smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[NH+]1CCC(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)CC1 ZINC000108711214 1074210863 /nfs/dbraw/zinc/21/08/63/1074210863.db2.gz WFOJWOWAJUTVMK-UHFFFAOYSA-N 1 0 397.545 -1.032 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)CC1 ZINC000108930549 1075490867 /nfs/dbraw/zinc/49/08/67/1075490867.db2.gz GCVZUICSWSFJTF-UHFFFAOYSA-N 1 0 376.457 -1.139 20 30 GAEDRO C[NH+]=C(NCCN1CCCS1(=O)=O)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261611376 1073997654 /nfs/dbraw/zinc/99/76/54/1073997654.db2.gz ACALPURFKVZZFY-UHFFFAOYSA-N 1 0 383.478 -1.320 20 30 GAEDRO C[NH+]=C(NC[C@H]1CCN(S(C)(=O)=O)C1)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000261676888 1073962629 /nfs/dbraw/zinc/96/26/29/1073962629.db2.gz HHOZDPUIHIMZJR-CYBMUJFWSA-N 1 0 388.538 -1.275 20 30 GAEDRO C[NH+]=C(NC[C@@H]1CCN(S(C)(=O)=O)C1)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000261676893 1073962658 /nfs/dbraw/zinc/96/26/58/1073962658.db2.gz HHOZDPUIHIMZJR-ZDUSSCGKSA-N 1 0 388.538 -1.275 20 30 GAEDRO C[NH+]=C(NCC(=O)NC1CC1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261687557 1073997945 /nfs/dbraw/zinc/99/79/45/1073997945.db2.gz DSAWAXSNJCWKDO-UHFFFAOYSA-N 1 0 384.462 -1.024 20 30 GAEDRO C[NH+]=C(NC[C@H]1CCCN1S(C)(=O)=O)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000261694897 1073977447 /nfs/dbraw/zinc/97/74/47/1073977447.db2.gz ITIPMUXUNNENPR-CYBMUJFWSA-N 1 0 388.538 -1.133 20 30 GAEDRO CCS(=O)(=O)NCCNC(=[NH+]C)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261695061 1073977550 /nfs/dbraw/zinc/97/75/50/1073977550.db2.gz FNOXWSDLPWERHO-HNNXBMFYSA-N 1 0 388.494 -1.189 20 30 GAEDRO CCS(=O)(=O)NCCNC(=[NH+]C)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261695062 1073977386 /nfs/dbraw/zinc/97/73/86/1073977386.db2.gz FNOXWSDLPWERHO-OAHLLOKOSA-N 1 0 388.494 -1.189 20 30 GAEDRO CC[NH+]=C(NCCNS(C)(=O)=O)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261720607 1073542996 /nfs/dbraw/zinc/54/29/96/1073542996.db2.gz IIHYQHDMMXYBKP-HNNXBMFYSA-N 1 0 388.494 -1.189 20 30 GAEDRO CC[NH+]=C(NCCNS(C)(=O)=O)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261720614 1073988199 /nfs/dbraw/zinc/98/81/99/1073988199.db2.gz IIHYQHDMMXYBKP-OAHLLOKOSA-N 1 0 388.494 -1.189 20 30 GAEDRO CC[NH+]=C(NCCN1C(=O)CNC1=O)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261735225 1073990413 /nfs/dbraw/zinc/99/04/13/1073990413.db2.gz JWOGHRLDHCBDMM-KRWDZBQOSA-N 1 0 393.448 -1.186 20 30 GAEDRO CC[NH+]=C(NCCN1C(=O)CNC1=O)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261735243 1073990306 /nfs/dbraw/zinc/99/03/06/1073990306.db2.gz JWOGHRLDHCBDMM-QGZVFWFLSA-N 1 0 393.448 -1.186 20 30 GAEDRO C[NH+]=C(NCCN1CCN(C(C)=O)CC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261745982 1073998447 /nfs/dbraw/zinc/99/84/47/1073998447.db2.gz MXJGFUOSOSRYSY-UHFFFAOYSA-N 1 0 390.492 -1.192 20 30 GAEDRO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H](N2CC[NH2+]CC2)C(F)(F)F)C1=O ZINC000261752640 1074301389 /nfs/dbraw/zinc/30/13/89/1074301389.db2.gz DWBYBWYSKGMOER-JTQLQIEISA-N 1 0 391.350 -1.085 20 30 GAEDRO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H](N2CC[NH2+]CC2)C(F)(F)F)C1=O ZINC000261752641 1074301455 /nfs/dbraw/zinc/30/14/55/1074301455.db2.gz DWBYBWYSKGMOER-SNVBAGLBSA-N 1 0 391.350 -1.085 20 30 GAEDRO C[NH+]=C(NC[C@H]1CCN(S(C)(=O)=O)C1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261771521 1073998353 /nfs/dbraw/zinc/99/83/53/1073998353.db2.gz PGEAYZPCKFDTOZ-CYBMUJFWSA-N 1 0 397.505 -1.074 20 30 GAEDRO C[NH+]=C(NC[C@@H]1CCN(S(C)(=O)=O)C1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261771523 1073998364 /nfs/dbraw/zinc/99/83/64/1073998364.db2.gz PGEAYZPCKFDTOZ-ZDUSSCGKSA-N 1 0 397.505 -1.074 20 30 GAEDRO C[NH+]=C(NCCn1cncn1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261783840 1073998422 /nfs/dbraw/zinc/99/84/22/1073998422.db2.gz PPGDANUEFWCHES-UHFFFAOYSA-N 1 0 382.450 -1.011 20 30 GAEDRO C[NH+]=C(NCCC(=O)N1CCOCC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261800554 1073998500 /nfs/dbraw/zinc/99/85/00/1073998500.db2.gz RRNSYKBHVOXTIL-UHFFFAOYSA-N 1 0 377.449 -1.107 20 30 GAEDRO C[NH+]=C(NCCS(C)(=O)=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261834211 637345436 /nfs/dbraw/zinc/34/54/36/637345436.db2.gz VWNUBLSETHPUHN-UHFFFAOYSA-N 1 0 393.491 -1.258 20 30 GAEDRO C[NH+]=C(NCCS(=O)(=O)NC(C)C)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261843969 1073998339 /nfs/dbraw/zinc/99/83/39/1073998339.db2.gz WQNXBFZJWARZIQ-UHFFFAOYSA-N 1 0 385.494 -1.028 20 30 GAEDRO CC[NH+]=C(NCCN1C(=O)CNC1=O)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261859429 1073998390 /nfs/dbraw/zinc/99/83/90/1073998390.db2.gz YHNUMNXWOWVSBB-UHFFFAOYSA-N 1 0 376.421 -1.414 20 30 GAEDRO C[NH+]=C(NCCN1C(=O)CNC1=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000261975468 1074127576 /nfs/dbraw/zinc/12/75/76/1074127576.db2.gz NOYWXVLJBCBESG-AWEZNQCLSA-N 1 0 393.492 -1.258 20 30 GAEDRO C[NH+]=C(NCCN1C(=O)CNC1=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1 ZINC000261975473 1073576676 /nfs/dbraw/zinc/57/66/76/1073576676.db2.gz NOYWXVLJBCBESG-CQSZACIVSA-N 1 0 393.492 -1.258 20 30 GAEDRO C[NH+]=C(NCc1nnc(C)n1C)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000261994264 1074132998 /nfs/dbraw/zinc/13/29/98/1074132998.db2.gz RZZAIZPGMBEPPJ-UHFFFAOYSA-N 1 0 378.481 -1.325 20 30 GAEDRO C[NH+]=C(NCCNS(C)(=O)=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000262026490 1074149788 /nfs/dbraw/zinc/14/97/88/1074149788.db2.gz ZULXNZKEOTUQFH-AWEZNQCLSA-N 1 0 388.538 -1.261 20 30 GAEDRO C[NH+]=C(NCCNS(C)(=O)=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1 ZINC000262026492 1074149887 /nfs/dbraw/zinc/14/98/87/1074149887.db2.gz ZULXNZKEOTUQFH-CQSZACIVSA-N 1 0 388.538 -1.261 20 30 GAEDRO CN(C)C(=O)CNC(=[NH+]CCNS(C)(=O)=O)N1CCN2C(=O)CC[C@@H]2C1 ZINC000262244050 1074211176 /nfs/dbraw/zinc/21/11/76/1074211176.db2.gz APAJHFGGXDADFT-GFCCVEGCSA-N 1 0 388.494 -2.124 20 30 GAEDRO CN(C)C(=O)CNC(=[NH+]CCNS(C)(=O)=O)N1CCN2C(=O)CC[C@H]2C1 ZINC000262244052 1074211346 /nfs/dbraw/zinc/21/13/46/1074211346.db2.gz APAJHFGGXDADFT-LBPRGKRZSA-N 1 0 388.494 -2.124 20 30 GAEDRO CN(C)C(=O)CNC(=[NH+]C1CC1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262254905 1074212193 /nfs/dbraw/zinc/21/21/93/1074212193.db2.gz QDRKGPCPIHMOKG-UHFFFAOYSA-N 1 0 380.493 -1.341 20 30 GAEDRO CC(=O)N1CCN(C(NCC(=O)N(C)C)=[NH+]CCNS(C)(=O)=O)CC1 ZINC000262265867 637347945 /nfs/dbraw/zinc/34/79/45/637347945.db2.gz FWAVLVOCBLDBII-UHFFFAOYSA-N 1 0 376.483 -2.267 20 30 GAEDRO CN(C)C(=O)CN/C(=[NH+]/CC(=O)N(C)C)N1CCN(c2ncccn2)CC1 ZINC000262276959 1074215149 /nfs/dbraw/zinc/21/51/49/1074215149.db2.gz ICKLRSBJRSBTHR-UHFFFAOYSA-N 1 0 376.465 -1.279 