smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C(=O)CN(Cc2cc(Cl)cc(Cl)c2O)CC1=O ZINC001203574216 743875892 /nfs/dbraw/zinc/87/58/92/743875892.db2.gz PZJMDXSGYBISGW-UHFFFAOYSA-N 0 2 317.172 1.890 20 10 DDCDLN CC(C)(C)NC(=O)[C@@]12C[C@@H]1CCN2C(=O)c1cc(O)[nH]c(=O)c1 ZINC001270175795 842356638 /nfs/dbraw/zinc/35/66/38/842356638.db2.gz IQCPNHINBFDLFO-MGPLVRAMSA-N 0 2 319.361 1.012 20 10 DDCDLN O=C([O-])c1ccc(C[N@@H+]2CCO[C@H](C(F)(F)F)C2)c(O)c1 ZINC001231455596 885676851 /nfs/dbraw/zinc/67/68/51/885676851.db2.gz REXIADRYPWOXIA-NSHDSACASA-N 0 2 305.252 1.854 20 10 DDCDLN O=C([O-])c1ccc(C[N@H+]2CCO[C@H](C(F)(F)F)C2)c(O)c1 ZINC001231455596 885676857 /nfs/dbraw/zinc/67/68/57/885676857.db2.gz REXIADRYPWOXIA-NSHDSACASA-N 0 2 305.252 1.854 20 10 DDCDLN Cc1cc(NS(=O)(=O)c2cnn([C@H]3CCOC3)c2)ccc1O ZINC000271975929 407743154 /nfs/dbraw/zinc/74/31/54/407743154.db2.gz VRYNSJLEBCFVOB-LBPRGKRZSA-N 0 2 323.374 1.659 20 10 DDCDLN Cc1cc(C(=O)OCc2n[nH]c(=O)[nH]2)c(C)n1-c1ccccn1 ZINC000774920862 697942221 /nfs/dbraw/zinc/94/22/21/697942221.db2.gz YQXILJWVHUZMDF-UHFFFAOYSA-N 0 2 313.317 1.670 20 10 DDCDLN CC[C@H]1C(=O)NCC[N@H+]1Cc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000775676289 698021503 /nfs/dbraw/zinc/02/15/03/698021503.db2.gz PECPPASUDUYXKH-KRWDZBQOSA-N 0 2 316.449 1.149 20 10 DDCDLN CN1CC[C@](O)(C[NH2+]Cc2ccc(Br)cc2O)C1 ZINC000702627666 699230980 /nfs/dbraw/zinc/23/09/80/699230980.db2.gz FMOQACQTVYGXHG-ZDUSSCGKSA-N 0 2 315.211 1.311 20 10 DDCDLN O=C(NCc1cc(F)c(N2CCOCC2)c(F)c1)C(F)(F)F ZINC000837708951 707722688 /nfs/dbraw/zinc/72/26/88/707722688.db2.gz YWYPILAFLZTLPX-UHFFFAOYSA-N 0 2 324.249 1.980 20 10 DDCDLN NC(=O)c1n[nH]c2c1CCN(Cc1c(F)ccc(F)c1O)C2 ZINC001276942741 881199000 /nfs/dbraw/zinc/19/90/00/881199000.db2.gz XQXRPDVTKYDLQW-UHFFFAOYSA-N 0 2 308.288 1.051 20 10 DDCDLN NC(=O)c1[nH]nc2c1CCN(Cc1c(F)ccc(F)c1O)C2 ZINC001276942741 881199003 /nfs/dbraw/zinc/19/90/03/881199003.db2.gz XQXRPDVTKYDLQW-UHFFFAOYSA-N 0 2 308.288 1.051 20 10 DDCDLN Cc1nc(S(=O)(=O)Nc2cc(F)c(O)cc2F)cn1C ZINC001260549013 899166459 /nfs/dbraw/zinc/16/64/59/899166459.db2.gz UOOHVPNNBCKFKZ-UHFFFAOYSA-N 0 2 303.290 1.513 20 10 DDCDLN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1nc(=O)[nH][nH]1 ZINC000126568598 696763384 /nfs/dbraw/zinc/76/33/84/696763384.db2.gz ZKGBMTXFDPZDDG-UHFFFAOYSA-N 0 2 315.377 1.361 20 10 DDCDLN COc1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2O)c(O)c1 