smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCC(C(N)=O)CC2)CC1 ZINC000021578830 1071403784 /nfs/dbraw/zinc/40/37/84/1071403784.db2.gz HZLGFNIZKZKVDJ-UHFFFAOYSA-N 1 0 419.507 -0.412 20 30 HBEDRO Cn1cc(S(=O)(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)c(=O)n(C)c1=O ZINC000047281082 1069432228 /nfs/dbraw/zinc/43/22/28/1069432228.db2.gz CFHAROHXZIDPAA-UHFFFAOYSA-N 1 0 405.480 -0.292 20 30 HBEDRO Cn1c(=O)c(C#N)c(N2CCC(C(=O)NCCC[NH+]3CCCC3)CC2)n(C)c1=O ZINC000052162170 1068765590 /nfs/dbraw/zinc/76/55/90/1068765590.db2.gz ZKNWRJFECZVYJC-UHFFFAOYSA-N 1 0 402.499 -0.226 20 30 HBEDRO Cn1c(=O)c(C#N)c(N2CCC(C(=O)NCC(C)(C)C[NH+](C)C)CC2)n(C)c1=O ZINC000057139872 1069170473 /nfs/dbraw/zinc/17/04/73/1069170473.db2.gz OLYKJXOOLRLQJC-UHFFFAOYSA-N 1 0 404.515 -0.124 20 30 HBEDRO Cn1cnc2c1c(=O)n(CC(=O)N(CC[NH+](C)C)Cc1cccc(C#N)c1)c(=O)n2C ZINC000065930116 1068945157 /nfs/dbraw/zinc/94/51/57/1068945157.db2.gz ZTWBEHVEFOGJTQ-UHFFFAOYSA-N 1 0 423.477 -0.104 20 30 HBEDRO Cn1cc(S(=O)(=O)N(CC[NH+](C)C)Cc2cccc(C#N)c2)c(=O)n(C)c1=O ZINC000065975204 1068949097 /nfs/dbraw/zinc/94/90/97/1068949097.db2.gz ADYPPAZJSWDJOO-UHFFFAOYSA-N 1 0 405.480 -0.292 20 30 HBEDRO C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)c1=O ZINC000104986063 1071274169 /nfs/dbraw/zinc/27/41/69/1071274169.db2.gz XAIHZVUCQMMGTC-MRXNPFEDSA-N 1 0 421.498 -0.983 20 30 HBEDRO C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)c1=O ZINC000104986067 1071274072 /nfs/dbraw/zinc/27/40/72/1071274072.db2.gz XAIHZVUCQMMGTC-INIZCTEOSA-N 1 0 421.498 -0.983 20 30 HBEDRO C#CC[NH+]1CCC(C(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)CC2)CC1 ZINC000108932985 1071248534 /nfs/dbraw/zinc/24/85/34/1071248534.db2.gz UYVSXLKLYQCVOP-CALCHBBNSA-N 1 0 412.556 -0.170 20 30 HBEDRO C#CC[NH+]1CCC(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)CC1 ZINC000108932987 1071248476 /nfs/dbraw/zinc/24/84/76/1071248476.db2.gz UYVSXLKLYQCVOP-IRXDYDNUSA-N 1 0 412.556 -0.170 20 30 HBEDRO C#CC[NH+]1CCC(C(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)CC1 ZINC000108932990 1071248427 /nfs/dbraw/zinc/24/84/27/1071248427.db2.gz UYVSXLKLYQCVOP-IAGOWNOFSA-N 1 0 412.556 -0.170 20 30 HBEDRO C[NH+](C)CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCO[C@@H](C#N)C1 ZINC000409482705 1071928125 /nfs/dbraw/zinc/92/81/25/1071928125.db2.gz BDGPXQKXDNRPHB-IRXDYDNUSA-N 1 0 409.512 -0.666 20 30 HBEDRO C[NH+](C)CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCO[C@H](C#N)C1 ZINC000409482706 1071928083 /nfs/dbraw/zinc/92/80/83/1071928083.db2.gz BDGPXQKXDNRPHB-SJORKVTESA-N 1 0 409.512 -0.666 20 30 HBEDRO C[NH+](C)CC(C)(C)CNC(=O)C1CCN(S(=O)(=O)N2CCO[C@@H](C#N)C2)CC1 ZINC000409564992 1071933955 /nfs/dbraw/zinc/93/39/55/1071933955.db2.gz GUVIATIPMPXNCY-INIZCTEOSA-N 1 0 415.560 -0.128 20 30 HBEDRO C[NH+](C)CC(C)(C)CNC(=O)C1CCN(S(=O)(=O)N2CCO[C@H](C#N)C2)CC1 ZINC000409564993 1071934036 /nfs/dbraw/zinc/93/40/36/1071934036.db2.gz GUVIATIPMPXNCY-MRXNPFEDSA-N 1 0 415.560 -0.128 20 30 HBEDRO N#C[C@H]1CN(S(=O)(=O)N2CCC(C(=O)NCCC[NH+]3CCCC3)CC2)CCO1 ZINC000409575747 1071934308 /nfs/dbraw/zinc/93/43/08/1071934308.db2.gz RVMGJKGZNKOHBH-KRWDZBQOSA-N 1 0 413.544 -0.230 20 30 HBEDRO N#C[C@@H]1CN(S(=O)(=O)N2CCC(C(=O)NCCC[NH+]3CCCC3)CC2)CCO1 ZINC000409575750 1071934381 /nfs/dbraw/zinc/93/43/81/1071934381.db2.gz RVMGJKGZNKOHBH-QGZVFWFLSA-N 1 0 413.544 -0.230 20 30 HBEDRO N#C[C@H]1CN(S(=O)(=O)NCc2cccc(C[N@H+]3CCC[C@@H](C(N)=O)C3)c2)CCO1 ZINC000410124128 1071948114 /nfs/dbraw/zinc/94/81/14/1071948114.db2.gz SBQZTDLUVSEZSX-MSOLQXFVSA-N 1 0 421.523 -0.057 20 30 HBEDRO N#C[C@@H]1CN(S(=O)(=O)NCc2cccc(C[N@H+]3CCC[C@@H](C(N)=O)C3)c2)CCO1 ZINC000410124129 1071948274 /nfs/dbraw/zinc/94/82/74/1071948274.db2.gz SBQZTDLUVSEZSX-QZTJIDSGSA-N 1 0 421.523 -0.057 20 30 HBEDRO N#C[C@H]1CN(S(=O)(=O)NCc2cccc(C[N@H+]3CCC[C@H](C(N)=O)C3)c2)CCO1 ZINC000410124130 1071948240 /nfs/dbraw/zinc/94/82/40/1071948240.db2.gz SBQZTDLUVSEZSX-ROUUACIJSA-N 1 0 421.523 -0.057 20 30 HBEDRO N#C[C@@H]1CN(S(=O)(=O)NCc2cccc(C[N@H+]3CCC[C@H](C(N)=O)C3)c2)CCO1 ZINC000410124131 1071948128 /nfs/dbraw/zinc/94/81/28/1071948128.db2.gz SBQZTDLUVSEZSX-ZWKOTPCHSA-N 1 0 421.523 -0.057 20 30 HBEDRO N#C[C@H]1CN(S(=O)(=O)NCCCC[NH+]2CCN(c3ncccn3)CC2)CCO1 ZINC000410130087 1071949561 /nfs/dbraw/zinc/94/95/61/1071949561.db2.gz JIJJRMFVDHNUSA-INIZCTEOSA-N 1 0 409.516 -0.562 20 30 HBEDRO N#C[C@@H]1CN(S(=O)(=O)NCCCC[NH+]2CCN(c3ncccn3)CC2)CCO1 ZINC000410130088 1071949507 /nfs/dbraw/zinc/94/95/07/1071949507.db2.gz JIJJRMFVDHNUSA-MRXNPFEDSA-N 1 0 409.516 -0.562 20 30 HBEDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)CNC(=O)c1ccc(C#N)cc1 ZINC000410168223 1071952465 /nfs/dbraw/zinc/95/24/65/1071952465.db2.gz YGHNKRRYKRWJMG-UHFFFAOYSA-N 1 0 401.467 -0.463 20 30 HBEDRO C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(OC[C@@H](O)C[NH+](C)C)cc2)C1=O ZINC000426872227 1070436588 /nfs/dbraw/zinc/43/65/88/1070436588.db2.gz UPURGLVVZHVFGQ-AWEZNQCLSA-N 1 0 404.423 -0.097 20 30 HBEDRO C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(OC[C@H](O)C[NH+](C)C)cc2)C1=O ZINC000426872228 1070436404 /nfs/dbraw/zinc/43/64/04/1070436404.db2.gz UPURGLVVZHVFGQ-CQSZACIVSA-N 1 0 404.423 -0.097 20 30 HBEDRO C[NH+]1CCC(n2ccc(NC(=O)C(=O)N(CCC#N)CCN3CCOCC3)n2)CC1 ZINC000427217665 1070480166 /nfs/dbraw/zinc/48/01/66/1070480166.db2.gz REZIAYSGCQCPIA-UHFFFAOYSA-N 1 0 417.514 0.163 20 30 HBEDRO CC[C@@](C)([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C(N)=O ZINC000428784052 1071260011 /nfs/dbraw/zinc/26/00/11/1071260011.db2.gz JNPUVSWZOANRDZ-GOSISDBHSA-N 1 0 407.496 -0.365 20 30 HBEDRO CC[C@](C)([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C(N)=O ZINC000428784057 1071259742 /nfs/dbraw/zinc/25/97/42/1071259742.db2.gz JNPUVSWZOANRDZ-SFHVURJKSA-N 1 0 407.496 -0.365 20 30 HBEDRO C=CCN1C(=O)C(=O)N(CC(=O)NCC2CC[NH+](CC(=O)NC(C)(C)C)CC2)C1=O ZINC000430879302 1068556860 /nfs/dbraw/zinc/55/68/60/1068556860.db2.gz NNDUMLFJNHYQJE-UHFFFAOYSA-N 1 0 421.498 -0.294 20 30 HBEDRO COC[C@](C)(CCO)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000430991568 1068567699 /nfs/dbraw/zinc/56/76/99/1068567699.db2.gz GKMCXYIVIIZNSL-IBGZPJMESA-N 1 0 424.523 -0.232 20 30 HBEDRO COC[C@@](C)(CCO)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000430991569 1068567469 /nfs/dbraw/zinc/56/74/69/1068567469.db2.gz GKMCXYIVIIZNSL-LJQANCHMSA-N 1 0 424.523 -0.232 20 30 HBEDRO