smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]=C(NCc1noc(C)n1)N1CC[C@@H]([N@H+](C)Cc2ccccc2)C1 ZINC000088925595 441525351 /nfs/dbraw/zinc/52/53/51/441525351.db2.gz HFFXLUCFNWGFQQ-MRXNPFEDSA-N 2 0 342.447 1.660 50 30 EDEARP COc1ccccc1CNC(=[NH2+])NCC(C)(C)N1CC[NH+](C)CC1 ZINC000072272426 441215647 /nfs/dbraw/zinc/21/56/47/441215647.db2.gz GWAQTJJZVOSEBW-UHFFFAOYSA-N 2 0 333.480 1.126 50 30 EDEARP C[NH+]=C(NCc1ncnn1C)N1CC[C@@H]([N@H+](C)Cc2ccccc2)C1 ZINC000086665576 441473499 /nfs/dbraw/zinc/47/34/99/441473499.db2.gz FLGGOLPBXLALBD-MRXNPFEDSA-N 2 0 341.463 1.097 50 30 EDEARP CN1CC[N@H+](CCCNC(=[NH2+])N2CCOCC2)[C@@H](c2ccccc2)C1 ZINC000195529964 443029272 /nfs/dbraw/zinc/02/92/72/443029272.db2.gz WPPGAFARMPZHSO-GOSISDBHSA-N 2 0 345.491 1.012 50 30 EDEARP CC[NH+]1CCN(Cc2ccccc2CNC(=[NH2+])N(C)C2CC2)CC1 ZINC000225574305 443112738 /nfs/dbraw/zinc/11/27/38/443112738.db2.gz ZKEUSJZUIKMEGG-UHFFFAOYSA-N 2 0 329.492 1.733 50 30 EDEARP CN(C)C(=O)CNC(=[NH+]C1CCCCC1)N1CC[C@H]([NH+]2CCCC2)C1 ZINC000097377136 442192375 /nfs/dbraw/zinc/19/23/75/442192375.db2.gz RKYFWKUVBQTXPX-KRWDZBQOSA-N 2 0 349.523 1.523 50 30 EDEARP C=CCn1cc(C[NH2+]CCC(=O)N2CC[NH+](C(C)C)CC2)c(C)n1 ZINC000055168237 519280133 /nfs/dbraw/zinc/28/01/33/519280133.db2.gz NMVHLWHDTHMTRE-UHFFFAOYSA-N 2 0 333.480 1.410 50 30 EDEARP CC[NH+](CC)CC(=O)Nc1ccc(C(C)=NNC2=[NH+]CCN2)cc1 ZINC000004105435 520582315 /nfs/dbraw/zinc/58/23/15/520582315.db2.gz TWDNQYWVCXGZKU-FYJGNVAPSA-N 2 0 330.436 1.240 50 30 EDEARP C=CCN(CC=C)C(=O)CN1CC[NH+](CC2CC[NH+](C)CC2)CC1 ZINC000065393493 441422973 /nfs/dbraw/zinc/42/29/73/441422973.db2.gz IKQGCAHCEAFKOK-UHFFFAOYSA-N 2 0 334.508 1.146 50 30 EDEARP CC[N@@H+]1CC[C@H](NC(NCc2cccc(N(C)C)n2)=[NH+]C)C[C@H]1C ZINC000239636998 443200531 /nfs/dbraw/zinc/20/05/31/443200531.db2.gz BIENHSWVTNWOHW-CABCVRRESA-N 2 0 332.496 1.685 50 30 EDEARP CC[NH+]=C(NC[C@@H]1CCC[N@H+](C)C1)NC[C@H]1COc2ccccc2O1 ZINC000252512002 443039487 /nfs/dbraw/zinc/03/94/87/443039487.db2.gz LEPWSQDAICAYSO-HOTGVXAUSA-N 2 0 346.475 1.723 50 30 EDEARP C[NH+](C)CCCN(CCC[NH+](C)C)C(=O)COc1cccc(C#N)c1 ZINC000069700697 215539593 /nfs/dbraw/zinc/53/95/93/215539593.db2.gz XJCIEXHBFNZSTF-UHFFFAOYSA-N 2 0 346.475 1.669 50 30 EDEARP C=CCNC(=O)[C@@H](C)[NH+](C)CCCC[N@@H+](C)[C@H](C)C(=O)NCC=C ZINC000106801543 441373714 /nfs/dbraw/zinc/37/37/14/441373714.db2.gz WDLMLIBBUUNMAE-HZPDHXFCSA-N 