smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ccnc1[C@H](O)C1CCN(CCCC(=O)Nc2ccc(C#N)cc2)CC1 ZINC000244724679 206131417 /nfs/dbraw/zinc/13/14/17/206131417.db2.gz MYMFHLSZFQRGAJ-HXUWFJFHSA-N 0 3 381.480 2.456 50 30 GEEAHN C=CCn1cc(CN2CCC3(CC2)c2[nH]cnc2CCN3C(=O)C2CC2)cn1 ZINC000095508428 519278311 /nfs/dbraw/zinc/27/83/11/519278311.db2.gz WNRXVPPOABPCKM-UHFFFAOYSA-N 0 3 380.496 2.078 50 30 GEEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c1 ZINC000004334021 525758274 /nfs/dbraw/zinc/75/82/74/525758274.db2.gz IOBYKEWSHYWCSZ-LFVOPCPISA-N 0 3 395.459 2.464 50 30 GEEAHN N#CCc1ccc(OC[C@H](O)CN2CCC(NC(=O)c3ccccc3)CC2)cc1 ZINC000025305219 526485964 /nfs/dbraw/zinc/48/59/64/526485964.db2.gz OLWLYSJZZRTDPZ-OAQYLSRUSA-N 0 3 393.487 2.387 50 30 GEEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1 ZINC000102741571 527601401 /nfs/dbraw/zinc/60/14/01/527601401.db2.gz GXALBLXTDVVLCA-LFVOPCPISA-N 0 3 396.491 2.410 50 30 GEEAHN C=CCN1CC[C@]2(CN(Cc3nc4ccccc4n3C)CCN2C)CCC1=O ZINC000092022040 518869449 /nfs/dbraw/zinc/86/94/49/518869449.db2.gz WBEVCKXWICWAAA-QFIPXVFZSA-N 0 3 381.524 2.258 50 30 GEEAHN CCOc1cc(CN(C)CCC(=O)N(CC#N)CC#N)ccc1OC(F)F ZINC000058137494 520694941 /nfs/dbraw/zinc/69/49/41/520694941.db2.gz ILLVFHDDADLBSD-UHFFFAOYSA-N 0 3 380.395 2.384 50 30 GEEAHN COc1cc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000102716582 522915789 /nfs/dbraw/zinc/91/57/89/522915789.db2.gz WIVZOJBRCPFUMR-LFVOPCPISA-N 0 3 396.443 2.384 50 30 GEEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1 ZINC000102741569 527601936 /nfs/dbraw/zinc/60/19/36/527601936.db2.gz GXALBLXTDVVLCA-WOOAAIBNSA-N 0 3 396.491 2.410 50 30 GEEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)c1 ZINC000005799844 570693065 /nfs/dbraw/zinc/69/30/65/570693065.db2.gz RJVBZLALSQCCHQ-WOOAAIBNSA-N 0 3 395.459 2.464 50 30 GEEAHN COc1ccc2c(c1)OC[C@]1(CO)CN(Cc3cc(C#CCO)cs3)C[C@H]21 ZINC000095529711 570996566 /nfs/dbraw/zinc/99/65/66/570996566.db2.gz YTZKTNRQQONPOH-TZIWHRDSSA-N 0 3 385.485 2.071 50 30 GEEAHN CN(C)C[C@@]1(CO)CCCN(C(=O)c2ccc(-c3ncccc3C#N)cc2)C1 ZINC000426503605 231231760 /nfs/dbraw/zinc/23/17/60/231231760.db2.gz TYBWTQJRUHMKMM-QFIPXVFZSA-N 0 3 378.476 2.397 50 30 GEEAHN CCN(CC)S(=O)(=O)c1ccc(N=NC2CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000004964568 204097582 /nfs/dbraw/zinc/09/75/82/204097582.db2.gz XFPWLZROZUQDPT-UHFFFAOYSA-N 0 3 383.474 2.119 50 30 GEEAHN N#Cc1ccc(N2CCC[C@H](NCc3cnc(N4CCOCC4)nc3)C2)c(F)c1 ZINC000068991213 136155999 /nfs/dbraw/zinc/15/59/99/136155999.db2.gz DUJPQGCPMKJOTM-SFHVURJKSA-N 0 3 396.470 2.083 50 30 GEEAHN C=C(C)CN(CC)Cc1ccc(OC)c(OC[C@H](O)CN2CCN(C)CC2)c1 ZINC000019839339 518599318 /nfs/dbraw/zinc/59/93/18/518599318.db2.gz QCPHFZJUNQTENZ-HXUWFJFHSA-N 0 3 391.556 2.080 50 30 GEEAHN C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(CCCOC)C1CCN(C)CC1 ZINC000055385865 518919600 /nfs/dbraw/zinc/91/96/00/518919600.db2.gz BUSOPWNAVIKFMN-MOPGFXCFSA-N 0 3 379.545 2.054 50 30 GEEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c(C)n1 