smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(S(=O)(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)c(=O)n(C)c1=O ZINC000010762792 1071926479 /nfs/dbraw/zinc/92/64/79/1071926479.db2.gz VRGSQLZGZSPNGO-UHFFFAOYSA-N 1 1 417.491 -0.148 20 30 HBEDMO Cn1cc(S(=O)(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)c(=O)n(C)c1=O ZINC000010762792 1071926473 /nfs/dbraw/zinc/92/64/73/1071926473.db2.gz VRGSQLZGZSPNGO-UHFFFAOYSA-N 1 1 417.491 -0.148 20 30 HBEDMO C=CCNC(=O)NC(=O)C[NH+]1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000015523278 1069439745 /nfs/dbraw/zinc/43/97/45/1069439745.db2.gz FKNDKOADHHHOGQ-UHFFFAOYSA-N 1 1 423.495 -0.004 20 30 HBEDMO COCC[NH+](CCOC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000023698431 1068360746 /nfs/dbraw/zinc/36/07/46/1068360746.db2.gz DWQQBFKBASRUHJ-UHFFFAOYSA-N 1 1 424.523 -0.014 20 30 HBEDMO CNC(=O)C[NH+]1CCC(NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000025230443 1071078249 /nfs/dbraw/zinc/07/82/49/1071078249.db2.gz RPYJLICEHHNTEL-UHFFFAOYSA-N 1 1 407.496 -0.181 20 30 HBEDMO CNC(=O)C[NH+]1CCC(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000025235117 1071086523 /nfs/dbraw/zinc/08/65/23/1071086523.db2.gz CETUCNPQKAMMLM-UHFFFAOYSA-N 1 1 407.496 -0.495 20 30 HBEDMO Cn1cnc2c1c(=O)n(CCC[NH+]1CCN(c3cc(C#N)ccn3)CC1)c(=O)n2C ZINC000025941457 1071274981 /nfs/dbraw/zinc/27/49/81/1071274981.db2.gz UQVPXCOYNQJQST-UHFFFAOYSA-N 1 1 408.466 -0.087 20 30 HBEDMO C=CCNC(=O)CN1CC[NH+](CCC(=O)N2CCN(c3ncccn3)CC2)CC1 ZINC000026910386 1070470550 /nfs/dbraw/zinc/47/05/50/1070470550.db2.gz ZIBKVYFFEFCKAB-UHFFFAOYSA-N 1 1 401.515 -0.565 20 30 HBEDMO C=CCNC(=O)CN1CC[NH+](CCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)CC1 ZINC000028638954 1070586834 /nfs/dbraw/zinc/58/68/34/1070586834.db2.gz PBUFVBHQRGJHSR-UHFFFAOYSA-N 1 1 420.514 -0.418 20 30 HBEDMO C=CCNC(=O)CN1CC[NH+](CCC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1 ZINC000028902630 1070604973 /nfs/dbraw/zinc/60/49/73/1070604973.db2.gz KJDTXWSWKJQGBV-UHFFFAOYSA-N 1 1 409.512 -0.418 20 30 HBEDMO C=CCNC(=O)c1ccc(NC(=O)C(=O)NCCC(=O)N2CC[NH+](C)CC2)cc1 ZINC000052718653 1068836801 /nfs/dbraw/zinc/83/68/01/1068836801.db2.gz ZFSZKWGGNUFODT-UHFFFAOYSA-N 1 1 401.467 -0.179 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[NH+]3CCC(N4CCNC4=O)CC3)CC2)o1 ZINC000053284939 1069103681 /nfs/dbraw/zinc/10/36/81/1069103681.db2.gz LUJDPOFZMZIUCZ-UHFFFAOYSA-N 1 1 401.471 -0.007 20 30 HBEDMO C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC[C@@H]2C[N@@H+](CC(C)C)CCO2)c1=O ZINC000104986063 1071274176 /nfs/dbraw/zinc/27/41/76/1071274176.db2.gz XAIHZVUCQMMGTC-MRXNPFEDSA-N 1 1 421.498 -0.983 20 30 HBEDMO C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)c1=O ZINC000104986067 1071274082 /nfs/dbraw/zinc/27/40/82/1071274082.db2.gz XAIHZVUCQMMGTC-INIZCTEOSA-N 1 1 421.498 -0.983 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+]3CCC[C@H](N4CCNC4=O)C3)CC2)o1 ZINC000139029139 1071168451 /nfs/dbraw/zinc/16/84/51/1071168451.db2.gz GTBRFRBIQDJWJI-HNNXBMFYSA-N 1 1 401.471 -0.007 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3CCC[C@H](N4CCNC4=O)C3)CC2)o1 ZINC000139029139 1071168441 /nfs/dbraw/zinc/16/84/41/1071168441.db2.gz GTBRFRBIQDJWJI-HNNXBMFYSA-N 1 1 401.471 -0.007 