smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)C(=O)[C@@H]1CN(S(C)(=O)=O)CC[N@H+](Cc2ccn(C)n2)C1 ZINC000257229206 244206518 /nfs/dbraw/zinc/20/65/18/244206518.db2.gz FXEBUNMVCGWZKQ-LBPRGKRZSA-N 1 2 343.453 -0.798 40 0 EBABLO CN(C)C(=O)[C@@H]1CN(S(C)(=O)=O)CC[N@@H+](Cc2ccn(C)n2)C1 ZINC000257229206 244206527 /nfs/dbraw/zinc/20/65/27/244206527.db2.gz FXEBUNMVCGWZKQ-LBPRGKRZSA-N 1 2 343.453 -0.798 40 0 EBABLO CN(C)C(=O)[C@H]1CN(S(C)(=O)=O)CC[N@H+](Cc2ccn(C)n2)C1 ZINC000257229205 244208315 /nfs/dbraw/zinc/20/83/15/244208315.db2.gz FXEBUNMVCGWZKQ-GFCCVEGCSA-N 1 2 343.453 -0.798 40 0 EBABLO CN(C)C(=O)[C@H]1CN(S(C)(=O)=O)CC[N@@H+](Cc2ccn(C)n2)C1 ZINC000257229205 244208321 /nfs/dbraw/zinc/20/83/21/244208321.db2.gz FXEBUNMVCGWZKQ-GFCCVEGCSA-N 1 2 343.453 -0.798 40 0 EBABLO Cc1nn(C)cc1C(=O)N1CC[C@H](O)[C@@H](N2CC[NH+](C)CC2)CC1 ZINC000257256868 244284208 /nfs/dbraw/zinc/28/42/08/244284208.db2.gz KNFXLBRXRUQJSO-HOTGVXAUSA-N 1 2 335.452 -0.059 40 0 EBABLO CN(C)C(=O)COCc1nnc2n1CCN(Cc1[nH+]ccn1C)C2 ZINC000096259026 376497541 /nfs/dbraw/zinc/49/75/41/376497541.db2.gz OMEDGNJSFJAZHJ-UHFFFAOYSA-N 1 2 333.396 -0.368 40 0 EBABLO CCS(=O)(=O)N1Cc2[nH+]ccn2C[C@@H](Cn2ncccc2=O)C1 ZINC000096188751 376493219 /nfs/dbraw/zinc/49/32/19/376493219.db2.gz IKCOPMUKBIBVRP-GFCCVEGCSA-N 1 2 337.405 -0.079 40 0 EBABLO COc1ccc(C(=O)N[C@H]2CO[C@@H](C[NH+]3CCN(C)CC3)[C@@H]2O)cc1 ZINC000514289083 419058336 /nfs/dbraw/zinc/05/83/36/419058336.db2.gz NLUQWYQOBCKUDB-YESZJQIVSA-N 1 2 349.431 -0.199 40 0 biogenic,in-vitro EBABLO CS(=O)(=O)N1Cc2c[nH+]cn2[C@H](COCC(=O)N2CCCC2)C1 ZINC000247516945 295524550 /nfs/dbraw/zinc/52/45/50/295524550.db2.gz KBGSRHLVMBOKCG-ZDUSSCGKSA-N 1 2 342.421 -0.162 40 0 EBABLO CN(C)c1cc(N2CC[C@@](O)(CNC(=O)c3ccncn3)C2)nc[nH+]1 ZINC000257206113 244132915 /nfs/dbraw/zinc/13/29/15/244132915.db2.gz BBXINPUWPWUWIC-MRXNPFEDSA-N 1 2 343.391 -0.296 40 0 EBABLO CN(C)c1cc(N2CC[C@@](O)(CNC(=O)c3ccncn3)C2)[nH+]cn1 ZINC000257206113 244132927 /nfs/dbraw/zinc/13/29/27/244132927.db2.gz BBXINPUWPWUWIC-MRXNPFEDSA-N 1 2 343.391 -0.296 40 0 EBABLO [NH3+][C@H](CCC(=O)N1C[C@@H](O)[C@@H](Cc2ccc3[nH+]ccn3c2)C1)C(=O)[O-] ZINC000257213578 244159214 /nfs/dbraw/zinc/15/92/14/244159214.db2.gz CIEVIEUGPGAQLA-BFHYXJOUSA-N 