smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C)[C@H](NC(=O)C[NH+]1CCC(C)(O)CC1)C(=O)OC ZINC000161215134 529418842 /nfs/dbraw/zinc/41/88/42/529418842.db2.gz VVZWJMOVDQPWAK-YPMHNXCESA-N 1 1 300.399 0.537 20 70 DCIDMO C[C@H](CCO)NC(=O)NCC(C)(C)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000161506338 416013277 /nfs/dbraw/zinc/01/32/77/416013277.db2.gz MQYASFLGOJLNSZ-JHJVBQTASA-N 1 1 301.431 0.944 20 70 DCIDMO Cc1cnccc1CCNC(=O)N[C@H](C)C[NH+]1CCN(C)CC1 ZINC000160926141 279026733 /nfs/dbraw/zinc/02/67/33/279026733.db2.gz QQOIBLUYAUOUHI-OAHLLOKOSA-N 1 1 319.453 0.868 20 70 DCIDMO C[C@](O)(CNC(=O)CCCn1cccc1)C[NH+]1CCOCC1 ZINC000159757610 237074553 /nfs/dbraw/zinc/07/45/53/237074553.db2.gz LJXZDLFJGYOJTJ-INIZCTEOSA-N 1 1 309.410 0.468 20 70 DCIDMO C[C@@H]1CCCCN1C(=O)CN1CC[NH+](CCn2ccnc2)CC1 ZINC000159696978 291235733 /nfs/dbraw/zinc/23/57/33/291235733.db2.gz ZOXWIHQIIUZOCF-MRXNPFEDSA-N 1 1 319.453 0.902 20 70 DCIDMO CN(CC(=O)NCC1CC[NH+](CCO)CC1)[C@@H]1CCSC1 ZINC000160009711 291237016 /nfs/dbraw/zinc/23/70/16/291237016.db2.gz NXLPOKRXPWWQCX-CQSZACIVSA-N 1 1 315.483 0.244 20 70 DCIDMO C[N@@H+](CC(=O)NCCNC(=O)c1ccco1)[C@H]1CCSC1 ZINC000159715479 291236160 /nfs/dbraw/zinc/23/61/60/291236160.db2.gz MDRQKUORARXFGX-NSHDSACASA-N 1 1 311.407 0.563 20 70 DCIDMO CC[N@@H+]1CCCN(C(=O)N[C@@H](C)CS(=O)(=O)CC)CC1 ZINC000159859298 396071357 /nfs/dbraw/zinc/07/13/57/396071357.db2.gz VLZKQVXYSGSJHN-LBPRGKRZSA-N 1 1 305.444 0.547 20 70 DCIDMO CC[N@H+]1CCCN(C(=O)N[C@@H](C)CS(=O)(=O)CC)CC1 ZINC000159859298 396071359 /nfs/dbraw/zinc/07/13/59/396071359.db2.gz VLZKQVXYSGSJHN-LBPRGKRZSA-N 1 1 305.444 0.547 20 70 DCIDMO CN(CCN1CCOCC1)C(=O)N[C@@H]1CC[N@@H+](CC2CC2)C1 ZINC000160673094 396075158 /nfs/dbraw/zinc/07/51/58/396075158.db2.gz FJQJVWJOVPSHKI-OAHLLOKOSA-N 1 1 310.442 0.444 20 70 DCIDMO CC(C)N1CC[C@@H](NC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)C1=O ZINC000160038629 519688129 /nfs/dbraw/zinc/68/81/29/519688129.db2.gz OFKFTXABWDJWMF-CABCVRRESA-N 1 1 301.390 0.826 20 70 DCIDMO CC(C)n1nccc1NC(=O)[C@H](C)[N@H+](C)CC(C)(CO)CO ZINC000159558999 520122976 /nfs/dbraw/zinc/12/29/76/520122976.db2.gz UQOIBPOAWZRCEP-LBPRGKRZSA-N 1 1 312.414 0.714 20 70 DCIDMO CC(C)n1nccc1NC(=O)[C@H](C)[N@@H+](C)CC(C)(CO)CO ZINC000159558999 520122984 /nfs/dbraw/zinc/12/29/84/520122984.db2.gz UQOIBPOAWZRCEP-LBPRGKRZSA-N 1 1 312.414 0.714 20 70 DCIDMO CN(C)c1cccc(C[N@H+](C)CC(=O)N2CCNC(=O)C2)c1 ZINC000159819213 522264906 /nfs/dbraw/zinc/26/49/06/522264906.db2.gz KEMGAEISDSOMNQ-UHFFFAOYSA-N 1 1 304.394 0.143 20 70 DCIDMO CN(C)c1cccc(C[N@@H+](C)CC(=O)N2CCNC(=O)C2)c1 ZINC000159819213 522264916 /nfs/dbraw/zinc/26/49/16/522264916.db2.gz KEMGAEISDSOMNQ-UHFFFAOYSA-N 1 1 304.394 0.143 20 70 DCIDMO C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)[N@@H+](C)C[C@H](O)C1CC1 ZINC000160754298 545864927 /nfs/dbraw/zinc/86/49/27/545864927.db2.gz CAVRFAUKZXIMSY-YGRLFVJLSA-N 