smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(-c2nnc(N(C)[C@H](C)CC#N)n2Cc2ccc(N(C)C)[nH+]c2)cc(OC)c1OC ZINC001299837859 1065032065 /nfs/dbraw/zinc/03/20/65/1065032065.db2.gz VRJWLAQKEGTCIW-MRXNPFEDSA-N 1 2 465.558 3.219 20 30 JGEDLO Cc1ccc(OCc2nnc(N(C)[C@@H](C)CC#N)n2C[C@@]2([NH+]3CCOCC3)CCSC2)cc1C ZINC001492310418 1065389411 /nfs/dbraw/zinc/38/94/11/1065389411.db2.gz FDXDRQJPOPGDBP-OFVILXPXSA-N 1 2 484.670 3.420 20 30 JGEDLO C=C(Br)Cn1c(-c2ccc(CC)cc2)nnc1N1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1 ZINC001300832097 1065564704 /nfs/dbraw/zinc/56/47/04/1065564704.db2.gz CWYBBVKGFRTPOO-QGZVFWFLSA-N 1 2 487.446 3.205 20 30 JGEDLO C=C(Br)Cn1c(-c2cccc(C)n2)nnc1N1CC[C@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001300844424 1065584820 /nfs/dbraw/zinc/58/48/20/1065584820.db2.gz MCCVZJGLZRRDIR-IBGZPJMESA-N 1 2 474.451 3.162 20 30 JGEDLO C=C(Br)Cn1c(COc2ccc(C)cc2)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001300857420 1065609751 /nfs/dbraw/zinc/60/97/51/1065609751.db2.gz CMNDOWPMDROTFS-UHFFFAOYSA-N 1 2 484.402 3.499 20 30 JGEDLO C=C(C)Cn1c(-c2cc(Br)c[nH]2)nnc1N1CC[C@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001300930889 1065730972 /nfs/dbraw/zinc/73/09/72/1065730972.db2.gz OQTFXIQIOHEJKF-SFHVURJKSA-N 1 2 462.440 3.217 20 30 JGEDLO C=C(C)COCCn1c(Cc2c(F)cccc2F)nnc1N1CCN(c2cccc[nH+]2)CC1 ZINC001300989734 1065804891 /nfs/dbraw/zinc/80/48/91/1065804891.db2.gz FWFGXXIYKIJBHH-UHFFFAOYSA-N 1 2 454.525 3.461 20 30 JGEDLO C=C(Cl)Cn1c(C(=O)Nc2ccc(C)c(C)c2)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001301014016 1065847516 /nfs/dbraw/zinc/84/75/16/1065847516.db2.gz UGRMHVHRIJAGKL-UHFFFAOYSA-N 1 2 466.977 3.325 20 30 JGEDLO C=CC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H](c2ccco2)[NH+](CC)CC)CC1 ZINC001301124422 1065965591 /nfs/dbraw/zinc/96/55/91/1065965591.db2.gz IABNCGKKCKZEBF-WOJBJXKFSA-N 1 2 461.632 3.259 20 30 JGEDLO C=CC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H](c2ccco2)[NH+](CC)CC)CC1 ZINC001301124420 1065965689 /nfs/dbraw/zinc/96/56/89/1065965689.db2.gz IABNCGKKCKZEBF-UXHICEINSA-N 1 2 461.632 3.259 20 30 JGEDLO C=CCC(C)(C)Cn1c([C@H](C)CC)nnc1N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC001301136751 1065975313 /nfs/dbraw/zinc/97/53/13/1065975313.db2.gz BVOXNDMARDDADN-HXUWFJFHSA-N 1 2 468.650 3.347 20 30 JGEDLO C=CCC(C)(C)Cn1c([C@H](C)CC)nnc1N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC001301136751 1065975323 /nfs/dbraw/zinc/97/53/23/1065975323.db2.gz BVOXNDMARDDADN-HXUWFJFHSA-N 1 2 468.650 3.347 20 30 JGEDLO C=CCCCCn1c(-c2ccc(Cl)nc2)nnc1N1CC[NH+]([C@@H](C)C(=O)NC2CC2)CC1 ZINC001301176505 1066009503 /nfs/dbraw/zinc/00/95/03/1066009503.db2.gz BZYGAVUZRJDGSE-KRWDZBQOSA-N 1 2 458.010 3.139 20 30 JGEDLO C=CCN(C)c1nnc(CSc2ccccc2OC)n1C[C@]1([NH+]2CCOCC2)CCSC1 ZINC001301310049 1066112345 /nfs/dbraw/zinc/11/23/45/1066112345.db2.gz JVCJLRONRFKUFT-HSZRJFAPSA-N 1 2 475.684 3.409 20 30 JGEDLO C=CCn1c(-c2cccc(Br)c2)nnc1N1CC[NH+]([C@H](C)C(=O)NC2CCCC2)CC1 ZINC001301434407 1066233226 /nfs/dbraw/zinc/23/32/26/1066233226.db2.gz PHYVQFUEBPHANN-QGZVFWFLSA-N 1 2 487.446 3.463 20 30 JGEDLO C[C@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(-c2ccc(C#N)cc2)n1Cc1ccc(N2CCCC2)[nH+]c1 ZINC001301986279 1066299504 /nfs/dbraw/zinc/29/95/04/1066299504.db2.gz DOZLRQWAMYXJMA-MOPGFXCFSA-N 1 2 493.637 3.118 20 30 JGEDLO C=CCNC(=O)Cn1c([C@@H](C)Oc2cccc(Cl)c2)nnc1N1CCN(c2cccc[nH+]2)CC1 ZINC001301482747 1066304351 /nfs/dbraw/zinc/30/43/51/1066304351.db2.gz ZNWWYXYQCJTNPV-GOSISDBHSA-N 1 2 481.988 3.095 20 30 JGEDLO C=CCOc1ccccc1Cn1c(C(C)C)nnc1N1CC[NH+](C[C@H]2CN(C(C)C)CCO2)CC1 ZINC001301530664 1066359310 /nfs/dbraw/zinc/35/93/10/1066359310.db2.gz YSVXAWDMOHTCHG-DEOSSOPVSA-N 1 2 482.673 3.246 20 30 JGEDLO C=CCO[C@@H]1CCN(c2nnc(-c3ccc(Br)s3)n2C[C@H](C)[NH+]2CCOCC2)C1 ZINC001301542234 1066369906 /nfs/dbraw/zinc/36/99/06/1066369906.db2.gz LSVJBBQQPLUODL-JKSUJKDBSA-N 1 2 482.448 3.271 20 30 JGEDLO C=CCO[C@H]1CCN(c2nnc(CC(C)(C)C)n2C[C@@H]2CCCN2c2cc(NC)[nH+]cn2)C1 ZINC001301555550 1066383035 /nfs/dbraw/zinc/38/30/35/1066383035.db2.gz CRALWCYMXLEEEJ-OALUTQOASA-N 1 2 454.623 3.149 20 30 JGEDLO C=CCO[C@H]1CCN(c2nnc(CC(C)(C)C)n2C[C@@H]2CCCN2c2cc(NC)nc[nH+]2)C1 ZINC001301555550 1066383047 /nfs/dbraw/zinc/38/30/47/1066383047.db2.gz CRALWCYMXLEEEJ-OALUTQOASA-N 1 2 454.623 3.149 20 30 JGEDLO C=CCS(=O)(=O)CCn1c([C@H](CC)c2ccccc2)nnc1N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC001301568819 1066395181 /nfs/dbraw/zinc/39/51/81/1066395181.db2.gz KMCZQKRGIGXSNI-FGZHOGPDSA-N 1 2 457.644 3.095 20 30 JGEDLO C=CCS(=O)(=O)CCn1c([C@H](CC)c2ccccc2)nnc1N1CC[N@H+]2CCCC[C@@H]2C1 ZINC001301568819 1066395198 /nfs/dbraw/zinc/39/51/98/1066395198.db2.gz KMCZQKRGIGXSNI-FGZHOGPDSA-N 1 2 457.644 3.095 20 30 JGEDLO C=CCSCCn1c(Cc2ccncc2)nnc1N1CC[NH+](Cc2cnc(C)s2)CC1 ZINC001301615649 1066465654 /nfs/dbraw/zinc/46/56/54/1066465654.db2.gz RVNHWFPQKPWVEP-UHFFFAOYSA-N 1 2 455.657 3.270 20 30 JGEDLO CC(=O)N1CC[C@H](CN(C)c2nnc(-c3ccc(C#N)cc3)n2CCCNc2cccc[nH+]2)C1 ZINC001301653128 1066521960 /nfs/dbraw/zinc/52/19/60/1066521960.db2.gz OHVVNWVJPCYRHE-OAQYLSRUSA-N 1 2 458.570 3.019 20 30 JGEDLO COCCN(Cc1ccc(C#N)cc1)c1nnc(CC(C)(C)C)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001301774054 1066719208 /nfs/dbraw/zinc/71/92/08/1066719208.db2.gz PUXPNDSNGGUTIQ-FQEVSTJZSA-N 1 2 454.619 3.112 20 30 JGEDLO COCCN(Cc1ccc(C#N)cc1)c1nnc(CC(C)(C)C)n1CC[N@H+]1CCOC[C@@H]1C ZINC001301774054 1066719215 /nfs/dbraw/zinc/71/92/15/1066719215.db2.gz PUXPNDSNGGUTIQ-FQEVSTJZSA-N 1 2 454.619 3.112 20 30 JGEDLO COC[C@@H]1CCO[C@@H]1c1nnc(N(C)C[C@@H](C)C#N)n1C[C@@H](c1c(F)cccc1F)[NH+](C)C ZINC001302242150 1066768887 /nfs/dbraw/zinc/76/88/87/1066768887.db2.gz GGMHUUGASIQDFW-UGJIMAENSA-N 1 2 462.545 3.179 20 30 JGEDLO CC(C)=CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC001302383351 1066966799 /nfs/dbraw/zinc/96/67/99/1066966799.db2.gz JNSIVMWHXDRNDM-HSZRJFAPSA-N 1 2 482.654 3.120 20 30 JGEDLO CC(C)=CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC001302383351 1066966810 /nfs/dbraw/zinc/96/68/10/1066966810.db2.gz JNSIVMWHXDRNDM-HSZRJFAPSA-N 1 2 482.654 3.120 20 30 JGEDLO Cc1ccc(C(C)C)c(OCc2nnc(N3CCO[C@H](C#N)C3)n2CC(C)(C)[NH+]2CCOCC2)c1 ZINC001304273140 1067309497 /nfs/dbraw/zinc/30/94/97/1067309497.db2.gz OUIQXLHTUDNAQI-OAQYLSRUSA-N 1 2 482.629 3.129 20 30 JGEDLO CC(C)[C@@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2CCCNc2cccc[nH+]2)CCO1 ZINC001302788510 1067380158 /nfs/dbraw/zinc/38/01/58/1067380158.db2.gz LLOVGSSTCUESCF-QFIPXVFZSA-N 1 2 461.570 3.487 20 30 JGEDLO Cc1ccc(OCc2nnc(N3CCC(CC#N)CC3)n2CC[N@H+]2CCOC[C@H]2C)cc1C ZINC001304409811 1067475821 /nfs/dbraw/zinc/47/58/21/1067475821.db2.gz URDQBGZAIINLBJ-OAQYLSRUSA-N 1 2 452.603 3.325 20 30 JGEDLO Cc1ccc(OCc2nnc(N3CCC(CC#N)CC3)n2CC[N@@H+]2CCOC[C@H]2C)cc1C ZINC001304409811 1067475824 /nfs/dbraw/zinc/47/58/24/1067475824.db2.gz URDQBGZAIINLBJ-OAQYLSRUSA-N 1 2 452.603 3.325 20 30 JGEDLO Cc1cccc([C@H](Cn2c([C@@H]3CCCCO3)nnc2N(C)C[C@@H](C)C#N)[NH+]2CCOCC2)c1 ZINC001304443013 1067525142 /nfs/dbraw/zinc/52/51/42/1067525142.db2.gz OQZUDNVHVYWSPG-PMVMPFDFSA-N 1 2 452.603 3.498 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc(-c2n[nH]c(=O)c3ccccc32)n1CC[N@@H+]1CCOCC1(C)C ZINC001303065571 1067601029 /nfs/dbraw/zinc/60/10/29/1067601029.db2.gz GLWUSPYTVNSLRM-UHFFFAOYSA-N 1 2 492.628 3.471 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc(-c2n[nH]c(=O)c3ccccc32)n1CC[N@H+]1CCOCC1(C)C ZINC001303065571 1067601035 /nfs/dbraw/zinc/60/10/35/1067601035.db2.gz GLWUSPYTVNSLRM-UHFFFAOYSA-N 1 2 492.628 3.471 20 30 JGEDLO CC(C)CSCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001303243881 1067772101 /nfs/dbraw/zinc/77/21/01/1067772101.db2.gz BPLGCEGDQDDCTJ-NRFANRHFSA-N 1 2 495.697 3.339 20 30 JGEDLO CC(C)CSCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001303243882 1067772147 /nfs/dbraw/zinc/77/21/47/1067772147.db2.gz BPLGCEGDQDDCTJ-OAQYLSRUSA-N 1 2 495.697 3.339 20 30 JGEDLO C[C@H](Cn1c(CC(C)(C)C)nnc1N1CCCN(c2ccccc2C#N)CC1)[NH+]1CCOCC1 ZINC001303722497 1068272801 /nfs/dbraw/zinc/27/28/01/1068272801.db2.gz BBBYZLQLYMVYOG-OAQYLSRUSA-N 1 2 465.646 3.176 20 30 JGEDLO N#CC1(CNC(=O)c2cccnc2N2CC[NH+](Cc3cccc(Cl)c3)CC2)CCOCC1 ZINC001305277089 1068478888 /nfs/dbraw/zinc/47/88/88/1068478888.db2.gz VPMZXCAFMFRRSM-UHFFFAOYSA-N 1 2 453.974 3.107 20 30 JGEDLO CCC(C)(C)Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001305282216 1068484535 /nfs/dbraw/zinc/48/45/35/1068484535.db2.gz KBCIPAZHWJNZSG-HXUWFJFHSA-N 1 2 463.630 3.386 20 30 JGEDLO CC[C@H](C)c1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1CC1(S(C)(=O)=O)CCC1 ZINC001305510202 1068749653 /nfs/dbraw/zinc/74/96/53/1068749653.db2.gz OALKQHUCEHKJEY-FQEVSTJZSA-N 1 2 484.670 3.343 20 30 JGEDLO CC[C@H](C)c1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1CC1(S(C)(=O)=O)CCC1 ZINC001305510202 1068749659 /nfs/dbraw/zinc/74/96/59/1068749659.db2.gz OALKQHUCEHKJEY-FQEVSTJZSA-N 1 2 484.670 3.343 20 30 JGEDLO CCC(CC)NC(=O)c1nnc(N2CC[C@](F)(C#N)C2)n1Cc1ccc(N2CCCCCC2)[nH+]c1 ZINC001305755603 1069208107 /nfs/dbraw/zinc/20/81/07/1069208107.db2.gz MXQIUBCQYYNCBL-VWLOTQADSA-N 1 2 482.608 3.462 20 30 JGEDLO CC(C)(C)OC(=O)[C@@H](C#N)c1nccnc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164679112 719528406 /nfs/dbraw/zinc/52/84/06/719528406.db2.gz SUINDIVLZVEWDP-NRFANRHFSA-N 1 2 481.572 3.436 20 30 JGEDLO CC(C)(C)OC(=O)[C@@H](C#N)c1nccnc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164679112 719528411 /nfs/dbraw/zinc/52/84/11/719528411.db2.gz SUINDIVLZVEWDP-NRFANRHFSA-N 1 2 481.572 3.436 20 30 JGEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4cc(C#N)c5cc([N+](=O)[O-])ccc5n4)CC3)C2=O)cs1 ZINC001164821317 720383636 /nfs/dbraw/zinc/38/36/36/720383636.db2.gz FKIUYQGDSUCUHA-UHFFFAOYSA-N 1 2 491.577 3.093 20 30 JGEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4cc(C#N)c5cc([N+](=O)[O-])ccc5n4)CC3)C2=O)cs1 ZINC001164821317 720383643 /nfs/dbraw/zinc/38/36/43/720383643.db2.gz FKIUYQGDSUCUHA-UHFFFAOYSA-N 1 2 491.577 3.093 20 30 JGEDLO C=C(C)[C@@H]1OCC[C@H]1Cn1c(CC(C)(C)C)nnc1N1CC[NH+](C[C@H]2CN(C(C)C)CCO2)CC1 ZINC001300883953 1065672112 /nfs/dbraw/zinc/67/21/12/1065672112.db2.gz GICGGDPMZQLDNV-LSQMVHIFSA-N 1 2 488.721 3.079 20 30 JGEDLO C=C(C)Cn1c(-c2ccc(C)c(Br)c2)nnc1N1CC[NH+]([C@@H](C)C(=O)NC2CC2)CC1 ZINC001300937018 1065738491 /nfs/dbraw/zinc/73/84/91/1065738491.db2.gz GQKBGUBPQDQDQT-KRWDZBQOSA-N 1 2 487.446 3.381 20 30 JGEDLO COCC(C)(C)Cn1c(COc2ccc(C#N)cc2)nnc1N1CC[NH+](Cc2cnc(C)s2)CC1 ZINC001300949700 1065752573 /nfs/dbraw/zinc/75/25/73/1065752573.db2.gz RDDFHGFREZGWPN-UHFFFAOYSA-N 1 2 495.653 3.489 20 30 JGEDLO C=C(C)COCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[NH+](Cc2cc(C)no2)CC1 ZINC001300975802 1065786197 /nfs/dbraw/zinc/78/61/97/1065786197.db2.gz ZVQRVOUIHQYDDA-UHFFFAOYSA-N 1 2 467.530 3.065 20 30 JGEDLO C=CC1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ccc(N3CCC(C)CC3)[nH+]c2)CC1 ZINC001301107547 1065954173 /nfs/dbraw/zinc/95/41/73/1065954173.db2.gz FFGLBNNXURAYFJ-UHFFFAOYSA-N 1 2 451.619 3.498 20 30 JGEDLO C=CCCCn1c(COc2ccccc2F)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001301234824 1066052743 /nfs/dbraw/zinc/05/27/43/1066052743.db2.gz RMXCHAAMBYCDHP-HXUWFJFHSA-N 1 2 470.593 3.095 20 30 JGEDLO C=CCN(C)c1nnc(-c2cc(Br)c[nH]2)n1C[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC001301270910 1066084097 /nfs/dbraw/zinc/08/40/97/1066084097.db2.gz QBHFOTZPNMZWNC-HNNXBMFYSA-N 1 2 472.395 3.159 20 30 JGEDLO C=CCN(C)c1nnc(-c2cc(Br)c[nH]2)n1C[C@@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC001301270910 1066084106 /nfs/dbraw/zinc/08/41/06/1066084106.db2.gz QBHFOTZPNMZWNC-HNNXBMFYSA-N 1 2 472.395 3.159 20 30 JGEDLO C=CCN(C)c1nnc(COc2ccccc2OC)n1Cc1ccc(N2CCO[C@@H](C)C2)[nH+]c1 ZINC001301308223 1066111401 /nfs/dbraw/zinc/11/14/01/1066111401.db2.gz BEXQWFYGZKLCFQ-IBGZPJMESA-N 1 2 464.570 3.156 20 30 JGEDLO C=CCN(c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CC(C)(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1)C1CC1 ZINC001301317201 1066115508 /nfs/dbraw/zinc/11/55/08/1066115508.db2.gz SPFUKFBUJVFWOR-KDURUIRLSA-N 1 2 487.670 3.391 20 30 JGEDLO C=CCN(c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CC(C)(C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1)C1CC1 ZINC001301317201 1066115511 /nfs/dbraw/zinc/11/55/11/1066115511.db2.gz SPFUKFBUJVFWOR-KDURUIRLSA-N 1 2 487.670 3.391 20 30 JGEDLO C=CCN(Cc1ccc(OC)cc1)c1nnc([C@@H]2CCCOC2)n1C[C@@H](C)[NH+]1CCOCC1 ZINC001301337261 1066126924 /nfs/dbraw/zinc/12/69/24/1066126924.db2.gz ALVFSWWNTOUJNH-IFMALSPDSA-N 1 2 455.603 3.094 20 30 JGEDLO C=CCN(Cc1ccccc1F)c1nnc(Cc2ccncc2)n1CC[N@H+]1CCOC[C@H]1C ZINC001301354488 1066143158 /nfs/dbraw/zinc/14/31/58/1066143158.db2.gz BHRJZYHYYTWJHK-HXUWFJFHSA-N 1 2 450.562 3.316 20 30 JGEDLO C=CCN(Cc1ccccc1F)c1nnc(Cc2ccncc2)n1CC[N@@H+]1CCOC[C@H]1C ZINC001301354488 1066143165 /nfs/dbraw/zinc/14/31/65/1066143165.db2.gz BHRJZYHYYTWJHK-HXUWFJFHSA-N 1 2 450.562 3.316 20 30 JGEDLO C=CCN(CC=C)c1nnc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1C[C@H](C)[NH+]1CCOCC1 ZINC001301391726 1066176070 /nfs/dbraw/zinc/17/60/70/1066176070.db2.gz XPYCJGZCDATHJL-LEWJYISDSA-N 1 2 474.650 3.292 20 30 JGEDLO C=CCn1c(-c2cccc(Br)c2)nnc1N1CC[NH+]([C@@H](C)C(=O)NC2CCCC2)CC1 ZINC001301434406 1066233290 /nfs/dbraw/zinc/23/32/90/1066233290.db2.gz PHYVQFUEBPHANN-KRWDZBQOSA-N 1 2 487.446 3.463 20 30 JGEDLO C=CCS(=O)(=O)CCn1c(-c2ccc(Cl)cc2Cl)nnc1N1CC[N@@H+](CC)[C@H](C)C1 ZINC001301578210 1066410703 /nfs/dbraw/zinc/41/07/03/1066410703.db2.gz ZOPPFSRNKDHWSM-OAHLLOKOSA-N 1 2 472.442 3.383 20 30 JGEDLO C=CCS(=O)(=O)CCn1c(-c2ccc(Cl)cc2Cl)nnc1N1CC[N@H+](CC)[C@H](C)C1 ZINC001301578210 1066410706 /nfs/dbraw/zinc/41/07/06/1066410706.db2.gz ZOPPFSRNKDHWSM-OAHLLOKOSA-N 1 2 472.442 3.383 20 30 JGEDLO C=CCSCCn1c(-c2cccc(Cl)c2)nnc1N1CC[NH+]([C@@H](C)C(=O)NC2CC2)CC1 ZINC001301597765 1066442074 /nfs/dbraw/zinc/44/20/74/1066442074.db2.gz ZCJFETHHSQKQKX-KRWDZBQOSA-N 1 2 475.062 3.307 20 30 JGEDLO CC(=O)N(C)C1CCN(c2nnc(-c3cccc(C#N)c3)n2CCCNc2cccc[nH+]2)CC1 ZINC001301635155 1066498069 /nfs/dbraw/zinc/49/80/69/1066498069.db2.gz NDYBFCXLINBYBZ-UHFFFAOYSA-N 1 2 458.570 3.161 20 30 JGEDLO COCCN(CCC#N)c1nnc(-c2cc(Br)c[nH]2)n1CCc1cn2ccccc2[nH+]1 ZINC001301802940 1066754171 /nfs/dbraw/zinc/75/41/71/1066754171.db2.gz HVZHEUUSULKYNI-UHFFFAOYSA-N 1 2 483.374 3.293 20 30 JGEDLO COCCN(CCC#N)c1nnc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1Cc1c[nH+]ccc1OC ZINC001301810658 1066766034 /nfs/dbraw/zinc/76/60/34/1066766034.db2.gz ZSPMCQBSTGRVHG-LJQANCHMSA-N 1 2 499.616 3.211 20 30 JGEDLO COC[C@@H]1CCO[C@@H]1c1nnc(N(C)C[C@@H](C)C#N)n1C[C@H](c1c(F)cccc1F)[NH+](C)C ZINC001302242148 1066768873 /nfs/dbraw/zinc/76/88/73/1066768873.db2.gz GGMHUUGASIQDFW-DGCVBNHASA-N 1 2 462.545 3.179 20 30 JGEDLO COC[C@@H]1CCO[C@@H]1c1nnc(N(C)C[C@H](C)C#N)n1C[C@@H](c1c(F)cccc1F)[NH+](C)C ZINC001302242145 1066769018 /nfs/dbraw/zinc/76/90/18/1066769018.db2.gz GGMHUUGASIQDFW-DFPKUZHUSA-N 1 2 462.545 3.179 20 30 JGEDLO COC[C@@H]1CCO[C@@H]1c1nnc(N(C)[C@H](C)CC#N)n1Cc1cc[nH+]c(N2CCCCC2)c1 ZINC001302245548 1066775308 /nfs/dbraw/zinc/77/53/08/1066775308.db2.gz XLCLTDVBLZAXNT-CBQOVEMMSA-N 1 2 453.591 3.174 20 30 JGEDLO CS(=O)(=O)CCCn1c(CC2CCCC2)nnc1N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC001302460662 1067063377 /nfs/dbraw/zinc/06/33/77/1067063377.db2.gz XKTILEDMWUHTDL-UHFFFAOYSA-N 1 2 484.670 3.029 20 30 JGEDLO CS(=O)(=O)CCCn1c(CC2CCCC2)nnc1N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC001302460662 1067063390 /nfs/dbraw/zinc/06/33/90/1067063390.db2.gz XKTILEDMWUHTDL-UHFFFAOYSA-N 1 2 484.670 3.029 20 30 JGEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1Cc2ccccc2OC2(CCN(C(=O)OC(C)(C)C)CC2)C1 ZINC001304151688 1067197546 /nfs/dbraw/zinc/19/75/46/1067197546.db2.gz PJSCBEXRXBKCGR-NRFANRHFSA-N 1 2 453.583 3.275 20 30 JGEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1Cc2ccccc2OC2(CCN(C(=O)OC(C)(C)C)CC2)C1 ZINC001304151688 1067197550 /nfs/dbraw/zinc/19/75/50/1067197550.db2.gz PJSCBEXRXBKCGR-NRFANRHFSA-N 1 2 453.583 3.275 20 30 JGEDLO CSCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001302802740 1067391528 /nfs/dbraw/zinc/39/15/28/1067391528.db2.gz OAGLJRDSYHOPOS-QFIPXVFZSA-N 1 2 453.660 3.175 20 30 JGEDLO Cc1nn(C)c(C)c1CN(C)c1nnc(COc2ccc(C#N)cc2)n1Cc1ccc(N(C)C)[nH+]c1 ZINC001304722189 1067793372 /nfs/dbraw/zinc/79/33/72/1067793372.db2.gz ZOCCQRCDSUNOJK-UHFFFAOYSA-N 1 2 485.596 3.225 20 30 JGEDLO CC[C@H](C)NC(=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1 ZINC001305631517 1068937634 /nfs/dbraw/zinc/93/76/34/1068937634.db2.gz IQHKGDIUKDAOJN-SFHVURJKSA-N 1 2 472.597 3.145 20 30 JGEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1C[C@@H]2C[N@@H+](Cc3nccs3)C[C@@H]2C1 ZINC001164786246 721417062 /nfs/dbraw/zinc/41/70/62/721417062.db2.gz ONFNVFSNBVMQEW-OKILXGFUSA-N 1 2 467.929 3.353 20 30 JGEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1C[C@@H]2C[N@H+](Cc3nccs3)C[C@@H]2C1 ZINC001164786246 721417065 /nfs/dbraw/zinc/41/70/65/721417065.db2.gz ONFNVFSNBVMQEW-OKILXGFUSA-N 1 2 467.929 3.353 20 30 JGEDLO N#Cc1ccc(Oc2nc(Cl)ncc2N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)cc1 ZINC001164915691 721800501 /nfs/dbraw/zinc/80/05/01/721800501.db2.gz XWNKNHODGCYMFD-VWLOTQADSA-N 1 2 492.967 3.297 20 30 JGEDLO N#Cc1ccc(Oc2nc(Cl)ncc2N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)cc1 ZINC001164915691 721800503 /nfs/dbraw/zinc/80/05/03/721800503.db2.gz XWNKNHODGCYMFD-VWLOTQADSA-N 1 2 492.967 3.297 20 30 JGEDLO Cc1ccc([C@@H](C#N)c2ccc(N3CCC4(CC3)C(=O)NCC[N@H+]4Cc3ccccc3)nn2)cc1 ZINC001164943750 721969989 /nfs/dbraw/zinc/96/99/89/721969989.db2.gz DKFYXZSAURUJOL-XMMPIXPASA-N 1 2 466.589 3.412 20 30 JGEDLO Cc1ccc([C@@H](C#N)c2ccc(N3CCC4(CC3)C(=O)NCC[N@@H+]4Cc3ccccc3)nn2)cc1 ZINC001164943750 721969992 /nfs/dbraw/zinc/96/99/92/721969992.db2.gz DKFYXZSAURUJOL-XMMPIXPASA-N 1 2 466.589 3.412 20 30 JGEDLO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[C@H](c3c[nH+]cn3C(C)(C)C)C2)s1 ZINC001305847804 1069398237 /nfs/dbraw/zinc/39/82/37/1069398237.db2.gz ZDHPZVRBBWVKDJ-INIZCTEOSA-N 1 2 450.630 3.113 20 30 JGEDLO CN(CC[NH+]1CCOCC1)c1nnc(-c2cccc(C#N)c2)n1C[C@H]1CCCO[C@@H]1C(C)(C)C ZINC001298737874 1064552888 /nfs/dbraw/zinc/55/28/88/1064552888.db2.gz YRTGLJJTIZFBMR-PKTZIBPZSA-N 1 2 466.630 3.426 20 30 JGEDLO CN(CC[NH+]1CCOCC1)c1nnc(COc2ccc(C#N)cc2)n1CCC1=CCCCC1 ZINC001298740441 1064554978 /nfs/dbraw/zinc/55/49/78/1064554978.db2.gz JIRVNYPZMWZLOJ-UHFFFAOYSA-N 1 2 450.587 3.388 20 30 JGEDLO C#C[C@]1(C)CCCN1c1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)n1CC[N@H+]1CCOC[C@@H]1C ZINC001300817508 