smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)C1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000029164900 1073623133 /nfs/dbraw/zinc/62/31/33/1073623133.db2.gz STPDSLSKQSKBFS-UHFFFAOYSA-N 1 0 433.534 -0.151 20 30 IBEDRO [NH2+]=C(NCCCN1CCOCC1)NCc1ccccc1CS(=O)(=O)N1CCOCC1 ZINC000303869684 1072647208 /nfs/dbraw/zinc/64/72/08/1072647208.db2.gz BAECTOTVKODKBI-UHFFFAOYSA-N 1 0 439.582 -0.025 20 30 IBEDRO CN1CCN(S(=O)(=O)c2ccccc2CNC(=[NH2+])NCCCN2CCOCC2)CC1 ZINC000304736964 1072650377 /nfs/dbraw/zinc/65/03/77/1072650377.db2.gz AIVHLHPUFUVHJE-UHFFFAOYSA-N 1 0 438.598 -0.251 20 30 IBEDRO CC(C)(C)OC(=O)N1CCN2C(NCCC(=O)N[C@@H]3CCS(=O)(=O)C3)=[NH+]C[C@H]2C1 ZINC000305033570 1072650956 /nfs/dbraw/zinc/65/09/56/1072650956.db2.gz RTNFRTQJUPUIMA-KGLIPLIRSA-N 1 0 429.543 -0.440 20 30 IBEDRO CC(C)(C)OC(=O)N1CCN2C(NCCC(=O)N[C@@H]3CCS(=O)(=O)C3)=[NH+]C[C@@H]2C1 ZINC000305033578 1072650829 /nfs/dbraw/zinc/65/08/29/1072650829.db2.gz RTNFRTQJUPUIMA-ZIAGYGMSSA-N 1 0 429.543 -0.440 20 30 IBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)Nc3ccn(C4CC[NH+](C)CC4)n3)CC2)c1C#N ZINC000427383337 1072213215 /nfs/dbraw/zinc/21/32/15/1072213215.db2.gz IZTWXIKVYMUSCB-UHFFFAOYSA-N 1 0 439.524 0.351 20 30 IBEDRO C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccn(C2CC[NH+](C)CC2)n1 ZINC000427585521 1072294191 /nfs/dbraw/zinc/29/41/91/1072294191.db2.gz GSGNQZASXOHEII-HNNXBMFYSA-N 1 0 437.508 0.487 20 30 IBEDRO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccn(C2CC[NH+](C)CC2)n1 ZINC000427585522 1072294134 /nfs/dbraw/zinc/29/41/34/1072294134.db2.gz GSGNQZASXOHEII-OAHLLOKOSA-N 1 0 437.508 0.487 20 30 IBEDRO C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCC2([NH+]3CCOCC3)CCCCC2)c1=O ZINC000428651063 1072962683 /nfs/dbraw/zinc/96/26/83/1072962683.db2.gz WXHDVGDLQIWLBW-UHFFFAOYSA-N 1 0 447.536 -0.305 20 30 IBEDRO CNC(=O)[C@@]1(C)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000430247654 1070822274 /nfs/dbraw/zinc/82/22/74/1070822274.db2.gz DEEIBZJRDNHNJE-FQEVSTJZSA-N 1 0 433.534 -0.151 20 30 IBEDRO CNC(=O)[C@]1(C)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000430247656 1070823251 /nfs/dbraw/zinc/82/32/51/1070823251.db2.gz DEEIBZJRDNHNJE-HXUWFJFHSA-N 1 0 433.534 -0.151 20 30 IBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CC[C@]3(CNC(=O)C3)C2)CC1 ZINC000434744317 1071804183 /nfs/dbraw/zinc/80/41/83/1071804183.db2.gz HTPPHZGMKKCKHQ-FQEVSTJZSA-N 1 0 431.518 -0.397 20 30 IBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CC[C@@]3(CNC(=O)C3)C2)CC1 ZINC000434744318 1071804704 /nfs/dbraw/zinc/80/47/04/1071804704.db2.gz HTPPHZGMKKCKHQ-HXUWFJFHSA-N 1 0 431.518 -0.397 20 30 IBEDRO C[NH+](C)CCCN(CCC#N)C(=O)C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1 ZINC000438756475 1072025468 /nfs/dbraw/zinc/02/54/68/1072025468.db2.gz IYFPACPSSNRLNT-UHFFFAOYSA-N 1 0 432.529 0.313 20 30 IBEDRO COC(=O)CC1([NH2+]CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CCS(=O)(=O)CC1 ZINC000439268762 1072067915 /nfs/dbraw/zinc/06/79/15/1072067915.db2.gz FDVRCJCFYNAWAY-INIZCTEOSA-N 1 0 428.555 -0.221 20 30 IBEDRO COC(=O)CC1([NH2+]CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CCS(=O)(=O)CC1 ZINC000439268763 1072067999 /nfs/dbraw/zinc/06/79/99/1072067999.db2.gz FDVRCJCFYNAWAY-MRXNPFEDSA-N 1 0 428.555 -0.221 20 30 IBEDRO COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1C1CC[NH+](C)CC1 ZINC000440384120 1072143144 /nfs/dbraw/zinc/14/31/44/1072143144.db2.gz BNZYUDLCLLDVOF-UHFFFAOYSA-N 1 0 441.513 -0.093 20 30 IBEDRO CCOC(=O)CNC(=O)C1CC[NH+](CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1 ZINC000441113044 1072747522 /nfs/dbraw/zinc/74/75/22/1072747522.db2.gz LQUIASMHSRVTOB-UHFFFAOYSA-N 1 0 446.508 -0.105 20 30 IBEDRO C[NH+](C)CCNC(=O)Cn1cc(NC(=O)C(=O)N2CC(Oc3ccc(C#N)cc3)C2)cn1 ZINC000442242703 1072410669 /nfs/dbraw/zinc/41/06/69/1072410669.db2.gz NWURFBGECDEKKU-UHFFFAOYSA-N 1 0 439.476 -0.339 20 30 IBEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1 ZINC000442286009 1072418429 /nfs/dbraw/zinc/41/84/29/1072418429.db2.gz AKWXYAPGFGEZSN-UHFFFAOYSA-N 1 0 449.533 -0.488 20 30 IBEDRO C[NH+](C)CCN(Cc1cccc(C#N)c1)S(=O)(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000443466906 1072531086 /nfs/dbraw/zinc/53/10/86/1072531086.db2.gz POLDFBQXBYNZSE-UHFFFAOYSA-N 1 0 429.568 -0.256 20 30 IBEDRO C[NH+](C)CCN(Cc1ccc(C#N)cc1)S(=O)(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000443514728 1072538069 /nfs/dbraw/zinc/53/80/69/1072538069.db2.gz IEYGHWOHHOTMJQ-UHFFFAOYSA-N 1 0 429.568 -0.256 20 30 IBEDRO CN(C)C(=O)Cn1ccc(NC(=O)C(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)n1 ZINC000444502730 1073307267 /nfs/dbraw/zinc/30/72/67/1073307267.db2.gz RBPAVWYSAMFWFN-UHFFFAOYSA-N 1 0 425.493 0.372 20 30 IBEDRO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)CC1(O)CCOCC1 ZINC000444752280 1072656668 /nfs/dbraw/zinc/65/66/68/1072656668.db2.gz HZXNVOHDXIMVSS-UHFFFAOYSA-N 1 0 436.534 -0.136 20 30 IBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+](CCO)C2CCOCC2)CC1 ZINC000444779897 1072657312 /nfs/dbraw/zinc/65/73/12/1072657312.db2.gz ZIKNHGHOKSSMMM-UHFFFAOYSA-N 1 0 436.534 -0.136 20 30 IBEDRO CNC(=O)Cn1nc(NC(=O)C(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)cc1C ZINC000445611262 1073314390 /nfs/dbraw/zinc/31/43/90/1073314390.db2.gz CVKVWSZACPATSK-UHFFFAOYSA-N 1 0 425.493 0.338 20 30 IBEDRO N#Cc1cccnc1-n1cc(NC(=O)C(=O)N2CCN(C(=O)C[NH+]3CCCC3)CC2)cn1 ZINC000460576271 1072562308 /nfs/dbraw/zinc/56/23/08/1072562308.db2.gz BMHCNYCJFSNPIU-UHFFFAOYSA-N 1 0 436.476 -0.156 20 30 IBEDRO Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NCCC[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000460605462 1073120133 /nfs/dbraw/zinc/12/01/33/1073120133.db2.gz HIKYVIKPILFCRD-INIZCTEOSA-N 1 0 438.492 0.090 20 30 IBEDRO Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NCCC[N@@H+]1CCC[C@@H](C(N)=O)C1 ZINC000460605463 1073120148 /nfs/dbraw/zinc/12/01/48/1073120148.db2.gz HIKYVIKPILFCRD-MRXNPFEDSA-N 1 0 438.492 0.090 20 30 IBEDRO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1 ZINC000460718803 1073125591 /nfs/dbraw/zinc/12/55/91/1073125591.db2.gz LWNCCZOXSVDYIV-KRWDZBQOSA-N 1 0 436.476 -0.158 20 30 IBEDRO C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1 ZINC000460718804 1073125498 /nfs/dbraw/zinc/12/54/98/1073125498.db2.gz LWNCCZOXSVDYIV-QGZVFWFLSA-N 1 0 436.476 -0.158 20 30 IBEDRO N#Cc1ccc(C[N@H+]2CCCN(C(=O)CNS(=O)(=O)c3c[nH]c(C(N)=O)c3)CC2)cc1 ZINC000462033358 1073183740 /nfs/dbraw/zinc/18/37/40/1073183740.db2.gz SKACYUDIESWERF-UHFFFAOYSA-N 1 0 444.517 -0.002 20 30 IBEDRO C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(S(=O)(=O)NCC[NH+](C)C)c2)C1=O ZINC000462756936 1072475010 /nfs/dbraw/zinc/47/50/10/1072475010.db2.gz WNBLSKLGAPYBGJ-UHFFFAOYSA-N 1 0 437.478 -0.558 20 30 IBEDRO CC[C@@H](CO)[NH+]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000464760608 1072554895 /nfs/dbraw/zinc/55/48/95/1072554895.db2.gz IZERSQSEIAMJGO-IBGZPJMESA-N 1 0 449.577 -0.220 20 30 IBEDRO