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+]3CCC[C@@H](N4CCNC4=O)C3)CC2)o1 ZINC000139029245 1071168699 /nfs/dbraw/zinc/16/86/99/1071168699.db2.gz GTBRFRBIQDJWJI-OAHLLOKOSA-N 1 1 401.471 -0.007 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3CCC[C@@H](N4CCNC4=O)C3)CC2)o1 ZINC000139029245 1071168685 /nfs/dbraw/zinc/16/86/85/1071168685.db2.gz GTBRFRBIQDJWJI-OAHLLOKOSA-N 1 1 401.471 -0.007 20 30 HBEDMO CC[NH+]1CCN(C(=O)CC2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)CC1 ZINC000301215963 1069164773 /nfs/dbraw/zinc/16/47/73/1069164773.db2.gz YTOGYAMJTBJJCX-UHFFFAOYSA-N 1 1 402.499 -0.274 20 30 HBEDMO COCCN(CCC#N)S(=O)(=O)NCCC[NH+]1CCN(c2ncccn2)CC1 ZINC000409549516 1071933418 /nfs/dbraw/zinc/93/34/18/1071933418.db2.gz ATONFGFEMVEKLS-UHFFFAOYSA-N 1 1 411.532 -0.315 20 30 HBEDMO COCCN(CCC#N)S(=O)(=O)N1CCC(C(=O)N2CC[NH+](C)CC2)CC1 ZINC000409560607 1071933454 /nfs/dbraw/zinc/93/34/54/1071933454.db2.gz CFCUVBZHRQTVCG-UHFFFAOYSA-N 1 1 401.533 -0.421 20 30 HBEDMO C[C@@H](C#N)CN(C)S(=O)(=O)N1CCC(C(=O)NCCC[NH+]2CCOCC2)CC1 ZINC000409561872 1071933979 /nfs/dbraw/zinc/93/39/79/1071933979.db2.gz NVYRZFLGXWFJKR-INIZCTEOSA-N 1 1 415.560 -0.127 20 30 HBEDMO C[C@H](C#N)CN(C)S(=O)(=O)N1CCC(C(=O)NCCC[NH+]2CCOCC2)CC1 ZINC000409561873 1071934027 /nfs/dbraw/zinc/93/40/27/1071934027.db2.gz NVYRZFLGXWFJKR-MRXNPFEDSA-N 1 1 415.560 -0.127 20 30 HBEDMO C[NH+]1CCN(C(=O)c2ccc(CNS(=O)(=O)N3CCO[C@@H](C#N)C3)cc2)CC1 ZINC000409572925 1071934008 /nfs/dbraw/zinc/93/40/08/1071934008.db2.gz HPTZLXIRTQSXLZ-KRWDZBQOSA-N 1 1 407.496 -0.367 20 30 HBEDMO C[NH+]1CCN(C(=O)c2ccc(CNS(=O)(=O)N3CCO[C@H](C#N)C3)cc2)CC1 ZINC000409572927 1071933998 /nfs/dbraw/zinc/93/39/98/1071933998.db2.gz HPTZLXIRTQSXLZ-QGZVFWFLSA-N 1 1 407.496 -0.367 20 30 HBEDMO CC[NH+]1CCN(C(=O)CC2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)CC1 ZINC000410122809 1071948118 /nfs/dbraw/zinc/94/81/18/1071948118.db2.gz CZYRUTBBIRPTET-KRWDZBQOSA-N 1 1 413.544 -0.278 20 30 HBEDMO CC[NH+]1CCN(C(=O)CC2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)CC1 ZINC000410122810 1071948144 /nfs/dbraw/zinc/94/81/44/1071948144.db2.gz CZYRUTBBIRPTET-QGZVFWFLSA-N 1 1 413.544 -0.278 20 30 HBEDMO N#C[C@H]1CN(S(=O)(=O)NCc2cccc(C[N@@H+]3CCC[C@@H](C(N)=O)C3)c2)CCO1 ZINC000410124128 1071948115 /nfs/dbraw/zinc/94/81/15/1071948115.db2.gz SBQZTDLUVSEZSX-MSOLQXFVSA-N 1 1 421.523 -0.057 20 30 HBEDMO N#C[C@@H]1CN(S(=O)(=O)NCc2cccc(C[N@@H+]3CCC[C@@H](C(N)=O)C3)c2)CCO1 ZINC000410124129 1071948292 /nfs/dbraw/zinc/94/82/92/1071948292.db2.gz SBQZTDLUVSEZSX-QZTJIDSGSA-N 1 1 421.523 -0.057 20 30 HBEDMO N#C[C@H]1CN(S(=O)(=O)NCc2cccc(C[N@@H+]3CCC[C@H](C(N)=O)C3)c2)CCO1 ZINC000410124130 1071948256 /nfs/dbraw/zinc/94/82/56/1071948256.db2.gz SBQZTDLUVSEZSX-ROUUACIJSA-N 1 1 421.523 -0.057 20 30 HBEDMO N#C[C@@H]1CN(S(=O)(=O)NCc2cccc(C[N@@H+]3CCC[C@H](C(N)=O)C3)c2)CCO1 ZINC000410124131 1071948131 /nfs/dbraw/zinc/94/81/31/1071948131.db2.gz SBQZTDLUVSEZSX-ZWKOTPCHSA-N 1 1 421.523 -0.057 20 30 HBEDMO COCCN(CCC#N)S(=O)(=O)N1CCC(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000410153442 1071950430 /nfs/dbraw/zinc/95/04/30/1071950430.db2.gz IBHRZNACXOAOEP-UHFFFAOYSA-N 1 1 415.560 -0.031 20 30 HBEDMO COCCN(CCC#N)S(=O)(=O)Nc1cnn(CC(=O)N2CC[NH+](C)CC2)c1 ZINC000410158858 1071951655 /nfs/dbraw/zinc/95/16/55/1071951655.db2.gz