smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CCN(C(=O)c2nc3cccnc3[nH]2)C[C@H](O)C1 ZINC000219645595 790429781 /nfs/dbraw/zinc/42/97/81/790429781.db2.gz TVBSYZVQBQRWFM-SECBINFHSA-N 1 1 275.312 -0.294 50 0 CBAAMO C[N@H+]1CCN(C(=O)c2nc3cccnc3[nH]2)C[C@H](O)C1 ZINC000219645595 790429788 /nfs/dbraw/zinc/42/97/88/790429788.db2.gz TVBSYZVQBQRWFM-SECBINFHSA-N 1 1 275.312 -0.294 50 0 CBAAMO COCCOCC(=O)N1CC[C@@H]2COCC[N@@H+](C)[C@@H]2C1 ZINC000581781282 790634311 /nfs/dbraw/zinc/63/43/11/790634311.db2.gz XGWZILCBIRINJX-CHWSQXEVSA-N 1 1 286.372 -0.172 50 0 CBAAMO C[C@@H](CCNC(=O)CN1CCOCC1)N1CC[NH+](C)CC1 ZINC000823789450 790855996 /nfs/dbraw/zinc/85/59/96/790855996.db2.gz RDDVBCIDWLKGPU-AWEZNQCLSA-N 1 1 298.431 -0.539 50 0 CBAAMO C[N@H+]1CCCN(CC(=O)NCc2csc(N)n2)CC1 ZINC000823778357 790850959 /nfs/dbraw/zinc/85/09/59/790850959.db2.gz KYZYZEZNAUUXDW-UHFFFAOYSA-N 1 1 283.401 -0.021 50 0 CBAAMO O=C(NCCc1c[nH]nn1)[C@@H]1CCCN1C1CC[NH2+]CC1 ZINC000828108628 790874825 /nfs/dbraw/zinc/87/48/25/790874825.db2.gz YRNZIKAKFQTEGO-ZDUSSCGKSA-N 1 1 292.387 -0.320 50 0 CBAAMO O=C(NCCC[N@@H+]1CCC[C@@H](O)C1)C(=O)N1CCCC1 ZINC000828627333 790879050 /nfs/dbraw/zinc/87/90/50/790879050.db2.gz AFCQXSAVFUMKRI-GFCCVEGCSA-N 1 1 283.372 -0.428 50 0 CBAAMO O=S(=O)(NCCC[N@@H+]1CCC[C@H](O)C1)c1cn[nH]c1 ZINC000828627425 790880731 /nfs/dbraw/zinc/88/07/31/790880731.db2.gz WAJLFZZTHNRRDU-JTQLQIEISA-N 1 1 288.373 -0.465 50 0 CBAAMO O=S(=O)(NCC[NH+]1CCC(CO)CC1)N1CCCC1 ZINC000828719492 790892112 /nfs/dbraw/zinc/89/21/12/790892112.db2.gz BAOVMMJVEQUBEU-UHFFFAOYSA-N 1 1 291.417 -0.379 50 0 CBAAMO CNc1cc[nH+]c(N2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)n1 ZINC001506414334 921577957 /nfs/dbraw/zinc/57/79/57/921577957.db2.gz QOXOIHFRLKTXPZ-VIFPVBQESA-N 1 1 290.327 -0.993 50 0 CBAAMO Cc1nncn1CC[N@@H+]1CCCN(CC(=O)N(C)C)CC1 ZINC001506416946 921578064 /nfs/dbraw/zinc/57/80/64/921578064.db2.gz NLAMDHVOFFHKEW-UHFFFAOYSA-N 1 1 294.403 -0.318 50 0 CBAAMO Nc1nc(NCC[N@H+]2CCCC[C@H]2CO)cc2nncn21 ZINC001529104817 922875086 /nfs/dbraw/zinc/87/50/86/922875086.db2.gz UIQHOIIMCXFOKC-JTQLQIEISA-N 1 1 291.359 -0.035 50 0 CBAAMO O=C(CN1CC[NH+](CCO)CC1)NCc1ccco1 ZINC000096806833 185115010 /nfs/dbraw/zinc/11/50/10/185115010.db2.gz CCEKYFZCMYQCCU-UHFFFAOYSA-N 1 1 267.329 -0.494 50 0 CBAAMO C[N@H+]1CCN(C(=O)C2(CO)CC2)C[C@]12CCNC(=O)CC2 ZINC000091677167 180225465 /nfs/dbraw/zinc/22/54/65/180225465.db2.gz GGZYCOXASUTVNR-HNNXBMFYSA-N 1 1 295.383 -0.428 50 0 CBAAMO CC(=O)N1CCN(c2nc(N)cc[nH+]2)C[C@H](O)C1 ZINC000091906803 180284053 /nfs/dbraw/zinc/28/40/53/180284053.db2.gz BCQZSXQNRAIJHI-SECBINFHSA-N 1 1 251.290 -0.912 50 0 CBAAMO C[C@H](CNC(=O)Cn1cnnn1)[N@H+]1CCC[C@H](C)C1 ZINC000106078810 186101984 /nfs/dbraw/zinc/10/19/84/186101984.db2.gz NRANIJLWVQIANJ-WDEREUQCSA-N 1 1 266.349 -0.090 50 0 CBAAMO CC[C@@H]1CN(C(=O)CNC(=O)OC)CC[N@H+]1C[C@H](C)O ZINC000107506478 186176946 /nfs/dbraw/zinc/17/69/46/186176946.db2.gz JUDADZDEAQASPF-WDEREUQCSA-N 1 1 287.360 -0.354 50 0 CBAAMO O=c1[nH]c2ccc(S(=O)(=O)N3CC[NH2+]CC3)cc2[nH]1 ZINC000004219038 351318002 /nfs/dbraw/zinc/31/80/02/351318002.db2.gz WXSIBTCKVIZDLA-UHFFFAOYSA-N 1 1 282.325 -0.550 50 0 CBAAMO C[NH+](C)CCNC(=O)CCNc1ncnc2[nH]cnc21 ZINC000012296843 351333054 /nfs/dbraw/zinc/33/30/54/351333054.db2.gz LKDWYMIEXMZHBP-UHFFFAOYSA-N 1 1 277.332 -0.167 50 0 CBAAMO CN(C)C(=O)[C@@H]1CCC[N@@H+]1CCN1C(=O)NC(C)(C)C1=O ZINC000026910617 351367362 /nfs/dbraw/zinc/36/73/62/351367362.db2.gz BKPYFETUXGQGOD-JTQLQIEISA-N 1 1 296.371 -0.131 50 0 CBAAMO CN(C)C(=O)[C@@H]1CCC[N@H+]1CCN1C(=O)NC(C)(C)C1=O ZINC000026910617 351367367 /nfs/dbraw/zinc/36/73/67/351367367.db2.gz BKPYFETUXGQGOD-JTQLQIEISA-N 1 1 296.371 -0.131 50 0 CBAAMO NC(=O)CC[N@H+](CC(=O)NC(N)=O)Cc1ccccc1 ZINC000027547259 351368727 /nfs/dbraw/zinc/36/87/27/351368727.db2.gz GFIFZTLHMSHUFX-UHFFFAOYSA-N 1 1 278.312 -0.441 50 0 CBAAMO NC(=O)CC[N@@H+](CC(=O)NC(N)=O)Cc1ccccc1 ZINC000027547259 351368732 /nfs/dbraw/zinc/36/87/32/351368732.db2.gz GFIFZTLHMSHUFX-UHFFFAOYSA-N 1 1 278.312 -0.441 50 0 CBAAMO Cc1cc(NC(=O)CN2CC[NH+](C)CC2)n(C)n1 ZINC000029596862 351373296 /nfs/dbraw/zinc/37/32/96/351373296.db2.gz ZJOGBDPOBVAWEO-UHFFFAOYSA-N 1 1 251.334 -0.086 50 0 CBAAMO O=C1Cc2cc(S(=O)(=O)N3CC[NH2+]CC3)ccc2N1 ZINC000036048050 351387802 /nfs/dbraw/zinc/38/78/02/351387802.db2.gz SGGCOSCNYUWLKL-UHFFFAOYSA-N 1 1 281.337 -0.225 50 0 CBAAMO C[N@H+](CCN1C(=O)CCC1=O)CC(=O)NC(C)(C)C ZINC000036397955 351391916 /nfs/dbraw/zinc/39/19/16/351391916.db2.gz BGNWKKAVSVFULE-UHFFFAOYSA-N 1 1 269.345 -0.018 50 0 CBAAMO C[N@@H+](CCN1C(=O)CCC1=O)CC(=O)NC(C)(C)C ZINC000036397955 351391917 /nfs/dbraw/zinc/39/19/17/351391917.db2.gz BGNWKKAVSVFULE-UHFFFAOYSA-N 1 1 269.345 -0.018 50 0 CBAAMO COc1ccccc1C[NH2+][C@H]1CS(=O)(=O)C[C@H]1O ZINC000013728890 351337433 /nfs/dbraw/zinc/33/74/33/351337433.db2.gz LVPAWRPSQKUZGT-WDEREUQCSA-N 1 1 271.338 -0.057 50 0 CBAAMO CCOC(=O)C1CC[NH+]([C@H](C)C(=O)NC(N)=O)CC1 ZINC000015487437 351341773 /nfs/dbraw/zinc/34/17/73/351341773.db2.gz RTCCGXNPQQHOLV-MRVPVSSYSA-N 1 1 271.317 -0.155 50 0 CBAAMO C[NH+]1CCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)CC1 ZINC000016189056 351343308 /nfs/dbraw/zinc/34/33/08/351343308.db2.gz BZKVPLHRKQUJFV-LLVKDONJSA-N 1 1 289.401 -0.568 50 0 CBAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@H]1CCCO1 ZINC000019537318 351350570 /nfs/dbraw/zinc/35/05/70/351350570.db2.gz IVJMJOKEFJVJMB-GFCCVEGCSA-N 1 1 299.371 -0.880 50 0 CBAAMO NC(=O)CC[NH+]1CCN(C(=O)Cc2cccnc2)CC1 ZINC000019801875 351352160 /nfs/dbraw/zinc/35/21/60/351352160.db2.gz MRRQCLBODRVGDT-UHFFFAOYSA-N 1 1 276.340 -0.356 50 0 CBAAMO CCOCC[NH+]1CCN(C(=O)CN2CCCC2=O)CC1 ZINC000019801889 351352177 /nfs/dbraw/zinc/35/21/77/351352177.db2.gz ZCHKKSXBFHZTRD-UHFFFAOYSA-N 1 1 283.372 -0.211 50 0 CBAAMO Cc1nnc(=O)[nH]c1NCCC[NH+]1CCOCC1 ZINC000019912201 