smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCN(CC)c1nnc(-c2ccc(C#N)cc2)n1C[C@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC001306691420 1069428949 /nfs/dbraw/zinc/42/89/49/1069428949.db2.gz WAXQOGAFOKVCOG-OAQYLSRUSA-N 1 2 459.602 3.944 20 30 JHEDLO CCCCN(CC)c1nnc(-c2ccc(C#N)cc2)n1C[C@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC001306691420 1069428954 /nfs/dbraw/zinc/42/89/54/1069428954.db2.gz WAXQOGAFOKVCOG-OAQYLSRUSA-N 1 2 459.602 3.944 20 30 JHEDLO CC(C)(C)OC(=O)C[NH+]1CCC(NC(=O)NCc2cccc(-c3ccc(C#N)s3)c2)CC1 ZINC001312056330 1069696563 /nfs/dbraw/zinc/69/65/63/1069696563.db2.gz OLMOTSRSEOBYNA-UHFFFAOYSA-N 1 2 454.596 3.892 20 30 JHEDLO C#Cc1cccc(NC(=O)NC(=O)C[N@@H+]2Cc3cnn(-c4ccccc4F)c3CC(C)(C)C2)c1 ZINC001307966035 1070262119 /nfs/dbraw/zinc/26/21/19/1070262119.db2.gz BETSPJRWXQTCFH-UHFFFAOYSA-N 1 2 459.525 3.725 20 30 JHEDLO C#Cc1cccc(NC(=O)NC(=O)C[N@H+]2Cc3cnn(-c4ccccc4F)c3CC(C)(C)C2)c1 ZINC001307966035 1070262132 /nfs/dbraw/zinc/26/21/32/1070262132.db2.gz BETSPJRWXQTCFH-UHFFFAOYSA-N 1 2 459.525 3.725 20 30 JHEDLO COc1ccc(C[N@H+](CCO)CC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)cc1 ZINC001308035966 1070288529 /nfs/dbraw/zinc/28/85/29/1070288529.db2.gz YJESMMFGRPHQLA-UHFFFAOYSA-N 1 2 450.514 3.547 20 30 JHEDLO COc1ccc(C[N@@H+](CCO)CC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)cc1 ZINC001308035966 1070288541 /nfs/dbraw/zinc/28/85/41/1070288541.db2.gz YJESMMFGRPHQLA-UHFFFAOYSA-N 1 2 450.514 3.547 20 30 JHEDLO CC(C)Oc1ccc(NC(=O)N2CC[NH+]([C@@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)cc1C#N ZINC001310451983 1071397505 /nfs/dbraw/zinc/39/75/05/1071397505.db2.gz QSXHRCCJVHQJJS-HXUWFJFHSA-N 1 2 457.575 3.504 20 30 JHEDLO N#C[C@H](c1nc2ccccc2nc1N1CC[NH+](C2CCCC2)CC1)S(=O)(=O)c1ccccc1 ZINC001165032629 721860160 /nfs/dbraw/zinc/86/01/60/721860160.db2.gz VCNPIUKZRMADOL-HSZRJFAPSA-N 1 2 461.591 3.733 20 30 JHEDLO COC(=O)[C@@H](c1ccc(C#N)cc1)[NH+]1CCC(CO[C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1 ZINC001307979153 1070267264 /nfs/dbraw/zinc/26/72/64/1070267264.db2.gz AZMIYEQCFHJFLN-FGZHOGPDSA-N 1 2 457.571 3.510 20 30 JHEDLO O=C(C[NH+]1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F)NCc1cc(F)cc(F)c1 ZINC001308125918 1070322507 /nfs/dbraw/zinc/32/25/07/1070322507.db2.gz ZHIMICVEILZNDZ-VXGBXAGGSA-N 1 2 452.292 3.684 20 30 JHEDLO C[NH+](C)[C@@H](Cn1c(Cc2ccccn2)nnc1N1CCC(C)(C#N)CC1)c1c(F)cccc1F ZINC001314653709 1070766413 /nfs/dbraw/zinc/76/64/13/1070766413.db2.gz DTKDMJKDQZRKII-NRFANRHFSA-N 1 2 465.552 3.975 20 30 JHEDLO CCN(CC(C)C)c1nnc(-c2cccc(C#N)c2)n1C[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC001313629154 1070759932 /nfs/dbraw/zinc/75/99/32/1070759932.db2.gz VGGBRAHYPCKFJS-NRFANRHFSA-N 1 2 459.602 3.800 20 30 JHEDLO CCN(CC(C)C)c1nnc(-c2cccc(C#N)c2)n1C[C@@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC001313629154 1070759943 /nfs/dbraw/zinc/75/99/43/1070759943.db2.gz VGGBRAHYPCKFJS-NRFANRHFSA-N 1 2 459.602 3.800 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(-c3cccc(OC(F)F)c3)nnc2N2CCO[C@H](C#N)C2)c[nH+]1 ZINC001313674647 1070912635 /nfs/dbraw/zinc/91/26/35/1070912635.db2.gz UWVQGXSZIAONKR-HXUWFJFHSA-N 1 2 483.523 3.565 20 30 JHEDLO CCN1CC[NH+]([C@@H](C)Cn2c(-c3ccc(Br)s3)nnc2N(C)[C@H](C)CC#N)CC1 ZINC001313922345 1071564330 /nfs/dbraw/zinc/56/43/30/1071564330.db2.gz WAAVAPPWPRFQHT-CVEARBPZSA-N 1 2 480.480 3.533 20 30 JHEDLO C[C@@H]1C[N@H+](C)[C@H](C)CN1c1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC001164643289 719234810 /nfs/dbraw/zinc/23/48/10/719234810.db2.gz YNILVSWPKMBPQQ-WHSLLNHNSA-N 1 2 469.998 3.851 20 30 JHEDLO C[C@@H]1C[N@@H+](C)[C@H](C)CN1c1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC001164643289 719234813 /nfs/dbraw/zinc/23/48/13/719234813.db2.gz YNILVSWPKMBPQQ-WHSLLNHNSA-N 1 2 469.998 3.851 20 30 JHEDLO C=C[C@@H]1OCCC[C@H]1NC(=O)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC001312728853 1070095813 /nfs/dbraw/zinc/09/58/13/1070095813.db2.gz PHIUEMDBJQJTIV-CTNGQTDRSA-N 1 2 456.568 3.884 20 30 JHEDLO CC[C@H]([NH2+]CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1)c1nc(C(F)(F)F)cs1 ZINC001307670813 1070114460 /nfs/dbraw/zinc/11/44/60/1070114460.db2.gz UELKNOWEMYRWJD-UONOGXRCSA-N 1 2 457.547 3.673 20 30 JHEDLO COc1cc(N2CC[NH+](CC#Cc3ccc(OC(F)(F)F)cc3)CC2)cc(OC)c1OC ZINC001307666357 1070111824 /nfs/dbraw/zinc/11/18/24/1070111824.db2.gz KJFBRFZULUVMNJ-UHFFFAOYSA-N 1 2 450.457 3.785 20 30 JHEDLO C#C[C@@H](NC(=O)NC[C@@H]1C[N@H+](Cc2cccc(C)c2)CCO1)c1ccc(Br)cc1 ZINC001312938018 1070190231 /nfs/dbraw/zinc/19/02/31/1070190231.db2.gz UZTMPXSZCJIBSC-FGZHOGPDSA-N 1 2 456.384 3.632 20 30 JHEDLO C#C[C@@H](NC(=O)NC[C@@H]1C[N@@H+](Cc2cccc(C)c2)CCO1)c1ccc(Br)cc1 ZINC001312938018 1070190242 /nfs/dbraw/zinc/19/02/42/1070190242.db2.gz UZTMPXSZCJIBSC-FGZHOGPDSA-N 1 2 456.384 3.632 20 30 JHEDLO CCOC(=O)c1c(NC(=O)C[N@H+](C)C[C@H](O)c2cccc(C#N)c2)sc2c1CC[C@H](C)C2 ZINC001307908756 1070235294 /nfs/dbraw/zinc/23/52/94/1070235294.db2.gz MCBMMHXJFSYKJE-KXBFYZLASA-N 1 2 455.580 3.525 20 30 JHEDLO CCOC(=O)c1c(NC(=O)C[N@@H+](C)C[C@H](O)c2cccc(C#N)c2)sc2c1CC[C@H](C)C2 ZINC001307908756 1070235312 /nfs/dbraw/zinc/23/53/12/1070235312.db2.gz MCBMMHXJFSYKJE-KXBFYZLASA-N 1 2 455.580 3.525 20 30 JHEDLO CCOC(=O)c1c(NC(=O)C[N@H+](C)C[C@@H](O)c2cccc(C#N)c2)sc2c1CC[C@@H](C)C2 ZINC001307908751 1070235390 /nfs/dbraw/zinc/23/53/90/1070235390.db2.gz MCBMMHXJFSYKJE-DNVCBOLYSA-N 1 2 455.580 3.525 20 30 JHEDLO CCOC(=O)c1c(NC(=O)C[N@@H+](C)C[C@@H](O)c2cccc(C#N)c2)sc2c1CC[C@@H](C)C2 ZINC001307908751 1070235402 /nfs/dbraw/zinc/23/54/02/1070235402.db2.gz MCBMMHXJFSYKJE-DNVCBOLYSA-N 1 2 455.580 3.525 20 30 JHEDLO C[C@@H](C#N)CN(C)S(=O)(=O)N1CC[NH+](Cc2ccc(-c3ccccc3Cl)s2)CC1 ZINC001309022759 1070489859 /nfs/dbraw/zinc/48/98/59/1070489859.db2.gz ZGKYXVBVYVAGND-INIZCTEOSA-N 1 2 453.033 3.522 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(-c3cccc(OC(F)F)c3)nnc2N2CCO[C@@H](C#N)C2)c[nH+]1 ZINC001313674646 1070912896 /nfs/dbraw/zinc/91/28/96/1070912896.db2.gz UWVQGXSZIAONKR-FQEVSTJZSA-N 1 2 483.523 3.565 20 30 JHEDLO CCN(Cc1nc(=O)c2sccc2[nH]1)c1nnc(-c2ccc(C#N)cc2)n1C[C@@H](C)[NH+](C)C ZINC001313756351 1071098586 /nfs/dbraw/zinc/09/85/86/1071098586.db2.gz BTBQQCKCRXQAJV-OAHLLOKOSA-N 1 2 462.583 3.504 20 30 JHEDLO CN(CCCCCO)c1nnc(-c2ccc(C#N)cc2)n1Cc1ccc(N2CCCCC2)[nH+]c1 ZINC001314846330 1071203647 /nfs/dbraw/zinc/20/36/47/1071203647.db2.gz YKSXAMQCZODDIN-UHFFFAOYSA-N 1 2 459.598 3.849 20 30 JHEDLO CCN1CC[NH+]([C@@H](C)Cn2c(COc3cc(C)cc(C)c3)nnc2N2CCC(C)(C#N)CC2)CC1 ZINC001313927230 1071579331 /nfs/dbraw/zinc/57/93/31/1071579331.db2.gz JAQPSEHIAXRKKE-QHCPKHFHSA-N 1 2 479.673 3.630 20 30 JHEDLO CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NC(=O)Nc2cccc(-c3[nH+]cc4n3CCCC4)c2)C1 ZINC001310683311 1069107639 /nfs/dbraw/zinc/10/76/39/1069107639.db2.gz VHPPCDBVUZAADO-FXAWDEMLSA-N 1 2 450.543 3.767 20 30 JHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)[N@@H+](C)C[C@@H]2C)cc1C ZINC001164638672 719236167 /nfs/dbraw/zinc/23/61/67/719236167.db2.gz OCUUUSMEJMZRNN-SFYKDHMMSA-N 1 2 463.607 3.814 20 30 JHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)[N@H+](C)C[C@@H]2C)cc1C ZINC001164638672 719236173 /nfs/dbraw/zinc/23/61/73/719236173.db2.gz OCUUUSMEJMZRNN-SFYKDHMMSA-N 1 2 463.607 3.814 20 30 JHEDLO Cc1cnc2n1CC[N@@H+](C)C21CCN(c2cc(F)c(C#N)cc2-c2ccnc(Cl)n2)CC1 ZINC001164916685 721816335 /nfs/dbraw/zinc/81/63/35/721816335.db2.gz FWTTZISFGYKUJO-UHFFFAOYSA-N 1 2 451.937 3.754 20 30 JHEDLO Cc1cnc2n1CC[N@H+](C)C21CCN(c2cc(F)c(C#N)cc2-c2ccnc(Cl)n2)CC1 ZINC001164916685 721816338 /nfs/dbraw/zinc/81/63/38/721816338.db2.gz FWTTZISFGYKUJO-UHFFFAOYSA-N 1 2 451.937 3.754 20 30 JHEDLO CSc1nc(-c2ccccc2)nc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)c1C#N ZINC001164948236 721975615 /nfs/dbraw/zinc/97/56/15/721975615.db2.gz VTPZTTHUCWSBCE-UHFFFAOYSA-N 1 2 484.629 3.708 20 30 JHEDLO CSc1nc(-c2ccccc2)nc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)c1C#N ZINC001164948236 721975618 /nfs/dbraw/zinc/97/56/18/721975618.db2.gz VTPZTTHUCWSBCE-UHFFFAOYSA-N 1 2 484.629 3.708 20 30 JHEDLO C[N@H+](CCNC(=O)OC(C)(C)C)CC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2 ZINC001307823653 1070200950 /nfs/dbraw/zinc/20/09/50/1070200950.db2.gz UFHOUHAYMLNTRX-UHFFFAOYSA-N 1 2 451.571 3.623 20 30 JHEDLO C[N@@H+](CCNC(=O)OC(C)(C)C)CC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2 ZINC001307823653 1070200961 /nfs/dbraw/zinc/20/09/61/1070200961.db2.gz UFHOUHAYMLNTRX-UHFFFAOYSA-N 1 2 451.571 3.623 20 30 JHEDLO CCN(CC1CCN(c2cccc[nH+]2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1 ZINC001309234346 1070632849 /nfs/dbraw/zinc/63/28/49/1070632849.db2.gz FOKUTNLSHSYFNM-UHFFFAOYSA-N 1 2 452.502 3.899 20 30 JHEDLO CCSCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001314614584 1070683619 /nfs/dbraw/zinc/68/36/19/1070683619.db2.gz ZKPBPBBARYRSSM-HSZRJFAPSA-N 1 2 467.687 3.565 20 30 JHEDLO CCN(CC(C)C)c1nnc(-c2ccc(C#N)cc2)n1Cc1ccc(N2CCO[C@@H](C)C2)[nH+]c1 ZINC001313626668 1070755615 /nfs/dbraw/zinc/75/56/15/1070755615.db2.gz PAYPIGXSPGNEFN-FQEVSTJZSA-N 1 2 459.598 3.967 20 30 JHEDLO CN(CCCS(C)(=O)=O)c1nnc(-c2ccc(C#N)cc2)n1C[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC001314852584 1071227148 /nfs/dbraw/zinc/22/71/48/1071227148.db2.gz HDVRLXMGGGKTJC-QFIPXVFZSA-N 1 2 496.637 3.508 20 30 JHEDLO Cc1ccc([C@H](Cn2cc[nH+]c2)NC(=O)Nc2ccc(S(=O)(=O)[C@H](C)C#N)cc2)c(C)c1 ZINC001310555941 1069015323 /nfs/dbraw/zinc/01/53/23/1069015323.db2.gz CWXKGEBROORMCO-GCJKJVERSA-N 1 2 451.552 3.749 20 30 JHEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1cc(F)c(C#N)cc1-c1ccnc(Cl)n1)C2 ZINC001165009537 721704341 /nfs/dbraw/zinc/70/43/41/721704341.db2.gz AUJXJCACHVZVBZ-UHFFFAOYSA-N 1 2 454.941 3.650 20 30 JHEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1cc(F)c(C#N)cc1-c1ccnc(Cl)n1)C2 ZINC001165009537 721704343 /nfs/dbraw/zinc/70/43/43/721704343.db2.gz AUJXJCACHVZVBZ-UHFFFAOYSA-N 1 2 454.941 3.650 20 30 JHEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1cnc(Cl)nc1Oc1ccc(C#N)cc1)C2 ZINC001165011862 721721194 /nfs/dbraw/zinc/72/11/94/721721194.db2.gz WSKWQQWRNPUUPK-UHFFFAOYSA-N 1 2 452.950 3.636 20 30 JHEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1cnc(Cl)nc1Oc1ccc(C#N)cc1)C2 ZINC001165011862 721721199 /nfs/dbraw/zinc/72/11/99/721721199.db2.gz WSKWQQWRNPUUPK-UHFFFAOYSA-N 1 2 452.950 3.636 20 30 JHEDLO Cc1ccc2nc(N3CCO[C@]4(C3)COCC[N@H+](Cc3cccnc3)C4)c(C#N)c(Cl)c2c1 ZINC001164914014 721801792 /nfs/dbraw/zinc/80/17/92/721801792.db2.gz JYUZEYAKIKDHMC-RUZDIDTESA-N 1 2 463.969 3.571 20 30 JHEDLO Cc1ccc2nc(N3CCO[C@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)c(C#N)c(Cl)c2c1 ZINC001164914014 721801793 /nfs/dbraw/zinc/80/17/93/721801793.db2.gz JYUZEYAKIKDHMC-RUZDIDTESA-N 1 2 463.969 3.571 20 30 JHEDLO N#Cc1c(Cl)c2cc(F)c(F)cc2nc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164914714 721801890 /nfs/dbraw/zinc/80/18/90/721801890.db2.gz QWHZKDJRPGFPTN-DEOSSOPVSA-N 1 2 485.922 3.541 20 30 JHEDLO N#Cc1c(Cl)c2cc(F)c(F)cc2nc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164914714 721801893 /nfs/dbraw/zinc/80/18/93/721801893.db2.gz QWHZKDJRPGFPTN-DEOSSOPVSA-N 1 2 485.922 3.541 20 30 JHEDLO N#Cc1c(Cl)c2ccc(F)cc2nc1N1CCC2(CC1)C(=O)NCC[N@H+]2Cc1ccccc1 ZINC001164949395 721981939 /nfs/dbraw/zinc/98/19/39/721981939.db2.gz PFARZSWYRHNYPD-UHFFFAOYSA-N 1 2 463.944 3.870 20 30 JHEDLO N#Cc1c(Cl)c2ccc(F)cc2nc1N1CCC2(CC1)C(=O)NCC[N@@H+]2Cc1ccccc1 ZINC001164949395 721981940 /nfs/dbraw/zinc/98/19/40/721981940.db2.gz PFARZSWYRHNYPD-UHFFFAOYSA-N 1 2 463.944 3.870 20 30 JHEDLO CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CCN(c3cc(Br)c(C#N)cc3F)CC2)C1 ZINC001307136087 1069899358 /nfs/dbraw/zinc/89/93/58/1069899358.db2.gz OHGJYTPKWVBWPU-HNNXBMFYSA-N 1 2 453.356 3.591 20 30 JHEDLO CCO[C@H]1C[C@@H](N(C)c2nnc(-c3cccc(C#N)c3)n2Cc2ccc(N(C)C)[nH+]c2)C1(C)C ZINC001314250390 1069976238 /nfs/dbraw/zinc/97/62/38/1069976238.db2.gz XUFXSCYTLVVWDY-YADHBBJMSA-N 1 2 459.598 3.966 20 30 JHEDLO Cc1ccc(NC(=O)[C@@H]2CCC[N@@H+](CC(=O)Nc3ccccc3SC[C@H](C)C#N)C2)nc1 ZINC001307545102 1070045109 /nfs/dbraw/zinc/04/51/09/1070045109.db2.gz FHAJRVGMEBRGRY-RTBURBONSA-N 1 2 451.596 3.931 20 30 JHEDLO Cc1ccc(NC(=O)[C@@H]2CCC[N@H+](CC(=O)Nc3ccccc3SC[C@H](C)C#N)C2)nc1 ZINC001307545102 1070045124 /nfs/dbraw/zinc/04/51/24/1070045124.db2.gz FHAJRVGMEBRGRY-RTBURBONSA-N 1 2 451.596 3.931 20 30 JHEDLO N#Cc1c2[nH]c3ccccc3n2c(=O)cc1C[N@H+](CCO)Cc1ccc(Br)s1 ZINC001307739975 1070160527 /nfs/dbraw/zinc/16/05/27/1070160527.db2.gz GRVAIRUMTLBPCY-OAHLLOKOSA-N 1 2 457.353 3.542 20 30 JHEDLO N#Cc1c2[nH]c3ccccc3n2c(=O)cc1C[N@@H+](CCO)Cc1ccc(Br)s1 ZINC001307739975 1070160532 /nfs/dbraw/zinc/16/05/32/1070160532.db2.gz GRVAIRUMTLBPCY-OAHLLOKOSA-N 1 2 457.353 3.542 20 30 JHEDLO N#Cc1ccccc1OCC[N@H+](CCN1CCOCC1)Cc1sccc1Br ZINC001307815473 1070196052 /nfs/dbraw/zinc/19/60/52/1070196052.db2.gz CXTJXAXMPCKOJA-UHFFFAOYSA-N 1 2 450.402 3.595 20 30 JHEDLO N#Cc1ccccc1OCC[N@@H+](CCN1CCOCC1)Cc1sccc1Br ZINC001307815473 1070196056 /nfs/dbraw/zinc/19/60/56/1070196056.db2.gz CXTJXAXMPCKOJA-UHFFFAOYSA-N 1 2 450.402 3.595 20 30 JHEDLO CCN(Cc1cccs1)c1nnc(COc2ccc(C#N)cc2)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001313747255 1071076976 /nfs/dbraw/zinc/07/69/76/1071076976.db2.gz SJMXJDXLISIQDO-IBGZPJMESA-N 1 2 466.611 3.537 20 30 JHEDLO CCN(Cc1cccs1)c1nnc(COc2ccc(C#N)cc2)n1CC[N@H+]1CCOC[C@@H]1C ZINC001313747255 1071076989 /nfs/dbraw/zinc/07/69/89/1071076989.db2.gz SJMXJDXLISIQDO-IBGZPJMESA-N 1 2 466.611 3.537 20 30 JHEDLO CCN1CC[NH+]([C@H](C)Cn2c(-c3ccc(Br)s3)nnc2N(C)[C@@H](C)CC#N)CC1 ZINC001313922348 1071564474 /nfs/dbraw/zinc/56/44/74/1071564474.db2.gz WAAVAPPWPRFQHT-JKSUJKDBSA-N 1 2 480.480 3.533 20 30 JHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)[N@@H+](C)C[C@@H]2C)cc1C ZINC001164638665 719236561 /nfs/dbraw/zinc/23/65/61/719236561.db2.gz OCUUUSMEJMZRNN-SELNLUPBSA-N 1 2 463.607 3.814 20 30 JHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1C ZINC001164638665 719236564 /nfs/dbraw/zinc/23/65/64/719236564.db2.gz OCUUUSMEJMZRNN-SELNLUPBSA-N 1 2 463.607 3.814 20 30 JHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)[N@@H+](C)C[C@H]2C)cc1C ZINC001164638679 719236779 /nfs/dbraw/zinc/23/67/79/719236779.db2.gz OCUUUSMEJMZRNN-YCRNBWNJSA-N 1 2 463.607 3.814 20 30 JHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)[N@H+](C)C[C@H]2C)cc1C ZINC001164638679 719236782 /nfs/dbraw/zinc/23/67/82/719236782.db2.gz OCUUUSMEJMZRNN-YCRNBWNJSA-N 1 2 463.607 3.814 20 30 JHEDLO CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164672778 719516680 /nfs/dbraw/zinc/51/66/80/719516680.db2.gz NUGZMPIJBZFHOO-UHFFFAOYSA-N 1 2 465.573 3.948 20 30 JHEDLO CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164672778 719516688 /nfs/dbraw/zinc/51/66/88/719516688.db2.gz NUGZMPIJBZFHOO-UHFFFAOYSA-N 1 2 465.573 3.948 20 30 JHEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(Cl)c(Cl)c(C)c4C#N)CC3)C2=O)cs1 ZINC001164826558 720363470 /nfs/dbraw/zinc/36/34/70/720363470.db2.gz XBPLKPQWTVXWPQ-UHFFFAOYSA-N 1 2 479.437 3.647 20 30 JHEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(Cl)c(Cl)c(C)c4C#N)CC3)C2=O)cs1 ZINC001164826558 720363475 /nfs/dbraw/zinc/36/34/75/720363475.db2.gz XBPLKPQWTVXWPQ-UHFFFAOYSA-N 1 2 479.437 3.647 20 30 JHEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc5ccccc5c(Cl)c4C#N)CC3)C2=O)cs1 ZINC001164819723 720378139 /nfs/dbraw/zinc/37/81/39/720378139.db2.gz HEYZWOFPUORULB-UHFFFAOYSA-N 1 2 481.025 3.838 20 30 JHEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc5ccccc5c(Cl)c4C#N)CC3)C2=O)cs1 ZINC001164819723 720378146 /nfs/dbraw/zinc/37/81/46/720378146.db2.gz HEYZWOFPUORULB-UHFFFAOYSA-N 1 2 481.025 3.838 20 30 JHEDLO C=CCOC[C@@H]1CCC[C@@]12CN(c1ncccc1C(=O)N1CC[NH+](Cc3ccccc3)CC1)CCO2 ZINC001164977014 722168510 /nfs/dbraw/zinc/16/85/10/722168510.db2.gz MJTVNOBSEYKKCA-ABYGYWHVSA-N 1 2 490.648 3.618 20 30 JHEDLO O=C(C[N@H+](CCc1ccccn1)Cc1cccnc1)NCC#Cc1cccc(C(F)(F)F)c1 ZINC001307730972 1070155067 /nfs/dbraw/zinc/15/50/67/1070155067.db2.gz CDHQXTFEQAFAER-UHFFFAOYSA-N 1 2 452.480 3.708 20 30 JHEDLO O=C(C[N@@H+](CCc1ccccn1)Cc1cccnc1)NCC#Cc1cccc(C(F)(F)F)c1 ZINC001307730972 1070155071 /nfs/dbraw/zinc/15/50/71/1070155071.db2.gz CDHQXTFEQAFAER-UHFFFAOYSA-N 1 2 452.480 3.708 20 30 JHEDLO N#Cc1c2[nH]c3ccccc3n2c(=O)cc1C[N@H+](CCO)Cc1ccc(Br)s1 ZINC001307739973 1070160302 /nfs/dbraw/zinc/16/03/02/1070160302.db2.gz GRVAIRUMTLBPCY-HNNXBMFYSA-N 1 2 457.353 3.542 20 30 JHEDLO N#Cc1c2[nH]c3ccccc3n2c(=O)cc1C[N@@H+](CCO)Cc1ccc(Br)s1 ZINC001307739973 1070160307 /nfs/dbraw/zinc/16/03/07/1070160307.db2.gz GRVAIRUMTLBPCY-HNNXBMFYSA-N 1 2 457.353 3.542 20 30 JHEDLO CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)C[NH+]3CCC(c4nc(N)n[nH]4)CC3)sc2C1 ZINC001307809153 1070193341 /nfs/dbraw/zinc/19/33/41/1070193341.db2.gz XBSYQOVBNHLQSB-OAHLLOKOSA-N 1 2 455.632 3.679 20 30 JHEDLO CCCN(CC(F)(F)F)C(=O)C[N@@H+]1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC001308123852 1070321719 /nfs/dbraw/zinc/32/17/19/1070321719.db2.gz GAJSWAFSXMCVKK-DTORHVGOSA-N 1 2 450.292 3.890 20 30 JHEDLO CCCN(CC(F)(F)F)C(=O)C[N@H+]1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC001308123852 1070321735 /nfs/dbraw/zinc/32/17/35/1070321735.db2.gz GAJSWAFSXMCVKK-DTORHVGOSA-N 1 2 450.292 3.890 20 30 JHEDLO C=CCOc1c(Br)cc(C[NH2+]Cc2nnc(C3CCOCC3)[nH]2)cc1OCC ZINC001308486540 1070380889 /nfs/dbraw/zinc/38/08/89/1070380889.db2.gz RWQYEUWCVOGULS-UHFFFAOYSA-N 1 2 451.365 3.715 20 30 JHEDLO CCSCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001314614585 1070683650 /nfs/dbraw/zinc/68/36/50/1070683650.db2.gz ZKPBPBBARYRSSM-QHCPKHFHSA-N 1 2 467.687 3.565 20 30 JHEDLO C[NH+](C)[C@@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CCCC[C@@H](S(C)(=O)=O)C1)c1ccsc1 ZINC001314648467 1070752563 /nfs/dbraw/zinc/75/25/63/1070752563.db2.gz KQKJJIYHAOHPSL-YADHBBJMSA-N 1 2 498.678 3.585 20 30 JHEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3nc(-c4ccccc4)c(-c4ccccc4)cc3C#N)C2)C1 ZINC001164720897 720306519 /nfs/dbraw/zinc/30/65/19/720306519.db2.gz BZWUORJCRWRMHE-SSEXGKCCSA-N 1 2 495.627 3.952 20 30 JHEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3nc(-c4ccccc4)c(-c4ccccc4)cc3C#N)C2)C1 ZINC001164720897 720306524 /nfs/dbraw/zinc/30/65/24/720306524.db2.gz BZWUORJCRWRMHE-SSEXGKCCSA-N 1 2 495.627 3.952 20 30 JHEDLO Cc1nsc(N2CC[NH+](Cc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)CC2)c1C#N ZINC001308794395 1070438793 /nfs/dbraw/zinc/43/87/93/1070438793.db2.gz HYJGLVLNNHOHBO-UHFFFAOYSA-N 1 2 453.612 3.939 20 30 JHEDLO CN(C)c1ccc(Cn2c(-c3cccc(Br)c3)nnc2N2CCC(C#N)CC2)c[nH+]1 ZINC001314659969 1070782726 /nfs/dbraw/zinc/78/27/26/1070782726.db2.gz ADFAQYNPGDUWJN-UHFFFAOYSA-N 1 2 466.387 3.957 20 30 JHEDLO CN(C)c1ccc(Cn2c(CC(C)(C)C)nnc2N2CCN(c3ccc(C#N)cc3F)CC2)c[nH+]1 ZINC001314661823 1070787182 /nfs/dbraw/zinc/78/71/82/1070787182.db2.gz RKMKQCYCVJBLAP-UHFFFAOYSA-N 1 2 476.604 3.713 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(COc3ccc(C#N)cc3)nnc2N(C)[C@H]2CCSC2)c[nH+]1 ZINC001313679001 1070933066 /nfs/dbraw/zinc/93/30/66/1070933066.db2.gz NYVZVPYWPWCHPR-NRFANRHFSA-N 1 2 477.638 3.960 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(Cc3ccccc3OC)nnc2N2CC[C@@](F)(C#N)C2)c[nH+]1 ZINC001313680516 1070939040 /nfs/dbraw/zinc/93/90/40/1070939040.db2.gz UNHOIPIOTRZEBL-RUZDIDTESA-N 