smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cccc(CN2CCc3nnc([C@H]4CCCO4)n3CC2)c1O ZINC000019744047 539668386 /nfs/dbraw/zinc/66/83/86/539668386.db2.gz RHMAMWQTYBWLEW-MRXNPFEDSA-N 0 3 358.442 2.292 50 10 FECAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2)N(C)C)cc1 ZINC000004330373 206177012 /nfs/dbraw/zinc/17/70/12/206177012.db2.gz ZCYRUONQNJEQJS-SFHVURJKSA-N 0 3 372.444 2.249 50 10 FECAHN Cc1ccc(O)c(CN2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)c1 ZINC000065420570 136136451 /nfs/dbraw/zinc/13/64/51/136136451.db2.gz XOLDPSZNTLJNFI-UHFFFAOYSA-N 0 3 364.453 2.307 50 10 FECAHN COc1cccc(CN2CCN(Cc3ccccc3)[C@@H](CCO)C2)c1O ZINC000023129574 539706434 /nfs/dbraw/zinc/70/64/34/539706434.db2.gz CHSDBYAQIWAFGN-IBGZPJMESA-N 0 3 356.466 2.470 50 10 FECAHN Cc1ccc([O-])c(C[NH2+][C@@H]2CCN(c3ccc(C(=O)NC4CC4)cn3)C2)c1 ZINC000049421009 205171864 /nfs/dbraw/zinc/17/18/64/205171864.db2.gz BWUZAKKDRVGXPV-GOSISDBHSA-N 0 3 366.465 2.356 50 10 FECAHN COc1cccc([C@H]2[NH2+][C@@H](CO)[C@H]3CN(Cc4ccccc4)C[C@H]32)c1[O-] ZINC000065436092 205350360 /nfs/dbraw/zinc/35/03/60/205350360.db2.gz HRQVLOKKBVHXGJ-HLNWXESRSA-N 0 3 354.450 2.154 50 10 FECAHN Cc1noc2ncc(C(=O)NCc3ccc(N4CCNCC4)c(F)c3)cc12 ZINC000237715838 132248352 /nfs/dbraw/zinc/24/83/52/132248352.db2.gz MWDGTSCNLKGUAI-UHFFFAOYSA-N 0 3 369.400 2.010 50 10 FECAHN O=C(NC1CC1)c1ccc(N2CC[C@@H]([NH2+]Cc3cc(F)ccc3[O-])C2)nc1 ZINC000065257007 205331260 /nfs/dbraw/zinc/33/12/60/205331260.db2.gz ICKKNJBFFFNTOF-QGZVFWFLSA-N 0 3 370.428 2.187 50 10 FECAHN Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000004330360 206176731 /nfs/dbraw/zinc/17/67/31/206176731.db2.gz PVGCLEACRVVWFR-LJQANCHMSA-N 0 3 368.481 2.419 50 10 FECAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccccc1)c1ccc2c(c1)CCN2C ZINC000008963949 206218582 /nfs/dbraw/zinc/21/85/82/206218582.db2.gz BWOIPYGMKURIEO-LJQANCHMSA-N 0 3 366.465 2.037 50 10 FECAHN CN(C)CCOC(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000001750282 539342481 /nfs/dbraw/zinc/34/24/81/539342481.db2.gz KMBMOCFNVLMFES-OWBHPGMISA-N 0 3 364.492 2.383 50 10 FECAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccccc1)c1ccc2c(c1)CCN2C ZINC000008963950 539495460 /nfs/dbraw/zinc/49/54/60/539495460.db2.gz BWOIPYGMKURIEO-IBGZPJMESA-N 0 3 366.465 2.037 50 10 FECAHN C[C@@H]1c2ccccc2O[C@@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1 ZINC000237731383 132248636 /nfs/dbraw/zinc/24/86/36/132248636.db2.gz OKNYUYMITXAECS-VLIAUNLRSA-N 0 3 369.440 2.416 50 10 FECAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2)N(C)C)cc1 ZINC000004330382 539382614 /nfs/dbraw/zinc/38/26/14/539382614.db2.gz AVYUQRBPJCFBHT-GOSISDBHSA-N 0 3 354.454 2.110 50 10 FECAHN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000004330346 539382320 /nfs/dbraw/zinc/38/23/20/539382320.db2.gz PNIFZOJCVFYBSP-IBGZPJMESA-N 0 3 368.481 2.419 50 10 FECAHN CN(C)CCOC(=O)CN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000005376070 207097290 /nfs/dbraw/zinc/09/72/90/207097290.db2.gz MCBJBGXPTSJMHM-DHZHZOJOSA-N 0 3 356.494 2.054 50 10 FECAHN Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000004330357 539382340 /nfs/dbraw/zinc/38/23/40/539382340.db2.gz PVGCLEACRVVWFR-IBGZPJMESA-N 0 3 368.481 2.419 50 10 FECAHN O=C(NC1CC1)c1ccc(N2CC[C@H]([NH2+]Cc3ccccc3[O-])C2)nc1 ZINC000065256990 541230607 /nfs/dbraw/zinc/23/06/07/541230607.db2.gz OFYZMNBRUFOWMP-KRWDZBQOSA-N 0 3 352.438 2.048 50 10 FECAHN c1ncn(Cc2ccccc2CNCc2ccc(N3CCOCC3)cc2)n1 ZINC000048711264 136123785 /nfs/dbraw/zinc/12/37/85/136123785.db2.gz XIWOEIDYKNCXFM-UHFFFAOYSA-N 0 3 363.465 2.453 50 10 FECAHN CN(C)CCOC(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000006001132 539421058 /nfs/dbraw/zinc/42/10/58/539421058.db2.gz KMBMOCFNVLMFES-WYMLVPIESA-N 0 3 364.492 2.383 50 10 FECAHN COc1ccc(O)c(CN2CCN(Cc3ccccc3)[C@@H](CCO)C2)c1 ZINC000019841008 524743647 /nfs/dbraw/zinc/74/36/47/524743647.db2.gz FAFZEXVXAFALSD-IBGZPJMESA-N 0 3 356.466 2.470 50 10 FECAHN CCN(CC)C(=O)c1cn(C2CC[NH+](Cc3ccccc3[O-])CC2)nn1 ZINC000015068476 211117354 /nfs/dbraw/zinc/11/73/54/211117354.db2.gz WFBPDRRYVXGJJI-UHFFFAOYSA-N 0 3 357.458 2.303 50 10 FECAHN COc1ccc(N2CCN(CCCNCc3c(C)nn(C)c3C)CC2)cc1 ZINC000012799450 539575027 /nfs/dbraw/zinc/57/50/27/539575027.db2.gz GXLSOVFCWMHVGW-UHFFFAOYSA-N 0 3 371.529 2.347 50 10 FECAHN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000004330349 539382819 /nfs/dbraw/zinc/38/28/19/539382819.db2.gz PNIFZOJCVFYBSP-LJQANCHMSA-N 0 3 368.481 2.419 50 10 FECAHN COc1cccc(CN2CCN(Cc3ccccc3O)C[C@@H]2CCO)c1 ZINC000023359096 211385358 /nfs/dbraw/zinc/38/53/58/211385358.db2.gz WDASYFOFKPXAHM-IBGZPJMESA-N 0 3 356.466 2.470 50 10 FECAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2F)N(C)C)cc1 ZINC000005340478 539408157 /nfs/dbraw/zinc/40/81/57/539408157.db2.gz GJFDPROQEQPGAC-SFHVURJKSA-N 0 3 372.444 2.249 50 10 FECAHN COc1ccc(N2CCN(C3C(=O)c4ccccc4N3C(C)=O)CC2)cc1 ZINC000020579829 571143834 /nfs/dbraw/zinc/14/38/34/571143834.db2.gz NFMHUMQHRGPLCH-NRFANRHFSA-N 0 3 365.433 2.393 50 10 FECAHN Cc1cc(C(=O)NCCN2CCC[C@@H](C(N)=O)C2)c(C)n1-c1ccccc1 ZINC000215547342 548673616 /nfs/dbraw/zinc/67/36/16/548673616.db2.gz SIJIIKQTYKQIHP-QGZVFWFLSA-N 0 3 368.481 2.021 50 10 FECAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCCCC2)N(C)C)cc1 ZINC000005340398 539407868 /nfs/dbraw/zinc/40/78/68/539407868.db2.gz WCFNTLLLYHVJMG-LJQANCHMSA-N 0 3 374.529 2.311 50 10 FECAHN O=C(NC1CCCC1)c1cn([C@@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)nn1 ZINC000012031139 539540601 /nfs/dbraw/zinc/54/06/01/539540601.db2.gz ZLIJCHGUFSRMRU-QGZVFWFLSA-N 0 3 369.469 2.493 50 10 FECAHN O=C(NC1CCCC1)c1cn([C@@H]2CCC[N@H+](Cc3ccccc3[O-])C2)nn1 ZINC000012031139 539540605 /nfs/dbraw/zinc/54/06/05/539540605.db2.gz ZLIJCHGUFSRMRU-QGZVFWFLSA-N 0 3 369.469 2.493 50 10 FECAHN CCOCCCNC(=O)C1CC[NH+](Cc2cccc(OC)c2[O-])CC1 ZINC000006350670 539426329 /nfs/dbraw/zinc/42/63/29/539426329.db2.gz YIDDGCXISDGOQD-UHFFFAOYSA-N 0 3 350.459 2.156 50 10 FECAHN CN(C)c1ccc(/C=C/CN2CCC([C@@]3(C)NC(=O)NC3=O)CC2)cc1 ZINC000012132451 539544938 /nfs/dbraw/zinc/54/49/38/539544938.db2.gz QLDRRUFIMOGVEJ-DPZZJQGRSA-N 0 3 356.470 2.076 50 10 FECAHN O=C(c1cn([C@@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)nn1)N1CCCCC1 ZINC000012028168 539540889 /nfs/dbraw/zinc/54/08/89/539540889.db2.gz CJXCJSCDWZKSIT-QGZVFWFLSA-N 0 3 369.469 2.447 50 10 FECAHN O=C(c1cn([C@@H]2CCC[N@H+](Cc3ccccc3[O-])C2)nn1)N1CCCCC1 ZINC000012028168 539540894 /nfs/dbraw/zinc/54/08/94/539540894.db2.gz CJXCJSCDWZKSIT-QGZVFWFLSA-N 0 3 369.469 2.447 50 10 FECAHN COc1cccc(CN2CCN(Cc3ccccc3O)C[C@H]2CCO)c1 ZINC000104470529 222357152 /nfs/dbraw/zinc/35/71/52/222357152.db2.gz WDASYFOFKPXAHM-LJQANCHMSA-N 0 3 356.466 2.470 50 10 FECAHN CN(C)CCOC(=O)CCN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000004807506 539393049 /nfs/dbraw/zinc/39/30/49/539393049.db2.gz CXSBICVJYBGJGG-ZRDIBKRKSA-N 0 3 370.521 2.444 50 10 FECAHN Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005340508 539408276 /nfs/dbraw/zinc/40/82/76/539408276.db2.gz IFJIJNCNUPXXEA-IBGZPJMESA-N 0 3 368.481 2.419 50 10 FECAHN CN(C)c1ccc(/C=C/CN2CCC([C@]3(C)NC(=O)NC3=O)CC2)cc1 ZINC000012132459 539545134 /nfs/dbraw/zinc/54/51/34/539545134.db2.gz QLDRRUFIMOGVEJ-SGSXCFNPSA-N 0 3 356.470 2.076 50 10 FECAHN COc1ccc(N2CCN(C(=O)[C@@H](N)CCSC)CC2(C)C)cc1 ZINC000091663256 132203073 /nfs/dbraw/zinc/20/30/73/132203073.db2.gz DCEFAOVMEGCVEL-INIZCTEOSA-N 0 3 351.516 2.203 50 10 FECAHN C[C@H]1c2ccccc2O[C@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1 ZINC000237512551 525128371 /nfs/dbraw/zinc/12/83/71/525128371.db2.gz OKNYUYMITXAECS-VBKZILBWSA-N 0 3 369.440 2.416 50 10 FECAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2)N(C)C)cc1 ZINC000004330371 206176837 /nfs/dbraw/zinc/17/68/37/206176837.db2.gz ZCYRUONQNJEQJS-GOSISDBHSA-N 0 3 372.444 2.249 50 10 FECAHN