smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[NH+]1CCN(c2cc[nH+]cc2)CC1)NCCCN1CCCC1=O ZINC000161316922 545851824 /nfs/dbraw/zinc/85/18/24/545851824.db2.gz GUXAFUXDYBPRAU-UHFFFAOYSA-N 2 2 345.447 0.332 20 70 ECIDLP O=C(C[NH+]1CCN(c2ccccn2)CC1)N1C[C@H]2CCC[C@@H](C1)[NH2+]2 ZINC000159603233 436861479 /nfs/dbraw/zinc/86/14/79/436861479.db2.gz YTHNANXJTDCHSL-IYBDPMFKSA-N 2 2 329.448 0.557 20 70 ECIDLP O=C(CSCC[NH+]1CCOCC1)NC1CC[NH+](C2CC2)CC1 ZINC000159856068 296712897 /nfs/dbraw/zinc/71/28/97/296712897.db2.gz NFVNBPMCJHTJTG-UHFFFAOYSA-N 2 2 327.494 0.795 20 70 ECIDLP COC(=O)[C@@H](CC(C)C)NC(=O)C[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000161369591 436890108 /nfs/dbraw/zinc/89/01/08/436890108.db2.gz GNVDISFQTNJNQZ-MRXNPFEDSA-N 2 2 348.447 0.908 20 70 ECIDLP CC[C@@H](C)[C@H](NC(=O)C[NH+]1CCN(c2cc[nH+]cc2)CC1)C(=O)OC ZINC000161370541 436890510 /nfs/dbraw/zinc/89/05/10/436890510.db2.gz VGUJBAAMTIXEDN-PBHICJAKSA-N 2 2 348.447 0.908 20 70 ECIDLP Cn1cc[nH+]c1CN1CCN(C(=O)N[C@H]2CC[N@H+](CC3CC3)C2)CC1 ZINC000160649702 436875634 /nfs/dbraw/zinc/87/56/34/436875634.db2.gz TZZKVIUTKUFSBM-INIZCTEOSA-N 2 2 346.479 0.732 20 70 ECIDLP Cn1cc[nH+]c1CN1CCN(C(=O)N[C@H]2CC[N@@H+](CC3CC3)C2)CC1 ZINC000160649702 436875635 /nfs/dbraw/zinc/87/56/35/436875635.db2.gz TZZKVIUTKUFSBM-INIZCTEOSA-N 2 2 346.479 0.732 20 70 ECIDLP [NH3+][C@H](C(=O)N1CC[NH+](CCc2cnccn2)CC1)c1ccccc1 ZINC000217355966 545920897 /nfs/dbraw/zinc/92/08/97/545920897.db2.gz AAWCFTQJKVSDNG-KRWDZBQOSA-N 2 2 325.416 0.863 20 70 ECIDLP NC(=O)[C@@H]1CCC[N@@H+]1C1CC[NH+](CCC(=O)N2CCCCC2)CC1 ZINC000159427305 545848385 /nfs/dbraw/zinc/84/83/85/545848385.db2.gz HUGNRZXGGRKPIS-INIZCTEOSA-N 2 2 336.480 0.803 20 70 ECIDLP NC(=O)[C@@H]1CCC[N@H+]1C1CC[NH+](CCC(=O)N2CCCCC2)CC1 ZINC000159427305 545848391 /nfs/dbraw/zinc/84/83/91/545848391.db2.gz HUGNRZXGGRKPIS-INIZCTEOSA-N 2 2 336.480 0.803 20 70 ECIDLP CCN1CC[NH+]([C@@H]2CCN(C(=O)N[C@H]3CC[N@H+](CC4CC4)C3)C2)CC1 ZINC000160733625 436878334 /nfs/dbraw/zinc/87/83/34/436878334.db2.gz KYQWRXGLTHODFZ-ZWKOTPCHSA-N 2 2 349.523 0.892 20 70 ECIDLP CCN1CC[NH+]([C@@H]2CCN(C(=O)N[C@H]3CC[N@@H+](CC4CC4)C3)C2)CC1 ZINC000160733625 436878337 /nfs/dbraw/zinc/87/83/37/436878337.db2.gz KYQWRXGLTHODFZ-ZWKOTPCHSA-N 2 2 349.523 0.892 20 70 ECIDLP NC(=O)[C@H]1CCC[N@@H+]1C1CC[NH+](C[C@@H](O)COc2ccccc2)CC1 