smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccccc1)c1cccc(CN2CC[C@]3(O)CCCC[C@H]3C2)c1 ZINC000247344616 1092632964 /nfs/dbraw/zinc/63/29/64/1092632964.db2.gz XTPJMWNFPGICHD-NZQKXSOJSA-N 0 3 364.489 4.066 10 0 FIAEHN CN(C)C(=O)Sc1cccc(CN2CCC[C@H]2C[C@@H](O)c2ccco2)c1 ZINC000246767099 1099375527 /nfs/dbraw/zinc/37/55/27/1099375527.db2.gz WIEAHZAXSGFDOP-FUHWJXTLSA-N 0 3 374.506 4.141 10 0 FIAEHN Cc1cc([C@@H](C)NCc2cccnc2-n2ccnc2)ccc1Br ZINC000180085957 1101571065 /nfs/dbraw/zinc/57/10/65/1101571065.db2.gz ZOEHANYLIUEDOE-CQSZACIVSA-N 0 3 371.282 4.189 10 0 FIAEHN CC(=O)N1CC[C@@H](N[C@@H]2CCSc3ccccc32)c2ccc(F)cc2C1 ZINC000184512978 1101657228 /nfs/dbraw/zinc/65/72/28/1101657228.db2.gz RPFFURPCFZEAPD-WOJBJXKFSA-N 0 3 370.493 4.446 10 0 FIAEHN CC[C@@H](N[C@@H]1CCN(C(C)=O)Cc2cc(F)ccc21)c1ccccc1OC ZINC000184509243 1101657635 /nfs/dbraw/zinc/65/76/35/1101657635.db2.gz MEOJVSSVAHEUHI-NHCUHLMSSA-N 0 3 370.468 4.369 10 0 FIAEHN CC[C@H](N[C@H]1CCN(C(C)=O)Cc2cc(F)ccc21)c1ccccc1OC ZINC000184509259 1101657799 /nfs/dbraw/zinc/65/77/99/1101657799.db2.gz MEOJVSSVAHEUHI-SFTDATJTSA-N 0 3 370.468 4.369 10 0 FIAEHN COc1cc([C@@H](C)N[C@@H]2CCN(C(C)=O)Cc3cc(F)ccc32)ccc1F ZINC000184526764 1101658489 /nfs/dbraw/zinc/65/84/89/1101658489.db2.gz WDCGDYVMFHHJBI-ZUOKHONESA-N 0 3 374.431 4.118 10 0 FIAEHN CCOc1ccc([C@@H](C)N[C@@H]2CCN(C(C)=O)Cc3cc(F)ccc32)cc1 ZINC000184528509 1101659416 /nfs/dbraw/zinc/65/94/16/1101659416.db2.gz VSMMWAUDNBRAAD-IVZQSRNASA-N 0 3 370.468 4.369 10 0 FIAEHN CC(=O)N1CC[C@H](NCc2c(C)oc3ccccc32)c2ccc(F)cc2C1 ZINC000185606586 1101743535 /nfs/dbraw/zinc/74/35/35/1101743535.db2.gz OWWUZOGCWWLTQI-NRFANRHFSA-N 0 3 366.436 4.463 10 0 FIAEHN Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(C2CCCCC2)CC1 ZINC000006818458 204273400 /nfs/dbraw/zinc/27/34/00/204273400.db2.gz IPLIFWSHJVZXKM-UHFFFAOYSA-N 0 3 369.484 4.220 10 0 FIAEHN O=c1[nH]c2ccccc2n1C1CCN([C@@H]2Cc3cccc4cccc2c34)CC1 ZINC000038459402 205041519 /nfs/dbraw/zinc/04/15/19/205041519.db2.gz VSKOUBDVXYXQKC-JOCHJYFZSA-N 0 3 369.468 4.417 10 0 FIAEHN CN(Cc1ccc(Cl)s1)[C@@H](CN)c1ccc(Br)s1 ZINC000042317456 205095726 /nfs/dbraw/zinc/09/57/26/205095726.db2.gz YEWWEADUAOXKRR-VIFPVBQESA-N 0 3 365.749 4.357 10 0 FIAEHN C[C@H]1c2ccsc2CCN1[C@@H](CN)c1ccc(Br)s1 ZINC000042744104 206004628 /nfs/dbraw/zinc/00/46/28/206004628.db2.gz GRPRFBSJKXKIGV-ONGXEEELSA-N 0 3 357.342 4.191 10 0 FIAEHN