JYDMLTSIHVPZIX-UHFFFAOYSA-N 1 1 413.504 -0.824 20 30 HBEDMO CN(C)C(=O)CN1CCN(C(=O)C[N@H+]2CC[C@H](Oc3ccc(C#N)cn3)C2)CC1 ZINC000428782976 1071259185 /nfs/dbraw/zinc/25/91/85/1071259185.db2.gz HKGUPKWBSZDVQB-KRWDZBQOSA-N 1 1 400.483 -0.361 20 30 HBEDMO CN(C)C(=O)CN1CCN(C(=O)C[N@@H+]2CC[C@H](Oc3ccc(C#N)cn3)C2)CC1 ZINC000428782976 1071259179 /nfs/dbraw/zinc/25/91/79/1071259179.db2.gz HKGUPKWBSZDVQB-KRWDZBQOSA-N 1 1 400.483 -0.361 20 30 HBEDMO CN(C)C(=O)CN1CCN(C(=O)C[N@H+]2CC[C@@H](Oc3ccc(C#N)cn3)C2)CC1 ZINC000428782977 1071258886 /nfs/dbraw/zinc/25/88/86/1071258886.db2.gz HKGUPKWBSZDVQB-QGZVFWFLSA-N 1 1 400.483 -0.361 20 30 HBEDMO CN(C)C(=O)CN1CCN(C(=O)C[N@@H+]2CC[C@@H](Oc3ccc(C#N)cn3)C2)CC1 ZINC000428782977 1071258882 /nfs/dbraw/zinc/25/88/82/1071258882.db2.gz HKGUPKWBSZDVQB-QGZVFWFLSA-N 1 1 400.483 -0.361 20 30 HBEDMO Cc1ccc(C(=O)NC[C@@](C)(O)C[NH+]2CCOCC2)cc1S(=O)(=O)NCC#N ZINC000434328458 1069773340 /nfs/dbraw/zinc/77/33/40/1069773340.db2.gz YXRUSMIYMWSBCB-GOSISDBHSA-N 1 1 410.496 -0.390 20 30 HBEDMO Cc1ccc(C(=O)NC[C@](C)(O)C[NH+]2CCOCC2)cc1S(=O)(=O)NCC#N ZINC000434328459 1069773440 /nfs/dbraw/zinc/77/34/40/1069773440.db2.gz YXRUSMIYMWSBCB-SFHVURJKSA-N 1 1 410.496 -0.390 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+]3CCC[C@]4(C3)NC(=O)NC4=O)CC2)o1 ZINC000434792213 1069830949 /nfs/dbraw/zinc/83/09/49/1069830949.db2.gz DIGFVAVPEVCLPA-GOSISDBHSA-N 1 1 401.427 -0.823 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3CCC[C@]4(C3)NC(=O)NC4=O)CC2)o1 ZINC000434792213 1069830930 /nfs/dbraw/zinc/83/09/30/1069830930.db2.gz DIGFVAVPEVCLPA-GOSISDBHSA-N 1 1 401.427 -0.823 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+]3CCC[C@@]4(C3)NC(=O)NC4=O)CC2)o1 ZINC000434792356 1069832453 /nfs/dbraw/zinc/83/24/53/1069832453.db2.gz DIGFVAVPEVCLPA-SFHVURJKSA-N 1 1 401.427 -0.823 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3CCC[C@@]4(C3)NC(=O)NC4=O)CC2)o1 ZINC000434792356 1069832427 /nfs/dbraw/zinc/83/24/27/1069832427.db2.gz DIGFVAVPEVCLPA-SFHVURJKSA-N 1 1 401.427 -0.823 20 30 HBEDMO C=CCNC(=O)CNC(=O)C(=O)Nc1ncn(Cc2[nH+]cc(C)c(OC)c2C)n1 ZINC000434836733 1069539107 /nfs/dbraw/zinc/53/91/07/1069539107.db2.gz PGECBEDOMRINBX-UHFFFAOYSA-N 1 1 401.427 -0.296 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+](C)C[C@H](O)CN3CCOCC3)CC2)o1 ZINC000434991992 1069862555 /nfs/dbraw/zinc/86/25/55/1069862555.db2.gz RUGOPZHNIFZOFP-INIZCTEOSA-N 1 1 406.487 -0.872 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+](C)C[C@H](O)CN3CCOCC3)CC2)o1 ZINC000434991992 1069862537 /nfs/dbraw/zinc/86/25/37/1069862537.db2.gz RUGOPZHNIFZOFP-INIZCTEOSA-N 1 1 406.487 -0.872 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+](C)C[C@@H](O)CN3CCOCC3)CC2)o1 ZINC000434991994 1069863392 /nfs/dbraw/zinc/86/33/92/1069863392.db2.gz RUGOPZHNIFZOFP-MRXNPFEDSA-N 1 1 406.487 -0.872 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+](C)C[C@@H](O)CN3CCOCC3)CC2)o1 ZINC000434991994 1069863371 /nfs/dbraw/zinc/86/33/71/1069863371.db2.gz RUGOPZHNIFZOFP-MRXNPFEDSA-N 1 1 406.487 -0.872 20 30 HBEDMO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@]2(O)CC[N@@H+](Cc3ccccc3)C2)C1=O ZINC000440508594 1070517769 /nfs/dbraw/zinc/51/77/69/1070517769.db2.gz DUNJJIQGYUHAFJ-FQEVSTJZSA-N 1 1 400.435 -0.284 20 30 