ZINC000102743552 527219207 /nfs/dbraw/zinc/21/92/07/527219207.db2.gz DKMLIMBDZXKGEY-WOOAAIBNSA-N 0 3 394.475 2.467 50 30 GEEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c(C)n1 ZINC000013693277 527222424 /nfs/dbraw/zinc/22/24/24/527222424.db2.gz WTUSVRQLXFXBMU-GOSISDBHSA-N 0 3 395.463 2.018 50 30 GEEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 ZINC000013732488 527606304 /nfs/dbraw/zinc/60/63/04/527606304.db2.gz BGHBRMCQGJUTMX-SFHVURJKSA-N 0 3 382.464 2.177 50 30 GEEAHN C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1ccc(C)o1)C2 ZINC000020534156 570283641 /nfs/dbraw/zinc/28/36/41/570283641.db2.gz BFFVYVWFVGBXNE-QGZVFWFLSA-N 0 3 397.523 2.005 50 30 GEEAHN COc1ccccc1-n1nnnc1SCC(=O)C(C#N)c1nc(C)cs1 ZINC000023326800 570355019 /nfs/dbraw/zinc/35/50/19/570355019.db2.gz IQZFBKXYEQFUBN-NSHDSACASA-N 0 3 386.462 2.404 50 30 GEEAHN CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020057982 520659268 /nfs/dbraw/zinc/65/92/68/520659268.db2.gz UNFQHSBGJPWFLP-GOSISDBHSA-N 0 3 376.453 2.330 50 30 GEEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)c(C)n1 ZINC000013729576 527223355 /nfs/dbraw/zinc/22/33/55/527223355.db2.gz NWZCUUAGIXFPAY-KRWDZBQOSA-N 0 3 384.436 2.216 50 30 GEEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 ZINC000102752420 527600721 /nfs/dbraw/zinc/60/07/21/527600721.db2.gz FAUHLOKYIYUNTO-GROYHEBESA-N 0 3 386.452 2.003 50 30 GEEAHN C=CCN1CC[C@@]2(CN(Cc3nc4ccccc4n3C)CCN2C)CCC1=O ZINC000107420798 570233745 /nfs/dbraw/zinc/23/37/45/570233745.db2.gz WBEVCKXWICWAAA-JOCHJYFZSA-N 0 3 381.524 2.258 50 30 GEEAHN N#CC(C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)C(=O)NC1CC1 ZINC000102389343 570846889 /nfs/dbraw/zinc/84/68/89/570846889.db2.gz ZCRJSIRNKPEEKH-IINYFYTJSA-N 0 3 397.378 2.496 50 30 GEEAHN C(=NN=C1C2CN3CC1(c1ccccc1)CN(C2)CC3)c1ccc2c(c1)OCO2 ZINC000252597526 571004230 /nfs/dbraw/zinc/00/42/30/571004230.db2.gz CSAQFGCXKLUFOA-UHFFFAOYSA-N 0 3 388.471 2.389 50 30 GEEAHN COc1ccc(CNCCNc2cc(C)nc3ncnn32)cc1OCCCC#N ZINC000072294576 571094964 /nfs/dbraw/zinc/09/49/64/571094964.db2.gz RZBPWMDVBCFCEA-UHFFFAOYSA-N 0 3 395.467 2.326 50 30 GEEAHN N#CCSc1nn2c(nc3c(c2=O)CN(CCc2ccccc2)CC3)s1 ZINC000015414126 526480556 /nfs/dbraw/zinc/48/05/56/526480556.db2.gz ITINBCHWUZQYBI-UHFFFAOYSA-N 0 3 383.502 2.367 50 30 GEEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)c(C)n1 ZINC000102754807 527218931 /nfs/dbraw/zinc/21/89/31/527218931.db2.gz JNQVRZHZOYGQCI-GROYHEBESA-N 0 3 384.436 2.060 50 30 GEEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)c1 ZINC000005799818 570692987 /nfs/dbraw/zinc/69/29/87/570692987.db2.gz RJVBZLALSQCCHQ-LFVOPCPISA-N 0 3 395.459 2.464 50 30 GEEAHN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N(CCN(C)C1CC1)C1CC1 ZINC000170606112 570863731 /nfs/dbraw/zinc/86/37/31/570863731.db2.gz AUANJFVSQUOBBO-UHFFFAOYSA-N 0 3 380.496 2.236 50 30 GEEAHN C=CCN1CC[C@]2(CN(CCOc3cccc(OC)c3)CCN2C)CCC1=O ZINC000091474436 570984233 /nfs/dbraw/zinc/98/42/33/570984233.db2.gz