smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@@H]1CN(c2nnc([C@@H]3CCCCO3)n2Cc2ccc(N(C)C)cc2C)CC[N@H+]1CCOC ZINC001306623319 1069314658 /nfs/dbraw/zinc/31/46/58/1069314658.db2.gz BUZCGHAVLUPPGF-RPBOFIJWSA-N 1 1 484.689 3.880 20 10 JHCDMO CCN1CCN(c2ccc(CNC(=O)NC[C@@H]3CCC[N@@H+]3CC3CCCCC3)cc2F)CC1 ZINC001311895243 1069601910 /nfs/dbraw/zinc/60/19/10/1069601910.db2.gz NGRAWIASJFUBGY-QHCPKHFHSA-N 1 1 459.654 3.812 20 10 JHCDMO CCN1CCN(c2ccc(CNC(=O)NC[C@@H]3CCC[N@H+]3CC3CCCCC3)cc2F)CC1 ZINC001311895243 1069601916 /nfs/dbraw/zinc/60/19/16/1069601916.db2.gz NGRAWIASJFUBGY-QHCPKHFHSA-N 1 1 459.654 3.812 20 10 JHCDMO COC(=O)c1c(NC(=O)C[N@@H+](Cc2ccccc2O)C[C@H]2CCCO2)sc2c1CCCC2 ZINC001307566052 1070054928 /nfs/dbraw/zinc/05/49/28/1070054928.db2.gz GOFHYYFUODZSIJ-QGZVFWFLSA-N 1 1 458.580 3.739 20 10 JHCDMO COC(=O)c1c(NC(=O)C[N@H+](Cc2ccccc2O)C[C@H]2CCCO2)sc2c1CCCC2 ZINC001307566052 1070054942 /nfs/dbraw/zinc/05/49/42/1070054942.db2.gz GOFHYYFUODZSIJ-QGZVFWFLSA-N 1 1 458.580 3.739 20 10 JHCDMO CCO[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1CNC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC001312886476 1070168129 /nfs/dbraw/zinc/16/81/29/1070168129.db2.gz SZDMOVYYFFLNSH-RMTZWNOUSA-N 1 1 467.610 3.620 20 10 JHCDMO C[C@@H]1CN(c2ccc(CNC(=O)C[N@H+]3CCc4ccc(F)cc4[C@H](C)C3)cc2F)C[C@@H](C)O1 ZINC001307889227 1070226667 /nfs/dbraw/zinc/22/66/67/1070226667.db2.gz KADTWKWARVIYKZ-GUDVDZBRSA-N 1 1 457.565 3.856 20 10 JHCDMO CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3ccc4ccccc4c3O)C2)CC1 ZINC001308613253 1070401553 /nfs/dbraw/zinc/40/15/53/1070401553.db2.gz FDEDVHOHSDQIMJ-NRFANRHFSA-N 1 1 453.583 3.837 20 10 JHCDMO CCOCC[NH+]1CCN(c2nnc(CC3CCCC3)n2Cc2ccc(N(C)C)cc2C)CC1 ZINC001314497832 1070422134 /nfs/dbraw/zinc/42/21/34/1070422134.db2.gz DRYIYCWAVDHNPY-UHFFFAOYSA-N 1 1 454.663 3.592 20 10 JHCDMO COc1ccc(N2CCN(C(=O)Nc3ccccc3C[NH+]3CCSCC3)CC2)c(OC)c1 ZINC001310215394 1071213550 /nfs/dbraw/zinc/21/35/50/1071213550.db2.gz ADBMUZGNQBDAIP-UHFFFAOYSA-N 1 1 456.612 3.607 20 10 JHCDMO