smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(CN2CC[C@]3(OC)CC[C@@H](NC(=O)COC)C[C@H]23)cc1C#N ZINC000534640926 540393627 /nfs/dbraw/zinc/39/36/27/540393627.db2.gz RTVRSXMQELSLRX-IMFGXOCKSA-N 0 3 374.485 1.654 50 30 FDEAHN CN(C)CCSc1nc(N2CCOCC2)c2c(c1C#N)CCN(C)C2 ZINC000013654992 518664362 /nfs/dbraw/zinc/66/43/62/518664362.db2.gz OBOGFZWFSIBRBP-UHFFFAOYSA-N 0 3 361.515 1.431 50 30 FDEAHN C=C(C)COc1cccc(CNC[C@@H]2CN(S(C)(=O)=O)CCO2)c1 ZINC000055167444 523758874 /nfs/dbraw/zinc/75/88/74/523758874.db2.gz QFRPQOQYCOFUOP-QGZVFWFLSA-N 0 3 354.472 1.392 50 30 FDEAHN COCCN1CC[C@]2(CN(Cc3ccc(C#N)cc3)CCN2C)CCC1=O ZINC000091876991 524805549 /nfs/dbraw/zinc/80/55/49/524805549.db2.gz KRDHLUNVPJGYBR-NRFANRHFSA-N 0 3 370.497 1.703 50 30 FDEAHN COC1(OC)N=C(N)[C@]2(C#N)C3(CCN(Cc4ccccc4)CC3)[C@@]21C#N ZINC000004744800 522640706 /nfs/dbraw/zinc/64/07/06/522640706.db2.gz ACQOSMRJEGHXKK-MOPGFXCFSA-N 0 3 365.437 1.620 50 30 FDEAHN C=CCn1cc(CN2CCN(C)[C@@]3(C2)CCC(=O)N(CC=C)CC3)cn1 ZINC000091269612 524686932 /nfs/dbraw/zinc/68/69/32/524686932.db2.gz IXMAOEYWCOAKLX-FQEVSTJZSA-N 0 3 357.502 1.754 50 30 FDEAHN CN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccc(C#CCCO)cc1)C2 ZINC000095356614 525030969 /nfs/dbraw/zinc/03/09/69/525030969.db2.gz YQQMXAVRJQDQLE-WOJBJXKFSA-N 0 3 355.482 1.998 50 30 FDEAHN CCN1CCN(C[C@@H]2CN(c3nc(C(C)C)ccc3C#N)C[C@@H]2CO)CC1 ZINC000095363074 525037883 /nfs/dbraw/zinc/03/78/83/525037883.db2.gz VCEFXYGSWBDWOU-RTBURBONSA-N 0 3 371.529 1.759 50 30 FDEAHN C=CCN1C(=O)[C@]2(CN(C)C[C@@]23c2ccccc2NC3=O)SC1=S ZINC000097944009 525196530 /nfs/dbraw/zinc/19/65/30/525196530.db2.gz GXINITRTBSORGK-IRXDYDNUSA-N 0 3 359.476 1.607 50 30 FDEAHN C[C@@H]1CN(C(C)(C)C#CC#CC(C)(C)N2CC[C@H](O)[C@@H](C)C2)CC[C@H]1O ZINC000248237996 206127676 /nfs/dbraw/zinc/12/76/76/206127676.db2.gz CWZZDRLMJRGFCW-FGYAAKKASA-N 0 3 360.542 1.956 50 30 FDEAHN CN1CCN(c2ccc([N+](=O)[O-])c(N=NC3CN4CCC3CC4)c2)CC1 ZINC000004687284 518306742 /nfs/dbraw/zinc/30/67/42/518306742.db2.gz ASEUFCBJOVYHRS-LVZFUZTISA-N 0 3 358.446 1.840 50 30 FDEAHN C#CCOC[C@H](O)CN(CCCOC)Cc1ccc(OC)c(OC)c1 ZINC000036095945 518307261 /nfs/dbraw/zinc/30/72/61/518307261.db2.gz ITHZLJGOSYKYRT-QGZVFWFLSA-N 0 3 351.443 1.553 50 30 FDEAHN C=C(C)COc1ccccc1CNC[C@@H]1CN(S(C)(=O)=O)CCO1 ZINC000055061104 518622334 /nfs/dbraw/zinc/62/23/34/518622334.db2.gz CFVDVQWYPMQPDY-MRXNPFEDSA-N 0 3 354.472 1.392 50 30 FDEAHN