20 30 GAEDRO C[NH+]=C(NCC(=O)N(C)C)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 ZINC000262279500 637348019 /nfs/dbraw/zinc/34/80/19/637348019.db2.gz ITBMQZUNDJOKGM-CYBMUJFWSA-N 1 0 375.495 -1.224 20 30 GAEDRO C[NH+]=C(NCC(=O)N(C)C)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 ZINC000262279503 637351785 /nfs/dbraw/zinc/35/17/85/637351785.db2.gz ITBMQZUNDJOKGM-ZDUSSCGKSA-N 1 0 375.495 -1.224 20 30 GAEDRO CN(C)C(=O)CNC(=[NH+]CCN1CCOCC1)N1CCN2C(=O)CC[C@H]2C1 ZINC000262296679 1074217973 /nfs/dbraw/zinc/21/79/73/1074217973.db2.gz MOQIZYMSTMZKJT-HNNXBMFYSA-N 1 0 380.493 -1.341 20 30 GAEDRO CN(C)C(=O)CNC(=[NH+]CCN1CCOCC1)N1CCN2C(=O)CC[C@@H]2C1 ZINC000262296681 1074217897 /nfs/dbraw/zinc/21/78/97/1074217897.db2.gz MOQIZYMSTMZKJT-OAHLLOKOSA-N 1 0 380.493 -1.341 20 30 GAEDRO C[NH+]=C(NCCNS(C)(=O)=O)N1CCN(CC(=O)N2CCCCC2)CC1 ZINC000262297308 1073618527 /nfs/dbraw/zinc/61/85/27/1073618527.db2.gz YUZDMMQUDMOSPZ-UHFFFAOYSA-N 1 0 388.538 -1.259 20 30 GAEDRO CN(C)C(=O)CNC(=[NH+]CCNS(C)(=O)=O)N1CC[C@]2(CCOC2)C1 ZINC000262302302 637352072 /nfs/dbraw/zinc/35/20/72/637352072.db2.gz NZAQWJCELNDJMN-HNNXBMFYSA-N 1 0 375.495 -1.318 20 30 GAEDRO CN(C)C(=O)CNC(=[NH+]CCNS(C)(=O)=O)N1CC[C@@]2(CCOC2)C1 ZINC000262302306 637352134 /nfs/dbraw/zinc/35/21/34/637352134.db2.gz NZAQWJCELNDJMN-OAHLLOKOSA-N 1 0 375.495 -1.318 20 30 GAEDRO CN(C)C(=O)CN/C(=[NH+]/CC(=O)N(C)C)N1CCN(c2ncc(F)cn2)CC1 ZINC000262306681 1073619266 /nfs/dbraw/zinc/61/92/66/1073619266.db2.gz OVGNHRYEUOLEDC-UHFFFAOYSA-N 1 0 394.455 -1.140 20 30 GAEDRO CC(C)[NH+]=C(NCC(=O)N(C)C)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262333535 1074218910 /nfs/dbraw/zinc/21/89/10/1074218910.db2.gz VOOFPGMYPXEFNR-UHFFFAOYSA-N 1 0 382.509 -1.095 20 30 GAEDRO CN(C)C(=O)CN/C(=[NH+]/CC(=O)N(C)C)N1CCS(=O)(=O)C(C)(C)C1 ZINC000262335392 637347990 /nfs/dbraw/zinc/34/79/90/637347990.db2.gz VWLRXFMYKRYSPN-UHFFFAOYSA-N 1 0 375.495 -1.383 20 30 GAEDRO CN(C)C(=O)CN/C(=[NH+]/CC(=O)N(C)C)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262348620 1073626150 /nfs/dbraw/zinc/62/61/50/1073626150.db2.gz YJKFVNZNUFBSAZ-AWEZNQCLSA-N 1 0 396.492 -1.568 20 30 GAEDRO CN(C)C(=O)CN/C(=[NH+]/CC(=O)N(C)C)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262348622 1073626007 /nfs/dbraw/zinc/62/60/07/1073626007.db2.gz YJKFVNZNUFBSAZ-CQSZACIVSA-N 1 0 396.492 -1.568 20 30 GAEDRO C[NH+]=C(NCc1ccc(C(N)=O)o1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262376330 1074000065 /nfs/dbraw/zinc/00/00/65/1074000065.db2.gz JODIBVXZKXOHHT-UHFFFAOYSA-N 1 0 392.460 -1.070 20 30 GAEDRO CN(C)C(=O)CNC(=[NH+]C[C@@H]1CCS(=O)(=O)C1)N1CCN(C2CC2)C(=O)C1 ZINC000262399316 1073646372 /nfs/dbraw/zinc/64/63/72/1073646372.db2.gz NJUPQEVBFBWZQX-ZDUSSCGKSA-N 1 0 399.517 -1.239 20 30 GAEDRO CCN1CCN(C(NCC(=O)N(C)C)=[NH+]C[C@H]2CCS(=O)(=O)C2)CC1=O ZINC000262406364 1073647705 /nfs/dbraw/zinc/64/77/05/1073647705.db2.gz OPYXFQVPZPLCQF-CYBMUJFWSA-N 1 0 387.506 -1.381 20 30 GAEDRO CCN1CCN(C(NCC(=O)N(C)C)=[NH+]C[C@@H]2CCS(=O)(=O)C2)CC1=O ZINC000262406366 1074230626 /nfs/dbraw/zinc/23/06/26/1074230626.db2.gz OPYXFQVPZPLCQF-ZDUSSCGKSA-N 1 0 387.506 -1.381 20 30 GAEDRO C[NH+]=C(NC[C@@]1(O)CCSC1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262454751 1074232380 /nfs/dbraw/zinc/23/23/80/1074232380.db2.gz WPNHKGZTIVVAGS-KRWDZBQOSA-N 1 0 385.534 -1.094 20 30 GAEDRO C[NH+]=C(NC[C@]1(O)CCSC1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262454758 1074232487 /nfs/dbraw/zinc/23/24/87/1074232487.db2.gz WPNHKGZTIVVAGS-QGZVFWFLSA-N 1 0 385.534 -1.094 20 30 GAEDRO CCS(=O)(=O)NCCNC(=[NH+]C)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262519912 637353133 /nfs/dbraw/zinc/35/31/33/637353133.db2.gz DOHBAOAJSGIYCO-CYBMUJFWSA-N 1 0 375.495 -1.176 20 30 GAEDRO CCS(=O)(=O)NCCNC(=[NH+]C)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262519917 637352634 /nfs/dbraw/zinc/35/26/34/637352634.db2.gz DOHBAOAJSGIYCO-ZDUSSCGKSA-N 1 0 375.495 -1.176 20 30 GAEDRO C[NH+]=C(NCCNS(C)(=O)=O)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262531079 1074238094 /nfs/dbraw/zinc/23/80/94/1074238094.db2.gz IHPAISADPJGNBO-UHFFFAOYSA-N 1 0 390.510 -2.413 20 30 GAEDRO C[NH+]=C(NCCN1CCCS1(=O)=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262598486 1074254680 /nfs/dbraw/zinc/25/46/80/1074254680.db2.gz XUPBZZSUJRFUIZ-AWEZNQCLSA-N 1 0 387.506 -1.080 20 30 GAEDRO C[NH+]=C(NCCN1CCCS1(=O)=O)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262598487 1074254560 /nfs/dbraw/zinc/25/45/60/1074254560.db2.gz XUPBZZSUJRFUIZ-CQSZACIVSA-N 1 0 387.506 -1.080 20 30 GAEDRO CC[NH+]=C(NCCNS(C)(=O)=O)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262803153 1074278674 /nfs/dbraw/zinc/27/86/74/1074278674.db2.gz RPATZGVSRPZKJL-UHFFFAOYSA-N 1 0 385.494 -1.583 20 30 GAEDRO C=CCN1C(=O)C(=O)N(CC(=O)N2CCCC[C@@H]2CNC(=O)CC[NH3+])C1=O ZINC000262830345 1074663844 /nfs/dbraw/zinc/66/38/44/1074663844.db2.gz UYKNESMVZSIIMH-GFCCVEGCSA-N 1 0 379.417 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CN(C)C(=O)[C@@H]1CCC[N@@H+]1CCCNC(=O)C(=O)N1CC[C@@](O)(CC#N)C1 ZINC001118153175 1073724809 /nfs/dbraw/zinc/72/48/09/1073724809.db2.gz UAPGTMMRRXVUOS-KSSFIOAISA-N 1 0 379.461 -1.078 20 30 GAEDRO CN(C)C(=O)[C@H]1CCC[N@@H+]1CCCNC(=O)C(=O)N1CC[C@](O)(CC#N)C1 ZINC001118153176 1073724947 /nfs/dbraw/zinc/72/49/47/1073724947.db2.gz UAPGTMMRRXVUOS-RDTXWAMCSA-N 1 0 379.461 -1.078 20 30 GAEDRO C[NH+]1CCC(CNC(=O)C(=O)N2CC[C@@](O)(CC#N)C2)(N2CCOCC2)CC1 ZINC001118161763 1073725868 /nfs/dbraw/zinc/72/58/68/1073725868.db2.gz DGUJIULXBFOQJC-IBGZPJMESA-N 1 0 393.488 -1.224 20 30 GAEDRO C[NH+]1CCC(CNC(=O)C(=O)N2CC[C@](O)(CC#N)C2)(N2CCOCC2)CC1 ZINC001118161764 1073725811 /nfs/dbraw/zinc/72/58/11/1073725811.db2.gz DGUJIULXBFOQJC-LJQANCHMSA-N 1 0 393.488 -1.224 20 30 GAEDRO C#CCN(C(=O)C(=O)N1CCOC2(CC[NH+](C)CC2)C1)[C@H]1CCS(=O)(=O)C1 ZINC001118184938 1073729822 /nfs/dbraw/zinc/72/98/22/1073729822.db2.gz OGJSIVZNGGVEED-HNNXBMFYSA-N 1 0 397.497 -1.042 20 30 GAEDRO C#CCN(C(=O)C(=O)N1CCOC2(CC[NH+](C)CC2)C1)[C@@H]1CCS(=O)(=O)C1 ZINC001118184939 1073729797 /nfs/dbraw/zinc/72/97/97/1073729797.db2.gz OGJSIVZNGGVEED-OAHLLOKOSA-N 1 0 397.497 -1.042 20 30 GAEDRO CC[NH+](CC)CC(=O)N1CCN(C(=O)C(=O)N2CC[C@](O)(CC#N)C2)CC1 ZINC001118248811 1073735525 /nfs/dbraw/zinc/73/55/25/1073735525.db2.gz CHUVTWGNSVRVFR-GOSISDBHSA-N 1 0 379.461 -1.124 20 30 GAEDRO CC[NH+](CC)CC(=O)N1CCN(C(=O)C(=O)N2CC[C@@](O)(CC#N)C2)CC1 ZINC001118248812 1073736008 /nfs/dbraw/zinc/73/60/08/1073736008.db2.gz CHUVTWGNSVRVFR-SFHVURJKSA-N 1 0 379.461 -1.124 20 30 GAEDRO C[NH+]=C(NCCC(=O)N[C@@H]1CCS(=O)(=O)C1)NCCN1CCOCC1 ZINC001118411466 1073755013 /nfs/dbraw/zinc/75/50/13/1073755013.db2.gz ITATZYCISPOZMH-CYBMUJFWSA-N 1 0 375.495 -1.823 20 30 GAEDRO C[NH+]=C(NCCC(=O)N[C@H]1CCS(=O)(=O)C1)NCCN1CCOCC1 