smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(c2nc3c(nc[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)CC1 ZINC000002151124 482529730 /nfs/dbraw/zinc/52/97/30/482529730.db2.gz ULNYWSYTZHUVLX-AEHQLWAISA-N 1 1 366.378 -2.517 50 0 FAAAMO OCCN1CCOCCOCC[NH+](CCO)CCOCCOCC1 ZINC000003895812 483085401 /nfs/dbraw/zinc/08/54/01/483085401.db2.gz BLLWTTRFRPIAAV-UHFFFAOYSA-N 1 1 350.456 -1.345 50 0 FAAAMO OCCN1CCOCCOCCOCC[N@@H+](CCO)CCOCC1 ZINC000003896107 204114514 /nfs/dbraw/zinc/11/45/14/204114514.db2.gz HNBSNRVPRPJTDZ-UHFFFAOYSA-N 1 1 350.456 -1.345 50 0 FAAAMO Cn1c2nc3scc(C[NH+](CCO)CCO)n3c2c(=O)n(C)c1=O ZINC000004625121 482584365 /nfs/dbraw/zinc/58/43/65/482584365.db2.gz LLHZGIIBLBMIJE-UHFFFAOYSA-N 1 1 353.404 -1.267 50 0 FAAAMO C[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000004899726 204174724 /nfs/dbraw/zinc/17/47/24/204174724.db2.gz SHKGHIFSEAGTNL-DLOVCJGASA-N 1 1 354.411 -1.517 50 0 FAAAMO C[NH+]1CCN(c2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1 ZINC000008762259 206247918 /nfs/dbraw/zinc/24/79/18/206247918.db2.gz ULNYWSYTZHUVLX-IDTAVKCVSA-N 1 1 366.378 -2.517 50 0 FAAAMO CN1C(=O)N(C)[C@H](NC(=O)N2CC[NH2+]CC2)[C@@H]1NC(=O)N1CCNCC1 ZINC000009995024 570448061 /nfs/dbraw/zinc/44/80/61/570448061.db2.gz QMAQDOVTJLZKIV-TXEJJXNPSA-N 1 1 368.442 -2.135 50 0 FAAAMO CN1C(=O)N(C)[C@H](NC(=O)N2CCNCC2)[C@@H]1NC(=O)N1CC[NH2+]CC1 ZINC000009995024 570448060 /nfs/dbraw/zinc/44/80/60/570448060.db2.gz QMAQDOVTJLZKIV-TXEJJXNPSA-N 1 1 368.442 -2.135 50 0 FAAAMO CN1C(=O)N(C)[C@@H](NC(=O)N2CC[NH2+]CC2)[C@@H]1NC(=O)N1CCNCC1 ZINC000009995026 570448023 /nfs/dbraw/zinc/44/80/23/570448023.db2.gz QMAQDOVTJLZKIV-VXGBXAGGSA-N 1 1 368.442 -2.135 50 0 FAAAMO CN1C(=O)N(C)[C@H](NC(=O)N2CC[NH2+]CC2)[C@H]1NC(=O)N1CCNCC1 ZINC000009995027 570448051 /nfs/dbraw/zinc/44/80/51/570448051.db2.gz QMAQDOVTJLZKIV-RYUDHWBXSA-N 1 1 368.442 -2.135 50 0 FAAAMO C[NH+]1CCN(c2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC1 ZINC000012318136 482541487 /nfs/dbraw/zinc/54/14/87/482541487.db2.gz ULNYWSYTZHUVLX-GCDPNZCJSA-N 1 1 366.378 -2.517 50 0 FAAAMO COC(=O)/C=c1\sc2n(c1=O)CN(CCC[NH+]1CCOCC1)CN=2 ZINC000012407199 482541612 /nfs/dbraw/zinc/54/16/12/482541612.db2.gz RMRXEZGLFYCLMO-XFXZXTDPSA-N 1 1 354.432 -1.564 50 0 FAAAMO C[NH+]1CCN(c2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)CC1 ZINC000012658809 220017360 /nfs/dbraw/zinc/01/73/60/220017360.db2.gz ULNYWSYTZHUVLX-RTOGKPCTSA-N 1 1 366.378 -2.517 50 0 FAAAMO C[NH+]1CCN(c2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)CC1 ZINC000012658812 206334351 /nfs/dbraw/zinc/33/43/51/206334351.db2.gz ULNYWSYTZHUVLX-JMLLCIOISA-N 1 1 366.378 -2.517 50 0 FAAAMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@@]21c2ccccc2NC1=O ZINC000016021941 211154137 /nfs/dbraw/zinc/15/41/37/211154137.db2.gz