smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1CCC2(CCN(Cc3ccc(C)s3)CC2)C1=O ZINC000096046816 193499391 /nfs/dbraw/zinc/49/93/91/193499391.db2.gz XKFZZUMTNRDBBV-UHFFFAOYSA-N 0 3 304.459 3.057 40 30 DGEBHN O=C(OCC#CCN1CCCCC1)c1ccc2ccccc2c1 ZINC000001628104 431232765 /nfs/dbraw/zinc/23/27/65/431232765.db2.gz OLLNJNIAMWOFFJ-UHFFFAOYSA-N 0 3 307.393 3.486 40 30 DGEBHN C=CCNCc1cc(Br)c(OCC)c(OC)c1 ZINC000008253336 431388434 /nfs/dbraw/zinc/38/84/34/431388434.db2.gz LRWIBRILWHXFAT-UHFFFAOYSA-N 0 3 300.196 3.132 40 30 DGEBHN Cc1ccc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000020637353 431627253 /nfs/dbraw/zinc/62/72/53/431627253.db2.gz SBTPGZODRBPCBG-CZUORRHYSA-N 0 3 302.337 3.026 40 30 DGEBHN C=CCO[C@@H]1CO[C@@]2(C1)CCCN(Cc1ccc(OC)cc1)C2 ZINC000096048211 431935024 /nfs/dbraw/zinc/93/50/24/431935024.db2.gz MBNSOHNQAKKGER-RBUKOAKNSA-N 0 3 317.429 3.021 40 30 DGEBHN C=CCOC[C@]12CCCO[C@H]1CCN(Cc1scnc1C)C2 ZINC000096039699 431935104 /nfs/dbraw/zinc/93/51/04/431935104.db2.gz UTMGNIZNOGDLJL-DLBZAZTESA-N 0 3 322.474 3.025 40 30 DGEBHN CN(C)CCN(C)CC(C)(C)C(=O)/C=C\c1ccc(Cl)cc1 ZINC000031961747 431768483 /nfs/dbraw/zinc/76/84/83/431768483.db2.gz KIFWJXZJCIYRCX-FLIBITNWSA-N 0 3 322.880 3.442 40 30 DGEBHN Cc1ccccc1[C@H]1C(C#N)C(=O)Nc2nc3ccccc3n21 ZINC000020637820 302226775 /nfs/dbraw/zinc/22/67/75/302226775.db2.gz OCPFKVVRFDUEQW-BBRMVZONSA-N 0 3 302.337 3.026 40 30 DGEBHN C=CCO[C@H]1CO[C@]2(C1)CCCN(Cc1ccc(OC)cc1)C2 ZINC000107730538 432039576 /nfs/dbraw/zinc/03/95/76/432039576.db2.gz MBNSOHNQAKKGER-MOPGFXCFSA-N 0 3 317.429 3.021 40 30 DGEBHN N#CC1C(=O)S[C@@H]2c3ccccc3C(=O)c3ccccc3[C@H]12 ZINC000001638895 431231904 /nfs/dbraw/zinc/23/19/04/431231904.db2.gz IFEOEMPZFQACHC-BFYDXBDKSA-N 0 3 305.358 3.469 40 30 DGEBHN C=CCN1C(=O)CCC[C@]12CCCN(Cc1ccc(F)cc1)C2 ZINC000096050008 431935535 /nfs/dbraw/zinc/93/55/35/431935535.db2.gz YDOYCCZCBFHIBM-LJQANCHMSA-N 0 3 316.420 3.359 40 30 DGEBHN C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(OC)cc2)O1 ZINC000096056390 431936144 /nfs/dbraw/zinc/93/61/44/431936144.db2.gz HDCBIOYQFFXWCH-GUDVDZBRSA-N 0 3 317.429 3.020 40 30 DGEBHN C=CCOC[C@]12CCCO[C@H]1CCN(Cc1ccc(C)o1)C2 ZINC000096056888 431936615 /nfs/dbraw/zinc/93/66/15/431936615.db2.gz XLTSYOUXUSIDMS-ZWKOTPCHSA-N 0 3 305.418 3.162 40 30 DGEBHN CN1CCc2nc(Cl)c(C#N)c(-c3ccc(F)cc3)c2C1 ZINC000096511129 431954986 /nfs/dbraw/zinc/95/49/86/431954986.db2.gz FDFFYKPSROKJPD-UHFFFAOYSA-N 0 3 301.752 3.401 40 30 DGEBHN C=CCN1CCC(OC(=O)[C@](O)(/C=C\CC)C2CCCC2)CC1 ZINC000005954656 518859619 /nfs/dbraw/zinc/85/96/19/518859619.db2.gz XQKHEGYSDODBLT-RSSRPAAFSA-N 0 3 321.461 3.068 40 30 DGEBHN C=CCN1CCC(OC(=O)[C@@](O)(/C=C/CC)C2CCCC2)CC1 ZINC000001641774 518860270 /nfs/dbraw/zinc/86/02/70/518860270.db2.gz XQKHEGYSDODBLT-GIHFNCESSA-N 0 3 321.461 3.068 40 30 DGEBHN O=C(COC(=O)c1cc2ccccc2o1)C1=CC2C=CC=C[C@H]2O1 ZINC000019626829 526913010 /nfs/dbraw/zinc/91/30/10/526913010.db2.gz UALAGWRPJTYHGP-SWLSCSKDSA-N 0 3 322.316 3.184 40 30 DGEBHN CN(C)/C=N/N(C)c1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004277481 181091332 /nfs/dbraw/zinc/09/13/32/181091332.db2.gz GUGRDDCHMDDYFZ-OMCISZLKSA-N 0 3 324.690 3.208 40 30 DGEBHN C=CCO[C@H]1CO[C@@]2(C1)CCCN(Cc1ccc(F)cc1)C2 ZINC000096048206 431934877 /nfs/dbraw/zinc/93/48/77/431934877.db2.gz OVIFTAOZQXQKED-QZTJIDSGSA-N 0 3 305.393 3.152 40 30 DGEBHN COc1ccc([C@@H]2C=C(c3ccccc3)NC(=O)C2C#N)cc1 ZINC000000031840 545643509 /nfs/dbraw/zinc/64/35/09/545643509.db2.gz DQGRVONWERQDFW-IRXDYDNUSA-N 0 3 304.349 3.089 40 30 DGEBHN O=C(ON=C1CCN(Cc2ccccc2)CC1)c1ccccc1 ZINC000000848929 431210717 /nfs/dbraw/zinc/21/07/17/431210717.db2.gz XXADWWFFOFHYJQ-UHFFFAOYSA-N 0 3 308.381 3.495 40 30 DGEBHN C=CCN1C(=O)CC[C@]12CCCN(Cc1ccncc1)[C@H]2CC ZINC000096052460 431937012 /nfs/dbraw/zinc/93/70/12/431937012.db2.gz VMSJAPHIEBKXMP-HKUYNNGSSA-N 0 3 313.445 3.003 40 30 DGEBHN C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1scnc1C)C2 ZINC000107711773 432036732 /nfs/dbraw/zinc/03/67/32/432036732.db2.gz UTMGNIZNOGDLJL-SJORKVTESA-N 0 3 322.474 3.025 40 30 DGEBHN Cc1ccc(/C=C\C(=O)C(C)(C)CN(C)CCN(C)C)cc1 ZINC000031961750 431768780 /nfs/dbraw/zinc/76/87/80/431768780.db2.gz QRGLURZOULPHCC-QXMHVHEDSA-N 0 3 302.462 3.097 40 30 DGEBHN C=CCN1C(=O)CCC[C@]12CCCN(Cc1ccsc1)C2 ZINC000096050000 431935727 /nfs/dbraw/zinc/93/57/27/431935727.db2.gz INJUQSJFUYMKOH-QGZVFWFLSA-N 0 3 304.459 3.281 40 30 DGEBHN