CNC(=O)CCN(C)c1nnc(-c2cc(C)n(-c3ccccc3)c2C)n1CC[N@@H+](C)C1CCCC1 ZINC001315031507 1071561019 /nfs/dbraw/zinc/56/10/19/1071561019.db2.gz OVDGKYTWPRMXGO-UHFFFAOYSA-N 1 1 477.657 3.799 20 10 JHCDMO CC[NH+]1CCN(CCCCn2c(N3CCCN(c4ccc(OC)cc4)CC3)nnc2C(C)(C)C)CC1 ZINC001313953441 1071648847 /nfs/dbraw/zinc/64/88/47/1071648847.db2.gz FECWKIKCCROKNZ-UHFFFAOYSA-N 1 1 497.732 3.719 20 10 JHCDMO CCC[N@@H+](C)C[C@@H]1CCN(c2nnc([C@H](C)CC)n2Cc2ccc(N3CCOCC3)c(F)c2)C1 ZINC001306780782 1069578403 /nfs/dbraw/zinc/57/84/03/1069578403.db2.gz PKWYFFXDCILPOW-IRLDBZIGSA-N 1 1 472.653 3.984 20 10 JHCDMO CCC[N@@H+](C)C[C@@H]1CCN(c2nnc(Cc3cccnc3)n2Cc2ccc(N(C)C)c(F)c2)C1 ZINC001306787676 1069592455 /nfs/dbraw/zinc/59/24/55/1069592455.db2.gz GRNADRNAURTFNQ-QFIPXVFZSA-N 1 1 465.621 3.685 20 10 JHCDMO C[N@H+]1C[C@@H](CNC(=O)N[C@@H]2CCCN(c3ccc(OC(F)F)cc3)C2)[C@H](c2ccccc2)C1 ZINC001312137929 1069742923 /nfs/dbraw/zinc/74/29/23/1069742923.db2.gz KYHWFLGKRCRDAU-VIZSFHNOSA-N 1 1 458.553 3.901 20 10 JHCDMO COC1CCN(c2ccc(C[NH+]3CCN(C(=O)COc4ccc(Cl)cc4)CC3)cc2)CC1 ZINC001307421695 1069976810 /nfs/dbraw/zinc/97/68/10/1069976810.db2.gz JDTQJOIXPJYBHO-UHFFFAOYSA-N 1 1 458.002 3.678 20 10 JHCDMO COc1ccc([C@@H]2CCCN2C(=O)C[N@H+](Cc2ccccc2O)C[C@H]2CCCO2)c(OC)c1 ZINC001307567639 1070055888 /nfs/dbraw/zinc/05/58/88/1070055888.db2.gz SVTFUMXWNYDCBA-GGAORHGYSA-N 1 1 454.567 3.754 20 10 JHCDMO C[C@@H]1C[C@H](C)CN(C(=O)CN2CC[NH+](Cc3ccc(OCc4ccccc4)cc3O)CC2)C1 ZINC001308652761 1070410805 /nfs/dbraw/zinc/41/08/05/1070410805.db2.gz DMVNYYGWIQPKBO-SZPZYZBQSA-N 1 1 451.611 3.593 20 10 JHCDMO CCOCC[NH+]1CCN(c2nnc([C@H](C)CC)n2Cc2ccc(N3CCSCC3)cc2)CC1 ZINC001314494589 1070411048 /nfs/dbraw/zinc/41/10/48/1070411048.db2.gz SSTPNEFWILRSBI-OAQYLSRUSA-N 1 1 472.703 3.552 20 10 JHCDMO C[C@@H]1CN(c2ccc(CNC(=O)N3CC[N@H+](Cc4ccccc4)[C@@H](C)C3)cc2F)C[C@@H](C)O1 ZINC001311613960 1069466219 /nfs/dbraw/zinc/46/62/19/1069466219.db2.gz YCABUYZAGWCFSB-PWRODBHTSA-N 1 1 454.590 3.855 20 10 JHCDMO C[C@@H]1CN(c2ccc(CNC(=O)N3CC[N@@H+](Cc4ccccc4)[C@@H](C)C3)cc2F)C[C@@H](C)O1 ZINC001311613960 1069466222 /nfs/dbraw/zinc/46/62/22/1069466222.db2.gz