C[C@@H](NC[C@H]1Cc2ccccc2O1)c1ccc(F)c(Br)c1 ZINC000038009689 263399476 /nfs/dbraw/zinc/39/94/76/263399476.db2.gz PPBCTEZOPQKXKD-BXUZGUMPSA-N 0 3 350.231 4.243 10 0 FIAEHN CCOc1cc(CNC[C@H](C)O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874845 520719489 /nfs/dbraw/zinc/71/94/89/520719489.db2.gz FLNYPJCIPZPOHL-HNNXBMFYSA-N 0 3 363.885 4.097 10 0 FIAEHN CC[C@H](CO)NCc1ccc(-c2ccc(Br)cc2Cl)o1 ZINC000020875621 522227139 /nfs/dbraw/zinc/22/71/39/522227139.db2.gz RWVMWKDLSPMYIP-LLVKDONJSA-N 0 3 358.663 4.223 10 0 FIAEHN Cc1cc(-c2ccc(CNC[C@@H]3CCCO3)o2)ccc1Br ZINC000020875764 526039410 /nfs/dbraw/zinc/03/94/10/526039410.db2.gz CFVUYPYVRAUEOX-AWEZNQCLSA-N 0 3 350.256 4.286 10 0 FIAEHN CCOc1cccc(CNC[C@H]2CCCO2)c1OCc1ccccc1F ZINC000013729923 570788211 /nfs/dbraw/zinc/78/82/11/570788211.db2.gz UHSCDDQALXAGQN-GOSISDBHSA-N 0 3 359.441 4.072 10 0 FIAEHN Cc1ccccc1C[C@@]1(CO)CCCN(Cc2ccc3ccccc3n2)C1 ZINC000015071323 570831411 /nfs/dbraw/zinc/83/14/11/570831411.db2.gz KYKRKJORORNGTH-DEOSSOPVSA-N 0 3 360.501 4.360 10 0 FIAEHN CC[C@@H](CO)NCc1cc(Cl)c(OCc2ccccc2)c(Cl)c1 ZINC000028427987 571026677 /nfs/dbraw/zinc/02/66/77/571026677.db2.gz FKYDLUZQDIMVSE-HNNXBMFYSA-N 0 3 354.277 4.433 10 0 FIAEHN CN(C)[C@@](C)(C(=O)Nc1cccc(CN2CCCCC2)c1)c1ccccc1 ZINC000075582555 571201361 /nfs/dbraw/zinc/20/13/61/571201361.db2.gz PYVMOAYUUSCPEP-HSZRJFAPSA-N 0 3 365.521 4.088 10 0 FIAEHN CC1(C)OCc2cc(CN3CCC[C@@H]3C[C@@H](O)c3ccco3)ccc2O1 ZINC000249067333 1099415148 /nfs/dbraw/zinc/41/51/48/1099415148.db2.gz ZOWUPQOXZODCQM-QZTJIDSGSA-N 0 3 357.450 4.013 10 0 FIAEHN CC[C@H](N[C@@H]1CCN(C(C)=O)Cc2cc(F)ccc21)c1ccc(F)cc1 ZINC000184512804 1101657652 /nfs/dbraw/zinc/65/76/52/1101657652.db2.gz JYLFYBBICVRZAW-LEWJYISDSA-N 0 3 358.432 4.499 10 0 FIAEHN Cc1c([C@H](C)NCc2cccc(-c3ccccn3)c2)cnn1-c1ccccn1 ZINC000090664221 1102304307 /nfs/dbraw/zinc/30/43/07/1102304307.db2.gz JBFCRRHMESDQNL-KRWDZBQOSA-N 0 3 369.472 4.489 10 0 FIAEHN Cc1c([C@@H](C)N[C@H](C)c2ccccc2-n2cccn2)cnn1-c1ccccn1 ZINC000121828719 1107065918 /nfs/dbraw/zinc/06/59/18/1107065918.db2.gz LDTBTIGQDXKMPE-IAGOWNOFSA-N 0 3 372.476 4.173 10 0 FIAEHN CCN[C@@H](c1ccc(I)cc1)c1ccc(F)c(F)c1 ZINC000035548762 204308672 /nfs/dbraw/zinc/30/86/72/204308672.db2.gz ZYDGGQBXLQLCTD-HNNXBMFYSA-N 0 3 373.184 4.268 10 0 FIAEHN Cc1nc(-c2ccncc2)ncc1[C@H](C)NCc1cccc2cccnc21 ZINC000039468212 205046259 /nfs/dbraw/zinc/04/62/59/205046259.db2.gz