ZINC001118411467 1073754944 /nfs/dbraw/zinc/75/49/44/1073754944.db2.gz ITATZYCISPOZMH-ZDUSSCGKSA-N 1 0 375.495 -1.823 20 30 GAEDRO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N(C)CCOCC[NH3+] ZINC001118962210 1073810242 /nfs/dbraw/zinc/81/02/42/1073810242.db2.gz ITCUUBSWIIAVCO-CYBMUJFWSA-N 1 0 375.433 -1.181 20 30 GAEDRO C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N(C)CCOCC[NH3+] ZINC001118962211 1073810314 /nfs/dbraw/zinc/81/03/14/1073810314.db2.gz ITCUUBSWIIAVCO-ZDUSSCGKSA-N 1 0 375.433 -1.181 20 30 GAEDRO C[NH+](C)CCN1CCN(C(=O)C(=O)N2CCN(C3CC3)[C@@H](C#N)C2)CC1=O ZINC001119012609 1073813040 /nfs/dbraw/zinc/81/30/40/1073813040.db2.gz CEUPWGFPTWAGMN-HNNXBMFYSA-N 1 0 376.461 -1.582 20 30 GAEDRO C[NH+](C)CCN1CCN(C(=O)C(=O)N2CCN(C3CC3)[C@H](C#N)C2)CC1=O ZINC001119012610 1073813191 /nfs/dbraw/zinc/81/31/91/1073813191.db2.gz CEUPWGFPTWAGMN-OAHLLOKOSA-N 1 0 376.461 -1.582 20 30 GAEDRO CN(C)C(=O)CN1CCC(NC(=O)C(=O)N2CCN(C3CC3)[C@@H](C#N)C2)CC1 ZINC001119071742 1073815516 /nfs/dbraw/zinc/81/55/16/1073815516.db2.gz WWZZGPOYNQBSLG-INIZCTEOSA-N 1 0 390.488 -1.146 20 30 GAEDRO CN(C)C(=O)CN1CCC(NC(=O)C(=O)N2CCN(C3CC3)[C@H](C#N)C2)CC1 ZINC001119071743 1073815799 /nfs/dbraw/zinc/81/57/99/1073815799.db2.gz WWZZGPOYNQBSLG-MRXNPFEDSA-N 1 0 390.488 -1.146 20 30 GAEDRO N#C[C@@H]1CN(C(=O)C(=O)NCCC[N@H+]2CCC[C@@H](C(N)=O)C2)CCN1C1CC1 ZINC001119134597 1073818878 /nfs/dbraw/zinc/81/88/78/1073818878.db2.gz QVPKTNUHYUSZQO-GDBMZVCRSA-N 1 0 390.488 -1.111 20 30 GAEDRO N#C[C@@H]1CN(C(=O)C(=O)NCCC[N@H+]2CCC[C@H](C(N)=O)C2)CCN1C1CC1 ZINC001119134598 1073818935 /nfs/dbraw/zinc/81/89/35/1073818935.db2.gz QVPKTNUHYUSZQO-GOEBONIOSA-N 1 0 390.488 -1.111 20 30 GAEDRO N#C[C@H]1CN(C(=O)C(=O)NCCC[N@H+]2CCC[C@H](C(N)=O)C2)CCN1C1CC1 ZINC001119134599 1073818748 /nfs/dbraw/zinc/81/87/48/1073818748.db2.gz QVPKTNUHYUSZQO-HOCLYGCPSA-N 1 0 390.488 -1.111 20 30 GAEDRO N#C[C@H]1CN(C(=O)C(=O)NCCC[N@H+]2CCC[C@@H](C(N)=O)C2)CCN1C1CC1 ZINC001119134600 1073818726 /nfs/dbraw/zinc/81/87/26/1073818726.db2.gz QVPKTNUHYUSZQO-ZBFHGGJFSA-N 1 0 390.488 -1.111 20 30 GAEDRO C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CCC[N@H+]2CCOC)CC1 ZINC001120025882 1073831405 /nfs/dbraw/zinc/83/14/05/1073831405.db2.gz VGODQBKBGLETJP-HNNXBMFYSA-N 1 0 387.506 -1.108 20 30 GAEDRO C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CCC[N@H+]2CCOC)CC1 ZINC001120025883 1073831495 /nfs/dbraw/zinc/83/14/95/1073831495.db2.gz VGODQBKBGLETJP-OAHLLOKOSA-N 1 0 387.506 -1.108 20 30 GAEDRO C[C@@]1(C#N)CN(C(=O)C(=O)N2CCN(C(=O)C[NH+]3CCCC3)CC2)CCO1 ZINC001120437821 1073837882 /nfs/dbraw/zinc/83/78/82/1073837882.db2.gz BLCQYPGLWBBXLS-GOSISDBHSA-N 1 0 377.445 -1.106 20 30 GAEDRO C[C@]1(C#N)CN(C(=O)C(=O)N2CCN(C(=O)C[NH+]3CCCC3)CC2)CCO1 ZINC001120437822 1073837779 /nfs/dbraw/zinc/83/77/79/1073837779.db2.gz BLCQYPGLWBBXLS-SFHVURJKSA-N 1 0 377.445 -1.106 20 30 GAEDRO C#CCN(C(=O)C(=O)N(C)C[C@H](O)CN1CCOCC1)C1CC[NH+](C)CC1 ZINC001120499673 1073839621 /nfs/dbraw/zinc/83/96/21/1073839621.db2.gz DGHIXIANZJMEGH-KRWDZBQOSA-N 1 0 380.489 -1.306 20 30 GAEDRO C#CCN(C(=O)C(=O)N(C)C[C@@H](O)CN1CCOCC1)C1CC[NH+](C)CC1 ZINC001120499674 1073839602 /nfs/dbraw/zinc/83/96/02/1073839602.db2.gz DGHIXIANZJMEGH-QGZVFWFLSA-N 1 0 380.489 -1.306 20 30 GAEDRO C#CCN(C(=O)C(=O)N1CCN2[C@@H](CNS2(=O)=O)C1)C1CC[NH+](C)CC1 ZINC001120500145 1073839764 /nfs/dbraw/zinc/83/97/64/1073839764.db2.gz LNCPBLFAHMQWFI-AWEZNQCLSA-N 1 0 383.474 -2.097 20 30 GAEDRO C#CCN(C(=O)C(=O)N1CCN2[C@H](CNS2(=O)=O)C1)C1CC[NH+](C)CC1 ZINC001120500146 1073839737 /nfs/dbraw/zinc/83/97/37/1073839737.db2.gz LNCPBLFAHMQWFI-CQSZACIVSA-N 1 0 383.474 -2.097 20 30 GAEDRO C#CC[NH+]1CCC(c2nnc(N3CCN4[C@@H](CNS4(=O)=O)C3)n2C)CC1 ZINC001121421843 1073842429 /nfs/dbraw/zinc/84/24/29/1073842429.db2.gz BKMUMHOZTBHCMW-AWEZNQCLSA-N 1 0 379.490 -1.034 20 30 GAEDRO C#CC[NH+]1CCC(c2nnc(N3CCN4[C@H](CNS4(=O)=O)C3)n2C)CC1 ZINC001121421846 1073842388 /nfs/dbraw/zinc/84/23/88/1073842388.db2.gz BKMUMHOZTBHCMW-CQSZACIVSA-N 1 0 379.490 -1.034 20 30 GAEDRO CC[C@@H]1[C@@H](C(=O)N[C@@H]2CN(CC(=O)NCC#N)C[C@@H]2n2ccnn2)CC[N@@H+]1C ZINC001129004255 1074865442 /nfs/dbraw/zinc/86/54/42/1074865442.db2.gz NRPPUGRLMRTHQF-JJXSEGSLSA-N 1 0 388.476 -1.010 20 30 GAEDRO C[C@H]1CC(=O)N[C@@H](C(=O)N2C[C@@H]([NH2+]CC(=O)NCC#N)[C@@H](n3ccnn3)C2)C1 ZINC001129849962 1075020484 /nfs/dbraw/zinc/02/04/84/1075020484.db2.gz FSICPIWEFZUHAE-SYQHCUMBSA-N 1 0 388.432 -1.826 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2C[C@@H](C)CC(=O)N2)C[C@@H]1n1ccnn1 ZINC001129850403 1075020544 /nfs/dbraw/zinc/02/05/44/1075020544.db2.gz YGAKSBXWDSDREL-TUVASFSCSA-N 1 0 387.444 -1.716 20 30 GAEDRO C=CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2C[C@@H](C)CC(=O)N2)C[C@@H]1n1ccnn1 ZINC001129850415 1075020561 /nfs/dbraw/zinc/02/05/61/1075020561.db2.gz YSXYATDKZWXTOQ-TUVASFSCSA-N 1 0 389.460 -1.164 20 30 GAEDRO C=C[C@@H]1OCCC[C@H]1C(=O)N1C[C@@H]([NH2+]CC(=O)NC(N)=O)[C@@H](n2ccnn2)C1 ZINC001129855617 1075020969 /nfs/dbraw/zinc/02/09/69/1075020969.db2.gz PEAMAICUPPCMTH-MQYQWHSLSA-N 1 0 391.432 -1.204 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2c[nH]cn2)C[C@@H]1n1ccnn1 ZINC001129897801 1075021370 /nfs/dbraw/zinc/02/13/70/1075021370.db2.gz ICYCQZVTOUPGLS-XOUADPBQSA-N 1 0 382.428 -1.104 20 30 GAEDRO C[C@@H]1OCCO[C@@H]1C(=O)N1C[C@@H]([NH2+]CC(=O)NCC#N)[C@@H](n2ccnn2)C1 ZINC001129897803 1075021523 /nfs/dbraw/zinc/02/15/23/1075021523.db2.gz IFBWHPLDPKZOHQ-XFMPKHEZSA-N 1 0 377.405 -1.937 20 30 GAEDRO N#CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2c[nH]cn2)C[C@@H]1n1ccnn1 ZINC001129898113 1075021673 /nfs/dbraw/zinc/02/16/73/1075021673.db2.gz MTHVMUJUGQHJTL-GBOPCIDUSA-N 1 0 383.416 -1.214 20 30 GAEDRO C=CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2OCCO[C@H]2C)C[C@@H]1n1ccnn1 ZINC001129898194 1075021713 /nfs/dbraw/zinc/02/17/13/1075021713.db2.gz PTFLNVHRFRYNBS-FQLMCAECSA-N 1 0 378.433 -1.274 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2OCCO[C@H]2C)C[C@@H]1n1ccnn1 ZINC001129898437 1075021749 /nfs/dbraw/zinc/02/17/49/1075021749.db2.gz VWUSATWLVQFFMH-FQLMCAECSA-N 1 0 376.417 -1.827 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2CN(C)C[C@@H](C)O2)C[C@@H]1n1ccnn1 ZINC001129912406 1075021475 /nfs/dbraw/zinc/02/14/75/1075021475.db2.gz DCYSTCGORJSNHL-LVQVYYBASA-N 1 0 389.460 -1.912 20 30 GAEDRO COCC#CC[NH2+][C@@H]1CN(C(=O)[C@H]2CN(C)C[C@@H](C)O2)C[C@@H]1n1ccnn1 ZINC001129912422 1075021333 /nfs/dbraw/zinc/02/13/33/1075021333.db2.gz FFDWGWDUVAEUEM-WCXIOVBPSA-N 1 0 376.461 -1.012 20 30 GAEDRO C=CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2CN(C)C[C@@H](C)O2)C[C@@H]1n1ccnn1 ZINC001129912430 1075021452 /nfs/dbraw/zinc/02/14/52/1075021452.db2.gz FRAZHWQCHSQYSF-LVQVYYBASA-N 1 0 391.476 -1.359 20 30 GAEDRO C[C@@H]1CN(C)C[C@H](C(=O)N2C[C@@H]([NH2+]CC(=O)NCC#N)[C@@H](n3ccnn3)C2)O1 