smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCNc1cc([C@@H]2CN(C(=O)c3ccn[nH]3)CCO2)nc(C)n1 ZINC000072387759 203211775 /nfs/dbraw/zinc/21/17/75/203211775.db2.gz AKMRZZIQVGNEMB-AWEZNQCLSA-N 0 1 346.391 0.780 40 0 ECABMN CC(C)C(=O)N[C@@H]1C[C@H](O)[C@@H](N2CCN(c3ccccc3)CC2)[C@@H]1O ZINC000257273851 244386991 /nfs/dbraw/zinc/38/69/91/244386991.db2.gz NIMVQFRMENHTJV-XMTFNYHQSA-N 0 1 347.459 0.444 40 0 ECABMN Cc1cn[nH]c1C[C@@H]1CCCN(C(=O)CN2C(=O)NC(C)(C)C2=O)C1 ZINC000257333748 244555855 /nfs/dbraw/zinc/55/58/55/244555855.db2.gz YCXLDYSNEKDSBK-LBPRGKRZSA-N 0 1 347.419 0.830 40 0 ECABMN CN1CCN(C(=O)[C@@H]2CC[C@@H]3[C@@H](CCN3Cc3ccccn3)O2)CC1 ZINC000096057347 436506016 /nfs/dbraw/zinc/50/60/16/436506016.db2.gz IDVCJYXCWLSQLR-KURKYZTESA-N 0 1 344.459 0.978 40 0 ECABMN O=C(c1ccn[nH]1)N1CCCn2c(CN3CCCC3=O)nnc2C1 ZINC000096259632 436527960 /nfs/dbraw/zinc/52/79/60/436527960.db2.gz BEFYNHPRVABSAZ-UHFFFAOYSA-N 0 1 329.364 0.170 40 0 ECABMN Cc1ccc(C(=O)[O-])cc1N1C(=O)C[C@H](N2CC[NH+](C)CC2)C1=O ZINC000100856875 436547648 /nfs/dbraw/zinc/54/76/48/436547648.db2.gz OLYJWBCAGMEAOF-AWEZNQCLSA-N 0 1 331.372 0.573 40 0 ECABMN CN(C)CC(=O)N1CC2(C1)C[C@H](CCOc1cnccn1)CCO2 ZINC000247958836 436797980 /nfs/dbraw/zinc/79/79/80/436797980.db2.gz DQIBOOYLQWFQKL-CQSZACIVSA-N 0 1 334.420 0.815 40 0 ECABMN CC(=O)N[C@@H]1C[C@@H](O)CN(Cc2ccc(OCCF)cc2)C[C@H]1O ZINC000257238494 436858819 /nfs/dbraw/zinc/85/88/19/436858819.db2.gz HLFHKDKTYKWMPT-DJIMGWMZSA-N 0 1 340.395 0.467 40 0 ECABMN Cc1nc(N)cc([C@H]2CCCN2C2CCN(S(C)(=O)=O)CC2)n1 ZINC000257292271 436863757 /nfs/dbraw/zinc/86/37/57/436863757.db2.gz QKSREEFUDGVDEN-CQSZACIVSA-N 0 1 339.465 0.928 40 0 ECABMN Cc1cnccc1CN1CC[C@@](O)(CNC(=O)c2cnco2)[C@H](O)C1 ZINC000257289556 436864827 /nfs/dbraw/zinc/86/48/27/436864827.db2.gz PZDUIYRQWUWXTB-NVXWUHKLSA-N 0 1 346.387 0.106 40 0 ECABMN Cc1cccc(C)c1CN1CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C1 ZINC000257297887 436867174 /nfs/dbraw/zinc/86/71/74/436867174.db2.gz RJFCPZKPBMQMRF-AWEZNQCLSA-N 0 1 339.461 0.482 40 0 ECABMN O=C1CCCN1c1ccc(CN2CC[C@@H]3OCC(=O)N[C@H]3C2)cc1 ZINC000257308932 436867968 /nfs/dbraw/zinc/86/79/68/436867968.db2.gz TYUFYKOHIGXUPR-HOTGVXAUSA-N 