smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCO[C@@H]1C[C@@H]2CN(Cc3ccccn3)CCN2C1 ZINC000096110682 348741749 /nfs/dbraw/zinc/74/17/49/348741749.db2.gz JFGWDQKGGSGPOY-HZPDHXFCSA-N 0 3 273.380 1.543 40 30 CDEBHN CN1C(=O)C[C@H]2[C@H]1CCN2Cc1cccc(C#N)c1 ZINC000096183759 358712970 /nfs/dbraw/zinc/71/29/70/358712970.db2.gz VWSYWVRFLQODCK-KGLIPLIRSA-N 0 3 255.321 1.363 40 30 CDEBHN C#CCN1CCN(CCCCC2CCOCC2)CC1 ZINC000225628132 130813440 /nfs/dbraw/zinc/81/34/40/130813440.db2.gz WFLIKXGGIRLIED-UHFFFAOYSA-N 0 3 264.413 1.834 40 30 CDEBHN CC#C[C@@](O)(C(=O)OC1CCN(C)CC1)[C@@H](C)CC ZINC000001664556 361467324 /nfs/dbraw/zinc/46/73/24/361467324.db2.gz RCNMKPMLOOLTGJ-WFASDCNBSA-N 0 3 267.369 1.424 40 30 CDEBHN COc1ccc(C(=O)NCC#CCN2CCCC2)cc1 ZINC000075164593 377366443 /nfs/dbraw/zinc/36/64/43/377366443.db2.gz OLTVNWGVBUXSQL-UHFFFAOYSA-N 0 3 272.348 1.524 40 30 CDEBHN CNC(=O)C(C#N)C(=O)C[C@H](C)c1ccccc1OC ZINC000078411081 177339601 /nfs/dbraw/zinc/33/96/01/177339601.db2.gz KRBRDHHQWUYVAG-JQWIXIFHSA-N 0 3 274.320 1.644 40 30 CDEBHN COc1ccccc1NC(=O)NCC#CCN1CCCC1 ZINC000075164663 367956050 /nfs/dbraw/zinc/95/60/50/367956050.db2.gz LYTMAOUTNAHUAK-UHFFFAOYSA-N 0 3 287.363 1.916 40 30 CDEBHN COc1cccc(CC(=O)NCC#CCN2CCCC2)c1 ZINC000075164643 391600554 /nfs/dbraw/zinc/60/05/54/391600554.db2.gz GIZVORNQAPTWSY-UHFFFAOYSA-N 0 3 286.375 1.453 40 30 CDEBHN Cc1nnn2c1CO[C@H](CNCc1cccc(C#N)c1)C2 ZINC000096199152 375061980 /nfs/dbraw/zinc/06/19/80/375061980.db2.gz WDXWRPJWSMCGDO-CQSZACIVSA-N 0 3 283.335 1.147 40 30 CDEBHN CCC[C@@H]1CN(c2ccnc(C#N)c2)CCN1CCOC ZINC000286647021 357650673 /nfs/dbraw/zinc/65/06/73/357650673.db2.gz XNDVYAOQVXVXJZ-MRXNPFEDSA-N 0 3 288.395 1.890 40 30 CDEBHN CC#C[C@](O)(C(=O)OC1CCN(C)CC1)C1CCCCC1 ZINC000001640532 361467545 /nfs/dbraw/zinc/46/75/45/361467545.db2.gz KYEFWBWWXAMWAJ-QGZVFWFLSA-N 0 3 293.407 1.959 40 30 CDEBHN N=C1c2ccccc2CN1CC(=O)c1ccccc1 ZINC000013129803 362266129 /nfs/dbraw/zinc/26/61/29/362266129.db2.gz GMXDICRNXLEYQM-UHFFFAOYSA-O 0 3 251.309 1.801 40 30 CDEBHN CC1CCC(N(CC(=O)NCC#N)C[C@H]2CCCO2)CC1 ZINC000075834184 366890569 /nfs/dbraw/zinc/89/05/69/366890569.db2.gz BLSMQOCEHCXUGG-YMAMQOFZSA-N 0 3 293.411 1.686 40 30 CDEBHN CCN(Cc1ccc(C#N)cc1)C(=O)[C@@H](N)C(C)C ZINC000079420609 177488086 /nfs/dbraw/zinc/48/80/86/177488086.db2.gz XQPIZRSLHZUSOS-AWEZNQCLSA-N 0 3 259.353 1.890 40 30 CDEBHN C[C@@H]1CNCCN1c1ncc(Br)cc1C#N ZINC000261893449 357339728 /nfs/dbraw/zinc/33/97/28/357339728.db2.gz FUOJOQOBVJVYQM-MRVPVSSYSA-N 0 3 281.157 1.514 40 30 CDEBHN CCN1CCN(C[C@H](C)CNc2cnc(C#N)cn2)CC1 ZINC000121803706 373118793 /nfs/dbraw/zinc/11/87/93/373118793.db2.gz MWJIPVBXQLJAKN-CYBMUJFWSA-N 0 3 288.399 1.034 40 30 CDEBHN O=C(C[n+]1ccc(/C=N/[O-])cc1)N1CCc2ccccc2C1 ZINC000002398321 362871323 /nfs/dbraw/zinc/87/13/23/362871323.db2.gz UDBLYFJOBXUKDN-UHFFFAOYSA-O 0 3 296.350 1.367 40 30 CDEBHN C#C[C@@H](C)N1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000031719929 391360501 /nfs/dbraw/zinc/36/05/01/391360501.db2.gz HERWBCNEVKVXJO-CQSZACIVSA-N 0 3 283.375 1.437 40 30 CDEBHN O=C(NCC#CCN1CCCC1)NC1CCCCC1 ZINC000075164660 367956278 /nfs/dbraw/zinc/95/62/78/367956278.db2.gz HEZLPALVUZTFMF-UHFFFAOYSA-N 0 3 263.385 1.718 40 30 CDEBHN CC(C)N(CC(=O)N[C@](C)(C#N)C(C)C)C1CCOCC1 ZINC000077322804 177252672 /nfs/dbraw/zinc/25/26/72/177252672.db2.gz ZHDRXWXEWIHCSU-MRXNPFEDSA-N 0 3 295.427 1.930 40 30 CDEBHN C=CCO[C@H]1C[C@H]2CN(Cc3ccncc3)CCN2C1 ZINC000096054985 185075551 /nfs/dbraw/zinc/07/55/51/185075551.db2.gz UKFCDXYLROZUFX-HOTGVXAUSA-N 0 3 273.380 1.543 40 30 CDEBHN C=CCO[C@H]1C[C@H]2CN(Cc3ccoc3)CCN2C1 ZINC000096054967 185075360 /nfs/dbraw/zinc/07/53/60/185075360.db2.gz PEWSDNBMXABREM-GJZGRUSLSA-N 0 3 262.353 1.741 40 30 CDEBHN N#CC(C(=O)C(N)=O)c1ccc(Cl)cc1Cl ZINC000001613809 355942262 /nfs/dbraw/zinc/94/22/62/355942262.db2.gz UPNYJXRHAYIWKA-SSDOTTSWSA-N 0 3 257.076 1.655 40 30 CDEBHN C=CCN1CCC[C@]12CCCN(C(=O)[C@@H]1CCCO1)C2 ZINC000096214870 378374337 /nfs/dbraw/zinc/37/43/37/378374337.db2.gz XSZMLNRZLFLXSI-HOCLYGCPSA-N 0 3 278.396 1.808 40 30 CDEBHN C=C(C)C#C[C@](O)(C(=O)OC1CCN(C)CC1)C(C)C ZINC000005442694 170099408 /nfs/dbraw/zinc/09/94/08/170099408.db2.gz CFZMIFMEOHIJET-MRXNPFEDSA-N 0 3 279.380 1.590 40 30 CDEBHN CC#C[C@@](O)(C(=O)OC1CCN(C)CC1)C1CCCCC1 ZINC000005601274 170118316 /nfs/dbraw/zinc/11/83/16/170118316.db2.gz KYEFWBWWXAMWAJ-KRWDZBQOSA-N 0 3 293.407 1.959 40 30 CDEBHN CN1OC2(CC1=O)CCN(Cc1ccc(C#N)cc1)CC2 ZINC001549162844 968051890 /nfs/dbraw/zinc/05/18/90/968051890.db2.gz WQQKASDDLZMMQO-UHFFFAOYSA-N 0 3 285.347 1.687 40 30 CDEBHN C=CCN1CCC[C@@]12CCCN(C(=O)[C@H]1CCCO1)C2 ZINC000248179306 361282566 /nfs/dbraw/zinc/28/25/66/361282566.db2.gz XSZMLNRZLFLXSI-GDBMZVCRSA-N 0 3 278.396 1.808 40 30 CDEBHN O=C([C@@H]1CCCN(C[C@H]2CO2)C1)N1CCCCC1 ZINC000252486937 390475499 /nfs/dbraw/zinc/47/54/99/390475499.db2.gz PDGPTTPQFVCBMQ-OLZOCXBDSA-N 0 3 