smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]([NH2+]Cc1cc(Cl)ccc1O)c1nc(C(C)(C)C)no1 ZINC000174662589 1035813931 /nfs/dbraw/zinc/81/39/31/1035813931.db2.gz NMKHHVAOIHXMDC-VIFPVBQESA-N -1 2 309.797 3.577 20 10 DHCDLM Oc1ccc(Cl)cc1C[NH2+][C@@H]1c2ccccc2OC[C@H]1F ZINC000922525274 1020114633 /nfs/dbraw/zinc/11/46/33/1020114633.db2.gz KWNNJLLNSDVEDS-CZUORRHYSA-N -1 2 307.752 3.607 20 10 DHCDLM Oc1ccc(Cl)cc1C[N@@H+]1CCOC[C@@H]1c1ccccc1 ZINC000769502836 1023167792 /nfs/dbraw/zinc/16/77/92/1023167792.db2.gz AUFCURFBCKFBMT-MRXNPFEDSA-N -1 2 303.789 3.619 20 10 DHCDLM Oc1ccc(Cl)c(F)c1C[N@H+]1CC[C@@H](O)c2ccccc2C1 ZINC000373822016 1029824740 /nfs/dbraw/zinc/82/47/40/1029824740.db2.gz WLXNYRPXQDWFMH-MRXNPFEDSA-N -1 2 321.779 3.624 20 10 DHCDLM COc1ccccc1C[N@H+](C)Cc1c(O)ccc(Cl)c1F ZINC000792156471 1024636617 /nfs/dbraw/zinc/63/66/17/1024636617.db2.gz HHVLQBXULHAJCN-UHFFFAOYSA-N -1 2 309.768 3.825 20 10 DHCDLM C[C@@H]([NH2+]Cc1cc(Cl)ccc1O)c1nc(C(C)(C)C)no1 ZINC000174662598 1035816482 /nfs/dbraw/zinc/81/64/82/1035816482.db2.gz NMKHHVAOIHXMDC-SECBINFHSA-N -1 2 309.797 3.577 20 10 DHCDLM Oc1ccc(F)cc1C[N@@H+]1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000779000269 1027758218 /nfs/dbraw/zinc/75/82/18/1027758218.db2.gz SRNUXJDENUMCBB-UHFFFAOYSA-N -1 2 314.335 3.710 20 10 DHCDLM Oc1c(Cl)cccc1C[NH2+]Cc1ncoc1-c1ccccc1 ZINC000378449595 337073126 /nfs/dbraw/zinc/07/31/26/337073126.db2.gz GHQQHXXIKXCYSJ-UHFFFAOYSA-N -1 2 314.772 3.990 20 10 DHCDLM Cc1cc(Cl)cc(C[N@@H+]2CCCC[C@H]2c2ncc[nH]2)c1O ZINC000179938122 337172673 /nfs/dbraw/zinc/17/26/73/337172673.db2.gz FSQOPVMUSGYYTF-AWEZNQCLSA-N -1 2 305.809 3.804 20 10 DHCDLM Oc1ccc(Cl)c(F)c1C[N@H+]1CC[C@H](O)c2ccccc2C1 ZINC000373822015 1029825166 /nfs/dbraw/zinc/82/51/66/1029825166.db2.gz WLXNYRPXQDWFMH-INIZCTEOSA-N -1 2 321.779 3.624 20 10 DHCDLM Oc1c(F)cc(F)cc1C[NH2+]Cc1c(F)c(F)cc(F)c1F ZINC001200932983 1037469001 /nfs/dbraw/zinc/46/90/01/1037469001.db2.gz SKGOLDQVDSFYHM-UHFFFAOYSA-N -1 2 321.220 3.517 20 10 DHCDLM Oc1c(F)cc(Cl)cc1C[N@@H+]1CC[C@H](CC(F)(F)F)C1 ZINC000775137805 1037692622 /nfs/dbraw/zinc/69/26/22/1037692622.db2.gz QJKUZVRGZYIFNM-MRVPVSSYSA-N -1 2 311.706 3.959 20 10 DHCDLM Oc1c(F)cc(Cl)cc1C[N@@H+]1CC[C@@H](CC(F)(F)F)C1 