2 0 338.496 1.012 50 30 EDEARP C[NH+]=C(NCCC1=CCOCC1)NC[C@@H]1C[N@H+](CC(C)C)CCO1 ZINC000097021333 442156386 /nfs/dbraw/zinc/15/63/86/442156386.db2.gz UYUAYBPQKIICAW-QGZVFWFLSA-N 2 0 338.496 1.245 50 30 EDEARP C[NH+]=C(NCc1noc(C)n1)N1CC[C@H]([N@H+](C)Cc2ccccc2)C1 ZINC000088925592 441525481 /nfs/dbraw/zinc/52/54/81/441525481.db2.gz HFFXLUCFNWGFQQ-INIZCTEOSA-N 2 0 342.447 1.660 50 30 EDEARP [NH2+]=C(NC[C@H]1CCCO1)NC[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000230076287 443133089 /nfs/dbraw/zinc/13/30/89/443133089.db2.gz QXPNEJCLCHMQFR-QZTJIDSGSA-N 2 0 330.476 1.982 50 30 EDEARP C#CC[NH+]1CCC(C(=O)NC2CC[NH+](CCOC(C)C)CC2)CC1 ZINC000072310430 216147416 /nfs/dbraw/zinc/14/74/16/216147416.db2.gz BRODLPDPNDWIRP-UHFFFAOYSA-N 2 0 335.492 1.337 50 30 EDEARP CC[NH+]1CCN(c2ccc(CNC(=[NH2+])N3CCCCC3)cn2)CC1 ZINC000071847233 441168579 /nfs/dbraw/zinc/16/85/79/441168579.db2.gz FSUSUBJRANVCMX-UHFFFAOYSA-N 2 0 330.480 1.524 50 30 EDEARP C#CC[NH+]1CCC(C(=O)N(CC[NH+](C)C)Cc2cccnc2)CC1 ZINC000071903971 441190817 /nfs/dbraw/zinc/19/08/17/441190817.db2.gz FQTHGHAYUOJJEJ-UHFFFAOYSA-N 2 0 328.460 1.317 50 30 EDEARP CCS[C@@H]1CCC[C@H](NC(NC[C@H]2C[N@H+](C)CCN2C)=[NH+]C)C1 ZINC000253370882 443051343 /nfs/dbraw/zinc/05/13/43/443051343.db2.gz XNRSHQGLMCWUFD-HRCADAONSA-N 2 0 341.569 1.462 50 30 EDEARP COc1ccc(C2=NN(C(=[NH2+])NCCC[NH+](C)C)CC2)cc1OC ZINC000096027849 441982832 /nfs/dbraw/zinc/98/28/32/441982832.db2.gz KUJFCMVIKDBFRH-UHFFFAOYSA-N 2 0 333.436 1.380 50 30 EDEARP CC[NH+]=C(N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)N[C@@H]1CC[N@H+](CC2CC2)C1 ZINC000095410944 528830166 /nfs/dbraw/zinc/83/01/66/528830166.db2.gz NPXQWEHWIWGQLH-TWMKSMIVSA-N 2 0 334.508 1.839 50 30 EDEARP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)CCOc2cccc(C#N)c2)CC1 ZINC000069979396 441100727 /nfs/dbraw/zinc/10/07/27/441100727.db2.gz NCJPJIBKUIHURN-MRXNPFEDSA-N 2 0 331.460 1.962 50 30 EDEARP C#Cc1ccc(C[N@H+]2CCN(C3CC[NH+](C)CC3)[C@@H](CCO)C2)cc1 ZINC000020778829 212172215 /nfs/dbraw/zinc/17/22/15/212172215.db2.gz FOKBJQBBPAHVOK-NRFANRHFSA-N 2 0 341.499 1.631 50 30 EDEARP N#Cc1cccc(C[N@H+]2CC[C@H](CNC(=O)C3CC[NH2+]CC3)C2)c1 ZINC000067714512 215193314 /nfs/dbraw/zinc/19/33/14/215193314.db2.gz LMBFAHZRQNXFPD-QGZVFWFLSA-N 2 0 326.444 1.496 50 30 EDEARP C[C@H](O)C[NH+]1CCC(C[N@H+](C)CCOc2cccc(C#N)c2)CC1 ZINC000069979393 441100410 /nfs/dbraw/zinc/10/04/10/441100410.db2.gz NCJPJIBKUIHURN-INIZCTEOSA-N 2 0 331.460 1.962 50 30 EDEARP CN(C)C(=[NH2+])NCc1cc(C(F)(F)F)ccc1N1CC[NH+](C)CC1 ZINC000252480912 443026612 /nfs/dbraw/zinc/02/66/12/443026612.db2.gz CGFWXRLMQXTEQB-UHFFFAOYSA-N 2 0 343.397 1.834 50 30 EDEARP C#CC[NH+]1CCC(C(=O)N[C@@H]2CC[N@@H+](CCCOCC)C[C@H]2C)CC1 ZINC000079361206 217216266 /nfs/dbraw/zinc/21/62/66/217216266.db2.gz YVUPXLNKIVYOQJ-IEBWSBKVSA-N 2 0 349.519 1.585 50 30 EDEARP CCOC(=O)N1CCC(NC(=[NH2+])NCC[NH+]2CCC(C)CC2)CC1 ZINC000075127897 441498799 /nfs/dbraw/zinc/49/87/99/441498799.db2.gz LFGZOJIUFMJBHS-UHFFFAOYSA-N 2 0 339.484 1.244 50 30 EDEARP COc1ccc([C@H]2[C@H](CNC(=[NH2+])N3CCOCC3)CCC[N@@H+]2C)cc1 ZINC000097227328 442188582 /nfs/dbraw/zinc/18/85/82/442188582.db2.gz MFKJIBBTHLQIOJ-WMZOPIPTSA-N 2 0 346.475 1.725 50 30 EDEARP C[NH+]=C(NC[C@H]1C[N@H+](C)CCN1C)N1CCC2(C1)CCC(C)CC2 ZINC000088852125 441525338 /nfs/dbraw/zinc/52/53/38/441525338.db2.gz FRDNDYKTMACPQV-HFCFLWKCSA-N 2 0 335.540 1.710 50 30 EDEARP C=CCNC(=[NH+]CCCC[N@@H+](C)C(C)C)N1CCN(C(C)=O)CC1 ZINC000075583199 441535581 /nfs/dbraw/zinc/53/55/81/441535581.db2.gz MJOXSSLGGCYPJE-UHFFFAOYSA-N 2 0 337.512 1.403 50 30 EDEARP N#Cc1nccnc1N1CC[NH+](C2CCC3(CC[NH2+]CC3)CC2)CC1 ZINC000067771086 441678367 /nfs/dbraw/zinc/67/83/67/441678367.db2.gz OOBIBMNMRWWLFI-UHFFFAOYSA-N 2 0 340.475 1.783 50 30 EDEARP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCc1ccc(-n2cccn2)cc1 ZINC000075583752 441536790 /nfs/dbraw/zinc/53/67/90/441536790.db2.gz JLZQUOGRQWRWQN-KRWDZBQOSA-N 2 0 326.448 1.761 50 30 EDEARP CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1ccccc1Cn1cccn1 ZINC000069921327 203063194 /nfs/dbraw/zinc/06/31/94/203063194.db2.gz RGMAEWVVJJLRRP-GOSISDBHSA-N 2 0 340.475 1.820 50 30 EDEARP CC[NH+]=C(N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C)N[C@@H]1CC[N@H+](CC2CC2)C1 ZINC000245338661 443220268 /nfs/dbraw/zinc/22/02/68/443220268.db2.gz NPXQWEHWIWGQLH-YYIAUSFCSA-N 2 0 334.508 1.839 50 30 EDEARP C[NH+](C)CCO[C@H]1C[C@@H](O)C12CC[NH+](Cc1ccc(C#N)cc1)CC2 ZINC000091746813 441734958 /nfs/dbraw/zinc/73/49/58/441734958.db2.gz LLEBVANYSFWZSL-MOPGFXCFSA-N 2 0 343.471 1.852 50 30 EDEARP C[NH+]=C(NCc1ncnn1C)NCC1([NH+]2CCCCC2)CCCCC1 ZINC000095407071 441923402 /nfs/dbraw/zinc/92/34/02/441923402.db2.gz CBFIIAVXMACVSG-UHFFFAOYSA-N 2 0 347.511 1.669 50 30 EDEARP