YCABUYZAGWCFSB-PWRODBHTSA-N 1 1 454.590 3.855 20 10 JHCDMO CCC[N@@H+](C)C[C@H]1CCN(c2nnc(Cn3nc(C)cc3C)n2Cc2ccc(N(C)C)cc2C)C1 ZINC001306788001 1069592990 /nfs/dbraw/zinc/59/29/90/1069592990.db2.gz FXBMLBIKANWYMS-HSZRJFAPSA-N 1 1 478.689 3.731 20 10 JHCDMO COC(=O)c1c(NC(=O)C[N@@H+](Cc2ccccc2O)C[C@@H]2CCCO2)sc2c1CCCC2 ZINC001307566051 1070055170 /nfs/dbraw/zinc/05/51/70/1070055170.db2.gz GOFHYYFUODZSIJ-KRWDZBQOSA-N 1 1 458.580 3.739 20 10 JHCDMO COC(=O)c1c(NC(=O)C[N@H+](Cc2ccccc2O)C[C@@H]2CCCO2)sc2c1CCCC2 ZINC001307566051 1070055181 /nfs/dbraw/zinc/05/51/81/1070055181.db2.gz GOFHYYFUODZSIJ-KRWDZBQOSA-N 1 1 458.580 3.739 20 10 JHCDMO O=C(C[N@H+](Cc1ccccc1O)C[C@@H]1CCCO1)NCCOc1ccc(C(F)(F)F)cc1 ZINC001307567459 1070055284 /nfs/dbraw/zinc/05/52/84/1070055284.db2.gz QVAGYSCEBROSCK-FQEVSTJZSA-N 1 1 452.473 3.587 20 10 JHCDMO O=C(C[N@@H+](Cc1ccccc1O)C[C@@H]1CCCO1)NCCOc1ccc(C(F)(F)F)cc1 ZINC001307567459 1070055299 /nfs/dbraw/zinc/05/52/99/1070055299.db2.gz QVAGYSCEBROSCK-FQEVSTJZSA-N 1 1 452.473 3.587 20 10 JHCDMO CCO[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1CNC(=O)N(C)Cc1ccc(N2CCCC2)cc1 ZINC001312885158 1070167189 /nfs/dbraw/zinc/16/71/89/1070167189.db2.gz KXQZPONFMHDDIW-AOYPEHQESA-N 1 1 450.627 3.965 20 10 JHCDMO CCO[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1CNC(=O)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC001312886474 1070168101 /nfs/dbraw/zinc/16/81/01/1070168101.db2.gz SZDMOVYYFFLNSH-DGWZTRNLSA-N 1 1 467.610 3.620 20 10 JHCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCC[C@H]1Cc1ccccc1Br)cc2=O ZINC001307853218 1070211963 /nfs/dbraw/zinc/21/19/63/1070211963.db2.gz KJWIQWVMBCFOFS-INIZCTEOSA-N 1 1 459.344 3.581 20 10 JHCDMO C[C@@H]1CN(C(=O)NCc2ccc(N3CCC(O)CC3)cc2)[C@H](C)[C@@H](C)[N@H+]1Cc1ccccc1 ZINC001313064157 1070238936 /nfs/dbraw/zinc/23/89/36/1070238936.db2.gz IPASPEJONHZQRE-YPAWHYETSA-N 1 1 450.627 3.841 20 10 JHCDMO CN(C)c1ccc(CNC(=O)C[N@H+]2CCCC[C@H]2C2(CNC(=O)OC(C)(C)C)CCC2)cc1 ZINC001308114503 1070318757 /nfs/dbraw/zinc/31/87/57/1070318757.db2.gz