351353499 /nfs/dbraw/zinc/35/34/99/351353499.db2.gz WQDRKOXUGPDAQC-UHFFFAOYSA-N 1 1 253.306 -0.392 50 0 CBAAMO C[C@H](C(=O)NCCC[NH+]1CCOCC1)n1cncn1 ZINC000042377481 351430349 /nfs/dbraw/zinc/43/03/49/351430349.db2.gz WZUAVXUAIUCIAJ-LLVKDONJSA-N 1 1 267.333 -0.322 50 0 CBAAMO O=C(NC[C@@H]1CC[N@H+](C2CC2)C1)C1=NNC(=O)CC1 ZINC000037864278 351409836 /nfs/dbraw/zinc/40/98/36/351409836.db2.gz FBMCATFBOKLXQL-VIFPVBQESA-N 1 1 264.329 -0.147 50 0 CBAAMO CC[NH+]1CCN(C(=O)C2=NN(C)C(=O)CC2)CC1 ZINC000054484284 351536957 /nfs/dbraw/zinc/53/69/57/351536957.db2.gz GFAHPTSCVZDCPZ-UHFFFAOYSA-N 1 1 252.318 -0.241 50 0 CBAAMO Cc1nn2cc(CCNC(=O)[C@@H]3C[C@@H](N)C[NH2+]3)nc2s1 ZINC000067856007 351612050 /nfs/dbraw/zinc/61/20/50/351612050.db2.gz OOZYMJAIXLGJKA-SCZZXKLOSA-N 1 1 294.384 -0.553 50 0 CBAAMO CCNc1cc[nH+]c(N2CCC3(CC2)NC(N)=NC3=O)n1 ZINC000065406023 351590038 /nfs/dbraw/zinc/59/00/38/351590038.db2.gz JBCFGZOSFLXCOK-UHFFFAOYSA-N 1 1 289.343 -0.308 50 0 CBAAMO NC(=O)C1CCN(c2nc(N3CC[C@@H](O)C3)cc[nH+]2)CC1 ZINC000065526001 351591781 /nfs/dbraw/zinc/59/17/81/351591781.db2.gz OEZFPMBAYKLFRR-LLVKDONJSA-N 1 1 291.355 -0.251 50 0 CBAAMO C[NH+]1CCN(C(=O)Nc2cnn(CC(N)=O)c2)CC1 ZINC000065492933 351592056 /nfs/dbraw/zinc/59/20/56/351592056.db2.gz DITLFOZXXWPWIN-UHFFFAOYSA-N 1 1 266.305 -0.852 50 0 CBAAMO C=Cn1cc(C[N@@H+]2CCN3CCNC(=O)[C@@H]3C2)cn1 ZINC000065534565 351592886 /nfs/dbraw/zinc/59/28/86/351592886.db2.gz CVVKJHOVOHZTQX-LBPRGKRZSA-N 1 1 261.329 -0.400 50 0 CBAAMO C=Cn1cc(C[N@H+]2CCN3CCNC(=O)[C@@H]3C2)cn1 ZINC000065534565 351592890 /nfs/dbraw/zinc/59/28/90/351592890.db2.gz CVVKJHOVOHZTQX-LBPRGKRZSA-N 1 1 261.329 -0.400 50 0 CBAAMO CCNC(=O)NC(=O)C[N@@H+](CC)C[C@H](C)C(=O)OC ZINC000065612965 351592985 /nfs/dbraw/zinc/59/29/85/351592985.db2.gz DJHYXCBHDDJSEQ-VIFPVBQESA-N 1 1 273.333 -0.037 50 0 CBAAMO Cc1nn(C)c(N(C)C)c1C[NH2+]CCS(C)(=O)=O ZINC000065608158 351593002 /nfs/dbraw/zinc/59/30/02/351593002.db2.gz MCHMUPKGZVBCNQ-UHFFFAOYSA-N 1 1 274.390 -0.071 50 0 CBAAMO CN1C[C@@H]([NH3+])C[C@H]1C(=O)NCCc1n[nH]c2c1CCCC2 ZINC000067772363 351611076 /nfs/dbraw/zinc/61/10/76/351611076.db2.gz GPZIOAGTBKTFMO-HZMBPMFUSA-N 1 1 291.399 -0.021 50 0 CBAAMO COCCNC(=O)C[NH2+]Cc1c(C)nn(C)c1OC ZINC000058327600 351558499 /nfs/dbraw/zinc/55/84/99/351558499.db2.gz OBPFXDIIFOKCMS-UHFFFAOYSA-N 1 1 270.333 -0.411 50 0 CBAAMO CC[C@@H](O)C[NH+]1CCN(C(=O)[C@@H]2CCOC2)CC1 ZINC000069924432 351632943 /nfs/dbraw/zinc/63/29/43/351632943.db2.gz PBIFDEQZEMVZDW-VXGBXAGGSA-N 1 1 256.346 -0.062 50 0 CBAAMO CC[C@H](O)C[NH+]1CCN(C(=O)c2cnn(C)c2)CC1 ZINC000069897181 351633206 /nfs/dbraw/zinc/63/32/06/351633206.db2.gz GLAWIJMEAVBBHR-LBPRGKRZSA-N 1 1 266.345 -0.051 50 0 CBAAMO COCC[N@H+]1CC[C@H](NC(=O)c2nccnc2N)C1 ZINC000070039302 351634968 /nfs/dbraw/zinc/63/49/68/351634968.db2.gz HFXXQSBOPOYDOD-VIFPVBQESA-N 1 1 265.317 -0.491 50 0 CBAAMO C[C@@H]1CCC[N@H+]1CC(=O)NCCN1CCOCC1 ZINC000072293088 351645827 /nfs/dbraw/zinc/64/58/27/351645827.db2.gz DYENBLISUFFMGD-GFCCVEGCSA-N 1 1 255.362 -0.081 50 0 CBAAMO O=C(NCc1cn2cccnc2n1)[C@H]1[NH2+]CCc2nc[nH]c21 ZINC000072431617 351646574 /nfs/dbraw/zinc/64/65/74/351646574.db2.gz HKARXJXTWJEINZ-LBPRGKRZSA-N 1 1 297.322 -0.044 50 0 CBAAMO CC(=O)N1CCN(c2cc[nH+]c(N3CCOCC3)n2)CC1 ZINC000072436933 351646830 /nfs/dbraw/zinc/64/68/30/351646830.db2.gz ZEEUFOONGJHMGK-UHFFFAOYSA-N 1 1 291.355 -0.018 50 0 CBAAMO O=C(NCc1nnc2n1CCC2)[C@H]1[NH2+]CCc2nc[nH]c21 ZINC000072418749 351647147 /nfs/dbraw/zinc/64/71/47/351647147.db2.gz WESRJARQPUECJM-LBPRGKRZSA-N 1 1 287.327 -0.549 50 0 CBAAMO CC[C@@]1(O)CC[N@@H+](CCCn2nnnc2C)C[C@H]1O ZINC000072418600 351647260 /nfs/dbraw/zinc/64/72/60/351647260.db2.gz OHJUKPMPVYJFOO-VXGBXAGGSA-N 1 1 269.349 -0.421 50 0 CBAAMO COc1c(CNCC(=O)N2CC[NH+](C)CC2)c(C)nn1C ZINC000069442881 351627839 /nfs/dbraw/zinc/62/78/39/351627839.db2.gz KZTDXOFORWMNRC-UHFFFAOYSA-N 1 1 295.387 -0.399 50 0 CBAAMO O=C(CC[N@H+]1CCC[C@H]1Cn1cncn1)N1CCOCC1 ZINC000069653231 351630543 /nfs/dbraw/zinc/63/05/43/351630543.db2.gz JXTLXIHUYPKLEB-ZDUSSCGKSA-N 1 1 293.371 -0.009 50 0 CBAAMO CC(C)(O)C[NH+]1CCN(C(=O)[C@H]2CCOC2)CC1 ZINC000069840975 351631930 /nfs/dbraw/zinc/63/19/30/351631930.db2.gz USGHFNFHFZORHO-NSHDSACASA-N 1 1 256.346 -0.062 50 0 CBAAMO COCC(=O)N[C@H]1C[C@@H](CO)[N@H+](Cc2ccccn2)C1 ZINC000075403558 351667755 /nfs/dbraw/zinc/66/77/55/351667755.db2.gz LWQHHVVERXPSRZ-STQMWFEESA-N 1 1 279.340 -0.221 50 0 CBAAMO COCC(=O)N[C@H]1C[C@@H](CO)[N@@H+](Cc2ccccn2)C1 ZINC000075403558 351667756 /nfs/dbraw/zinc/66/77/56/351667756.db2.gz LWQHHVVERXPSRZ-STQMWFEESA-N 1 1 279.340 -0.221 50 0 CBAAMO C[C@H](O)C[NH+]1CCN(C(=O)CCN2CCCC2=O)CC1 ZINC000075603032 351668100 /nfs/dbraw/zinc/66/81/00/351668100.db2.gz JSKIJYLLMCSMIJ-LBPRGKRZSA-N 1 1 283.372 -0.476 50 0 CBAAMO C[C@@H]1CN(C(=O)CCn2ccnn2)C[C@H]1[NH+]1CCOCC1 ZINC000076052367 351673705 /nfs/dbraw/zinc/67/37/05/351673705.db2.gz PITLRXIJCUSWBQ-CHWSQXEVSA-N 1 1 293.371 -0.153 50 0 CBAAMO COCCn1nc(C(=O)N2CC[N@H+](C)C[C@H]2C)ccc1=O ZINC000089938453 351735381 /nfs/dbraw/zinc/73/53/81/351735381.db2.gz XMWIYIYLTKNYFZ-LLVKDONJSA-N 1 1 294.355 -0.334 50 0 CBAAMO 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C[C@@H]1C[N@@H+](C)CCCN1C(=O)CNS(C)(=O)=O ZINC000823778664 790849827 /nfs/dbraw/zinc/84/98/27/790849827.db2.gz QOZKCPYGKINELY-SECBINFHSA-N 1 1 263.363 -0.912 50 0 CBAAMO CC(C)N1C[C@@H](NC(=O)CN2CCC[N@@H+](C)CC2)CC1=O ZINC000823778408 790853254 /nfs/dbraw/zinc/85/32/54/790853254.db2.gz XOHULBBZJYOPJQ-ZDUSSCGKSA-N 1 1 296.415 -0.251 50 0 CBAAMO O=C(NCCC[N@@H+]1CCC[C@@H](O)C1)c1ncc[nH]c1=O ZINC000828627432 790879075 /nfs/dbraw/zinc/87/90/75/790879075.db2.gz WOODIIZVIMIYIQ-SNVBAGLBSA-N 1 1 280.328 -0.241 50 0 CBAAMO CC[N@H+]1CCC[C@H]1C(=O)N1C[C@H](CO)C[C@H](CO)C1 ZINC001506405487 921574521 /nfs/dbraw/zinc/57/45/21/921574521.db2.gz MPGNOAVPHOVQOI-XQQFMLRXSA-N 1 1 270.373 -0.080 