C[C@@H]1c2ccccc2O[C@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1 ZINC000237731718 132248437 /nfs/dbraw/zinc/24/84/37/132248437.db2.gz OKNYUYMITXAECS-JLTOFOAXSA-N 0 3 369.440 2.416 50 10 FECAHN O=C(Nc1ccc(N2CCN(Cc3ccccc3O)CC2)nc1)C1CC1 ZINC000034681516 136117927 /nfs/dbraw/zinc/11/79/27/136117927.db2.gz OJEMJDWAYQHQOB-UHFFFAOYSA-N 0 3 352.438 2.458 50 10 FECAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cccc(F)c2)N(C)C)cc1 ZINC000005340491 206194040 /nfs/dbraw/zinc/19/40/40/206194040.db2.gz URDKNEWTXRQJJC-SFHVURJKSA-N 0 3 372.444 2.249 50 10 FECAHN Cc1cc(C(=O)NCCN2CCC[C@H](C(N)=O)C2)c(C)n1-c1ccccc1 ZINC000215547298 206347682 /nfs/dbraw/zinc/34/76/82/206347682.db2.gz SIJIIKQTYKQIHP-KRWDZBQOSA-N 0 3 368.481 2.021 50 10 FECAHN COc1ccc(O)c(CN2CCN(Cc3ccccc3)[C@H](CCO)C2)c1 ZINC000039363122 205044893 /nfs/dbraw/zinc/04/48/93/205044893.db2.gz FAFZEXVXAFALSD-LJQANCHMSA-N 0 3 356.466 2.470 50 10 FECAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(F)c2)N(C)C)cc1 ZINC000005340488 539407926 /nfs/dbraw/zinc/40/79/26/539407926.db2.gz URDKNEWTXRQJJC-GOSISDBHSA-N 0 3 372.444 2.249 50 10 FECAHN Cc1ccc([O-])c(C[NH2+][C@H]2CCN(c3ccc(C(=O)NC4CC4)cn3)C2)c1 ZINC000049421010 208416806 /nfs/dbraw/zinc/41/68/06/208416806.db2.gz BWUZAKKDRVGXPV-SFHVURJKSA-N 0 3 366.465 2.356 50 10 FECAHN CCOc1cccc(CN2CCc3nnc([C@@H]4CCCO4)n3CC2)c1O ZINC000019744045 539668611 /nfs/dbraw/zinc/66/86/11/539668611.db2.gz RHMAMWQTYBWLEW-INIZCTEOSA-N 0 3 358.442 2.292 50 10 FECAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CCCCCC2)N(C)C)cc1 ZINC000005340402 539408209 /nfs/dbraw/zinc/40/82/09/539408209.db2.gz WCFNTLLLYHVJMG-IBGZPJMESA-N 0 3 374.529 2.311 50 10 FECAHN CNC(=O)C1CC[NH+](Cc2c([O-])c(C(=O)OC)cc3ccccc32)CC1 ZINC000012784980 539574002 /nfs/dbraw/zinc/57/40/02/539574002.db2.gz XSNAHGKFFPWEGK-UHFFFAOYSA-N 0 3 356.422 2.290 50 10 FECAHN CNC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c(C)c2)CN1Cc1ccccc1 ZINC000023363040 211387684 /nfs/dbraw/zinc/38/76/84/211387684.db2.gz GHWOQAMJMLQBHG-PMACEKPBSA-N 0 3 367.493 2.482 50 10 FECAHN O=C(NC1CC1)c1ccc(N2CC[C@H]([NH2+]Cc3cc(F)ccc3[O-])C2)nc1 ZINC000065257008 221189753 /nfs/dbraw/zinc/18/97/53/221189753.db2.gz ICKKNJBFFFNTOF-KRWDZBQOSA-N 0 3 370.428 2.187 50 10 FECAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2F)N(C)C)cc1 ZINC000005340475 539408257 /nfs/dbraw/zinc/40/82/57/539408257.db2.gz GJFDPROQEQPGAC-GOSISDBHSA-N 0 3 372.444 2.249 50 10 FECAHN Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccncc1 ZINC000002378613 210395804 /nfs/dbraw/zinc/39/58/04/210395804.db2.gz XCEWNDQUGDHZOM-UHFFFAOYSA-N 0 3 354.435 2.088 