smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccc(O)cc1 ZINC000018090584 182092580 /nfs/dbraw/zinc/09/25/80/182092580.db2.gz XRAXUPMVORBLGT-CQSZACIVSA-N 1 0 320.345 0.259 50 30 DCEARO O=[N+]([O-])N=C1NCN(C2CC[NH+](Cc3ccccc3)CC2)CN1 ZINC000000085820 395679788 /nfs/dbraw/zinc/67/97/88/395679788.db2.gz XXOVBSJNWIHHTO-UHFFFAOYSA-N 1 0 318.381 0.609 50 30 DCEARO NC(=[NH2+])NN=Cc1ccc(O)c(I)c1 ZINC000098087433 395762099 /nfs/dbraw/zinc/76/20/99/395762099.db2.gz IPBFJFDUCSGGFG-QCDXTXTGSA-N 1 0 304.091 0.814 50 30 DCEARO C=C(Br)CNC(=O)NCC[N@@H+]1CCCOCC1 ZINC000187045354 396362563 /nfs/dbraw/zinc/36/25/63/396362563.db2.gz XLMCSVVNRTWESI-UHFFFAOYSA-N 1 0 306.204 0.917 50 30 DCEARO CC(C)[C@](C)(C#N)NC(=O)CN1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000195530846 416326812 /nfs/dbraw/zinc/32/68/12/416326812.db2.gz VOYDEGBTXCQRHL-RDJZCZTQSA-N 1 0 322.453 0.695 50 30 DCEARO C[NH+]=C(NCCOC)NCc1cccnc1N1CCOCC1 ZINC000095948112 685111870 /nfs/dbraw/zinc/11/18/70/685111870.db2.gz MAYPCXXQHHBMRN-UHFFFAOYSA-N 1 0 307.398 0.230 50 30 DCEARO C=CCN1C[C@H](C(=O)NCCNc2cc[nH+]cc2C)CC1=O ZINC000820474895 758141787 /nfs/dbraw/zinc/14/17/87/758141787.db2.gz YABCUSKWSLKHQF-CYBMUJFWSA-N 1 0 302.378 0.375 50 30 DCEARO CCS(=O)(=O)N(C)CCCNC(=[NH2+])N1CCC[C@H](C)C1 ZINC000097001292 185396086 /nfs/dbraw/zinc/39/60/86/185396086.db2.gz ABFXBRIEEFNDGH-LBPRGKRZSA-N 1 0 304.460 0.705 50 30 DCEARO C[C@H](C[N@@H+]1CCC[C@H](C)C1)NS(=O)(=O)N(C)CCC#N ZINC000215653333 395836700 /nfs/dbraw/zinc/83/67/00/395836700.db2.gz OYRMBCHAKPKTDM-QWHCGFSZSA-N 1 0 302.444 0.787 50 30 DCEARO CCN1CCO[C@@H](C[NH2+]C[C@@H](O)COc2ccc(C#N)cc2)C1 ZINC000229560834 395875330 /nfs/dbraw/zinc/87/53/30/395875330.db2.gz QLSIQJPOOKWLEB-WBVHZDCISA-N 1 0 319.405 0.608 50 30 DCEARO Cc1c(C[NH2+][C@@H]2CCN(S(C)(=O)=O)C[C@H]2C)cc(C#N)n1C ZINC000252670527 396023794 /nfs/dbraw/zinc/02/37/94/396023794.db2.gz KWSQQCGQGZLTAW-IAQYHMDHSA-N 1 0 324.450 0.965 50 30 DCEARO C=CCN1C[C@@H](C(=O)N2CCOC3(CC[NH2+]CC3)C2)CC1=O ZINC000952961118 768963049 /nfs/dbraw/zinc/96/30/49/768963049.db2.gz LSNFVRCDAYUFNE-ZDUSSCGKSA-N 1 0 307.394 0.002 50 30 DCEARO Cn1cc([C@H]2CCC[N@@H+]2CCC(=O)N(CC#N)CC#N)cn1 ZINC000069697413 396087148 /nfs/dbraw/zinc/08/71/48/396087148.db2.gz WSBSKRFLDIPPBX-CQSZACIVSA-N 1 0 300.366 0.823 50 30 DCEARO COCCN1C(=O)[C@H]2C[N@H+](Cc3cccc(C#N)c3)C[C@H]2C1=O ZINC000169751592 396091208 /nfs/dbraw/zinc/09/12/08/396091208.db2.gz BVTNEVASAOYWBR-GASCZTMLSA-N 1 0 313.357 0.621 50 30 DCEARO COCCN(CCNC(=[NH2+])NCCc1ccccn1)C1CC1 ZINC000072272575 396129117 /nfs/dbraw/zinc/12/91/17/396129117.db2.gz BIGPGDLFZAXLJL-UHFFFAOYSA-N 1 0 305.426 0.639 50 30 DCEARO CC(C)C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[NH+](C)C ZINC000023887594 415156978 /nfs/dbraw/zinc/15/69/78/415156978.db2.gz SKLPWYVMYXOKGE-NSHDSACASA-N 1 0 307.398 0.344 50 30 DCEARO CC(C)N1C(=O)N[C@@]2(CC[N@H+](CCn3cc(C#N)cn3)C2)C1=O ZINC000084597381 545702704 /nfs/dbraw/zinc/70/27/04/545702704.db2.gz GFMIPGDPGKUOBO-OAHLLOKOSA-N 1 0 316.365 0.159 50 30 DCEARO C[NH+](C)C[C@@H]1COCCN(S(=O)(=O)c2cccc(C#N)c2)C1 ZINC000826791867 758843051 /nfs/dbraw/zinc/84/30/51/758843051.db2.gz ZFHNKBUFMFVXEZ-AWEZNQCLSA-N 1 0 323.418 0.757 50 30 DCEARO CCNS(=O)(=O)c1ccc(C[NH+]=C(N(C)C)N(C)C)cc1 ZINC000097016189 185397460 /nfs/dbraw/zinc/39/74/60/185397460.db2.gz SUBKIQWGMHRCNN-UHFFFAOYSA-N 1 0 312.439 0.964 50 30 DCEARO N#Cc1ccc(OC[C@H](O)C[NH2+]CCC(=O)N2CCCC2)cc1 ZINC000009646937 395685492 /nfs/dbraw/zinc/68/54/92/395685492.db2.gz WAWCEUCLHGDWLD-OAHLLOKOSA-N 1 0 317.389 0.900 50 30 DCEARO C#CC[NH+]1CCC(C(=O)N2CC(=O)N[C@H]3CCCC[C@H]32)CC1 ZINC000089261669 395709347 /nfs/dbraw/zinc/70/93/47/395709347.db2.gz VFCHLCINSVITFD-LSDHHAIUSA-N 1 0 303.406 0.601 50 30 DCEARO Cc1ccc(CNC(=O)CON=C(N)C[NH+]2CCCC2)cc1 ZINC000069842047 396091961 /nfs/dbraw/zinc/09/19/61/396091961.db2.gz QZJCDRLNIJPRQA-UHFFFAOYSA-N 1 0 304.394 0.996 50 30 DCEARO CC(=O)NCCNC(=[NH2+])N1CCN(c2ccc(F)cc2)CC1 ZINC000071847201 396118746 /nfs/dbraw/zinc/11/87/46/396118746.db2.gz IRZBAGCTSNZIRJ-UHFFFAOYSA-N 1 0 307.373 0.399 50 30 DCEARO N#Cc1ccc(OC[C@H](O)C[NH2+]CCCN2CCCC2=O)cc1 ZINC000003354943 415127497 /nfs/dbraw/zinc/12/74/97/415127497.db2.gz FUNNCEHLQZMXNO-OAHLLOKOSA-N 1 0 317.389 0.900 50 30 DCEARO Cc1cc(N2CCN(C(=O)c3cc(C#N)c[nH]3)CC2)nc(N)[nH+]1 ZINC000670439915 547091376 /nfs/dbraw/zinc/09/13/76/547091376.db2.gz YNFJXBZPQBKHIP-UHFFFAOYSA-N 1 0 311.349 0.529 50 30 DCEARO C#CCN1CCCC[C@@H]1C(=O)NC[C@H](C)C[NH+]1CCN(C)CC1 ZINC000079312939 185164462 /nfs/dbraw/zinc/16/44/62/185164462.db2.gz WOROOAKVCWZNNC-DLBZAZTESA-N 1 0 320.481 0.474 50 30 DCEARO C=CCCS(=O)(=O)N1CCC[C@@H]1C[N@H+]1CCC[C@@H]1CO ZINC000095433353 185363749 /nfs/dbraw/zinc/36/37/49/185363749.db2.gz RNSPKIQXJSOLPU-ZIAGYGMSSA-N 1 0 302.440 0.813 50 30 DCEARO Cn1c2ncn(CCCNC3=[NH+]CCCCC3)c2c(=O)[nH]c1=O ZINC000004116084 181075576 /nfs/dbraw/zinc/07/55/76/181075576.db2.gz FBGIYKSTEOYRKC-UHFFFAOYSA-N 1 0 318.381 0.376 50 30 biogenic DCEARO CC1(C)Cc2c(C#N)c(NC(=O)C(=O)NCC[NH3+])sc2CO1 ZINC000006759978 181384822 /nfs/dbraw/zinc/38/48/22/181384822.db2.gz ZSRBUEUTVKSISV-UHFFFAOYSA-N 1 0 322.390 0.484 50 30 DCEARO Cn1c(NCC[NH+]2CCCCCC2)c(C#N)c(=O)n(C)c1=O ZINC000025570823 395693571 /nfs/dbraw/zinc/69/35/71/395693571.db2.gz RMPCYMALGQKEOU-UHFFFAOYSA-N 1 0 305.382 0.244 50 30 DCEARO CN(C)C(=[NH+]C[C@@H](c1cccnc1)N1CCOCC1)N(C)C ZINC000097212324 395756029 /nfs/dbraw/zinc/75/60/29/395756029.db2.gz JHVKMDMTBVMQJB-HNNXBMFYSA-N 1 0 305.426 0.934 50 30 DCEARO C#C[C@@H](NC(=O)Nc1ccn(CC[NH+](C)C)n1)[C@@H]1CCOC1 ZINC000170609744 396095482 /nfs/dbraw/zinc/09/54/82/396095482.db2.gz SXNLZKHWOQOVNZ-CHWSQXEVSA-N 1 0 305.382 0.605 50 30 DCEARO Cc1nc2n(n1)C[C@H]([NH2+]CC(=O)N[C@](C)(C#N)C1CC1)CC2 ZINC000072268056 396127890 /nfs/dbraw/zinc/12/78/90/396127890.db2.gz QYZHBNPPPCYHAU-IUODEOHRSA-N 1 0 302.382 0.299 50 30 DCEARO C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCO[C@H](C[NH+](C)C)C1 ZINC000069807881 286770184 /nfs/dbraw/zinc/77/01/84/286770184.db2.gz CWSZOSWTNBLGDI-LSDHHAIUSA-N 1 0 322.453 0.980 50 30 DCEARO Cn1c(NC[C@@H](c2ccco2)[NH+](C)C)c(C#N)c(=O)n(C)c1=O ZINC000058246741 415342969 /nfs/dbraw/zinc/34/29/69/415342969.db2.gz KJPWDCYJDJUDFC-NSHDSACASA-N 1 0 317.349 0.263 50 30 DCEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@H]([NH3+])C1 ZINC000075126061 415438360 /nfs/dbraw/zinc/43/83/60/415438360.db2.gz NFMTZKKKMFINEQ-LBPRGKRZSA-N 1 0 302.378 0.746 50 30 DCEARO COC[C@H](C)NC(=[NH2+])NCc1ccc(CS(C)(=O)=O)cc1 ZINC000104175227 415624148 /nfs/dbraw/zinc/62/41/48/415624148.db2.gz VBHSUZUMGGHQQU-NSHDSACASA-N 1 0 313.423 0.670 50 30 DCEARO C[C@@H](C[N@@H+]1CCC[C@H](C)C1)NS(=O)(=O)N(C)CCC#N ZINC000252586303 416334617 /nfs/dbraw/zinc/33/46/17/416334617.db2.gz OYRMBCHAKPKTDM-STQMWFEESA-N 1 0 302.444 0.787 50 30 DCEARO C=CCCS(=O)(=O)N1CC[C@@H]([NH+]2CCN(C)CC2)[C@H](C)C1 ZINC000253417055 416334694 /nfs/dbraw/zinc/33/46/94/416334694.db2.gz QWQWOAZJAGGGBN-HUUCEWRRSA-N 1 0 315.483 0.850 50 30 DCEARO C#CC[NH+]1CCC(C(=O)NCCNC(=O)OC(C)(C)C)CC1 ZINC000065407829 518269336 /nfs/dbraw/zinc/26/93/36/518269336.db2.gz MAMQSXBNFIWUPR-UHFFFAOYSA-N 1 0 309.410 0.973 50 30 DCEARO C=CCN1C[C@@H](C(=O)NCCNc2cc[nH+]cc2C)CC1=O ZINC000820474896 758142277 /nfs/dbraw/zinc/14/22/77/758142277.db2.gz YABCUSKWSLKHQF-ZDUSSCGKSA-N 1 0 302.378 0.375 50 30 DCEARO COCC[N@H+](C)C[C@H]1C[C@H](CO)CN(c2cccc(C#N)n2)C1 ZINC000091933617 193128834 /nfs/dbraw/zinc/12/88/34/193128834.db2.gz JCRRPYXVOTXUIK-CABCVRRESA-N 1 0 318.421 0.966 50 30 DCEARO C=CCn1c(NCC[NH+](CC)CC)nc2c1c(=O)[nH]c(=O)n2C ZINC000019973829 182172564 /nfs/dbraw/zinc/17/25/64/182172564.db2.gz DXAWCMMHPPUJNA-UHFFFAOYSA-N 1 0 320.397 0.775 50 30 DCEARO CC[NH+](CC)CCN1c2ccccc2/C(=N/NC(N)=S)C1=O ZINC000020233535 182199567 /nfs/dbraw/zinc/19/95/67/182199567.db2.gz HRPWXWBNYNUYRW-LGMDPLHJSA-N 1 0 319.434 0.912 50 30 DCEARO CC(C)C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[NH+](C)C ZINC000023887597 182369584 /nfs/dbraw/zinc/36/95/84/182369584.db2.gz SKLPWYVMYXOKGE-LLVKDONJSA-N 1 0 307.398 0.344 50 30 DCEARO Cc1ccc(C#N)c(N(C)C[C@H](O)CN2CC[NH+](C)CC2)n1 ZINC000195575285 395832384 /nfs/dbraw/zinc/83/23/84/395832384.db2.gz GPYFVRMSIZFCGW-HNNXBMFYSA-N 1 0 303.410 0.306 50 30 DCEARO C#CC[NH2+][C@@H](c1ccccc1)[C@H]1CCN(CCNC(C)=O)C1=O ZINC000049587312 395833270 /nfs/dbraw/zinc/83/32/70/395833270.db2.gz VKGRCJYDWOYLKC-SJORKVTESA-N 1 0 313.401 0.935 50 30 DCEARO COCC(=O)N[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)C[C@H]1CO ZINC000253413106 396027638 /nfs/dbraw/zinc/02/76/38/396027638.db2.gz TUNAMIIMDICPJS-LSDHHAIUSA-N 1 0 303.362 0.114 50 30 DCEARO C[NH+](C)C[C@@H]1CN(CC(=O)NC2(C#N)CCCCCC2)CCO1 ZINC000071878866 396122583 /nfs/dbraw/zinc/12/25/83/396122583.db2.gz AYWSIBHNLVLHNS-OAHLLOKOSA-N 1 0 322.453 0.982 50 30 DCEARO C#CCC[N@@H+](C)CC(=O)N1CCN(c2nccc(OC)n2)CC1 ZINC000072284304 396129850 /nfs/dbraw/zinc/12/98/50/396129850.db2.gz VKUSFGXHANWWPA-UHFFFAOYSA-N 1 0 317.393 0.089 50 30 DCEARO C[NH+]=C(NCCN1CCOCC1)NC[C@@H](OC)C(C)(C)C ZINC000177450642 396175756 /nfs/dbraw/zinc/17/57/56/396175756.db2.gz QVHNFPAOSZMURT-CYBMUJFWSA-N 1 0 300.447 0.545 50 30 DCEARO CC[C@@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)CC[N@@H+]1C[C@H](C)O ZINC000239667117 416330221 /nfs/dbraw/zinc/33/02/21/416330221.db2.gz BOXNIWWIYVFNOK-LXZKKBNFSA-N 1 0 322.453 0.572 50 30 DCEARO C#CC[NH+]1CCC(C(=O)NCCNC(=O)c2cccs2)CC1 ZINC000057174271 518268410 /nfs/dbraw/zinc/26/84/10/518268410.db2.gz IQJHHMXFKZLSJV-UHFFFAOYSA-N 1 0 319.430 0.939 50 30 DCEARO C[C@H](CN1CC[NH+](C)CC1)NC(=O)NCC#Cc1ccccc1 ZINC000072270055 524341672 /nfs/dbraw/zinc/34/16/72/524341672.db2.gz ASYTYHXLBVGWBZ-MRXNPFEDSA-N 1 0 314.433 0.973 50 30 DCEARO C=CCNC(=O)CN1C[C@@H](C)[C@@H]([N@@H+]2CCCN(C(C)=O)CC2)C1 ZINC000084714397 545702586 /nfs/dbraw/zinc/70/25/86/545702586.db2.gz MFCRFUNHUVTJKP-ZBFHGGJFSA-N 1 0 322.453 0.163 50 30 DCEARO Cn1nnnc1SCC[NH2+]Cc1cc(C#CCO)cs1 ZINC000952969869 665831020 /nfs/dbraw/zinc/83/10/20/665831020.db2.gz GMPSIAXWNVRFSG-UHFFFAOYSA-N 1 0 309.420 0.497 50 30 DCEARO CCNC(NC[C@]1(N2CCOCC2)CCSC1)=[NH+]CC ZINC000195529798 201398524 /nfs/dbraw/zinc/39/85/24/201398524.db2.gz TYHHCIJQTIEZHO-CQSZACIVSA-N 1 0 300.472 0.769 50 30 DCEARO C#CCOC[C@@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000020707664 182243053 /nfs/dbraw/zinc/24/30/53/182243053.db2.gz OMLBJVBQZUSBHJ-HNNXBMFYSA-N 1 0 304.390 0.828 50 30 DCEARO Cn1c(NCC2([NH+](C)C)CCCC2)c(C#N)c(=O)n(C)c1=O ZINC000041620681 183210478 /nfs/dbraw/zinc/21/04/78/183210478.db2.gz QVCSZXPWWNLDIG-UHFFFAOYSA-N 1 0 305.382 0.242 50 30 DCEARO C[C@@H]1CCCN(C(NCC(=O)N(C)C)=[NH+]C[C@@H]2CCCO2)C1 ZINC000195532351 395831456 /nfs/dbraw/zinc/83/14/56/395831456.db2.gz JIXDAGFPOMMMKK-KGLIPLIRSA-N 1 0 310.442 0.931 50 30 DCEARO N#Cc1cccc(N2CC[N@@H+](C3CCOCC3)C[C@@H](O)C2)n1 ZINC000217619273 395839381 /nfs/dbraw/zinc/83/93/81/395839381.db2.gz JOOCDJKJLZXUJQ-OAHLLOKOSA-N 1 0 302.378 0.615 50 30 DCEARO C[NH+](C)CCO[C@@H]1COCC[C@H]1NC(=O)c1cc(C#N)c[nH]1 ZINC000219258817 395844789 /nfs/dbraw/zinc/84/47/89/395844789.db2.gz ZBPYDQZEEHRYJN-TZMCWYRMSA-N 1 0 306.366 0.352 50 30 DCEARO Cc1nc2n(n1)C[C@H]([NH2+]CC(=O)N[C@@](C)(C#N)C1CC1)CC2 ZINC000072268054 396128206 /nfs/dbraw/zinc/12/82/06/396128206.db2.gz QYZHBNPPPCYHAU-DOMZBBRYSA-N 1 0 302.382 0.299 50 30 DCEARO CCC[C@@H]1C[C@@](C)(C(=O)C[n+]2cccc(C(N)=O)c2)OC1=O ZINC000002295362 415125832 /nfs/dbraw/zinc/12/58/32/415125832.db2.gz MXEDMLHKHITQEU-BZNIZROVSA-O 1 0 305.354 0.764 50 30 DCEARO CN(C)c1ncc(-c2c(C#N)c(N)nc3c2C[C@H]([NH3+])CC3)cn1 ZINC000071759301 415410199 /nfs/dbraw/zinc/41/01/99/415410199.db2.gz XJCNHOJNDWYFJP-SNVBAGLBSA-N 1 0 309.377 0.874 50 30 DCEARO C=C(C)C[NH+]1CCC(NC(=O)N2CCN3CCOC[C@H]3C2)CC1 ZINC000328587320 563929723 /nfs/dbraw/zinc/92/97/23/563929723.db2.gz AFIPQRMEWYLWEN-MRXNPFEDSA-N 1 0 322.453 0.957 50 30 DCEARO C=CC[N@H+]1CCCN(C(=O)[C@H]2CCCN2S(C)(=O)=O)CC1 ZINC000072252510 191086836 /nfs/dbraw/zinc/08/68/36/191086836.db2.gz PHGXFCQPOBJOJS-CYBMUJFWSA-N 1 0 315.439 0.131 50 30 DCEARO C[NH+](C)C[C@H]1C[C@@H](CO)CN(C(=O)c2ccc(C#N)nc2)C1 ZINC000091893792 193122899 /nfs/dbraw/zinc/12/28/99/193122899.db2.gz ILIAOHZUKNIRQE-CHWSQXEVSA-N 1 0 302.378 0.585 50 30 DCEARO CN(Cc1cc(C#N)ccc1F)C(=O)C[N@@H+]1CC[C@@H](C(N)=O)C1 ZINC000052962174 395874104 /nfs/dbraw/zinc/87/41/04/395874104.db2.gz YZWPQNDUFKSIFT-GFCCVEGCSA-N 1 0 318.352 0.463 50 30 DCEARO N#CCN(CC#N)C(=O)CC[N@@H+]1CCC[C@H]1Cn1cccn1 ZINC000069774133 396090134 /nfs/dbraw/zinc/09/01/34/396090134.db2.gz QUZYWGLDNMMNTF-AWEZNQCLSA-N 1 0 300.366 0.613 50 30 DCEARO Cn1cc(C[N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1C#N ZINC000191206488 396416801 /nfs/dbraw/zinc/41/68/01/396416801.db2.gz STEVDENTCFFYBQ-OAHLLOKOSA-N 1 0 316.405 0.968 50 30 DCEARO C[C@H](C(=O)N(C)CCC#N)[N@@H+]1CCCC[C@@H]1CN1CCOCC1 ZINC000075968906 415453080 /nfs/dbraw/zinc/45/30/80/415453080.db2.gz FPFWABMRFOKWKZ-HZPDHXFCSA-N 1 0 322.453 0.934 50 30 DCEARO C=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005340216 277862410 /nfs/dbraw/zinc/86/24/10/277862410.db2.gz IYAPCGUZAFXCRK-HNNXBMFYSA-N 1 0 318.421 0.774 50 30 DCEARO CO[C@H]1CCC[N@H+](CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)C1 ZINC000091555002 337380887 /nfs/dbraw/zinc/38/08/87/337380887.db2.gz JBOXPYQCKJIKLE-JKSUJKDBSA-N 1 0 322.453 0.790 50 30 DCEARO C#CC[NH+]1CCC(C(=O)NCCN2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000065415359 518268820 /nfs/dbraw/zinc/26/88/20/518268820.db2.gz LMIUQYQKIGOBCY-GJZGRUSLSA-N 1 0 307.438 0.557 50 30 DCEARO CN1C(=O)N(C)C2(CC[NH+](Cc3c[nH]c(C#N)c3)CC2)C1=O ZINC000670469710 547100329 /nfs/dbraw/zinc/10/03/29/547100329.db2.gz KSGPACWAPQZKEV-UHFFFAOYSA-N 1 0 301.350 0.745 50 30 DCEARO N#CC1(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCC[NH3+])C2)CC1 ZINC000072410120 191154588 /nfs/dbraw/zinc/15/45/88/191154588.db2.gz VKTNXJWYULPHIY-QWHCGFSZSA-N 1 0 304.394 0.478 50 30 DCEARO C[N@H+](CCO)C[C@@H]1CN(C(=O)c2ccccc2C#N)C[C@@H]1CO ZINC000091391394 193050867 /nfs/dbraw/zinc/05/08/67/193050867.db2.gz OVQPPEGTLKPJNR-HUUCEWRRSA-N 1 0 317.389 0.163 50 30 DCEARO 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CN(Cc1ccccc1)C(=O)CNC(=[NH2+])NC[C@@H]1CCCO1 ZINC000058159593 184082114 /nfs/dbraw/zinc/08/21/14/184082114.db2.gz OLVUOUVQCLHGCG-AWEZNQCLSA-N 1 0 304.394 0.728 50 30 DCEARO C#CC[NH+]1CCC(C(=O)N2CC(=O)N[C@H]3CCCC[C@@H]32)CC1 ZINC000089261663 395709606 /nfs/dbraw/zinc/70/96/06/395709606.db2.gz VFCHLCINSVITFD-GJZGRUSLSA-N 1 0 303.406 0.601 50 30 DCEARO [NH2+]=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)N1CCCCCC1 ZINC000097228076 395756439 /nfs/dbraw/zinc/75/64/39/395756439.db2.gz DSIMLBBLADDTLS-JKSUJKDBSA-N 1 0 324.469 0.914 50 30 DCEARO CC(=O)N1CCN([C@@H]2CN(C[C@@H](C#N)CCC#N)C[C@@H]2C)CC1 ZINC000107058188 395784880 /nfs/dbraw/zinc/78/48/80/395784880.db2.gz