GIVLVIPUHAZCDS-IUWMUCMRSA-N 1 1 372.381 -1.071 50 0 FAAAMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@@]21c2ccccc2NC1=O ZINC000016021942 482545254 /nfs/dbraw/zinc/54/52/54/482545254.db2.gz GIVLVIPUHAZCDS-KTMFAHBVSA-N 1 1 372.381 -1.071 50 0 FAAAMO Cn1c2ncn(C[C@@H](O)CN3CC[NH+](CCO)CC3)c2c(=O)n(C)c1=O ZINC000019358827 483713940 /nfs/dbraw/zinc/71/39/40/483713940.db2.gz CGKZFYZCYGGHLU-LBPRGKRZSA-N 1 1 366.422 -2.596 50 0 FAAAMO Cn1c2ncn(C[C@H](O)CN3CC[NH+](CCO)CC3)c2c(=O)n(C)c1=O ZINC000019358828 483714030 /nfs/dbraw/zinc/71/40/30/483714030.db2.gz CGKZFYZCYGGHLU-GFCCVEGCSA-N 1 1 366.422 -2.596 50 0 FAAAMO COCCn1c(N2CC[NH+](CCO)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000019913705 482548188 /nfs/dbraw/zinc/54/81/88/482548188.db2.gz PVZVPLFEIYWXEV-UHFFFAOYSA-N 1 1 352.395 -1.816 50 0 FAAAMO Nc1ncn(C[C@@H](O)C[NH+]2CCOCC2)c2nc(N3CCOCC3)nc1-2 ZINC000020170578 220317937 /nfs/dbraw/zinc/31/79/37/220317937.db2.gz IXOJUHLTQOUAHU-LBPRGKRZSA-N 1 1 363.422 -1.110 50 0 FAAAMO Nc1ncn(C[C@H](O)C[NH+]2CCOCC2)c2nc(N3CCOCC3)nc1-2 ZINC000020170580 220318429 /nfs/dbraw/zinc/31/84/29/220318429.db2.gz IXOJUHLTQOUAHU-GFCCVEGCSA-N 1 1 363.422 -1.110 50 0 FAAAMO Cn1cnc2c1c(=O)n(C[C@@H](O)CN1CC[NH+](CCO)CC1)c(=O)n2C ZINC000020458963 527495954 /nfs/dbraw/zinc/49/59/54/527495954.db2.gz LVWLORQBWHLQKB-LBPRGKRZSA-N 1 1 366.422 -2.596 50 0 FAAAMO Cn1cnc2c1c(=O)n(C[C@H](O)CN1CC[NH+](CCO)CC1)c(=O)n2C ZINC000020458964 527496078 /nfs/dbraw/zinc/49/60/78/527496078.db2.gz LVWLORQBWHLQKB-GFCCVEGCSA-N 1 1 366.422 -2.596 50 0 FAAAMO C[NH+]1CCN(C(=O)CNC(=O)CNS(=O)(=O)c2ccccc2)CC1 ZINC000020500135 211284036 /nfs/dbraw/zinc/28/40/36/211284036.db2.gz FUCJAPZQEOSNRC-UHFFFAOYSA-N 1 1 354.432 -1.145 50 0 FAAAMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@]21c2ccccc2NC1=O ZINC000020548389 220332548 /nfs/dbraw/zinc/33/25/48/220332548.db2.gz GIVLVIPUHAZCDS-GNTLTTKYSA-N 1 1 372.381 -1.071 50 0 FAAAMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@]21c2ccccc2NC1=O ZINC000020548391 207745243 /nfs/dbraw/zinc/74/52/43/207745243.db2.gz GIVLVIPUHAZCDS-MHMFGPJMSA-N 1 1 372.381 -1.071 50 0 FAAAMO CC1=[NH+]N(CCN2CCOCC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 ZINC000020592121 482548146 /nfs/dbraw/zinc/54/81/46/482548146.db2.gz UJTOXIFERASSDD-UHFFFAOYSA-N 1 1 361.406 -1.038 50 0 FAAAMO CCN1CCN(CC(=O)NCCNC(=O)CN2CC[NH+](CC)CC2)CC1 ZINC000021642777 482549078 /nfs/dbraw/zinc/54/90/78/482549078.db2.gz TXAKWKSGSAINDU-UHFFFAOYSA-N 1 1 368.526 -1.506 50 0 FAAAMO Cn1c2nc(NCCC[NH+]3CCOCC3)n(CCO)c2c(=O)[nH]c1=O ZINC000023109737 482617883 /nfs/dbraw/zinc/61/78/83/482617883.db2.gz JWPFQFBRIBEQIY-UHFFFAOYSA-N 1 1 352.395 -1.450 50 0 FAAAMO C[C@@H](O)Cn1c(NCCC[NH+]2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000023704149 482668077 /nfs/dbraw/zinc/66/80/77/482668077.db2.gz WKFQPMAZIMGBHN-LLVKDONJSA-N 1 1 366.422 -1.062 50 0 FAAAMO C[C@H](O)Cn1c(NCCC[NH+]2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000023704152 482669115 /nfs/dbraw/zinc/66/91/15/482669115.db2.gz WKFQPMAZIMGBHN-NSHDSACASA-N 1 1 366.422 -1.062 50 0 FAAAMO CC[NH+]1CCN(C(=O)c2cc(=O)n(C)c3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000035422452 483256979 /nfs/dbraw/zinc/25/69/79/483256979.db2.gz VLINEWDEESQNOV-UHFFFAOYSA-N 1 1 361.402 -1.286 50 0 FAAAMO CN1CCN(CCN(CCC(=O)N2CC[NH2+]CC2)S(C)(=O)=O)CC1 ZINC000035552528 208130043 /nfs/dbraw/zinc/13/00/43/208130043.db2.gz WICLMYJGTFMBAE-UHFFFAOYSA-N 1 1 361.512 -1.683 50 0 FAAAMO C[NH+]1CCN(C(=O)C2CCN(C(=O)CN3C(=O)CNC3=O)CC2)CC1 ZINC000040108105 205055501 /nfs/dbraw/zinc/05/55/01/205055501.db2.gz VDMFVAPQIDHTBB-UHFFFAOYSA-N 1 1 351.407 -1.449 50 0 FAAAMO CC[NH+]1CCN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)N(C)C)CC2)CC1 ZINC000048301283 221006343 /nfs/dbraw/zinc/00/63/43/221006343.db2.gz ABRMVJAZJRZRBE-CQSZACIVSA-N 1 1 361.512 -1.037 50 0 FAAAMO CC[NH+]1CCN(C(=O)[C@H](C)N2CCN(S(=O)(=O)N(C)C)CC2)CC1 ZINC000048301284 209330768 /nfs/dbraw/zinc/33/07/68/209330768.db2.gz ABRMVJAZJRZRBE-AWEZNQCLSA-N 1 1 361.512 -1.037 50 0 FAAAMO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O ZINC000061989700 482713022 /nfs/dbraw/zinc/71/30/22/482713022.db2.gz NOAYAAOAAXLNPD-QCMJXSQVSA-N 1 1 366.370 -1.619 50 0 FAAAMO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O ZINC000061989702 221138265 /nfs/dbraw/zinc/13/82/65/221138265.db2.gz NOAYAAOAAXLNPD-ONWRSVGYSA-N 1 1 366.370 -1.619 50 0 FAAAMO Cn1c2c(ccn2CC(=O)NCCC[NH+]2CCOCC2)c(=O)n(C)c1=O ZINC000065030925 221164636 /nfs/dbraw/zinc/16/46/36/221164636.db2.gz XQODZFSDEFPGSK-UHFFFAOYSA-N 1 1 363.418 -1.123 50 0 FAAAMO COC(=O)c1ccc(CNC(=O)CN2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)o1 ZINC000065488057 221223872 /nfs/dbraw/zinc/22/38/72/221223872.db2.gz KCKAXLBXOMNHFQ-NWDGAFQWSA-N 1 1 371.415 -1.247 50 0 FAAAMO COCCN1CCC[C@](O)(C[NH+]2CCN(C(=O)c3nc[nH]n3)CC2)C1=O ZINC000067672974 221267841 /nfs/dbraw/zinc/26/78/41/221267841.db2.gz PWAWKGXIAOFPTR-INIZCTEOSA-N 1 1 366.422 -1.438 50 0 FAAAMO COCCN1CCC[C@@](O)(C[NH+]2CCN(C(=O)c3nc[nH]n3)CC2)C1=O ZINC000067672975 221268515 /nfs/dbraw/zinc/26/85/15/221268515.db2.gz PWAWKGXIAOFPTR-MRXNPFEDSA-N 1 1 366.422 -1.438 50 0 FAAAMO CN1CCN(C(=O)C[N@@H+](C)C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 ZINC000071283041 483408827 /nfs/dbraw/zinc/40/88/27/483408827.db2.gz BAPNIBXYSHTHEO-GFCCVEGCSA-N 1 1 355.439 -1.412 50 0 FAAAMO CN1CCN(C(=O)C[N@H+](C)C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 ZINC000071283041 483408823 /nfs/dbraw/zinc/40/88/23/483408823.db2.gz BAPNIBXYSHTHEO-GFCCVEGCSA-N 1 1 355.439 -1.412 50 0 