1 2 346.387 -0.112 40 0 EBABLO COCC(=O)N[C@@H]1C[N@H+](Cc2ccnc(N3CCCC3)n2)C[C@H]1O ZINC000257219900 244181722 /nfs/dbraw/zinc/18/17/22/244181722.db2.gz DISJZZGMTIKMIF-ZIAGYGMSSA-N 1 2 335.408 -0.616 40 0 EBABLO COCC(=O)N[C@@H]1C[N@@H+](Cc2ccnc(N3CCCC3)n2)C[C@H]1O ZINC000257219900 244181732 /nfs/dbraw/zinc/18/17/32/244181732.db2.gz DISJZZGMTIKMIF-ZIAGYGMSSA-N 1 2 335.408 -0.616 40 0 EBABLO CC(=O)N1CC[NH+]([C@@H]2CN(C(=O)c3ccnn3C(C)C)C[C@H]2O)CC1 ZINC000257242029 244249070 /nfs/dbraw/zinc/24/90/70/244249070.db2.gz IASUAEJESWYJRF-HZPDHXFCSA-N 1 2 349.435 -0.187 40 0 EBABLO Cn1cncc1C[N@@H+]1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 ZINC000257244059 244253021 /nfs/dbraw/zinc/25/30/21/244253021.db2.gz IJRLCTFEQYOPKI-KBPBESRZSA-N 1 2 328.438 -0.219 40 0 EBABLO Cn1cncc1C[N@H+]1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 ZINC000257244059 244253029 /nfs/dbraw/zinc/25/30/29/244253029.db2.gz IJRLCTFEQYOPKI-KBPBESRZSA-N 1 2 328.438 -0.219 40 0 EBABLO Cn1c[nH+]cc1CN1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 ZINC000257244059 244253033 /nfs/dbraw/zinc/25/30/33/244253033.db2.gz IJRLCTFEQYOPKI-KBPBESRZSA-N 1 2 328.438 -0.219 40 0 EBABLO Cn1cc[nH+]c1CN1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 ZINC000257235173 244227608 /nfs/dbraw/zinc/22/76/08/244227608.db2.gz GWTJQPZKFVEVRP-JSGCOSHPSA-N 1 2 328.438 -0.219 40 0 EBABLO CN(C)C(=O)CN1CCN(C)C(=O)[C@@]12CC[N@H+](Cc1nccn1C)C2 ZINC000096076918 376488788 /nfs/dbraw/zinc/48/87/88/376488788.db2.gz VRFPJLHUSFDYCD-KRWDZBQOSA-N 1 2 348.451 -0.773 40 0 EBABLO CN(C)C(=O)CN1CCN(C)C(=O)[C@@]12CC[N@@H+](Cc1nccn1C)C2 ZINC000096076918 376488797 /nfs/dbraw/zinc/48/87/97/376488797.db2.gz VRFPJLHUSFDYCD-KRWDZBQOSA-N 1 2 348.451 -0.773 40 0 EBABLO CNC(=O)C[N@@H+]1CCOC[C@]2(CN(Cc3ccn(C)n3)CCO2)C1 ZINC000096076653 376490528 /nfs/dbraw/zinc/49/05/28/376490528.db2.gz NOYXCKPVMBWMQL-INIZCTEOSA-N 1 2 337.424 -0.931 40 0 EBABLO CNC(=O)C[N@H+]1CCOC[C@]2(CN(Cc3ccn(C)n3)CCO2)C1 ZINC000096076653 376490537 /nfs/dbraw/zinc/49/05/37/376490537.db2.gz NOYXCKPVMBWMQL-INIZCTEOSA-N 1 2 337.424 -0.931 40 0 EBABLO COc1cccc(C(=O)N2CC[NH+]([C@@H]3COC[C@@H](O)[C@H]3O)CC2)c1 ZINC000585288332 376525459 /nfs/dbraw/zinc/52/54/59/376525459.db2.gz