1 1 305.378 0.815 20 70 DCIDMO CCOC(=O)CCCNC(=O)C[N@@H+](C)C[C@@H]1CCC[C@@H]1O ZINC000159724051 291236010 /nfs/dbraw/zinc/23/60/10/291236010.db2.gz JXWDQJMSZOXMRK-STQMWFEESA-N 1 1 300.399 0.539 20 70 DCIDMO CCOC(=O)CCCNC(=O)C[N@@H+](C)C[C@H]1CCC[C@@H]1O ZINC000159724188 291236065 /nfs/dbraw/zinc/23/60/65/291236065.db2.gz JXWDQJMSZOXMRK-OLZOCXBDSA-N 1 1 300.399 0.539 20 70 DCIDMO CN(C(=O)CC[C@@H]1CCCC[N@H+]1C)[C@H]1CCS(=O)(=O)C1 ZINC000216660843 395837507 /nfs/dbraw/zinc/83/75/07/395837507.db2.gz ADYJHQPMVQPEAX-STQMWFEESA-N 1 1 302.440 0.896 20 70 DCIDMO NC(=O)c1cccnc1N1CC[NH+](CCOCC2CC2)CC1 ZINC000159817539 396071410 /nfs/dbraw/zinc/07/14/10/396071410.db2.gz BLQUBZYTWAAEDU-UHFFFAOYSA-N 1 1 304.394 0.729 20 70 DCIDMO Cc1cccc([C@H]2CCC[N@@H+]2CC(=O)N2CCNC(=O)C2)n1 ZINC000159767685 396070627 /nfs/dbraw/zinc/07/06/27/396070627.db2.gz RMOLBWVTBYRDNJ-CQSZACIVSA-N 1 1 302.378 0.485 20 70 DCIDMO Cc1cccc([C@H]2CCC[N@H+]2CC(=O)N2CCNC(=O)C2)n1 ZINC000159767685 396070628 /nfs/dbraw/zinc/07/06/28/396070628.db2.gz RMOLBWVTBYRDNJ-CQSZACIVSA-N 1 1 302.378 0.485 20 70 DCIDMO CCOCC[NH+]1CCN([C@@H](C(=O)OC)c2cccnc2)CC1 ZINC000159917581 286090013 /nfs/dbraw/zinc/09/00/13/286090013.db2.gz FHMIEEBVFICYRU-OAHLLOKOSA-N 1 1 307.394 0.950 20 70 DCIDMO Cc1nc2ccccn2c1C[N@@H+](C)C[C@H](O)CN1CCOCC1 ZINC000161302084 416011462 /nfs/dbraw/zinc/01/14/62/416011462.db2.gz GNEOSLVAPHGMRQ-HNNXBMFYSA-N 1 1 318.421 0.768 20 70 DCIDMO Cc1cc(N2CC[C@H]([N@@H+](C)C[C@@H]3CCC[C@@H]3O)C2=O)n(C)n1 ZINC000159502145 525091300 /nfs/dbraw/zinc/09/13/00/525091300.db2.gz YTLJASBYQHZGRE-IHRRRGAJSA-N 1 1 306.410 0.927 20 70 DCIDMO CNC(=O)C[NH+]1CCC(NC(=O)N2CCO[C@H](C)[C@@H]2C)CC1 ZINC000159978885 529861514 /nfs/dbraw/zinc/86/15/14/529861514.db2.gz UQUVPCXVURISCE-NWDGAFQWSA-N 1 1 312.414 0.016 20 70 DCIDMO CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](C)[N@@H+](C)C[C@@H](C)O)C1 ZINC000159478723 291234577 /nfs/dbraw/zinc/23/45/77/291234577.db2.gz YIVRXJDINWFWGF-UPJWGTAASA-N 1 1 300.399 0.489 20 70 DCIDMO C[C@H]1OCCN(C(=O)NCCCCN2CC[NH+](C)CC2)[C@@H]1C ZINC000160069137 291237705 /nfs/dbraw/zinc/23/77/05/291237705.db2.gz FMYJXJWJSKTHTO-HUUCEWRRSA-N 1 1 312.458 0.833 20 70 DCIDMO C[C@@H]1OCCN(C(=O)NCCCCN2CC[NH+](C)CC2)[C@H]1C ZINC000160069013 291237717 /nfs/dbraw/zinc/23/77/17/291237717.db2.gz FMYJXJWJSKTHTO-GJZGRUSLSA-N 1 1 312.458 0.833 20 70 DCIDMO Cn1ccnc1CN1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000160754824 396075468 /nfs/dbraw/zinc/07/54/68/396075468.db2.gz COHNALQCFXWQIX-UHFFFAOYSA-N 1 1 305.426 0.550 20 70 DCIDMO Cn1ccnc1CN1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000160754824 396075469 /nfs/dbraw/zinc/07/54/69/396075469.db2.gz COHNALQCFXWQIX-UHFFFAOYSA-N 1 1 305.426 0.550 20 70 DCIDMO Cc1nc2ccccn2c1C[N@@H+](C)C[C@@H](O)CN1CCOCC1 ZINC000161302207 416011423 /nfs/dbraw/zinc/01/14/23/416011423.db2.gz GNEOSLVAPHGMRQ-OAHLLOKOSA-N 1 1 318.421 0.768 20 70 