smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1 ZINC000003800877 562938246 /nfs/dbraw/zinc/93/82/46/562938246.db2.gz NAILEPLTGOUWNK-MRXNPFEDSA-N 0 3 428.360 3.301 1 0 IGAFHN COc1ccc2nccc(N3CCC(CCNCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000006716189 562948232 /nfs/dbraw/zinc/94/82/32/562948232.db2.gz DWWDQFMFFCHXAK-UHFFFAOYSA-N 0 3 447.539 3.366 1 0 IGAFHN COC[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cnn(C(C)C)c2)CCO3)C1 ZINC000011969619 562979989 /nfs/dbraw/zinc/97/99/89/562979989.db2.gz OQEZYFTZFXROSL-FQEVSTJZSA-N 0 3 426.561 3.357 1 0 IGAFHN Oc1ccc2c3c1O[C@H]1c4nc5ccccc5nc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000013821971 563010144 /nfs/dbraw/zinc/01/01/44/563010144.db2.gz KASNFNADFKDSTB-IFKAHUTRSA-N 0 3 427.504 3.035 1 0 IGAFHN O=C(C1CCN(c2ccncc2)CC1)N1CCN(Cc2ccc(Br)cc2)CC1 ZINC000013835774 563012249 /nfs/dbraw/zinc/01/22/49/563012249.db2.gz KIZDFPRICPPHRN-UHFFFAOYSA-N 0 3 443.389 3.405 1 0 IGAFHN CN(C)Cc1ccc(/C=C/c2ncccc2C(=O)N[C@H](Cc2ccccc2)C(N)=O)cc1 ZINC000026467177 563032015 /nfs/dbraw/zinc/03/20/15/563032015.db2.gz OXQKFIHVHFGYRB-DKUDOZJNSA-N 0 3 428.536 3.140 1 0 IGAFHN O=C1NC(=O)C2(CCN(Cc3ccc(-n4ccnc4)cc3)CC2)N1Cc1ccccc1F ZINC000028704461 563061786 /nfs/dbraw/zinc/06/17/86/563061786.db2.gz UZBSSSZMVKCYFL-UHFFFAOYSA-N 0 3 433.487 3.302 1 0 IGAFHN CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCN(C)C)C(=O)N32)cc1 ZINC000040860056 563107918 /nfs/dbraw/zinc/10/79/18/563107918.db2.gz TZEXHNZDUHCXPB-GGAORHGYSA-N 0 3 432.524 3.407 1 0 IGAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(n4)NCCC5)CC3)c2c1 ZINC000045323555 563130811 /nfs/dbraw/zinc/13/08/11/563130811.db2.gz RBBMMMJYPLTDJJ-VWLOTQADSA-N 0 3 447.583 3.284 1 0 IGAFHN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2CCCN2[C@@]2(c3cc(C)ccc3NC2=O)[C@@H]2CCCN21 ZINC000058523812 563143914 /nfs/dbraw/zinc/14/39/14/563143914.db2.gz AJLWQLFSQWOCDO-LIOHBJMPSA-N 0 3 428.536 3.241 1 0 IGAFHN CC(C)CC1C(=O)N(COC(=O)CCc2ccccc2)S(=O)(=O)N1Cc1ccccc1 ZINC000058583243 563145256 /nfs/dbraw/zinc/14/52/56/563145256.db2.gz BKAYDBIJZLVKMQ-NRFANRHFSA-N 0 3 444.553 3.124 1 0 IGAFHN CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N[C@]3(CCCN(CC4CCCCC4)C3=O)[C@H]2C1=O ZINC000061921226 563149231 /nfs/dbraw/zinc/14/92/31/563149231.db2.gz MXKVSHBFAXOQQO-PIXQIBFHSA-N 0 3 437.584 3.202 3 0 IGAFHN C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12NC[C@@H](CO)C[C@@H]2O ZINC000064503779 563153805 /nfs/dbraw/zinc/15/38/05/563153805.db2.gz FBKQAVWTYDQPAB-FOWFDDMESA-N 0 3 447.660 3.310 1 0 IGAFHN CNC(=O)c1cnc(N2CCN(C3CCN(Cc4cccs4)CC3)[C@@H](C)C2)c(Cl)c1 ZINC000066076692 563157616 /nfs/dbraw/zinc/15/76/16/563157616.db2.gz CJJZUZJVZHNJER-INIZCTEOSA-N 0 3 448.036 3.331 1 0 IGAFHN CCNCC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(NCC)c4ncn(C)c34)s2)c1 ZINC000066251604 563159996 /nfs/dbraw/zinc/15/99/96/563159996.db2.gz UTBPDWDERXZGQX-ZDUSSCGKSA-N 0 3 437.573 3.464 1 0 IGAFHN COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)NC(=N)N3CC(F)(F)CN=C32)cc1 ZINC000073294944 563172005 /nfs/dbraw/zinc/17/20/05/563172005.db2.gz VTIOIFVOIUBNKP-HSZRJFAPSA-N 0 3 434.450 3.074 1 0 IGAFHN CCCS(=O)(=O)NCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N1CCOCC1)CC2 ZINC000088261047 563180262 /nfs/dbraw/zinc/18/02/62/563180262.db2.gz PHIZGZHMUCAEAL-LOSJGSFVSA-N 0 3 442.625 3.489 1 0 IGAFHN COc1ccc2ccn(S(=O)(=O)c3ccc(OC)c(NC4CCN(C)CC4)c3)c2c1 ZINC000095564688 563183163 /nfs/dbraw/zinc/18/31/63/563183163.db2.gz XIFTWRNWMDEPMA-UHFFFAOYSA-N 0 3 429.542 3.402 1 0 IGAFHN C[C@H]1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F ZINC000011687238 562979101 /nfs/dbraw/zinc/97/91/01/562979101.db2.gz UWNIAWGZJAJVMQ-GXSJLCMTSA-N 0 3 434.384 3.262 1 0 IGAFHN NCC(=O)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl ZINC000014961560 563016079 /nfs/dbraw/zinc/01/60/79/563016079.db2.gz YQQSWNABYSVERP-UHFFFAOYSA-N 0 3 446.338 3.142 1 0 IGAFHN CC(C)OC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2NC1=N ZINC000026274501 563030546 /nfs/dbraw/zinc/03/05/46/563030546.db2.gz GXDYHVHACQTOFY-UHFFFAOYSA-N 0 3 444.576 3.350 1 0 IGAFHN CCSCC[C@@H](N)[C@H](O)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(OC)cc2)cc1 ZINC000026937419 563037929 /nfs/dbraw/zinc/03/79/29/563037929.db2.gz UQEZUITZJSICPO-LVPJKPOLSA-N 0 3 443.569 3.117 1 0 IGAFHN N[C@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1)CO2)c1ccccc1 ZINC000028127979 563051284 /nfs/dbraw/zinc/05/12/84/563051284.db2.gz UJAOMETUOCOAHK-FGZHOGPDSA-N 0 3 443.478 3.498 1 0 IGAFHN Cn1nnnc1-c1cccc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c1 ZINC000028332080 563052528 /nfs/dbraw/zinc/05/25/28/563052528.db2.gz VJZFYTPWAOAASO-SFHVURJKSA-N 0 3 437.523 3.092 1 0 IGAFHN O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)Nc1ccccc1 ZINC000029465920 563080265 /nfs/dbraw/zinc/08/02/65/563080265.db2.gz CLXQYPDPCUQTLM-OAQYLSRUSA-N 0 3 436.508 3.112 1 0 IGAFHN