CN(C)C(=O)CNC(=[NH+]C1CCCCC1)N1CC[C@@H]([NH+]2CCCC2)C1 ZINC000097377137 442192749 /nfs/dbraw/zinc/19/27/49/442192749.db2.gz RKYFWKUVBQTXPX-QGZVFWFLSA-N 2 0 349.523 1.523 50 30 EDEARP C[N@@H+]1CCCN(C[C@@H]2C[NH+](Cc3ccc(C#N)cc3)C[C@@H]2CO)CC1 ZINC000091932687 441755259 /nfs/dbraw/zinc/75/52/59/441755259.db2.gz RWUGNHHQFLQFBW-WOJBJXKFSA-N 2 0 342.487 1.236 50 30 EDEARP C[NH+]=C(NCCCCCOC)NC[C@@H]1C[N@H+](CC(C)C)CCO1 ZINC000072285638 441220461 /nfs/dbraw/zinc/22/04/61/441220461.db2.gz CWYPKZCJLLHDOO-MRXNPFEDSA-N 2 0 328.501 1.325 50 30 EDEARP C[C@H](O)C[NH+]1CCC(C[N@H+](C)CCOc2ccc(C#N)cc2)CC1 ZINC000069901787 442072029 /nfs/dbraw/zinc/07/20/29/442072029.db2.gz HOXYSTUTNDDICR-INIZCTEOSA-N 2 0 331.460 1.962 50 30 EDEARP O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1N=NC1C[NH+]2CCC1CC2 ZINC000004687285 440924086 /nfs/dbraw/zinc/92/40/86/440924086.db2.gz VUNVISCHTOJBHH-CAPFRKAQSA-N 2 0 344.419 1.498 50 30 EDEARP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)CCOc2ccc(C#N)cc2)CC1 ZINC000069901791 442071548 /nfs/dbraw/zinc/07/15/48/442071548.db2.gz HOXYSTUTNDDICR-MRXNPFEDSA-N 2 0 331.460 1.962 50 30 EDEARP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCc1ccccc1Cn1cccn1 ZINC000069921333 442075865 /nfs/dbraw/zinc/07/58/65/442075865.db2.gz RGMAEWVVJJLRRP-SFHVURJKSA-N 2 0 340.475 1.820 50 30 EDEARP C=CCn1cc(C[N@H+]2CC[C@@H]3[C@@H](CCC(=O)N3CC[NH2+]C)C2)cn1 ZINC000072440612 216234975 /nfs/dbraw/zinc/23/49/75/216234975.db2.gz FICHJGNYUVUEPV-DLBZAZTESA-N 2 0 331.464 1.101 50 30 EDEARP CC[NH+](CC)CCN1C=C(O)C(c2nc3ccc(C)cc3[nH]2)C1=[NH2+] ZINC000005182890 440939897 /nfs/dbraw/zinc/93/98/97/440939897.db2.gz QMNIRBNXWRYOFH-UHFFFAOYSA-N 2 0 327.432 1.725 50 30 EDEARP C[NH+]=C(NC[C@@H]1C[N@H+](C)CCN1C)N1CCC2(C1)CCC(C)CC2 ZINC000088852122 441525068 /nfs/dbraw/zinc/52/50/68/441525068.db2.gz FRDNDYKTMACPQV-TVRKMHQQSA-N 2 0 335.540 1.710 50 30 EDEARP CN(C)C(=[NH+]CC1CC[NH+](CC(=O)NC(C)(C)C)CC1)N(C)C ZINC000079928614 217265547 /nfs/dbraw/zinc/26/55/47/217265547.db2.gz BMQCYDVMFURYTQ-UHFFFAOYSA-N 2 0 325.501 1.092 50 30 EDEARP CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[N@H+](C)CC1CC[NH+](CCO)CC1 ZINC000069950963 441095903 /nfs/dbraw/zinc/09/59/03/441095903.db2.gz MOFMKNRGUIPERH-YJBOKZPZSA-N 2 0 338.496 1.065 50 30 EDEARP C[NH+]=C(NCCCCCOC)NC[C@H]1C[N@H+](CC(C)C)CCO1 ZINC000072285639 441220294 /nfs/dbraw/zinc/22/02/94/441220294.db2.gz