CN1CCC2(CC1)CN(C(=O)c1cccc(C#CC(C)(C)O)c1)CCN2C ZINC000071315291 522111320 /nfs/dbraw/zinc/11/13/20/522111320.db2.gz NUXDDLWCHIGZIS-UHFFFAOYSA-N 0 3 369.509 1.661 50 30 FDEAHN Cc1cc(N2CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)CC2)nc(N)n1 ZINC000299795476 525074810 /nfs/dbraw/zinc/07/48/10/525074810.db2.gz LJDDXZUKMLDNMH-UHFFFAOYSA-N 0 3 369.425 1.045 50 30 FDEAHN C=C(C)CN1CCC(NC(=O)N2CCOC[C@@H]2[C@@H]2CCC[C@H]2O)CC1 ZINC000329124402 676621333 /nfs/dbraw/zinc/62/13/33/676621333.db2.gz LVUGFJQRNYNBFJ-RCCFBDPRSA-N 0 3 351.491 1.803 50 30 FDEAHN C=C(C)CN1CCC(NC(=O)N2CCC[C@@H](S(C)(=O)=O)CC2)CC1 ZINC000332259654 676738440 /nfs/dbraw/zinc/73/84/40/676738440.db2.gz BTZZGVFRPDOAPM-MRXNPFEDSA-N 0 3 357.520 1.636 50 30 FDEAHN O=C(NC[C@H]1CCCN(Cc2ccc(C#CCO)s2)C1)c1ccnnc1 ZINC000828644158 924919516 /nfs/dbraw/zinc/91/95/16/924919516.db2.gz BVWKDLCMNUXPNS-OAHLLOKOSA-N 0 3 370.478 1.524 50 30 FDEAHN C=CCOc1cccc(C(=O)N2CCN(c3cc(C)nc(N)n3)CC2)c1 ZINC000952961349 960245388 /nfs/dbraw/zinc/24/53/88/960245388.db2.gz IFCDOSLJKVQXJV-UHFFFAOYSA-N 0 3 353.426 1.894 50 30 FDEAHN Cc1oc(-c2nc(C#N)c(NCCN(C)C)o2)cc1S(=O)(=O)N(C)C ZINC000040266999 205064728 /nfs/dbraw/zinc/06/47/28/205064728.db2.gz GEFIJJDTKNLDJW-UHFFFAOYSA-N 0 3 367.431 1.339 50 30 FDEAHN COCCN1CCC[C@@H](C(=O)N2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000097797757 132231091 /nfs/dbraw/zinc/23/10/91/132231091.db2.gz RYQSRCBKAWVGAQ-GOSISDBHSA-N 0 3 356.470 1.565 50 30 FDEAHN C=CCOC(=O)c1sc2[n-]c(CN3CC[NH2+][C@H](C)C3)nc(=O)c2c1C ZINC000036204269 519618835 /nfs/dbraw/zinc/61/88/35/519618835.db2.gz QSMJJHLJLDCXLA-SNVBAGLBSA-N 0 3 362.455 1.430 50 30 FDEAHN C=CCN(C)Cc1cc(OC)ccc1OC[C@@H](O)CN1CCC(O)CC1 ZINC000095499048 525082187 /nfs/dbraw/zinc/08/21/87/525082187.db2.gz AGNQKOXPIKPXTB-SFHVURJKSA-N 0 3 364.486 1.509 50 30 FDEAHN C=CCN1CC[C@]2(CN(c3cc(COC)ncn3)CCN2C)CCC1=O ZINC000091270124 534853596 /nfs/dbraw/zinc/85/35/96/534853596.db2.gz LNOSKPFBGDLZGN-IBGZPJMESA-N 0 3 359.474 1.312 50 30 FDEAHN N#CC(CCc1ccccc1)C(=O)NCCC(=O)NCc1ccccn1 ZINC000242087946 526508825 /nfs/dbraw/zinc/50/88/25/526508825.db2.gz WANIKAGAEXIIHM-KRWDZBQOSA-N 0 3 350.422 1.977 50 30 FDEAHN Cc1cc(C)c(C#N)c(N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN(C)C)n1 ZINC000091452230 132201899 /nfs/dbraw/zinc/20/18/99/132201899.db2.gz YNYLRQSFLBGQQX-MSOLQXFVSA-N 0 3 358.486 1.868 50 30 FDEAHN