smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)C[NH+]2CCCCC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000007587414 204244048 /nfs/dbraw/zinc/24/40/48/204244048.db2.gz BLGHTIQZTDOUEY-UHFFFAOYSA-N 1 1 375.494 2.410 50 10 GECAMO Cc1ccccc1N1C(=O)C(=CNCCC[NH+]2CCCCC2)C(=O)NC1=S ZINC000020266142 570250739 /nfs/dbraw/zinc/25/07/39/570250739.db2.gz FEIPDRLMKPOTRQ-JQIJEIRASA-N 1 1 386.521 2.092 50 10 GECAMO COc1cccc(O)c1CN1CCN(C2CC[NH+](C(C)C)CC2)[C@H](CCO)C1 ZINC000104325896 570257055 /nfs/dbraw/zinc/25/70/55/570257055.db2.gz LCAJJOOJMVJUCN-LJQANCHMSA-N 1 1 391.556 2.142 50 10 GECAMO CN(C)c1ccc(CNC(=O)NCc2ccccc2C[NH+]2CCN(C)CC2)cc1 ZINC000032937686 570953156 /nfs/dbraw/zinc/95/31/56/570953156.db2.gz RLACTBBAGGUPFV-UHFFFAOYSA-N 1 1 395.551 2.499 50 10 GECAMO COc1cccc(C[N@H+]2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c1O ZINC000012047745 204369179 /nfs/dbraw/zinc/36/91/79/204369179.db2.gz RJYYZHNSGOWQEE-QGZVFWFLSA-N 1 1 399.495 2.456 50 10 GECAMO C[N@@H+](CCn1cnc2ccsc2c1=O)Cc1ccc(N2CCOCC2)cc1 ZINC000095962686 136182912 /nfs/dbraw/zinc/18/29/12/136182912.db2.gz NZJUHWRPMPQYFA-UHFFFAOYSA-N 1 1 384.505 2.427 50 10 GECAMO CC(C)N1CC[N@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@@H]1CCO ZINC000022851236 570330880 /nfs/dbraw/zinc/33/08/80/570330880.db2.gz PZXGJDCODOHOAK-IBGZPJMESA-N 1 1 375.513 2.161 50 10 GECAMO CC(C)[N@@H+]1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@@H]1CCO ZINC000022851236 570330884 /nfs/dbraw/zinc/33/08/84/570330884.db2.gz PZXGJDCODOHOAK-IBGZPJMESA-N 1 1 375.513 2.161 50 10 GECAMO CC(C)[N@H+]1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@@H]1CCO ZINC000022851236 570330886 /nfs/dbraw/zinc/33/08/86/570330886.db2.gz PZXGJDCODOHOAK-IBGZPJMESA-N 1 1 375.513 2.161 50 10 GECAMO COc1ccc(O)c(C[N@H+]2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c1 ZINC000012079140 204370076 /nfs/dbraw/zinc/37/00/76/204370076.db2.gz IUXQDKIEIASSSG-QGZVFWFLSA-N 1 1 399.495 2.456 50 10 GECAMO C[NH+]1CCN(C(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)CC1 ZINC000019338825 570976404 /nfs/dbraw/zinc/97/64/04/570976404.db2.gz UIICMRMNONXVGY-QINSGFPZSA-N 1 1 393.509 2.191 50 10 GECAMO Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CC[NH+](C)CC3)C2=O)cc1 ZINC000019618514 571021566 /nfs/dbraw/zinc/02/15/66/571021566.db2.gz LLYNLQDHLONHOO-DTQAZKPQSA-N 1 1 389.546 2.360 50 10 GECAMO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)c4ncccc4O)C3)CC2)cc1 ZINC000072169325 136167542 /nfs/dbraw/zinc/16/75/42/136167542.db2.gz TXYVNDRVACIGBT-SFHVURJKSA-N 1 1 396.491 2.223 50 10 GECAMO COc1ccc(N2CCN([C@H]3CCC[N@@H+](CC(=O)N(C)C(C)C)C3)CC2)cc1 ZINC000072171453 136167553 /nfs/dbraw/zinc/16/75/53/136167553.db2.gz