smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOC[C@H](O)CN(CCC(C)C)Cc1cccc(OC)c1OC ZINC000036097317 120085693 /nfs/dbraw/zinc/08/56/93/120085693.db2.gz SBECAUBRTYFQCF-GOSISDBHSA-N 0 3 351.487 3.115 50 30 FGEAHN C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC=O)c1ccnc2ccc(OC)cc21 ZINC000005048319 493910867 /nfs/dbraw/zinc/91/08/67/493910867.db2.gz OITUCHBJLHBKMP-PBFVBANWSA-N 0 3 352.434 3.354 50 30 FGEAHN CC1(C)Cc2c(C#N)c(N3CCNCC3)nc(-c3ccco3)c2CS1 ZINC000005699898 493940906 /nfs/dbraw/zinc/94/09/06/493940906.db2.gz NFIWEZFZLNMHDM-UHFFFAOYSA-N 0 3 354.479 3.191 50 30 FGEAHN CN1Cc2ccccc2C[C@@H]1Cn1ccnc1-c1ccc(C#CCO)s1 ZINC000071768108 494100668 /nfs/dbraw/zinc/10/06/68/494100668.db2.gz CTDOJUFDKYEORS-GOSISDBHSA-N 0 3 363.486 3.012 50 30 FGEAHN C=CCSc1nnc([C@H]2CCCN(Cc3cc(OC)ccc3O)C2)n1C ZINC000020781614 494481087 /nfs/dbraw/zinc/48/10/87/494481087.db2.gz GTOSWIQBDRZIQT-AWEZNQCLSA-N 0 3 374.510 3.187 50 30 FGEAHN C=CCSc1nnc([C@H]2CCC[N@@H+](Cc3cc(OC)ccc3[O-])C2)n1C ZINC000020781614 494481092 /nfs/dbraw/zinc/48/10/92/494481092.db2.gz GTOSWIQBDRZIQT-AWEZNQCLSA-N 0 3 374.510 3.187 50 30 FGEAHN C=CCSc1nnc([C@H]2CCC[N@H+](Cc3cc(OC)ccc3[O-])C2)n1C ZINC000020781614 494481095 /nfs/dbraw/zinc/48/10/95/494481095.db2.gz GTOSWIQBDRZIQT-AWEZNQCLSA-N 0 3 374.510 3.187 50 30 FGEAHN C=CCOC[C@H](O)CN(Cc1ccc(C)cc1)Cc1ccc2c(c1)OCO2 ZINC000036101939 518994509 /nfs/dbraw/zinc/99/45/09/518994509.db2.gz UVYQJRNHICSQOB-HXUWFJFHSA-N 0 3 369.461 3.289 50 30 FGEAHN C=CCOc1ccc(CNCCSc2nnnn2-c2ccccc2)cc1 ZINC000006767722 519034032 /nfs/dbraw/zinc/03/40/32/519034032.db2.gz BMAWXCAAPNCPIF-UHFFFAOYSA-N 0 3 367.478 3.109 50 30 FGEAHN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000008744141 525786835 /nfs/dbraw/zinc/78/68/35/525786835.db2.gz IHABQANVYBRSRM-IBOXJLQUSA-N 0 3 374.462 3.023 50 30 FGEAHN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1 ZINC000017138180 526021372 /nfs/dbraw/zinc/02/13/72/526021372.db2.gz NVTYVBACVOJZQO-QGZVFWFLSA-N 0 3 370.474 3.196 50 30 FGEAHN Cc1c(CNCc2ccccc2CN2C[C@@H](C)O[C@@H](C)C2)cc(C#N)n1C ZINC000075831158 571139011 /nfs/dbraw/zinc/13/90/11/571139011.db2.gz ZYUAQBNHCDOEIZ-CALCHBBNSA-N 0 3 366.509 3.104 50 30 FGEAHN CC(C)N1CCCC[C@H]1CCNS(=O)(=O)c1ccc(C#N)cc1Cl ZINC000670446683 571350817 /nfs/dbraw/zinc/35/08/17/571350817.db2.gz CNIAWDQIEPHANO-HNNXBMFYSA-N 0 3 369.918 3.143 50 30 FGEAHN Cc1cccc(OCCC(C#N)C(=O)Nc2ccc3c(c2)OCCO3)c1 ZINC000006566214 