252.358 1.110 40 30 CDEBHN C=CCN1CCC[C@@]12CCCN(C(=O)COC)C2 ZINC000096214856 391771805 /nfs/dbraw/zinc/77/18/05/391771805.db2.gz IQRRFQJOZTYTHY-CQSZACIVSA-N 0 3 252.358 1.276 40 30 CDEBHN C=CCN1CCC[C@@]12CCCN(S(C)(=O)=O)C2 ZINC000096214854 391772191 /nfs/dbraw/zinc/77/21/91/391772191.db2.gz WYMVJMBCRCLACF-LBPRGKRZSA-N 0 3 258.387 1.062 40 30 CDEBHN C=CCNc1nc(NC(C)C)nc(N2CCCC2)n1 ZINC000005000672 170053319 /nfs/dbraw/zinc/05/33/19/170053319.db2.gz WLRMAFFEJMYOBW-UHFFFAOYSA-N 0 3 262.361 1.890 40 30 CDEBHN CC(C)N(CC(=O)N[C@@](C)(C#N)C1CC1)C1CCOCC1 ZINC000077323422 177253004 /nfs/dbraw/zinc/25/30/04/177253004.db2.gz CPGMWOKRUWXUIC-INIZCTEOSA-N 0 3 293.411 1.684 40 30 CDEBHN N=C(NCc1ccccc1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225233491 359563926 /nfs/dbraw/zinc/56/39/26/359563926.db2.gz XSKSNYFPCBXOFK-UHFFFAOYSA-N 0 3 271.280 1.917 40 30 CDEBHN C=C(C)C#C[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)C(C)C ZINC000001641815 361467504 /nfs/dbraw/zinc/46/75/04/361467504.db2.gz OIPYMFMOSBQFCM-DOTOQJQBSA-N 0 3 291.391 1.590 40 30 CDEBHN Cc1nnsc1C(=O)NCC#CCN1CCCCC1 ZINC000075164778 367956434 /nfs/dbraw/zinc/95/64/34/367956434.db2.gz BPTHIRPQNQGUJD-UHFFFAOYSA-N 0 3 278.381 1.066 40 30 CDEBHN C=CCN1C(=O)CCC12CCN([C@H]1CCOC1)CC2 ZINC000096228084 390983056 /nfs/dbraw/zinc/98/30/56/390983056.db2.gz ZEXIDAKUBXSIOH-ZDUSSCGKSA-N 0 3 264.369 1.418 40 30 CDEBHN C#C[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)NCCC ZINC000008300098 413136531 /nfs/dbraw/zinc/13/65/31/413136531.db2.gz NVLHOKNALWLRPD-RWMBFGLXSA-N 0 3 250.342 1.466 40 30 biogenic,in-vitro CDEBHN COCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1cccc(C#N)c1 ZINC000096183843 375061364 /nfs/dbraw/zinc/06/13/64/375061364.db2.gz HUCQACMMHHJORJ-CVEARBPZSA-N 0 3 299.374 1.380 40 30 CDEBHN CCOC(=O)C(CC#CCN(CC)CC)C(=O)OCC ZINC000003156206 375563163 /nfs/dbraw/zinc/56/31/63/375563163.db2.gz NVZPQJQZYNTZPN-UHFFFAOYSA-N 0 3 283.368 1.464 40 30 CDEBHN CNC(=O)C(C#N)C(=O)C[C@H](C)c1ccccc1OC ZINC000078411076 177339562 /nfs/dbraw/zinc/33/95/62/177339562.db2.gz KRBRDHHQWUYVAG-CMPLNLGQSA-N 0 3 274.320 1.644 40 30 CDEBHN CN(C)[C@@H]1CCCN(CC(=O)NC2(C#N)CCCCC2)C1 ZINC000078642334 177365295 /nfs/dbraw/zinc/36/52/95/177365295.db2.gz XUHLTSJVXLSZHE-CQSZACIVSA-N 0 3 292.427 1.355 40 30 CDEBHN C#CCNCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000022076801 171352429 /nfs/dbraw/zinc/35/24/29/171352429.db2.gz