C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C3CC[NH+](C(C)C)CC3)CC2)C1=O ZINC000433544459 1069485268 /nfs/dbraw/zinc/48/52/68/1069485268.db2.gz OAYMLSJXHNZQFK-UHFFFAOYSA-N 1 0 405.499 -0.020 20 30 HBEDRO Cc1ccc(C(=O)NC[C@@](C)(O)CN2CCOCC2)cc1S(=O)(=O)NCC#N ZINC000434328458 1069773330 /nfs/dbraw/zinc/77/33/30/1069773330.db2.gz YXRUSMIYMWSBCB-GOSISDBHSA-N 1 0 410.496 -0.390 20 30 HBEDRO Cc1ccc(C(=O)NC[C@](C)(O)CN2CCOCC2)cc1S(=O)(=O)NCC#N ZINC000434328459 1069773435 /nfs/dbraw/zinc/77/34/35/1069773435.db2.gz YXRUSMIYMWSBCB-SFHVURJKSA-N 1 0 410.496 -0.390 20 30 HBEDRO Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(C(=O)C[NH+](C)C)CC3)CC2)o1 ZINC000434678246 1069806519 /nfs/dbraw/zinc/80/65/19/1069806519.db2.gz DPADHPLNTJZWOB-UHFFFAOYSA-N 1 0 403.487 -0.791 20 30 HBEDRO Cn1c2ncc(NC(=O)C(=O)N(CCC#N)CCC[NH+](C)C)cc2c(=O)n(C)c1=O ZINC000438756004 1070178582 /nfs/dbraw/zinc/17/85/82/1070178582.db2.gz TYPNHGWFVPNECH-UHFFFAOYSA-N 1 0 415.454 -0.735 20 30 HBEDRO C[NH+](C)CCCN(CCC#N)C(=O)C(=O)Nc1ccc(N2CCNC(=O)C2)nc1 ZINC000438762664 1070179310 /nfs/dbraw/zinc/17/93/10/1070179310.db2.gz WWWPCASHFMSJGI-UHFFFAOYSA-N 1 0 401.471 -0.350 20 30 HBEDRO C[NH+](C)CCNC(=O)Cn1cc(NC(=O)C(=O)NCCc2cccc(C#N)c2)cn1 ZINC000440118358 1070339251 /nfs/dbraw/zinc/33/92/51/1070339251.db2.gz MPSMNVPNGBXVBK-UHFFFAOYSA-N 1 0 411.466 -0.270 20 30 HBEDRO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@]2(O)CC[N@H+](Cc3ccccc3)C2)C1=O ZINC000440508594 1070517760 /nfs/dbraw/zinc/51/77/60/1070517760.db2.gz DUNJJIQGYUHAFJ-FQEVSTJZSA-N 1 0 400.435 -0.284 20 30 HBEDRO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@]2(O)CC[N@H+](Cc3ccccc3)C2)C1=O ZINC000440508597 1070517686 /nfs/dbraw/zinc/51/76/86/1070517686.db2.gz DUNJJIQGYUHAFJ-HXUWFJFHSA-N 1 0 400.435 -0.284 20 30 HBEDRO C[C@H]1CCNC(=O)[C@@H]1[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000441345062 1070604701 /nfs/dbraw/zinc/60/47/01/1070604701.db2.gz GENDTLSKFHUPRT-KBXCAEBGSA-N 1 0 419.507 -0.495 20 30 HBEDRO C[C@@H]1CCNC(=O)[C@H]1[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000441345065 1070605544 /nfs/dbraw/zinc/60/55/44/1070605544.db2.gz GENDTLSKFHUPRT-KDOFPFPSSA-N 1 0 419.507 -0.495 20 30 HBEDRO C[C@H]1CCNC(=O)[C@H]1[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000441345069 1070605031 /nfs/dbraw/zinc/60/50/31/1070605031.db2.gz GENDTLSKFHUPRT-KSSFIOAISA-N 1 0 419.507 -0.495 20 30 HBEDRO C[C@@H]1CCNC(=O)[C@@H]1[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000441345072 1070604918 /nfs/dbraw/zinc/60/49/18/1070604918.db2.gz GENDTLSKFHUPRT-RDTXWAMCSA-N 1 0 419.507 -0.495 20 30 HBEDRO CC(C)C[C@H](NC(=O)C(=O)Nc1nn(C(C)C)cc1C#N)C(=O)NCC[NH+](C)C ZINC000441691516 1070701148 /nfs/dbraw/zinc/70/11/48/1070701148.db2.gz MWIUWCHWCDPIQZ-HNNXBMFYSA-N 1 0 405.503 0.483 20 30 HBEDRO Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NCCN1CC[N@@H+](C)C(C)(C)C1 ZINC000443118913 1070972635 /nfs/dbraw/zinc/97/26/35/1070972635.db2.gz OYVFDSHIEHMINQ-UHFFFAOYSA-N 1 0 424.509 0.528 20 30 HBEDRO C[N@@H+]1CCN(CCNC(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1(C)C ZINC000443123785 1070973210 /nfs/dbraw/zinc/97/32/10/1070973210.db2.gz OLEYTXRFZILRTB-UHFFFAOYSA-N 1 0 424.509 0.279 20 30 HBEDRO C[C@H](O)C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@@H](C)CO ZINC000443345553 1071364630 /nfs/dbraw/zinc/36/46/30/1071364630.db2.gz SEWZHVHKFXJDEL-HOTGVXAUSA-N 1 0 424.523 -0.545 20 30 HBEDRO C[C@@H](O)C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@H](C)CO ZINC000443345554 1071364551 /nfs/dbraw/zinc/36/45/51/1071364551.db2.gz SEWZHVHKFXJDEL-HZPDHXFCSA-N 1 0 424.523 -0.545 20 30 HBEDRO C[C@@H](O)C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@@H](C)CO ZINC000443345555 1071364495 /nfs/dbraw/zinc/36/44/95/1071364495.db2.gz SEWZHVHKFXJDEL-JKSUJKDBSA-N 1 0 424.523 -0.545 20 30 HBEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+]3C[C@@H](c4cnn(C)c4)[C@H](CO)C3)CC2)o1 ZINC000444750628 1071350590 /nfs/dbraw/zinc/35/05/90/1071350590.db2.gz HCTDCIDDJICBTK-IRXDYDNUSA-N 1 0 413.482 -0.055 20 30 HBEDRO COCCC[N@H+](CCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000446067034 1071456748 /nfs/dbraw/zinc/45/67/48/1071456748.db2.gz AXPFRXMNQFCZMZ-UHFFFAOYSA-N 1 0 424.523 -0.278 20 30 HBEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2ccn(CCN3CCOCC3)n2)CC1 ZINC000446717436 1071511808 /nfs/dbraw/zinc/51/18/08/1071511808.db2.gz CCDDHRGACGCORT-UHFFFAOYSA-N 1 0 404.515 0.311 20 30 HBEDRO C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccn(CC[NH+](C)C)n1 ZINC000446803747 1071524714 /nfs/dbraw/zinc/52/47/14/1071524714.db2.gz MWKBGHFOZISUOH-AWEZNQCLSA-N 1 0 411.470 -0.218 20 30 HBEDRO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccn(CC[NH+](C)C)n1 ZINC000446803750 1071524766 /nfs/dbraw/zinc/52/47/66/1071524766.db2.gz MWKBGHFOZISUOH-CQSZACIVSA-N 1 0 411.470 -0.218 20 30 HBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH2+][C@@H](CO)[C@H]2CCCO2)CC1 ZINC000447901617 1069019089 /nfs/dbraw/zinc/01/90/89/1069019089.db2.gz CKYFEJLPESUGSL-DLBZAZTESA-N 1 0 422.507 -0.479 20 30 HBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH2+][C@H](CO)[C@H]2CCCO2)CC1 ZINC000447901618 1069019521 /nfs/dbraw/zinc/01/95/21/1069019521.db2.gz CKYFEJLPESUGSL-IAGOWNOFSA-N 1 0 422.507 -0.479 20 30 HBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH2+][C@@H](CO)[C@@H]2CCCO2)CC1 ZINC000447901619 1069019234 /nfs/dbraw/zinc/01/92/34/1069019234.db2.gz CKYFEJLPESUGSL-IRXDYDNUSA-N 1 0 422.507 -0.479 20 30 HBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH2+][C@H](CO)[C@@H]2CCCO2)CC1 ZINC000447901620 1069019485 /nfs/dbraw/zinc/01/94/85/1069019485.db2.gz CKYFEJLPESUGSL-SJORKVTESA-N 1 0 422.507 -0.479 20 30 HBEDRO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H](O)C[N@@H+]2CCc3ccccc3C2)C1=O ZINC000448285980 1069039619 /nfs/dbraw/zinc/03/96/19/1069039619.db2.gz RYIBSYRNVUUZAI-MRXNPFEDSA-N 1 0 400.435 -0.501 20 30 HBEDRO Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC[C@H](O)C[NH+]1CCCCC1 ZINC000460591867 1069604966 /nfs/dbraw/zinc/60/49/66/1069604966.db2.gz KHIASRKSPYTZSL-INIZCTEOSA-N 1 0 411.466 0.349 20 30 HBEDRO Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000460591868 1069604891 /nfs/dbraw/zinc/60/48/91/1069604891.db2.gz KHIASRKSPYTZSL-MRXNPFEDSA-N 1 0 411.466 0.349 20 30 HBEDRO Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC1CCN(CC[NH+](C)C)CC1 