263346041 /nfs/dbraw/zinc/34/60/41/263346041.db2.gz UAJMYQRJJYLQDZ-HNNXBMFYSA-N 0 3 352.390 3.314 50 30 FGEAHN CCN1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1 ZINC000000725022 493771343 /nfs/dbraw/zinc/77/13/43/493771343.db2.gz CKYWFNYBTBCSJN-UHFFFAOYSA-N 0 3 352.413 3.092 50 30 FGEAHN C=CCNC(=O)[C@@H](C)N[C@@H](C)c1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000056207188 494471635 /nfs/dbraw/zinc/47/16/35/494471635.db2.gz XAIOAQYPYHCPNR-LSDHHAIUSA-N 0 3 369.440 3.419 50 30 FGEAHN C=CCNC(=O)[C@H](C)N1CCC(CCc2cc(OC)cc(OC)c2)CC1 ZINC000021396512 494495867 /nfs/dbraw/zinc/49/58/67/494495867.db2.gz SSIRNIFCJMIHOZ-INIZCTEOSA-N 0 3 360.498 3.039 50 30 FGEAHN COc1ccc(N2CCCN(CCOc3cccc(C#N)c3)CC2)cc1 ZINC000052467106 205186312 /nfs/dbraw/zinc/18/63/12/205186312.db2.gz CVEFJSUZSAGZPI-UHFFFAOYSA-N 0 3 351.450 3.158 50 30 FGEAHN CCOC(=O)Nc1ccc2c(CN3CCC(C(N)=O)CC3)cc(=O)oc2c1 ZINC000082108719 493979557 /nfs/dbraw/zinc/97/95/57/493979557.db2.gz YMVBETOKGWQWQJ-UHFFFAOYSA-N 0 3 373.409 3.122 50 30 FGEAHN CSCCCN1C(=O)CC[C@H]2CN(Cc3cccc(C#N)c3)CC[C@H]21 ZINC000072422645 494169626 /nfs/dbraw/zinc/16/96/26/494169626.db2.gz MKKNSRRDUGIEED-RBUKOAKNSA-N 0 3 357.523 3.124 50 30 FGEAHN CC(C#N)S(=O)(=O)c1ccc(NC(=O)[C@H]2CSc3ccccc32)cc1 ZINC000170617639 495535903 /nfs/dbraw/zinc/53/59/03/495535903.db2.gz YOLZZEOTCALJCO-WBMJQRKESA-N 0 3 372.471 3.200 50 30 FGEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1 ZINC000017889417 526022989 /nfs/dbraw/zinc/02/29/89/526022989.db2.gz SQMKVMCKBPAFLJ-GOSISDBHSA-N 0 3 368.433 3.118 50 30 FGEAHN CCCN1CCc2nc(N)c(C#N)c(-c3c[nH]nc3-c3ccccc3)c2C1 ZINC000072124225 494129867 /nfs/dbraw/zinc/12/98/67/494129867.db2.gz VPLRYHFLLDBWAW-UHFFFAOYSA-N 0 3 358.449 3.361 50 30 FGEAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)COc1ccc(C#N)cc1 ZINC000014084098 494302254 /nfs/dbraw/zinc/30/22/54/494302254.db2.gz SDHDZZCRAJTBFT-PZJWPPBQSA-N 0 3 361.445 3.080 50 30 FGEAHN CN(Cc1ccc(C#CCO)s1)[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000022853523 523206539 /nfs/dbraw/zinc/20/65/39/523206539.db2.gz KNJXQQJUCIYOLZ-SFHVURJKSA-N 0 3 372.509 3.327 50 30 FGEAHN CN(C)CCOc1cccc(-c2cc(-c3ccn(C)c3)nc(N)c2C#N)c1 ZINC000067696017 205383358 /nfs/dbraw/zinc/38/33/58/205383358.db2.gz GOYOJVORQIMZSF-UHFFFAOYSA-N 0 3 361.449 3.148 50 30 FGEAHN Cc1ccc(CN2CCCN(CC(=O)Nc3ccccc3C#N)CC2)cc1 ZINC000022830904 206393262 /nfs/dbraw/zinc/39/32/62/206393262.db2.gz