C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(C)s2)O1 ZINC000096056388 431937227 /nfs/dbraw/zinc/93/72/27/431937227.db2.gz DPHQBOKDTYJFOC-DJIMGWMZSA-N 0 3 307.459 3.381 40 30 DGEBHN COc1ccc([C@H]2C=C(c3ccccc3)NC(=O)C2C#N)cc1 ZINC000000031841 545643354 /nfs/dbraw/zinc/64/33/54/545643354.db2.gz DQGRVONWERQDFW-IAGOWNOFSA-N 0 3 304.349 3.089 40 30 DGEBHN CCN(CC)CCO/N=C(\c1ccc(F)cc1)c1cccnc1 ZINC000002756622 520692820 /nfs/dbraw/zinc/69/28/20/520692820.db2.gz HNVWYGAMWQJSTK-DYTRJAOYSA-N 0 3 315.392 3.332 40 30 DGEBHN Cc1ccc(/C=C/C(=O)C(C)(C)CN(C)CCN(C)C)cc1 ZINC000019364933 182118820 /nfs/dbraw/zinc/11/88/20/182118820.db2.gz QRGLURZOULPHCC-VAWYXSNFSA-N 0 3 302.462 3.097 40 30 DGEBHN CN(C)CC#CCOCCOC(c1ccccc1)c1ccccc1 ZINC000004141082 431296421 /nfs/dbraw/zinc/29/64/21/431296421.db2.gz ROWIVBBIUBAYSF-UHFFFAOYSA-N 0 3 323.436 3.374 40 30 DGEBHN C=CCN1C(=O)CCC[C@@]12CCCN(Cc1ccsc1)C2 ZINC000096049999 431935098 /nfs/dbraw/zinc/93/50/98/431935098.db2.gz INJUQSJFUYMKOH-KRWDZBQOSA-N 0 3 304.459 3.281 40 30 DGEBHN C=CCN1C(=O)CCC[C@]12CCCN(Cc1cccs1)C2 ZINC000096049996 431935449 /nfs/dbraw/zinc/93/54/49/431935449.db2.gz YHSAMDDHIOPAGC-QGZVFWFLSA-N 0 3 304.459 3.281 40 30 DGEBHN C=CCOC[C@]12CCCO[C@H]1CCN(Cc1cccs1)C2 ZINC000096056882 431936328 /nfs/dbraw/zinc/93/63/28/431936328.db2.gz ITEMVUHEZLHWGI-DLBZAZTESA-N 0 3 307.459 3.322 40 30 DGEBHN C=CCNC(=O)[C@@H]1Cc2c[nH]c3cccc(c23)[C@H](CC(C)C)N1 ZINC000049171365 431937001 /nfs/dbraw/zinc/93/70/01/431937001.db2.gz LKTRERPULPOFRY-IRXDYDNUSA-N 0 3 311.429 3.072 40 30 biogenic,in-vitro DGEBHN C=CCN1CCC[C@]12CCCN(C(=O)Nc1ccccc1F)C2 ZINC000096214781 431942270 /nfs/dbraw/zinc/94/22/70/431942270.db2.gz HQIGEOIEKMYYES-SFHVURJKSA-N 0 3 317.408 3.474 40 30 DGEBHN N#CC1C(=O)S[C@@H]2c3ccccc3C(=O)c3ccccc3[C@@H]12 ZINC000005941132 283055871 /nfs/dbraw/zinc/05/58/71/283055871.db2.gz IFEOEMPZFQACHC-YQQAZPJKSA-N 0 3 305.358 3.469 40 30 DGEBHN C=CCN1C(=O)CCC[C@@]12CCCN(Cc1ccc(F)cc1)C2 ZINC000096050007 431934931 /nfs/dbraw/zinc/93/49/31/431934931.db2.gz YDOYCCZCBFHIBM-IBGZPJMESA-N 0 3 316.420 3.359 40 30 DGEBHN C=CCO[C@@H]1CO[C@]2(C1)CCCN(Cc1ccc(OC)cc1)C2 ZINC000096048210 431935588 /nfs/dbraw/zinc/93/55/88/431935588.db2.gz MBNSOHNQAKKGER-OALUTQOASA-N 