smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccccc3OCC)C2)c1=O ZINC000101764811 560801049 /nfs/dbraw/zinc/80/10/49/560801049.db2.gz FAMURWCYSHGVFF-OAHLLOKOSA-N 0 2 412.446 1.915 50 30 HDEALN C=CCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccccc3OCC)C2)c(=O)[nH]c1=O ZINC000101764811 560801050 /nfs/dbraw/zinc/80/10/50/560801050.db2.gz FAMURWCYSHGVFF-OAHLLOKOSA-N 0 2 412.446 1.915 50 30 HDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc([N+](=O)[O-])cc3)C2)c1=O ZINC000101764814 560801268 /nfs/dbraw/zinc/80/12/68/560801268.db2.gz ILWDCZCNUZXJGC-AWEZNQCLSA-N 0 2 413.390 1.424 50 30 HDEALN C=CCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=O ZINC000101764814 560801269 /nfs/dbraw/zinc/80/12/69/560801269.db2.gz ILWDCZCNUZXJGC-AWEZNQCLSA-N 0 2 413.390 1.424 50 30 HDEALN Cc1c(C#N)c(=O)[nH]c(=O)n1CC(=O)NCc1ncc(C(F)(F)F)cc1Cl ZINC000263640091 568824276 /nfs/dbraw/zinc/82/42/76/568824276.db2.gz XHTCRPYTLOHPRG-UHFFFAOYSA-N 0 2 401.732 1.513 50 30 HDEALN CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008667112 571100051 /nfs/dbraw/zinc/10/00/51/571100051.db2.gz GHVZYTMGMOTXHE-INIZCTEOSA-N 0 2 417.399 1.731 50 30 HDEALN CCc1nnc(N=NCc2cc(Br)c(O)c(Br)c2O)n1N ZINC000016162585 558774954 /nfs/dbraw/zinc/77/49/54/558774954.db2.gz YCAIQAWGQPHNLS-SYZQJQIISA-N 0 2 420.065 1.937 50 30 HDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(OCC)cc3)C2)c1=O ZINC000101764720 560801085 /nfs/dbraw/zinc/80/10/85/560801085.db2.gz KXGSCTDZLZKKBU-INIZCTEOSA-N 0 2 412.446 1.915 50 30 HDEALN C=CCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=O ZINC000101764720 560801087 /nfs/dbraw/zinc/80/10/87/560801087.db2.gz KXGSCTDZLZKKBU-INIZCTEOSA-N 0 2 412.446 1.915 50 30 HDEALN C=CCn1c([O-])c([C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c(=O)[nH]c1=S ZINC000001321413 568914575 /nfs/dbraw/zinc/91/45/75/568914575.db2.gz GAIAWCIKELXUFQ-CQSZACIVSA-N 0 2 403.460 1.738 50 30 biogenic HDEALN C=CCn1c(=O)c([C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c([O-])[nH]c1=S ZINC000001321413 568914580 /nfs/dbraw/zinc/91/45/80/568914580.db2.gz GAIAWCIKELXUFQ-CQSZACIVSA-N 0 2 403.460 1.738 50 30 biogenic HDEALN C=CCn1c(=O)c([C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c([O-])[nH]c1=S ZINC000001321413 568914582 /nfs/dbraw/zinc/91/45/82/568914582.db2.gz GAIAWCIKELXUFQ-CQSZACIVSA-N 0 2 403.460 1.738 50 30 biogenic HDEALN CN(C)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(C)C)ccc1-2 ZINC000001471039 557269539 /nfs/dbraw/zinc/26/95/39/557269539.db2.gz KXFPQESSLFZRDL-UHFFFAOYSA-N 0 2 409.489 1.394 50 30 HDEALN