smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(-c2c3ccccc3[nH+]c3cc(N)ccc32)cc1 ZINC000003846908 567853927 /nfs/dbraw/zinc/85/39/27/567853927.db2.gz UPUDZFFFZRSNAE-UHFFFAOYSA-N 1 0 285.350 4.219 50 5 CIBARO O=[N+]([O-])c1ccc(Cl)c(C[NH+]2CCCCCCC2)c1 ZINC000000201080 567925040 /nfs/dbraw/zinc/92/50/40/567925040.db2.gz AUTLQHRLOLBNAY-UHFFFAOYSA-N 1 0 282.771 4.014 50 5 CIBARO c1ccc2c(c1)ccc1c2C=C2C[N+]3(C[C@H]2C1)CCCCC3 ZINC000002358704 567932094 /nfs/dbraw/zinc/93/20/94/567932094.db2.gz AXMQCLNJFLBXFO-GOSISDBHSA-N 1 0 290.430 4.410 50 5 CIBARO CC[N+]1(CC)CC2=Cc3c(ccc4ccccc43)C[C@@H]2C1 ZINC000002273666 169784253 /nfs/dbraw/zinc/78/42/53/169784253.db2.gz CCPFTNOMVTWKGW-QGZVFWFLSA-N 1 0 278.419 4.266 50 5 CIBARO C/C(Cl)=C\C[N+]1(C/C=C(\C)Cl)CCCCC1 ZINC000005151396 170070718 /nfs/dbraw/zinc/07/07/18/170070718.db2.gz VWKAFZBPKAEOSO-PWHKKFIBSA-N 1 0 263.232 4.272 50 5 CIBARO CC(C)[C@@H]([NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1)c1ccccn1 ZINC000095422720 567132193 /nfs/dbraw/zinc/13/21/93/567132193.db2.gz KXNOOOMNYPMEEU-SUMWQHHRSA-N 1 0 299.374 4.038 50 5 CIBARO c1cc2c3c(c1)CCC[N+]3(C1CCCCC1)CCC2 ZINC000072139729 176322767 /nfs/dbraw/zinc/32/27/67/176322767.db2.gz MATSAGKWVZQDTK-UHFFFAOYSA-N 1 0 256.413 4.219 50 5 CIBARO C[N+]1(CCCCCCCCCCCO)CCCCC1 ZINC000004184457 566873565 /nfs/dbraw/zinc/87/35/65/566873565.db2.gz ZWTALPJZBUJLCL-UHFFFAOYSA-N 1 0 270.481 4.120 50 5 CIBARO CCCC[N@H+](C)Cc1cc(=O)oc2ccc3ccccc3c12 ZINC000002411249 567113124 /nfs/dbraw/zinc/11/31/24/567113124.db2.gz JMRPCSKBIXTCFK-UHFFFAOYSA-N 1 0 295.382 4.178 50 5 CIBARO CC(C)[C@H]([NH2+][C@H](C)c1ccc([N+](=O)[O-])cc1)c1ccccn1 ZINC000095422721 567132166 /nfs/dbraw/zinc/13/21/66/567132166.db2.gz KXNOOOMNYPMEEU-DYVFJYSZSA-N 1 0 299.374 4.038 50 5 CIBARO COc1cccc2c3c(c[n+](C)c12)sc1cc(F)ccc13 ZINC000004168080 567855936 /nfs/dbraw/zinc/85/59/36/567855936.db2.gz GCBJLDLZNKCNLP-UHFFFAOYSA-N 1 0 298.362 4.180 50 5 CIBARO c1ccc2c(c1)ccc1c2C=C2C[N+]3(CCCC3)C[C@H]2C1 ZINC000002294682 570385550 /nfs/dbraw/zinc/38/55/50/570385550.db2.gz PFAOCOSDSYDGPR-QGZVFWFLSA-N 1 0 276.403 4.020 50 5 CIBARO CCCC[N@H+](Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1 ZINC000055292339 570394196 /nfs/dbraw/zinc/39/41/96/570394196.db2.gz SDNWPIDSJRCSDG-UHFFFAOYSA-N 1 0 298.386 4.397 50 5 CIBARO CCC[N+]1(CCC)Cc2cc3ccccc3cc2C1 ZINC000001241575 717087343 /nfs/dbraw/zinc/08/73/43/717087343.db2.gz BJMCGNSGCHEUFH-UHFFFAOYSA-N 1 0 254.397 4.490 50 5 CIBARO C[N+](C)(C)CCCCOC(c1ccccc1)c1ccccc1 ZINC000002913594 717095679 /nfs/dbraw/zinc/09/56/79/717095679.db2.gz ZFWJDTCIJRUUIJ-UHFFFAOYSA-N 1 0 298.450 4.279 50 5 CIBARO C=Cc1c2c(c(Cl)c3ccccc13)C[N+](C)(C)C2 ZINC000000494746 169655954 /nfs/dbraw/zinc/65/59/54/169655954.db2.gz KHRZUJKLAOJSSI-UHFFFAOYSA-N 1 0 258.772 4.226 50 5 CIBARO CCCC[N@H+](C)Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000004986768 520420050 /nfs/dbraw/zinc/42/00/50/520420050.db2.gz LJBNVNDZSDKPFT-UHFFFAOYSA-N 1 0 288.347 4.087 50 5 CIBARO CC[N+]1(CC)CC2=Cc3c(ccc4ccccc43)C[C@H]2C1 ZINC000002273667 567074195 /nfs/dbraw/zinc/07/41/95/567074195.db2.gz CCPFTNOMVTWKGW-KRWDZBQOSA-N 1 0 278.419 4.266 50 5 CIBARO CC1(C)C[N+](Cc2ccccc2)(Cc2ccccc2)C1 ZINC000001726978 567842947 /nfs/dbraw/zinc/84/29/47/567842947.db2.gz CFPZRKOQELOYTQ-UHFFFAOYSA-N 1 0 266.408 4.243 50 5 CIBARO C[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21 ZINC000004538808 567858013 /nfs/dbraw/zinc/85/80/13/567858013.db2.gz OPOTWUHKVSPPBY-UHFFFAOYSA-N 1 0 270.355 4.485 50 5 CIBARO C[N+](C)(C)Cc1c2ccccc2[nH]c1-c1ccccc1 ZINC000000402379 184527678 /nfs/dbraw/zinc/52/76/78/184527678.db2.gz CLCMPIGBIIJQMY-UHFFFAOYSA-N 1 0 265.380 4.041 50 5 CIBARO C[C@@H](c1ccccc1)[C@H](c1ccccc1)[N+](C)(C)C ZINC000003132898 260010954 /nfs/dbraw/zinc/01/09/54/260010954.db2.gz UAMJPHUIMPFLOK-MAUKXSAKSA-N 1 0 254.397 4.238 50 5 CIBARO C[C@H](c1ccccc1)[C@H](c1ccccc1)[N+](C)(C)C ZINC000003132899 260011079 /nfs/dbraw/zinc/01/10/79/260011079.db2.gz UAMJPHUIMPFLOK-CRAIPNDOSA-N 1 0 254.397 4.238 50 5 CIBARO O=[N+]([O-])c1cccc(C2([NH+]3CCCCC3)CCCCC2)c1 ZINC000004789078 170017926 /nfs/dbraw/zinc/01/79/26/170017926.db2.gz FNBJJYLGOXMMHZ-UHFFFAOYSA-N 1 0 288.391 4.240 50 5 CIBARO CC[N+]1(CC)Cc2cc3ccc(Cl)cc3cc2C1 ZINC000000495193 570283090 /nfs/dbraw/zinc/28/30/90/570283090.db2.gz GXUZSVSPGTVVAY-UHFFFAOYSA-N 1 0 260.788 4.363 50 5 CIBARO C[N+](C)(C)Cc1c2ccccc2cc2ccccc21 ZINC000003202773 169867798 /nfs/dbraw/zinc/86/77/98/169867798.db2.gz