ZINC000794377227 699805539 /nfs/dbraw/zinc/80/55/39/699805539.db2.gz PHEDXJCFFBGEBU-UHFFFAOYSA-N 0 2 318.285 1.945 20 10 DDCDLN O=C(Nc1nc(C2=S=CC=C2)n[nH]1)c1ccnn1C1CCC1 ZINC000931797300 714187508 /nfs/dbraw/zinc/18/75/08/714187508.db2.gz SZKRCUGUDDRJRY-UHFFFAOYSA-N 0 2 314.374 1.604 20 10 DDCDLN O=S(=O)(Nc1cccc(O)c1O)c1ccc2nsnc2c1 ZINC001186261291 744367555 /nfs/dbraw/zinc/36/75/55/744367555.db2.gz LUBRRRQSPFSEBL-UHFFFAOYSA-N 0 2 323.355 1.903 20 10 DDCDLN CCOC(=O)[C@H]1CN(Cc2c(F)ccc(F)c2O)CCO1 ZINC001139684190 780369550 /nfs/dbraw/zinc/36/95/50/780369550.db2.gz RRYLRNSGKVQCRJ-GFCCVEGCSA-N 0 2 301.289 1.434 20 10 DDCDLN OC[C@H]1CCN(Cc2c(O)ccc(Cl)c2Cl)C[C@@H]1O ZINC001237077448 889494360 /nfs/dbraw/zinc/49/43/60/889494360.db2.gz IBZIIUWIYBUVMW-PELKAZGASA-N 0 2 306.189 1.874 20 10 DDCDLN Cn1cc(S(=O)(=O)Nc2ccc(O)cc2C(F)(F)F)cn1 ZINC001259826735 898835090 /nfs/dbraw/zinc/83/50/90/898835090.db2.gz MEFGWMJFTWLXBY-UHFFFAOYSA-N 0 2 321.280 1.945 20 10 DDCDLN COCCS(=O)(=O)Nc1ccccc1C(=O)c1ccncc1 ZINC001259972908 898998464 /nfs/dbraw/zinc/99/84/64/898998464.db2.gz GQBNSKGKOIQRPV-UHFFFAOYSA-N 0 2 320.370 1.701 20 10 DDCDLN CCOc1cc(O)ccc1NS(=O)(=O)c1cn(C)nc1C ZINC000288363123 409162612 /nfs/dbraw/zinc/16/26/12/409162612.db2.gz XTOBQDIJSVJOBB-UHFFFAOYSA-N 0 2 311.363 1.634 20 10 DDCDLN OC[C@H]1CCCN1C[C@H]1CCC[N@@H+]1Cc1cccc(F)c1O ZINC000361064817 418575624 /nfs/dbraw/zinc/57/56/24/418575624.db2.gz CLPZYZCMFUIPFS-HUUCEWRRSA-N 0 2 308.397 1.952 20 10 DDCDLN OC[C@H]1CCCN1C[C@H]1CCC[N@H+]1Cc1cccc(F)c1O ZINC000361064817 418575628 /nfs/dbraw/zinc/57/56/28/418575628.db2.gz CLPZYZCMFUIPFS-HUUCEWRRSA-N 0 2 308.397 1.952 20 10 DDCDLN CC(=O)NCC[N@H+](Cc1cccc(Cl)c1O)[C@@H](C)C(=O)[O-] ZINC000819780257 597703899 /nfs/dbraw/zinc/70/38/99/597703899.db2.gz HBGKPIZIUVNQAA-VIFPVBQESA-N 0 2 314.769 1.457 20 10 DDCDLN CC(=O)NCC[N@@H+](Cc1cccc(Cl)c1O)[C@@H](C)C(=O)[O-] ZINC000819780257 597703900 /nfs/dbraw/zinc/70/39/00/597703900.db2.gz HBGKPIZIUVNQAA-VIFPVBQESA-N 0 2 314.769 1.457 20 10 DDCDLN CN1CC[C@@](O)(C[NH2+]Cc2ccc(Br)cc2O)C1 ZINC000702627664 699231224 /nfs/dbraw/zinc/23/12/24/699231224.db2.gz FMOQACQTVYGXHG-CYBMUJFWSA-N 0 2 315.211 1.311 20 10 DDCDLN CCOC(=O)N1CCN(Cc2ccc(F)c(F)c2O)CC1 ZINC000876526816 705746361 /nfs/dbraw/zinc/74/63/61/705746361.db2.gz GZJFJKPJLYAUKF-UHFFFAOYSA-N 0 2 300.305 1.945 20 10 DDCDLN COC(=O)C[C@H]1COCCN1Cc1c(F)ccc(F)c1O