0 3 317.429 3.021 40 30 DGEBHN C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1cccs1)C2 ZINC000096056880 431936729 /nfs/dbraw/zinc/93/67/29/431936729.db2.gz ITEMVUHEZLHWGI-IAGOWNOFSA-N 0 3 307.459 3.322 40 30 DGEBHN COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1 ZINC000252678020 432385807 /nfs/dbraw/zinc/38/58/07/432385807.db2.gz CJOFXWAVKWHTFT-UHFFFAOYSA-N 0 3 318.339 3.202 40 30 fda DGEBHN CCN(CC)c1ccc(C=NNc2ccc([N+](=O)[O-])cc2)o1 ZINC000408913422 434594926 /nfs/dbraw/zinc/59/49/26/434594926.db2.gz UIWNTBOBXUCMBJ-WJDWOHSUSA-N 0 3 302.334 3.480 40 30 DGEBHN N#Cc1ccc(C(F)(F)F)nc1NCc1ccc2c(c1)CNC2 ZINC000261629808 432436564 /nfs/dbraw/zinc/43/65/64/432436564.db2.gz CVPBTHQTWPYIPH-UHFFFAOYSA-N 0 3 318.302 3.187 40 30 DGEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(F)cc1 ZINC000008300528 568422052 /nfs/dbraw/zinc/42/20/52/568422052.db2.gz GUSJCGSSQHSNIT-HEHGZKQESA-N 0 3 319.449 3.009 40 30 biogenic,in-vitro DGEBHN C[C@@H]1CCC[C@H](C)N1CCOc1cc([N+](=O)[O-])ccc1C#N ZINC000001661272 431233558 /nfs/dbraw/zinc/23/35/58/431233558.db2.gz ABMTYDQDGFSNKM-BETUJISGSA-N 0 3 303.362 3.108 40 30 DGEBHN CCc1ccc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000020637420 431627395 /nfs/dbraw/zinc/62/73/95/431627395.db2.gz ZLWHYBFOLKBMHO-YOEHRIQHSA-N 0 3 316.364 3.280 40 30 DGEBHN C=CCOC[C@]12CCCO[C@H]1CCN(Cc1ccsc1)C2 ZINC000096056886 431936691 /nfs/dbraw/zinc/93/66/91/431936691.db2.gz FUPRJKLIKGQBKZ-DLBZAZTESA-N 0 3 307.459 3.322 40 30 DGEBHN Cn1c2ccccc2nc1[C@H]1CCN(Cc2cccc(C#N)c2)C1 ZINC000049171160 431937455 /nfs/dbraw/zinc/93/74/55/431937455.db2.gz KHFZOJXDLQQHIJ-KRWDZBQOSA-N 0 3 316.408 3.434 40 30 biogenic,in-vitro DGEBHN COc1ccc([C@@H]2C=C(c3ccccc3)NC(=O)C2C#N)cc1 ZINC000000031842 545643333 /nfs/dbraw/zinc/64/33/33/545643333.db2.gz DQGRVONWERQDFW-DLBZAZTESA-N 0 3 304.349 3.089 40 30 DGEBHN C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1cccs1)C2 ZINC000096056879 193508364 /nfs/dbraw/zinc/50/83/64/193508364.db2.gz ITEMVUHEZLHWGI-SJORKVTESA-N 0 3 307.459 3.322 40 30 DGEBHN CN1CCc2nc(Cl)c(C#N)c(-c3ccccc3F)c2C1 ZINC000096511132 277188221 /nfs/dbraw/zinc/18/82/21/277188221.db2.gz NQJGHEKHZHAEFI-UHFFFAOYSA-N 0 3 