KUTAKSMRMVXKGO-UHFFFAOYSA-N 1 0 250.365 4.199 50 5 CIBARO CC[NH+](CC)Cc1c(C)[nH]c2c3ccccc3ccc2c1=O ZINC000008700867 170346558 /nfs/dbraw/zinc/34/65/58/170346558.db2.gz STKKPPHRPPTOPT-UHFFFAOYSA-N 1 0 294.398 4.244 50 5 CIBARO CN(C)c1c2oc3ccccc3c2[nH+]c2ccccc21 ZINC000039172328 174164807 /nfs/dbraw/zinc/16/48/07/174164807.db2.gz YEJBUXKATCHOBF-UHFFFAOYSA-N 1 0 262.312 4.200 50 5 CIBARO Cc1c2c(cc3ccc4ccccc4c31)C[N+](C)(C)C2 ZINC000002129422 567051518 /nfs/dbraw/zinc/05/15/18/567051518.db2.gz AAPDQLIBFTVVDV-UHFFFAOYSA-N 1 0 262.376 4.391 50 5 CIBARO CCCCOC[n+]1cccc2c3ccccc3ccc21 ZINC000003184449 567162750 /nfs/dbraw/zinc/16/27/50/567162750.db2.gz XWDUQJHYFAAYQD-UHFFFAOYSA-N 1 0 266.364 4.055 50 5 CIBARO CCSc1nc2ccccc2c2nc3ccccc3n21 ZINC000003489575 567175979 /nfs/dbraw/zinc/17/59/79/567175979.db2.gz FOJRXDAJKTZFGO-UHFFFAOYSA-N 1 0 279.368 4.148 50 5 CIBARO C[C@]12c3ccccc3[N+](C)(C)C(C)(C)[C@H]1C2(Cl)Cl ZINC000001277971 567877239 /nfs/dbraw/zinc/87/72/39/567877239.db2.gz FTWCAOXRXJZJQK-OCCSQVGLSA-N 1 0 285.238 4.107 50 5 CIBARO Cc1ccc2[nH]c3c(c2c1)C[N@+](C)(Cc1ccccc1)CC3 ZINC000245297660 189916633 /nfs/dbraw/zinc/91/66/33/189916633.db2.gz WEKBYODVGZLSKM-QFIPXVFZSA-N 1 0 291.418 4.179 50 5 CIBARO C[C@@]12c3ccccc3[N+](C)(C)C(C)(C)[C@@H]1C2(Cl)Cl ZINC000001277972 169693934 /nfs/dbraw/zinc/69/39/34/169693934.db2.gz FTWCAOXRXJZJQK-GXTWGEPZSA-N 1 0 285.238 4.107 50 5 CIBARO Cc1ccc(C[NH2+]C2CCCCCCC2)cc1[N+](=O)[O-] ZINC000034994924 566843964 /nfs/dbraw/zinc/84/39/64/566843964.db2.gz WPXWODCSDQHELW-UHFFFAOYSA-N 1 0 276.380 4.106 50 5 CIBARO Cc1ccc2cc3c(cc2c1)C[N+]1(C3)CCCCC1 ZINC000002331896 567099775 /nfs/dbraw/zinc/09/97/75/567099775.db2.gz YSQKDQSOCPJLDU-UHFFFAOYSA-N 1 0 252.381 4.163 50 5 CIBARO C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 ZINC000001482039 169709374 /nfs/dbraw/zinc/70/93/74/169709374.db2.gz LCTZPQRFOZKZNK-UHFFFAOYSA-N 1 0 278.419 4.359 50 5 world CIBARO CC(C)[C@@H]([NH2+][C@H](C)c1ccc([N+](=O)[O-])cc1)c1ccccn1 ZINC000095422722 567130647 /nfs/dbraw/zinc/13/06/47/567130647.db2.gz KXNOOOMNYPMEEU-CXAGYDPISA-N 1 0 299.374 4.038 50 5 CIBARO Cc1cccc([C@@H]2CCC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000015836838 570343878 /nfs/dbraw/zinc/34/38/78/570343878.db2.gz ZISWQOVLGSCSEW-SFHVURJKSA-N 1 0 296.370 4.240 50 5 CIBARO c1cc[n+](Cc2c3ccccc3cc3ccccc32)cc1 ZINC000004829179 170025062 /nfs/dbraw/zinc/02/50/62/170025062.db2.gz CUVZLKMEDNAMAX-UHFFFAOYSA-N 1 0 270.355 4.329 50 5 CIBARO C[C@@H](O)C[NH2+]Cc1c2ccccc2c(Cl)c2ccccc21 ZINC000036393097 567002276 /nfs/dbraw/zinc/00/22/76/567002276.db2.gz KDTYIGYZNBDDES-GFCCVEGCSA-N 1 0 299.801 4.117 50 5 CIBARO c1ccc2c(c1)ccc1c2C=C2C[N+]3(CCCC3)C[C@@H]2C1 ZINC000002294683 570385767 /nfs/dbraw/zinc/38/57/67/570385767.db2.gz PFAOCOSDSYDGPR-KRWDZBQOSA-N 1 0 276.403 4.020 50 5 CIBARO CCc1c(C)nc2sc3c(ccc4ccccc34)[n+]2c1C ZINC000028294793 171555364 /nfs/dbraw/zinc/55/53/64/171555364.db2.gz ZMMQLKIJKABUNP-UHFFFAOYSA-N 1 0 293.415 4.367 50 5 CIBARO C[N+]1(c2ccccc2)Cc2cc3ccccc3cc2C1 ZINC000001306694 566859763 /nfs/dbraw/zinc/85/97/63/566859763.db2.gz NMLICDJECRERAE-UHFFFAOYSA-N 1 0 260.360 4.491 50 5 CIBARO Cc1ccc2[nH]c3c(c2c1)C[N@@+](C)(Cc1ccccc1)CC3 ZINC000245297659 566969582 /nfs/dbraw/zinc/96/95/82/566969582.db2.gz WEKBYODVGZLSKM-JOCHJYFZSA-N 1 0 291.418 4.179 50 5 CIBARO COc1cccc2c3c(c[n+](C)c12)sc1cccc(F)c13 ZINC000004168083 169940472 /nfs/dbraw/zinc/94/04/72/169940472.db2.gz UASPZHVMQGQYHA-UHFFFAOYSA-N 1 0 298.362 4.180 50 5 CIBARO COC(=O)CCCCCCCCCC[N+]1(C)CCCCC1 ZINC000004184444 566875326 /nfs/dbraw/zinc/87/53/26/566875326.db2.gz XPARXPKSSHTTNR-UHFFFAOYSA-N 1 0 298.491 4.301 50 5 CIBARO C[NH+](C)CCC(=O)c1cc2ccccc2c2ccccc12 ZINC000096026510 567136704 /nfs/dbraw/zinc/13/67/04/567136704.db2.gz NPQVBQMNQDUWOV-UHFFFAOYSA-N 1 0 277.367 4.127 50 5 CIBARO CC[N+]1(CC)c2ccccc2C[C@@H]1c1ccccc1 ZINC000004265640 567856568 /nfs/dbraw/zinc/85/65/68/567856568.db2.gz ASMWBPDKXPDQBD-GOSISDBHSA-N 1 0 252.381 4.331 50 5 CIBARO C[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2 ZINC000001246852 169692833 /nfs/dbraw/zinc/69/28/33/169692833.db2.gz KFWWSDHUPLWRKI-UHFFFAOYSA-N 1 0 290.430 4.359 50 5 CIBARO C[N+]1(Cc2cc3ccccc3c3c2COC3)CCCCC1 ZINC000001744712 169753883 /nfs/dbraw/zinc/75/38/83/169753883.db2.gz IGGAOPLDQFXEBJ-UHFFFAOYSA-N 1 0 282.407 4.001 50 5 CIBARO C[C@H](O)C[NH2+]Cc1c2ccccc2c(Cl)c2ccccc21 ZINC000036393096 567002062 /nfs/dbraw/zinc/00/20/62/567002062.db2.gz KDTYIGYZNBDDES-LBPRGKRZSA-N 