407234400.db2.gz WYJOXCLZIWBUIL-AWEZNQCLSA-N 1 2 318.421 1.188 40 30 DDEBLO C=CCOC[C@H]1Cn2cc[nH+]c2CN(C(=O)c2ccnnc2)C1 ZINC000096187847 407245711 /nfs/dbraw/zinc/24/57/11/407245711.db2.gz VYKBZPBZABEXTL-ZDUSSCGKSA-N 1 2 313.361 1.148 40 30 DDEBLO C=CC[N@@H+]1C[C@@H]2CN(Cc3[nH+]ccn3C)CCC[C@]2(C(=O)[O-])C1 ZINC000096185186 407244703 /nfs/dbraw/zinc/24/47/03/407244703.db2.gz VTTUVIPALDYFOA-YOEHRIQHSA-N 1 2 318.421 1.205 40 30 DDEBLO C=CC[N@H+]1C[C@@H]2CN(Cc3[nH+]ccn3C)CCC[C@]2(C(=O)[O-])C1 ZINC000096185186 407244704 /nfs/dbraw/zinc/24/47/04/407244704.db2.gz VTTUVIPALDYFOA-YOEHRIQHSA-N 1 2 318.421 1.205 40 30 DDEBLO C=CCn1cc(C[N@@H+]2CCn3c(CO)nnc3C2)c2ccccc21 ZINC000012344277 406843085 /nfs/dbraw/zinc/84/30/85/406843085.db2.gz FZRXQZHTTHGEHW-UHFFFAOYSA-N 1 2 323.400 1.927 40 30 DDEBLO C=CCn1cc(C[N@H+]2CCn3c(CO)nnc3C2)c2ccccc21 ZINC000012344277 406843086 /nfs/dbraw/zinc/84/30/86/406843086.db2.gz FZRXQZHTTHGEHW-UHFFFAOYSA-N 1 2 323.400 1.927 40 30 DDEBLO Cc1c(C#N)c(=O)n(CCCO)c(O)c1C[N@H+]1CCC[C@H](C)C1 ZINC000019973709 182172601 /nfs/dbraw/zinc/17/26/01/182172601.db2.gz MUJKZPAJKGWRAN-LBPRGKRZSA-N 1 2 319.405 1.348 40 30 DDEBLO Cc1c(C#N)c(=O)n(CCCO)c(O)c1C[N@@H+]1CCC[C@H](C)C1 ZINC000019973709 182172602 /nfs/dbraw/zinc/17/26/02/182172602.db2.gz MUJKZPAJKGWRAN-LBPRGKRZSA-N 1 2 319.405 1.348 40 30 DDEBLO Cc1cccc2c(C)nc(NC3=[NH+]CN(CCS)CN3)nc12 ZINC000020634328 182239797 /nfs/dbraw/zinc/23/97/97/182239797.db2.gz STIQUGZURVJXSU-UHFFFAOYSA-N 1 2 316.434 1.765 40 30 DDEBLO CCn1nccc1[C@@H]1[C@H](C#N)[C@H]([NH3+])O[C@H]2CC(C)(C)CC(=O)[C@H]12 ZINC000408717922 418810592 /nfs/dbraw/zinc/81/05/92/418810592.db2.gz ORUPQIJSFDJERM-CUXOXCPVSA-N 1 2 316.405 1.815 40 30 DDEBLO Cc1ccc(N2C(=O)NC(=O)C(=CNc3cc[nH+]cc3)C2=O)cc1 ZINC000408528251 418809443 /nfs/dbraw/zinc/80/94/43/418809443.db2.gz UXWKQUCPWIZZHH-AWEZNQCLSA-N 1 2 322.324 1.992 40 30 DDEBLO CCn1nccc1[C@@H]1[C@H](C#N)[C@H]([NH3+])O[C@H]2CC(C)(C)CC(=O)[C@@H]12 ZINC000408717923 288768843 /nfs/dbraw/zinc/76/88/43/288768843.db2.gz ORUPQIJSFDJERM-ORDIRQJYSA-N 1 2 316.405 1.815 40 30 DDEBLO N#Cc1c(F)cccc1Nc1cc(C2CC2)[nH+]c(NCCO)n1 ZINC000328994469 410042905 /nfs/dbraw/zinc/04/29/05/410042905.db2.gz JEEAXDRKTBEBGI-UHFFFAOYSA-N 1 2 313.336 1.356 40 30 DDEBLO CCOc1ccc(-n2nc(C#N)c(N3CC[NH+](C)CC3)n2)cc1 ZINC000256047223 354388504 /nfs/dbraw/zinc/38/85/04/354388504.db2.gz LFBLKVCOJZXPHC-UHFFFAOYSA-N 1 2 312.377 1.289 40 30 DDEBLO C=CCOC[C@H]1Cn2cc[nH+]c2CN(C(=O)c2cccn2C)C1 ZINC000096187840 407245481 /nfs/dbraw/zinc/24/54/81/407245481.db2.gz VJZXHSVDQZALJN-AWEZNQCLSA-N 1 2 314.389 1.696 40 30 DDEBLO Cn1nnc([C@@H](O)C/[NH+]=C\c2ccc(Br)cc2)n1 ZINC000005670098 181269616 /nfs/dbraw/zinc/26/96/16/181269616.db2.gz KXINNRZUBJUMGV-MBGMWABPSA-N 1 2 310.155 1.125 40 30 DDEBLO CCOC(=O)/C(=C\c1ccccc1)C(=O)CC[NH+]1CCOCC1 ZINC000031816683 520393237 /nfs/dbraw/zinc/39/32/37/520393237.db2.gz QDCBAAMRZGQZTF-PEZBUJJGSA-N 1 2 317.385 1.925 40 30 DDEBLO C[NH+]1CCN(c2nn(-c3ccccc3Cl)nc2C#N)CC1 ZINC000256048687 354388645 /nfs/dbraw/zinc/38/86/45/354388645.db2.gz VNAQCNYVASJKLO-UHFFFAOYSA-N 1 2 302.769 1.544 40 30 DDEBLO Cn1nc(C[NH+](C)C)c2c1CN(C(=O)c1ccc(C#N)cc1)C2 ZINC000096259076 407257528 /nfs/dbraw/zinc/25/75/28/407257528.db2.gz BPFOSJVYWXHQEU-UHFFFAOYSA-N 1 2 309.373 1.509 40 30 DDEBLO Cc1ccccc1N1C(=O)NC(=O)C(=CNc2cc[nH+]cc2)C1=O ZINC000408529023 418809680 /nfs/dbraw/zinc/80/96/80/418809680.db2.gz ZOBSGQKVTCRPLF-CYBMUJFWSA-N 1 2 322.324 1.992 40 30 DDEBLO Cc1cccc(N2C(=O)NC(=O)C(=CNc3cc[nH+]cc3)C2=O)c1 ZINC000408527345 418809989 /nfs/dbraw/zinc/80/99/89/418809989.db2.gz MWECGVKXXVEKNM-AWEZNQCLSA-N 1 2 322.324 1.992 40 30 DDEBLO C=CCOCc1nnn2c1C[N@H+](Cc1c(C)noc1C)CCC2 ZINC000096256056 407257597 /nfs/dbraw/zinc/25/75/97/407257597.db2.gz JXZQVZLSFXTYQR-UHFFFAOYSA-N 1 2 317.393 1.991 40 30 DDEBLO C=CCOCc1nnn2c1C[N@@H+](Cc1c(C)noc1C)CCC2 ZINC000096256056 407257599 /nfs/dbraw/zinc/25/75/99/407257599.db2.gz JXZQVZLSFXTYQR-UHFFFAOYSA-N 1 2 317.393 1.991 40 30 DDEBLO c1ccc2c(c1)-c1nc3ccccc3nc1C2=NNC1=[NH+]CCN1 ZINC000101072541 407308873 /nfs/dbraw/zinc/30/88/73/407308873.db2.gz WCLJQMYGKXYTLB-XQNSMLJCSA-N 1 2 314.352 1.911 40 30 DDEBLO CCn1nccc1[C@@H]1[C@H](C#N)[C@H]([NH3+])O[C@@H]2CC(C)(C)CC(=O)[C@H]21 ZINC000408717925 288768830 /nfs/dbraw/zinc/76/88/30/288768830.db2.gz ORUPQIJSFDJERM-YRSMIWHRSA-N 1 2 316.405 1.815 40 30 DDEBLO NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1CCCn1cc[nH+]c1 ZINC000016757450 182059946 /nfs/dbraw/zinc/05/99/46/182059946.db2.gz PRJJUZCYNPQJFZ-UHFFFAOYSA-N 1 2 322.372 1.362 40 30 DDEBLO Cn1nnc([C@H](O)C/[NH+]=C\c2ccc(Br)cc2)n1 ZINC000005670097 181269197 /nfs/dbraw/zinc/26/91/97/181269197.db2.gz KXINNRZUBJUMGV-YRVKEHPISA-N 1 2 310.155 1.125 40 30 DDEBLO Cn1cc(C[NH+]2CCC(NC(=O)c3ccsc3)CC2)nn1 ZINC000328888788 410002594 /nfs/dbraw/zinc/00/25/94/410002594.db2.gz QIPTXNBUSRSMBA-UHFFFAOYSA-N 1 2 305.407 1.846 40 30 DDEBLO C[NH+]1CCN(c2nn(-c3ccc(Cl)cc3)nc2C#N)CC1 ZINC000256046911 354388536 /nfs/dbraw/zinc/38/85/36/354388536.db2.gz