QPMVAEHPUXUTTR-UHFFFAOYSA-N 0 3 362.477 3.013 50 30 FGEAHN CCc1ncc(-c2cc(-c3cc(CN(C)C)cs3)nc(N)c2C#N)cn1 ZINC000071752002 494098445 /nfs/dbraw/zinc/09/84/45/494098445.db2.gz VKQZNHDDIDOKQV-UHFFFAOYSA-N 0 3 364.478 3.345 50 30 FGEAHN CCn1cc(-c2cc(-c3cc(CN(C)C)cs3)nc(N)c2C#N)cn1 ZINC000071751165 494098593 /nfs/dbraw/zinc/09/85/93/494098593.db2.gz XRQDSXZZTVPFLH-UHFFFAOYSA-N 0 3 352.467 3.209 50 30 FGEAHN CCCN1CCc2nc(N)c(C#N)c(-c3cn(C)nc3-c3ccccc3)c2C1 ZINC000072157123 494138224 /nfs/dbraw/zinc/13/82/24/494138224.db2.gz PHLOZTNAMIFMPP-UHFFFAOYSA-N 0 3 372.476 3.371 50 30 FGEAHN CN1CC2(CCN(Cc3ccc(-c4ccccc4C#N)o3)CC2)OC1=O ZINC000072423426 494170612 /nfs/dbraw/zinc/17/06/12/494170612.db2.gz RUXWGSNFAFULOX-UHFFFAOYSA-N 0 3 351.406 3.235 50 30 FGEAHN COCCN1CCC(c2c(C)c(-c3ccc(O)cc3)nc(N)c2C#N)CC1 ZINC000071730234 494095887 /nfs/dbraw/zinc/09/58/87/494095887.db2.gz TUNNZNQULFCCEI-UHFFFAOYSA-N 0 3 366.465 3.042 50 30 FGEAHN N#CC(C(=O)Nc1ccc(SC(F)F)cc1)C(=O)C1=COCCC1 ZINC000170645585 495545477 /nfs/dbraw/zinc/54/54/77/495545477.db2.gz LLPAIGSPUXRYLA-CYBMUJFWSA-N 0 3 352.362 3.343 50 30 FGEAHN COC(=O)C[C@@](C)(NCCOc1cccc(C#N)c1)c1cccc(OC)c1 ZINC000225571508 497067633 /nfs/dbraw/zinc/06/76/33/497067633.db2.gz JYLAGCYSFCUQKC-OAQYLSRUSA-N 0 3 368.433 3.014 50 30 FGEAHN CN1CCN(CCCC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1ccccc1 ZINC000244723696 497368308 /nfs/dbraw/zinc/36/83/08/497368308.db2.gz MFPXRJGGZCHGTP-OAQYLSRUSA-N 0 3 362.477 3.266 50 30 FGEAHN C=C(Cl)COc1nc2cc(F)ccc2cc1CNCCn1ccnc1 ZINC000064151990 518651615 /nfs/dbraw/zinc/65/16/15/518651615.db2.gz IJAAFTQRRSONQO-UHFFFAOYSA-N 0 3 360.820 3.492 50 30 FGEAHN C=CCOC[C@@H](O)CN(CCC(C)C)Cc1cccc(OC)c1OC ZINC000036097315 518984884 /nfs/dbraw/zinc/98/48/84/518984884.db2.gz SBECAUBRTYFQCF-SFHVURJKSA-N 0 3 351.487 3.115 50 30 FGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccs1 ZINC000020057729 520659291 /nfs/dbraw/zinc/65/92/91/520659291.db2.gz QLERKHBATZMBJV-INIZCTEOSA-N 0 3 374.462 3.261 50 30 FGEAHN N#CC(C(=O)Cc1csc(-c2ccco2)n1)C(=O)Nc1ccc(F)cc1 ZINC000103501893 526491633 /nfs/dbraw/zinc/49/16/33/526491633.db2.gz LMVVZGJJSHRVNI-AWEZNQCLSA-N 0 3 369.377 3.432 50 30 FGEAHN CCCCNc1nnc(SCC(=O)C(C#N)c2nc(C)cs2)s1 ZINC000007827945 204309081 /nfs/dbraw/zinc/30/90/81/204309081.db2.gz PWEOJYAGWLTUMT-JTQLQIEISA-N 0 3 367.525 3.484 50 30 FGEAHN CCN1CCC[C@H]1CN(Cc1ccncc1)C(=O)Nc1ccc(C#N)cc1 ZINC000048280099 