DCIDMO CC[C@H](O)CCNC(=O)NC1CC[NH+](CCN(C)C)CC1 ZINC000160942824 416011660 /nfs/dbraw/zinc/01/16/60/416011660.db2.gz HPIZRUYSWVLIKP-AWEZNQCLSA-N 1 1 300.447 0.473 20 70 DCIDMO CC[N@@H+]1CCCN(C(=O)N[C@@H](C)CN2CCN(C)CC2)CC1 ZINC000159831024 279285904 /nfs/dbraw/zinc/28/59/04/279285904.db2.gz ROOLWZPFZYGWRX-HNNXBMFYSA-N 1 1 311.474 0.360 20 70 DCIDMO CC[N@H+]1CCCN(C(=O)N[C@@H](C)CN2CCN(C)CC2)CC1 ZINC000159831024 279285905 /nfs/dbraw/zinc/28/59/05/279285905.db2.gz ROOLWZPFZYGWRX-HNNXBMFYSA-N 1 1 311.474 0.360 20 70 DCIDMO COc1ccc(NC(=O)[C@@H](C)[N@H+](C)CC(C)(CO)CO)cc1 ZINC000159583538 291235112 /nfs/dbraw/zinc/23/51/12/291235112.db2.gz DMTSLWVQZMEFKO-GFCCVEGCSA-N 1 1 310.394 0.945 20 70 DCIDMO COc1ccc(NC(=O)[C@@H](C)[N@@H+](C)CC(C)(CO)CO)cc1 ZINC000159583538 291235115 /nfs/dbraw/zinc/23/51/15/291235115.db2.gz DMTSLWVQZMEFKO-GFCCVEGCSA-N 1 1 310.394 0.945 20 70 DCIDMO COC(=O)[C@H](c1cccnc1)N1CC[N@@H+](C[C@@H](C)O)[C@@H](C)C1 ZINC000159908734 284308082 /nfs/dbraw/zinc/30/80/82/284308082.db2.gz JTTJWVIOQAIUDB-GUTXKFCHSA-N 1 1 307.394 0.683 20 70 DCIDMO C[NH2+][C@@H]1CCN(C(=O)[C@H](C)NC(=O)c2n[nH]c3ccccc32)C1 ZINC000160801723 532968833 /nfs/dbraw/zinc/96/88/33/532968833.db2.gz ZLMKLEOIRAQOCY-WDEREUQCSA-N 1 1 315.377 0.502 20 70 DCIDMO CC[N@H+]1CCCN(C(=O)N[C@H](C)[C@@H](C)N2CCOCC2)CC1 ZINC000159826248 285214427 /nfs/dbraw/zinc/21/44/27/285214427.db2.gz LHLKURPFWTYRKL-HUUCEWRRSA-N 1 1 312.458 0.833 20 70 DCIDMO CCNC(=O)N1CC[C@@H](NC(=O)N2CCC[N@@H+](CC)CC2)C1 ZINC000159992178 396072307 /nfs/dbraw/zinc/07/23/07/396072307.db2.gz QSZDNITXBMYULU-CYBMUJFWSA-N 1 1 311.430 0.527 20 70 DCIDMO COCC[NH+]1CCN(C(=O)N[C@@H]2CCO[C@H](C3CC3)C2)CC1 ZINC000160340085 396073964 /nfs/dbraw/zinc/07/39/64/396073964.db2.gz JMXDHVWPTCOHBW-CABCVRRESA-N 1 1 311.426 0.918 20 70 DCIDMO COCC[NH+]1CCN(C(=O)N[C@H]2CCO[C@@H](C3CC3)C2)CC1 ZINC000160340482 396074505 /nfs/dbraw/zinc/07/45/05/396074505.db2.gz JMXDHVWPTCOHBW-LSDHHAIUSA-N 1 1 311.426 0.918 20 70 DCIDMO COC(=O)c1ccsc1N1CC[C@@H]([N@H+](C)C[C@@H](C)O)C1=O ZINC000159540488 522304776 /nfs/dbraw/zinc/30/47/76/522304776.db2.gz QGEYCRIDLPWGSA-MWLCHTKSSA-N 1 1 312.391 0.953 20 70 DCIDMO COC(=O)c1ccsc1N1CC[C@@H]([N@@H+](C)C[C@@H](C)O)C1=O ZINC000159540488 522304787 /nfs/dbraw/zinc/30/47/87/522304787.db2.gz QGEYCRIDLPWGSA-MWLCHTKSSA-N 1 1 312.391 0.953 20 70 DCIDMO COCC[NH+]1CCN(C(=O)N[C@@H]2CCO[C@@H](C3CC3)C2)CC1 ZINC000160340347 523844679 /nfs/dbraw/zinc/84/46/79/523844679.db2.gz JMXDHVWPTCOHBW-HUUCEWRRSA-N 1 1 311.426 0.918 20 70 DCIDMO C[C@@H](NC(=O)Nc1ccc(C(N)=O)cc1F)[C@H]1C[N@H+](C)CCO1 ZINC000160212960 545861206 /nfs/dbraw/zinc/86/12/06/545861206.db2.gz IOPQBTXISDGMEF-NOZJJQNGSA-N 1 1 324.356 0.765 20 70 DCIDMO C[C@@H](NC(=O)Nc1ccc(C(N)=O)cc1F)[C@H]1C[N@@H+](C)CCO1 ZINC000160212960 545861212 /nfs/dbraw/zinc/86/12/12/545861212.db2.gz IOPQBTXISDGMEF-NOZJJQNGSA-N 1 1 324.356 0.765 20 70 DCIDMO C[C@H](NC(=O)Nc1cnn(CC(F)F)c1)[C@H]1C[N@H+](C)CCO1 