CC[C@H](CO)[NH+]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000464760609 1072555042 /nfs/dbraw/zinc/55/50/42/1072555042.db2.gz IZERSQSEIAMJGO-LJQANCHMSA-N 1 0 449.577 -0.220 20 30 IBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCC[C@]3(CNC(=O)C3)C2)CC1 ZINC000464799808 1072555936 /nfs/dbraw/zinc/55/59/36/1072555936.db2.gz AMAOIAOTYUUCGU-NRFANRHFSA-N 1 0 445.545 -0.007 20 30 IBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCC[C@@]3(CNC(=O)C3)C2)CC1 ZINC000464799809 1072556039 /nfs/dbraw/zinc/55/60/39/1072556039.db2.gz AMAOIAOTYUUCGU-OAQYLSRUSA-N 1 0 445.545 -0.007 20 30 IBEDRO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCCC[NH+]1CCN(CCO)CC1 ZINC000465175205 1072572611 /nfs/dbraw/zinc/57/26/11/1072572611.db2.gz ATRPBRHKDDPVQW-GOSISDBHSA-N 1 0 430.557 -0.042 20 30 IBEDRO C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCCC[NH+]1CCN(CCO)CC1 ZINC000465175206 1072572519 /nfs/dbraw/zinc/57/25/19/1072572519.db2.gz ATRPBRHKDDPVQW-SFHVURJKSA-N 1 0 430.557 -0.042 20 30 IBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCC3(CNC(=O)C3)CC2)CC1 ZINC000466923526 1071307271 /nfs/dbraw/zinc/30/72/71/1071307271.db2.gz LFBSLJPQXUHZRO-UHFFFAOYSA-N 1 0 445.545 -0.007 20 30 IBEDRO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1 ZINC000467530757 1074537881 /nfs/dbraw/zinc/53/78/81/1074537881.db2.gz DFESIRQIMRRFQM-UHFFFAOYSA-N 1 0 432.506 -0.146 20 30 IBEDRO C[NH+](C)CCN1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1=O ZINC000468209376 1074563719 /nfs/dbraw/zinc/56/37/19/1074563719.db2.gz HXXMDTDGIWNAOV-KRWDZBQOSA-N 1 0 433.534 -0.199 20 30 IBEDRO C[NH+](C)CCN1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1=O ZINC000468209377 1074563625 /nfs/dbraw/zinc/56/36/25/1074563625.db2.gz HXXMDTDGIWNAOV-QGZVFWFLSA-N 1 0 433.534 -0.199 20 30 IBEDRO C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1 ZINC000468705423 1074585699 /nfs/dbraw/zinc/58/56/99/1074585699.db2.gz BXDIZEWKKWJPIS-UHFFFAOYSA-N 1 0 432.506 -0.146 20 30 IBEDRO C[C@H](CO)[N@@H+]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000469861526 1074629585 /nfs/dbraw/zinc/62/95/85/1074629585.db2.gz KJABKFJODCUMLR-GOSISDBHSA-N 1 0 449.577 -0.220 20 30 IBEDRO C[C@@H](CO)[N@@H+]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000469861527 1074629706 /nfs/dbraw/zinc/62/97/06/1074629706.db2.gz KJABKFJODCUMLR-SFHVURJKSA-N 1 0 449.577 -0.220 20 30 IBEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[NH+]3CCC([C@]4(C)NC(=O)NC4=O)CC3)CC2)o1 ZINC000471042101 1074677603 /nfs/dbraw/zinc/67/76/03/1074677603.db2.gz UDNBLHAOVCYADG-FQEVSTJZSA-N 1 0 429.481 -0.187 20 30 IBEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[NH+]3CCC([C@@]4(C)NC(=O)NC4=O)CC3)CC2)o1 ZINC000471042102 1074677662 /nfs/dbraw/zinc/67/76/62/1074677662.db2.gz UDNBLHAOVCYADG-HXUWFJFHSA-N 1 0 429.481 -0.187 20 30 IBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCC[C@@H](CC(N)=O)C2)CC1 ZINC000472282595 1071153279 /nfs/dbraw/zinc/15/32/79/1071153279.db2.gz FZBYBBZOULPZBJ-INIZCTEOSA-N 1 0 433.534 -0.021 20 30 IBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCC[C@H](CC(N)=O)C2)CC1 ZINC000472282598 1071153378 /nfs/dbraw/zinc/15/33/78/1071153378.db2.gz FZBYBBZOULPZBJ-MRXNPFEDSA-N 1 0 433.534 -0.021 20 30 IBEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000481435163 1073370503 /nfs/dbraw/zinc/37/05/03/1073370503.db2.gz MHEZBTZXPSEWFI-INIZCTEOSA-N 1 0 433.534 -0.008 20 30 IBEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000481435164 1073370490 /nfs/dbraw/zinc/37/04/90/1073370490.db2.gz MHEZBTZXPSEWFI-MRXNPFEDSA-N 1 0 433.534 -0.008 20 30 IBEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000481441866 1073371468 /nfs/dbraw/zinc/37/14/68/1073371468.db2.gz WKVCZHGIIGMHIV-INIZCTEOSA-N 1 0 433.534 -0.008 20 30 IBEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000481441869 1073371453 /nfs/dbraw/zinc/37/14/53/1073371453.db2.gz WKVCZHGIIGMHIV-MRXNPFEDSA-N 1 0 433.534 -0.008 20 30 IBEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1C(=O)N1CCN(C)CC1 ZINC000482172099 1073411753 /nfs/dbraw/zinc/41/17/53/1073411753.db2.gz CCVSEFMUKTZHOH-MAUKXSAKSA-N 1 0 433.534 -0.010 20 30 IBEDRO 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N#C[C@@H]1CN(C(=O)C(=O)NCCC[N@H+]2CCC[C@H](C(N)=O)C2)CCN1Cc1ccccc1 ZINC000586849293 1073676314 /nfs/dbraw/zinc/67/63/14/1073676314.db2.gz AKPTXZSZCLDAEJ-VQTJNVASSA-N 1 0 440.548 -0.073 20 30 IBEDRO N#C[C@@H]1CN(C(=O)C(=O)NCCC[N@H+]2CCC[C@@H](C(N)=O)C2)CCN1Cc1ccccc1 ZINC000586849294 1073676233 /nfs/dbraw/zinc/67/62/33/1073676233.db2.gz AKPTXZSZCLDAEJ-WOJBJXKFSA-N 1 0 440.548 -0.073 20 30 IBEDRO N#Cc1ccc(N2CCC(NC(=O)C(=O)NCCC[N@H+]3CCC[C@H](C(N)=O)C3)CC2)nc1 ZINC000586849366 1073677004 /nfs/dbraw/zinc/67/70/04/1073677004.db2.gz TYDNIFVDXDTTHH-KRWDZBQOSA-N 1 0 441.536 -0.258 20 30 IBEDRO N#Cc1ccc(N2CCC(NC(=O)C(=O)NCCC[N@H+]3CCC[C@@H](C(N)=O)C3)CC2)nc1 ZINC000586849367 1073677129 /nfs/dbraw/zinc/67/71/29/1073677129.db2.gz TYDNIFVDXDTTHH-QGZVFWFLSA-N 1 0 441.536 -0.258 20 30 IBEDRO C[NH+]1CCC(N2CC[C@@H](NC(=O)C(=O)N3CCN(c4ccc(C#N)cn4)CC3)C2)CC1 ZINC000588236444 1072174872 /nfs/dbraw/zinc/17/48/72/1072174872.db2.gz VBRILOCFYLIASW-GOSISDBHSA-N 1 0 425.537 -0.113 20 30 IBEDRO C[NH+]1CCC(N2CC[C@H](NC(=O)C(=O)N3CCN(c4ccc(C#N)cn4)CC3)C2)CC1 ZINC000588236445 1072174715 /nfs/dbraw/zinc/17/47/15/1072174715.db2.gz VBRILOCFYLIASW-SFHVURJKSA-N 1 0 425.537 -0.113 20 30 IBEDRO C[NH+]1CCC(N2CC[C@@H](NC(=O)C(=O)N3CCN(c4cccc(C#N)n4)CC3)C2)CC1 ZINC000588236457 1072174689 /nfs/dbraw/zinc/17/46/89/1072174689.db2.gz XLLRCLVNPYZJRF-GOSISDBHSA-N 1 0 425.537 -0.113 20 30 IBEDRO C[NH+]1CCC(N2CC[C@H](NC(=O)C(=O)N3CCN(c4cccc(C#N)n4)CC3)C2)CC1 ZINC000588236458 1072174751 /nfs/dbraw/zinc/17/47/51/1072174751.db2.gz XLLRCLVNPYZJRF-SFHVURJKSA-N 1 0 425.537 -0.113 20 30 IBEDRO C[NH+]1CCC(N2CC[C@@H](NC(=O)C(=O)N3CCN(c4ncccc4C#N)CC3)C2)CC1 ZINC000588236807 1072174629 /nfs/dbraw/zinc/17/46/29/1072174629.db2.gz FLLGLWDHEHFYSV-GOSISDBHSA-N 1 0 425.537 -0.113 20 30 IBEDRO C[NH+]1CCC(N2CC[C@H](NC(=O)C(=O)N3CCN(c4ncccc4C#N)CC3)C2)CC1 ZINC000588236808 1072174954 /nfs/dbraw/zinc/17/49/54/1072174954.db2.gz FLLGLWDHEHFYSV-SFHVURJKSA-N 1 0 425.537 -0.113 20 30 IBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H]3CCN(C4CC[NH+](C)CC4)C3)CC2)c1C#N ZINC000588236819 1072174983 /nfs/dbraw/zinc/17/49/83/1072174983.db2.gz ILAOEUFUHNPHDX-KRWDZBQOSA-N 1 0 442.568 -0.467 20 30 IBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H]3CCN(C4CC[NH+](C)CC4)C3)CC2)c1C#N ZINC000588236820 1072174780 /nfs/dbraw/zinc/17/47/80/1072174780.db2.gz ILAOEUFUHNPHDX-QGZVFWFLSA-N 1 0 442.568 -0.467 20 30 IBEDRO C[NH+]1CCC(N2CC[C@@H](NC(=O)C(=O)N3CCN(c4cc(C#N)ccn4)CC3)C2)CC1 ZINC000588236903 1072175013 /nfs/dbraw/zinc/17/50/13/1072175013.db2.gz XIARSRZKYPTOJW-GOSISDBHSA-N 1 0 425.537 -0.113 20 30 IBEDRO C[NH+]1CCC(N2CC[C@H](NC(=O)C(=O)N3CCN(c4cc(C#N)ccn4)CC3)C2)CC1 ZINC000588236904 1072175460 /nfs/dbraw/zinc/17/54/60/1072175460.db2.gz XIARSRZKYPTOJW-SFHVURJKSA-N 1 0 425.537 -0.113 20 30 IBEDRO CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCc1ccccc1C[N@@H+]1CC[C@H](O)C1 ZINC000588806855 1072185606 /nfs/dbraw/zinc/18/56/06/1072185606.db2.gz CMDAVQYYVPRLKI-KRWDZBQOSA-N 1 0 439.520 0.138 20 30 IBEDRO CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCc1ccccc1C[N@@H+]1CC[C@@H](O)C1 ZINC000588806856 1073356947 /nfs/dbraw/zinc/35/69/47/1073356947.db2.gz CMDAVQYYVPRLKI-QGZVFWFLSA-N 1 0 439.520 0.138 20 30 IBEDRO C=C(C)C[NH+]1CCC(NC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)CC1 ZINC000592301910 1072245631 /nfs/dbraw/zinc/24/56/31/1072245631.db2.gz DHFJFRUONUFZMA-UHFFFAOYSA-N 1 0 428.603 -0.154 20 30 IBEDRO C=CCN1C(=O)C(=O)N(CC(=O)NCc2cccc(C[N@H+]3CCC[C@H](C(N)=O)C3)c2)C1=O ZINC000594497373 1072264178 /nfs/dbraw/zinc/26/41/78/1072264178.db2.gz KOXNEMVVUOIFOD-KRWDZBQOSA-N 1 0 441.488 -0.023 20 30 IBEDRO C=CCN1C(=O)C(=O)N(CC(=O)NCc2cccc(C[N@H+]3CCC[C@@H](C(N)=O)C3)c2)C1=O ZINC000594497377 1072264163 /nfs/dbraw/zinc/26/41/63/1072264163.db2.gz KOXNEMVVUOIFOD-QGZVFWFLSA-N 1 0 441.488 -0.023 20 30 IBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCC(CC(N)=O)CC2)CC1 ZINC000603684593 1072300111 /nfs/dbraw/zinc/30/01/11/1072300111.db2.gz LLVPSNHFKKIVGD-UHFFFAOYSA-N 1 0 433.534 -0.021 20 30 IBEDRO CC(C)(O)C[NH+]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000609075368 1072440838 /nfs/dbraw/zinc/44/08/38/1072440838.db2.gz UAMDMCGNKUODOP-UHFFFAOYSA-N 1 0 449.577 -0.220 20 30 IBEDRO Cc1ccc(C(=O)N[C@@H]2CC[N@H+](CCN3CCOCC3)C2)cc1S(=O)(=O)NCC#N ZINC000609668171 1072590400 /nfs/dbraw/zinc/59/04/00/1072590400.db2.gz HUBZMCXHJXBQIK-GOSISDBHSA-N 1 0 435.550 -0.067 20 30 IBEDRO Cc1ccc(C(=O)N[C@H]2CC[N@H+](CCN3CCOCC3)C2)cc1S(=O)(=O)NCC#N ZINC000609668172 1072971142 /nfs/dbraw/zinc/97/11/42/1072971142.db2.gz HUBZMCXHJXBQIK-SFHVURJKSA-N 1 0 435.550 -0.067 20 30 IBEDRO CC(C)(CO)[NH+]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000609845847 1072976175 /nfs/dbraw/zinc/97/61/75/1072976175.db2.gz IONPVKYBKAUNSW-UHFFFAOYSA-N 1 0 449.577 -0.220 20 30 IBEDRO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000610684697 1071027559 /nfs/dbraw/zinc/02/75/59/1071027559.db2.gz BFUKBBJMSUESAA-MSOLQXFVSA-N 1 0 428.541 -0.025 20 30 IBEDRO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000610684698 1071027851 /nfs/dbraw/zinc/02/78/51/1071027851.db2.gz BFUKBBJMSUESAA-QZTJIDSGSA-N 1 0 428.541 -0.025 20 30 IBEDRO C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000610684699 1071027656 /nfs/dbraw/zinc/02/76/56/1071027656.db2.gz BFUKBBJMSUESAA-ROUUACIJSA-N 1 0 428.541 -0.025 20 30 IBEDRO C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000610684700 1071027805 /nfs/dbraw/zinc/02/78/05/1071027805.db2.gz BFUKBBJMSUESAA-ZWKOTPCHSA-N 1 0 428.541 -0.025 20 30 IBEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000610808498 1071041263 /nfs/dbraw/zinc/04/12/63/1071041263.db2.gz FIGUVHDIHWBLLN-AEFFLSMTSA-N 1 0 435.550 -0.252 20 30 IBEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000610808499 1071041005 /nfs/dbraw/zinc/04/10/05/1071041005.db2.gz FIGUVHDIHWBLLN-FUHWJXTLSA-N 1 0 435.550 -0.252 20 30 IBEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000610808500 1071041877 /nfs/dbraw/zinc/04/18/77/1071041877.db2.gz FIGUVHDIHWBLLN-SJLPKXTDSA-N 1 0 435.550 -0.252 20 30 IBEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000610808501 1071041641 /nfs/dbraw/zinc/04/16/41/1071041641.db2.gz FIGUVHDIHWBLLN-WMZOPIPTSA-N 1 0 435.550 -0.252 20 30 IBEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000610808502 1071041770 /nfs/dbraw/zinc/04/17/70/1071041770.db2.gz FPSRERCXTGLWCJ-AEFFLSMTSA-N 1 0 435.550 -0.252 20 30 IBEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000610808503 1071041739 /nfs/dbraw/zinc/04/17/39/1071041739.db2.gz FPSRERCXTGLWCJ-FUHWJXTLSA-N 1 0 435.550 -0.252 20 30 IBEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000610808504 1071041698 /nfs/dbraw/zinc/04/16/98/1071041698.db2.gz FPSRERCXTGLWCJ-SJLPKXTDSA-N 1 0 435.550 -0.252 20 30 IBEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000610808505 1071041903 /nfs/dbraw/zinc/04/19/03/1071041903.db2.gz FPSRERCXTGLWCJ-WMZOPIPTSA-N 1 0 435.550 -0.252 20 30 IBEDRO Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC([N@@H+]4CCC[C@@H]4C(N)=O)CC3)CC2)o1 ZINC000611244322 1073367167 /nfs/dbraw/zinc/36/71/67/1073367167.db2.gz VNBSGEJNBLMURV-GOSISDBHSA-N 1 0 429.525 -0.083 20 30 IBEDRO Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC([N@@H+]4CCC[C@H]4C(N)=O)CC3)CC2)o1 ZINC000611244323 1073367024 /nfs/dbraw/zinc/36/70/24/1073367024.db2.gz VNBSGEJNBLMURV-SFHVURJKSA-N 1 0 429.525 -0.083 20 30 IBEDRO CC1(C)CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC[N@@H+]1CCO ZINC000614920125 1072955874 /nfs/dbraw/zinc/95/58/74/1072955874.db2.gz DYGDSAHEXZDTLB-UHFFFAOYSA-N 1 0 449.577 -0.220 20 30 IBEDRO Cc1nn(C)c(N2CCN(C(=O)N[C@@H]3CC[N@H+](CCN4CCOCC4)C3)CC2)c1C#N ZINC000615955262 1072995049 /nfs/dbraw/zinc/99/50/49/1072995049.db2.gz FSLWBXXKEZQFNT-GOSISDBHSA-N 1 0 430.557 -0.162 20 30 IBEDRO Cc1nn(C)c(N2CCN(C(=O)N[C@H]3CC[N@H+](CCN4CCOCC4)C3)CC2)c1C#N ZINC000615955263 1072995258 /nfs/dbraw/zinc/99/52/58/1072995258.db2.gz FSLWBXXKEZQFNT-SFHVURJKSA-N 1 0 430.557 -0.162 20 30 IBEDRO COC1(CO)CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000618551024 1073019408 /nfs/dbraw/zinc/01/94/08/1073019408.db2.gz MFXZBIUYCYDWHU-UHFFFAOYSA-N 1 0 436.534 -0.136 20 30 IBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCC[N@@H+]2CCc3ccccc3C2)CC1 ZINC000670990414 1073022043 /nfs/dbraw/zinc/02/20/43/1073022043.db2.gz AKLZRZHWPMIBFR-UHFFFAOYSA-N 1 0 427.549 -0.003 20 30 IBEDRO O=C(NC1CC1)[C@H](O)C1CCN(CC#CC[NH+]2CCC([C@@H](O)C(=O)NC3CC3)CC2)CC1 ZINC000671243503 1073047746 /nfs/dbraw/zinc/04/77/46/1073047746.db2.gz RCLUFTCAEWGCGX-FGZHOGPDSA-N 1 0 446.592 -0.307 20 30 IBEDRO O=C(NC1CC1)[C@@H](O)C1CCN(CC#CC[NH+]2CCC([C@H](O)C(=O)NC3CC3)CC2)CC1 ZINC000671243506 1073047602 /nfs/dbraw/zinc/04/76/02/1073047602.db2.gz RCLUFTCAEWGCGX-VXKWHMMOSA-N 1 0 446.592 -0.307 20 30 IBEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)CC1 ZINC000672356973 1073166398 /nfs/dbraw/zinc/16/63/98/1073166398.db2.gz YQPKQLWRCMNWEO-GOSISDBHSA-N 1 0 442.582 -0.204 20 30 IBEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)CC1 ZINC000672356974 1073166405 /nfs/dbraw/zinc/16/64/05/1073166405.db2.gz YQPKQLWRCMNWEO-SFHVURJKSA-N 1 0 442.582 -0.204 20 30 IBEDRO COCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CC(C)(C)C[NH+](C)C ZINC000727162546 1073373607 /nfs/dbraw/zinc/37/36/07/1073373607.db2.gz JUISNTATHMIQMW-UHFFFAOYSA-N 1 0 446.577 -0.503 20 30 IBEDRO O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000728552113 1071154423 /nfs/dbraw/zinc/15/44/23/1071154423.db2.gz UGVMOILLMMMWNW-UHFFFAOYSA-N 1 0 433.534 -0.118 20 30 IBEDRO CC(=O)NCCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccc(C(N)=O)cc1 ZINC000730144659 1073387264 /nfs/dbraw/zinc/38/72/64/1073387264.db2.gz PRHGSSPUYDPBPW-INIZCTEOSA-N 1 0 448.549 -0.079 20 30 IBEDRO 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426.558 -0.106 20 30 IBEDRO CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N(C)C[C@@H]1C[NH2+]CCO1 ZINC001157720651 1073165784 /nfs/dbraw/zinc/16/57/84/1073165784.db2.gz NQSKVJUIQJIXTP-MHORFTMASA-N 1 0 426.558 -0.106 20 30 IBEDRO CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N(C)C[C@H]1C[NH2+]CCO1 ZINC001157720652 1073166218 /nfs/dbraw/zinc/16/62/18/1073166218.db2.gz NQSKVJUIQJIXTP-OWSLCNJRSA-N 1 0 426.558 -0.106 20 30 IBEDRO CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N(C)C[C@@H]1C[NH2+]CCO1 ZINC001157720653 1073166191 /nfs/dbraw/zinc/16/61/91/1073166191.db2.gz NQSKVJUIQJIXTP-XSLAGTTESA-N 1 0 426.558 -0.106 20 30 IBEDRO CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N1CCO[C@@H]2C[NH2+]C[C@@H]2C1 ZINC001158168347 1073172476 /nfs/dbraw/zinc/17/24/76/1073172476.db2.gz VCQLWEQFMZWZES-LFDJNIOPSA-N 1 0 438.569 -0.106 20 30 IBEDRO CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N1CCO[C@@H]2C[NH2+]C[C@@H]2C1 ZINC001158168348 1073172815 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426.473 -0.247 20 30 IBEDRO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)C4=NO[C@@H]5C[NH2+]C[C@H]45)C3)OCC2=O)cc1 ZINC001158941754 1073191628 /nfs/dbraw/zinc/19/16/28/1073191628.db2.gz LJFZGDOVWBTKTG-CSODHUTKSA-N 1 0 425.445 -0.507 20 30 IBEDRO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)C4=NO[C@@H]5C[NH2+]C[C@H]45)C3)OCC2=O)cc1 ZINC001158941757 1073191589 /nfs/dbraw/zinc/19/15/89/1073191589.db2.gz LJFZGDOVWBTKTG-FVJLSDCUSA-N 1 0 425.445 -0.507 20 30 IBEDRO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)CNC(=O)[C@@H]4CCC[NH2+]4)C3)OCC2=O)cc1 ZINC001158941770 1073191606 /nfs/dbraw/zinc/19/16/06/1073191606.db2.gz LSTFGOKKMCSZLI-AVRDEDQJSA-N 1 0 441.488 -0.613 20 30 IBEDRO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)CNC(=O)[C@@H]4CCC[NH2+]4)C3)OCC2=O)cc1 ZINC001158941771 1073191567 /nfs/dbraw/zinc/19/15/67/1073191567.db2.gz LSTFGOKKMCSZLI-PGRDOPGGSA-N 1 0 441.488 -0.613 20 30 IBEDRO COC(=O)CC[C@@H]([NH3+])C(=O)N1CCOC[C@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158941784 1073191533 /nfs/dbraw/zinc/19/15/33/1073191533.db2.gz MCOIYKQCQYLMIP-DYESRHJHSA-N 1 0 430.461 -0.200 20 30 IBEDRO COC(=O)CC[C@H]([NH3+])C(=O)N1CCOC[C@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158941785 1073191685 /nfs/dbraw/zinc/19/16/85/1073191685.db2.gz MCOIYKQCQYLMIP-LAUBAEHRSA-N 1 0 430.461 -0.200 20 30 IBEDRO COC(=O)CC[C@@H]([NH3+])C(=O)N1CCOC[C@@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158941786 1073191552 /nfs/dbraw/zinc/19/15/52/1073191552.db2.gz MCOIYKQCQYLMIP-UTKZUKDTSA-N 1 0 430.461 -0.200 20 30 IBEDRO COC(=O)CC[C@H]([NH3+])C(=O)N1CCOC[C@@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158941787 1073191709 /nfs/dbraw/zinc/19/17/09/1073191709.db2.gz MCOIYKQCQYLMIP-UWJYYQICSA-N 1 0 430.461 -0.200 20 30 IBEDRO Cn1cncc1C[C@H]([NH3+])C(=O)N1CCOC[C@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158941838 1073191521 /nfs/dbraw/zinc/19/15/21/1073191521.db2.gz MVSZHGFCAXHDPE-SIKLNZKXSA-N 1 0 438.488 -0.177 20 30 IBEDRO Cn1cncc1C[C@H]([NH3+])C(=O)N1CCOC[C@@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158941840 1073191692 /nfs/dbraw/zinc/19/16/92/1073191692.db2.gz MVSZHGFCAXHDPE-UGKGYDQZSA-N 1 0 438.488 -0.177 20 30 IBEDRO CCOC(=O)C1(C(=O)N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)C[NH2+]C1 ZINC001158942048 1073191673 /nfs/dbraw/zinc/19/16/73/1073191673.db2.gz NVKRGAGJIRSEMG-NRFANRHFSA-N 1 0 442.472 -0.328 20 30 IBEDRO CCOC(=O)C1(C(=O)N2CCOC[C@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)C[NH2+]C1 ZINC001158942055 1073192084 /nfs/dbraw/zinc/19/20/84/1073192084.db2.gz NVKRGAGJIRSEMG-OAQYLSRUSA-N 1 0 442.472 -0.328 20 30 IBEDRO C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N1CCOC[C@@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158942243 1073192173 /nfs/dbraw/zinc/19/21/73/1073192173.db2.gz OYBLZDPPGAZWKL-GXZWQRSESA-N 1 0 429.477 -0.629 20 30 IBEDRO C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N1CCOC[C@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158942248 1073192140 /nfs/dbraw/zinc/19/21/40/1073192140.db2.gz OYBLZDPPGAZWKL-VFCRVFHLSA-N 1 0 429.477 -0.629 20 30 IBEDRO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@@H]4CCCN4C(=O)C[NH3+])C3)OCC2=O)cc1 ZINC001158942479 1073192112 /nfs/dbraw/zinc/19/21/12/1073192112.db2.gz RCUAIYUGAQCQEA-AVRDEDQJSA-N 1 0 441.488 -0.531 20 30 IBEDRO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@@H]4CCCN4C(=O)C[NH3+])C3)OCC2=O)cc1 ZINC001158942482 1073192161 /nfs/dbraw/zinc/19/21/61/1073192161.db2.gz RCUAIYUGAQCQEA-PGRDOPGGSA-N 1 0 441.488 -0.531 20 30 IBEDRO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@H]4C[NH2+][C@@H]5CCO[C@@H]54)C3)OCC2=O)cc1 ZINC001158942593 1073192158 /nfs/dbraw/zinc/19/21/58/1073192158.db2.gz RXPVDLXDKDUPQW-IKLNAOFOSA-N 1 0 426.473 -0.104 20 30 IBEDRO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@H]4C[NH2+][C@@H]5CCO[C@@H]54)C3)OCC2=O)cc1 ZINC001158942598 1073192170 /nfs/dbraw/zinc/19/21/70/1073192170.db2.gz RXPVDLXDKDUPQW-XHYAQGIWSA-N 1 0 426.473 -0.104 20 30 IBEDRO C[C@]1(C(=O)N2CCOC[C@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)CC[NH2+]C[C@H]1O ZINC001158942816 1073192126 /nfs/dbraw/zinc/19/21/26/1073192126.db2.gz SPUMYILQEICGQR-BVYCBKJFSA-N 1 0 428.489 -0.120 20 30 IBEDRO C[C@]1(C(=O)N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)CC[NH2+]C[C@H]1O ZINC001158942821 1073192109 /nfs/dbraw/zinc/19/21/09/1073192109.db2.gz SPUMYILQEICGQR-COPCDDAFSA-N 1 0 428.489 -0.120 20 30 IBEDRO C[C@]1(C(=O)N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)CC[NH2+]C[C@@H]1O ZINC001158942823 1073192130 /nfs/dbraw/zinc/19/21/30/1073192130.db2.gz SPUMYILQEICGQR-NYVOZVTQSA-N 1 0 428.489 -0.120 20 30 IBEDRO C[C@]1(C(=O)N2CCOC[C@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)CC[NH2+]C[C@@H]1O ZINC001158942825 1073192181 /nfs/dbraw/zinc/19/21/81/1073192181.db2.gz SPUMYILQEICGQR-YUXAGFNASA-N 1 0 428.489 -0.120 20 30 IBEDRO C[S@@](=O)CC[C@H]([NH3+])C(=O)N1CCOC[C@@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158942926 1073192101 /nfs/dbraw/zinc/19/21/01/1073192101.db2.gz UBGMSNRJIRGMCC-AONWTGMDSA-N 1 0 434.518 -0.385 20 30 IBEDRO C[S@](=O)CC[C@H]([NH3+])C(=O)N1CCOC[C@@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158942929 1073192148 /nfs/dbraw/zinc/19/21/48/1073192148.db2.gz UBGMSNRJIRGMCC-FSKXATTISA-N 1 0 434.518 -0.385 20 30 IBEDRO C[S@@](=O)CC[C@H]([NH3+])C(=O)N1CCOC[C@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158942931 1073192106 /nfs/dbraw/zinc/19/21/06/1073192106.db2.gz UBGMSNRJIRGMCC-GSSBPKBBSA-N 1 0 434.518 -0.385 20 30 IBEDRO C[S@](=O)CC[C@H]([NH3+])C(=O)N1CCOC[C@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158942933 1073192099 /nfs/dbraw/zinc/19/20/99/1073192099.db2.gz UBGMSNRJIRGMCC-IEYFXREMSA-N 1 0 434.518 -0.385 20 30 IBEDRO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)COCCOCC[NH3+])C3)OCC2=O)cc1 ZINC001158943020 1073192105 /nfs/dbraw/zinc/19/21/05/1073192105.db2.gz