1065545796 /nfs/dbraw/zinc/54/57/96/1065545796.db2.gz NYERTPPPLLZLJP-ZYLNGJIFSA-N 1 2 472.634 3.063 20 30 JGEDLO C#C[C@]1(C)CCCN1c1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001300817508 1065545799 /nfs/dbraw/zinc/54/57/99/1065545799.db2.gz NYERTPPPLLZLJP-ZYLNGJIFSA-N 1 2 472.634 3.063 20 30 JGEDLO C#C[C@]1(C)CCCN1c1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)n1CC[N@H+]1CCOC[C@H]1C ZINC001300817507 1065545855 /nfs/dbraw/zinc/54/58/55/1065545855.db2.gz NYERTPPPLLZLJP-OHUGHZGNSA-N 1 2 472.634 3.063 20 30 JGEDLO C#C[C@]1(C)CCCN1c1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)n1CC[N@@H+]1CCOC[C@H]1C ZINC001300817507 1065545861 /nfs/dbraw/zinc/54/58/61/1065545861.db2.gz NYERTPPPLLZLJP-OHUGHZGNSA-N 1 2 472.634 3.063 20 30 JGEDLO C=C(Br)Cn1c([C@@H](C)Oc2ccc(F)cc2)nnc1N(C)CC[NH+]1CCOCC1 ZINC001300830586 1065562531 /nfs/dbraw/zinc/56/25/31/1065562531.db2.gz HFGNDGKJQUSMEK-MRXNPFEDSA-N 1 2 468.371 3.234 20 30 JGEDLO C=C(Br)Cn1c(-c2ccc(CC)cc2)nnc1N1CC[NH+]([C@@H](C)C(=O)NC2CC2)CC1 ZINC001300832096 1065564983 /nfs/dbraw/zinc/56/49/83/1065564983.db2.gz CWYBBVKGFRTPOO-KRWDZBQOSA-N 1 2 487.446 3.205 20 30 JGEDLO C=C(C)[C@@H]1OCC[C@@H]1Cn1c(-c2ccccc2Br)nnc1N(C)CC[NH+]1CCOCC1 ZINC001300873406 1065649444 /nfs/dbraw/zinc/64/94/44/1065649444.db2.gz FYWZRLLKINCCBS-NQIIRXRSSA-N 1 2 490.446 3.457 20 30 JGEDLO C=C(C)Cn1c(COc2ccc(Cl)cc2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001300963655 1065771822 /nfs/dbraw/zinc/77/18/22/1065771822.db2.gz YSBWXBPIAQQORZ-LJQANCHMSA-N 1 2 473.021 3.220 20 30 JGEDLO C=C(Cl)Cn1c([C@@H]2CCCOC2)nnc1N(C)C[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC001301040943 1065884492 /nfs/dbraw/zinc/88/44/92/1065884492.db2.gz ILWYBFVQZOTSAJ-MSOLQXFVSA-N 1 2 452.024 3.496 20 30 JGEDLO C=C(Cl)Cn1c(Cc2c(F)cccc2F)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001301044004 1065889397 /nfs/dbraw/zinc/88/93/97/1065889397.db2.gz BCERNZRWBZGLDV-QGZVFWFLSA-N 1 2 478.975 3.033 20 30 JGEDLO C=C(Cl)Cn1c(CN2CCCC2=O)nnc1N1CC[NH+](CCOc2ccccc2Cl)CC1 ZINC001301050783 1065898835 /nfs/dbraw/zinc/89/88/35/1065898835.db2.gz DIIRSCMFXFDJPO-UHFFFAOYSA-N 1 2 479.412 3.007 20 30 JGEDLO C=CC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H](c2ccco2)[NH+](CC)CC)CC1 ZINC001301124419 1065965461 /nfs/dbraw/zinc/96/54/61/1065965461.db2.gz IABNCGKKCKZEBF-PMACEKPBSA-N 1 2 461.632 3.259 20 30 JGEDLO C=CCN(c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CC(C)(C)[NH+]1C[C@@H](C)O[C@H](C)C1)C1CC1 ZINC001301317206 1066115592 /nfs/dbraw/zinc/11/55/92/1066115592.db2.gz SPFUKFBUJVFWOR-RTBURBONSA-N 1 2 487.670 3.391 20 30 JGEDLO C[C@H](C(=O)NC1CC1)[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC(C)(C)C(F)(F)F)CC1 ZINC001301981304 1066288979 /nfs/dbraw/zinc/28/89/79/1066288979.db2.gz GSFVYOPBGOOMSG-MRXNPFEDSA-N 1 2 489.546 3.194 20 30 JGEDLO C=CCNC(=O)Cn1c(-c2ccccc2Br)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1 ZINC001301491345 1066315024 /nfs/dbraw/zinc/31/50/24/1066315024.db2.gz HGBKPHTUEOPEGZ-UHFFFAOYSA-N 1 2 496.413 3.034 20 30 JGEDLO C=CCO[C@H]1CCN(c2nnc(-c3ccc(Br)s3)n2C[C@H](C)[NH+]2CCOCC2)C1 ZINC001301542232 1066369776 /nfs/dbraw/zinc/36/97/76/1066369776.db2.gz LSVJBBQQPLUODL-HOTGVXAUSA-N 1 2 482.448 3.271 20 30 JGEDLO C=CCSCCn1c(-c2cccc(Br)c2)nnc1N(C)CC[NH+]1CCOCC1 ZINC001301597638 1066441422 /nfs/dbraw/zinc/44/14/22/1066441422.db2.gz VCRVCHVOHYPBHZ-UHFFFAOYSA-N 1 2 466.449 3.395 20 30 JGEDLO C=CCSCCn1c(-c2ccccc2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC001301603871 1066449165 /nfs/dbraw/zinc/44/91/65/1066449165.db2.gz HXDKFGJNEVQXDI-NRFANRHFSA-N 1 2 468.671 3.387 20 30 JGEDLO CSCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+]([C@@H](C)C(=O)NC2CCCC2)CC1 ZINC001302803537 1067392329 /nfs/dbraw/zinc/39/23/29/1067392329.db2.gz USVCAQCHZGQGSK-IBGZPJMESA-N 1 2 481.670 3.139 20 30 JGEDLO Cc1cccc([C@H](Cn2c(Cc3cccnc3)nnc2N(C)[C@@H](C)CC#N)[NH+]2CCOCC2)c1 ZINC001304442739 1067524322 /nfs/dbraw/zinc/52/43/22/1067524322.db2.gz MSNXGWGALWDRFQ-URXFXBBRSA-N 1 2 459.598 3.384 20 30 JGEDLO Cc1cccc(CCCn2c(C(=O)NC(C)C)nnc2N2CCO[C@@H](c3cccc(C#N)c3)C2)[nH+]1 ZINC001304483840 1067563028 /nfs/dbraw/zinc/56/30/28/1067563028.db2.gz XIOOLJULVCYLJU-HSZRJFAPSA-N 1 2 473.581 3.202 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc([C@H]2CCCO2)n1C[C@@]1([NH+]2CCOCC2)CCSC1 ZINC001303066795 1067601871 /nfs/dbraw/zinc/60/18/71/1067601871.db2.gz PUHUKLDEQKLHKL-OFNKIYASSA-N 1 2 462.664 3.104 20 30 JGEDLO CC(C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC001303073545 1067607962 /nfs/dbraw/zinc/60/79/62/1067607962.db2.gz QXRBPVSCAYWUEY-NRFANRHFSA-N 1 2 463.630 3.386 20 30 JGEDLO CC(C)CN(C)c1nnc(COc2ccc(C#N)cc2)n1Cc1ccc(N2CCOCC2)[nH+]c1 ZINC001303141792 1067680532 /nfs/dbraw/zinc/68/05/32/1067680532.db2.gz KDDUWCCSLQTBAF-UHFFFAOYSA-N 1 2 461.570 3.101 20 30 JGEDLO CC(C)N1CC[NH+]([C@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CCCOC(F)(F)F)C2)CC1 ZINC001303316640 1067843790 /nfs/dbraw/zinc/84/37/90/1067843790.db2.gz HJRHOJRZTVTQPC-NRFANRHFSA-N 1 2 491.562 3.348 20 30 JGEDLO CC(C)O[C@@]1(c2nnc(N(C)Cc3cccc(C#N)c3)n2Cc2ccc(N(C)C)[nH+]c2)CCOC1 ZINC001303481442 1068002568 /nfs/dbraw/zinc/00/25/68/1068002568.db2.gz KXMOPSALFRDMOE-SANMLTNESA-N 1 2 475.597 3.336 20 30 JGEDLO C[C@@H](CC#N)N(C)c1nnc([C@H]2C[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1ccc(N(C)C)[nH+]c1 ZINC001303642186 1068169555 /nfs/dbraw/zinc/16/95/55/1068169555.db2.gz HJEBBXOKNOCTJP-YTQUADARSA-N 1 2 468.606 3.296 20 30 JGEDLO C[C@H](CC#N)N(C)c1nnc(CNC(=O)c2cccs2)n1C[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC001303643280 1068171046 /nfs/dbraw/zinc/17/10/46/1068171046.db2.gz RSUGIYIGSFSCPO-TZIWHRDSSA-N 1 2 493.637 3.081 20 30 JGEDLO C[C@H](CC#N)N(C)c1nnc(COc2ccc(C#N)cc2)n1Cc1ccc(N2CCO[C@@H](C)C2)[nH+]c1 ZINC001305123207 1068207366 /nfs/dbraw/zinc/20/73/66/1068207366.db2.gz UBNAACVUWXBARW-UXHICEINSA-N 1 2 486.580 3.136 20 30 JGEDLO CC[C@H](C)c1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@@H]1CCCCS1(=O)=O ZINC001305508211 1068745799 /nfs/dbraw/zinc/74/57/99/1068745799.db2.gz FKLJTYLYPCVNGJ-REWPJTCUSA-N 1 2 484.670 3.343 20 30 JGEDLO CC[C@H](C)c1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@@H]1CCCCS1(=O)=O ZINC001305508211 1068745805 /nfs/dbraw/zinc/74/58/05/1068745805.db2.gz FKLJTYLYPCVNGJ-REWPJTCUSA-N 1 2 484.670 3.343 20 30 JGEDLO CC[C@@H](C)c1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1CC1(S(C)(=O)=O)CCC1 ZINC001305510203 1068749692 /nfs/dbraw/zinc/74/96/92/1068749692.db2.gz OALKQHUCEHKJEY-HXUWFJFHSA-N 1 2 484.670 3.343 20 30 JGEDLO CC[C@@H](C)c1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1CC1(S(C)(=O)=O)CCC1 ZINC001305510203 1068749697 /nfs/dbraw/zinc/74/96/97/1068749697.db2.gz OALKQHUCEHKJEY-HXUWFJFHSA-N 1 2 484.670 3.343 20 30 JGEDLO CCC(CC)NC(=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1Cc1cc[nH+]c(N2CCCCC2)c1 ZINC001305753940 1069203486 /nfs/dbraw/zinc/20/34/86/1069203486.db2.gz AZHRXDFEEQIGSN-XMMPIXPASA-N 1 2 468.581 3.072 20 30 JGEDLO CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)[N@@H+](C)C[C@@H]2C)cc1 ZINC001164637738 719236425 /nfs/dbraw/zinc/23/64/25/719236425.db2.gz MSSJKLOTXFWJSW-HKARXFIJSA-N 1 2 492.605 3.156 20 30 JGEDLO CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC001164637738 719236431 /nfs/dbraw/zinc/23/64/31/719236431.db2.gz MSSJKLOTXFWJSW-HKARXFIJSA-N 1 2 492.605 3.156 20 30 JGEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1cnc(Cl)nc1Oc1ccc(C#N)cc1 ZINC001164704399 719878264 /nfs/dbraw/zinc/87/82/64/719878264.db2.gz WNYDRUQUQMQMMC-GAJHUEQPSA-N 1 2 471.945 3.027 20 30 JGEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1cnc(Cl)nc1Oc1ccc(C#N)cc1 ZINC001164704411 719878400 /nfs/dbraw/zinc/87/84/00/719878400.db2.gz WNYDRUQUQMQMMC-UZUQRXQVSA-N 1 2 471.945 3.027 20 30 JGEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCc2c([nH+]cn2C(C)C)[C@@H]1CNC(C)=O ZINC001164722798 720315005 /nfs/dbraw/zinc/31/50/05/720315005.db2.gz LUFLYWZHOIBKMB-KRWDZBQOSA-N 1 2 494.930 3.346 20 30 JGEDLO COc1cc(C(F)(F)N2CCc3c([nH+]cn3C(C)C)[C@H]2CNC(C)=O)c(C#N)c(Cl)n1 ZINC001164722855 720315208 /nfs/dbraw/zinc/31/52/08/720315208.db2.gz MHSCDTARVLUNJJ-MRXNPFEDSA-N 1 2 452.893 3.177 20 30 JGEDLO Cc1ccc2nc(N3Cc4ncn(C)c4[C@@H](COCC[NH+]4CCOCC4)C3)c(C#N)c(Cl)c2c1 ZINC001164831043 720484158 /nfs/dbraw/zinc/48/41/58/720484158.db2.gz DWYYKFNWUMTXPP-GOSISDBHSA-N 1 2 481.000 3.254 20 30 JGEDLO C=C(Br)Cn1c(-c2ccccc2OC)nnc1N1CC[NH+](Cc2cc(C)no2)CC1 ZINC001300837321 1065573236 /nfs/dbraw/zinc/57/32/36/1065573236.db2.gz LQQMKAYVCLNRLL-UHFFFAOYSA-N 1 2 473.375 3.481 20 30 JGEDLO C=C(C)Cn1c(-c2ccc(Cl)cc2)nnc1N1CC[NH+](C[C@H]2CN(C(C)C)CCO2)CC1 ZINC001300936965 1065738758 /nfs/dbraw/zinc/73/87/58/1065738758.db2.gz CVSBTVZOCJASOU-QFIPXVFZSA-N 1 2 459.038 3.406 20 30 JGEDLO C=C(C)Cn1c(-c2ccc(CC)cc2)nnc1N1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC001300937276 1065739117 /nfs/dbraw/zinc/73/91/17/1065739117.db2.gz NEUPEOUGUUTVEN-XMMPIXPASA-N 1 2 452.647 3.315 20 30 JGEDLO C=CC1CCN(c2nnc([C@H](C)Oc3ccc(OCC)cc3)n2CC[NH+]2CCN(C(C)=O)CC2)CC1 ZINC001301106960 1065953865 /nfs/dbraw/zinc/95/38/65/1065953865.db2.gz YYZXVGGHJGTRQP-NRFANRHFSA-N 1 2 496.656 3.383 20 30 JGEDLO C=CCC(C)(C)Cn1c(-c2cccnc2)nnc1N1CC[NH+](C[C@H]2CN(C(C)C)CCO2)CC1 ZINC001301145945 1065982858 /nfs/dbraw/zinc/98/28/58/1065982858.db2.gz MXWAQNAYSOOSFB-QHCPKHFHSA-N 1 2 467.662 3.174 20 30 JGEDLO C=CCCCCn1c(C(=O)Nc2ccccn2)nnc1N1CC[NH+](Cc2cnc(C)s2)CC1 ZINC001301174716 1066007852 /nfs/dbraw/zinc/00/78/52/1066007852.db2.gz UHDFOWSCYCKKFL-UHFFFAOYSA-N 1 2 466.615 3.369 20 30 JGEDLO C=CCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+]([C@@H](C)C(=O)NC2CCCC2)CC1 ZINC001301208490 1066032490 /nfs/dbraw/zinc/03/24/90/1066032490.db2.gz YADHDDJZEBBTNK-FQEVSTJZSA-N 1 2 461.614 3.352 20 30 JGEDLO C=CCN(Cc1ccccc1)c1nnc(Cc2ccsc2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001301350352 1066140572 /nfs/dbraw/zinc/14/05/72/1066140572.db2.gz ZSJXKHITTGVLGL-UHFFFAOYSA-N 1 2 464.639 3.287 20 30 JGEDLO C=CCN(Cc1ccccc1F)c1nnc(Cc2ccncc2)n1C[C@@H](C)[NH+]1CCOCC1 ZINC001301355457 1066144223 /nfs/dbraw/zinc/14/42/23/1066144223.db2.gz WJHZOJFQHCLEHP-HXUWFJFHSA-N 1 2 450.562 3.316 20 30 JGEDLO C=CCN(CC=C)c1nnc(-c2ccc(Cl)nc2)n1Cc1ccc(N2CCOCC2)[nH+]c1 ZINC001301379141 1066171905 /nfs/dbraw/zinc/17/19/05/1066171905.db2.gz BMENCDLCUKZIFE-UHFFFAOYSA-N 1 2 451.962 3.452 20 30 JGEDLO C=CCN(CC=C)c1nnc(Cc2csc(C)n2)n1Cc1ccc(N2CCOCC2)[nH+]c1 ZINC001301394705 1066176791 /nfs/dbraw/zinc/17/67/91/1066176791.db2.gz RIEXOUSHHMSEMY-UHFFFAOYSA-N 1 2 451.600 3.092 20 30 JGEDLO C=CCn1c(-c2cc3c(s2)CCCCC3)nnc1N1CC[NH+](CC(=O)N(CC)CC)CC1 ZINC001301436033 1066236545 /nfs/dbraw/zinc/23/65/45/1066236545.db2.gz IEZQXFZGPSYGQT-UHFFFAOYSA-N 1 2 456.660 3.452 20 30 JGEDLO COCCO[C@H](C)c1nnc(N2CCC(C)(C#N)CC2)n1C[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC001302012161 1066356308 /nfs/dbraw/zinc/35/63/08/1066356308.db2.gz MWNIUCLXHXBFKE-FYYLOGMGSA-N 1 2 482.629 3.206 20 30 JGEDLO C=CCO[C@H]1CCN(c2nnc([C@@H](C)Oc3ccc(F)cc3)n2CC(C)(C)[NH+]2CCOCC2)C1 ZINC001301538333 1066366221 /nfs/dbraw/zinc/36/62/21/1066366221.db2.gz HCXCJVQLQWLDDF-KNQAVFIVSA-N 1 2 473.593 3.449 20 30 JGEDLO C=CCS(=O)(=O)CCn1c([C@@H](CC)c2ccccc2)nnc1N1CC[N@@H+]2CCCC[C@H]2C1 ZINC001301568821 1066395329 /nfs/dbraw/zinc/39/53/29/1066395329.db2.gz KMCZQKRGIGXSNI-VXKWHMMOSA-N 1 2 457.644 3.095 20 30 JGEDLO C=CCS(=O)(=O)CCn1c([C@@H](CC)c2ccccc2)nnc1N1CC[N@H+]2CCCC[C@H]2C1 ZINC001301568821 1066395340 /nfs/dbraw/zinc/39/53/40/1066395340.db2.gz KMCZQKRGIGXSNI-VXKWHMMOSA-N 1 2 457.644 3.095 20 30 JGEDLO C=CCSCCn1c(C(=O)N2CCCC2)nnc1N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC001301596435 1066438938 /nfs/dbraw/zinc/43/89/38/1066438938.db2.gz OXOHSQQZSNAJDP-UHFFFAOYSA-N 1 2 475.062 3.409 20 30 JGEDLO C=CCSCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC001301601225 1066445311 /nfs/dbraw/zinc/44/53/11/1066445311.db2.gz ONRHGRQRZLFQQO-NRFANRHFSA-N 1 2 493.681 3.259 20 30 JGEDLO C=CCSCCn1c(-c2ccc(OC)cc2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001301602000 1066446087 /nfs/dbraw/zinc/44/60/87/1066446087.db2.gz LAXTZPWNRCYHKZ-FQEVSTJZSA-N 1 2 484.670 3.006 20 30 JGEDLO C=CCSCCn1c(-c2ccccc2OC)nnc1N1CC[C@@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001301603700 1066448538 /nfs/dbraw/zinc/44/85/38/1066448538.db2.gz DVHZGXHPZNLFCJ-OAQYLSRUSA-N 1 2 470.687 3.478 20 30 JGEDLO CC(=O)N1CC[NH+](CCn2c(-c3cc4c(s3)CCCCC4)nnc2N(C)C[C@H](C)C#N)CC1 ZINC001301762779 1066702136 /nfs/dbraw/zinc/70/21/36/1066702136.db2.gz BMGXZHDKVWZARY-GOSISDBHSA-N 1 2 469.659 3.035 20 30 JGEDLO COC[C@@H]1CCO[C@@H]1c1nnc(N(C)C[C@H](C)C#N)n1C[C@H](c1c(F)cccc1F)[NH+](C)C ZINC001302242151 1066769051 /nfs/dbraw/zinc/76/90/51/1066769051.db2.gz GGMHUUGASIQDFW-ZEVBXJOLSA-N 1 2 462.545 3.179 20 30 JGEDLO COC[C@@H]1CCO[C@@H]1c1nnc(N(C)C[C@@H](C)C#N)n1C[C@@H]1C[C@H](F)C[N@@H+]1Cc1cccs1 ZINC001302248880 1066782074 /nfs/dbraw/zinc/78/20/74/1066782074.db2.gz XUIYSLJWJRSJGI-JLCRNFDHSA-N 1 2 476.622 3.272 20 30 JGEDLO COC[C@@H]1CCO[C@@H]1c1nnc(N(C)C[C@@H](C)C#N)n1C[C@@H]1C[C@H](F)C[N@H+]1Cc1cccs1 ZINC001302248880 1066782078 /nfs/dbraw/zinc/78/20/78/1066782078.db2.gz XUIYSLJWJRSJGI-JLCRNFDHSA-N 1 2 476.622 3.272 20 30 JGEDLO Cc1cccc([C@H](Cn2c([C@H]3CCCCO3)nnc2N(C)C[C@H](C)C#N)[NH+]2CCOCC2)c1 ZINC001304443012 1067525059 /nfs/dbraw/zinc/52/50/59/1067525059.db2.gz OQZUDNVHVYWSPG-AKIFATBCSA-N 1 2 452.603 3.498 20 30 JGEDLO Cc1nc(N2CCOCC2)sc1-c1nnc(N(C)C[C@@H](C)C#N)n1CCCc1cccc(C)[nH+]1 ZINC001304482180 1067561540 /nfs/dbraw/zinc/56/15/40/1067561540.db2.gz LQFSTKMAHXJKBF-KRWDZBQOSA-N 1 2 480.642 3.479 20 30 JGEDLO Cc1nc(Cc2nnc(N(C)[C@H](C)CC#N)n2C[C@H](c2ccccc2)[NH+]2CCOCC2)cs1 ZINC001304650134 1067717852 /nfs/dbraw/zinc/71/78/52/1067717852.db2.gz GSOJAJUWMABOMW-XMSQKQJNSA-N 1 2 465.627 3.446 20 30 JGEDLO Cc1nc(Cc2nnc(N(C)[C@H](C)CC#N)n2C[C@@H](c2ccccc2)[NH+]2CCOCC2)cs1 ZINC001304650131 1067717899 /nfs/dbraw/zinc/71/78/99/1067717899.db2.gz GSOJAJUWMABOMW-GCJKJVERSA-N 1 2 465.627 3.446 20 30 JGEDLO CC(C)CSCCCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC001303242709 1067771183 /nfs/dbraw/zinc/77/11/83/1067771183.db2.gz ZJRVWGZVNJVAFU-UHFFFAOYSA-N 1 2 495.697 3.340 20 30 JGEDLO Cc1nc(N2CCN(c3nnc(-c4ccc(C#N)cc4)n3CCCCOC(C)C)CC2)cc[nH+]1 ZINC001304701761 1067773057 /nfs/dbraw/zinc/77/30/57/1067773057.db2.gz KWYKKOYCEJYWEY-UHFFFAOYSA-N 1 2 460.586 3.447 20 30 JGEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1cnc(Cl)nc1Oc1ccccc1C#N ZINC001164704273 719878373 /nfs/dbraw/zinc/87/83/73/719878373.db2.gz UVQPOVXOFMKEBX-HXOBKFHXSA-N 1 2 471.945 3.027 20 30 JGEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc3cc(F)ccc3c(Cl)c1C#N)C2 ZINC001164833226 720483766 /nfs/dbraw/zinc/48/37/66/720483766.db2.gz NVRBPWXULAIJKY-MRXNPFEDSA-N 1 2 484.963 3.085 20 30 JGEDLO N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1CCCn2c(=O)cc(Cn3cc[nH+]c3)nc2C1 ZINC001164858672 720895588 /nfs/dbraw/zinc/89/55/88/720895588.db2.gz NCNNAZIUQAAZGU-UHFFFAOYSA-N 1 2 466.279 3.017 20 30 JGEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCCn2c(C[N@H+](C)C(C)C)nnc2C1 ZINC001165010011 721707729 /nfs/dbraw/zinc/70/77/29/721707729.db2.gz XSBIQNVNPFCLLE-UHFFFAOYSA-N 1 2 481.935 3.170 20 30 JGEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCCn2c(C[N@@H+](C)C(C)C)nnc2C1 ZINC001165010011 721707736 /nfs/dbraw/zinc/70/77/36/721707736.db2.gz XSBIQNVNPFCLLE-UHFFFAOYSA-N 1 2 481.935 3.170 20 30 JGEDLO Cc1cnc(N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c(C#C[Si](C)(C)C)c1 ZINC001164917097 721791204 /nfs/dbraw/zinc/79/12/04/721791204.db2.gz WUPSSFHEHNQHSQ-RUZDIDTESA-N 1 2 450.659 3.122 20 30 JGEDLO Cc1cnc(N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c(C#C[Si](C)(C)C)c1 ZINC001164917097 721791205 /nfs/dbraw/zinc/79/12/05/721791205.db2.gz WUPSSFHEHNQHSQ-RUZDIDTESA-N 1 2 450.659 3.122 20 30 JGEDLO CN(CCCn1c(-c2cccc(C#N)c2)nnc1N1CCN(c2cccc[nH+]2)CC1)CC(F)(F)F ZINC001298667071 1064447204 /nfs/dbraw/zinc/44/72/04/1064447204.db2.gz VTVZSIORKXZIFV-UHFFFAOYSA-N 1 2 484.530 3.423 20 30 JGEDLO C#C[C@]1(C)CCCN1c1nnc(C2CCN(C(=O)OC(C)(C)C)CC2)n1CC[N@H+]1CCOC[C@H]1C ZINC001300802414 1065533999 /nfs/dbraw/zinc/53/39/99/1065533999.db2.gz PCUVMNWYAYMSMQ-FQRUVTKNSA-N 1 2 486.661 3.105 20 30 JGEDLO C#C[C@]1(C)CCCN1c1nnc(C2CCN(C(=O)OC(C)(C)C)CC2)n1CC[N@@H+]1CCOC[C@H]1C ZINC001300802414 1065534005 /nfs/dbraw/zinc/53/40/05/1065534005.db2.gz PCUVMNWYAYMSMQ-FQRUVTKNSA-N 1 2 486.661 3.105 20 30 JGEDLO C=C(Br)Cn1c([C@H](C)OCCOC)nnc1N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC001300830817 1065563064 /nfs/dbraw/zinc/56/30/64/1065563064.db2.gz LUMZYKVMIXLZHU-KRWDZBQOSA-N 1 2 482.398 3.372 20 30 JGEDLO C=C(C)[C@@H]1OCC[C@@H]1Cn1c(CC(C)(C)C)nnc1N1CC[NH+](C[C@H]2CN(C(C)C)CCO2)CC1 ZINC001300883951 1065671512 /nfs/dbraw/zinc/67/15/12/1065671512.db2.gz GICGGDPMZQLDNV-CUYJMHBOSA-N 1 2 488.721 3.079 20 30 JGEDLO C=C(C)COCCn1c(-c2ccc(OC)cc2)nnc1N1CC[C@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001300980738 1065791506 /nfs/dbraw/zinc/79/15/06/1065791506.db2.gz MKPGLRYWRRSZIT-QHCPKHFHSA-N 1 2 468.646 3.151 20 30 JGEDLO C=C(Cl)Cn1c([C@H]2CCCOC2)nnc1N(C)C[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC001301040947 1065884167 /nfs/dbraw/zinc/88/41/67/1065884167.db2.gz ILWYBFVQZOTSAJ-ROUUACIJSA-N 1 2 452.024 3.496 20 30 JGEDLO C=C(Cl)Cn1c(Cc2c(F)cccc2F)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001301044002 1065889446 /nfs/dbraw/zinc/88/94/46/1065889446.db2.gz BCERNZRWBZGLDV-KRWDZBQOSA-N 1 2 478.975 3.033 20 30 JGEDLO C=C(Cl)Cn1c(CCc2ccccc2)nnc1N1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC001301049814 1065897996 /nfs/dbraw/zinc/89/79/96/1065897996.db2.gz DNRZDZOUPJHLFU-HSZRJFAPSA-N 1 2 473.065 3.047 20 30 JGEDLO C=CC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H](c2ccco2)[NH+](CC)CC)CC1 ZINC001301124421 1065965560 /nfs/dbraw/zinc/96/55/60/1065965560.db2.gz IABNCGKKCKZEBF-VQTJNVASSA-N 1 2 461.632 3.259 20 30 JGEDLO C=CCC(C)(C)Cn1c(-c2cccnc2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001301146146 1065983160 /nfs/dbraw/zinc/98/31/60/1065983160.db2.gz TYFRMKNPYAOFRX-HXUWFJFHSA-N 1 2 451.619 3.075 20 30 JGEDLO C=CCCCn1c(Cc2ccsc2)nnc1N1CC[NH+](C[C@H]2CN(C(C)C)CCO2)CC1 ZINC001301227901 1066046961 /nfs/dbraw/zinc/04/69/61/1066046961.db2.gz XDRUOHLASZZCJN-QFIPXVFZSA-N 1 2 458.676 3.128 20 30 JGEDLO C=CCN(C)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1Cc1cc[nH+]c(N2CCCCC2)c1 ZINC001301278647 1066089044 /nfs/dbraw/zinc/08/90/44/1066089044.db2.gz OELQBXKTMMVVRA-UHFFFAOYSA-N 1 2 466.611 3.404 20 30 JGEDLO C=CCN(C)c1nnc(CNC(=O)c2cccs2)n1Cc1cc[nH+]c(N2CCCCC2)c1 