smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccnc1CN1CCC[C@@H](c2csc(Nc3ccc(C#N)nc3)n2)C1 ZINC000585294548 570717059 /nfs/dbraw/zinc/71/70/59/570717059.db2.gz IFDCWLVQWMZHLZ-MRXNPFEDSA-N 0 3 390.516 3.658 40 30 GHEBHN C#CCOc1cccc(CN2CCC3(CC2)OCCc2cnc(C(C)C)nc23)c1 ZINC000012220561 570236211 /nfs/dbraw/zinc/23/62/11/570236211.db2.gz CXVBAXARDVCPHT-UHFFFAOYSA-N 0 3 391.515 3.676 40 30 GHEBHN CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NC1CCC1)C2 ZINC000049171703 519346706 /nfs/dbraw/zinc/34/67/06/519346706.db2.gz LSBPHCXTPXWCKI-SFTDATJTSA-N 0 3 377.532 3.935 40 30 biogenic,in-vitro GHEBHN C=CCOc1ccc(NC(=S)NCCCN2CCc3ccccc3C2)cc1 ZINC000225743937 526893713 /nfs/dbraw/zinc/89/37/13/526893713.db2.gz MBPAPUXDJLGVCQ-UHFFFAOYSA-N 0 3 381.545 3.986 40 30 GHEBHN C=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(C)cc2)CC1 ZINC000039772804 570446604 /nfs/dbraw/zinc/44/66/04/570446604.db2.gz YJLRFWWHIVMZML-UHFFFAOYSA-N 0 3 391.515 3.762 40 30 GHEBHN C#CCOc1cccc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2OC)C3)c1 ZINC000012293155 570236145 /nfs/dbraw/zinc/23/61/45/570236145.db2.gz PCKZTMGXFAHPAH-VXMMSVGHSA-N 0 3 377.484 3.722 40 30 GHEBHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Cl)c1 ZINC000022078435 524054912 /nfs/dbraw/zinc/05/49/12/524054912.db2.gz UPBLKTOHFOWGML-IBGZPJMESA-N 0 3 398.890 3.870 40 30 GHEBHN CC(C)C[C@@H]1N[C@H](C(=O)NCc2ccc(C#N)cc2)Cc2c[nH]c3cccc1c23 ZINC000049171362 560084361 /nfs/dbraw/zinc/08/43/61/560084361.db2.gz ZKIDLKUYPBOMOS-VXKWHMMOSA-N 0 3 386.499 3.957 40 30 biogenic,in-vitro GHEBHN Cc1ccc(S(=O)(=O)OC[C@@H]2CN(C)CC[C@H]2c2ccc(F)cc2)cc1 ZINC000022065663 570303958 /nfs/dbraw/zinc/30/39/58/570303958.db2.gz LYVSPZZHZZMALL-PXNSSMCTSA-N 0 3 377.481 3.575 40 30 in-vitro GHEBHN N#Cc1cccc(CN2C[C@@H]3Cc4cnc(NCc5ccccc5)nc4[C@H]3C2)c1 ZINC000306142448 206207069 /nfs/dbraw/zinc/20/70/69/206207069.db2.gz WZLRZRWTRXWEHQ-VXKWHMMOSA-N 0 3 381.483 3.732 40 30 GHEBHN N#Cc1cccc(CN2C[C@@H]3Cc4cnc(NCc5ccccc5)nc4[C@@H]3C2)c1 ZINC000306142446 206207418 /nfs/dbraw/zinc/20/74/18/206207418.db2.gz WZLRZRWTRXWEHQ-FCHUYYIVSA-N 0 3 381.483 3.732 40 30 GHEBHN C#CCOc1ccccc1CN1[C@@H]2CC[C@H]1CC(O)(c1ccccc1OC)C2 ZINC000012345654 570236739 /nfs/dbraw/zinc/23/67/39/570236739.db2.gz SHXYWAPSDQKEMD-VXMMSVGHSA-N 0 3 377.484 3.722 40 30 GHEBHN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000038855757 570252122 /nfs/dbraw/zinc/25/21/22/570252122.db2.gz NZJCWKKIQMDXFI-GOSISDBHSA-N 0 3 395.478 3.592 40 30 GHEBHN C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000008300630 890148981 /nfs/dbraw/zinc/14/89/81/890148981.db2.gz