BCWBGAUTERWIJP-HNNXBMFYSA-N 0 3 355.445 4.246 10 0 FIAEHN Cc1c(CN2CCC3(CC2)OCc2ccccc23)cnn1-c1ccccc1 ZINC000040393877 205068573 /nfs/dbraw/zinc/06/85/73/205068573.db2.gz GHFOMDVMEPVDQZ-UHFFFAOYSA-N 0 3 359.473 4.202 10 0 FIAEHN NC[C@@H](Oc1cccc(Br)c1)c1cccc(Br)c1 ZINC000043022661 205099019 /nfs/dbraw/zinc/09/90/19/205099019.db2.gz IVJBUGZMGAELRP-CQSZACIVSA-N 0 3 371.072 4.290 10 0 FIAEHN O=C(Nc1ccccc1CN1CCCC1)c1cc(F)c(F)cc1Cl ZINC000041970353 205092656 /nfs/dbraw/zinc/09/26/56/205092656.db2.gz SZYWKCRRYASNQK-UHFFFAOYSA-N 0 3 350.796 4.466 10 0 FIAEHN Cc1cccc([C@H](NC2CCN(C(=O)C(C)C)CC2)c2cccs2)c1 ZINC000065493230 205355881 /nfs/dbraw/zinc/35/58/81/205355881.db2.gz PZGMZQCQFCINFG-FQEVSTJZSA-N 0 3 356.535 4.383 10 0 FIAEHN C[C@@H]1c2ccsc2CCN1[C@@H](CN)c1ccc(Br)s1 ZINC000042744101 206004818 /nfs/dbraw/zinc/00/48/18/206004818.db2.gz GRPRFBSJKXKIGV-KOLCDFICSA-N 0 3 357.342 4.191 10 0 FIAEHN CCn1ccnc1[C@H]1OCCC[C@@H]1NCc1cc(Cl)cc2cccnc21 ZINC000190424086 571186517 /nfs/dbraw/zinc/18/65/17/571186517.db2.gz UCHDITVWFAZYAH-HKUYNNGSSA-N 0 3 370.884 4.115 10 0 FIAEHN C[C@@H](c1ncc(-c2ccccc2)o1)N1CCC(Cc2nccn2C)CC1 ZINC000152277688 1084720654 /nfs/dbraw/zinc/72/06/54/1084720654.db2.gz PUYVZEGCGUOWNB-INIZCTEOSA-N 0 3 350.466 4.091 10 0 FIAEHN CN(C)C(=O)Sc1ccc(CN2CCC[C@H]2C[C@@H](O)c2ccco2)cc1 ZINC000246456899 1099351356 /nfs/dbraw/zinc/35/13/56/1099351356.db2.gz FNSFPZOVBHKGNO-FUHWJXTLSA-N 0 3 374.506 4.141 10 0 FIAEHN Clc1ccc([C@H](NCc2cccnc2-n2cncn2)C2CC2)cc1Cl ZINC000180019432 1101569411 /nfs/dbraw/zinc/56/94/11/1101569411.db2.gz COVNPAQCWUFMOU-QGZVFWFLSA-N 0 3 374.275 4.210 10 0 FIAEHN CC(=O)N1CC[C@H](NCc2cccc(OC(C)C)c2)c2ccc(F)cc2C1 ZINC000185365644 1101696005 /nfs/dbraw/zinc/69/60/05/1101696005.db2.gz IGDMZXDBIAXRFX-QFIPXVFZSA-N 0 3 370.468 4.196 10 0 FIAEHN CCN[C@H](c1ccc(I)cc1)c1ccc(F)c(F)c1 ZINC000035548765 204309403 /nfs/dbraw/zinc/30/94/03/204309403.db2.gz ZYDGGQBXLQLCTD-OAHLLOKOSA-N 0 3 373.184 4.268 10 0 FIAEHN Cc1ccc(C)c(CN(Cc2ccc(F)cc2)C[C@H](O)COC(C)C)c1 ZINC000036103957 205004598 /nfs/dbraw/zinc/00/45/98/205004598.db2.gz OABYWPKNEHIQFA-QFIPXVFZSA-N 0 3 359.485 4.231 10 0 FIAEHN CCC[C@](C)(N)C(=O)Nc1c(Cl)cc(Br)cc1Cl ZINC000037621444 205029697 /nfs/dbraw/zinc/02/96/97/205029697.db2.gz ITVJABQASRPMRR-LBPRGKRZSA-N 0 3 354.075 4.212 10 0 FIAEHN CCN[C@@H](c1sccc1C)c1ccc(I)cc1 ZINC000042729874 205097412 /nfs/dbraw/zinc/09/74/12/205097412.db2.gz