COc1ccc(NC(=O)CC2S/C(=N/N=C3\C(=O)Nc4ccccc43)NC2=O)cc1 ZINC000008741881 557803853 /nfs/dbraw/zinc/80/38/53/557803853.db2.gz SGRCJBYYKKNWPS-OAHLLOKOSA-N 0 2 423.454 1.968 50 30 HDEALN COc1ccc(NC(=O)C[C@H]2S/C(=N/N=C3\C(=O)Nc4ccccc43)NC2=O)cc1 ZINC000008741881 557803856 /nfs/dbraw/zinc/80/38/56/557803856.db2.gz SGRCJBYYKKNWPS-OAHLLOKOSA-N 0 2 423.454 1.968 50 30 HDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101767413 560799885 /nfs/dbraw/zinc/79/98/85/560799885.db2.gz CAQUNYJYSMLJTO-ZDUSSCGKSA-N 0 2 416.434 1.235 50 30 HDEALN C=CCn1c(O)c(C2=NN(C)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101767413 560799886 /nfs/dbraw/zinc/79/98/86/560799886.db2.gz CAQUNYJYSMLJTO-ZDUSSCGKSA-N 0 2 416.434 1.235 50 30 HDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)cc3OC)C2)c1=O ZINC000101456421 560795535 /nfs/dbraw/zinc/79/55/35/560795535.db2.gz UDTLMTZPRGAFGK-OAHLLOKOSA-N 0 2 414.418 1.143 50 30 HDEALN C=CCn1c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O ZINC000101456421 560795536 /nfs/dbraw/zinc/79/55/36/560795536.db2.gz UDTLMTZPRGAFGK-OAHLLOKOSA-N 0 2 414.418 1.143 50 30 HDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(OCC)cc3)C2)c1=O ZINC000101764723 560801073 /nfs/dbraw/zinc/80/10/73/560801073.db2.gz KXGSCTDZLZKKBU-MRXNPFEDSA-N 0 2 412.446 1.915 50 30 HDEALN C=CCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=O ZINC000101764723 560801075 /nfs/dbraw/zinc/80/10/75/560801075.db2.gz KXGSCTDZLZKKBU-MRXNPFEDSA-N 0 2 412.446 1.915 50 30 HDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(N(C)C)cc3)C2)c1=O ZINC000101764773 560801097 /nfs/dbraw/zinc/80/10/97/560801097.db2.gz KOIBPJDUHZLQJS-MRXNPFEDSA-N 0 2 411.462 1.582 50 30 HDEALN C=CCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(N(C)C)cc3)C2)c(=O)[nH]c1=O ZINC000101764773 560801099 /nfs/dbraw/zinc/80/10/99/560801099.db2.gz KOIBPJDUHZLQJS-MRXNPFEDSA-N 0 2 411.462 1.582 50 30 HDEALN CCCCNC(O)=NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000040116150 520554881 /nfs/dbraw/zinc/55/48/81/520554881.db2.gz FPJDWMNKDPQLKC-UHFFFAOYSA-N 0 2 403.526 1.854 50 30 HDEALN CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009015282 571211392 /nfs/dbraw/zinc/21/13/92/571211392.db2.gz LJYAXIZTLILOLM-MRXNPFEDSA-N 0 2 417.399 1.731 50 30 HDEALN Nc1nnnn1/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)o1 ZINC000009763718 571284775 /nfs/dbraw/zinc/28/47/75/571284775.db2.gz XWIFPPWHXULQSR-GIJQJNRQSA-N 0 2 416.448 1.655 50 30 HDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101767416 560799899 /nfs/dbraw/zinc/79/98/99/560799899.db2.gz CAQUNYJYSMLJTO-CYBMUJFWSA-N 0 2 416.434 