ZINC000460592192 1069606434 /nfs/dbraw/zinc/60/64/34/1069606434.db2.gz LOJVPEIZQKATAX-UHFFFAOYSA-N 1 0 424.509 0.528 20 30 HBEDRO Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000460618882 1069635743 /nfs/dbraw/zinc/63/57/43/1069635743.db2.gz KLAFJRGYAPIVJC-KRWDZBQOSA-N 1 0 423.477 0.567 20 30 HBEDRO Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000460618883 1069609297 /nfs/dbraw/zinc/60/92/97/1069609297.db2.gz KLAFJRGYAPIVJC-QGZVFWFLSA-N 1 0 423.477 0.567 20 30 HBEDRO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCC[N@@H+]1CCC[C@@H]1C(N)=O ZINC000464951842 1071502577 /nfs/dbraw/zinc/50/25/77/1071502577.db2.gz SOLMKMMIBDYQFZ-GDBMZVCRSA-N 1 0 400.487 -0.092 20 30 HBEDRO C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCC[N@@H+]1CCC[C@@H]1C(N)=O ZINC000464951843 1071502315 /nfs/dbraw/zinc/50/23/15/1071502315.db2.gz SOLMKMMIBDYQFZ-GOEBONIOSA-N 1 0 400.487 -0.092 20 30 HBEDRO C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCC[N@@H+]1CCC[C@H]1C(N)=O ZINC000464951844 1071502378 /nfs/dbraw/zinc/50/23/78/1071502378.db2.gz SOLMKMMIBDYQFZ-HOCLYGCPSA-N 1 0 400.487 -0.092 20 30 HBEDRO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCC[N@@H+]1CCC[C@H]1C(N)=O ZINC000464951845 1071502554 /nfs/dbraw/zinc/50/25/54/1071502554.db2.gz SOLMKMMIBDYQFZ-ZBFHGGJFSA-N 1 0 400.487 -0.092 20 30 HBEDRO C=C(C)C[NH+]1CCC(NC(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)CC1 ZINC000467008182 1069243032 /nfs/dbraw/zinc/24/30/32/1069243032.db2.gz BBFUROWTNPLUKL-UHFFFAOYSA-N 1 0 405.503 -0.301 20 30 HBEDRO Cc1nn(C)c(N2CCN(C(=O)NCCC[N@@H+]3CCC[C@H]3C(N)=O)CC2)c1C#N ZINC000472198878 1068672405 /nfs/dbraw/zinc/67/24/05/1068672405.db2.gz ZPVVXHCNNPUEGC-INIZCTEOSA-N 1 0 402.503 -0.228 20 30 HBEDRO Cc1nn(C)c(N2CCN(C(=O)NCCC[N@@H+]3CCC[C@@H]3C(N)=O)CC2)c1C#N ZINC000472198886 1068672469 /nfs/dbraw/zinc/67/24/69/1068672469.db2.gz ZPVVXHCNNPUEGC-MRXNPFEDSA-N 1 0 402.503 -0.228 20 30 HBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)Nc3ccn(CC[NH+](C)C)n3)CC2)c1C#N ZINC000472878365 1069059059 /nfs/dbraw/zinc/05/90/59/1069059059.db2.gz SZLJIGLFIRZUIZ-UHFFFAOYSA-N 1 0 413.486 -0.354 20 30 HBEDRO Cc1nc(C#N)c(N2CCN(C(=O)CN3CC[NH+](CCC(=O)N(C)C)CC3)CC2)o1 ZINC000473198803 1069251779 /nfs/dbraw/zinc/25/17/79/1069251779.db2.gz QIOCLYZFZOICHC-UHFFFAOYSA-N 1 0 417.514 -0.401 20 30 HBEDRO COCC[NH+]1CCC(NC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1 ZINC000477611189 1069592024 /nfs/dbraw/zinc/59/20/24/1069592024.db2.gz AQGFDLVDIAIPPW-UHFFFAOYSA-N 1 0 400.483 -0.171 20 30 HBEDRO COCC[NH+]1CCC(NC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)CC1 ZINC000477626718 1069593217 /nfs/dbraw/zinc/59/32/17/1069593217.db2.gz MEBDJJCSIAQBDH-UHFFFAOYSA-N 1 0 400.483 -0.171 20 30 HBEDRO COCC[NH+]1CCC(NC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)CC1 ZINC000477627966 1068529425 /nfs/dbraw/zinc/52/94/25/1068529425.db2.gz RKNRCBPKBWOAOK-UHFFFAOYSA-N 1 0 400.483 -0.171 20 30 HBEDRO COCC[NH+]1CCC(NC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1 ZINC000477648303 1069595599 /nfs/dbraw/zinc/59/55/99/1069595599.db2.gz AZHOHRPAPXGWEH-UHFFFAOYSA-N 1 0 400.483 -0.171 20 30 HBEDRO COCC[NH+]1CCC(NC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)CC1 ZINC000477655840 1069596853 /nfs/dbraw/zinc/59/68/53/1069596853.db2.gz ZMUSFQUPXPYKSU-UHFFFAOYSA-N 1 0 417.514 -0.524 20 30 HBEDRO CNC(=O)[C@@H](C)C[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000478037087 1068650702 /nfs/dbraw/zinc/65/07/02/1068650702.db2.gz XVSOBQSJIGAOBF-HNNXBMFYSA-N 1 0 421.523 -0.295 20 30 HBEDRO CNC(=O)[C@H](C)C[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000478037088 1069779596 /nfs/dbraw/zinc/77/95/96/1069779596.db2.gz XVSOBQSJIGAOBF-OAHLLOKOSA-N 1 0 421.523 -0.295 20 30 HBEDRO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@H]2C[N@H+](C)CCN2C)cc1 ZINC000478805583 1069901742 /nfs/dbraw/zinc/90/17/42/1069901742.db2.gz JAFSUJQXLXCNOJ-INIZCTEOSA-N 1 0 423.539 -0.206 20 30 HBEDRO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@H]2C[N@H+](C)CCN2C)cc1 ZINC000478805586 1069901386 /nfs/dbraw/zinc/90/13/86/1069901386.db2.gz JAFSUJQXLXCNOJ-MRXNPFEDSA-N 1 0 423.539 -0.206 20 30 HBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2C[N@@H+]3CCN2CCC3)CC1 ZINC000478979459 1069929047 /nfs/dbraw/zinc/92/90/47/1069929047.db2.gz XNQFDOXLQHTJLH-KRWDZBQOSA-N 1 0 403.508 -0.219 20 30 HBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2C[N@@H+]3CCN2CCC3)CC1 ZINC000478979460 1068697615 /nfs/dbraw/zinc/69/76/15/1068697615.db2.gz XNQFDOXLQHTJLH-QGZVFWFLSA-N 1 0 403.508 -0.219 20 30 HBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC[N@@H+](C)Cc2ccccc2)CC1 ZINC000479008317 1069930609 /nfs/dbraw/zinc/93/06/09/1069930609.db2.gz FNPJXPBLCZNLCO-UHFFFAOYSA-N 1 0 401.511 -0.319 20 30 HBEDRO N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[N@@H+]4CCN3CCC4)CC2)cc1 ZINC000479313155 1069970441 /nfs/dbraw/zinc/97/04/41/1069970441.db2.gz IPHHFRDHASFYFZ-GOSISDBHSA-N 1 0 403.508 -0.219 20 30 HBEDRO N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[N@@H+]4CCN3CCC4)CC2)cc1 ZINC000479313158 1069970492 /nfs/dbraw/zinc/97/04/92/1069970492.db2.gz IPHHFRDHASFYFZ-SFHVURJKSA-N 1 0 403.508 -0.219 20 30 HBEDRO C=CCNC(=O)CN1CCN(S(=O)(=O)c2c(C)nn(CC[NH+](C)C)c2C)CC1 ZINC000480310538 1070088643 /nfs/dbraw/zinc/08/86/43/1070088643.db2.gz OJQJJEUADWOVKM-UHFFFAOYSA-N 1 0 412.560 -0.330 20 30 HBEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C(=O)C[NH+](C)C)CC1 ZINC000480323783 1070090699 /nfs/dbraw/zinc/09/06/99/1070090699.db2.gz FRRHEPWALQTYOY-AWEZNQCLSA-N 1 0 407.496 -0.543 20 30 HBEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C(=O)C[NH+](C)C)CC1 ZINC000480323784 1070090791 /nfs/dbraw/zinc/09/07/91/1070090791.db2.gz FRRHEPWALQTYOY-CQSZACIVSA-N 1 0 407.496 -0.543 20 30 HBEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C(=O)C[NH+](C)C)CC1 ZINC000480324313 1070090107 /nfs/dbraw/zinc/09/01/07/1070090107.db2.gz HOARJEBLPHLUHH-AWEZNQCLSA-N 1 0 407.496 -0.543 20 30 HBEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C(=O)C[NH+](C)C)CC1 ZINC000480324315 1070090639 /nfs/dbraw/zinc/09/06/39/1070090639.db2.gz HOARJEBLPHLUHH-CQSZACIVSA-N 1 0 407.496 -0.543 20 30 HBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](C)C[N@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000481046557 1070178232 /nfs/dbraw/zinc/17/82/32/1070178232.db2.gz