50 10 FECAHN COc1ccc(N2CCN(C3C(=O)c4ccccc4N3C(C)=O)CC2)cc1 ZINC000102437867 132234913 /nfs/dbraw/zinc/23/49/13/132234913.db2.gz NFMHUMQHRGPLCH-OAQYLSRUSA-N 0 3 365.433 2.393 50 10 FECAHN C[C@H]1c2ccccc2O[C@@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1 ZINC000237512054 525125601 /nfs/dbraw/zinc/12/56/01/525125601.db2.gz OKNYUYMITXAECS-XOBRGWDASA-N 0 3 369.440 2.416 50 10 FECAHN O=C(CSC1=NCCN1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000006047850 539420912 /nfs/dbraw/zinc/42/09/12/539420912.db2.gz LECKIZFXHNQUPZ-UHFFFAOYSA-N 0 3 365.414 2.093 50 10 FECAHN O=C(c1cn([C@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)nn1)N1CCCCC1 ZINC000012028171 539541249 /nfs/dbraw/zinc/54/12/49/539541249.db2.gz CJXCJSCDWZKSIT-KRWDZBQOSA-N 0 3 369.469 2.447 50 10 FECAHN O=C(c1cn([C@H]2CCC[N@H+](Cc3ccccc3[O-])C2)nn1)N1CCCCC1 ZINC000012028171 539541255 /nfs/dbraw/zinc/54/12/55/539541255.db2.gz CJXCJSCDWZKSIT-KRWDZBQOSA-N 0 3 369.469 2.447 50 10 FECAHN COc1cccc(CN2CCN(Cc3ccccc3)[C@H](CCO)C2)c1O ZINC000022852428 539700741 /nfs/dbraw/zinc/70/07/41/539700741.db2.gz CHSDBYAQIWAFGN-LJQANCHMSA-N 0 3 356.466 2.470 50 10 FECAHN O=C(Nc1ccccn1)C1CCN(Cc2cc3c(cc2O)OCO3)CC1 ZINC000058168949 221102675 /nfs/dbraw/zinc/10/26/75/221102675.db2.gz INWUKPACCWIMRC-UHFFFAOYSA-N 0 3 355.394 2.367 50 10 FECAHN O=C(NC1CC1)c1ccc(N2CC[C@@H]([NH2+]Cc3ccccc3[O-])C2)nc1 ZINC000065256989 221190444 /nfs/dbraw/zinc/19/04/44/221190444.db2.gz OFYZMNBRUFOWMP-QGZVFWFLSA-N 0 3 352.438 2.048 50 10 FECAHN O=C(NC1CCCC1)c1cn([C@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)nn1 ZINC000012031141 539540766 /nfs/dbraw/zinc/54/07/66/539540766.db2.gz ZLIJCHGUFSRMRU-KRWDZBQOSA-N 0 3 369.469 2.493 50 10 FECAHN O=C(NC1CCCC1)c1cn([C@H]2CCC[N@H+](Cc3ccccc3[O-])C2)nn1 ZINC000012031141 539540771 /nfs/dbraw/zinc/54/07/71/539540771.db2.gz ZLIJCHGUFSRMRU-KRWDZBQOSA-N 0 3 369.469 2.493 50 10 FECAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2)N(C)C)cc1 ZINC000004330384 539382785 /nfs/dbraw/zinc/38/27/85/539382785.db2.gz AVYUQRBPJCFBHT-SFHVURJKSA-N 0 3 354.454 2.110 50 10 FECAHN Cn1cc(C(=O)NC2CC[NH+](Cc3cc4c(cc3[O-])CCC4)CC2)cn1 ZINC000054520639 221054382 /nfs/dbraw/zinc/05/43/82/221054382.db2.gz AXIUBBYEQUPSKZ-UHFFFAOYSA-N 0 3 354.454 2.009 50 10 FECAHN N#[N+]C=C([O-])CCCCCNS(=O)(=O)c1ccc(Br)cc1 ZINC000004844052 539394133 /nfs/dbraw/zinc/39/41/33/539394133.db2.gz FAPZZFRVLORPBV-UHFFFAOYSA-N 0 3 374.260 2.158 50 10 FECAHN Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005340509 539408153 /nfs/dbraw/zinc/40/81/53/539408153.db2.gz IFJIJNCNUPXXEA-LJQANCHMSA-N 0 3 368.481 2.419 50 10 FECAHN