smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccoc1CN1CCCC[C@H]1CCNS(C)(=O)=O ZINC000159442497 197353865 /nfs/dbraw/zinc/35/38/65/197353865.db2.gz WCQWSHIBRYHNTC-ZDUSSCGKSA-N 0 1 300.424 1.882 20 70 DDIDMN COc1cc(OC)c(CNC[C@@](C)(O)CSC)c(OC)c1 ZINC000217853607 407510042 /nfs/dbraw/zinc/51/00/42/407510042.db2.gz BWFFUSCDURZDLN-OAHLLOKOSA-N 0 1 315.435 1.916 20 70 DDIDMN C[C@@H](NC(=O)c1ccccc1)C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160109606 408457489 /nfs/dbraw/zinc/45/74/89/408457489.db2.gz DRZBPJHRTVKAJW-YUELXQCFSA-N 0 1 301.390 1.158 20 70 DDIDMN CC[C@H](C)N(C)CCNC(=O)c1csc(S(C)(=O)=O)c1 ZINC000160500380 408487943 /nfs/dbraw/zinc/48/79/43/408487943.db2.gz YPUIUIZWAOUFPQ-JTQLQIEISA-N 0 1 318.464 1.612 20 70 DDIDMN CC(C)CN1CCN(C(=O)N[C@H]2CCO[C@H](C3CC3)C2)CC1 ZINC000160257611 408467865 /nfs/dbraw/zinc/46/78/65/408467865.db2.gz BINMLCGVEOSSAI-HOTGVXAUSA-N 0 1 309.454 1.927 20 70 DDIDMN CN1CCN(Cc2cccc(C(=O)N[C@@H]3CCC[C@H]3O)c2)CC1 ZINC000161110730 408561607 /nfs/dbraw/zinc/56/16/07/408561607.db2.gz UQLLASUUOZCUOX-IAGOWNOFSA-N 0 1 317.433 1.077 20 70 DDIDMN C[C@H](c1ccncc1)N1CCC(NC(=O)NCCCO)CC1 ZINC000161360590 408594354 /nfs/dbraw/zinc/59/43/54/408594354.db2.gz UYHQKJFNVDQWAY-CYBMUJFWSA-N 0 1 306.410 1.289 20 70 DDIDMN CCc1noc(C)c1NC(=O)C(=O)N[C@@H]1CCCN(CC)C1 ZINC000160256013 197396048 /nfs/dbraw/zinc/39/60/48/197396048.db2.gz DWIDEZUJHFMSKG-LLVKDONJSA-N 0 1 308.382 1.084 20 70 DDIDMN CN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C[C@H]1CCC[C@@H]1O ZINC000159544145 408417370 /nfs/dbraw/zinc/41/73/70/408417370.db2.gz YYGDPMMWIFYVGG-OLZOCXBDSA-N 0 1 322.453 1.749 20 70 DDIDMN Cc1cc(N2CCN(CCn3ccnc3)CC2)nc(C(C)C)n1 ZINC000159735268 408429234 /nfs/dbraw/zinc/42/92/34/408429234.db2.gz MCYUYSHUDYSZIJ-UHFFFAOYSA-N 0 1 314.437 1.927 20 70 DDIDMN CC(C)N(CCc1nccs1)CC(=O)NC[C@@H]1CCCO1 ZINC000159840063 408437846 /nfs/dbraw/zinc/43/78/46/408437846.db2.gz RHGNRCSXVPUDGV-ZDUSSCGKSA-N 0 1 311.451 1.691 20 70 DDIDMN CCC(CC)(CNC(=O)N[C@@H](C)Cc1cc(C)[nH]n1)C(=O)OC ZINC000160755612 408520244 /nfs/dbraw/zinc/52/02/44/408520244.db2.gz BCAMMQXGNSZPOZ-NSHDSACASA-N 0 1 324.425 1.928 20 70 DDIDMN C[C@]1(CNC(=O)NCCCCN2CCOCC2)CCCS1 ZINC000160390644 408478141 /nfs/dbraw/zinc/47/81/41/408478141.db2.gz WDLJAXFPIAUTQJ-OAHLLOKOSA-N 0 1 315.483 1.684 20 70 DDIDMN COc1ccc(-c2n[nH]c(SCc3nncn3C)n2)cc1 ZINC000160987450 408548126 /nfs/dbraw/zinc/54/81/26/408548126.db2.gz SYIDXKLOSHWXBC-UHFFFAOYSA-N 0 1 302.363 1.901 20 70 DDIDMN Cc1cc(C[C@@H](C)NC(=O)CCNC(=O)C2CCCCC2)n[nH]1 ZINC000161282240 408582465 /nfs/dbraw/zinc/58/24/65/408582465.db2.gz MNSZEJUKQGGLQQ-GFCCVEGCSA-N 0 1 320.437 1.852 20 70 DDIDMN CN(C)c1ncccc1CNC(=O)c1cccc(-c2nnc[nH]2)c1 ZINC000160411416 522372464 /nfs/dbraw/zinc/37/24/64/522372464.db2.gz ZDZKYTPXIFSCQF-UHFFFAOYSA-N 0 1 322.372 1.863 20 70 DDIDMN COc1ccc(OCCN(C)CCCCS(C)(=O)=O)cc1 ZINC000161226913 539221044 /nfs/dbraw/zinc/22/10/44/539221044.db2.gz IERKDPUVOQYRQD-UHFFFAOYSA-N 0 1 315.435 1.831 20 70 DDIDMN CC(C)C(=O)NCCCN[C@@H](C(=O)NC1CC1)c1ccccc1 ZINC000159997343 354237240 /nfs/dbraw/zinc/23/72/40/354237240.db2.gz BYATVGRYDRPPCP-MRXNPFEDSA-N 0 1 317.433 1.758 20 70 DDIDMN CN(CC1(O)CCCC1)C(=O)c1cccc(-c2nnc[nH]2)c1 ZINC000160102114 197386140 /nfs/dbraw/zinc/38/61/40/197386140.db2.gz DFXDRJUPHSKYDL-UHFFFAOYSA-N 0 1 300.362 1.849 20 70 DDIDMN C[C@H](O)CN(C)[C@@H](C)C(=O)Nc1ccc2c(c1)OC(F)(F)O2 ZINC000159487521 197357843 /nfs/dbraw/zinc/35/78/43/197357843.db2.gz IYQWARDCNUSNRL-IUCAKERBSA-N 0 1 316.304 1.648 20 70 DDIDMN CC(=O)Nc1ccc(F)c(C(=O)N2C[C@H]3CCC[C@@H](C2)N3)c1 ZINC000160009357 408449161 /nfs/dbraw/zinc/44/91/61/408449161.db2.gz IJYIMHQABVDTBE-BETUJISGSA-N 0 1 305.353 1.751 20 70 DDIDMN C[C@H]1CCCC[N@H+]1CCC1CCN(C(=O)c2nc(=O)[nH][n-]2)CC1 ZINC000160152728 408459144 /nfs/dbraw/zinc/45/91/44/408459144.db2.gz VTHNKJUDVKBRMW-LBPRGKRZSA-N 0 1 321.425 1.215 20 70 DDIDMN CCc1nc(CN2CCC([C@H](O)c3nccn3C)CC2)n[nH]1 ZINC000159411953 408404655 /nfs/dbraw/zinc/40/46/55/408404655.db2.gz CDAQVKLRJVDDLG-AWEZNQCLSA-N 0 1 304.398 1.046 20 70 DDIDMN Cc1cccc2nc(CNC(=O)CCCNC(=O)C3CC3)[nH]c21 ZINC000160408940 408480180 /nfs/dbraw/zinc/48/01/80/408480180.db2.gz RSYJXILCCZOPGA-UHFFFAOYSA-N 0 1 314.389 1.794 20 70 DDIDMN CCC[C@H]1CN(C(=O)NCc2ccnn2C)CCN1CCOC ZINC000160429693 408482866 /nfs/dbraw/zinc/48/28/66/408482866.db2.gz CRKDHCSCVZCQNV-HNNXBMFYSA-N 0 1 323.441 1.062 20 70 DDIDMN CCN(CCO)C(=O)NC1CCN([C@@H](C)c2ccncc2)CC1 ZINC000161249284 408578992 /nfs/dbraw/zinc/57/89/92/408578992.db2.gz SWXPBBZWFXTLGS-AWEZNQCLSA-N 0 1 320.437 1.631 20 70 DDIDMN COc1cccc([C@H](CNC(=O)[C@@H]2CCCCO2)N(C)C)c1 ZINC000161394275 408598192 /nfs/dbraw/zinc/59/81/92/408598192.db2.gz GXMRYHRZDRTGPZ-HOTGVXAUSA-N 0 1 306.406 1.983 20 70 DDIDMN Cc1ccc(-c2n[nH]c(NC(=O)CS(=O)(=O)C(C)C)n2)o1 ZINC000160408911 