RRVQXIVQUYUWBN-QFIPXVFZSA-N 1 1 458.647 3.918 20 10 JHCDMO C[C@@H]1CN(c2ccc(CNC(=O)C[N@@H+]3CCO[C@@H](c4ccccc4)CC3)cc2F)C[C@@H](C)O1 ZINC001308158153 1070332144 /nfs/dbraw/zinc/33/21/44/1070332144.db2.gz UIXFSYLYBHAWDT-UMEGOILYSA-N 1 1 455.574 3.519 20 10 JHCDMO C[C@@H]1CN(c2ccc(CNC(=O)C[N@H+]3CCO[C@@H](c4ccccc4)CC3)cc2F)C[C@@H](C)O1 ZINC001308158153 1070332163 /nfs/dbraw/zinc/33/21/63/1070332163.db2.gz UIXFSYLYBHAWDT-UMEGOILYSA-N 1 1 455.574 3.519 20 10 JHCDMO Cc1cc(C[N@@H+](Cc2cc(Br)cc(C)c2O)C2CC2)cc(S(N)(=O)=O)c1C ZINC001308847137 1070447553 /nfs/dbraw/zinc/44/75/53/1070447553.db2.gz BSEBMRCLSHTOPA-UHFFFAOYSA-N 1 1 453.402 3.892 20 10 JHCDMO CN(Cc1ccccc1O)c1nnc(-c2ccc(Br)s2)n1CCC[NH+]1CCOCC1 ZINC001314751641 1071004373 /nfs/dbraw/zinc/00/43/73/1071004373.db2.gz WCOPBQGMKVMDPO-UHFFFAOYSA-N 1 1 492.443 3.833 20 10 JHCDMO CN(Cc1ccccc1O)c1nnc(CNC(=O)c2cccs2)n1CC[N@@H+](C)C1CCCCC1 ZINC001314752919 1071005946 /nfs/dbraw/zinc/00/59/46/1071005946.db2.gz GBWGFRHWMATTFU-UHFFFAOYSA-N 1 1 482.654 3.876 20 10 JHCDMO CCCC[N@@H+](C)CCn1c(-c2cccnc2)nnc1N1CCN(c2ccc(OC)c(F)c2)CC1 ZINC001306684107 1069418759 /nfs/dbraw/zinc/41/87/59/1069418759.db2.gz IUTYHAVVTBTHON-UHFFFAOYSA-N 1 1 467.593 3.546 20 10 JHCDMO CC[C@H]1CN(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)CC[N@H+]1Cc1ccccc1 ZINC001311612481 1069463997 /nfs/dbraw/zinc/46/39/97/1069463997.db2.gz GZNAWJSMBFPVME-QFIPXVFZSA-N 1 1 454.590 3.593 20 10 JHCDMO CCOCc1nnc(N2CCC[N@H+](C(C)(C)C)CC2)n1Cc1ccc(N2CCSCC2)cc1 ZINC001314374858 1070213692 /nfs/dbraw/zinc/21/36/92/1070213692.db2.gz DFVPHGSPIZORFN-UHFFFAOYSA-N 1 1 472.703 3.727 20 10 JHCDMO C[C@@H]1CN(c2ccc(CNC(=O)C[N@H+]3CCc4ccc(F)cc4[C@H](C)C3)cc2F)C[C@H](C)O1 ZINC001307889229 1070226885 /nfs/dbraw/zinc/22/68/85/1070226885.db2.gz KADTWKWARVIYKZ-QRVBRYPASA-N 1 1 457.565 3.856 20 10 JHCDMO CCC[N@H+]1CCC[C@H]1Cn1c(CC(C)C)nnc1N1CCN(c2ccc(OC)c(F)c2)CC1 ZINC001313449381 1070374943 /nfs/dbraw/zinc/37/49/43/1070374943.db2.gz DWXCSSZGAPCFQK-NRFANRHFSA-N 1 1 458.626 3.825 20 10 JHCDMO CCCNC(=O)Cn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1C[C@@H](C)[N@@H+](CC)C[C@@H]1C