0 1 329.400 0.903 40 0 ECABMN CN1CCN(C(=O)Cc2c(F)cccc2Cl)C[C@@H](C(N)=O)C1 ZINC000257327845 436872541 /nfs/dbraw/zinc/87/25/41/436872541.db2.gz XCZZKUBMKBVEFP-JTQLQIEISA-N 0 1 327.787 0.897 40 0 ECABMN NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000169521380 436942716 /nfs/dbraw/zinc/94/27/16/436942716.db2.gz KIHQBNDANGJYBJ-SJORKVTESA-N 0 1 339.395 0.701 40 0 ECABMN O=C(CN1C[C@H]2OC[C@H](CNc3ncccn3)[C@H]2C1)N1CCCC1 ZINC000306127508 437165151 /nfs/dbraw/zinc/16/51/51/437165151.db2.gz GAJMLIIZTKPECX-RRFJBIMHSA-N 0 1 331.420 0.458 40 0 ECABMN OCCCN1C[C@@H]2C[C@@H](O)C[N@H+]2C2(CN(CCc3ccccc3)C2)C1 ZINC000514290332 438813299 /nfs/dbraw/zinc/81/32/99/438813299.db2.gz XLYWOOZQUNOQJD-RBUKOAKNSA-N 0 1 345.487 0.417 40 0 biogenic,in-vitro ECABMN CNC(=O)C[C@]1(O)COCCN(Cc2ccc3ccccc3n2)C1 ZINC000585280229 439639219 /nfs/dbraw/zinc/63/92/19/439639219.db2.gz DEUXZSUQAYCNKD-GOSISDBHSA-N 0 1 329.400 0.934 40 0 ECABMN O=C(NCCCN1CCN(CCCNC(=O)C2CC2)CC1)C1CC1 ZINC000019690761 202016096 /nfs/dbraw/zinc/01/60/96/202016096.db2.gz DTXYOGMWXHEZEY-UHFFFAOYSA-N 0 1 336.480 0.437 40 0 ECABMN Cc1c(CN2CCCC[C@H]2CCNS(=O)(=O)N(C)C)cnn1C ZINC000019745780 202018520 /nfs/dbraw/zinc/01/85/20/202018520.db2.gz JZFLEAGTKWCXOD-HNNXBMFYSA-N 0 1 343.497 0.869 40 0 ECABMN O=C(NC[C@H]1OC[C@@H](NCc2ccc(F)cc2)[C@@H]1O)c1ccncc1 ZINC000077265246 202391283 /nfs/dbraw/zinc/39/12/83/202391283.db2.gz VXEMMJIZWKLUQE-ZACQAIPSSA-N 0 1 345.374 0.869 40 0 biogenic,in-vitro ECABMN COc1ccc([C@@H]2CNCCN2C(=O)CCN2CCOCC2)cc1 ZINC000257214348 244161740 /nfs/dbraw/zinc/16/17/40/244161740.db2.gz CLQWDQIFYUNHSZ-KRWDZBQOSA-N 0 1 333.432 0.890 40 0 ECABMN CC(=O)NCc1cnc([C@@H]2CN(C(=O)c3c(C)noc3C)CCO2)[nH]1 ZINC000257226720 244202343 /nfs/dbraw/zinc/20/23/43/244202343.db2.gz FLVPSLFHGPUMEP-ZDUSSCGKSA-N 0 1 347.375 0.864 40 0 ECABMN Cn1c2ccc(CN3CC[C@H]4OCC(=O)N(C)[C@H]4C3)cc2n(C)c1=O ZINC000257266715 244363021 /nfs/dbraw/zinc/36/30/21/244363021.db2.gz MEDXFIAIQQSLBX-JKSUJKDBSA-N 0 1 344.415 0.309 40 0 ECABMN O=C(NC[C@]1(O)CCN(Cc2ccsc2)C[C@H]1O)c1ccccn1 ZINC000257272502 244382309 /nfs/dbraw/zinc/38/23/09/244382309.db2.gz NCQHDMMPCSRAKE-NVXWUHKLSA-N 0 1 347.440 0.871 40 0 ECABMN