ZINC001139686156 860451521 /nfs/dbraw/zinc/45/15/21/860451521.db2.gz PNFWTQMJRQTLFQ-VIFPVBQESA-N 0 2 301.289 1.434 20 10 DDCDLN C[NH+]1CCN(c2ccc(CN3CCC(F)(F)[C@@H]([NH3+])C3)cc2)CC1 ZINC001206668832 865172781 /nfs/dbraw/zinc/17/27/81/865172781.db2.gz VTIJWKJYMQBWAU-INIZCTEOSA-N 0 2 324.419 1.607 20 10 DDCDLN Cc1ccc(N)cc1S(=O)(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC001210395318 875358910 /nfs/dbraw/zinc/35/89/10/875358910.db2.gz UDCVENHCGUOQIA-UHFFFAOYSA-N 0 2 323.330 1.992 20 10 DDCDLN O=[N+]([O-])c1ccc(O)c(CNc2cccnc2-n2cncn2)c1 ZINC000161949593 408654864 /nfs/dbraw/zinc/65/48/64/408654864.db2.gz DITBOIZTKYAWCZ-UHFFFAOYSA-N 0 2 312.289 1.888 20 10 DDCDLN C[C@]1([NH2+]Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCOC1=O ZINC000289792543 409286671 /nfs/dbraw/zinc/28/66/71/409286671.db2.gz LMIZPVFJMRWLAS-LBPRGKRZSA-N 0 2 300.698 1.749 20 10 DDCDLN O=C(CCO)Nc1cc2c(cc1O)C(=O)c1ccccc1C2=O ZINC001179575010 779410662 /nfs/dbraw/zinc/41/06/62/779410662.db2.gz YCYCQYKEFSBRIJ-UHFFFAOYSA-N 0 2 311.293 1.489 20 10 DDCDLN O=C([O-])[C@@H](CO)[NH2+]Cc1cc(Cl)cc(Br)c1O ZINC001333185747 866496729 /nfs/dbraw/zinc/49/67/29/866496729.db2.gz PETPFJJWBSTERK-MRVPVSSYSA-N 0 2 324.558 1.343 20 10 DDCDLN O=S(=O)(Nc1ccc(O)c(F)c1)c1cccc2nonc21 ZINC001260440823 899144177 /nfs/dbraw/zinc/14/41/77/899144177.db2.gz PGVRLODEULCSFA-UHFFFAOYSA-N 0 2 309.278 1.868 20 10 DDCDLN O=C([N-]CC1C[NH+](Cc2cc(F)cc(F)c2O)C1)C(F)(F)F ZINC000895464260 711518988 /nfs/dbraw/zinc/51/89/88/711518988.db2.gz LUGFVOHFRDHLRG-UHFFFAOYSA-N 0 2 324.249 1.781 20 10 DDCDLN Cc1ccc([C@H](C)[NH2+]CCC[N@@H+]2CCC[C@H]2C(N)=O)c(O)c1 ZINC000273361796 130111616 /nfs/dbraw/zinc/11/16/16/130111616.db2.gz ANHPEEPJKHMFJR-ZFWWWQNUSA-N 0 2 305.422 1.691 20 10 DDCDLN CC(=O)C(=O)COC(=O)c1nn(-c2ccc(F)cc2F)cc1O ZINC000808548258 701523437 /nfs/dbraw/zinc/52/34/37/701523437.db2.gz ZTFGBDYIXGYMNI-UHFFFAOYSA-N 0 2 324.239 1.171 20 10 DDCDLN COc1cc(C)cc(C[NH+]2CCN(Cc3nnc[nH]3)CC2)c1O ZINC000895493747 711526597 /nfs/dbraw/zinc/52/65/97/711526597.db2.gz QNZXWHATAMZIAN-UHFFFAOYSA-N 0 2 317.393 1.145 20 10 DDCDLN CNC(=O)[C@@H]1CN(Cc2cc(Cl)cc(Cl)c2O)CCO1 ZINC000182480295 524086636 /nfs/dbraw/zinc/08/66/36/524086636.db2.gz BJGWEHCFHJSLQW-NSHDSACASA-N 0 2 319.188 1.646 20 10 DDCDLN CCN(CC)c1ccc(C[N@@H+]2CCO[C@@H](C(=O)[O-])C2)cc1F ZINC000840995781 702305177 /nfs/dbraw/zinc/30/51/77/702305177.db2.gz WIDHINXEKZGELV-OAHLLOKOSA-N 