smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](NC(=O)Cn1c2ccccc2c2c1CCN(C(C)C)C2)c1c(C)noc1C ZINC000436022115 861313377 /nfs/dbraw/zinc/31/33/77/861313377.db2.gz ALWCBNMKOHIULF-HXUWFJFHSA-N 0 1 408.546 4.280 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N2CCc3cccc(F)c3C2)C1 ZINC000436029814 861322603 /nfs/dbraw/zinc/32/26/03/861322603.db2.gz GSFFVMGYGGTDLY-UHFFFAOYSA-N 0 1 405.517 4.132 20 10 HICDMN COc1ccc(OC)c(NC(=O)[C@H](C)N(C)Cc2ccc(N3CCCCC3)cc2)c1 ZINC000016386683 846163408 /nfs/dbraw/zinc/16/34/08/846163408.db2.gz FDZRVKYDAKKSNA-SFHVURJKSA-N 0 1 411.546 4.153 20 10 HICDMN C[C@H](c1nc2ccccc2s1)N1CCN(Cc2c(O)ccc3ccncc32)CC1 ZINC000021995822 846518669 /nfs/dbraw/zinc/51/86/69/846518669.db2.gz IMKJXOSXQCWOMG-MRXNPFEDSA-N 0 1 404.539 4.429 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2Cc2nc(-c3ccc(O)cc3F)no2)C1 ZINC000436881970 862059028 /nfs/dbraw/zinc/05/90/28/862059028.db2.gz ZJVXDVQQMILTOA-UHFFFAOYSA-N 0 1 406.461 4.351 20 10 HICDMN COc1ccc(N2CCCN(CC(=O)N(C)[C@@H](C)c3ccc(Cl)cc3)CC2)cc1 ZINC000097494675 852619322 /nfs/dbraw/zinc/61/93/22/852619322.db2.gz SBGAGAOBFWTRJN-SFHVURJKSA-N 0 1 415.965 4.080 20 10 HICDMN COc1ccc(-n2c(C)cc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)c2C)cc1 ZINC000302642201 854596877 /nfs/dbraw/zinc/59/68/77/854596877.db2.gz RLEZJRVYTRMLAA-UHFFFAOYSA-N 0 1 418.541 4.107 20 10 HICDMN COc1ccc(-c2csc(NS(=O)(=O)c3ccc4c(c3)CCO4)n2)cc1Cl ZINC000302791866 854634528 /nfs/dbraw/zinc/63/45/28/854634528.db2.gz ITEFCGXXOQZKDV-UHFFFAOYSA-N 0 1 422.915 4.208 20 10 HICDMN CC(=O)N(C)c1cccc(NC(=O)Cn2c3ccccc3c3c2CCN(C(C)C)C3)c1 ZINC000435815376 861080914 /nfs/dbraw/zinc/08/09/14/861080914.db2.gz DXZMHKNJJQCCGC-UHFFFAOYSA-N 0 1 418.541 4.029 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N2CCc3ccc(F)cc3C2)C1 ZINC000435919233 861178973 /nfs/dbraw/zinc/17/89/73/861178973.db2.gz ZLWWLQLMXZVQKV-UHFFFAOYSA-N 0 1 405.517 4.132 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N2CCC[C@@H]2c2ccncc2)C1 ZINC000443913887 868449146 /nfs/dbraw/zinc/44/91/46/868449146.db2.gz QOYPNFGOBSQPIT-JOCHJYFZSA-N 0 1 402.542 4.167 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)Nc2nccc(-c3ccco3)n2)C1 ZINC000464455097 877674548 /nfs/dbraw/zinc/67/45/48/877674548.db2.gz BBFHFIPSWPTIHP-UHFFFAOYSA-N 0 1 415.497 4.097 20 10 HICDMN Cc1cc(C2CC2)nc(NC(=O)Cn2c3ccccc3c3c2CCN(C(C)C)C3)n1 ZINC000464595639 877822681 /nfs/dbraw/zinc/82/26/81/877822681.db2.gz IZGZQBNIWNSVKX-UHFFFAOYSA-N 0 1 403.530 4.022 20 10 HICDMN Cc1c2ccccc2n(C)c1CNC(=O)N1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1 ZINC000472222120 887024650 /nfs/dbraw/zinc/02/46/50/887024650.db2.gz MHEXYWBLLBYBME-AWEZNQCLSA-N 0 1 419.451 