Nc1cc(CC[C@@H]2CN(C(=O)CCCn3cncn3)CCO2)ccn1 ZINC000257330446 244547653 /nfs/dbraw/zinc/54/76/53/244547653.db2.gz XOLVOPHVRWWVPZ-OAHLLOKOSA-N 0 1 344.419 0.896 40 0 ECABMN CCN1CCN(C2=[NH+][C@H](c3ccco3)[C@@H](C(=O)OC)C([O-])=N2)CC1 ZINC000054121102 285311763 /nfs/dbraw/zinc/31/17/63/285311763.db2.gz ONCGDCALAKQHAE-CHWSQXEVSA-N 0 1 334.376 0.233 40 0 ECABMN COCCN1CC[C@@H]2NS(=O)(=O)c3ccccc3O[C@H]2CC1 ZINC000096263854 274032959 /nfs/dbraw/zinc/03/29/59/274032959.db2.gz KFIOMXXYTWAIRE-STQMWFEESA-N 0 1 326.418 0.837 40 0 ECABMN CC(=O)N[C@]12CN(C(C)=O)[C@H](c3ccccc3)[C@H]1CCN(CCO)C2 ZINC000257260072 278184291 /nfs/dbraw/zinc/18/42/91/278184291.db2.gz LBFMFKIFTOVXQK-GUDVDZBRSA-N 0 1 345.443 0.779 40 0 ECABMN O=c1cccnn1C[C@H]1Cn2ccnc2CN(C[C@@H]2CCOC2)C1 ZINC000096188741 436520588 /nfs/dbraw/zinc/52/05/88/436520588.db2.gz UTYLUWCPPIVAMI-LSDHHAIUSA-N 0 1 329.404 0.608 40 0 ECABMN Cn1cccc1C(=O)NCc1cnc2n1CCN([C@H]1CCOC1)CC2 ZINC000096197073 436521365 /nfs/dbraw/zinc/52/13/65/436521365.db2.gz XPYHYMTYVISUIY-AWEZNQCLSA-N 0 1 343.431 0.799 40 0 ECABMN Cn1cc(CN2CC[C@]3(C[C@H](OCC(=O)N4CCCC4)CO3)C2)cn1 ZINC000096107594 436511385 /nfs/dbraw/zinc/51/13/85/436511385.db2.gz NTAVORUGPPFUKX-WMZOPIPTSA-N 0 1 348.447 0.793 40 0 ECABMN Cc1nc(N2CCOCC2)nc2c1CCN(Cc1cncn1C)CC2 ZINC000096254865 436527759 /nfs/dbraw/zinc/52/77/59/436527759.db2.gz FMMATTPVTFUVNY-UHFFFAOYSA-N 0 1 342.447 0.956 40 0 ECABMN Cc1noc(C)c1CN1CC[C@H]2OCCN(S(C)(=O)=O)[C@@H]2CC1 ZINC000096249469 436528785 /nfs/dbraw/zinc/52/87/85/436528785.db2.gz NGGGATSIHVNLHC-HUUCEWRRSA-N 0 1 343.449 0.916 40 0 ECABMN CN1CCN(C[C@@]2(O)CCN(C(=O)/C=C/c3cccs3)C2)CC1 ZINC000257323056 436871241 /nfs/dbraw/zinc/87/12/41/436871241.db2.gz WIOUBWLSEUWLFK-BDUNBXCCSA-N 0 1 335.473 0.972 40 0 ECABMN Cc1ccc(C[N@H+]2CC[C@]3(C2)Cn2c(nnc([O-])c2=O)CO3)s1 ZINC000306143503 437168710 /nfs/dbraw/zinc/16/87/10/437168710.db2.gz YDVDCHXLHAYLGN-HNNXBMFYSA-N 0 1 334.401 0.476 40 0 ECABMN Cc1ccc(C[N@@H+]2CC[C@]3(C2)Cn2c(n[n-]c(=O)c2=O)CO3)s1 ZINC000306143503 437168713 /nfs/dbraw/zinc/16/87/13/437168713.db2.gz YDVDCHXLHAYLGN-HNNXBMFYSA-N 0 1 334.401 0.476 40 0 ECABMN Cc1ccc(C[N@H+]2CC[C@]3(C2)Cn2c(n[n-]c(=O)c2=O)CO3)s1 