HBEDMO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@]2(O)CC[N@@H+](Cc3ccccc3)C2)C1=O ZINC000440508597 1070517696 /nfs/dbraw/zinc/51/76/96/1070517696.db2.gz DUNJJIQGYUHAFJ-HXUWFJFHSA-N 1 1 400.435 -0.284 20 30 HBEDMO COC(=O)[C@@H](O)C1CC[NH+](CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1 ZINC000441249827 1068974975 /nfs/dbraw/zinc/97/49/75/1068974975.db2.gz DDRPBZDMCQBFLT-KRWDZBQOSA-N 1 1 405.455 -0.251 20 30 HBEDMO COC(=O)[C@H](O)C1CC[NH+](CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1 ZINC000441249829 1070592490 /nfs/dbraw/zinc/59/24/90/1070592490.db2.gz DDRPBZDMCQBFLT-QGZVFWFLSA-N 1 1 405.455 -0.251 20 30 HBEDMO C=CCNC(=O)c1ccc(NC(=O)C(=O)NC[C@](C)(O)C[NH+]2CCOCC2)cc1 ZINC000442018818 1070829241 /nfs/dbraw/zinc/82/92/41/1070829241.db2.gz BGJAPYSZMQALNZ-FQEVSTJZSA-N 1 1 404.467 -0.260 20 30 HBEDMO C=CCNC(=O)c1ccc(NC(=O)C(=O)NC[C@@](C)(O)C[NH+]2CCOCC2)cc1 ZINC000442018829 1070829486 /nfs/dbraw/zinc/82/94/86/1070829486.db2.gz BGJAPYSZMQALNZ-HXUWFJFHSA-N 1 1 404.467 -0.260 20 30 HBEDMO Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NCCN1CC[N@H+](C)C(C)(C)C1 ZINC000443118913 1070972646 /nfs/dbraw/zinc/97/26/46/1070972646.db2.gz OYVFDSHIEHMINQ-UHFFFAOYSA-N 1 1 424.509 0.528 20 30 HBEDMO C[N@H+]1CCN(CCNC(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1(C)C ZINC000443123785 1070973216 /nfs/dbraw/zinc/97/32/16/1070973216.db2.gz OLEYTXRFZILRTB-UHFFFAOYSA-N 1 1 424.509 0.279 20 30 HBEDMO C[C@H](CO)[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C[C@H](C)O ZINC000443345552 1071363189 /nfs/dbraw/zinc/36/31/89/1071363189.db2.gz SEWZHVHKFXJDEL-CVEARBPZSA-N 1 1 424.523 -0.545 20 30 HBEDMO C[C@H](O)C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@@H](C)CO ZINC000443345553 1071364638 /nfs/dbraw/zinc/36/46/38/1071364638.db2.gz SEWZHVHKFXJDEL-HOTGVXAUSA-N 1 1 424.523 -0.545 20 30 HBEDMO C[C@@H](O)C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@H](C)CO ZINC000443345554 1071364557 /nfs/dbraw/zinc/36/45/57/1071364557.db2.gz SEWZHVHKFXJDEL-HZPDHXFCSA-N 1 1 424.523 -0.545 20 30 HBEDMO C[C@@H](O)C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@@H](C)CO ZINC000443345555 1071364509 /nfs/dbraw/zinc/36/45/09/1071364509.db2.gz SEWZHVHKFXJDEL-JKSUJKDBSA-N 1 1 424.523 -0.545 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+](CCO)CCN3CCOCC3)CC2)o1 ZINC000444399476 1071302167 /nfs/dbraw/zinc/30/21/67/1071302167.db2.gz KBFBHKSCHVUXDS-UHFFFAOYSA-N 1 1 406.487 -0.870 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+](CCO)CCN3CCOCC3)CC2)o1 ZINC000444399476 1071302161 /nfs/dbraw/zinc/30/21/61/1071302161.db2.gz KBFBHKSCHVUXDS-UHFFFAOYSA-N 1 1 406.487 -0.870 20 30 HBEDMO N#CCCn1ccc(NC(=O)C(=O)NCCCN2CCN(c3cc[nH+]cc3)CC2)n1 ZINC000444512518 1071327831 /nfs/dbraw/zinc/32/78/31/1071327831.db2.gz USUROUIVBHXXMJ-UHFFFAOYSA-N 1 1 410.482 0.459 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3C[C@@H](c4cnn(C)c4)[C@H](CO)C3)CC2)o1 ZINC000444750628 1071350610 /nfs/dbraw/zinc/35/06/10/1071350610.db2.gz HCTDCIDDJICBTK-IRXDYDNUSA-N 1 1 413.482 -0.055 20 30 HBEDMO COCCC[N@@H+](CCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000446067034 1071456772 /nfs/dbraw/zinc/45/67/72/1071456772.db2.gz AXPFRXMNQFCZMZ-UHFFFAOYSA-N 1 1 424.523 -0.278 20 30 HBEDMO