ZINC000775137810 1037691057 /nfs/dbraw/zinc/69/10/57/1037691057.db2.gz QJKUZVRGZYIFNM-QMMMGPOBSA-N -1 2 311.706 3.959 20 10 DHCDLM C[C@@H]([NH2+]Cc1ncc(Cl)s1)c1cc(F)cc(F)c1O ZINC000872117032 1031510799 /nfs/dbraw/zinc/51/07/99/1031510799.db2.gz XFCFPVZDJIWVBQ-ZCFIWIBFSA-N -1 2 304.749 3.631 20 10 DHCDLM Oc1ccc(F)cc1C[NH+](Cc1ccco1)Cc1ccco1 ZINC000179886719 1022573015 /nfs/dbraw/zinc/57/30/15/1022573015.db2.gz OASNAWUCNUWRDR-UHFFFAOYSA-N -1 2 301.317 3.920 20 10 DHCDLM Cc1cc(Cl)cc(C[N@H+]2CCCC[C@@H]2c2ncc[nH]2)c1O ZINC000179938102 337172725 /nfs/dbraw/zinc/17/27/25/337172725.db2.gz FSQOPVMUSGYYTF-CQSZACIVSA-N -1 2 305.809 3.804 20 10 DHCDLM Oc1cccc(Cl)c1C[N@@H+]1CCOC[C@H]1c1ccccc1 ZINC000769504329 1023169101 /nfs/dbraw/zinc/16/91/01/1023169101.db2.gz UHUHTUMGZMQBFK-INIZCTEOSA-N -1 2 303.789 3.619 20 10 DHCDLM Oc1cc(F)c(Cl)cc1C[N@@H+]1CCC[C@H]1c1ccncc1 ZINC000293912891 1031693886 /nfs/dbraw/zinc/69/38/86/1031693886.db2.gz LWPGCYLVHZNYOV-HNNXBMFYSA-N -1 2 306.768 3.917 20 10 DHCDLM COc1cc2c(cc1F)C[N@H+](Cc1c(O)cccc1Cl)CC2 ZINC000777440006 1034739703 /nfs/dbraw/zinc/73/97/03/1034739703.db2.gz CETKNYQGIBWUAK-UHFFFAOYSA-N -1 2 321.779 3.752 20 10 DHCDLM CC(=O)c1cc(F)cc(C[N@@H+]2CCc3sccc3[C@H]2C)c1O ZINC000314965562 1024418613 /nfs/dbraw/zinc/41/86/13/1024418613.db2.gz AIFOYVLLEHNDHH-SNVBAGLBSA-N -1 2 319.401 3.915 20 10 DHCDLM Cc1cc(O)c(C[N@H+](C)Cc2nccn2C(F)F)cc1Cl ZINC000824567454 1030582955 /nfs/dbraw/zinc/58/29/55/1030582955.db2.gz TXXZSTFXSYNDBH-UHFFFAOYSA-N -1 2 315.751 3.578 20 10 DHCDLM Oc1c(Cl)cccc1C[N@@H+]1CCOC2(C1)CCCCCC2 ZINC000775725127 1036566018 /nfs/dbraw/zinc/56/60/18/1036566018.db2.gz IWDIFQJGYQEOQL-UHFFFAOYSA-N -1 2 309.837 3.971 20 10 DHCDLM CC(C)(C)c1csc(C[NH2+]Cc2cc(F)cc(F)c2O)n1 ZINC000882986802 1024195039 /nfs/dbraw/zinc/19/50/39/1024195039.db2.gz JXDNEKXIICPWIL-UHFFFAOYSA-N -1 2 312.385 3.714 20 10 DHCDLM Cc1ncsc1C[N@H+](C)Cc1cc(Cl)c(F)cc1O ZINC000295388726 1027248152 /nfs/dbraw/zinc/24/81/52/1027248152.db2.gz PRGNSGZTQQOHQX-UHFFFAOYSA-N -1 2 300.786 3.582 20 10 DHCDLM COc1cc(Cl)cc(CN2CCCC[C@@H]2c2[nH]cc[nH+]2)c1O ZINC000184685558 337199857 /nfs/dbraw/zinc/19/98/57/337199857.db2.gz AJGVPADTXXYBRB-CYBMUJFWSA-N -1 2 321.808 3.505 