525849785 /nfs/dbraw/zinc/84/97/85/525849785.db2.gz SEQAVJRPOXUKGW-UHFFFAOYSA-N 0 1 312.351 1.135 20 70 DDIDMN CCCn1c(=O)[nH]nc1S(=O)(=O)Cc1csc(C)n1 ZINC000160919188 354241894 /nfs/dbraw/zinc/24/18/94/354241894.db2.gz VSDYOFMNCPQFOE-UHFFFAOYSA-N 0 1 302.381 1.133 20 70 DDIDMN O=C(c1ccc(N2CCCC2)nn1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160407353 197407484 /nfs/dbraw/zinc/40/74/84/197407484.db2.gz DVQMKEPXGCQVIW-BETUJISGSA-N 0 1 301.394 1.043 20 70 DDIDMN Cc1ccsc1[C@H]1C[C@@H]1C(=O)NCCN1CCN(C)CC1 ZINC000160171162 197390933 /nfs/dbraw/zinc/39/09/33/197390933.db2.gz YABHGUDASXGBTK-KBPBESRZSA-N 0 1 307.463 1.524 20 70 DDIDMN CN(CC(=O)N(C)Cc1ccc(F)cc1)C[C@H]1CCC[C@@H]1O ZINC000159486193 197357710 /nfs/dbraw/zinc/35/77/10/197357710.db2.gz PMZQNTUQLLICOK-ZBFHGGJFSA-N 0 1 308.397 1.877 20 70 DDIDMN COC(=O)C1(NC(=O)c2cccc(-c3nnc[nH]3)c2)CCC1 ZINC000159391228 197350957 /nfs/dbraw/zinc/35/09/57/197350957.db2.gz PJEVVNYLRUYTIX-UHFFFAOYSA-N 0 1 300.318 1.297 20 70 DDIDMN CCOCCCN1CCN([C@H](C)C(=O)NC2CCCC2)CC1 ZINC000160579338 286057084 /nfs/dbraw/zinc/05/70/84/286057084.db2.gz XBFMDZLNZIHUGC-OAHLLOKOSA-N 0 1 311.470 1.478 20 70 DDIDMN COC(=O)c1sc(NCCN2CCN(C)CC2)nc1Cl ZINC000217874005 407510271 /nfs/dbraw/zinc/51/02/71/407510271.db2.gz NDTUQPVEEGGGQJ-UHFFFAOYSA-N 0 1 318.830 1.242 20 70 DDIDMN COc1c(C(=O)NCc2nc3cccc(C)c3[nH]2)c(C)nn1C ZINC000160441320 408483696 /nfs/dbraw/zinc/48/36/96/408483696.db2.gz XENZSFMJVGXOMZ-UHFFFAOYSA-N 0 1 313.361 1.852 20 70 DDIDMN Cc1cccc2nc(CNC(=O)c3cn4cccnc4n3)[nH]c21 ZINC000160306321 408467570 /nfs/dbraw/zinc/46/75/70/408467570.db2.gz UAEANRATQMNOAH-UHFFFAOYSA-N 0 1 306.329 1.844 20 70 DDIDMN CCc1nc(CN[C@@H](C)c2cccc(S(=O)(=O)NC)c2)n[nH]1 ZINC000160404822 408478440 /nfs/dbraw/zinc/47/84/40/408478440.db2.gz VRHFPTLCYADQGU-JTQLQIEISA-N 0 1 323.422 1.126 20 70 DDIDMN Cc1cc(C[C@H](C)NC(=O)c2cccc(C(=O)N(C)C)c2)n[nH]1 ZINC000161158616 408566063 /nfs/dbraw/zinc/56/60/63/408566063.db2.gz ZMWYPNRSDGQVTA-NSHDSACASA-N 0 1 314.389 1.781 20 70 DDIDMN Cc1cc(C[C@@H](C)NC(=O)CS(=O)(=O)C2CCCC2)n[nH]1 ZINC000161242107 408576769 /nfs/dbraw/zinc/57/67/69/408576769.db2.gz QMNPVSRAMTXHDQ-SNVBAGLBSA-N 0 1 313.423 1.123 20 70 DDIDMN CCOC(=O)N1CCC[C@@H](C(=O)N[C@H](C)Cc2cc(C)[nH]n2)C1 ZINC000161379042 408596893 /nfs/dbraw/zinc/59/68/93/408596893.db2.gz CRUZQKWNWMNHDG-DGCLKSJQSA-N 0 1 322.409 1.634 20 70 DDIDMN