0 2 310.369 1.957 20 10 DDCDLN CCN(CC)c1ccc(C[N@H+]2CCO[C@@H](C(=O)[O-])C2)cc1F ZINC000840995781 702305185 /nfs/dbraw/zinc/30/51/85/702305185.db2.gz WIDHINXEKZGELV-OAHLLOKOSA-N 0 2 310.369 1.957 20 10 DDCDLN CO[C@@H](CS(=O)(=O)Nc1ccc(O)c([N+](=O)[O-])c1)C1CC1 ZINC000842587372 702737090 /nfs/dbraw/zinc/73/70/90/702737090.db2.gz CSQFNVJYVULPKA-LBPRGKRZSA-N 0 2 316.335 1.467 20 10 DDCDLN CCOC(=O)[C@@]1(C)CN(Cc2ccc(F)c(F)c2O)CCO1 ZINC000877704151 706183013 /nfs/dbraw/zinc/18/30/13/706183013.db2.gz JCROGYIBMQGWAP-OAHLLOKOSA-N 0 2 315.316 1.824 20 10 DDCDLN C[C@H](NC(=O)c1ccc(N=NC(N)=O)cc1)c1nn(C)cc1O ZINC001158304819 864558352 /nfs/dbraw/zinc/55/83/52/864558352.db2.gz FDEMABIDEPGVPI-QMMMGPOBSA-N 0 2 316.321 1.779 20 10 DDCDLN COC[C@H]1C[N@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1 ZINC000093528484 407199306 /nfs/dbraw/zinc/19/93/06/407199306.db2.gz PTHJBTXIAMSIBI-LLVKDONJSA-N 0 2 316.741 1.801 20 10 DDCDLN COC[C@H]1C[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1 ZINC000093528484 407199308 /nfs/dbraw/zinc/19/93/08/407199308.db2.gz PTHJBTXIAMSIBI-LLVKDONJSA-N 0 2 316.741 1.801 20 10 DDCDLN COc1ccc(O)c([C@H](C)NC(=O)C[C@H]2SC(=N)NC2=O)c1 ZINC000761983041 700875287 /nfs/dbraw/zinc/87/52/87/700875287.db2.gz QHXJQJMLBPUUSE-WRWORJQWSA-N 0 2 323.374 1.134 20 10 DDCDLN C[C@H]1c2nc(C(N)=O)cn2CCN1Cc1c(F)ccc(F)c1O ZINC001276941978 881194600 /nfs/dbraw/zinc/19/46/00/881194600.db2.gz IUYPNEMMJDBSLL-QMMMGPOBSA-N 0 2 322.315 1.543 20 10 DDCDLN COCc1n[nH]c(C[NH2+][C@@H](C)c2cc([N+](=O)[O-])ccc2[O-])n1 ZINC000850514013 703734889 /nfs/dbraw/zinc/73/48/89/703734889.db2.gz KMULXFFTVFHSJO-QMMMGPOBSA-N 0 2 307.310 1.416 20 10 DDCDLN O=C(c1c(F)ccc(O)c1O)N1CCC(N2CCOCC2)CC1 ZINC000898799010 708871689 /nfs/dbraw/zinc/87/16/89/708871689.db2.gz WGODNUNUYLYIDY-UHFFFAOYSA-N 0 2 324.352 1.174 20 10 DDCDLN CC(=O)c1cc(F)cc(C[N@@H+]2CCC[C@H](NC(=O)[O-])C2)c1O ZINC000823626706 604223843 /nfs/dbraw/zinc/22/38/43/604223843.db2.gz BBMVMBNYOOTFAI-LBPRGKRZSA-N 0 2 310.325 1.966 20 10 DDCDLN CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@H](NC(=O)[O-])C2)c1O ZINC000823626706 604223847 /nfs/dbraw/zinc/22/38/47/604223847.db2.gz BBMVMBNYOOTFAI-LBPRGKRZSA-N 0 2 310.325 1.966 20 10 DDCDLN CN(C)c1ccc(C[N@H+](C)CN2C[C@H](NC(=O)[O-])CC2=O)cc1 ZINC000833874419 605992863 /nfs/dbraw/zinc/99/28/63/605992863.db2.gz LZSNGDYLUZFETO-CYBMUJFWSA-N 0 2 320.393 1.010 20 10 