FXELIXCFDASQIF-QFIPXVFZSA-N 0 3 387.524 2.259 50 30 GEEAHN C=CCn1cc(CN2CCC3(CC2)c2[nH]cnc2CCN3C(=O)C2CC2)c(C)n1 ZINC000095520244 570996177 /nfs/dbraw/zinc/99/61/77/570996177.db2.gz MYYUCJCCGLJPER-UHFFFAOYSA-N 0 3 394.523 2.387 50 30 GEEAHN N#Cc1ccccc1-c1ccc(C(=O)NCCN2CCC[C@@H](C(N)=O)C2)cc1 ZINC000426640412 231248180 /nfs/dbraw/zinc/24/81/80/231248180.db2.gz PFVYTBZDDJLPGQ-LJQANCHMSA-N 0 3 376.460 2.152 50 30 GEEAHN COc1ccc(NC(=O)[C@H]2c3cccc[n+]3CC(=O)N2c2ccccc2[O-])cc1 ZINC000005006571 204102175 /nfs/dbraw/zinc/10/21/75/204102175.db2.gz IOEKUISBUUFXIL-OAQYLSRUSA-O 0 3 390.419 2.415 50 30 GEEAHN C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN[C@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@@H]12 ZINC000409414362 526892785 /nfs/dbraw/zinc/89/27/85/526892785.db2.gz UMIIIYBLSXDHMJ-NGDUPAHQSA-N 0 3 381.538 2.467 50 30 GEEAHN C=C(C)[C@@H]1CC=C(CN2CCc3nnc(CNC(=O)[C@H]4CCOC4)n3CC2)CC1 ZINC000011881678 570234251 /nfs/dbraw/zinc/23/42/51/570234251.db2.gz VIDPYZJWXTZZGJ-MOPGFXCFSA-N 0 3 399.539 2.092 50 30 GEEAHN C=CCn1c(SC(C(C)=O)C(=O)N(C)C)nc2sc(CC)cc2c1=O ZINC000003267899 642321871 /nfs/dbraw/zinc/32/18/71/642321871.db2.gz TVTWILOATNTJQO-CYBMUJFWSA-N 0 3 379.507 2.344 50 30 GEEAHN COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1cc(C#N)n(C)c1)C2 ZINC000072163478 205314593 /nfs/dbraw/zinc/31/45/93/205314593.db2.gz GNFMDBYEFAWDOI-SJBKTWHCSA-N 0 3 386.540 2.236 50 30 GEEAHN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1 ZINC000102744606 526483974 /nfs/dbraw/zinc/48/39/74/526483974.db2.gz ZXRUVTNIMSYIBY-HVESIFNPSA-N 0 3 386.427 2.149 50 30 GEEAHN COc1ccccc1-n1nnnc1SCC(=O)C(C#N)c1nc(C)cs1 ZINC000023326795 570354990 /nfs/dbraw/zinc/35/49/90/570354990.db2.gz IQZFBKXYEQFUBN-LLVKDONJSA-N 0 3 386.462 2.404 50 30 GEEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 ZINC000013688176 570668618 /nfs/dbraw/zinc/66/86/18/570668618.db2.gz CTKPDVNALASOLQ-QGZVFWFLSA-N 0 3 386.452 2.160 50 30 GEEAHN CCn1c(=O)n(C)nc1C1CCN(Cc2ccc(C#CC(C)(C)O)s2)CC1 ZINC000067742332 523110198 /nfs/dbraw/zinc/11/01/98/523110198.db2.gz BOYCYFFWCVYGOF-UHFFFAOYSA-N 0 3 388.537 2.165 50 30 GEEAHN COc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102537898 525383778 /nfs/dbraw/zinc/38/37/78/525383778.db2.gz KEKKVJVBJOLKND-WOOAAIBNSA-N 0 3 395.459 2.464 50 30 GEEAHN C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN[C@]4(C)CCS(=O)(=O)C4)[C@@H]3C[C@H]12 ZINC000409414360 526892562 /nfs/dbraw/zinc/89/25/62/526892562.db2.gz UMIIIYBLSXDHMJ-KUIXFMFUSA-N 0 3 381.538 2.467 50 30 GEEAHN C=CCn1ncc(CN2CCC3(CC2)c2[nH]cnc2CCN3C(=O)C2CC2)c1C ZINC000095517110 570996102 /nfs/dbraw/zinc/99/61/02/570996102.db2.gz FNBDIUKQNXPQDU-UHFFFAOYSA-N 0 3 394.523 2.387 50 30 GEEAHN C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](N1CCC(C)CC1)C2 ZINC000019113511 206251004 /nfs/dbraw/zinc/25/10/04/206251004.db2.gz CBHKMMYRTDRWBJ-GOSISDBHSA-N 0 3 385.556 2.046 50 30 GEEAHN C=CCN1CC[C@]2(CN(c3ccc(-c4nc(C)no4)cn3)CCN2C)CCC1=O ZINC000095382108 518869961 /nfs/dbraw/zinc/86/99/61/518869961.db2.gz GMYHIUVJPNAEKD-NRFANRHFSA-N 0 3 396.495 2.129 50 30 GEEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c1 ZINC000102864539 525758953 /nfs/dbraw/zinc/75/89/53/525758953.db2.gz DAFJEQQAOVMFJF-WOOAAIBNSA-N 0 3 395.459 2.464 50 30 GEEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1 ZINC000102744034 527602600 /nfs/dbraw/zinc/60/26/00/527602600.db2.gz MCSIGRWTQPTVAX-SELCWUDQSA-N 0 3 382.464 2.020 50 30 GEEAHN COc1ccc(NC(=O)[C@@H]2c3cccc[n+]3CC(=O)N2c2ccccc2[O-])cc1 ZINC000005006568 570394678 /nfs/dbraw/zinc/39/46/78/570394678.db2.gz IOEKUISBUUFXIL-NRFANRHFSA-O 0 3 390.419 2.415 50 30 GEEAHN N#Cc1ccccc1-c1ccc(C(=O)NCCN2CCC[C@H](C(N)=O)C2)cc1 ZINC000426640411 231247628 /nfs/dbraw/zinc/24/76/28/231247628.db2.gz PFVYTBZDDJLPGQ-IBGZPJMESA-N 0 3 376.460 2.152 50 30 GEEAHN N#Cc1ccc(N2CCC[C@@H](NCc3cnc(N4CCOCC4)nc3)C2)c(F)c1 ZINC000068991216 136155897 /nfs/dbraw/zinc/15/58/97/136155897.db2.gz DUJPQGCPMKJOTM-GOSISDBHSA-N 0 3 396.470 2.083 50 30 GEEAHN CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC)C1 ZINC000102180502 521305713 /nfs/dbraw/zinc/30/57/13/521305713.db2.gz KJZORKCOLVWMIU-KBPBESRZSA-N 0 3 382.420 2.189 50 30 GEEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c(C)c1 ZINC000102699928 523375677 /nfs/dbraw/zinc/37/56/77/523375677.db2.gz GJDPGCRUCNGDBR-WOOAAIBNSA-N 0 3 395.459 2.382 50 30 GEEAHN COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000013736049 525218126 /nfs/dbraw/zinc/21/81/26/525218126.db2.gz SJCHNLPJPJQIGM-GOSISDBHSA-N 0 3 398.463 2.175 50 30 GEEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)C2c2ccccc2[N+](=O)[O-])cc1 ZINC000104082599 525944529 /nfs/dbraw/zinc/94/45/29/525944529.db2.gz PCYQGPKOWASAGK-HVESIFNPSA-N 0 3 382.372 2.317 50 30 GEEAHN N#CCSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N21 ZINC000002967833 526476444 /nfs/dbraw/zinc/47/64/44/526476444.db2.gz ADUVLRNQSRVIFL-OAHLLOKOSA-N 0 3 393.428 2.201 50 30 GEEAHN N#CCc1ccc(OC[C@H](O)CNCc2ccc(CN3CCOCC3)cc2)cc1 ZINC000023717741 570330013 /nfs/dbraw/zinc/33/00/13/570330013.db2.gz YGZBNHMIULRDRN-JOCHJYFZSA-N 0 3 395.503 2.114 50 30 GEEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCNCCO)[C@H]2c2cccs2)cc1 ZINC000015079956 570879307 /nfs/dbraw/zinc/87/93/07/570879307.db2.gz ANMCSJCVOHXCEF-KRWDZBQOSA-N 0 3 386.473 2.217 50 30 GEEAHN Cc1cc(C)c(C#N)c(N2CCN(C)[C@@]3(C2)CCC(=O)N(CC2CC2)CC3)n1 ZINC000092107499 136177676 /nfs/dbraw/zinc/17/76/76/136177676.db2.gz DXBTYXPSFBUNBZ-QFIPXVFZSA-N 0 3 381.524 2.483 50 30 GEEAHN C#CCSc1nn2c(nc3c(c2=O)CN(CCc2ccccc2)CC3)s1 ZINC000015414124 518339628 /nfs/dbraw/zinc/33/96/28/518339628.db2.gz JTUBSSUSNOHKBX-UHFFFAOYSA-N 0 3 382.514 2.477 50 30 GEEAHN COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000102737429 525382145 /nfs/dbraw/zinc/38/21/45/525382145.db2.gz ZOYHOWFHNAGOAH-GHNGSUTGSA-N 0 3 398.463 2.018 50 30 GEEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c(C)n1 ZINC000013693276 527223794 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