CWYPKZCJLLHDOO-INIZCTEOSA-N 2 0 328.501 1.325 50 30 EDEARP C=CC[NH2+]Cc1cccc(OC[C@H](O)CN2CC[NH+](CC)CC2)c1 ZINC000020512522 518956147 /nfs/dbraw/zinc/95/61/47/518956147.db2.gz RUDAVSPYCJGIEN-GOSISDBHSA-N 2 0 333.476 1.339 50 30 EDEARP C[NH2+]CCN1C(=O)CC[C@H]2C[N@@H+](Cc3ccccc3C#N)CC[C@H]21 ZINC000072478050 216257426 /nfs/dbraw/zinc/25/74/26/216257426.db2.gz IFGQWIORVUZRAV-ZWKOTPCHSA-N 2 0 326.444 1.591 50 30 EDEARP C[N@@H+]1CCC[C@H](CNC(=[NH2+])N2CCN(c3ccc(F)cc3)CC2)C1 ZINC000195535115 443030699 /nfs/dbraw/zinc/03/06/99/443030699.db2.gz OSWWAPMZSCIQIH-OAHLLOKOSA-N 2 0 333.455 1.604 50 30 EDEARP CC[N@@H+]1CC[C@@H](CNC(=[NH2+])N2CCN(C(=O)OC(C)(C)C)CC2)C1 ZINC000253419578 443064075 /nfs/dbraw/zinc/06/40/75/443064075.db2.gz CMOHUKNQYOPKJL-AWEZNQCLSA-N 2 0 339.484 1.196 50 30 EDEARP C=CCN1CC[C@]2(CN(C3CC[NH+](CC)CC3)CC[N@@H+]2C)CCC1=O ZINC000091548346 218020576 /nfs/dbraw/zinc/02/05/76/218020576.db2.gz HBLCDBAKKRPVMC-FQEVSTJZSA-N 2 0 348.535 1.655 50 30 EDEARP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCCCCn1c(C)cccc1=O ZINC000069983095 441101389 /nfs/dbraw/zinc/10/13/89/441101389.db2.gz YZGOOLVTEVXQHU-INIZCTEOSA-N 2 0 333.480 1.326 50 30 EDEARP CC[NH+]=C(NC[C@@H](C)C[NH+]1CCN(CC)CC1)N1CCC(C)CC1 ZINC000072283459 441220652 /nfs/dbraw/zinc/22/06/52/441220652.db2.gz BBPWMDCBRDOJDB-GOSISDBHSA-N 2 0 337.556 1.957 50 30 EDEARP CNC(=O)C[NH+]1CCC(C[N@H+](C)CCOc2ccc(C#N)cc2)CC1 ZINC000072291855 441223094 /nfs/dbraw/zinc/22/30/94/441223094.db2.gz AVPFCTBYOIVXAA-UHFFFAOYSA-N 2 0 344.459 1.327 50 30 EDEARP CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@H+](C)CC1CC[NH+](CCO)CC1 ZINC000069950960 441095854 /nfs/dbraw/zinc/09/58/54/441095854.db2.gz MOFMKNRGUIPERH-CRAIPNDOSA-N 2 0 338.496 1.065 50 30 EDEARP CC[NH+]=C(NCCc1ccccc1)NC[C@H](C)N1CC[NH+](C)CC1 ZINC000072716128 441254389 /nfs/dbraw/zinc/25/43/89/441254389.db2.gz FSTOSXZAVRBVMR-KRWDZBQOSA-N 2 0 331.508 1.420 50 30 EDEARP Cc1cccc(NC[C@H]2CC[N@@H+]([C@H](C)C(=O)N(C)CCC#N)C2)[nH+]1 ZINC000225344468 443099837 /nfs/dbraw/zinc/09/98/37/443099837.db2.gz XTUORLSABZLMKQ-HZPDHXFCSA-N 2 0 329.448 1.884 50 30 EDEARP C=CCNC(=O)[C@@H](C)[N@H+](C)CCCC[NH+](C)[C@@H](C)C(=O)NCC=C ZINC000070039852 441107998 /nfs/dbraw/zinc/10/79/98/441107998.db2.gz WDLMLIBBUUNMAE-IYBDPMFKSA-N 2 0 338.496 1.012 50 30 EDEARP CC[NH+]=C(NCc1nc(C2CC2)no1)N1CC[C@@H]2CC[N@H+](C)[C@@H]2C1 