4.318 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N2CCC=C(c3ccco3)C2)C1 ZINC000557074398 943013725 /nfs/dbraw/zinc/01/37/25/943013725.db2.gz MFKKJTLLLFBNEW-UHFFFAOYSA-N 0 1 403.526 4.317 20 10 HICDMN Cc1noc(C)c1C(C)(C)NC(=O)Cn1c2ccccc2c2c1CCN(C(C)C)C2 ZINC000557775357 943287607 /nfs/dbraw/zinc/28/76/07/943287607.db2.gz NLDDXEZWRPKJRE-UHFFFAOYSA-N 0 1 408.546 4.064 20 10 HICDMN CC(C)n1cc([C@H](C)NC(=O)Cn2c3ccccc3c3c2CCN(C(C)C)C3)cn1 ZINC000570029407 947078144 /nfs/dbraw/zinc/07/81/44/947078144.db2.gz DCMYGYDIAHUCKK-SFHVURJKSA-N 0 1 407.562 4.063 20 10 HICDMN Cc1cccc2c1OCC[C@H]2NC(=O)Cn1c2ccccc2c2c1CCN(C(C)C)C2 ZINC000435997958 861283615 /nfs/dbraw/zinc/28/36/15/861283615.db2.gz UVJHCCCFTHFPPL-JOCHJYFZSA-N 0 1 417.553 4.356 20 10 HICDMN COc1ccc(N2CCCN([C@@H](C)c3nc(-c4ccc(C)c(F)c4)no3)CC2)cc1 ZINC000108088772 852822215 /nfs/dbraw/zinc/82/22/15/852822215.db2.gz NXZBSUFUTDCLLW-KRWDZBQOSA-N 0 1 410.493 4.466 20 10 HICDMN Cc1cc(NS(=O)(=O)c2cc(Br)ccc2Br)ccc1O ZINC000148628699 853610656 /nfs/dbraw/zinc/61/06/56/853610656.db2.gz LNXOAJVDZCMBFQ-UHFFFAOYSA-N 0 1 421.110 4.026 20 10 HICDMN C[C@H](c1ccccc1)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccc1O ZINC000216481090 853854323 /nfs/dbraw/zinc/85/43/23/853854323.db2.gz VGRCQROCKRIMBB-GOSISDBHSA-N 0 1 418.493 4.365 20 10 HICDMN CC[C@H](NC(=O)Cn1c2ccccc2c2c1CCN(C(C)C)C2)c1c(C)nn(C)c1C ZINC000435823952 861088102 /nfs/dbraw/zinc/08/81/02/861088102.db2.gz BUUMNDRDFRZBQD-NRFANRHFSA-N 0 1 421.589 4.026 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N2CCC[C@H](C(F)(F)F)C2)C1 ZINC000467862111 881715262 /nfs/dbraw/zinc/71/52/62/881715262.db2.gz GHNPZNOLFGEQLG-INIZCTEOSA-N 0 1 407.480 4.209 20 10 HICDMN Cc1cc([C@H]2CCCN2C(=O)Cn2c3ccccc3c3c2CCN(C(C)C)C3)on1 ZINC000444033499 868567046 /nfs/dbraw/zinc/56/70/46/868567046.db2.gz SCXCDJFZLSPNGD-JOCHJYFZSA-N 0 1 406.530 4.068 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N(C)[C@@H](C)c2cccc(O)c2)C1 ZINC000444296297 868726384 /nfs/dbraw/zinc/72/63/84/868726384.db2.gz QBEAFJIRYBCLHY-SFHVURJKSA-N 0 1 405.542 4.333 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)Nc2ccccc2-c2cn[nH]c2)C1 ZINC000444367292 868793728 /nfs/dbraw/zinc/79/37/28/868793728.db2.gz SWCXAIXDBFGPJQ-UHFFFAOYSA-N 0 1 413.525 4.437 20 10 HICDMN CCCc1nc(-c2noc(Cn3c4ccccc4c4c3CCN(C(C)C)C4)n2)co1 ZINC000573827584 948304725 /nfs/dbraw/zinc/30/47/25/948304725.db2.gz OQQIHZRHDWTGKE-UHFFFAOYSA-N 0 1 405.502 4.447 20 10 HICDMN CC[C@H](NC(=O)Cn1c2ccccc2c2c1CCN(C(C)C)C2)c1c(C)noc1C ZINC000436022114 861314589 /nfs/dbraw/zinc/31/45/89/861314589.db2.gz ALWCBNMKOHIULF-FQEVSTJZSA-N 0 1 408.546 4.280 20 10 HICDMN