20 10 DHCDLM Cc1nc(C2([NH2+]Cc3cc(Cl)c(C)cc3O)CCCC2)no1 ZINC000825196928 1030754098 /nfs/dbraw/zinc/75/40/98/1030754098.db2.gz CUCKWFBFORLPCK-UHFFFAOYSA-N -1 2 321.808 3.605 20 10 DHCDLM Oc1cc(F)c(Cl)cc1C[N@@H+](Cc1ccccn1)C1CC1 ZINC000293810613 1031635097 /nfs/dbraw/zinc/63/50/97/1031635097.db2.gz FDDVPCMAUCIFLS-UHFFFAOYSA-N -1 2 306.768 3.744 20 10 DHCDLM CC(C)c1ncc2c(n1)CC[N@H+](Cc1c(O)cccc1Cl)C2 ZINC000527617664 1031774590 /nfs/dbraw/zinc/77/45/90/1031774590.db2.gz CRVBKWGNROVORX-UHFFFAOYSA-N -1 2 317.820 3.517 20 10 DHCDLM CC(C)[N@@H+](CC(=O)c1ccccc1)Cc1cc(F)c(F)cc1O ZINC001142527113 1031906811 /nfs/dbraw/zinc/90/68/11/1031906811.db2.gz KZBFNOYGERIBFN-UHFFFAOYSA-N -1 2 319.351 3.764 20 10 DHCDLM Oc1ccc(Cl)cc1C[NH2+][C@H]1c2ccccc2OC[C@@H]1F ZINC000922525272 1020113881 /nfs/dbraw/zinc/11/38/81/1020113881.db2.gz KWNNJLLNSDVEDS-BBRMVZONSA-N -1 2 307.752 3.607 20 10 DHCDLM Oc1ccc(Cl)cc1C[NH2+][C@H]1c2ccccc2OC[C@H]1F ZINC000922525273 1020114427 /nfs/dbraw/zinc/11/44/27/1020114427.db2.gz KWNNJLLNSDVEDS-CJNGLKHVSA-N -1 2 307.752 3.607 20 10 DHCDLM Oc1ccc(Cl)cc1C[N@@H+]1CCOC[C@H]1c1ccccc1 ZINC000769502835 1023168163 /nfs/dbraw/zinc/16/81/63/1023168163.db2.gz AUFCURFBCKFBMT-INIZCTEOSA-N -1 2 303.789 3.619 20 10 DHCDLM COc1cc(Cl)cc(C[N@@H+]2CCCC[C@@H]2c2cc[nH]n2)c1O ZINC000289331202 131375378 /nfs/dbraw/zinc/37/53/78/131375378.db2.gz GVSCGIWYUPWFQR-CQSZACIVSA-N -1 2 321.808 3.505 20 10 DHCDLM Oc1cc(F)c(Cl)cc1C[N@H+]1CCC[C@@H]1c1ccncc1 ZINC000293912893 1013115709 /nfs/dbraw/zinc/11/57/09/1013115709.db2.gz LWPGCYLVHZNYOV-OAHLLOKOSA-N -1 2 306.768 3.917 20 10 DHCDLM Cc1cc(Br)c(O)c(C[N@@H+]2CCCC[C@H](F)C2)c1 ZINC001236664106 1023033672 /nfs/dbraw/zinc/03/36/72/1023033672.db2.gz SILYQMJQFBRSAY-LBPRGKRZSA-N -1 2 316.214 3.787 20 10 DHCDLM Cc1nnc(C[NH2+][C@@H](C)c2cc(Cl)c(Cl)cc2[O-])s1 ZINC000774357130 1036314439 /nfs/dbraw/zinc/31/44/39/1036314439.db2.gz YZOOLCCHOQMCQR-LURJTMIESA-N -1 2 318.229 3.710 20 10 DHCDLM COc1ccc(F)cc1C[NH2+]Cc1c(O)ccc(Cl)c1F ZINC000790987974 1024411132 /nfs/dbraw/zinc/41/11/32/1024411132.db2.gz KABQBVTWORYYTL-UHFFFAOYSA-N -1 2 313.731 3.622 20 10 DHCDLM COCC[C@@H]([NH2+]Cc1c(O)ccc(Cl)c1F)c1ccco1 ZINC000790989212 1024411307 /nfs/dbraw/zinc/41/13/07/1024411307.db2.gz