C=CCNC(=O)[C@@H](C)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000229741273 518913084 /nfs/dbraw/zinc/91/30/84/518913084.db2.gz WYDOSBQXRBASQB-MOPGFXCFSA-N 0 3 371.529 1.606 50 30 FDEAHN CN1CCN(Cc2ccccc2C#N)C[C@@]12CCC(=O)N(CCO)CC2 ZINC000091474783 524710417 /nfs/dbraw/zinc/71/04/17/524710417.db2.gz SSFBDHJWMLVTND-FQEVSTJZSA-N 0 3 356.470 1.049 50 30 FDEAHN C=CCNC(=O)C(C#N)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000095455121 525071722 /nfs/dbraw/zinc/07/17/22/525071722.db2.gz GENOHHPYYMMBFM-OAHLLOKOSA-N 0 3 352.398 1.013 50 30 FDEAHN N#Cc1ccc(NC(=O)c2ccc(CN3CCC[C@H](C(N)=O)C3)cc2)nc1 ZINC000065384332 205343883 /nfs/dbraw/zinc/34/38/83/205343883.db2.gz GVVWSYMYTRRYMT-KRWDZBQOSA-N 0 3 363.421 1.903 50 30 FDEAHN COCCN1CC[C@@]2(CN(Cc3ccc(C#N)cc3)CCN2C)CCC1=O ZINC000107417188 206018742 /nfs/dbraw/zinc/01/87/42/206018742.db2.gz KRDHLUNVPJGYBR-OAQYLSRUSA-N 0 3 370.497 1.703 50 30 FDEAHN COC(CNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12)OC ZINC000012659991 206293597 /nfs/dbraw/zinc/29/35/97/206293597.db2.gz NMLGIVQHCMERBC-BCIVDQTKSA-N 0 3 353.459 1.720 50 30 biogenic FDEAHN C=CCNC(=O)c1cccc(S(=O)(=O)N[C@H](C)CN(CC)CC)c1 ZINC000097166161 525176677 /nfs/dbraw/zinc/17/66/77/525176677.db2.gz RLHMUULHCHBKRF-CQSZACIVSA-N 0 3 353.488 1.611 50 30 FDEAHN C=CCN1CC[C@@H](CNC(=O)c2ccc(-c3cc(N)nc(N)n3)cc2)C1 ZINC000534647166 540394012 /nfs/dbraw/zinc/39/40/12/540394012.db2.gz BOHFQEMGXGUSAY-ZDUSSCGKSA-N 0 3 352.442 1.206 50 30 FDEAHN C=CCOC(=O)c1sc2[n-]c(CN3CC[NH2+][C@@H](C)C3)nc(=O)c2c1C ZINC000036204274 204300020 /nfs/dbraw/zinc/30/00/20/204300020.db2.gz QSMJJHLJLDCXLA-JTQLQIEISA-N 0 3 362.455 1.430 50 30 FDEAHN COCC(=O)N1CCc2nc[nH]c2C12CCN(Cc1c[nH]c(C#N)c1)CC2 ZINC000091595699 524737151 /nfs/dbraw/zinc/73/71/51/524737151.db2.gz GPYICKLBYIMXOJ-UHFFFAOYSA-N 0 3 368.441 1.132 50 30 FDEAHN C=CCN1CC[C@@]2(CN(Cc3ccc(N(C)C)nc3)CCN2C)CCC1=O ZINC000107402213 525886434 /nfs/dbraw/zinc/88/64/34/525886434.db2.gz ZQVPVIBQTJOLTE-OAQYLSRUSA-N 0 3 371.529 1.832 50 30 FDEAHN C=CCN1CC[C@@]2(CN(Cc3cccc4nonc43)CCN2C)CCC1=O ZINC000107419577 525887530 /nfs/dbraw/zinc/88/75/30/525887530.db2.gz YAXMIUPGFLZVAE-HXUWFJFHSA-N 0 3 369.469 1.908 50 30 FDEAHN COC(CNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12)OC ZINC000230063863 537576459 /nfs/dbraw/zinc/57/64/59/537576459.db2.gz QYBZORASFQWCSU-MBLOEGTOSA-N 0 3 353.459 1.722 50 30 FDEAHN O=C(NC[C@H]1CN(Cc2ccccc2)CCCO1)N1CC[C@@](F)(CO)C1 