smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCCN(Cc3cc(Cl)ccc3O)C2)C1=O ZINC000761982063 1077790129 /nfs/dbraw/zinc/79/01/29/1077790129.db2.gz RGSYWBHQTCELOG-CYBMUJFWSA-N 0 1 408.842 0.547 20 10 HCCDMN CN1C(=O)C(=O)N(CC(=O)N[C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)C1=O ZINC000761982064 1077790306 /nfs/dbraw/zinc/79/03/06/1077790306.db2.gz RGSYWBHQTCELOG-ZDUSSCGKSA-N 0 1 408.842 0.547 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)C(=O)Nc3cnn(C)c3)CC2)cc1 ZINC000762410493 1077848186 /nfs/dbraw/zinc/84/81/86/1077848186.db2.gz VRDJBMPHQCUMSR-UHFFFAOYSA-N 0 1 400.483 0.696 20 10 HCCDMN CCN1CCN(c2ccc(CNC(=O)c3ccc(S(N)(=O)=O)nc3)cc2F)CC1 ZINC000762744749 1077892261 /nfs/dbraw/zinc/89/22/61/1077892261.db2.gz ODTWADQMESVALN-UHFFFAOYSA-N 0 1 421.498 0.940 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)N3CC[C@H](NC(N)=O)C3)CC2)cc1 ZINC000763001707 1077990098 /nfs/dbraw/zinc/99/00/98/1077990098.db2.gz MLHPOIOAQDFINQ-INIZCTEOSA-N 0 1 404.515 0.660 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)N3CC[C@@H](NC(N)=O)C3)CC2)cc1 ZINC000763001708 1077990632 /nfs/dbraw/zinc/99/06/32/1077990632.db2.gz MLHPOIOAQDFINQ-MRXNPFEDSA-N 0 1 404.515 0.660 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)Cn3cc([C@H](C)O)nn3)CC2)cc1 ZINC000763010373 1077993617 /nfs/dbraw/zinc/99/36/17/1077993617.db2.gz RJVXCFWJWSBRBX-INIZCTEOSA-N 0 1 402.499 0.669 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)Cn3cc([C@@H](C)O)nn3)CC2)cc1 ZINC000763010375 1077993895 /nfs/dbraw/zinc/99/38/95/1077993895.db2.gz RJVXCFWJWSBRBX-MRXNPFEDSA-N 0 1 402.499 0.669 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)C3=NN(CCO)C(=O)CC3)CC2)cc1 ZINC000765465218 1079442704 /nfs/dbraw/zinc/44/27/04/1079442704.db2.gz JWSIGHZOSSGHCT-UHFFFAOYSA-N 0 1 417.510 0.294 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)CCS(=O)(=O)N(C)C)CC2)cc1 ZINC000765466416 1079440442 /nfs/dbraw/zinc/44/04/42/1079440442.db2.gz VEWMIVZAWAJPEY-UHFFFAOYSA-N 0 1 412.556 0.605 20 10 HCCDMN CN(C)c1ccc(CNC(=O)C(=O)NCc2ccnc(N3CCN(C)CC3)c2)cc1 ZINC000785432593 1079419639 /nfs/dbraw/zinc/41/96/39/1079419639.db2.gz DTMCSZKNZQQBCR-UHFFFAOYSA-N 0 1 410.522 0.832 20 10 HCCDMN CN(C)c1ccc(CNC(=O)C(=O)NCc2cccnc2N2CCN(C)CC2)cc1 ZINC000785438986 1079559949 /nfs/dbraw/zinc/55/99/49/1079559949.db2.gz JKYVTDGQOSVBPP-UHFFFAOYSA-N 0 1 410.522 0.832 20 10 HCCDMN CN(C)c1ccc(CNC(=O)C(=O)NCc2ccc(N3CCN(C)CC3)nc2)cc1 ZINC000785439541 1079773955 /nfs/dbraw/zinc/77/39/55/1079773955.db2.gz QOFXNOSRMHKYRU-UHFFFAOYSA-N 0 1 410.522 0.832 