ZINC000306143503 437168719 /nfs/dbraw/zinc/16/87/19/437168719.db2.gz YDVDCHXLHAYLGN-HNNXBMFYSA-N 0 1 334.401 0.476 40 0 ECABMN CC(C)NC(=O)N[C@H]1CO[C@@H](C[N@@H+](C)CCc2ccccc2)[C@@H]1O ZINC000514289165 438812382 /nfs/dbraw/zinc/81/23/82/438812382.db2.gz WQGACXUFWJDOHW-YESZJQIVSA-N 0 1 335.448 0.997 40 0 biogenic,in-vitro ECABMN CCN1CCN(CC(=O)N2CCO[C@@H](c3cccc(NC)n3)C2)CC1 ZINC000257210999 535651627 /nfs/dbraw/zinc/65/16/27/535651627.db2.gz BXBDSELPQXKLGM-MRXNPFEDSA-N 0 1 347.463 0.661 40 0 ECABMN Cn1nccc1C[N@@H+]1C[C@@H](O)[C@H](Oc2ccc(CC(=O)[O-])cc2)C1 ZINC000257204763 244129538 /nfs/dbraw/zinc/12/95/38/244129538.db2.gz AWEVAYJZTJQMQE-HZPDHXFCSA-N 0 1 331.372 0.671 40 0 ECABMN Cn1nccc1C[N@H+]1C[C@@H](O)[C@H](Oc2ccc(CC(=O)[O-])cc2)C1 ZINC000257204763 244129546 /nfs/dbraw/zinc/12/95/46/244129546.db2.gz AWEVAYJZTJQMQE-HZPDHXFCSA-N 0 1 331.372 0.671 40 0 ECABMN Cc1cn[nH]c1C[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 ZINC000257202918 244124208 /nfs/dbraw/zinc/12/42/08/244124208.db2.gz ANWVCKZELDLKDF-ZDUSSCGKSA-N 0 1 328.438 0.550 40 0 ECABMN CNC(=O)c1ccc([C@H]2CN(c3cc(C)nc(N)n3)CCO2)nc1 ZINC000072388044 203212668 /nfs/dbraw/zinc/21/26/68/203212668.db2.gz VQLABBBAIDTSOO-CYBMUJFWSA-N 0 1 328.376 0.700 40 0 ECABMN CN(C)CC(=O)N1CCO[C@@]2(C1)C(=O)N(C)C[C@@H]2c1ccccc1 ZINC000306139607 257923874 /nfs/dbraw/zinc/92/38/74/257923874.db2.gz TVSFXMJTNRPNRW-CRAIPNDOSA-N 0 1 331.416 0.401 40 0 ECABMN O=C(CN1CCCC1)N1CCOC[C@@H](Cc2ccc3nccn3n2)C1 ZINC000257310685 274971497 /nfs/dbraw/zinc/97/14/97/274971497.db2.gz UGCSEBCTMJQZJJ-HNNXBMFYSA-N 0 1 343.431 0.843 40 0 ECABMN CCN1CCN(CC(=O)N2c3ccccc3C(=O)N(C)CC2=O)CC1 ZINC000040385968 276193701 /nfs/dbraw/zinc/19/37/01/276193701.db2.gz NGGLQEOLEXTNBM-UHFFFAOYSA-N 0 1 344.415 0.269 40 0 ECABMN O=C(c1cccnc1)N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1 ZINC000096183371 436519102 /nfs/dbraw/zinc/51/91/02/436519102.db2.gz RUFQTTYVETUDSC-LSDHHAIUSA-N 0 1 325.372 0.849 40 0 ECABMN COc1ccc(C(=O)N2CCN3C[C@H](C(=O)[O-])C[N@@H+](C)C[C@H]3C2)cc1 ZINC000096184913 436519333 /nfs/dbraw/zinc/51/93/33/436519333.db2.gz BWADJSHFHJLOSQ-CABCVRRESA-N 0 1 347.415 0.468 40 0 ECABMN