VTCMQMKMLOOPPP-FGTMMUONSA-N 1 0 407.559 -0.085 20 30 HBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H](C)C[N@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000481046565 1070178211 /nfs/dbraw/zinc/17/82/11/1070178211.db2.gz VTCMQMKMLOOPPP-KSZLIROESA-N 1 0 407.559 -0.085 20 30 HBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](C)C[NH+]2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000481046569 1070178332 /nfs/dbraw/zinc/17/83/32/1070178332.db2.gz VTCMQMKMLOOPPP-KZNAEPCWSA-N 1 0 407.559 -0.085 20 30 HBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](C)C[NH+]2C[C@@H](C)C[C@H](C)C2)CC1 ZINC000481046570 1070178363 /nfs/dbraw/zinc/17/83/63/1070178363.db2.gz VTCMQMKMLOOPPP-OKZBNKHCSA-N 1 0 407.559 -0.085 20 30 HBEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@@H+]1CCC[C@@H](C(N)=O)C1 ZINC000481494044 1070225074 /nfs/dbraw/zinc/22/50/74/1070225074.db2.gz OMSVKWWSDKARHQ-GDBMZVCRSA-N 1 0 421.523 -0.071 20 30 HBEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@@H+]1CCC[C@@H](C(N)=O)C1 ZINC000481494045 1070225355 /nfs/dbraw/zinc/22/53/55/1070225355.db2.gz OMSVKWWSDKARHQ-GOEBONIOSA-N 1 0 421.523 -0.071 20 30 HBEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000481494046 1070225164 /nfs/dbraw/zinc/22/51/64/1070225164.db2.gz OMSVKWWSDKARHQ-HOCLYGCPSA-N 1 0 421.523 -0.071 20 30 HBEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000481494048 1070225251 /nfs/dbraw/zinc/22/52/51/1070225251.db2.gz OMSVKWWSDKARHQ-ZBFHGGJFSA-N 1 0 421.523 -0.071 20 30 HBEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@@H+]1CCC[C@@H](C(N)=O)C1 ZINC000481535201 1070230405 /nfs/dbraw/zinc/23/04/05/1070230405.db2.gz OXLYTRSNPJJFHL-GDBMZVCRSA-N 1 0 421.523 -0.071 20 30 HBEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@@H+]1CCC[C@@H](C(N)=O)C1 ZINC000481535202 1070230449 /nfs/dbraw/zinc/23/04/49/1070230449.db2.gz OXLYTRSNPJJFHL-GOEBONIOSA-N 1 0 421.523 -0.071 20 30 HBEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000481535203 1069245159 /nfs/dbraw/zinc/24/51/59/1069245159.db2.gz OXLYTRSNPJJFHL-HOCLYGCPSA-N 1 0 421.523 -0.071 20 30 HBEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000481535204 1069245124 /nfs/dbraw/zinc/24/51/24/1069245124.db2.gz OXLYTRSNPJJFHL-ZBFHGGJFSA-N 1 0 421.523 -0.071 20 30 HBEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@@H+]1CCC[C@H]1C(N)=O ZINC000481756939 1070261469 /nfs/dbraw/zinc/26/14/69/1070261469.db2.gz OHCQLHUNNMSNMD-BBRMVZONSA-N 1 0 407.496 -0.319 20 30 HBEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@@H+]1CCC[C@H]1C(N)=O ZINC000481756940 1070261650 /nfs/dbraw/zinc/26/16/50/1070261650.db2.gz OHCQLHUNNMSNMD-CJNGLKHVSA-N 1 0 407.496 -0.319 20 30 HBEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@@H+]1CCC[C@@H]1C(N)=O ZINC000481756941 1070261384 /nfs/dbraw/zinc/26/13/84/1070261384.db2.gz OHCQLHUNNMSNMD-CZUORRHYSA-N 1 0 407.496 -0.319 20 30 HBEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@@H+]1CCC[C@@H]1C(N)=O ZINC000481756942 1070261247 /nfs/dbraw/zinc/26/12/47/1070261247.db2.gz OHCQLHUNNMSNMD-XJKSGUPXSA-N 1 0 407.496 -0.319 20 30 HBEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@@H+]1CCC[C@H]1C(N)=O ZINC000481758448 1070257190 /nfs/dbraw/zinc/25/71/90/1070257190.db2.gz VEPWBOJMOGESBJ-BBRMVZONSA-N 1 0 407.496 -0.319 20 30 HBEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@@H+]1CCC[C@H]1C(N)=O ZINC000481758449 1070256973 /nfs/dbraw/zinc/25/69/73/1070256973.db2.gz VEPWBOJMOGESBJ-CJNGLKHVSA-N 1 0 407.496 -0.319 20 30 HBEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@@H+]1CCC[C@@H]1C(N)=O ZINC000481758450 1070256885 /nfs/dbraw/zinc/25/68/85/1070256885.db2.gz VEPWBOJMOGESBJ-CZUORRHYSA-N 1 0 407.496 -0.319 20 30 HBEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@@H+]1CCC[C@@H]1C(N)=O ZINC000481758452 1070257054 /nfs/dbraw/zinc/25/70/54/1070257054.db2.gz VEPWBOJMOGESBJ-XJKSGUPXSA-N 1 0 407.496 -0.319 20 30 HBEDRO C[C@]1(C(N)=O)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000483277318 1070330048 /nfs/dbraw/zinc/33/00/48/1070330048.db2.gz DGPCZGOUIGYNOS-IBGZPJMESA-N 1 0 419.507 -0.412 20 30 HBEDRO C[C@@]1(C(N)=O)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000483277319 1070329566 /nfs/dbraw/zinc/32/95/66/1070329566.db2.gz 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/nfs/dbraw/zinc/55/21/71/1069552171.db2.gz BBZMIHYAYAXHMR-KRWDZBQOSA-N 1 0 413.526 -0.398 20 30 HBEDRO C[C@H](CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)C[NH+]1CCN(C)CC1 ZINC000551484060 1068657313 /nfs/dbraw/zinc/65/73/13/1068657313.db2.gz BBZMIHYAYAXHMR-QGZVFWFLSA-N 1 0 413.526 -0.398 20 30 HBEDRO CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)NCC(=O)NCC[NH+]2CCCCCC2)n1 ZINC000551545205 1069559659 /nfs/dbraw/zinc/55/96/59/1069559659.db2.gz CBWYPGWTPDVNRM-UHFFFAOYSA-N 1 0 417.514 0.557 20 30 HBEDRO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCCNC(=O)c1cnccn1 ZINC000552582550 1069819118 /nfs/dbraw/zinc/81/91/18/1069819118.db2.gz PEVRFOJFJOENPV-UHFFFAOYSA-N 1 0 423.477 -0.215 20 30 HBEDRO COCC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000552937784 1069885397 /nfs/dbraw/zinc/88/53/97/1069885397.db2.gz OUGWOBLRFZIHKA-KRWDZBQOSA-N 1 0 400.483 -0.171 20 30 HBEDRO COCC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000552937785 1069885152 /nfs/dbraw/zinc/88/51/52/1069885152.db2.gz OUGWOBLRFZIHKA-QGZVFWFLSA-N 1 0 400.483 -0.171 20 30 HBEDRO COCC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000552937792 1069884764 /nfs/dbraw/zinc/88/47/64/1069884764.db2.gz PBARCAXBJUODGI-KRWDZBQOSA-N 1 0 400.483 -0.171 20 30 HBEDRO COCC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000552937793 1069092610 /nfs/dbraw/zinc/09/26/10/1069092610.db2.gz PBARCAXBJUODGI-QGZVFWFLSA-N 1 0 400.483 -0.171 20 30 HBEDRO C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCCC[N@H+]2CCC[C@H]2C(=O)N(C)C)C1=O ZINC000553149222 1069918417 /nfs/dbraw/zinc/91/84/17/1069918417.db2.gz AFISISDRJDJFAE-CVEARBPZSA-N 1 0 407.515 -0.709 20 30 HBEDRO C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCC[N@H+]2CCC[C@H]2C(=O)N(C)C)C1=O ZINC000553149223 1069918017 /nfs/dbraw/zinc/91/80/17/1069918017.db2.gz AFISISDRJDJFAE-HOTGVXAUSA-N 1 0 407.515 -0.709 20 30 HBEDRO C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCCC[N@H+]2CCC[C@@H]2C(=O)N(C)C)C1=O ZINC000553149224 1069918231 /nfs/dbraw/zinc/91/82/31/1069918231.db2.gz AFISISDRJDJFAE-HZPDHXFCSA-N 1 0 407.515 -0.709 20 30 HBEDRO C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCC[N@H+]2CCC[C@@H]2C(=O)N(C)C)C1=O ZINC000553149225 1069918356 /nfs/dbraw/zinc/91/83/56/1069918356.db2.gz AFISISDRJDJFAE-JKSUJKDBSA-N 1 0 407.515 -0.709 20 30 HBEDRO COCC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC000553275488 1069938447 /nfs/dbraw/zinc/93/84/47/1069938447.db2.gz JBKFFZTYSSOMGM-INIZCTEOSA-N 1 0 417.514 -0.524 20 30 HBEDRO COCC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC000553275489 1069119616 /nfs/dbraw/zinc/11/96/16/1069119616.db2.gz JBKFFZTYSSOMGM-MRXNPFEDSA-N 1 0 417.514 -0.524 20 30 HBEDRO C=CC[NH+]1CCC(NC(=O)C(=O)N2CCS(=O)(=O)C[C@H]2c2cnn(CC)c2)CC1 ZINC000553329317 1069945075 /nfs/dbraw/zinc/94/50/75/1069945075.db2.gz DSLLYAIQFPYRAL-KRWDZBQOSA-N 1 0 423.539 -0.032 20 30 HBEDRO C=CC[NH+]1CCC(NC(=O)C(=O)N2CCS(=O)(=O)C[C@@H]2c2cnn(CC)c2)CC1 ZINC000553329320 1069945824 /nfs/dbraw/zinc/94/58/24/1069945824.db2.gz DSLLYAIQFPYRAL-QGZVFWFLSA-N 1 0 423.539 -0.032 20 30 HBEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)CC1 ZINC000553395042 1069955141 /nfs/dbraw/zinc/95/51/41/1069955141.db2.gz CAEDYUUKDQVDTL-UHFFFAOYSA-N 1 0 421.542 -0.854 20 30 HBEDRO COCC[N@@H+]1CC[C@@H](NC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1 ZINC000553396146 1069955336 /nfs/dbraw/zinc/95/53/36/1069955336.db2.gz WPDYSSXXRGKUHH-MSOLQXFVSA-N 1 0 413.478 -0.388 20 30 HBEDRO COCC[N@@H+]1CC[C@@H](NC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1 ZINC000553396147 1069955656 /nfs/dbraw/zinc/95/56/56/1069955656.db2.gz WPDYSSXXRGKUHH-QZTJIDSGSA-N 1 0 413.478 -0.388 20 30 HBEDRO COCC[N@@H+]1CC[C@H](NC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1 ZINC000553396148 1069955170 /nfs/dbraw/zinc/95/51/70/1069955170.db2.gz WPDYSSXXRGKUHH-ROUUACIJSA-N 1 0 413.478 -0.388 20 30 HBEDRO COCC[N@@H+]1CC[C@H](NC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1 ZINC000553396149 1069955533 /nfs/dbraw/zinc/95/55/33/1069955533.db2.gz WPDYSSXXRGKUHH-ZWKOTPCHSA-N 1 0 413.478 -0.388 20 30 HBEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N2CCN(CC(=O)N3CCCC3)CC2)CC1 ZINC000553397213 1069956431 /nfs/dbraw/zinc/95/64/31/1069956431.db2.gz NSRQMTGRXYNWBC-UHFFFAOYSA-N 1 0 405.543 -0.090 20 30 HBEDRO C=C(C)C[NH+]1CCC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1 ZINC000553408141 1069960691 /nfs/dbraw/zinc/96/06/91/1069960691.db2.gz PSVJKROHOXTFST-NVQRDWNXSA-N 1 0 404.471 -0.110 20 30 HBEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCCS(=O)(=O)N2CCSCC2)CC1 ZINC000553669137 1069988259 /nfs/dbraw/zinc/98/82/59/1069988259.db2.gz KNUDLEPQWRGRSG-UHFFFAOYSA-N 1 0 404.558 -0.752 20 30 HBEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)CC1 ZINC000553733922 1069994927 /nfs/dbraw/zinc/99/49/27/1069994927.db2.gz KVOSOUJIPRKIQO-INIZCTEOSA-N 1 0 405.543 -0.046 20 30 HBEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N2CCN([C@H](C)C(=O)NC3CC3)CC2)CC1 ZINC000553733926 1069994862 /nfs/dbraw/zinc/99/48/62/1069994862.db2.gz KVOSOUJIPRKIQO-MRXNPFEDSA-N 1 0 405.543 -0.046 20 30 HBEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)NCCNS(=O)(=O)Cc2ccon2)CC1 ZINC000553734631 1069994745 /nfs/dbraw/zinc/99/47/45/1069994745.db2.gz LDPKFHNUKMESBR-UHFFFAOYSA-N 1 0 413.500 -0.633 20 30 HBEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)CC1 ZINC000553734675 1069994916 /nfs/dbraw/zinc/99/49/16/1069994916.db2.gz MKCHFDWRRPTSON-UHFFFAOYSA-N 1 0 421.542 -0.854 20 30 HBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(F)c(C[NH+](C)C)c2)CC1 ZINC000554041552 1070025147 /nfs/dbraw/zinc/02/51/47/1070025147.db2.gz FULCBVGCTGQBHG-UHFFFAOYSA-N 1 0 419.501 -0.050 20 30 HBEDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)C(=O)N1CCN(c2ccc(C#N)cc2F)CC1 ZINC000554041929 1069168983 /nfs/dbraw/zinc/16/89/83/1069168983.db2.gz LTLNZRKIDGDBBB-INIZCTEOSA-N 1 0 402.474 -0.292 20 30 HBEDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)C(=O)N1CCN(c2ccc(C#N)cc2F)CC1 ZINC000554041931 1069168862 /nfs/dbraw/zinc/16/88/62/1069168862.db2.gz LTLNZRKIDGDBBB-MRXNPFEDSA-N 1 0 402.474 -0.292 20 30 HBEDRO CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCCN1CC[N@H+](C)C(C)(C)C1 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1070106599 /nfs/dbraw/zinc/10/65/99/1070106599.db2.gz NURKDOAPICDGNC-GOSISDBHSA-N 1 0 415.494 -0.188 20 30 HBEDRO COCCN(CC[NH+](C)C)C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000554694618 1069177695 /nfs/dbraw/zinc/17/76/95/1069177695.db2.gz NURKDOAPICDGNC-SFHVURJKSA-N 1 0 415.494 -0.188 20 30 HBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](Cc2ccccc2)[NH+](C)C)CC1 ZINC000555698586 1070229951 /nfs/dbraw/zinc/22/99/51/1070229951.db2.gz OSYQLKOBONSBIV-IBGZPJMESA-N 1 0 415.538 -0.278 20 30 HBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](Cc2ccccc2)[NH+](C)C)CC1 ZINC000555698590 1070229779 /nfs/dbraw/zinc/22/97/79/1070229779.db2.gz OSYQLKOBONSBIV-LJQANCHMSA-N 1 0 415.538 -0.278 20 30 HBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCCC[NH+]3CCOCC3)CC2)c1C#N ZINC000556170266 1071889487 /nfs/dbraw/zinc/88/94/87/1071889487.db2.gz FJMMESUBEUGMHY-UHFFFAOYSA-N 1 0 417.514 -0.523 20 30 HBEDRO N#Cc1ccc(N2CCN(C(=O)C(=O)NCCCC[NH+]3CCOCC3)CC2)nc1 ZINC000556171316 1071889448 /nfs/dbraw/zinc/88/94/48/1071889448.db2.gz QRVYDLHCKVMYOK-UHFFFAOYSA-N 1 0 400.483 -0.170 20 30 HBEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCCN2CCN(c3ncccn3)CC2)CC1 ZINC000556194342 1071895331 /nfs/dbraw/zinc/89/53/31/1071895331.db2.gz ROBVERHCSMAKLF-UHFFFAOYSA-N 1 0 401.515 -0.519 20 30 HBEDRO COCC[N@H+](C)CCCNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC000556270782 1071906818 /nfs/dbraw/zinc/90/68/18/1071906818.db2.gz RZXLJGKUJJOCOW-UHFFFAOYSA-N 1 0 405.503 -0.667 20 30 HBEDRO C[C@@H](CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)C[NH+]1CCN(C)CC1 ZINC000556354190 1071918450 /nfs/dbraw/zinc/91/84/50/1071918450.db2.gz DZMUVUXVNNYHDH-KRWDZBQOSA-N 1 0 413.526 -0.398 20 30 HBEDRO C[C@H](CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)C[NH+]1CCN(C)CC1 ZINC000556354194 1071918379 /nfs/dbraw/zinc/91/83/79/1071918379.db2.gz DZMUVUXVNNYHDH-QGZVFWFLSA-N 1 0 413.526 -0.398 20 30 HBEDRO CNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C1CC[NH+](C)CC1 ZINC000556781942 1071995796 /nfs/dbraw/zinc/99/57/96/1071995796.db2.gz