MIJVAEFIJBAXSB-CYBMUJFWSA-N 0 3 357.260 4.360 10 0 FIAEHN NC[C@H](Oc1ccc(I)cc1)c1ccccc1Cl ZINC000043088379 205101406 /nfs/dbraw/zinc/10/14/06/205101406.db2.gz BZYKYNBEERWDLV-AWEZNQCLSA-N 0 3 373.621 4.023 10 0 FIAEHN CC(C)C[C@@H]1N[C@H](C(=O)NCc2cccs2)Cc2c[nH]c3cccc1c23 ZINC000049171429 206086487 /nfs/dbraw/zinc/08/64/87/206086487.db2.gz CWVKNSKMRHUPHE-OALUTQOASA-N 0 3 367.518 4.147 10 0 FIAEHN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H]5O[C@@H]5C[C@@]43C)[C@@H]1C[C@H](N1CCCC1)C2=O ZINC000118913541 206103767 /nfs/dbraw/zinc/10/37/67/206103767.db2.gz ZZMJTNMGPPBIOY-UGQBMPLZSA-N 0 3 357.538 4.050 10 0 FIAEHN CCOc1cccc(CN[C@@H](CC)CO)c1OCc1ccc(Cl)cc1 ZINC000013717458 570786406 /nfs/dbraw/zinc/78/64/06/570786406.db2.gz JFTFRKCRSAXVHU-SFHVURJKSA-N 0 3 363.885 4.178 10 0 FIAEHN CCN1CCC[C@H]1CNCc1cc(Cl)ccc1OCc1ccccc1 ZINC000022936309 570954073 /nfs/dbraw/zinc/95/40/73/570954073.db2.gz VOEISFPDQSWYKH-FQEVSTJZSA-N 0 3 358.913 4.493 10 0 FIAEHN CC[C@H](O)CN(Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1 ZINC000035840477 571148872 /nfs/dbraw/zinc/14/88/72/571148872.db2.gz WCQYEMOVOATYRT-QHCPKHFHSA-N 0 3 366.480 4.449 10 0 FIAEHN Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3cccnc3)C2)n1 ZINC000023129524 571218037 /nfs/dbraw/zinc/21/80/37/571218037.db2.gz RXLQEDLJPGKMFE-IBGZPJMESA-N 0 3 362.452 4.366 10 0 FIAEHN COc1ccc([C@@H]2C[C@@H](C)N([C@@H](C)c3nc(-c4cccnc4)no3)C2)cc1 ZINC000076394137 1099414613 /nfs/dbraw/zinc/41/46/13/1099414613.db2.gz YTIAPGBMUZYGMH-RVKKMQEKSA-N 0 3 364.449 4.079 10 0 FIAEHN CN(C)C(=O)Sc1ccc(CN2CCC[C@H](c3nccs3)C2)cc1 ZINC000176901876 1101480105 /nfs/dbraw/zinc/48/01/05/1101480105.db2.gz DJANZSZXKZUTKE-HNNXBMFYSA-N 0 3 361.536 4.296 10 0 FIAEHN CC(=O)N1CC[C@H](N[C@H]2CCc3ccc(C)cc32)c2ccc(F)cc2C1 ZINC000184535583 1101660794 /nfs/dbraw/zinc/66/07/94/1101660794.db2.gz PQUWJEXZTSSXCI-VXKWHMMOSA-N 0 3 352.453 4.205 10 0 FIAEHN CC(=O)N1CC[C@@H](NCc2ccc(OC(C)C)cc2)c2ccc(F)cc2C1 ZINC000185356114 1101697246 /nfs/dbraw/zinc/69/72/46/1101697246.db2.gz WIEGMDQAEGOPSI-JOCHJYFZSA-N 0 3 370.468 4.196 10 0 FIAEHN Cc1cccc(N2CCC(N[C@@H](C)c3nc4c(s3)CCCC4)CC2)n1 ZINC000091726106 1102410223 /nfs/dbraw/zinc/41/02/23/1102410223.db2.gz NYPCIBFZNSFFHO-HNNXBMFYSA-N 0 3 356.539 4.045 10 0 FIAEHN Cc1cccc(N2CCC(N[C@H](C)c3nc4c(s3)CCCC4)CC2)n1 ZINC000091726107 1102410861 /nfs/dbraw/zinc/41/08/61/1102410861.db2.gz NYPCIBFZNSFFHO-OAHLLOKOSA-N 