ZINC000159369000 436858542 /nfs/dbraw/zinc/85/85/42/436858542.db2.gz QNPOABBBHFIPTD-SJLPKXTDSA-N 2 2 347.459 0.840 20 70 ECIDLP NC(=O)[C@H]1CCC[N@H+]1C1CC[NH+](C[C@@H](O)COc2ccccc2)CC1 ZINC000159369000 436858550 /nfs/dbraw/zinc/85/85/50/436858550.db2.gz QNPOABBBHFIPTD-SJLPKXTDSA-N 2 2 347.459 0.840 20 70 ECIDLP COCC[N@H+](C)CCNC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000159977786 533314710 /nfs/dbraw/zinc/31/47/10/533314710.db2.gz DBEKZJXCYOIXGT-UHFFFAOYSA-N 2 2 335.452 0.487 20 70 ECIDLP COCC[N@@H+](C)CCNC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000159977786 533314716 /nfs/dbraw/zinc/31/47/16/533314716.db2.gz DBEKZJXCYOIXGT-UHFFFAOYSA-N 2 2 335.452 0.487 20 70 ECIDLP CCC[C@H](C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1)[NH+](C)C ZINC000159482998 527972890 /nfs/dbraw/zinc/97/28/90/527972890.db2.gz RAJJNOFESBACIJ-CQSZACIVSA-N 2 2 345.451 0.742 20 70 ECIDLP CC[NH+]1CCC(NC(=O)C[NH+]2CCN(c3cc[nH+]cc3)CC2)CC1 ZINC000161370396 545852365 /nfs/dbraw/zinc/85/23/65/545852365.db2.gz XHLKDLJXHHZUEW-UHFFFAOYSA-N 3 2 331.464 0.804 20 70 ECIDLP Cc1cc(NC(=O)CC[NH+]2CCC([N@@H+]3CCC[C@H]3C(N)=O)CC2)no1 ZINC000159381267 436859301 /nfs/dbraw/zinc/85/93/01/436859301.db2.gz FQXZMHBHUDPDDQ-AWEZNQCLSA-N 2 2 349.435 0.726 20 70 ECIDLP Cc1cc(NC(=O)CC[NH+]2CCC([N@H+]3CCC[C@H]3C(N)=O)CC2)no1 ZINC000159381267 436859304 /nfs/dbraw/zinc/85/93/04/436859304.db2.gz FQXZMHBHUDPDDQ-AWEZNQCLSA-N 2 2 349.435 0.726 20 70 ECIDLP CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CN1CC[NH+](C)CC1 ZINC000160346553 545850137 /nfs/dbraw/zinc/85/01/37/545850137.db2.gz BTJOTABNKXEXGH-UHFFFAOYSA-N 2 2 326.485 0.051 20 70 ECIDLP C[NH+]1CCN(c2ncc(C[NH+]3CCC(CC(N)=O)CC3)cn2)CC1 ZINC000159800531 529778004 /nfs/dbraw/zinc/77/80/04/529778004.db2.gz NUNLUUHJOHTJSE-UHFFFAOYSA-N 2 2 332.452 0.316 20 70 ECIDLP O=C(NC[C@@H](O)C[NH+]1CCCCC1)c1ccc(-n2cc[nH+]c2)nc1 ZINC000160190743 534538637 /nfs/dbraw/zinc/53/86/37/534538637.db2.gz ZKTYBNUWMQKNSQ-OAHLLOKOSA-N 2 2 329.404 0.844 20 70 ECIDLP CCOC(=O)NCCCC(=O)NCC[NH+]1CCC([NH+](C)C)CC1 ZINC000160912007 436880948 /nfs/dbraw/zinc/88/09/48/436880948.db2.gz VMTBWPBBEFIUJY-UHFFFAOYSA-N 2 2 328.457 0.655 20 70 ECIDLP O=C(C[NH+]1CCN(c2cc[nH+]cc2)CC1)NC(=O)NCc1ccco1 ZINC000161320519 436887592 /nfs/dbraw/zinc/88/75/92/436887592.db2.gz MBSIOKGZCRRICZ-UHFFFAOYSA-N 