1.235 50 30 HDEALN C=CCn1c(O)c(C2=NN(C)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101767416 560799901 /nfs/dbraw/zinc/79/99/01/560799901.db2.gz CAQUNYJYSMLJTO-CYBMUJFWSA-N 0 2 416.434 1.235 50 30 HDEALN C=CCn1c([O-])c([C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c(=O)[nH]c1=S ZINC000001321411 568914482 /nfs/dbraw/zinc/91/44/82/568914482.db2.gz GAIAWCIKELXUFQ-AWEZNQCLSA-N 0 2 403.460 1.738 50 30 biogenic HDEALN C=CCn1c(=O)c([C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c([O-])[nH]c1=S ZINC000001321411 568914487 /nfs/dbraw/zinc/91/44/87/568914487.db2.gz GAIAWCIKELXUFQ-AWEZNQCLSA-N 0 2 403.460 1.738 50 30 biogenic HDEALN C=CCn1c(=O)c([C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c([O-])[nH]c1=S ZINC000001321411 568914490 /nfs/dbraw/zinc/91/44/90/568914490.db2.gz GAIAWCIKELXUFQ-AWEZNQCLSA-N 0 2 403.460 1.738 50 30 biogenic HDEALN COc1ccc(NC(=O)CC2S/C(=N/C[C@@H]3CCCO3)NC2=O)c([N+](=O)[O-])c1 ZINC000013140145 569409841 /nfs/dbraw/zinc/40/98/41/569409841.db2.gz SRHJFGSMJYYTLA-FZMZJTMJSA-N 0 2 408.436 1.699 50 30 HDEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N/C[C@@H]3CCCO3)NC2=O)c([N+](=O)[O-])c1 ZINC000013140145 569409842 /nfs/dbraw/zinc/40/98/42/569409842.db2.gz SRHJFGSMJYYTLA-FZMZJTMJSA-N 0 2 408.436 1.699 50 30 HDEALN O=C1NC(=O)C(=NNc2c(Br)cc(Cl)cc2Br)C(=O)N1 ZINC000001094076 527048985 /nfs/dbraw/zinc/04/89/85/527048985.db2.gz BEIHXLQUOSAGKX-UHFFFAOYSA-N 0 2 424.436 1.999 50 30 HDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@H](c3ccccc3OCC)C2)c1=O ZINC000101764806 560801080 /nfs/dbraw/zinc/80/10/80/560801080.db2.gz FAMURWCYSHGVFF-HNNXBMFYSA-N 0 2 412.446 1.915 50 30 HDEALN C=CCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3ccccc3OCC)C2)c(=O)[nH]c1=O ZINC000101764806 560801081 /nfs/dbraw/zinc/80/10/81/560801081.db2.gz FAMURWCYSHGVFF-HNNXBMFYSA-N 0 2 412.446 1.915 50 30 HDEALN C=CCn1c(=O)[nH]c(O)c([C@@H]2c3ccccc3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c1=O ZINC000009356207 571251092 /nfs/dbraw/zinc/25/10/92/571251092.db2.gz MKXDXZABKLPPMM-ZDUSSCGKSA-N 0 2 422.397 1.162 50 30 HDEALN C=CCn1c(O)c([C@@H]2c3ccccc3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O ZINC000009356207 571251093 /nfs/dbraw/zinc/25/10/93/571251093.db2.gz MKXDXZABKLPPMM-ZDUSSCGKSA-N 0 2 422.397 1.162 50 30 HDEALN C=C(C)C[NH+]1CCN(C[C@@H](CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)[O-])CC1 ZINC000071280103 571290525 /nfs/dbraw/zinc/29/05/25/571290525.db2.gz YRVJCRWZQCCHBO-MRXNPFEDSA-N 0 2 403.479 1.681 50 30 HDEALN C=C(C)C[NH+]1CCN(C[C@H](CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)[O-])CC1 