ZINC001301304575 1066108571 /nfs/dbraw/zinc/10/85/71/1066108571.db2.gz DWLRYPKJQZDCTA-UHFFFAOYSA-N 1 2 451.600 3.325 20 30 JGEDLO C=CCN(c1nnc(C(=O)NCc2ccc(Cl)cc2)n1CC[N@H+]1CCOCC1(C)C)C1CC1 ZINC001301312485 1066113359 /nfs/dbraw/zinc/11/33/59/1066113359.db2.gz DDNPJAGVQDFGSY-UHFFFAOYSA-N 1 2 473.021 3.127 20 30 JGEDLO C=CCN(c1nnc(C(=O)NCc2ccc(Cl)cc2)n1CC[N@@H+]1CCOCC1(C)C)C1CC1 ZINC001301312485 1066113364 /nfs/dbraw/zinc/11/33/64/1066113364.db2.gz DDNPJAGVQDFGSY-UHFFFAOYSA-N 1 2 473.021 3.127 20 30 JGEDLO C=CCN(CC=C)c1nnc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1C[C@@H](C)[NH+]1CCOCC1 ZINC001301391728 1066176078 /nfs/dbraw/zinc/17/60/78/1066176078.db2.gz XPYCJGZCDATHJL-RTWAWAEBSA-N 1 2 474.650 3.292 20 30 JGEDLO C=CCN(CCOC)c1nnc(-c2ccccc2F)n1Cc1ccc(N2CCOCC2)[nH+]c1 ZINC001301420955 1066213675 /nfs/dbraw/zinc/21/36/75/1066213675.db2.gz LYZWZJWHACXEDV-UHFFFAOYSA-N 1 2 452.534 3.003 20 30 JGEDLO C=CCO[C@@H]1CCN(c2nnc([C@@H](C)Oc3ccccc3F)n2CC(C)(C)[NH+]2CCOCC2)C1 ZINC001301537516 1066365859 /nfs/dbraw/zinc/36/58/59/1066365859.db2.gz BHBWJHFZNXUUBS-WOJBJXKFSA-N 1 2 473.593 3.449 20 30 JGEDLO C=CCS(=O)(=O)CCn1c(-c2cc3ccccc3o2)nnc1N1CC[NH+](C(C)(C)C)CC1 ZINC001301575498 1066402172 /nfs/dbraw/zinc/40/21/72/1066402172.db2.gz HQFZOGNIOMCNMJ-UHFFFAOYSA-N 1 2 457.600 3.213 20 30 JGEDLO C=CCS(=O)(=O)CCn1c(-c2ccc(Cl)cc2F)nnc1N1CCN(c2cccc[nH+]2)CC1 ZINC001301578205 1066410240 /nfs/dbraw/zinc/41/02/40/1066410240.db2.gz ZNXWDRSGYDIUCG-UHFFFAOYSA-N 1 2 490.992 3.060 20 30 JGEDLO C=CCSCCn1c(-c2ccccc2OC)nnc1N1CC[C@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001301603698 1066448460 /nfs/dbraw/zinc/44/84/60/1066448460.db2.gz DVHZGXHPZNLFCJ-NRFANRHFSA-N 1 2 470.687 3.478 20 30 JGEDLO C=CCSCCn1c(-c2ccccc2OC)nnc1N1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC001301604564 1066449947 /nfs/dbraw/zinc/44/99/47/1066449947.db2.gz VGVISDUKLDEKOX-NRFANRHFSA-N 1 2 498.697 3.396 20 30 JGEDLO COC[C@@H]1CCO[C@@H]1c1nnc(N(C)[C@@H](C)CC#N)n1Cc1cc[nH+]c(N2CCCCC2)c1 ZINC001302245549 1066775137 /nfs/dbraw/zinc/77/51/37/1066775137.db2.gz XLCLTDVBLZAXNT-VCOUNFBDSA-N 1 2 453.591 3.174 20 30 JGEDLO COC[C@@H]1CCO[C@@H]1c1nnc(N2CCC(C#N)CC2)n1C[C@@H](c1c(F)cccc1F)[NH+](C)C ZINC001302273503 1066833912 /nfs/dbraw/zinc/83/39/12/1066833912.db2.gz XZVRAOPMEGYHHF-XJABCFGWSA-N 1 2 474.556 3.323 20 30 JGEDLO Cc1ccc(C)c(OCc2nnc(N(C)C[C@@H](C)C#N)n2C[C@@]2([NH+]3CCOCC3)CCSC2)c1 ZINC001304284308 1067325824 /nfs/dbraw/zinc/32/58/24/1067325824.db2.gz QSWSLERKECZUJQ-CPJSRVTESA-N 1 2 484.670 3.278 20 30 JGEDLO Cc1ccc(C)c(OCc2nnc(N(C)C[C@@H](C)C#N)n2C[C@]2([NH+]3CCOCC3)CCSC2)c1 ZINC001304284309 1067325899 /nfs/dbraw/zinc/32/58/99/1067325899.db2.gz QSWSLERKECZUJQ-NBGIEHNGSA-N 1 2 484.670 3.278 20 30 JGEDLO CSCCCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC001302743293 1067352945 /nfs/dbraw/zinc/35/29/45/1067352945.db2.gz ATINFKRZCIFXGT-UHFFFAOYSA-N 1 2 481.670 3.094 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H](C)[N@@H+]1CCc2ccccc2C1 ZINC001303067002 1067601894 /nfs/dbraw/zinc/60/18/94/1067601894.db2.gz XDWWOJVCMRYFKU-URXFXBBRSA-N 1 2 498.697 3.393 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H](C)[N@H+]1CCc2ccccc2C1 ZINC001303067002 1067601897 /nfs/dbraw/zinc/60/18/97/1067601897.db2.gz XDWWOJVCMRYFKU-URXFXBBRSA-N 1 2 498.697 3.393 20 30 JGEDLO C[C@@H](CC(N)=O)N(C)c1nnc(-c2cccc(C#N)c2)n1Cc1ccc(N2CCC(C)CC2)[nH+]c1 ZINC001305067394 1068140263 /nfs/dbraw/zinc/14/02/63/1068140263.db2.gz SPHQHDPFCVJQKA-IBGZPJMESA-N 1 2 472.597 3.196 20 30 JGEDLO C[C@H](CC#N)N(C)c1nnc(-c2cc(Br)cn2C)n1Cc1ccc[nH+]c1N1CCOCC1 ZINC001303627237 1068156663 /nfs/dbraw/zinc/15/66/63/1068156663.db2.gz GVIFLJGKTVKYQK-MRXNPFEDSA-N 1 2 499.417 3.064 20 30 JGEDLO C[C@H](CC#N)N(C)c1nnc(COc2ccc(C#N)cc2)n1Cc1ccc(N2CCO[C@H](C)C2)[nH+]c1 ZINC001305123210 1068207342 /nfs/dbraw/zinc/20/73/42/1068207342.db2.gz UBNAACVUWXBARW-WOJBJXKFSA-N 1 2 486.580 3.136 20 30 JGEDLO C[C@H](Oc1ccc(F)cc1)c1nnc(N2CCC(C)(C#N)CC2)n1CC[N@@H+]1CCOC[C@H]1C ZINC001303895981 1068534332 /nfs/dbraw/zinc/53/43/32/1068534332.db2.gz VPQUAFWILZDLFF-MOPGFXCFSA-N 1 2 456.566 3.408 20 30 JGEDLO C[C@H](Oc1ccc(F)cc1)c1nnc(N2CCC(C)(C#N)CC2)n1CC[N@H+]1CCOC[C@H]1C ZINC001303895981 1068534341 /nfs/dbraw/zinc/53/43/41/1068534341.db2.gz VPQUAFWILZDLFF-MOPGFXCFSA-N 1 2 456.566 3.408 20 30 JGEDLO CC[C@@H](C)c1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@H]1CCCCS1(=O)=O ZINC001305508208 1068745853 /nfs/dbraw/zinc/74/58/53/1068745853.db2.gz FKLJTYLYPCVNGJ-NFBKMPQASA-N 1 2 484.670 3.343 20 30 JGEDLO CC[C@@H](C)c1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@H]1CCCCS1(=O)=O ZINC001305508208 1068745857 /nfs/dbraw/zinc/74/58/57/1068745857.db2.gz FKLJTYLYPCVNGJ-NFBKMPQASA-N 1 2 484.670 3.343 20 30 JGEDLO CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)[N@@H+](C)C[C@@H]2C)cc1 ZINC001164637754 719236709 /nfs/dbraw/zinc/23/67/09/719236709.db2.gz MSSJKLOTXFWJSW-SAHWJRBASA-N 1 2 492.605 3.156 20 30 JGEDLO CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC001164637754 719236717 /nfs/dbraw/zinc/23/67/17/719236717.db2.gz MSSJKLOTXFWJSW-SAHWJRBASA-N 1 2 492.605 3.156 20 30 JGEDLO CCc1nc(C#N)c(C#N)nc1N1CCC2(CC1)c1ncc(-c3ccccc3)n1CC[N@H+]2CC ZINC001164663472 719355299 /nfs/dbraw/zinc/35/52/99/719355299.db2.gz GHTXLHKFYKACAF-UHFFFAOYSA-N 1 2 452.566 3.477 20 30 JGEDLO CCc1nc(C#N)c(C#N)nc1N1CCC2(CC1)c1ncc(-c3ccccc3)n1CC[N@@H+]2CC ZINC001164663472 719355302 /nfs/dbraw/zinc/35/53/02/719355302.db2.gz GHTXLHKFYKACAF-UHFFFAOYSA-N 1 2 452.566 3.477 20 30 JGEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCc2onc(Cn3cc[nH+]c3)c2C1 ZINC001164676420 719563889 /nfs/dbraw/zinc/56/38/89/719563889.db2.gz AVGUFHNLHUIGCV-UHFFFAOYSA-N 1 2 462.844 3.124 20 30 JGEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4c(C#N)cnc5cnc(Cl)cc54)CC3)C2=O)cs1 ZINC001164824806 720361029 /nfs/dbraw/zinc/36/10/29/720361029.db2.gz MKRVCZGFPCIHLB-UHFFFAOYSA-N 1 2 482.013 3.233 20 30 JGEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4c(C#N)cnc5cnc(Cl)cc54)CC3)C2=O)cs1 ZINC001164824806 720361034 /nfs/dbraw/zinc/36/10/34/720361034.db2.gz MKRVCZGFPCIHLB-UHFFFAOYSA-N 1 2 482.013 3.233 20 30 JGEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(-c5ccncc5)ccc4C#N)CC3)C2=O)cs1 ZINC001164819734 720378286 /nfs/dbraw/zinc/37/82/86/720378286.db2.gz HRDOHPCDNWACIY-UHFFFAOYSA-N 1 2 473.606 3.093 20 30 JGEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(-c5ccncc5)ccc4C#N)CC3)C2=O)cs1 ZINC001164819734 720378293 /nfs/dbraw/zinc/37/82/93/720378293.db2.gz HRDOHPCDNWACIY-UHFFFAOYSA-N 1 2 473.606 3.093 20 30 JGEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCC2(CC1)c1ncc(C)n1CC[N@H+]2C ZINC001164918345 721817184 /nfs/dbraw/zinc/81/71/84/721817184.db2.gz OXDXQEDPEHLLER-UHFFFAOYSA-N 1 2 478.931 3.274 20 30 JGEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCC2(CC1)c1ncc(C)n1CC[N@@H+]2C ZINC001164918345 721817186 /nfs/dbraw/zinc/81/71/86/721817186.db2.gz OXDXQEDPEHLLER-UHFFFAOYSA-N 1 2 478.931 3.274 20 30 JGEDLO CN(CC[NH+]1CCOCC1)c1nnc(-c2cccc(C#N)c2)n1CCCOC1CCCCC1 ZINC001298737416 1064552192 /nfs/dbraw/zinc/55/21/92/1064552192.db2.gz TZMMTAFXKRITHG-UHFFFAOYSA-N 1 2 452.603 3.325 20 30 JGEDLO C=C(Br)Cn1c(-c2cc(C)nc3ccccc32)nnc1N(C)CC[NH+]1CCOCC1 ZINC001300829942 1065560697 /nfs/dbraw/zinc/56/06/97/1065560697.db2.gz MXQKJMNVNHUKJW-UHFFFAOYSA-N 1 2 471.403 3.479 20 30 JGEDLO C=C(Br)Cn1c(COCC)nnc1N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001300862150 1065620522 /nfs/dbraw/zinc/62/05/22/1065620522.db2.gz RWAJLMXBLJNYAN-UHFFFAOYSA-N 1 2 464.412 3.272 20 30 JGEDLO C=C(C)CN(CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H](C)[N@@H+]1CCc2ccccc2C1 ZINC001300914396 1065714100 /nfs/dbraw/zinc/71/41/00/1065714100.db2.gz CVXGOAIPBXPYFN-DENIHFKCSA-N 1 2 457.644 3.029 20 30 JGEDLO C=C(C)CN(CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H](C)[N@H+]1CCc2ccccc2C1 ZINC001300914396 1065714113 /nfs/dbraw/zinc/71/41/13/1065714113.db2.gz CVXGOAIPBXPYFN-DENIHFKCSA-N 1 2 457.644 3.029 20 30 JGEDLO C=C(C)Cn1c(-c2ccccc2Br)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001300945175 1065748411 /nfs/dbraw/zinc/74/84/11/1065748411.db2.gz VZRVWEFYFUJTAB-GOSISDBHSA-N 1 2 487.446 3.417 20 30 JGEDLO C=C(C)Cn1c([C@H]2C[C@@H](NC(=O)OC(C)(C)C)C2)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001300970302 1065779616 /nfs/dbraw/zinc/77/96/16/1065779616.db2.gz OFTZURNXIGICKW-KDURUIRLSA-N 1 2 468.606 3.050 20 30 JGEDLO C=C(Cl)Cn1c(COc2ccc(OC)cc2)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001301056606 1065907540 /nfs/dbraw/zinc/90/75/40/1065907540.db2.gz FWFMTJBHQUEWGO-UHFFFAOYSA-N 1 2 455.950 3.043 20 30 JGEDLO C=CCCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001301177107 1066009526 /nfs/dbraw/zinc/00/95/26/1066009526.db2.gz SITDCDKNHZFQHK-NRFANRHFSA-N 1 2 461.614 3.306 20 30 JGEDLO C=CCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001301207089 1066031008 /nfs/dbraw/zinc/03/10/08/1066031008.db2.gz PXBXQHBOQNGUTF-UHFFFAOYSA-N 1 2 479.585 3.362 20 30 JGEDLO C=CCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+]([C@H](C)C(=O)NC2CCCC2)CC1 ZINC001301208491 1066032407 /nfs/dbraw/zinc/03/24/07/1066032407.db2.gz YADHDDJZEBBTNK-HXUWFJFHSA-N 1 2 461.614 3.352 20 30 JGEDLO C=CCCCn1c(Cc2ccsc2)nnc1N1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC001301227899 1066046812 /nfs/dbraw/zinc/04/68/12/1066046812.db2.gz XDRUOHLASZZCJN-JOCHJYFZSA-N 1 2 458.676 3.128 20 30 JGEDLO C=CCN(Cc1cccc(C#N)c1)c1nnc(Cc2ccccn2)n1C[C@@H](C)[NH+]1CCOCC1 ZINC001301342033 1066131722 /nfs/dbraw/zinc/13/17/22/1066131722.db2.gz RAWOSFJVQKOFJC-OAQYLSRUSA-N 1 2 457.582 3.049 20 30 JGEDLO CC(C)n1nc(-c2nnc(N(C)C[C@@H](C)C#N)n2Cc2ccc(N(C)C)[nH+]c2)c2ccccc2c1=O ZINC001301965728 1066270202 /nfs/dbraw/zinc/27/02/02/1066270202.db2.gz NGHFJYXNARKFJS-SFHVURJKSA-N 1 2 485.596 3.341 20 30 JGEDLO C=CCO[C@@H]1CCN(c2nnc([C@H](C)Oc3ccc(F)cc3)n2CC(C)(C)[NH+]2CCOCC2)C1 ZINC001301538335 1066366382 /nfs/dbraw/zinc/36/63/82/1066366382.db2.gz HCXCJVQLQWLDDF-SIKLNZKXSA-N 1 2 473.593 3.449 20 30 JGEDLO C=CCS(=O)(=O)CCn1c(-c2ccc3ccccc3n2)nnc1N1CC[NH+](C(C)(C)C)CC1 ZINC001301577974 1066410217 /nfs/dbraw/zinc/41/02/17/1066410217.db2.gz WAAKZMACXPDRAJ-UHFFFAOYSA-N 1 2 468.627 3.015 20 30 JGEDLO C=CCSCCn1c(-c2ccccc2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC001301603872 1066449097 /nfs/dbraw/zinc/44/90/97/1066449097.db2.gz HXDKFGJNEVQXDI-OAQYLSRUSA-N 1 2 468.671 3.387 20 30 JGEDLO CC(=O)N1CC[C@@H](CN(C)c2nnc(-c3cccc(C#N)c3)n2CCCc2cccc(C)[nH+]2)C1 ZINC001301656192 1066525413 /nfs/dbraw/zinc/52/54/13/1066525413.db2.gz YQKZLQHPNROIRV-QFIPXVFZSA-N 1 2 457.582 3.458 20 30 JGEDLO COCCN(CCC#N)c1nnc(-c2ccc(Cl)nc2)n1C[C@@H]1CCCn2cc(C)[nH+]c21 ZINC001301806094 1066758529 /nfs/dbraw/zinc/75/85/29/1066758529.db2.gz XOPCXBRURBWYAL-SFHVURJKSA-N 1 2 454.966 3.443 20 30 JGEDLO CC(C)=CCCn1c(COc2ccc(C#N)cc2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001302390374 1066970459 /nfs/dbraw/zinc/97/04/59/1066970459.db2.gz VJQGCDYIEWVXFZ-JOCHJYFZSA-N 1 2 491.640 3.218 20 30 JGEDLO CC(C)=CCCn1c(COc2ccc(C#N)cc2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001302390375 1066970603 /nfs/dbraw/zinc/97/06/03/1066970603.db2.gz VJQGCDYIEWVXFZ-QFIPXVFZSA-N 1 2 491.640 3.218 20 30 JGEDLO Cc1cccc(O[C@@H](C)c2nnc(N3CCC(C#N)CC3)n2CC[N@@H+]2CCOC[C@H]2C)c1C ZINC001304022852 1067067314 /nfs/dbraw/zinc/06/73/14/1067067314.db2.gz YQKRSFOYTAUDEW-CTNGQTDRSA-N 1 2 452.603 3.496 20 30 JGEDLO Cc1cccc(O[C@@H](C)c2nnc(N3CCC(C#N)CC3)n2CC[N@H+]2CCOC[C@H]2C)c1C ZINC001304022852 1067067331 /nfs/dbraw/zinc/06/73/31/1067067331.db2.gz YQKRSFOYTAUDEW-CTNGQTDRSA-N 1 2 452.603 3.496 20 30 JGEDLO CC(C)c1nc(CCn2c(-c3ccc(C#N)cc3)nnc2N(C)CC[NH+]2CCOCC2)cs1 ZINC001302544466 1067178197 /nfs/dbraw/zinc/17/81/97/1067178197.db2.gz CGKRJTWVLGSIAC-UHFFFAOYSA-N 1 2 465.627 3.408 20 30 JGEDLO Cc1ccc(C)c(OCc2nnc(N(C)[C@@H](C)CC#N)n2C[C@]2([NH+]3CCOCC3)CCSC2)c1 ZINC001304283570 1067324407 /nfs/dbraw/zinc/32/44/07/1067324407.db2.gz LQUWJYZMMAPXDK-SQJMNOBHSA-N 1 2 484.670 3.420 20 30 JGEDLO Cc1cccc(CCCn2c(-c3cccc(C#N)c3)nnc2N2CCN(C(=O)C(C)C)CC2)[nH+]1 ZINC001304481534 1067561367 /nfs/dbraw/zinc/56/13/67/1067561367.db2.gz FJBVKYKHXVOHJJ-UHFFFAOYSA-N 1 2 457.582 3.458 20 30 JGEDLO Cc1cn2c([nH+]1)[C@H](Cn1c(-c3ccc(C#N)cc3)nnc1N(C)CC(=O)NC(C)(C)C)CCC2 ZINC001304607636 1067674658 /nfs/dbraw/zinc/67/46/58/1067674658.db2.gz CIZTYFUIMFRGHL-FQEVSTJZSA-N 1 2 460.586 3.250 20 30 JGEDLO Cc1ncc(C[NH+]2CCN(c3nnc(-c4cccc(C#N)c4)n3CCNC(=O)C(C)(C)C)CC2)s1 ZINC001304699891 1067770142 /nfs/dbraw/zinc/77/01/42/1067770142.db2.gz LDACKSOTOZIMGB-UHFFFAOYSA-N 1 2 492.653 3.066 20 30 JGEDLO CC(C)O[C@]1(c2nnc(N(C)Cc3cccc(C#N)c3)n2Cc2ccc(N(C)C)[nH+]c2)CCOC1 ZINC001303481441 1068002313 /nfs/dbraw/zinc/00/23/13/1068002313.db2.gz KXMOPSALFRDMOE-AREMUKBSSA-N 1 2 475.597 3.336 20 30 JGEDLO CC(C)SCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001303573990 1068099897 /nfs/dbraw/zinc/09/98/97/1068099897.db2.gz JPFHWXFPAMDHAW-FQEVSTJZSA-N 1 2 481.670 3.091 20 30 JGEDLO CCC(C)(C)Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001305282214 1068484613 /nfs/dbraw/zinc/48/46/13/1068484613.db2.gz KBCIPAZHWJNZSG-FQEVSTJZSA-N 1 2 463.630 3.386 20 30 JGEDLO CC[C@@H](C)c1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@@H]1CCCCS1(=O)=O ZINC001305508210 1068745816 /nfs/dbraw/zinc/74/58/16/1068745816.db2.gz FKLJTYLYPCVNGJ-OFNKIYASSA-N 1 2 484.670 3.343 20 30 JGEDLO CC[C@@H](C)c1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@@H]1CCCCS1(=O)=O ZINC001305508210 1068745819 /nfs/dbraw/zinc/74/58/19/1068745819.db2.gz FKLJTYLYPCVNGJ-OFNKIYASSA-N 1 2 484.670 3.343 20 30 JGEDLO CCC(CC)NC(=O)c1nnc(N2CCC(C)(C#N)CC2)n1C[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC001305747389 1069191076 /nfs/dbraw/zinc/19/10/76/1069191076.db2.gz TZSKKAFYPLVOAQ-QHCPKHFHSA-N 1 2 493.656 3.228 20 30 JGEDLO CCC(CC)NC(=O)c1nnc(N2CCC(C)(C#N)CC2)n1C[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC001305747389 1069191081 /nfs/dbraw/zinc/19/10/81/1069191081.db2.gz TZSKKAFYPLVOAQ-QHCPKHFHSA-N 1 2 493.656 3.228 20 30 JGEDLO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164671723 719522995 /nfs/dbraw/zinc/52/29/95/719522995.db2.gz JAHRPZNQMUFIFH-OAQYLSRUSA-N 1 2 489.551 3.420 20 30 JGEDLO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164671723 719523010 /nfs/dbraw/zinc/52/30/10/719523010.db2.gz JAHRPZNQMUFIFH-OAQYLSRUSA-N 1 2 489.551 3.420 20 30 JGEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc2cc(F)c(F)cc2c(Cl)c1C#N ZINC001164704908 719880901 /nfs/dbraw/zinc/88/09/01/719880901.db2.gz XEXKIDOCMCJCJU-XMHCIUCPSA-N 1 2 464.900 3.271 20 30 JGEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncccc4C#C[Si](C)(C)C)CC3)C2=O)cs1 ZINC001164820724 720374222 /nfs/dbraw/zinc/37/42/22/720374222.db2.gz REAWFUAKUAPHAL-UHFFFAOYSA-N 1 2 467.715 3.389 20 30 JGEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncccc4C#C[Si](C)(C)C)CC3)C2=O)cs1 ZINC001164820724 720374231 /nfs/dbraw/zinc/37/42/31/720374231.db2.gz REAWFUAKUAPHAL-UHFFFAOYSA-N 1 2 467.715 3.389 20 30 JGEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(Cl)cc(Cl)c4C#N)CC3)C2=O)cs1 ZINC001164825989 720384135 /nfs/dbraw/zinc/38/41/35/720384135.db2.gz WFCINCAWNBRFRK-UHFFFAOYSA-N 1 2 465.410 3.338 20 30 JGEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(Cl)cc(Cl)c4C#N)CC3)C2=O)cs1 ZINC001164825989 720384144 /nfs/dbraw/zinc/38/41/44/720384144.db2.gz WFCINCAWNBRFRK-UHFFFAOYSA-N 1 2 465.410 3.338 20 30 JGEDLO Cc1cccc2nc(Cl)c(C#N)c(N3Cc4ncn(C)c4[C@@H](COCC[NH+]4CCOCC4)C3)c12 ZINC001164832165 720484079 /nfs/dbraw/zinc/48/40/79/720484079.db2.gz IVIVUWKOYXYPHS-GOSISDBHSA-N 1 2 481.000 3.254 20 30 JGEDLO CSc1nc(-c2ccccc2)nc(N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c1C#N ZINC001164916706 721787949 /nfs/dbraw/zinc/78/79/49/721787949.db2.gz SQBLMOOYCKCFOV-AREMUKBSSA-N 1 2 488.617 3.240 20 30 JGEDLO CSc1nc(-c2ccccc2)nc(N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c1C#N ZINC001164916706 721787956 /nfs/dbraw/zinc/78/79/56/721787956.db2.gz SQBLMOOYCKCFOV-AREMUKBSSA-N 1 2 488.617 3.240 20 30 JGEDLO N#Cc1cccc(Oc2nc(Cl)ncc2N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c1 ZINC001164913410 721800324 /nfs/dbraw/zinc/80/03/24/721800324.db2.gz CVHTUGCNCHMTOJ-RUZDIDTESA-N 1 2 492.967 3.297 20 30 JGEDLO N#Cc1cccc(Oc2nc(Cl)ncc2N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c1 ZINC001164913410 721800325 /nfs/dbraw/zinc/80/03/25/721800325.db2.gz CVHTUGCNCHMTOJ-RUZDIDTESA-N 1 2 492.967 3.297 20 30 JGEDLO CN(Cc1cccc(C#N)c1)c1nnc(C(=O)Nc2ccccn2)n1CCCNc1cccc[nH+]1 ZINC001298325866 1064201912 /nfs/dbraw/zinc/20/19/12/1064201912.db2.gz OQHOMLYYHRFOTM-UHFFFAOYSA-N 1 2 467.537 3.331 20 30 JGEDLO CN(CCn1c(-c2cccc(C#N)c2)nnc1N1CCN(c2cccc[nH+]2)CC1)C(=O)OC(C)(C)C ZINC001298697058 1064498354 /nfs/dbraw/zinc/49/83/54/1064498354.db2.gz HJJWZFYAMPJZAN-UHFFFAOYSA-N 1 2 488.596 3.405 20 30 JGEDLO CN(CC[NH+]1CCOCC1)c1nnc(-c2cccc(C#N)c2)n1Cc1cccc(C(F)(F)F)n1 ZINC001298737114 1064551652 /nfs/dbraw/zinc/55/16/52/1064551652.db2.gz NEYXBTVEOXVRQY-UHFFFAOYSA-N 1 2 471.487 3.047 20 30 JGEDLO CN(CC[NH+]1CCOCC1)c1nnc(-c2cccc(C#N)c2)n1C[C@@H]1CCCO[C@H]1C(C)(C)C ZINC001298737875 1064553176 /nfs/dbraw/zinc/55/31/76/1064553176.db2.gz YRTGLJJTIZFBMR-XZOQPEGZSA-N 1 2 466.630 3.426 20 30 JGEDLO CN(CCOC(C)(C)C)c1nnc(-c2ccc(C#N)cc2)n1Cc1ccc(N2CCOCC2)[nH+]c1 ZINC001298753775 1064563237 /nfs/dbraw/zinc/56/32/37/1064563237.db2.gz RDPUMYJUAIKSLL-UHFFFAOYSA-N 1 2 475.597 3.348 20 30 JGEDLO Cc1ccc(OCc2nnc(N(C)[C@H](C)CC#N)n2Cc2ccc(N3CCOCC3)[nH+]c2)cc1C ZINC001492309987 1065389430 /nfs/dbraw/zinc/38/94/30/1065389430.db2.gz BBORUNCORZTJGR-OAQYLSRUSA-N 1 2 475.597 3.492 20 30 JGEDLO Cc1ccc(SCc2nnc(N3CC[C@](F)(C#N)C3)n2CC(C)(C)[NH+]2CCOCC2)cc1 ZINC001492459968 1065508108 /nfs/dbraw/zinc/50/81/08/1065508108.db2.gz LTISZSDYCYDJIV-QHCPKHFHSA-N 1 2 458.607 3.432 20 30 JGEDLO C=C(Br)Cn1c(-c2ccc(Cl)cc2)nnc1N1CC[NH+](CC(=O)N(CC)CC)CC1 ZINC001300832426 1065565402 /nfs/dbraw/zinc/56/54/02/1065565402.db2.gz LUHUSMWCWUKDJG-UHFFFAOYSA-N 1 2 495.853 3.498 20 30 JGEDLO C=C(C)[C@H]1OCC[C@@H]1Cn1c(-c2ccccc2Br)nnc1N(C)CC[NH+]1CCOCC1 ZINC001300873409 1065649400 /nfs/dbraw/zinc/64/94/00/1065649400.db2.gz FYWZRLLKINCCBS-WIYYLYMNSA-N 1 2 490.446 3.457 20 30 JGEDLO C=C(C)Cn1c(C(=O)NC(CC)CC)nnc1N1CC[NH+](Cc2cc(F)ccc2OC)CC1 ZINC001300925921 1065723953 /nfs/dbraw/zinc/72/39/53/1065723953.db2.gz LNOCPHZNELOOCG-UHFFFAOYSA-N 1 2 458.582 3.243 20 30 JGEDLO C=C(C)Cn1c(C(=O)Nc2ccccn2)nnc1N1CC[NH+](CCOc2ccccc2Cl)CC1 ZINC001300927535 1065726722 /nfs/dbraw/zinc/72/67/22/1065726722.db2.gz MOLJHXPTBWNAIH-UHFFFAOYSA-N 1 2 481.988 3.356 20 30 