2 2 343.387 0.823 20 70 ECIDLP NC(=O)[C@H]1CCC[N@@H+]1C1CC[NH+](CCC(=O)N2CCCCC2)CC1 ZINC000159427171 545847740 /nfs/dbraw/zinc/84/77/40/545847740.db2.gz HUGNRZXGGRKPIS-MRXNPFEDSA-N 2 2 336.480 0.803 20 70 ECIDLP NC(=O)[C@H]1CCC[N@H+]1C1CC[NH+](CCC(=O)N2CCCCC2)CC1 ZINC000159427171 545847746 /nfs/dbraw/zinc/84/77/46/545847746.db2.gz HUGNRZXGGRKPIS-MRXNPFEDSA-N 2 2 336.480 0.803 20 70 ECIDLP C[NH+](C)CCN1C(=O)C[C@@H]([N@@H+]2CCO[C@](C)(c3ccccc3)C2)C1=O ZINC000159882005 545847217 /nfs/dbraw/zinc/84/72/17/545847217.db2.gz VFVCUELXZAPMOO-APWZRJJASA-N 2 2 345.443 0.923 20 70 ECIDLP C[NH+](C)CCN1C(=O)C[C@@H]([N@H+]2CCO[C@](C)(c3ccccc3)C2)C1=O ZINC000159882005 545847222 /nfs/dbraw/zinc/84/72/22/545847222.db2.gz VFVCUELXZAPMOO-APWZRJJASA-N 2 2 345.443 0.923 20 70 ECIDLP NC(=O)[C@H]1CCC[N@@H+]1C1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000159369140 436857399 /nfs/dbraw/zinc/85/73/99/436857399.db2.gz QNPOABBBHFIPTD-FUHWJXTLSA-N 2 2 347.459 0.840 20 70 ECIDLP NC(=O)[C@H]1CCC[N@H+]1C1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000159369140 436857401 /nfs/dbraw/zinc/85/74/01/436857401.db2.gz QNPOABBBHFIPTD-FUHWJXTLSA-N 2 2 347.459 0.840 20 70 ECIDLP C[N@H+](CCO)C1CCN(C(=O)NCC(C)(C)[NH+]2CCOCC2)CC1 ZINC000161220380 436886306 /nfs/dbraw/zinc/88/63/06/436886306.db2.gz MHEBUNLYFRXQIH-UHFFFAOYSA-N 2 2 342.484 0.195 20 70 ECIDLP C[N@@H+](CCO)C1CCN(C(=O)NCC(C)(C)[NH+]2CCOCC2)CC1 ZINC000161220380 436886310 /nfs/dbraw/zinc/88/63/10/436886310.db2.gz MHEBUNLYFRXQIH-UHFFFAOYSA-N 2 2 342.484 0.195 20 70 ECIDLP C[N@H+](CCO)C1CCN(C(=O)NCc2cn3ccccc3[nH+]2)CC1 ZINC000161300868 436887148 /nfs/dbraw/zinc/88/71/48/436887148.db2.gz KBUXWHFIBFHVGO-UHFFFAOYSA-N 2 2 331.420 0.932 20 70 ECIDLP C[N@@H+](CCO)C1CCN(C(=O)NCc2cn3ccccc3[nH+]2)CC1 ZINC000161300868 436887153 /nfs/dbraw/zinc/88/71/53/436887153.db2.gz KBUXWHFIBFHVGO-UHFFFAOYSA-N 2 2 331.420 0.932 20 70 ECIDLP O=C(C[NH+]1CCCC1)N1CCN(C(=O)[C@H]2CCn3cc[nH+]c3C2)CC1 ZINC000161387007 436888957 /nfs/dbraw/zinc/88/89/57/436888957.db2.gz BIKHVBBPZQQNFF-HNNXBMFYSA-N 2 2 345.447 0.212 20 70 ECIDLP NC(=O)[C@@H]1CCC[N@@H+]1C1CC[NH+](CCOC[C@@H]2CCCO2)CC1 ZINC000159373592 545847544 /nfs/dbraw/zinc/84/75/44/545847544.db2.gz UVMOCQJAHWFGAN-HOTGVXAUSA-N 2 2 325.453 0.596 20 70 ECIDLP NC(=O)[C@@H]1CCC[N@H+]1C1CC[NH+](CCOC[C@@H]2CCCO2)CC1 