IWZPNFLVDQPQQD-UHFFFAOYSA-N 1 2 302.769 1.544 40 30 DDEBLO COC[C@H]1Cn2cc[nH+]c2CN(C(=O)c2cccc(C#N)c2)C1 ZINC000096187765 407245506 /nfs/dbraw/zinc/24/55/06/407245506.db2.gz OEBVTWJUECQFQV-AWEZNQCLSA-N 1 2 310.357 1.673 40 30 DDEBLO C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1 ZINC000008300609 539029417 /nfs/dbraw/zinc/02/94/17/539029417.db2.gz ULZPJRCRHCQJJU-RWMBFGLXSA-N 1 2 310.444 1.370 40 30 biogenic,in-vitro DDEBLO C=CCN1C(=O)C[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1=O ZINC000101163456 407309174 /nfs/dbraw/zinc/30/91/74/407309174.db2.gz WFMPUXPXOISURD-HNNXBMFYSA-N 1 2 317.364 1.261 40 30 DDEBLO CCn1nccc1[C@@H]1[C@H](C#N)[C@H]([NH3+])O[C@@H]2CC(C)(C)CC(=O)[C@@H]21 ZINC000408717924 418810814 /nfs/dbraw/zinc/81/08/14/418810814.db2.gz ORUPQIJSFDJERM-XEQQAGFISA-N 1 2 316.405 1.815 40 30 DDEBLO Cn1cc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@H]3CC(C)(C)CC(=O)[C@@H]23)cn1 ZINC000408717907 302931076 /nfs/dbraw/zinc/93/10/76/302931076.db2.gz DOJAHBXGARYNGY-VNUKXSOBSA-N 1 2 302.378 1.332 40 30 DDEBLO C=CCN1CCOC[C@@]2(C[N@H+](Cc3cccs3)CCO2)C1 ZINC000096229403 407254149 /nfs/dbraw/zinc/25/41/49/407254149.db2.gz VGQRQQUFWJXKKY-INIZCTEOSA-N 1 2 308.447 1.837 40 30 DDEBLO C=CCN1CCOC[C@@]2(C[N@@H+](Cc3cccs3)CCO2)C1 ZINC000096229403 407254151 /nfs/dbraw/zinc/25/41/51/407254151.db2.gz VGQRQQUFWJXKKY-INIZCTEOSA-N 1 2 308.447 1.837 40 30 DDEBLO C[C@H](CO)Nc1nc(Nc2ccccc2C#N)cc(C2CC2)[nH+]1 ZINC000328984120 410038309 /nfs/dbraw/zinc/03/83/09/410038309.db2.gz HLMFUQZCIPPHEI-LLVKDONJSA-N 1 2 309.373 1.606 40 30 DDEBLO Cc1c(C#N)c(=O)n(C[C@@H](C)O)c(O)c1C[NH+]1CCCCC1 ZINC000019681540 182136677 /nfs/dbraw/zinc/13/66/77/182136677.db2.gz VYDOPBLEJFIMFI-LLVKDONJSA-N 1 2 305.378 1.101 40 30 DDEBLO C=CCOC[C@H]1C[N@H+](Cc2cnn(C)c2)Cc2nnn(CC)c21 ZINC000096045540 407226549 /nfs/dbraw/zinc/22/65/49/407226549.db2.gz SBTQHSGMMDNDQC-CQSZACIVSA-N 1 2 316.409 1.334 40 30 DDEBLO C=CCOC[C@H]1C[N@@H+](Cc2cnn(C)c2)Cc2nnn(CC)c21 ZINC000096045540 407226550 /nfs/dbraw/zinc/22/65/50/407226550.db2.gz SBTQHSGMMDNDQC-CQSZACIVSA-N 1 2 316.409 1.334 40 30 DDEBLO C=CCOC[C@@H]1c2c([nH+]cn2C)CCN1Cc1nccn1C ZINC000096260286 407258509 /nfs/dbraw/zinc/25/85/09/407258509.db2.gz FZTSSHIQBXCHAK-CQSZACIVSA-N 1 2 301.394 1.456 40 30 DDEBLO CN(C)c1ccc(C=[NH+]Nc2nncn2N)cc1Br ZINC000005334482 282280543 /nfs/dbraw/zinc/28/05/43/282280543.db2.gz GCOPLPXXRVXCIX-MKMNVTDBSA-N 1 2 324.186 1.266 40 30 DDEBLO Cc1cc(=O)[nH]c(NC(=[NH2+])NCCc2cn(C)c3ccccc23)n1 