JGEDLO C=C(Cl)Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+]([C@H](C)C(=O)NC2CCCC2)CC1 ZINC001301024168 1065861037 /nfs/dbraw/zinc/86/10/37/1065861037.db2.gz LWVVBOJPXTZOJW-GOSISDBHSA-N 1 2 468.005 3.139 20 30 JGEDLO C=CCCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[NH+](Cc2ccccc2C)CC1 ZINC001301188498 1066017835 /nfs/dbraw/zinc/01/78/35/1066017835.db2.gz KUKFSTJKYLXVCR-JOCHJYFZSA-N 1 2 457.644 3.167 20 30 JGEDLO C=CCN(C)c1nnc(COc2ccccc2OC)n1Cc1ccc(N2CCO[C@H](C)C2)[nH+]c1 ZINC001301308224 1066111352 /nfs/dbraw/zinc/11/13/52/1066111352.db2.gz BEXQWFYGZKLCFQ-LJQANCHMSA-N 1 2 464.570 3.156 20 30 JGEDLO C=CCN(C)c1nnc(COc2ccc(C)c(C)c2)n1C[C@@]1([NH+]2CCOCC2)CCSC1 ZINC001301308462 1066111429 /nfs/dbraw/zinc/11/14/29/1066111429.db2.gz DVSHVWSUEVBLGQ-DEOSSOPVSA-N 1 2 457.644 3.304 20 30 JGEDLO C=CCN(CC=C)c1nnc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1C[C@@H](C)[NH+]1CCOCC1 ZINC001301391727 1066176056 /nfs/dbraw/zinc/17/60/56/1066176056.db2.gz XPYCJGZCDATHJL-NHCUHLMSSA-N 1 2 474.650 3.292 20 30 JGEDLO C=CCO[C@@H]1CCN(c2nnc(CC(C)(C)C)n2C[C@H]2CCCN2c2cc(NC)[nH+]cn2)C1 ZINC001301555554 1066383080 /nfs/dbraw/zinc/38/30/80/1066383080.db2.gz CRALWCYMXLEEEJ-RTBURBONSA-N 1 2 454.623 3.149 20 30 JGEDLO C=CCO[C@@H]1CCN(c2nnc(CC(C)(C)C)n2C[C@H]2CCCN2c2cc(NC)nc[nH+]2)C1 ZINC001301555554 1066383091 /nfs/dbraw/zinc/38/30/91/1066383091.db2.gz CRALWCYMXLEEEJ-RTBURBONSA-N 1 2 454.623 3.149 20 30 JGEDLO C=CCSCCn1c(-c2cccc(Cl)c2)nnc1N1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1 ZINC001301597766 1066441960 /nfs/dbraw/zinc/44/19/60/1066441960.db2.gz ZCJFETHHSQKQKX-QGZVFWFLSA-N 1 2 475.062 3.307 20 30 JGEDLO CC(C)=CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC001302383353 1066966860 /nfs/dbraw/zinc/96/68/60/1066966860.db2.gz JNSIVMWHXDRNDM-QHCPKHFHSA-N 1 2 482.654 3.120 20 30 JGEDLO CC(C)=CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC001302383353 1066966870 /nfs/dbraw/zinc/96/68/70/1066966870.db2.gz JNSIVMWHXDRNDM-QHCPKHFHSA-N 1 2 482.654 3.120 20 30 JGEDLO CC1(C)COCC[N@@H+]1CCn1c(COc2ccc(Cl)cc2)nnc1N1CC[C@](F)(C#N)C1 ZINC001303981519 1067028856 /nfs/dbraw/zinc/02/88/56/1067028856.db2.gz KQXUBZGPMHSUCR-QFIPXVFZSA-N 1 2 462.957 3.063 20 30 JGEDLO CC1(C)COCC[N@H+]1CCn1c(COc2ccc(Cl)cc2)nnc1N1CC[C@](F)(C#N)C1 ZINC001303981519 1067028871 /nfs/dbraw/zinc/02/88/71/1067028871.db2.gz KQXUBZGPMHSUCR-QFIPXVFZSA-N 1 2 462.957 3.063 20 30 JGEDLO CC1=C(C)CN(c2nnc(COc3ccc(C#N)cc3)n2CC[N@H+]2CCN(C)C(C)(C)C2)CC1 ZINC001304040721 1067084246 /nfs/dbraw/zinc/08/42/46/1067084246.db2.gz VYAALXLTGQTZCN-UHFFFAOYSA-N 1 2 463.630 3.301 20 30 JGEDLO CC1=C(C)CN(c2nnc(COc3ccc(C#N)cc3)n2CC[N@@H+]2CCN(C)C(C)(C)C2)CC1 ZINC001304040721 1067084260 /nfs/dbraw/zinc/08/42/60/1067084260.db2.gz VYAALXLTGQTZCN-UHFFFAOYSA-N 1 2 463.630 3.301 20 30 JGEDLO Cc1cc(C)cc(OCc2nnc(N3CCC[C@@](C)(C#N)C3)n2C[C@H](C)[NH+]2CCOCC2)c1 ZINC001304176829 1067225981 /nfs/dbraw/zinc/22/59/81/1067225981.db2.gz LEDZUYYHAFZYME-OFVILXPXSA-N 1 2 452.603 3.325 20 30 JGEDLO Cc1ccc(C)c(OCc2nnc(N(C)C[C@H](C)C#N)n2C[C@@]2([NH+]3CCOCC3)CCSC2)c1 ZINC001304284311 1067325922 /nfs/dbraw/zinc/32/59/22/1067325922.db2.gz QSWSLERKECZUJQ-NLFFAJNJSA-N 1 2 484.670 3.278 20 30 JGEDLO Cc1cccc([C@@H](Cn2c(Cc3cccnc3)nnc2N(C)[C@H](C)CC#N)[NH+]2CCOCC2)c1 ZINC001304442741 1067524432 /nfs/dbraw/zinc/52/44/32/1067524432.db2.gz MSNXGWGALWDRFQ-ZJSXRUAMSA-N 1 2 459.598 3.384 20 30 JGEDLO Cc1nc(N2CCOCC2)sc1-c1nnc(N(C)C[C@H](C)C#N)n1CCCc1cccc(C)[nH+]1 ZINC001304482181 1067561995 /nfs/dbraw/zinc/56/19/95/1067561995.db2.gz LQFSTKMAHXJKBF-QGZVFWFLSA-N 1 2 480.642 3.479 20 30 JGEDLO CC(C)CCOCCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001303117638 1067655630 /nfs/dbraw/zinc/65/56/30/1067655630.db2.gz JUSCQMFUSGPBMK-JOCHJYFZSA-N 1 2 493.656 3.012 20 30 JGEDLO C[C@@H](CC#N)N(C)c1nnc(COc2ccc(C#N)cc2)n1Cc1ccc(N2CCO[C@@H](C)C2)[nH+]c1 ZINC001305123204 1068207324 /nfs/dbraw/zinc/20/73/24/1068207324.db2.gz UBNAACVUWXBARW-PMACEKPBSA-N 1 2 486.580 3.136 20 30 JGEDLO CC[C@@H](C)[C@@](C)(O)Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](Cc2cc(C)no2)CC1 ZINC001305321796 1068540177 /nfs/dbraw/zinc/54/01/77/1068540177.db2.gz HVCPZBKLOAIDFB-CJAUYULYSA-N 1 2 463.586 3.233 20 30 JGEDLO CC[C@H](C)[C@](C)(O)Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](Cc2cc(C)no2)CC1 ZINC001305321794 1068540319 /nfs/dbraw/zinc/54/03/19/1068540319.db2.gz HVCPZBKLOAIDFB-AVRWGWEMSA-N 1 2 463.586 3.233 20 30 JGEDLO N#Cc1ccccc1Oc1nc(Cl)ncc1N1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164915696 721800586 /nfs/dbraw/zinc/80/05/86/721800586.db2.gz YHLJXSWVLSBUHR-RUZDIDTESA-N 1 2 492.967 3.297 20 30 JGEDLO N#Cc1ccccc1Oc1nc(Cl)ncc1N1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164915696 721800587 /nfs/dbraw/zinc/80/05/87/721800587.db2.gz YHLJXSWVLSBUHR-RUZDIDTESA-N 1 2 492.967 3.297 20 30 JGEDLO CN(CC[NH+]1CCOCC1)c1nnc(-c2cccc(C#N)c2)n1C[C@H]1CCCO[C@H]1C(C)(C)C ZINC001298737810 1064553235 /nfs/dbraw/zinc/55/32/35/1064553235.db2.gz YRTGLJJTIZFBMR-DHIUTWEWSA-N 1 2 466.630 3.426 20 30 JGEDLO Cc1ccc(OCc2nnc(N3CCC[C@](C)(C#N)C3)n2CC[N@@H+]2CCOCC2(C)C)cc1 ZINC001492369457 1065429602 /nfs/dbraw/zinc/42/96/02/1065429602.db2.gz ORSPCEAGULGGLH-RUZDIDTESA-N 1 2 452.603 3.406 20 30 JGEDLO Cc1ccc(OCc2nnc(N3CCC[C@](C)(C#N)C3)n2CC[N@H+]2CCOCC2(C)C)cc1 ZINC001492369457 1065429608 /nfs/dbraw/zinc/42/96/08/1065429608.db2.gz ORSPCEAGULGGLH-RUZDIDTESA-N 1 2 452.603 3.406 20 30 JGEDLO C=C(Br)Cn1c(-c2ccccc2)nnc1N1CC[NH+]([C@@H](C)C(=O)NC2CCCC2)CC1 ZINC001300837845 1065573565 /nfs/dbraw/zinc/57/35/65/1065573565.db2.gz WQPIOCYZEYXTGP-SFHVURJKSA-N 1 2 487.446 3.423 20 30 JGEDLO C=C(Br)Cn1c([C@@H]2CCOC2)nnc1N1CC[NH+](Cc2ccc(OC)c(F)c2)CC1 ZINC001300850227 1065593835 /nfs/dbraw/zinc/59/38/35/1065593835.db2.gz XSXGWMHRMUOVKS-QGZVFWFLSA-N 1 2 480.382 3.161 20 30 JGEDLO C=C(C)CN(CC)c1nnc([C@@]2(OC(C)C)CCOC2)n1Cc1ccc[nH+]c1N1CCOCC1 ZINC001300900567 1065696692 /nfs/dbraw/zinc/69/66/92/1065696692.db2.gz FCTRGVKFTCBGGF-RUZDIDTESA-N 1 2 470.618 3.001 20 30 JGEDLO C=C(C)Cn1c(-c2cc(Br)c[nH]2)nnc1N1CC[C@@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001300930888 1065730881 /nfs/dbraw/zinc/73/08/81/1065730881.db2.gz OQTFXIQIOHEJKF-GOSISDBHSA-N 1 2 462.440 3.217 20 30 JGEDLO C=C(C)Cn1c(COc2ccc(Cl)cc2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001300963654 1065771856 /nfs/dbraw/zinc/77/18/56/1065771856.db2.gz YSBWXBPIAQQORZ-IBGZPJMESA-N 1 2 473.021 3.220 20 30 JGEDLO C=C(C)Cn1c([C@H]2OCC[C@H]2COC)nnc1N(C)C[C@H](c1cccs1)[NH+]1CCOCC1 ZINC001300972202 1065781827 /nfs/dbraw/zinc/78/18/27/1065781827.db2.gz IKGXZPMQPFTCSM-ZVDOUQERSA-N 1 2 461.632 3.149 20 30 JGEDLO C=C(C)COCCn1c(Cc2ccc(F)cc2)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001300994596 1065812649 /nfs/dbraw/zinc/81/26/49/1065812649.db2.gz XFNFWKGLIPZZFD-UHFFFAOYSA-N 1 2 451.550 3.026 20 30 JGEDLO C=C(Cl)Cn1c(-c2cc(Br)c[nH]2)nnc1N1CC[NH+](Cc2cc(C)no2)CC1 ZINC001301019399 1065853522 /nfs/dbraw/zinc/85/35/22/1065853522.db2.gz IZVLPONSMAJPQH-UHFFFAOYSA-N 1 2 466.771 3.407 20 30 JGEDLO C=C(Cl)Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+]([C@@H](C)C(=O)NC2CCCC2)CC1 ZINC001301024173 1065861077 /nfs/dbraw/zinc/86/10/77/1065861077.db2.gz LWVVBOJPXTZOJW-SFHVURJKSA-N 1 2 468.005 3.139 20 30 JGEDLO C=CCC(C)(C)Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](CC(=O)N(CC)CC)CC1 ZINC001301141060 1065979003 /nfs/dbraw/zinc/97/90/03/1065979003.db2.gz HYXHYGKKIULLHQ-UHFFFAOYSA-N 1 2 463.630 3.409 20 30 JGEDLO C=CCC(C)(C)Cn1c(-c2cccnc2)nnc1N1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC001301145944 1065982755 /nfs/dbraw/zinc/98/27/55/1065982755.db2.gz MXWAQNAYSOOSFB-HSZRJFAPSA-N 1 2 467.662 3.174 20 30 JGEDLO C=CCCCCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN(c2cccc[nH+]2)CC1 ZINC001301175521 1066008592 /nfs/dbraw/zinc/00/85/92/1066008592.db2.gz CXRXDIKKCCMCPT-UHFFFAOYSA-N 1 2 466.611 3.427 20 30 JGEDLO C=CCCCCn1c(CC(C)(C)C)nnc1N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC001301189679 1066019775 /nfs/dbraw/zinc/01/97/75/1066019775.db2.gz ZEWPQFVFUCYBOX-UHFFFAOYSA-N 1 2 468.650 3.176 20 30 JGEDLO C=CCCCCn1c(CC(C)(C)C)nnc1N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC001301189679 1066019781 /nfs/dbraw/zinc/01/97/81/1066019781.db2.gz ZEWPQFVFUCYBOX-UHFFFAOYSA-N 1 2 468.650 3.176 20 30 JGEDLO C=CCN(C)c1nnc(C(=O)NCc2ccc(Cl)cc2)n1Cc1ccc(N2CCO[C@@H](C)C2)[nH+]c1 ZINC001301268506 1066083096 /nfs/dbraw/zinc/08/30/96/1066083096.db2.gz NCPLODVHXZMFDX-SFHVURJKSA-N 1 2 496.015 3.152 20 30 JGEDLO C=CCN(Cc1ccc(OC)cc1)c1nnc([C@H]2CCCOC2)n1C[C@H](C)[NH+]1CCOCC1 ZINC001301337264 1066126866 /nfs/dbraw/zinc/12/68/66/1066126866.db2.gz ALVFSWWNTOUJNH-UNMCSNQZSA-N 1 2 455.603 3.094 20 30 JGEDLO C=CCN(CC=C)c1nnc(-c2ccc(C#N)cc2)n1C[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC001301374889 1066168438 /nfs/dbraw/zinc/16/84/38/1066168438.db2.gz GIYLSSKYGSJTOQ-NRFANRHFSA-N 1 2 455.570 3.496 20 30 JGEDLO C=CCN(CC=C)c1nnc(-c2ccc(C#N)cc2)n1C[C@@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC001301374889 1066168442 /nfs/dbraw/zinc/16/84/42/1066168442.db2.gz GIYLSSKYGSJTOQ-NRFANRHFSA-N 1 2 455.570 3.496 20 30 JGEDLO C=CCN(CC=C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1Cc1ccc(N2CCOCC2)[nH+]c1 ZINC001301374851 1066168450 /nfs/dbraw/zinc/16/84/50/1066168450.db2.gz FRQSAPONZCIGER-UHFFFAOYSA-N 1 2 461.526 3.312 20 30 JGEDLO C=CCN(CC=C)c1nnc(-c2ccc(C#N)cc2)n1C[C@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC001301374890 1066168457 /nfs/dbraw/zinc/16/84/57/1066168457.db2.gz GIYLSSKYGSJTOQ-OAQYLSRUSA-N 1 2 455.570 3.496 20 30 JGEDLO C=CCN(CC=C)c1nnc(-c2ccc(C#N)cc2)n1C[C@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC001301374890 1066168461 /nfs/dbraw/zinc/16/84/61/1066168461.db2.gz GIYLSSKYGSJTOQ-OAQYLSRUSA-N 1 2 455.570 3.496 20 30 JGEDLO C[C@H](C#N)CN(C)c1nnc([C@H](C)Oc2ccccc2F)n1C[C@@]1([NH+]2CCOCC2)CCSC1 ZINC001301952296 1066253043 /nfs/dbraw/zinc/25/30/43/1066253043.db2.gz JBYZGZYPANSFDV-IMWIBFENSA-N 1 2 488.633 3.361 20 30 JGEDLO C[C@H](C#N)CN(C)c1nnc([C@H](C)Oc2ccccc2F)n1C[C@]1([NH+]2CCOCC2)CCSC1 ZINC001301952301 1066253180 /nfs/dbraw/zinc/25/31/80/1066253180.db2.gz JBYZGZYPANSFDV-YDIMBITNSA-N 1 2 488.633 3.361 20 30 JGEDLO C[C@@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(-c2ccc(C#N)cc2)n1Cc1ccc(N2CCCC2)[nH+]c1 ZINC001301986280 1066299538 /nfs/dbraw/zinc/29/95/38/1066299538.db2.gz DOZLRQWAMYXJMA-OALUTQOASA-N 1 2 493.637 3.118 20 30 JGEDLO C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(-c2ccc(C#N)cc2)n1Cc1ccc(N2CCCC2)[nH+]c1 ZINC001301986283 1066299655 /nfs/dbraw/zinc/29/96/55/1066299655.db2.gz DOZLRQWAMYXJMA-RTBURBONSA-N 1 2 493.637 3.118 20 30 JGEDLO C=CCO[C@H]1CCN(c2nnc(-c3ccc(Br)s3)n2C[C@@H](C)[NH+]2CCOCC2)C1 ZINC001301542231 1066369356 /nfs/dbraw/zinc/36/93/56/1066369356.db2.gz LSVJBBQQPLUODL-CVEARBPZSA-N 1 2 482.448 3.271 20 30 JGEDLO COCCN(C)c1nnc(COc2ccc(C#N)cc2)n1Cc1cc[nH+]c(N2CCCCC2)c1 ZINC001301711242 1066606061 /nfs/dbraw/zinc/60/60/61/1066606061.db2.gz YVCXOWZMLSPHCL-UHFFFAOYSA-N 1 2 461.570 3.245 20 30 JGEDLO CC(C)(C)Cc1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1CCS(=O)(=O)CC1CC1 ZINC001302160707 1066619244 /nfs/dbraw/zinc/61/92/44/1066619244.db2.gz LDZORVWTEPCQDB-UHFFFAOYSA-N 1 2 498.697 3.275 20 30 JGEDLO CC(C)(C)Cc1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1CCS(=O)(=O)CC1CC1 ZINC001302160707 1066619247 /nfs/dbraw/zinc/61/92/47/1066619247.db2.gz LDZORVWTEPCQDB-UHFFFAOYSA-N 1 2 498.697 3.275 20 30 JGEDLO Cc1cccc(O[C@@H](C)c2nnc(N3CCC(C#N)CC3)n2CC[N@@H+]2CCOC[C@@H]2C)c1C ZINC001304022853 1067067089 /nfs/dbraw/zinc/06/70/89/1067067089.db2.gz YQKRSFOYTAUDEW-FPOVZHCZSA-N 1 2 452.603 3.496 20 30 JGEDLO Cc1cccc(O[C@@H](C)c2nnc(N3CCC(C#N)CC3)n2CC[N@H+]2CCOC[C@@H]2C)c1C ZINC001304022853 1067067103 /nfs/dbraw/zinc/06/71/03/1067067103.db2.gz YQKRSFOYTAUDEW-FPOVZHCZSA-N 1 2 452.603 3.496 20 30 JGEDLO Cc1ccc(C(C)C)c(OCc2nnc(N3CCO[C@@H](C#N)C3)n2CC(C)(C)[NH+]2CCOCC2)c1 ZINC001304273136 1067309449 /nfs/dbraw/zinc/30/94/49/1067309449.db2.gz OUIQXLHTUDNAQI-NRFANRHFSA-N 1 2 482.629 3.129 20 30 JGEDLO CSCCCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC001302802882 1067391486 /nfs/dbraw/zinc/39/14/86/1067391486.db2.gz GOYIGSCWTDDWLL-FQEVSTJZSA-N 1 2 481.670 3.093 20 30 JGEDLO CSCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+]([C@H](C)C(=O)NC2CCCC2)CC1 ZINC001302803540 1067392070 /nfs/dbraw/zinc/39/20/70/1067392070.db2.gz USVCAQCHZGQGSK-LJQANCHMSA-N 1 2 481.670 3.139 20 30 JGEDLO N#Cc1cccc(-c2nnc(N3CCN(CC(F)(F)F)CC3)n2CCCNc2cccc[nH+]2)c1 ZINC001302988294 1067549769 /nfs/dbraw/zinc/54/97/69/1067549769.db2.gz YNEBTTAKSVVDQK-UHFFFAOYSA-N 1 2 470.503 3.398 20 30 JGEDLO CC(C)N1CC[NH+]([C@@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CCC(C)(F)F)C2)CC1 ZINC001303316807 1067844197 /nfs/dbraw/zinc/84/41/97/1067844197.db2.gz JQSIHZLQCHXMPQ-OAQYLSRUSA-N 1 2 457.573 3.467 20 30 JGEDLO Cc1cc(C[NH+]2CCN(c3nnc(-c4cccc(C#N)c4)n3CCCOC(F)F)CC2)on1 ZINC001304900290 1067943743 /nfs/dbraw/zinc/94/37/43/1067943743.db2.gz OKUAMYBOTLYUDR-UHFFFAOYSA-N 1 2 457.485 3.065 20 30 JGEDLO C[C@H](CC#N)N(C)c1nnc(CNC(=O)c2cccs2)n1C[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC001303643277 1068170431 /nfs/dbraw/zinc/17/04/31/1068170431.db2.gz RSUGIYIGSFSCPO-CTNGQTDRSA-N 1 2 493.637 3.081 20 30 JGEDLO C[C@H](Cn1c(COc2ccc(C#N)cc2)nnc1N(C)Cc1ccsc1)[NH+]1CCOCC1 ZINC001303735896 1068293412 /nfs/dbraw/zinc/29/34/12/1068293412.db2.gz DSEBYRMJXHBWSZ-GOSISDBHSA-N 1 2 452.584 3.147 20 30 JGEDLO CC[C@H](C)c1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@H]1CCCCS1(=O)=O ZINC001305508209 1068745909 /nfs/dbraw/zinc/74/59/09/1068745909.db2.gz FKLJTYLYPCVNGJ-NZQKXSOJSA-N 1 2 484.670 3.343 20 30 JGEDLO CC[C@H](C)c1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@H]1CCCCS1(=O)=O ZINC001305508209 1068745915 /nfs/dbraw/zinc/74/59/15/1068745915.db2.gz FKLJTYLYPCVNGJ-NZQKXSOJSA-N 1 2 484.670 3.343 20 30 JGEDLO CC[C@@H](C)NC(=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1 ZINC001305631513 1068937478 /nfs/dbraw/zinc/93/74/78/1068937478.db2.gz IQHKGDIUKDAOJN-GOSISDBHSA-N 1 2 472.597 3.145 20 30 JGEDLO CCC(CC)NC(=O)c1nnc(N2CCC(C)(C#N)CC2)n1C[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC001305747388 1069191102 /nfs/dbraw/zinc/19/11/02/1069191102.db2.gz TZSKKAFYPLVOAQ-HSZRJFAPSA-N 1 2 493.656 3.228 20 30 JGEDLO CCC(CC)NC(=O)c1nnc(N2CCC(C)(C#N)CC2)n1C[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC001305747388 1069191106 /nfs/dbraw/zinc/19/11/06/1069191106.db2.gz TZSKKAFYPLVOAQ-HSZRJFAPSA-N 1 2 493.656 3.228 20 30 JGEDLO N#Cc1cccc(N2CCOC[C@@]3(CCCN(c4ncnc5c4C[N@H+](Cc4ccccc4)CC5)C3)C2)n1 ZINC001164663884 719358103 /nfs/dbraw/zinc/35/81/03/719358103.db2.gz IESLHDWTKHKWAX-LJAQVGFWSA-N 1 2 495.631 3.425 20 30 JGEDLO N#Cc1cccc(N2CCOC[C@@]3(CCCN(c4ncnc5c4C[N@@H+](Cc4ccccc4)CC5)C3)C2)n1 ZINC001164663884 719358104 /nfs/dbraw/zinc/35/81/04/719358104.db2.gz IESLHDWTKHKWAX-LJAQVGFWSA-N 1 2 495.631 3.425 20 30 JGEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1cnc(Cl)nc1Oc1ccccc1C#N ZINC001164704276 719878078 /nfs/dbraw/zinc/87/80/78/719878078.db2.gz UVQPOVXOFMKEBX-UZUQRXQVSA-N 1 2 471.945 3.027 20 30 JGEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1cnc(Cl)nc1Oc1cccc(C#N)c1 ZINC001164704902 719878114 /nfs/dbraw/zinc/87/81/14/719878114.db2.gz XENSZGXOLMYRIS-HXOBKFHXSA-N 1 2 471.945 3.027 20 30 JGEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1c(C#N)c(Cl)nc3cccc(Cl)c31)CC2 ZINC001164714679 720049920 /nfs/dbraw/zinc/04/99/20/720049920.db2.gz QSTSWVKUYVNGKV-UHFFFAOYSA-N 1 2 484.391 3.097 20 30 JGEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(C#N)ccc4NC(=O)C(C)(C)C)CC3)C2=O)cs1 ZINC001164819750 720376577 /nfs/dbraw/zinc/37/65/77/720376577.db2.gz IEDJCWRJAMJGQC-UHFFFAOYSA-N 1 2 495.653 3.016 20 30 JGEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(C#N)ccc4NC(=O)C(C)(C)C)CC3)C2=O)cs1 ZINC001164819750 720376580 /nfs/dbraw/zinc/37/65/80/720376580.db2.gz IEDJCWRJAMJGQC-UHFFFAOYSA-N 1 2 495.653 3.016 20 30 JGEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nc3cc(F)ccc3c(Cl)c1C#N)C2 ZINC001164833225 720483397 /nfs/dbraw/zinc/48/33/97/720483397.db2.gz NVRBPWXULAIJKY-INIZCTEOSA-N 1 2 484.963 3.085 20 30 JGEDLO N#Cc1ccc(-c2ccc(F)cc2)nc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164913011 721771097 /nfs/dbraw/zinc/77/10/97/721771097.db2.gz SXNGSPMZYILTJQ-SANMLTNESA-N 1 2 459.525 3.262 20 30 JGEDLO N#Cc1ccc(-c2ccc(F)cc2)nc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164913011 721771103 /nfs/dbraw/zinc/77/11/03/721771103.db2.gz SXNGSPMZYILTJQ-SANMLTNESA-N 1 2 459.525 3.262 20 30 JGEDLO CN(CC[NH+]1CCOCC1)c1nnc(-c2ccc(C#N)cc2)n1CCOC1CCCCCC1 ZINC001298732617 1064547367 /nfs/dbraw/zinc/54/73/67/1064547367.db2.gz CFHJKKQMZKDNSM-UHFFFAOYSA-N 1 2 452.603 3.325 20 30 JGEDLO CN(CC[NH+]1CCOCC1)c1nnc(-c2cc(F)ccc2Br)n1Cc1ccc(C#N)o1 ZINC001298733580 1064549011 /nfs/dbraw/zinc/54/90/11/1064549011.db2.gz QKDSFXZODCGXTA-UHFFFAOYSA-N 1 2 489.349 3.128 20 30 JGEDLO CN(CC[NH+]1CCOCC1)c1nnc(-c2cccc(C#N)c2)n1Cc1ccsc1Br ZINC001298736422 1064550638 /nfs/dbraw/zinc/55/06/38/1064550638.db2.gz GINCJDSLZZILII-UHFFFAOYSA-N 1 2 487.427 3.457 20 30 JGEDLO CN(CC[NH+]1CCOCC1)c1nnc(-c2cccc(C#N)c2)n1C[C@@H]1CCCO[C@@H]1C(C)(C)C ZINC001298737872 1064552769 /nfs/dbraw/zinc/55/27/69/1064552769.db2.gz YRTGLJJTIZFBMR-GOTSBHOMSA-N 1 2 466.630 3.426 20 30 JGEDLO C=C(Br)Cn1c([C@H]2CCC(=O)N2)nnc1N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC001300844121 1065583321 /nfs/dbraw/zinc/58/33/21/1065583321.db2.gz MFRHMKMZAFGKEU-QGZVFWFLSA-N 1 2 479.810 3.113 20 30 JGEDLO C=C(C)[C@@H]1OCC[C@@H]1Cn1c(CC(C)(C)C)nnc1N1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC001300883954 1065672186 /nfs/dbraw/zinc/67/21/86/1065672186.db2.gz GICGGDPMZQLDNV-OYRHQHFDSA-N 1 2 488.721 3.079 20 30 JGEDLO C=C(C)CN(CC)c1nnc([C@]2(OC(C)C)CCOC2)n1Cc1ccc[nH+]c1N1CCOCC1 ZINC001300900569 1065697437 /nfs/dbraw/zinc/69/74/37/1065697437.db2.gz FCTRGVKFTCBGGF-VWLOTQADSA-N 1 2 470.618 3.001 20 30 JGEDLO C=C(C)Cn1c(-c2cc(F)ccc2Br)nnc1N1CC[NH+](CC(=O)N(CC)CC)CC1 ZINC001300935207 1065736772 /nfs/dbraw/zinc/73/67/72/1065736772.db2.gz NCNYYYNXRSKPAE-UHFFFAOYSA-N 1 2 493.425 3.413 20 30 JGEDLO C=C(Cl)Cn1c([C@@H]2CCCOC2)nnc1N(C)C[C@H](c1cccs1)[NH+]1CCOCC1 ZINC001301040945 1065884326 /nfs/dbraw/zinc/88/43/26/1065884326.db2.gz ILWYBFVQZOTSAJ-QZTJIDSGSA-N 1 2 452.024 3.496 20 30 JGEDLO C=C(Cl)Cn1c(CCc2ccccc2)nnc1N1CC[NH+](C[C@H]2CN(C(C)C)CCO2)CC1 ZINC001301049815 1065898034 /nfs/dbraw/zinc/89/80/34/1065898034.db2.gz DNRZDZOUPJHLFU-QHCPKHFHSA-N 1 2 473.065 3.047 20 30 JGEDLO C=CCCCCn1c(-c2cc(Br)cn2C)nnc1N(C)CC[NH+]1CCOCC1 