ZINC000159373592 545847550 /nfs/dbraw/zinc/84/75/50/545847550.db2.gz UVMOCQJAHWFGAN-HOTGVXAUSA-N 2 2 325.453 0.596 20 70 ECIDLP CC[NH+](CC)CC(=O)N1CCN(C(=O)[C@@H]2CCn3cc[nH+]c3C2)CC1 ZINC000161406673 273635059 /nfs/dbraw/zinc/63/50/59/273635059.db2.gz XRDJCIHKIJNRGR-OAHLLOKOSA-N 2 2 347.463 0.458 20 70 ECIDLP CC[C@H](C)[C@H](NC(=O)C[NH+]1CCN(c2cc[nH+]cc2)CC1)C(=O)OC ZINC000161370658 436889780 /nfs/dbraw/zinc/88/97/80/436889780.db2.gz VGUJBAAMTIXEDN-YOEHRIQHSA-N 2 2 348.447 0.908 20 70 ECIDLP Cc1cc(NC(=O)CC[NH+]2CCC([N@@H+]3CCC[C@@H]3C(N)=O)CC2)no1 ZINC000159381100 436858943 /nfs/dbraw/zinc/85/89/43/436858943.db2.gz FQXZMHBHUDPDDQ-CQSZACIVSA-N 2 2 349.435 0.726 20 70 ECIDLP Cc1cc(NC(=O)CC[NH+]2CCC([N@H+]3CCC[C@@H]3C(N)=O)CC2)no1 ZINC000159381100 436858951 /nfs/dbraw/zinc/85/89/51/436858951.db2.gz FQXZMHBHUDPDDQ-CQSZACIVSA-N 2 2 349.435 0.726 20 70 ECIDLP CC[C@@H](C)[C@@H](NC(=O)C[NH+]1CCN(c2cc[nH+]cc2)CC1)C(=O)OC ZINC000161370776 436890003 /nfs/dbraw/zinc/89/00/03/436890003.db2.gz VGUJBAAMTIXEDN-RHSMWYFYSA-N 2 2 348.447 0.908 20 70 ECIDLP CCN1CC[NH+]([C@@H]2CCN(C(=O)N[C@@H]3CC[N@H+](CC4CC4)C3)C2)CC1 ZINC000160733388 436876719 /nfs/dbraw/zinc/87/67/19/436876719.db2.gz KYQWRXGLTHODFZ-QZTJIDSGSA-N 2 2 349.523 0.892 20 70 ECIDLP CCN1CC[NH+]([C@@H]2CCN(C(=O)N[C@@H]3CC[N@@H+](CC4CC4)C3)C2)CC1 ZINC000160733388 436876722 /nfs/dbraw/zinc/87/67/22/436876722.db2.gz KYQWRXGLTHODFZ-QZTJIDSGSA-N 2 2 349.523 0.892 20 70 ECIDLP CC[NH+]1CCN(C(=O)[C@H](C)[NH+]2CCN(c3cc[nH+]cc3)CC2)CC1 ZINC000161319162 545851064 /nfs/dbraw/zinc/85/10/64/545851064.db2.gz MHVWJEXFGCDKGP-INIZCTEOSA-N 3 2 331.464 0.756 20 70 ECIDLP Cn1c2cc(C(=O)NCC[NH+]3CCC([NH+](C)C)CC3)ccc2[nH]c1=O ZINC000160914123 206317827 /nfs/dbraw/zinc/31/78/27/206317827.db2.gz GWBJLGVEAABQIQ-UHFFFAOYSA-N 2 2 345.447 0.622 20 70 ECIDLP CNC(=O)c1ccc(C[NH+]2CCC([N@@H+]3CCC[C@H]3C(N)=O)CC2)cc1 ZINC000159401250 436859343 /nfs/dbraw/zinc/85/93/43/436859343.db2.gz APJPMLPRFLCDHE-KRWDZBQOSA-N 2 2 344.459 0.960 20 70 ECIDLP CNC(=O)c1ccc(C[NH+]2CCC([N@H+]3CCC[C@H]3C(N)=O)CC2)cc1 ZINC000159401250 436859347 /nfs/dbraw/zinc/85/93/47/436859347.db2.gz APJPMLPRFLCDHE-KRWDZBQOSA-N 2 2 344.459 0.960 20 70 ECIDLP CCC[C@@H](C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1)[NH+](C)C ZINC000159482847 206248184 /nfs/dbraw/zinc/24/81/84/206248184.db2.gz