ZINC000160001184 545861405 /nfs/dbraw/zinc/86/14/05/545861405.db2.gz YZEGQFBHRHEHRJ-GXSJLCMTSA-N 1 1 317.340 0.989 20 70 DCIDMO C[C@H](NC(=O)Nc1cnn(CC(F)F)c1)[C@H]1C[N@@H+](C)CCO1 ZINC000160001184 545861408 /nfs/dbraw/zinc/86/14/08/545861408.db2.gz YZEGQFBHRHEHRJ-GXSJLCMTSA-N 1 1 317.340 0.989 20 70 DCIDMO C[C@H](NC(=O)Nc1ccn(CC(F)F)n1)[C@H]1C[N@H+](C)CCO1 ZINC000160372529 545863479 /nfs/dbraw/zinc/86/34/79/545863479.db2.gz BNDDMGNBJRPGMW-VHSXEESVSA-N 1 1 317.340 0.989 20 70 DCIDMO C[C@H](NC(=O)Nc1ccn(CC(F)F)n1)[C@H]1C[N@@H+](C)CCO1 ZINC000160372529 545863484 /nfs/dbraw/zinc/86/34/84/545863484.db2.gz BNDDMGNBJRPGMW-VHSXEESVSA-N 1 1 317.340 0.989 20 70 DCIDMO COCC[N@@H+]1CCN(C(=O)c2nc(C)c(C)[nH]c2=O)C[C@@H]1C ZINC000160890370 158355568 /nfs/dbraw/zinc/35/55/68/158355568.db2.gz GIAQIQPYTWLYOC-JTQLQIEISA-N 1 1 308.382 0.179 20 70 DCIDMO COCC[N@H+]1CCN(C(=O)c2nc(C)c(C)[nH]c2=O)C[C@@H]1C ZINC000160890370 158355571 /nfs/dbraw/zinc/35/55/71/158355571.db2.gz GIAQIQPYTWLYOC-JTQLQIEISA-N 1 1 308.382 0.179 20 70 DCIDMO CN(C)c1cc[nH+]c(NCCNS(=O)(=O)c2cccnc2)n1 ZINC000161194572 158355750 /nfs/dbraw/zinc/35/57/50/158355750.db2.gz OPIPMZIILVFAKA-UHFFFAOYSA-N 1 1 322.394 0.328 20 70 DCIDMO Cc1ccc(S(N)(=O)=O)cc1NC(=O)C[N@@H+](C)CC1CC1 ZINC000161496148 525639830 /nfs/dbraw/zinc/63/98/30/525639830.db2.gz GQEMYCOWTWVFJG-UHFFFAOYSA-N 1 1 311.407 0.923 20 70 DCIDMO C[C@@H](O)C[N@@H+](C)[C@@H](C)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000159498678 525785183 /nfs/dbraw/zinc/78/51/83/525785183.db2.gz PWEGULOKROSCAE-OLZOCXBDSA-N 1 1 323.393 0.265 20 70 DCIDMO CCN1CCN(CC(=O)N2CCC([NH2+]CC3CC3)CC2)CC1 ZINC000159837285 529136898 /nfs/dbraw/zinc/13/68/98/529136898.db2.gz LOIOLRAOAZMVFI-UHFFFAOYSA-N 1 1 308.470 0.615 20 70 DCIDMO CS[C@H](C)CNC(=O)NC[C@@H](C)CN1CC[NH+](C)CC1 ZINC000159674444 291236032 /nfs/dbraw/zinc/23/60/32/291236032.db2.gz NGEQWFVDDAJMSJ-CHWSQXEVSA-N 1 1 302.488 0.921 20 70 DCIDMO C[C@@H]1[C@H](C)OCCN1C(=O)NCCCCN1CC[NH+](C)CC1 ZINC000160068891 291237574 /nfs/dbraw/zinc/23/75/74/291237574.db2.gz FMYJXJWJSKTHTO-CABCVRRESA-N 1 1 312.458 0.833 20 70 DCIDMO C[NH+]1CCN(C(=O)C=CC(=O)Nc2ccc3n[nH]cc3c2)CC1 ZINC000161132583 291240521 /nfs/dbraw/zinc/24/05/21/291240521.db2.gz CCFFBPFXSJTOQQ-SNAWJCMRSA-N 1 1 313.361 0.832 20 70 DCIDMO COCCC1(C(=O)N2CCC([N@H+]3CCC[C@@H]3C(N)=O)CC2)CC1 ZINC000161400992 292284997 /nfs/dbraw/zinc/28/49/97/292284997.db2.gz BCTVVFNYPNSZPV-CQSZACIVSA-N 1 1 323.437 0.744 20 70 DCIDMO C[C@H](CCO)NC(=O)NCC(C)(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000161506068 158357291 /nfs/dbraw/zinc/35/72/91/158357291.db2.gz MQYASFLGOJLNSZ-UPJWGTAASA-N 1 1 301.431 0.944 20 70 DCIDMO C[C@H](CCO)NC(=O)NCC(C)(C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000161506068 158357294 /nfs/dbraw/zinc/35/72/94/158357294.db2.gz MQYASFLGOJLNSZ-UPJWGTAASA-N 1 1 301.431 0.944 20 70 DCIDMO