ZINC000170596070 442233514 /nfs/dbraw/zinc/23/35/14/442233514.db2.gz YNOOOCFKEZKUKY-GXTWGEPZSA-N 2 0 332.452 1.439 50 30 EDEARP CN(C)C(=[NH+]Cc1cccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1)N(C)C ZINC000097012199 442155357 /nfs/dbraw/zinc/15/53/57/442155357.db2.gz YQMIPBQTXNJMDM-KRWDZBQOSA-N 2 0 345.491 1.363 50 30 EDEARP CCOc1ccc(CSCCNC(=[NH2+])NC(N)=[NH2+])cc1Cl ZINC000002280161 440860669 /nfs/dbraw/zinc/86/06/69/440860669.db2.gz SEIJOEURDIMHHB-UHFFFAOYSA-N 2 0 329.857 1.770 50 30 EDEARP CC[NH+]=C(NCCc1cnn(C)c1)N[C@H]1CC[N@@H+](C2CCCC2)C1 ZINC000097013167 442155453 /nfs/dbraw/zinc/15/54/53/442155453.db2.gz RZZHYLCVAJVSNO-INIZCTEOSA-N 2 0 332.496 1.535 50 30 EDEARP N#Cc1cccc(C[N@H+]2CC[C@@H](CNC(=O)C3CC[NH2+]CC3)C2)c1 ZINC000067714513 441671795 /nfs/dbraw/zinc/67/17/95/441671795.db2.gz LMBFAHZRQNXFPD-KRWDZBQOSA-N 2 0 326.444 1.496 50 30 EDEARP C[N@@H+]1CCCN(C[C@@H]2C[NH+](Cc3cccc(C#N)c3)C[C@@H]2CO)CC1 ZINC000091691149 441729752 /nfs/dbraw/zinc/72/97/52/441729752.db2.gz IKMPUDFGTVXGMI-WOJBJXKFSA-N 2 0 342.487 1.236 50 30 EDEARP C[NH+]=C(NCCCOCC1CC1)N1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@H]2C1 ZINC000252512088 443039561 /nfs/dbraw/zinc/03/95/61/443039561.db2.gz MHLXTHHLAQTVIX-OKZBNKHCSA-N 2 0 334.508 1.795 50 30 EDEARP CCCC[NH+]=C(NCCCC[NH+]1CCOCC1)NC[C@H]1CCCO1 ZINC000071905210 441191957 /nfs/dbraw/zinc/19/19/57/441191957.db2.gz DCWRUSCQMZDJHI-QGZVFWFLSA-N 2 0 340.512 1.613 50 30 EDEARP C=CCNC(NCc1ccccc1)=[NH+]CCC[NH+]1CCC(O)CC1 ZINC000075127756 441498649 /nfs/dbraw/zinc/49/86/49/441498649.db2.gz MTEJAISAUQMENB-UHFFFAOYSA-N 2 0 330.476 1.755 50 30 EDEARP CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCCCCn1c(C)cccc1=O ZINC000069983091 441101703 /nfs/dbraw/zinc/10/17/03/441101703.db2.gz YZGOOLVTEVXQHU-MRXNPFEDSA-N 2 0 333.480 1.326 50 30 EDEARP COc1ccc([C@H]2[C@@H](CNC(=[NH2+])N3CCOCC3)CCC[N@@H+]2C)cc1 ZINC000097227327 442188628 /nfs/dbraw/zinc/18/86/28/442188628.db2.gz MFKJIBBTHLQIOJ-AEFFLSMTSA-N 2 0 346.475 1.725 50 30 EDEARP C[NH+]=C(NCc1ncnn1C)N[C@@H]1CCC[N@@H+](C2CCCCC2)C1 ZINC000086723080 485601090 /nfs/dbraw/zinc/60/10/90/485601090.db2.gz MEFZQJCFPYWLBM-CQSZACIVSA-N 2 0 333.484 1.277 50 30 EDEARP C[N@@H+]1CCC[C@@H](CNC(=[NH2+])N2CCN(c3ccc(F)cc3)CC2)C1 ZINC000195535112 443030489 /nfs/dbraw/zinc/03/04/89/443030489.db2.gz OSWWAPMZSCIQIH-HNNXBMFYSA-N 2 0 333.455 1.604 50 30 EDEARP