BAFMIEIAHFMKQX-CMKODMSKSA-N 0 3 375.472 3.944 40 30 biogenic,in-vitro GHEBHN COCCOC(=O)Oc1ccc(C2C(F)=C(N)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000106461775 855235436 /nfs/dbraw/zinc/23/54/36/855235436.db2.gz KMOWEAGSDDGXQY-MRXNPFEDSA-N 0 3 389.423 3.771 40 30 GHEBHN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000038855759 570252325 /nfs/dbraw/zinc/25/23/25/570252325.db2.gz NZJCWKKIQMDXFI-SFHVURJKSA-N 0 3 395.478 3.592 40 30 GHEBHN N=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225235081 231033416 /nfs/dbraw/zinc/03/34/16/231033416.db2.gz OBDYMRMUSMYFSW-UHFFFAOYSA-N 0 3 375.432 3.939 40 30 GHEBHN Cc1cccnc1CN1CCC[C@H](c2csc(Nc3ccc(C#N)nc3)n2)C1 ZINC000585294544 570718536 /nfs/dbraw/zinc/71/85/36/570718536.db2.gz IFDCWLVQWMZHLZ-INIZCTEOSA-N 0 3 390.516 3.658 40 30 GHEBHN C=CCOc1c(Br)cc(CNC[C@@H](O)c2ccccc2)cc1OC ZINC000022076661 519002131 /nfs/dbraw/zinc/00/21/31/519002131.db2.gz CTRSVYBCCFVISJ-QGZVFWFLSA-N 0 3 392.293 3.846 40 30 GHEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(C)cc1Br ZINC000008254588 560107841 /nfs/dbraw/zinc/10/78/41/560107841.db2.gz PIKGJYXBYADXFM-SOUVJXGZSA-N 0 3 394.382 3.940 40 30 biogenic,in-vitro GHEBHN CCCCCCCCSC[C@@H](O)CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000002090618 520045920 /nfs/dbraw/zinc/04/59/20/520045920.db2.gz XVCNYYCPAKHFJJ-AABGKKOBSA-N 0 3 392.609 3.722 40 30 GHEBHN C=C(C)COc1cccc(CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)c1 ZINC000012188220 206245475 /nfs/dbraw/zinc/24/54/75/206245475.db2.gz OGFHPQSMYZUHJH-UHFFFAOYSA-N 0 3 381.472 3.854 40 30 GHEBHN CCC1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000004537473 570382622 /nfs/dbraw/zinc/38/26/22/570382622.db2.gz RSDGPMFRGUVSHS-UHHPSXQGSA-N 0 3 394.905 3.943 40 30 GHEBHN C#CCOc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2OC)C3)cc1 ZINC000012345083 570236560 /nfs/dbraw/zinc/23/65/60/570236560.db2.gz NIRVHYAZVWONFP-VXMMSVGHSA-N 0 3 377.484 3.722 40 30 GHEBHN Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3ccncc3)CC2)n1 ZINC000585293949 570263564 /nfs/dbraw/zinc/26/35/64/570263564.db2.gz CAJALBAPZDWSTG-UHFFFAOYSA-N 0 3 385.475 3.570 40 30 GHEBHN Cc1nc(Cl)nc(C(C#N)c2nc3ccccc3n2C)c1Br ZINC000005336451 570434361 /nfs/dbraw/zinc/43/43/61/570434361.db2.gz XPXNEBRMYDAMIT-VIFPVBQESA-N 0 3 376.645 3.743 40 30 GHEBHN C#CCOc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)cc1OC ZINC000012345257 570236641 /nfs/dbraw/zinc/23/66/41/570236641.db2.gz IUNVXCFPEZKXBQ-SVGJNIJCSA-N 0 3 395.474 3.861 40 30 GHEBHN C#CCOc1ccc(CN2CCC(O)(c3ccc(C)cc3)CC2)cc1OCC ZINC000012330658 570237091 /nfs/dbraw/zinc/23/70/91/570237091.db2.gz JKAYAXLDCXVVCK-UHFFFAOYSA-N 0 3 379.500 3.889 40 30 GHEBHN N#Cc1cccc(C(=O)N2CC[C@]3(C2)CCCN(CCOc2ccccc2)C3)c1 ZINC000096216373 208287443 /nfs/dbraw/zinc/28/74/43/208287443.db2.gz QJAPXDHKMZZIHC-XMMPIXPASA-N 0 3 389.499 3.565 40 30 GHEBHN CN1CCC(Oc2ccc(CNC(=S)Nc3ccc(CC#N)cc3)cc2)CC1 ZINC000225772475 530050902 /nfs/dbraw/zinc/05/09/02/530050902.db2.gz PSRKSAFQBOIXOQ-UHFFFAOYSA-N 0 3 394.544 3.712 40 30 GHEBHN CCc1ccc(S(=O)(=O)/N=C2/SC(CC)C(=O)N2c2ccccc2)cc1 ZINC000004538107 570382643 /nfs/dbraw/zinc/38/26/43/570382643.db2.gz VIEATHUZUHWCKL-NRTINQSCSA-N 0 3 388.514 3.852 40 30 GHEBHN CCC1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000004537466 570382627 /nfs/dbraw/zinc/38/26/27/570382627.db2.gz RSDGPMFRGUVSHS-QFPXGYFVSA-N 0 3 394.905 3.943 40 30 GHEBHN C=CCN1CCN(CC2CC2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015356 518865503 /nfs/dbraw/zinc/86/55/03/518865503.db2.gz ZELIYZMTTAWODO-QHCPKHFHSA-N 0 3 375.516 3.648 40 30 GHEBHN C=CCSc1nnc(NC(=O)C2CCN(Cc3ccccc3C)CC2)s1 ZINC000224400063 570401201 /nfs/dbraw/zinc/40/12/01/570401201.db2.gz RQVUBLOVCJTARP-UHFFFAOYSA-N 0 3 388.562 3.975 40 30 GHEBHN COCCOC(=O)Oc1ccc(C2C(F)=C(N)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000106461772 570492506 /nfs/dbraw/zinc/49/25/06/570492506.db2.gz KMOWEAGSDDGXQY-INIZCTEOSA-N 0 3 389.423 3.771 40 30 GHEBHN Cc1cccc(CN2CCO[C@@]3(C2)CCCN(Cc2cccc(C#N)c2)CC3)n1 ZINC000306134391 212052036 /nfs/dbraw/zinc/05/20/36/212052036.db2.gz NLRGTKGSVUSQQT-DEOSSOPVSA-N 0 3 390.531 3.519 40 30 GHEBHN N#Cc1cccc(C(=O)N2CC[C@@]3(C2)CCCN(CCOc2ccccc2)C3)c1 ZINC000096216369 211320057 /nfs/dbraw/zinc/32/00/57/211320057.db2.gz QJAPXDHKMZZIHC-DEOSSOPVSA-N 0 3 389.499 3.565 40 30 GHEBHN Cc1cccnc1CN1CCC(c2cc(Nc3ccc(C#N)nc3)nc(C)n2)CC1 ZINC000585294444 570719267 /nfs/dbraw/zinc/71/92/67/570719267.db2.gz FPHLCPJIVZRJDR-UHFFFAOYSA-N 0 3 399.502 3.878 40 30 GHEBHN C#CCOc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)cc1OC ZINC000012345247 570237073 /nfs/dbraw/zinc/23/70/73/570237073.db2.gz DVZRVENLHWSKQL-QRQCMCJISA-N 0 3 395.474 3.861 40 30 GHEBHN CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)C1c1ccccc1[N+](=O)[O-] ZINC000036619674 570893764 /nfs/dbraw/zinc/89/37/64/570893764.db2.gz BVHDDKQTGDJQSS-SFHVURJKSA-N 0 3 396.399 3.592 40 30 GHEBHN C=CCOc1ccc(C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217036557 209181583 /nfs/dbraw/zinc/18/15/83/209181583.db2.gz WNLAMTNJAWZUCH-UHFFFAOYSA-N 0 3 380.488 3.654 40 30 GHEBHN C=CCc1cccc(C[NH+]2CCC(NC(C)=O)(c3ccccc3F)CC2)c1[O-] ZINC000012344742 570236582 /nfs/dbraw/zinc/23/65/82/570236582.db2.gz