FAAAMO CN1CCN(C(=O)C[N@@H+](C)C[C@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 ZINC000071283042 483408518 /nfs/dbraw/zinc/40/85/18/483408518.db2.gz BAPNIBXYSHTHEO-LBPRGKRZSA-N 1 1 355.439 -1.412 50 0 FAAAMO CN1CCN(C(=O)C[N@H+](C)C[C@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 ZINC000071283042 483408515 /nfs/dbraw/zinc/40/85/15/483408515.db2.gz BAPNIBXYSHTHEO-LBPRGKRZSA-N 1 1 355.439 -1.412 50 0 FAAAMO CN1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(C(=O)C(N)=O)CC3)C2)CC1 ZINC000071440514 571161875 /nfs/dbraw/zinc/16/18/75/571161875.db2.gz OACXSKQOQIZUNC-CQSZACIVSA-N 1 1 365.478 -1.051 50 0 FAAAMO CN1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)C(N)=O)CC3)C2)CC1 ZINC000071440518 571161838 /nfs/dbraw/zinc/16/18/38/571161838.db2.gz OACXSKQOQIZUNC-AWEZNQCLSA-N 1 1 365.478 -1.051 50 0 FAAAMO CNC(=O)Cn1nc(C(=O)N2CC[NH2+]C[C@@H]2C(=O)N2CCCC2)cc1C ZINC000072159362 208815815 /nfs/dbraw/zinc/81/58/15/208815815.db2.gz XGDSOKNJWOHBET-CQSZACIVSA-N 1 1 362.434 -1.026 50 0 FAAAMO CNC(=O)Cn1nc(C(=O)N2CC[NH2+]C[C@H]2C(=O)N2CCCC2)cc1C ZINC000072159363 571175643 /nfs/dbraw/zinc/17/56/43/571175643.db2.gz XGDSOKNJWOHBET-AWEZNQCLSA-N 1 1 362.434 -1.026 50 0 FAAAMO O=CN1CC[NH+](C[C@@H](O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1 ZINC000072406229 482597712 /nfs/dbraw/zinc/59/77/12/482597712.db2.gz PLZCKDYFOOUFIL-HZPDHXFCSA-N 1 1 374.507 -2.074 50 0 FAAAMO O=CN1CC[NH+](C[C@@H](O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1 ZINC000072406230 482598319 /nfs/dbraw/zinc/59/83/19/482598319.db2.gz PLZCKDYFOOUFIL-JKSUJKDBSA-N 1 1 374.507 -2.074 50 0 FAAAMO O=CN1CC[NH+](C[C@H](O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1 ZINC000072406231 482597668 /nfs/dbraw/zinc/59/76/68/482597668.db2.gz PLZCKDYFOOUFIL-CVEARBPZSA-N 1 1 374.507 -2.074 50 0 FAAAMO O=CN1CC[NH+](C[C@H](O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1 ZINC000072406232 205528522 /nfs/dbraw/zinc/52/85/22/205528522.db2.gz PLZCKDYFOOUFIL-HOTGVXAUSA-N 1 1 374.507 -2.074 50 0 FAAAMO C[NH+]1CCN(c2ncnc3c2CCN(C(=O)Cn2cnnn2)CC3)CC1 ZINC000072470643 136148926 /nfs/dbraw/zinc/14/89/26/136148926.db2.gz IZUXBXUVRZJTFQ-UHFFFAOYSA-N 1 1 357.422 -1.158 50 0 FAAAMO Cn1cnc2c1c(=O)n(CCC[N@@H+](C)[C@@H]1CCS(=O)(=O)C1)c(=O)n2C ZINC000072938073 482649431 /nfs/dbraw/zinc/64/94/31/482649431.db2.gz GHVZNYQUUUMGEV-LLVKDONJSA-N 1 1 369.447 -1.057 50 0 FAAAMO Cn1cnc2c1c(=O)n(CCC[N@H+](C)[C@@H]1CCS(=O)(=O)C1)c(=O)n2C ZINC000072938073 482649426 /nfs/dbraw/zinc/64/94/26/482649426.db2.gz GHVZNYQUUUMGEV-LLVKDONJSA-N 1 1 369.447 -1.057 50 0 FAAAMO Cn1cnc2c1c(=O)n(CCC[N@@H+](C)[C@H]1CCS(=O)(=O)C1)c(=O)n2C ZINC000072938075 482650012 /nfs/dbraw/zinc/65/00/12/482650012.db2.gz GHVZNYQUUUMGEV-NSHDSACASA-N 1 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