COCCO[C@@H]1C[C@H](CO)C[N@@H+](CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)C1 ZINC000447400798 1068976398 /nfs/dbraw/zinc/97/63/98/1068976398.db2.gz RWIDBDWFVSXGHJ-DLBZAZTESA-N 1 1 421.498 -0.151 20 30 HBEDMO 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ZINC000472159317 1068652891 /nfs/dbraw/zinc/65/28/91/1068652891.db2.gz ORXCINSAPOILJY-UHFFFAOYSA-N 1 1 411.470 -0.831 20 30 HBEDMO Cc1nn(C)c(N2CCN(C(=O)NCCC[N@H+]3CCC[C@H]3C(N)=O)CC2)c1C#N ZINC000472198878 1068672416 /nfs/dbraw/zinc/67/24/16/1068672416.db2.gz ZPVVXHCNNPUEGC-INIZCTEOSA-N 1 1 402.503 -0.228 20 30 HBEDMO Cc1nn(C)c(N2CCN(C(=O)NCCC[N@H+]3CCC[C@@H]3C(N)=O)CC2)c1C#N ZINC000472198886 1068672475 /nfs/dbraw/zinc/67/24/75/1068672475.db2.gz ZPVVXHCNNPUEGC-MRXNPFEDSA-N 1 1 402.503 -0.228 20 30 HBEDMO CNC(=O)[C@@H](C)C[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000478037087 1068650743 /nfs/dbraw/zinc/65/07/43/1068650743.db2.gz XVSOBQSJIGAOBF-HNNXBMFYSA-N 1 1 421.523 -0.295 20 30 HBEDMO CNC(=O)[C@H](C)C[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000478037088 1069779613 /nfs/dbraw/zinc/77/96/13/1069779613.db2.gz XVSOBQSJIGAOBF-OAHLLOKOSA-N 1 1 421.523 -0.295 20 30 HBEDMO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@H]2C[N@@H+](C)CCN2C)cc1 ZINC000478805583 1069901751 /nfs/dbraw/zinc/90/17/51/1069901751.db2.gz JAFSUJQXLXCNOJ-INIZCTEOSA-N 1 1 423.539 -0.206 20 30 HBEDMO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@H]2C[N@@H+](C)CCN2C)cc1 ZINC000478805586 1069901406 /nfs/dbraw/zinc/90/14/06/1069901406.db2.gz JAFSUJQXLXCNOJ-MRXNPFEDSA-N 1 1 423.539 -0.206 20 30 HBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C(C)C)c(=O)n2C)CC1 ZINC000478854847 1069908062 /nfs/dbraw/zinc/90/80/62/1069908062.db2.gz OXZLJQIPBAQLSY-UHFFFAOYSA-N 1 1 414.535 -0.109 20 30 HBEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2C[N@H+]3CCN2CCC3)CC1 ZINC000478979459 1069929059 /nfs/dbraw/zinc/92/90/59/1069929059.db2.gz XNQFDOXLQHTJLH-KRWDZBQOSA-N 1 1 403.508 -0.219 20 30 HBEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2C[N@H+]3CCN2CCC3)CC1 ZINC000478979460 1068697638 /nfs/dbraw/zinc/69/76/38/1068697638.db2.gz XNQFDOXLQHTJLH-QGZVFWFLSA-N 1 1 403.508 -0.219 20 30 HBEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC[N@H+](C)Cc2ccccc2)CC1 ZINC000479008317 1069930618 /nfs/dbraw/zinc/93/06/18/1069930618.db2.gz FNPJXPBLCZNLCO-UHFFFAOYSA-N 1 1 401.511 -0.319 20 30 HBEDMO N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[N@H+]4CCN3CCC4)CC2)cc1 ZINC000479313155 1069970454 /nfs/dbraw/zinc/97/04/54/1069970454.db2.gz IPHHFRDHASFYFZ-GOSISDBHSA-N 1 1 403.508 -0.219 20 30 HBEDMO N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[N@H+]4CCN3CCC4)CC2)cc1 ZINC000479313158 1069970504 /nfs/dbraw/zinc/97/05/04/1069970504.db2.gz IPHHFRDHASFYFZ-SFHVURJKSA-N 1 1 403.508 -0.219 20 30 HBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(OC)n3)c(=O)n2C)CC1 ZINC000479371310 1068702391 /nfs/dbraw/zinc/70/23/91/1068702391.db2.gz MLSUKGAQEUWIAB-UHFFFAOYSA-N 1 1 413.503 -0.482 20 30 HBEDMO CNC(=O)C[NH+]1CCC(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000480289833 1070086951 /nfs/dbraw/zinc/08/69/51/1070086951.db2.gz NVAGLCZXFSHKKS-CYBMUJFWSA-N 1 1 407.496 -0.448 20 30 HBEDMO CNC(=O)C[NH+]1CCC(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000480289843 