RAJJNOFESBACIJ-AWEZNQCLSA-N 2 2 345.451 0.742 20 70 ECIDLP C[NH+](C)CCN1C(=O)C[C@@H]([N@@H+]2CCO[C@@](C)(c3ccccc3)C2)C1=O ZINC000159881864 545847798 /nfs/dbraw/zinc/84/77/98/545847798.db2.gz VFVCUELXZAPMOO-VQIMIIECSA-N 2 2 345.443 0.923 20 70 ECIDLP C[NH+](C)CCN1C(=O)C[C@@H]([N@H+]2CCO[C@@](C)(c3ccccc3)C2)C1=O ZINC000159881864 545847800 /nfs/dbraw/zinc/84/78/00/545847800.db2.gz VFVCUELXZAPMOO-VQIMIIECSA-N 2 2 345.443 0.923 20 70 ECIDLP C[C@@H](NC(=O)N1CC[NH+](Cc2ccccn2)CC1)[C@H]1C[N@H+](C)CCO1 ZINC000160837286 545852102 /nfs/dbraw/zinc/85/21/02/545852102.db2.gz FPUSQJAVZRSXCB-NVXWUHKLSA-N 2 2 347.463 0.628 20 70 ECIDLP C[C@@H](NC(=O)N1CC[NH+](Cc2ccccn2)CC1)[C@H]1C[N@@H+](C)CCO1 ZINC000160837286 545852112 /nfs/dbraw/zinc/85/21/12/545852112.db2.gz FPUSQJAVZRSXCB-NVXWUHKLSA-N 2 2 347.463 0.628 20 70 ECIDLP Cn1cc[nH+]c1CN1CCN(C(=O)N[C@@H]2CC[N@H+](CC3CC3)C2)CC1 ZINC000160649575 436874994 /nfs/dbraw/zinc/87/49/94/436874994.db2.gz TZZKVIUTKUFSBM-MRXNPFEDSA-N 2 2 346.479 0.732 20 70 ECIDLP Cn1cc[nH+]c1CN1CCN(C(=O)N[C@@H]2CC[N@@H+](CC3CC3)C2)CC1 ZINC000160649575 436874998 /nfs/dbraw/zinc/87/49/98/436874998.db2.gz TZZKVIUTKUFSBM-MRXNPFEDSA-N 2 2 346.479 0.732 20 70 ECIDLP C[C@@H](NC(=O)N1CC[NH+](Cc2ccccn2)CC1)[C@@H]1C[N@H+](C)CCO1 ZINC000160837037 545851485 /nfs/dbraw/zinc/85/14/85/545851485.db2.gz FPUSQJAVZRSXCB-WBVHZDCISA-N 2 2 347.463 0.628 20 70 ECIDLP C[C@@H](NC(=O)N1CC[NH+](Cc2ccccn2)CC1)[C@@H]1C[N@@H+](C)CCO1 ZINC000160837037 545851490 /nfs/dbraw/zinc/85/14/90/545851490.db2.gz FPUSQJAVZRSXCB-WBVHZDCISA-N 2 2 347.463 0.628 20 70 ECIDLP O=C(NC[C@H](O)C[NH+]1CCCCC1)c1ccc(-n2cc[nH+]c2)nc1 ZINC000160190619 225358040 /nfs/dbraw/zinc/35/80/40/225358040.db2.gz ZKTYBNUWMQKNSQ-HNNXBMFYSA-N 2 2 329.404 0.844 20 70 ECIDLP [NH3+]C1(CNC(=O)C[NH+]2CCN(c3ccccn3)CC2)CCCCC1 ZINC000159682562 534536103 /nfs/dbraw/zinc/53/61/03/534536103.db2.gz MKRBJNAEFXVQCX-UHFFFAOYSA-N 2 2 331.464 0.981 20 70 ECIDLP CC(=O)N1CCC(NC(=O)C[NH+]2CCN(c3cc[nH+]cc3)CC2)CC1 ZINC000161373303 545851240 /nfs/dbraw/zinc/85/12/40/545851240.db2.gz UDARSYFCPDIPTB-UHFFFAOYSA-N 2 2 345.447 0.331 20 70 ECIDLP CCCNC(=O)CN(C)C(=O)C[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000161362495 545851992 /nfs/dbraw/zinc/85/19/92/545851992.db2.gz VMRNCJZIBVFXRV-UHFFFAOYSA-N 2 2 333.436 0.188 20 70 ECIDLP CCN1CC[NH+]([C@H]2CCN(C(=O)N[C@H]3CC[N@H+](CC4CC4)C3)C2)CC1 