VSHXQCAFWARMJU-OAGGEKHMSA-N 1 2 336.388 -0.426 40 0 EBABLO CCCc1ncc(CN2CC[NH+]([C@@H]3COC[C@@H](O)[C@H]3O)CC2)cn1 ZINC000585290330 376525673 /nfs/dbraw/zinc/52/56/73/376525673.db2.gz BQHHLPRXXHNIKB-INMHGKMJSA-N 1 2 336.436 -0.333 40 0 EBABLO CO[C@H]1CN(C(=O)/C=C/C[NH+]2CCOCC2)C[C@H]1CC(=O)N(C)C ZINC000585291234 376527505 /nfs/dbraw/zinc/52/75/05/376527505.db2.gz NPGXNBOBHRVKQN-YJQVQVLHSA-N 1 2 339.436 -0.174 40 0 EBABLO CNC(=O)[C@@H]1COC2(CN(C(=O)C3(F)CC3)C2)C[N@@H+]1CC1CC1 ZINC000575405295 377087027 /nfs/dbraw/zinc/08/70/27/377087027.db2.gz RFYGDVFIGCCMLM-LBPRGKRZSA-N 1 2 325.384 -0.074 40 0 EBABLO CNC(=O)[C@@H]1COC2(CN(C(=O)C3(F)CC3)C2)C[N@H+]1CC1CC1 ZINC000575405295 377087034 /nfs/dbraw/zinc/08/70/34/377087034.db2.gz RFYGDVFIGCCMLM-LBPRGKRZSA-N 1 2 325.384 -0.074 40 0 EBABLO CNC(=O)[C@@H]1COC2(CN(C(=O)c3ccnnc3)C2)C[N@@H+]1CC1CC1 ZINC000247920870 379070530 /nfs/dbraw/zinc/07/05/30/379070530.db2.gz CGZSFAFDZZUOGV-AWEZNQCLSA-N 1 2 345.403 -0.472 40 0 EBABLO CNC(=O)[C@@H]1COC2(CN(C(=O)c3ccnnc3)C2)C[N@H+]1CC1CC1 ZINC000247920870 379070559 /nfs/dbraw/zinc/07/05/59/379070559.db2.gz CGZSFAFDZZUOGV-AWEZNQCLSA-N 1 2 345.403 -0.472 40 0 EBABLO CC(=O)N1CCN([C@@H]2CN(C(=O)CCn3cc[nH+]c3)C[C@H]2O)CC1 ZINC000257309999 379199269 /nfs/dbraw/zinc/19/92/69/379199269.db2.gz UDGYILJXRLFWTI-HUUCEWRRSA-N 1 2 335.408 -0.991 40 0 EBABLO CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccccc3F)C2)C1=O ZINC000225385313 379338441 /nfs/dbraw/zinc/33/84/41/379338441.db2.gz GLQBJSAULPLXBK-OCCSQVGLSA-N 1 2 333.363 -0.186 40 0 biogenic,in-vitro EBABLO O=C(CCO)N1C[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccccc3)C2)C1 ZINC000514289498 419058303 /nfs/dbraw/zinc/05/83/03/419058303.db2.gz MQRGCMMORFATNP-DLBZAZTESA-N 1 2 345.443 -0.099 40 0 biogenic,in-vitro EBABLO C[N@@H+]1CCN(CCO)C(=O)C12CCN(S(=O)(=O)C1CC1)CC2 ZINC000096230102 290044362 /nfs/dbraw/zinc/04/43/62/290044362.db2.gz JCJJYINNBVHKQX-UHFFFAOYSA-N 1 2 331.438 -0.921 40 0 EBABLO C[N@H+]1CCN(CCO)C(=O)C12CCN(S(=O)(=O)C1CC1)CC2 ZINC000096230102 290044365 /nfs/dbraw/zinc/04/43/65/290044365.db2.gz JCJJYINNBVHKQX-UHFFFAOYSA-N 1 2 331.438 -0.921 40 0 EBABLO C[N@@H+]1CCN(CCO)C(=O)C12CCN(C(=O)[C@@H]1CCOC1)CC2 ZINC000096230104 290044694 /nfs/dbraw/zinc/04/46/94/290044694.db2.gz DMANYQGEVMYIFO-CYBMUJFWSA-N 1 2 325.409 -0.850 40 0 EBABLO C[N@H+]1CCN(CCO)C(=O)C12CCN(C(=O)[C@@H]1CCOC1)CC2 ZINC000096230104 290044697 /nfs/dbraw/zinc/04/46/97/290044697.db2.gz DMANYQGEVMYIFO-CYBMUJFWSA-N 1 2 325.409 -0.850 40 0 EBABLO CC(=O)N1CC[NH+]([C@@H]2CN(C(=O)/C=C/c3ccncc3)C[C@H]2O)CC1 ZINC000257225728 244198947 /nfs/dbraw/zinc/19/89/47/244198947.db2.gz FHMTYJJAWVMGLT-MLMMWPPISA-N 1 2 344.415 -0.169 40 0 EBABLO CN(C)C(=O)[C@@H]1CN(Cc2[nH]cc[nH+]2)CCN(S(C)(=O)=O)C1 ZINC000257227976 244208261 /nfs/dbraw/zinc/20/82/61/244208261.db2.gz FRVUPKXJEDMTDE-LLVKDONJSA-N 1 2 329.426 -0.809 40 0 EBABLO O=C(Cc1cccc(F)c1)N[C@@H]1CC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257221049 244184941 /nfs/dbraw/zinc/18/49/41/244184941.db2.gz DNHPDFFEHLVJEA-CKEIUWERSA-N 1 2 335.379 -0.192 40 0 EBABLO O=C(Cc1cccc(F)c1)N[C@@H]1CC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257221049 244184947 /nfs/dbraw/zinc/18/49/47/244184947.db2.gz DNHPDFFEHLVJEA-CKEIUWERSA-N 1 2 335.379 -0.192 40 0 EBABLO CN([C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O)S(=O)(=O)c1cn(C)cn1 ZINC000257244538 244253935 /nfs/dbraw/zinc/25/39/35/244253935.db2.gz ILUNJSBWGFNOQP-YRGRVCCFSA-N 1 2 344.437 -0.735 40 0 EBABLO CC(=O)N1CC[NH+]([C@@H]2CN(C(=O)CCn3nccc3C)C[C@H]2O)CC1 ZINC000257234216 244222747 /nfs/dbraw/zinc/22/27/47/244222747.db2.gz GSPVMUCHACHJIC-HZPDHXFCSA-N 1 2 349.435 -0.683 40 0 EBABLO O=C(Cn1nnc2ccccc21)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257269860 244374171 /nfs/dbraw/zinc/37/41/71/244374171.db2.gz MRROPYFCLMEXAL-HUUCEWRRSA-N 1 2 331.376 -0.665 40 0 EBABLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(S(C)(=O)=O)C2 ZINC000096066733 203821067 /nfs/dbraw/zinc/82/10/67/203821067.db2.gz VUPZDZCTBXQMFL-UHFFFAOYSA-N 1 2 327.410 -0.917 40 0 EBABLO CS(=O)(=O)NCc1c[nH+]c2n1CCN(C(=O)NC1CC1)CC2 ZINC000096197035 376491531 /nfs/dbraw/zinc/49/15/31/376491531.db2.gz ZGYSMORXTPCDQE-UHFFFAOYSA-N 1 2 327.410 -0.338 40 0 EBABLO CN(C)S(=O)(=O)N1Cc2c[nH+]cn2[C@@H](CN2CCCC2=O)C1 ZINC000247974173 379070894 /nfs/dbraw/zinc/07/08/94/379070894.db2.gz VUVNXTRODSASBY-LBPRGKRZSA-N 1 2 327.410 -0.331 40 0 EBABLO