0 3 356.539 4.045 10 0 FIAEHN CCOc1c(Br)cc(Br)cc1CN[C@@H]1C[C@@H]1C ZINC000052274027 205185661 /nfs/dbraw/zinc/18/56/61/205185661.db2.gz ZVPVQFXACFVKEL-QPUJVOFHSA-N 0 3 363.093 4.108 10 0 FIAEHN Fc1ccc(-c2cc([C@@H]3CCN(Cc4cncnc4)C3)ccn2)cc1Cl ZINC000065394421 205344740 /nfs/dbraw/zinc/34/47/40/205344740.db2.gz DRSIXPYKJLNVCS-QGZVFWFLSA-N 0 3 368.843 4.321 10 0 FIAEHN Oc1cc(-c2cccc(Cl)c2)cc2c1OCCN(CCN1CCCC1)C2 ZINC000067725369 205387946 /nfs/dbraw/zinc/38/79/46/205387946.db2.gz NJGPOONDTVCVPV-UHFFFAOYSA-N 0 3 372.896 4.003 10 0 FIAEHN COc1cc(Oc2ccc(C(F)(F)F)cn2)ccc1CN1CCCC1 ZINC000067740856 205388128 /nfs/dbraw/zinc/38/81/28/205388128.db2.gz IZCKADJUASCJHJ-UHFFFAOYSA-N 0 3 352.356 4.497 10 0 FIAEHN CNCc1c(Sc2cccc(Br)c2)nc2sccn21 ZINC000104293387 206237202 /nfs/dbraw/zinc/23/72/02/206237202.db2.gz QVVHFKVLJHQEEK-UHFFFAOYSA-N 0 3 354.298 4.029 10 0 FIAEHN C[C@@H](NC[C@@H]1Cc2ccccc2O1)c1ccc(F)c(Br)c1 ZINC000038009687 263399577 /nfs/dbraw/zinc/39/95/77/263399577.db2.gz PPBCTEZOPQKXKD-RISCZKNCSA-N 0 3 350.231 4.243 10 0 FIAEHN CCCOc1ccc(CNC[C@H](O)c2ccccc2)cc1Br ZINC000020926018 520365789 /nfs/dbraw/zinc/36/57/89/520365789.db2.gz KVUZRYKLHYOEMJ-KRWDZBQOSA-N 0 3 364.283 4.061 10 0 FIAEHN CCOc1cccc(CNC(C)(C)CO)c1OCc1ccc(Cl)cc1 ZINC000013717422 570786393 /nfs/dbraw/zinc/78/63/93/570786393.db2.gz JOXVHXCVGRMCFI-UHFFFAOYSA-N 0 3 363.885 4.178 10 0 FIAEHN CCOc1cccc(CNCCCOC)c1OCc1ccccc1Cl ZINC000013722693 570786873 /nfs/dbraw/zinc/78/68/73/570786873.db2.gz XNBBDBKGTGHSOS-UHFFFAOYSA-N 0 3 363.885 4.444 10 0 FIAEHN CCOCCCNCc1cccc(OCC)c1OCc1ccccc1F ZINC000013729931 570788162 /nfs/dbraw/zinc/78/81/62/570788162.db2.gz BMRRRELUWWXWNU-UHFFFAOYSA-N 0 3 361.457 4.320 10 0 FIAEHN CC[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2cc(OC)c(OC)c(OC)c2)N1 ZINC000020581560 570920570 /nfs/dbraw/zinc/92/05/70/570920570.db2.gz RRICEEFFTWBCDU-XOBRGWDASA-N 0 3 366.461 4.207 10 0 FIAEHN Cc1csc(CNC[C@@H]2CCN(C)[C@H]2c2ccc(Cl)c(F)c2)n1 ZINC000245671772 1098563673 /nfs/dbraw/zinc/56/36/73/1098563673.db2.gz ICKPMIYAYPIRCT-GUYCJALGSA-N 0 3 353.894 4.027 10 0 FIAEHN CC[C@H](N[C@@H]1CCN(C(C)=O)Cc2cc(F)ccc21)c1ccc(OC)cc1 ZINC000184524040 1101659094 /nfs/dbraw/zinc/65/90/94/1101659094.db2.gz LNHLAMOEBFGBOG-FCHUYYIVSA-N 0 3 370.468 4.369 10 0 FIAEHN CC[C@@H](N[C@H]1CCN(C(C)=O)Cc2cc(F)ccc21)c1ccc(OC)cc1 ZINC000184524089 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