1 2 463.561 3.609 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(Cc3ccccc3F)nnc2N2CC[C@@](F)(C#N)C2)c[nH+]1 ZINC001313679653 1070936129 /nfs/dbraw/zinc/93/61/29/1070936129.db2.gz PINXYHMOEIYZGI-XMMPIXPASA-N 1 2 451.525 3.739 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(Cc3ccccc3F)nnc2N2CC[C@](F)(C#N)C2)c[nH+]1 ZINC001313679650 1070936148 /nfs/dbraw/zinc/93/61/48/1070936148.db2.gz PINXYHMOEIYZGI-DEOSSOPVSA-N 1 2 451.525 3.739 20 30 JHEDLO N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)NCc2cc[nH+]c(N3CCSCC3)c2)n1 ZINC001310469923 1071411861 /nfs/dbraw/zinc/41/18/61/1071411861.db2.gz QBQZHYFMDLNLCX-UHFFFAOYSA-N 1 2 453.959 3.667 20 30 JHEDLO CCC[C@H](C)N(C)c1nnc(-c2ccc(C#N)cc2)n1C[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC001306568932 1069236299 /nfs/dbraw/zinc/23/62/99/1069236299.db2.gz QTUPJGQBFHUNOY-RXVVDRJESA-N 1 2 459.602 3.942 20 30 JHEDLO CCC[C@H](C)N(C)c1nnc(-c2ccc(C#N)cc2)n1C[C@@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC001306568932 1069236311 /nfs/dbraw/zinc/23/63/11/1069236311.db2.gz QTUPJGQBFHUNOY-RXVVDRJESA-N 1 2 459.602 3.942 20 30 JHEDLO N#Cc1ccc(Oc2nc(Cl)ncc2N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)cc1 ZINC001164947690 721981482 /nfs/dbraw/zinc/98/14/82/721981482.db2.gz IQCGVAKJDWVPQD-UHFFFAOYSA-N 1 2 488.979 3.765 20 30 JHEDLO N#Cc1ccc(Oc2nc(Cl)ncc2N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)cc1 ZINC001164947690 721981483 /nfs/dbraw/zinc/98/14/83/721981483.db2.gz IQCGVAKJDWVPQD-UHFFFAOYSA-N 1 2 488.979 3.765 20 30 JHEDLO N#Cc1ccc(C[NH+]2CCN(C(=O)NCC3(c4ccccc4Cl)CCOCC3)CC2)cc1 ZINC001311874480 1069590688 /nfs/dbraw/zinc/59/06/88/1069590688.db2.gz KYIOFODWTMRKMX-UHFFFAOYSA-N 1 2 452.986 3.787 20 30 JHEDLO C[C@H](C#N)CSc1ccccc1NC(=O)C[NH+]1CCC2(C[C@@H]2C(=O)N2CCCCC2)CC1 ZINC001307620497 1070083707 /nfs/dbraw/zinc/08/37/07/1070083707.db2.gz MALAAUUBJFODFP-WOJBJXKFSA-N 1 2 454.640 3.991 20 30 JHEDLO CC[C@@H]([NH2+]CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1)c1nc(C(F)(F)F)cs1 ZINC001307670815 1070114434 /nfs/dbraw/zinc/11/44/34/1070114434.db2.gz UELKNOWEMYRWJD-ZIAGYGMSSA-N 1 2 457.547 3.673 20 30 JHEDLO CC[C@H]([NH2+]CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1)c1nc(C(F)(F)F)cs1 ZINC001307670802 1070114617 /nfs/dbraw/zinc/11/46/17/1070114617.db2.gz UELKNOWEMYRWJD-KBPBESRZSA-N 1 2 457.547 3.673 20 30 JHEDLO C#C[C@@H](NC(=O)NC[C@H]1C[N@H+](Cc2cccc(C)c2)CCO1)c1ccc(Br)cc1 ZINC001312938017 1070190055 /nfs/dbraw/zinc/19/00/55/1070190055.db2.gz UZTMPXSZCJIBSC-FCHUYYIVSA-N 1 2 456.384 3.632 20 30 JHEDLO C#C[C@@H](NC(=O)NC[C@H]1C[N@@H+](Cc2cccc(C)c2)CCO1)c1ccc(Br)cc1 ZINC001312938017 1070190060 /nfs/dbraw/zinc/19/00/60/1070190060.db2.gz UZTMPXSZCJIBSC-FCHUYYIVSA-N 1 2 456.384 3.632 20 30 JHEDLO CCOC(=O)C[N@H+](CCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)Cc1ccccc1O ZINC001307863618 1070216175 /nfs/dbraw/zinc/21/61/75/1070216175.db2.gz XTDAVASJJRSTOD-INIZCTEOSA-N 1 2 455.580 3.844 20 30 JHEDLO CCOC(=O)C[N@@H+](CCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)Cc1ccccc1O ZINC001307863618 1070216190 /nfs/dbraw/zinc/21/61/90/1070216190.db2.gz XTDAVASJJRSTOD-INIZCTEOSA-N 1 2 455.580 3.844 20 30 JHEDLO CC(C)(C)n1c[nH+]cc1[C@@H]1CCCN(S(=O)(=O)c2cccc(Br)c2C#N)C1 ZINC001309958978 1071029264 /nfs/dbraw/zinc/02/92/64/1071029264.db2.gz GIZBMCFDVXJGMW-CQSZACIVSA-N 1 2 451.390 3.841 20 30 JHEDLO Cc1ccccc1C[N@H+](CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1)Cc1ccccn1 ZINC001307795532 1070185458 /nfs/dbraw/zinc/18/54/58/1070185458.db2.gz BFIBWDDCJFZCLQ-DEOSSOPVSA-N 1 2 459.619 3.863 20 30 JHEDLO Cc1ccccc1C[N@@H+](CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1)Cc1ccccn1 ZINC001307795532 1070185467 /nfs/dbraw/zinc/18/54/67/1070185467.db2.gz BFIBWDDCJFZCLQ-DEOSSOPVSA-N 1 2 459.619 3.863 20 30 JHEDLO CCOCCCn1c(-c2ccc(C#N)cc2)nnc1N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001314459159 1070362277 /nfs/dbraw/zinc/36/22/77/1070362277.db2.gz GQMMTAFHUZWRSS-UHFFFAOYSA-N 1 2 474.613 3.792 20 30 JHEDLO CCN1CC[NH+]([C@@H](C)Cn2c(-c3ccc(Br)s3)nnc2N(C)[C@@H](C)CC#N)CC1 ZINC001313922346 1071564297 /nfs/dbraw/zinc/56/42/97/1071564297.db2.gz WAAVAPPWPRFQHT-HOTGVXAUSA-N 1 2 480.480 3.533 20 30 JHEDLO N#Cc1c(Cl)c2cc(F)c(F)cc2nc1N1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164914717 721801994 /nfs/dbraw/zinc/80/19/94/721801994.db2.gz QWHZKDJRPGFPTN-XMMPIXPASA-N 1 2 485.922 3.541 20 30 JHEDLO N#Cc1c(Cl)c2cc(F)c(F)cc2nc1N1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164914717 721801995 /nfs/dbraw/zinc/80/19/95/721801995.db2.gz QWHZKDJRPGFPTN-XMMPIXPASA-N 1 2 485.922 3.541 20 30 JHEDLO CCOc1ccc(-c2nnc(N3CCC[C@@](C)(C#N)C3)n2Cc2ccc(N(C)C)[nH+]c2)cc1OC ZINC001314172280 1069689473 /nfs/dbraw/zinc/68/94/73/1069689473.db2.gz MITMJQLFQAVWPC-SANMLTNESA-N 1 2 475.597 3.992 20 30 JHEDLO COc1c(O)ccc(C[NH+]2C[C@H]3[C@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)c1[N+](=O)[O-] ZINC001308962378 1070466767 /nfs/dbraw/zinc/46/67/67/1070466767.db2.gz JOYGQUDTFVDVSL-IUCAKERBSA-N 1 2 450.282 3.912 20 30 JHEDLO CCN(C1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1)S(=O)(=O)Cc1cc(C#N)ccc1F ZINC001309213533 1070612351 /nfs/dbraw/zinc/61/23/51/1070612351.db2.gz HLOBEWJTSURZLC-UHFFFAOYSA-N 1 2 459.591 3.740 20 30 JHEDLO C[NH+](C)[C@H](Cn1c([C@@H]2CCCOC2)nnc1N1CCC(CC#N)CC1)c1c(F)cccc1F ZINC001314650286 1070758508 /nfs/dbraw/zinc/75/85/08/1070758508.db2.gz HJLVQSIKCOOVPI-WIYYLYMNSA-N 1 2 458.557 3.883 20 30 JHEDLO CCCCCCCCn1nc(C)c(S(=O)(=O)N2CCC[C@H]([NH+]3CCOCC3)CC2)c1C ZINC001309626939 1070890298 /nfs/dbraw/zinc/89/02/98/1070890298.db2.gz RVPDMYOYVRHJCK-QFIPXVFZSA-N 1 2 454.681 3.736 20 30 JHEDLO CCN1CC[NH+]([C@H](C)Cn2c(COc3cc(C)cc(C)c3)nnc2N2CCC(C)(C#N)CC2)CC1 ZINC001313927229 1071579394 /nfs/dbraw/zinc/57/93/94/1071579394.db2.gz JAQPSEHIAXRKKE-HSZRJFAPSA-N 1 2 479.673 3.630 20 30 JHEDLO CC[C@H]1CCC[C@H]1Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CC(=O)N(CC)CC)CC1 ZINC001306317930 1068739612 /nfs/dbraw/zinc/73/96/12/1068739612.db2.gz TZJQVHYGWCOZOW-UPVQGACJSA-N 1 2 477.657 3.633 20 30 JHEDLO CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@H](NC(=O)Nc2cccc(-c3[nH+]cc4n3CCCC4)c2)C1 ZINC001310683314 1069108251 /nfs/dbraw/zinc/10/82/51/1069108251.db2.gz VHPPCDBVUZAADO-YLJYHZDGSA-N 1 2 450.543 3.767 20 30 JHEDLO C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C[N@@H+]1C ZINC001164643290 719234869 /nfs/dbraw/zinc/23/48/69/719234869.db2.gz YNILVSWPKMBPQQ-XFQAVAEZSA-N 1 2 469.998 3.851 20 30 JHEDLO C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C[N@H+]1C ZINC001164643290 719234872 /nfs/dbraw/zinc/23/48/72/719234872.db2.gz YNILVSWPKMBPQQ-XFQAVAEZSA-N 1 2 469.998 3.851 20 30 JHEDLO CC(C)(C)OC(=O)N1CC[C@@H]([NH+]2CCN(c3cc(Br)c(C#N)cc3F)CC2)C1 ZINC001307136088 1069899132 /nfs/dbraw/zinc/89/91/32/1069899132.db2.gz OHGJYTPKWVBWPU-OAHLLOKOSA-N 1 2 453.356 3.591 20 30 JHEDLO COC(=O)[C@@H](c1ccc(C#N)cc1)[NH+]1CCC(CO[C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1 ZINC001307979152 1070267322 /nfs/dbraw/zinc/26/73/22/1070267322.db2.gz AZMIYEQCFHJFLN-FCHUYYIVSA-N 1 2 457.571 3.510 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(-c3cc(Br)c[nH]3)nnc2N(C)C[C@H](C)C#N)c[nH+]1 ZINC001313674676 1070913577 /nfs/dbraw/zinc/91/35/77/1070913577.db2.gz VXCQXCVENDMCMA-OAHLLOKOSA-N 1 2 471.407 3.921 20 30 JHEDLO CN1CC[N@H+](Cc2ccccc2)[C@@H](CNC(=O)Nc2cccc(Oc3ccc(C#N)cn3)c2)C1 ZINC001310351016 1071331189 /nfs/dbraw/zinc/33/11/89/1071331189.db2.gz POPZAZGFCODKIU-QHCPKHFHSA-N 1 2 456.550 3.683 20 30 JHEDLO CN1CC[N@@H+](Cc2ccccc2)[C@@H](CNC(=O)Nc2cccc(Oc3ccc(C#N)cn3)c2)C1 ZINC001310351016 1071331209 /nfs/dbraw/zinc/33/12/09/1071331209.db2.gz POPZAZGFCODKIU-QHCPKHFHSA-N 1 2 456.550 3.683 20 30 JHEDLO CC(C)Oc1ccc(NC(=O)N2CC[NH+]([C@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)cc1C#N ZINC001310451982 1071397529 /nfs/dbraw/zinc/39/75/29/1071397529.db2.gz QSXHRCCJVHQJJS-FQEVSTJZSA-N 1 2 457.575 3.504 20 30 JHEDLO COc1ccccc1C[NH+]1CCN(C(=O)Nc2ccn(-c3ccc(C#N)cc3Cl)n2)CC1 ZINC001310466065 1071408212 /nfs/dbraw/zinc/40/82/12/1071408212.db2.gz IDOCKRUPSWTVLS-UHFFFAOYSA-N 1 2 450.930 3.756 20 30 JHEDLO CC[C@H]1CCC[C@@H]1Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CC(=O)N(CC)CC)CC1 ZINC001306317926 1068740019 /nfs/dbraw/zinc/74/00/19/1068740019.db2.gz TZJQVHYGWCOZOW-LADGPHEKSA-N 1 2 477.657 3.633 20 30 JHEDLO CCOc1ccccc1C[N@@H+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)[C@@H](C)C1 ZINC001311072198 1069264546 /nfs/dbraw/zinc/26/45/46/1069264546.db2.gz OSVDRZZRZUUGDJ-HNNXBMFYSA-N 1 2 458.360 3.853 20 30 JHEDLO CCOc1ccccc1C[N@H+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)[C@@H](C)C1 ZINC001311072198 1069264558 /nfs/dbraw/zinc/26/45/58/1069264558.db2.gz OSVDRZZRZUUGDJ-HNNXBMFYSA-N 1 2 458.360 3.853 20 30 JHEDLO CCN(C1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1)S(=O)(=O)Cc1ccc(CC#N)cc1 ZINC001309214311 1070613013 /nfs/dbraw/zinc/61/30/13/1070613013.db2.gz QFECFMXBUCZMIF-UHFFFAOYSA-N 1 2 455.628 3.795 20 30 JHEDLO C[C@@H]1C[N@H+](C)[C@H](C)CN1c1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC001164643291 719234466 /nfs/dbraw/zinc/23/44/66/719234466.db2.gz YNILVSWPKMBPQQ-ZOCZFRKYSA-N 1 2 469.998 3.851 20 30 JHEDLO C[C@@H]1C[N@@H+](C)[C@H](C)CN1c1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC001164643291 719234468 /nfs/dbraw/zinc/23/44/68/719234468.db2.gz YNILVSWPKMBPQQ-ZOCZFRKYSA-N 1 2 469.998 3.851 20 30 JHEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164674405 719502771 /nfs/dbraw/zinc/50/27/71/719502771.db2.gz WKCYVEYHVVGISM-UHFFFAOYSA-N 1 2 472.948 3.794 20 30 JHEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164674405 