ZINC000020423497 333322184 /nfs/dbraw/zinc/32/21/84/333322184.db2.gz DSPQXAQCSNRVNR-UHFFFAOYSA-N 1 2 324.388 1.349 40 30 DDEBLO Cc1nc(NC2=[NH+]CN(CCS)CN2)nc2ccccc12 ZINC000019332433 182115525 /nfs/dbraw/zinc/11/55/25/182115525.db2.gz SFZZEIZRUJUCKH-UHFFFAOYSA-N 1 2 302.407 1.456 40 30 DDEBLO N#Cc1cccc(OC[C@@H]2CO[C@@H]3C[N@H+](Cc4ncc[nH]4)C[C@H]23)c1 ZINC000096219459 407252168 /nfs/dbraw/zinc/25/21/68/407252168.db2.gz OSXBUKYHEJKXRQ-DJIMGWMZSA-N 1 2 324.384 1.807 40 30 DDEBLO N#Cc1cccc(OC[C@@H]2CO[C@@H]3C[N@@H+](Cc4ncc[nH]4)C[C@H]23)c1 ZINC000096219459 407252171 /nfs/dbraw/zinc/25/21/71/407252171.db2.gz OSXBUKYHEJKXRQ-DJIMGWMZSA-N 1 2 324.384 1.807 40 30 DDEBLO C(=N/N1CCOCC1)\c1cccc(/C=[NH+]/N2CCOCC2)c1 ZINC000006684015 181370770 /nfs/dbraw/zinc/37/07/70/181370770.db2.gz VFOZQDRATRNJEJ-HBKJEHTGSA-N 1 2 302.378 1.019 40 30 DDEBLO C[C@@H](CO)Nc1nc(Nc2ccccc2C#N)cc(C2CC2)[nH+]1 ZINC000328984121 410036359 /nfs/dbraw/zinc/03/63/59/410036359.db2.gz HLMFUQZCIPPHEI-NSHDSACASA-N 1 2 309.373 1.606 40 30 DDEBLO Cn1cc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@H]3CC(C)(C)CC(=O)[C@H]23)cn1 ZINC000408717908 418810684 /nfs/dbraw/zinc/81/06/84/418810684.db2.gz DOJAHBXGARYNGY-XKNKYKOPSA-N 1 2 302.378 1.332 40 30 DDEBLO C=CCN1CC2(CC[NH+](Cc3nccs3)CC2)OCC1=O ZINC000096201365 407248505 /nfs/dbraw/zinc/24/85/05/407248505.db2.gz RUZQVSVBISCKMW-UHFFFAOYSA-N 1 2 307.419 1.523 40 30 DDEBLO C=CCOC[C@@H]1Cn2ccnc2C[N@H+](Cc2cnn(C)c2)C1 ZINC000096187831 407245281 /nfs/dbraw/zinc/24/52/81/407245281.db2.gz XEDPVOKCJHFPCK-HNNXBMFYSA-N 1 2 301.394 1.451 40 30 DDEBLO C=CCOC[C@@H]1Cn2ccnc2C[N@@H+](Cc2cnn(C)c2)C1 ZINC000096187831 407245285 /nfs/dbraw/zinc/24/52/85/407245285.db2.gz XEDPVOKCJHFPCK-HNNXBMFYSA-N 1 2 301.394 1.451 40 30 DDEBLO C=CCN1CC[N@@H+](C)C2(CCN(C(=O)c3ccco3)CC2)C1=O ZINC000096050063 407227743 /nfs/dbraw/zinc/22/77/43/407227743.db2.gz XGMPUAVCZMHJFR-UHFFFAOYSA-N 1 2 317.389 1.214 40 30 DDEBLO C=CCN1CC[N@H+](C)C2(CCN(C(=O)c3ccco3)CC2)C1=O ZINC000096050063 407227747 /nfs/dbraw/zinc/22/77/47/407227747.db2.gz XGMPUAVCZMHJFR-UHFFFAOYSA-N 1 2 317.389 1.214 40 30 DDEBLO CC[NH+]1CCN(c2c([N+](=O)[O-])cc(C#N)cc2[N+](=O)[O-])CC1 ZINC000026508696 276202565 /nfs/dbraw/zinc/20/25/65/276202565.db2.gz BPPJDYANOOOGGB-UHFFFAOYSA-N 1 2 305.294 1.517 40 30 DDEBLO COC(C)(C)CCOc1c(N)cc(C#N)n1Cc1[nH+]ccn1C ZINC000225878145 407608014 /nfs/dbraw/zinc/60/80/14/407608014.db2.gz UADWCPKZPMJVQE-UHFFFAOYSA-N 1 2 317.393 1.918 40 30 DDEBLO