WRHIDDKNGIQZNT-FQEVSTJZSA-N 1 1 388.556 2.148 50 10 GECAMO COc1ccc(N2CC[NH+]([C@H]3CCCN(CC(=O)N(C)C(C)C)C3)CC2)cc1 ZINC000072171453 136167554 /nfs/dbraw/zinc/16/75/54/136167554.db2.gz WRHIDDKNGIQZNT-FQEVSTJZSA-N 1 1 388.556 2.148 50 10 GECAMO COc1ccc(C[N@H+]2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c(O)c1 ZINC000011881591 204360985 /nfs/dbraw/zinc/36/09/85/204360985.db2.gz NNVHJQAHOMSYHP-KRWDZBQOSA-N 1 1 399.495 2.456 50 10 GECAMO C[NH+]1CCN(C(=O)CCN2C(=O)/C(=C/c3ccccc3)SC2=S)CC1 ZINC000019301021 531576403 /nfs/dbraw/zinc/57/64/03/531576403.db2.gz VLVAGNGDXMZSIX-SQFISAMPSA-N 1 1 375.519 2.052 50 10 GECAMO C[NH+]1CCN(c2cc(NCCO)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000006737957 204197220 /nfs/dbraw/zinc/19/72/20/204197220.db2.gz GLOUKSRGTWZYHU-UHFFFAOYSA-N 1 1 378.432 2.195 50 10 GECAMO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000000719709 524426612 /nfs/dbraw/zinc/42/66/12/524426612.db2.gz ZMYQOCUQGBQAIG-GOSISDBHSA-N 1 1 387.436 2.165 50 10 GECAMO COc1cccc(CN2CC[N@@H+](Cc3cccc(OC)c3O)C[C@@H]2CCO)c1 ZINC000019839953 570224038 /nfs/dbraw/zinc/22/40/38/570224038.db2.gz RJJSBCMKOWOYIK-IBGZPJMESA-N 1 1 386.492 2.478 50 10 GECAMO C[N@@H+](CCc1ccccc1)[C@@H]1CCCN(C(=O)CN2C(=O)CSC2=S)C1 ZINC000012091153 570607745 /nfs/dbraw/zinc/60/77/45/570607745.db2.gz XSPDZYDTGSKQBD-MRXNPFEDSA-N 1 1 391.562 2.012 50 10 GECAMO C[N@H+](Cc1ccc(N2CCOCC2)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000032771853 570805423 /nfs/dbraw/zinc/80/54/23/570805423.db2.gz IOWRDABBKKFVCY-OAQYLSRUSA-N 1 1 393.487 2.283 50 10 GECAMO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000032771853 570805427 /nfs/dbraw/zinc/80/54/27/570805427.db2.gz IOWRDABBKKFVCY-OAQYLSRUSA-N 1 1 393.487 2.283 50 10 GECAMO C[NH+]1CCN(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)CC1 ZINC000019791500 531580238 /nfs/dbraw/zinc/58/02/38/531580238.db2.gz LNHRXUKUEQIWEX-QBFSEMIESA-N 1 1 381.548 2.113 50 10 GECAMO C[NH+]1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccccc2O)CC1 ZINC000020624305 570273154 /nfs/dbraw/zinc/27/31/54/570273154.db2.gz LLRRRBNZYJKFGW-QGZVFWFLSA-N 1 1 384.505 2.379 50 10 GECAMO CCN1C(=O)S/C(=C/c2ccc(N3CC[NH+](C)CC3)c([N+](=O)[O-])c2)C1=O ZINC000008763302 204288518 /nfs/dbraw/zinc/28/85/18/204288518.db2.gz HVPDAMYBSPLVBG-RVDMUPIBSA-N 1 1 376.438 2.403 50 10 GECAMO COc1ccc(O)c(C[N@H+]2CCC[C@H](n3cc(C(=O)NCC(C)C)nn3)C2)c1 ZINC000012125877 221155549 /nfs/dbraw/zinc/15/55/49/221155549.db2.gz NPZUQKIHPQXRIO-INIZCTEOSA-N 1 1 387.484 2.215 50 10 GECAMO CN(C)c1ccc(C[NH+]2CCN(CC(=O)Nc3cccc4nonc43)CC2)cc1 ZINC000022752387 570326181 /nfs/dbraw/zinc/32/61/81/570326181.db2.gz WZTCZDXZGRFYSI-UHFFFAOYSA-N 1 1 394.479 2.045 