COCCNC(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2ccc3c(c2)OCO3)O1 ZINC000096186565 436519677 /nfs/dbraw/zinc/51/96/77/436519677.db2.gz UIOHAJMCBOHKIT-ZQIUZPCESA-N 0 1 348.399 0.910 40 0 ECABMN C[N@H+]1C[C@H]2CN(C(=O)CCc3ccccc3)CCN2C[C@@H](C(=O)[O-])C1 ZINC000096184908 436520145 /nfs/dbraw/zinc/52/01/45/436520145.db2.gz DRIIPUKQZJSGKJ-IRXDYDNUSA-N 0 1 345.443 0.778 40 0 ECABMN O=S(=O)(C1CC1)N1CCN2C[C@@H](OCc3cccnc3)C[C@H]2C1 ZINC000096055055 436506993 /nfs/dbraw/zinc/50/69/93/436506993.db2.gz HSJWUGOIRMKIKJ-GJZGRUSLSA-N 0 1 337.445 0.849 40 0 ECABMN Cn1c2[nH]c(=NN)n(CCCc3ccccc3)c2c(=O)n(C)c1=O ZINC000062720489 436641192 /nfs/dbraw/zinc/64/11/92/436641192.db2.gz SLJFIJOOUFBENF-UHFFFAOYSA-N 0 1 328.376 0.352 40 0 ECABMN CN(C)Cc1ccc([C@@H]2CCCN2C(=O)CNS(C)(=O)=O)nc1 ZINC000257292266 436863086 /nfs/dbraw/zinc/86/30/86/436863086.db2.gz QKSPFCGNOJMJQO-AWEZNQCLSA-N 0 1 340.449 0.356 40 0 ECABMN CC(=O)N1CCN(Cc2ccc3c(c2)OCCO3)C[C@H](C(N)=O)C1 ZINC000257300311 436866770 /nfs/dbraw/zinc/86/67/70/436866770.db2.gz RTUNFCDAAKFMMR-AWEZNQCLSA-N 0 1 333.388 0.223 40 0 ECABMN C[C@H]1CCCN1S(=O)(=O)NC1CC([N@H+](CC(=O)[O-])CC2CC2)C1 ZINC000263456937 436967192 /nfs/dbraw/zinc/96/71/92/436967192.db2.gz CJECVZFVVJMFCG-XGNXJENSSA-N 0 1 345.465 0.633 40 0 ECABMN O=C(NC1CC1)c1nnc2n1C[C@H]1CN(Cc3nccs3)C[C@@H]1C2 ZINC000306135630 437168092 /nfs/dbraw/zinc/16/80/92/437168092.db2.gz OWGZBYWLXFWLMT-WDEREUQCSA-N 0 1 344.444 0.931 40 0 ECABMN CO[C@@H]1COC[C@@H](N(C)C(=O)CCN(C)Cc2ccccn2)[C@@H]1O ZINC000585286019 439640708 /nfs/dbraw/zinc/64/07/08/439640708.db2.gz HNUHITRTBCEACG-INMHGKMJSA-N 0 1 337.420 0.137 40 0 ECABMN CCCCc1ncc(CN2CCN(C(C)=O)C[C@@H](C(=O)NC)C2)[nH]1 ZINC000257263439 535100660 /nfs/dbraw/zinc/10/06/60/535100660.db2.gz LPYFCQVOTCLVAW-AWEZNQCLSA-N 0 1 335.452 0.779 40 0 ECABMN NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000002560780 545655185 /nfs/dbraw/zinc/65/51/85/545655185.db2.gz KIHQBNDANGJYBJ-DLBZAZTESA-N 0 1 339.395 0.701 40 0 ECABMN CCC(=O)Nc1nnc(S(=O)(=O)NCc2ccncc2)s1 ZINC000222875133 545923729 /nfs/dbraw/zinc/92/37/29/545923729.db2.gz NJUQRLLWPRXNPM-UHFFFAOYSA-N 0 1 327.391 0.760 40 0 ECABMN 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