CC(C)C(=O)NCCCNC(=O)c1cccc(-c2nnc[nH]2)c1 ZINC000161452428 408604245 /nfs/dbraw/zinc/60/42/45/408604245.db2.gz FLYQVBSLYUCSBH-UHFFFAOYSA-N 0 1 315.377 1.364 20 70 DDIDMN CC(=O)NCc1ccc(C(=O)N2C[C@H]3CCC[C@@H](C2)N3)cc1 ZINC000160707297 484065870 /nfs/dbraw/zinc/06/58/70/484065870.db2.gz RQSBGZMHOMXQKQ-IYBDPMFKSA-N 0 1 301.390 1.289 20 70 DDIDMN O=S(=O)(N[C@H]1CC[C@@H](CO)CC1)c1c(F)cc(F)cc1F ZINC000161349208 290783904 /nfs/dbraw/zinc/78/39/04/290783904.db2.gz GOCVBKRDTWCBOU-CZMCAQCFSA-N 0 1 323.336 1.933 20 70 DDIDMN NC1(C(=O)N2CCN(Cc3ccc(Cl)cc3)C(=O)C2)CC1 ZINC000159673808 186134892 /nfs/dbraw/zinc/13/48/92/186134892.db2.gz WDDPPYHGSJFNHQ-UHFFFAOYSA-N 0 1 307.781 1.002 20 70 DDIDMN O=C(CCNC(=O)C1CCCCC1)N1CCN(CC2CC2)CC1 ZINC000160637535 354239824 /nfs/dbraw/zinc/23/98/24/354239824.db2.gz HBOCVKVCHKARPW-UHFFFAOYSA-N 0 1 321.465 1.627 20 70 DDIDMN Cc1cc(C[C@@H](C)NC(=O)N2CCC[C@@H]2C(=O)NC2CC2)n[nH]1 ZINC000160066356 197383503 /nfs/dbraw/zinc/38/35/03/197383503.db2.gz PJABCFVCYKPZEB-QMTHXVAHSA-N 0 1 319.409 1.102 20 70 DDIDMN CS[C@@H](C)CC(=O)Nc1ccc(N2CCN(C)CC2)cn1 ZINC000159920419 197374400 /nfs/dbraw/zinc/37/44/00/197374400.db2.gz JCLJIXDVSGYSKN-LBPRGKRZSA-N 0 1 308.451 1.914 20 70 DDIDMN CC(=O)Nc1cccc(NC(=O)CN(C)C[C@@H]2CCC[C@@H]2O)c1 ZINC000159523776 408412495 /nfs/dbraw/zinc/41/24/95/408412495.db2.gz MHOQYNMWJNQSDX-BBRMVZONSA-N 0 1 319.405 1.676 20 70 DDIDMN CC(C)N(CC(F)(F)F)C(=O)CN(C)C[C@H]1CCC[C@@H]1O ZINC000159646531 408421828 /nfs/dbraw/zinc/42/18/28/408421828.db2.gz BUKDUGALUNOBBC-NEPJUHHUSA-N 0 1 310.360 1.879 20 70 DDIDMN CCOCCCN1CCN([C@@H](C)C(=O)NC2CCCC2)CC1 ZINC000160579215 408500681 /nfs/dbraw/zinc/50/06/81/408500681.db2.gz XBFMDZLNZIHUGC-HNNXBMFYSA-N 0 1 311.470 1.478 20 70 DDIDMN COC(=O)COc1c(C)cc(CN2CCC[C@H]2C(N)=O)cc1C ZINC000160373913 408475523 /nfs/dbraw/zinc/47/55/23/408475523.db2.gz CNDYKNACYYKIIC-AWEZNQCLSA-N 0 1 320.389 1.305 20 70 DDIDMN Cc1cc(C[C@@H](C)NC(=O)CSc2nc(C)cc(C)n2)n[nH]1 ZINC000161113993 408562463 /nfs/dbraw/zinc/56/24/63/408562463.db2.gz HNXACJPOJMYWOH-LLVKDONJSA-N 0 1 319.434 1.964 20 70 DDIDMN CNC(=O)CN(C)CCCc1cc(-c2ccc(F)cc2)n[nH]1 ZINC000161387032 408598002 /nfs/dbraw/zinc/59/80/02/408598002.db2.gz QUAMRJKSAMZSJR-UHFFFAOYSA-N 0 1 304.369 1.826 20 70 DDIDMN CCn1cnnc1[C@@H]1CCC[N@H+]([C@@H](C)C(=O)N2CCCCC2)C1 ZINC000161418793 408600436 /nfs/dbraw/zinc/60/04/36/408600436.db2.gz GBZJFUMPYCLVBA-LSDHHAIUSA-N 0 1 