C[N@@H+]1CCO[C@@H](C(=O)NCc2cccnc2OCC(F)F)C1 ZINC000160502322 523937024 /nfs/dbraw/zinc/93/70/24/523937024.db2.gz MCNXLPCFLJMVTC-LLVKDONJSA-N 1 1 315.320 0.672 20 70 DCIDMO C[N@H+]1CCO[C@@H](C(=O)NCc2cccnc2OCC(F)F)C1 ZINC000160502322 523937026 /nfs/dbraw/zinc/93/70/26/523937026.db2.gz MCNXLPCFLJMVTC-LLVKDONJSA-N 1 1 315.320 0.672 20 70 DCIDMO C[C@H](CNC(=O)C1(NC(N)=O)CC1)[N@H+]1CCc2ccccc2C1 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DCIDMO NC(=O)NC1(C(=O)N[C@H]2CCC[N@@H+](Cc3ccccc3)C2)CC1 ZINC000160169465 526929289 /nfs/dbraw/zinc/92/92/89/526929289.db2.gz JDMGTTCRQZKLAP-AWEZNQCLSA-N 1 1 316.405 0.968 20 70 DCIDMO C[C@H](NC(=O)Nc1ccn(CC(F)F)n1)[C@@H]1C[N@H+](C)CCO1 ZINC000160372277 545863823 /nfs/dbraw/zinc/86/38/23/545863823.db2.gz BNDDMGNBJRPGMW-UWVGGRQHSA-N 1 1 317.340 0.989 20 70 DCIDMO C[C@H](NC(=O)Nc1ccn(CC(F)F)n1)[C@@H]1C[N@@H+](C)CCO1 ZINC000160372277 545863825 /nfs/dbraw/zinc/86/38/25/545863825.db2.gz BNDDMGNBJRPGMW-UWVGGRQHSA-N 1 1 317.340 0.989 20 70 DCIDMO CN1CCO[C@H]2CN(C(=O)N[C@@H]3CC[N@H+](C4CCCC4)C3)C[C@@H]21 ZINC000161127449 283032684 /nfs/dbraw/zinc/03/26/84/283032684.db2.gz UNADCCXVZAHEMK-KBMXLJTQSA-N 1 1 322.453 0.728 20 70 DCIDMO C[C@@H](CNC(=O)NCc1ncccc1F)CN1CC[NH+](C)CC1 ZINC000159673289 291236041 /nfs/dbraw/zinc/23/60/41/291236041.db2.gz GDWBOTVJRHMFJU-ZDUSSCGKSA-N 1 1 323.416 0.903 20 70 DCIDMO CC(C)(C)C(=O)N1CCC(C[N@@H+](CCO)CCCO)CC1 ZINC000159610287 396069880 /nfs/dbraw/zinc/06/98/80/396069880.db2.gz NBLGKKYHNZNWPP-UHFFFAOYSA-N 1 1 300.443 0.948 20 70 DCIDMO C[C@@H]1CCO[C@@H]1C(=O)N1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC000161316211 396076314 /nfs/dbraw/zinc/07/63/14/396076314.db2.gz VDBWFAVOTJWZHW-RDBSUJKOSA-N 1 1 309.410 0.176 20 70 DCIDMO CC(C)N1CC[C@H](NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O ZINC000160038724 519689941 /nfs/dbraw/zinc/68/99/41/519689941.db2.gz OFKFTXABWDJWMF-LSDHHAIUSA-N 1 1 301.390 0.826 20 70 DCIDMO CC[N@H+]1CCC[C@@H]1CNC(=O)N(C)C[C@@H]1CCN(C(C)=O)C1 ZINC000161501828 545865825 /nfs/dbraw/zinc/86/58/25/545865825.db2.gz KLSOJFCYLRKPFY-LSDHHAIUSA-N 1 1 310.442 0.981 20 70 DCIDMO C[N@@H+](CC(=O)NCCOC[C@@H]1CCCO1)[C@@H]1CCSC1 ZINC000159646209 291235283 /nfs/dbraw/zinc/23/52/83/291235283.db2.gz JFNSFFULSBWLGA-OLZOCXBDSA-N 1 1 302.440 0.736 20 70 DCIDMO C[C@@H](CNC(=O)NCc1ncccc1F)C[NH+]1CCOCC1 ZINC000159826018 291236572 /nfs/dbraw/zinc/23/65/72/291236572.db2.gz VAORJBSIKLCUED-LBPRGKRZSA-N 1 1 310.373 0.988 20 70 DCIDMO CS[C@@H](C)CNC(=O)NC[C@H](C)CN1CC[NH+](C)CC1 ZINC000159674555 291236169 /nfs/dbraw/zinc/23/61/69/291236169.db2.gz NGEQWFVDDAJMSJ-STQMWFEESA-N 1 1 302.488 0.921 20 70 DCIDMO C[C@H](CNC(=O)N[C@@H]1CC[N@@H+](CC2CC2)C1)CN1CCOCC1 ZINC000160664420 396073859 /nfs/dbraw/zinc/07/38/59/396073859.db2.gz SCIQRRGLQWTJEU-GDBMZVCRSA-N 1 1 324.469 0.738 20 70 DCIDMO CN(CCN1CCOCC1)C(=O)N[C@H]1CC[N@@H+](CC2CC2)C1 ZINC000160673243 396075535 /nfs/dbraw/zinc/07/55/35/396075535.db2.gz