HPEZFOXBDZPPNV-GFCCVEGCSA-N -1 2 313.756 3.645 20 10 DHCDLM Oc1ccc(Cl)cc1C[NH2+][C@@H]1c2ccccc2OC[C@@H]1F ZINC000922525275 1020113534 /nfs/dbraw/zinc/11/35/34/1020113534.db2.gz KWNNJLLNSDVEDS-XJKSGUPXSA-N -1 2 307.752 3.607 20 10 DHCDLM COc1cc(Cl)cc(CN2CCCC[C@H]2c2[nH]cc[nH+]2)c1O ZINC000184685577 337199847 /nfs/dbraw/zinc/19/98/47/337199847.db2.gz AJGVPADTXXYBRB-ZDUSSCGKSA-N -1 2 321.808 3.505 20 10 DHCDLM COCc1ccc([C@H]2CCC[N@@H+]2Cc2cc(F)cc(F)c2O)o1 ZINC000894474725 1013383383 /nfs/dbraw/zinc/38/33/83/1013383383.db2.gz DZZCZIVRVZJTNF-OAHLLOKOSA-N -1 2 323.339 3.747 20 10 DHCDLM Oc1cccc(Cl)c1C[N@@H+]1CCOC[C@@H]1c1ccccc1 ZINC000769504331 1023168420 /nfs/dbraw/zinc/16/84/20/1023168420.db2.gz UHUHTUMGZMQBFK-MRXNPFEDSA-N -1 2 303.789 3.619 20 10 DHCDLM COCC[C@H]([NH2+]Cc1c(O)ccc(Cl)c1F)c1ccco1 ZINC000790989213 1024412247 /nfs/dbraw/zinc/41/22/47/1024412247.db2.gz HPEZFOXBDZPPNV-LBPRGKRZSA-N -1 2 313.756 3.645 20 10 DHCDLM C[C@@H]([NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1O ZINC000296250876 335142467 /nfs/dbraw/zinc/14/24/67/335142467.db2.gz BHHJEHPNXOKPED-VHSXEESVSA-N -1 2 322.311 3.990 20 10 DHCDLM Cc1nnc(C[NH2+][C@H](C)c2cc(Cl)c(Cl)cc2[O-])s1 ZINC000774357131 1036313048 /nfs/dbraw/zinc/31/30/48/1036313048.db2.gz YZOOLCCHOQMCQR-ZCFIWIBFSA-N -1 2 318.229 3.710 20 10 DHCDLM CC(C)[N@H+](CC(=O)OC(C)(C)C)Cc1cc(Cl)ccc1O ZINC000769504224 1023169119 /nfs/dbraw/zinc/16/91/19/1023169119.db2.gz QVBTTXYIRJNGMP-UHFFFAOYSA-N -1 2 313.825 3.598 20 10 DHCDLM COc1cc(Cl)cc(C[N@@H+]2CCCC[C@H]2c2cc[nH]n2)c1O ZINC000289331198 131375242 /nfs/dbraw/zinc/37/52/42/131375242.db2.gz GVSCGIWYUPWFQR-AWEZNQCLSA-N -1 2 321.808 3.505 20 10 DHCDLM COCc1ccc([C@@H]2CCC[N@@H+]2Cc2cc(F)cc(F)c2O)o1 ZINC000894474724 1013382300 /nfs/dbraw/zinc/38/23/00/1013382300.db2.gz DZZCZIVRVZJTNF-HNNXBMFYSA-N -1 2 323.339 3.747 20 10 DHCDLM Cc1cc(Br)c(O)c(C[N@@H+]2CCCC[C@@H](F)C2)c1 ZINC001236664100 1023034445 /nfs/dbraw/zinc/03/44/45/1023034445.db2.gz SILYQMJQFBRSAY-GFCCVEGCSA-N -1 2 316.214 3.787 20 10 DHCDLM C[C@H]([NH2+]Cc1ncc(Cl)s1)c1cc(F)cc(F)c1O ZINC000872117031 1031511089 /nfs/dbraw/zinc/51/10/89/1031511089.db2.gz XFCFPVZDJIWVBQ-LURJTMIESA-N -1 2 304.749 3.631 20 10 DHCDLM