UMAFHNXLNPPPME-NRFANRHFSA-N 1 0 432.477 -0.489 20 30 IBEDRO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)COCCOCC[NH3+])C3)OCC2=O)cc1 ZINC001158943022 1073192134 /nfs/dbraw/zinc/19/21/34/1073192134.db2.gz UMAFHNXLNPPPME-OAQYLSRUSA-N 1 0 432.477 -0.489 20 30 IBEDRO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)/C=C/C(=O)NCC[NH3+])C3)OCC2=O)cc1 ZINC001158943098 1073192103 /nfs/dbraw/zinc/19/21/03/1073192103.db2.gz VSBNKPVBIKOSEL-LYSGITKLSA-N 1 0 427.461 -0.850 20 30 IBEDRO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)/C=C/C(=O)NCC[NH3+])C3)OCC2=O)cc1 ZINC001158943099 1073192576 /nfs/dbraw/zinc/19/25/76/1073192576.db2.gz VSBNKPVBIKOSEL-YAQIIAKESA-N 1 0 427.461 -0.850 20 30 IBEDRO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@H]([NH3+])CCCNC(N)=O)C3)OCC2=O)cc1 ZINC001158943104 1073192652 /nfs/dbraw/zinc/19/26/52/1073192652.db2.gz VVGBWGNRKZUTKN-DYESRHJHSA-N 1 0 444.492 -0.705 20 30 IBEDRO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@@H]([NH3+])CCCNC(N)=O)C3)OCC2=O)cc1 ZINC001158943105 1073192620 /nfs/dbraw/zinc/19/26/20/1073192620.db2.gz VVGBWGNRKZUTKN-LAUBAEHRSA-N 1 0 444.492 -0.705 20 30 IBEDRO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@H]([NH3+])CCCNC(N)=O)C3)OCC2=O)cc1 ZINC001158943106 1073192676 /nfs/dbraw/zinc/19/26/76/1073192676.db2.gz VVGBWGNRKZUTKN-UTKZUKDTSA-N 1 0 444.492 -0.705 20 30 IBEDRO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@@H]([NH3+])CCCNC(N)=O)C3)OCC2=O)cc1 ZINC001158943107 1073192528 /nfs/dbraw/zinc/19/25/28/1073192528.db2.gz VVGBWGNRKZUTKN-UWJYYQICSA-N 1 0 444.492 -0.705 20 30 IBEDRO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@]45C[NH2+]C[C@H]4COC5)C3)OCC2=O)cc1 ZINC001158943108 1073192635 /nfs/dbraw/zinc/19/26/35/1073192635.db2.gz VVHDJSALADNMFV-HSQYWUDLSA-N 1 0 426.473 -0.245 20 30 IBEDRO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@]45C[NH2+]C[C@H]4COC5)C3)OCC2=O)cc1 ZINC001158943109 1073192520 /nfs/dbraw/zinc/19/25/20/1073192520.db2.gz VVHDJSALADNMFV-WTOYTKOKSA-N 1 0 426.473 -0.245 20 30 IBEDRO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@@H]4C[C@H]5C[NH2+]C[C@H]5N4)C3)OCC2=O)cc1 ZINC001158943510 1073192628 /nfs/dbraw/zinc/19/26/28/1073192628.db2.gz WNAWXQASUBBNOE-FAGZOMQFSA-N 1 0 425.489 -0.531 20 30 IBEDRO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@@H]4C[C@H]5C[NH2+]C[C@H]5N4)C3)OCC2=O)cc1 ZINC001158943511 1073192608 /nfs/dbraw/zinc/19/26/08/1073192608.db2.gz WNAWXQASUBBNOE-UYZIEWPDSA-N 1 0 425.489 -0.531 20 30 IBEDRO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@@]45CC[C@@H](N4)[C@H]([NH3+])C5)C3)OCC2=O)cc1 ZINC001158943512 1073192640 /nfs/dbraw/zinc/19/26/40/1073192640.db2.gz WPFCHHPQVNDBDS-UBBRYJJRSA-N 1 0 425.489 -0.259 20 30 IBEDRO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@@]45CC[C@@H](N4)[C@H]([NH3+])C5)C3)OCC2=O)cc1 ZINC001158943513 1073192557 /nfs/dbraw/zinc/19/25/57/1073192557.db2.gz WPFCHHPQVNDBDS-YHBROIRLSA-N 1 0 425.489 -0.259 20 30 IBEDRO CC(=O)O[C@@H]1C[NH2+]C[C@@H]1C(=O)N1CCOC[C@@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158943907 1073192536 /nfs/dbraw/zinc/19/25/36/1073192536.db2.gz YDXMXALBTDLEIH-JQVVWYNYSA-N 1 0 442.472 -0.330 20 30 IBEDRO CC(=O)O[C@@H]1C[NH2+]C[C@H]1C(=O)N1CCOC[C@@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158943908 1073192505 /nfs/dbraw/zinc/19/25/05/1073192505.db2.gz YDXMXALBTDLEIH-KNKQGSTJSA-N 1 0 442.472 -0.330 20 30 IBEDRO CC(=O)O[C@@H]1C[NH2+]C[C@@H]1C(=O)N1CCOC[C@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158943909 1073192515 /nfs/dbraw/zinc/19/25/15/1073192515.db2.gz YDXMXALBTDLEIH-NNMXDRDESA-N 1 0 442.472 -0.330 20 30 IBEDRO CC(=O)O[C@@H]1C[NH2+]C[C@H]1C(=O)N1CCOC[C@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158943910 1073192604 /nfs/dbraw/zinc/19/26/04/1073192604.db2.gz YDXMXALBTDLEIH-WOIUINJBSA-N 1 0 442.472 -0.330 20 30 IBEDRO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)CNC4CC[NH2+]CC4)C3)OCC2=O)cc1 ZINC001158944119 1073192543 /nfs/dbraw/zinc/19/25/43/1073192543.db2.gz ZSXQHJCLBPZGDO-JOCHJYFZSA-N 1 0 427.505 -0.139 20 30 IBEDRO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)CNC4CC[NH2+]CC4)C3)OCC2=O)cc1 ZINC001158944121 1073192599 /nfs/dbraw/zinc/19/25/99/1073192599.db2.gz ZSXQHJCLBPZGDO-QFIPXVFZSA-N 1 0 427.505 -0.139 20 30 IBEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1ncccc1C#N)c(N)nc2=O ZINC001158980271 1073193449 /nfs/dbraw/zinc/19/34/49/1073193449.db2.gz JYTKXXIEVJJNGZ-ZDUSSCGKSA-N 1 0 426.437 -0.068 20 30 IBEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1ccc(C#N)cn1)c(N)nc2=O ZINC001158980919 1073194245 /nfs/dbraw/zinc/19/42/45/1073194245.db2.gz WFBDUTLPPINNSQ-AWEZNQCLSA-N 1 0 426.437 -0.068 20 30 IBEDRO CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2CCO[C@H]3[C@H](OCC(=O)N4CCCC4)CC[C@@H]32)C1 ZINC001159091872 1073198951 /nfs/dbraw/zinc/19/89/51/1073198951.db2.gz WAARUFAYVGVHAM-QYXWGXCQSA-N 1 0 445.538 -0.910 20 30 IBEDRO CC(=O)NC[C@@H]1c2ncn(C(C)C)c2CCN1C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1 ZINC001159125520 1073200750 /nfs/dbraw/zinc/20/07/50/1073200750.db2.gz HDRFIZIKWJGKGV-IJEWVQPXSA-N 1 0 427.527 -0.267 20 30 IBEDRO CC(=O)NC[C@H]1c2ncn(C(C)C)c2CCN1C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1 ZINC001159125521 1073200985 /nfs/dbraw/zinc/20/09/85/1073200985.db2.gz HDRFIZIKWJGKGV-YCPHGPKFSA-N 1 0 427.527 -0.267 20 30 IBEDRO C#CC[C@]1(C(=O)N2CCC3(CN(S(C)(=O)=O)C[C@]34CCN(C)C4=O)CC2)CCC[NH2+]1 ZINC001159189289 1073203601 /nfs/dbraw/zinc/20/36/01/1073203601.db2.gz CMFSNRZBPNHMGS-LEWJYISDSA-N 1 0 436.578 -0.136 20 30 IBEDRO C#CC[C@]1(C(=O)N2CCC3(CN(S(C)(=O)=O)C[C@@]34CCN(C)C4=O)CC2)CCC[NH2+]1 ZINC001159189290 1073203833 /nfs/dbraw/zinc/20/38/33/1073203833.db2.gz CMFSNRZBPNHMGS-NHCUHLMSSA-N 1 0 436.578 -0.136 20 30 IBEDRO CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N(Cc2cnc3n2CC[NH2+]CC3)c2ccccn2)C1 ZINC001159235105 1073207676 /nfs/dbraw/zinc/20/76/76/1073207676.db2.gz SCKHUNBJPDTVQH-CVEARBPZSA-N 1 0 434.522 -0.336 20 30 IBEDRO CO[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)[C@@H]2C[N@H+](Cc3cccnc3)C[C@@H]21 ZINC001159316607 1073209455 /nfs/dbraw/zinc/20/94/55/1073209455.db2.gz KFNPVRGLRNYWFQ-ICBNADEASA-N 1 0 438.550 -0.164 20 30 IBEDRO CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2CCn3nnc(COCc4cccnc4)c3C2)C1 ZINC001159318702 1073209409 /nfs/dbraw/zinc/20/94/09/1073209409.db2.gz VLDUZOXFVMIOJL-CABCVRRESA-N 1 0 436.494 -0.561 20 30 IBEDRO C=CCOCc1nn(C)c2c1CN(C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])CC2 ZINC001159388230 1073211133 /nfs/dbraw/zinc/21/11/33/1073211133.db2.gz MHBPZDNHWHBUKH-KSSFIOAISA-N 1 0 432.525 -0.538 20 30 IBEDRO CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2CCCn3nnc(CNc4cccnc4)c3C2)C1 ZINC001159389081 1073210989 /nfs/dbraw/zinc/21/09/89/1073210989.db2.gz WNMPHBVPKAZTCJ-CABCVRRESA-N 1 0 435.510 -0.276 20 30 IBEDRO CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2C[C@@H]3COC[C@]3(COc3ncccc3F)C2)C1 ZINC001159412740 1073213654 /nfs/dbraw/zinc/21/36/54/1073213654.db2.gz