719502775 /nfs/dbraw/zinc/50/27/75/719502775.db2.gz WKCYVEYHVVGISM-UHFFFAOYSA-N 1 2 472.948 3.794 20 30 JHEDLO CC(=O)NC[C@@H]1c2[nH+]cn(C(C)C)c2CCN1C(F)(F)c1cc(Cl)nc(Cl)c1C#N ZINC001164726497 720310638 /nfs/dbraw/zinc/31/06/38/720310638.db2.gz ZWMAZZWMPRQXJY-OAHLLOKOSA-N 1 2 457.312 3.822 20 30 JHEDLO CCOc1ccccc1OCc1nnc(N2CCC(CC#N)CC2)n1Cc1ccc(N(C)C)[nH+]c1 ZINC001314220733 1069868593 /nfs/dbraw/zinc/86/85/93/1069868593.db2.gz OWVXIMMIOXFFOW-UHFFFAOYSA-N 1 2 475.597 3.895 20 30 JHEDLO Cc1cccc(N(CCC#N)C(=O)C[N@@H+]2CCC[C@H](c3ncc(Br)cn3)C2)c1C ZINC001308076962 1070304818 /nfs/dbraw/zinc/30/48/18/1070304818.db2.gz VPUFZBFANWMCHC-SFHVURJKSA-N 1 2 456.388 3.982 20 30 JHEDLO Cc1cccc(N(CCC#N)C(=O)C[N@H+]2CCC[C@H](c3ncc(Br)cn3)C2)c1C ZINC001308076962 1070304838 /nfs/dbraw/zinc/30/48/38/1070304838.db2.gz VPUFZBFANWMCHC-SFHVURJKSA-N 1 2 456.388 3.982 20 30 JHEDLO CN(C)c1ccc(Cn2c(C(=O)NCc3ccc(Cl)cc3)nnc2N2CCC[C@](C)(C#N)C2)c[nH+]1 ZINC001314660047 1070783185 /nfs/dbraw/zinc/78/31/85/1070783185.db2.gz DUGXETBXWHALFG-RUZDIDTESA-N 1 2 493.015 3.501 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(-c3cccc(C#N)c3)nnc2N2CCC(CCC(N)=O)CC2)c[nH+]1 ZINC001313677482 1070925311 /nfs/dbraw/zinc/92/53/11/1070925311.db2.gz QQDVZXQRKIUWQM-UHFFFAOYSA-N 1 2 486.624 3.588 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(COc3ccccc3F)nnc2N2CC[C@](F)(C#N)C2)c[nH+]1 ZINC001313678282 1070928396 /nfs/dbraw/zinc/92/83/96/1070928396.db2.gz GUKFPJLBOOPXPZ-DEOSSOPVSA-N 1 2 467.524 3.728 20 30 JHEDLO CCC[C@H](C)N(C)c1nnc(-c2ccc(C#N)cc2)n1C[C@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC001306568930 1069236367 /nfs/dbraw/zinc/23/63/67/1069236367.db2.gz QTUPJGQBFHUNOY-GHTZIAJQSA-N 1 2 459.602 3.942 20 30 JHEDLO CCC[C@H](C)N(C)c1nnc(-c2ccc(C#N)cc2)n1C[C@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC001306568930 1069236380 /nfs/dbraw/zinc/23/63/80/1069236380.db2.gz QTUPJGQBFHUNOY-GHTZIAJQSA-N 1 2 459.602 3.942 20 30 JHEDLO O=C(NCC[NH+]1Cc2ccccc2C1)N1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC001311778664 1069542954 /nfs/dbraw/zinc/54/29/54/1069542954.db2.gz RERIAWQWUVTNFQ-ZIAGYGMSSA-N 1 2 457.365 3.815 20 30 JHEDLO COc1ccc([C@@H]2C[N@@H+]([C@H](C)C(=O)Nc3cccc(C#N)c3)C[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC001308014100 1070280861 /nfs/dbraw/zinc/28/08/61/1070280861.db2.gz JRFFHHHOBLUSKT-MQNAVGNWSA-N 1 2 464.566 3.887 20 30 JHEDLO COc1ccc([C@@H]2C[N@H+]([C@H](C)C(=O)Nc3cccc(C#N)c3)C[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC001308014100 1070280870 /nfs/dbraw/zinc/28/08/70/1070280870.db2.gz JRFFHHHOBLUSKT-MQNAVGNWSA-N 1 2 464.566 3.887 20 30 JHEDLO COc1ccc([C@@H]2C[N@@H+]([C@@H](C)C(=O)Nc3cccc(C#N)c3)C[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC001308014103 1070280887 /nfs/dbraw/zinc/28/08/87/1070280887.db2.gz JRFFHHHOBLUSKT-PDIWNELESA-N 1 2 464.566 3.887 20 30 JHEDLO COc1ccc([C@@H]2C[N@H+]([C@@H](C)C(=O)Nc3cccc(C#N)c3)C[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC001308014103 1070280899 /nfs/dbraw/zinc/28/08/99/1070280899.db2.gz JRFFHHHOBLUSKT-PDIWNELESA-N 1 2 464.566 3.887 20 30 JHEDLO C#CC[N@H+]1CCC[C@@H](NCc2nc(N(C)C)n(-c3ccc(Br)cc3)c2Cl)C1 ZINC001308937664 1070462318 /nfs/dbraw/zinc/46/23/18/1070462318.db2.gz VAIADWOZPPHXIK-MRXNPFEDSA-N 1 2 450.812 3.541 20 30 JHEDLO C#CC[N@@H+]1CCC[C@@H](NCc2nc(N(C)C)n(-c3ccc(Br)cc3)c2Cl)C1 ZINC001308937664 1070462324 /nfs/dbraw/zinc/46/23/24/1070462324.db2.gz VAIADWOZPPHXIK-MRXNPFEDSA-N 1 2 450.812 3.541 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(COc3ccccc3F)nnc2N2CC[C@@](F)(C#N)C2)c[nH+]1 ZINC001313678283 1070928654 /nfs/dbraw/zinc/92/86/54/1070928654.db2.gz GUKFPJLBOOPXPZ-XMMPIXPASA-N 1 2 467.524 3.728 20 30 JHEDLO N#Cc1ccc(S(=O)(=O)N[C@@H]2C[N@@H+](Cc3ccccc3)C[C@H]2C(F)(F)F)cc1C(F)(F)F ZINC001309849939 1070995169 /nfs/dbraw/zinc/99/51/69/1070995169.db2.gz RKONUTLRWYWRPT-QZTJIDSGSA-N 1 2 477.430 3.918 20 30 JHEDLO N#Cc1ccc(S(=O)(=O)N[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2C(F)(F)F)cc1C(F)(F)F ZINC001309849939 1070995174 /nfs/dbraw/zinc/99/51/74/1070995174.db2.gz RKONUTLRWYWRPT-QZTJIDSGSA-N 1 2 477.430 3.918 20 30 JHEDLO CN1CC[N@H+](Cc2ccccc2)[C@H](CNC(=O)Nc2cccc(Oc3ccc(C#N)cn3)c2)C1 ZINC001310351015 1071330977 /nfs/dbraw/zinc/33/09/77/1071330977.db2.gz POPZAZGFCODKIU-HSZRJFAPSA-N 1 2 456.550 3.683 20 30 JHEDLO CN1CC[N@@H+](Cc2ccccc2)[C@H](CNC(=O)Nc2cccc(Oc3ccc(C#N)cn3)c2)C1 ZINC001310351015 1071330992 /nfs/dbraw/zinc/33/09/92/1071330992.db2.gz POPZAZGFCODKIU-HSZRJFAPSA-N 1 2 456.550 3.683 20 30 JHEDLO CCN1CC[NH+]([C@H](C)Cn2c(-c3ccc(Br)s3)nnc2N(C)[C@H](C)CC#N)CC1 ZINC001313922347 1071564535 /nfs/dbraw/zinc/56/45/35/1071564535.db2.gz WAAVAPPWPRFQHT-HZPDHXFCSA-N 1 2 480.480 3.533 20 30 JHEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1Cc2c[nH+]cn2C[C@@H](COCC2CC2)C1 ZINC001164757044 720978632 /nfs/dbraw/zinc/97/86/32/720978632.db2.gz MEYOFGBQNRVPOD-OAHLLOKOSA-N 1 2 479.915 3.588 20 30 JHEDLO CCOc1ccc(-c2nnc(N3CCC[C@](C)(C#N)C3)n2Cc2ccc(N(C)C)[nH+]c2)cc1OC ZINC001314172278 1069689494 /nfs/dbraw/zinc/68/94/94/1069689494.db2.gz MITMJQLFQAVWPC-AREMUKBSSA-N 1 2 475.597 3.992 20 30 JHEDLO Cc1ccc(NC(=O)[C@H]2CCC[N@@H+](CC(=O)Nc3ccccc3SC[C@@H](C)C#N)C2)nc1 ZINC001307545096 1070045426 /nfs/dbraw/zinc/04/54/26/1070045426.db2.gz FHAJRVGMEBRGRY-OALUTQOASA-N 1 2 451.596 3.931 20 30 JHEDLO Cc1ccc(NC(=O)[C@H]2CCC[N@H+](CC(=O)Nc3ccccc3SC[C@@H](C)C#N)C2)nc1 ZINC001307545096 1070045446 /nfs/dbraw/zinc/04/54/46/1070045446.db2.gz FHAJRVGMEBRGRY-OALUTQOASA-N 1 2 451.596 3.931 20 30 JHEDLO COc1c(O)ccc(C[NH+]2C[C@@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)c1[N+](=O)[O-] ZINC001308962379 1070466841 /nfs/dbraw/zinc/46/68/41/1070466841.db2.gz JOYGQUDTFVDVSL-RKDXNWHRSA-N 1 2 450.282 3.912 20 30 JHEDLO CN(C)c1ccc(Cn2c(C(=O)NCc3ccc(Cl)cc3)nnc2N2CCC[C@@](C)(C#N)C2)c[nH+]1 ZINC001314660048 1070783238 /nfs/dbraw/zinc/78/32/38/1070783238.db2.gz DUGXETBXWHALFG-VWLOTQADSA-N 1 2 493.015 3.501 20 30 JHEDLO CCCCCCCCn1nc(C)c(S(=O)(=O)N2CCC[C@@H]([NH+]3CCOCC3)CC2)c1C ZINC001309626938 1070890087 /nfs/dbraw/zinc/89/00/87/1070890087.db2.gz RVPDMYOYVRHJCK-JOCHJYFZSA-N 1 2 454.681 3.736 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(Cc3ccccc3OC)nnc2N2CC[C@](F)(C#N)C2)c[nH+]1 ZINC001313680517 1070939106 /nfs/dbraw/zinc/93/91/06/1070939106.db2.gz UNHOIPIOTRZEBL-VWLOTQADSA-N 1 2 463.561 3.609 20 30 JHEDLO CCCc1cc(C#N)c(N2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CC[N@H+]3C)nc1Cl ZINC001164820350 720372319 /nfs/dbraw/zinc/37/23/19/720372319.db2.gz OBISQRCZXQQMBF-UHFFFAOYSA-N 1 2 473.046 3.637 20 30 JHEDLO CCCc1cc(C#N)c(N2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CC[N@@H+]3C)nc1Cl ZINC001164820350 720372328 /nfs/dbraw/zinc/37/23/28/720372328.db2.gz OBISQRCZXQQMBF-UHFFFAOYSA-N 1 2 473.046 3.637 20 30 JHEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncc(C)cc4C#C[Si](C)(C)C)CC3)C2=O)cs1 ZINC001164820716 720376904 /nfs/dbraw/zinc/37/69/04/720376904.db2.gz QWWIKJMWXOETIF-UHFFFAOYSA-N 1 2 481.742 3.697 20 30 JHEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncc(C)cc4C#C[Si](C)(C)C)CC3)C2=O)cs1 ZINC001164820716 720376908 /nfs/dbraw/zinc/37/69/08/720376908.db2.gz QWWIKJMWXOETIF-UHFFFAOYSA-N 1 2 481.742 3.697 20 30 JHEDLO N#Cc1ccc(-c2cc(C(F)(F)N3CC[NH+](CCc4ccccn4)CC3)c(Cl)nn2)cc1 ZINC001165054755 722021063 /nfs/dbraw/zinc/02/10/63/722021063.db2.gz AYPRXGSJLZJWOD-UHFFFAOYSA-N 1 2 454.912 3.973 20 30 JHEDLO Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)C[N@@H+](C)CCN(C)C(=O)OC(C)(C)C)c1C#N ZINC001307587288 1070065781 /nfs/dbraw/zinc/06/57/81/1070065781.db2.gz XJGHTWXSFLMCNJ-UHFFFAOYSA-N 1 2 457.550 3.842 20 30 JHEDLO Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)C[N@H+](C)CCN(C)C(=O)OC(C)(C)C)c1C#N ZINC001307587288 1070065798 /nfs/dbraw/zinc/06/57/98/1070065798.db2.gz XJGHTWXSFLMCNJ-UHFFFAOYSA-N 1 2 457.550 3.842 20 30 JHEDLO C[C@@H](C#N)CSc1ccccc1NC(=O)C[NH+]1CCC2(C[C@@H]2C(=O)N2CCCCC2)CC1 ZINC001307620496 1070083770 /nfs/dbraw/zinc/08/37/70/1070083770.db2.gz MALAAUUBJFODFP-VQTJNVASSA-N 1 2 454.640 3.991 20 30 JHEDLO Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)C[N@@H+](C)C[C@H](C)NC(=O)OC(C)(C)C)c1C#N ZINC001307973670 1070264995 /nfs/dbraw/zinc/26/49/95/1070264995.db2.gz HMDDWIRLUBGOMA-HNNXBMFYSA-N 1 2 457.550 3.888 20 30 JHEDLO Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)C[N@H+](C)C[C@H](C)NC(=O)OC(C)(C)C)c1C#N ZINC001307973670 1070265007 /nfs/dbraw/zinc/26/50/07/1070265007.db2.gz HMDDWIRLUBGOMA-HNNXBMFYSA-N 1 2 457.550 3.888 20 30 JHEDLO Cc1ccc([C@H](Cn2cc[nH+]c2)NS(=O)(=O)c2ccc(C#N)c(Br)c2)c(C)c1 ZINC001309334859 1070706387 /nfs/dbraw/zinc/70/63/87/1070706387.db2.gz OTSBHIIXNBKHEB-FQEVSTJZSA-N 1 2 459.369 3.854 20 30 JHEDLO C[NH+](C)[C@@H](Cn1c([C@H]2CCCOC2)nnc1N1CCC(CC#N)CC1)c1c(F)cccc1F ZINC001314650284 1070758684 /nfs/dbraw/zinc/75/86/84/1070758684.db2.gz HJLVQSIKCOOVPI-RXVVDRJESA-N 1 2 458.557 3.883 20 30 JHEDLO CCN1CC[NH+]([C@H](C)Cn2c(-c3sc(-c4ccccc4)nc3C)nnc2N(C)C[C@H](C)C#N)CC1 ZINC001313919700 1071557375 /nfs/dbraw/zinc/55/73/75/1071557375.db2.gz FHTRTWHQCCEPMQ-WOJBJXKFSA-N 1 2 492.697 3.999 20 30 JHEDLO Cc1ccc([C@@H](Cn2cc[nH+]c2)NC(=O)Nc2ccc(S(=O)(=O)[C@@H](C)C#N)cc2)c(C)c1 ZINC001310555942 1069015348 /nfs/dbraw/zinc/01/53/48/1069015348.db2.gz CWXKGEBROORMCO-PGRDOPGGSA-N 1 2 451.552 3.749 20 30 JHEDLO C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C[N@@H+]1C ZINC001164643283 719234835 /nfs/dbraw/zinc/23/48/35/719234835.db2.gz YNILVSWPKMBPQQ-VWKPWSFCSA-N 1 2 469.998 3.851 20 30 JHEDLO C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C[N@H+]1C ZINC001164643283 719234839 /nfs/dbraw/zinc/23/48/39/719234839.db2.gz