smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(O)c(C[NH2+][C@H]2CON(C(=O)OC(C)(C)C)C2)c1 ZINC000722503073 778744981 /nfs/dbraw/zinc/74/49/81/778744981.db2.gz QZSQNWQUNNGMSK-GFCCVEGCSA-N 1 0 324.377 2.041 10 10 DECERO COc1cccc(C[NH2+]CC2CN(C(=O)OC(C)(C)C)C2)c1O ZINC000397871166 790228727 /nfs/dbraw/zinc/22/87/27/790228727.db2.gz ITNDLMPKYQDUII-UHFFFAOYSA-N 1 0 322.405 2.357 10 10 DECERO C[C@@H](NC[C@@H](O)C[NH+]1CCCCC1)c1ccc(N(C)C)cc1 ZINC000151272129 402027013 /nfs/dbraw/zinc/02/70/13/402027013.db2.gz IAQCFJWQBXXEGQ-CRAIPNDOSA-N 1 0 305.466 2.250 10 10 DECERO C[C@H]([NH2+]Cc1ccnn1C)c1ccc(N2CCOCC2)c(F)c1 ZINC000152184424 402080503 /nfs/dbraw/zinc/08/05/03/402080503.db2.gz RXBJYKCGDAIQLB-ZDUSSCGKSA-N 1 0 318.396 2.247 10 10 DECERO Oc1cc2c(cc1C[N@@H+]1CC[C@H](Oc3cccnc3)C1)OCO2 ZINC000124412459 402178466 /nfs/dbraw/zinc/17/84/66/402178466.db2.gz FIEVRQXHOHMUAA-AWEZNQCLSA-N 1 0 314.341 2.169 10 10 DECERO CCc1nc2n(n1)C[C@@H]([NH2+][C@H](C)c1cc(OC)ccc1O)CC2 ZINC000185995342 402396246 /nfs/dbraw/zinc/39/62/46/402396246.db2.gz LNLPIHCTHABEQM-NEPJUHHUSA-N 1 0 316.405 2.220 10 10 DECERO CC(=O)c1cc(F)cc(CN2CCC[C@H](n3cncn3)C2)c1O ZINC000175641281 402823464 /nfs/dbraw/zinc/82/34/64/402823464.db2.gz JNNCGOSFQVRAQY-AWEZNQCLSA-N 1 0 318.352 2.163 10 10 DECERO C[N@@H+]1CCCC[C@H]1CN1CCN(Cc2cc(F)ccc2O)CC1 ZINC000180088525 523797984 /nfs/dbraw/zinc/79/79/84/523797984.db2.gz ACAIZRFHNCIMAR-KRWDZBQOSA-N 1 0 321.440 2.133 10 10 DECERO C[C@@H]1C[C@@H](N(C)C(=O)/C=C/c2ccc(O)c(O)c2)CC[N@@H+]1C ZINC000181118459 525243694 /nfs/dbraw/zinc/24/36/94/525243694.db2.gz DBPFASWTNHEQDG-FROLJDDGSA-N 1 0 304.390 2.052 10 10 DECERO Cc1cnn(C[C@@H]2C[N@H+](Cc3cccc(C)c3O)CCO2)c1 ZINC000180129323 526264654 /nfs/dbraw/zinc/26/46/54/526264654.db2.gz QYQLVLYSIXARFJ-INIZCTEOSA-N 1 0 301.390 2.107 10 10 DECERO COc1cc(Cl)cc(C[NH2+]CC[C@H](C)[S@](C)=O)c1O ZINC000169094231 646603355 /nfs/dbraw/zinc/60/33/55/646603355.db2.gz BJEVZXHIRVVJAP-ZRNGKTOUSA-N 1 0 305.827 2.301 10 10 DECERO COC(=O)/C=C/c1ccc(N(C)CCC[NH+](C)C)c([N+](=O)[O-])c1 ZINC000180108658 648460253 /nfs/dbraw/zinc/46/02/53/648460253.db2.gz GISZPMJZSRLSIG-VQHVLOKHSA-N 1 0 321.377 2.169 10 10 DECERO