301.752 3.401 40 30 DGEBHN COCCCC/C(=N\OCCN)c1ccc(C(F)F)cc1 ZINC000044699423 431877232 /nfs/dbraw/zinc/87/72/32/431877232.db2.gz IREIMYRIFHIJAG-XMHGGMMESA-N 0 3 300.349 3.120 40 30 in-vitro DGEBHN C=CCN1C(=O)CCC12CCN(Cc1ccc(C)s1)CC2 ZINC000096228086 431942334 /nfs/dbraw/zinc/94/23/34/431942334.db2.gz MNIGGYMFJWADDS-UHFFFAOYSA-N 0 3 304.459 3.200 40 30 DGEBHN C=CCO[C@@H]1CC2(CCN(CCOC)CC2)c2cc(F)ccc21 ZINC000096241681 431942350 /nfs/dbraw/zinc/94/23/50/431942350.db2.gz UYRVKIDIBJUSRJ-GOSISDBHSA-N 0 3 319.420 3.453 40 30 DGEBHN C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1scnc1C)C2 ZINC000096039698 431934838 /nfs/dbraw/zinc/93/48/38/431934838.db2.gz UTMGNIZNOGDLJL-IAGOWNOFSA-N 0 3 322.474 3.025 40 30 DGEBHN C=CCO[C@@H]1CO[C@]2(C1)CCCN(Cc1ccc(C)s1)C2 ZINC000096048204 431936010 /nfs/dbraw/zinc/93/60/10/431936010.db2.gz LRVZGSURESJMEM-RDJZCZTQSA-N 0 3 307.459 3.383 40 30 DGEBHN COc1ccc([C@H]2C=C(c3ccccc3)NC(=O)C2C#N)cc1 ZINC000000031839 545643496 /nfs/dbraw/zinc/64/34/96/545643496.db2.gz DQGRVONWERQDFW-SJORKVTESA-N 0 3 304.349 3.089 40 30 DGEBHN C=CCN1CCC(OC(=O)[C@@](O)(/C=C\CC)C2CCCC2)CC1 ZINC000005954653 431316277 /nfs/dbraw/zinc/31/62/77/431316277.db2.gz XQKHEGYSDODBLT-ZCTDBXRUSA-N 0 3 321.461 3.068 40 30 DGEBHN C=CCO[C@@H]1CO[C@@]2(C1)CCCN(Cc1ccc(C)s1)C2 ZINC000096048205 431935888 /nfs/dbraw/zinc/93/58/88/431935888.db2.gz LRVZGSURESJMEM-DOTOQJQBSA-N 0 3 307.459 3.383 40 30 DGEBHN C=CCN1C(=O)CCC[C@@]12CCCN(Cc1cccs1)C2 ZINC000096049995 431935933 /nfs/dbraw/zinc/93/59/33/431935933.db2.gz YHSAMDDHIOPAGC-KRWDZBQOSA-N 0 3 304.459 3.281 40 30 DGEBHN CCOc1ccc2ccccc2c1C=NN1C(=S)N=NC1C ZINC000005461272 181246392 /nfs/dbraw/zinc/24/63/92/181246392.db2.gz PIGGTJSGMNLDMT-LICLKQGHSA-N 0 3 312.398 3.309 40 30 DGEBHN C=CCOc1c(Cl)cc(CNC[C@H]2CCCO2)cc1OC ZINC000008470148 431398593 /nfs/dbraw/zinc/39/85/93/431398593.db2.gz KKQDYTPHQRRQEQ-CYBMUJFWSA-N 0 3 311.809 3.182 40 30 DGEBHN C=CCO[C@@H]1CO[C@]2(C1)CCCN(Cc1ccc(F)cc1)C2 ZINC000096048209 431935693 /nfs/dbraw/zinc/93/56/93/431935693.db2.gz OVIFTAOZQXQKED-ROUUACIJSA-N 0 3 305.393 3.152 40 30 DGEBHN C=CCN1C(=O)CC[C@]12CCCN(Cc1cccnc1)[C@H]2CC ZINC000096052459 431936236 /nfs/dbraw/zinc/93/62/36/431936236.db2.gz