YNILVSWPKMBPQQ-VWKPWSFCSA-N 1 2 469.998 3.851 20 30 JHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1C ZINC001164638658 719236729 /nfs/dbraw/zinc/23/67/29/719236729.db2.gz OCUUUSMEJMZRNN-DNVFCKCGSA-N 1 2 463.607 3.814 20 30 JHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)[N@H+](C)C[C@H]2C)cc1C ZINC001164638658 719236736 /nfs/dbraw/zinc/23/67/36/719236736.db2.gz OCUUUSMEJMZRNN-DNVFCKCGSA-N 1 2 463.607 3.814 20 30 JHEDLO COc1ccccc1N(CCC#N)C(=O)[C@@H](C)[NH+]1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1 ZINC001307501331 1070020267 /nfs/dbraw/zinc/02/02/67/1070020267.db2.gz QGVVWIUQZXIMPA-GOSISDBHSA-N 1 2 452.511 3.782 20 30 JHEDLO CC(C)(C)OC(=O)N1CCc2nc(C[N@@H+]3CCC[C@@H](Nc4ccc(C#N)cn4)C3)sc2C1 ZINC001308949471 1070464682 /nfs/dbraw/zinc/46/46/82/1070464682.db2.gz REJJKZUGFQMJPN-QGZVFWFLSA-N 1 2 454.600 3.779 20 30 JHEDLO CC(C)(C)OC(=O)N1CCc2nc(C[N@H+]3CCC[C@@H](Nc4ccc(C#N)cn4)C3)sc2C1 ZINC001308949471 1070464694 /nfs/dbraw/zinc/46/46/94/1070464694.db2.gz REJJKZUGFQMJPN-QGZVFWFLSA-N 1 2 454.600 3.779 20 30 JHEDLO CN(C)c1ccc(Cn2c(COc3ccc(C#N)cc3)nnc2N(C)CCC(F)(F)F)c[nH+]1 ZINC001314659538 1070781594 /nfs/dbraw/zinc/78/15/94/1070781594.db2.gz XYEPJPIGCUEXKO-UHFFFAOYSA-N 1 2 459.476 3.627 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(C(=O)Nc3ccccn3)nnc2N(C)Cc2cccc(C#N)c2)c[nH+]1 ZINC001313672098 1070902504 /nfs/dbraw/zinc/90/25/04/1070902504.db2.gz AMXKIZCKLIYERZ-UHFFFAOYSA-N 1 2 495.591 3.723 20 30 JHEDLO CC(C)(C)n1c[nH+]cc1[C@H]1CCCN(S(=O)(=O)c2cccc(Br)c2C#N)C1 ZINC001309958977 1071029223 /nfs/dbraw/zinc/02/92/23/1071029223.db2.gz GIZBMCFDVXJGMW-AWEZNQCLSA-N 1 2 451.390 3.841 20 30 JHEDLO CN(CCCCCO)c1nnc(-c2cccc(C#N)c2)n1Cc1ccc(N2CCCCC2)[nH+]c1 ZINC001314845481 1071201003 /nfs/dbraw/zinc/20/10/03/1071201003.db2.gz QUJGLFZPISQWQE-UHFFFAOYSA-N 1 2 459.598 3.849 20 30 JHEDLO CCN1CC[NH+]([C@@H](C)Cn2c(-c3sc(-c4ccccc4)nc3C)nnc2N(C)C[C@H](C)C#N)CC1 ZINC001313919698 1071557411 /nfs/dbraw/zinc/55/74/11/1071557411.db2.gz FHTRTWHQCCEPMQ-UXHICEINSA-N 1 2 492.697 3.999 20 30 JHEDLO CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](NC(=O)Nc2cccc(-c3[nH+]cc4n3CCCC4)c2)C1 ZINC001310683313 1069108390 /nfs/dbraw/zinc/10/83/90/1069108390.db2.gz VHPPCDBVUZAADO-XLIONFOSSA-N 1 2 450.543 3.767 20 30 JHEDLO CCC[C@@H](C)N(C)c1nnc(-c2ccc(C#N)cc2)n1C[C@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC001306568933 1069236771 /nfs/dbraw/zinc/23/67/71/1069236771.db2.gz QTUPJGQBFHUNOY-WIYYLYMNSA-N 1 2 459.602 3.942 20 30 JHEDLO CCC[C@@H](C)N(C)c1nnc(-c2ccc(C#N)cc2)n1C[C@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC001306568933 1069236779 /nfs/dbraw/zinc/23/67/79/1069236779.db2.gz QTUPJGQBFHUNOY-WIYYLYMNSA-N 1 2 459.602 3.942 20 30 JHEDLO N#Cc1ccc(C[NH+]2CCN(C(=O)NCC3(c4cccc(Br)c4)CC3)CC2)cc1 ZINC001312028553 1069683637 /nfs/dbraw/zinc/68/36/37/1069683637.db2.gz UIHHFKWBJXWAAU-UHFFFAOYSA-N 1 2 453.384 3.880 20 30 JHEDLO N#CCCN(CC[NH+]1CCOCC1)C[C@H](O)c1ccc(-c2ccc(Br)cc2)cc1 ZINC001307512200 1070027576 /nfs/dbraw/zinc/02/75/76/1070027576.db2.gz AKMJWTQITKPZND-QHCPKHFHSA-N 1 2 458.400 3.697 20 30 JHEDLO CCOCc1nnc(N2CCCN(c3ccccc3C#N)CC2)n1Cc1ccc(N(CC)CC)[nH+]c1 ZINC001314374109 1070212535 /nfs/dbraw/zinc/21/25/35/1070212535.db2.gz IHRFRKCIPRKFQG-UHFFFAOYSA-N 1 2 488.640 3.692 20 30 JHEDLO COC(=O)[C@@H]1C[N@@H+]([C@H](C)C(=O)N(CCC#N)c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1F ZINC001307859099 1070213720 /nfs/dbraw/zinc/21/37/20/1070213720.db2.gz BVVUNHKBTOSGAP-GQWLDOHISA-N 1 2 459.468 3.628 20 30 JHEDLO COC(=O)[C@@H]1C[N@H+]([C@H](C)C(=O)N(CCC#N)c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1F ZINC001307859099 1070213730 /nfs/dbraw/zinc/21/37/30/1070213730.db2.gz BVVUNHKBTOSGAP-GQWLDOHISA-N 1 2 459.468 3.628 20 30 JHEDLO COC(=O)[C@@H]1C[N@@H+]([C@@H](C)C(=O)N(CCC#N)c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1F ZINC001307859102 1070213821 /nfs/dbraw/zinc/21/38/21/1070213821.db2.gz BVVUNHKBTOSGAP-ONGXBYRLSA-N 1 2 459.468 3.628 20 30 JHEDLO COC(=O)[C@@H]1C[N@H+]([C@@H](C)C(=O)N(CCC#N)c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1F ZINC001307859102 1070213828 /nfs/dbraw/zinc/21/38/28/1070213828.db2.gz BVVUNHKBTOSGAP-ONGXBYRLSA-N 1 2 459.468 3.628 20 30 JHEDLO CCOC(=O)C[N@H+](CCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)Cc1ccccc1O ZINC001307863619 1070216542 /nfs/dbraw/zinc/21/65/42/1070216542.db2.gz XTDAVASJJRSTOD-MRXNPFEDSA-N 1 2 455.580 3.844 20 30 JHEDLO CCOC(=O)C[N@@H+](CCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)Cc1ccccc1O ZINC001307863619 1070216555 /nfs/dbraw/zinc/21/65/55/1070216555.db2.gz XTDAVASJJRSTOD-MRXNPFEDSA-N 1 2 455.580 3.844 20 30 JHEDLO C#CC[C@@H]1CC[N@@H+](CC(=O)Nc2sc(C(=O)Nc3ccccc3)c(C)c2C(=O)OCC)C1 ZINC001308068113 1070300760 /nfs/dbraw/zinc/30/07/60/1070300760.db2.gz MNMANLFUIQDXPT-QGZVFWFLSA-N 1 2 453.564 3.769 20 30 JHEDLO C#CC[C@@H]1CC[N@H+](CC(=O)Nc2sc(C(=O)Nc3ccccc3)c(C)c2C(=O)OCC)C1 ZINC001308068113 1070300775 /nfs/dbraw/zinc/30/07/75/1070300775.db2.gz MNMANLFUIQDXPT-QGZVFWFLSA-N 1 2 453.564 3.769 20 30 JHEDLO CC(C)(C)OC(=O)N[C@@H]1C[N@H+](Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)C[C@H]1C(F)(F)F ZINC001308083964 1070307470 /nfs/dbraw/zinc/30/74/70/1070307470.db2.gz YDHJBLUBHQPAJM-ZMSDIMECSA-N 1 2 475.471 3.611 20 30 JHEDLO CC(C)(C)OC(=O)N[C@@H]1C[N@@H+](Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)C[C@H]1C(F)(F)F ZINC001308083964 1070307490 /nfs/dbraw/zinc/30/74/90/1070307490.db2.gz YDHJBLUBHQPAJM-ZMSDIMECSA-N 1 2 475.471 3.611 20 30 JHEDLO CCCN(CC(F)(F)F)C(=O)C[NH+]1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC001308123854 1070322012 /nfs/dbraw/zinc/32/20/12/1070322012.db2.gz GAJSWAFSXMCVKK-RKDXNWHRSA-N 1 2 450.292 3.890 20 30 JHEDLO Cn1cc(C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(-c2ccc(C#N)cc2)n1 ZINC001308584969 1070394644 /nfs/dbraw/zinc/39/46/44/1070394644.db2.gz MEYJSYPTTSXMTJ-UHFFFAOYSA-N 1 2 453.468 3.936 20 30 JHEDLO C[C@H](C#N)CN(C)S(=O)(=O)N1CC[NH+](Cc2ccc(-c3ccccc3Cl)s2)CC1 ZINC001309022760 1070489884 /nfs/dbraw/zinc/48/98/84/1070489884.db2.gz ZGKYXVBVYVAGND-MRXNPFEDSA-N 1 2 453.033 3.522 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(-c3cccc(C#N)c3)nnc2N2CCO[C@H](C(F)(F)F)C2)c[nH+]1 ZINC001313677021 1070923607 /nfs/dbraw/zinc/92/36/07/1070923607.db2.gz ILMDENDOGATDTB-FQEVSTJZSA-N 1 2 485.514 3.874 20 30 JHEDLO CCN1CC[NH+]([C@H](C)Cn2c(-c3sc(-c4ccccc4)nc3C)nnc2N(C)C[C@@H](C)C#N)CC1 ZINC001313919699 1071557630 /nfs/dbraw/zinc/55/76/30/1071557630.db2.gz FHTRTWHQCCEPMQ-VQTJNVASSA-N 1 2 492.697 3.999 20 30 JHEDLO Cc1ccc([C@@H](Cn2cc[nH+]c2)NC(=O)Nc2ccc(S(=O)(=O)[C@H](C)C#N)cc2)c(C)c1 ZINC001310555943 1069015483 /nfs/dbraw/zinc/01/54/83/1069015483.db2.gz CWXKGEBROORMCO-XMSQKQJNSA-N 1 2 451.552 3.749 20 30 JHEDLO N#Cc1ccc(C[NH+]2CCN(C(=O)Nc3ccc(Cl)c(F)c3N3CCOCC3)CC2)cc1 ZINC001310626628 1069068362 /nfs/dbraw/zinc/06/83/62/1069068362.db2.gz DRVBARCAZMKUEP-UHFFFAOYSA-N 1 2 457.937 3.537 20 30 JHEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1cnc(Cl)nc1Oc1cccc(C#N)c1)C2 ZINC001165011392 721721172 /nfs/dbraw/zinc/72/11/72/721721172.db2.gz PRTSGVYKABUJMS-UHFFFAOYSA-N 1 2 452.950 3.636 20 30 JHEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1cnc(Cl)nc1Oc1cccc(C#N)c1)C2 ZINC001165011392 721721180 /nfs/dbraw/zinc/72/11/80/721721180.db2.gz PRTSGVYKABUJMS-UHFFFAOYSA-N 1 2 452.950 3.636 20 30 JHEDLO C#C[C@H](NC(=O)NC[C@H]1C[N@H+](Cc2cccc(C)c2)CCO1)c1ccc(Br)cc1 ZINC001312938019 1070190144 /nfs/dbraw/zinc/19/01/44/1070190144.db2.gz UZTMPXSZCJIBSC-VXKWHMMOSA-N 1 2 456.384 3.632 20 30 JHEDLO C#C[C@H](NC(=O)NC[C@H]1C[N@@H+](Cc2cccc(C)c2)CCO1)c1ccc(Br)cc1 ZINC001312938019 1070190150 /nfs/dbraw/zinc/19/01/50/1070190150.db2.gz UZTMPXSZCJIBSC-VXKWHMMOSA-N 1 2 456.384 3.632 20 30 JHEDLO COC(=O)[C@H](c1ccc(C#N)cc1)[NH+]1CCC(CO[C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1 ZINC001307979154 1070268036 /nfs/dbraw/zinc/26/80/36/1070268036.db2.gz AZMIYEQCFHJFLN-VXKWHMMOSA-N 1 2 457.571 3.510 20 30 JHEDLO O=C(C[NH+]1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F)NCc1cc(F)cc(F)c1 ZINC001308125916 1070323101 /nfs/dbraw/zinc/32/31/01/1070323101.db2.gz ZHIMICVEILZNDZ-RYUDHWBXSA-N 1 2 452.292 3.684 20 30 JHEDLO CCOC(=O)C1(CC(F)F)CC[NH+]([C@@H](C)C(=O)N(CCC#N)c2ccccc2OC)CC1 ZINC001308153230 1070330135 /nfs/dbraw/zinc/33/01/35/1070330135.db2.gz OIZXRKAYGLKBRA-KRWDZBQOSA-N 1 2 451.514 3.631 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(-c3ccc(OC)cc3OC)nnc2N2CC[C@@](F)(C#N)C2)c[nH+]1 ZINC001313677310 1070924597 /nfs/dbraw/zinc/92/45/97/1070924597.db2.gz OFIUFPZFUVZBBU-RUZDIDTESA-N 1 2 479.560 3.694 20 30 JHEDLO CN(CCCS(C)(=O)=O)c1nnc(-c2ccc(C#N)cc2)n1C[C@H](c1ccco1)[NH+]1CCCCC1 ZINC001314852583 1071227282 /nfs/dbraw/zinc/22/72/82/1071227282.db2.gz HDVRLXMGGGKTJC-JOCHJYFZSA-N 1 2 496.637 3.508 20 30 JHEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc5c(cc4C#N)CCCC5(C)C)CC3)C2=O)cs1 ZINC001164822190 720385816 /nfs/dbraw/zinc/38/58/16/720385816.db2.gz KLUXTPPBLXIHSH-UHFFFAOYSA-N 1 2 478.666 3.645 20 30 JHEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc5c(cc4C#N)CCCC5(C)C)CC3)C2=O)cs1 ZINC001164822190 720385820 /nfs/dbraw/zinc/38/58/20/720385820.db2.gz KLUXTPPBLXIHSH-UHFFFAOYSA-N 1 2 478.666 3.645 20 30 JHEDLO N#C[C@@H](c1nc2ccccc2nc1N1CC[NH+](C2CCCC2)CC1)S(=O)(=O)c1ccccc1 ZINC001165032630 721860132 /nfs/dbraw/zinc/86/01/32/721860132.db2.gz VCNPIUKZRMADOL-QHCPKHFHSA-N 1 2 461.591 3.733 20 30 JHEDLO C[C@H](c1ccc(C#N)cc1)[N@@H+]1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC001307600372 1070074832 /nfs/dbraw/zinc/07/48/32/1070074832.db2.gz ZJOAZOYQGVWNPK-CQSZACIVSA-N 1 2 454.415 3.840 20 30 JHEDLO