C[C@@H](C(=O)Nc1ccc(C(C)(C)C)cc1)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000011193288 845764789 /nfs/dbraw/zinc/76/47/89/845764789.db2.gz DBQGLBISJVDEOT-IBGZPJMESA-N 0 1 409.574 4.280 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)Nc2cccc(-n3ccnc3)c2)C1 ZINC000435556837 860876194 /nfs/dbraw/zinc/87/61/94/860876194.db2.gz GBFKMRYCMCJIAF-UHFFFAOYSA-N 0 1 413.525 4.232 20 10 HICDMN CCSc1nnc(NC(=O)Cn2c3ccccc3c3c2CCN(C(C)C)C3)s1 ZINC000435644128 860930060 /nfs/dbraw/zinc/93/00/60/860930060.db2.gz IBXKFDMMCZCLHU-UHFFFAOYSA-N 0 1 415.588 4.010 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N(C)Cc2cc(Cl)cn2C)C1 ZINC000435829219 861094098 /nfs/dbraw/zinc/09/40/98/861094098.db2.gz VTGRGUJUBYBPIY-UHFFFAOYSA-N 0 1 412.965 4.058 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N[C@@H](c2cnn(C)c2)C(C)(C)C)C1 ZINC000435862662 861122870 /nfs/dbraw/zinc/12/28/70/861122870.db2.gz PENGDBWYWOSYPD-DEOSSOPVSA-N 0 1 421.589 4.045 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N2CCC[C@@H]2c2cccn2C)C1 ZINC000443918956 868455266 /nfs/dbraw/zinc/45/52/66/868455266.db2.gz WWHHIWAWCLGXGS-XMMPIXPASA-N 0 1 404.558 4.110 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N[C@@H](C)CC(=O)c2cccs2)C1 ZINC000444342483 868772679 /nfs/dbraw/zinc/77/26/79/868772679.db2.gz XHFIBDBJGWIRDG-KRWDZBQOSA-N 0 1 423.582 4.247 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N2CC[C@@H](C(F)(F)F)[C@H]2C)C1 ZINC000470632453 885057491 /nfs/dbraw/zinc/05/74/91/885057491.db2.gz BPNYZONVBZNQKH-CRAIPNDOSA-N 0 1 407.480 4.207 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)Nc2cc(F)cc(F)c2F)C1 ZINC000554059573 942027321 /nfs/dbraw/zinc/02/73/21/942027321.db2.gz NJXWHBKAMRWIFJ-UHFFFAOYSA-N 0 1 401.432 4.464 20 10 HICDMN COc1cc(-c2noc(Cn3c4ccccc4c4c3CCN(C(C)C)C4)n2)cc(C)n1 ZINC000565565239 945849699 /nfs/dbraw/zinc/84/96/99/945849699.db2.gz MDTPLETYCSWRRY-UHFFFAOYSA-N 0 1 417.513 4.218 20 10 HICDMN CCC[C@H](NC(=O)[C@@H](C)N(C)Cc1ccc(N2CCOCC2)cc1)c1ccccc1 ZINC000015571930 846065162 /nfs/dbraw/zinc/06/51/62/846065162.db2.gz WKKDVQJXFZJUGK-YKSBVNFPSA-N 0 1 409.574 4.001 20 10 HICDMN C[C@@H](c1nc2ccccc2s1)N1CCN(Cc2c(O)ccc3ccncc32)CC1 ZINC000021995826 846518578 /nfs/dbraw/zinc/51/85/78/846518578.db2.gz IMKJXOSXQCWOMG-INIZCTEOSA-N 0 1 404.539 4.429 20 10 HICDMN COc1ccc(-c2nc(CN3CCN(Cc4cc(C)c(C)cc4O)CC3)cs2)cc1 ZINC000025150460 846933603 /nfs/dbraw/zinc/93/36/03/846933603.db2.gz BFKMANFCOHUDKZ-UHFFFAOYSA-N 0 1 423.582 4.459 20 10 HICDMN C[C@@H](c1ccccc1)N(CC(=O)NCc1ccc2c(c1)OCO2)Cc1ccccc1O ZINC000216486983 853854292 /nfs/dbraw/zinc/85/42/92/853854292.db2.gz WLKMVIXHVXJPIK-SFHVURJKSA-N 0 1 418.493 4.001 20 10 HICDMN CCOc1ccc(O)c(CN[C@H](c2ccccc2)c2cccc(S(C)(=O)=O)c2)c1 ZINC000237092397 