COc1cc(C[N@@H+]2CC[C@@](O)(C(F)(F)F)C2)c(O)cc1C ZINC000191432556 684428156 /nfs/dbraw/zinc/42/81/56/684428156.db2.gz ZSQGOZCOEJQUEQ-ZDUSSCGKSA-N 1 0 305.296 2.208 10 10 DECERO CN(C)c1noc([C@@H]2CCC[N@H+](Cc3ccccc3O)C2)n1 ZINC000194936266 529818902 /nfs/dbraw/zinc/81/89/02/529818902.db2.gz KDOIDBPQKRVLHH-CYBMUJFWSA-N 1 0 302.378 2.221 10 10 DECERO CCc1nc2n(n1)C[C@H]([NH2+][C@@H](C)c1cc(OC)ccc1O)CC2 ZINC000185995292 402396101 /nfs/dbraw/zinc/39/61/01/402396101.db2.gz LNLPIHCTHABEQM-NWDGAFQWSA-N 1 0 316.405 2.220 10 10 DECERO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1Cc1cc2c(cc1O)OCO2 ZINC000184056614 402814717 /nfs/dbraw/zinc/81/47/17/402814717.db2.gz LUKQWYOTTJPJIS-ZIAGYGMSSA-N 1 0 304.390 2.180 10 10 DECERO CCOCCN1CC[N@H+](Cc2cc(OC)ccc2O)C[C@H]1CC ZINC000180087787 519921793 /nfs/dbraw/zinc/92/17/93/519921793.db2.gz JKVCHJKITZOMFB-MRXNPFEDSA-N 1 0 322.449 2.334 10 10 DECERO CC[C@]1(CO)CCC[N@@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000191958209 625551958 /nfs/dbraw/zinc/55/19/58/625551958.db2.gz IXFFOTBZOUVPJC-GOSISDBHSA-N 1 0 304.434 2.260 10 10 DECERO Cc1nn(C)cc1C[NH2+]Cc1cc(Br)ccc1O ZINC000235820701 632926654 /nfs/dbraw/zinc/92/66/54/632926654.db2.gz GSVLYGGFTPYVHV-UHFFFAOYSA-N 1 0 310.195 2.486 10 10 DECERO CC(=O)c1cc(Cl)cc(C[N@@H+]2CCCC[C@H]2CC(N)=O)c1O ZINC000750045048 638706457 /nfs/dbraw/zinc/70/64/57/638706457.db2.gz SHMIHHJJDAYXCP-ZDUSSCGKSA-N 1 0 324.808 2.478 10 10 DECERO COc1cccc(O)c1C[NH2+]C[C@@H]1CCC2(CCOCC2)[C@@H]1O ZINC000801734725 645435837 /nfs/dbraw/zinc/43/58/37/645435837.db2.gz JUDGGQJMJVJKSS-SUMWQHHRSA-N 1 0 321.417 2.058 10 10 DECERO CC[C@H]1C[N@H+](Cc2cc(C)cc(OC)c2O)CCN1CCOC ZINC000164343112 646435805 /nfs/dbraw/zinc/43/58/05/646435805.db2.gz NNOYIWDUBLVVTA-INIZCTEOSA-N 1 0 322.449 2.252 10 10 DECERO Oc1ccc(Br)cc1C[NH2+]C[C@H]1CCC[C@@H]1O ZINC000230702440 646744761 /nfs/dbraw/zinc/74/47/61/646744761.db2.gz RZILEDSJANPKCT-SKDRFNHKSA-N 1 0 300.196 2.405 10 10 DECERO COCC[C@@H](COC)[NH2+]Cc1cc(Cl)cc(OC)c1O ZINC000380685636 685398175 /nfs/dbraw/zinc/39/81/75/685398175.db2.gz DJQJLHDFPJQMAP-LBPRGKRZSA-N 1 0 303.786 2.195 10 10 DECERO C[C@@H](O)C[NH+]1CCN(Cc2ccc(N3CCCCC3)cc2)CC1 