PEKZMEAJIZPZDM-USXIJHARSA-N 1 0 317.437 0.914 50 30 DCEARO C[C@@H](O)C[N@@H+]1CCN(CC(=O)Nc2sccc2C#N)C[C@@H]1C ZINC000071864202 396119872 /nfs/dbraw/zinc/11/98/72/396119872.db2.gz OGPFBYWKGDFYCS-NWDGAFQWSA-N 1 0 322.434 0.945 50 30 DCEARO OCC#Cc1ccc(C[N@H+]2C[C@@H]3C[C@@H](O)[C@@H](O)C[C@@H]3C2)cc1 ZINC000215475936 416327245 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CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CC[N@@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000252474743 257258710 /nfs/dbraw/zinc/25/87/10/257258710.db2.gz LJFWAXGNUYZWNC-LJIGWXMPSA-N 1 0 324.469 0.816 50 30 DCEARO CC(=O)N1CCC[C@@H]1[C@H]1CCC[N@H+]1CC(=O)N(C)CCC#N ZINC000071880496 396122763 /nfs/dbraw/zinc/12/27/63/396122763.db2.gz XFYLTQIFQZIDHY-HUUCEWRRSA-N 1 0 306.410 0.834 50 30 DCEARO C=CCCS(=O)(=O)N1CCC[C@@H]1C[N@H+]1CCC[C@H]1CO ZINC000241774182 416330547 /nfs/dbraw/zinc/33/05/47/416330547.db2.gz RNSPKIQXJSOLPU-KGLIPLIRSA-N 1 0 302.440 0.813 50 30 DCEARO N#Cc1ccc(CNC(=O)NC[C@H](O)C[NH+]2CCCC2)cc1 ZINC000534667075 334319147 /nfs/dbraw/zinc/31/91/47/334319147.db2.gz GFYXYZBOYICVTD-HNNXBMFYSA-N 1 0 302.378 0.814 50 30 DCEARO N#Cc1ccc(OC[C@H](O)C[NH2+][C@@H]2CCc3ncnn3C2)cc1 ZINC000069950681 337366544 /nfs/dbraw/zinc/36/65/44/337366544.db2.gz ZNSLUAZRCOEJAR-ZIAGYGMSSA-N 1 0 313.361 0.494 50 30 DCEARO Cc1c(C[N@H+]2C[C@@H]3COC[C@H](C2)N(C)C3=O)cc(C#N)n1C ZINC001704314670 1179971510 /nfs/dbraw/zinc/97/15/10/1179971510.db2.gz WKQVEIBFDZKATJ-HIFRSBDPSA-N 1 0 302.378 0.494 50 30 DCEARO CC[N@@H+]1C[C@H](NC(=O)c2ccc(C#CC(C)(C)O)o2)[C@@H](OC)C1 ZINC000824504889 758777531 /nfs/dbraw/zinc/77/75/31/758777531.db2.gz UFRXGOAQVJGTIN-ZFWWWQNUSA-N 1 0 320.389 0.851 50 30 DCEARO C[N@@H+]1CCC[C@@H]1[C@H]1COCCN1S(=O)(=O)CCCC#N ZINC000585115168 766284205 /nfs/dbraw/zinc/28/42/05/766284205.db2.gz PBFHAZVQSIJLKP-CHWSQXEVSA-N 1 0 301.412 0.415 50 30 DCEARO C=CC[C@]1(CO)CCC[N@@H+](CCCS(=O)(=O)N(C)C)C1 ZINC000091461596 193059426 /nfs/dbraw/zinc/05/94/26/193059426.db2.gz CIGIOVOVWRQRSA-AWEZNQCLSA-N 1 0 304.456 0.919 50 30 DCEARO Cn1cc(C[N@@H+]2CC[C@@]3(C2)CCCN(CCO)C3=O)cc1C#N ZINC000091965372 193133592 /nfs/dbraw/zinc/13/35/92/193133592.db2.gz RIYVSXZCSZBQDG-QGZVFWFLSA-N 1 0 316.405 0.704 50 30 DCEARO C=CCNS(=O)(=O)c1ccc(C(=O)NCC[NH+](C)C)cc1 ZINC000009482210 395685427 /nfs/dbraw/zinc/68/54/27/395685427.db2.gz FVCFUZLZOBEUQA-UHFFFAOYSA-N 1 0 311.407 0.442 50 30 DCEARO C[C@@H](C(=O)NC(N)=O)[N@@H+]1CC[C@@H](CNc2ncccc2C#N)C1 ZINC000222202343 395851856 /nfs/dbraw/zinc/85/18/56/395851856.db2.gz ZGGGXVRVILUXEX-QWRGUYRKSA-N 1 0 316.365 0.270 50 30 DCEARO C[C@H](O)C[N@@H+]1CCN(CC(=O)N[C@](C)(C#N)C2CC2)C[C@H]1C ZINC000106868018 415653155 /nfs/dbraw/zinc/65/31/55/415653155.db2.gz GYGHCAOVZWFCLB-DVOMOZLQSA-N 1 0 308.426 0.182 50 30 DCEARO CN(C(=O)CN1CCO[C@@H](C[NH+](C)C)C1)C1(C#N)CCCCC1 ZINC000075605784 289217453 /nfs/dbraw/zinc/21/74/53/289217453.db2.gz BLABSASMRANEIL-HNNXBMFYSA-N 1 0 322.453 0.934 50 30 DCEARO CN(CC(N)=O)C[C@@H]1CN(CC(=O)NC(C)(C)C)CCO1 ZINC000328586670 563929687 /nfs/dbraw/zinc/92/96/87/563929687.db2.gz WOLLMNSWBJVGMA-LLVKDONJSA-N 1 0 300.403 0.909 50 30 DCEARO CS(=O)(=O)NCC[NH+]=C(NCc1ccccc1)N1CCCC1 ZINC000095350509 662959656 /nfs/dbraw/zinc/95/96/56/662959656.db2.gz GRXIDPDVNMFFOC-UHFFFAOYSA-N 1 0 324.450 0.777 50 30 DCEARO C#CCN1CCN(C(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000089888144 395715887 /nfs/dbraw/zinc/71/58/87/395715887.db2.gz ZJOPBVWFQKXNOG-MRXNPFEDSA-N 1 0 322.453 0.304 50 30 DCEARO C=CCCS(=O)(=O)N1CC[C@@H]([NH+]2CCN(C)CC2)[C@@H](C)C1 ZINC000253417057 396027963 /nfs/dbraw/zinc/02/79/63/396027963.db2.gz QWQWOAZJAGGGBN-LSDHHAIUSA-N 1 0 315.483 0.850 50 30 DCEARO CN(C)C(=O)[C@@H]1CCC[N@H+](CC(=O)N(CCC#N)CCC#N)C1 ZINC000068970538 396066883 /nfs/dbraw/zinc/06/68/83/396066883.db2.gz PKUBWSANHIRETQ-CQSZACIVSA-N 1 0 319.409 0.443 50 30 DCEARO C[C@H](CNC(=O)Nc1cc(C#N)ccn1)C[NH+]1CCN(C)CC1 ZINC000170609651 396095067 /nfs/dbraw/zinc/09/50/67/396095067.db2.gz JNCCLOOHWQZFGZ-CYBMUJFWSA-N 1 0 316.409 0.958 50 30 DCEARO COC(=O)c1sccc1S(=O)(=O)NCC#CC[NH+](C)C ZINC000075164386 415442921 /nfs/dbraw/zinc/44/29/21/415442921.db2.gz OYACVLTYCFVCTO-UHFFFAOYSA-N 1 0 316.404 0.378 50 30 DCEARO CCn1cc(C(=O)NC2CC[NH+]([C@@H]3CCN(C)C3=O)CC2)cn1 ZINC000329200835 416156559 /nfs/dbraw/zinc/15/65/59/416156559.db2.gz WKXPLEOLKGFKBR-CQSZACIVSA-N 1 0 319.409 0.903 50 30 DCEARO N#Cc1ccc(C(=O)N2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)cn1 ZINC000244673672 262548728 /nfs/dbraw/zinc/54/87/28/262548728.db2.gz HTNWXLWEIUXUNU-GJZGRUSLSA-N 1 0 300.362 0.624 50 30 DCEARO C#CCOC[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000020707430 182242920 /nfs/dbraw/zinc/24/29/20/182242920.db2.gz HOEOERFJXLWVPO-INIZCTEOSA-N 1 0 304.390 0.828 50 30 DCEARO C=CCn1c(C[NH3+])nnc1SCc1noc(C(=O)N(C)C)n1 ZINC000426533832 257247611 /nfs/dbraw/zinc/24/76/11/257247611.db2.gz AOWKOBJDNYNVSP-UHFFFAOYSA-N 1 0 323.382 0.300 50 30 DCEARO CN(C[C@H](O)CN1CC[NH+](C)CC1)c1cccc(F)c1C#N ZINC000071893793 396123851 /nfs/dbraw/zinc/12/38/51/396123851.db2.gz MHMZCVBGDACJTH-ZDUSSCGKSA-N 1 0 306.385 0.742 50 30 DCEARO Cn1c(NCC23CCC[NH+](CCC2)C3)c(C#N)c(=O)n(C)c1=O ZINC000585132778 396640743 /nfs/dbraw/zinc/64/07/43/396640743.db2.gz UYMVQHOAKCHKSS-UHFFFAOYSA-N 1 0 317.393 0.244 50 30 DCEARO C=CCc1c(C)[nH+]c(N)nc1N1CC[C@]2(CC(=O)NC2=O)C1 ZINC000095354957 415555124 /nfs/dbraw/zinc/55/51/24/415555124.db2.gz OQWJREQDYFWNJW-HNNXBMFYSA-N 1 0 301.350 0.339 50 30 DCEARO CC[C@@H]1CN(CC(=O)N[C@](C)(C#N)C2CC2)CC[N@@H+]1C[C@H](C)O ZINC000106929185 415656096 /nfs/dbraw/zinc/65/60/96/415656096.db2.gz BOXNIWWIYVFNOK-YSVLISHTSA-N 1 0 322.453 0.572 50 30 DCEARO C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[N@@H+]1CCCC[C@H]1C ZINC000052101645 274226293 /nfs/dbraw/zinc/22/62/93/274226293.db2.gz YELMVMQQKIRPDN-NEPJUHHUSA-N 1 0 319.409 0.630 50 30 DCEARO N#CCc1ccc(OC[C@H](O)C[NH2+]CCN2CCOCC2)cc1 ZINC000022789901 526486387 /nfs/dbraw/zinc/48/63/87/526486387.db2.gz KQWCMWFRZDBTLH-MRXNPFEDSA-N 1 0 319.405 0.414 50 30 DCEARO C[NH+](C)[C@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C[C@@H]1O ZINC000826782645 758842327 /nfs/dbraw/zinc/84/23/27/758842327.db2.gz RTDQDSSUXSLXPJ-KBPBESRZSA-N 1 0 309.391 0.244 50 30 DCEARO C[NH+](C)C[C@H]1C[C@H](CO)CN(C(=O)c2ccc(C#N)nc2)C1 ZINC000091876578 193122166 /nfs/dbraw/zinc/12/21/66/193122166.db2.gz ILIAOHZUKNIRQE-OLZOCXBDSA-N 1 0 302.378 0.585 50 30 DCEARO C#CCN1CCN(C(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000089888145 395715732 /nfs/dbraw/zinc/71/57/32/395715732.db2.gz ZJOPBVWFQKXNOG-INIZCTEOSA-N 1 0 322.453 0.304 50 30 DCEARO C[C@@H](O)C[N@@H+]1CCN(CC(=O)Nc2sccc2C#N)C[C@H]1C ZINC000071864201 396119471 /nfs/dbraw/zinc/11/94/71/396119471.db2.gz OGPFBYWKGDFYCS-VXGBXAGGSA-N 1 0 322.434 0.945 50 30 DCEARO C=CCNC(=O)[C@H](C)[N@H+]1C[C@H](N2CCN(C(C)=O)CC2)[C@@H](C)C1 ZINC000076055864 396194862 /nfs/dbraw/zinc/19/48/62/396194862.db2.gz BRHVBKRJTGHGKH-DZKIICNBSA-N 1 0 322.453 0.162 50 30 DCEARO C[C@H]([NH2+][C@@H]1CCc2ncnn2C1)C(=O)NC1(C#N)CCCCC1 ZINC000071871709 415407742 /nfs/dbraw/zinc/40/77/42/415407742.db2.gz BPVWLGIRRJGHFD-QWHCGFSZSA-N 1 0 316.409 0.914 50 30 DCEARO C=CCCS(=O)(=O)N1CCC[C@H]1C[N@H+]1CCC[C@@H]1CO ZINC000095433354 415556732 /nfs/dbraw/zinc/55/67/32/415556732.db2.gz RNSPKIQXJSOLPU-UONOGXRCSA-N 1 0 302.440 0.813 50 30 DCEARO CC1(C)CN(C(=O)CNC(=O)c2ccc(C#N)cc2)CC[NH2+]1 ZINC000097096115 337382168 /nfs/dbraw/zinc/38/21/68/337382168.db2.gz IYNLSOWWKXUQRQ-UHFFFAOYSA-N 1 0 300.362 0.498 50 30 DCEARO CC(C)(C#N)CCC[N@@H+]1CCC[C@H](CNS(N)(=O)=O)C1 ZINC000078972625 185138016 /nfs/dbraw/zinc/13/80/16/185138016.db2.gz YFJXZJWCKNGLDA-GFCCVEGCSA-N 1 0 302.444 0.821 50 30 DCEARO C[N@@H+]1CCN(Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO ZINC000020536371 182228260 /nfs/dbraw/zinc/22/82/60/182228260.db2.gz OMWNVFHAVDSXLZ-SFHVURJKSA-N 1 0 302.418 0.919 50 30 DCEARO C#CCOC[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000020707426 182243049 /nfs/dbraw/zinc/24/30/49/182243049.db2.gz HOEOERFJXLWVPO-MRXNPFEDSA-N 1 0 304.390 0.828 50 30 DCEARO C[NH2+]Cc1cn(CC2CCN(c3nccnc3C#N)CC2)nn1 ZINC000020780163 395691356 /nfs/dbraw/zinc/69/13/56/395691356.db2.gz AXPMXLZQHRCPAT-UHFFFAOYSA-N 1 0 312.381 0.576 50 30 DCEARO C[N@@H+]1CCC[C@H](C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)C1 ZINC000225798845 395863826 /nfs/dbraw/zinc/86/38/26/395863826.db2.gz ZPKGTNFSMBFTOD-QWHCGFSZSA-N 1 0 315.377 0.670 50 30 DCEARO Cc1nn(C[C@H](O)C[NH+]2CCC(C)CC2)c(=O)c(C#N)c1C ZINC000071825097 396117291 /nfs/dbraw/zinc/11/72/91/396117291.db2.gz YZIOSDQHODMDPB-CQSZACIVSA-N 1 0 304.394 0.825 50 30 DCEARO N#CCN(CC#N)C(=O)CC[N@@H+]1CCC[C@@H]1Cn1cncn1 ZINC000071875180 396120710 /nfs/dbraw/zinc/12/07/10/396120710.db2.gz SLLGTTVMTSPTID-CYBMUJFWSA-N 1 0 301.354 0.008 50 30 DCEARO N#CCN(CC#N)C(=O)CC[N@@H+]1CCC[C@H]1Cn1cncn1 ZINC000071875176 396120727 /nfs/dbraw/zinc/12/07/27/396120727.db2.gz SLLGTTVMTSPTID-ZDUSSCGKSA-N 1 0 301.354 0.008 50 30 DCEARO C[C@@H]([NH2+]C[C@H]1CN(C)CCO1)C(=O)NC1(C#N)CCCCC1 ZINC000072267939 415413893 /nfs/dbraw/zinc/41/38/93/415413893.db2.gz JAHGDNZMYWSWLD-KGLIPLIRSA-N 1 0 308.426 0.638 50 30 DCEARO [NH2+]=C(NCc1ccc(N2CCOCC2)c(F)c1)N1CCOCC1 ZINC000075127914 415438868 /nfs/dbraw/zinc/43/88/68/415438868.db2.gz HVLVYDRPSUJWOL-UHFFFAOYSA-N 1 0 322.384 0.809 50 30 DCEARO C=CC[C@@]1(CO)CCC[N@@H+](CCCS(=O)(=O)N(C)C)C1 ZINC000091461592 415534262 /nfs/dbraw/zinc/53/42/62/415534262.db2.gz CIGIOVOVWRQRSA-CQSZACIVSA-N 1 0 304.456 0.919 50 30 DCEARO C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)N[C@H]1[C@@H]2COC[C@@H]21 ZINC000330011007 336105830 /nfs/dbraw/zinc/10/58/30/336105830.db2.gz HMWSUGUUJBRRBI-SPWCGHHHSA-N 1 0 309.410 0.730 50 30 DCEARO COCC[N@H+](C)CCC(=O)N1CCCn2nc(C#N)cc2C1 ZINC000670464662 547099460 /nfs/dbraw/zinc/09/94/60/547099460.db2.gz XPIZHNZCDVZRGN-UHFFFAOYSA-N 1 0 305.382 0.455 50 30 DCEARO C=CC[C@]1(CO)CCCN(C(=O)[C@@H]2CCC[N@@H+](CC(N)=O)C2)C1 ZINC000952960846 768961957 /nfs/dbraw/zinc/96/19/57/768961957.db2.gz ZCUSKXHFASTIKF-PBHICJAKSA-N 1 0 323.437 0.361 50 30 DCEARO [NH2+]=C(NCCc1nnc2n1CCCCC2)NC[C@H]1CCCO1 ZINC000058184860 184085979 /nfs/dbraw/zinc/08/59/79/184085979.db2.gz HPCQMKDBPWUPCA-GFCCVEGCSA-N 1 0 306.414 0.630 50 30 DCEARO C#CCNC(=O)[C@H](C)[NH+]1CCC([C@H](O)c2nccn2C)CC1 ZINC000089925817 395716644 /nfs/dbraw/zinc/71/66/44/395716644.db2.gz DTLVNYQDLMAIDU-JSGCOSHPSA-N 1 0 304.394 0.303 50 30 DCEARO C#CCNC(=O)[C@@H](C)[NH+]1CCC([C@@H](O)c2nccn2C)CC1 ZINC000089925820 395716662 /nfs/dbraw/zinc/71/66/62/395716662.db2.gz DTLVNYQDLMAIDU-TZMCWYRMSA-N 1 0 304.394 0.303 50 30 DCEARO [NH2+]=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)N1CCCCCC1 ZINC000097228073 395756668 /nfs/dbraw/zinc/75/66/68/395756668.db2.gz DSIMLBBLADDTLS-HZPDHXFCSA-N 1 0 324.469 0.914 50 30 DCEARO CC[C@H]1CN(CC(=O)NC2(C#N)CCCC2)CC[N@@H+]1CCOC ZINC000069872491 396092878 /nfs/dbraw/zinc/09/28/78/396092878.db2.gz MROAKKQMXNDLGK-HNNXBMFYSA-N 1 0 322.453 0.982 50 30 DCEARO CC[NH+](CC)CC(=O)N1CCN(c2cccnc2C#N)CC1 ZINC000277906152 396094214 /nfs/dbraw/zinc/09/42/14/396094214.db2.gz RMFBECVHSJYNCS-UHFFFAOYSA-N 1 0 301.394 0.944 50 30 DCEARO CNC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C#N)cc2)CC1 ZINC000025755376 415165063 /nfs/dbraw/zinc/16/50/63/415165063.db2.gz CNUHDGMVHFEUCB-OAHLLOKOSA-N 1 0 317.389 0.756 50 30 DCEARO CCCC[NH+]1CCC(NS(=O)(=O)N(C)CCC#N)CC1 ZINC000068902641 415398099 /nfs/dbraw/zinc/39/80/99/415398099.db2.gz IJITXYOYUZXYFV-UHFFFAOYSA-N 1 0 302.444 0.931 50 30 DCEARO N#Cc1cc(Br)cc(S(=O)(=O)NCCC[NH3+])c1 ZINC000095972578 415569647 /nfs/dbraw/zinc/56/96/47/415569647.db2.gz UROUXEABLDAPLF-UHFFFAOYSA-N 1 0 318.196 0.948 50 30 DCEARO C#CCN(C[C@@H]1CCCO1)C(=O)NC[C@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000107579129 415669194 /nfs/dbraw/zinc/66/91/94/415669194.db2.gz DJDRBLJWNHGFOB-JYJNAYRXSA-N 1 0 321.421 0.673 50 30 DCEARO N#Cc1ccc(OC[C@H](O)C[NH2+][C@H]2CCc3ncnn3C2)cc1 ZINC000069950683 337366504 /nfs/dbraw/zinc/36/65/04/337366504.db2.gz ZNSLUAZRCOEJAR-UONOGXRCSA-N 1 0 313.361 0.494 50 30 DCEARO CC(C)CN1CCO[C@H](C[NH2+]CC(=O)N[C@@](C)(C#N)C(C)C)C1 ZINC000069517746 528019342 /nfs/dbraw/zinc/01/93/42/528019342.db2.gz XEVUYNJLVGTJBH-WBVHZDCISA-N 1 0 324.469 0.987 50 30 DCEARO N#Cc1ccc(N2CCOC[C@@](O)(C[NH+]3CCCC3)C2)nc1 ZINC000077408305 191711506 /nfs/dbraw/zinc/71/15/06/191711506.db2.gz GIVXDDCPEWSRNG-MRXNPFEDSA-N 1 0 302.378 0.617 50 30 DCEARO COCC[NH+](CCOC)C[C@H](O)COc1ccc(C#N)cc1 ZINC000006552170 181353578 /nfs/dbraw/zinc/35/35/78/181353578.db2.gz GNBVHIBRFMLGEO-HNNXBMFYSA-N 1 0 308.378 0.893 50 30 DCEARO CC#CC[NH2+]C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 ZINC000095996919 256550256 /nfs/dbraw/zinc/55/02/56/256550256.db2.gz IERPZRPVDUXGTO-UHFFFAOYSA-N 1 0 310.423 0.793 50 30 DCEARO [NH2+]=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)N1CCCCCC1 ZINC000097228071 395756530 /nfs/dbraw/zinc/75/65/30/395756530.db2.gz DSIMLBBLADDTLS-CVEARBPZSA-N 1 0 324.469 0.914 50 30 DCEARO CC(C)[NH+]1CCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1 ZINC000071827023 396116815 /nfs/dbraw/zinc/11/68/15/396116815.db2.gz JASPWMRHYUFGRI-UHFFFAOYSA-N 1 0 301.394 0.942 50 30 DCEARO CN(C[C@H](O)CN1CC[NH+](C)CC1)c1ccc(Cl)c(C#N)n1 ZINC000079017036 396260237 /nfs/dbraw/zinc/26/02/37/396260237.db2.gz NBJHDXIZAGEICU-LBPRGKRZSA-N 1 0 323.828 0.651 50 30 DCEARO COc1ccccc1[C@H](CNC(=[NH2+])N1CCOCC1)N(C)C ZINC000104155105 415623936 /nfs/dbraw/zinc/62/39/36/415623936.db2.gz PMRWEPKARQZBAK-AWEZNQCLSA-N 1 0 306.410 0.945 50 30 DCEARO C=CCCS(=O)(=O)N1CCCC[C@H](N2CC[NH+](C)CC2)C1 ZINC000170592947 416027500 /nfs/dbraw/zinc/02/75/00/416027500.db2.gz JAQJDTQDZRBRCP-HNNXBMFYSA-N 1 0 315.483 0.994 50 30 DCEARO C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[N@@H+]1CCCC[C@H]1C ZINC000242273614 416330493 /nfs/dbraw/zinc/33/04/93/416330493.db2.gz YELMVMQQKIRPDN-VXGBXAGGSA-N 1 0 319.409 0.630 50 30 DCEARO CCOc1ccc(N2C(=O)C[C@H](SC(N)=[NH+]N)C2=O)cc1 ZINC000027825335 521036335 /nfs/dbraw/zinc/03/63/35/521036335.db2.gz DNIIRMCLJZEQNU-JTQLQIEISA-N 1 0 308.363 0.639 50 30 DCEARO C=CCC(O)(CC=C)CNC(=O)[C@@H]1CCC[N@@H+](CC(N)=O)C1 ZINC000670449745 547096213 /nfs/dbraw/zinc/09/62/13/547096213.db2.gz AXBKPGQVGLSXII-CYBMUJFWSA-N 1 0 309.410 0.183 50 30 DCEARO CCOC(=O)c1cc(C(=O)OCC)c(N/[NH+]=C/N(C)C)[nH]c1=O ZINC000004002695 181061557 /nfs/dbraw/zinc/06/15/57/181061557.db2.gz QNEAOHQFPQYOPX-OVCLIPMQSA-N 1 0 324.337 0.645 50 30 DCEARO CC[NH+](CC)CC(=O)N1CCN(c2nc(C)cc(C#N)n2)CC1 ZINC000281301385 216223147 /nfs/dbraw/zinc/22/31/47/216223147.db2.gz ZDYZYFDTNFOJPW-UHFFFAOYSA-N 1 0 316.409 0.647 50 30 DCEARO C=CCN1CC[C@]2(CN(C(=O)COC)CC[N@@H+]2C)CCC1=O ZINC000091409960 193051792 /nfs/dbraw/zinc/05/17/92/193051792.db2.gz QEFONJNKIWVECD-INIZCTEOSA-N 1 0 309.410 0.344 50 30 DCEARO C=CC[C@@]1(CO)CCCN(C(=O)CC[NH+]2CCN(C)CC2)C1 