UEFBJDGZBNUJSA-UHFFFAOYSA-N 1 0 400.508 -0.533 20 30 HBEDRO 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418.542 -0.541 20 30 HBEDRO C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@@H]([NH+]3CCN(C)CC3)[C@H](C)C2)c1=O ZINC000763329853 1071746592 /nfs/dbraw/zinc/74/65/92/1071746592.db2.gz AIFPVYUHJDTTSP-QZTJIDSGSA-N 1 0 418.542 -0.541 20 30 HBEDRO C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@H]([NH+]3CCN(C)CC3)[C@@H](C)C2)c1=O ZINC000763329854 1071746598 /nfs/dbraw/zinc/74/65/98/1071746598.db2.gz AIFPVYUHJDTTSP-ROUUACIJSA-N 1 0 418.542 -0.541 20 30 HBEDRO C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@@H]([NH+]3CCN(C)CC3)[C@@H](C)C2)c1=O ZINC000763329855 1071746706 /nfs/dbraw/zinc/74/67/06/1071746706.db2.gz AIFPVYUHJDTTSP-ZWKOTPCHSA-N 1 0 418.542 -0.541 20 30 HBEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)[C@H]3CCC[N@H+]3C)CC2)cc1 ZINC000766337184 1070095295 /nfs/dbraw/zinc/09/52/95/1070095295.db2.gz VPYRHIWBWLJHDL-GOSISDBHSA-N 1 0 418.519 -0.023 20 30 HBEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCC[N@H+]3C)CC2)cc1 ZINC000766337193 1070095096 /nfs/dbraw/zinc/09/50/96/1070095096.db2.gz VPYRHIWBWLJHDL-SFHVURJKSA-N 1 0 418.519 -0.023 20 30 HBEDRO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000766338321 1070104347 /nfs/dbraw/zinc/10/43/47/1070104347.db2.gz HWSTXASQLWXFJN-HNNXBMFYSA-N 1 0 419.507 -0.510 20 30 HBEDRO C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000766338322 1070104285 /nfs/dbraw/zinc/10/42/85/1070104285.db2.gz HWSTXASQLWXFJN-OAHLLOKOSA-N 1 0 419.507 -0.510 20 30 HBEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)[C@H]3CCC[N@H+]3C)CC2)c1 ZINC000766346860 1070108338 /nfs/dbraw/zinc/10/83/38/1070108338.db2.gz WIYCFMVKVYHFQY-GOSISDBHSA-N 1 0 418.519 -0.023 20 30 HBEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)[C@@H]3CCC[N@H+]3C)CC2)c1 ZINC000766346863 1070108495 /nfs/dbraw/zinc/10/84/95/1070108495.db2.gz WIYCFMVKVYHFQY-SFHVURJKSA-N 1 0 418.519 -0.023 20 30 HBEDRO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)CC1 ZINC000766983823 1070168557 /nfs/dbraw/zinc/16/85/57/1070168557.db2.gz RFHOILJMWSVWTH-HYEKCJMVSA-N 1 0 404.471 -0.539 20 30 HBEDRO 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CCOC(=O)CON=C(C(=O)N1CCN(CC[NH+]2CCCC2)CC1)c1ccn[nH]1 ZINC000770820580 1070258217 /nfs/dbraw/zinc/25/82/17/1070258217.db2.gz SXXSCRUFHHFFBH-UHFFFAOYSA-N 1 0 406.487 -0.067 20 30 HBEDRO O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCC(O)(C[NH+]2CCOCC2)CC1 ZINC000771499388 1070273077 /nfs/dbraw/zinc/27/30/77/1070273077.db2.gz MBVOXKMIIMGWFR-UHFFFAOYSA-N 1 0 422.507 -0.589 20 30 HBEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)c1 ZINC000771499725 1070272957 /nfs/dbraw/zinc/27/29/57/1070272957.db2.gz UENRCTVPALUSRC-UHFFFAOYSA-N 1 0 421.519 -0.103 20 30 HBEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)cc1 ZINC000771499740 1070272772 /nfs/dbraw/zinc/27/27/72/1070272772.db2.gz UYULBFUGLHYSLT-UHFFFAOYSA-N 1 0 421.519 -0.103 20 30 HBEDRO C#CCNS(=O)(=O)N1CCN(CC(=O)NC[C@H](c2ccccc2)[NH+](C)C)CC1 ZINC000771766162 1070279811 /nfs/dbraw/zinc/27/98/11/1070279811.db2.gz RGYIKZLSWLVDKN-GOSISDBHSA-N 1 0 407.540 -0.509 20 30 HBEDRO C#CCNS(=O)(=O)N1CCN(CC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)CC1 ZINC000771766164 1070280040 /nfs/dbraw/zinc/28/00/40/1070280040.db2.gz RGYIKZLSWLVDKN-SFHVURJKSA-N 1 0 407.540 -0.509 20 30 HBEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1 ZINC000772109710 1070288015 /nfs/dbraw/zinc/28/80/15/1070288015.db2.gz HNVICLYTJYSZPI-KRWDZBQOSA-N 1 0 411.524 -0.794 20 30 HBEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1 ZINC000772109711 1070287863 /nfs/dbraw/zinc/28/78/63/1070287863.db2.gz HNVICLYTJYSZPI-QGZVFWFLSA-N 1 0 411.524 -0.794 20 30 HBEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)CC1 ZINC000772114036 1070288117 /nfs/dbraw/zinc/28/81/17/1070288117.db2.gz JZGPHSXLAWTTJZ-UHFFFAOYSA-N 1 0 406.527 -0.066 20 30 HBEDRO CCOC(=O)CON=C(C(=O)N1CCC([N@@H+]2CCC[C@H]2C(N)=O)CC1)c1ccn[nH]1 ZINC000772175804 1070289008 /nfs/dbraw/zinc/28/90/08/1070289008.db2.gz FMEMYKSGFSTAOE-HNNXBMFYSA-N 1 0 420.470 -0.366 20 30 HBEDRO CCOC(=O)CON=C(C(=O)N1CCC([N@@H+]2CCC[C@@H]2C(N)=O)CC1)c1ccn[nH]1 ZINC000772175807 1070288861 /nfs/dbraw/zinc/28/88/61/1070288861.db2.gz FMEMYKSGFSTAOE-OAHLLOKOSA-N 1 0 420.470 -0.366 20 30 HBEDRO CCOC(=O)CON=C(C(=O)N1CCN(C(=O)C[NH+]2CCCC2)CC1)c1ccn[nH]1 ZINC000772207505 1070288688 /nfs/dbraw/zinc/28/86/88/1070288688.db2.gz SQFTURQOGYVFKI-UHFFFAOYSA-N 1 0 420.470 -0.540 20 30 HBEDRO CCOC(=O)CON=C(C(=O)N[C@H]1CCN(C2CC[NH+](C)CC2)C1)c1cc[nH]n1 ZINC000772268453 1070290185 /nfs/dbraw/zinc/29/01/85/1070290185.db2.gz SZFMFCWPFCBKAF-AWEZNQCLSA-N 1 0 406.487 -0.022 20 30 HBEDRO CCOC(=O)CON=C(C(=O)N[C@@H]1CCN(C2CC[NH+](C)CC2)C1)c1cc[nH]n1 ZINC000772268454 1070290231 /nfs/dbraw/zinc/29/02/31/1070290231.db2.gz SZFMFCWPFCBKAF-CQSZACIVSA-N 1 0 406.487 -0.022 20 30 HBEDRO CCOC(=O)CON=C(C(=O)N1CCN([C@H]2CCC[N@H+](C)C2)CC1)c1ccn[nH]1 ZINC000772281429 1070292899 /nfs/dbraw/zinc/29/28/99/1070292899.db2.gz CLJWXXVAMGDYKE-HNNXBMFYSA-N 1 0 406.487 -0.068 20 30 HBEDRO CCOC(=O)CON=C(C(=O)N1CCN([C@@H]2CCC[N@H+](C)C2)CC1)c1ccn[nH]1 ZINC000772281432 1070292738 /nfs/dbraw/zinc/29/27/38/1070292738.db2.gz CLJWXXVAMGDYKE-OAHLLOKOSA-N 1 0 406.487 -0.068 20 30 HBEDRO CCOC(=O)CON=C(C(=O)N1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1)c1ccn[nH]1 ZINC000772392019 1070294992 /nfs/dbraw/zinc/29/49/92/1070294992.db2.gz YFVRSJVBGDAOLN-HNNXBMFYSA-N 1 0 420.470 -0.542 20 30 HBEDRO CCOC(=O)CON=C(C(=O)N1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1)c1ccn[nH]1 ZINC000772392024 1070294897 /nfs/dbraw/zinc/29/48/97/1070294897.db2.gz YFVRSJVBGDAOLN-OAHLLOKOSA-N 1 0 420.470 -0.542 20 30 HBEDRO CCOC(=O)CON=C(C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1)c1ccn[nH]1 ZINC000772517318 1070297492 /nfs/dbraw/zinc/29/74/92/1070297492.db2.gz ISGRCNWGYZRXSP-UHFFFAOYSA-N 1 0 423.470 -0.621 20 30 HBEDRO C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[N@H+](C3CCOCC3)C[C@H]2C)c1=O ZINC000782914201 1069020531 /nfs/dbraw/zinc/02/05/31/1069020531.db2.gz QWHRSANFQKOUKA-MRXNPFEDSA-N 1 0 405.499 -0.314 20 30 HBEDRO C[NH+](C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)Nc1cnn(CC#N)c1 ZINC000785161947 1068754967 /nfs/dbraw/zinc/75/49/67/1068754967.db2.gz QKHFTFFBFFNZGK-KRWDZBQOSA-N 1 0 