smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCC(=O)N1CCC[C@@](O)(CN2CCC(F)(F)CC2)CC1 ZINC000257267031 396045153 /nfs/dbraw/zinc/04/51/53/396045153.db2.gz MFRMVLKCJDUQDP-AWEZNQCLSA-N 1 3 319.396 0.810 40 0 DCABHO CC(C)[NH+]1CCC(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)CC1 ZINC000257306821 279479367 /nfs/dbraw/zinc/47/93/67/279479367.db2.gz SWCCLPFRNJZQTL-HZPDHXFCSA-N 1 3 309.454 0.774 40 0 DCABHO CN(C)Cc1ccc(C(=O)N2CC[C@](O)(C[NH+](C)C)C2)cc1 ZINC000257242980 202975813 /nfs/dbraw/zinc/97/58/13/202975813.db2.gz IFBCZOVFEPVQNF-KRWDZBQOSA-N 1 3 305.422 0.887 40 0 DCABHO NCC(=O)N1CCC[C@](O)(C[NH+]2CCC(F)(F)CC2)CC1 ZINC000257208586 303366514 /nfs/dbraw/zinc/36/65/14/303366514.db2.gz BMTLRWHZILBYJG-CYBMUJFWSA-N 1 3 305.369 0.420 40 0 DCABHO CCN(Cc1ccncc1)C[C@@]1(O)CCN(C(=O)C[NH2+]C)C1 ZINC000257247754 279241633 /nfs/dbraw/zinc/24/16/33/279241633.db2.gz JAHYGVNEALVHCK-INIZCTEOSA-N 1 3 306.410 0.086 40 0 DCABHO [NH3+]CCC(=O)N1CCC[C@](O)(CN2CCC(F)(F)CC2)CC1 ZINC000257267032 303371898 /nfs/dbraw/zinc/37/18/98/303371898.db2.gz MFRMVLKCJDUQDP-CQSZACIVSA-N 1 3 319.396 0.810 40 0 DCABHO NCC(=O)N1CCC[C@@](O)(C[NH+]2CCC(F)(F)CC2)CC1 ZINC000257208587 396038375 /nfs/dbraw/zinc/03/83/75/396038375.db2.gz BMTLRWHZILBYJG-ZDUSSCGKSA-N 1 3 305.369 0.420 40 0 DCABHO C(COCCSC1=[NH+]CCN1)OCCSC1=NCCN1 ZINC000001680762 395681184 /nfs/dbraw/zinc/68/11/84/395681184.db2.gz LVVNXEJGLLYPQJ-UHFFFAOYSA-N 1 3 318.468 0.404 40 0 DCABHO COc1ccc(CN(C)C[C@@]2(O)CCN(C(=O)CC[NH3+])C2)cc1 ZINC000257318571 203042506 /nfs/dbraw/zinc/04/25/06/203042506.db2.gz VOMYVTOHNYGCBZ-KRWDZBQOSA-N 1 3 321.421 0.439 40 0 DCABHO CCN(Cc1ccncc1)C[C@]1(O)CCN(C(=O)C[NH2+]C)C1 ZINC000257247755 396042579 /nfs/dbraw/zinc/04/25/79/396042579.db2.gz JAHYGVNEALVHCK-MRXNPFEDSA-N 1 3 306.410 0.086 40 0 DCABHO CCOC(=O)CN1CCCN(C)CCN(C)CCC[NH2+]CC1 ZINC000068605104 396061010 /nfs/dbraw/zinc/06/10/10/396061010.db2.gz DFXBPJHSWMEMAX-UHFFFAOYSA-N 1 3 314.474 0.099 40 0 DCABHO CNCC(=O)NCCCCCCCCCCNC(=O)C[NH2+]C ZINC000004945825 181177749 /nfs/dbraw/zinc/17/77/49/181177749.db2.gz LUVSPNQQIDWFMU-UHFFFAOYSA-N 1 3 314.474 0.778 40 0 DCABHO COc1ccc(CN(C)C[C@]2(O)CCN(C(=O)CC[NH3+])C2)cc1 ZINC000257318572 203043781 /nfs/dbraw/zinc/04/37/81/203043781.db2.gz VOMYVTOHNYGCBZ-QGZVFWFLSA-N 1 3 321.421 0.439 40 0 DCABHO Cn1cccc1C(=O)N1CCN2C[C@H](OCC[NH+](C)C)C[C@H]2C1 ZINC000096063743 395742744 /nfs/dbraw/zinc/74/27/44/395742744.db2.gz KTUMSTVHXNHSIU-LSDHHAIUSA-N 1 3 320.437 0.502 40 0 DCABHO CN(C)Cc1ccc(C(=O)N2CC[C@@](O)(C[NH+](C)C)C2)cc1 ZINC000257242981 396042469 /nfs/dbraw/zinc/04/24/69/396042469.db2.gz IFBCZOVFEPVQNF-QGZVFWFLSA-N 1 3 305.422 0.887 40 0 DCABHO CC[N@H+](Cc1ccncc1)C[C@]1(O)CCCN(C(=O)CN)CC1 ZINC000257341117 203062689 /nfs/dbraw/zinc/06/26/89/203062689.db2.gz ZIWSVAOYNODJNZ-KRWDZBQOSA-N 1 3 320.437 0.606 40 0 DCABHO CC[N@@H+](Cc1ccncc1)C[C@]1(O)CCCN(C(=O)CN)CC1 