FJQJVWJOVPSHKI-HNNXBMFYSA-N 1 1 310.442 0.444 20 70 DCIDMO CSC[C@](C)(O)CNC(=O)N[C@H]1CC[N@@H+](CC2CC2)C1 ZINC000160681803 396075600 /nfs/dbraw/zinc/07/56/00/396075600.db2.gz QOHGZVOYFGZPOB-GXTWGEPZSA-N 1 1 301.456 0.884 20 70 DCIDMO CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CCC[C@H](c2nncn2CC)C1 ZINC000161314625 158357726 /nfs/dbraw/zinc/35/77/26/158357726.db2.gz XWKNDGWJFADSFC-NEPJUHHUSA-N 1 1 322.413 0.712 20 70 DCIDMO CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CCC[C@H](c2nncn2CC)C1 ZINC000161314625 158357729 /nfs/dbraw/zinc/35/77/29/158357729.db2.gz XWKNDGWJFADSFC-NEPJUHHUSA-N 1 1 322.413 0.712 20 70 DCIDMO C[NH+]1CCN(C(=O)NCCN2C(=O)c3ccccc3C2=O)CC1 ZINC000217282167 261152155 /nfs/dbraw/zinc/15/21/55/261152155.db2.gz MFIDHADPVAGRBC-UHFFFAOYSA-N 1 1 316.361 0.240 20 70 DCIDMO CC[C@@H](C)[C@@H](NC(=O)C[NH+]1CCC(C)(O)CC1)C(=O)OC ZINC000161215372 280118038 /nfs/dbraw/zinc/11/80/38/280118038.db2.gz VVZWJMOVDQPWAK-DGCLKSJQSA-N 1 1 300.399 0.537 20 70 DCIDMO CC[N@@H+](C)[C@H](C(=O)NC[C@@H]1CC[C@H](C(N)=O)O1)c1ccccc1 ZINC000161409831 520276025 /nfs/dbraw/zinc/27/60/25/520276025.db2.gz ALLUQWPWMFFONG-ZNMIVQPWSA-N 1 1 319.405 0.829 20 70 DCIDMO CC[N@H+]1CCCN(C(=O)NCCNC(=O)c2ccco2)CC1 ZINC000159585986 521607906 /nfs/dbraw/zinc/60/79/06/521607906.db2.gz IDTADKRWRKOMIE-UHFFFAOYSA-N 1 1 308.382 0.747 20 70 DCIDMO CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)c1ccn(C)c(=O)c1 ZINC000160111656 522551712 /nfs/dbraw/zinc/55/17/12/522551712.db2.gz UZLMLPLILQPYEI-UHFFFAOYSA-N 1 1 321.421 0.816 20 70 DCIDMO Cc1conc1NC(=O)C(=O)NC[C@@H](c1ccco1)[NH+](C)C ZINC000160005124 526296884 /nfs/dbraw/zinc/29/68/84/526296884.db2.gz IILQWCDOZAZPNA-JTQLQIEISA-N 1 1 306.322 0.934 20 70 DCIDMO C[N@H+](CC(=O)Nc1nc(CC(N)=O)cs1)[C@H]1CCSC1 ZINC000159425717 291234659 /nfs/dbraw/zinc/23/46/59/291234659.db2.gz YOXJSBFUITWHIA-VIFPVBQESA-N 1 1 314.436 0.547 20 70 DCIDMO C[N@@H+](CC(=O)Nc1nc(CC(N)=O)cs1)[C@H]1CCSC1 ZINC000159425717 291234662 /nfs/dbraw/zinc/23/46/62/291234662.db2.gz YOXJSBFUITWHIA-VIFPVBQESA-N 1 1 314.436 0.547 20 70 DCIDMO CN(CC(=O)N1C[C@H]2CCC[C@@H](C1)[NH2+]2)c1ncnc2[nH]cnc21 ZINC000159389272 396067819 /nfs/dbraw/zinc/06/78/19/396067819.db2.gz QNXIEZAHWYPKJR-PHIMTYICSA-N 1 1 315.381 0.142 20 70 DCIDMO C[C@@](O)(CNC(=O)c1cccc2[nH]cnc21)C[NH+]1CCOCC1 ZINC000159758289 396070596 /nfs/dbraw/zinc/07/05/96/396070596.db2.gz LRKNSFYQOKHPGI-MRXNPFEDSA-N 1 1 318.377 0.376 20 70 DCIDMO CSC[C@@](C)(O)CNC(=O)N[C@H]1CC[N@@H+](CC2CC2)C1 ZINC000160681941 396075591 /nfs/dbraw/zinc/07/55/91/396075591.db2.gz QOHGZVOYFGZPOB-JSGCOSHPSA-N 1 1 301.456 0.884 20 70 DCIDMO CC[N@H+]1CCCN(C(=O)NCC(C)(C)NS(C)(=O)=O)CC1 ZINC000159841091 545861535 /nfs/dbraw/zinc/86/15/35/545861535.db2.gz ZQNLLJUSNNWPAT-UHFFFAOYSA-N 1 1 320.459 0.051 20 70 DCIDMO C[C@@H](C(=O)Nc1cccnc1Cl)[N@H+](C)CC(C)(CO)CO ZINC000159593727 524280576 /nfs/dbraw/zinc/28/05/76/524280576.db2.gz