1 0 299.801 4.117 50 5 CIBARO Cc1c2ccccc2c(CSC(N)=[NH2+])c2ccccc12 ZINC000003954430 567854803 /nfs/dbraw/zinc/85/48/03/567854803.db2.gz HXWYHTMSLSSLAO-UHFFFAOYSA-N 1 0 280.396 4.428 50 5 aggregator,in-vitro CIBARO CCCC[N@H+](C)Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000023280566 567908670 /nfs/dbraw/zinc/90/86/70/567908670.db2.gz DAHDLUUMQWRSON-UHFFFAOYSA-N 1 0 288.347 4.087 50 5 CIBARO Cc1cccc([C@H]2CCC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000015836841 570343961 /nfs/dbraw/zinc/34/39/61/570343961.db2.gz ZISWQOVLGSCSEW-GOSISDBHSA-N 1 0 296.370 4.240 50 5 CIBARO CC(C)[C@H]([NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1)c1ccccn1 ZINC000095422719 567131329 /nfs/dbraw/zinc/13/13/29/567131329.db2.gz KXNOOOMNYPMEEU-GUYCJALGSA-N 1 0 299.374 4.038 50 5 CIBARO c1ccc2c(c1)ccc1c2C=C2C[N+]3(C[C@@H]2C1)CCCCC3 ZINC000002358706 567932136 /nfs/dbraw/zinc/93/21/36/567932136.db2.gz AXMQCLNJFLBXFO-SFHVURJKSA-N 1 0 290.430 4.410 50 5 CIBARO CC(C)(C)[NH2+]Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000236662297 567932888 /nfs/dbraw/zinc/93/28/88/567932888.db2.gz ZBMBOWYRTSNONK-UHFFFAOYSA-N 1 0 290.388 4.211 50 5 CIBARO CC[N+]1(CC)c2ccccc2C[C@H]1c1ccccc1 ZINC000004265641 169950582 /nfs/dbraw/zinc/95/05/82/169950582.db2.gz ASMWBPDKXPDQBD-SFHVURJKSA-N 1 0 252.381 4.331 50 5 CIBARO C[C@@H](c1ccccc1)[C@@H](c1ccccc1)[N+](C)(C)C ZINC000003132896 260011144 /nfs/dbraw/zinc/01/11/44/260011144.db2.gz UAMJPHUIMPFLOK-YJBOKZPZSA-N 1 0 254.397 4.238 50 5 CIBARO C[C@H](c1ccccc1)[C@@H](c1ccccc1)[N+](C)(C)C ZINC000003132897 260011162 /nfs/dbraw/zinc/01/11/62/260011162.db2.gz UAMJPHUIMPFLOK-QAPCUYQASA-N 1 0 254.397 4.238 50 5 CIBARO CCCC[N@H+](C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000004986125 520420646 /nfs/dbraw/zinc/42/06/46/520420646.db2.gz RWSTVYYIDFGAQC-UHFFFAOYSA-N 1 0 288.347 4.087 50 5 CIBARO CN(C)c1ccc2nc3c(ccc4ccccc43)[o+]c2c1 ZINC000012371961 567863235 /nfs/dbraw/zinc/86/32/35/567863235.db2.gz BZAQMGZYZWMMRU-UHFFFAOYSA-N 1 0 275.331 4.481 50 5 in-vitro CIBARO COc1cccc2c3c(c[n+](C)c12)sc1ccc(F)cc13 ZINC000002125226 570374512 /nfs/dbraw/zinc/37/45/12/570374512.db2.gz RUFPEHQCPKSEOJ-UHFFFAOYSA-N 1 0 298.362 4.180 50 5 CIBARO