ZINC000328776748 792994118 /nfs/dbraw/zinc/99/41/18/792994118.db2.gz SSAVCCVYGSVWJT-HKUYNNGSSA-N 0 3 365.449 1.598 50 30 FDEAHN CN1CCN(c2ncccc2C#N)C[C@@]12CCC(=O)N(CC1CC1)CC2 ZINC000091602535 132202452 /nfs/dbraw/zinc/20/24/52/132202452.db2.gz LABXAMLIHWGTLQ-FQEVSTJZSA-N 0 3 353.470 1.866 50 30 FDEAHN C=CCOc1ccc(CNCCNC(=O)c2nonc2N)cc1OCC ZINC000008254461 519033646 /nfs/dbraw/zinc/03/36/46/519033646.db2.gz DFNSETBSYLYKEO-UHFFFAOYSA-N 0 3 361.402 1.135 50 30 FDEAHN Cc1c(C#N)c2ccccc2n1CC(=O)N1CCO[C@@]2(C1)CNCCOC2 ZINC000072162584 522189360 /nfs/dbraw/zinc/18/93/60/522189360.db2.gz JBHJUVQKKMRSCB-HXUWFJFHSA-N 0 3 368.437 1.039 50 30 FDEAHN CC(C)(O)CCC(=O)ONCc1ccccc1CN1CCC(O)CC1 ZINC000170600707 525638129 /nfs/dbraw/zinc/63/81/29/525638129.db2.gz MKDYGOBSRNHRKY-UHFFFAOYSA-N 0 3 350.459 1.742 50 30 FDEAHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)c1cnc2[nH]c(=O)[nH]c2c1 ZINC000241774177 537646584 /nfs/dbraw/zinc/64/65/84/537646584.db2.gz RNSKGHVHEIRPDZ-UHFFFAOYSA-N 0 3 364.409 1.327 50 30 FDEAHN C=CCC(=O)N1CC[C@@H](N2CCN(CCc3ccccc3)CC2)[C@H](O)C1 ZINC000020351729 792458456 /nfs/dbraw/zinc/45/84/56/792458456.db2.gz MDLJAIZNCPFLGI-WOJBJXKFSA-N 0 3 357.498 1.385 50 30 FDEAHN C=CCN1CCN(C[C@@]2(O)CCCN(Cc3cccc(OC)c3)C2=O)CC1 ZINC000067920246 208188766 /nfs/dbraw/zinc/18/87/66/208188766.db2.gz ALPNBGMENZKGFN-NRFANRHFSA-N 0 3 373.497 1.352 50 30 FDEAHN N#Cc1cc(F)ccc1CS(=O)(=O)NC1CCN(CC2CC2)CC1 ZINC000253419096 571312849 /nfs/dbraw/zinc/31/28/49/571312849.db2.gz IJDZLNBOUNKIES-UHFFFAOYSA-N 0 3 351.447 1.991 50 30 FDEAHN O=C(NC[C@@H]1CCCN(Cc2ccc(C#CCO)s2)C1)c1ccnnc1 ZINC000828644157 924919923 /nfs/dbraw/zinc/91/99/23/924919923.db2.gz BVWKDLCMNUXPNS-HNNXBMFYSA-N 0 3 370.478 1.524 50 30 FDEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(CCO)CC4)[C@H]3C[C@H]12 ZINC000020410626 518849295 /nfs/dbraw/zinc/84/92/95/518849295.db2.gz OIXWLFJIDUVQFO-TWHPPBISSA-N 0 3 362.514 1.911 50 30 biogenic FDEAHN C=C(C)CN1CCN(CCC(=O)Nc2ccc(Cn3cncn3)cc2)CC1 ZINC000072406234 522236260 /nfs/dbraw/zinc/23/62/60/522236260.db2.gz SYIVKSJTAAUZTN-UHFFFAOYSA-N 0 3 368.485 1.849 50 30 FDEAHN CN(C)CCN1C[C@@]2(CCCN(C(=O)c3ccc(C#N)nc3)C2)CCC1=O ZINC000091770268 524779995 /nfs/dbraw/zinc/77/99/95/524779995.db2.gz IUZUKAKCGJODRC-HXUWFJFHSA-N 0 3 369.469 1.360 50 30 FDEAHN O=C(NC[C@@H]1CN(Cc2ccccc2)CCCO1)N1CC[C@@](F)(CO)C1 ZINC000328776749 792994349 /nfs/dbraw/zinc/99/43/49/792994349.db2.gz