ZINC001129912730 1075021352 /nfs/dbraw/zinc/02/13/52/1075021352.db2.gz XMDAOSHMXSHWCN-APIJFGDWSA-N 1 0 390.448 -2.022 20 30 GAEDRO N#CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)C[C@@H]1n1ccnn1 ZINC001129937657 1075021728 /nfs/dbraw/zinc/02/17/28/1075021728.db2.gz DAZRUCMZMAJIFB-MFAUZPSPSA-N 1 0 385.428 -1.317 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)C[C@@H]1n1ccnn1 ZINC001129938075 1075021739 /nfs/dbraw/zinc/02/17/39/1075021739.db2.gz LPGPSOJJHMKHNN-FTBKSCEHSA-N 1 0 384.440 -1.208 20 30 GAEDRO N#CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)C[C@@H]1n1ccnn1 ZINC001130007259 1075022563 /nfs/dbraw/zinc/02/25/63/1075022563.db2.gz GNYPGWLYICAVEY-MROQNXINSA-N 1 0 390.404 -2.708 20 30 GAEDRO COCC#CC[NH2+][C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)C[C@@H]1n1ccnn1 ZINC001130007565 1075022945 /nfs/dbraw/zinc/02/29/45/1075022945.db2.gz KXBJMONPNLVCGQ-CBBWQLFWSA-N 1 0 376.417 -1.698 20 30 GAEDRO C=CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)C[C@@H]1n1ccnn1 ZINC001130007668 1075023030 /nfs/dbraw/zinc/02/30/30/1075023030.db2.gz PXZNMFMCTSCOQO-ZOBORPQBSA-N 1 0 391.432 -2.045 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)C[C@@H]1n1ccnn1 ZINC001130007683 1075023009 /nfs/dbraw/zinc/02/30/09/1075023009.db2.gz QRXSDRJMMXVVTQ-ZOBORPQBSA-N 1 0 389.416 -2.598 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)C[C@@H]1n1ccnn1 ZINC001130009205 1075023467 /nfs/dbraw/zinc/02/34/67/1075023467.db2.gz BPGFJDTUKKKJCW-BARDWOONSA-N 1 0 387.444 -1.729 20 30 GAEDRO C=CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)C[C@@H]1n1ccnn1 ZINC001130009212 1075023251 /nfs/dbraw/zinc/02/32/51/1075023251.db2.gz BYVVWEXKDNYLDZ-BARDWOONSA-N 1 0 389.460 -1.177 20 30 GAEDRO C=CCOCC[NH2+][C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)C[C@@H]1n1ccnn1 ZINC001130009231 1075023407 /nfs/dbraw/zinc/02/34/07/1075023407.db2.gz DFSKLIVPGBQJRL-CBBWQLFWSA-N 1 0 378.433 -1.145 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2C[C@H]2C(=O)N(C)C)C[C@@H]1n1ccnn1 ZINC001130009277 1075023307 /nfs/dbraw/zinc/02/33/07/1075023307.db2.gz GNYAELXGYNWFGY-BARDWOONSA-N 1 0 387.444 -1.907 20 30 GAEDRO C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@@H]([NH2+]CC(=O)NC(=O)NC)[C@@H](n2ccnn2)C1 ZINC001130009492 1075023359 /nfs/dbraw/zinc/02/33/59/1075023359.db2.gz RLGOPVXZTAARNC-MQYQWHSLSA-N 1 0 391.432 -1.334 20 30 GAEDRO N#CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)C[C@@H]1n1ccnn1 ZINC001130009538 1075023317 /nfs/dbraw/zinc/02/33/17/1075023317.db2.gz UXPPHTVIBAPPFB-RQJABVFESA-N 1 0 388.432 -1.839 20 30 GAEDRO C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@@H]([NH2+]CC(=O)NC(N)=O)[C@@H](n2ccnn2)C1 ZINC001130009625 1075023387 /nfs/dbraw/zinc/02/33/87/1075023387.db2.gz YEDNAKZGZYHLLJ-NDBYEHHHSA-N 1 0 377.405 -1.594 20 30 GAEDRO CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)N1C[C@@H]([NH2+]CC(=O)NCC#N)[C@@H](n2ccnn2)C1 ZINC001130014460 1075022277 /nfs/dbraw/zinc/02/22/77/1075022277.db2.gz NPQQLLBQBILSEH-RQJABVFESA-N 1 0 388.432 -2.016 20 30 GAEDRO C=CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2C[C@H]2C(=O)N(C)C)C[C@@H]1n1ccnn1 ZINC001130014635 1075022618 /nfs/dbraw/zinc/02/26/18/1075022618.db2.gz WSRXMDJFNMPLMM-BARDWOONSA-N 1 0 389.460 -1.354 20 30 GAEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1C[C@@H]([NH2+]CC(=O)NC(N)=O)[C@@H](n2ccnn2)C1 ZINC001130038259 1075023802 /nfs/dbraw/zinc/02/38/02/1075023802.db2.gz VDTBWOUALWAPDU-XFMPKHEZSA-N 1 0 391.432 -1.204 20 30 GAEDRO C#CCC[NH2+]C[C@@H]1OCC[C@@H]1c1nnc(CNC(=O)[C@H]2CC[C@@H](C(N)=O)O2)[nH]1 ZINC001130237781 1075024998 /nfs/dbraw/zinc/02/49/98/1075024998.db2.gz DMUKIOMLJNLUHQ-FQUUOJAGSA-N 1 0 390.444 -1.061 20 30 GAEDRO C=C[C@@H]1OCC[C@H]1C(=O)NCc1nc([C@H]2CCO[C@H]2C[NH2+]CC(N)=O)n[nH]1 ZINC001130237799 1075024917 /nfs/dbraw/zinc/02/49/17/1075024917.db2.gz FATOBCJXHREAGO-RNJOBUHISA-N 1 0 378.433 -1.041 20 30 GAEDRO CC#CC[NH2+]C[C@@H]1OCC[C@@H]1c1n[nH]c(CNC(=O)[C@H]2CC[C@@H](C(N)=O)O2)n1 ZINC001130237941 1075024945 /nfs/dbraw/zinc/02/49/45/1075024945.db2.gz KWYDNMWJIVSBIB-FQUUOJAGSA-N 1 0 390.444 -1.061 20 30 GAEDRO C#CC[NH2+]C[C@@H]1OCC[C@@H]1c1n[nH]c(CNC(=O)[C@H]2CC[C@@H](C(N)=O)O2)n1 ZINC001130237948 1075024928 /nfs/dbraw/zinc/02/49/28/1075024928.db2.gz LLZPYTCDHBTXDY-RVMXOQNASA-N 1 0 376.417 -1.451 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2OCCO[C@H]2C)C[C@H]1c1cn(C)cn1 ZINC001130610326 1075026078 /nfs/dbraw/zinc/02/60/78/1075026078.db2.gz IUFGVQHTCIIKAH-KMCQBPLKSA-N 1 0 389.456 -1.143 20 30 GAEDRO C[C@@H]1OCCO[C@@H]1C(=O)N1C[C@@H](c2cn(C)cn2)[C@H]([NH2+]CC(=O)NCC#N)C1 ZINC001130610355 1075026121 /nfs/dbraw/zinc/02/61/21/1075026121.db2.gz KCHMJSBWVOSORA-LBEHMCEESA-N 1 0 390.444 -1.252 20 30 GAEDRO COCC#CC[NH2+][C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)C[C@H]1c1cn(C)cn1 ZINC001130672747 1075026556 /nfs/dbraw/zinc/02/65/56/1075026556.db2.gz XWVLVFKRCTWXKX-PQEBFOHHSA-N 1 0 389.456 -1.013 20 30 GAEDRO C#CC[NH2+]C[C@@H]1CC[C@H](c2n[nH]c(CNC(=O)[C@H]3CC[C@@H](C(N)=O)O3)n2)O1 ZINC001130808991 1075027951 /nfs/dbraw/zinc/02/79/51/1075027951.db2.gz BAZLGLLSDSROBR-WUHRBBMRSA-N 1 0 376.417 -1.103 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2OCCO[C@H]2C)C[C@H]1c1cncn1C ZINC001131010315 1075029288 /nfs/dbraw/zinc/02/92/88/1075029288.db2.gz JBHHAYSVKOPRMF-BORJPKMPSA-N 1 0 389.456 -1.143 20 30 GAEDRO C[C@@H]1OCCO[C@@H]1C(=O)N1C[C@@H](c2cncn2C)[C@H]([NH2+]CC(=O)NCC#N)C1 ZINC001131010640 1075029267 /nfs/dbraw/zinc/02/92/67/1075029267.db2.gz WQTDIJYKZVYBGT-CFAJVAMVSA-N 1 0 390.444 -1.252 20 30 GAEDRO COCC#CC[NH2+][C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)C[C@H]1c1cncn1C ZINC001131070094 1075029562 /nfs/dbraw/zinc/02/95/62/1075029562.db2.gz FOKVFPZPHLONEH-TXCZRRACSA-N 1 0 389.456 -1.013 20 30 GAEDRO N#CCNC(=O)C[NH2+][C@@H]1CCO[C@H]1C1CCN(C(=O)[C@H]2C[C@H]2C(N)=O)CC1 ZINC001131564134 1075032629 /nfs/dbraw/zinc/03/26/29/1075032629.db2.gz CNCFFUKFHHLTEJ-CTASWTNQSA-N 1 0 377.445 -1.267 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@@H]1CCO[C@H]1C1CCN(C(=O)[C@H]2C[C@H]2C(N)=O)CC1 ZINC001131567167 1075032784 /nfs/dbraw/zinc/03/27/84/1075032784.db2.gz CFZSIPFOXPKKDH-DLTWYDFYSA-N 1 0 376.457 -1.157 20 30 GAEDRO N#CC1(C(=O)n2c3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)nc2N)CC1 ZINC001143183345 1073894150 /nfs/dbraw/zinc/89/41/50/1073894150.db2.gz WOEOTPQATSNMLV-GRIPGOBMSA-N 1 0 375.345 -2.303 20 30 GAEDRO CC(C)(C#N)C(=O)n1c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)nc1N ZINC001143403945 1073571324 /nfs/dbraw/zinc/57/13/24/1073571324.db2.gz URJGBICNXKKXCM-GRIPGOBMSA-N 1 0 377.361 -2.057 20 30 GAEDRO C#CC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001143913210 1075054342 /nfs/dbraw/zinc/05/43/42/1075054342.db2.gz XPRRIYUQYPXGRI-DZKIICNBSA-N 1 0 393.488 -1.150 20 30 GAEDRO C=CC[C@H](C)C(=O)n1c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)nc1N ZINC001144026415 1075054694 /nfs/dbraw/zinc/05/46/94/1075054694.db2.gz HOPZJWZPHJLTSC-IEUWZBGXSA-N 1 0 378.389 -1.395 20 30 GAEDRO C=CC[C@@H](C)C(=O)n1c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)nc1N ZINC001144026416 1075054682 /nfs/dbraw/zinc/05/46/82/1075054682.db2.gz HOPZJWZPHJLTSC-PHFBBPMTSA-N 1 0 378.389 -1.395 20 30 GAEDRO C=CCC(C)(C)C(=O)n1c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)nc1N ZINC001144076708 1075054581 /nfs/dbraw/zinc/05/45/81/1075054581.db2.gz KLYYYAPLKBUQCJ-RSVSFAPFSA-N 1 0 392.416 -1.004 20 30 GAEDRO C[C@@H]1O[C@@H](OCCNC(=O)[C@@H]([NH3+])Cc2ccccc2C#N)[C@@H](O)[C@H](O)[C@@H]1O ZINC001157421807 1073924890 /nfs/dbraw/zinc/92/48/90/1073924890.db2.gz BDNAHIDMFHIYBZ-VTJRLQQZSA-N 1 0 379.413 -1.612 20 30 GAEDRO N#CCCN(Cc1cccnc1)C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+] ZINC001157720553 1073927208 /nfs/dbraw/zinc/92/72/08/1073927208.db2.gz LSIRIMSGAWEEGX-UHFFFAOYSA-N 1 0 389.416 -2.369 20 30 GAEDRO N#Cc1ccc2c(c1)CCN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C2 ZINC001157936761 1073929167 /nfs/dbraw/zinc/92/91/67/1073929167.db2.gz JOCBYTWFKHMLDU-UHFFFAOYSA-N 1 0 386.412 -2.250 20 30 GAEDRO CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)N1CCNC[C@H]1C#N ZINC001157982346 1073929049 /nfs/dbraw/zinc/92/90/49/1073929049.db2.gz MQSWMVLPOJXXLO-ILXRZTDVSA-N 1 0 378.477 -1.291 20 30 GAEDRO CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)N1CCNC[C@@H]1C#N ZINC001157982348 1073929006 /nfs/dbraw/zinc/92/90/06/1073929006.db2.gz MQSWMVLPOJXXLO-KKUMJFAQSA-N 1 0 378.477 -1.291 20 30 GAEDRO N#CCCN1CCN(C(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)CC1 ZINC001160484432 1073973820 /nfs/dbraw/zinc/97/38/20/1073973820.db2.gz ZNRJFEDRCPMWSG-IRXDYDNUSA-N 1 0 389.456 -1.203 20 30 GAEDRO C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)N1CCCN(c2ccc(C#N)cn2)CC1 ZINC001160603230 1073975553 /nfs/dbraw/zinc/97/55/53/1073975553.db2.gz PIQNUOSGWPXVHH-JSGCOSHPSA-N 1 0 387.444 -1.301 20 30 GAEDRO CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)N1CCN[C@H](C#N)C1 ZINC001160652771 1073977237 /nfs/dbraw/zinc/97/72/37/1073977237.db2.gz LCZWYQHYYUSAAZ-ILXRZTDVSA-N 1 0 378.477 -1.291 20 30 GAEDRO N#CC[C@H](N)C(=O)N1CCN([C@@H]2C[NH2+][C@H](C(=O)N3CCC(F)(F)C3)C2)CC1 ZINC001161119286 1073985273 /nfs/dbraw/zinc/98/52/73/1073985273.db2.gz PFBPNAZRUQZKGK-IHRRRGAJSA-N 1 0 384.431 -1.030 20 30 GAEDRO COC(=O)C1(C#N)CCN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])CC1 ZINC001161486795 1073990773 /nfs/dbraw/zinc/99/07/73/1073990773.db2.gz BATLXUOLFUUYHN-UHFFFAOYSA-N 1 0 396.404 -3.401 20 30 GAEDRO COC(=O)C1(C#N)CCN(C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C[NH3+])CC1 ZINC001161492774 1073990751 /nfs/dbraw/zinc/99/07/51/1073990751.db2.gz WXRIEUGMCZFDPC-STQMWFEESA-N 1 0 393.444 -1.254 20 30 GAEDRO COc1nc(-n2cncc2C[C@H]([NH3+])C(=O)N2CCC[C@H]2C(N)=O)ncc1C#N ZINC001162842158 1074003233 /nfs/dbraw/zinc/00/32/33/1074003233.db2.gz BTZYVKQLNJLYQJ-STQMWFEESA-N 1 0 384.400 -1.111 20 30 GAEDRO COc1cccc(C(=O)N2CCC([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC2)c1 ZINC001167850049 1073946980 /nfs/dbraw/zinc/94/69/80/1073946980.db2.gz PUNCYMKKFKXZKH-BSDSXHPESA-N 1 0 396.440 -1.468 20 30 GAEDRO O=C[C@H]([NH2+][C@@H]1CCCN(C(=O)c2ccccc2)CC1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001171870741 1075091795 /nfs/dbraw/zinc/09/17/95/1075091795.db2.gz UNWADGYVEIFYHF-CWQOZTLDSA-N 1 0 380.441 -1.087 20 30 GAEDRO O=C[C@H]([NH2+][C@H]1CCCN(C(=O)c2ccccc2)CC1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001171870742 1075091935 /nfs/dbraw/zinc/09/19/35/1075091935.db2.gz UNWADGYVEIFYHF-QXDIGNSFSA-N 1 0 380.441 -1.087 20 30 GAEDRO CC(C)(C)OC(=O)N1CC[C@@H]([NH2+]CC(=O)NCC(=O)NCC(N)=O)C[C@H]1C#N ZINC001172977396 1075093364 /nfs/dbraw/zinc/09/33/64/1075093364.db2.gz CBDYLZSVTOFKRS-NEPJUHHUSA-N 1 0 396.448 -1.415 20 30 GAEDRO CC(C)(C)OC(=O)N1CC[C@H]([NH2+]CC(=O)NCC(=O)NCC(N)=O)C[C@H]1C#N ZINC001172977407 1075093836 /nfs/dbraw/zinc/09/38/36/1075093836.db2.gz CBDYLZSVTOFKRS-RYUDHWBXSA-N 1 0 396.448 -1.415 20 30 GAEDRO CC(C)(C)OC(=O)N1CC[C@@H]([NH2+][C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)C[C@H]1C#N ZINC001172983598 1075093828 /nfs/dbraw/zinc/09/38/28/1075093828.db2.gz JRBHIOYBMSYMRE-CCCRVJQASA-N 1 0 387.433 -1.332 20 30 GAEDRO CC(C)(C)OC(=O)N1CC[C@@H]([NH2+][C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)C[C@H]1C#N ZINC001172983612 1075093818 /nfs/dbraw/zinc/09/38/18/1075093818.db2.gz JRBHIOYBMSYMRE-CVEQBJKISA-N 1 0 387.433 -1.332 20 30 GAEDRO CC(C)(C)OC(=O)N1CC[C@H]([NH2+][C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)C[C@H]1C#N ZINC001172983615 1075093885 /nfs/dbraw/zinc/09/38/85/1075093885.db2.gz JRBHIOYBMSYMRE-DYODPBKOSA-N 1 0 387.433 -1.332 20 30 GAEDRO CC(C)(C)OC(=O)N1CC[C@H]([NH2+][C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)C[C@H]1C#N ZINC001172983618 1075093930 /nfs/dbraw/zinc/09/39/30/1075093930.db2.gz JRBHIOYBMSYMRE-PHVIDMSXSA-N 1 0 387.433 -1.332 20 30 GAEDRO O=C[C@H]([NH2+]C1CCN(C(=O)c2ccc(F)cc2)CC1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001172995293 1075093898 /nfs/dbraw/zinc/09/38/98/1075093898.db2.gz KCNGKWGMUNEVEP-YLFCFFPRSA-N 1 0 384.404 -1.338 20 30 GAEDRO COc1ccc(C(=O)N2CCC([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC2)cc1 ZINC001173400565 1075094157 /nfs/dbraw/zinc/09/41/57/1075094157.db2.gz KFSFYPWBZCRLFA-BSDSXHPESA-N 1 0 396.440 -1.468 20 30 GAEDRO N#Cc1ccc(C(=O)N2CCC([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC2)cc1 ZINC001173425805 1075094224 /nfs/dbraw/zinc/09/42/24/1075094224.db2.gz JJKXEFCSRQIVFV-BSDSXHPESA-N 1 0 391.424 -1.605 20 30 GAEDRO N#Cc1ccc(C(=O)N2CCC([NH2+][C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O)CC2)cc1 ZINC001173427540 1075094141 /nfs/dbraw/zinc/09/41/41/1075094141.db2.gz ZCRQRHNKROMVHF-VDCDIQELSA-N 1 0 391.424 -1.448 20 30 GAEDRO N#Cc1ccc(C(=O)N2CCC([NH2+][C@H]3[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)CC2)cc1 ZINC001173427541 1075094611 /nfs/dbraw/zinc/09/46/11/1075094611.db2.gz ZCRQRHNKROMVHF-VYIWNADRSA-N 1 0 391.424 -1.448 20 30 GAEDRO CCOC(=O)CO/N=C(\C(=O)NCCN(CC[NH3+])N(O)N=O)c1cc[nH]n1 ZINC001177267006 1075309936 /nfs/dbraw/zinc/30/99/36/1075309936.db2.gz QWSSUAKTKFBNTN-PDGQHHTCSA-N 1 0 386.369 -1.642 20 30 GAEDRO C=CCSCC(=O)n1c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)nc1N ZINC001180561192 1075325318 /nfs/dbraw/zinc/32/53/18/1075325318.db2.gz YEUFLRNUYYDNJE-NKNIEXMISA-N 1 0 396.429 -1.688 20 30 GAEDRO C#CC(C)(C)C(=O)n1c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)nc1N