C[C@H](c1ccc(C#N)cc1)[N@H+]1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC001307600372 1070074851 /nfs/dbraw/zinc/07/48/51/1070074851.db2.gz ZJOAZOYQGVWNPK-CQSZACIVSA-N 1 2 454.415 3.840 20 30 JHEDLO CCN(c1nnc(COc2ccc(C#N)cc2)n1CC[N@@H+]1CCN(C)C(C)(C)C1)C1CCCC1 ZINC001313619146 1070744826 /nfs/dbraw/zinc/74/48/26/1070744826.db2.gz JVDBGSFSVFBAJD-UHFFFAOYSA-N 1 2 465.646 3.524 20 30 JHEDLO CCN(c1nnc(COc2ccc(C#N)cc2)n1CC[N@H+]1CCN(C)C(C)(C)C1)C1CCCC1 ZINC001313619146 1070744836 /nfs/dbraw/zinc/74/48/36/1070744836.db2.gz JVDBGSFSVFBAJD-UHFFFAOYSA-N 1 2 465.646 3.524 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(Cc3c(F)cccc3F)nnc2N2CC[C@](F)(C#N)C2)c[nH+]1 ZINC001313680902 1070939812 /nfs/dbraw/zinc/93/98/12/1070939812.db2.gz XRKRTLWIDOEITN-DEOSSOPVSA-N 1 2 469.515 3.879 20 30 JHEDLO CN(CCCCCO)c1nnc(-c2cccc(C#N)c2)n1Cc1cc[nH+]c(N2CCCCC2)c1 ZINC001314844338 1071197455 /nfs/dbraw/zinc/19/74/55/1071197455.db2.gz GWJMUQMBCMTXQX-UHFFFAOYSA-N 1 2 459.598 3.849 20 30 JHEDLO CCN1CC[NH+]([C@@H](C)Cn2c(-c3sc(-c4ccccc4)nc3C)nnc2N(C)C[C@@H](C)C#N)CC1 ZINC001313919697 1071557342 /nfs/dbraw/zinc/55/73/42/1071557342.db2.gz FHTRTWHQCCEPMQ-PMACEKPBSA-N 1 2 492.697 3.999 20 30 JHEDLO Cc1ccc([C@H](Cn2cc[nH+]c2)NC(=O)Nc2ccc(S(=O)(=O)[C@@H](C)C#N)cc2)c(C)c1 ZINC001310555940 1069014948 /nfs/dbraw/zinc/01/49/48/1069014948.db2.gz CWXKGEBROORMCO-AVRDEDQJSA-N 1 2 451.552 3.749 20 30 JHEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCC2(CC1)CN(c1cccc[nH+]1)CCO2 ZINC001164872393 721220153 /nfs/dbraw/zinc/22/01/53/721220153.db2.gz NUHXWNWSBGESHL-UHFFFAOYSA-N 1 2 491.926 3.599 20 30 JHEDLO C=CCOC[C@@H]1CCC[C@]12CN(c1ncccc1C(=O)N1CC[NH+](Cc3ccccc3)CC1)CCO2 ZINC001164977018 722168648 /nfs/dbraw/zinc/16/86/48/722168648.db2.gz MJTVNOBSEYKKCA-SVEHJYQDSA-N 1 2 490.648 3.618 20 30 JHEDLO Cc1ccc(NC(=O)C2CC[NH+](CC(=O)Nc3ccccc3SC[C@@H](C)C#N)CC2)nc1 ZINC001307535797 1070040628 /nfs/dbraw/zinc/04/06/28/1070040628.db2.gz RSQTZTNRULYKMV-SFHVURJKSA-N 1 2 451.596 3.931 20 30 JHEDLO Cc1ccc(NC(=O)[C@H]2CCC[N@@H+](CC(=O)Nc3ccccc3SC[C@H](C)C#N)C2)nc1 ZINC001307545094 1070045587 /nfs/dbraw/zinc/04/55/87/1070045587.db2.gz FHAJRVGMEBRGRY-MOPGFXCFSA-N 1 2 451.596 3.931 20 30 JHEDLO Cc1ccc(NC(=O)[C@H]2CCC[N@H+](CC(=O)Nc3ccccc3SC[C@H](C)C#N)C2)nc1 ZINC001307545094 1070045597 /nfs/dbraw/zinc/04/55/97/1070045597.db2.gz FHAJRVGMEBRGRY-MOPGFXCFSA-N 1 2 451.596 3.931 20 30 JHEDLO N#Cc1cccc(NC(=O)C2CC[NH+](Cc3csc(CNC(=O)c4ccccc4)n3)CC2)c1 ZINC001307574903 1070060767 /nfs/dbraw/zinc/06/07/67/1070060767.db2.gz SATXSBSXXCTWEB-UHFFFAOYSA-N 1 2 459.575 3.795 20 30 JHEDLO N#Cc1ccc(S(=O)(=O)CC[NH+]2CCC(COc3ccccc3C(F)(F)F)CC2)nc1 ZINC001307695186 1070132677 /nfs/dbraw/zinc/13/26/77/1070132677.db2.gz IQQBFLYFYRNILP-UHFFFAOYSA-N 1 2 453.486 3.537 20 30 JHEDLO CCN(CC(C)C)c1nnc(-c2ccc(C#N)cc2)n1Cc1ccc(N2CCO[C@H](C)C2)[nH+]c1 ZINC001313626676 1070755726 /nfs/dbraw/zinc/75/57/26/1070755726.db2.gz PAYPIGXSPGNEFN-HXUWFJFHSA-N 1 2 459.598 3.967 20 30 JHEDLO CC[C@@H]1CCC[C@H]1Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CC(=O)N(CC)CC)CC1 ZINC001306317933 1068739814 /nfs/dbraw/zinc/73/98/14/1068739814.db2.gz TZJQVHYGWCOZOW-VWNXMTODSA-N 1 2 477.657 3.633 20 30 JHEDLO Cc1ccc(NC(=O)[C@@H]2CCC[N@@H+](CC(=O)Nc3ccccc3SC[C@@H](C)C#N)C2)nc1 ZINC001307545099 1070045636 /nfs/dbraw/zinc/04/56/36/1070045636.db2.gz FHAJRVGMEBRGRY-RBUKOAKNSA-N 1 2 451.596 3.931 20 30 JHEDLO Cc1ccc(NC(=O)[C@@H]2CCC[N@H+](CC(=O)Nc3ccccc3SC[C@@H](C)C#N)C2)nc1 ZINC001307545099 1070045645 /nfs/dbraw/zinc/04/56/45/1070045645.db2.gz FHAJRVGMEBRGRY-RBUKOAKNSA-N 1 2 451.596 3.931 20 30 JHEDLO Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)C[NH+]2CCC(OC[C@@H]3CCOC3)CC2)c1C#N ZINC001307648735 1070100843 /nfs/dbraw/zinc/10/08/43/1070100843.db2.gz QSRQQEYBVLBMMO-LJQANCHMSA-N 1 2 454.546 3.561 20 30 JHEDLO C#C[C@H](NC(=O)NC[C@@H]1C[N@H+](Cc2cccc(C)c2)CCO1)c1ccc(Br)cc1 ZINC001312938020 1070190279 /nfs/dbraw/zinc/19/02/79/1070190279.db2.gz UZTMPXSZCJIBSC-YADHBBJMSA-N 1 2 456.384 3.632 20 30 JHEDLO C#C[C@H](NC(=O)NC[C@@H]1C[N@@H+](Cc2cccc(C)c2)CCO1)c1ccc(Br)cc1 ZINC001312938020 1070190286 /nfs/dbraw/zinc/19/02/86/1070190286.db2.gz UZTMPXSZCJIBSC-YADHBBJMSA-N 1 2 456.384 3.632 20 30 JHEDLO Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)C[N@@H+](C)C[C@@H](C)NC(=O)OC(C)(C)C)c1C#N ZINC001307973671 1070265099 /nfs/dbraw/zinc/26/50/99/1070265099.db2.gz HMDDWIRLUBGOMA-OAHLLOKOSA-N 1 2 457.550 3.888 20 30 JHEDLO Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)C[N@H+](C)C[C@@H](C)NC(=O)OC(C)(C)C)c1C#N ZINC001307973671 1070265113 /nfs/dbraw/zinc/26/51/13/1070265113.db2.gz HMDDWIRLUBGOMA-OAHLLOKOSA-N 1 2 457.550 3.888 20 30 JHEDLO COc1ccc([C@@H]2C[N@H+](Cc3c(C#N)cccc3[N+](=O)[O-])C[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC001308014166 1070281035 /nfs/dbraw/zinc/28/10/35/1070281035.db2.gz KEMCQZFATHTGOX-PZJWPPBQSA-N 1 2 452.511 3.968 20 30 JHEDLO COc1ccc([C@@H]2C[N@@H+](Cc3c(C#N)cccc3[N+](=O)[O-])C[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC001308014166 1070281046 /nfs/dbraw/zinc/28/10/46/1070281046.db2.gz KEMCQZFATHTGOX-PZJWPPBQSA-N 1 2 452.511 3.968 20 30 JHEDLO CN(C)c1ccc(Cn2c([C@@H]3CCO[C@H]3C(C)(C)C)nnc2N2CCC(C)(C#N)CC2)c[nH+]1 ZINC001314658971 1070780408 /nfs/dbraw/zinc/78/04/08/1070780408.db2.gz NQOSYQVTCIVUOT-TZIWHRDSSA-N 1 2 451.619 3.836 20 30 JHEDLO CN(C)c1ccc(Cn2c(COc3ccc(C#N)cc3)nnc2N(C)CC2CC(F)(F)C2)c[nH+]1 ZINC001314659007 1070780625 /nfs/dbraw/zinc/78/06/25/1070780625.db2.gz OWZGXTDKUYWGEZ-UHFFFAOYSA-N 1 2 467.524 3.720 20 30 JHEDLO CC(C)(C)OC(=O)N1C[C@H](NC(=O)Nc2cccc(-c3[nH+]cc4n3CCCC4)c2)[C@@H](C#N)C1 ZINC001310683312 1069108278 /nfs/dbraw/zinc/10/82/78/1069108278.db2.gz VHPPCDBVUZAADO-PXNSSMCTSA-N 1 2 450.543 3.767 20 30 JHEDLO CC(C)(C)OC(=O)N1CC[NH+](CCOc2ccccc2NC(=O)NCC(C)(C)CC#N)CC1 ZINC001310846910 1069192435 /nfs/dbraw/zinc/19/24/35/1069192435.db2.gz VHAAGHCMUWGZJN-UHFFFAOYSA-N 1 2 459.591 3.679 20 30 JHEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc3c(cc1C#N)COCC3)CC2 ZINC001164658567 719355543 /nfs/dbraw/zinc/35/55/43/719355543.db2.gz JGUHQXDDWLEFTN-UHFFFAOYSA-N 1 2 454.578 3.721 20 30 JHEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc3c(cc1C#N)COCC3)CC2 ZINC001164658567 719355545 /nfs/dbraw/zinc/35/55/45/719355545.db2.gz JGUHQXDDWLEFTN-UHFFFAOYSA-N 1 2 454.578 3.721 20 30 JHEDLO CSc1nc(Cl)c(C=NO)c(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)n1 ZINC001164673098 719500613 /nfs/dbraw/zinc/50/06/13/719500613.db2.gz NPLAIOAOBZXJMN-UHFFFAOYSA-N 1 2 465.982 3.671 20 30 JHEDLO CSc1nc(Cl)c(C=NO)c(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)n1 ZINC001164673098 719500618 /nfs/dbraw/zinc/50/06/18/719500618.db2.gz NPLAIOAOBZXJMN-UHFFFAOYSA-N 1 2 465.982 3.671 20 30 JHEDLO N#Cc1cccc(-c2cc(C(F)(F)N3CC[NH+](CCc4ccccn4)CC3)c(Cl)nn2)c1 ZINC001165056185 722021104 /nfs/dbraw/zinc/02/11/04/722021104.db2.gz YZZVNQIVXKUWPW-UHFFFAOYSA-N 1 2 454.912 3.973 20 30 JHEDLO O=C(NCC[NH+]1Cc2ccccc2C1)N1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC001311778662 1069542984 /nfs/dbraw/zinc/54/29/84/1069542984.db2.gz RERIAWQWUVTNFQ-OKILXGFUSA-N 1 2 457.365 3.815 20 30 JHEDLO Cc1cc(Br)cn2cc(CCNC(=O)N3CCc4c(CC#N)cccc4C3)[nH+]c12 ZINC001312474220 1069958632 /nfs/dbraw/zinc/95/86/32/1069958632.db2.gz ATKJLSMALJAUKQ-UHFFFAOYSA-N 1 2 452.356 3.782 20 30 JHEDLO CC(C)(C)OC(=O)N[C@@H]1C[N@H+](Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)C[C@H]1C(F)(F)F ZINC001308083962 1070307923 /nfs/dbraw/zinc/30/79/23/1070307923.db2.gz YDHJBLUBHQPAJM-BFYDXBDKSA-N 1 2 475.471 3.611 20 30 JHEDLO CC(C)(C)OC(=O)N[C@@H]1C[N@@H+](Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)C[C@H]1C(F)(F)F ZINC001308083962 1070307943 /nfs/dbraw/zinc/30/79/43/1070307943.db2.gz YDHJBLUBHQPAJM-BFYDXBDKSA-N 1 2 475.471 3.611 20 30 JHEDLO C#CC[N@H+]1CCC[C@H](NCc2nc(N(C)C)n(-c3ccc(Br)cc3)c2Cl)C1 ZINC001308937663 1070462267 /nfs/dbraw/zinc/46/22/67/1070462267.db2.gz VAIADWOZPPHXIK-INIZCTEOSA-N 1 2 450.812 3.541 20 30 JHEDLO C#CC[N@@H+]1CCC[C@H](NCc2nc(N(C)C)n(-c3ccc(Br)cc3)c2Cl)C1 ZINC001308937663 1070462272 /nfs/dbraw/zinc/46/22/72/1070462272.db2.gz VAIADWOZPPHXIK-INIZCTEOSA-N 1 2 450.812 3.541 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(-c3cccc(C#N)c3)nnc2N2CCO[C@@H](C(F)(F)F)C2)c[nH+]1 ZINC001313677022 1070923440 /nfs/dbraw/zinc/92/34/40/1070923440.db2.gz ILMDENDOGATDTB-HXUWFJFHSA-N 1 2 485.514 3.874 20 30 JHEDLO CCC[C@@H](C)N(C)c1nnc(-c2ccc(C#N)cc2)n1C[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC001306568931 1069236225 /nfs/dbraw/zinc/23/62/25/1069236225.db2.gz QTUPJGQBFHUNOY-NQIIRXRSSA-N 1 2 459.602 3.942 20 30 JHEDLO CCC[C@@H](C)N(C)c1nnc(-c2ccc(C#N)cc2)n1C[C@@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC001306568931 1069236235 /nfs/dbraw/zinc/23/62/35/1069236235.db2.gz QTUPJGQBFHUNOY-NQIIRXRSSA-N 1 2 459.602 3.942 20 30 JHEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1ncc(C#N)c3sc(-c4ccccc4)cc31)CC2 ZINC001164708700 719911514 /nfs/dbraw/zinc/91/15/14/719911514.db2.gz HTPISFXLDZURKO-UHFFFAOYSA-N 1 2 497.628 3.519 20 30 JHEDLO CC(=O)NC[C@H]1c2[nH+]cn(C(C)C)c2CCN1C(F)(F)c1cc(Cl)nc(Cl)c1C#N ZINC001164726489 720310793 /nfs/dbraw/zinc/31/07/93/720310793.db2.gz ZWMAZZWMPRQXJY-HNNXBMFYSA-N 1 2 457.312 3.822 20 30 JHEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1Cc2c[nH+]cn2C[C@H](COCC2CC2)C1 ZINC001164757043 720978437 /nfs/dbraw/zinc/97/84/37/720978437.db2.gz MEYOFGBQNRVPOD-HNNXBMFYSA-N 1 2 479.915 3.588 20 30 JHEDLO Cc1cccc(N(CCC#N)C(=O)C[N@@H+]2CCC[C@@H](c3ncc(Br)cn3)C2)c1C ZINC001308076961 1070304399 /nfs/dbraw/zinc/30/43/99/1070304399.db2.gz VPUFZBFANWMCHC-GOSISDBHSA-N 1 2 456.388 3.982 20 30 JHEDLO Cc1cccc(N(CCC#N)C(=O)C[N@H+]2CCC[C@@H](c3ncc(Br)cn3)C2)c1C