50 10 GECAMO C[NH+]1CCN(C(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)CC1 ZINC000021487189 207230274 /nfs/dbraw/zinc/23/02/74/207230274.db2.gz UIICMRMNONXVGY-NTCAYCPXSA-N 1 1 393.509 2.191 50 10 GECAMO Cc1cccc(NC(=O)CN2CC[NH+](Cc3cc4c(cc3O)OCO4)CC2)c1C ZINC000022797739 207262152 /nfs/dbraw/zinc/26/21/52/207262152.db2.gz QEEVPCIFFLXLNB-UHFFFAOYSA-N 1 1 397.475 2.494 50 10 GECAMO O=S(=O)(N1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1)N1CCCCCC1 ZINC000032888216 570885466 /nfs/dbraw/zinc/88/54/66/570885466.db2.gz ZDVJVFWMDSGMKR-UHFFFAOYSA-N 1 1 393.553 2.119 50 10 GECAMO CCOC(=O)c1cnn2c1[nH]c(C[NH+]1CCN(c3cccc(C)c3)CC1)cc2=O ZINC000047279814 132428229 /nfs/dbraw/zinc/42/82/29/132428229.db2.gz YYQHLJVJPMUWQG-UHFFFAOYSA-N 1 1 395.463 2.242 50 10 GECAMO C[C@@H](NC(=O)c1ccco1)c1nnc2n1CC[N@H+](Cc1ccccc1O)CC2 ZINC000011995424 570597480 /nfs/dbraw/zinc/59/74/80/570597480.db2.gz BZZMYRUQVPITOA-CQSZACIVSA-N 1 1 381.436 2.126 50 10 GECAMO COCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000022665363 207259677 /nfs/dbraw/zinc/25/96/77/207259677.db2.gz JYBIZJABLICGLM-JOCHJYFZSA-N 1 1 396.535 2.379 50 10 GECAMO CC(C)N1CC[N@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@H]1CCO ZINC000104625212 535196564 /nfs/dbraw/zinc/19/65/64/535196564.db2.gz PZXGJDCODOHOAK-LJQANCHMSA-N 1 1 375.513 2.161 50 10 GECAMO CC(C)[N@@H+]1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@H]1CCO ZINC000104625212 535196567 /nfs/dbraw/zinc/19/65/67/535196567.db2.gz PZXGJDCODOHOAK-LJQANCHMSA-N 1 1 375.513 2.161 50 10 GECAMO CC(C)[N@H+]1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@H]1CCO ZINC000104625212 535196570 /nfs/dbraw/zinc/19/65/70/535196570.db2.gz PZXGJDCODOHOAK-LJQANCHMSA-N 1 1 375.513 2.161 50 10 GECAMO COc1cc(CN2CC[N@@H+](Cc3ccccc3O)C[C@@H]2CCO)cc(OC)c1 ZINC000019792524 207161059 /nfs/dbraw/zinc/16/10/59/207161059.db2.gz AONVYRFBVPQKKX-IBGZPJMESA-N 1 1 386.492 2.478 50 10 GECAMO CC[NH+](CC)CCCNC=C1C(=O)NC(=S)N(c2cccc(Cl)c2)C1=O ZINC000103886207 570890024 /nfs/dbraw/zinc/89/00/24/570890024.db2.gz FWAKXJIFWFCOHZ-NTCAYCPXSA-N 1 1 394.928 2.293 50 10 GECAMO CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000035392515 570348204 /nfs/dbraw/zinc/34/82/04/570348204.db2.gz IAHPYXTTWQTPLS-OAQYLSRUSA-N 1 1 394.519 2.104 50 10 GECAMO CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000035392515 570348206 /nfs/dbraw/zinc/34/82/06/570348206.db2.gz IAHPYXTTWQTPLS-OAQYLSRUSA-N 1 1 394.519 2.104 50 10 GECAMO C/C(NN1CC[NH+](C)CC1)=C1/C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000009135134 570550317 /nfs/dbraw/zinc/55/03/17/570550317.db2.gz KDXOHUSFTQEQDQ-JZJYNLBNSA-N 1 1 375.476 2.464 50 10 GECAMO COc1cc(CN2CC[N@@H+](Cc3ccccc3O)C[C@H]2CCO)cc(OC)c1 