411.466 -0.250 20 30 HBEDRO C[NH+]1CCN(c2ccc(CNC(=O)C(=O)NCCNc3ncccc3C#N)cn2)CC1 ZINC000786128320 1070321289 /nfs/dbraw/zinc/32/12/89/1070321289.db2.gz BMUSLFGSNDUALY-UHFFFAOYSA-N 1 0 422.493 -0.055 20 30 HBEDRO C[NH+]1CCN(c2ccc(CNC(=O)C(=O)NCCNc3ccc(C#N)cn3)cn2)CC1 ZINC000786138777 1070321585 /nfs/dbraw/zinc/32/15/85/1070321585.db2.gz XLEOEDAEWZCCCI-UHFFFAOYSA-N 1 0 422.493 -0.055 20 30 HBEDRO CC(C)[C@H](CNC(=O)C(=O)NCCNc1ncccc1C#N)N1CC[NH+](C)CC1 ZINC000786626768 1070334792 /nfs/dbraw/zinc/33/47/92/1070334792.db2.gz JZZZCOQZAKCSOR-KRWDZBQOSA-N 1 0 401.515 -0.130 20 30 HBEDRO CC(C)[C@@H](CNC(=O)C(=O)NCCNc1ncccc1C#N)N1CC[NH+](C)CC1 ZINC000786626772 1070334724 /nfs/dbraw/zinc/33/47/24/1070334724.db2.gz JZZZCOQZAKCSOR-QGZVFWFLSA-N 1 0 401.515 -0.130 20 30 HBEDRO CC(C)[C@H](CNC(=O)C(=O)NCCNc1ccc(C#N)cn1)N1CC[NH+](C)CC1 ZINC000786649853 1070335281 /nfs/dbraw/zinc/33/52/81/1070335281.db2.gz NFEVEVAKVOSQCI-KRWDZBQOSA-N 1 0 401.515 -0.130 20 30 HBEDRO CC(C)[C@@H](CNC(=O)C(=O)NCCNc1ccc(C#N)cn1)N1CC[NH+](C)CC1 ZINC000786650228 1070337867 /nfs/dbraw/zinc/33/78/67/1070337867.db2.gz NFEVEVAKVOSQCI-QGZVFWFLSA-N 1 0 401.515 -0.130 20 30 HBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CC[NH+](C[C@H]3CCCO3)CC2)CC1 ZINC000787100671 1070355928 /nfs/dbraw/zinc/35/59/28/1070355928.db2.gz CPEVVGBFWBNFRE-GOSISDBHSA-N 1 0 421.542 -0.808 20 30 HBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CC[NH+](C[C@@H]3CCCO3)CC2)CC1 ZINC000787100673 1070356201 /nfs/dbraw/zinc/35/62/01/1070356201.db2.gz CPEVVGBFWBNFRE-SFHVURJKSA-N 1 0 421.542 -0.808 20 30 HBEDRO C[NH+]1CCN(c2cc(CNC(=O)C(=O)NCCNc3ncccc3C#N)ccn2)CC1 ZINC000787195661 1070360956 /nfs/dbraw/zinc/36/09/56/1070360956.db2.gz FGPAEIBPRKBXCR-UHFFFAOYSA-N 1 0 422.493 -0.055 20 30 HBEDRO C[NH+]1CCN(c2cc(CNC(=O)C(=O)NCCNc3ccc(C#N)cn3)ccn2)CC1 ZINC000787199703 1070361099 /nfs/dbraw/zinc/36/10/99/1070361099.db2.gz QXPRYPYGLUXNHI-UHFFFAOYSA-N 1 0 422.493 -0.055 20 30 HBEDRO CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C(=O)NCCNc1ncccc1C#N 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COC(=O)c1cc(N[C@@H](C#N)C(N)=O)nc(Oc2cnc(N3CC[NH2+]CC3)nc2)c1 ZINC001170532268 1070707618 /nfs/dbraw/zinc/70/76/18/1070707618.db2.gz BUZHSVOSUDLDIQ-ZDUSSCGKSA-N 1 0 412.410 -0.351 20 30 HBEDRO CN(C)/C=[NH+]/c1ccc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3N)c(=O)n2)cc1C#N ZINC001171264499 1071077233 /nfs/dbraw/zinc/07/72/33/1071077233.db2.gz JBPIPSRTUSHPII-UZSGQPGTSA-N 1 0 413.438 -0.342 20 30 HBEDRO Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(CC[NH+](C)C)C(=O)C3)CC2)o1 ZINC001171713305 1071166719 /nfs/dbraw/zinc/16/67/19/1071166719.db2.gz HXDZZQHSEARABS-UHFFFAOYSA-N 1 0 403.487 -0.791 20 30 HBEDRO CC(C)(C)OC(=O)N1CC[C@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC12CCC2 ZINC001171830366 1071168444 /nfs/dbraw/zinc/16/84/44/1071168444.db2.gz DBABJPLOUJWIRX-AALSBFMBSA-N 1 0 402.488 -0.459 20 30 HBEDRO CC(C)(C)OC(=O)N1CC[C@@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC12CCC2 ZINC001171830367 1071168710 /nfs/dbraw/zinc/16/87/10/1071168710.db2.gz DBABJPLOUJWIRX-YIDVYQOGSA-N 1 0 402.488 -0.459 20 30 HBEDRO O=C[C@H]([NH2+]C1CCN(c2ccc(Br)cc2)CC1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001171993821 1071171795 /nfs/dbraw/zinc/17/17/95/1071171795.db2.gz QPICZGGGUUNIDX-YLFCFFPRSA-N 1 0 417.300 -0.350 20 30 HBEDRO CC(C)(C)OC(=O)N1[C@@H]2CCC[C@H]1C[C@@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C2 ZINC001172081921 1071173622 /nfs/dbraw/zinc/17/36/22/1071173622.db2.gz DDTIUNAKCGOZSN-LHNJRNKTSA-N 1 0 402.488 -0.461 20 30 HBEDRO CC(C)(C)OC(=O)N1[C@@H]2CCC[C@H]1C[C@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C2 ZINC001172081925 1071173453 /nfs/dbraw/zinc/17/34/53/1071173453.db2.gz DDTIUNAKCGOZSN-NZLQQEQQSA-N 1 0 402.488 -0.461 20 30 HBEDRO O=C[C@H]([NH2+][C@H]1CC[C@H]2CN(C(=O)c3ccccc3)CC[C@H]2C1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001172515999 1071178736 /nfs/dbraw/zinc/17/87/36/1071178736.db2.gz RGIUQLUYVDEHKF-SRYLACCASA-N 1 0 420.506 -0.451 20 30 HBEDRO O=C[C@H]([NH2+][C@@H]1CC[C@H]2CN(C(=O)c3ccccc3)CC[C@H]2C1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001172516000 1071178869 /nfs/dbraw/zinc/17/88/69/1071178869.db2.gz RGIUQLUYVDEHKF-YSOLWZKISA-N 1 0 420.506 -0.451 20 30 HBEDRO C[C@@H]1O[C@@H](OCC[NH2+][C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](C#N)C2)[C@@H](O)[C@H](O)[C@@H]1O ZINC001172980644 1071183131 /nfs/dbraw/zinc/18/31/31/1071183131.db2.gz ZQBBQXPLSRDKGU-MCKAYZRLSA-N 1 0 415.487 -0.288 20 30 HBEDRO C[C@@H]1O[C@@H](OCC[NH2+][C@H]2CCN(C(=O)OC(C)(C)C)[C@H](C#N)C2)[C@@H](O)[C@H](O)[C@@H]1O ZINC001172980645 1071183328 /nfs/dbraw/zinc/18/33/28/1071183328.db2.gz ZQBBQXPLSRDKGU-NBRORCAESA-N 1 0 415.487 -0.288 20 30 HBEDRO O=C[C@H]([NH2+]C1CCN(c2c(F)cc([N+](=O)[O-])cc2F)CC1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001173011085 1071183261 /nfs/dbraw/zinc/18/32/61/1071183261.db2.gz QQLLYCVGIKGEHF-XOSAIJSUSA-N 1 0 419.381 -0.926 20 30 HBEDRO C=CCOC1CCC(n2c3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)nc2N)CC1 ZINC001173312580 1071184082 /nfs/dbraw/zinc/18/40/82/1071184082.db2.gz JMTVHBTXYZOHAH-VYPDGURQSA-N 1 0 420.470 -0.561 20 30 HBEDRO N#CCC1CCC(n2c3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)nc2N)CC1 ZINC001173328217 1071185108 /nfs/dbraw/zinc/18/51/08/1071185108.db2.gz SCLGANPHKKMIMI-RJMKEYFUSA-N 1 0 403.443 -0.602 20 30 HBEDRO O=C[C@H]([NH2+]C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001173412704 1071185041 /nfs/dbraw/zinc/18/50/41/1071185041.db2.gz WPIRCJOOTVHMOA-YLFCFFPRSA-N 1 0 400.859 -0.823 20 30 HBEDRO C[C@@H]1O[C@@H](OCC[NH2+]C2CCN(C(=O)c3ccc(C#N)cc3)CC2)[C@@H](O)[C@H](O)[C@@H]1O ZINC001173429148 1071185709 /nfs/dbraw/zinc/18/57/09/1071185709.db2.gz RJNDWZGWHOUYBO-CBUQMUQRSA-N 1 0 419.478 -0.403 20 30 HBEDRO CC1(C#N)CCC(n2c3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)nc2N)CC1 ZINC001173586543 1071189924 /nfs/dbraw/zinc/18/99/24/1071189924.db2.gz VADWGFYCRMWVMF-IPWPHVNNSA-N 1 0 403.443 -0.602 20 30 HBEDRO O=C[C@H]([NH2+]C1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001173769202 1071192826 /nfs/dbraw/zinc/19/28/26/1071192826.db2.gz LAOJKLMRDQBSPS-YLFCFFPRSA-N 1 0 418.849 -0.684 20 30 HBEDRO CCOC(=O)CON=C(C(=O)N1CC[C@H]2[C@H]1CCN2CC[NH+](C)C)c1ccn[nH]1 ZINC001177258230 1071252858 /nfs/dbraw/zinc/25/28/58/1071252858.db2.gz BXXYQAHCMCGFGD-SGDLYSINSA-N 