ZINC001182638880 1075337755 /nfs/dbraw/zinc/33/77/55/1075337755.db2.gz OPRLGSNXPHLJIF-ISDYYCSASA-N 1 0 376.373 -1.947 20 30 GAEDRO C=C(C[NH+]1CCCC1)C(=O)N[C@H]1[C@H](n2ccc(N)nc2=O)O[C@H](CO)[C@H]1O ZINC001183086581 1075340873 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1075423517 /nfs/dbraw/zinc/42/35/17/1075423517.db2.gz WSWNKPOKCGINIK-UIBIWLFHSA-N 1 0 379.457 -1.006 20 30 GAEDRO C#CCNC(=O)C[NH+]1CCC2(CN(C(=O)[C@H]3C[C@H]3C(N)=O)[C@@H]3COC[C@@H]32)CC1 ZINC001205511078 1074006957 /nfs/dbraw/zinc/00/69/57/1074006957.db2.gz VXSARAQLRFAPDZ-FXUDXRNXSA-N 1 0 388.468 -1.203 20 30 GAEDRO C[NH+]1CCC(CNS(=O)(=O)N2CCO[C@@H](C#N)C2)(N2CCOCC2)CC1 ZINC001212158017 1074514158 /nfs/dbraw/zinc/51/41/58/1074514158.db2.gz IHWSZNHXDVNEKX-HNNXBMFYSA-N 1 0 387.506 -1.158 20 30 GAEDRO C[NH+]1CCC(CNS(=O)(=O)N2CCO[C@H](C#N)C2)(N2CCOCC2)CC1 ZINC001212158018 1074514025 /nfs/dbraw/zinc/51/40/25/1074514025.db2.gz IHWSZNHXDVNEKX-OAHLLOKOSA-N 1 0 387.506 -1.158 20 30 GAEDRO C[C@@H]1CN(C(=O)[C@@H]2CC[C@H](CN3CCOCC3)O2)C[C@H]1[NH2+]CC(=O)NCC#N ZINC001215198597 1074017398 /nfs/dbraw/zinc/01/73/98/1074017398.db2.gz IFPOLAKHWRMUQV-VQHPVUNQSA-N 1 0 393.488 -1.058 20 30 GAEDRO C=CCNC(=O)NC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)C[C@H]1C ZINC001215527447 1074017386 /nfs/dbraw/zinc/01/73/86/1074017386.db2.gz BBYCTKPZESDHOR-FVCCEPFGSA-N 1 0 381.433 -1.532 20 30 GAEDRO N#Cc1cc2cccnc2nc1NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+] ZINC001218544486 1074020801 /nfs/dbraw/zinc/02/08/01/1074020801.db2.gz UFFWDUQBHMZDDF-UHFFFAOYSA-N 1 0 398.383 -2.253 20 30 GAEDRO N#Cc1c(NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])sc2c1CCC2 ZINC001218547647 1074020876 /nfs/dbraw/zinc/02/08/76/1074020876.db2.gz KFJJBKSUYZCXBN-UHFFFAOYSA-N 1 0 392.441 -1.646 20 30 GAEDRO CC(C)(C)n1cc(C#N)cc1NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+] ZINC001218559705 1074020954 /nfs/dbraw/zinc/02/09/54/1074020954.db2.gz UMTDEVSBPHNVIO-UHFFFAOYSA-N 1 0 391.432 -1.639 20 30 GAEDRO CC(C)(C#N)c1ccc(NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])cn1 ZINC001218582307 1074021303 /nfs/dbraw/zinc/02/13/03/1074021303.db2.gz WBUUAUQLQABYIE-UHFFFAOYSA-N 1 0 389.416 -1.871 20 30 GAEDRO C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])C(=O)Nc1nc(C#N)c(C#N)nc1N ZINC001218594773 1074021526 /nfs/dbraw/zinc/02/15/26/1074021526.db2.gz IUDMDTUFLHJXTE-KWQFWETISA-N 1 0 385.388 -1.805 20 30 GAEDRO CC(C)(C)OC[C@H]([NH3+])C(=O)NCC(=O)n1c(N)c(C#N)c(N)nc1=NC1CC1 ZINC001218597011 1074021232 /nfs/dbraw/zinc/02/12/32/1074021232.db2.gz IONCUMXZBDPMLB-NSHDSACASA-N 1 0 390.448 -1.119 20 30 GAEDRO C[C@H]([NH3+])C(=O)N1[C@H](C(=O)n2c(N)c(C#N)c(N)nc2=NC2CC2)COC1(C)C ZINC001218597296 1074021323 /nfs/dbraw/zinc/02/13/23/1074021323.db2.gz LOTRGTCMSPILFG-KWQFWETISA-N 1 0 388.432 -1.067 20 30 GAEDRO N#Cc1oc2ccccc2c1NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+] ZINC001218628105 1074022985 /nfs/dbraw/zinc/02/29/85/1074022985.db2.gz JQABNYFIQMGKIJ-UHFFFAOYSA-N 1 0 386.368 -1.450 20 30 GAEDRO N#Cc1c(F)ccc(NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])c1F ZINC001218912529 1074029872 /nfs/dbraw/zinc/02/98/72/1074029872.db2.gz COMGZHGFLQXMJA-UHFFFAOYSA-N 1 0 382.327 -1.918 20 30 GAEDRO COc1cccc(NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])c1C#N ZINC001218977649 1074030473 /nfs/dbraw/zinc/03/04/73/1074030473.db2.gz FXERKDNCSWIUCJ-UHFFFAOYSA-N 1 0 376.373 -2.187 20 30 GAEDRO COc1ccc(C#N)cc1NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+] ZINC001218978903 1074030438 /nfs/dbraw/zinc/03/04/38/1074030438.db2.gz GADNDBCFMRLSDT-UHFFFAOYSA-N 1 0 376.373 -2.187 20 30 GAEDRO N#Cc1cc(F)c(NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])c(Cl)c1 ZINC001218994719 1074030692 /nfs/dbraw/zinc/03/06/92/1074030692.db2.gz KPRASBPJTXMONW-UHFFFAOYSA-N 1 0 398.782 -1.403 20 30 GAEDRO COc1cc(C#N)c(F)cc1NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+] ZINC001219110850 1074030937 /nfs/dbraw/zinc/03/09/37/1074030937.db2.gz WKLNUGZOLQKVMY-UHFFFAOYSA-N 1 0 394.363 -2.048 20 30 GAEDRO Cc1cc(C#N)c(F)cc1NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+] ZINC001219112374 1074031134 /nfs/dbraw/zinc/03/11/34/1074031134.db2.gz FKPPBJGOVDGOQD-UHFFFAOYSA-N 1 0 378.364 -1.748 20 30 GAEDRO N#Cc1ccc(F)c(F)c1NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+] ZINC001219314217 1074031190 /nfs/dbraw/zinc/03/11/90/1074031190.db2.gz AGCFVWJCKPVEPX-UHFFFAOYSA-N 1 0 382.327 -1.918 20 30 GAEDRO N#Cc1ccc(NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])c2cccnc12 ZINC001219467477 1074031546 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/nfs/dbraw/zinc/03/46/41/1074034641.db2.gz HIDLWEDOZMEJBR-MNOVXSKESA-N 1 0 384.480 -2.956 20 30 GAEDRO CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)NCc2cc(=O)n3c(n2)CNCCC3)C1 ZINC001219805636 1074036109 /nfs/dbraw/zinc/03/61/09/1074036109.db2.gz BDVRUJLHXLEMQW-NEPJUHHUSA-N 1 0 385.446 -1.941 20 30 GAEDRO CC(C)(NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])c1ccc(C#N)cc1 ZINC001219989792 1074039969 /nfs/dbraw/zinc/03/99/69/1074039969.db2.gz QFQKAUYHGFMCQD-UHFFFAOYSA-N 1 0 388.428 -1.783 20 30 GAEDRO C=C(C)C(=O)OCCNC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC001220124927 1074042672 /nfs/dbraw/zinc/04/26/72/1074042672.db2.gz QFDPCFNRXGGSFW-GJZGRUSLSA-N 1 0 379.413 -1.025 20 30 GAEDRO COc1ccc(C(=NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C[NH3+])NO)nc1 ZINC001220378859 1074047563 /nfs/dbraw/zinc/04/75/63/1074047563.db2.gz HVPZZGYDMPFYLX-GWCFXTLKSA-N 1 0 392.416 -1.203 20 30 GAEDRO C=C[C@@H](CO)NC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)CF ZINC001220392408 1074048544 /nfs/dbraw/zinc/04/85/44/1074048544.db2.gz DYKVMEABFZUMPL-ASHKBJFXSA-N 1 0 388.440 -1.449 20 30 GAEDRO COC(=O)n1ncc(C#N)c1NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)C[NH3+] ZINC001220415298 1074048711 /nfs/dbraw/zinc/04/87/11/1074048711.db2.gz FUOHQTMTZMWHQX-ONGXEEELSA-N 1 0 391.388 -1.238 20 30 GAEDRO COC(=O)n1ncc(C#N)c1NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+] ZINC001220415687 1074048755 /nfs/dbraw/zinc/04/87/55/1074048755.db2.gz SXVWBHPYIISXNS-UHFFFAOYSA-N 1 0 394.348 -3.385 20 30 GAEDRO N#Cc1ccc(CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])cc1F ZINC001220449420 1074049350 /nfs/dbraw/zinc/04/93/50/1074049350.db2.gz UDCHOSCODVJWSV-UHFFFAOYSA-N 1 0 378.364 -2.379 20 30 GAEDRO CCOC(=O)[C@H](C#N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC[NH2+]1 ZINC001220498644 1074049814 /nfs/dbraw/zinc/04/98/14/1074049814.db2.gz IGVZYDJVXLGPGU-IHRRRGAJSA-N 1 0 395.460 -1.043 20 30 GAEDRO CCOC(=O)[C@@H](C#N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC[NH2+]1 ZINC001220498645 1074049647 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GAEDRO