ZINC000188733867 684361915 /nfs/dbraw/zinc/36/19/15/684361915.db2.gz NZQXUKZRVBLYME-QGZVFWFLSA-N 1 0 317.477 2.175 10 10 DECERO CCOCCN1CC[N@H+](Cc2cccc(OCC)c2O)C[C@H]1C ZINC000245764178 685117842 /nfs/dbraw/zinc/11/78/42/685117842.db2.gz QKQASLOIRUIZTG-OAHLLOKOSA-N 1 0 322.449 2.334 10 10 DECERO CCC[NH+]1CCC(CNC(=O)/C=C\c2ccc(O)c(O)c2)CC1 ZINC000588406158 777082425 /nfs/dbraw/zinc/08/24/25/777082425.db2.gz DIKGRCOLAIMLDF-XQRVVYSFSA-N 1 0 318.417 2.349 10 10 DECERO Oc1cc(Br)ccc1C[NH2+]CC[C@H](O)C(F)F ZINC000716774637 793006305 /nfs/dbraw/zinc/00/63/05/793006305.db2.gz NADHZZSUMFHIJZ-VIFPVBQESA-N 1 0 310.138 2.260 10 10 DECERO CN(C)c1ccc(C[NH2+]C[C@@H]2CCC3(CCOCC3)[C@H]2O)cc1 ZINC000374704935 529782297 /nfs/dbraw/zinc/78/22/97/529782297.db2.gz WXRSTHWVQCUVGP-WMZOPIPTSA-N 1 0 318.461 2.410 10 10 DECERO C[C@@H]([NH2+]Cc1ccnn1C)c1ccc(N2CCOCC2)c(F)c1 ZINC000152184521 402080272 /nfs/dbraw/zinc/08/02/72/402080272.db2.gz RXBJYKCGDAIQLB-CYBMUJFWSA-N 1 0 318.396 2.247 10 10 DECERO COc1ccc(O)c([C@H](C)[NH2+]CCNC(=O)c2ccccc2)c1 ZINC000185203111 402334222 /nfs/dbraw/zinc/33/42/22/402334222.db2.gz MSDOGJKMULWZCE-ZDUSSCGKSA-N 1 0 314.385 2.481 10 10 DECERO C[C@H]([NH2+]C[C@@H]1CN(C)CCO1)c1cc2c(cc1O)CCCC2 ZINC000185974068 402394084 /nfs/dbraw/zinc/39/40/84/402394084.db2.gz DASHRNVXVXUQSK-XJKSGUPXSA-N 1 0 304.434 2.252 10 10 DECERO C[NH+](C)[C@H]1CCN(C(=O)NCc2ccc(N3CCCC3)cc2)C1 ZINC000170830847 402530382 /nfs/dbraw/zinc/53/03/82/402530382.db2.gz OAQGJHNJUCTNKO-KRWDZBQOSA-N 1 0 316.449 2.132 10 10 DECERO CCN(CC)c1ccc(CNC(=O)N2CC[C@@H]([NH+](C)C)C2)cc1 ZINC000170832171 402530722 /nfs/dbraw/zinc/53/07/22/402530722.db2.gz NHWFVHUJVGOPAV-QGZVFWFLSA-N 1 0 318.465 2.378 10 10 DECERO C[C@H]1COCC[C@@H]1[NH2+]Cc1ccc(N2CCOCC2)c(F)c1 ZINC000191753545 402690438 /nfs/dbraw/zinc/69/04/38/402690438.db2.gz OCUNSTAMUDOFPU-BBRMVZONSA-N 1 0 308.397 2.177 10 10 DECERO Cn1cc([C@H]2OCCC[C@@H]2[NH2+]Cc2ccc3c(c2)CCO3)cn1 ZINC000275400060 403102304 /nfs/dbraw/zinc/10/23/04/403102304.db2.gz CLTMDFDAZIXEDQ-FUHWJXTLSA-N 1 0 313.401 2.365 10 10 DECERO CCC[C@H](C(=O)NCc1ccc2c(c1)CCCN2C)[NH+](C)C ZINC000162505161 520982693 /nfs/dbraw/zinc/98/26/93/520982693.db2.gz LNQDTZQWCAYRBN-QGZVFWFLSA-N 