O=C1CNC(=O)N1CCCN1CC[C@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1 ZINC000036093055 563090908 /nfs/dbraw/zinc/09/09/08/563090908.db2.gz IQHJJFKDRDMNJP-RXVVDRJESA-N 0 3 426.467 3.216 1 0 IGAFHN Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)C1CCCCC1 ZINC000040379693 563099495 /nfs/dbraw/zinc/09/94/95/563099495.db2.gz MIHOQPRBLAIHGB-UHFFFAOYSA-N 0 3 443.979 3.182 1 0 IGAFHN C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccccc2)c1 ZINC000040405046 563101246 /nfs/dbraw/zinc/10/12/46/563101246.db2.gz AJJLVHLACKDILE-ZDUSSCGKSA-N 0 3 431.418 3.107 1 0 IGAFHN CN1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(-c5ccco5)cc43)cc2)CC1 ZINC000040422976 563102452 /nfs/dbraw/zinc/10/24/52/563102452.db2.gz UNXJXKSCRLPFCR-JWGURIENSA-N 0 3 428.492 3.421 1 0 IGAFHN Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)n2)n1C(C)C ZINC000040846009 563107416 /nfs/dbraw/zinc/10/74/16/563107416.db2.gz CNSXYUZUUPJMQL-UHFFFAOYSA-N 0 3 425.512 3.404 1 0 IGAFHN c1ccc(Cn2nnnc2[C@@H](c2ccc3c(c2)CCO3)N2CCCN(C3CCC3)CC2)cc1 ZINC000058575993 563144835 /nfs/dbraw/zinc/14/48/35/563144835.db2.gz NGQFJHWTJYXDMP-RUZDIDTESA-N 0 3 444.583 3.306 1 0 IGAFHN CC(C)C[C@H]1CN(c2ccc(OCC(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1 ZINC000084758314 563179663 /nfs/dbraw/zinc/17/96/63/563179663.db2.gz RRVDGFUPCMKXQB-AWEZNQCLSA-N 0 3 437.466 3.055 1 0 IGAFHN COC1CCN(Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn32)CC1 ZINC000012316316 562981175 /nfs/dbraw/zinc/98/11/75/562981175.db2.gz FJBCHMRLCOPGNO-UHFFFAOYSA-N 0 3 439.604 3.036 3 0 IGAFHN CC(C)(N)C(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000013687641 563001197 /nfs/dbraw/zinc/00/11/97/563001197.db2.gz WTWDWTRJQGNBBD-HSZRJFAPSA-N 0 3 433.596 3.348 1 0 IGAFHN CC(C)(C)NC(=O)c1ccccc1CC[C@H](O)CN1CCCC[C@H]1C(=O)NC(C)(C)C ZINC000014944203 563015212 /nfs/dbraw/zinc/01/52/12/563015212.db2.gz NLIMJYNLARWQCI-FPOVZHCZSA-N 0 3 431.621 3.278 1 0 IGAFHN Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CCc1ccccn1 ZINC000026381118 563031344 /nfs/dbraw/zinc/03/13/44/563031344.db2.gz XVXMFWIQPSKFSS-QHCPKHFHSA-N 0 3 444.510 3.462 1 0 IGAFHN O=C([C@@H]1CCCCN1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1 ZINC000028563231 563057653 /nfs/dbraw/zinc/05/76/53/563057653.db2.gz SDCCQLHNQKMWFL-SFHVURJKSA-N 0 3 449.386 3.186 1 0 IGAFHN O=C(Cc1ccc2c(c1)OCO2)C(=O)NCCCN1CCC2(CCc3ccccc32)CC1 ZINC000028569258 563058706 /nfs/dbraw/zinc/05/87/06/563058706.db2.gz LCJKUGLDKKGUJN-UHFFFAOYSA-N 