ZINC000160733750 436878467 /nfs/dbraw/zinc/87/84/67/436878467.db2.gz KYQWRXGLTHODFZ-ROUUACIJSA-N 2 2 349.523 0.892 20 70 ECIDLP CCN1CC[NH+]([C@H]2CCN(C(=O)N[C@H]3CC[N@@H+](CC4CC4)C3)C2)CC1 ZINC000160733750 436878471 /nfs/dbraw/zinc/87/84/71/436878471.db2.gz KYQWRXGLTHODFZ-ROUUACIJSA-N 2 2 349.523 0.892 20 70 ECIDLP CCN1CC[NH+]([C@H]2CCN(C(=O)N[C@@H]3CC[N@H+](CC4CC4)C3)C2)CC1 ZINC000160733512 436878250 /nfs/dbraw/zinc/87/82/50/436878250.db2.gz KYQWRXGLTHODFZ-MSOLQXFVSA-N 2 2 349.523 0.892 20 70 ECIDLP CCN1CC[NH+]([C@H]2CCN(C(=O)N[C@@H]3CC[N@@H+](CC4CC4)C3)C2)CC1 ZINC000160733512 436878256 /nfs/dbraw/zinc/87/82/56/436878256.db2.gz KYQWRXGLTHODFZ-MSOLQXFVSA-N 2 2 349.523 0.892 20 70 ECIDLP CCOC(=O)CCCNC(=O)C[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000161316796 436887533 /nfs/dbraw/zinc/88/75/33/436887533.db2.gz VPALYIBPMMTNKW-UHFFFAOYSA-N 2 2 334.420 0.663 20 70 ECIDLP O=C(C[NH+]1CCCC1)N1CCN(C(=O)[C@@H]2CCn3cc[nH+]c3C2)CC1 ZINC000161386880 436890595 /nfs/dbraw/zinc/89/05/95/436890595.db2.gz BIKHVBBPZQQNFF-OAHLLOKOSA-N 2 2 345.447 0.212 20 70 ECIDLP COCCC[N@H+](C)CCNC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000160381743 436871458 /nfs/dbraw/zinc/87/14/58/436871458.db2.gz JUZLQSUGUPDORZ-UHFFFAOYSA-N 2 2 349.479 0.877 20 70 ECIDLP COCCC[N@@H+](C)CCNC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000160381743 436871463 /nfs/dbraw/zinc/87/14/63/436871463.db2.gz JUZLQSUGUPDORZ-UHFFFAOYSA-N 2 2 349.479 0.877 20 70 ECIDLP COC(=O)[C@H](CC(C)C)NC(=O)C[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000161369473 436888994 /nfs/dbraw/zinc/88/89/94/436888994.db2.gz GNVDISFQTNJNQZ-INIZCTEOSA-N 2 2 348.447 0.908 20 70 ECIDLP CC[NH+](CC)CC(=O)N1CCN(C(=O)[C@H]2CCn3cc[nH+]c3C2)CC1 ZINC000161406811 436889653 /nfs/dbraw/zinc/88/96/53/436889653.db2.gz XRDJCIHKIJNRGR-HNNXBMFYSA-N 2 2 347.463 0.458 20 70 ECIDLP C[NH+](C)CCN(CC[NH+](C)C)C(=O)c1csc(S(C)(=O)=O)c1 ZINC000161270719 296715261 /nfs/dbraw/zinc/71/52/61/296715261.db2.gz GHKGAOSWKMPVAM-UHFFFAOYSA-N 2 2 347.506 0.717 20 70 ECIDLP CN(C)C(=O)C[N@@H+]1CCCN(C(=O)c2ccc(C[NH+](C)C)cc2)CC1 ZINC000160030262 436865243 /nfs/dbraw/zinc/86/52/43/436865243.db2.gz QDDQRBVTTLHBBC-UHFFFAOYSA-N 2 2 346.475 0.984 20 70 ECIDLP CN(C)C(=O)C[N@H+]1CCCN(C(=O)c2ccc(C[NH+](C)C)cc2)CC1 ZINC000160030262 