ZINC000091651188 193085051 /nfs/dbraw/zinc/08/50/51/193085051.db2.gz WVORBILRMKUKOX-QGZVFWFLSA-N 1 0 309.454 0.801 50 30 DCEARO NC(=[NH2+])Nc1nc(CCN2C(=O)c3ccccc3C2=O)cs1 ZINC000012960962 395688238 /nfs/dbraw/zinc/68/82/38/395688238.db2.gz CFFKDDLABFMJTH-UHFFFAOYSA-N 1 0 315.358 0.887 50 30 DCEARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1cc(F)cc(C#N)c1 ZINC000067771681 396033500 /nfs/dbraw/zinc/03/35/00/396033500.db2.gz IWRLIWINWVBNAB-OLZOCXBDSA-N 1 0 304.325 0.375 50 30 DCEARO CC(=O)N1CCC[C@H]1[C@@H]1CCC[N@H+]1CC(=O)N(C)CCC#N ZINC000071880495 396122991 /nfs/dbraw/zinc/12/29/91/396122991.db2.gz XFYLTQIFQZIDHY-GJZGRUSLSA-N 1 0 306.410 0.834 50 30 DCEARO CN(C)CC[NH+]1CCC(CNC(=O)c2ccc(C#N)cn2)CC1 ZINC000071907647 396124646 /nfs/dbraw/zinc/12/46/46/396124646.db2.gz QJUVHSVQBQPURO-UHFFFAOYSA-N 1 0 315.421 0.957 50 30 DCEARO CN1CCO[C@@H](C[NH2+]CC(=O)NC2(C#N)CCCCCC2)C1 ZINC000072267975 396127838 /nfs/dbraw/zinc/12/78/38/396127838.db2.gz KGZCGMPXPRFXKO-AWEZNQCLSA-N 1 0 308.426 0.639 50 30 DCEARO C#CC[NH+]1CCC(C(=O)NCCNc2ncccc2C#N)CC1 ZINC000057171700 518268846 /nfs/dbraw/zinc/26/88/46/518268846.db2.gz MHERZVRNUFILRZ-UHFFFAOYSA-N 1 0 311.389 0.827 50 30 DCEARO CC[NH+]=C(NCCN1CCCS1(=O)=O)NCc1ccco1 ZINC000095350497 685111522 /nfs/dbraw/zinc/11/15/22/685111522.db2.gz ZJONPCAQGFWCSB-UHFFFAOYSA-N 1 0 314.411 0.370 50 30 DCEARO OCC#Cc1ccc(C[N@H+]2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1 ZINC001529167296 1014511749 /nfs/dbraw/zinc/51/17/49/1014511749.db2.gz IOJIRRDORXPCRL-IEBWSBKVSA-N 1 0 323.396 0.856 50 30 DCEARO CN(C(=O)CN1CCO[C@H](C[NH+](C)C)C1)C1(C#N)CCCCC1 ZINC000075605780 282127328 /nfs/dbraw/zinc/12/73/28/282127328.db2.gz BLABSASMRANEIL-OAHLLOKOSA-N 1 0 322.453 0.934 50 30 DCEARO C[NH+](C)C[C@@H]1CN(C[C@@H](O)COc2ccc(C#N)cc2)CCO1 ZINC000106785934 194251304 /nfs/dbraw/zinc/25/13/04/194251304.db2.gz DRBFWGXHUDHZOO-NVXWUHKLSA-N 1 0 319.405 0.560 50 30 DCEARO C=CCNC(=O)[C@H](C)[NH+]1CCC(c2ccnn2CCO)CC1 ZINC000058295866 184102101 /nfs/dbraw/zinc/10/21/01/184102101.db2.gz DOIUUJMTARBJGI-ZDUSSCGKSA-N 1 0 306.410 0.746 50 30 DCEARO C=CCN(C)S(=O)(=O)c1c(C)nn(CC[NH+](C)C)c1C ZINC000170619197 396095920 /nfs/dbraw/zinc/09/59/20/396095920.db2.gz OYXGJZRLQDONFF-UHFFFAOYSA-N 1 0 300.428 0.868 50 30 DCEARO CC(=O)N1CCC[C@@H]1[C@@H]1CCC[N@H+]1CC(=O)N(C)CCC#N ZINC000071880493 396122364 /nfs/dbraw/zinc/12/23/64/396122364.db2.gz XFYLTQIFQZIDHY-LSDHHAIUSA-N 1 0 306.410 0.834 50 30 DCEARO C=CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 ZINC000076055860 396195028 /nfs/dbraw/zinc/19/50/28/396195028.db2.gz BRHVBKRJTGHGKH-YCPHGPKFSA-N 1 0 322.453 0.162 50 30 DCEARO C#CCOC[C@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000002139536 415125117 /nfs/dbraw/zinc/12/51/17/415125117.db2.gz FGWYSSQLUOTENV-RRFJBIMHSA-N 1 0 302.374 0.278 50 30 biogenic DCEARO CCC[C@@H]1C[C@](C)(C(=O)C[n+]2cccc(C(N)=O)c2)OC1=O ZINC000002295360 415126428 /nfs/dbraw/zinc/12/64/28/415126428.db2.gz MXEDMLHKHITQEU-BDJLRTHQSA-O 1 0 305.354 0.764 50 30 DCEARO [NH2+]=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)NCC1CCC1 ZINC000104160873 415623022 /nfs/dbraw/zinc/62/30/22/415623022.db2.gz AGVCESPRSHXHJD-GJZGRUSLSA-N 1 0 310.442 0.428 50 30 DCEARO C#CC[NH+]1CCC(C(=O)N2CC(=O)N[C@@H]3CCCC[C@@H]32)CC1 ZINC000089261665 276783235 /nfs/dbraw/zinc/78/32/35/276783235.db2.gz VFCHLCINSVITFD-CABCVRRESA-N 1 0 303.406 0.601 50 30 DCEARO N#C[C@@H]1CCC[C@H]([NH2+][C@H]2CC(=O)N(CCN3CCOCC3)C2)C1 ZINC000249037780 303159572 /nfs/dbraw/zinc/15/95/72/303159572.db2.gz TUDXTJRJNZJNAY-PMPSAXMXSA-N 1 0 320.437 0.591 50 30 DCEARO CCOC(=O)C=CC(=O)N=C(N)NC(=[NH2+])Nc1ccccc1O ZINC000004608522 520400601 /nfs/dbraw/zinc/40/06/01/520400601.db2.gz UKLAVHGUJPJRJF-BQYQJAHWSA-N 1 0 319.321 0.289 50 30 DCEARO C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2CC(=O)N(CCC#N)CCC#N ZINC000887268898 667862834 /nfs/dbraw/zinc/86/28/34/667862834.db2.gz XSIWBVRCQBMITJ-LSDHHAIUSA-N 1 0 303.410 0.811 50 30 DCEARO COCC[NH+](CCOC)C[C@@H](O)COc1ccc(C#N)cc1 ZINC000006552171 181353360 /nfs/dbraw/zinc/35/33/60/181353360.db2.gz GNBVHIBRFMLGEO-OAHLLOKOSA-N 1 0 308.378 0.893 50 30 DCEARO CNS(=O)(=O)Cc1cccc(C[NH+]=C(N(C)C)N(C)C)c1 ZINC000195529979 395831796 /nfs/dbraw/zinc/83/17/96/395831796.db2.gz GZPQMXQNPZMDCZ-UHFFFAOYSA-N 1 0 312.439 0.715 50 30 DCEARO C=CCSCC(=O)N1CCC([N@H+]2CCC[C@@H]2C(N)=O)CC1 ZINC000069666560 396086232 /nfs/dbraw/zinc/08/62/32/396086232.db2.gz SNBACYAZQNWLCT-CYBMUJFWSA-N 1 0 311.451 0.846 50 30 DCEARO C[C@H]([NH2+][C@H]1CCc2ncnn2C1)C(=O)NC1(C#N)CCCCC1 ZINC000071871711 396120428 /nfs/dbraw/zinc/12/04/28/396120428.db2.gz BPVWLGIRRJGHFD-STQMWFEESA-N 1 0 316.409 0.914 50 30 DCEARO CC[NH+]=C(NCCCNS(=O)(=O)CC)NCCC(C)C ZINC000072271910 396128660 /nfs/dbraw/zinc/12/86/60/396128660.db2.gz FLRXMYIGWLQHTO-UHFFFAOYSA-N 1 0 306.476 0.917 50 30 DCEARO C#CCOC[C@@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000002139538 415125731 /nfs/dbraw/zinc/12/57/31/415125731.db2.gz FGWYSSQLUOTENV-ZNMIVQPWSA-N 1 0 302.374 0.278 50 30 biogenic DCEARO C=CCN1CC2(CCC1=O)CCN(C(=O)C[C@@H](O)C[NH3+])CC2 ZINC000091350597 415533959 /nfs/dbraw/zinc/53/39/59/415533959.db2.gz UXMXYBQIKYQHHU-CYBMUJFWSA-N 1 0 309.410 0.113 50 30 DCEARO [NH2+]=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)NCC1CCC1 ZINC000104160875 415624173 /nfs/dbraw/zinc/62/41/73/415624173.db2.gz AGVCESPRSHXHJD-LSDHHAIUSA-N 1 0 310.442 0.428 50 30 DCEARO C[C@@H](C(=O)N(C)CCC#N)[N@@H+]1CCCC[C@H]1CN1CCOCC1 ZINC000247266652 416332856 /nfs/dbraw/zinc/33/28/56/416332856.db2.gz FPFWABMRFOKWKZ-HOTGVXAUSA-N 1 0 322.453 0.934 50 30 DCEARO C[C@@H]([NH2+][C@@H]1CCc2ncnn2C1)C(=O)NC1(C#N)CCCCC1 ZINC000071871710 278376246 /nfs/dbraw/zinc/37/62/46/278376246.db2.gz BPVWLGIRRJGHFD-CHWSQXEVSA-N 1 0 316.409 0.914 50 30 DCEARO COc1ccc(CCNC(=[NH2+])NC[C@H](C)N2CCOCC2)cc1 ZINC000078724165 523914363 /nfs/dbraw/zinc/91/43/63/523914363.db2.gz XMOGTDUPPDBJDI-AWEZNQCLSA-N 1 0 320.437 0.863 50 30 DCEARO C[NH+]1CCC(n2ccc(NC(=O)NCCn3cccn3)n2)CC1 ZINC000330221529 546056943 /nfs/dbraw/zinc/05/69/43/546056943.db2.gz RFPWCUAGCNFGFG-UHFFFAOYSA-N 1 0 317.397 1.372 50 30 DCEARO OCC#Cc1ccc(C[N@@H+]2C[C@@H]3COCC[C@]3(CO)C2)cc1 ZINC001772710749 1157848200 /nfs/dbraw/zinc/84/82/00/1157848200.db2.gz RMMAGNCNDGSCCZ-QZTJIDSGSA-N 1 0 301.386 0.861 50 30 DCEARO C=CCN1C[C@H](C(=O)N2CCC(O)(C[NH+](C)C)CC2)CCC1=O ZINC000952961180 768964031 /nfs/dbraw/zinc/96/40/31/768964031.db2.gz SZOLIMQVPILFOS-CQSZACIVSA-N 1 0 323.437 0.326 50 30 DCEARO CN(Cc1ccccc1)C(=O)CNC(=[NH2+])NC[C@H]1CCCO1 ZINC000058159595 184081890 /nfs/dbraw/zinc/08/18/90/184081890.db2.gz OLVUOUVQCLHGCG-CQSZACIVSA-N 1 0 304.394 0.728 50 30 DCEARO CC(C)[C@@](C)(C#N)NC(=O)CN1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000096424602 395753523 /nfs/dbraw/zinc/75/35/23/395753523.db2.gz VOYDEGBTXCQRHL-NVXWUHKLSA-N 1 0 322.453 0.695 50 30 DCEARO C=CCSCC(=O)N1CCC([N@H+]2CCC[C@H]2C(N)=O)CC1 ZINC000069666565 396086024 /nfs/dbraw/zinc/08/60/24/396086024.db2.gz SNBACYAZQNWLCT-ZDUSSCGKSA-N 1 0 311.451 0.846 50 30 DCEARO CC[C@@](C)(CC(=O)OC)[NH2+]CC(=O)N(CCC#N)CCC#N ZINC000079075192 396260643 /nfs/dbraw/zinc/26/06/43/396260643.db2.gz OIWABJQFXJUACN-HNNXBMFYSA-N 1 0 308.382 0.964 50 30 DCEARO CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CC[N@@H+](C[C@H](C)O)[C@H](C)C1 ZINC000106868025 415652978 /nfs/dbraw/zinc/65/29/78/415652978.db2.gz LJFWAXGNUYZWNC-JYYAWHABSA-N 