ZINC001308076961 1070304420 /nfs/dbraw/zinc/30/44/20/1070304420.db2.gz VPUFZBFANWMCHC-GOSISDBHSA-N 1 2 456.388 3.982 20 30 JHEDLO COc1c(O)ccc(C[N@@H+]2C[C@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)c1[N+](=O)[O-] ZINC001308962377 1070467099 /nfs/dbraw/zinc/46/70/99/1070467099.db2.gz JOYGQUDTFVDVSL-DTORHVGOSA-N 1 2 450.282 3.912 20 30 JHEDLO COc1c(O)ccc(C[N@H+]2C[C@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)c1[N+](=O)[O-] ZINC001308962377 1070467102 /nfs/dbraw/zinc/46/71/02/1070467102.db2.gz JOYGQUDTFVDVSL-DTORHVGOSA-N 1 2 450.282 3.912 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(-c3ccc(OC)cc3OC)nnc2N2CC[C@](F)(C#N)C2)c[nH+]1 ZINC001313677313 1070924569 /nfs/dbraw/zinc/92/45/69/1070924569.db2.gz OFIUFPZFUVZBBU-VWLOTQADSA-N 1 2 479.560 3.694 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(Cn3nc(C)cc3C)nnc2N2CCC(C)(C#N)CC2)c[nH+]1 ZINC001313678304 1070928417 /nfs/dbraw/zinc/92/84/17/1070928417.db2.gz HNJKBKUTVCTGCQ-UHFFFAOYSA-N 1 2 461.618 3.559 20 30 JHEDLO CCN(Cc1nc(=O)c2sccc2[nH]1)c1nnc(-c2ccc(C#N)cc2)n1C[C@H](C)[NH+](C)C ZINC001313756349 1071098655 /nfs/dbraw/zinc/09/86/55/1071098655.db2.gz BTBQQCKCRXQAJV-HNNXBMFYSA-N 1 2 462.583 3.504 20 30 JHEDLO N#Cc1ccccc1Oc1nc(Cl)ncc1N1CCC2(CC1)C(=O)NCC[N@H+]2Cc1ccccc1 ZINC001164948250 721981626 /nfs/dbraw/zinc/98/16/26/721981626.db2.gz KEUZURGKVTZTPW-UHFFFAOYSA-N 1 2 488.979 3.765 20 30 JHEDLO N#Cc1ccccc1Oc1nc(Cl)ncc1N1CCC2(CC1)C(=O)NCC[N@@H+]2Cc1ccccc1 ZINC001164948250 721981627 /nfs/dbraw/zinc/98/16/27/721981627.db2.gz KEUZURGKVTZTPW-UHFFFAOYSA-N 1 2 488.979 3.765 20 30 JHEDLO COc1ccc(CCC(=O)N2CCC[N@H+](Cc3cc(C#N)ccc3Br)CC2)cc1 ZINC001307446596 1069987764 /nfs/dbraw/zinc/98/77/64/1069987764.db2.gz SWKHEMISCVOFQK-UHFFFAOYSA-N 1 2 456.384 3.996 20 30 JHEDLO COc1ccc(CCC(=O)N2CCC[N@@H+](Cc3cc(C#N)ccc3Br)CC2)cc1 ZINC001307446596 1069987773 /nfs/dbraw/zinc/98/77/73/1069987773.db2.gz SWKHEMISCVOFQK-UHFFFAOYSA-N 1 2 456.384 3.996 20 30 JHEDLO COC(=O)[C@H](c1ccc(C#N)cc1)[NH+]1CCC(CO[C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1 ZINC001307979155 1070267837 /nfs/dbraw/zinc/26/78/37/1070267837.db2.gz AZMIYEQCFHJFLN-YADHBBJMSA-N 1 2 457.571 3.510 20 30 JHEDLO CCCN(CC(F)(F)F)C(=O)C[NH+]1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC001308123853 1070321583 /nfs/dbraw/zinc/32/15/83/1070321583.db2.gz GAJSWAFSXMCVKK-IUCAKERBSA-N 1 2 450.292 3.890 20 30 JHEDLO CN(CCCCCO)c1nnc(-c2ccc(C#N)cc2)n1Cc1cc[nH+]c(N2CCCCC2)c1 ZINC001314844885 1071198824 /nfs/dbraw/zinc/19/88/24/1071198824.db2.gz NEKDRJWKDDFJPJ-UHFFFAOYSA-N 1 2 459.598 3.849 20 30 JHEDLO N#CC1(c2ccc(N3CCC4(CC3)COCC[N@H+]4Cc3ccc(F)cc3)nc2)CCOCC1 ZINC001164670233 719519018 /nfs/dbraw/zinc/51/90/18/719519018.db2.gz BVHKSERKTFUPQY-UHFFFAOYSA-N 1 2 450.558 3.664 20 30 JHEDLO N#CC1(c2ccc(N3CCC4(CC3)COCC[N@@H+]4Cc3ccc(F)cc3)nc2)CCOCC1 ZINC001164670233 719519024 /nfs/dbraw/zinc/51/90/24/719519024.db2.gz BVHKSERKTFUPQY-UHFFFAOYSA-N 1 2 450.558 3.664 20 30 JHEDLO C=CCn1c(=O)c2ccc(C(=O)N(CCCc3ccccc3)CC[NH+](C)C)cc2[nH]c1=S ZINC001306651575 1069363095 /nfs/dbraw/zinc/36/30/95/1069363095.db2.gz IGMHBBLYTHOSEG-UHFFFAOYSA-N 1 2 450.608 3.508 20 30 JHEDLO Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)C[NH+]2CCC(OC[C@H]3CCOC3)CC2)c1C#N ZINC001307648734 1070100853 /nfs/dbraw/zinc/10/08/53/1070100853.db2.gz QSRQQEYBVLBMMO-IBGZPJMESA-N 1 2 454.546 3.561 20 30 JHEDLO CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)C[NH+]3CCC(c4nc(N)n[nH]4)CC3)sc2C1 ZINC001307809151 1070193262 /nfs/dbraw/zinc/19/32/62/1070193262.db2.gz XBSYQOVBNHLQSB-HNNXBMFYSA-N 1 2 455.632 3.679 20 30 JHEDLO N#Cc1ccccc1NC(=O)CC[N@@H+]1CC[C@@H](c2cccc(F)c2)[C@@H](NC(=O)C(F)(F)F)C1 ZINC001307914362 1070237616 /nfs/dbraw/zinc/23/76/16/1070237616.db2.gz KXFLAFKMLQHROT-ICSRJNTNSA-N 1 2 462.447 3.563 20 30 JHEDLO N#Cc1ccccc1NC(=O)CC[N@H+]1CC[C@@H](c2cccc(F)c2)[C@@H](NC(=O)C(F)(F)F)C1 ZINC001307914362 1070237610 /nfs/dbraw/zinc/23/76/10/1070237610.db2.gz KXFLAFKMLQHROT-ICSRJNTNSA-N 1 2 462.447 3.563 20 30 JHEDLO CCOC(=O)C1(CC(F)F)CC[NH+]([C@H](C)C(=O)N(CCC#N)c2ccccc2OC)CC1 ZINC001308153231 1070330239 /nfs/dbraw/zinc/33/02/39/1070330239.db2.gz OIZXRKAYGLKBRA-QGZVFWFLSA-N 1 2 451.514 3.631 20 30 JHEDLO C[NH+](C)[C@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CCCC[C@H](S(C)(=O)=O)C1)c1ccsc1 ZINC001314648464 1070752353 /nfs/dbraw/zinc/75/23/53/1070752353.db2.gz KQKJJIYHAOHPSL-FCHUYYIVSA-N 1 2 498.678 3.585 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(-c3cc(Br)c[nH]3)nnc2N(C)C[C@@H](C)C#N)c[nH+]1 ZINC001313674675 1070913638 /nfs/dbraw/zinc/91/36/38/1070913638.db2.gz VXCQXCVENDMCMA-HNNXBMFYSA-N 1 2 471.407 3.921 20 30 JHEDLO N#Cc1ccc(NC(=O)N2CC[NH+](Cc3ccsc3)CC2)c(I)c1 ZINC001311208741 1069297720 /nfs/dbraw/zinc/29/77/20/1069297720.db2.gz ZKXLZSFGVZXVLG-UHFFFAOYSA-N 1 2 452.321 3.574 20 30 JHEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1cnc(Cl)nc1Oc1ccccc1C#N)C2 ZINC001165010884 721720806 /nfs/dbraw/zinc/72/08/06/721720806.db2.gz KKFOWJYLJUWCSW-UHFFFAOYSA-N 1 2 452.950 3.636 20 30 JHEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1cnc(Cl)nc1Oc1ccccc1C#N)C2 ZINC001165010884 721720811 /nfs/dbraw/zinc/72/08/11/721720811.db2.gz KKFOWJYLJUWCSW-UHFFFAOYSA-N 1 2 452.950 3.636 20 30 JHEDLO CSc1nc(Cl)c(C=NO)c(N2CCc3c(C[N@H+](C)Cc4ccco4)cncc3C2)n1 ZINC001164910006 721750287 /nfs/dbraw/zinc/75/02/87/721750287.db2.gz XNQOGGUPWQVZAK-UHFFFAOYSA-N 1 2 458.975 3.843 20 30 JHEDLO CSc1nc(Cl)c(C=NO)c(N2CCc3c(C[N@@H+](C)Cc4ccco4)cncc3C2)n1 ZINC001164910006 721750292 /nfs/dbraw/zinc/75/02/92/721750292.db2.gz XNQOGGUPWQVZAK-UHFFFAOYSA-N 1 2 458.975 3.843 20 30 JHEDLO O=C(NCC[NH+]1Cc2ccccc2C1)N1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC001311778659 1069542991 /nfs/dbraw/zinc/54/29/91/1069542991.db2.gz RERIAWQWUVTNFQ-KBPBESRZSA-N 1 2 457.365 3.815 20 30 JHEDLO COc1ccccc1N(CCC#N)C(=O)[C@H](C)[NH+]1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1 ZINC001307501332 1070020245 /nfs/dbraw/zinc/02/02/45/1070020245.db2.gz QGVVWIUQZXIMPA-SFHVURJKSA-N 1 2 452.511 3.782 20 30 JHEDLO Cc1ccc(NC(=O)C2CC[NH+](CC(=O)Nc3ccccc3SC[C@H](C)C#N)CC2)nc1 ZINC001307535796 1070040737 /nfs/dbraw/zinc/04/07/37/1070040737.db2.gz RSQTZTNRULYKMV-GOSISDBHSA-N 1 2 451.596 3.931 20 30 JHEDLO C[C@H](C#N)CSc1ccccc1NC(=O)C[NH+]1CCC2(C[C@H]2C(=O)N2CCCCC2)CC1 ZINC001307620495 1070083653 /nfs/dbraw/zinc/08/36/53/1070083653.db2.gz MALAAUUBJFODFP-UXHICEINSA-N 1 2 454.640 3.991 20 30 JHEDLO O=C(C[N@@H+]1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F)NCc1cc(F)cc(F)c1 ZINC001308125917 1070322830 /nfs/dbraw/zinc/32/28/30/1070322830.db2.gz ZHIMICVEILZNDZ-TXEJJXNPSA-N 1 2 452.292 3.684 20 30 JHEDLO O=C(C[N@H+]1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F)NCc1cc(F)cc(F)c1 ZINC001308125917 1070322849 /nfs/dbraw/zinc/32/28/49/1070322849.db2.gz ZHIMICVEILZNDZ-TXEJJXNPSA-N 1 2 452.292 3.684 20 30 JHEDLO CCSCCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](Cc2cc(C)no2)CC1 ZINC001314613153 1070680452 /nfs/dbraw/zinc/68/04/52/1070680452.db2.gz HMPYBDIVLVMWKN-UHFFFAOYSA-N 1 2 451.600 3.579 20 30 JHEDLO CCN(CC(C)C)c1nnc(-c2cccc(C#N)c2)n1C[C@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC001313629155 1070759970 /nfs/dbraw/zinc/75/99/70/1070759970.db2.gz VGGBRAHYPCKFJS-OAQYLSRUSA-N 1 2 459.602 3.800 20 30 JHEDLO CCN(CC(C)C)c1nnc(-c2cccc(C#N)c2)n1C[C@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC001313629155 1070759982 /nfs/dbraw/zinc/75/99/82/1070759982.db2.gz VGGBRAHYPCKFJS-OAQYLSRUSA-N 1 2 459.602 3.800 20 30 JHEDLO CCc1nnc(N2CCN(c3ccc(C#N)cc3Cl)CC2)n1Cc1ccc(N(CC)CC)[nH+]c1 ZINC001306191909 1068583304 /nfs/dbraw/zinc/58/33/04/1068583304.db2.gz BVUMJMOKWZTDSR-UHFFFAOYSA-N 1 2 479.032 3.982 20 30 JHEDLO C=CCOC[C@H]1CCC[C@@]12CN(c1ncccc1C(=O)N1CC[NH+](Cc3ccccc3)CC1)CCO2 ZINC001164977020 722168624 /nfs/dbraw/zinc/16/86/24/722168624.db2.gz MJTVNOBSEYKKCA-VAVYLYDRSA-N 1 2 490.648 3.618 20 30 JHEDLO CCO[C@H]1C[C@H](N(C)c2nnc(-c3cccc(C#N)c3)n2Cc2ccc(N(C)C)[nH+]c2)C1(C)C ZINC001314250388 1069976155 /nfs/dbraw/zinc/97/61/55/1069976155.db2.gz XUFXSCYTLVVWDY-VXKWHMMOSA-N 1 2 459.598 3.966 20 30 JHEDLO C[C@@H](C#N)CSc1ccccc1NC(=O)C[NH+]1CCC2(C[C@H]2C(=O)N2CCCCC2)CC1 ZINC001307620494 1070083849 /nfs/dbraw/zinc/08/38/49/1070083849.db2.gz MALAAUUBJFODFP-PMACEKPBSA-N 1 2 454.640 3.991 20 30 JHEDLO CC(C)(C)OC(=O)N1CCc2nc(C[N@@H+]3CCC[C@H](Nc4ccc(C#N)cn4)C3)sc2C1 ZINC001308949470 1070464713 /nfs/dbraw/zinc/46/47/13/1070464713.db2.gz REJJKZUGFQMJPN-KRWDZBQOSA-N 1 2 454.600 3.779 20 30 JHEDLO CC(C)(C)OC(=O)N1CCc2nc(C[N@H+]3CCC[C@H](Nc4ccc(C#N)cn4)C3)sc2C1 ZINC001308949470 1070464721 /nfs/dbraw/zinc/46/47/21/1070464721.db2.gz REJJKZUGFQMJPN-KRWDZBQOSA-N 1 2 454.600 3.779 20 30 JHEDLO CCN(CC)c1ccc(Cn2c([C@@H]3CCCOC3)nnc2N(C)Cc2cccc(C#N)c2)c[nH+]1 ZINC001313678531 1070929892 /nfs/dbraw/zinc/92/98/92/1070929892.db2.gz CKOPJGJQRXRFFS-HSZRJFAPSA-N 1 2 459.598 3.970 20 30 JHEDLO CCN(Cc1cccs1)c1nnc(COc2ccc(C#N)cc2)n1CC[N@@H+]1CCOC[C@H]1C ZINC001313747257 1071076739 /nfs/dbraw/zinc/07/67/39/1071076739.db2.gz SJMXJDXLISIQDO-LJQANCHMSA-N 1 2 466.611 3.537 20 30 JHEDLO CCN(Cc1cccs1)c1nnc(COc2ccc(C#N)cc2)n1CC[N@H+]1CCOC[C@H]1C ZINC001313747257 1071076754 /nfs/dbraw/zinc/07/67/54/1071076754.db2.gz SJMXJDXLISIQDO-LJQANCHMSA-N 1 2 466.611 3.537 20 30 JHEDLO N#Cc1cccc(Oc2ccc(NC(=O)N[C@H](Cc3ccccc3)C[NH+]3CCOCC3)cn2)c1 ZINC001310114947 1071126453 /nfs/dbraw/zinc/12/64/53/1071126453.db2.gz ZWACPUUQRWCTTD-HSZRJFAPSA-N 1 2 457.534 3.811 20 30 JHEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(-c5ccc(F)cc5)ccc4C#N)CC3)C2=O)cs1 ZINC001164826616 720360408 /nfs/dbraw/zinc/36/04/08/720360408.db2.gz XQSYEBOOSVYNSZ-UHFFFAOYSA-N 