436865248 /nfs/dbraw/zinc/86/52/48/436865248.db2.gz QDDQRBVTTLHBBC-UHFFFAOYSA-N 2 2 346.475 0.984 20 70 ECIDLP CC[C@H](C)[C@@H](NC(=O)C[NH+]1CCN(c2cc[nH+]cc2)CC1)C(=O)OC ZINC000161370880 436890257 /nfs/dbraw/zinc/89/02/57/436890257.db2.gz VGUJBAAMTIXEDN-WMLDXEAASA-N 2 2 348.447 0.908 20 70 ECIDLP CNC(=O)c1ccc(C[NH+]2CCC([N@@H+]3CCC[C@@H]3C(N)=O)CC2)cc1 ZINC000159401103 436858792 /nfs/dbraw/zinc/85/87/92/436858792.db2.gz APJPMLPRFLCDHE-QGZVFWFLSA-N 2 2 344.459 0.960 20 70 ECIDLP CNC(=O)c1ccc(C[NH+]2CCC([N@H+]3CCC[C@@H]3C(N)=O)CC2)cc1 ZINC000159401103 436858796 /nfs/dbraw/zinc/85/87/96/436858796.db2.gz APJPMLPRFLCDHE-QGZVFWFLSA-N 2 2 344.459 0.960 20 70 ECIDLP O=C(C[NH+]1CCN(c2cc[nH+]cc2)CC1)NC(=O)NCC(F)(F)F ZINC000161373652 436888767 /nfs/dbraw/zinc/88/87/67/436888767.db2.gz BFALLCMKEXNMQI-UHFFFAOYSA-N 2 2 345.325 0.592 20 70 ECIDLP C[C@H](NC(=O)N1CC[NH+](Cc2ccccn2)CC1)[C@H]1C[N@H+](C)CCO1 ZINC000160837161 545851798 /nfs/dbraw/zinc/85/17/98/545851798.db2.gz FPUSQJAVZRSXCB-DOTOQJQBSA-N 2 2 347.463 0.628 20 70 ECIDLP C[C@H](NC(=O)N1CC[NH+](Cc2ccccn2)CC1)[C@H]1C[N@@H+](C)CCO1 ZINC000160837161 545851803 /nfs/dbraw/zinc/85/18/03/545851803.db2.gz FPUSQJAVZRSXCB-DOTOQJQBSA-N 2 2 347.463 0.628 20 70 ECIDLP C[C@H](NC(=O)N1CC[NH+](Cc2ccccn2)CC1)[C@@H]1C[N@H+](C)CCO1 ZINC000160836898 545851542 /nfs/dbraw/zinc/85/15/42/545851542.db2.gz FPUSQJAVZRSXCB-RDJZCZTQSA-N 2 2 347.463 0.628 20 70 ECIDLP C[C@H](NC(=O)N1CC[NH+](Cc2ccccn2)CC1)[C@@H]1C[N@@H+](C)CCO1 ZINC000160836898 545851549 /nfs/dbraw/zinc/85/15/49/545851549.db2.gz FPUSQJAVZRSXCB-RDJZCZTQSA-N 2 2 347.463 0.628 20 70 ECIDLP NC(=O)[C@H]1CCC[N@@H+]1C1CC[NH+](CCOC[C@@H]2CCCO2)CC1 ZINC000159373459 545847949 /nfs/dbraw/zinc/84/79/49/545847949.db2.gz UVMOCQJAHWFGAN-JKSUJKDBSA-N 2 2 325.453 0.596 20 70 ECIDLP NC(=O)[C@H]1CCC[N@H+]1C1CC[NH+](CCOC[C@@H]2CCCO2)CC1 ZINC000159373459 545847955 /nfs/dbraw/zinc/84/79/55/545847955.db2.gz UVMOCQJAHWFGAN-JKSUJKDBSA-N 2 2 325.453 0.596 20 70 ECIDLP CC[NH+]1CCN(C(=O)[C@@H](C)[NH+]2CCN(c3cc[nH+]cc3)CC2)CC1 ZINC000161319040 545851207 /nfs/dbraw/zinc/85/12/07/545851207.db2.gz MHVWJEXFGCDKGP-MRXNPFEDSA-N 3 2 331.464 0.756 20 70 ECIDLP [NH3+][C@@H](C(=O)N1CC[NH+](CCc2cnccn2)CC1)c1ccccc1 ZINC000217356048 545920759 /nfs/dbraw/zinc/92/07/59/545920759.db2.gz AAWCFTQJKVSDNG-QGZVFWFLSA-N 2 2 325.416 0.863 20 70 ECIDLP