XCAPBSAPRNSTIM-ONUSSAAZSA-N 1 0 429.470 -0.219 20 30 IBEDRO CN(Cc1cccnc1)[C@@H]1CN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)[C@@H]2CCCO[C@H]12 ZINC001159424947 1073214308 /nfs/dbraw/zinc/21/43/08/1073214308.db2.gz NQXLLVXXXZIHSI-ZRSRNVLSSA-N 1 0 438.550 -0.022 20 30 IBEDRO CN(C)C(=O)NC[C@H]1CCC[C@]2(CCN(C(=O)[C@@H]3C[C@@H](OS(C)(=O)=O)C[NH2+]3)C2)O1 ZINC001159450902 1073215139 /nfs/dbraw/zinc/21/51/39/1073215139.db2.gz RTYGISWUBLJCCH-ZXFNITATSA-N 1 0 432.543 -0.496 20 30 IBEDRO Cc1nc(N(C)C)nc2c1COC[C@]21CCN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)C1 ZINC001159471657 1073218033 /nfs/dbraw/zinc/21/80/33/1073218033.db2.gz JGLHNCOOVHJPMO-FRIZHTMISA-N 1 0 439.538 -0.442 20 30 IBEDRO Cc1nc(N(C)C)nc2c1COC[C@@]21CCN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)C1 ZINC001159471659 1073218120 /nfs/dbraw/zinc/21/81/20/1073218120.db2.gz JGLHNCOOVHJPMO-WTANOLMUSA-N 1 0 439.538 -0.442 20 30 IBEDRO CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2Cc3ccnn3C[C@H](C(=O)N3CCCC3)C2)C1 ZINC001159493950 1073220026 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CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2CC[C@@H]3CN(C(=O)c4ccco4)CCO[C@@H]3C2)C1 ZINC001159677485 1073230836 /nfs/dbraw/zinc/23/08/36/1073230836.db2.gz KDRYBRGUPCBFQR-PNBKFKSVSA-N 1 0 441.506 -0.324 20 30 IBEDRO CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N(c2ccccn2)c2ccnc([C@@H]3COCCN3)n2)C1 ZINC001159720338 1073232092 /nfs/dbraw/zinc/23/20/92/1073232092.db2.gz AHIZTBCGNXLFJY-ILXRZTDVSA-N 1 0 448.505 -0.096 20 30 IBEDRO CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N(c2ccccn2)c2ccnc([C@H]3COCCN3)n2)C1 ZINC001159720339 1073232063 /nfs/dbraw/zinc/23/20/63/1073232063.db2.gz AHIZTBCGNXLFJY-QLFBSQMISA-N 1 0 448.505 -0.096 20 30 IBEDRO CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2C[C@H]3OCC(=O)N(c4cccc(F)c4)[C@@H]3C2)C1 ZINC001159749628 1073233451 /nfs/dbraw/zinc/23/34/51/1073233451.db2.gz FASWDRQNSCWFID-QKPAOTATSA-N 1 0 427.454 -0.525 20 30 IBEDRO CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2C[C@@H]3COC[C@@H](CC(=O)NCC4CC4)[C@@H]3C2)C1 ZINC001159766200 1073233800 /nfs/dbraw/zinc/23/38/00/1073233800.db2.gz 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CC(=O)N1[C@H](Cn2cccn2)C[C@@H]2CN(C(=O)[C@@H]3C[C@@H](OS(C)(=O)=O)C[NH2+]3)CC[C@@H]21 ZINC001160172761 1073248794 /nfs/dbraw/zinc/24/87/94/1073248794.db2.gz GDXXIEOWKOZIJV-WKULXVSPSA-N 1 0 439.538 -0.572 20 30 IBEDRO CC(C)C(=O)N1CCN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)C[C@]2(CCCC(=O)N2)C1 ZINC001160193849 1073250053 /nfs/dbraw/zinc/25/00/53/1073250053.db2.gz RXJQNLVEEALANF-VCBZYWHSSA-N 1 0 444.554 -0.941 20 30 IBEDRO CC(C)C(=O)N1CCN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)C[C@@]2(CCCC(=O)N2)C1 ZINC001160193852 1073250068 /nfs/dbraw/zinc/25/00/68/1073250068.db2.gz RXJQNLVEEALANF-ZRGWGRIASA-N 1 0 444.554 -0.941 20 30 IBEDRO CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2C[C@H]3c4ccccc4N(S(C)(=O)=O)C[C@@H]3C2)C1 ZINC001160201821 1073250121 /nfs/dbraw/zinc/25/01/21/1073250121.db2.gz ITMMGGFWLPPILL-XNISGKROSA-N 1 0 443.547 -0.285 20 30 IBEDRO CCOC[C@@H]1C(=O)N(CC)CC12CCN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1)CC2 ZINC001160271502 1073252425 /nfs/dbraw/zinc/25/24/25/1073252425.db2.gz 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ZINC001160414953 1073260524 /nfs/dbraw/zinc/26/05/24/1073260524.db2.gz IFUKMSUXHUMPSJ-DISONHOPSA-N 1 0 442.538 -0.245 20 30 IBEDRO C=CCN1CCN(C(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)CF)CC1 ZINC001160432475 1073261903 /nfs/dbraw/zinc/26/19/03/1073261903.db2.gz XDXZNTQPIGGDGB-MPGHIAIKSA-N 1 0 427.521 -0.782 20 30 IBEDRO Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@@H](OS(C)(=O)=O)C[NH2+]3)CC2)cc1 ZINC001160436151 1073261983 /nfs/dbraw/zinc/26/19/83/1073261983.db2.gz HSWQBNAWLCTLNE-ZBFHGGJFSA-N 1 0 431.536 -0.465 20 30 IBEDRO CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)C1 ZINC001160478406 1073263571 /nfs/dbraw/zinc/26/35/71/1073263571.db2.gz SQAZRVKEBAIZAE-BDAKNGLRSA-N 1 0 429.446 -0.088 20 30 IBEDRO CC(C)[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(CCC#N)CC1 ZINC001160483544 1073263419 /nfs/dbraw/zinc/26/34/19/1073263419.db2.gz KENVYNJOWLIGOY-FPOVZHCZSA-N 1 0 442.564 -0.129 20 30 IBEDRO 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440.497 -0.213 20 30 IBEDRO CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@@](C)([NH3+])CO ZINC001160981623 1073274608 /nfs/dbraw/zinc/27/46/08/1073274608.db2.gz IFFZONXUHLGSEP-AVYPCKFXSA-N 1 0 425.505 -0.222 20 30 IBEDRO CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)CNC(=O)C[NH3+] ZINC001160981913 1073274512 /nfs/dbraw/zinc/27/45/12/1073274512.db2.gz POHWGFKJHNOKLN-GJZGRUSLSA-N 1 0 438.504 -0.856 20 30 IBEDRO C[C@@H](O)[C@H]([NH3+])C(=O)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(C)(C)CC(=O)N1CCCC1 ZINC001160981918 1073274566 /nfs/dbraw/zinc/27/45/66/1073274566.db2.gz PUYHNPUOSJXCSC-LLDVTBCESA-N 1 0 425.505 -0.223 20 30 IBEDRO CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC001160983994 1073274424 /nfs/dbraw/zinc/27/44/24/1073274424.db2.gz CXMQFTVEJQNIEM-MWDXBVQZSA-N 1 0 437.516 -0.209 20 30 IBEDRO CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC001160983995 1073274985 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CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@@]1(N)CC[NH2+]C1 ZINC001160984960 1073275001 /nfs/dbraw/zinc/27/50/01/1073275001.db2.gz UBCCNPWGJLQSLG-CKJXQJPGSA-N 1 0 436.532 -0.241 20 30 IBEDRO CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@]1(N)CC[NH2+]C1 ZINC001160984961 1073274991 /nfs/dbraw/zinc/27/49/91/1073274991.db2.gz UBCCNPWGJLQSLG-QYWGDWMGSA-N 1 0 436.532 -0.241 20 30 IBEDRO CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@H]1[NH2+]CC[C@@H]1O ZINC001160985100 1073274899 /nfs/dbraw/zinc/27/48/99/1073274899.db2.gz VTKSJLJRVUAVCI-FPXQBCRKSA-N 1 0 437.516 -0.209 20 30 IBEDRO CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@H]1[NH2+]CC[C@H]1O ZINC001160985101 1073274933 /nfs/dbraw/zinc/27/49/33/1073274933.db2.gz VTKSJLJRVUAVCI-GGXPGOJBSA-N 1 0 437.516 -0.209 20 30 IBEDRO CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@H]1C[NH2+]C[C@H]1O ZINC001160985130 1073275012 /nfs/dbraw/zinc/27/50/12/1073275012.db2.gz 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1073289593 /nfs/dbraw/zinc/28/95/93/1073289593.db2.gz DSIGZWKOLSEVBA-OAHLLOKOSA-N 1 0 443.504 -0.480 20 30 IBEDRO C=CCOC(=O)N[C@@H]1CCCN(C(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C1 ZINC001161536913 1073290247 /nfs/dbraw/zinc/29/02/47/1073290247.db2.gz LKMUFWVMXNRLKD-NJAFHUGGSA-N 1 0 434.493 -0.358 20 30 IBEDRO C=CCOC(=O)N[C@H]1CCCN(C(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C1 ZINC001161536915 1073289972 /nfs/dbraw/zinc/28/99/72/1073289972.db2.gz LKMUFWVMXNRLKD-SZMVWBNQSA-N 1 0 434.493 -0.358 20 30 IBEDRO CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])Nc1nccnc1C#N)C(N)=O ZINC001162855550 1073300937 /nfs/dbraw/zinc/30/09/37/1073300937.db2.gz HIXOEWALTMZVGJ-XIRDDKMYSA-N 1 0 444.540 -0.125 20 30 IBEDRO CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])Nc1cncc(C#N)n1)C(N)=O ZINC001162858390 1073301261 /nfs/dbraw/zinc/30/12/61/1073301261.db2.gz DZEJDKOFBKXAAV-BQFCYCMXSA-N 1 0 444.540 -0.125 20 30 IBEDRO CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])Nc1cnc(C#N)cn1)C(N)=O 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CC(C)(C)OC(=O)N1CC[C@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H]1C(F)(F)F ZINC001168517176 1072746902 /nfs/dbraw/zinc/74/69/02/1072746902.db2.gz DTADDTYRWOXRTH-PRSXHHODSA-N 1 0 430.420 -0.451 20 30 IBEDRO CC(C)(C)OC(=O)N1CC[C@@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H]1C(F)(F)F ZINC001168517177 1072746797 /nfs/dbraw/zinc/74/67/97/1072746797.db2.gz DTADDTYRWOXRTH-QQOHENMQSA-N 1 0 430.420 -0.451 20 30 IBEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1cc(C#N)ccn1)c(N)nc2=O ZINC001169975760 1073629249 /nfs/dbraw/zinc/62/92/49/1073629249.db2.gz BTWAPNCCISHOKK-AWEZNQCLSA-N 1 0 426.437 -0.068 20 30 IBEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1ccnc(C#N)c1)c(N)nc2=O ZINC001169983287 1073635045 /nfs/dbraw/zinc/63/50/45/1073635045.db2.gz USWKXFHSPOPXGH-AWEZNQCLSA-N 1 0 426.437 -0.068 20 30 IBEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1cccc(C#N)n1)c(N)nc2=O ZINC001169983296 1073635071 /nfs/dbraw/zinc/63/50/71/1073635071.db2.gz VBANHBNUKJWIKU-AWEZNQCLSA-N 1 0 426.437 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427.505 -0.235 20 30 IBEDRO CN1CC[N@H+](C)C[C@H]1C(=O)N1CCOC[C@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001185250146 1074265669 /nfs/dbraw/zinc/26/56/69/1074265669.db2.gz CYZYKOGDNACLSE-SIKLNZKXSA-N 1 0 427.505 -0.235 20 30 IBEDRO CN1CC[N@H+](C)C[C@H]1C(=O)N1CCOC[C@@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001185250147 1074265781 /nfs/dbraw/zinc/26/57/81/1074265781.db2.gz CYZYKOGDNACLSE-UGKGYDQZSA-N 1 0 427.505 -0.235 20 30 IBEDRO C=CC[N@H+]1CCC[C@H]1CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(C)=O ZINC001186670319 1074296223 /nfs/dbraw/zinc/29/62/23/1074296223.db2.gz DGUABLXLEJBVIJ-FHWLQOOXSA-N 1 0 433.553 -0.129 20 30 IBEDRO CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1C[C@@H]1C#N)C(N)=O ZINC001186986513 1074307659 /nfs/dbraw/zinc/30/76/59/1074307659.db2.gz BMLUXUIVEKWVDS-NRKLIOEPSA-N 1 0 434.541 -0.623 20 30 IBEDRO C=C(C)Cc1ccc(C(=O)n2c3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)nc2N)cc1 ZINC001190233507 1074329524 /nfs/dbraw/zinc/32/95/24/1074329524.db2.gz 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1 0 434.522 -0.262 20 30 IBEDRO CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)[NH3+])C(=O)Nc1nc(C#N)c(C#N)nc1N ZINC001218594415 1073352078 /nfs/dbraw/zinc/35/20/78/1073352078.db2.gz DESGKCZULGKRMF-HUBLWGQQSA-N 1 0 441.496 -0.390 20 30 IBEDRO CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)Nc1nc(C#N)c(C#N)nc1N ZINC001218594654 1073351765 /nfs/dbraw/zinc/35/17/65/1073351765.db2.gz HUNIZNMCLDMEPC-RYUDHWBXSA-N 1 0 427.469 -0.860 20 30 IBEDRO CCOC(=O)c1cnc2nc(SC)nn2c1NC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1 ZINC001218594982 1073352040 /nfs/dbraw/zinc/35/20/40/1073352040.db2.gz OWLLRJZTNISDSC-SCZZXKLOSA-N 1 0 444.495 -0.332 20 30 IBEDRO CC(C)(C)OC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)n1c(N)c(C#N)c(N)nc1=NC1CC1 ZINC001218597900 1073351876 /nfs/dbraw/zinc/35/18/76/1073351876.db2.gz ZFQJLOZKXUIWGV-KBPBESRZSA-N 1 0 430.513 -0.244 20 30 IBEDRO N#Cc1cnn2c1ncc(C#N)c2NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC001218637851 1073354870 /nfs/dbraw/zinc/35/48/70/1073354870.db2.gz 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UDHBVEIUUIPYIJ-NSHGMRRFSA-N 1 0 445.582 -0.475 20 30 IBEDRO C=CCOC[C@@H](O)C[NH2+]CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O ZINC001252497420 1073559423 /nfs/dbraw/zinc/55/94/23/1073559423.db2.gz QWTHDZFVRQCISP-JYJNAYRXSA-N 1 0 432.587 -0.606 20 30 IBEDRO C=CCOC[C@H](O)C[NH2+]CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O ZINC001252497421 1073559645 /nfs/dbraw/zinc/55/96/45/1073559645.db2.gz QWTHDZFVRQCISP-PMPSAXMXSA-N 1 0 432.587 -0.606 20 30 IBEDRO C=C[C@@](C)(O)C[NH2+][C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OC(C)=O ZINC001252578492 1073560858 /nfs/dbraw/zinc/56/08/58/1073560858.db2.gz QVADNFMXYFISQO-MGYGNFHQSA-N 1 0 431.438 -0.404 20 30 IBEDRO C=C[C@](C)(O)C[NH2+][C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OC(C)=O ZINC001252578493 1073560777 /nfs/dbraw/zinc/56/07/77/1073560777.db2.gz QVADNFMXYFISQO-UPGMHYFXSA-N 1 0 431.438 -0.404 20 30 IBEDRO C=C[C@@H](O)C[NH2+][C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccc(C)cc1 ZINC001253607887 1073570258 /nfs/dbraw/zinc/57/02/58/1073570258.db2.gz GHSYAAXKSZVJSA-POGZOPGASA-N 1 0 431.445 -0.122 20 30 IBEDRO C=C[C@H](O)C[NH2+][C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccc(C)cc1 ZINC001253607888 1073570284 /nfs/dbraw/zinc/57/02/84/1073570284.db2.gz GHSYAAXKSZVJSA-ZPKKHLQPSA-N 1 0 431.445 -0.122 20 30 IBEDRO C=C[C@@H](O)C[NH2+]CCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC001253608374 1073570118 /nfs/dbraw/zinc/57/01/18/1073570118.db2.gz BLXRMLRJJBRRJG-DFEOGRTESA-N 1 0 444.598 -0.002 20 30 IBEDRO C=C[C@H](O)C[NH2+]CCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC001253608388 1073570221 /nfs/dbraw/zinc/57/02/21/1073570221.db2.gz BLXRMLRJJBRRJG-DWRORGKVSA-N 1 0 444.598 -0.002 20 30 IBEDRO C#CC[S@@](=O)Cc1cn(CCOCCOCCOCCOCCOCC[NH3+])nn1 ZINC001254148903 1073582375 /nfs/dbraw/zinc/58/23/75/1073582375.db2.gz AGBYGXXQFFXUBD-GDLZYMKVSA-N 1 0 432.543 -0.798 20 30 IBEDRO C#CC[S@](=O)Cc1cn(CCOCCOCCOCCOCCOCC[NH3+])nn1 ZINC001254148904 1073582349 /nfs/dbraw/zinc/58/23/49/1073582349.db2.gz AGBYGXXQFFXUBD-LJAQVGFWSA-N 1 0 432.543 -0.798 20 30 IBEDRO C=C(C)C(=O)OCc1cn(CCOCCOCCOCCOCCOCC[NH3+])nn1 ZINC001254149259 1073582480 /nfs/dbraw/zinc/58/24/80/1073582480.db2.gz HPHDPPDRJNNEFJ-UHFFFAOYSA-N 1 0 430.502 -0.061 20 30 IBEDRO C#CCN(CC#C)Cc1cn(CCOCCOCCOCCOCCOCC[NH3+])nn1 ZINC001254150417 1073582880 /nfs/dbraw/zinc/58/28/80/1073582880.db2.gz WNIQTOVDMYNUKJ-UHFFFAOYSA-N 1 0 437.541 -0.612 20 30 IBEDRO C#CCC(Cc1cn(CCOCCOCCOCC[NH3+])nn1)(C(=O)OC)C(=O)OC ZINC001254152017 1073582983 /nfs/dbraw/zinc/58/29/83/1073582983.db2.gz DDXDXDIQFAQJJO-UHFFFAOYSA-N 1 0 426.470 -0.815 20 30 IBEDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@H]1CC[C@H](C#N)C1)c(N)nc2=O ZINC001254634827 1073588506 /nfs/dbraw/zinc/58/85/06/1073588506.db2.gz CAGVRYSQTNPYPO-AJNGGQMLSA-N 1 0 447.496 -0.099 20 30 IBEDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@@H]1CC[C@@H](C#N)C1)c(N)nc2=O ZINC001254634830 1073588393 /nfs/dbraw/zinc/58/83/93/1073588393.db2.gz CAGVRYSQTNPYPO-KBXIAJHMSA-N 1 0 447.496 -0.099 20 30 IBEDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@H]1CC[C@@H](C#N)C1)c(N)nc2=O ZINC001254634831 1073588534 /nfs/dbraw/zinc/58/85/34/1073588534.db2.gz CAGVRYSQTNPYPO-QPSCCSFWSA-N 1 0 447.496 -0.099 20 30 IBEDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@@H]1CC[C@H](C#N)C1)c(N)nc2=O ZINC001254634832 1073588608 /nfs/dbraw/zinc/58/86/08/1073588608.db2.gz CAGVRYSQTNPYPO-XGUBFFRZSA-N 1 0 447.496 -0.099 20 30 IBEDRO CC(C)(C)OC(=O)N1CCOC2(CCC([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC2)C1 ZINC001254716046 1073590073 /nfs/dbraw/zinc/59/00/73/1073590073.db2.gz IBZCZKWASVTBCU-ZAZJVJCNSA-N 1 0 432.514 -0.833 20 30 IBEDRO CC[C@H](CC#N)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@H]([NH3+])C(C)C)c(=O)nc1N ZINC001255156740 1073593385 /nfs/dbraw/zinc/59/33/85/1073593385.db2.gz RIKNTMWQNUUOAO-HZSPNIEDSA-N 1 0 435.485 -0.099 20 30 IBEDRO CC[C@@H](CC#N)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc1N ZINC001255156742 1073593452 /nfs/dbraw/zinc/59/34/52/1073593452.db2.gz RIKNTMWQNUUOAO-IHRRRGAJSA-N 1 0 435.485 -0.099 20 30 IBEDRO CC[C@@H](CC#N)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@H]([NH3+])C(C)C)c(=O)nc1N ZINC001255156743 1073594149 /nfs/dbraw/zinc/59/41/49/1073594149.db2.gz RIKNTMWQNUUOAO-MELADBBJSA-N 1 0 435.485 -0.099 20 30 IBEDRO CC[C@H](CC#N)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc1N ZINC001255156744 1073594072 /nfs/dbraw/zinc/59/40/72/1073594072.db2.gz RIKNTMWQNUUOAO-RDBSUJKOSA-N 1 0 435.485 -0.099 20 30 IBEDRO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@@H]1CC[N@H+](C)C1)C(=O)OCC ZINC001255421144 1073595292 /nfs/dbraw/zinc/59/52/92/1073595292.db2.gz JVJXQSLLNNNTKF-ILXRZTDVSA-N 1 0 446.570 -0.914 20 30 IBEDRO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@H]1CC[N@H+](C)C1)C(=O)OCC ZINC001255421153 1073596127 /nfs/dbraw/zinc/59/61/27/1073596127.db2.gz JVJXQSLLNNNTKF-KKUMJFAQSA-N 1 0 446.570 -0.914 20 30 IBEDRO C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CC[N@H+](C)C1 ZINC001286295712 1073664222 /nfs/dbraw/zinc/66/42/22/1073664222.db2.gz KHLPNELUDMMFQI-DAYGRLMNSA-N 1 0 426.543 -0.865 20 30 IBEDRO C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CC[N@H+](C)C1 ZINC001286295713 1073664120 /nfs/dbraw/zinc/66/41/20/1073664120.db2.gz KHLPNELUDMMFQI-HDMKZQKVSA-N 1 0 426.543 -0.865 20 30 IBEDRO C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CC[N@H+](C)C1 ZINC001286295714 1073664043 /nfs/dbraw/zinc/66/40/43/1073664043.db2.gz KHLPNELUDMMFQI-MPGHIAIKSA-N 1 0 426.543 -0.865 20 30 IBEDRO C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CC[N@H+](C)C1 ZINC001286295715 1073664259 /nfs/dbraw/zinc/66/42/59/1073664259.db2.gz KHLPNELUDMMFQI-RLFYNMQTSA-N 1 0 426.543 -0.865 20 30 IBEDRO C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC[NH+]1CCC(O)CC1 ZINC001286377302 1073665409 /nfs/dbraw/zinc/66/54/09/1073665409.db2.gz VGFZAVRMXBTDAT-KRWDZBQOSA-N 1 0 440.570 -0.473 20 30 IBEDRO C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC[NH+]1CCC(O)CC1 ZINC001286377303 1073665420 /nfs/dbraw/zinc/66/54/20/1073665420.db2.gz VGFZAVRMXBTDAT-QGZVFWFLSA-N 1 0 440.570 -0.473 20 30 IBEDRO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCSC2)CC1 ZINC001286470799 1073668196 /nfs/dbraw/zinc/66/81/96/1073668196.db2.gz CICNJLOQHICLSH-PBHICJAKSA-N 1 0 428.584 -0.489 20 30 IBEDRO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCSC2)CC1 ZINC001286470800 1073668268 /nfs/dbraw/zinc/66/82/68/1073668268.db2.gz CICNJLOQHICLSH-RHSMWYFYSA-N 1 0 428.584 -0.489 20 30 IBEDRO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCSC2)CC1 ZINC001286470801 1073668247 /nfs/dbraw/zinc/66/82/47/1073668247.db2.gz CICNJLOQHICLSH-WMLDXEAASA-N 1 0 428.584 -0.489 20 30 IBEDRO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCSC2)CC1 ZINC001286470802 1073668258 /nfs/dbraw/zinc/66/82/58/1073668258.db2.gz CICNJLOQHICLSH-YOEHRIQHSA-N 1 0 428.584 -0.489 20 30 IBEDRO C#CCN1CCN(c2nnc([C@]3(OCC)CCOC3)n2CCNC(=O)c2ccn[nH]2)CC1 ZINC001286471863 1073668281 /nfs/dbraw/zinc/66/82/81/1073668281.db2.gz ATUAMFHDWKUUOW-NRFANRHFSA-N 1 0 442.524 -0.162 20 30 IBEDRO C#CCN1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CCNC(=O)c2ccn[nH]2)CC1 ZINC001286471866 1073668294 /nfs/dbraw/zinc/66/82/94/1073668294.db2.gz ATUAMFHDWKUUOW-OAQYLSRUSA-N 1 0 442.524 -0.162 20 30 IBEDRO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[C@H]2COCCO2)CC1 ZINC001286472924 1073668223 /nfs/dbraw/zinc/66/82/23/1073668223.db2.gz XKMZCBPDLRKSFK-CVEARBPZSA-N 1 0 426.543 -0.551 20 30 IBEDRO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[C@H]2COCCO2)CC1 ZINC001286472925 1073668176 /nfs/dbraw/zinc/66/81/76/1073668176.db2.gz XKMZCBPDLRKSFK-HOTGVXAUSA-N 1 0 426.543 -0.551 20 30 IBEDRO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[C@@H]2COCCO2)CC1 ZINC001286472926 1073668319 /nfs/dbraw/zinc/66/83/19/1073668319.db2.gz XKMZCBPDLRKSFK-HZPDHXFCSA-N 1 0 426.543 -0.551 20 30 IBEDRO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[C@@H]2COCCO2)CC1 ZINC001286472927 1073668304 /nfs/dbraw/zinc/66/83/04/1073668304.db2.gz XKMZCBPDLRKSFK-JKSUJKDBSA-N 1 0 426.543 -0.551 20 30 IBEDRO C#CCN1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CCS(=O)(=O)NC)CC1 ZINC001286473011 1073668234 /nfs/dbraw/zinc/66/82/34/1073668234.db2.gz NMNUIGHDGQAKTJ-IBGZPJMESA-N 1 0 440.570 -0.377 20 30 IBEDRO C#CCN1CCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2CCS(=O)(=O)NC)CC1 ZINC001286473013 1073668274 /nfs/dbraw/zinc/66/82/74/1073668274.db2.gz NMNUIGHDGQAKTJ-LJQANCHMSA-N 1 0 440.570 -0.377 20 30 IBEDRO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(C(N)=O)cc2)CC1 ZINC001286473177 1073668214 /nfs/dbraw/zinc/66/82/14/1073668214.db2.gz YFGOWDDOKAJNEC-HNNXBMFYSA-N 1 0 445.549 -0.209 20 30 IBEDRO C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](C)[NH+](C)C)CC1 ZINC001286486909 1073668914 /nfs/dbraw/zinc/66/89/14/1073668914.db2.gz RNDZRQSNZWBJLL-CABCVRRESA-N 1 0 439.586 -0.196 20 30 IBEDRO C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C)[NH+](C)C)CC1 ZINC001286486914 1073669678 /nfs/dbraw/zinc/66/96/78/1073669678.db2.gz RNDZRQSNZWBJLL-GJZGRUSLSA-N 1 0 439.586 -0.196 20 30 IBEDRO C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H](C)[NH+](C)C)CC1 ZINC001286486919 1073669633 /nfs/dbraw/zinc/66/96/33/1073669633.db2.gz RNDZRQSNZWBJLL-HUUCEWRRSA-N 1 0 439.586 -0.196 20 30 IBEDRO C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](C)[NH+](C)C)CC1 ZINC001286486921 1073669653 /nfs/dbraw/zinc/66/96/53/1073669653.db2.gz RNDZRQSNZWBJLL-LSDHHAIUSA-N 1 0 439.586 -0.196 20 30 IBEDRO C=CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CC[N@@H+](C)C1)C1CC1 ZINC001286737200 1073671344 /nfs/dbraw/zinc/67/13/44/1073671344.db2.gz KYOUKMWJOFFUPA-APWZRJJASA-N 1 0 440.570 -0.168 20 30 IBEDRO C=CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CC[N@@H+](C)C1)C1CC1 ZINC001286737201 1073671383 /nfs/dbraw/zinc/67/13/83/1073671383.db2.gz KYOUKMWJOFFUPA-LPHOPBHVSA-N 1 0 440.570 -0.168 20 30 IBEDRO C=CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CC[N@@H+](C)C1)C1CC1 ZINC001286737202 1073671331 /nfs/dbraw/zinc/67/13/31/1073671331.db2.gz KYOUKMWJOFFUPA-QFBILLFUSA-N 1 0 440.570 -0.168 20 30 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