1 0 324.469 0.816 50 30 DCEARO C[N+](C)=C(n1n[n+]([O-])c2cc(Cl)ccc21)N1CCOCC1 ZINC000071772145 545663196 /nfs/dbraw/zinc/66/31/96/545663196.db2.gz PEXWMLPPLNYKTP-UHFFFAOYSA-N 1 0 310.765 0.132 50 30 DCEARO CN1CC[NH+]([C@@H]2CCN(c3cc(C#N)ccn3)C[C@H]2O)CC1 ZINC000071760083 191026210 /nfs/dbraw/zinc/02/62/10/191026210.db2.gz FTJJHJMQLPSTDN-HUUCEWRRSA-N 1 0 301.394 0.140 50 30 DCEARO CCCn1nc(C(=O)N(CCC#N)CCC[NH+](C)C)ccc1=O ZINC000058226888 184090866 /nfs/dbraw/zinc/09/08/66/184090866.db2.gz HYVSSWKYCMLWNS-UHFFFAOYSA-N 1 0 319.409 0.961 50 30 DCEARO CC[C@H](C)[NH+]=C(NCC(=O)N(C)C)N1CC[C@H]([NH+]2CCCC2)C1 ZINC000195563341 395831934 /nfs/dbraw/zinc/83/19/34/395831934.db2.gz CPOVYRORPKODBU-GJZGRUSLSA-N 1 0 323.485 0.989 50 30 DCEARO C=CCCS(=O)(=O)N1CC[C@H]([NH+]2CCN(C)CC2)[C@@H](C)C1 ZINC000253417053 396027718 /nfs/dbraw/zinc/02/77/18/396027718.db2.gz QWQWOAZJAGGGBN-GJZGRUSLSA-N 1 0 315.483 0.850 50 30 DCEARO C[C@@H](CNC(=O)Nc1cc(C#N)ccn1)C[NH+]1CCN(C)CC1 ZINC000170609650 396095459 /nfs/dbraw/zinc/09/54/59/396095459.db2.gz JNCCLOOHWQZFGZ-ZDUSSCGKSA-N 1 0 316.409 0.958 50 30 DCEARO C=CCNC(NCc1cccnc1)=[NH+]CCN1CCOCC1 ZINC000073359047 396144786 /nfs/dbraw/zinc/14/47/86/396144786.db2.gz OMHWRPBIVUJVLJ-UHFFFAOYSA-N 1 0 303.410 0.635 50 30 DCEARO CN(C)c1ncc(-c2c(C#N)c(N)nc3c2C[C@@H]([NH3+])CC3)cn1 ZINC000071759300 415409145 /nfs/dbraw/zinc/40/91/45/415409145.db2.gz XJCNHOJNDWYFJP-JTQLQIEISA-N 1 0 309.377 0.874 50 30 DCEARO CC(C)[C@](C)(C#N)NC(=O)CN1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000096424603 415577138 /nfs/dbraw/zinc/57/71/38/415577138.db2.gz VOYDEGBTXCQRHL-WBVHZDCISA-N 1 0 322.453 0.695 50 30 DCEARO C#CCN(C[C@@H]1CCCO1)C(=O)NC[C@@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000107579133 415666690 /nfs/dbraw/zinc/66/66/90/415666690.db2.gz DJDRBLJWNHGFOB-HRCADAONSA-N 1 0 321.421 0.673 50 30 DCEARO N#C[C@@H]1CCC[C@H]([NH2+][C@@H]2CC(=O)N(CCN3CCOCC3)C2)C1 ZINC000193003342 416313298 /nfs/dbraw/zinc/31/32/98/416313298.db2.gz TUDXTJRJNZJNAY-OWCLPIDISA-N 1 0 320.437 0.591 50 30 DCEARO COc1cc[nH+]c(N2CCN(S(=O)(=O)CCCC#N)CC2)c1 ZINC000078923475 185130082 /nfs/dbraw/zinc/13/00/82/185130082.db2.gz VVVBDIMWFXUFBE-UHFFFAOYSA-N 1 0 324.406 0.846 50 30 DCEARO CN(C)C(=[NH+]CCNS(=O)(=O)c1cccs1)N(C)C ZINC000097020352 185398296 /nfs/dbraw/zinc/39/82/96/185398296.db2.gz BYALGHCVQAPUPB-UHFFFAOYSA-N 1 0 304.441 0.506 50 30 DCEARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1cc(F)cc(C#N)c1 ZINC000067821956 190725265 /nfs/dbraw/zinc/72/52/65/190725265.db2.gz IWRLIWINWVBNAB-STQMWFEESA-N 1 0 304.325 0.375 50 30 DCEARO C[C@H]([NH2+]C[C@H]1CN(C)CCO1)C(=O)NC1(C#N)CCCCC1 ZINC000072267938 191090860 /nfs/dbraw/zinc/09/08/60/191090860.db2.gz JAHGDNZMYWSWLD-KBPBESRZSA-N 1 0 308.426 0.638 50 30 DCEARO CC(C)[NH+](CCNc1c(C#N)c(=O)n(C)c(=O)n1C)C(C)C ZINC000014159016 181930576 /nfs/dbraw/zinc/93/05/76/181930576.db2.gz DQXNXSXGDMRJNL-UHFFFAOYSA-N 1 0 307.398 0.486 50 30 DCEARO O=C(CN1CC(=O)[O+]=N1)N1CCO[C@H](CC2CCCCC2)C1 ZINC000011934418 395686917 /nfs/dbraw/zinc/68/69/17/395686917.db2.gz UDMGQTHDDLCDDH-CYBMUJFWSA-O 1 0 310.374 0.866 50 30 DCEARO CC[NH+]=C(NCCS(=O)(=O)NCC1CCC1)N[C@@H]1C[C@H]1C ZINC000195537897 395831680 /nfs/dbraw/zinc/83/16/80/395831680.db2.gz GILKNNCUBBCZPY-DGCLKSJQSA-N 1 0 316.471 0.669 50 30 DCEARO COc1ccc(C(=O)C[n+]2ccc(C(=O)NCCO)cc2)cc1 ZINC000001994975 415126437 /nfs/dbraw/zinc/12/64/37/415126437.db2.gz RYVMKSTVANDJPR-UHFFFAOYSA-O 1 0 315.349 0.588 50 30 DCEARO [NH2+]=C(NC[C@@]1(N2CCOCC2)CCSC1)N1CCCCC1 ZINC000095948346 415565883 /nfs/dbraw/zinc/56/58/83/415565883.db2.gz NBWBAXGHRFPSND-HNNXBMFYSA-N 1 0 312.483 0.995 50 30 DCEARO [NH2+]=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)NCC1CCC1 ZINC000104160870 415624070 /nfs/dbraw/zinc/62/40/70/415624070.db2.gz AGVCESPRSHXHJD-HUUCEWRRSA-N 1 0 310.442 0.428 50 30 DCEARO COc1ccc(CCNC(=[NH2+])NC[C@@H](C)N2CCOCC2)cc1 ZINC000078724167 523914120 /nfs/dbraw/zinc/91/41/20/523914120.db2.gz XMOGTDUPPDBJDI-CQSZACIVSA-N 1 0 320.437 0.863 50 30 DCEARO C[NH+]=C(NCCNC(=O)c1cccc(OC)c1)N[C@@H](C)COC ZINC000095397062 662963699 /nfs/dbraw/zinc/96/36/99/662963699.db2.gz HKLQAEWYCZLJCA-LBPRGKRZSA-N 1 0 322.409 0.625 50 30 DCEARO Cc1ccc(S(=O)(=O)NCC[NH+]=C(N(C)C)N(C)C)s1 ZINC000097229110 395756414 /nfs/dbraw/zinc/75/64/14/395756414.db2.gz ZBHGXKSLEHMFPC-UHFFFAOYSA-N 1 0 318.468 0.814 50 30 DCEARO Cc1ccc(C#N)c(N(C)C[C@@H](O)CN2CC[NH+](C)CC2)n1 ZINC000195575283 395832371 /nfs/dbraw/zinc/83/23/71/395832371.db2.gz GPYFVRMSIZFCGW-OAHLLOKOSA-N 1 0 303.410 0.306 50 30 DCEARO C[NH+](C)C[C@H]1CN(C[C@H](O)COc2ccc(C#N)cc2)CCO1 ZINC000069740466 396088494 /nfs/dbraw/zinc/08/84/94/396088494.db2.gz DRBFWGXHUDHZOO-RDJZCZTQSA-N 1 0 319.405 0.560 50 30 DCEARO Cc1c(C[NH2+][C@@H]2CCN(S(C)(=O)=O)C[C@@H]2C)cc(C#N)n1C ZINC000072300548 396130811 /nfs/dbraw/zinc/13/08/11/396130811.db2.gz KWSQQCGQGZLTAW-XHDPSFHLSA-N 1 0 324.450 0.965 50 30 DCEARO N#CC1(NC(=O)C[NH2+][C@H]2CCc3ncnn3C2)CCCCC1 ZINC000069582317 396083648 /nfs/dbraw/zinc/08/36/48/396083648.db2.gz LAEOJGNMNZRTFQ-LBPRGKRZSA-N 1 0 302.382 0.525 50 30 DCEARO CNC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C#N)cc2)CC1 ZINC000025755379 415166412 /nfs/dbraw/zinc/16/64/12/415166412.db2.gz CNUHDGMVHFEUCB-HNNXBMFYSA-N 1 0 317.389 0.756 50 30 DCEARO C[NH+](C)CCN1C[C@@H](C(=O)NCc2ccc(C#N)cc2)CC1=O ZINC000095360366 415553184 /nfs/dbraw/zinc/55/31/84/415553184.db2.gz AAQNUOJWMRMGLE-HNNXBMFYSA-N 1 0 314.389 0.585 50 30 DCEARO N#CCc1ccc(OC[C@@H](O)C[NH2+]CCN2CCOCC2)cc1 ZINC000022789908 526486055 /nfs/dbraw/zinc/48/60/55/526486055.db2.gz KQWCMWFRZDBTLH-INIZCTEOSA-N 1 0 319.405 0.414 50 30 DCEARO C=CCC(O)(CC=C)[C@@H](C)NS(=O)(=O)N1CCN(C)CC1 ZINC000670464637 547099319 /nfs/dbraw/zinc/09/93/19/547099319.db2.gz YHTUXWPIOSJPRH-CYBMUJFWSA-N 1 0 317.455 0.340 50 30 DCEARO C[NH+]=C(NCCC(=O)NCCOC)N[C@H](C)CCc1ccco1 ZINC000095397534 685111595 /nfs/dbraw/zinc/11/15/95/685111595.db2.gz XPQMRLJLICQRCF-CYBMUJFWSA-N 1 0 324.425 0.918 50 30 DCEARO C=CC[N@H+]1CCCN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)CC1 ZINC000072252511 191086940 /nfs/dbraw/zinc/08/69/40/191086940.db2.gz PHGXFCQPOBJOJS-ZDUSSCGKSA-N 1 0 315.439 0.131 50 30 DCEARO C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)C3(C#N)CC3)CC[C@H]21 ZINC000072422960 283526727 /nfs/dbraw/zinc/52/67/27/283526727.db2.gz ZXHGIYZUPRHVDO-QWHCGFSZSA-N 1 0 304.394 0.349 50 30 DCEARO C=CCN1CC2(CCC1=O)CCN(C(=O)C[C@H](O)C[NH3+])CC2 ZINC000091350596 193045275 /nfs/dbraw/zinc/04/52/75/193045275.db2.gz UXMXYBQIKYQHHU-ZDUSSCGKSA-N 1 0 309.410 0.113 50 30 DCEARO O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1cccc([N+](=O)[O-])c1 ZINC000019319176 182114972 /nfs/dbraw/zinc/11/49/72/182114972.db2.gz SCLRWHICIJNUIP-UHFFFAOYSA-N 1 0 304.330 0.286 50 30 DCEARO C=CCC[C@@H](O)C[NH+]1CCC(N2CCS(=O)(=O)CC2)CC1 ZINC000097147510 415586202 /nfs/dbraw/zinc/58/62/02/415586202.db2.gz KJQMACGTTUOWBC-OAHLLOKOSA-N 1 0 316.467 0.508 50 30 DCEARO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N1CC[N@@H+](C[C@H](C)O)[C@H](C)C1 ZINC000106868024 415653047 /nfs/dbraw/zinc/65/30/47/415653047.db2.gz LJFWAXGNUYZWNC-DLTWYDFYSA-N 1 0 324.469 0.816 50 30 DCEARO C#CCOC[C@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000020707660 182243139 /nfs/dbraw/zinc/24/31/39/182243139.db2.gz OMLBJVBQZUSBHJ-OAHLLOKOSA-N 1 0 304.390 0.828 50 30 DCEARO N#Cc1ccnc(N2CC[NH+](CCCC(=O)NC(N)=O)CC2)c1 ZINC000048310407 