ZINC001301176051 1066009130 /nfs/dbraw/zinc/00/91/30/1066009130.db2.gz OGIHHKCSNHRZMZ-UHFFFAOYSA-N 1 2 451.413 3.171 20 30 JGEDLO C=CCN(C)c1nnc(-c2cc(Br)c[nH]2)n1C[C@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC001301270911 1066084022 /nfs/dbraw/zinc/08/40/22/1066084022.db2.gz QBHFOTZPNMZWNC-OAHLLOKOSA-N 1 2 472.395 3.159 20 30 JGEDLO C=CCN(C)c1nnc(-c2cc(Br)c[nH]2)n1C[C@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC001301270911 1066084032 /nfs/dbraw/zinc/08/40/32/1066084032.db2.gz QBHFOTZPNMZWNC-OAHLLOKOSA-N 1 2 472.395 3.159 20 30 JGEDLO C=CCN(C)c1nnc(COc2ccc(C)c(C)c2)n1C[C@]1([NH+]2CCOCC2)CCSC1 ZINC001301308468 1066111376 /nfs/dbraw/zinc/11/13/76/1066111376.db2.gz DVSHVWSUEVBLGQ-XMMPIXPASA-N 1 2 457.644 3.304 20 30 JGEDLO C=CCN(C)c1nnc(COc2ccc(F)cc2)n1Cc1ccc(N2CCO[C@H](C)C2)[nH+]c1 ZINC001301308521 1066111800 /nfs/dbraw/zinc/11/18/00/1066111800.db2.gz FSTVVFPOCZNDFW-GOSISDBHSA-N 1 2 452.534 3.287 20 30 JGEDLO CC(C)n1nc(-c2nnc(N(C)C[C@H](C)C#N)n2Cc2ccc(N(C)C)[nH+]c2)c2ccccc2c1=O ZINC001301965727 1066270224 /nfs/dbraw/zinc/27/02/24/1066270224.db2.gz NGHFJYXNARKFJS-GOSISDBHSA-N 1 2 485.596 3.341 20 30 JGEDLO C[C@H]([C@H](C)N(C)c1nnc(-c2ccc(C#N)cc2)n1Cc1ccc(N2CCCC2)[nH+]c1)S(C)(=O)=O ZINC001301986281 1066299828 /nfs/dbraw/zinc/29/98/28/1066299828.db2.gz DOZLRQWAMYXJMA-RBUKOAKNSA-N 1 2 493.637 3.118 20 30 JGEDLO COCCO[C@@H](C)c1nnc(N2CCC(C)(C#N)CC2)n1C[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC001302012179 1066356051 /nfs/dbraw/zinc/35/60/51/1066356051.db2.gz MWNIUCLXHXBFKE-JTHBVZDNSA-N 1 2 482.629 3.206 20 30 JGEDLO C=CCO[C@H]1CCN(c2nnc([C@H](C)Oc3ccc(F)cc3)n2CC(C)(C)[NH+]2CCOCC2)C1 ZINC001301538337 1066366072 /nfs/dbraw/zinc/36/60/72/1066366072.db2.gz HCXCJVQLQWLDDF-UGKGYDQZSA-N 1 2 473.593 3.449 20 30 JGEDLO C=CCO[C@@H]1CCN(c2nnc(-c3ccc(Br)s3)n2C[C@@H](C)[NH+]2CCOCC2)C1 ZINC001301542233 1066370030 /nfs/dbraw/zinc/37/00/30/1066370030.db2.gz LSVJBBQQPLUODL-HZPDHXFCSA-N 1 2 482.448 3.271 20 30 JGEDLO C=CCS(=O)(=O)CCn1c([C@@H](C)Oc2cccc(Cl)c2)nnc1N1CC[NH+](C(C)C)CC1 ZINC001301569120 1066395543 /nfs/dbraw/zinc/39/55/43/1066395543.db2.gz QAJDVKJBPMKAQS-GOSISDBHSA-N 1 2 482.050 3.203 20 30 JGEDLO C=CCS(=O)(=O)CCn1c([C@H](C)Oc2cccc(Cl)c2)nnc1N1CC[NH+](C(C)C)CC1 ZINC001301569121 1066395607 /nfs/dbraw/zinc/39/56/07/1066395607.db2.gz QAJDVKJBPMKAQS-SFHVURJKSA-N 1 2 482.050 3.203 20 30 JGEDLO C=CCSCCn1c(-c2ccc(OC)cc2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001301602002 1066445996 /nfs/dbraw/zinc/44/59/96/1066445996.db2.gz LAXTZPWNRCYHKZ-HXUWFJFHSA-N 1 2 484.670 3.006 20 30 JGEDLO CC(=O)N1CC[C@H](CN(C)c2nnc(-c3cccc(C#N)c3)n2CCCc2cccc(C)[nH+]2)C1 ZINC001301656190 1066525559 /nfs/dbraw/zinc/52/55/59/1066525559.db2.gz YQKZLQHPNROIRV-JOCHJYFZSA-N 1 2 457.582 3.458 20 30 JGEDLO CC(=O)N1CC[NH+](CCn2c(-c3cc4c(s3)CCCCC4)nnc2N(C)C[C@@H](C)C#N)CC1 ZINC001301762782 1066701820 /nfs/dbraw/zinc/70/18/20/1066701820.db2.gz BMGXZHDKVWZARY-SFHVURJKSA-N 1 2 469.659 3.035 20 30 JGEDLO COCCN(Cc1ccc(C#N)cc1)c1nnc(C)n1C[C@H](c1cccs1)[NH+]1CCOCC1 ZINC001301772660 1066716769 /nfs/dbraw/zinc/71/67/69/1066716769.db2.gz MFEKJVBOLCBOJJ-JOCHJYFZSA-N 1 2 466.611 3.246 20 30 JGEDLO COCCN(CCC#N)c1nnc(-c2ccccc2F)n1Cc1ccc(N2CCO[C@@H](C)C2)[nH+]c1 ZINC001301806161 1066758513 /nfs/dbraw/zinc/75/85/13/1066758513.db2.gz YRTQERQOMBYTFH-IBGZPJMESA-N 1 2 479.560 3.119 20 30 JGEDLO CC(C)(C)OC(=O)N[C@H]1C[C@@H](c2nnc(N3CC[C@@](F)(C#N)C3)n2CCCNc2cccc[nH+]2)C1 ZINC001302288562 1066865334 /nfs/dbraw/zinc/86/53/34/1066865334.db2.gz RFQGBQRDGSJVDS-NXMSCROESA-N 1 2 484.580 3.388 20 30 JGEDLO C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1C[N@H+](Cc2cccc(C)c2)CCO1 ZINC001302562459 1067202189 /nfs/dbraw/zinc/20/21/89/1067202189.db2.gz QCQYAFTUFIVXDX-UXHICEINSA-N 1 2 451.995 3.348 20 30 JGEDLO C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1C[N@@H+](Cc2cccc(C)c2)CCO1 ZINC001302562459 1067202195 /nfs/dbraw/zinc/20/21/95/1067202195.db2.gz QCQYAFTUFIVXDX-UXHICEINSA-N 1 2 451.995 3.348 20 30 JGEDLO CS[C@@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1)C(C)(C)C ZINC001302581432 1067220204 /nfs/dbraw/zinc/22/02/04/1067220204.db2.gz CHBRTIXHEOEZOF-GCJKJVERSA-N 1 2 495.697 3.384 20 30 JGEDLO Cc1cc(C)cc(OCc2nnc(N3CCC[C@@](C)(C#N)C3)n2C[C@@H](C)[NH+]2CCOCC2)c1 ZINC001304176828 1067225697 /nfs/dbraw/zinc/22/56/97/1067225697.db2.gz LEDZUYYHAFZYME-BWKNWUBXSA-N 1 2 452.603 3.325 20 30 JGEDLO CSCCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](C[C@H]2CN(C(C)C)CCO2)CC1 ZINC001302757748 1067361839 /nfs/dbraw/zinc/36/18/39/1067361839.db2.gz JPUGFQBZRLBUGW-DEOSSOPVSA-N 1 2 497.713 3.191 20 30 JGEDLO CSCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001302802738 1067391390 /nfs/dbraw/zinc/39/13/90/1067391390.db2.gz OAGLJRDSYHOPOS-JOCHJYFZSA-N 1 2 453.660 3.175 20 30 JGEDLO CSCCCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC001302802883 1067391571 /nfs/dbraw/zinc/39/15/71/1067391571.db2.gz GOYIGSCWTDDWLL-HXUWFJFHSA-N 1 2 481.670 3.093 20 30 JGEDLO Cc1cccc([C@H](Cn2c(Cc3cccnc3)nnc2N(C)[C@H](C)CC#N)[NH+]2CCOCC2)c1 ZINC001304442738 1067524383 /nfs/dbraw/zinc/52/43/83/1067524383.db2.gz MSNXGWGALWDRFQ-QPPBQGQZSA-N 1 2 459.598 3.384 20 30 JGEDLO Cc1cccc(CCCn2c(-c3ccc(C#N)cc3)nnc2N2CCN(CC(C)C)C(=O)C2)[nH+]1 ZINC001304481519 1067561263 /nfs/dbraw/zinc/56/12/63/1067561263.db2.gz DRIURAGZZIRPPG-UHFFFAOYSA-N 1 2 457.582 3.458 20 30 JGEDLO CC(C)CCOCCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001303117639 1067655674 /nfs/dbraw/zinc/65/56/74/1067655674.db2.gz JUSCQMFUSGPBMK-QFIPXVFZSA-N 1 2 493.656 3.012 20 30 JGEDLO CC(C)OC[C@@H]1CN(c2nnc(-c3cccc(C#N)c3)n2CCCNc2cccc[nH+]2)CCO1 ZINC001303532264 1068061952 /nfs/dbraw/zinc/06/19/52/1068061952.db2.gz YHYPAWZOIQYQQE-QFIPXVFZSA-N 1 2 461.570 3.344 20 30 JGEDLO C[C@H](CC#N)N(C)c1nnc([C@H]2C[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1ccc(N(C)C)[nH+]c1 ZINC001303642184 1068169577 /nfs/dbraw/zinc/16/95/77/1068169577.db2.gz HJEBBXOKNOCTJP-QRQLOZEOSA-N 1 2 468.606 3.296 20 30 JGEDLO CC[C@@H](C)[C@@](C)(O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001305322544 1068541672 /nfs/dbraw/zinc/54/16/72/1068541672.db2.gz PFDGTIACGDXQMU-CJAUYULYSA-N 1 2 460.586 3.039 20 30 JGEDLO CC[C@H](C)CN(C)c1nnc(COc2ccc(C#N)cc2)n1C[C@@]1([NH+]2CCOCC2)CCSC1 ZINC001305594447 1068860899 /nfs/dbraw/zinc/86/08/99/1068860899.db2.gz WIPOJERUBFHIGH-CPJSRVTESA-N 1 2 484.670 3.419 20 30 JGEDLO Cc1ccc2nc(N3Cc4ncn(C)c4[C@H](COCC[NH+]4CCOCC4)C3)c(C#N)c(Cl)c2c1 ZINC001164831045 720483674 /nfs/dbraw/zinc/48/36/74/720483674.db2.gz DWYYKFNWUMTXPP-SFHVURJKSA-N 1 2 481.000 3.254 20 30 JGEDLO N#Cc1ccc(-c2ccc(F)cc2)nc1N1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164913010 721770636 /nfs/dbraw/zinc/77/06/36/721770636.db2.gz SXNGSPMZYILTJQ-AREMUKBSSA-N 1 2 459.525 3.262 20 30 JGEDLO N#Cc1ccc(-c2ccc(F)cc2)nc1N1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164913010 721770638 /nfs/dbraw/zinc/77/06/38/721770638.db2.gz SXNGSPMZYILTJQ-AREMUKBSSA-N 1 2 459.525 3.262 20 30 JGEDLO N#Cc1c(Cl)c2ccc(F)cc2nc1N1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164913175 721801385 /nfs/dbraw/zinc/80/13/85/721801385.db2.gz AHWSYOSZJTWLKC-XMMPIXPASA-N 1 2 467.932 3.402 20 30 JGEDLO N#Cc1c(Cl)c2ccc(F)cc2nc1N1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164913175 721801386 /nfs/dbraw/zinc/80/13/86/721801386.db2.gz AHWSYOSZJTWLKC-XMMPIXPASA-N 1 2 467.932 3.402 20 30 JGEDLO N#C[C@H](c1ccc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)nn1)c1ccccc1F ZINC001164945709 721975446 /nfs/dbraw/zinc/97/54/46/721975446.db2.gz FHRYYLRYYUYBIX-QFIPXVFZSA-N 1 2 470.552 3.242 20 30 JGEDLO N#C[C@H](c1ccc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)nn1)c1ccccc1F ZINC001164945709 721975449 /nfs/dbraw/zinc/97/54/49/721975449.db2.gz FHRYYLRYYUYBIX-QFIPXVFZSA-N 1 2 470.552 3.242 20 30 JGEDLO Cc1ccc(OCc2nnc(N(C)[C@@H](C)CC#N)n2Cc2ccc(N3CCOCC3)[nH+]c2)cc1C ZINC001492309984 1065389493 /nfs/dbraw/zinc/38/94/93/1065389493.db2.gz BBORUNCORZTJGR-NRFANRHFSA-N 1 2 475.597 3.492 20 30 JGEDLO C=C(C)[C@@H]1OCC[C@H]1Cn1c(CC(C)(C)C)nnc1N1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC001300883948 1065671489 /nfs/dbraw/zinc/67/14/89/1065671489.db2.gz GICGGDPMZQLDNV-ARNLJNQMSA-N 1 2 488.721 3.079 20 30 JGEDLO C=C(C)CN(CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H](C)[N@@H+]1CCc2ccccc2C1 ZINC001300914398 1065714236 /nfs/dbraw/zinc/71/42/36/1065714236.db2.gz CVXGOAIPBXPYFN-SIKLNZKXSA-N 1 2 457.644 3.029 20 30 JGEDLO C=C(C)CN(CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H](C)[N@H+]1CCc2ccccc2C1 ZINC001300914398 1065714244 /nfs/dbraw/zinc/71/42/44/1065714244.db2.gz CVXGOAIPBXPYFN-SIKLNZKXSA-N 1 2 457.644 3.029 20 30 JGEDLO C=C(C)CN(CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H](C)[N@@H+]1CCc2ccccc2C1 ZINC001300914399 1065714660 /nfs/dbraw/zinc/71/46/60/1065714660.db2.gz CVXGOAIPBXPYFN-UGKGYDQZSA-N 1 2 457.644 3.029 20 30 JGEDLO C=C(C)CN(CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H](C)[N@H+]1CCc2ccccc2C1 ZINC001300914399 1065714673 /nfs/dbraw/zinc/71/46/73/1065714673.db2.gz CVXGOAIPBXPYFN-UGKGYDQZSA-N 1 2 457.644 3.029 20 30 JGEDLO C=C(C)Cn1c(-c2cc(OC)cc(OC)c2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC001300935272 1065736946 /nfs/dbraw/zinc/73/69/46/1065736946.db2.gz OQIXWUSEEWLPNL-HXUWFJFHSA-N 1 2 482.629 3.061 20 30 JGEDLO C=C(C)Cn1c(-c2ccc(CC)cc2)nnc1N1CC[NH+](C[C@H]2CN(C(C)C)CCO2)CC1 ZINC001300937275 1065739268 /nfs/dbraw/zinc/73/92/68/1065739268.db2.gz NEUPEOUGUUTVEN-DEOSSOPVSA-N 1 2 452.647 3.315 20 30 JGEDLO C=C(C)Cn1c(-c2ccc(OC(C)C)c(OC)c2)nnc1N1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1 ZINC001300939173 1065741839 /nfs/dbraw/zinc/74/18/39/1065741839.db2.gz QUXGGNCJNXWSFL-LJQANCHMSA-N 1 2 482.629 3.106 20 30 JGEDLO C=C(Cn1c(C(=O)NC(CC)CC)nnc1N1CC[C@@H]([NH+]2CCN(CC)CC2)C1)c1ccccc1 ZINC001301003212 1065830812 /nfs/dbraw/zinc/83/08/12/1065830812.db2.gz HCJZAVJUIHSSPY-XMMPIXPASA-N 1 2 479.673 3.126 20 30 JGEDLO C=C(Cn1c(C(=O)NC(CC)CC)nnc1N1CC[C@H]([NH+]2CCN(CC)CC2)C1)c1ccccc1 ZINC001301003211 1065830991 /nfs/dbraw/zinc/83/09/91/1065830991.db2.gz HCJZAVJUIHSSPY-DEOSSOPVSA-N 1 2 479.673 3.126 20 30 JGEDLO C=CC1CCN(c2nnc([C@@H](C)Oc3ccc(OCC)cc3)n2CC[NH+]2CCN(C(C)=O)CC2)CC1 ZINC001301106961 1065953705 /nfs/dbraw/zinc/95/37/05/1065953705.db2.gz YYZXVGGHJGTRQP-OAQYLSRUSA-N 1 2 496.656 3.383 20 30 JGEDLO C=CCC(C)(C)Cn1c(C(=O)NC(CC)CC)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001301136692 1065975241 /nfs/dbraw/zinc/97/52/41/1065975241.db2.gz AFCSIDQLXMTZLQ-UHFFFAOYSA-N 1 2 454.623 3.224 20 30 JGEDLO C=CCC(C)(C)Cn1c(-c2cc(OC)cc(OC)c2)nnc1N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC001301139774 1065978479 /nfs/dbraw/zinc/97/84/79/1065978479.db2.gz VSYPKJYIKLACKM-UHFFFAOYSA-N 1 2 496.656 3.309 20 30 JGEDLO C=CCCCn1c(-c2cc(Br)cn2C)nnc1N1CC[NH+](CC(=O)N(CC)CC)CC1 ZINC001301203796 1066028042 /nfs/dbraw/zinc/02/80/42/1066028042.db2.gz YKDHCOFRMYBLQA-UHFFFAOYSA-N 1 2 492.466 3.003 20 30 JGEDLO C=CCCCn1c(COc2ccccc2F)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001301234822 1066052815 /nfs/dbraw/zinc/05/28/15/1066052815.db2.gz RMXCHAAMBYCDHP-FQEVSTJZSA-N 1 2 470.593 3.095 20 30 JGEDLO C=CCCOCCn1c(Cc2c(F)cccc2F)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001301259289 1066073616 /nfs/dbraw/zinc/07/36/16/1066073616.db2.gz GNFSXQXXNKPHJN-UHFFFAOYSA-N 1 2 469.540 3.165 20 30 JGEDLO C=CCN(C)c1nnc(C(=O)NCc2ccc(Cl)cc2)n1Cc1ccc(N2CCO[C@H](C)C2)[nH+]c1 ZINC001301268505 1066083284 /nfs/dbraw/zinc/08/32/84/1066083284.db2.gz NCPLODVHXZMFDX-GOSISDBHSA-N 1 2 496.015 3.152 20 30 JGEDLO C=CCN(C)c1nnc(COc2ccc(F)cc2)n1Cc1ccc(N2CCO[C@@H](C)C2)[nH+]c1 ZINC001301308523 1066111909 /nfs/dbraw/zinc/11/19/09/1066111909.db2.gz FSTVVFPOCZNDFW-SFHVURJKSA-N 1 2 452.534 3.287 20 30 JGEDLO C=CCN(Cc1ccc(OC)cc1)c1nnc([C@H]2CCCOC2)n1C[C@@H](C)[NH+]1CCOCC1 ZINC001301337262 1066126897 /nfs/dbraw/zinc/12/68/97/1066126897.db2.gz ALVFSWWNTOUJNH-IRLDBZIGSA-N 1 2 455.603 3.094 20 30 JGEDLO C=CCOc1ccccc1Cn1c(C(C)C)nnc1N1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC001301530665 1066359248 /nfs/dbraw/zinc/35/92/48/1066359248.db2.gz YSVXAWDMOHTCHG-XMMPIXPASA-N 1 2 482.673 3.246 20 30 JGEDLO C=CCS(=O)(=O)CCn1c([C@@H](CC)c2ccccc2)nnc1N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC001301568823 1066395027 /nfs/dbraw/zinc/39/50/27/1066395027.db2.gz KMCZQKRGIGXSNI-YADHBBJMSA-N 1 2 457.644 3.095 20 30 JGEDLO C=CCS(=O)(=O)CCn1c([C@@H](CC)c2ccccc2)nnc1N1CC[N@H+]2CCCC[C@@H]2C1 ZINC001301568823 1066395044 /nfs/dbraw/zinc/39/50/44/1066395044.db2.gz KMCZQKRGIGXSNI-YADHBBJMSA-N 1 2 457.644 3.095 20 30 JGEDLO C=CCS(=O)(=O)CCn1c(CSc2ccc(Cl)cc2)nnc1N1CC[NH+](C(C)C)CC1 ZINC001301593092 1066432250 /nfs/dbraw/zinc/43/22/50/1066432250.db2.gz IIWNCUWVYLXSOZ-UHFFFAOYSA-N 1 2 484.091 3.355 20 30 JGEDLO COCCN(Cc1ccc(C#N)cc1)c1nnc(CC(C)(C)C)n1CC[N@@H+]1CCOC[C@H]1C ZINC001301774055 1066719260 /nfs/dbraw/zinc/71/92/60/1066719260.db2.gz PUXPNDSNGGUTIQ-HXUWFJFHSA-N 1 2 454.619 3.112 20 30 JGEDLO COCCN(Cc1ccc(C#N)cc1)c1nnc(CC(C)(C)C)n1CC[N@H+]1CCOC[C@H]1C ZINC001301774055 1066719274 /nfs/dbraw/zinc/71/92/74/1066719274.db2.gz PUXPNDSNGGUTIQ-HXUWFJFHSA-N 1 2 454.619 3.112 20 30 JGEDLO Cc1cccc(O[C@H](C)c2nnc(N3CCC(C#N)CC3)n2CC[N@@H+]2CCOC[C@H]2C)c1C ZINC001304022855 1067067389 /nfs/dbraw/zinc/06/73/89/1067067389.db2.gz YQKRSFOYTAUDEW-TZIWHRDSSA-N 1 2 452.603 3.496 20 30 JGEDLO Cc1cccc(O[C@H](C)c2nnc(N3CCC(C#N)CC3)n2CC[N@H+]2CCOC[C@H]2C)c1C ZINC001304022855 1067067403 /nfs/dbraw/zinc/06/74/03/1067067403.db2.gz YQKRSFOYTAUDEW-TZIWHRDSSA-N 1 2 452.603 3.496 20 30 JGEDLO CSC(C)(C)Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001302518447 1067137443 /nfs/dbraw/zinc/13/74/43/1067137443.db2.gz IAPQWGVHKFNXMP-LJQANCHMSA-N 1 2 481.670 3.091 20 30 JGEDLO CS[C@@H](C)Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001302548471 1067184805 /nfs/dbraw/zinc/18/48/05/1067184805.db2.gz PFJYBJQSJXIMDW-UGKGYDQZSA-N 1 2 453.660 3.173 20 30 JGEDLO Cc1ccc(C)c(OCc2nnc(N(C)C[C@H](C)C#N)n2C[C@]2([NH+]3CCOCC3)CCSC2)c1 ZINC001304284307 1067325844 /nfs/dbraw/zinc/32/58/44/1067325844.db2.gz QSWSLERKECZUJQ-CJFMBICVSA-N 1 2 484.670 3.278 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc(-c2ccccn2)n1Cc1ccc[nH+]c1N1CCOCC1 ZINC001303063805 1067599736 /nfs/dbraw/zinc/59/97/36/1067599736.db2.gz KEBUNLDRGIJQSE-UHFFFAOYSA-N 1 2 460.586 3.386 20 30 JGEDLO Cc1cn2c([nH+]1)[C@@H](Cn1c(-c3ccc(C#N)cc3)nnc1N(C)CC(=O)NC(C)(C)C)CCC2 ZINC001304607637 1067675215 /nfs/dbraw/zinc/67/52/15/1067675215.db2.gz CIZTYFUIMFRGHL-HXUWFJFHSA-N 1 2 460.586 3.250 20 30 JGEDLO Cc1nc(N2CCN(c3nnc(-c4cccc(C#N)c4)n3C[C@@](C)(O)CCC(C)C)CC2)cc[nH+]1 ZINC001304702625 1067774534 /nfs/dbraw/zinc/77/45/34/1067774534.db2.gz WLJPOJGELAWGKX-SANMLTNESA-N 1 2 474.613 3.429 20 30 JGEDLO CC(C)OCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+]([C@H](C)C(=O)NC2CCCC2)CC1 ZINC001303548421 1068075294 /nfs/dbraw/zinc/07/52/94/1068075294.db2.gz MFUMPVWXEGLLEY-OAQYLSRUSA-N 1 2 493.656 3.201 20 30 JGEDLO CC(C)SCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001303573991 1068099727 /nfs/dbraw/zinc/09/97/27/1068099727.db2.gz JPFHWXFPAMDHAW-HXUWFJFHSA-N 1 2 481.670 3.091 20 30 JGEDLO C[C@@H](Cn1c(COc2ccc(C#N)cc2)nnc1N(C)Cc1ccsc1)[NH+]1CCOCC1 ZINC001303735897 1068293838 /nfs/dbraw/zinc/29/38/38/1068293838.db2.gz DSEBYRMJXHBWSZ-SFHVURJKSA-N 1 2 452.584 3.147 20 30 JGEDLO CC[C@H](C)[C@@](C)(O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001305322543 1068541632 /nfs/dbraw/zinc/54/16/32/1068541632.db2.gz PFDGTIACGDXQMU-BVZFJXPGSA-N 1 2 460.586 3.039 20 30 JGEDLO CCC(CC)NC(=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1Cc1ccc(N2CCCCCC2)[nH+]c1 ZINC001305755602 1069207935 /nfs/dbraw/zinc/20/79/35/1069207935.db2.gz MXQIUBCQYYNCBL-RUZDIDTESA-N 1 2 482.608 3.462 20 30 JGEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(C#N)cc1C(=O)OC)CC2 ZINC001164657939 719355112 /nfs/dbraw/zinc/35/51/12/719355112.db2.gz AFSYPDDMNKXPQY-UHFFFAOYSA-N 1 2 456.550 3.435 20 30 JGEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(C#N)cc1C(=O)OC)CC2 ZINC001164657939 719355114 /nfs/dbraw/zinc/35/51/14/719355114.db2.gz AFSYPDDMNKXPQY-UHFFFAOYSA-N 1 2 456.550 3.435 20 30 JGEDLO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164679113 719527549 /nfs/dbraw/zinc/52/75/49/719527549.db2.gz SUINDIVLZVEWDP-OAQYLSRUSA-N 1 2 481.572 3.436 20 30 JGEDLO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164679113 719527566 /nfs/dbraw/zinc/52/75/66/719527566.db2.gz SUINDIVLZVEWDP-OAQYLSRUSA-N 1 2 481.572 3.436 20 30 JGEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc2cc(F)c(F)cc2c(Cl)c1C#N ZINC001164704905 719880917 /nfs/dbraw/zinc/88/09/17/719880917.db2.gz XEXKIDOCMCJCJU-DMZKTXOQSA-N 1 2 464.900 3.271 20 30 JGEDLO Cc1cccc2nc(Cl)c(C#N)c(N3Cc4ncn(C)c4[C@H](COCC[NH+]4CCOCC4)C3)c12 ZINC001164832166 720484221 /nfs/dbraw/zinc/48/42/21/720484221.db2.gz IVIVUWKOYXYPHS-SFHVURJKSA-N 1 2 481.000 3.254 20 30 JGEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1C[C@@H]2C[NH+](Cc3nccs3)C[C@H]2C1 ZINC001164786245 721416879 /nfs/dbraw/zinc/41/68/79/721416879.db2.gz ONFNVFSNBVMQEW-KBPBESRZSA-N 1 2 467.929 3.353 20 30 JGEDLO CSc1nc(-c2ccccc2)nc(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c1C#N ZINC001164916712 721788041 /nfs/dbraw/zinc/78/80/41/721788041.db2.gz SQBLMOOYCKCFOV-SANMLTNESA-N 1 2 488.617 3.240 20 30 JGEDLO CSc1nc(-c2ccccc2)nc(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c1C#N ZINC001164916712 721788042 /nfs/dbraw/zinc/78/80/42/721788042.db2.gz SQBLMOOYCKCFOV-SANMLTNESA-N 1 2 488.617 3.240 20 30 JGEDLO N#CCc1ccc(OCc2ccc(N3CCO[C@]4(C3)COCC[N@H+](Cc3cccnc3)C4)nc2)cc1 ZINC001164914171 721795437 /nfs/dbraw/zinc/79/54/37/721795437.db2.gz KKFITNOZIKASJA-MUUNZHRXSA-N 1 2 485.588 3.229 20 30 JGEDLO N#CCc1ccc(OCc2ccc(N3CCO[C@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)nc2)cc1 ZINC001164914171 721795438 /nfs/dbraw/zinc/79/54/38/721795438.db2.gz KKFITNOZIKASJA-MUUNZHRXSA-N 1 2 485.588 3.229 20 30 JGEDLO N#Cc1ccccc1Oc1nc(Cl)ncc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164915697 721800303 /nfs/dbraw/zinc/80/03/03/721800303.db2.gz YHLJXSWVLSBUHR-VWLOTQADSA-N 1 2 492.967 3.297 20 30 JGEDLO N#Cc1ccccc1Oc1nc(Cl)ncc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164915697 721800305 /nfs/dbraw/zinc/80/03/05/721800305.db2.gz YHLJXSWVLSBUHR-VWLOTQADSA-N 1 2 492.967 3.297 20 30 JGEDLO CN(CC[NH+]1CCOCC1)c1nnc(-c2cccc(C#N)c2)n1Cc1ccnc(C(F)(F)F)c1 ZINC001298736404 1064550567 /nfs/dbraw/zinc/55/05/67/1064550567.db2.gz FVSBYJNDCKDLSX-UHFFFAOYSA-N 1 2 471.487 3.047 20 30 JGEDLO CN(CC[NH+]1CCOCC1)c1nnc(COc2ccc(C#N)cc2)n1C[C@H]1CCCCC1(F)F