1 0 303.450 2.416 10 10 DECERO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)/C=C/c1ccc(O)c(O)c1 ZINC000181143795 523477956 /nfs/dbraw/zinc/47/79/56/523477956.db2.gz NFZXUGJUTWHJGI-OCESRQBRSA-N 1 0 316.401 2.196 10 10 DECERO Cc1cc(C)n(C[C@H]2C[N@H+](Cc3cccc(C)c3O)CCO2)n1 ZINC000180130433 524535792 /nfs/dbraw/zinc/53/57/92/524535792.db2.gz OXTDTXPPXGCGGD-QGZVFWFLSA-N 1 0 315.417 2.415 10 10 DECERO Oc1ccccc1C[NH+]1CCN(Cc2nccn2C(F)F)CC1 ZINC000179564554 625803486 /nfs/dbraw/zinc/80/34/86/625803486.db2.gz WWTHRXYMDPYSNX-UHFFFAOYSA-N 1 0 322.359 2.302 10 10 DECERO COc1cccc(O)c1C[NH2+]C[C@@H]1CCC2(CCOCC2)[C@H]1O ZINC000801734724 645435852 /nfs/dbraw/zinc/43/58/52/645435852.db2.gz JUDGGQJMJVJKSS-GUYCJALGSA-N 1 0 321.417 2.058 10 10 DECERO CCOCCN1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1 ZINC000171890223 646717006 /nfs/dbraw/zinc/71/70/06/646717006.db2.gz ZBPJLXOJTYWUKV-UHFFFAOYSA-N 1 0 304.434 2.035 10 10 DECERO CCOCCN1CC[N@H+](Cc2cc(OCC)ccc2O)C[C@@H]1C ZINC000120898746 684102202 /nfs/dbraw/zinc/10/22/02/684102202.db2.gz ZQIALEIOYQQMAR-HNNXBMFYSA-N 1 0 322.449 2.334 10 10 DECERO CC[C@@H]1CN(Cc2ccc(N(C)C)cc2)CC[N@@H+]1CCOC ZINC000120907854 684102971 /nfs/dbraw/zinc/10/29/71/684102971.db2.gz DPONXDYKQDFAJD-QGZVFWFLSA-N 1 0 305.466 2.295 10 10 DECERO CC[N@@H+]1CCC[C@H](NC(=O)N[C@H](C)c2cc(OC)ccc2O)C1 ZINC000245811490 685118695 /nfs/dbraw/zinc/11/86/95/685118695.db2.gz HEESRAKJRZEUBX-OLZOCXBDSA-N 1 0 321.421 2.245 10 10 DECERO COC(=O)/C=C\c1ccc(N(C)CCC[NH+](C)C)c([N+](=O)[O-])c1 ZINC000588384783 777020815 /nfs/dbraw/zinc/02/08/15/777020815.db2.gz GISZPMJZSRLSIG-CLFYSBASSA-N 1 0 321.377 2.169 10 10 DECERO Oc1cccc(Br)c1C[NH2+]CC[C@@H](O)C(F)F ZINC000716747096 793004703 /nfs/dbraw/zinc/00/47/03/793004703.db2.gz VSJVGOCUEAFFJQ-SNVBAGLBSA-N 1 0 310.138 2.260 10 10 DECERO CC[C@H]([NH2+]CCNC(C)=O)c1cc(Br)ccc1O ZINC000020148906 182192369 /nfs/dbraw/zinc/19/23/69/182192369.db2.gz HKHNDITXYIILOZ-LBPRGKRZSA-N 1 0 315.211 2.332 10 10 DECERO C[C@H]([NH2+]C[C@@H]1CCCN1C)c1ccc(N2CCOCC2)c(F)c1 ZINC000154642962 402223420 /nfs/dbraw/zinc/22/34/20/402223420.db2.gz JYCZFOBUSNSOLH-HOCLYGCPSA-N 1 0 321.440 2.407 10 10 DECERO