ZINC001313487787 1070504809 /nfs/dbraw/zinc/50/48/09/1070504809.db2.gz OAIOEMIEULPZDT-RTWAWAEBSA-N 1 1 477.657 3.798 20 10 JHCDMO CC[NH+]1CCN(C[C@H](C)Cn2c([C@@H]3CCO[C@H]3C(C)(C)C)nnc2N(C)Cc2ccccc2O)CC1 ZINC001313953246 1071647663 /nfs/dbraw/zinc/64/76/63/1071647663.db2.gz WLVJDBOEDZANGY-QQKQFIJSSA-N 1 1 498.716 3.812 20 10 JHCDMO CCC[C@@H]1CN(c2nnc(CC(C)C)n2Cc2ccc3c(c2)CCCN3C)CC[N@H+]1CCOC ZINC001306628559 1069327408 /nfs/dbraw/zinc/32/74/08/1069327408.db2.gz GPWPKNMBPFZKLI-XMMPIXPASA-N 1 1 468.690 3.844 20 10 JHCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCC[C@]3(C)Cc3ccc(F)cc3)CC2)cc1 ZINC001311745194 1069530451 /nfs/dbraw/zinc/53/04/51/1069530451.db2.gz SVBJXIPBAOKIRG-AREMUKBSSA-N 1 1 454.590 3.763 20 10 JHCDMO COc1ccc([C@H]2CCCN2C(=O)C[N@H+](Cc2ccccc2O)C[C@@H]2CCCO2)c(OC)c1 ZINC001307567643 1070056100 /nfs/dbraw/zinc/05/61/00/1070056100.db2.gz SVTFUMXWNYDCBA-JTHBVZDNSA-N 1 1 454.567 3.754 20 10 JHCDMO Cc1cc(CCNC(=O)N2CCN(CC[N@@H+]3[C@H](C)CC[C@@H]3C)CC2)c(C)n1-c1ccccc1 ZINC001313100656 1070250146 /nfs/dbraw/zinc/25/01/46/1070250146.db2.gz MRZKZIXQTTWYRB-SZPZYZBQSA-N 1 1 451.659 3.837 20 10 JHCDMO CC[C@H]1CN(c2nnc(CC(C)C)n2Cc2ccc(N3CCSCC3)cc2)CC[N@H+]1CCOC ZINC001306437627 1068942700 /nfs/dbraw/zinc/94/27/00/1068942700.db2.gz FGOMDBKLCAQENG-QHCPKHFHSA-N 1 1 486.730 3.625 20 10 JHCDMO CCC[C@@H]1CN(c2nnc([C@H]3CCCCO3)n2Cc2ccc(N(C)C)cc2C)CC[N@H+]1CCOC ZINC001306623317 1069314708 /nfs/dbraw/zinc/31/47/08/1069314708.db2.gz BUZCGHAVLUPPGF-JWQCQUIFSA-N 1 1 484.689 3.880 20 10 JHCDMO CCCC[N@@H+](C)CCn1c([C@H]2CCCCO2)nnc1N1CCN(c2ccc(OC)c(F)c2)CC1 ZINC001306685360 1069420862 /nfs/dbraw/zinc/42/08/62/1069420862.db2.gz BPHXVVWIWTYUNR-HSZRJFAPSA-N 1 1 474.625 3.726 20 10 JHCDMO CCC[N@@H+](C)C[C@@H]1CCN(c2nnc([C@@H](C)CC)n2Cc2ccc(N3CCOCC3)c(F)c2)C1 ZINC001306780786 1069578204 /nfs/dbraw/zinc/57/82/04/1069578204.db2.gz PKWYFFXDCILPOW-UNMCSNQZSA-N 1 1 472.653 3.984 20 10 JHCDMO C[C@@H]1CN(c2ccc(CNC(=O)C[N@H+]3CCc4ccc(F)cc4[C@@H](C)C3)cc2F)C[C@H](C)O1 ZINC001307889226 1070226859 /nfs/dbraw/zinc/22/68/59/1070226859.db2.gz KADTWKWARVIYKZ-GBESFXJTSA-N 1 1 457.565 3.856 20 10 JHCDMO CC(C)[C@H]1C[N@@H+](Cc2ccccc2)CCN1C(=O)NCc1ccc(N2CCC(O)CC2)cc1 ZINC001313064175 1070239232 /nfs/dbraw/zinc/23/92/32/1070239232.db2.gz IYCQXFHNCQMEBE-AREMUKBSSA-N 1 1 450.627 3.700 20 10 JHCDMO COc1cccc([C@H]2CC[N@@H+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)C2(C)C)c1 ZINC001308045638 1070290937 /nfs/dbraw/zinc/29/09/37/1070290937.db2.gz GNFFNGLNULMKSM-JOCHJYFZSA-N 1 1 455.574 3.555 20 10 JHCDMO CN(C)c1ccc(CNC(=O)C[N@H+]2CCCC[C@@H]2C2(CNC(=O)OC(C)(C)C)CCC2)cc1 ZINC001308114502 1070318306 /nfs/dbraw/zinc/31/83/06/1070318306.db2.gz RRVQXIVQUYUWBN-JOCHJYFZSA-N 1 1 458.647 3.918 20 10 JHCDMO CCOCC[N@H+]1CCN(c2nnc(C(C)C)n2Cc2ccc(N3CCSCC3)cc2)C[C@@H]1CC ZINC001314494951 1070411991 /nfs/dbraw/zinc/41/19/91/1070411991.db2.gz UQIONRNVTSFZPV-QHCPKHFHSA-N 1 1 486.730 3.940 20 10 JHCDMO CCN(CC)c1ccc(Cn2c(CC(C)C)nnc2N2CC[C@](C)([NH+]3CCOCC3)C2)cc1 ZINC001313678504 1070930180 /nfs/dbraw/zinc/93/01/80/1070930180.db2.gz GANOJTQADDDJGT-SANMLTNESA-N 1 1 454.663 3.672 20 10 JHCDMO CC[N@@H+](CCn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CCN(C)C(=O)[C@@H]1C)C(C)C ZINC001313804295 1071214397 /nfs/dbraw/zinc/21/43/97/1071214397.db2.gz DYAPAJGBHQRDMV-QFIPXVFZSA-N 1 1 477.657 3.750 20 10 JHCDMO CC[N@@H+](CCn1c(-c2cccc(C)n2)nnc1N1CCN(c2ccc(OC)c(F)c2)CC1)C(C)C ZINC001313812575 1071250954 /nfs/dbraw/zinc/25/09/54/1071250954.db2.gz JEDNHIWUHDWAQF-UHFFFAOYSA-N 1 1 481.620 3.853 20 10 JHCDMO CC[N@H+]1CCCC[C@@H]1Cn1c(N(C)Cc2ccccc2O)nnc1[C@@]1(OC(C)C)CCOC1 ZINC001313916131 1071551989 /nfs/dbraw/zinc/55/19/89/1071551989.db2.gz WFMMKWUBILPOJR-PXDATVDWSA-N 1 1 457.619 3.535 20 10 JHCDMO CCN1CC[NH+]([C@@H](C)Cn2c(N(C)Cc3ccc(N4CCCC4)cc3)nnc2C(C)(C)C)CC1 ZINC001313926704 1071577628 /nfs/dbraw/zinc/57/76/28/1071577628.db2.gz FTJMTUXRHWIRDI-QFIPXVFZSA-N 1 1 467.706 3.838 20 10 JHCDMO C[C@@H]1CN(c2ccc(CNC(=O)NC[C@@H]3C[N@@H+](C)C[C@H]3c3ccccc3)cc2F)C[C@@H](C)O1 ZINC001311611895 1069463607 /nfs/dbraw/zinc/46/36/07/1069463607.db2.gz DQCOORGLYHHHGG-NNLJWKLDSA-N 