395813318 /nfs/dbraw/zinc/81/33/18/395813318.db2.gz HPTIZVKHIOTBQG-UHFFFAOYSA-N 1 0 316.365 0.050 50 30 DCEARO CC[NH+](CC)CC(=O)N1CCN(c2nccnc2C#N)CC1 ZINC000069630265 396085687 /nfs/dbraw/zinc/08/56/87/396085687.db2.gz KTBBJTXJEHOLEM-UHFFFAOYSA-N 1 0 302.382 0.339 50 30 DCEARO Cc1nc(C)n(C[C@H]2CCC[N@@H+](CC(=O)N(C)CCC#N)C2)n1 ZINC000069847223 396092439 /nfs/dbraw/zinc/09/24/39/396092439.db2.gz UVFALRHGGSDIHX-HNNXBMFYSA-N 1 0 318.425 0.979 50 30 DCEARO CN(C(=O)C[NH2+][C@H]1CCc2ncnn2C1)C1(C#N)CCCCC1 ZINC000069871333 396092795 /nfs/dbraw/zinc/09/27/95/396092795.db2.gz MIAMUOCARJTKBR-ZDUSSCGKSA-N 1 0 316.409 0.867 50 30 DCEARO COC[C@H](C)NC(=[NH2+])NCc1cccnc1N1CCN(C)CC1 ZINC000071847263 396118607 /nfs/dbraw/zinc/11/86/07/396118607.db2.gz XOVIJEGQZHLGFG-ZDUSSCGKSA-N 1 0 320.441 0.273 50 30 DCEARO CCC[C@H]1C[C@](C)(C(=O)C[n+]2cccc(C(N)=O)c2)OC1=O ZINC000002295359 415125338 /nfs/dbraw/zinc/12/53/38/415125338.db2.gz MXEDMLHKHITQEU-MEDUHNTESA-O 1 0 305.354 0.764 50 30 DCEARO N#CCCN(Cc1ccco1)C(=O)C[N@H+]1CC[C@@H](C(N)=O)C1 ZINC000051918367 415318362 /nfs/dbraw/zinc/31/83/62/415318362.db2.gz IFJADSFMWVLOQM-GFCCVEGCSA-N 1 0 304.350 0.329 50 30 DCEARO N#Cc1c[nH]c(C(=O)NCCC[N@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000299769467 416065975 /nfs/dbraw/zinc/06/59/75/416065975.db2.gz NQABMPCOUXWOCL-LBPRGKRZSA-N 1 0 303.366 0.204 50 30 DCEARO C=CCn1cc(C[NH2+]CCS(=O)(=O)N2CCCC2)c(C)n1 ZINC000055255373 519280199 /nfs/dbraw/zinc/28/01/99/519280199.db2.gz DZQNCBVQAJVTAX-UHFFFAOYSA-N 1 0 312.439 0.893 50 30 DCEARO Cn1cc(C[NH+]2CCC3(CC2)CN(C)C(=O)CO3)cc1C#N ZINC000670468409 547100790 /nfs/dbraw/zinc/10/07/90/547100790.db2.gz CYSMNCDSHUGHCE-UHFFFAOYSA-N 1 0 302.378 0.720 50 30 DCEARO COc1ccc(CNC(=O)[C@@H](C)[N+]23CCN(CC2)CC3)cc1 ZINC000012550464 395687782 /nfs/dbraw/zinc/68/77/82/395687782.db2.gz CCKTZTJUDBUUIS-CQSZACIVSA-O 1 0 304.414 0.846 50 30 DCEARO C[C@H](C(=O)NC(N)=O)[N@@H+]1CC[C@@H](CNc2ncccc2C#N)C1 ZINC000222202399 395851790 /nfs/dbraw/zinc/85/17/90/395851790.db2.gz ZGGGXVRVILUXEX-MNOVXSKESA-N 1 0 316.365 0.270 50 30 DCEARO C=CCn1c(CN2C[C@@H]([NH3+])C[C@H]2C(=O)NC)nc2ccccc21 ZINC000067955847 396040758 /nfs/dbraw/zinc/04/07/58/396040758.db2.gz UJEYZWOUPBPASI-WFASDCNBSA-N 1 0 313.405 0.870 50 30 DCEARO CCCC[NH+]=C(NCCCn1cncn1)N1CCC[C@H](O)C1 ZINC000075583507 396181525 /nfs/dbraw/zinc/18/15/25/396181525.db2.gz BOXWBLKHZPUNOL-AWEZNQCLSA-N 1 0 308.430 0.871 50 30 DCEARO CC[NH+]=C(NCc1cccnc1OC)N1CCN(C(C)=O)CC1 ZINC000075583193 396182009 /nfs/dbraw/zinc/18/20/09/396182009.db2.gz UDILSCKCAMMQRH-UHFFFAOYSA-N 1 0 319.409 0.720 50 30 DCEARO Cn1cc(C[N@@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)cc1C#N ZINC000191206476 396416740 /nfs/dbraw/zinc/41/67/40/396416740.db2.gz STEVDENTCFFYBQ-HNNXBMFYSA-N 1 0 316.405 0.968 50 30 DCEARO Cn1c(NCC2([NH+](C)C)CCCCC2)c(C#N)c(=O)n(C)c1=O ZINC000044893295 415229951 /nfs/dbraw/zinc/22/99/51/415229951.db2.gz LYPAXRORRHBDMH-UHFFFAOYSA-N 1 0 319.409 0.632 50 30 DCEARO CC[C@@H]1CN(CC(=O)N[C@](C)(C#N)C2CC2)CC[N@@H+]1C[C@@H](C)O ZINC000247002491 416332554 /nfs/dbraw/zinc/33/25/54/416332554.db2.gz BOXNIWWIYVFNOK-FRFSOERESA-N 1 0 322.453 0.572 50 30 DCEARO CN(C)C(=[N+]1[N-][N+](=O)c2cc(Cl)ccc21)N1CCOCC1 ZINC000390835891 336278489 /nfs/dbraw/zinc/27/84/89/336278489.db2.gz PSEJLEDHGIQBDB-UHFFFAOYSA-N 1 0 311.773 0.346 50 30 DCEARO OCC#Cc1csc(C[NH2+]CCN2CCC[C@@H](CO)C2)c1 ZINC000952986518 665846811 /nfs/dbraw/zinc/84/68/11/665846811.db2.gz HYPXKAQSKSDQDN-OAHLLOKOSA-N 1 0 308.447 0.886 50 30 DCEARO C[N@@H+]1CCC[C@H]1[C@@H]1COCCN1S(=O)(=O)CCCC#N ZINC000585115171 766284014 /nfs/dbraw/zinc/28/40/14/766284014.db2.gz PBFHAZVQSIJLKP-STQMWFEESA-N 1 0 301.412 0.415 50 30 DCEARO C[NH2+]CCN1C(=O)CC[C@H]2CN(c3cccc(C#N)n3)CC[C@H]21 ZINC000072463501 191173927 /nfs/dbraw/zinc/17/39/27/191173927.db2.gz BXSBYDGANOCSEL-DZGCQCFKSA-N 1 0 313.405 0.990 50 30 DCEARO N#Cc1ccc(OC[C@@H](O)C[NH2+]CCCN2CCCC2=O)cc1 ZINC000003354944 181011243 /nfs/dbraw/zinc/01/12/43/181011243.db2.gz FUNNCEHLQZMXNO-HNNXBMFYSA-N 1 0 317.389 0.900 50 30 DCEARO C[NH+](C)CCC[NH2+]CCCNC(=O)/C(=N\[O-])c1ccccc1 ZINC000005068192 181200451 /nfs/dbraw/zinc/20/04/51/181200451.db2.gz VZSFFUYSIDEDKS-CYVLTUHYSA-N 1 0 306.410 0.913 50 30 DCEARO Cc1cc(C)c(C#N)c(N2C[C@H](CO)[C@H](C[N@H+](C)CCO)C2)n1 ZINC000091829776 193114578 /nfs/dbraw/zinc/11/45/78/193114578.db2.gz HEXFRSVCGQOXLN-HUUCEWRRSA-N 1 0 318.421 0.539 50 30 DCEARO C[N@@H+]1CCN(Cc2ccc(C#CCCO)cc2)C[C@H]1CCO ZINC000104515689 194013107 /nfs/dbraw/zinc/01/31/07/194013107.db2.gz OMWNVFHAVDSXLZ-GOSISDBHSA-N 1 0 302.418 0.919 50 30 DCEARO C=CCn1c(C[NH3+])nnc1SCCCS(=O)(=O)N(C)C ZINC000426376447 257253117 /nfs/dbraw/zinc/25/31/17/257253117.db2.gz RYNQCNRKUVSVHP-UHFFFAOYSA-N 1 0 319.456 0.296 50 30 DCEARO CN1CCc2c(C#N)c(NCCC[NH+](C)C)n3cnnc3c2C1 ZINC000013691048 395688748 /nfs/dbraw/zinc/68/87/48/395688748.db2.gz OEVISCLVXLXPBX-UHFFFAOYSA-N 1 0 313.409 0.952 50 30 DCEARO C[C@H](C(=O)NC(N)=O)[N@@H+]1CC[C@H](CNc2ncccc2C#N)C1 ZINC000065512280 395994539 /nfs/dbraw/zinc/99/45/39/395994539.db2.gz ZGGGXVRVILUXEX-GHMZBOCLSA-N 1 0 316.365 0.270 50 30 DCEARO C[NH+]=C(NCCNC(=O)c1cccc(OC)c1)N[C@H](C)COC ZINC000095397063 662963725 /nfs/dbraw/zinc/96/37/25/662963725.db2.gz HKLQAEWYCZLJCA-GFCCVEGCSA-N 1 0 322.409 0.625 50 30 DCEARO CN1C[C@@H](C[NH+](C)C)[C@H](NS(=O)(=O)c2cccc(C#N)c2)C1 ZINC000169790666 685141225 /nfs/dbraw/zinc/14/12/25/685141225.db2.gz YBBQQQHBDKKHHH-UKRRQHHQSA-N 1 0 322.434 0.328 50 30 DCEARO Cn1cc(C#N)cc1C(=O)N1CC[C@@]2(CO)CCC[N@H+](C)[C@@H]2C1 ZINC001704344444 1179980390 /nfs/dbraw/zinc/98/03/90/1179980390.db2.gz QIGHHOUCJMFFFM-NVXWUHKLSA-N 1 0 316.405 0.816 50 30 DCEARO C=CCN1C[C@@H](C(=O)N2CC[NH+](C3CCOCC3)CC2)CC1=O ZINC000952961200 768964067 /nfs/dbraw/zinc/96/40/67/768964067.db2.gz WREDPRXHADIHPI-AWEZNQCLSA-N 1 0 321.421 0.344 50 30 DCEARO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc3c(c2)OCCO3)n1 ZINC000012515094 395687757 /nfs/dbraw/zinc/68/77/57/395687757.db2.gz NNXTXQUSDSCNOW-UHFFFAOYSA-N 1 0 301.306 0.908 50 30 DCEARO CS(=O)(=O)CCC[NH2+]C[C@@H](O)COc1ccc(C#N)cc1 ZINC000038047840 395731273 /nfs/dbraw/zinc/73/12/73/395731273.db2.gz YJIOWIAHJBXTLA-CYBMUJFWSA-N 1 0 312.391 0.322 50 30 DCEARO CCOC(=O)N1CCC(NC(=[NH2+])NCCOCCOC)CC1 ZINC000069924486 396095761 /nfs/dbraw/zinc/09/57/61/396095761.db2.gz RASXGODYNZYOEM-UHFFFAOYSA-N 1 0 316.402 0.175 50 30 DCEARO COC[C@H](C)NC(=[NH2+])NCc1ccc(OC)c(C(=O)OC)c1 ZINC000072272497 396129122 /nfs/dbraw/zinc/12/91/22/396129122.db2.gz KLZCKFWFEJVKMS-JTQLQIEISA-N 1 0 309.366 0.921 50 30 DCEARO N#Cc1ccc(C[N@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)cc1 ZINC000069464033 396079731 /nfs/dbraw/zinc/07/97/31/396079731.db2.gz NTJVPEIPPINLKH-AWEZNQCLSA-N 1 0 308.407 0.563 50 30 DCEARO CN(C[C@@H](O)CN1CC[NH+](C)CC1)c1ccc(Cl)c(C#N)n1 ZINC000079017030 396260300 /nfs/dbraw/zinc/26/03/00/396260300.db2.gz NBJHDXIZAGEICU-GFCCVEGCSA-N 1 0 323.828 0.651 50 30 DCEARO CN(C)/C=[NH+]/c1ccc2nc3c(=O)n(C)c(=O)n(C)c3nc2c1 ZINC000004863060 415131431 /nfs/dbraw/zinc/13/14/31/415131431.db2.gz WXJAKVBRTICZSS-LZYBPNLTSA-N 1 0 312.333 0.402 50 30 DCEARO CC[NH+]=C(NCCN1CCC(OC)CC1)NCc1cnn(C)c1 ZINC000095974957 415569698 /nfs/dbraw/zinc/56/96/98/415569698.db2.gz VAHBPOXJKVXCAK-UHFFFAOYSA-N 1 0 322.457 0.586 50 30 DCEARO CC(C)CN1CCO[C@H](C[NH2+]CC(=O)N[C@](C)(C#N)C(C)C)C1 ZINC000106620882 415646036 /nfs/dbraw/zinc/64/60/36/415646036.db2.gz XEVUYNJLVGTJBH-NVXWUHKLSA-N 