ODMLBTHVIGDHBB-UHFFFAOYSA-N 0 3 253.689 1.883 40 30 CDEBHN C=CCO[C@@H]1C[C@H]2CN(Cc3ccncc3)CCN2C1 ZINC000096054984 185076133 /nfs/dbraw/zinc/07/61/33/185076133.db2.gz UKFCDXYLROZUFX-JKSUJKDBSA-N 0 3 273.380 1.543 40 30 CDEBHN C#CCNC(=O)N1CCCN(Cc2ccccc2)CC1 ZINC000079264616 374057034 /nfs/dbraw/zinc/05/70/34/374057034.db2.gz XTLOHUDWEANIPW-UHFFFAOYSA-N 0 3 271.364 1.537 40 30 CDEBHN N=C(N)Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000006535388 170211317 /nfs/dbraw/zinc/21/13/17/170211317.db2.gz RQGDLNJGZAXCQO-UHFFFAOYSA-N 0 3 299.290 1.752 40 30 CDEBHN C=CCOCc1[nH]nc2c1CN(C1CCOCC1)C2 ZINC000096086699 185093992 /nfs/dbraw/zinc/09/39/92/185093992.db2.gz PSLAUADNQPCRAZ-UHFFFAOYSA-N 0 3 263.341 1.607 40 30 CDEBHN C=CCO[C@@H]1C[C@H]2CN(Cc3cccnc3)CCN2C1 ZINC000096054980 185075541 /nfs/dbraw/zinc/07/55/41/185075541.db2.gz JHYRBASBBOCVIN-JKSUJKDBSA-N 0 3 273.380 1.543 40 30 CDEBHN C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1ccc(C)o1 ZINC000096055618 185076097 /nfs/dbraw/zinc/07/60/97/185076097.db2.gz MRDGBSNAJYRUKX-UONOGXRCSA-N 0 3 260.337 1.949 40 30 CDEBHN Cc1cc(C)nc(NC(=N)NCCc2ccccc2)n1 ZINC000031649203 356767632 /nfs/dbraw/zinc/76/76/32/356767632.db2.gz FVBRWQIUJUHLKQ-UHFFFAOYSA-N 0 3 269.352 1.872 40 30 CDEBHN CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1 ZINC000107198274 186162598 /nfs/dbraw/zinc/16/25/98/186162598.db2.gz OGYCTVFQVDRUIK-LSDHHAIUSA-N 0 3 269.348 1.753 40 30 CDEBHN C=CCO[C@@H]1C[C@H]2CN(C(=O)c3cccn3C)CCN2C1 ZINC000096183237 378371522 /nfs/dbraw/zinc/37/15/22/378371522.db2.gz TYRFJKIGKQDUKN-UONOGXRCSA-N 0 3 289.379 1.126 40 30 CDEBHN C[C@@H](Oc1ccccc1)C(=O)NCC#CCN1CCCC1 ZINC000075164618 391600409 /nfs/dbraw/zinc/60/04/09/391600409.db2.gz BVTAFHCZVVGGSS-OAHLLOKOSA-N 0 3 286.375 1.669 40 30 CDEBHN C=C(C)CN1CCCC[C@@H]1CCNS(C)(=O)=O ZINC000052134012 345247270 /nfs/dbraw/zinc/24/72/70/345247270.db2.gz IZBJERREOUSXDD-GFCCVEGCSA-N 0 3 260.403 1.356 40 30 CDEBHN CC#C[C@@](O)(C(=O)OC1CCN(C)CC1)C(C)C ZINC000005601258 170118030 /nfs/dbraw/zinc/11/80/30/170118030.db2.gz DKHYPPULAXLVIE-AWEZNQCLSA-N 0 3 253.342 1.034 40 30 CDEBHN C=CCNC(=O)c1cc(C)nc(C2CCN(C)CC2)n1 ZINC000072369303 176383827 /nfs/dbraw/zinc/38/38/27/176383827.db2.gz GPLPHYVDLVZAOE-UHFFFAOYSA-N 0 3 274.368 1.510 40 30 CDEBHN C=C(C)CN1CCC(NC(=O)NC[C@H]2CCCO2)CC1 ZINC000078602719 177359020 /nfs/dbraw/zinc/35/90/20/177359020.db2.gz BFPVRQIPPCYSAN-CQSZACIVSA-N 0 3 281.400 1.505 40 30 