ZINC001298740098 1064554596 /nfs/dbraw/zinc/55/45/96/1064554596.db2.gz BGLBNAMPZICFBO-HXUWFJFHSA-N 1 2 474.556 3.323 20 30 JGEDLO C=C(Br)Cn1c([C@H](C)Oc2ccc(F)cc2)nnc1N(C)CC[NH+]1CCOCC1 ZINC001300830584 1065562558 /nfs/dbraw/zinc/56/25/58/1065562558.db2.gz HFGNDGKJQUSMEK-INIZCTEOSA-N 1 2 468.371 3.234 20 30 JGEDLO C=C(Br)Cn1c([C@H]2CCOC2)nnc1N1CC[NH+](Cc2ccc(OC)c(F)c2)CC1 ZINC001300850225 1065593618 /nfs/dbraw/zinc/59/36/18/1065593618.db2.gz XSXGWMHRMUOVKS-KRWDZBQOSA-N 1 2 480.382 3.161 20 30 JGEDLO C=C(C)[C@@H]1OCC[C@H]1Cn1c(-c2ccccc2Br)nnc1N(C)CC[NH+]1CCOCC1 ZINC001300873407 1065649461 /nfs/dbraw/zinc/64/94/61/1065649461.db2.gz FYWZRLLKINCCBS-RXVVDRJESA-N 1 2 490.446 3.457 20 30 JGEDLO C=CCC(C)(C)Cn1c(-c2ccccn2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001301146103 1065982683 /nfs/dbraw/zinc/98/26/83/1065982683.db2.gz RQXCPOLEFGUCSN-FQEVSTJZSA-N 1 2 451.619 3.075 20 30 JGEDLO C=CCN(c1nnc(-c2ccc(Br)s2)n1CC[NH+]1CCN(C(C)=O)CC1)C1CC1 ZINC001301317070 1066115576 /nfs/dbraw/zinc/11/55/76/1066115576.db2.gz NWOXCYMVVLEVCM-UHFFFAOYSA-N 1 2 479.448 3.088 20 30 JGEDLO C=CCN(Cc1ccccc1F)c1nnc(C(=O)Nc2ccccn2)n1CC[N@@H+]1CCOC(C)(C)C1 ZINC001301349866 1066140028 /nfs/dbraw/zinc/14/00/28/1066140028.db2.gz PIIDJZYUBIMGPT-UHFFFAOYSA-N 1 2 493.587 3.368 20 30 JGEDLO C=CCN(Cc1ccccc1F)c1nnc(C(=O)Nc2ccccn2)n1CC[N@H+]1CCOC(C)(C)C1 ZINC001301349866 1066140032 /nfs/dbraw/zinc/14/00/32/1066140032.db2.gz PIIDJZYUBIMGPT-UHFFFAOYSA-N 1 2 493.587 3.368 20 30 JGEDLO C=CCN(Cc1ccccc1F)c1nnc(Cn2nc(C)cc2C)n1CC[N@H+]1CCOC[C@@H]1C ZINC001301354643 1066143835 /nfs/dbraw/zinc/14/38/35/1066143835.db2.gz FKMUZYIJQYMXBK-NRFANRHFSA-N 1 2 467.593 3.192 20 30 JGEDLO C=CCN(Cc1ccccc1F)c1nnc(Cn2nc(C)cc2C)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001301354643 1066143839 /nfs/dbraw/zinc/14/38/39/1066143839.db2.gz FKMUZYIJQYMXBK-NRFANRHFSA-N 1 2 467.593 3.192 20 30 JGEDLO C=CCN(CC=C)c1nnc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1C[C@H](C)[NH+]1CCOCC1 ZINC001301391729 1066176084 /nfs/dbraw/zinc/17/60/84/1066176084.db2.gz XPYCJGZCDATHJL-SFTDATJTSA-N 1 2 474.650 3.292 20 30 JGEDLO C=CCSCCn1c(-c2ccccc2OC)nnc1N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC001301604565 1066449983 /nfs/dbraw/zinc/44/99/83/1066449983.db2.gz VGVISDUKLDEKOX-OAQYLSRUSA-N 1 2 498.697 3.396 20 30 JGEDLO Cc1ccc(C)c(OCc2nnc(N(C)[C@@H](C)CC#N)n2C[C@@]2([NH+]3CCOCC3)CCSC2)c1 ZINC001304283565 1067324290 /nfs/dbraw/zinc/32/42/90/1067324290.db2.gz LQUWJYZMMAPXDK-OFVILXPXSA-N 1 2 484.670 3.420 20 30 JGEDLO Cc1ccc(C)c(OCc2nnc(N(C)[C@H](C)CC#N)n2C[C@]2([NH+]3CCOCC3)CCSC2)c1 ZINC001304283567 1067324533 /nfs/dbraw/zinc/32/45/33/1067324533.db2.gz LQUWJYZMMAPXDK-PXDATVDWSA-N 1 2 484.670 3.420 20 30 JGEDLO CSC[C@H]1CCCN1c1nnc(COc2ccc(C#N)cc2)n1CC[N@@H+]1CCN(C)C(C)(C)C1 ZINC001302708905 1067330863 /nfs/dbraw/zinc/33/08/63/1067330863.db2.gz FQRGUWURRSGHML-OAQYLSRUSA-N 1 2 483.686 3.087 20 30 JGEDLO CSC[C@H]1CCCN1c1nnc(COc2ccc(C#N)cc2)n1CC[N@H+]1CCN(C)C(C)(C)C1 ZINC001302708905 1067330876 /nfs/dbraw/zinc/33/08/76/1067330876.db2.gz FQRGUWURRSGHML-OAQYLSRUSA-N 1 2 483.686 3.087 20 30 JGEDLO CC(C)[C@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2CCCNc2cccc[nH+]2)CCO1 ZINC001302788506 1067380044 /nfs/dbraw/zinc/38/00/44/1067380044.db2.gz LLOVGSSTCUESCF-JOCHJYFZSA-N 1 2 461.570 3.487 20 30 JGEDLO C[C@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CCN(c2cccc[nH+]2)CC1)NC(=O)OC(C)(C)C ZINC001302871195 1067452198 /nfs/dbraw/zinc/45/21/98/1067452198.db2.gz WRANGLQVXMUGIL-LJQANCHMSA-N 1 2 488.596 3.452 20 30 JGEDLO CC(C)N1CC[NH+]([C@@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CCCOC(F)(F)F)C2)CC1 ZINC001303316641 1067843622 /nfs/dbraw/zinc/84/36/22/1067843622.db2.gz HJRHOJRZTVTQPC-OAQYLSRUSA-N 1 2 491.562 3.348 20 30 JGEDLO CC(C)NC(=O)CN(C)c1nnc(-c2cccc(C#N)c2)n1Cc1cc[nH+]c(N2CCCCC2)c1 ZINC001303436993 1067961361 /nfs/dbraw/zinc/96/13/61/1067961361.db2.gz UUNBQBMUGCASGO-UHFFFAOYSA-N 1 2 472.597 3.211 20 30 JGEDLO C[C@@H](CC#N)N(C)c1nnc([C@@H]2CCO[C@H]2C(C)(C)C)n1Cc1ccc[nH+]c1N1CCOCC1 ZINC001303643609 1068171035 /nfs/dbraw/zinc/17/10/35/1068171035.db2.gz ZKHZLHBFEJMUQB-CEWLAPEOSA-N 1 2 467.618 3.215 20 30 JGEDLO CC[C@@H](C)[C@](C)(O)Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](Cc2cc(C)no2)CC1 ZINC001305321797 1068540149 /nfs/dbraw/zinc/54/01/49/1068540149.db2.gz HVCPZBKLOAIDFB-IQGLISFBSA-N 1 2 463.586 3.233 20 30 JGEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1cnc(Cl)nc1Oc1cccc(C#N)c1 ZINC001164704904 719878338 /nfs/dbraw/zinc/87/83/38/719878338.db2.gz XENSZGXOLMYRIS-UZUQRXQVSA-N 1 2 471.945 3.027 20 30 JGEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCc2c([nH+]cn2C(C)C)[C@H]1CNC(C)=O ZINC001164722800 720314858 /nfs/dbraw/zinc/31/48/58/720314858.db2.gz LUFLYWZHOIBKMB-QGZVFWFLSA-N 1 2 494.930 3.346 20 30 JGEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(Cl)c(Cl)cc4C#N)CC3)C2=O)cs1 ZINC001164821170 720369676 /nfs/dbraw/zinc/36/96/76/720369676.db2.gz YVVDZFDJTMODDY-UHFFFAOYSA-N 1 2 465.410 3.338 20 30 JGEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(Cl)c(Cl)cc4C#N)CC3)C2=O)cs1 ZINC001164821170 720369681 /nfs/dbraw/zinc/36/96/81/720369681.db2.gz YVVDZFDJTMODDY-UHFFFAOYSA-N 1 2 465.410 3.338 20 30 JGEDLO N#Cc1cccc(Oc2nc(Cl)ncc2N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c1 ZINC001164913413 721800436 /nfs/dbraw/zinc/80/04/36/721800436.db2.gz CVHTUGCNCHMTOJ-VWLOTQADSA-N 1 2 492.967 3.297 20 30 JGEDLO N#Cc1cccc(Oc2nc(Cl)ncc2N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c1 ZINC001164913413 721800438 /nfs/dbraw/zinc/80/04/38/721800438.db2.gz CVHTUGCNCHMTOJ-VWLOTQADSA-N 1 2 492.967 3.297 20 30 JGEDLO C=C(Br)Cn1c(-c2cccc(OC)c2)nnc1N1CC[NH+](Cc2cc(C)no2)CC1 ZINC001300830078 1065560896 /nfs/dbraw/zinc/56/08/96/1065560896.db2.gz OXXHBRXPOGGZHZ-UHFFFAOYSA-N 1 2 473.375 3.481 20 30 JGEDLO C=C(Br)Cn1c(-c2cccc(C)n2)nnc1N1CC[C@@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001300844425 1065584908 /nfs/dbraw/zinc/58/49/08/1065584908.db2.gz MCCVZJGLZRRDIR-LJQANCHMSA-N 1 2 474.451 3.162 20 30 JGEDLO C=CCC(C)(C)Cn1c(-c2ccccn2)nnc1N1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC001301146010 1065982603 /nfs/dbraw/zinc/98/26/03/1065982603.db2.gz PCMDQAYOSKJFJA-JOCHJYFZSA-N 1 2 467.662 3.174 20 30 JGEDLO C=CCC(C)(C)Cn1c(-c2ccccn2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001301146104 1065983304 /nfs/dbraw/zinc/98/33/04/1065983304.db2.gz RQXCPOLEFGUCSN-HXUWFJFHSA-N 1 2 451.619 3.075 20 30 JGEDLO C=CCN(C)c1nnc(-c2ccc(OCC)c(OC)c2)n1Cc1ccc(N2CCOCC2)[nH+]c1 ZINC001301281813 1066090426 /nfs/dbraw/zinc/09/04/26/1066090426.db2.gz ZOMYZWIHRFAWAS-UHFFFAOYSA-N 1 2 464.570 3.255 20 30 JGEDLO C=CCN(c1nnc(CSc2ccc(C)cc2)n1CC[NH+]1CCN(C(C)=O)CC1)C1CC1 ZINC001301331155 1066122962 /nfs/dbraw/zinc/12/29/62/1066122962.db2.gz FVCMIICHBGBAOV-UHFFFAOYSA-N 1 2 454.644 3.198 20 30 JGEDLO C=CCN(Cc1cccc(C#N)c1)c1nnc(Cc2ccccn2)n1C[C@H](C)[NH+]1CCOCC1 ZINC001301342028 1066131666 /nfs/dbraw/zinc/13/16/66/1066131666.db2.gz RAWOSFJVQKOFJC-NRFANRHFSA-N 1 2 457.582 3.049 20 30 JGEDLO C=CCN(Cc1cccc(C#N)c1)c1nnc(Cc2ccsc2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001301342651 1066132708 /nfs/dbraw/zinc/13/27/08/1066132708.db2.gz ZPYVIFQABVNWPU-UHFFFAOYSA-N 1 2 489.649 3.159 20 30 JGEDLO C=CCn1c(-c2ccc(Br)cc2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC001301436002 1066236565 /nfs/dbraw/zinc/23/65/65/1066236565.db2.gz GPPAGQKZIQBBEI-SFHVURJKSA-N 1 2 487.446 3.417 20 30 JGEDLO C[C@@H](C#N)CN(C)c1nnc(Cc2c(F)cccc2F)n1Cc1ccc[nH+]c1N1CCOCC1 ZINC001301974945 1066280186 /nfs/dbraw/zinc/28/01/86/1066280186.db2.gz RYJGJMQSRKECPA-KRWDZBQOSA-N 1 2 467.524 3.023 20 30 JGEDLO C[C@H](C#N)CN(C)c1nnc(Cc2c(F)cccc2F)n1Cc1ccc[nH+]c1N1CCOCC1 ZINC001301974946 1066280135 /nfs/dbraw/zinc/28/01/35/1066280135.db2.gz RYJGJMQSRKECPA-QGZVFWFLSA-N 1 2 467.524 3.023 20 30 JGEDLO C=CCNC(=O)Cn1c([C@H](C)Oc2cccc(C)c2C)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1 ZINC001301480469 1066301735 /nfs/dbraw/zinc/30/17/35/1066301735.db2.gz AAEHNIUSTYVJCM-FQEVSTJZSA-N 1 2 489.624 3.361 20 30 JGEDLO C=CCNC(=O)Cn1c(COc2cc(C)ccc2C(C)C)nnc1N1CCN(c2cccc[nH+]2)CC1 ZINC001301514512 1066342596 /nfs/dbraw/zinc/34/25/96/1066342596.db2.gz JZSHMJMODNZMKG-UHFFFAOYSA-N 1 2 489.624 3.313 20 30 JGEDLO C=CCO[C@@H]1CCN(c2nnc(CC(C)(C)C)n2C[C@@H]2CCCN2c2cc(NC)[nH+]cn2)C1 ZINC001301555551 1066382998 /nfs/dbraw/zinc/38/29/98/1066382998.db2.gz CRALWCYMXLEEEJ-RBUKOAKNSA-N 1 2 454.623 3.149 20 30 JGEDLO C=CCO[C@@H]1CCN(c2nnc(CC(C)(C)C)n2C[C@@H]2CCCN2c2cc(NC)nc[nH+]2)C1 ZINC001301555551 1066383012 /nfs/dbraw/zinc/38/30/12/1066383012.db2.gz CRALWCYMXLEEEJ-RBUKOAKNSA-N 1 2 454.623 3.149 20 30 JGEDLO C=CCS(=O)(=O)CCn1c(C2CCCC2)nnc1N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC001301587379 1066424135 /nfs/dbraw/zinc/42/41/35/1066424135.db2.gz YYZPJLSXDTYXNI-UHFFFAOYSA-N 1 2 482.654 3.120 20 30 JGEDLO C=CCS(=O)(=O)CCn1c(C2CCCC2)nnc1N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC001301587379 1066424142 /nfs/dbraw/zinc/42/41/42/1066424142.db2.gz YYZPJLSXDTYXNI-UHFFFAOYSA-N 1 2 482.654 3.120 20 30 JGEDLO C=CCSCCn1c(CNC(=O)c2cccs2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1 ZINC001301617762 1066469357 /nfs/dbraw/zinc/46/93/57/1066469357.db2.gz HAELVIZADYUHDH-UHFFFAOYSA-N 1 2 483.667 3.213 20 30 JGEDLO COCCN(Cc1ccc(C#N)cc1)c1nnc(C)n1C[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC001301772661 1066716657 /nfs/dbraw/zinc/71/66/57/1066716657.db2.gz MFEKJVBOLCBOJJ-QFIPXVFZSA-N 1 2 466.611 3.246 20 30 JGEDLO CS[C@@H](C)Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001302548469 1067184601 /nfs/dbraw/zinc/18/46/01/1067184601.db2.gz PFJYBJQSJXIMDW-SIKLNZKXSA-N 1 2 453.660 3.173 20 30 JGEDLO C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1C[N@H+](Cc2cccc(C)c2)CCO1 ZINC001302562461 1067202335 /nfs/dbraw/zinc/20/23/35/1067202335.db2.gz QCQYAFTUFIVXDX-VQTJNVASSA-N 1 2 451.995 3.348 20 30 JGEDLO C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1C[N@@H+](Cc2cccc(C)c2)CCO1 ZINC001302562461 1067202347 /nfs/dbraw/zinc/20/23/47/1067202347.db2.gz QCQYAFTUFIVXDX-VQTJNVASSA-N 1 2 451.995 3.348 20 30 JGEDLO Cc1cc(C)cc(OCc2nnc(N3CCC[C@](C)(C#N)C3)n2C[C@H](C)[NH+]2CCOCC2)c1 ZINC001304176831 1067226084 /nfs/dbraw/zinc/22/60/84/1067226084.db2.gz LEDZUYYHAFZYME-SQJMNOBHSA-N 1 2 452.603 3.325 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc([C@H]2CCCO2)n1C[C@]1([NH+]2CCOCC2)CCSC1 ZINC001303066794 1067601885 /nfs/dbraw/zinc/60/18/85/1067601885.db2.gz PUHUKLDEQKLHKL-NFBKMPQASA-N 1 2 462.664 3.104 20 30 JGEDLO C[C@@H](CC#N)N(C)c1nnc(CNC(=O)c2cccs2)n1C[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC001303643279 1068170964 /nfs/dbraw/zinc/17/09/64/1068170964.db2.gz RSUGIYIGSFSCPO-PZJWPPBQSA-N 1 2 493.637 3.081 20 30 JGEDLO C[C@@H](Oc1ccc(F)cc1)c1nnc(N2CCC(C)(C#N)CC2)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001303895983 1068534893 /nfs/dbraw/zinc/53/48/93/1068534893.db2.gz VPQUAFWILZDLFF-RBUKOAKNSA-N 1 2 456.566 3.408 20 30 JGEDLO C[C@@H](Oc1ccc(F)cc1)c1nnc(N2CCC(C)(C#N)CC2)n1CC[N@H+]1CCOC[C@@H]1C ZINC001303895983 1068534900 /nfs/dbraw/zinc/53/49/00/1068534900.db2.gz VPQUAFWILZDLFF-RBUKOAKNSA-N 1 2 456.566 3.408 20 30 JGEDLO CC[C@@H](C)CN(C)c1nnc(COc2ccc(C#N)cc2)n1C[C@@]1([NH+]2CCOCC2)CCSC1 ZINC001305594451 1068860872 /nfs/dbraw/zinc/86/08/72/1068860872.db2.gz WIPOJERUBFHIGH-NLFFAJNJSA-N 1 2 484.670 3.419 20 30 JGEDLO CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC001164637761 719236614 /nfs/dbraw/zinc/23/66/14/719236614.db2.gz MSSJKLOTXFWJSW-YGKZAACZSA-N 1 2 492.605 3.156 20 30 JGEDLO CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC001164637761 719236618 /nfs/dbraw/zinc/23/66/18/719236618.db2.gz MSSJKLOTXFWJSW-YGKZAACZSA-N 1 2 492.605 3.156 20 30 JGEDLO CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC001164637757 719236867 /nfs/dbraw/zinc/23/68/67/719236867.db2.gz MSSJKLOTXFWJSW-SEPYTNNBSA-N 1 2 492.605 3.156 20 30 JGEDLO CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC001164637757 719236869 /nfs/dbraw/zinc/23/68/69/719236869.db2.gz MSSJKLOTXFWJSW-SEPYTNNBSA-N 1 2 492.605 3.156 20 30 JGEDLO CCOC(=O)c1cc(C)nc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c1C#N ZINC001164674485 719499225 /nfs/dbraw/zinc/49/92/25/719499225.db2.gz YGWVHIFZBPJFOA-UHFFFAOYSA-N 1 2 452.530 3.449 20 30 JGEDLO CCOC(=O)c1cc(C)nc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c1C#N ZINC001164674485 719499229 /nfs/dbraw/zinc/49/92/29/719499229.db2.gz YGWVHIFZBPJFOA-UHFFFAOYSA-N 1 2 452.530 3.449 20 30 JGEDLO N#CCc1ccc(OCc2ccc(N3CCO[C@@]4(C3)COCC[N@H+](Cc3cccnc3)C4)nc2)cc1 ZINC001164914173 721795410 /nfs/dbraw/zinc/79/54/10/721795410.db2.gz KKFITNOZIKASJA-NDEPHWFRSA-N 1 2 485.588 3.229 20 30 JGEDLO N#CCc1ccc(OCc2ccc(N3CCO[C@@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)nc2)cc1 ZINC001164914173 721795412 /nfs/dbraw/zinc/79/54/12/721795412.db2.gz KKFITNOZIKASJA-NDEPHWFRSA-N 1 2 485.588 3.229 20 30 JGEDLO Cc1ccc(OCc2nnc(N(C)[C@@H](C)CC#N)n2C[C@]2([NH+]3CCOCC3)CCSC2)cc1C ZINC001492310423 1065390036 /nfs/dbraw/zinc/39/00/36/1065390036.db2.gz FDXDRQJPOPGDBP-SQJMNOBHSA-N 1 2 484.670 3.420 20 30 JGEDLO Cc1ccc(SCc2nnc(N3CC[C@@](F)(C#N)C3)n2CC(C)(C)[NH+]2CCOCC2)cc1 ZINC001492459967 1065507959 /nfs/dbraw/zinc/50/79/59/1065507959.db2.gz LTISZSDYCYDJIV-HSZRJFAPSA-N 1 2 458.607 3.432 20 30 JGEDLO C=C(Br)Cn1c(-c2cccn2C)nnc1N1CC[NH+](Cc2cnc(C)s2)CC1 ZINC001300839674 1065576432 /nfs/dbraw/zinc/57/64/32/1065576432.db2.gz NKFHMIXVXWVFAK-UHFFFAOYSA-N 1 2 462.421 3.279 20 30 JGEDLO C=C(C)[C@H]1OCC[C@H]1Cn1c(-c2ccccc2Br)nnc1N(C)CC[NH+]1CCOCC1 ZINC001300873404 1065649347 /nfs/dbraw/zinc/64/93/47/1065649347.db2.gz FYWZRLLKINCCBS-GHTZIAJQSA-N 1 2 490.446 3.457 20 30 JGEDLO C=C(C)CN(CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@H](C)[N@@H+]1CCc2ccccc2C1 ZINC001300914397 1065714042 /nfs/dbraw/zinc/71/40/42/1065714042.db2.gz CVXGOAIPBXPYFN-KNQAVFIVSA-N 1 2 457.644 3.029 20 30 JGEDLO C=C(C)CN(CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@H](C)[N@H+]1CCc2ccccc2C1 ZINC001300914397 1065714051 /nfs/dbraw/zinc/71/40/51/1065714051.db2.gz CVXGOAIPBXPYFN-KNQAVFIVSA-N 1 2 457.644 3.029 20 30 JGEDLO C=C(C)Cn1c(-c2ccc(OC(C)C)c(OC)c2)nnc1N1CC[NH+]([C@@H](C)C(=O)NC2CC2)CC1 ZINC001300939170 1065742039 /nfs/dbraw/zinc/74/20/39/1065742039.db2.gz QUXGGNCJNXWSFL-IBGZPJMESA-N 1 2 482.629 3.106 20 30 JGEDLO C=C(Cl)Cn1c(-c2ccc(CC)cc2)nnc1N1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC001301026869 1065864071 /nfs/dbraw/zinc/86/40/71/1065864071.db2.gz CEATVUGNQXMIDS-HSZRJFAPSA-N 1 2 473.065 3.491 20 30 JGEDLO C=C(Cl)Cn1c(-c2ccc(CC)cc2)nnc1N1CC[NH+](C[C@H]2CN(C(C)C)CCO2)CC1 ZINC001301026870 1065864147 /nfs/dbraw/zinc/86/41/47/1065864147.db2.gz CEATVUGNQXMIDS-QHCPKHFHSA-N 1 2 473.065 3.491 20 30 JGEDLO C=C(Cl)Cn1c(COc2cc(C)cc(C)c2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001301052162 1065900605 /nfs/dbraw/zinc/90/06/05/1065900605.db2.gz VQACLXLVTCEVJY-OAQYLSRUSA-N 1 2 487.048 3.359 20 30 JGEDLO C=CCC(C)(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[NH+](CCc2cccs2)CC1 ZINC001301151741 1065987896 /nfs/dbraw/zinc/98/78/96/1065987896.db2.gz QCPLCGXUTBMWQC-IBGZPJMESA-N 1 2 477.700 3.209 20 30 JGEDLO C=CCCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[NH+](Cc2ccccc2C)CC1 ZINC001301188499 1066017896 /nfs/dbraw/zinc/01/78/96/1066017896.db2.gz KUKFSTJKYLXVCR-QFIPXVFZSA-N 1 2 457.644 3.167 20 30 JGEDLO C=CCCOCCn1c(-c2ccc[nH]2)nnc1N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001301249697 1066066806 /nfs/dbraw/zinc/06/68/06/1066066806.db2.gz XDYMNBUOTYKEST-UHFFFAOYSA-N 1 2 450.591 3.414 20 30 JGEDLO C=CCN(C)c1nnc(COc2ccc(Cl)cc2)n1Cc1ccc[nH+]c1N1CCOCC1 ZINC001301308532 1066111829 /nfs/dbraw/zinc/11/18/29/1066111829.db2.gz GEBQLXOFRRGWLD-UHFFFAOYSA-N 1 2 454.962 3.413 20 30 JGEDLO C=CCN(Cc1ccc(OC)cc1)c1nnc(-c2cnn(C)c2)n1Cc1ccc(N(C)C)[nH+]c1 ZINC001301337646 1066127261 /nfs/dbraw/zinc/12/72/61/1066127261.db2.gz JXDTWXHTKHJURK-UHFFFAOYSA-N 1 2 458.570 3.389 20 30 JGEDLO C=CCN(Cc1ccccc1F)c1nnc(Cc2ccncc2)n1CC[N@H+]1CCOC[C@@H]1C ZINC001301354486 1066143109 /nfs/dbraw/zinc/14/31/09/1066143109.db2.gz BHRJZYHYYTWJHK-FQEVSTJZSA-N 1 2 450.562 3.316 20 30 JGEDLO C=CCN(Cc1ccccc1F)c1nnc(Cc2ccncc2)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001301354486 1066143115 /nfs/dbraw/zinc/14/31/15/1066143115.db2.gz BHRJZYHYYTWJHK-FQEVSTJZSA-N 1 2 450.562 3.316 20 30 JGEDLO C=CCN(CC=C)c1nnc(-c2sc(N3CCOCC3)nc2C)n1Cc1c[nH+]ccc1OC ZINC001301373543 1066167486 /nfs/dbraw/zinc/16/74/86/1066167486.db2.gz YDYBRKGDPMOXGH-UHFFFAOYSA-N 1 2 467.599 3.177 20 30 JGEDLO C=CCN(CC=C)c1nnc(C2CCN(c3ncccn3)CC2)n1Cc1ccc(N(C)C)[nH+]c1 ZINC001301391190 1066176094 /nfs/dbraw/zinc/17/60/94/1066176094.db2.gz RKGVRUSDVCUZML-UHFFFAOYSA-N 1 2 459.602 3.140 20 30 JGEDLO C=CCNC(=O)Cn1c([C@@H](C)Oc2cccc(C)c2C)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1 ZINC001301480470 1066301926 /nfs/dbraw/zinc/30/19/26/1066301926.db2.gz AAEHNIUSTYVJCM-HXUWFJFHSA-N 1 2 489.624 3.361 20 30 JGEDLO C=CCO[C@H]1CCN(c2nnc(C(=O)Nc3ccc(C)c(C)c3)n2CC(C)(C)[NH+]2CCOCC2)C1 ZINC001301535940 1066363586 /nfs/dbraw/zinc/36/35/86/1066363586.db2.gz PUBCZAOJAPGUSU-QFIPXVFZSA-N 1 2 482.629 3.039 20 30 JGEDLO C=CCO[C@@H]1CCN(c2nnc([C@@H](C)Oc3ccc(F)cc3)n2CC(C)(C)[NH+]2CCOCC2)C1 ZINC001301538331 1066366181 /nfs/dbraw/zinc/36/61/81/1066366181.db2.gz HCXCJVQLQWLDDF-DENIHFKCSA-N 1 2 473.593 3.449 20 30 JGEDLO C=CCS(=O)(=O)CCn1c(-c2ccccc2C)nnc1N1CC[NH+](CCc2cccs2)CC1 ZINC001301576764 1066405910 /nfs/dbraw/zinc/40/59/10/1066405910.db2.gz BEBOZNOARQQAGK-UHFFFAOYSA-N 1 2 485.679 3.281 20 30 JGEDLO C=CCS(=O)(=O)CCn1c(-c2ccc(Cl)cc2Cl)nnc1N1CC[N@@H+](CC)[C@@H](C)C1 ZINC001301578209 1066410772 /nfs/dbraw/zinc/41/07/72/1066410772.db2.gz ZOPPFSRNKDHWSM-HNNXBMFYSA-N 1 2 472.442 3.383 20 30 JGEDLO C=CCS(=O)(=O)CCn1c(-c2ccc(Cl)cc2Cl)nnc1N1CC[N@H+](CC)[C@@H](C)C1 ZINC001301578209 1066410780 /nfs/dbraw/zinc/41/07/80/1066410780.db2.gz ZOPPFSRNKDHWSM-HNNXBMFYSA-N 1 2 472.442 3.383 20 30 JGEDLO C=CCSCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC001301601233 1066445330 /nfs/dbraw/zinc/44/53/30/1066445330.db2.gz ONRHGRQRZLFQQO-OAQYLSRUSA-N 1 2 493.681 3.259 20 30 JGEDLO CC(=O)N(C)C1CCN(c2nnc(COc3ccc(C#N)cc3)n2CCCNc2cccc[nH+]2)CC1 ZINC001301643692 1066507887 /nfs/dbraw/zinc/50/78/87/1066507887.db2.gz GMGSRWALGFXSFZ-UHFFFAOYSA-N 1 2 488.596 3.073 20 30 JGEDLO CC1(C)COCC[N@@H+]1CCn1c(COc2ccc(Cl)cc2)nnc1N1CC[C@@](F)(C#N)C1 ZINC001303981518 1067028814 /nfs/dbraw/zinc/02/88/14/1067028814.db2.gz KQXUBZGPMHSUCR-JOCHJYFZSA-N 1 2 462.957 3.063 20 30 JGEDLO CC1(C)COCC[N@H+]1CCn1c(COc2ccc(Cl)cc2)nnc1N1CC[C@@](F)(C#N)C1 