QQDVDQUFXWDKHR-UHFFFAOYSA-N 0 3 382.479 3.887 40 30 GHEBHN N#Cc1cccc(CN2C[C@@H]3c4nc(NCc5ccccc5)ncc4C[C@@H]3C2)c1 ZINC000306142449 212055604 /nfs/dbraw/zinc/05/56/04/212055604.db2.gz WZLRZRWTRXWEHQ-YADHBBJMSA-N 0 3 381.483 3.732 40 30 GHEBHN C=CCOc1ccccc1CN1CCC[C@@H](c2cc(N)n3nc(C)cc3n2)C1 ZINC000019129347 209172842 /nfs/dbraw/zinc/17/28/42/209172842.db2.gz IHIFZMILNNWFKJ-QGZVFWFLSA-N 0 3 377.492 3.564 40 30 GHEBHN C#CCOc1ccccc1CN1[C@@H]2CC[C@H]1CC(O)(c1ccc(OC)cc1)C2 ZINC000012345665 570237162 /nfs/dbraw/zinc/23/71/62/570237162.db2.gz JBYKPYZVLDVKCA-SVGJNIJCSA-N 0 3 377.484 3.722 40 30 GHEBHN C=CCn1cc(CN2CCC3(CC2)NC(=O)c2ccccc2O3)c2ccccc21 ZINC000012146022 209164652 /nfs/dbraw/zinc/16/46/52/209164652.db2.gz MEWAPLMLYIAYPJ-UHFFFAOYSA-N 0 3 387.483 3.942 40 30 GHEBHN CN1CCC(N=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)CC1 ZINC000006712455 523749220 /nfs/dbraw/zinc/74/92/20/523749220.db2.gz JRHODJBAZOWNIH-UHFFFAOYSA-N 0 3 388.479 3.852 40 30 GHEBHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Cl)c1 ZINC000022078440 524054852 /nfs/dbraw/zinc/05/48/52/524054852.db2.gz UPBLKTOHFOWGML-LJQANCHMSA-N 0 3 398.890 3.870 40 30 GHEBHN C=CCOc1c(Br)cc(CNC[C@H](O)c2ccccc2)cc1OC ZINC000022076662 209176049 /nfs/dbraw/zinc/17/60/49/209176049.db2.gz CTRSVYBCCFVISJ-KRWDZBQOSA-N 0 3 392.293 3.846 40 30 GHEBHN CCCCCCCCSC[C@H](O)CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000002090617 520045182 /nfs/dbraw/zinc/04/51/82/520045182.db2.gz XVCNYYCPAKHFJJ-HSALFYBXSA-N 0 3 392.609 3.722 40 30 GHEBHN CCc1ccc(S(=O)(=O)/N=C2/SC(CC)C(=O)N2c2ccccc2)cc1 ZINC000004538109 570382595 /nfs/dbraw/zinc/38/25/95/570382595.db2.gz VIEATHUZUHWCKL-NHKNDPDJSA-N 0 3 388.514 3.852 40 30 GHEBHN Cc1nc(Cl)nc(C(C#N)c2nc3ccccc3n2C)c1Br ZINC000005336446 570434371 /nfs/dbraw/zinc/43/43/71/570434371.db2.gz XPXNEBRMYDAMIT-SECBINFHSA-N 0 3 376.645 3.743 40 30 GHEBHN C=CCc1cc(C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)ccc1OC ZINC000216945614 209182261 /nfs/dbraw/zinc/18/22/61/209182261.db2.gz OFWIYYIHBHJYIT-UHFFFAOYSA-N 0 3 394.515 3.827 40 30 GHEBHN Cc1cccc2cc(CN(CCN(C)C)C(=S)NCc3ccco3)c(=O)[nH]c12 ZINC000008685787 570537401 /nfs/dbraw/zinc/53/74/01/570537401.db2.gz DCHHLPCXVHVGIN-UHFFFAOYSA-N 0 3 398.532 3.691 40 30 GHEBHN C=CCN1CCN(CC2CC2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015354 518865341 /nfs/dbraw/zinc/86/53/41/518865341.db2.gz ZELIYZMTTAWODO-HSZRJFAPSA-N 0 3 375.516 3.648 40 30 GHEBHN N#Cc1ccc(Nc2cnc([C@H]3CCCN3Cc3cccc4[nH]ccc43)cn2)cn1 ZINC000585294578 570718299 /nfs/dbraw/zinc/71/82/99/570718299.db2.gz SANQCDMISUKVQX-JOCHJYFZSA-N 0 3 395.470 3.727 40 30 GHEBHN