XYGGBHGIXMHLTQ-HKUYNNGSSA-N 0 3 313.445 3.003 40 30 DGEBHN N#Cc1cccc(NC(=O)[C@H]2CCCN(Cc3ccccc3)C2)c1 ZINC000050027021 431945903 /nfs/dbraw/zinc/94/59/03/431945903.db2.gz XFEVGKGAHCFCKX-SFHVURJKSA-N 0 3 319.408 3.409 40 30 DGEBHN CN(C)CCC(=NNc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000255188065 432408882 /nfs/dbraw/zinc/40/88/82/432408882.db2.gz IMXXVUKCOGGRIU-HTXNQAPBSA-N 0 3 312.373 3.363 40 30 DGEBHN O=C(COC(=O)c1cc2ccccc2o1)C1=CC2C=CC=C[C@H]2O1 ZINC000019626833 526912327 /nfs/dbraw/zinc/91/23/27/526912327.db2.gz UALAGWRPJTYHGP-IUODEOHRSA-N 0 3 322.316 3.184 40 30 DGEBHN C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1ccc(C)o1)C2 ZINC000107751852 432039910 /nfs/dbraw/zinc/03/99/10/432039910.db2.gz XLTSYOUXUSIDMS-ROUUACIJSA-N 0 3 305.418 3.162 40 30 DGEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2ccccc2c1 ZINC000008300007 431389686 /nfs/dbraw/zinc/38/96/86/431389686.db2.gz HJODFJQELZXESQ-ZAAXVRCTSA-N 0 3 320.436 3.466 40 30 biogenic,in-vitro DGEBHN CCc1ccc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000020637412 431625551 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CCOc1ccc(NC(=O)C(C#N)Cc2cccs2)cc1 ZINC000004169083 181081250 /nfs/dbraw/zinc/08/12/50/181081250.db2.gz CBPNTXYQYQJWHI-GFCCVEGCSA-N 0 3 300.383 3.468 40 30 DGEBHN C=CCN1C(=O)CCC[C@@]12CCCN(Cc1ccc(C)o1)C2 ZINC000096050004 431934927 /nfs/dbraw/zinc/93/49/27/431934927.db2.gz QHJXKBOTCFSNHB-SFHVURJKSA-N 0 3 302.418 3.121 40 30 DGEBHN Cc1ccccc1[C@H]1C(C#N)C(=O)Nc2nc3ccccc3n21 ZINC000020637812 281399708 /nfs/dbraw/zinc/39/97/08/281399708.db2.gz OCPFKVVRFDUEQW-CJNGLKHVSA-N 0 3 302.337 3.026 40 30 DGEBHN CCOc1cccc(NC(=O)C(C#N)Cc2cccs2)c1 ZINC000000419761 521394213 /nfs/dbraw/zinc/39/42/13/521394213.db2.gz OVVWWKGZJSDZQH-LBPRGKRZSA-N 0 3 300.383 3.468 40 30 DGEBHN C=CCN1[C@@H]2CCC[C@H]1CC(NC(=O)NC1CCCCC1)C2 ZINC000035289798 431828543 /nfs/dbraw/zinc/82/85/43/431828543.db2.gz YQDIISZSEKGREV-ALOPSCKCSA-N 0 3 305.466 3.190 40 30 DGEBHN C=CCN1CCC(OC(=O)[C@](O)(/C=C/CC)C2CCCC2)CC1 ZINC000001641776 518860496 /nfs/dbraw/zinc/86/04/96/518860496.db2.gz XQKHEGYSDODBLT-LTMNZSFGSA-N 0 3 321.461 3.068 40 30 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