ZINC001303981518 1067028827 /nfs/dbraw/zinc/02/88/27/1067028827.db2.gz KQXUBZGPMHSUCR-JOCHJYFZSA-N 1 2 462.957 3.063 20 30 JGEDLO Cc1cccc(O[C@H](C)c2nnc(N3CCC(C#N)CC3)n2CC[N@@H+]2CCOC[C@@H]2C)c1C ZINC001304022854 1067067147 /nfs/dbraw/zinc/06/71/47/1067067147.db2.gz YQKRSFOYTAUDEW-PZJWPPBQSA-N 1 2 452.603 3.496 20 30 JGEDLO Cc1cccc(O[C@H](C)c2nnc(N3CCC(C#N)CC3)n2CC[N@H+]2CCOC[C@@H]2C)c1C ZINC001304022854 1067067158 /nfs/dbraw/zinc/06/71/58/1067067158.db2.gz YQKRSFOYTAUDEW-PZJWPPBQSA-N 1 2 452.603 3.496 20 30 JGEDLO CSC(C)(C)Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001302518446 1067137488 /nfs/dbraw/zinc/13/74/88/1067137488.db2.gz IAPQWGVHKFNXMP-IBGZPJMESA-N 1 2 481.670 3.091 20 30 JGEDLO CS[C@H](C)Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001302548467 1067184637 /nfs/dbraw/zinc/18/46/37/1067184637.db2.gz PFJYBJQSJXIMDW-KNQAVFIVSA-N 1 2 453.660 3.173 20 30 JGEDLO C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1C[N@H+](Cc2cccc(C)c2)CCO1 ZINC001302562457 1067202214 /nfs/dbraw/zinc/20/22/14/1067202214.db2.gz QCQYAFTUFIVXDX-PMACEKPBSA-N 1 2 451.995 3.348 20 30 JGEDLO C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1C[N@@H+](Cc2cccc(C)c2)CCO1 ZINC001302562457 1067202219 /nfs/dbraw/zinc/20/22/19/1067202219.db2.gz QCQYAFTUFIVXDX-PMACEKPBSA-N 1 2 451.995 3.348 20 30 JGEDLO Cc1cccc(CCCn2c(C(=O)NC(C)C)nnc2N2CCO[C@H](c3cccc(C#N)c3)C2)[nH+]1 ZINC001304483842 1067562969 /nfs/dbraw/zinc/56/29/69/1067562969.db2.gz XIOOLJULVCYLJU-QHCPKHFHSA-N 1 2 473.581 3.202 20 30 JGEDLO CC(C)CCCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001303029852 1067579312 /nfs/dbraw/zinc/57/93/12/1067579312.db2.gz PGLQBBJATHZHLU-OAQYLSRUSA-N 1 2 463.630 3.386 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc(-c2ccccn2)n1Cc1ccc(N2CCOCC2)[nH+]c1 ZINC001303063324 1067598989 /nfs/dbraw/zinc/59/89/89/1067598989.db2.gz DMAGWHPGHFLRHD-UHFFFAOYSA-N 1 2 460.586 3.386 20 30 JGEDLO CC(C)OC[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2CCCNc2cccc[nH+]2)CCO1 ZINC001303532263 1068062283 /nfs/dbraw/zinc/06/22/83/1068062283.db2.gz YHYPAWZOIQYQQE-JOCHJYFZSA-N 1 2 461.570 3.344 20 30 JGEDLO C[C@@H](CC#N)N(C)c1nnc(CNC(=O)c2cccs2)n1C[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC001303643278 1068170500 /nfs/dbraw/zinc/17/05/00/1068170500.db2.gz RSUGIYIGSFSCPO-FPOVZHCZSA-N 1 2 493.637 3.081 20 30 JGEDLO C[C@H](CC#N)N(C)c1nnc([C@@H]2CCO[C@H]2C(C)(C)C)n1Cc1ccc[nH+]c1N1CCOCC1 ZINC001303643610 1068170950 /nfs/dbraw/zinc/17/09/50/1068170950.db2.gz ZKHZLHBFEJMUQB-HMXCVIKNSA-N 1 2 467.618 3.215 20 30 JGEDLO C[C@@H](Oc1ccc(F)cc1)c1nnc(N2CCC(C)(C#N)CC2)n1CC[N@@H+]1CCOC[C@H]1C ZINC001303895984 1068534827 /nfs/dbraw/zinc/53/48/27/1068534827.db2.gz VPQUAFWILZDLFF-RTBURBONSA-N 1 2 456.566 3.408 20 30 JGEDLO C[C@@H](Oc1ccc(F)cc1)c1nnc(N2CCC(C)(C#N)CC2)n1CC[N@H+]1CCOC[C@H]1C ZINC001303895984 1068534835 /nfs/dbraw/zinc/53/48/35/1068534835.db2.gz VPQUAFWILZDLFF-RTBURBONSA-N 1 2 456.566 3.408 20 30 JGEDLO N#Cc1cccc(N2CCOC[C@]3(CCCN(c4ncnc5c4C[N@H+](Cc4ccccc4)CC5)C3)C2)n1 ZINC001164663881 719358205 /nfs/dbraw/zinc/35/82/05/719358205.db2.gz IESLHDWTKHKWAX-GDLZYMKVSA-N 1 2 495.631 3.425 20 30 JGEDLO N#Cc1cccc(N2CCOC[C@]3(CCCN(c4ncnc5c4C[N@@H+](Cc4ccccc4)CC5)C3)C2)n1 ZINC001164663881 719358208 /nfs/dbraw/zinc/35/82/08/719358208.db2.gz IESLHDWTKHKWAX-GDLZYMKVSA-N 1 2 495.631 3.425 20 30 JGEDLO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164671722 719523903 /nfs/dbraw/zinc/52/39/03/719523903.db2.gz JAHRPZNQMUFIFH-NRFANRHFSA-N 1 2 489.551 3.420 20 30 JGEDLO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164671722 719523909 /nfs/dbraw/zinc/52/39/09/719523909.db2.gz JAHRPZNQMUFIFH-NRFANRHFSA-N 1 2 489.551 3.420 20 30 JGEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1cnc(Cl)nc1Oc1ccc(C#N)cc1 ZINC001164704403 719878148 /nfs/dbraw/zinc/87/81/48/719878148.db2.gz WNYDRUQUQMQMMC-HXOBKFHXSA-N 1 2 471.945 3.027 20 30 JGEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1cnc(Cl)nc1Oc1ccccc1C#N ZINC001164704274 719878365 /nfs/dbraw/zinc/87/83/65/719878365.db2.gz UVQPOVXOFMKEBX-SBUREZEXSA-N 1 2 471.945 3.027 20 30 JGEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ccc(C5(C#N)CCC5)cn4)CC3)C2=O)cs1 ZINC001164820973 720370022 /nfs/dbraw/zinc/37/00/22/720370022.db2.gz VENKWKOKVWGYGK-UHFFFAOYSA-N 1 2 450.612 3.105 20 30 JGEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ccc(C5(C#N)CCC5)cn4)CC3)C2=O)cs1 ZINC001164820973 720370031 /nfs/dbraw/zinc/37/00/31/720370031.db2.gz VENKWKOKVWGYGK-UHFFFAOYSA-N 1 2 450.612 3.105 20 30 JGEDLO Cc1c(F)ccc2nc(Cl)c(C#N)c(N3Cc4ncn(C)c4[C@H](COCC[NH+]4CCOCC4)C3)c12 ZINC001164835446 720484485 /nfs/dbraw/zinc/48/44/85/720484485.db2.gz YENZAOGDCQYYSW-KRWDZBQOSA-N 1 2 498.990 3.394 20 30 JGEDLO COc1cc(C(F)(F)N2Cc3c[nH+]cn3C[C@H](COc3cccnc3)C2)c(C#N)c(Cl)n1 ZINC001164771049 721274682 /nfs/dbraw/zinc/27/46/82/721274682.db2.gz YZWZPCIFLADEAI-AWEZNQCLSA-N 1 2 460.872 3.467 20 30 JGEDLO Cc1cnc(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c(C#C[Si](C)(C)C)c1 ZINC001164917100 721791129 /nfs/dbraw/zinc/79/11/29/721791129.db2.gz WUPSSFHEHNQHSQ-VWLOTQADSA-N 1 2 450.659 3.122 20 30 JGEDLO Cc1cnc(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c(C#C[Si](C)(C)C)c1 ZINC001164917100 721791131 /nfs/dbraw/zinc/79/11/31/721791131.db2.gz WUPSSFHEHNQHSQ-VWLOTQADSA-N 1 2 450.659 3.122 20 30 JGEDLO N#Cc1c(Cl)c2ccc(F)cc2nc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164913174 721801651 /nfs/dbraw/zinc/80/16/51/721801651.db2.gz AHWSYOSZJTWLKC-DEOSSOPVSA-N 1 2 467.932 3.402 20 30 JGEDLO N#Cc1c(Cl)c2ccc(F)cc2nc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164913174 721801652 /nfs/dbraw/zinc/80/16/52/721801652.db2.gz AHWSYOSZJTWLKC-DEOSSOPVSA-N 1 2 467.932 3.402 20 30 JGEDLO CN(CC[NH+]1CCOCC1)c1nnc(-c2ccc(C#N)cc2)n1CCCc1ccnc(C(C)(C)C)n1 ZINC001298733416 1064549117 /nfs/dbraw/zinc/54/91/17/1064549117.db2.gz PIVZCSBBQUGOBD-UHFFFAOYSA-N 1 2 488.640 3.305 20 30 JGEDLO COc1cc(-c2nnc(N(C)[C@@H](C)CC#N)n2Cc2ccc(N(C)C)[nH+]c2)cc(OC)c1OC ZINC001299837858 1065032186 /nfs/dbraw/zinc/03/21/86/1065032186.db2.gz VRJWLAQKEGTCIW-INIZCTEOSA-N 1 2 465.558 3.219 20 30 JGEDLO C=C(Br)Cn1c([C@@H](C)OCCOC)nnc1N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC001300830818 1065563192 /nfs/dbraw/zinc/56/31/92/1065563192.db2.gz LUMZYKVMIXLZHU-QGZVFWFLSA-N 1 2 482.398 3.372 20 30 JGEDLO C=C(Br)Cn1c(-c2ccccc2)nnc1N1CC[NH+]([C@H](C)C(=O)NC2CCCC2)CC1 ZINC001300837844 1065573703 /nfs/dbraw/zinc/57/37/03/1065573703.db2.gz WQPIOCYZEYXTGP-GOSISDBHSA-N 1 2 487.446 3.423 20 30 JGEDLO C=C(C)Cn1c(-c2ccccc2Br)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001300945176 1065748328 /nfs/dbraw/zinc/74/83/28/1065748328.db2.gz VZRVWEFYFUJTAB-SFHVURJKSA-N 1 2 487.446 3.417 20 30 JGEDLO C=C(C)Cn1c([C@H]2OCC[C@H]2COC)nnc1N(C)C[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC001300972200 1065781769 /nfs/dbraw/zinc/78/17/69/1065781769.db2.gz IKGXZPMQPFTCSM-ZJOUEHCJSA-N 1 2 461.632 3.149 20 30 JGEDLO C=CCC(C)(C)Cn1c(-c2ccccn2)nnc1N1CC[NH+](C[C@H]2CN(C(C)C)CCO2)CC1 ZINC001301146011 1065982931 /nfs/dbraw/zinc/98/29/31/1065982931.db2.gz PCMDQAYOSKJFJA-QFIPXVFZSA-N 1 2 467.662 3.174 20 30 JGEDLO C=CCC(C)(C)Cn1c(CNC(=O)c2cccs2)nnc1N1CC[NH+](Cc2cc(C)no2)CC1 ZINC001301160241 1065996117 /nfs/dbraw/zinc/99/61/17/1065996117.db2.gz OJJGGXIJQNVZQJ-UHFFFAOYSA-N 1 2 483.642 3.491 20 30 JGEDLO C=CCCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001301177108 1066009432 /nfs/dbraw/zinc/00/94/32/1066009432.db2.gz SITDCDKNHZFQHK-OAQYLSRUSA-N 1 2 461.614 3.306 20 30 JGEDLO C=CCCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC001301176544 1066009591 /nfs/dbraw/zinc/00/95/91/1066009591.db2.gz CVKVTSMMPIIVEY-UHFFFAOYSA-N 1 2 461.614 3.308 20 30 JGEDLO C=CCCOCCn1c(-c2ccc(Cl)cc2F)nnc1N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC001301246909 1066063080 /nfs/dbraw/zinc/06/30/80/1066063080.db2.gz YPGBKWFKEKEVOU-UHFFFAOYSA-N 1 2 491.011 3.075 20 30 JGEDLO C=CCN(c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CC(C)(C)[NH+]1C[C@H](C)O[C@@H](C)C1)C1CC1 ZINC001301317203 1066115614 /nfs/dbraw/zinc/11/56/14/1066115614.db2.gz SPFUKFBUJVFWOR-OALUTQOASA-N 1 2 487.670 3.391 20 30 JGEDLO C=CCN(Cc1ccc(OC)cc1)c1nnc(-c2cnccn2)n1Cc1ccc(N(C)C)[nH+]c1 ZINC001301338469 1066127979 /nfs/dbraw/zinc/12/79/79/1066127979.db2.gz ZGQZCYKMMJFBMQ-UHFFFAOYSA-N 1 2 456.554 3.446 20 30 JGEDLO C=CCN(Cc1cccc(C#N)c1)c1nnc(C(=O)N2CCCC2)n1Cc1c[nH+]ccc1OC ZINC001301342025 1066131657 /nfs/dbraw/zinc/13/16/57/1066131657.db2.gz XIWBCFDOHHJWCI-UHFFFAOYSA-N 1 2 457.538 3.030 20 30 JGEDLO C=CCN(Cc1ccccc1F)c1nnc(Cc2ccncc2)n1C[C@H](C)[NH+]1CCOCC1 ZINC001301355456 1066144194 /nfs/dbraw/zinc/14/41/94/1066144194.db2.gz WJHZOJFQHCLEHP-FQEVSTJZSA-N 1 2 450.562 3.316 20 30 JGEDLO C=CCN(CCc1ccccc1)c1nnc(-c2ccc(C)o2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001301399675 1066180352 /nfs/dbraw/zinc/18/03/52/1066180352.db2.gz RQKWFEJTOOBTEB-UHFFFAOYSA-N 1 2 462.598 3.246 20 30 JGEDLO C=CCn1c(-c2ccc(Br)cc2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC001301436001 1066236785 /nfs/dbraw/zinc/23/67/85/1066236785.db2.gz GPPAGQKZIQBBEI-GOSISDBHSA-N 1 2 487.446 3.417 20 30 JGEDLO C[C@@H](Oc1ccccc1F)c1nnc(N(C)C[C@H](C)C#N)n1C[C@@]1([NH+]2CCOCC2)CCSC1 ZINC001301952293 1066253111 /nfs/dbraw/zinc/25/31/11/1066253111.db2.gz JBYZGZYPANSFDV-IECBHUPTSA-N 1 2 488.633 3.361 20 30 JGEDLO C=CCNC(=O)Cn1c([C@H](C)Oc2cccc(Cl)c2)nnc1N1CCN(c2cccc[nH+]2)CC1 ZINC001301482749 1066304588 /nfs/dbraw/zinc/30/45/88/1066304588.db2.gz ZNWWYXYQCJTNPV-SFHVURJKSA-N 1 2 481.988 3.095 20 30 JGEDLO COCCO[C@@H](C)c1nnc(N2CCC(C)(C#N)CC2)n1C[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC001302012176 1066356082 /nfs/dbraw/zinc/35/60/82/1066356082.db2.gz MWNIUCLXHXBFKE-GMAHTHKFSA-N 1 2 482.629 3.206 20 30 JGEDLO COCCO[C@H](C)c1nnc(N2CCC(C)(C#N)CC2)n1C[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC001302012173 1066356247 /nfs/dbraw/zinc/35/62/47/1066356247.db2.gz MWNIUCLXHXBFKE-GGAORHGYSA-N 1 2 482.629 3.206 20 30 JGEDLO C=CCO[C@@H]1CCN(c2nnc(C(=O)Nc3ccc(C)c(C)c3)n2CC(C)(C)[NH+]2CCOCC2)C1 ZINC001301535937 1066363503 /nfs/dbraw/zinc/36/35/03/1066363503.db2.gz PUBCZAOJAPGUSU-JOCHJYFZSA-N 1 2 482.629 3.039 20 30 JGEDLO C=CCO[C@H]1CCN(c2nnc([C@@H](C)Oc3ccccc3F)n2CC(C)(C)[NH+]2CCOCC2)C1 ZINC001301537514 1066365120 /nfs/dbraw/zinc/36/51/20/1066365120.db2.gz BHBWJHFZNXUUBS-UXHICEINSA-N 1 2 473.593 3.449 20 30 JGEDLO C=CCO[C@H]1CCN(c2nnc(CC(C)(C)C)n2C[C@H]2CCCN2c2cc(NC)[nH+]cn2)C1 ZINC001301555547 1066383331 /nfs/dbraw/zinc/38/33/31/1066383331.db2.gz CRALWCYMXLEEEJ-MOPGFXCFSA-N 1 2 454.623 3.149 20 30 JGEDLO C=CCO[C@H]1CCN(c2nnc(CC(C)(C)C)n2C[C@H]2CCCN2c2cc(NC)nc[nH+]2)C1 ZINC001301555547 1066383349 /nfs/dbraw/zinc/38/33/49/1066383349.db2.gz CRALWCYMXLEEEJ-MOPGFXCFSA-N 1 2 454.623 3.149 20 30 JGEDLO C=CCS(=O)(=O)CCn1c([C@H](CC)c2ccccc2)nnc1N1CC[N@@H+]2CCCC[C@H]2C1 ZINC001301568817 1066395239 /nfs/dbraw/zinc/39/52/39/1066395239.db2.gz KMCZQKRGIGXSNI-FCHUYYIVSA-N 1 2 457.644 3.095 20 30 JGEDLO C=CCS(=O)(=O)CCn1c([C@H](CC)c2ccccc2)nnc1N1CC[N@H+]2CCCC[C@H]2C1 ZINC001301568817 1066395254 /nfs/dbraw/zinc/39/52/54/1066395254.db2.gz KMCZQKRGIGXSNI-FCHUYYIVSA-N 1 2 457.644 3.095 20 30 JGEDLO C=CCSCCn1c(CC(C)(C)C)nnc1N1CC[NH+](C[C@H]2CN(C(C)C)CCO2)CC1 ZINC001301611618 1066459239 /nfs/dbraw/zinc/45/92/39/1066459239.db2.gz OUPZPILGFRLTEG-NRFANRHFSA-N 1 2 464.724 3.017 20 30 JGEDLO CC(=O)N1CC[C@@H](CN(C)c2nnc(-c3ccc(C#N)cc3)n2CCCNc2cccc[nH+]2)C1 ZINC001301653078 1066522054 /nfs/dbraw/zinc/52/20/54/1066522054.db2.gz OHVVNWVJPCYRHE-NRFANRHFSA-N 1 2 458.570 3.019 20 30 JGEDLO COC[C@@H]1CCO[C@@H]1c1nnc(N(C)C[C@H](C)C#N)n1C[C@@H]1C[C@H](F)C[N@@H+]1Cc1cccs1 ZINC001302248886 1066781962 /nfs/dbraw/zinc/78/19/62/1066781962.db2.gz XUIYSLJWJRSJGI-PWIGDYEPSA-N 1 2 476.622 3.272 20 30 JGEDLO COC[C@@H]1CCO[C@@H]1c1nnc(N(C)C[C@H](C)C#N)n1C[C@@H]1C[C@H](F)C[N@H+]1Cc1cccs1 ZINC001302248886 1066781969 /nfs/dbraw/zinc/78/19/69/1066781969.db2.gz XUIYSLJWJRSJGI-PWIGDYEPSA-N 1 2 476.622 3.272 20 30 JGEDLO CC(C)(C)OC(=O)NCCCn1c(-c2ccc(C#N)cc2)nnc1N1CCN(c2cccc[nH+]2)CC1 ZINC001302266935 1066824422 /nfs/dbraw/zinc/82/44/22/1066824422.db2.gz VKMBMHVOZAFELN-UHFFFAOYSA-N 1 2 488.596 3.453 20 30 JGEDLO CC(C)[C@@H](Cn1c(-c2ccc(C#N)cc2)nnc1N(C)CC[NH+]1CCOCC1)c1cccnc1 ZINC001302514081 1067129399 /nfs/dbraw/zinc/12/93/99/1067129399.db2.gz NKCVTABQCGKWJT-XMMPIXPASA-N 1 2 459.598 3.420 20 30 JGEDLO C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1C[N@H+](Cc2cccc(C)c2)CCO1 ZINC001302562463 1067202402 /nfs/dbraw/zinc/20/24/02/1067202402.db2.gz QCQYAFTUFIVXDX-WOJBJXKFSA-N 1 2 451.995 3.348 20 30 JGEDLO C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1C[N@@H+](Cc2cccc(C)c2)CCO1 ZINC001302562463 1067202413 /nfs/dbraw/zinc/20/24/13/1067202413.db2.gz QCQYAFTUFIVXDX-WOJBJXKFSA-N 1 2 451.995 3.348 20 30 JGEDLO CS[C@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@@H](C)C(=O)NC2CC2)CC1)C(C)(C)C ZINC001302581433 1067220072 /nfs/dbraw/zinc/22/00/72/1067220072.db2.gz CHBRTIXHEOEZOF-PGRDOPGGSA-N 1 2 495.697 3.384 20 30 JGEDLO CSC[C@@H]1CCCN1c1nnc(COc2ccc(C#N)cc2)n1CC[N@@H+]1CCN(C)C(C)(C)C1 ZINC001302708904 1067330416 /nfs/dbraw/zinc/33/04/16/1067330416.db2.gz FQRGUWURRSGHML-NRFANRHFSA-N 1 2 483.686 3.087 20 30 JGEDLO Cc1ccc(OCc2nnc(N3CCC(CC#N)CC3)n2CC[N@H+]2CCOC[C@@H]2C)cc1C ZINC001304409810 1067475683 /nfs/dbraw/zinc/47/56/83/1067475683.db2.gz URDQBGZAIINLBJ-NRFANRHFSA-N 1 2 452.603 3.325 20 30 JGEDLO Cc1ccc(OCc2nnc(N3CCC(CC#N)CC3)n2CC[N@@H+]2CCOC[C@@H]2C)cc1C ZINC001304409810 1067475686 /nfs/dbraw/zinc/47/56/86/1067475686.db2.gz URDQBGZAIINLBJ-NRFANRHFSA-N 1 2 452.603 3.325 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc([C@@H]2CCC(=O)N2)n1Cc1ccc(-n2cc[nH+]c2)c(F)c1 ZINC001303065507 1067600791 /nfs/dbraw/zinc/60/07/91/1067600791.db2.gz DZTHSWDAFZTIBK-FQEVSTJZSA-N 1 2 464.549 3.368 20 30 JGEDLO Cc1nc(N2CCN(c3nnc(-c4cccc(C#N)c4)n3C[C@](C)(O)CCC(C)C)CC2)cc[nH+]1 ZINC001304702624 1067774656 /nfs/dbraw/zinc/77/46/56/1067774656.db2.gz WLJPOJGELAWGKX-AREMUKBSSA-N 1 2 474.613 3.429 20 30 JGEDLO CC(C)N1CC[NH+]([C@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CCC(C)(F)F)C2)CC1 ZINC001303316806 1067844481 /nfs/dbraw/zinc/84/44/81/1067844481.db2.gz JQSIHZLQCHXMPQ-NRFANRHFSA-N 1 2 457.573 3.467 20 30 JGEDLO C[C@@H](Cn1c(CC(C)(C)C)nnc1N1CCCN(c2ccccc2C#N)CC1)[NH+]1CCOCC1 ZINC001303722496 1068271954 /nfs/dbraw/zinc/27/19/54/1068271954.db2.gz BBBYZLQLYMVYOG-NRFANRHFSA-N 1 2 465.646 3.176 20 30 JGEDLO CCC(CC)NC(=O)c1nnc(N2CC[C@](F)(C#N)C2)n1Cc1cc[nH+]c(N2CCCCC2)c1 ZINC001305753927 1069203455 /nfs/dbraw/zinc/20/34/55/1069203455.db2.gz AZHRXDFEEQIGSN-DEOSSOPVSA-N 1 2 468.581 3.072 20 30 JGEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1cnc(Cl)nc1Oc1ccccc1C#N ZINC001164704263 719878321 /nfs/dbraw/zinc/87/83/21/719878321.db2.gz UVQPOVXOFMKEBX-GAJHUEQPSA-N 1 2 471.945 3.027 20 30 JGEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc2cc(F)c(F)cc2c(Cl)c1C#N ZINC001164704907 719881160 /nfs/dbraw/zinc/88/11/60/719881160.db2.gz XEXKIDOCMCJCJU-WHEQGISXSA-N 1 2 464.900 3.271 20 30 JGEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4cc(C#C[Si](C)(C)C)ccn4)CC3)C2=O)cs1 ZINC001164822953 720384384 /nfs/dbraw/zinc/38/43/84/720384384.db2.gz NTRIWLJSSHBTKG-UHFFFAOYSA-N 1 2 467.715 3.389 20 30 JGEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4cc(C#C[Si](C)(C)C)ccn4)CC3)C2=O)cs1 ZINC001164822953 720384393 /nfs/dbraw/zinc/38/43/93/720384393.db2.gz NTRIWLJSSHBTKG-UHFFFAOYSA-N 1 2 467.715 3.389 20 30 JGEDLO C=CCOCc1nn(C)c2c1CN(c1ncccc1C(=O)N1CC[NH+](Cc3ccccc3)CC1)CC2 ZINC001164781945 721446564 /nfs/dbraw/zinc/44/65/64/721446564.db2.gz HPXVJHRANQAHJM-UHFFFAOYSA-N 1 2 486.620 3.038 20 30 JGEDLO N#Cc1ccc(Oc2nc(Cl)ncc2N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)cc1 ZINC001164915690 721800417 /nfs/dbraw/zinc/80/04/17/721800417.db2.gz XWNKNHODGCYMFD-RUZDIDTESA-N 1 2 492.967 3.297 20 30 JGEDLO N#Cc1ccc(Oc2nc(Cl)ncc2N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)cc1 ZINC001164915690 721800418 /nfs/dbraw/zinc/80/04/18/721800418.db2.gz XWNKNHODGCYMFD-RUZDIDTESA-N 1 2 492.967 3.297 20 30 JGEDLO CN(CC[NH+]1CCOCC1)c1nnc(COc2ccc(C#N)cc2)n1C[C@@H]1CCCCC1(F)F ZINC001298740097 1064554242 /nfs/dbraw/zinc/55/42/42/1064554242.db2.gz BGLBNAMPZICFBO-FQEVSTJZSA-N 1 2 474.556 3.323 20 30 JGEDLO CN(CCS(C)(=O)=O)c1nnc(-c2cccc(C#N)c2)n1Cc1ccc(N2CCCCCC2)[nH+]c1 ZINC001298776719 1064583401 /nfs/dbraw/zinc/58/34/01/1064583401.db2.gz RHXGSOZAVRVIHF-UHFFFAOYSA-N 1 2 493.637 3.121 20 30 JGEDLO C#C[C@]1(C)CCCN1c1nnc(C2CCN(C(=O)OC(C)(C)C)CC2)n1CC[N@H+]1CCOC[C@@H]1C ZINC001300802415 1065533799 /nfs/dbraw/zinc/53/37/99/1065533799.db2.gz PCUVMNWYAYMSMQ-RXFWQSSRSA-N 1 2 486.661 3.105 20 30 JGEDLO C#C[C@]1(C)CCCN1c1nnc(C2CCN(C(=O)OC(C)(C)C)CC2)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001300802415 1065533812 /nfs/dbraw/zinc/53/38/12/1065533812.db2.gz PCUVMNWYAYMSMQ-RXFWQSSRSA-N 1 2 486.661 3.105 20 30 JGEDLO C#C[C@]1(C)CCCN1c1nnc(COc2ccc(C(C)(C)C)cc2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001300816668 1065545382 /nfs/dbraw/zinc/54/53/82/1065545382.db2.gz RKXSXKCOAPLRDN-MUUNZHRXSA-N 1 2 492.668 3.311 20 30 JGEDLO C=C(Br)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN(c2cccc[nH+]2)CC1 ZINC001300833321 1065567008 /nfs/dbraw/zinc/56/70/08/1065567008.db2.gz ZJSKXNKKRQIMMG-UHFFFAOYSA-N 1 2 450.344 3.447 20 30 JGEDLO C=C(Br)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC001300844028 1065583573 /nfs/dbraw/zinc/58/35/73/1065583573.db2.gz MFRHMKMZAFGKEU-KRWDZBQOSA-N 1 2 479.810 3.113 20 30 JGEDLO C=C(Br)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001300858172 1065612912 /nfs/dbraw/zinc/61/29/12/1065612912.db2.gz LKMHESLCTYQRKG-UHFFFAOYSA-N 1 2 495.385 3.062 20 30 JGEDLO C=C(C)Cn1c(-c2cc(OC)cc(OC)c2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC001300935270 1065736855 /nfs/dbraw/zinc/73/68/55/1065736855.db2.gz OQIXWUSEEWLPNL-FQEVSTJZSA-N 1 2 482.629 3.061 20 30 JGEDLO C=C(C)Cn1c(-c2ccc(Cl)cc2)nnc1N1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC001300936964 1065738688 /nfs/dbraw/zinc/73/86/88/1065738688.db2.gz CVSBTVZOCJASOU-JOCHJYFZSA-N 1 2 459.038 3.406 20 30 JGEDLO C=C(C)COCCn1c(-c2cccnc2)nnc1N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001300983002 1065794326 /nfs/dbraw/zinc/79/43/26/1065794326.db2.gz ASIYVWHWUKYNFO-UHFFFAOYSA-N 1 2 462.602 3.481 20 30 JGEDLO C=C(Cl)Cn1c([C@@H]2CCO[C@H]2C(C)(C)C)nnc1N1CC[NH+](C[C@H]2CN(C(C)C)CCO2)CC1 ZINC001301060792 1065912643 /nfs/dbraw/zinc/91/26/43/1065912643.db2.gz MUDUECPWALFQLR-BHDDXSALSA-N 1 2 495.112 3.180 20 30 JGEDLO