smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCN(CCC)C(=O)c1c2ncc(C)n2c2ncccc2c1N1CC[NH+](C)CC1 ZINC000001856424 132248239 /nfs/dbraw/zinc/24/82/39/132248239.db2.gz GMDGCIWQQCLCEH-UHFFFAOYSA-N 1 0 408.550 3.205 1 0 HGAFRO Cc1ccc2c(cccc2N2CC[NH+](CCc3cc4c(cc3F)OCC(=O)N4)CC2)n1 ZINC000003959329 132269571 /nfs/dbraw/zinc/26/95/71/132269571.db2.gz WIGOHQYSKWOHPH-UHFFFAOYSA-N 1 0 420.488 3.378 1 0 HGAFRO COc1ccccc1OCC[NH2+]C[C@@H](O)COc1cccc2[nH]c3c(cccc3O)c21 ZINC000095617650 571795383 /nfs/dbraw/zinc/79/53/83/571795383.db2.gz GPPVNZVFGNMPNR-MRXNPFEDSA-N 1 0 422.481 3.444 1 0 endogenous,world HGAFRO COc1ccc([C@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)NCc2ccccc2)cc1OC ZINC000014953364 581100217 /nfs/dbraw/zinc/10/02/17/581100217.db2.gz BMQMRSICTKGCCO-QFIPXVFZSA-N 1 0 418.497 3.457 1 0 HGAFRO COc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3c(cccc3O)c21 ZINC000095617649 571795409 /nfs/dbraw/zinc/79/54/09/571795409.db2.gz GPPVNZVFGNMPNR-INIZCTEOSA-N 1 0 422.481 3.444 1 0 endogenous,world HGAFRO CC(=O)Nc1cc(-c2cccc(OC3CC[NH+](C)CC3)c2)nc(-n2nc(C)cc2C)n1 ZINC000040891882 581093611 /nfs/dbraw/zinc/09/36/11/581093611.db2.gz SUAVPMVHEWSQAQ-UHFFFAOYSA-N 1 0 420.517 3.378 1 0 HGAFRO CC(=O)Nc1cc(-c2cc(F)cc(O[C@H]3CC[N@@H+](C)C3)c2)nc(-n2nc(C)cc2C)n1 ZINC000040896184 581093513 /nfs/dbraw/zinc/09/35/13/581093513.db2.gz KNRXPSXSKMZADD-SFHVURJKSA-N 1 0 424.480 3.127 1 0 HGAFRO CC[C@H](O)[C@@H]1CCC[C@@]23C=C[C@@H](C=C4O/C(=C5\OC(=O)C(C)=C5OC)[C@@H](C)[C@@H]42)C[N@H+]13 ZINC000085532592 291234925 /nfs/dbraw/zinc/23/49/25/291234925.db2.gz IBLHUYGHYCXKAE-IVNYRJKLSA-N 1 0 413.514 3.405 1 0 biogenic,in-vitro HGAFRO CNCC[NH2+][C@H]1[C@@H]2CCC[C@]23C[C@]24C[C@H]1CC[C@@]23[C@H](O)C[C@]1(C)CCC[C@@]4(O)C1 ZINC000085547456 291235756 /nfs/dbraw/zinc/23/57/56/291235756.db2.gz WWRLYEVFOYFUPX-BFKSZZARSA-N 1 0 402.623 3.217 1 0 biogenic,in-vitro HGAFRO CNC(=[NH2+])N[C@H](C)CCCC(O)=CC(=O)CCc1ccc(O)c(OC2CCCC2)c1 ZINC000085627149 291235810 /nfs/dbraw/zinc/23/58/10/291235810.db2.gz LFZWZRLWAMWGBL-MRXNPFEDSA-N 1 0 417.550 3.477 1 0 biogenic,in-vitro HGAFRO Cc1ccc(O)cc1Nc1cc(N2CC[NH+](C)CC2)nc(-n2cnc3ccccc32)n1 ZINC000028604151 