Cc1n[nH]c(C)c1CC(=O)N[C@@H]1CCC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257298926 379198332 /nfs/dbraw/zinc/19/83/32/379198332.db2.gz RNXCLOZMUJOJGR-CKEIUWERSA-N 1 2 349.435 -0.601 40 0 EBABLO Cc1n[nH]c(C)c1CC(=O)N[C@@H]1CCC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257298926 379198340 /nfs/dbraw/zinc/19/83/40/379198340.db2.gz RNXCLOZMUJOJGR-CKEIUWERSA-N 1 2 349.435 -0.601 40 0 EBABLO CN(C[C@@]1(O)CCN(c2cccc[nH+]2)C1)C(=O)CNS(C)(=O)=O ZINC000257326243 419302472 /nfs/dbraw/zinc/30/24/72/419302472.db2.gz WWLPIUTVIPLZAT-AWEZNQCLSA-N 1 2 342.421 -0.970 40 0 EBABLO C[C@@]1(O)CC[N@H+](CC(=O)N2CCCC2)C[C@H]1n1ccc(=O)[nH]c1=O ZINC000257200826 419302930 /nfs/dbraw/zinc/30/29/30/419302930.db2.gz AFBBEKPJCUEBHY-MLGOLLRUSA-N 1 2 336.392 -0.431 40 0 EBABLO C[C@@]1(O)CC[N@@H+](CC(=O)N2CCCC2)C[C@H]1n1ccc(=O)[nH]c1=O ZINC000257200826 419302933 /nfs/dbraw/zinc/30/29/33/419302933.db2.gz AFBBEKPJCUEBHY-MLGOLLRUSA-N 1 2 336.392 -0.431 40 0 EBABLO CC(C)n1cc[nH+]c1CN1CCN(S(C)(=O)=O)C[C@H](C(N)=O)C1 ZINC000257334970 419304200 /nfs/dbraw/zinc/30/42/00/419304200.db2.gz YIBMTYOEPJPRJL-GFCCVEGCSA-N 1 2 343.453 -0.357 40 0 EBABLO CC(=O)NCC(=O)N1CCC2(CC1)C(=O)N(CC1CC1)CC[N@H+]2C ZINC000096077168 277026551 /nfs/dbraw/zinc/02/65/51/277026551.db2.gz LDAKYSATPAIJSM-UHFFFAOYSA-N 1 2 336.436 -0.332 40 0 EBABLO CC(=O)NCC(=O)N1CCC2(CC1)C(=O)N(CC1CC1)CC[N@@H+]2C ZINC000096077168 277026554 /nfs/dbraw/zinc/02/65/54/277026554.db2.gz LDAKYSATPAIJSM-UHFFFAOYSA-N 1 2 336.436 -0.332 40 0 EBABLO CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C[NH+](C(C)C)C2)C1 ZINC000514288817 277029605 /nfs/dbraw/zinc/02/96/05/277029605.db2.gz FUNAEYIDIQUZMY-LSDHHAIUSA-N 1 2 338.452 -0.747 40 0 biogenic,in-vitro EBABLO [NH3+][C@@H](CC(=O)[O-])C(=O)N1C[C@@H](O)[C@@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257233879 244224136 /nfs/dbraw/zinc/22/41/36/244224136.db2.gz GRDYAQYYWDCZMP-RWMBFGLXSA-N 1 2 332.360 -0.502 40 0 EBABLO CNC(=O)[C@@H]1CN(S(C)(=O)=O)CC[N@H+](Cc2csc(C)n2)C1 ZINC000257241359 244243512 /nfs/dbraw/zinc/24/35/12/244243512.db2.gz HXTZTDCNFGKTJN-NSHDSACASA-N 1 2 346.478 -0.109 40 0 EBABLO CNC(=O)[C@@H]1CN(S(C)(=O)=O)CC[N@@H+](Cc2csc(C)n2)C1 ZINC000257241359 244243516 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