C=C(Cl)Cn1c([C@@H]2CCO[C@H]2C(C)(C)C)nnc1N1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC001301060797 1065912864 /nfs/dbraw/zinc/91/28/64/1065912864.db2.gz MUDUECPWALFQLR-YPAWHYETSA-N 1 2 495.112 3.180 20 30 JGEDLO COCC1(Cn2c(-c3cccc(C#N)c3)nnc2N(C)CC[NH+]2CCOCC2)CCCCC1 ZINC001301131690 1065972842 /nfs/dbraw/zinc/97/28/42/1065972842.db2.gz LLAXNOARAOSADQ-UHFFFAOYSA-N 1 2 452.603 3.182 20 30 JGEDLO C=CCC(C)(C)Cn1c([C@@H](C)CC)nnc1N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC001301136750 1065975277 /nfs/dbraw/zinc/97/52/77/1065975277.db2.gz BVOXNDMARDDADN-FQEVSTJZSA-N 1 2 468.650 3.347 20 30 JGEDLO C=CCC(C)(C)Cn1c([C@@H](C)CC)nnc1N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC001301136750 1065975285 /nfs/dbraw/zinc/97/52/85/1065975285.db2.gz BVOXNDMARDDADN-FQEVSTJZSA-N 1 2 468.650 3.347 20 30 JGEDLO C=CCC(C)(C)Cn1c(-c2cccnc2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001301146145 1065983333 /nfs/dbraw/zinc/98/33/33/1065983333.db2.gz TYFRMKNPYAOFRX-FQEVSTJZSA-N 1 2 451.619 3.075 20 30 JGEDLO C=CCC(C)(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[NH+](CCc2cccs2)CC1 ZINC001301151742 1065987911 /nfs/dbraw/zinc/98/79/11/1065987911.db2.gz QCPLCGXUTBMWQC-LJQANCHMSA-N 1 2 477.700 3.209 20 30 JGEDLO C=CCN(Cc1cccs1)c1nnc(C(=O)Nc2ccccn2)n1CC[N@H+]1CCOCC1(C)C ZINC001301357914 1066147167 /nfs/dbraw/zinc/14/71/67/1066147167.db2.gz UDKRIZIYPSRDOI-UHFFFAOYSA-N 1 2 481.626 3.290 20 30 JGEDLO C=CCN(Cc1cccs1)c1nnc(C(=O)Nc2ccccn2)n1CC[N@@H+]1CCOCC1(C)C ZINC001301357914 1066147175 /nfs/dbraw/zinc/14/71/75/1066147175.db2.gz UDKRIZIYPSRDOI-UHFFFAOYSA-N 1 2 481.626 3.290 20 30 JGEDLO C[C@@H](Oc1ccccc1F)c1nnc(N(C)C[C@H](C)C#N)n1C[C@]1([NH+]2CCOCC2)CCSC1 ZINC001301952299 1066253011 /nfs/dbraw/zinc/25/30/11/1066253011.db2.gz JBYZGZYPANSFDV-KHCICDEESA-N 1 2 488.633 3.361 20 30 JGEDLO C=CCn1c(-c2ccc(OCC)c(OC)c2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC001301445644 1066257921 /nfs/dbraw/zinc/25/79/21/1066257921.db2.gz FMWPRUVWFDZJQU-FQEVSTJZSA-N 1 2 482.629 3.061 20 30 JGEDLO C=CCO[C@@H]1CCN(c2nnc([C@H](C)Oc3ccccc3F)n2CC(C)(C)[NH+]2CCOCC2)C1 ZINC001301537515 1066364989 /nfs/dbraw/zinc/36/49/89/1066364989.db2.gz BHBWJHFZNXUUBS-VQTJNVASSA-N 1 2 473.593 3.449 20 30 JGEDLO COC[C@@H]1CCO[C@@H]1c1nnc(N2CCC(C#N)CC2)n1C[C@H](c1c(F)cccc1F)[NH+](C)C ZINC001302273502 1066833882 /nfs/dbraw/zinc/83/38/82/1066833882.db2.gz XZVRAOPMEGYHHF-WEYGHZABSA-N 1 2 474.556 3.323 20 30 JGEDLO CC(C)(C)OC(=O)N[C@H]1C[C@@H](c2nnc(N3CC[C@](F)(C#N)C3)n2CCCNc2cccc[nH+]2)C1 ZINC001302288563 1066865315 /nfs/dbraw/zinc/86/53/15/1066865315.db2.gz RFQGBQRDGSJVDS-RHGYRFJNSA-N 1 2 484.580 3.388 20 30 JGEDLO CS[C@H](C)Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001302548465 1067184681 /nfs/dbraw/zinc/18/46/81/1067184681.db2.gz PFJYBJQSJXIMDW-DENIHFKCSA-N 1 2 453.660 3.173 20 30 JGEDLO CS[C@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1)C(C)(C)C ZINC001302581434 1067220086 /nfs/dbraw/zinc/22/00/86/1067220086.db2.gz CHBRTIXHEOEZOF-XMSQKQJNSA-N 1 2 495.697 3.384 20 30 JGEDLO Cc1ccc(C)c(OCc2nnc(N(C)[C@H](C)CC#N)n2C[C@@]2([NH+]3CCOCC3)CCSC2)c1 ZINC001304283562 1067324451 /nfs/dbraw/zinc/32/44/51/1067324451.db2.gz LQUWJYZMMAPXDK-BWKNWUBXSA-N 1 2 484.670 3.420 20 30 JGEDLO CSCCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC001302757749 1067361578 /nfs/dbraw/zinc/36/15/78/1067361578.db2.gz JPUGFQBZRLBUGW-XMMPIXPASA-N 1 2 497.713 3.191 20 30 JGEDLO Cc1ccc(NC(=O)c2nnc(N(C)[C@@H](C)CC#N)n2Cc2ccc(N3CCOCC3)[nH+]c2)cc1C ZINC001304377955 1067421346 /nfs/dbraw/zinc/42/13/46/1067421346.db2.gz KWMVCTBJZQVDOC-FQEVSTJZSA-N 1 2 488.596 3.166 20 30 JGEDLO Cc1nc(Cc2nnc(N(C)[C@@H](C)CC#N)n2C[C@H](c2ccccc2)[NH+]2CCOCC2)cs1 ZINC001304650133 1067717828 /nfs/dbraw/zinc/71/78/28/1067717828.db2.gz GSOJAJUWMABOMW-PGRDOPGGSA-N 1 2 465.627 3.446 20 30 JGEDLO Cc1nc(N2CCN(c3nnc(-c4ccc(C#N)cc4)n3CCOCCC(C)C)CC2)cc[nH+]1 ZINC001304701958 1067773575 /nfs/dbraw/zinc/77/35/75/1067773575.db2.gz OOGQPPVHQRAVPI-UHFFFAOYSA-N 1 2 460.586 3.305 20 30 JGEDLO CC(C)OCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+]([C@@H](C)C(=O)NC2CCCC2)CC1 ZINC001303548420 1068075267 /nfs/dbraw/zinc/07/52/67/1068075267.db2.gz MFUMPVWXEGLLEY-NRFANRHFSA-N 1 2 493.656 3.201 20 30 JGEDLO C[C@@H](CC#N)N(C)c1nnc(COc2ccc(C#N)cc2)n1Cc1ccc(N2CCO[C@H](C)C2)[nH+]c1 ZINC001305123209 1068207302 /nfs/dbraw/zinc/20/73/02/1068207302.db2.gz UBNAACVUWXBARW-VQTJNVASSA-N 1 2 486.580 3.136 20 30 JGEDLO CC[C@H](C)[C@@](C)(O)Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](Cc2cc(C)no2)CC1 ZINC001305321795 1068540241 /nfs/dbraw/zinc/54/02/41/1068540241.db2.gz HVCPZBKLOAIDFB-BVZFJXPGSA-N 1 2 463.586 3.233 20 30 JGEDLO CC[C@@H](C)CN(C)c1nnc(COc2ccc(C#N)cc2)n1C[C@]1([NH+]2CCOCC2)CCSC1 ZINC001305594444 1068860625 /nfs/dbraw/zinc/86/06/25/1068860625.db2.gz WIPOJERUBFHIGH-CJFMBICVSA-N 1 2 484.670 3.419 20 30 JGEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc2cc(F)c(F)cc2c(Cl)c1C#N ZINC001164704906 719881037 /nfs/dbraw/zinc/88/10/37/719881037.db2.gz XEXKIDOCMCJCJU-MCMMXHMISA-N 1 2 464.900 3.271 20 30 JGEDLO COc1cc(C(F)(F)N2Cc3c[nH+]cn3C[C@@H](COc3cccnc3)C2)c(C#N)c(Cl)n1 ZINC001164771052 721274155 /nfs/dbraw/zinc/27/41/55/721274155.db2.gz YZWZPCIFLADEAI-CQSZACIVSA-N 1 2 460.872 3.467 20 30 JGEDLO Cc1ccc([C@H](C#N)c2ccc(N3CCC4(CC3)C(=O)NCC[N@H+]4Cc3ccccc3)nn2)cc1 ZINC001164943748 721969778 /nfs/dbraw/zinc/96/97/78/721969778.db2.gz DKFYXZSAURUJOL-DEOSSOPVSA-N 1 2 466.589 3.412 20 30 JGEDLO Cc1ccc([C@H](C#N)c2ccc(N3CCC4(CC3)C(=O)NCC[N@@H+]4Cc3ccccc3)nn2)cc1 ZINC001164943748 721969779 /nfs/dbraw/zinc/96/97/79/721969779.db2.gz DKFYXZSAURUJOL-DEOSSOPVSA-N 1 2 466.589 3.412 20 30 JGEDLO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[C@@H](c3c[nH+]cn3C(C)(C)C)C2)s1 ZINC001305847805 1069398091 /nfs/dbraw/zinc/39/80/91/1069398091.db2.gz ZDHPZVRBBWVKDJ-MRXNPFEDSA-N 1 2 450.630 3.113 20 30 JGEDLO C=C(Br)Cn1c(-c2cccc(Br)c2)nnc1N(C)CC[NH+]1CCOCC1 ZINC001300829946 1065560773 /nfs/dbraw/zinc/56/07/73/1065560773.db2.gz NCHBFRCBPKVLLW-UHFFFAOYSA-N 1 2 485.224 3.385 20 30 JGEDLO C=C(C)Cn1c(-c2ccc(Br)s2)nnc1N1CC[NH+](CC(=O)N(CC)CC)CC1 ZINC001300936624 1065737905 /nfs/dbraw/zinc/73/79/05/1065737905.db2.gz GLTBHWPGOKEJEJ-UHFFFAOYSA-N 1 2 481.464 3.336 20 30 JGEDLO C=C(C)Cn1c(-c2ccc(C)c(Br)c2)nnc1N1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1 ZINC001300937019 1065739043 /nfs/dbraw/zinc/73/90/43/1065739043.db2.gz GQKBGUBPQDQDQT-QGZVFWFLSA-N 1 2 487.446 3.381 20 30 JGEDLO C=C(C)COCCn1c(-c2ccc(OC)cc2)nnc1N1CC[C@@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001300980737 1065791281 /nfs/dbraw/zinc/79/12/81/1065791281.db2.gz MKPGLRYWRRSZIT-HSZRJFAPSA-N 1 2 468.646 3.151 20 30 JGEDLO C=C(Cn1c(-c2cccc(C)n2)nnc1N1CC[NH+](CC(=O)N(CC)CC)CC1)c1ccccc1 ZINC001301007492 1065837274 /nfs/dbraw/zinc/83/72/74/1065837274.db2.gz MPUKIJSUBKVARF-UHFFFAOYSA-N 1 2 473.625 3.352 20 30 JGEDLO C=C(Cl)Cn1c([C@H]2CCCOC2)nnc1N(C)C[C@H](c1cccs1)[NH+]1CCOCC1 ZINC001301040948 1065884527 /nfs/dbraw/zinc/88/45/27/1065884527.db2.gz ILWYBFVQZOTSAJ-ZWKOTPCHSA-N 1 2 452.024 3.496 20 30 JGEDLO C=C(Cl)Cn1c(COc2cc(C)cc(C)c2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001301052159 1065900494 /nfs/dbraw/zinc/90/04/94/1065900494.db2.gz VQACLXLVTCEVJY-NRFANRHFSA-N 1 2 487.048 3.359 20 30 JGEDLO C=CC1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2Cc2ccc(N(C)C)[nH+]c2)CC1 ZINC001301111922 1065957246 /nfs/dbraw/zinc/95/72/46/1065957246.db2.gz JXURKXRVLQYKBK-UHFFFAOYSA-N 1 2 466.611 3.260 20 30 JGEDLO C=CCC(C)(C)Cn1c(-c2ccc(OC)cc2)nnc1N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC001301141373 1065979327 /nfs/dbraw/zinc/97/93/27/1065979327.db2.gz LKXOJSLVCRPNDK-UHFFFAOYSA-N 1 2 466.630 3.300 20 30 JGEDLO C=CCCCCn1c(-c2ccc(Cl)nc2)nnc1N1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1 ZINC001301176506 1066009483 /nfs/dbraw/zinc/00/94/83/1066009483.db2.gz BZYGAVUZRJDGSE-QGZVFWFLSA-N 1 2 458.010 3.139 20 30 JGEDLO C=CCCOCCn1c([C@@H]2CCO[C@H]2C(C)(C)C)nnc1N1CC[NH+](Cc2cc(C)no2)CC1 ZINC001301261988 1066077015 /nfs/dbraw/zinc/07/70/15/1066077015.db2.gz NKCIBTQZNRFULJ-FGZHOGPDSA-N 1 2 472.634 3.408 20 30 JGEDLO C=CCN(C)c1nnc(-c2ccc(OC)c(Br)c2)n1CC1([NH+]2CCOCC2)CC1 ZINC001301281213 1066089921 /nfs/dbraw/zinc/08/99/21/1066089921.db2.gz HWAKZQRJGIPVFD-UHFFFAOYSA-N 1 2 462.392 3.203 20 30 JGEDLO C=CCN(C)c1nnc(CSc2ccccc2OC)n1C[C@@]1([NH+]2CCOCC2)CCSC1 ZINC001301310053 1066112520 /nfs/dbraw/zinc/11/25/20/1066112520.db2.gz JVCJLRONRFKUFT-QHCPKHFHSA-N 1 2 475.684 3.409 20 30 JGEDLO C=CCN(Cc1ccc(OC)cc1)c1nnc([C@@H]2CCCOC2)n1C[C@H](C)[NH+]1CCOCC1 ZINC001301337263 1066126915 /nfs/dbraw/zinc/12/69/15/1066126915.db2.gz ALVFSWWNTOUJNH-RBBKRZOGSA-N 1 2 455.603 3.094 20 30 JGEDLO C=CCN(Cc1ccccc1F)c1nnc(Cn2nc(C)cc2C)n1CC[N@H+]1CCOC[C@H]1C ZINC001301354644 1066143811 /nfs/dbraw/zinc/14/38/11/1066143811.db2.gz FKMUZYIJQYMXBK-OAQYLSRUSA-N 1 2 467.593 3.192 20 30 JGEDLO C=CCN(Cc1ccccc1F)c1nnc(Cn2nc(C)cc2C)n1CC[N@@H+]1CCOC[C@H]1C ZINC001301354644 1066143816 /nfs/dbraw/zinc/14/38/16/1066143816.db2.gz FKMUZYIJQYMXBK-OAQYLSRUSA-N 1 2 467.593 3.192 20 30 JGEDLO C=CCN(CCc1ccccc1)c1nnc(C2CCCC2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001301401633 1066182670 /nfs/dbraw/zinc/18/26/70/1066182670.db2.gz FEXYPXQDHMWNMJ-UHFFFAOYSA-N 1 2 450.631 3.335 20 30 JGEDLO C=CCn1c(-c2ccc(OCC)c(OC)c2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC001301445646 1066257791 /nfs/dbraw/zinc/25/77/91/1066257791.db2.gz FMWPRUVWFDZJQU-HXUWFJFHSA-N 1 2 482.629 3.061 20 30 JGEDLO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC(C)(C)C(F)(F)F)CC1 ZINC001301981303 1066289011 /nfs/dbraw/zinc/28/90/11/1066289011.db2.gz GSFVYOPBGOOMSG-INIZCTEOSA-N 1 2 489.546 3.194 20 30 JGEDLO C=CCO[C@H]1CCN(c2nnc([C@H](C)Oc3ccccc3F)n2CC(C)(C)[NH+]2CCOCC2)C1 ZINC001301537513 1066365381 /nfs/dbraw/zinc/36/53/81/1066365381.db2.gz BHBWJHFZNXUUBS-PMACEKPBSA-N 1 2 473.593 3.449 20 30 JGEDLO C=CCSCCn1c(CC(C)(C)C)nnc1N1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC001301611619 1066459435 /nfs/dbraw/zinc/45/94/35/1066459435.db2.gz OUPZPILGFRLTEG-OAQYLSRUSA-N 1 2 464.724 3.017 20 30 JGEDLO COCCN(CCC#N)c1nnc(-c2ccc(Cl)nc2)n1C[C@H]1CCCn2cc(C)[nH+]c21 ZINC001301806093 1066758503 /nfs/dbraw/zinc/75/85/03/1066758503.db2.gz XOPCXBRURBWYAL-GOSISDBHSA-N 1 2 454.966 3.443 20 30 JGEDLO COCCN(CCC#N)c1nnc(-c2ccccc2F)n1Cc1ccc(N2CCO[C@H](C)C2)[nH+]c1 ZINC001301806167 1066758595 /nfs/dbraw/zinc/75/85/95/1066758595.db2.gz YRTQERQOMBYTFH-LJQANCHMSA-N 1 2 479.560 3.119 20 30 JGEDLO COCCN(CCC#N)c1nnc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1Cc1c[nH+]ccc1OC ZINC001301810657 1066765890 /nfs/dbraw/zinc/76/58/90/1066765890.db2.gz ZSPMCQBSTGRVHG-IBGZPJMESA-N 1 2 499.616 3.211 20 30 JGEDLO CC(C)[C@H](Cn1c(-c2ccc(C#N)cc2)nnc1N(C)CC[NH+]1CCOCC1)c1cccnc1 ZINC001302514080 1067129380 /nfs/dbraw/zinc/12/93/80/1067129380.db2.gz NKCVTABQCGKWJT-DEOSSOPVSA-N 1 2 459.598 3.420 20 30 JGEDLO CS[C@@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@@H](C)C(=O)NC2CC2)CC1)C(C)(C)C ZINC001302581431 1067220039 /nfs/dbraw/zinc/22/00/39/1067220039.db2.gz CHBRTIXHEOEZOF-AVRDEDQJSA-N 1 2 495.697 3.384 20 30 JGEDLO Cc1cccc([C@@H](Cn2c(Cc3cccnc3)nnc2N(C)[C@@H](C)CC#N)[NH+]2CCOCC2)c1 ZINC001304442740 1067524337 /nfs/dbraw/zinc/52/43/37/1067524337.db2.gz MSNXGWGALWDRFQ-XUZZJYLKSA-N 1 2 459.598 3.384 20 30 JGEDLO Cc1cccc([C@H](Cn2c([C@H]3CCCCO3)nnc2N(C)C[C@@H](C)C#N)[NH+]2CCOCC2)c1 ZINC001304443011 1067525171 /nfs/dbraw/zinc/52/51/71/1067525171.db2.gz OQZUDNVHVYWSPG-ACIOBRDBSA-N 1 2 452.603 3.498 20 30 JGEDLO Cc1cccc(CCCn2c(-c3cccc(C#N)c3)nnc2N(C)C2CCN(S(C)(=O)=O)CC2)[nH+]1 ZINC001304481622 1067561308 /nfs/dbraw/zinc/56/13/08/1067561308.db2.gz GXDZFEKKIXIUPX-UHFFFAOYSA-N 1 2 493.637 3.013 20 30 JGEDLO Cc1cccc(CCCn2c(-c3csc(N4CCOCC4)n3)nnc2N(C)C[C@H](C)C#N)[nH+]1 ZINC001304486581 1067565331 /nfs/dbraw/zinc/56/53/31/1067565331.db2.gz NOUBTNRYEQZDRE-QGZVFWFLSA-N 1 2 466.615 3.170 20 30 JGEDLO Cc1cccc(CCCn2c(-c3csc(N4CCOCC4)n3)nnc2N(C)C[C@@H](C)C#N)[nH+]1 ZINC001304486579 1067565361 /nfs/dbraw/zinc/56/53/61/1067565361.db2.gz NOUBTNRYEQZDRE-KRWDZBQOSA-N 1 2 466.615 3.170 20 30 JGEDLO CC(C)CCCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001303029851 1067579271 /nfs/dbraw/zinc/57/92/71/1067579271.db2.gz PGLQBBJATHZHLU-NRFANRHFSA-N 1 2 463.630 3.386 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc([C@H]2CCC(=O)N2)n1Cc1ccc(-n2cc[nH+]c2)c(F)c1 ZINC001303065508 1067601055 /nfs/dbraw/zinc/60/10/55/1067601055.db2.gz DZTHSWDAFZTIBK-HXUWFJFHSA-N 1 2 464.549 3.368 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@H](C)[N@@H+]1CCc2ccccc2C1 ZINC001303067001 1067601823 /nfs/dbraw/zinc/60/18/23/1067601823.db2.gz XDWWOJVCMRYFKU-QPPBQGQZSA-N 1 2 498.697 3.393 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@H](C)[N@H+]1CCc2ccccc2C1 ZINC001303067001 1067601833 /nfs/dbraw/zinc/60/18/33/1067601833.db2.gz XDWWOJVCMRYFKU-QPPBQGQZSA-N 1 2 498.697 3.393 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H](C)[N@@H+]1CCc2ccccc2C1 ZINC001303067004 1067601907 /nfs/dbraw/zinc/60/19/07/1067601907.db2.gz XDWWOJVCMRYFKU-ZJSXRUAMSA-N 1 2 498.697 3.393 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H](C)[N@H+]1CCc2ccccc2C1 ZINC001303067004 1067601910 /nfs/dbraw/zinc/60/19/10/1067601910.db2.gz XDWWOJVCMRYFKU-ZJSXRUAMSA-N 1 2 498.697 3.393 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H](C)[N@@H+]1CCc2ccccc2C1 ZINC001303067003 1067601933 /nfs/dbraw/zinc/60/19/33/1067601933.db2.gz XDWWOJVCMRYFKU-XUZZJYLKSA-N 1 2 498.697 3.393 20 30 JGEDLO CC(C)CCN(CCC#N)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H](C)[N@H+]1CCc2ccccc2C1 ZINC001303067003 1067601937 /nfs/dbraw/zinc/60/19/37/1067601937.db2.gz XDWWOJVCMRYFKU-XUZZJYLKSA-N 1 2 498.697 3.393 20 30 JGEDLO CC(C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC001303073546 1067607972 /nfs/dbraw/zinc/60/79/72/1067607972.db2.gz QXRBPVSCAYWUEY-OAQYLSRUSA-N 1 2 463.630 3.386 20 30 JGEDLO Cc1nc(Cc2nnc(N(C)[C@@H](C)CC#N)n2C[C@@H](c2ccccc2)[NH+]2CCOCC2)cs1 ZINC001304650129 1067717881 /nfs/dbraw/zinc/71/78/81/1067717881.db2.gz GSOJAJUWMABOMW-AVRDEDQJSA-N 1 2 465.627 3.446 20 30 JGEDLO Cc1[nH+]ccn1CCCCn1c(-c2cccc(C#N)c2)nnc1N(C)CCN1CCOC(C)(C)C1 ZINC001304704308 1067776886 /nfs/dbraw/zinc/77/68/86/1067776886.db2.gz NIDHNGGNHUWHCC-UHFFFAOYSA-N 1 2 476.629 3.349 20 30 JGEDLO C[C@H](CC(N)=O)N(C)c1nnc(-c2cccc(C#N)c2)n1Cc1ccc(N2CCC(C)CC2)[nH+]c1 ZINC001305067395 1068140230 /nfs/dbraw/zinc/14/02/30/1068140230.db2.gz SPHQHDPFCVJQKA-LJQANCHMSA-N 1 2 472.597 3.196 20 30 JGEDLO C[C@@H](CC#N)N(C)c1nnc(-c2cc(Br)cn2C)n1Cc1ccc[nH+]c1N1CCOCC1 ZINC001303627236 1068156632 /nfs/dbraw/zinc/15/66/32/1068156632.db2.gz GVIFLJGKTVKYQK-INIZCTEOSA-N 1 2 499.417 3.064 20 30 JGEDLO C=C(Cl)CSc1nc(C)c(CC(=O)N[C@H]2CCOC[C@H]2Nc2cc[nH+]c(C)n2)s1 ZINC001305219244 1068356485 /nfs/dbraw/zinc/35/64/85/1068356485.db2.gz ISKUVLVNPFZABZ-LSDHHAIUSA-N 1 2 454.021 3.323 20 30 JGEDLO C[C@H](Oc1ccc(F)cc1)c1nnc(N2CCC(C)(C#N)CC2)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001303895982 1068534365 /nfs/dbraw/zinc/53/43/65/1068534365.db2.gz VPQUAFWILZDLFF-OALUTQOASA-N 1 2 456.566 3.408 20 30 JGEDLO C[C@H](Oc1ccc(F)cc1)c1nnc(N2CCC(C)(C#N)CC2)n1CC[N@H+]1CCOC[C@@H]1C ZINC001303895982 1068534371 /nfs/dbraw/zinc/53/43/71/1068534371.db2.gz VPQUAFWILZDLFF-OALUTQOASA-N 1 2 456.566 3.408 20 30 JGEDLO CC[C@H](C)[C@](C)(O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001305322542 1068541543 /nfs/dbraw/zinc/54/15/43/1068541543.db2.gz PFDGTIACGDXQMU-AVRWGWEMSA-N 1 2 460.586 3.039 20 30 JGEDLO CC[C@@H](C)[C@](C)(O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001305322545 1068541750 /nfs/dbraw/zinc/54/17/50/1068541750.db2.gz PFDGTIACGDXQMU-IQGLISFBSA-N 1 2 460.586 3.039 20 30 JGEDLO CC[C@H](C)CN(C)c1nnc(COc2ccc(C#N)cc2)n1C[C@]1([NH+]2CCOCC2)CCSC1 ZINC001305594449 1068860789 /nfs/dbraw/zinc/86/07/89/1068860789.db2.gz WIPOJERUBFHIGH-NBGIEHNGSA-N 1 2 484.670 3.419 20 30 JGEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1cnc(Cl)nc1Oc1cccc(C#N)c1 ZINC001164704901 719878018 /nfs/dbraw/zinc/87/80/18/719878018.db2.gz XENSZGXOLMYRIS-GAJHUEQPSA-N 1 2 471.945 3.027 20 30 JGEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1cnc(Cl)nc1Oc1ccc(C#N)cc1 ZINC001164704407 719878068 /nfs/dbraw/zinc/87/80/68/719878068.db2.gz WNYDRUQUQMQMMC-SBUREZEXSA-N 1 2 471.945 3.027 20 30 JGEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1cnc(Cl)nc1Oc1cccc(C#N)c1 ZINC001164704903 719878389 /nfs/dbraw/zinc/87/83/89/719878389.db2.gz XENSZGXOLMYRIS-SBUREZEXSA-N 1 2 471.945 3.027 20 30 JGEDLO COc1cc(C(F)(F)N2CCc3c([nH+]cn3C(C)C)[C@@H]2CNC(C)=O)c(C#N)c(Cl)n1 ZINC001164722853 720315697 /nfs/dbraw/zinc/31/56/97/720315697.db2.gz MHSCDTARVLUNJJ-INIZCTEOSA-N 1 2 452.893 3.177 20 30 JGEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(C)c(Cl)c(C)c4C#N)CC3)C2=O)cs1 ZINC001164823327 720359635 /nfs/dbraw/zinc/35/96/35/720359635.db2.gz DVKBVNKAWPBPOP-UHFFFAOYSA-N 1 2 459.019 3.302 20 30 JGEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(C)c(Cl)c(C)c4C#N)CC3)C2=O)cs1 ZINC001164823327 720359641 /nfs/dbraw/zinc/35/96/41/720359641.db2.gz DVKBVNKAWPBPOP-UHFFFAOYSA-N 1 2 459.019 3.302 20 30 JGEDLO Cc1c(F)ccc2nc(Cl)c(C#N)c(N3Cc4ncn(C)c4[C@@H](COCC[NH+]4CCOCC4)C3)c12 ZINC001164835448 720484053 /nfs/dbraw/zinc/48/40/53/720484053.db2.gz YENZAOGDCQYYSW-QGZVFWFLSA-N 1 2 498.990 3.394 20 30 JGEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1C[C@H]2C[NH+](Cc3nccs3)C[C@@H]2C1 ZINC001164786247 721417365 /nfs/dbraw/zinc/41/73/65/721417365.db2.gz ONFNVFSNBVMQEW-ZIAGYGMSSA-N 1 2 467.929 3.353 20 30 JGEDLO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CCC2(CC1)c1[nH+]cc(C)n1CCN2C ZINC001164918764 721817017 /nfs/dbraw/zinc/81/70/17/721817017.db2.gz UKVZUFAXEXVUPN-UHFFFAOYSA-N 1 2 451.647 3.043 20 30 JGEDLO N#C[C@@H](c1ccc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)nn1)c1ccccc1F ZINC001164945701 721975939 /nfs/dbraw/zinc/97/59/39/721975939.db2.gz FHRYYLRYYUYBIX-JOCHJYFZSA-N 1 2 470.552 3.242 20 30 JGEDLO N#C[C@@H](c1ccc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)nn1)c1ccccc1F ZINC001164945701 721975942 /nfs/dbraw/zinc/97/59/42/721975942.db2.gz FHRYYLRYYUYBIX-JOCHJYFZSA-N 1 2 470.552 3.242 20 30 JGEDLO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CCC2(CC1)C(=O)NCC[N@H+]2Cc1ccccc1 ZINC001164946087 721976395 /nfs/dbraw/zinc/97/63/95/721976395.db2.gz JQEQXRJSPRHGQZ-UHFFFAOYSA-N 1 2 490.680 3.068 20 30 JGEDLO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CCC2(CC1)C(=O)NCC[N@@H+]2Cc1ccccc1 ZINC001164946087 721976398 /nfs/dbraw/zinc/97/63/98/721976398.db2.gz JQEQXRJSPRHGQZ-UHFFFAOYSA-N 1 2 490.680 3.068 20 30 JGEDLO