853963256 /nfs/dbraw/zinc/96/32/56/853963256.db2.gz DZGKZVQJEPTZNT-HSZRJFAPSA-N 0 1 411.523 4.074 20 10 HICDMN O=C(c1cc(S(=O)(=O)Nc2ccc(N=Nc3ccccc3)cc2)c[nH]1)N1CCCC1 ZINC000255849436 854217782 /nfs/dbraw/zinc/21/77/82/854217782.db2.gz ZZBLGDZHKVVPJD-UHFFFAOYSA-N 0 1 423.498 4.467 20 10 HICDMN CCN(CC)[C@H](CNC(=O)c1ccc2c(c1)c(C)c(C)n2CCOC)c1ccco1 ZINC000303130795 854775656 /nfs/dbraw/zinc/77/56/56/854775656.db2.gz BFCXOHFJSBYRGH-JOCHJYFZSA-N 0 1 411.546 4.310 20 10 HICDMN COCCn1c(C)c(C)c2cc(C(=O)NC[C@H](c3ccc(C)o3)N3CCCC3)ccc21 ZINC000303211185 854818634 /nfs/dbraw/zinc/81/86/34/854818634.db2.gz RLTJLVQJBYQIND-HSZRJFAPSA-N 0 1 423.557 4.373 20 10 HICDMN CCN1CCN(c2ccc(CNC(=O)c3ccc(Cl)cc3Cl)cc2F)CC1 ZINC000303283607 854850887 /nfs/dbraw/zinc/85/08/87/854850887.db2.gz JHPLVWWQYWRJFN-UHFFFAOYSA-N 0 1 410.320 4.204 20 10 HICDMN CCN1CCN(c2ccc(CNC(=O)N[C@@H](C)c3cccc(C)c3C)cc2F)CC1 ZINC000303680459 855128982 /nfs/dbraw/zinc/12/89/82/855128982.db2.gz KCNAUATWJZAYJW-IBGZPJMESA-N 0 1 412.553 4.145 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N[C@H]2CCOc3c(F)cccc32)C1 ZINC000435515717 860834080 /nfs/dbraw/zinc/83/40/80/860834080.db2.gz IJKIYBWDIJPILW-NRFANRHFSA-N 0 1 421.516 4.187 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)Nc2ccc(-n3ccnc3)cc2)C1 ZINC000435642760 860931235 /nfs/dbraw/zinc/93/12/35/860931235.db2.gz XTIVMVSXQZYFOC-UHFFFAOYSA-N 0 1 413.525 4.232 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)Nc2nnc(-c3ccco3)s2)C1 ZINC000435662572 860942267 /nfs/dbraw/zinc/94/22/67/860942267.db2.gz KUEHIHXHPYIBHX-UHFFFAOYSA-N 0 1 421.526 4.158 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)NC[C@@H]2[C@@H]3Cc4ccccc4[C@H]23)C1 ZINC000435905915 861165362 /nfs/dbraw/zinc/16/53/62/861165362.db2.gz CZHXGEUQGIXEEO-XXAUWVGASA-N 0 1 413.565 4.110 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N[C@H]2CCOC3(CCCCC3)C2)C1 ZINC000435915434 861175716 /nfs/dbraw/zinc/17/57/16/861175716.db2.gz QUOFQGWRRWHGHO-FQEVSTJZSA-N 0 1 423.601 4.406 20 10 HICDMN CCOCCC1(CNC(=O)Cn2c3ccccc3c3c2CCN(C(C)C)C3)CCC1 ZINC000435922802 861181682 /nfs/dbraw/zinc/18/16/82/861181682.db2.gz QAVKWFZZQKRDCY-UHFFFAOYSA-N 0 1 411.590 4.121 20 10 HICDMN COCCn1c(C)c(C)c2cc(C(=O)Nc3ccc(-c4nnc[nH]4)cc3F)ccc21 ZINC000468197860 882076999 /nfs/dbraw/zinc/07/69/99/882076999.db2.gz ZKXAFKDWEDGUGT-UHFFFAOYSA-N 0 1 407.449 4.081 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)Nc2cccc(-c3cc[nH]n3)c2)C1 ZINC000443946206 868482693 /nfs/dbraw/zinc/48/26/93/868482693.db2.gz ICQNBYABBMUSOQ-UHFFFAOYSA-N 0 1 413.525 4.437 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)NCc2cnc3ccccc3c2)C1 ZINC000443994532 868516093 /nfs/dbraw/zinc/51/60/93/868516093.db2.gz