C=CCOc1cccc(NC(=S)NCCCN2CCc3ccccc3C2)c1 ZINC000225743977 526920936 /nfs/dbraw/zinc/92/09/36/526920936.db2.gz FHIFSPXSSAZBKW-UHFFFAOYSA-N 0 3 381.545 3.986 40 30 GHEBHN C#CCOc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cc1OC ZINC000012345266 570236631 /nfs/dbraw/zinc/23/66/31/570236631.db2.gz HVKCUMZDIMUDDH-SVGJNIJCSA-N 0 3 395.474 3.861 40 30 GHEBHN C=CCSc1nnc(NC(=O)C2CCN(Cc3cccc(C)c3)CC2)s1 ZINC000223277356 570242253 /nfs/dbraw/zinc/24/22/53/570242253.db2.gz HDGBZLNJIPOQIC-UHFFFAOYSA-N 0 3 388.562 3.975 40 30 GHEBHN N#Cc1cccc(CN2C[C@H]3Cc4cnc(NCc5ccccc5)nc4[C@@H]3C2)c1 ZINC000306142447 897967403 /nfs/dbraw/zinc/96/74/03/897967403.db2.gz WZLRZRWTRXWEHQ-FGZHOGPDSA-N 0 3 381.483 3.732 40 30 GHEBHN C=CCc1cccc(CN2[C@@H]3CC[C@H]2Cc2nc(N4CCCC4)ncc23)c1O ZINC000019016136 212104506 /nfs/dbraw/zinc/10/45/06/212104506.db2.gz GSMLUUQUTSQDJF-GHTZIAJQSA-N 0 3 376.504 3.773 40 30 GHEBHN C#CCOc1cccc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)c1 ZINC000012329033 570236732 /nfs/dbraw/zinc/23/67/32/570236732.db2.gz XSUCPPCXDCXLES-SVGJNIJCSA-N 0 3 377.484 3.722 40 30 GHEBHN C=CCOc1ccccc1CN1CCC[C@H](c2cc(N)n3nc(C)cc3n2)C1 ZINC000019129351 212103906 /nfs/dbraw/zinc/10/39/06/212103906.db2.gz IHIFZMILNNWFKJ-KRWDZBQOSA-N 0 3 377.492 3.564 40 30 GHEBHN C=CCSc1nnc(NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)s1 ZINC000222814135 570946163 /nfs/dbraw/zinc/94/61/63/570946163.db2.gz KSHWGBKIQLBEPN-UHFFFAOYSA-N 0 3 388.562 3.975 40 30 GHEBHN COc1cccc(CN2CCC3(CCN(C(=O)c4cccc(C#N)c4)C3)CC2)c1 ZINC000096046647 222374744 /nfs/dbraw/zinc/37/47/44/222374744.db2.gz ZNSZPEHRMZPPHY-UHFFFAOYSA-N 0 3 389.499 3.695 40 30 GHEBHN Cc1ccc(SCc2cc(=O)[n-]c(NC(=[NH2+])Nc3ccc(F)cc3)n2)cc1 ZINC000020503056 525662673 /nfs/dbraw/zinc/66/26/73/525662673.db2.gz MCCKYGGPJDBUOJ-UHFFFAOYSA-N 0 3 383.452 3.568 40 30 GHEBHN N#Cc1ccc(Nc2cnc([C@@H]3CCCN3Cc3cccc4[nH]ccc43)cn2)cn1 ZINC000585294579 570718288 /nfs/dbraw/zinc/71/82/88/570718288.db2.gz SANQCDMISUKVQX-QFIPXVFZSA-N 0 3 395.470 3.727 40 30 GHEBHN CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)C1c1ccccc1[N+](=O)[O-] ZINC000036619673 570893672 /nfs/dbraw/zinc/89/36/72/570893672.db2.gz BVHDDKQTGDJQSS-GOSISDBHSA-N 0 3 396.399 3.592 40 30 GHEBHN CC(C)(O)C#Cc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)cc1 ZINC000012329075 570236539 /nfs/dbraw/zinc/23/65/39/570236539.db2.gz OEMIUYBQDQEKRL-HCGNOCCLSA-N 0 3 393.502 3.963 40 30 GHEBHN C#CCOc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cc1 ZINC000012345096 570237107 /nfs/dbraw/zinc/23/71/07/570237107.db2.gz QCEHALVFDBVSEW-SVGJNIJCSA-N 0 3 377.484 3.722 40 30 GHEBHN