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)Cn3nc4ccccn4c3=O)CC2)cc1 ZINC000914445637 1077603441 /nfs/dbraw/zinc/60/34/41/1077603441.db2.gz DHODHILNJBECAK-UHFFFAOYSA-N 0 1 424.505 0.833 20 10 HCCDMN COCCN1C[C@H](C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)CC1=O ZINC000914467395 1077617973 /nfs/dbraw/zinc/61/79/73/1077617973.db2.gz GFAKQMJUPFUECQ-GOSISDBHSA-N 0 1 418.538 0.818 20 10 HCCDMN COCCN1C[C@@H](C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)CC1=O ZINC000914467397 1077617482 /nfs/dbraw/zinc/61/74/82/1077617482.db2.gz GFAKQMJUPFUECQ-SFHVURJKSA-N 0 1 418.538 0.818 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)c3cn(C)c(=O)[nH]c3=O)CC2)cc1 ZINC000915828696 1078003885 /nfs/dbraw/zinc/00/38/85/1078003885.db2.gz BQKRLUPWJYPWKN-UHFFFAOYSA-N 0 1 401.467 0.437 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)[C@@H](C)N3C(=O)CCC3=O)CC2)cc1 ZINC000916040831 1078057364 /nfs/dbraw/zinc/05/73/64/1078057364.db2.gz JJBWPLISPAJDCG-MRXNPFEDSA-N 0 1 402.495 0.861 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)CN3CCCS3(=O)=O)CC2)cc1 ZINC000916040884 1078057922 /nfs/dbraw/zinc/05/79/22/1078057922.db2.gz OIMKKBRKAFUVQP-UHFFFAOYSA-N 0 1 410.540 0.359 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)CN3CCS(=O)(=O)CC3)CC2)cc1 ZINC000916132511 1078066689 /nfs/dbraw/zinc/06/66/89/1078066689.db2.gz CKQBOXKLGOSOKT-UHFFFAOYSA-N 0 1 424.567 0.054 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)NC[C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000916196350 1078072794 /nfs/dbraw/zinc/07/27/94/1078072794.db2.gz BTISTFOGKPIBJZ-KRWDZBQOSA-N 0 1 424.567 0.941 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)NC[C@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000916196351 1078072823 /nfs/dbraw/zinc/07/28/23/1078072823.db2.gz BTISTFOGKPIBJZ-QGZVFWFLSA-N 0 1 424.567 0.941 20 10 HCCDMN CN(C)C(=O)CN1CCN(C(=O)CN(Cc2ccc(N(C)C)cc2)C2CC2)CC1 ZINC000917073952 1078198514 /nfs/dbraw/zinc/19/85/14/1078198514.db2.gz JMVSAXHPINCWSY-UHFFFAOYSA-N 0 1 401.555 0.949 20 10 HCCDMN CCOC(=O)c1cnn2c1[nH]c(CN1CCC(C(=O)NCCOC)CC1)cc2=O ZINC000917093098 1078208715 /nfs/dbraw/zinc/20/87/15/1078208715.db2.gz AGFDXTOAVCUNNA-UHFFFAOYSA-N 0 1 405.455 0.586 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(S(N)(=O)=O)o3)CC2)cc1 ZINC000917938925 1078351369 /nfs/dbraw/zinc/35/13/69/1078351369.db2.gz NHNAUHDFRZRWPJ-UHFFFAOYSA-N 0 1 422.507 0.878 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)CCN3CCCS3(=O)=O)CC2)cc1 ZINC000918208373 1078372776 /nfs/dbraw/zinc/37/27/76/1078372776.db2.gz