DPGZMTGRBYXNRY-UHFFFAOYSA-N 0 1 412.537 4.272 20 10 HICDMN Cc1c2ccc(NC(=O)Cn3c4ccccc4c4c3CCN(C(C)C)C4)cc2nn1C ZINC000485449803 900744471 /nfs/dbraw/zinc/74/44/71/900744471.db2.gz KCNCDIMMILHUEE-UHFFFAOYSA-N 0 1 415.541 4.242 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2Cc2nc(COc3ccccc3)no2)C1 ZINC000576025842 948813033 /nfs/dbraw/zinc/81/30/33/948813033.db2.gz WVBMWZRDFARNSP-UHFFFAOYSA-N 0 1 402.498 4.418 20 10 HICDMN O=C1CCCN1C[C@H](NCc1ccc2c(c1)CCO2)c1cccc(C(F)(F)F)c1 ZINC000054175242 849821380 /nfs/dbraw/zinc/82/13/80/849821380.db2.gz DVRFPMFCMXTEEO-IBGZPJMESA-N 0 1 404.432 4.094 20 10 HICDMN CCOc1ccc(-c2csc(NS(=O)(=O)c3ccc(OCC)cc3)n2)cc1 ZINC000195537173 853672399 /nfs/dbraw/zinc/67/23/99/853672399.db2.gz MPNNJTSBDUIATN-UHFFFAOYSA-N 0 1 404.513 4.408 20 10 HICDMN CN(C)c1ccc(CN[C@@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000237131628 853969844 /nfs/dbraw/zinc/96/98/44/853969844.db2.gz OXXJQCHCRHUEDU-FQEVSTJZSA-N 0 1 405.464 4.225 20 10 HICDMN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)NC[C@H](c1ccco1)N1CCCC1 ZINC000302902123 854673334 /nfs/dbraw/zinc/67/33/34/854673334.db2.gz SEUWKDBNENKCDE-JOCHJYFZSA-N 0 1 410.562 4.248 20 10 HICDMN CC[C@H]([NH2+][C@@H](C)[C@H](C)NC(=O)OC(C)(C)C)c1cc(Br)ccc1[O-] ZINC000381411560 855430526 /nfs/dbraw/zinc/43/05/26/855430526.db2.gz XZIOPTKZMMJERN-HUBLWGQQSA-N 0 1 401.345 4.497 20 10 HICDMN COCCOc1cccc(NC(=O)Cn2c3ccccc3c3c2CCN(C(C)C)C3)c1 ZINC000435555360 860874216 /nfs/dbraw/zinc/87/42/16/860874216.db2.gz FMGYJSHBUWRBNF-UHFFFAOYSA-N 0 1 421.541 4.072 20 10 HICDMN CC[C@@H](NC(=O)Cn1c2ccccc2c2c1CCN(C(C)C)C2)c1c(C)nn(C)c1C ZINC000435823953 861088680 /nfs/dbraw/zinc/08/86/80/861088680.db2.gz BUUMNDRDFRZBQD-OAQYLSRUSA-N 0 1 421.589 4.026 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)NC[C@@H]2CCOc3ccccc32)C1 ZINC000435875627 861134796 /nfs/dbraw/zinc/13/47/96/861134796.db2.gz DMLKXVVJYKFWJR-IBGZPJMESA-N 0 1 417.553 4.090 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)NCc2ccn(C3CCCC3)n2)C1 ZINC000435905462 861166284 /nfs/dbraw/zinc/16/62/84/861166284.db2.gz FTDCMDQTCNQRAS-UHFFFAOYSA-N 0 1 419.573 4.036 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N[C@@H](C)[C@@H]2COc3ccccc32)C1 ZINC000435913419 861176156 /nfs/dbraw/zinc/17/61/56/861176156.db2.gz AUPAVEYBEPSCRY-AVRDEDQJSA-N 0 1 417.553 4.089 20 10 HICDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)NCc2nccc3ccccc32)C1 ZINC000443909638 868445334 /nfs/dbraw/zinc/44/53/34/868445334.db2.gz RLAPTGDUENXDBK-UHFFFAOYSA-N 0 1 412.537 4.272 20 10 HICDMN CCc1c(NC(=O)C2=S=C(C)C(c3ccc(F)cc3)=C2)[nH]nc1-c1ccncc1 ZINC000445785439 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