ZINC000071280104 571290532 /nfs/dbraw/zinc/29/05/32/571290532.db2.gz YRVJCRWZQCCHBO-INIZCTEOSA-N 0 2 403.479 1.681 50 30 HDEALN O=[N+]([O-])c1cccc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c1O ZINC000014920265 527384531 /nfs/dbraw/zinc/38/45/31/527384531.db2.gz TUXQJCBHQRLPGA-XDHOZWIPSA-N 0 2 414.426 1.368 50 30 HDEALN Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1C#N ZINC000011906422 559266750 /nfs/dbraw/zinc/26/67/50/559266750.db2.gz LGCJMQUCCNKWNT-UHFFFAOYSA-N 0 2 405.457 1.734 50 30 HDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(OC)cc3OC)C2)c1=O ZINC000101456419 560795457 /nfs/dbraw/zinc/79/54/57/560795457.db2.gz UDTLMTZPRGAFGK-HNNXBMFYSA-N 0 2 414.418 1.143 50 30 HDEALN C=CCn1c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O ZINC000101456419 560795459 /nfs/dbraw/zinc/79/54/59/560795459.db2.gz UDTLMTZPRGAFGK-HNNXBMFYSA-N 0 2 414.418 1.143 50 30 HDEALN Cc1c(NN=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100672701 559252648 /nfs/dbraw/zinc/25/26/48/559252648.db2.gz CWCKGKCVPOGAFR-ULJHMMPZSA-N 0 2 418.413 1.535 50 30 HDEALN COc1ccc(C=NN=C2NC(=O)C(CC(=O)NC[C@@H]3CCCO3)S2)cc1OC ZINC000606348095 1075981581 /nfs/dbraw/zinc/98/15/81/1075981581.db2.gz KWOVBEPHQZEPFK-XJKSGUPXSA-N 0 2 420.491 1.311 50 30 HDEALN COc1ccc(C=NN=C2NC(=O)[C@@H](CC(=O)NC[C@@H]3CCCO3)S2)cc1OC ZINC000606348095 1075981585 /nfs/dbraw/zinc/98/15/85/1075981585.db2.gz KWOVBEPHQZEPFK-XJKSGUPXSA-N 0 2 420.491 1.311 50 30 HDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(OC)c(OC)c3)C2)c1=O ZINC000101455762 560795206 /nfs/dbraw/zinc/79/52/06/560795206.db2.gz ONLZAZSGSWGCJX-AWEZNQCLSA-N 0 2 414.418 1.143 50 30 HDEALN C=CCn1c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101455762 560795207 /nfs/dbraw/zinc/79/52/07/560795207.db2.gz ONLZAZSGSWGCJX-AWEZNQCLSA-N 0 2 414.418 1.143 50 30 HDEALN CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009015283 571211409 /nfs/dbraw/zinc/21/14/09/571211409.db2.gz LJYAXIZTLILOLM-INIZCTEOSA-N 0 2 417.399 1.731 50 30 HDEALN Nc1nonc1C(=NO)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000252636123 569317247 /nfs/dbraw/zinc/31/72/47/569317247.db2.gz XERGBXJUBPXJCD-UHFFFAOYSA-N 0 2 401.305 1.537 50 30 HDEALN COc1ccc(C=NN=C2NC(=O)C(CC(=O)NC[C@H]3CCCO3)S2)cc1OC ZINC000606348094 1075981510 /nfs/dbraw/zinc/98/15/10/1075981510.db2.gz KWOVBEPHQZEPFK-CZUORRHYSA-N 0 2 420.491 1.311 50 30 HDEALN COc1ccc(C=NN=C2NC(=O)[C@@H](CC(=O)NC[C@H]3CCCO3)S2)cc1OC ZINC000606348094 1075981515 /nfs/dbraw/zinc/98/15/15/1075981515.db2.gz KWOVBEPHQZEPFK-CZUORRHYSA-N 0 2 420.491 1.311 50 30 HDEALN