319.453 1.878 20 70 DDIDMN CCn1cnnc1[C@@H]1CCCN([C@@H](C)C(=O)N2CCCCC2)C1 ZINC000161418793 408600442 /nfs/dbraw/zinc/60/04/42/408600442.db2.gz GBZJFUMPYCLVBA-LSDHHAIUSA-N 0 1 319.453 1.878 20 70 DDIDMN CC(C)NC(=O)CN[C@@H](C)c1cccc(N2CCOC2=O)c1 ZINC000160907903 408537488 /nfs/dbraw/zinc/53/74/88/408537488.db2.gz XYPWZMJRPRSOOH-LBPRGKRZSA-N 0 1 305.378 1.818 20 70 DDIDMN C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1cccc(-c2nnc[nH]2)c1 ZINC000160911701 408539071 /nfs/dbraw/zinc/53/90/71/408539071.db2.gz WJFBPPPZBWDEPH-GWCFXTLKSA-N 0 1 313.361 1.198 20 70 DDIDMN CC(C)N1CCN(C(=O)CCc2nc(-c3ccoc3)no2)CC1 ZINC000159555799 186126771 /nfs/dbraw/zinc/12/67/71/186126771.db2.gz XIWKEMDOFJPUSX-UHFFFAOYSA-N 0 1 318.377 1.815 20 70 DDIDMN CC(C)N(C)CCNC(=O)c1csc(S(C)(=O)=O)c1 ZINC000160136655 408458110 /nfs/dbraw/zinc/45/81/10/408458110.db2.gz CIUOZSHBKNTNAN-UHFFFAOYSA-N 0 1 304.437 1.222 20 70 DDIDMN CN(C)Cc1ccc(CNC(=O)[C@]2(O)CCSC2)cc1F ZINC000159550124 408416105 /nfs/dbraw/zinc/41/61/05/408416105.db2.gz XWVNUCMGSLTELE-HNNXBMFYSA-N 0 1 312.410 1.372 20 70 DDIDMN CC(C)N(CC(F)(F)F)C(=O)CN(C)C[C@@H]1CCC[C@@H]1O ZINC000159646394 408422888 /nfs/dbraw/zinc/42/28/88/408422888.db2.gz BUKDUGALUNOBBC-RYUDHWBXSA-N 0 1 310.360 1.879 20 70 DDIDMN O=C(COCCOc1ccccc1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160507110 408490170 /nfs/dbraw/zinc/49/01/70/408490170.db2.gz BIGDYWZDYVRWCF-GASCZTMLSA-N 0 1 304.390 1.435 20 70 DDIDMN COc1ccc(O[C@@H](C)C(=O)N2C[C@H]3CCC[C@@H](C2)N3)cc1 ZINC000160298042 408469173 /nfs/dbraw/zinc/46/91/73/408469173.db2.gz KJONMKCKKSAWEN-MELADBBJSA-N 0 1 304.390 1.815 20 70 DDIDMN CCOC(=O)NCCC(=O)NCc1nc2cccc(C)c2[nH]1 ZINC000160332539 408470404 /nfs/dbraw/zinc/47/04/04/408470404.db2.gz UKYPZKXUQQCNSE-UHFFFAOYSA-N 0 1 304.350 1.624 20 70 DDIDMN Cc1ccc([C@@H](C)NCc2ccc(C(=O)NCC(N)=O)cc2)o1 ZINC000161033779 408551840 /nfs/dbraw/zinc/55/18/40/408551840.db2.gz AYECPZXYADDIFP-GFCCVEGCSA-N 0 1 315.373 1.654 20 70 DDIDMN CC(C)OCCOC[C@@H](O)CN(C)Cc1cnc2ccccn12 ZINC000160464607 519768432 /nfs/dbraw/zinc/76/84/32/519768432.db2.gz BKFXIEXXPMOAFV-INIZCTEOSA-N 0 1 321.421 1.569 20 70 DDIDMN C[C@@H](CC(=O)N1CCN(C2CCOCC2)CC1)c1ccncc1 ZINC000161234743 539221017 /nfs/dbraw/zinc/22/10/17/539221017.db2.gz MQPCISOTBIBNMB-HNNXBMFYSA-N 0 1 317.433 1.898 20 70 DDIDMN CN(CCCCS(C)(=O)=O)CCOc1ccccc1F 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