50 0 CBAAMO O=C1CCCN1CC[N@@H+]1CCC[C@](O)(CO)CC1 ZINC001506396877 921575231 /nfs/dbraw/zinc/57/52/31/921575231.db2.gz XBQOYVLUUNOXMQ-CYBMUJFWSA-N 1 1 256.346 -0.182 50 0 CBAAMO CN(C[C@]1(C)CC[N@@H+](C)C1)C(=O)CCNS(C)(=O)=O ZINC001506415442 921576920 /nfs/dbraw/zinc/57/69/20/921576920.db2.gz 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CS(=O)(=O)NC1CC[NH+]([C@H]2CCCCNC2=O)CC1 ZINC000010988910 351329848 /nfs/dbraw/zinc/32/98/48/351329848.db2.gz XRLURWGZRQURQX-NSHDSACASA-N 1 1 289.401 -0.331 50 0 CBAAMO NC(=O)c1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000034781272 351384274 /nfs/dbraw/zinc/38/42/74/351384274.db2.gz XRNAJCWCVFBQLJ-UHFFFAOYSA-N 1 1 269.326 -0.621 50 0 CBAAMO CN1CCN(C(=O)CCC(=O)N2CC[NH+](C)CC2)CC1 ZINC000019855656 351351480 /nfs/dbraw/zinc/35/14/80/351351480.db2.gz YEYLIZMCHTYGAA-UHFFFAOYSA-N 1 1 282.388 -0.685 50 0 CBAAMO CC(C)[C@H](CNC(=O)c1ccc(=O)[nH]n1)[NH+]1CCOCC1 ZINC000042032856 351426598 /nfs/dbraw/zinc/42/65/98/351426598.db2.gz BYHOVLFDQWBDAX-LBPRGKRZSA-N 1 1 294.355 -0.144 50 0 CBAAMO O=C(CCN1CC[NH+](CCO)CC1)N1CCCCC1 ZINC000042121967 351428190 /nfs/dbraw/zinc/42/81/90/351428190.db2.gz NIJXVJPLTBNVRI-UHFFFAOYSA-N 1 1 269.389 -0.001 50 0 CBAAMO Cc1nnc(NC(=O)NC2CC[NH+](CC(N)=O)CC2)s1 ZINC000043408382 351441348 /nfs/dbraw/zinc/44/13/48/351441348.db2.gz LAEGNIBOEUCULW-UHFFFAOYSA-N 1 1 298.372 -0.082 50 0 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COC[C@H](O)C[N@H+]1CC[C@H](N(C)Cc2noc(C)n2)C1 ZINC000107059437 351794674 /nfs/dbraw/zinc/79/46/74/351794674.db2.gz KVZOIQBFGHXXMM-NWDGAFQWSA-N 1 1 284.360 -0.109 50 0 CBAAMO CC[N@@H+]1C[C@H](NS(=O)(=O)CCOC)[C@@H](C)C1 ZINC000107058947 351795051 /nfs/dbraw/zinc/79/50/51/351795051.db2.gz SNWMGELHKNHYGL-UWVGGRQHSA-N 1 1 250.364 -0.108 50 0 CBAAMO CCc1c[nH+]c(N)nc1N1CCC(O)(CO)CC1 ZINC000095354382 351770045 /nfs/dbraw/zinc/77/00/45/351770045.db2.gz JNZDFCOUKNWFRO-UHFFFAOYSA-N 1 1 252.318 -0.055 50 0 CBAAMO CC[N@@H+]1CCC[C@](C)(C(=O)NCc2nn[nH]n2)C1 ZINC000095391067 351770649 /nfs/dbraw/zinc/77/06/49/351770649.db2.gz ONPCJSBEISPJLA-NSHDSACASA-N 1 1 252.322 -0.062 50 0 CBAAMO CC[N@H+]1CCC[C@](C)(C(=O)NCc2nn[nH]n2)C1 ZINC000095391067 351770652 /nfs/dbraw/zinc/77/06/52/351770652.db2.gz ONPCJSBEISPJLA-NSHDSACASA-N 1 1 252.322 -0.062 50 0 CBAAMO CNC(=O)[C@H]1CCCN(C(=O)[C@H]2CSC[NH2+]2)C1 ZINC000159749978 351966006 /nfs/dbraw/zinc/96/60/06/351966006.db2.gz KBWCGMHYBONPEP-DTWKUNHWSA-N 1 1 257.359 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CCN(CCN1CCOCC1)C(=O)[C@@H]([NH3+])Cc1c[nH]cn1 ZINC000952987868 615047664 /nfs/dbraw/zinc/04/76/64/615047664.db2.gz LUUGRFFWOFEHPN-ZDUSSCGKSA-N 1 1 295.387 -0.540 50 0 CBAAMO C[C@@]1(C(=O)NCCCc2nn[nH]n2)CCC[NH2+]C1 ZINC000095231818 656062835 /nfs/dbraw/zinc/06/28/35/656062835.db2.gz GYTNFPUAVFGAGX-LLVKDONJSA-N 1 1 252.322 -0.362 50 0 CBAAMO C[C@@H](C(=O)NCCc1cc[nH]n1)N1CC[NH+](C)CC1 ZINC000426395459 656168210 /nfs/dbraw/zinc/16/82/10/656168210.db2.gz XIVDHNWDMKQGRR-NSHDSACASA-N 1 1 265.361 -0.296 50 0 CBAAMO CNc1cc(C(=O)N[C@@H]2C[C@@H](CO)[N@@H+](C)C2)ccn1 ZINC000065382284 790346437 /nfs/dbraw/zinc/34/64/37/790346437.db2.gz RXDDGWZUNKTHRC-MNOVXSKESA-N 1 1 264.329 -0.082 50 0 CBAAMO C[NH+]1CCN(C(=O)N2CCC3(CNC(=O)C3)CC2)CC1 ZINC000067851789 790348383 /nfs/dbraw/zinc/34/83/83/790348383.db2.gz GANIDBXMIMMELM-UHFFFAOYSA-N 1 1 280.372 -0.044 50 0 CBAAMO O=C1CCCN1[C@@H]1CCC[N@@H+](Cc2c[nH]c(=O)[nH]c2=O)C1 ZINC000072144472 790354022 /nfs/dbraw/zinc/35/40/22/790354022.db2.gz NTHLJQHRMCGIIJ-LLVKDONJSA-N 1 1 292.339 -0.350 50 0 CBAAMO Cc1nnc(C[N@H+]2CC[C@]3(C2)C(=O)N(C)C(=O)N3C)o1 ZINC000581782927 790634268 /nfs/dbraw/zinc/63/42/68/790634268.db2.gz NWHJVYHKFIPVNT-LBPRGKRZSA-N 1 1 279.300 -0.154 50 0 CBAAMO Cc1nnc(C[N@@H+]2CC[C@]3(C2)C(=O)N(C)C(=O)N3C)o1 ZINC000581782927 790634276 /nfs/dbraw/zinc/63/42/76/790634276.db2.gz NWHJVYHKFIPVNT-LBPRGKRZSA-N 1 1 279.300 -0.154 50 0 CBAAMO O=C(NCCC[N@@H+]1CCC[C@H](O)C1)c1ncc[nH]c1=O ZINC000828627431 790878901 /nfs/dbraw/zinc/87/89/01/790878901.db2.gz WOODIIZVIMIYIQ-JTQLQIEISA-N 1 1 280.328 -0.241 50 0 CBAAMO CC1(C(N)=O)CCN(C(=O)C[N@H+]2CCC[C@H](O)C2)CC1 ZINC000828627443 790879873 /nfs/dbraw/zinc/87/98/73/790879873.db2.gz WQAIVJPLOJGMDP-NSHDSACASA-N 1 1 283.372 -0.443 50 0 CBAAMO O=C(C[N@@H+]1CCC[C@@H](O)C1)NCC1(CO)CCOCC1 ZINC000828692460 790887358 /nfs/dbraw/zinc/88/73/58/790887358.db2.gz WONIXOUCLBYTNJ-GFCCVEGCSA-N 1 1 286.372 -0.652 50 0 CBAAMO O=C(C[N@H+]1CCC[C@@H](O)C1)NCC1(CO)CCOCC1 ZINC000828692460 790887372 /nfs/dbraw/zinc/88/73/72/790887372.db2.gz WONIXOUCLBYTNJ-GFCCVEGCSA-N 1 1 286.372 -0.652 50 0 CBAAMO O=C(NCC[N@@H+]1CCCC[C@H]1CO)c1c[nH]c(=O)cn1 ZINC000828711029 790888633 /nfs/dbraw/zinc/88/86/33/790888633.db2.gz ZNYAOOOSNOFBTF-JTQLQIEISA-N 1 1 280.328 -0.654 50 0 CBAAMO O=S(=O)(NCC[N@@H+]1CCC[C@@H](CO)C1)N1CCCC1 ZINC000828711272 790889121 /nfs/dbraw/zinc/88/91/21/790889121.db2.gz WZYGVPHWDPOBGZ-GFCCVEGCSA-N 1 1 291.417 -0.379 50 0 CBAAMO CC(C)C[N@@H+]1CCN(S(=O)(=O)N(C)C)C[C@H]1CCO ZINC000828747279 790893213 /nfs/dbraw/zinc/89/32/13/790893213.db2.gz SIGIUSLPVMYSRU-GFCCVEGCSA-N 1 1 293.433 -0.183 50 0 CBAAMO CC(C)C[N@H+]1CCN(S(=O)(=O)N(C)C)C[C@H]1CCO ZINC000828747279 790893219 /nfs/dbraw/zinc/89/32/19/790893219.db2.gz SIGIUSLPVMYSRU-GFCCVEGCSA-N 1 1 293.433 -0.183 50 0 CBAAMO CC1(C)[C@H](NCCN2C(=O)CNC2=O)[C@@H]2CCC[NH2+][C@H]21 ZINC000952847925 790933827 /nfs/dbraw/zinc/93/38/27/790933827.db2.gz VOGQDCPRNFOXFM-YUSALJHKSA-N 1 1 280.372 -0.096 50 0 CBAAMO Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](CO)C[NH+](C)C ZINC000585115182 884566183 /nfs/dbraw/zinc/56/61/83/884566183.db2.gz PPOQYEPQBPBRCC-SNVBAGLBSA-N 1 1 290.389 -0.762 50 0 CBAAMO Cc1[nH+]c(N)nc(N2CC[C@H](O)[C@@H](O)C2)c1Cl ZINC001506430897 921576999 /nfs/dbraw/zinc/57/69/99/921576999.db2.gz DFAWNIXIKIDINX-BQBZGAKWSA-N 1 1 258.709 -0.047 50 0 