CC1=NN(C(N)=S)C(=O)C1=NNc1ccc(I)cc1C ZINC000005442459 560587767 /nfs/dbraw/zinc/58/77/67/560587767.db2.gz ORSCTFRUJZPQPU-YBEGLDIGSA-N 0 2 401.233 1.829 50 30 HDEALN COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(S(=O)(=O)CC#N)cc1 ZINC000225606541 568656355 /nfs/dbraw/zinc/65/63/55/568656355.db2.gz DDFNNLWSOODFTE-UHFFFAOYSA-N 0 2 411.417 1.701 50 30 HDEALN CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008667111 571099981 /nfs/dbraw/zinc/09/99/81/571099981.db2.gz GHVZYTMGMOTXHE-MRXNPFEDSA-N 0 2 417.399 1.731 50 30 HDEALN Nc1nonc1/C(=N\O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000013940800 558604431 /nfs/dbraw/zinc/60/44/31/558604431.db2.gz XERGBXJUBPXJCD-CPNJWEJPSA-N 0 2 401.305 1.537 50 30 HDEALN C=CCCOc1ccc(-c2nnc(CCC(=O)NCCOC)c(=O)[nH]2)cc1OC ZINC000034767455 518709209 /nfs/dbraw/zinc/70/92/09/518709209.db2.gz UNYHDACPBGATBA-UHFFFAOYSA-N 0 2 402.451 1.903 50 30 HDEALN C=CCOc1ccc(-c2nnc(CCC(=O)NCCCOC)c(=O)[nH]2)cc1OC ZINC000034766214 519008606 /nfs/dbraw/zinc/00/86/06/519008606.db2.gz TVEITJLSEVEUGG-UHFFFAOYSA-N 0 2 402.451 1.903 50 30 HDEALN O=[N+]([O-])c1ccc(O)c(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c1 ZINC000027472521 527369684 /nfs/dbraw/zinc/36/96/84/527369684.db2.gz AFQPESFQGCMCJN-XDHOZWIPSA-N 0 2 414.426 1.368 50 30 HDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3cc(OC)ccc3OC)C2)c1=O ZINC000101455851 560795323 /nfs/dbraw/zinc/79/53/23/560795323.db2.gz PDKRKDJPRCTBRJ-HNNXBMFYSA-N 0 2 414.418 1.143 50 30 HDEALN C=CCn1c(O)c(C2=NN(C(C)=O)[C@H](c3cc(OC)ccc3OC)C2)c(=O)[nH]c1=O ZINC000101455851 560795325 /nfs/dbraw/zinc/79/53/25/560795325.db2.gz PDKRKDJPRCTBRJ-HNNXBMFYSA-N 0 2 414.418 1.143 50 30 HDEALN O=c1cn[nH]c(=S)n1N=Cc1cc(Br)c(O)c(Br)c1O ZINC000334159324 571050390 /nfs/dbraw/zinc/05/03/90/571050390.db2.gz VYXNJRLHUCAYRH-UHFFFAOYSA-N 0 2 422.058 1.745 50 30 HDEALN COc1ccc(NC(=O)CC2S/C(=N/C[C@H]3CCCO3)NC2=O)c([N+](=O)[O-])c1 ZINC000013140147 569409832 /nfs/dbraw/zinc/40/98/32/569409832.db2.gz SRHJFGSMJYYTLA-RISCZKNCSA-N 0 2 408.436 1.699 50 30 HDEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N/C[C@H]3CCCO3)NC2=O)c([N+](=O)[O-])c1 ZINC000013140147 569409833 /nfs/dbraw/zinc/40/98/33/569409833.db2.gz SRHJFGSMJYYTLA-RISCZKNCSA-N 0 2 408.436 1.699 50 30 HDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@@H](c3cc(OC)ccc3OC)C2)c1=O ZINC000101455853 560795379 /nfs/dbraw/zinc/79/53/79/560795379.db2.gz PDKRKDJPRCTBRJ-OAHLLOKOSA-N 0 2 414.418 1.143 50 30 HDEALN C=CCn1c(O)c(C2=NN(C(C)=O)[C@@H](c3cc(OC)ccc3OC)C2)c(=O)[nH]c1=O ZINC000101455853 560795380 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