0 3 434.536 3.013 1 0 IGAFHN O=C1CNC(=O)N1CCCN1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@@H]2C1 ZINC000029557876 563082217 /nfs/dbraw/zinc/08/22/17/563082217.db2.gz IQHJJFKDRDMNJP-WIYYLYMNSA-N 0 3 426.467 3.216 1 0 IGAFHN CCOCCn1nc(CC)c2nc(NC3CCN(C)CC3)nc(Nc3cc(C)ccn3)c21 ZINC000035998068 563090737 /nfs/dbraw/zinc/09/07/37/563090737.db2.gz MZMOWAKPUKLJGP-UHFFFAOYSA-N 0 3 438.580 3.378 1 0 IGAFHN CC(=O)O[C@H]1C[C@@H](CN(C)C)[C@]2(C)CC(=O)[C@@H]3CO[C@H](c4ccoc4)C[C@@]3(C)[C@H]2C1=O ZINC000040762558 563106308 /nfs/dbraw/zinc/10/63/08/563106308.db2.gz RUUVSDJOLFLHAT-SHMGPBLASA-N 0 3 431.529 3.041 1 0 IGAFHN Fc1cc(OCCCCCOc2ccc(C3=NCCN3)c(F)c2)ccc1C1=NCCN1 ZINC000040949435 563113699 /nfs/dbraw/zinc/11/36/99/563113699.db2.gz NRXPMLJEVJKBHE-UHFFFAOYSA-N 0 3 428.483 3.293 1 0 IGAFHN COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2F)n[nH]1 ZINC000058563726 563144558 /nfs/dbraw/zinc/14/45/58/563144558.db2.gz GJCPFXOLPBUQTP-KDOFPFPSSA-N 0 3 427.476 3.386 1 0 IGAFHN COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2F)[nH]n1 ZINC000058563726 563144559 /nfs/dbraw/zinc/14/45/59/563144559.db2.gz GJCPFXOLPBUQTP-KDOFPFPSSA-N 0 3 427.476 3.386 1 0 IGAFHN Cc1nc2nc(C(=O)NCc3ncco3)cn2c(-c2ccc(Cl)cc2Cl)c1CN ZINC000058582364 563145154 /nfs/dbraw/zinc/14/51/54/563145154.db2.gz HGJBPTYSVMUIKF-UHFFFAOYSA-N 0 3 431.283 3.388 1 0 IGAFHN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@@H]3CCOC3)c2)CC1 ZINC000060327925 563146992 /nfs/dbraw/zinc/14/69/92/563146992.db2.gz IROUFPLAOXNCIN-VEXUSMLFSA-N 0 3 444.522 3.156 1 0 IGAFHN Cc1cc(Nc2nc(Sc3ccc(NC(=O)CNC4CC4)cc3)nn3cccc23)n[nH]1 ZINC000072179180 563166471 /nfs/dbraw/zinc/16/64/71/563166471.db2.gz FIAJCYVGOYDLFU-UHFFFAOYSA-N 0 3 434.529 3.346 1 0 IGAFHN CCC(CC)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000072179540 563166530 /nfs/dbraw/zinc/16/65/30/563166530.db2.gz GVKSEUVPRPFYFC-RTOPKKFASA-N 0 3 439.552 3.161 1 0 IGAFHN CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F ZINC000072318666 563168528 /nfs/dbraw/zinc/16/85/28/563168528.db2.gz SQQAOZWYVYRYGL-UHFFFAOYSA-N 0 3 438.454 3.113 1 0 IGAFHN COc1ccc(C(=O)C2CCN([C@@H]3CCN(C(=O)c4ccc(C)s4)C[C@H]3O)CC2)cc1 ZINC000084687138 563175671 /nfs/dbraw/zinc/17/56/71/563175671.db2.gz FXCATVVNEZSHFU-NHCUHLMSSA-N 0 3 442.581 3.235 1 0 IGAFHN COc1ccc(OCC(=O)N2CCC3(CN(Cc4ccc(-n5cccn5)cc4)C3)CC2)cc1 ZINC000084687114 563175679 /nfs/dbraw/zinc/17/56/79/563175679.db2.gz RJRLHHFDUWHJMV-UHFFFAOYSA-N 0 3 446.551 