205155138 /nfs/dbraw/zinc/15/51/38/205155138.db2.gz IGWNZOLQTXUXAE-FQEVSTJZSA-N 0 3 363.465 3.472 50 30 FGEAHN COc1ccc([C@@H]2CN(c3nc(C)cc(C)c3C#N)C[C@H]2N(C)C)cc1 ZINC000095521730 205781632 /nfs/dbraw/zinc/78/16/32/205781632.db2.gz FFMXBHPSDOMFHG-VQTJNVASSA-N 0 3 350.466 3.113 50 30 FGEAHN C[C@@H]1CN(C(=O)c2ccc(CNCc3ccc(C#N)cc3)cc2)C[C@H](C)O1 ZINC000067979142 494718166 /nfs/dbraw/zinc/71/81/66/494718166.db2.gz JYLCJGPEKZGYDR-CALCHBBNSA-N 0 3 363.461 3.097 50 30 FGEAHN C=CCN1CC[C@@]2(CN(Cc3cc4ccccc4o3)CCN2C)CCC1=O ZINC000107405646 495527232 /nfs/dbraw/zinc/52/72/32/495527232.db2.gz JXGFWVNBINZZLS-JOCHJYFZSA-N 0 3 367.493 3.118 50 30 FGEAHN CC(C)(C)c1ncc(C=CC(=O)C(C#N)C(=O)Nc2ccccn2)s1 ZINC000170645606 705354097 /nfs/dbraw/zinc/35/40/97/705354097.db2.gz NYAAMHOYEVQTAR-SBDDDAINSA-N 0 3 354.435 3.196 50 30 FGEAHN COc1cccc([C@H]2CN(c3cc(C#N)ccn3)[C@H]3[C@@H]2N2CCC3CC2)c1 ZINC000095378796 205744125 /nfs/dbraw/zinc/74/41/25/205744125.db2.gz GNVHHXNVDIMKLD-CEMLEFRQSA-N 0 3 360.461 3.028 50 30 FGEAHN CN(C)CCNc1oc(-c2ccc(COc3ccccc3)o2)nc1C#N ZINC000012418874 494231275 /nfs/dbraw/zinc/23/12/75/494231275.db2.gz DAACIWHXCSNIFF-UHFFFAOYSA-N 0 3 352.394 3.359 50 30 FGEAHN CN(C)c1cc(C#N)cc(C(=O)N2C[C@@H]3CCCN3Cc3ccccc32)c1 ZINC000333805397 499079801 /nfs/dbraw/zinc/07/98/01/499079801.db2.gz FFBGKISBWYFNOK-IBGZPJMESA-N 0 3 360.461 3.249 50 30 FGEAHN C#CCOC[C@H](O)CN(Cc1ccc(OC)cc1)Cc1cccc(C)c1 ZINC000036095337 518313693 /nfs/dbraw/zinc/31/36/93/518313693.db2.gz LOQNYQNVXUEGPI-OAQYLSRUSA-N 0 3 353.462 3.017 50 30 FGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1 ZINC000019883866 524055740 /nfs/dbraw/zinc/05/57/40/524055740.db2.gz NNJLXGCNPWLCKM-QGZVFWFLSA-N 0 3 370.474 3.278 50 30 FGEAHN CCCN(CCC)c1nc2ccccc2nc1C(C#N)C(=O)OCCOC ZINC000004296187 207010909 /nfs/dbraw/zinc/01/09/09/207010909.db2.gz QAOLPEURHSRIRZ-HNNXBMFYSA-N 0 3 370.453 3.053 50 30 FGEAHN Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@H](c1ccccc1)N(C)C ZINC000008775990 207249224 /nfs/dbraw/zinc/24/92/24/207249224.db2.gz ZFRBMUJBESETIT-GOSISDBHSA-N 0 3 362.433 3.283 50 30 FGEAHN CCOC(=O)C(C#N)[C@@H](c1ccc2c(c1)OCO2)c1ccccc1OC ZINC000000915648 493779425 /nfs/dbraw/zinc/77/94/25/493779425.db2.gz VUELZPLNAANNNG-KXBFYZLASA-N 0 3 353.374 3.259 50 30 FGEAHN C=CCN1CCCn2nc(CN3CC[C@H](c4ccccc4F)C3)cc2C1 ZINC000072169425 494143299 /nfs/dbraw/zinc/14/32/99/494143299.db2.gz PVABDOBWWJPOAK-KRWDZBQOSA-N 0 3 354.473 