SSAVCCVYGSVWJT-MJGOQNOKSA-N 0 3 365.449 1.598 50 30 FDEAHN COCCN1CCC[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)C1 ZINC000097797710 132231182 /nfs/dbraw/zinc/23/11/82/132231182.db2.gz QFIIOTUAZZZACO-GOSISDBHSA-N 0 3 356.470 1.565 50 30 FDEAHN C[C@@H]1CN(C(C)(C)C#CC#CC(C)(C)N2CC[C@H](O)[C@H](C)C2)CC[C@@H]1O ZINC000004753524 518311085 /nfs/dbraw/zinc/31/10/85/518311085.db2.gz CWZZDRLMJRGFCW-ZRNYENFQSA-N 0 3 360.542 1.956 50 30 FDEAHN C=CCNCc1ccc(OC[C@H](O)CN2CCSCC2)c(OC)c1 ZINC000012759257 518631840 /nfs/dbraw/zinc/63/18/40/518631840.db2.gz ABNQESJVJKXMCY-MRXNPFEDSA-N 0 3 352.500 1.759 50 30 FDEAHN N#Cc1ccc(NC(=O)c2ccc(CN3CCC[C@@H](C(N)=O)C3)cc2)nc1 ZINC000065384334 522813130 /nfs/dbraw/zinc/81/31/30/522813130.db2.gz GVVWSYMYTRRYMT-QGZVFWFLSA-N 0 3 363.421 1.903 50 30 FDEAHN COCCN1CC[C@]2(CN(c3cccc(C#N)n3)CCN2C)CCC1=O ZINC000091950641 536879603 /nfs/dbraw/zinc/87/96/03/536879603.db2.gz RVKDXTMHEWKVAX-IBGZPJMESA-N 0 3 357.458 1.103 50 30 FDEAHN C[C@H]1CN(C2CCOCC2)CCN1C(=O)NC[C@H]1CCCn2ccnc21 ZINC000330242324 795693233 /nfs/dbraw/zinc/69/32/33/795693233.db2.gz GDSYHSMRNNSCGM-JKSUJKDBSA-N 0 3 361.490 1.860 50 30 FDEAHN CN(C)C(=O)CN1C[C@H]2CC[C@H](CN2Cc2ccc(C#CCO)cc2)C1 ZINC000091943198 524816900 /nfs/dbraw/zinc/81/69/00/524816900.db2.gz BQTMYPQGRVJQAH-VQTJNVASSA-N 0 3 355.482 1.015 50 30 FDEAHN COc1cccc([C@H](CNc2ccc(C#N)cc2S(N)(=O)=O)N(C)C)c1 ZINC000170601968 525638153 /nfs/dbraw/zinc/63/81/53/525638153.db2.gz ORANSHMMEWAJKV-KRWDZBQOSA-N 0 3 374.466 1.929 50 30 FDEAHN N#Cc1ccc(C[N@@H+]2CCc3nc(N4CCOCC4)[n-]c(=O)c3CC2)cc1 ZINC000169749141 864482669 /nfs/dbraw/zinc/48/26/69/864482669.db2.gz IFQZUAQIENFQEY-UHFFFAOYSA-N 0 3 365.437 1.079 50 30 FDEAHN N#Cc1ccc(C[N@H+]2CCc3nc(N4CCOCC4)[n-]c(=O)c3CC2)cc1 ZINC000169749141 864482678 /nfs/dbraw/zinc/48/26/78/864482678.db2.gz IFQZUAQIENFQEY-UHFFFAOYSA-N 0 3 365.437 1.079 50 30 FDEAHN C=CCc1c(C)nc(N)nc1N1CCN(c2ncnc3[nH]cnc32)CC1 ZINC000095368785 132304448 /nfs/dbraw/zinc/30/44/48/132304448.db2.gz JZIBFFNHFHDTMC-UHFFFAOYSA-N 0 3 351.418 1.089 50 30 FDEAHN COC(CNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@H]12)OC ZINC000012884841 518640395 /nfs/dbraw/zinc/64/03/95/518640395.db2.gz QYBZORASFQWCSU-DFOVFBODSA-N 0 3 353.459 1.722 50 30 biogenic FDEAHN COc1nccc(N2CCC[C@]3(CCC(=O)N(CCN(C)C)C3)C2)c1C#N ZINC000072470582 537146066 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