ZINC000104461060 570258461 /nfs/dbraw/zinc/25/84/61/570258461.db2.gz AONVYRFBVPQKKX-LJQANCHMSA-N 1 1 386.492 2.478 50 10 GECAMO CN(C)c1ccc(CN(CCC[NH+]2CCOCC2)C(=S)NC2CC2)cc1 ZINC000020215704 207184086 /nfs/dbraw/zinc/18/40/86/207184086.db2.gz SBADPIWOJORPPZ-UHFFFAOYSA-N 1 1 376.570 2.314 50 10 GECAMO CC(C)N1C(=O)NC(=O)C(=CNCCC2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000020623393 207208370 /nfs/dbraw/zinc/20/83/70/207208370.db2.gz VVIODLNTXDLYBP-XMHGGMMESA-N 1 1 398.507 2.249 50 10 GECAMO COCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000022665368 207260203 /nfs/dbraw/zinc/26/02/03/207260203.db2.gz JYBIZJABLICGLM-QFIPXVFZSA-N 1 1 396.535 2.379 50 10 GECAMO CCOc1cccc([C@H]2NC(=[NH2+])Nc3nc4cc5c(cc4n32)OCCCO5)c1O ZINC000009156659 521424515 /nfs/dbraw/zinc/42/45/15/521424515.db2.gz SGYQCECVBLMKRC-SFHVURJKSA-N 1 1 395.419 2.398 50 10 GECAMO O=C(NCC[NH+]1CCN(c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1 ZINC000016488077 210191473 /nfs/dbraw/zinc/19/14/73/210191473.db2.gz JAKKKSLLUYJMOC-UHFFFAOYSA-N 1 1 382.464 2.402 50 10 GECAMO COc1cccc(CN2CC[N@@H+](Cc3ccc(OC)cc3O)C[C@@H]2CCO)c1 ZINC000020995324 210373621 /nfs/dbraw/zinc/37/36/21/210373621.db2.gz HVTJMRBHHXVNPZ-IBGZPJMESA-N 1 1 386.492 2.478 50 10 GECAMO CCN(CC)C(=O)c1cn([C@@H]2CCC[N@@H+](Cc3cc(OC)ccc3O)C2)nn1 ZINC000015002439 210142350 /nfs/dbraw/zinc/14/23/50/210142350.db2.gz VYBHWFHSDMWINL-MRXNPFEDSA-N 1 1 387.484 2.311 50 10 GECAMO O=C1NC(=S)N(c2ccccc2Cl)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000020024668 210313168 /nfs/dbraw/zinc/31/31/68/210313168.db2.gz LAVCHFSLJIYDRC-OUKQBFOZSA-N 1 1 392.912 2.047 50 10 GECAMO CC[NH+](CC)CCCNC=C1C(=O)NC(=S)N(c2cccc(Cl)c2)C1=O ZINC000019990074 210311067 /nfs/dbraw/zinc/31/10/67/210311067.db2.gz FWAKXJIFWFCOHZ-QINSGFPZSA-N 1 1 394.928 2.293 50 10 GECAMO COc1ccc(O)c(CN2CCN(C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)c1 ZINC000019744474 210291375 /nfs/dbraw/zinc/29/13/75/210291375.db2.gz JNYRKTGLJJWHPY-FQEVSTJZSA-N 1 1 391.556 2.142 50 10 GECAMO COc1ccc(N2CCN([C@@H]3CCC[N@@H+](CC(=O)N(C)C(C)C)C3)CC2)cc1 ZINC000072171454 136167590 /nfs/dbraw/zinc/16/75/90/136167590.db2.gz WRHIDDKNGIQZNT-HXUWFJFHSA-N 1 1 388.556 2.148 50 10 GECAMO COc1ccc(N2CC[NH+]([C@@H]3CCCN(CC(=O)N(C)C(C)C)C3)CC2)cc1 ZINC000072171454 136167591 /nfs/dbraw/zinc/16/75/91/136167591.db2.gz WRHIDDKNGIQZNT-HXUWFJFHSA-N 1 1 388.556 2.148 50 10 GECAMO O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000019359837 210244383 /nfs/dbraw/zinc/24/43/83/210244383.db2.gz PKCWPOODPFTVHC-NTCAYCPXSA-N 1 1 392.912 2.047 50 10 GECAMO CCOC(=O)N1CCN([C@@H]2CCC[N@@H+](Cc3cc(OC)ccc3O)C2)CC1 ZINC000019228097 210233913 /nfs/dbraw/zinc/23/39/13/210233913.db2.gz HDLNZEATEOOLQL-QGZVFWFLSA-N 1 1 377.485 2.139 50 10 GECAMO CCOC(=O)N1CCN([C@H]2CCC[N@@H+](Cc3cc(OC)ccc3O)C2)CC1 ZINC000019228100 210233945 /nfs/dbraw/zinc/23/39/45/210233945.db2.gz HDLNZEATEOOLQL-KRWDZBQOSA-N 1 1 377.485 2.139 50 10 GECAMO CCN(CC)C(=O)c1cn([C@H]2CCC[N@@H+](Cc3ccc(OC)cc3O)C2)nn1 ZINC000015067591 210148417 /nfs/dbraw/zinc/14/84/17/210148417.db2.gz MRNZIEOABVBZHS-INIZCTEOSA-N 1 1 387.484 2.311 50 10 GECAMO C[NH+]1CCN(C(=O)CCCN2C(=O)/C(=C/c3ccccc3)SC2=S)CC1 ZINC000019720555 210289222 /nfs/dbraw/zinc/28/92/22/210289222.db2.gz HOVJAXXECPOCKW-PEZBUJJGSA-N 1 1 389.546 2.442 50 10 GECAMO CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000019708029 210284005 /nfs/dbraw/zinc/28/40/05/210284005.db2.gz LUPVFPFSKFMDKF-FXBPSFAMSA-N 1 1 392.503 2.298 50 10 GECAMO O=c1cc([C@@H]2CCC[N@H+](C3CCN(c4ccc5c(c4)OCO5)CC3)C2)nc[nH]1 ZINC000023543046 209176786 /nfs/dbraw/zinc/17/67/86/209176786.db2.gz XMIKDRKGUXCGKC-OAHLLOKOSA-N 1 1 382.464 2.347 50 10 GECAMO COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)c4ncccc4O)C3)CC2)cc1 ZINC000072169324 136167465 /nfs/dbraw/zinc/16/74/65/136167465.db2.gz TXYVNDRVACIGBT-GOSISDBHSA-N 1 1 396.491 2.223 50 10 GECAMO COc1cccc(CN2CC[N@@H+](Cc3cccc(OC)c3O)C[C@H]2CCO)c1 ZINC000104332370 570257274 /nfs/dbraw/zinc/25/72/74/570257274.db2.gz RJJSBCMKOWOYIK-LJQANCHMSA-N 1 1 386.492 2.478 50 10 GECAMO C[C@H](NC(=O)c1ccco1)c1nnc2n1CC[N@H+](Cc1ccccc1O)CC2 ZINC000011995425 570597476 /nfs/dbraw/zinc/59/74/76/570597476.db2.gz BZZMYRUQVPITOA-AWEZNQCLSA-N 1 1 381.436 2.126 50 10 GECAMO CCCCN1C(=O)NC(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000020024933 210313047 /nfs/dbraw/zinc/31/30/47/210313047.db2.gz SVSPEYGLHMFUNK-JXAWBTAJSA-N 1 1 384.480 2.003 50 10 GECAMO COc1ccc(N2CCC[N@@H+](CCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 ZINC000083947480 570981869 /nfs/dbraw/zinc/98/18/69/570981869.db2.gz ZTBQUWBITFNQBS-UHFFFAOYSA-N 1 1 386.496 2.072 50 10 GECAMO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000095544940 136181857 /nfs/dbraw/zinc/18/18/57/136181857.db2.gz IUUVTIJYRFHZFV-KRWDZBQOSA-N 1 1 387.436 2.165 50 10 GECAMO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000000719708 524425609 /nfs/dbraw/zinc/42/56/09/524425609.db2.gz ZMYQOCUQGBQAIG-SFHVURJKSA-N 1 1 387.436 2.165 50 10 GECAMO COc1cccc(CN2CCN(C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)c1O ZINC000019336397 210242484 /nfs/dbraw/zinc/24/24/84/210242484.db2.gz LLKDGSMJQFDXDH-FQEVSTJZSA-N 1 1 391.556 2.142 50 10 GECAMO C[N@H+](Cc1ccc(N2CCOCC2)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000102685744 136190447 /nfs/dbraw/zinc/19/04/47/136190447.db2.gz IOWRDABBKKFVCY-NRFANRHFSA-N 