3.403 50 30 FGEAHN CN1CCc2nc(SCC(=O)Nc3ccc(Cl)cc3)c(C#N)cc2C1 ZINC000019852653 494463102 /nfs/dbraw/zinc/46/31/02/494463102.db2.gz PCELSYLQMHUTFC-UHFFFAOYSA-N 0 3 372.881 3.325 50 30 FGEAHN CC(C)N1CCN(c2ccc(C(=O)O[C@@H]3CCCC[C@H]3C#N)cc2)CC1 ZINC000095456264 519684019 /nfs/dbraw/zinc/68/40/19/519684019.db2.gz VVPLJWGVERMWCW-AZUAARDMSA-N 0 3 355.482 3.456 50 30 FGEAHN Cc1ccc(C#N)c(N2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CCN3CC2)n1 ZINC000095371141 209035331 /nfs/dbraw/zinc/03/53/31/209035331.db2.gz VJMICALCPPZUNO-PWRODBHTSA-N 0 3 360.461 3.034 50 30 FGEAHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC=O)c1ccnc2ccc(OC)cc21 ZINC000005048333 493910793 /nfs/dbraw/zinc/91/07/93/493910793.db2.gz OITUCHBJLHBKMP-YJPXFSGGSA-N 0 3 352.434 3.354 50 30 FGEAHN C=CCOc1c(Br)cc(CNC[C@H]2CCCO2)cc1OC ZINC000008470088 494091634 /nfs/dbraw/zinc/09/16/34/494091634.db2.gz ANNPQGGBATUGLW-CYBMUJFWSA-N 0 3 356.260 3.291 50 30 FGEAHN COCCN1CCC(c2cc(-c3cc(F)cc(F)c3)nc(N)c2C#N)CC1 ZINC000071753047 494098527 /nfs/dbraw/zinc/09/85/27/494098527.db2.gz JHGJTYAGQHNXGB-UHFFFAOYSA-N 0 3 372.419 3.306 50 30 FGEAHN Cc1c(CN2CCC([C@H](O)CCc3ccccc3)CC2)cc(C#N)n1C ZINC000072420151 494168926 /nfs/dbraw/zinc/16/89/26/494168926.db2.gz YPADNHYKGANBRW-JOCHJYFZSA-N 0 3 351.494 3.411 50 30 FGEAHN C=CCOc1ccccc1CN1CCC[C@](CCOC)(C(=O)OCC)C1 ZINC000011873403 494194747 /nfs/dbraw/zinc/19/47/47/494194747.db2.gz SCESITGVUBAISN-OAQYLSRUSA-N 0 3 361.482 3.433 50 30 FGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccco1 ZINC000020191426 520660464 /nfs/dbraw/zinc/66/04/64/520660464.db2.gz QSXKXCZHMGCWST-INIZCTEOSA-N 0 3 374.462 3.261 50 30 FGEAHN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1 ZINC000017138178 526022168 /nfs/dbraw/zinc/02/21/68/526022168.db2.gz NVTYVBACVOJZQO-KRWDZBQOSA-N 0 3 370.474 3.196 50 30 FGEAHN C=CCNC(=O)COc1ccc2c(c1)[C@@H](c1ccccc1)N(CC)CC2 ZINC000034667414 494066788 /nfs/dbraw/zinc/06/67/88/494066788.db2.gz LYZCRODWJAUARD-JOCHJYFZSA-N 0 3 350.462 3.335 50 30 FGEAHN Cc1c(-c2cc(-c3cc(CN(C)C)cs3)nc(N)c2C#N)cnn1C ZINC000071661284 494095860 /nfs/dbraw/zinc/09/58/60/494095860.db2.gz OKWLXCJAPRZKEI-UHFFFAOYSA-N 0 3 352.467 3.035 50 30 FGEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1cncc(Br)c1 ZINC000012603760 494246817 /nfs/dbraw/zinc/24/68/17/494246817.db2.gz CFJVPXXIJPLZSE-GFCCVEGCSA-N 0 3 355.195 3.221 50 30 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