3.384 1 0 IGAFHN NC(=O)COc1ccccc1NC(=O)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 ZINC000095578970 563186908 /nfs/dbraw/zinc/18/69/08/563186908.db2.gz VMSJYRKDXBWCBY-HXUWFJFHSA-N 0 3 436.487 3.239 1 0 IGAFHN COc1ccc(CN2CCOc3ccc(CN4CCCC[C@@H]4CO)cc3C2)c(OC)c1 ZINC000011788213 562979245 /nfs/dbraw/zinc/97/92/45/562979245.db2.gz RATRFEYUOXIEDW-JOCHJYFZSA-N 0 3 426.557 3.445 1 0 IGAFHN COc1ccc(Br)cc1C1=NCC[C@H](CN2CCN(c3ccccc3)CC2)N1 ZINC000022927169 563026092 /nfs/dbraw/zinc/02/60/92/563026092.db2.gz RVBVZFLMCDGFOZ-GOSISDBHSA-N 0 3 443.389 3.388 1 0 IGAFHN C[C@@H](CN1CCN(C[C@H](c2ccccc2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927893 563026182 /nfs/dbraw/zinc/02/61/82/563026182.db2.gz NRCDDSSITXKKIP-JYFHCDHNSA-N 0 3 434.628 3.112 1 0 IGAFHN CNC(=O)c1cc2c(cncc2Oc2ccc(NCCCN3CCN(C)CC3)cc2)s1 ZINC000022941932 563026939 /nfs/dbraw/zinc/02/69/39/563026939.db2.gz HINBRASKMZKQNJ-UHFFFAOYSA-N 0 3 439.585 3.498 1 0 IGAFHN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc2ccccc2c1 ZINC000027867065 563047528 /nfs/dbraw/zinc/04/75/28/563047528.db2.gz NJKVBDUEQPKOLV-HSZRJFAPSA-N 0 3 428.536 3.402 1 0 IGAFHN CC[C@H]1CCCCN1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(C1CCCCC1)c2=O ZINC000028639880 563060098 /nfs/dbraw/zinc/06/00/98/563060098.db2.gz LOVHOTNEYGISBR-SFHVURJKSA-N 0 3 426.561 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ZINC000040972952 563114905 /nfs/dbraw/zinc/11/49/05/563114905.db2.gz IHQAQRHTEQQEAH-UHFFFAOYSA-N 0 3 436.947 3.293 1 0 IGAFHN Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(CCO)CC4)ccn32)n1 ZINC000040974858 563115222 /nfs/dbraw/zinc/11/52/22/563115222.db2.gz BQPDRJHMQWGRNN-UHFFFAOYSA-N 0 3 432.503 3.351 1 0 IGAFHN CCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)NC2 ZINC000058574850 563144750 /nfs/dbraw/zinc/14/47/50/563144750.db2.gz JAPRDKNCYQPDDQ-HSZRJFAPSA-N 0 3 449.555 3.069 1 0 IGAFHN Cc1cccc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c12 ZINC000059855626 563146793 /nfs/dbraw/zinc/14/67/93/563146793.db2.gz RSUQRWJJGYXXCP-UHFFFAOYSA-N 0 3 442.567 3.112 1 0 IGAFHN c1ccc(Cn2nnnc2[C@H](c2ccc3c(c2)CCO3)N2CCCN(C3CCC3)CC2)cc1 ZINC000062225161 563152164 /nfs/dbraw/zinc/15/21/64/563152164.db2.gz NGQFJHWTJYXDMP-VWLOTQADSA-N 0 3 444.583 3.306 1 0 IGAFHN CC(C)(C)c1nn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1CNC1CC1 ZINC000064549555 563155737 /nfs/dbraw/zinc/15/57/37/563155737.db2.gz 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