CCc1nc2n(n1)C[C@H]([NH2+][C@H](C)c1cc(F)ccc1O)CC2 ZINC000185996231 402395798 /nfs/dbraw/zinc/39/57/98/402395798.db2.gz LCRRIKUTQGMAMY-ZYHUDNBSSA-N 1 0 304.369 2.351 10 10 DECERO CCOc1ccc(O)c(C[N@@H+]2CCC[C@@H](n3cncn3)C2)c1 ZINC000179470099 402591041 /nfs/dbraw/zinc/59/10/41/402591041.db2.gz MVZAEJCDLHPMBM-CQSZACIVSA-N 1 0 302.378 2.220 10 10 DECERO C[C@@H]1C[C@H](N(C)C(=O)NCc2ccc(N(C)C)cc2)CC[N@@H+]1C ZINC000173188564 402687732 /nfs/dbraw/zinc/68/77/32/402687732.db2.gz FHJSTBRXWCTWSH-RHSMWYFYSA-N 1 0 318.465 2.377 10 10 DECERO CC(=O)c1cc(F)cc(CN2CC[C@]3(CC[N@@H+](C)C3)C2)c1O ZINC000292142886 403304629 /nfs/dbraw/zinc/30/46/29/403304629.db2.gz MQEDLVUSKHTFDL-KRWDZBQOSA-N 1 0 306.381 2.262 10 10 DECERO COc1ccc(O)c([C@H](C)[NH2+]C[C@H](C)CN2CCOCC2)c1 ZINC000185504873 286339216 /nfs/dbraw/zinc/33/92/16/286339216.db2.gz DQEJIFHDPILDKL-KBPBESRZSA-N 1 0 308.422 2.020 10 10 DECERO COc1ccnc(NC2CC[NH+](Cc3ccccc3O)CC2)n1 ZINC000191689183 225115995 /nfs/dbraw/zinc/11/59/95/225115995.db2.gz PICZHWLJCWIWIN-UHFFFAOYSA-N 1 0 314.389 2.267 10 10 DECERO COc1cccc(C[N@H+]2CCO[C@@H]3CC[C@H](OC)C[C@@H]32)c1O ZINC000246127383 278010972 /nfs/dbraw/zinc/01/09/72/278010972.db2.gz KQTODKKALIIWHI-SOUVJXGZSA-N 1 0 307.390 2.169 10 10 DECERO C[C@H]1C[N@H+](Cc2cc(Cl)ccc2O)C[C@H]1N1CCOCC1 ZINC000245754792 533951613 /nfs/dbraw/zinc/95/16/13/533951613.db2.gz OKNIEBWILAWNLX-SWLSCSKDSA-N 1 0 310.825 2.198 10 10 DECERO CCOc1ccc(O)c(C[N@@H+]2CCC[C@H](Cn3cncn3)C2)c1 ZINC000128569917 521142375 /nfs/dbraw/zinc/14/23/75/521142375.db2.gz LBGKAFPTKPLBFT-AWEZNQCLSA-N 1 0 316.405 2.295 10 10 DECERO CC[C@H]1C[N@@H+]2CCC[C@@H]2CN1Cc1cc(OC)c(OC)cc1O ZINC000182075125 523315834 /nfs/dbraw/zinc/31/58/34/523315834.db2.gz VBSYUGOJGUQDDW-LSDHHAIUSA-N 1 0 320.433 2.468 10 10 DECERO Oc1ccc(F)cc1C[NH+]1CCC(Nc2cccnn2)CC1 ZINC000180092922 526350015 /nfs/dbraw/zinc/35/00/15/526350015.db2.gz ATGIHQJJKXSSOV-UHFFFAOYSA-N 1 0 302.353 2.398 10 10 DECERO COC(=O)/C(C)=C/C[N@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000748809757 638593269 /nfs/dbraw/zinc/59/32/69/638593269.db2.gz JQKJZKZPAXUNPM-OVCLIPMQSA-N 1 0 318.417 2.074 10 10 DECERO COc1cccc(O)c1C[NH2+]C[C@H]1CCC2(CCOCC2)[C@H]1O