QGJSJLNZQKEVSF-JTQLQIEISA-N 1 1 315.801 0.985 20 70 DCIDMO C[C@@H](C(=O)Nc1cccnc1Cl)[N@@H+](C)CC(C)(CO)CO ZINC000159593727 524280584 /nfs/dbraw/zinc/28/05/84/524280584.db2.gz QGJSJLNZQKEVSF-JTQLQIEISA-N 1 1 315.801 0.985 20 70 DCIDMO CC[N@H+]1CC[C@@H](CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)C1 ZINC000160129993 291237537 /nfs/dbraw/zinc/23/75/37/291237537.db2.gz MLORRHJIXKLTJX-NSHDSACASA-N 1 1 302.378 0.938 20 70 DCIDMO CCN(CC)C(=O)C[N@@H+]1CCCN(Cc2nncn2C)CC1 ZINC000160771649 291239328 /nfs/dbraw/zinc/23/93/28/291239328.db2.gz MSTSMZLHHXBWPH-UHFFFAOYSA-N 1 1 308.430 0.191 20 70 DCIDMO CCN(CC)C(=O)C[N@H+]1CCCN(Cc2nncn2C)CC1 ZINC000160771649 291239329 /nfs/dbraw/zinc/23/93/29/291239329.db2.gz MSTSMZLHHXBWPH-UHFFFAOYSA-N 1 1 308.430 0.191 20 70 DCIDMO COc1ccc(NC(=O)N2CC[NH+](CCO)CC2)cc1OC ZINC000217267403 395838457 /nfs/dbraw/zinc/83/84/57/395838457.db2.gz GVBHSHWJUVZCEL-UHFFFAOYSA-N 1 1 309.366 0.846 20 70 DCIDMO O=C(NCCCNC(=O)[C@H]1CSC[NH2+]1)c1cccc(F)c1 ZINC000159737914 396070631 /nfs/dbraw/zinc/07/06/31/396070631.db2.gz UBCZFBZSSNJCGT-GFCCVEGCSA-N 1 1 311.382 0.724 20 70 DCIDMO COCCN(CC[C@@H]1CCC[N@H+]1C)[C@@H]1CCS(=O)(=O)C1 ZINC000161391098 416012173 /nfs/dbraw/zinc/01/21/73/416012173.db2.gz KETIIOOQQGUKPB-UONOGXRCSA-N 1 1 304.456 0.606 20 70 DCIDMO COC(=O)c1ccc(CNC(=O)[C@H](C)[N@@H+](C)C[C@H](C)O)cc1 ZINC000159407078 522025343 /nfs/dbraw/zinc/02/53/43/522025343.db2.gz AGKCHYYIYHAIPO-RYUDHWBXSA-N 1 1 308.378 0.791 20 70 DCIDMO C[N@@H+]1CCO[C@H](C(=O)NCc2cccnc2OCC(F)F)C1 ZINC000160502189 523947983 /nfs/dbraw/zinc/94/79/83/523947983.db2.gz MCNXLPCFLJMVTC-NSHDSACASA-N 1 1 315.320 0.672 20 70 DCIDMO C[N@H+]1CCO[C@H](C(=O)NCc2cccnc2OCC(F)F)C1 ZINC000160502189 523947987 /nfs/dbraw/zinc/94/79/87/523947987.db2.gz MCNXLPCFLJMVTC-NSHDSACASA-N 1 1 315.320 0.672 20 70 DCIDMO C[C@@H](CNC(=O)C(=O)Nc1ccc(F)nc1)C[NH+]1CCOCC1 ZINC000161268902 524641346 /nfs/dbraw/zinc/64/13/46/524641346.db2.gz MLHOYCCLTVUSGT-NSHDSACASA-N 1 1 324.356 0.244 20 70 DCIDMO CC(C)N(CC[NH+](C)C)C(=O)NC[C@@H]1CCCS1(=O)=O ZINC000159738520 528894617 /nfs/dbraw/zinc/89/46/17/528894617.db2.gz BSDBNZBQQYSODE-LBPRGKRZSA-N 1 1 305.444 0.545 20 70 DCIDMO COCC(=O)N(C)CC(=O)N[C@H](C)C[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC000159445131 291234787 /nfs/dbraw/zinc/23/47/87/291234787.db2.gz JMGBSFMPFQGTDZ-HZSPNIEDSA-N 1 1 313.442 0.574 20 70 DCIDMO CCC[C@H]1CN(C(=O)NCCNC(C)=O)CC[N@H+]1CCOC ZINC000159794137 291236551 /nfs/dbraw/zinc/23/65/51/291236551.db2.gz HLBCQWGZMQGYHV-AWEZNQCLSA-N 1 1 314.430 0.265 20 70 DCIDMO O=C(NCCC[NH+]1CCOCC1)N[C@@H]1CCO[C@H](C2CC2)C1 ZINC000159461628 396068878 /nfs/dbraw/zinc/06/88/78/396068878.db2.gz MNNGJSNFLWSOSL-CABCVRRESA-N 1 1 311.426 0.966 20 70 DCIDMO CNC(=O)[C@@H]1CCCN(C(=O)N[C@@H]2CC[N@@H+](CC3CC3)C2)C1 ZINC000160770223 396075428 /nfs/dbraw/zinc/07/54/28/396075428.db2.gz UWYKCCOAGHWCLD-ZIAGYGMSSA-N 1 1 