581092800 /nfs/dbraw/zinc/09/28/00/581092800.db2.gz QBHKYEDKYFZJRF-UHFFFAOYSA-N 1 0 415.501 3.325 1 0 HGAFRO COc1ccc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)NCc2ccccc2)cc1OC ZINC000006247997 581100246 /nfs/dbraw/zinc/10/02/46/581100246.db2.gz BMQMRSICTKGCCO-JOCHJYFZSA-N 1 0 418.497 3.457 1 0 in-vitro HGAFRO Cc1ccc2c(cccc2N2CC[NH+](CCc3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000003959323 132269575 /nfs/dbraw/zinc/26/95/75/132269575.db2.gz KGVROJQOCQABGA-UHFFFAOYSA-N 1 0 402.498 3.239 1 0 HGAFRO COc1cc2[nH+]c(N3CCN(C(=O)Nc4ccccc4)CC3)cc(N)c2cc1OC ZINC000025982267 536895152 /nfs/dbraw/zinc/89/51/52/536895152.db2.gz ZXUNSNIDDUGAHL-UHFFFAOYSA-N 1 0 407.474 3.188 1 0 HGAFRO CCC[N@@H+]1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 ZINC000028570038 581097498 /nfs/dbraw/zinc/09/74/98/581097498.db2.gz YEVWEVZCZZLCDV-UHFFFAOYSA-N 1 0 422.504 3.211 1 0 HGAFRO CC[NH2+][C@H]1CC[C@H](CCCCCCC[C@@H]2CC[C@@H](O)[C@H](C)[NH2+]2)C[C@@]1(O)CC(=O)[O-] ZINC000085488220 291234413 /nfs/dbraw/zinc/23/44/13/291234413.db2.gz ULJNTODAKSWOLS-XKXJBTNPSA-N 1 0 412.615 3.203 1 0 biogenic,in-vitro HGAFRO NC(=[NH2+])SCCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21 ZINC000028362842 581098973 /nfs/dbraw/zinc/09/89/73/581098973.db2.gz ZDFZJOAXAPUMLZ-UHFFFAOYSA-N 1 0 419.510 3.138 1 0 HGAFRO Cc1ccc(O)cc1Nc1cc(NN2CCOCC2)[nH+]c(-n2cnc3ccccc32)n1 ZINC000036187681 581092852 /nfs/dbraw/zinc/09/28/52/581092852.db2.gz HKZOITOMJYEGPC-UHFFFAOYSA-N 1 0 417.473 3.232 1 0 HGAFRO COC1=C(C)C(=O)O/C1=C1/OC2=CCC[N@H+]3[C@@H](CC[C@H]3[C@@H]3C[C@H](C)C(=O)O3)[C@H]2[C@@H]1C ZINC000095910376 291236312 /nfs/dbraw/zinc/23/63/12/291236312.db2.gz NYZQJBRFZJFPKA-AUJUDHOHSA-N 1 0 415.486 3.030 1 0 biogenic,in-vitro HGAFRO COc1cc2c(cc1OC)CN([C@H]1CCC[N@@H+](C3CSCCSC3)C1)CC2 ZINC000020536671 523032455 /nfs/dbraw/zinc/03/24/55/523032455.db2.gz XFKUSZFLGDIREP-SFHVURJKSA-N 1 0 408.633 3.375 1 0 HGAFRO CC[NH2+]C[C@@](O)(CCCCCCC[C@H]1CC[N@@H+]2[C@@H](C)[C@H](O)CC[C@H]2C1)CC(=O)[O-] ZINC000085488238 291234407 /nfs/dbraw/zinc/23/44/07/291234407.db2.gz LCKLHWRKIDBJEH-YKZCJQPKSA-N 1 0 412.615 3.156 1 0 biogenic,in-vitro HGAFRO CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCC([NH+]4CCCCC4)CC3)ccc21 ZINC000004101936 132271175 /nfs/dbraw/zinc/27/11/75/132271175.db2.gz FHAVJCJYODMKDI-UHFFFAOYSA-N 1 0 419.591 3.015 3 0 HGAFRO Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC1CC[NH+](C)CC1 ZINC000013493834 581094634 /nfs/dbraw/zinc/09/46/34/581094634.db2.gz QILQUYGQJMWOFT-WQRHYEAKSA-N 1 0 410.493 3.335 1 0 HGAFRO O=C(c1ccccc1)N1CCN(c2ccc(OCCC[NH+]3CCCCC3)cc2)C(=O)C1 ZINC000028870187 132227520 /nfs/dbraw/zinc/22/75/20/132227520.db2.gz PHYNIXAGJBBVSZ-UHFFFAOYSA-N 1 0 421.541 3.430 1 0 HGAFRO COc1cc2c(cc1OC)CN([C@@H]1CCC[N@@H+](C3CSCCSC3)C1)CC2 ZINC000020536669 523031213 /nfs/dbraw/zinc/03/12/13/523031213.db2.gz XFKUSZFLGDIREP-GOSISDBHSA-N 1 0 408.633 3.375 1 0 HGAFRO CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(OCCOc2cccc(C(F)(F)F)c2)c1 ZINC000013740722 581092157 /nfs/dbraw/zinc/09/21/57/581092157.db2.gz ZJKYATYSNJZLSA-UHFFFAOYSA-N 1 0 421.423 3.349 1 0 HGAFRO CSc1ccccc1N1CC[NH+](CCCCNC(=O)c2cc3ccccn3n2)CC1 ZINC000038225843 581096147 /nfs/dbraw/zinc/09/61/47/581096147.db2.gz DWEHMLBGRQZUJA-UHFFFAOYSA-N 1 0 423.586 3.388 1 0 HGAFRO Cc1ccc2c(cccc2N2CC[NH+](CCc3cc(F)c4c(c3)NC(=O)CO4)CC2)n1 ZINC000003959332 132269539 /nfs/dbraw/zinc/26/95/39/132269539.db2.gz PRYHARAEUCUVIY-UHFFFAOYSA-N 1 0 420.488 3.378 1 0 HGAFRO C[C@H]1CN(C(=O)CCC(=O)NCCC[NH+]2[C@@H](C)CCC[C@@H]2C)c2ccccc2O1 ZINC000006798336 132317275 /nfs/dbraw/zinc/31/72/75/132317275.db2.gz YTEQOHXBFOSWQV-FHWLQOOXSA-N 1 0 401.551 3.350 1 0 HGAFRO CC[N@@H+]1CCC[C@@H]1Cn1c(-c2ccccc2)nc2c1nc(C)nc2N1CCOCC1 ZINC000007991861 132326910 /nfs/dbraw/zinc/32/69/10/132326910.db2.gz FLRFTTRLGXEWMW-LJQANCHMSA-N 1 0 406.534 3.123 1 0 HGAFRO CC(C)(C)c1noc([C@@H]2CCCN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)n1 ZINC000045246030 581091751 /nfs/dbraw/zinc/09/17/51/581091751.db2.gz CRRAGSMZDXBBKM-WBMJQRKESA-N 1 0 410.440 3.408 1 0 HGAFRO Cc1cc(OCCCCNC(N)=[NH2+])cc(OS(=O)(=O)c2ccccc2Cl)c1 ZINC000001893784 581093176 /nfs/dbraw/zinc/09/31/76/581093176.db2.gz PVSDNGWLTSTWIU-UHFFFAOYSA-N 1 0 411.911 3.058 1 0 HGAFRO C[C@H]1CN(C(=O)CCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c2ccccc2O1 ZINC000006798293 132317258 /nfs/dbraw/zinc/31/72/58/132317258.db2.gz UTYFITKPPJFLEB-IBGZPJMESA-N 1 0 421.541 3.362 3 0 HGAFRO CNCC[NH2+][C@H]1[C@@H]2CCC[C@]23C[C@]24C[C@H]1C=C[C@@]23[C@@H](O)[C@@H]1C=C[C@H]2C[C@]1(C)C[C@]4(O)C2 ZINC000085547451 291235818 /nfs/dbraw/zinc/23/58/18/291235818.db2.gz SZXKEYXQHGBVNT-VTKFQSLESA-N 1 0 424.629 3.015 1 0 biogenic,in-vitro HGAFRO C[NH+]1CCN(c2ccc3[nH]c(-c4c(N)c5c(Cl)cccc5[nH]c4=O)nc3c2)CC1 ZINC000040952773 581099990 /nfs/dbraw/zinc/09/99/90/581099990.db2.gz HWEVEQFMAGTKGM-UHFFFAOYSA-N 1 0 408.893 3.059 1 0 HGAFRO CC[NH+]1CCN(CCCOc2ccc3[nH]c(-c4cccc5c4C(=O)NC5)cc3c2)CC1 ZINC000040423583 581095744 /nfs/dbraw/zinc/09/57/44/581095744.db2.gz YUDPJZYRAIXXMD-UHFFFAOYSA-N 1 0 418.541 3.485 1 0 HGAFRO COc1ccccc1N1CC[NH+](CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1 ZINC000028764148 132227578 /nfs/dbraw/zinc/22/75/78/132227578.db2.gz RJNTXRMRYBQFCQ-UHFFFAOYSA-N 1 0 413.562 3.307 1 0 HGAFRO Cc1nc2c(nc(-c3ccccc3)n2CC[NH+]2CCCCC2)c(N2CCOCC2)n1 ZINC000007991821 132326904 /nfs/dbraw/zinc/32/69/04/132326904.db2.gz SRAYKTHLHFKNPF-UHFFFAOYSA-N 1 0 406.534 3.124 1 0 HGAFRO NC(=[NH2+])SCCCn1c2ccccc2c(C2=CC(=O)NC2=O)c1-c1ccccc1 ZINC000027749427 581098940 /nfs/dbraw/zinc/09/89/40/581098940.db2.gz XRFOMFNAMTYCFF-UHFFFAOYSA-N 1 0 404.495 3.365 1 0 HGAFRO Cc1nc2nc(N3CCSCC3)nn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058506720 581093223 /nfs/dbraw/zinc/09/32/23/581093223.db2.gz QHCFSEJTDJDSGH-UHFFFAOYSA-N 1 0 409.346 3.418 1 0 HGAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2cc(-c3ccco3)n[nH]2)CC1 ZINC000013679125 581096095 /nfs/dbraw/zinc/09/60/95/581096095.db2.gz LPYJYJNIIRKQSC-UHFFFAOYSA-N 1 0 423.517 3.011 1 0 HGAFRO Cc1ccc(Cc2cnc(NCCSCc3ccc(C(C)(C)[NH3+])o3)[nH]c2=O)cn1 ZINC000001841483 560184823 /nfs/dbraw/zinc/18/48/23/560184823.db2.gz CZTPLYMKHNEVHO-UHFFFAOYSA-N 1 0 413.547 3.196 1 0 in-vitro HGAFRO CC(=O)Nc1cc(-c2cccc(O[C@H]3CCC[N@@H+](C)C3)c2)nc(-n2nc(C)cc2C)n1 ZINC000040402509 581093556 /nfs/dbraw/zinc/09/35/56/581093556.db2.gz UUVIEOWDBDXRFC-FQEVSTJZSA-N 1 0 420.517 3.378 1 0 HGAFRO [NH3+]CCCCCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc(O)c3)N2C1=O ZINC000028965329 581098495 /nfs/dbraw/zinc/09/84/95/581098495.db2.gz MNECGJMZATXLBT-RBBKRZOGSA-N 1 0 418.497 3.281 1 0 HGAFRO CC[N@@H+]1CCC[C@H]1Cn1c(-c2ccccc2)nc2c1nc(C)nc2N1CCOCC1 ZINC000007991862 132326915 /nfs/dbraw/zinc/32/69/15/132326915.db2.gz FLRFTTRLGXEWMW-IBGZPJMESA-N 1 0 406.534 3.123 1 0 HGAFRO CC(=O)Nc1cc(-c2cc(F)cc(O[C@@H]3CC[N@@H+](C)C3)c2)nc(-n2nc(C)cc2C)n1 ZINC000040895689 581093541 /nfs/dbraw/zinc/09/35/41/581093541.db2.gz KNRXPSXSKMZADD-GOSISDBHSA-N 1 0 424.480 3.127 1 0 HGAFRO Nc1nc(NC[C@H]2CCC[N@@H+]2Cc2ccnc(Cl)c2)cc2nc(-c3ccco3)nn21 ZINC000028383573 581095967 /nfs/dbraw/zinc/09/59/67/581095967.db2.gz MOLYVNPFVBFSRV-CQSZACIVSA-N 1 0 424.896 3.091 1 0 HGAFRO C[C@H](c1ccc(C=O)cc1)[C@H]1C[C@@H]([C@@H]2CC[C@H]3C[C@@H](O)C4(CCCC4)[C@@H]3[NH2+]2)[C@@]2(O)CN12 ZINC000085547696 291241867 /nfs/dbraw/zinc/24/18/67/291241867.db2.gz AGQDWNQOAFWVSL-JCGZKBKESA-N 1 0 424.585 3.057 1 0 biogenic,in-vitro HGAFRO Cc1ccc2c(c1)-c1c(cnn1CC(=O)Nc1ccccc1N1CC[NH+](C)CC1)CO2 ZINC000004911477 132293658 /nfs/dbraw/zinc/29/36/58/132293658.db2.gz RHLFFEDYLGIMGC-UHFFFAOYSA-N 1 0 417.513 3.141 3 0 HGAFRO COc1ccccc1OCC[NH2+]C[C@H](O)COc1ccc(O)c2[nH]c3ccccc3c21 ZINC000006019305 571690078 /nfs/dbraw/zinc/69/00/78/571690078.db2.gz UQJJKVKQRTUYJW-INIZCTEOSA-N 1 0 422.481 3.444 1 0 endogenous,world HGAFRO COc1cccc(-c2cn(-c3ccc(CC[N@H+](C)CCO)cc3)c3ncnc(N)c23)c1 ZINC000003815324 581096164 /nfs/dbraw/zinc/09/61/64/581096164.db2.gz DYVPNYHYZSMFSR-UHFFFAOYSA-N 1 0 417.513 3.145 1 0 HGAFRO O=Cc1ccc([C@@H](C2CCCC2)[C@H]2C[C@@H]([C@@H]3CC[C@@H]4[C@@H](CC[C@@H]4O)[NH2+]3)[C@@]3(O)CN23)cc1 ZINC000085547734 291245517 /nfs/dbraw/zinc/24/55/17/291245517.db2.gz JKSDFJKBZBEDHF-ALUPGHRFSA-N 1 0 424.585 3.057 1 0 biogenic,in-vitro HGAFRO Cc1nc2c(nc(-c3ccccc3)n2CC(C)(C)C[NH+](C)C)c(N2CCOCC2)n1 ZINC000007991831 132326912 /nfs/dbraw/zinc/32/69/12/132326912.db2.gz LTVHSCOTXCKQKZ-UHFFFAOYSA-N 1 0 408.550 3.226 1 0 HGAFRO CC(=O)Nc1cc(-c2cccc(O[C@@H]3CCC[N@@H+](C)C3)c2)nc(-n2nc(C)cc2C)n1 ZINC000040402506 581093590 /nfs/dbraw/zinc/09/35/90/581093590.db2.gz UUVIEOWDBDXRFC-HXUWFJFHSA-N 1 0 420.517 3.378 1 0 HGAFRO CCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1-c1ccc(C[NH3+])cc1CCO