1 1 393.487 2.283 50 10 GECAMO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000102685744 136190448 /nfs/dbraw/zinc/19/04/48/136190448.db2.gz IOWRDABBKKFVCY-NRFANRHFSA-N 1 1 393.487 2.283 50 10 GECAMO COc1ccc(N2CCC([N@H+]3CC[C@@H](Nc4ncccn4)[C@H](O)C3)CC2)cc1 ZINC000299785509 570654189 /nfs/dbraw/zinc/65/41/89/570654189.db2.gz STQCSGLSHNXUPL-WOJBJXKFSA-N 1 1 383.496 2.001 50 10 GECAMO C[NH+]1CCN(C(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)CC1 ZINC000019891039 531578886 /nfs/dbraw/zinc/57/88/86/531578886.db2.gz MMAVIOVQHABPOO-WYMLVPIESA-N 1 1 379.507 2.035 50 10 GECAMO CCOc1cccc([C@@H]2NC(=[NH2+])Nc3nc4cc5c(cc4n32)OCCCO5)c1O ZINC000009156658 521416399 /nfs/dbraw/zinc/41/63/99/521416399.db2.gz SGYQCECVBLMKRC-GOSISDBHSA-N 1 1 395.419 2.398 50 10 GECAMO CCOc1ccc(O)c([C@@H]2NC(=[NH2+])Nc3nc4cc5c(cc4n32)OCCCO5)c1 ZINC000008776427 221058004 /nfs/dbraw/zinc/05/80/04/221058004.db2.gz OOEHTAKVZPAYSN-GOSISDBHSA-N 1 1 395.419 2.398 50 10 GECAMO CCc1ccc(/C=C2\SC(=S)N(CC(=O)N3CC[NH+](C)CC3)C2=O)cc1 ZINC000015799448 221345566 /nfs/dbraw/zinc/34/55/66/221345566.db2.gz FLXDEGKMIVIETR-VBKFSLOCSA-N 1 1 389.546 2.224 50 10 GECAMO O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000019996877 570234620 /nfs/dbraw/zinc/23/46/20/570234620.db2.gz MILMWTXDAMDQBV-NTCAYCPXSA-N 1 1 392.912 2.047 50 10 GECAMO COc1cccc(CN2CC[N@@H+](Cc3ccc(OC)cc3O)C[C@H]2CCO)c1 ZINC000104401818 570257656 /nfs/dbraw/zinc/25/76/56/570257656.db2.gz HVTJMRBHHXVNPZ-LJQANCHMSA-N 1 1 386.492 2.478 50 10 GECAMO CN(C)c1cc(NCC[N@@H+](C)CCO)c2c3c1noc3-c1ccccc1C2=O ZINC000006737860 570562084 /nfs/dbraw/zinc/56/20/84/570562084.db2.gz SDXARLYWKJFOKQ-UHFFFAOYSA-N 1 1 380.448 2.441 50 10 GECAMO COc1ccc(O)c(C[N@H+]2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c1 ZINC000012079142 221148143 /nfs/dbraw/zinc/14/81/43/221148143.db2.gz IUXQDKIEIASSSG-KRWDZBQOSA-N 1 1 399.495 2.456 50 10 GECAMO COc1ccc(N2CC[NH+](CCNC(=O)Cc3noc4ccccc34)CC2)cc1 ZINC000015675007 221338493 /nfs/dbraw/zinc/33/84/93/221338493.db2.gz ZPFQHDTXEWMIEE-UHFFFAOYSA-N 1 1 394.475 2.317 50 10 GECAMO COc1cccc(O)c1CN1CCN(C2CC[NH+](C(C)C)CC2)[C@@H](CCO)C1 ZINC000095498914 222333617 /nfs/dbraw/zinc/33/36/17/222333617.db2.gz LCAJJOOJMVJUCN-IBGZPJMESA-N 1 1 391.556 2.142 50 10 GECAMO CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1 ZINC000101268485 570818823 /nfs/dbraw/zinc/81/88/23/570818823.db2.gz ZKTJXJPFLFPBNM-UHFFFAOYSA-N 1 1 390.436 2.317 50 10 GECAMO C[NH+]1CCN(C(=O)CCN2C(=O)/C(=C\c3cccs3)SC2=S)CC1 ZINC000026771435 531618968 /nfs/dbraw/zinc/61/89/68/531618968.db2.gz LNHRXUKUEQIWEX-ACCUITESSA-N 1 1 381.548 2.113 50 10 GECAMO CCN(CC)C(=O)c1cn([C@@H]2CCC[N@@H+](Cc3ccc(OC)cc3O)C2)nn1 ZINC000015067589 221329064 /nfs/dbraw/zinc/32/90/64/221329064.db2.gz MRNZIEOABVBZHS-MRXNPFEDSA-N 1 1 387.484 2.311 50 10 GECAMO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000095544941 136181890 /nfs/dbraw/zinc/18/18/90/136181890.db2.gz IUUVTIJYRFHZFV-QGZVFWFLSA-N 1 1 387.436 2.165 50 10 GECAMO COc1cccc(CN2CCN(C3CC[NH+](C(C)C)CC3)[C@H](CCO)C2)c1O ZINC000104439283 570258555 /nfs/dbraw/zinc/25/85/55/570258555.db2.gz LLKDGSMJQFDXDH-HXUWFJFHSA-N 1 1 391.556 2.142 50 10 GECAMO CCCN1C(=O)/C(=C\N2CC[NH+](CCc3ccccn3)CC2)SC1=S ZINC000020649500 531581914 /nfs/dbraw/zinc/58/19/14/531581914.db2.gz TVQFHBSVMXYPFX-JQIJEIRASA-N 1 1 376.551 2.353 50 10 GECAMO COc1ccc(C[N@H+]2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c(O)c1 ZINC000011881590 221134340 /nfs/dbraw/zinc/13/43/40/221134340.db2.gz NNVHJQAHOMSYHP-QGZVFWFLSA-N 1 1 399.495 2.456 50 10 GECAMO COc1ccc(O)c(C[N@H+]2CCC[C@@H](n3cc(C(=O)NCC(C)C)nn3)C2)c1 ZINC000012125868 221156287 /nfs/dbraw/zinc/15/62/87/221156287.db2.gz NPZUQKIHPQXRIO-MRXNPFEDSA-N 1 1 387.484 2.215 50 10 GECAMO COc1cccc(C[N@H+]2CCCC[C@@H]2CCn2cc(C(=O)NC3CC3)nn2)c1O ZINC000015067454 221329403 /nfs/dbraw/zinc/32/94/03/221329403.db2.gz HZHMUOGGNVYXTA-QGZVFWFLSA-N 1 1 399.495 2.329 50 10 GECAMO COc1ccc(O)c(CN2CCN(C3CC[NH+](C(C)C)CC3)[C@H](CCO)C2)c1 ZINC000104318727 570257038 /nfs/dbraw/zinc/25/70/38/570257038.db2.gz JNYRKTGLJJWHPY-HXUWFJFHSA-N 1 1 391.556 2.142 50 10 GECAMO CN(C)c1ccc(C[NH+]2CCN(Cc3nc(C(=O)NCC4CC4)co3)CC2)cc1 ZINC000034678223 570294442 /nfs/dbraw/zinc/29/44/42/570294442.db2.gz MAOQTUVYIDPZFV-UHFFFAOYSA-N 1 1 397.523 2.198 50 10 GECAMO CCCCN1C(=O)NC(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000100794121 570447697 /nfs/dbraw/zinc/44/76/97/570447697.db2.gz SVSPEYGLHMFUNK-NBVRZTHBSA-N 1 1 384.480 2.003 50 10 GECAMO COc1cccc(C[N@H+]2CCCC[C@H]2CCn2cc(C(=O)NC3CC3)nn2)c1O ZINC000015067456 221329898 /nfs/dbraw/zinc/32/98/98/221329898.db2.gz HZHMUOGGNVYXTA-KRWDZBQOSA-N 1 1 399.495 2.329 50 10 GECAMO C[NH+]1CCN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccccc2O)CC1 ZINC000020624308 221507197 /nfs/dbraw/zinc/50/71/97/221507197.db2.gz LLRRRBNZYJKFGW-KRWDZBQOSA-N 1 1 384.505 2.379 50 10 GECAMO CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000035392514 570348284 /nfs/dbraw/zinc/34/82/84/570348284.db2.gz IAHPYXTTWQTPLS-NRFANRHFSA-N 1 1 394.519 2.104 50 10 GECAMO CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000035392514 570348287 /nfs/dbraw/zinc/34/82/87/570348287.db2.gz IAHPYXTTWQTPLS-NRFANRHFSA-N 1 1 394.519 2.104 50 10 GECAMO C[N@@H+](CCc1ccccc1)[C@H]1CCCN(C(=O)CN2C(=O)CSC2=S)C1 ZINC000012091157 570607657 /nfs/dbraw/zinc/60/76/57/570607657.db2.gz XSPDZYDTGSKQBD-INIZCTEOSA-N 1 1 391.562 2.012 50 10 GECAMO