1 1 454.590 3.584 20 10 JHCDMO CCC[N@H+]1CC[C@H](Cn2c(-c3cc(C)n(-c4ccccc4)c3C)nnc2N(C)CCC(=O)NC)C1 ZINC001307031103 1069740867 /nfs/dbraw/zinc/74/08/67/1069740867.db2.gz CLJNTQNKERXKGM-QFIPXVFZSA-N 1 1 477.657 3.657 20 10 JHCDMO COc1ccc(N2CC[NH+](C[C@@H](O)CN[C@@H](CC(F)(F)F)c3ccccc3C)CC2)cc1 ZINC001307726520 1070151171 /nfs/dbraw/zinc/15/11/71/1070151171.db2.gz FEQXBFUPQXSPSP-REWPJTCUSA-N 1 1 451.533 3.770 20 10 JHCDMO CCO[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1CNC(=O)N(Cc1ccc(N(C)C)cc1)C1CC1 ZINC001312884247 1070166357 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451.882 3.942 20 10 JHCDMO CC[N@H+]1C[C@H](C)N(c2nnc(Cc3ccncc3)n2CCCSc2nccs2)C[C@H]1C ZINC001313869800 1071410059 /nfs/dbraw/zinc/41/00/59/1071410059.db2.gz RHLOLQPGZUEGAW-MSOLQXFVSA-N 1 1 457.673 3.822 20 10 JHCDMO C[C@@H]1CN(c2ccc(CNC(=O)C[N@@H+]3CCC[C@@H](Nc4ccccc4)C3)cc2F)C[C@@H](C)O1 ZINC001307545496 1070045481 /nfs/dbraw/zinc/04/54/81/1070045481.db2.gz WTFGCKMOHPNBLJ-TXTKFYIRSA-N 1 1 454.590 3.632 20 10 JHCDMO C[C@@H]1CN(c2ccc(CNC(=O)C[N@H+]3CCC[C@@H](Nc4ccccc4)C3)cc2F)C[C@@H](C)O1 ZINC001307545496 1070045497 /nfs/dbraw/zinc/04/54/97/1070045497.db2.gz WTFGCKMOHPNBLJ-TXTKFYIRSA-N 1 1 454.590 3.632 20 10 JHCDMO C[C@H]1CN(c2ccc(CNC(=O)C[NH+]3CCC(Nc4ccccc4)CC3)cc2F)C[C@H](C)O1 ZINC001307574930 1070060836 /nfs/dbraw/zinc/06/08/36/1070060836.db2.gz WIDXMIHXIHQBSV-PMACEKPBSA-N 1 1 454.590 3.632 20 10 JHCDMO C[C@@H]1CN(c2ccc(CNC(=O)C[N@@H+]3CC[C@@](C)(c4cccc(F)c4)C3)cc2F)C[C@@H](C)O1 ZINC001307904217 1070232901 /nfs/dbraw/zinc/23/29/01/1070232901.db2.gz LLYHNDREIJNILX-LJKQEARRSA-N 1 1 457.565 3.858 20 10 JHCDMO COC(=O)c1c(NC(=O)C[N@H+](C)CCN(C)c2ccc(OC)cc2)sc2c1CC[C@H](C)C2 ZINC001307896791 1070230290 /nfs/dbraw/zinc/23/02/90/1070230290.db2.gz GGVPQADWNNEZPD-INIZCTEOSA-N 1 1 459.612 3.675 20 10 JHCDMO COC(=O)c1c(NC(=O)C[N@@H+](C)CCN(C)c2ccc(OC)cc2)sc2c1CC[C@H](C)C2 ZINC001307896791 1070230297 /nfs/dbraw/zinc/23/02/97/1070230297.db2.gz GGVPQADWNNEZPD-INIZCTEOSA-N 1 1 459.612 3.675 20 10 JHCDMO C[C@@H]1CN(c2ccc(CNC(=O)C[N@H+]3CC[C@@](C)(c4cccc(F)c4)C3)cc2F)C[C@@H](C)O1 