CDEBHN CCN(CC)CC(=O)N[C@@H](C#N)c1ccc(F)cc1F ZINC000068416194 520577180 /nfs/dbraw/zinc/57/71/80/520577180.db2.gz PRTBJSCKOYVIGG-ZDUSSCGKSA-N 0 3 281.306 1.987 40 30 CDEBHN C[C@H](Oc1ccccc1)C(=O)NCC#CCN1CCCC1 ZINC000075164613 391600246 /nfs/dbraw/zinc/60/02/46/391600246.db2.gz BVTAFHCZVVGGSS-HNNXBMFYSA-N 0 3 286.375 1.669 40 30 CDEBHN C=CCN1CCC[C@]12CCCN(C(=O)[C@H]1CCCO1)C2 ZINC000248179697 361282168 /nfs/dbraw/zinc/28/21/68/361282168.db2.gz XSZMLNRZLFLXSI-ZBFHGGJFSA-N 0 3 278.396 1.808 40 30 CDEBHN Cc1ocnc1CNC(=O)N(C)[C@@H]1CCN(C)C[C@H]1C ZINC000329387095 361496901 /nfs/dbraw/zinc/49/69/01/361496901.db2.gz QAOUKPKTNQHFDU-ZWNOBZJWSA-N 0 3 280.372 1.669 40 30 CDEBHN O=C(NCC#CCN1CCCC1)c1cc(C2CC2)on1 ZINC000075164655 367956426 /nfs/dbraw/zinc/95/64/26/367956426.db2.gz DJDQHURHZYXVQW-UHFFFAOYSA-N 0 3 273.336 1.381 40 30 CDEBHN N#Cc1ccc(CNC[C@H]2Cn3ccnc3CO2)cc1 ZINC000096269265 393173041 /nfs/dbraw/zinc/17/30/41/393173041.db2.gz PGHAJKDXLIQCGH-AWEZNQCLSA-N 0 3 268.320 1.443 40 30 biogenic,in-vitro CDEBHN COCc1cc(C)nc(N=NC2CCN(C)CC2)c1C#N ZINC000006545689 170212093 /nfs/dbraw/zinc/21/20/93/170212093.db2.gz WUDWBGZHZYSYET-UHFFFAOYSA-N 0 3 287.367 1.902 40 30 CDEBHN O=C(C[n+]1ccc(/C=N\[O-])cc1)NCc1ccccc1 ZINC000001882450 230367224 /nfs/dbraw/zinc/36/72/24/230367224.db2.gz RGHUBLRXRSRTHN-UHFFFAOYSA-O 0 3 270.312 1.099 40 30 CDEBHN C=CCO[C@H]1C[C@@H]2CN(Cc3nccs3)CCN2C1 ZINC000096054973 185076012 /nfs/dbraw/zinc/07/60/12/185076012.db2.gz PXTUZUPJWZYRDH-OLZOCXBDSA-N 0 3 279.409 1.604 40 30 CDEBHN O=C(NCC#CCN1CCCC1)Nc1ccccc1 ZINC000075164661 367956517 /nfs/dbraw/zinc/95/65/17/367956517.db2.gz ZNQPHBQSRRNHLL-UHFFFAOYSA-N 0 3 257.337 1.907 40 30 CDEBHN CCN1CCN(C[C@@H](C)CNc2cnc(C#N)cn2)CC1 ZINC000121803552 373122811 /nfs/dbraw/zinc/12/28/11/373122811.db2.gz MWJIPVBXQLJAKN-ZDUSSCGKSA-N 0 3 288.399 1.034 40 30 CDEBHN CCOC(=O)[C@@H]1CCCN([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)C1 ZINC000016682729 527844010 /nfs/dbraw/zinc/84/40/10/527844010.db2.gz NCGYHLNQCPKBQZ-JFTRQSNESA-N 0 3 280.368 1.890 40 30 CDEBHN C=CCO[C@@H]1C[C@H]2CN(Cc3cccn3C)CCN2C1 ZINC000096063754 185084562 /nfs/dbraw/zinc/08/45/62/185084562.db2.gz HTFKEJMJYOZJRH-JKSUJKDBSA-N 0 3 275.396 1.486 40 30 CDEBHN Cc1nccnc1CCNCc1cccc(C#N)c1 ZINC000339533388 359412054 /nfs/dbraw/zinc/41/20/54/359412054.db2.gz SSVARLAQJJXPKG-UHFFFAOYSA-N 0 3 252.321 1.989 40 30 CDEBHN 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