1070087022 /nfs/dbraw/zinc/08/70/22/1070087022.db2.gz NVAGLCZXFSHKKS-ZDUSSCGKSA-N 1 1 407.496 -0.448 20 30 HBEDMO CNC(=O)C[NH+]1CCC(NC(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000480302567 1068859084 /nfs/dbraw/zinc/85/90/84/1068859084.db2.gz UNBGXCWQDFTRHJ-CYBMUJFWSA-N 1 1 407.496 -0.448 20 30 HBEDMO CNC(=O)C[NH+]1CCC(NC(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000480302568 1068859350 /nfs/dbraw/zinc/85/93/50/1068859350.db2.gz UNBGXCWQDFTRHJ-ZDUSSCGKSA-N 1 1 407.496 -0.448 20 30 HBEDMO CN(CC(=O)NC[C@@](C)(O)C[NH+]1CCOCC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000480492471 1070106648 /nfs/dbraw/zinc/10/66/48/1070106648.db2.gz AYSQQTOITTUXKJ-GOSISDBHSA-N 1 1 410.496 -0.622 20 30 HBEDMO CN(CC(=O)NC[C@](C)(O)C[NH+]1CCOCC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000480492472 1068879052 /nfs/dbraw/zinc/87/90/52/1068879052.db2.gz AYSQQTOITTUXKJ-SFHVURJKSA-N 1 1 410.496 -0.622 20 30 HBEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](C)C[N@@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000481046557 1070178238 /nfs/dbraw/zinc/17/82/38/1070178238.db2.gz VTCMQMKMLOOPPP-FGTMMUONSA-N 1 1 407.559 -0.085 20 30 HBEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H](C)C[N@@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000481046565 1070178218 /nfs/dbraw/zinc/17/82/18/1070178218.db2.gz VTCMQMKMLOOPPP-KSZLIROESA-N 1 1 407.559 -0.085 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@H+]1CCC[C@@H](C(N)=O)C1 ZINC000481494044 1070225090 /nfs/dbraw/zinc/22/50/90/1070225090.db2.gz OMSVKWWSDKARHQ-GDBMZVCRSA-N 1 1 421.523 -0.071 20 30 HBEDMO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@H+]1CCC[C@@H](C(N)=O)C1 ZINC000481494045 1070225374 /nfs/dbraw/zinc/22/53/74/1070225374.db2.gz OMSVKWWSDKARHQ-GOEBONIOSA-N 1 1 421.523 -0.071 20 30 HBEDMO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@H+]1CCC[C@H](C(N)=O)C1 ZINC000481494046 1070225176 /nfs/dbraw/zinc/22/51/76/1070225176.db2.gz OMSVKWWSDKARHQ-HOCLYGCPSA-N 1 1 421.523 -0.071 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@H+]1CCC[C@H](C(N)=O)C1 ZINC000481494048 1070225276 /nfs/dbraw/zinc/22/52/76/1070225276.db2.gz OMSVKWWSDKARHQ-ZBFHGGJFSA-N 1 1 421.523 -0.071 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@H+]1CCC[C@@H](C(N)=O)C1 ZINC000481535201 1070230417 /nfs/dbraw/zinc/23/04/17/1070230417.db2.gz OXLYTRSNPJJFHL-GDBMZVCRSA-N 1 1 421.523 -0.071 20 30 HBEDMO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@H+]1CCC[C@@H](C(N)=O)C1 ZINC000481535202 1070230459 /nfs/dbraw/zinc/23/04/59/1070230459.db2.gz OXLYTRSNPJJFHL-GOEBONIOSA-N 1 1 421.523 -0.071 20 30 HBEDMO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@H+]1CCC[C@H](C(N)=O)C1 ZINC000481535203 1069245166 /nfs/dbraw/zinc/24/51/66/1069245166.db2.gz OXLYTRSNPJJFHL-HOCLYGCPSA-N 1 1 421.523 -0.071 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@H+]1CCC[C@H](C(N)=O)C1 ZINC000481535204 1069245130 /nfs/dbraw/zinc/24/51/30/1069245130.db2.gz OXLYTRSNPJJFHL-ZBFHGGJFSA-N 1 1 421.523 -0.071 20 30 HBEDMO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@H+]1CCC[C@H]1C(N)=O ZINC000481756939 1070261476 /nfs/dbraw/zinc/26/14/76/1070261476.db2.gz OHCQLHUNNMSNMD-BBRMVZONSA-N 1 1 407.496 -0.319 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@H+]1CCC[C@H]1C(N)=O