1 2 490.608 3.838 20 30 JHEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(-c5ccc(F)cc5)ccc4C#N)CC3)C2=O)cs1 ZINC001164826616 720360414 /nfs/dbraw/zinc/36/04/14/720360414.db2.gz XQSYEBOOSVYNSZ-UHFFFAOYSA-N 1 2 490.608 3.838 20 30 JHEDLO C=CCOC[C@H]1CCC[C@]12CN(c1ncccc1C(=O)N1CC[NH+](Cc3ccccc3)CC1)CCO2 ZINC001164977016 722168756 /nfs/dbraw/zinc/16/87/56/722168756.db2.gz MJTVNOBSEYKKCA-IRPSRAIASA-N 1 2 490.648 3.618 20 30 JHEDLO CCOC(=O)c1c(NC(=O)C[N@H+](C)C[C@H](O)c2cccc(C#N)c2)sc2c1CC[C@@H](C)C2 ZINC001307908749 1070235439 /nfs/dbraw/zinc/23/54/39/1070235439.db2.gz MCBMMHXJFSYKJE-BEFAXECRSA-N 1 2 455.580 3.525 20 30 JHEDLO CCOC(=O)c1c(NC(=O)C[N@@H+](C)C[C@H](O)c2cccc(C#N)c2)sc2c1CC[C@@H](C)C2 ZINC001307908749 1070235445 /nfs/dbraw/zinc/23/54/45/1070235445.db2.gz MCBMMHXJFSYKJE-BEFAXECRSA-N 1 2 455.580 3.525 20 30 JHEDLO N#Cc1ccc(CNC(=O)CN2CC[NH+](Cc3cccc(OCc4ccccc4)c3)CC2)cc1 ZINC001307990463 1070272221 /nfs/dbraw/zinc/27/22/21/1070272221.db2.gz HIRPRLKYKPIIOJ-UHFFFAOYSA-N 1 2 454.574 3.571 20 30 JHEDLO C#CC[C@H]1CC[N@@H+](CC(=O)Nc2sc(C(=O)Nc3ccccc3)c(C)c2C(=O)OCC)C1 ZINC001308068111 1070301181 /nfs/dbraw/zinc/30/11/81/1070301181.db2.gz MNMANLFUIQDXPT-KRWDZBQOSA-N 1 2 453.564 3.769 20 30 JHEDLO C#CC[C@H]1CC[N@H+](CC(=O)Nc2sc(C(=O)Nc3ccccc3)c(C)c2C(=O)OCC)C1 ZINC001308068111 1070301197 /nfs/dbraw/zinc/30/11/97/1070301197.db2.gz MNMANLFUIQDXPT-KRWDZBQOSA-N 1 2 453.564 3.769 20 30 JHEDLO C[NH+](C)[C@@H](Cn1c([C@@H]2CCCOC2)nnc1N1CCC(CC#N)CC1)c1c(F)cccc1F ZINC001314650282 1070758548 /nfs/dbraw/zinc/75/85/48/1070758548.db2.gz HJLVQSIKCOOVPI-NQIIRXRSSA-N 1 2 458.557 3.883 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(COc3ccc(C#N)cc3)nnc2N(C)[C@@H]2CCSC2)c[nH+]1 ZINC001313679002 1070932924 /nfs/dbraw/zinc/93/29/24/1070932924.db2.gz NYVZVPYWPWCHPR-OAQYLSRUSA-N 1 2 477.638 3.960 20 30 JHEDLO N#CCCn1ccc(NC(=O)N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)n1 ZINC001310329352 1071311508 /nfs/dbraw/zinc/31/15/08/1071311508.db2.gz ALFZPEHVMJFLKC-UHFFFAOYSA-N 1 2 458.566 3.752 20 30 JHEDLO CCOc1ccccc1C[N@@H+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)[C@H](C)C1 ZINC001311072199 1069264401 /nfs/dbraw/zinc/26/44/01/1069264401.db2.gz OSVDRZZRZUUGDJ-OAHLLOKOSA-N 1 2 458.360 3.853 20 30 JHEDLO CCOc1ccccc1C[N@H+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)[C@H](C)C1 ZINC001311072199 1069264410 /nfs/dbraw/zinc/26/44/10/1069264410.db2.gz OSVDRZZRZUUGDJ-OAHLLOKOSA-N 1 2 458.360 3.853 20 30 JHEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc5cc(F)ccc5c(Cl)c4C#N)CC3)C2=O)cs1 ZINC001164820484 720385572 /nfs/dbraw/zinc/38/55/72/720385572.db2.gz CDKKCGPEKJAPOL-UHFFFAOYSA-N 1 2 499.015 3.977 20 30 JHEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc5cc(F)ccc5c(Cl)c4C#N)CC3)C2=O)cs1 ZINC001164820484 720385580 /nfs/dbraw/zinc/38/55/80/720385580.db2.gz CDKKCGPEKJAPOL-UHFFFAOYSA-N 1 2 499.015 3.977 20 30 JHEDLO CCO[C@@H]1C[C@@H](N(C)c2nnc(-c3cccc(C#N)c3)n2Cc2ccc(N(C)C)[nH+]c2)C1(C)C ZINC001314250386 1069974891 /nfs/dbraw/zinc/97/48/91/1069974891.db2.gz XUFXSCYTLVVWDY-FGZHOGPDSA-N 1 2 459.598 3.966 20 30 JHEDLO COC(=O)[C@@H]1C[N@H+](CC(=O)N(CCC#N)c2cccc(C)c2C)C[C@H]1c1ccc(F)cc1F ZINC001307862204 1070215569 /nfs/dbraw/zinc/21/55/69/1070215569.db2.gz XLZCPIROEQQLOC-LEWJYISDSA-N 1 2 455.505 3.717 20 30 JHEDLO COC(=O)[C@@H]1C[N@@H+](CC(=O)N(CCC#N)c2cccc(C)c2C)C[C@H]1c1ccc(F)cc1F ZINC001307862204 1070215580 /nfs/dbraw/zinc/21/55/80/1070215580.db2.gz XLZCPIROEQQLOC-LEWJYISDSA-N 1 2 455.505 3.717 20 30 JHEDLO CCOC(=O)c1c(NC(=O)C[N@H+](C)C[C@@H](O)c2cccc(C#N)c2)sc2c1CC[C@H](C)C2 ZINC001307908753 1070235473 /nfs/dbraw/zinc/23/54/73/1070235473.db2.gz MCBMMHXJFSYKJE-HNAYVOBHSA-N 1 2 455.580 3.525 20 30 JHEDLO CCOC(=O)c1c(NC(=O)C[N@@H+](C)C[C@@H](O)c2cccc(C#N)c2)sc2c1CC[C@H](C)C2 ZINC001307908753 1070235480 /nfs/dbraw/zinc/23/54/80/1070235480.db2.gz MCBMMHXJFSYKJE-HNAYVOBHSA-N 1 2 455.580 3.525 20 30 JHEDLO C[NH+](C)[C@@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CCCC[C@H](S(C)(=O)=O)C1)c1ccsc1 ZINC001314648466 1070752632 /nfs/dbraw/zinc/75/26/32/1070752632.db2.gz KQKJJIYHAOHPSL-VXKWHMMOSA-N 1 2 498.678 3.585 20 30 JHEDLO C[NH+](C)[C@H](Cn1c([C@H]2CCCOC2)nnc1N1CCC(CC#N)CC1)c1c(F)cccc1F ZINC001314650280 1070758802 /nfs/dbraw/zinc/75/88/02/1070758802.db2.gz HJLVQSIKCOOVPI-GHTZIAJQSA-N 1 2 458.557 3.883 20 30 JHEDLO C[NH+](C)[C@H](Cn1c(Cc2ccccn2)nnc1N1CCC(C)(C#N)CC1)c1c(F)cccc1F ZINC001314653712 1070766459 /nfs/dbraw/zinc/76/64/59/1070766459.db2.gz DTKDMJKDQZRKII-OAQYLSRUSA-N 1 2 465.552 3.975 20 30 JHEDLO CCN(CC)c1ccc(Cn2c(Cc3c(F)cccc3F)nnc2N2CC[C@@](F)(C#N)C2)c[nH+]1 ZINC001313680910 1070939856 /nfs/dbraw/zinc/93/98/56/1070939856.db2.gz XRKRTLWIDOEITN-XMMPIXPASA-N 1 2 469.515 3.879 20 30 JHEDLO N#Cc1cccc(Oc2ccc(NC(=O)N[C@@H](Cc3ccccc3)C[NH+]3CCOCC3)cn2)c1 ZINC001310114949 1071127126 /nfs/dbraw/zinc/12/71/26/1071127126.db2.gz ZWACPUUQRWCTTD-QHCPKHFHSA-N 1 2 457.534 3.811 20 30 JHEDLO O=C(NCc1ccccc1OCC[NH+]1CCOCC1)Nc1cccc(C#Cc2ccccn2)c1 ZINC001310275888 1071259500 /nfs/dbraw/zinc/25/95/00/1071259500.db2.gz CHYVAPXKBYUXNA-UHFFFAOYSA-N 1 2 456.546 3.514 20 30 JHEDLO Cc1ccc2nc(N3CCO[C@@]4(C3)COCC[N@H+](Cc3cccnc3)C4)c(C#N)c(Cl)c2c1 ZINC001164914015 721801899 /nfs/dbraw/zinc/80/18/99/721801899.db2.gz JYUZEYAKIKDHMC-VWLOTQADSA-N 1 2 463.969 3.571 20 30 JHEDLO Cc1ccc2nc(N3CCO[C@@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)c(C#N)c(Cl)c2c1 ZINC001164914015 721801901 /nfs/dbraw/zinc/80/19/01/721801901.db2.gz JYUZEYAKIKDHMC-VWLOTQADSA-N 1 2 463.969 3.571 20 30 JHEDLO CCO[C@@H]1C[C@H](N(C)c2nnc(-c3cccc(C#N)c3)n2Cc2ccc(N(C)C)[nH+]c2)C1(C)C ZINC001314250378 1069974911 /nfs/dbraw/zinc/97/49/11/1069974911.db2.gz XUFXSCYTLVVWDY-FCHUYYIVSA-N 1 2 459.598 3.966 20 30 JHEDLO CC[C@@H]([NH2+]CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1)c1nc(C(F)(F)F)cs1 ZINC001307670811 1070114673 /nfs/dbraw/zinc/11/46/73/1070114673.db2.gz UELKNOWEMYRWJD-KGLIPLIRSA-N 1 2 457.547 3.673 20 30 JHEDLO CCS(=O)(=O)C1CCN(c2nnc(-c3cccc(C#N)c3)n2CCCc2cccc(C)[nH+]2)CC1 ZINC001314504431 1070443904 /nfs/dbraw/zinc/44/39/04/1070443904.db2.gz GPRQCHGMBFMJNJ-UHFFFAOYSA-N 1 2 478.622 3.557 20 30 JHEDLO CCN(CC)c1ccc(Cn2c([C@H]3CCCOC3)nnc2N(C)Cc2cccc(C#N)c2)c[nH+]1 ZINC001313678532 1070929860 /nfs/dbraw/zinc/92/98/60/1070929860.db2.gz CKOPJGJQRXRFFS-QHCPKHFHSA-N 1 2 459.598 3.970 20 30 JHEDLO CCc1nc(CN(C)c2nnc(-c3cccc(C#N)c3)n2Cc2ccc(N(C)C)[nH+]c2)cs1 ZINC001306030083 1068428918 /nfs/dbraw/zinc/42/89/18/1068428918.db2.gz ULYXWXBJUHOAMR-UHFFFAOYSA-N 1 2 458.595 3.981 20 30 JHEDLO CC[C@@H]1CCC[C@@H]1Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CC(=O)N(CC)CC)CC1 ZINC001306317923 1068739693 /nfs/dbraw/zinc/73/96/93/1068739693.db2.gz TZJQVHYGWCOZOW-ISKFKSNPSA-N 1 2 477.657 3.633 20 30 JHEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4cc(C#N)c5cc(Cl)ccc5n4)CC3)C2=O)cs1 ZINC001164820901 720384983 /nfs/dbraw/zinc/38/49/83/720384983.db2.gz CWVPDELRFLSKPH-UHFFFAOYSA-N 1 2 481.025 3.838 20 30 JHEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4cc(C#N)c5cc(Cl)ccc5n4)CC3)C2=O)cs1 ZINC001164820901 720384989 /nfs/dbraw/zinc/38/49/89/720384989.db2.gz CWVPDELRFLSKPH-UHFFFAOYSA-N 1 2 481.025 3.838 20 30 JHEDLO N#CCc1ccc(OCc2ccc(N3CCC4(CC3)C(=O)NCC[N@@H+]4Cc3ccccc3)nc2)cc1 ZINC001164950011 721978736 /nfs/dbraw/zinc/97/87/36/721978736.db2.gz SEGHNMGOYCCMHA-UHFFFAOYSA-N 1 2 481.600 3.698 20 30 JHEDLO N#CCc1ccc(OCc2ccc(N3CCC4(CC3)C(=O)NCC[N@H+]4Cc3ccccc3)nc2)cc1 ZINC001164950011 721978738 /nfs/dbraw/zinc/97/87/38/721978738.db2.gz SEGHNMGOYCCMHA-UHFFFAOYSA-N 1 2 481.600 3.698 20 30 JHEDLO CCCCN(CC)c1nnc(-c2ccc(C#N)cc2)n1C[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC001306691419 1069429044 /nfs/dbraw/zinc/42/90/44/1069429044.db2.gz WAXQOGAFOKVCOG-NRFANRHFSA-N 1 2 459.602 3.944 20 30 JHEDLO CCCCN(CC)c1nnc(-c2ccc(C#N)cc2)n1C[C@@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC001306691419 1069429053 /nfs/dbraw/zinc/42/90/53/1069429053.db2.gz WAXQOGAFOKVCOG-NRFANRHFSA-N 1 2 459.602 3.944 20 30 JHEDLO C[C@@H](c1ccc(C#N)cc1)[N@@H+]1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC001307600371 1070075241 /nfs/dbraw/zinc/07/52/41/1070075241.db2.gz ZJOAZOYQGVWNPK-AWEZNQCLSA-N 1 2 454.415 3.840 20 30 JHEDLO C[C@@H](c1ccc(C#N)cc1)[N@H+]1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC001307600371 1070075260 /nfs/dbraw/zinc/07/52/60/1070075260.db2.gz ZJOAZOYQGVWNPK-AWEZNQCLSA-N 1 2 454.415 3.840 20 30 JHEDLO CCSCCCn1c(COc2ccc(C#N)cc2)nnc1N1CCN(c2cccc[nH+]2)CC1 ZINC001314621298 1070700861 /nfs/dbraw/zinc/70/08/61/1070700861.db2.gz MFJUADMKXOGXFD-UHFFFAOYSA-N 1 2 463.611 3.594 20 30 JHEDLO C[NH+](C)[C@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CCCC[C@@H](S(C)(=O)=O)C1)c1ccsc1 ZINC001314648465 1070752328 /nfs/dbraw/zinc/75/23/28/1070752328.db2.gz KQKJJIYHAOHPSL-FGZHOGPDSA-N 1 2 498.678 3.585 20 30 JHEDLO C=CCNC(=O)c1cccnc1N1CCC2(CC1)c1ncc(-c3ccccc3)n1CC[N@H+]2CC ZINC001164658984 719353918 /nfs/dbraw/zinc/35/39/18/719353918.db2.gz OMTJIIXKYSQXHD-UHFFFAOYSA-N 1 2 456.594 3.692 20 30 JHEDLO C=CCNC(=O)c1cccnc1N1CCC2(CC1)c1ncc(-c3ccccc3)n1CC[N@@H+]2CC ZINC001164658984 719353920 /nfs/dbraw/zinc/35/39/20/719353920.db2.gz OMTJIIXKYSQXHD-UHFFFAOYSA-N 1 2 456.594 3.692 20 30 JHEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3nc(-c4ccccc4)c(-c4ccccc4)cc3C#N)C2)C1 ZINC001164720894 720306095 /nfs/dbraw/zinc/30/60/95/720306095.db2.gz BZWUORJCRWRMHE-PMERELPUSA-N 1 2 495.627 3.952 20 30 JHEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3nc(-c4ccccc4)c(-c4ccccc4)cc3C#N)C2)C1 ZINC001164720894 720306101 /nfs/dbraw/zinc/30/61/01/720306101.db2.gz BZWUORJCRWRMHE-PMERELPUSA-N 1 2 495.627 3.952 20 30 JHEDLO