ZINC000801734723 645435757 /nfs/dbraw/zinc/43/57/57/645435757.db2.gz JUDGGQJMJVJKSS-DYVFJYSZSA-N 1 0 321.417 2.058 10 10 DECERO COc1cnccc1[C@@H](C)[NH2+]Cc1cc2c(cc1O)OCO2 ZINC000189549467 684383066 /nfs/dbraw/zinc/38/30/66/684383066.db2.gz NKHHDDJEMLVHGY-SNVBAGLBSA-N 1 0 302.330 2.375 10 10 DECERO COc1ccc(C[NH2+]CC2CN(C(=O)OC(C)(C)C)C2)c(O)c1 ZINC000397878767 790229439 /nfs/dbraw/zinc/22/94/39/790229439.db2.gz MGYFUAMCNXHNLH-UHFFFAOYSA-N 1 0 322.405 2.357 10 10 DECERO OC[C@@H]([NH2+]Cc1c(O)cccc1Br)C1CCC1 ZINC000717642450 799427100 /nfs/dbraw/zinc/42/71/00/799427100.db2.gz MSWZJBGMERRVJU-GFCCVEGCSA-N 1 0 300.196 2.405 10 10 DECERO COC[C@H](CC[NH2+]Cc1ccc(Br)cc1O)OC ZINC000701043337 1086348395 /nfs/dbraw/zinc/34/83/95/1086348395.db2.gz LDJWGYPFFKQSBC-LBPRGKRZSA-N 1 0 318.211 2.296 10 10 DECERO Cc1cnn(C[C@@H]2C[N@H+](Cc3cc(C)c(C)cc3O)CCO2)c1 ZINC000112072104 401730235 /nfs/dbraw/zinc/73/02/35/401730235.db2.gz VQVCDFGDIRJMAM-KRWDZBQOSA-N 1 0 315.417 2.415 10 10 DECERO COc1cccc(C[NH+]2CCC(N3CCO[C@H](C)C3)CC2)c1O ZINC000092079598 402001448 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CC(C)[C@@H](C[NH2+]Cc1ccc(N(C)C)cc1)N1CCOCC1 ZINC000040165721 183042572 /nfs/dbraw/zinc/04/25/72/183042572.db2.gz FJOUCHAZCJBUCM-GOSISDBHSA-N 1 0 305.466 2.199 10 10 DECERO CCO[C@H]1C[C@@H]([NH2+]Cc2cc(OC)ccc2O)C12CCOCC2 ZINC000186407097 402428946 /nfs/dbraw/zinc/42/89/46/402428946.db2.gz KHCKQLVVSQGJDE-SJORKVTESA-N 1 0 321.417 2.465 10 10 DECERO CC[C@@H]1CN(Cc2ccc(N(C)C)cc2)CC[N@@H+]1C[C@H](C)O ZINC000245734185 402483958 /nfs/dbraw/zinc/48/39/58/402483958.db2.gz KHEAUDZXCWFWSV-DOTOQJQBSA-N 1 0 305.466 2.030 10 10 DECERO CC(=O)NC[C@@H]1CCC[N@H+](Cc2cc3c(cc2O)CCC3)C1 ZINC000067382668 637459349 /nfs/dbraw/zinc/45/93/49/637459349.db2.gz WKTFOAYLQLOIQD-AWEZNQCLSA-N 1 0 302.418 2.229 10 10 DECERO Cc1cc(C)c(O)c(C[N@@H+]2CCO[C@H](Cn3cccn3)C2)c1 ZINC000164384962 646435416 /nfs/dbraw/zinc/43/54/16/646435416.db2.gz LMZYISKDJVGYKL-INIZCTEOSA-N 1 0 301.390 2.107 10 10 DECERO C[C@@H]1C[C@@H]([N@H+](C)Cc2ccc(N3CCOCC3)cc2)CCN1C ZINC000093644241 684050567 /nfs/dbraw/zinc/05/05/67/684050567.db2.gz 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