C#CCNC(=O)C[NH2+][C@@H](C)[C@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCO1 ZINC001573285767 946788037 /nfs/dbraw/zinc/78/80/37/946788037.db2.gz NBKXNANTNSSDFT-SMDDNHRTSA-N 1 0 386.416 -1.237 20 30 GAEDRO N#CCNC(=O)C[NH2+]C[C@@H]1CN(C(=O)[C@@H]2CCCN2Cc2cn[nH]n2)CCO1 ZINC001577706816 1075324680 /nfs/dbraw/zinc/32/46/80/1075324680.db2.gz VNUORYWCTMFNHS-CABCVRRESA-N 1 0 390.448 -1.774 20 30 GAEDRO N#CCNC(=O)C[NH2+]C[C@H]1CN(C(=O)[C@@H]2CCCN2Cc2cn[nH]n2)CCO1 ZINC001577706817 1075324518 /nfs/dbraw/zinc/32/45/18/1075324518.db2.gz VNUORYWCTMFNHS-GJZGRUSLSA-N 1 0 390.448 -1.774 20 30 GAEDRO N#CCNC(=O)C[NH2+]C[C@@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCCO1 ZINC001581858058 1075828303 /nfs/dbraw/zinc/82/83/03/1075828303.db2.gz OPGSJRFLGFQKFV-LLVKDONJSA-N 1 0 387.404 -1.345 20 30 GAEDRO N#CCNC(=O)C[NH2+]C[C@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCCO1 ZINC001581858059 1075828129 /nfs/dbraw/zinc/82/81/29/1075828129.db2.gz OPGSJRFLGFQKFV-NSHDSACASA-N 1 0 387.404 -1.345 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)NC[C@H](O)CNc2cnc(-c3nn[nH]n3)cn2)CC1 ZINC001588351617 1076059532 /nfs/dbraw/zinc/05/95/32/1076059532.db2.gz AYKDXGRETHWRJU-CYBMUJFWSA-N 1 0 385.432 -1.109 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)NC[C@@H](O)CNc2cnc(-c3nn[nH]n3)cn2)CC1 ZINC001588351618 1076059420 /nfs/dbraw/zinc/05/94/20/1076059420.db2.gz AYKDXGRETHWRJU-ZDUSSCGKSA-N 1 0 385.432 -1.109 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)N[C@@H]2CN(c3nccnc3-c3nn[nH]n3)C[C@H]2O)CC1 ZINC001588351622 1076059381 /nfs/dbraw/zinc/05/93/81/1076059381.db2.gz BFEJAXZILKCINR-ZIAGYGMSSA-N 1 0 397.443 -1.332 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)N[C@@H]2CN(c3cnc(-c4nn[nH]n4)cn3)C[C@@H]2O)CC1 ZINC001588351766 1076059363 /nfs/dbraw/zinc/05/93/63/1076059363.db2.gz JBPCZSONHBYSOL-CABCVRRESA-N 1 0 397.443 -1.332 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)N[C@@H]2CN(c3ccc(-c4nn[nH]n4)nn3)C[C@H]2O)CC1 ZINC001588351821 1076059487 /nfs/dbraw/zinc/05/94/87/1076059487.db2.gz MBFKHARKNHDDHC-HUUCEWRRSA-N 1 0 397.443 -1.332 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)N[C@@H]2CN(c3cncc(-c4nn[nH]n4)n3)C[C@@H]2O)CC1 ZINC001588352058 1076059950 /nfs/dbraw/zinc/05/99/50/1076059950.db2.gz RXMRSGSTHSLQQQ-CABCVRRESA-N 1 0 397.443 -1.332 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)NC[C@H](O)CNc2ccc(-c3nn[nH]n3)nn2)CC1 ZINC001588352110 1076059820 /nfs/dbraw/zinc/05/98/20/1076059820.db2.gz TVTGWIDTEXLWRS-CYBMUJFWSA-N 1 0 385.432 -1.109 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)NC[C@@H](O)CNc2ccc(-c3nn[nH]n3)nn2)CC1 ZINC001588352111 1076060050 /nfs/dbraw/zinc/06/00/50/1076060050.db2.gz TVTGWIDTEXLWRS-ZDUSSCGKSA-N 1 0 385.432 -1.109 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)NC[C@H](O)CNc2nccnc2-c2nn[nH]n2)CC1 ZINC001588352198 1076060076 /nfs/dbraw/zinc/06/00/76/1076060076.db2.gz VIAPVFHVRFOYSP-CYBMUJFWSA-N 1 0 385.432 -1.109 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)NC[C@@H](O)CNc2nccnc2-c2nn[nH]n2)CC1 ZINC001588352199 1076059714 /nfs/dbraw/zinc/05/97/14/1076059714.db2.gz VIAPVFHVRFOYSP-ZDUSSCGKSA-N 1 0 385.432 -1.109 20 30 GAEDRO C#CCNC(=O)[C@H](C)[NH2+]C[C@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCO1 ZINC001588353369 1076060191 /nfs/dbraw/zinc/06/01/91/1076060191.db2.gz PODCCFZOLLIMFK-AAEUAGOBSA-N 1 0 386.416 -1.237 20 30 GAEDRO C#CCNC(=O)[C@@H](C)[NH2+]C[C@@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCO1 ZINC001588353370 1076060318 /nfs/dbraw/zinc/06/03/18/1076060318.db2.gz PODCCFZOLLIMFK-DGCLKSJQSA-N 1 0 386.416 -1.237 20 30 GAEDRO C#CCNC(=O)[C@H](C)[NH2+]C[C@@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCO1 ZINC001588353371 1076060345 /nfs/dbraw/zinc/06/03/45/1076060345.db2.gz PODCCFZOLLIMFK-WCQYABFASA-N 1 0 386.416 -1.237 20 30 GAEDRO C#CCNC(=O)[C@@H](C)[NH2+]C[C@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCO1 ZINC001588353372 1076060494 /nfs/dbraw/zinc/06/04/94/1076060494.db2.gz PODCCFZOLLIMFK-YPMHNXCESA-N 1 0 386.416 -1.237 20 30 GAEDRO C#CCNC(=O)C[NH2+]CC1(O)CCN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)CC1 ZINC001588354018 1076061214 /nfs/dbraw/zinc/06/12/14/1076061214.db2.gz DANCBWCIWRPUHE-UHFFFAOYSA-N 1 0 386.416 -1.499 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@H](C)[C@H]1CN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)CCO1 ZINC001588354148 1076061112 /nfs/dbraw/zinc/06/11/12/1076061112.db2.gz HATSUSUMYDAZMG-BXUZGUMPSA-N 1 0 386.416 -1.237 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@@H](C)[C@@H]1CN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)CCO1 ZINC001588354150 1076061160 /nfs/dbraw/zinc/06/11/60/1076061160.db2.gz HATSUSUMYDAZMG-FZMZJTMJSA-N 1 0 386.416 -1.237 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@H](C)[C@@H]1CN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)CCO1 ZINC001588354152 1076061151 /nfs/dbraw/zinc/06/11/51/1076061151.db2.gz HATSUSUMYDAZMG-RISCZKNCSA-N 1 0 386.416 -1.237 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@@H](C)[C@H]1CN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)CCO1 ZINC001588354154 1076061227 /nfs/dbraw/zinc/06/12/27/1076061227.db2.gz HATSUSUMYDAZMG-SMDDNHRTSA-N 1 0 386.416 -1.237 20 30 GAEDRO C#CCNC(=O)C[NH2+]CC1(NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCOCC1 ZINC001588354164 1076061135 /nfs/dbraw/zinc/06/11/35/1076061135.db2.gz HCDMCSJMEVYBFV-UHFFFAOYSA-N 1 0 386.416 -1.187 20 30 GAEDRO C#CCNC(=O)C[NH2+]C[C@@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCCO1 ZINC001588354196 1076061235 /nfs/dbraw/zinc/06/12/35/1076061235.db2.gz HVGOEQGIZWGLQQ-GFCCVEGCSA-N 1 0 386.416 -1.235 20 30 GAEDRO C#CCNC(=O)C[NH2+]C[C@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCCO1 ZINC001588354197 1076061180 /nfs/dbraw/zinc/06/11/80/1076061180.db2.gz HVGOEQGIZWGLQQ-LBPRGKRZSA-N 1 0 386.416 -1.235 20 30 GAEDRO C#CCNC(=O)C[NH2+]C1(CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCOCC1 ZINC001588354230 1076061157 /nfs/dbraw/zinc/06/11/57/1076061157.db2.gz JFKRSIKSUWSLBX-UHFFFAOYSA-N 1 0 386.416 -1.187 20 30 GAEDRO C#CCNC(=O)C[NH2+]C1(CNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCOCC1 ZINC001588354645 1076062103 /nfs/dbraw/zinc/06/21/03/1076062103.db2.gz TYFQJVATNWUAMG-UHFFFAOYSA-N 1 0 386.416 -1.187 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@@]1(CO)CCCN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001588354649 1076061948 /nfs/dbraw/zinc/06/19/48/1076061948.db2.gz UEBKCZAZDLFTRC-KRWDZBQOSA-N 1 0 386.416 -1.499 20 30 GAEDRO C#CCNC(=O)C[NH2+][C@]1(CO)CCCN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001588354650 1076061925 /nfs/dbraw/zinc/06/19/25/1076061925.db2.gz UEBKCZAZDLFTRC-QGZVFWFLSA-N 