DDCDLN CN(C)c1ccc(C[N@@H+](C)CN2C[C@H](NC(=O)[O-])CC2=O)cc1 ZINC000833874419 605992865 /nfs/dbraw/zinc/99/28/65/605992865.db2.gz LZSNGDYLUZFETO-CYBMUJFWSA-N 0 2 320.393 1.010 20 10 DDCDLN O=C(CO)N1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1 ZINC000793589960 699766353 /nfs/dbraw/zinc/76/63/53/699766353.db2.gz AQKFZXUQWMERBQ-UHFFFAOYSA-N 0 2 319.188 1.336 20 10 DDCDLN CSc1cc(O)ccc1NS(=O)(=O)c1cnc(C)n1C ZINC000863407420 705920912 /nfs/dbraw/zinc/92/09/12/705920912.db2.gz COUGHSMZKDFRRP-UHFFFAOYSA-N 0 2 313.404 1.957 20 10 DDCDLN O=C([O-])[C@H](O)C[NH2+]Cc1cc(Cl)cc(Br)c1O ZINC001332032903 865519161 /nfs/dbraw/zinc/51/91/61/865519161.db2.gz OUQPQTCNFKWACE-MRVPVSSYSA-N 0 2 324.558 1.343 20 10 DDCDLN CN1CCc2cc(CNS(=O)(=O)NCC(F)(F)F)ccc21 ZINC000367036768 418554153 /nfs/dbraw/zinc/55/41/53/418554153.db2.gz PNXWMVICAJHEET-UHFFFAOYSA-N 0 2 323.340 1.165 20 10 DDCDLN COc1cncc(S(=O)(=O)Nc2ccc(O)cc2C(C)=O)c1 ZINC000799123588 700120041 /nfs/dbraw/zinc/12/00/41/700120041.db2.gz AIASLYNVNJIGAY-UHFFFAOYSA-N 0 2 322.342 1.799 20 10 DDCDLN O=C([O-])COCCOCC[NH2+]Cc1cccc(Cl)c1O ZINC001120262634 781841227 /nfs/dbraw/zinc/84/12/27/781841227.db2.gz BPHSDYTXUHDALX-UHFFFAOYSA-N 0 2 303.742 1.253 20 10 DDCDLN C[N@H+](Cc1cccc(I)c1[O-])C1COC1 ZINC001237778832 889843108 /nfs/dbraw/zinc/84/31/08/889843108.db2.gz BYOVBRXZYHAHDF-UHFFFAOYSA-N 0 2 319.142 1.827 20 10 DDCDLN C[N@@H+](Cc1cccc(I)c1[O-])C1COC1 ZINC001237778832 889843119 /nfs/dbraw/zinc/84/31/19/889843119.db2.gz BYOVBRXZYHAHDF-UHFFFAOYSA-N 0 2 319.142 1.827 20 10 DDCDLN COc1c(O)c(C[N@@H+]2CC[C@@H](C[NH+](C)C)C2)ccc1[N+](=O)[O-] ZINC000278153570 409073822 /nfs/dbraw/zinc/07/38/22/409073822.db2.gz CMRORKPDEMXMQA-NSHDSACASA-N 0 2 309.366 1.693 20 10 DDCDLN COc1c(O)c(C[N@H+]2CC[C@@H](C[NH+](C)C)C2)ccc1[N+](=O)[O-] ZINC000278153570 409073826 /nfs/dbraw/zinc/07/38/26/409073826.db2.gz CMRORKPDEMXMQA-NSHDSACASA-N 0 2 309.366 1.693 20 10 DDCDLN [O-]c1cc(F)c(Cl)cc1CN1CC([N@@H+]2CC[C@@H](O)C2)C1 ZINC000846067747 703233585 /nfs/dbraw/zinc/23/35/85/703233585.db2.gz KGCCVWXZYFOVFP-LLVKDONJSA-N 0 2 300.761 1.436 20 10 DDCDLN [O-]c1cc(F)c(Cl)cc1CN1CC([N@H+]2CC[C@@H](O)C2)C1 ZINC000846067747 703233588 /nfs/dbraw/zinc/23/35/88/703233588.db2.gz KGCCVWXZYFOVFP-LLVKDONJSA-N 0 2 300.761 1.436 20 10 DDCDLN COC(=O)[C@@H](C[C@@H]1CCCO1)NCc1ccc(F)c(F)c1O ZINC000895867698 711630248 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