1 0 406.487 -0.070 20 30 HBEDRO CCOC(=O)CO/N=C(\C(=O)NC1(C(=O)OCC)CC[NH+](C)CC1)c1cc[nH]n1 ZINC001177264051 1071253741 /nfs/dbraw/zinc/25/37/41/1071253741.db2.gz PIWAGSNTIQOBFG-JCMHNJIXSA-N 1 0 409.443 -0.163 20 30 HBEDRO CCOC(=O)CO/N=C(\C(=O)N[C@H]1CC[C@H](NC(=O)C[NH+](C)C)CC1)c1cc[nH]n1 ZINC001177265854 1071254488 /nfs/dbraw/zinc/25/44/88/1071254488.db2.gz DFXNFZKWJLDLQE-NLUPFWQNSA-N 1 0 422.486 -0.201 20 30 HBEDRO CCOC(=O)CON=C(C(=O)N1CCC([NH3+])(CC(=O)OCC)CC1)c1ccn[nH]1 ZINC001177265883 1071254373 /nfs/dbraw/zinc/25/43/73/1071254373.db2.gz FKFJJTWTBMYWSP-JWGURIENSA-N 1 0 409.443 -0.033 20 30 HBEDRO C#CC[NH+]1CCC(NC(=O)CNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1 ZINC001178207050 1071282163 /nfs/dbraw/zinc/28/21/63/1071282163.db2.gz GABRUDUAPDRLOM-UHFFFAOYSA-N 1 0 413.521 -0.418 20 30 HBEDRO C#CC[NH+]1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1 ZINC001178207716 1071282227 /nfs/dbraw/zinc/28/22/27/1071282227.db2.gz KLUFMHMZYYPJCP-UHFFFAOYSA-N 1 0 404.492 -0.366 20 30 HBEDRO CC#CC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001179758651 1071326863 /nfs/dbraw/zinc/32/68/63/1071326863.db2.gz LZWKTZPDHKEABB-ZOBUZTSGSA-N 1 0 407.515 -0.759 20 30 HBEDRO CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)C#N)C(N)=O ZINC001179901785 1071327962 /nfs/dbraw/zinc/32/79/62/1071327962.db2.gz CDNSFGDYRSVXRA-UGUYLWEFSA-N 1 0 422.530 -0.623 20 30 HBEDRO CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](C)C#N)C(N)=O ZINC001179901787 1071327649 /nfs/dbraw/zinc/32/76/49/1071327649.db2.gz CDNSFGDYRSVXRA-VGWMRTNUSA-N 1 0 422.530 -0.623 20 30 HBEDRO O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NC[C@@]1(CO)COC[C@@H]2CCC[N@@H+]21 ZINC001181413336 1071374100 /nfs/dbraw/zinc/37/41/00/1071374100.db2.gz MQFZGHFCXQQUSG-SCLBCKFNSA-N 1 0 408.480 -0.933 20 30 HBEDRO CC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1C(=O)n1cc(C[NH3+])cnc1=N ZINC001182158906 1071393748 /nfs/dbraw/zinc/39/37/48/1071393748.db2.gz KATWGZOEPLJCLE-NEPJUHHUSA-N 1 0 415.472 -0.184 20 30 HBEDRO CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)n1cnc(C[NH3+])cc1=N ZINC001182983179 1071442780 /nfs/dbraw/zinc/44/27/80/1071442780.db2.gz HFQLOANMHFAYDD-PVAVHDDUSA-N 1 0 420.514 -0.078 20 30 HBEDRO CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)n1cnc(C[NH3+])cc1=N ZINC001182983180 1071442747 /nfs/dbraw/zinc/44/27/47/1071442747.db2.gz HFQLOANMHFAYDD-XIRDDKMYSA-N 1 0 420.514 -0.078 20 30 HBEDRO CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)NCC[NH2+]CCO ZINC001182984244 1071442846 /nfs/dbraw/zinc/44/28/46/1071442846.db2.gz RAEIXCLLSZJWNU-JYJNAYRXSA-N 1 0 400.520 -0.855 20 30 HBEDRO CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)NCC[NH2+]CCO ZINC001182984245 1071443505 /nfs/dbraw/zinc/44/35/05/1071443505.db2.gz RAEIXCLLSZJWNU-PMPSAXMXSA-N 1 0 400.520 -0.855 20 30 HBEDRO CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)n1cc(C[NH3+])cnc1=N ZINC001182985039 1071443364 /nfs/dbraw/zinc/44/33/64/1071443364.db2.gz UOIZJUZZHIIYGZ-JYJNAYRXSA-N 1 0 420.514 -0.078 20 30 HBEDRO CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)n1cc(C[NH3+])cnc1=N ZINC001182985041 1071443519 /nfs/dbraw/zinc/44/35/19/1071443519.db2.gz UOIZJUZZHIIYGZ-PMPSAXMXSA-N 1 0 420.514 -0.078 20 30 HBEDRO C=C(C[NH+]1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O ZINC001183044296 1071444164 /nfs/dbraw/zinc/44/41/64/1071444164.db2.gz GWWUBQDAMRUNMG-IRXDYDNUSA-N 1 0 421.542 -0.238 20 30 HBEDRO N#CCNC(=O)C[NH2+]C[C@H]1CN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)CC12CCOCC2 ZINC001186424183 1071548866 /nfs/dbraw/zinc/54/88/66/1071548866.db2.gz GVRDTDLKQWGYBH-FWCYYJLNSA-N 1 0 402.495 -0.106 20 30 HBEDRO N#CCNC(=O)C[NH2+]C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)CC12CCOCC2 ZINC001186424184 1071548857 /nfs/dbraw/zinc/54/88/57/1071548857.db2.gz GVRDTDLKQWGYBH-PITCONLNSA-N 1 0 402.495 -0.106 20 30 HBEDRO CC(=O)N[C@@H](CO)C(=O)NCC(=O)NC1(C#N)CC[NH+](Cc2ccccc2)CC1 ZINC001186602902 1071562625 /nfs/dbraw/zinc/56/26/25/1071562625.db2.gz HXCGNOWPJZWRIE-KRWDZBQOSA-N 1 0 401.467 -0.726 20 30 HBEDRO CC(=O)N[C@@H](CO)C(=O)NCC(=O)N(Cc1ccc(C#N)cc1)[C@H]1CC[C@H]([NH3+])CC1 ZINC001186607083 1071563610 /nfs/dbraw/zinc/56/36/10/1071563610.db2.gz DSDFZZDIYODCTC-FHWLQOOXSA-N 1 0 415.494 -0.230 20 30 HBEDRO N#C[C@@H]1CN(S(=O)(=O)NCc2ccc(C[NH+]3CCC(C(N)=O)CC3)cc2)CCO1 ZINC001191357199 1071653073 /nfs/dbraw/zinc/65/30/73/1071653073.db2.gz RNDOSNDXYZZKFK-GOSISDBHSA-N 1 0 421.523 -0.057 20 30 HBEDRO N#C[C@H]1CN(S(=O)(=O)NCc2ccc(C[NH+]3CCC(C(N)=O)CC3)cc2)CCO1 ZINC001191357200 1071653783 /nfs/dbraw/zinc/65/37/83/1071653783.db2.gz RNDOSNDXYZZKFK-SFHVURJKSA-N 1 0 421.523 -0.057 20 30 HBEDRO CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+]2CCC(n3cc(C(N)=O)nn3)CC2)CC1 ZINC001196169001 1071735279 /nfs/dbraw/zinc/73/52/79/1071735279.db2.gz YSLQHRHPEARYDT-KRWDZBQOSA-N 1 0 402.503 -0.294 20 30 HBEDRO CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH+]2CCC(n3cc(C(N)=O)nn3)CC2)CC1 ZINC001196169010 1071735048 /nfs/dbraw/zinc/73/50/48/1071735048.db2.gz YSLQHRHPEARYDT-QGZVFWFLSA-N 1 0 402.503 -0.294 20 30 HBEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3C[C@]4(C)C(=O)NC(=O)[C@]4(C)C3)CC2)o1 ZINC001196832223 1071743599 /nfs/dbraw/zinc/74/35/99/1071743599.db2.gz NTEVGLQCHLIRPS-KDURUIRLSA-N 1 0 400.439 -0.512 20 30 HBEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[NH+]3C[C@@]4(C)C(=O)NC(=O)[C@]4(C)C3)CC2)o1 ZINC001196832225 1071743377 /nfs/dbraw/zinc/74/33/77/1071743377.db2.gz NTEVGLQCHLIRPS-OALUTQOASA-N 1 0 400.439 -0.512 20 30 HBEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[NH+]3C[C@]4(C)C(=O)NC(=O)[C@@]4(C)C3)CC2)o1 ZINC001196832228 1071743400 /nfs/dbraw/zinc/74/34/00/1071743400.db2.gz NTEVGLQCHLIRPS-RTBURBONSA-N 1 0 400.439 -0.512 20 30 HBEDRO CN(C)S(=O)(=O)c1ccc(N(CC[NH3+])C(=O)c2cnc(C#N)cn2)c2nonc21 ZINC001199669236 1071780983 /nfs/dbraw/zinc/78/09/83/1071780983.db2.gz LPSYSKNQJKYRIM-UHFFFAOYSA-N 1 0 416.423 -0.260 20 30 HBEDRO C[NH+]1CCC(CNC(=O)CCNC(=O)C2N=CC=CC2=O)(N2CCOCC2)CC1 ZINC001299361622 1071913513 /nfs/dbraw/zinc/91/35/13/1071913513.db2.gz NZHQZYIWLHAYOG-HNENSFHCSA-N 1 0 405.499 -0.184 20 30 HBEDRO C[NH+]1CCC(CNC(=O)CCNC(=O)C2N=CC=CC2=O)(N2CCOCC2)CC1 ZINC001299361632 1071913551 /nfs/dbraw/zinc/91/35/51/1071913551.db2.gz NZHQZYIWLHAYOG-VHEBQXMUSA-N 1 0 405.499 -0.184 20 30 HBEDRO