308.426 0.638 20 70 DCIDMO CN1CCN(Cc2cccc(C(=O)N3CCC[C@@H]3C[NH3+])c2)CC1 ZINC000160285409 158354839 /nfs/dbraw/zinc/35/48/39/158354839.db2.gz CFSFUHZBJMRUMZ-QGZVFWFLSA-N 1 1 316.449 0.997 20 70 DCIDMO CC[C@H](C)C[N@@H+](CC)[C@@H](C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000160517257 416006728 /nfs/dbraw/zinc/00/67/28/416006728.db2.gz XVBYKNUDKWVMOE-QWRGUYRKSA-N 1 1 324.425 0.605 20 70 DCIDMO CC(C)C[N@H+](Cc1nc2c([nH]1)n(C)c(=O)n(C)c2=O)C1CC1 ZINC000161369762 416013840 /nfs/dbraw/zinc/01/38/40/416013840.db2.gz ZJLOIBJDDRCLAB-UHFFFAOYSA-N 1 1 305.382 0.581 20 70 DCIDMO CC(C)C[N@@H+](Cc1nc2c([nH]1)n(C)c(=O)n(C)c2=O)C1CC1 ZINC000161369762 416013842 /nfs/dbraw/zinc/01/38/42/416013842.db2.gz ZJLOIBJDDRCLAB-UHFFFAOYSA-N 1 1 305.382 0.581 20 70 DCIDMO CC[C@@H](C)C[N@@H+](CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000160566807 521985065 /nfs/dbraw/zinc/98/50/65/521985065.db2.gz QZOAAALWDMTGCM-GFCCVEGCSA-N 1 1 321.425 0.802 20 70 DCIDMO CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)Cc1cnn(C)c1 ZINC000160295983 522550685 /nfs/dbraw/zinc/55/06/85/522550685.db2.gz VRWNFJJIPRVSHP-UHFFFAOYSA-N 1 1 308.426 0.779 20 70 DCIDMO C[N@@H+](Cc1cc(=O)oc2cc(O)ccc12)CC(C)(CO)CO ZINC000159579253 523165515 /nfs/dbraw/zinc/16/55/15/523165515.db2.gz LTULZPGGJRFPMQ-UHFFFAOYSA-N 1 1 307.346 0.921 20 70 DCIDMO NC(=O)NC1(C(=O)N[C@@H]2CCC[N@@H+](Cc3ccccc3)C2)CC1 ZINC000160169611 526929007 /nfs/dbraw/zinc/92/90/07/526929007.db2.gz JDMGTTCRQZKLAP-CQSZACIVSA-N 1 1 316.405 0.968 20 70 DCIDMO O=C(NCCC[NH+]1CCOCC1)NC[C@H](O)c1ccsc1 ZINC000160847964 527671351 /nfs/dbraw/zinc/67/13/51/527671351.db2.gz XUHFWDFNSZTKPV-ZDUSSCGKSA-N 1 1 313.423 0.803 20 70 DCIDMO CN(CCOCc1ccccc1)C(=O)CN1CC[NH+](C)CC1 ZINC000161444808 545866551 /nfs/dbraw/zinc/86/65/51/545866551.db2.gz CVYVJWQBHXDTCA-UHFFFAOYSA-N 1 1 305.422 0.909 20 70 DCIDMO C[C@H]1OCCN(C(=O)NCCCCN2CC[NH+](C)CC2)[C@H]1C ZINC000160069265 291237629 /nfs/dbraw/zinc/23/76/29/291237629.db2.gz FMYJXJWJSKTHTO-LSDHHAIUSA-N 1 1 312.458 0.833 20 70 DCIDMO CN(C)C(=O)COc1ccccc1C[N@@H+]1CCC[C@@H]1C(N)=O ZINC000160344818 291238386 /nfs/dbraw/zinc/23/83/86/291238386.db2.gz SOIIGQLYFBSXND-CYBMUJFWSA-N 1 1 305.378 0.603 20 70 DCIDMO CN(C)C(=O)COc1ccccc1C[N@H+]1CCC[C@@H]1C(N)=O ZINC000160344818 291238387 /nfs/dbraw/zinc/23/83/87/291238387.db2.gz SOIIGQLYFBSXND-CYBMUJFWSA-N 1 1 305.378 0.603 20 70 DCIDMO C[N@H+](CC(=O)NC(=O)NCC(F)(F)F)C[C@@H]1CCC[C@@H]1O ZINC000159697354 396070585 /nfs/dbraw/zinc/07/05/85/396070585.db2.gz BBGJBSVKHAEPLH-IUCAKERBSA-N 1 1 311.304 0.467 20 70 DCIDMO CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@H]1CCNC(=O)C1 ZINC000160191268 158352873 /nfs/dbraw/zinc/35/28/73/158352873.db2.gz WBYNNRJJKFCYDP-ZDUSSCGKSA-N 1 1 311.426 0.329 20 70 DCIDMO CNC(=O)CCNC(=O)N[C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C ZINC000159566653 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