CFSZGQCXEFRPED-UHFFFAOYSA-N 0 1 424.567 0.749 20 10 HCCDMN CN(CC(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1)c1ncnc2[nH]cnc21 ZINC000918671576 1078530998 /nfs/dbraw/zinc/53/09/98/1078530998.db2.gz DWXRNCWKUYDGSG-HNNXBMFYSA-N 0 1 422.493 0.807 20 10 HCCDMN CN(CC(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1)c1ncnc2[nH]cnc21 ZINC000918671577 1078531894 /nfs/dbraw/zinc/53/18/94/1078531894.db2.gz DWXRNCWKUYDGSG-OAHLLOKOSA-N 0 1 422.493 0.807 20 10 HCCDMN CCOC(=O)c1cnn2c1[nH]c(CN1CCC(C(=O)NCCCOC)CC1)cc2=O ZINC000918739008 1078561440 /nfs/dbraw/zinc/56/14/40/1078561440.db2.gz SMDMRJGMJONOKB-UHFFFAOYSA-N 0 1 419.482 0.976 20 10 HCCDMN CCOC(=O)c1cnn2c1[nH]c(CN1CCC[C@H](C(=O)N3CCOCC3)C1)cc2=O ZINC000919804367 1079010895 /nfs/dbraw/zinc/01/08/95/1079010895.db2.gz MBVYVYHRJLBTEX-AWEZNQCLSA-N 0 1 417.466 0.682 20 10 HCCDMN CCOC(=O)c1cnn2c1[nH]c(CN1CCC[C@@H](C(=O)N3CCOCC3)C1)cc2=O ZINC000919804368 1079010666 /nfs/dbraw/zinc/01/06/66/1079010666.db2.gz MBVYVYHRJLBTEX-CQSZACIVSA-N 0 1 417.466 0.682 20 10 HCCDMN CN1CCN(c2ccc(CNC(=O)c3cc(NS(C)(=O)=O)ccc3O)cn2)CC1 ZINC000919810253 1079018273 /nfs/dbraw/zinc/01/82/73/1079018273.db2.gz LGSBFBDMTHUXBU-UHFFFAOYSA-N 0 1 419.507 0.841 20 10 HCCDMN COCCN1C(=O)C(=CNc2ccc(N3CC[NH+](C)CC3)cc2)C(=O)[N-]C1=S ZINC000920979461 1079216782 /nfs/dbraw/zinc/21/67/82/1079216782.db2.gz ODPDMEVSVZNLBH-DTQAZKPQSA-N 0 1 403.508 0.624 20 10 HCCDMN COCCN1C(=O)C(=CNc2ccc(N3CC[NH+](C)CC3)cc2)C(=O)[N-]C1=S ZINC000920979462 1079216733 /nfs/dbraw/zinc/21/67/33/1079216733.db2.gz ODPDMEVSVZNLBH-SSZFMOIBSA-N 0 1 403.508 0.624 20 10 HCCDMN COCCN1C(=O)C(=CNC[C@H](c2cccc(OC)c2)[NH+](C)C)C(=O)[N-]C1=S ZINC000920980308 1079217115 /nfs/dbraw/zinc/21/71/15/1079217115.db2.gz IIBUXQKTBCVTPZ-RBFDBLARSA-N 0 1 406.508 0.661 20 10 HCCDMN COCCN1C(=O)C(=CNC[C@@H](c2cccc(OC)c2)[NH+](C)C)C(=O)[N-]C1=S ZINC000920980309 1079216979 /nfs/dbraw/zinc/21/69/79/1079216979.db2.gz IIBUXQKTBCVTPZ-SFKKXYGYSA-N 0 1 406.508 0.661 20 10 HCCDMN COCCN1C(=O)C(=CNC[C@H](c2cccc(OC)c2)[NH+](C)C)C(=O)[N-]C1=S ZINC000920980310 1079216994 /nfs/dbraw/zinc/21/69/94/1079216994.db2.gz IIBUXQKTBCVTPZ-UVQBRAAOSA-N 0 1 406.508 0.661 20 10 HCCDMN COCCN1C(=O)C(=CNc2ccc(N3CC[NH+](C)CC3)cc2C)C(=O)[N-]C1=S ZINC000920980411 1079217035 /nfs/dbraw/zinc/21/70/35/1079217035.db2.gz MLBLLGLORLRMLU-DTQAZKPQSA-N 0 1 417.535 0.932 20 10 HCCDMN COc1ccc(N2CCN(CCCNC(=O)CN3CC(=O)N(C)C3=O)CC2)cc1 ZINC001124517144 1078996833 /nfs/dbraw/zinc/99/68/33/1078996833.db2.gz MMSNVASXBZVCER-UHFFFAOYSA-N 0 1 403.483 0.218 20 10 HCCDMN