CBAAMO COCC[N@H+]1CC[C@H](CN(C)CC(=O)N(C)C)C1 ZINC001529161384 922880058 /nfs/dbraw/zinc/88/00/58/922880058.db2.gz HAEDQBZZUSIRPV-GFCCVEGCSA-N 1 1 257.378 -0.025 50 0 CBAAMO COCO[C@@H]1CC[N@H+]2C[C@H](O)[C@@H]3OC(C)(C)O[C@H]3[C@@H]12 ZINC001529570720 922894535 /nfs/dbraw/zinc/89/45/35/922894535.db2.gz PQIDOAXHRGNZSM-KNZXXDILSA-N 1 1 273.329 -0.056 50 0 CBAAMO O=C(NCCC[N@@H+]1CCCC[C@H]1CO)c1cn[nH]n1 ZINC000097819485 230387313 /nfs/dbraw/zinc/38/73/13/230387313.db2.gz HRZYHFQPJXBQIO-JTQLQIEISA-N 1 1 267.333 -0.229 50 0 CBAAMO O=C(NCCC[N@H+]1CCCC[C@H]1CO)c1cnn[nH]1 ZINC000097819485 230387314 /nfs/dbraw/zinc/38/73/14/230387314.db2.gz HRZYHFQPJXBQIO-JTQLQIEISA-N 1 1 267.333 -0.229 50 0 CBAAMO O=C(NCCC[N@@H+]1CCCC[C@H]1CO)c1cnn[nH]1 ZINC000097819485 230387315 /nfs/dbraw/zinc/38/73/15/230387315.db2.gz HRZYHFQPJXBQIO-JTQLQIEISA-N 1 1 267.333 -0.229 50 0 CBAAMO C[C@H](O)[C@@H]1CC[N@H+](CC(=O)N[C@@H]2CCCCNC2=O)C1 ZINC000096002370 185061483 /nfs/dbraw/zinc/06/14/83/185061483.db2.gz JZAFAGHPQLMDCQ-QJPTWQEYSA-N 1 1 283.372 -0.526 50 0 CBAAMO C[C@H](O)[C@@H]1CC[N@@H+](CC(=O)N[C@@H]2CCCCNC2=O)C1 ZINC000096002370 185061485 /nfs/dbraw/zinc/06/14/85/185061485.db2.gz JZAFAGHPQLMDCQ-QJPTWQEYSA-N 1 1 283.372 -0.526 50 0 CBAAMO NC(=O)C[N@H+]1CCC[C@@H](C(=O)NCCn2cccc2)C1 ZINC000091626146 180210744 /nfs/dbraw/zinc/21/07/44/180210744.db2.gz FGGVNPQQRPQJSP-GFCCVEGCSA-N 1 1 278.356 -0.198 50 0 CBAAMO Cn1cnnc1C[N@@H+]1CC[C@@]2(C1)CCCN(CCO)C2=O ZINC000091754653 180246847 /nfs/dbraw/zinc/24/68/47/180246847.db2.gz KHJMISGVHUJUKZ-CQSZACIVSA-N 1 1 293.371 -0.378 50 0 CBAAMO Cn1cnnc1C[N@H+]1CC[C@@]2(C1)CCCN(CCO)C2=O ZINC000091754653 180246848 /nfs/dbraw/zinc/24/68/48/180246848.db2.gz KHJMISGVHUJUKZ-CQSZACIVSA-N 1 1 293.371 -0.378 50 0 CBAAMO Cc1nn[nH]c1C(=O)N1C[C@H](CO)C[C@H](C[NH+](C)C)C1 ZINC000091745602 180244356 /nfs/dbraw/zinc/24/43/56/180244356.db2.gz YCTCNDKGPNWCHY-GHMZBOCLSA-N 1 1 281.360 -0.255 50 0 CBAAMO O=C(c1cocn1)N1C[C@H](CO)[C@H](C[NH+]2CCOCC2)C1 ZINC000091943255 180289948 /nfs/dbraw/zinc/28/99/48/180289948.db2.gz SFZBKMFNIKOGCN-VXGBXAGGSA-N 1 1 295.339 -0.313 50 0 CBAAMO CSCC[C@H](NC(N)=O)C(=O)N1CC[N@H+](C)C[C@@H]1C ZINC000107582108 186181024 /nfs/dbraw/zinc/18/10/24/186181024.db2.gz AAIREPRIYSAABE-UWVGGRQHSA-N 1 1 288.417 -0.061 50 0 CBAAMO CSCC[C@H](NC(N)=O)C(=O)N1CC[N@@H+](C)C[C@@H]1C ZINC000107582108 186181025 /nfs/dbraw/zinc/18/10/25/186181025.db2.gz AAIREPRIYSAABE-UWVGGRQHSA-N 1 1 288.417 -0.061 50 0 CBAAMO C[C@H]1CCCC[N@@H+]1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000012780961 351335317 /nfs/dbraw/zinc/33/53/17/351335317.db2.gz CDNYCYNTWOCIGB-VIFPVBQESA-N 1 1 294.355 -0.277 50 0 CBAAMO C[C@H]1CCCC[N@H+]1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000012780961 351335323 /nfs/dbraw/zinc/33/53/23/351335323.db2.gz CDNYCYNTWOCIGB-VIFPVBQESA-N 1 1 294.355 -0.277 50 0 CBAAMO CN1CCOCCOCC[NH+](C)CCOCCOCC1 ZINC000003895810 351315594 /nfs/dbraw/zinc/31/55/94/351315594.db2.gz ULQDNFAINYMRKP-UHFFFAOYSA-N 1 1 290.404 -0.070 50 0 CBAAMO CCN(CC)CCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000004129604 351316835 /nfs/dbraw/zinc/31/68/35/351316835.db2.gz JAEFETPFAVEXLA-MNOVXSKESA-N 1 1 264.391 -0.534 50 0 CBAAMO CCN(CC)CCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O ZINC000004129605 351316889 /nfs/dbraw/zinc/31/68/89/351316889.db2.gz JAEFETPFAVEXLA-QWRGUYRKSA-N 1 1 264.391 -0.534 50 0 CBAAMO COc1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@H]2O)c1 ZINC000004390105 351319359 /nfs/dbraw/zinc/31/93/59/351319359.db2.gz OPOUTQSEQUUECS-NWDGAFQWSA-N 1 1 271.338 -0.057 50 0 CBAAMO Cn1cc(C(=O)NCCC[NH+]2CCOCC2)cn1 ZINC000027937976 351369675 /nfs/dbraw/zinc/36/96/75/351369675.db2.gz ZAOHERUZTMQWPX-UHFFFAOYSA-N 1 1 252.318 -0.128 50 0 CBAAMO CCOC(=O)C1=C(N)C(=O)N(CCC[NH+]2CCOCC2)C1 ZINC000028617097 351371302 /nfs/dbraw/zinc/37/13/02/351371302.db2.gz KSLDRTXMNJUMQT-UHFFFAOYSA-N 1 1 297.355 -0.673 50 0 CBAAMO Nc1nc2nc[nH]c2c(N2CC[NH+](CCO)CC2)n1 ZINC000031810436 351378160 /nfs/dbraw/zinc/37/81/60/351378160.db2.gz CWTVGAXYEBIXJP-UHFFFAOYSA-N 1 1 263.305 -0.951 50 0 CBAAMO [NH3+]CCCC[C@@H]1NC(=O)[C@H]2CN(CC3CC3)CCN2C1=O ZINC000014742021 351340773 /nfs/dbraw/zinc/34/07/73/351340773.db2.gz HULVGESYDQHNIN-QWHCGFSZSA-N 1 1 294.399 -0.463 50 0 CBAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@@H]1CCCO1 ZINC000019537316 351350335 /nfs/dbraw/zinc/35/03/35/351350335.db2.gz IVJMJOKEFJVJMB-LBPRGKRZSA-N 1 1 299.371 -0.880 50 0 CBAAMO NC(=O)CC[NH+]1CCN(C(=O)c2cccnc2)CC1 ZINC000019801771 351351571 /nfs/dbraw/zinc/35/15/71/351351571.db2.gz XKYHTIQYXRLDTB-UHFFFAOYSA-N 1 1 262.313 -0.285 50 0 CBAAMO Cc1nn(CC(=O)N2CC[NH+](C)CC2)c(C)c1N ZINC000019869492 351352089 /nfs/dbraw/zinc/35/20/89/351352089.db2.gz RLCXXLDSXSOGGK-UHFFFAOYSA-N 1 1 251.334 -0.144 50 0 CBAAMO C[C@H](C(=O)NC(=O)NC1CC1)[N@H+]1CCC[C@@H](O)C1 ZINC000025316693 351362858 /nfs/dbraw/zinc/36/28/58/351362858.db2.gz YONAUZKDQVTTJY-PSASIEDQSA-N 1 1 255.318 -0.180 50 0 CBAAMO C[C@H]1CCC[N@@H+](CCNC(=O)CN(C)S(C)(=O)=O)C1 ZINC000046879738 351457166 /nfs/dbraw/zinc/45/71/66/351457166.db2.gz FEGHWRHVYHCVKA-NSHDSACASA-N 1 1 291.417 -0.274 50 0 CBAAMO CC(=O)Nc1ccc(OC[C@H](O)C[N@@H+](C)CC(N)=O)cc1 ZINC000051827632 351514394 /nfs/dbraw/zinc/51/43/94/351514394.db2.gz KNIJOXDZBASXRJ-GFCCVEGCSA-N 1 1 295.339 -0.198 50 0 CBAAMO CC(=O)Nc1ccc(OC[C@H](O)C[N@H+](C)CC(N)=O)cc1 ZINC000051827632 351514396 /nfs/dbraw/zinc/51/43/96/351514396.db2.gz KNIJOXDZBASXRJ-GFCCVEGCSA-N 1 1 295.339 -0.198 50 0 CBAAMO Cn1c2c(ncn2C[NH+]2CCCC2)c(=O)n(C)c1=O ZINC000048533157 351473830 /nfs/dbraw/zinc/47/38/30/351473830.db2.gz XMMGOULUOGREFF-UHFFFAOYSA-N 1 1 263.301 -0.513 50 0 CBAAMO O=C1CN(C[C@]2(O)CCC[N@H+]3CCCC[C@@H]32)CCN1 ZINC000063857413 351584895 /nfs/dbraw/zinc/58/48/95/351584895.db2.gz 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