ZINC000085597482 291234040 /nfs/dbraw/zinc/23/40/40/291234040.db2.gz HFBLBSFSWUELSC-LJQANCHMSA-N 1 0 415.530 3.114 1 0 biogenic,in-vitro HGAFRO [NH3+][C@H]1CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2cnn3ccccc23)c(Cl)s1 ZINC000068198014 338266922 /nfs/dbraw/zinc/26/69/22/338266922.db2.gz ABJKGOCENLTNOZ-GXFFZTMASA-N 1 0 411.865 3.356 1 0 in-vivo HGAFRO CC(C)(F)c1nc([C@@H]2CCCN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)no1 ZINC000045254910 581094215 /nfs/dbraw/zinc/09/42/15/581094215.db2.gz RHMVNRUGRITMJY-ABAIWWIYSA-N 1 0 414.403 3.315 1 0 HGAFRO COc1ccc(Cc2noc(CN(C)C3CC(C)(C)[NH2+]C(C)(C)C3)n2)cc1OC ZINC000036385649 524171087 /nfs/dbraw/zinc/17/10/87/524171087.db2.gz ZFOXCKBEMZWIBI-UHFFFAOYSA-N 1 0 402.539 3.419 3 0 HGAFRO CC(=O)n1c(=O)oc(CC[NH+]2CCN(c3ccccc3)CC2)c1-c1ccc(F)cc1 ZINC000026295577 534960291 /nfs/dbraw/zinc/96/02/91/534960291.db2.gz JPPWDXMUCJUVPJ-UHFFFAOYSA-N 1 0 409.461 3.272 1 0 HGAFRO O=C1NCc2cccc(-c3cc4cc(OCCC[NH+]5CCC(O)CC5)ccc4[nH]3)c21 ZINC000040949518 581098094 /nfs/dbraw/zinc/09/80/94/581098094.db2.gz XFVLOFSAMRZDHH-UHFFFAOYSA-N 1 0 405.498 3.304 1 0 HGAFRO CC[NH2+]C[C@@](O)(CCCCCC1CCC([C@@H]2CC[C@@H](O)[C@H](C)[NH2+]2)CC1)CC(=O)[O-] ZINC000085488199 291234432 /nfs/dbraw/zinc/23/44/32/291234432.db2.gz RXQZXAKDIGSTAT-DJCPBAOHSA-N 1 0 412.615 3.060 1 0 biogenic,in-vitro HGAFRO CC[NH+](CC)CCCn1c2nc(C)nc(N3CCOCC3)c2nc1-c1ccccc1 ZINC000007991871 132326845 /nfs/dbraw/zinc/32/68/45/132326845.db2.gz PMNKCEISSKGJKN-UHFFFAOYSA-N 1 0 408.550 3.370 1 0 HGAFRO C[C@@H]1CN(C(=O)CCC(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)c2ccccc2O1 ZINC000015942058 132463389 /nfs/dbraw/zinc/46/33/89/132463389.db2.gz RKRQHGNWAYNPFJ-GBESFXJTSA-N 1 0 401.551 3.065 1 0 HGAFRO CC[NH2+]C[C@@](O)(CCCCCCC[C@@H]1C=C[N@H+]2[C@@H](C)[C@H](O)CC[C@H]2C1)CC(=O)[O-] ZINC000103573273 291234418 /nfs/dbraw/zinc/23/44/18/291234418.db2.gz WXWUNSRDEWGYSH-UKPGDCENSA-N 1 0 410.599 3.280 1 0 biogenic,in-vitro HGAFRO C[C@@H]1CN(C(=O)CCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c2ccccc2O1 ZINC000006798292 132317233 /nfs/dbraw/zinc/31/72/33/132317233.db2.gz UTYFITKPPJFLEB-LJQANCHMSA-N 1 0 421.541 3.362 3 0 HGAFRO