CN1CCN(c2ccc(CNC(=O)N3CCC(C(=O)NCCO)CC3)cc2)CC1 ZINC001687441200 1078808818 /nfs/dbraw/zinc/80/88/18/1078808818.db2.gz DODIHUDORNRVPZ-UHFFFAOYSA-N 0 1 403.527 0.469 20 10 HCCDMN CCNS(=O)(=O)[C@@H]1CCN(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)C1 ZINC001687441359 1078809227 /nfs/dbraw/zinc/80/92/27/1078809227.db2.gz KIHHLARXCDPQCA-GOSISDBHSA-N 0 1 409.556 0.662 20 10 HCCDMN CCNS(=O)(=O)[C@H]1CCN(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)C1 ZINC001687441360 1078809115 /nfs/dbraw/zinc/80/91/15/1078809115.db2.gz KIHHLARXCDPQCA-SFHVURJKSA-N 0 1 409.556 0.662 20 10 HCCDMN CCN1C(=O)[C@H]2CN(C(=O)NCc3ccc(N4CCN(C)CC4)cc3)CCN2C1=O ZINC001687441392 1078809915 /nfs/dbraw/zinc/80/99/15/1078809915.db2.gz LNTUPWLBQSHDBW-GOSISDBHSA-N 0 1 414.510 0.616 20 10 HCCDMN CCN1C(=O)[C@@H]2CN(C(=O)NCc3ccc(N4CCN(C)CC4)cc3)CCN2C1=O ZINC001687441393 1078809820 /nfs/dbraw/zinc/80/98/20/1078809820.db2.gz LNTUPWLBQSHDBW-SFHVURJKSA-N 0 1 414.510 0.616 20 10 HCCDMN CN1CCN(c2ccc(CNC(=O)N3CCC(C(=O)NCCCO)CC3)cc2)CC1 ZINC001687441444 1078810162 /nfs/dbraw/zinc/81/01/62/1078810162.db2.gz NBNUFLOSXGGZLM-UHFFFAOYSA-N 0 1 417.554 0.859 20 10 HCCDMN CN1CCN(c2ccc(CNC(=O)N3CCC4(CC3)C[C@H](O)CNC4=O)cc2)CC1 ZINC001687441556 1078810233 /nfs/dbraw/zinc/81/02/33/1078810233.db2.gz QRZNSCRJYAPZAM-IBGZPJMESA-N 0 1 415.538 0.611 20 10 HCCDMN CN1CCN(c2ccc(CNC(=O)N3CCC4(CC3)C[C@@H](O)CNC4=O)cc2)CC1 ZINC001687441557 1078810180 /nfs/dbraw/zinc/81/01/80/1078810180.db2.gz QRZNSCRJYAPZAM-LJQANCHMSA-N 0 1 415.538 0.611 20 10 HCCDMN CN1CCN(c2ccc(CNC(=O)N3CCN(C(C)(C)C(N)=O)CC3)cc2)CC1 ZINC001687441581 1078810644 /nfs/dbraw/zinc/81/06/44/1078810644.db2.gz RORJZTQVCZBIRK-UHFFFAOYSA-N 0 1 402.543 0.530 20 10 HCCDMN COC(=O)[C@H]1CN(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)C[C@H]1C(=O)OC ZINC001687443489 1078878034 /nfs/dbraw/zinc/87/80/34/1078878034.db2.gz IQBKSISWVDTWNX-HDICACEKSA-N 0 1 418.494 0.542 20 10 HCCDMN COC(=O)[C@@H]1CN(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)C[C@H]1C(=O)OC ZINC001687443490 1078878044 /nfs/dbraw/zinc/87/80/44/1078878044.db2.gz IQBKSISWVDTWNX-QZTJIDSGSA-N 0 1 418.494 0.542 20 10 HCCDMN COC(=O)[C@H]1CN(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)C[C@@H]1C(=O)OC ZINC001687443491 1078877894 /nfs/dbraw/zinc/87/78/94/1078877894.db2.gz IQBKSISWVDTWNX-ROUUACIJSA-N 0 1 418.494 0.542 20 10 HCCDMN COC(OC)C(=O)N1CCN(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)CC1 ZINC001687443870 1078886170 /nfs/dbraw/zinc/88/61/70/1078886170.db2.gz WORLTKIRWOUURJ-UHFFFAOYSA-N 0 1 419.526 0.411 20 10 HCCDMN