ZINC001307904217 1070232914 /nfs/dbraw/zinc/23/29/14/1070232914.db2.gz LLYHNDREIJNILX-LJKQEARRSA-N 1 1 457.565 3.858 20 10 JHCDMO C[C@@H]1CN(C(=O)NCc2ccc(N3CCC(O)CC3)cc2)[C@H](C)[C@H](C)[N@H+]1Cc1ccccc1 ZINC001313064155 1070238540 /nfs/dbraw/zinc/23/85/40/1070238540.db2.gz IPASPEJONHZQRE-BHIFYINESA-N 1 1 450.627 3.841 20 10 JHCDMO CCOCC[NH+]1CCN(c2nnc([C@@H](C)CC)n2Cc2ccc(N3CCSCC3)cc2)CC1 ZINC001314494588 1070411063 /nfs/dbraw/zinc/41/10/63/1070411063.db2.gz SSTPNEFWILRSBI-NRFANRHFSA-N 1 1 472.703 3.552 20 10 JHCDMO COc1cccc([C@@H]2CC[N@@H+](CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)C2(C)C)c1 ZINC001308045639 1070290831 /nfs/dbraw/zinc/29/08/31/1070290831.db2.gz GNFFNGLNULMKSM-QFIPXVFZSA-N 1 1 455.574 3.555 20 10 JHCDMO CCC(C)(C)c1ccc(S(=O)(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC001309020872 1070488358 /nfs/dbraw/zinc/48/83/58/1070488358.db2.gz DNRKMGLCRHLANS-UHFFFAOYSA-N 1 1 459.656 3.873 20 10 JHCDMO CCOC(=O)C1=C(C[N@@H+](Cc2ccccc2O)C[C@@H]2CCCO2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000756336648 1071011755 /nfs/dbraw/zinc/01/17/55/1071011755.db2.gz OVFATTILIBPUEE-GBXCKJPGSA-N 1 1 499.995 3.898 20 10 JHCDMO CCOC(=O)C1=C(C[N@H+](Cc2ccccc2O)C[C@@H]2CCCO2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000756336648 1071011775 /nfs/dbraw/zinc/01/17/75/1071011775.db2.gz OVFATTILIBPUEE-GBXCKJPGSA-N 1 1 499.995 3.898 20 10 JHCDMO CC[N@H+]1C[C@@H](C)N(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CC(=O)NCC(F)F)C[C@@H]1C ZINC001313861944 1071374824 /nfs/dbraw/zinc/37/48/24/1071374824.db2.gz OHECUIUGXMVOPN-RBUKOAKNSA-N 1 1 499.610 3.653 20 10 JHCDMO CC[N@H+]1CC[C@H](Cn2c([C@H]3C[C@@H](NC(=O)OC(C)(C)C)C3)nnc2N(C)Cc2ccccc2O)C1 ZINC001313890362 1071482510 /nfs/dbraw/zinc/48/25/10/1071482510.db2.gz MGJBSMTUGSVQFJ-SESVDKBCSA-N 1 1 484.645 3.733 20 10 JHCDMO CCN(CC)c1ccc(Cn2c(CC(C)(C)C)nnc2N2CC[C@H]([NH+]3CCN(CC)CC3)C2)cc1 ZINC001313949443 1071635843 /nfs/dbraw/zinc/63/58/43/1071635843.db2.gz XYRXDPSZUXDISB-VWLOTQADSA-N 1 1 481.733 3.977 20 10 JHCDMO