ZINC000257341117 203062691 /nfs/dbraw/zinc/06/26/91/203062691.db2.gz ZIWSVAOYNODJNZ-KRWDZBQOSA-N 1 3 320.437 0.606 40 0 DCABHO COCCN1CCC(NC(=O)N2CC[C@H]([NH+]3CCCC3)C2)CC1 ZINC000171053277 158379299 /nfs/dbraw/zinc/37/92/99/158379299.db2.gz JNHKCUBVJPSTDL-INIZCTEOSA-N 1 3 324.469 0.977 40 0 DCABHO C[N@H+](CC1CCN(Cc2ccoc2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291506 396648597 /nfs/dbraw/zinc/64/85/97/396648597.db2.gz PNNGOYSEZHOJEH-ZACQAIPSSA-N 1 3 324.421 0.544 40 0 DCABHO C[N@@H+](CC1CCN(Cc2ccoc2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291506 396648598 /nfs/dbraw/zinc/64/85/98/396648598.db2.gz PNNGOYSEZHOJEH-ZACQAIPSSA-N 1 3 324.421 0.544 40 0 DCABHO CC[N@H+](Cc1ccncc1)C[C@@]1(O)CCCN(C(=O)CN)CC1 ZINC000257341118 203062056 /nfs/dbraw/zinc/06/20/56/203062056.db2.gz ZIWSVAOYNODJNZ-QGZVFWFLSA-N 1 3 320.437 0.606 40 0 DCABHO CC[N@@H+](Cc1ccncc1)C[C@@]1(O)CCCN(C(=O)CN)CC1 ZINC000257341118 203062058 /nfs/dbraw/zinc/06/20/58/203062058.db2.gz ZIWSVAOYNODJNZ-QGZVFWFLSA-N 1 3 320.437 0.606 40 0 DCABHO C[N@H+](Cc1ccc(F)cc1)C[C@@]1(O)CCCN(C(=O)CN)CC1 ZINC000257321593 203044313 /nfs/dbraw/zinc/04/43/13/203044313.db2.gz WCGXXFJSFCVQRE-QGZVFWFLSA-N 1 3 323.412 0.960 40 0 DCABHO C[N@@H+](Cc1ccc(F)cc1)C[C@@]1(O)CCCN(C(=O)CN)CC1 ZINC000257321593 203044316 /nfs/dbraw/zinc/04/43/16/203044316.db2.gz WCGXXFJSFCVQRE-QGZVFWFLSA-N 1 3 323.412 0.960 40 0 DCABHO Cc1cnc(N2CCN3C[C@H](OCC[NH+](C)C)C[C@H]3C2)nc1 ZINC000096183170 395747158 /nfs/dbraw/zinc/74/71/58/395747158.db2.gz FJHHFGFVUREYJA-LSDHHAIUSA-N 1 3 305.426 0.626 40 0 DCABHO C[NH+](C)C/C=C/C(=O)N1CC[C@@H]2[C@H](C1)CCCCN2CC(N)=O ZINC000585289562 396647685 /nfs/dbraw/zinc/64/76/85/396647685.db2.gz KBHBRIDBXGDKIQ-SJKUQHEZSA-N 1 3 322.453 0.293 40 0 DCABHO CN(C)C/C=C/C(=O)N(C)[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000585289741 396647760 /nfs/dbraw/zinc/64/77/60/396647760.db2.gz MWOVYKLXVUNYFC-FLNGQWPJSA-N 1 3 309.454 0.940 40 0 DCABHO COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1N1CC[NH2+]CC1 ZINC000022462487 182322404 /nfs/dbraw/zinc/32/24/04/182322404.db2.gz FJYKRHNTBHJIFD-HZPDHXFCSA-N 1 3 303.406 0.565 40 0 DCABHO C[N@H+](Cc1ccc(F)cc1)C[C@]1(O)CCCN(C(=O)CN)CC1 ZINC000257321592 396046060 /nfs/dbraw/zinc/04/60/60/396046060.db2.gz WCGXXFJSFCVQRE-KRWDZBQOSA-N 1 3 323.412 0.960 40 0 DCABHO C[N@@H+](Cc1ccc(F)cc1)C[C@]1(O)CCCN(C(=O)CN)CC1 ZINC000257321592 396046063 /nfs/dbraw/zinc/04/60/63/396046063.db2.gz WCGXXFJSFCVQRE-KRWDZBQOSA-N 1 3 323.412 0.960 40 0 DCABHO CN(CCC(=O)N1C[C@@H](O)[C@H]([NH+](C)C)C1)Cc1cccnc1 ZINC000257329053 203052789 /nfs/dbraw/zinc/05/27/89/203052789.db2.gz XIERNRUFLLKKQO-HUUCEWRRSA-N 1 3 306.410 0.037 40 0 DCABHO COCCN1CCC(NC(=O)N2CC[C@@H]([NH+]3CCCC3)C2)CC1 ZINC000171053282 158379966 /nfs/dbraw/zinc/37/99/66/158379966.db2.gz JNHKCUBVJPSTDL-MRXNPFEDSA-N 1 3 324.469 0.977 40 0 DCABHO