1 0 324.469 0.987 50 30 DCEARO C=C(C)C[NH+]1CCC(NC(=O)N2CCN3CCOC[C@@H]3C2)CC1 ZINC000328587319 563929623 /nfs/dbraw/zinc/92/96/23/563929623.db2.gz AFIPQRMEWYLWEN-INIZCTEOSA-N 1 0 322.453 0.957 50 30 DCEARO C[NH+]=C(NCCCn1nc(C)cc1C)NCCC(=O)NC(C)C ZINC000095959580 685111237 /nfs/dbraw/zinc/11/12/37/685111237.db2.gz QUJPNHXIBLKOFM-UHFFFAOYSA-N 1 0 322.457 0.970 50 30 DCEARO C[NH+](C)[C@H]1CCN(S(=O)(=O)c2ccccc2C#N)C[C@@H]1O ZINC000826795749 758842298 /nfs/dbraw/zinc/84/22/98/758842298.db2.gz DEPAAEGBUZWQBV-STQMWFEESA-N 1 0 309.391 0.244 50 30 DCEARO COc1ccc(C=NNc2c([N+]#N)c(=O)n(C)c(=O)n2C)cc1 ZINC000004811574 181154991 /nfs/dbraw/zinc/15/49/91/181154991.db2.gz PZMFNWAYPWSBCS-AUPUEJIZSA-N 1 0 314.305 0.622 50 30 DCEARO CC[NH+]=C(NCCS(=O)(=O)NCC1CCC1)N[C@@H]1C[C@@H]1C ZINC000195537894 395831406 /nfs/dbraw/zinc/83/14/06/395831406.db2.gz GILKNNCUBBCZPY-WCQYABFASA-N 1 0 316.471 0.669 50 30 DCEARO Cc1nc2n(n1)C[C@@H]([NH2+]CC(=O)N[C@](C)(C#N)C1CC1)CC2 ZINC000072268057 396128176 /nfs/dbraw/zinc/12/81/76/396128176.db2.gz QYZHBNPPPCYHAU-SWLSCSKDSA-N 1 0 302.382 0.299 50 30 DCEARO C[C@H](O)C[N@@H+]1CCN(CC(=O)Nc2sccc2C#N)C[C@H]1C ZINC000106867995 415652216 /nfs/dbraw/zinc/65/22/16/415652216.db2.gz OGPFBYWKGDFYCS-NEPJUHHUSA-N 1 0 322.434 0.945 50 30 DCEARO [NH2+]=C(NCCc1csc(N2CCCC2)n1)N1CCOCC1 ZINC000225455468 416327812 /nfs/dbraw/zinc/32/78/12/416327812.db2.gz VVGSZRDDJZYEPS-UHFFFAOYSA-N 1 0 309.439 0.933 50 30 DCEARO CC[N@@H+]1CCC[C@@H]1CN1C[C@H](C(=O)N=C2NCCS2)CC1=O ZINC000079042910 521635176 /nfs/dbraw/zinc/63/51/76/521635176.db2.gz RUEJCOBRXMUGCQ-VXGBXAGGSA-N 1 0 324.450 0.538 50 30 DCEARO CC(C)N1C(=O)N[C@]2(CC[N@H+](CCn3cc(C#N)cn3)C2)C1=O ZINC000084597380 545703006 /nfs/dbraw/zinc/70/30/06/545703006.db2.gz GFMIPGDPGKUOBO-HNNXBMFYSA-N 1 0 316.365 0.159 50 30 DCEARO C/[NH+]=C(\c1ccccc1)N1CCN(CC(=O)NC2CC2)CC1 ZINC000105033469 668075317 /nfs/dbraw/zinc/07/53/17/668075317.db2.gz BMGLHLOZASQKCK-ISLYRVAYSA-N 1 0 300.406 0.959 50 30 DCEARO C#CCN1CCCC[C@H]1C(=O)NC[C@H](C)C[NH+]1CCN(C)CC1 ZINC000079310647 185164428 /nfs/dbraw/zinc/16/44/28/185164428.db2.gz WOROOAKVCWZNNC-IRXDYDNUSA-N 1 0 320.481 0.474 50 30 DCEARO C#CCN1CCCC[C@H]1C(=O)NC[C@@H](C)C[NH+]1CCN(C)CC1 ZINC000079312935 185164566 /nfs/dbraw/zinc/16/45/66/185164566.db2.gz WOROOAKVCWZNNC-SJORKVTESA-N 1 0 320.481 0.474 50 30 DCEARO CCS(=O)(=O)N(C)CCCNC(=[NH2+])N1CCC[C@@H](C)C1 ZINC000097001293 185396275 /nfs/dbraw/zinc/39/62/75/185396275.db2.gz ABFXBRIEEFNDGH-GFCCVEGCSA-N 1 0 304.460 0.705 50 30 DCEARO C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H]([NH3+])COC)CC2 ZINC000091914974 193125917 /nfs/dbraw/zinc/12/59/17/193125917.db2.gz MMWKNFKTBKTFDF-CYBMUJFWSA-N 1 0 309.410 0.377 50 30 DCEARO C[C@@H](O)C[N@@H+]1CCN(CC(=O)NC2(C#N)CCCC2)C[C@@H]1C ZINC000071864156 396119270 /nfs/dbraw/zinc/11/92/70/396119270.db2.gz OOMIDUHPZOAMKK-UONOGXRCSA-N 1 0 308.426 0.326 50 30 DCEARO C[C@@H]([NH2+][C@H]1CCc2ncnn2C1)C(=O)NC1(C#N)CCCCC1 ZINC000071871712 396120248 /nfs/dbraw/zinc/12/02/48/396120248.db2.gz BPVWLGIRRJGHFD-OLZOCXBDSA-N 1 0 316.409 0.914 50 30 DCEARO C[NH+]=C(NCCN1CCN(c2ncccn2)CC1)NC(C)C ZINC000072605002 396132419 /nfs/dbraw/zinc/13/24/19/396132419.db2.gz KAOGDGLXSZDTRQ-UHFFFAOYSA-N 1 0 305.430 0.172 50 30 DCEARO COC(=O)Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccccc2C)n1 ZINC000001868646 415126094 /nfs/dbraw/zinc/12/60/94/415126094.db2.gz BFRVAVPCRCHCLF-UHFFFAOYSA-N 1 0 315.333 0.274 50 30 DCEARO C=C(C)CS(=O)(=O)N1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1 ZINC000189734854 416269513 /nfs/dbraw/zinc/26/95/13/416269513.db2.gz NEOJWHNLRRYBMZ-CYBMUJFWSA-N 1 0 315.439 0.131 50 30 DCEARO N#C[C@@H]1CCC[C@@H]([NH2+][C@@H]2CC(=O)N(CCN3CCOCC3)C2)C1 ZINC000193003312 416313092 /nfs/dbraw/zinc/31/30/92/416313092.db2.gz TUDXTJRJNZJNAY-BZUAXINKSA-N 1 0 320.437 0.591 50 30 DCEARO C#CC[NH+]1CCC(C(=O)NCCN2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000065415358 518267751 /nfs/dbraw/zinc/26/77/51/518267751.db2.gz LMIUQYQKIGOBCY-GASCZTMLSA-N 1 0 307.438 0.557 50 30 DCEARO COCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(OC)cc2)n1 ZINC000013282614 395688534 /nfs/dbraw/zinc/68/85/34/395688534.db2.gz DYDLVEQFGVMFEV-UHFFFAOYSA-N 1 0 303.322 0.983 50 30 DCEARO 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/nfs/dbraw/zinc/31/03/05/277310305.db2.gz DYQBHWHAPDPIAR-QKPAOTATSA-N 1 0 314.385 0.653 50 30 DCEARO C/[NH+]=C(/c1ccccc1)N1CCN(CC(=O)NC2CC2)CC1 ZINC000006880585 518571376 /nfs/dbraw/zinc/57/13/76/518571376.db2.gz BMGLHLOZASQKCK-ZCXUNETKSA-N 1 0 300.406 0.959 50 30 DCEARO CCNC(NCc1ccc(CS(=O)(=O)NC)cc1)=[NH+]CC ZINC000195529748 201399181 /nfs/dbraw/zinc/39/91/81/201399181.db2.gz ULOHLYNWJPXNNS-UHFFFAOYSA-N 1 0 312.439 0.811 50 30 DCEARO C=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H]([NH3+])[C@@H](C)O)CC2 ZINC000091381856 193049055 /nfs/dbraw/zinc/04/90/55/193049055.db2.gz IFWHTJODAXEESI-OCCSQVGLSA-N 1 0 309.410 0.112 50 30 DCEARO CCS(=O)(=O)N(C)CCCNC(=[NH2+])N1CCCCCC1 ZINC000097228085 395756425 /nfs/dbraw/zinc/75/64/25/395756425.db2.gz QDWMNJGSHSOKDS-UHFFFAOYSA-N 1 0 304.460 0.849 50 30 DCEARO C#CC[NH2+][C@H](c1ccccc1)[C@H]1CCN(CCNC(C)=O)C1=O ZINC000049587308 395833071 /nfs/dbraw/zinc/83/30/71/395833071.db2.gz VKGRCJYDWOYLKC-IAGOWNOFSA-N 1 0 313.401 0.935 50 30 DCEARO N#CCN(CC#N)C(=O)CC[N@@H+]1CCC[C@@H]1Cn1cccn1 ZINC000069774134 396090520 /nfs/dbraw/zinc/09/05/20/396090520.db2.gz QUZYWGLDNMMNTF-CQSZACIVSA-N 1 0 300.366 0.613 50 30 DCEARO COC1(OC)N=C(N)[C@]2(C#N)C3(C[C@H]4CC[C@@H](C3)[N@H+]4C)[C@@]21C#N ZINC000060118216 292127638 /nfs/dbraw/zinc/12/76/38/292127638.db2.gz NIAUQNRFEIEMHK-LQGKTIDLSA-N 1 0 315.377 0.580 50 30 DCEARO Cc1n[nH]cc1CNC(=O)N1CCC([N@H+](C)CCCO)CC1 ZINC000330964270 416249320 /nfs/dbraw/zinc/24/93/20/416249320.db2.gz CCUHKZBFTOPZOW-UHFFFAOYSA-N 1 0 309.414 0.911 50 30 DCEARO C[C@H](O)C[N@@H+]1CCN(CC(=O)NC2(C#N)CCCC2)C[C@@H]1C ZINC000229543926 290111445 /nfs/dbraw/zinc/11/14/45/290111445.db2.gz OOMIDUHPZOAMKK-KBPBESRZSA-N 1 0 308.426 0.326 50 30 DCEARO Nc1nsnc1C(N)[N+](=O)C(=O)c1ccc2nsnc2c1 ZINC000100812895 534972275 /nfs/dbraw/zinc/97/22/75/534972275.db2.gz PAYQAUYXOIMCIE-RQZCQDPDSA-N 1 0 321.347 0.181 50 30 DCEARO COCC[NH+]1CCC(CN(C)c2ncc(C#N)c(N)n2)CC1 ZINC000670458005 547098046 /nfs/dbraw/zinc/09/80/46/547098046.db2.gz JGKPSHRKIOLRFO-UHFFFAOYSA-N 1 0 304.398 0.555 50 30 DCEARO CN(C)C(=[NH2+])NCC1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000170913324 237130211 /nfs/dbraw/zinc/13/02/11/237130211.db2.gz IPRMDBOMPMAABT-UHFFFAOYSA-N 1 0 324.450 0.964 50 30 DCEARO CCOC(=O)N1CCN(C(=[NH2+])Nc2nc(C)cc(C)n2)CC1 ZINC000019920846 182164548 /nfs/dbraw/zinc/16/45/48/182164548.db2.gz CSYWJLRPMACWAG-UHFFFAOYSA-N 1 0 306.370 0.814 50 30 DCEARO C[NH2+]C[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2OC)C1 ZINC000225425746 395859660 /nfs/dbraw/zinc/85/96/60/395859660.db2.gz DXKLYSKLTOGVCK-LBPRGKRZSA-N 1 0 309.391 0.797 50 30 DCEARO COC[C@@H](C)NC(=[NH2+])NCc1cccnc1N1CCN(C)CC1 ZINC000071847264 396118959 /nfs/dbraw/zinc/11/89/59/396118959.db2.gz XOVIJEGQZHLGFG-CYBMUJFWSA-N 1 0 320.441 0.273 50 30 DCEARO N#CC1(NC(=O)C[NH2+][C@@H]2CCc3ncnn3C2)CCCCC1 ZINC000069582314 396083939 /nfs/dbraw/zinc/08/39/39/396083939.db2.gz LAEOJGNMNZRTFQ-GFCCVEGCSA-N 1 0 302.382 0.525 50 30 DCEARO C[N@@H+]1CCCN(C(=O)NCCNc2ncccc2C#N)CC1 ZINC000048278912 415287251 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