1 0 386.416 -1.499 20 30 GAEDRO C=CCNC(=O)[C@H](C)[NH2+]C[C@@H](O)CN(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001588656913 1076063736 /nfs/dbraw/zinc/06/37/36/1076063736.db2.gz BWAKEJVYJNXUGB-CMPLNLGQSA-N 1 0 376.421 -1.092 20 30 GAEDRO C=CCNC(=O)[C@H](C)[NH2+]C[C@H](O)CN(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001588656914 1076063743 /nfs/dbraw/zinc/06/37/43/1076063743.db2.gz BWAKEJVYJNXUGB-JQWIXIFHSA-N 1 0 376.421 -1.092 20 30 GAEDRO C=CCNC(=O)[C@@H](C)[NH2+]C[C@H](O)CN(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001588656915 1076063771 /nfs/dbraw/zinc/06/37/71/1076063771.db2.gz BWAKEJVYJNXUGB-PWSUYJOCSA-N 1 0 376.421 -1.092 20 30 GAEDRO C=CCNC(=O)[C@@H](C)[NH2+]C[C@@H](O)CN(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001588656916 1076063636 /nfs/dbraw/zinc/06/36/36/1076063636.db2.gz BWAKEJVYJNXUGB-ZYHUDNBSSA-N 1 0 376.421 -1.092 20 30 GAEDRO C=CCNC(=O)NC(=O)C[NH2+]CCCNC(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001588658252 1076063680 /nfs/dbraw/zinc/06/36/80/1076063680.db2.gz DOPBMJRLUMDYRT-UHFFFAOYSA-N 1 0 375.393 -1.084 20 30 GAEDRO C=CCNC(=O)NC(=O)C[NH2+]CCN(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001588658387 1076063845 /nfs/dbraw/zinc/06/38/45/1076063845.db2.gz HZAYMFJGOREKLO-UHFFFAOYSA-N 1 0 375.393 -1.132 20 30 GAEDRO C=CCNC(=O)NC(=O)C[NH2+]C[C@H](C)NC(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001588658422 1076063626 /nfs/dbraw/zinc/06/36/26/1076063626.db2.gz JGUMXMUGIYZIEC-VIFPVBQESA-N 1 0 375.393 -1.086 20 30 GAEDRO C=CCNC(=O)NC(=O)C[NH2+]CCN(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001588658511 1076063848 /nfs/dbraw/zinc/06/38/48/1076063848.db2.gz NZNZCKNUDKYPQT-UHFFFAOYSA-N 1 0 375.393 -1.132 20 30 GAEDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)Cn2c(N)nc(C#N)c2-c2nn[nH]n2)C1 ZINC001589633112 1076071492 /nfs/dbraw/zinc/07/14/92/1076071492.db2.gz KMRIZQDURBDPTL-LLVKDONJSA-N 1 0 388.436 -1.010 20 30 GAEDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)Cn2c(N)nc(C#N)c2-c2nn[nH]n2)C1 ZINC001589633113 1076071632 /nfs/dbraw/zinc/07/16/32/1076071632.db2.gz KMRIZQDURBDPTL-NSHDSACASA-N 1 0 388.436 -1.010 20 30 GAEDRO C[NH+](C)CC#CCNC(=O)CNS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC001591011875 1076107828 /nfs/dbraw/zinc/10/78/28/1076107828.db2.gz BHTIEAVJRHZYQD-UHFFFAOYSA-N 1 0 377.430 -1.174 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)NC[C@H](CO)Nc2cncc(-c3nn[nH]n3)n2)CC1 ZINC001602717875 1076272041 /nfs/dbraw/zinc/27/20/41/1076272041.db2.gz FXLMBTFCUKIMBJ-CYBMUJFWSA-N 1 0 385.432 -1.109 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)NC[C@@H](CO)Nc2cncc(-c3nn[nH]n3)n2)CC1 ZINC001602717876 1076271891 /nfs/dbraw/zinc/27/18/91/1076271891.db2.gz FXLMBTFCUKIMBJ-ZDUSSCGKSA-N 1 0 385.432 -1.109 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)NC[C@H](CO)Nc2cnc(-c3nn[nH]n3)cn2)CC1 ZINC001602717950 1076271876 /nfs/dbraw/zinc/27/18/76/1076271876.db2.gz KAFPZVIHBDVUOM-CYBMUJFWSA-N 1 0 385.432 -1.109 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)NC[C@@H](CO)Nc2cnc(-c3nn[nH]n3)cn2)CC1 ZINC001602717951 1076272010 /nfs/dbraw/zinc/27/20/10/1076272010.db2.gz KAFPZVIHBDVUOM-ZDUSSCGKSA-N 1 0 385.432 -1.109 20 30 GAEDRO C#CC[NH+]1CCC(C(=O)N[C@@H]2CN(c3cncc(-c4nn[nH]n4)n3)C[C@H]2O)CC1 ZINC001602718340 1076271859 /nfs/dbraw/zinc/27/18/59/1076271859.db2.gz RXMRSGSTHSLQQQ-HUUCEWRRSA-N 1 0 397.443 -1.332 20 30 GAEDRO C#CCNC(=O)C[NH2+]C[C@@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCCO1 ZINC001602722288 1076272476 /nfs/dbraw/zinc/27/24/76/1076272476.db2.gz KIBMGSKAFHTNPE-CYBMUJFWSA-N 1 0 386.416 -1.235 20 30 GAEDRO C#CCNC(=O)C[NH2+]C[C@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCCO1 ZINC001602722289 1076272461 /nfs/dbraw/zinc/27/24/61/1076272461.db2.gz KIBMGSKAFHTNPE-ZDUSSCGKSA-N 1 0 386.416 -1.235 20 30 GAEDRO C=CCN1CC[C@@H](N2C[C@@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)[C@@H](O)C2)C1=O ZINC001602863360 1076273021 /nfs/dbraw/zinc/27/30/21/1076273021.db2.gz VGXNUMXUGFHKQP-MCIONIFRSA-N 1 0 386.416 -1.243 20 30 GAEDRO C=CCN1CC[C@H](N2C[C@@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)[C@@H](O)C2)C1=O ZINC001602863361 1076273242 /nfs/dbraw/zinc/27/32/42/1076273242.db2.gz VGXNUMXUGFHKQP-RDBSUJKOSA-N 1 0 386.416 -1.243 20 30 GAEDRO C[NH+]=C(NCCCc1[nH]nc(N)c1-c1nn[nH]n1)NCCN1CCOCC1 ZINC001604872572 1076324348 /nfs/dbraw/zinc/32/43/48/1076324348.db2.gz NSPKWFRNXRFGIU-UHFFFAOYSA-N 1 0 377.457 -1.398 20 30 GAEDRO N#CCNC(=O)C[NH2+]C[C@@H]1CN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)CCCO1 ZINC001606350365 1076366715 /nfs/dbraw/zinc/36/67/15/1076366715.db2.gz UMDLGFSKVLNTPT-GFCCVEGCSA-N 1 0 387.404 -1.345 20 30 GAEDRO N#CCNC(=O)C[NH2+]C[C@H]1CN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)CCCO1 ZINC001606350367 1076366788 /nfs/dbraw/zinc/36/67/88/1076366788.db2.gz UMDLGFSKVLNTPT-LBPRGKRZSA-N 1 0 387.404 -1.345 20 30 GAEDRO C=CCN1C(=O)C(=O)N(CC(=O)NCC(=O)NCC[NH+]2CCCCC2)C1=O ZINC001635480534 1076491753 /nfs/dbraw/zinc/49/17/53/1076491753.db2.gz FOSDADSSOTWTKO-UHFFFAOYSA-N 1 0 379.417 -1.319 20 30 GAEDRO C[N@H+](CCNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21)CCOCCO ZINC001643500393 1076520041 /nfs/dbraw/zinc/52/00/41/1076520041.db2.gz MHTIHHBWMNHRGL-UHFFFAOYSA-N 1 0 384.458 -1.218 20 30 GAEDRO C#CCN(C(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1)C1CC[NH+](C)CC1 ZINC001652511622 1076536430 /nfs/dbraw/zinc/53/64/30/1076536430.db2.gz CYTLTHKGDBIWIO-UHFFFAOYSA-N 1 0 381.458 -1.052 20 30 GAEDRO C[NH+]1CCN(CCCS(=O)(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)CC1 ZINC001665896622 1076563801 /nfs/dbraw/zinc/56/38/01/1076563801.db2.gz RECOCHODVLVMHE-LSDHHAIUSA-N 1 0 390.531 -1.176 20 30 GAEDRO N#CCNC(=O)C[NH2+]CC1(O)CCN(C(=O)[C@@H]2OC[C@@H]3COCC[C@H]23)CC1 ZINC001674086988 1076572036 /nfs/dbraw/zinc/57/20/36/1076572036.db2.gz ADKZKEIFFFCTBV-OFQRWUPVSA-N 1 0 380.445 -1.379 20 30 GAEDRO CN1CCN(S(=O)(=O)N2CCN(C(=O)NCC#CC[NH+](C)C)CC2)CC1 ZINC001684869221 1076595170 /nfs/dbraw/zinc/59/51/70/1076595170.db2.gz JJBZGDQWLTWTKK-UHFFFAOYSA-N 1 0 386.522 -1.629 20 30 GAEDRO N#C[C@]12CN(C(=O)NCCC[N@H+]3CCC[C@H]3C(N)=O)C[C@H]1CS(=O)(=O)C2 ZINC001687045852 1076604370 /nfs/dbraw/zinc/60/43/70/1076604370.db2.gz YIGLWQXDPZXAJD-HEHGZKQESA-N 1 0 383.474 -1.094 20 30 GAEDRO C#CCNC(=O)C[NH2+]C[C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)C[C@H]1OCC ZINC001689072634 1076606876 /nfs/dbraw/zinc/60/68/76/1076606876.db2.gz LBLWHNDYQJGPET-LXTVHRRPSA-N 1 0 380.445 -1.778 20 30 GAEDRO CCO[C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)C[C@H]1C[NH2+]CC(=O)NCC#N ZINC001691330274 1073579472 /nfs/dbraw/zinc/57/94/72/1073579472.db2.gz LGNGEACCJHGXEB-LXTVHRRPSA-N 1 0 379.461 -1.019 20 30 GAEDRO