ZINC000481756940 1070261657 /nfs/dbraw/zinc/26/16/57/1070261657.db2.gz OHCQLHUNNMSNMD-CJNGLKHVSA-N 1 1 407.496 -0.319 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@H+]1CCC[C@@H]1C(N)=O ZINC000481756941 1070261393 /nfs/dbraw/zinc/26/13/93/1070261393.db2.gz OHCQLHUNNMSNMD-CZUORRHYSA-N 1 1 407.496 -0.319 20 30 HBEDMO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[N@H+]1CCC[C@@H]1C(N)=O ZINC000481756942 1070261261 /nfs/dbraw/zinc/26/12/61/1070261261.db2.gz OHCQLHUNNMSNMD-XJKSGUPXSA-N 1 1 407.496 -0.319 20 30 HBEDMO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@H+]1CCC[C@H]1C(N)=O ZINC000481758448 1070257208 /nfs/dbraw/zinc/25/72/08/1070257208.db2.gz VEPWBOJMOGESBJ-BBRMVZONSA-N 1 1 407.496 -0.319 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@H+]1CCC[C@H]1C(N)=O ZINC000481758449 1070256991 /nfs/dbraw/zinc/25/69/91/1070256991.db2.gz VEPWBOJMOGESBJ-CJNGLKHVSA-N 1 1 407.496 -0.319 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@H+]1CCC[C@@H]1C(N)=O ZINC000481758450 1070256895 /nfs/dbraw/zinc/25/68/95/1070256895.db2.gz VEPWBOJMOGESBJ-CZUORRHYSA-N 1 1 407.496 -0.319 20 30 HBEDMO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC[N@H+]1CCC[C@@H]1C(N)=O ZINC000481758452 1070257062 /nfs/dbraw/zinc/25/70/62/1070257062.db2.gz VEPWBOJMOGESBJ-XJKSGUPXSA-N 1 1 407.496 -0.319 20 30 HBEDMO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC(=O)N1CC[NH+](C)CC1 ZINC000482148143 1070286908 /nfs/dbraw/zinc/28/69/08/1070286908.db2.gz GLAUFKHJNCCXJI-AWEZNQCLSA-N 1 1 407.496 -0.495 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC(=O)N1CC[NH+](C)CC1 ZINC000482148162 1070286889 /nfs/dbraw/zinc/28/68/89/1070286889.db2.gz GLAUFKHJNCCXJI-CQSZACIVSA-N 1 1 407.496 -0.495 20 30 HBEDMO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CC[NH+](CC(=O)N(C)C)CC1 ZINC000482149610 1069257705 /nfs/dbraw/zinc/25/77/05/1069257705.db2.gz KETQTTAHUPGAJB-AWEZNQCLSA-N 1 1 421.523 -0.106 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CC[NH+](CC(=O)N(C)C)CC1 ZINC000482149611 1069257459 /nfs/dbraw/zinc/25/74/59/1069257459.db2.gz KETQTTAHUPGAJB-CQSZACIVSA-N 1 1 421.523 -0.106 20 30 HBEDMO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CC[NH+](CC(=O)N(C)C)CC1 ZINC000482154032 1070287042 /nfs/dbraw/zinc/28/70/42/1070287042.db2.gz SIDUGLATXJHIIL-AWEZNQCLSA-N 1 1 421.523 -0.106 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CC[NH+](CC(=O)N(C)C)CC1 ZINC000482154033 1070287178 /nfs/dbraw/zinc/28/71/78/1070287178.db2.gz SIDUGLATXJHIIL-CQSZACIVSA-N 1 1 421.523 -0.106 20 30 HBEDMO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC(=O)N1CC[NH+](C)CC1 ZINC000482159258 1070287845 /nfs/dbraw/zinc/28/78/45/1070287845.db2.gz WQSVJKFKCNBMQM-AWEZNQCLSA-N 1 1 407.496 -0.495 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC(=O)N1CC[NH+](C)CC1 ZINC000482159260 1069258165 /nfs/dbraw/zinc/25/81/65/1069258165.db2.gz WQSVJKFKCNBMQM-CQSZACIVSA-N 1 1 407.496 -0.495 20 30 HBEDMO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@](C)(O)C[NH+]1CCOCC1 ZINC000482500251 1070297957 /nfs/dbraw/zinc/29/79/57/1070297957.db2.gz BAEJOWRMFLKJNR-KBXCAEBGSA-N 1 1 410.496 -0.576 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@](C)(O)C[NH+]1CCOCC1 ZINC000482500253 1070298228 /nfs/dbraw/zinc/29/82/28/1070298228.db2.gz BAEJOWRMFLKJNR-KDOFPFPSSA-N 1 1 410.496 -0.576 20 30 HBEDMO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@](C)(O)C[NH+]1CCOCC1 ZINC000482500257 1070298137 /nfs/dbraw/zinc/29/81/37/1070298137.db2.gz BAEJOWRMFLKJNR-KSSFIOAISA-N 1 1 410.496 -0.576 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@](C)(O)C[NH+]1CCOCC1 ZINC000482500261 1070298245 /nfs/dbraw/zinc/29/82/45/1070298245.db2.gz BAEJOWRMFLKJNR-RDTXWAMCSA-N 1 1 410.496 -0.576 20 30 HBEDMO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@](C)(O)C[NH+]1CCOCC1 ZINC000482515129 1070298700 /nfs/dbraw/zinc/29/87/00/1070298700.db2.gz WPLKXZHRXOIDGK-KBXCAEBGSA-N 1 1 410.496 -0.576 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@](C)(O)C[NH+]1CCOCC1 ZINC000482515130 1070298716 /nfs/dbraw/zinc/29/87/16/1070298716.db2.gz WPLKXZHRXOIDGK-KDOFPFPSSA-N 1 1 410.496 -0.576 20 30 HBEDMO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@](C)(O)C[NH+]1CCOCC1 ZINC000482515131 1070298524 /nfs/dbraw/zinc/29/85/24/1070298524.db2.gz WPLKXZHRXOIDGK-KSSFIOAISA-N 1 1 410.496 -0.576 20 30 HBEDMO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@](C)(O)C[NH+]1CCOCC1 ZINC000482515132 1070298598 /nfs/dbraw/zinc/29/85/98/1070298598.db2.gz WPLKXZHRXOIDGK-RDTXWAMCSA-N 1 1 410.496 -0.576 20 30 HBEDMO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)C(=O)NCc3cc(C(N)=O)no3)CC2)cc1 ZINC000483220322 1070327431 /nfs/dbraw/zinc/32/74/31/1070327431.db2.gz BCHBWEOLZSFVEC-UHFFFAOYSA-N 1 1 410.434 -0.004 20 30 HBEDMO N#Cc1ccc(C[N@H+]2CCCN(C(=O)C(=O)NCc3cc(C(N)=O)no3)CC2)cc1 ZINC000483220322 1070327419 /nfs/dbraw/zinc/32/74/19/1070327419.db2.gz BCHBWEOLZSFVEC-UHFFFAOYSA-N 1 1 410.434 -0.004 20 30 HBEDMO 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20 30 HBEDMO C[N@H+]1CCO[C@@H](C(=O)N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)C1 ZINC001180757757 1071355298 /nfs/dbraw/zinc/35/52/98/1071355298.db2.gz HMVISDRANCIUOE-NQIIRXRSSA-N 1 1 414.462 -0.150 20 30 HBEDMO C[N@@H+]1CCO[C@@H](C(=O)N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)C1 ZINC001180757757 1071355281 /nfs/dbraw/zinc/35/52/81/1071355281.db2.gz HMVISDRANCIUOE-NQIIRXRSSA-N 1 1 414.462 -0.150 20 30 HBEDMO C[N@H+]1CCO[C@H](C(=O)N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)C1 ZINC001180757758 1071355776 /nfs/dbraw/zinc/35/57/76/1071355776.db2.gz HMVISDRANCIUOE-RXVVDRJESA-N 1 1 414.462 -0.150 20 30 HBEDMO C[N@@H+]1CCO[C@H](C(=O)N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)C1 ZINC001180757758 1071355763 /nfs/dbraw/zinc/35/57/63/1071355763.db2.gz HMVISDRANCIUOE-RXVVDRJESA-N 1 1 414.462 -0.150 20 30 HBEDMO C[N@H+]1CCO[C@@H](C(=O)N2CCOC[C@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)C1 ZINC001180757759 1071355657 /nfs/dbraw/zinc/35/56/57/1071355657.db2.gz HMVISDRANCIUOE-WIYYLYMNSA-N 1 1 414.462 -0.150 20 30 HBEDMO C[N@@H+]1CCO[C@@H](C(=O)N2CCOC[C@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)C1 ZINC001180757759 1071355648 /nfs/dbraw/zinc/35/56/48/1071355648.db2.gz HMVISDRANCIUOE-WIYYLYMNSA-N 1 1 414.462 -0.150 20 30 HBEDMO O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NC[C@@]1(CO)COC[C@@H]2CCC[N@H+]21 ZINC001181413336 1071374113 /nfs/dbraw/zinc/37/41/13/1071374113.db2.gz MQFZGHFCXQQUSG-SCLBCKFNSA-N 1 1 408.480 -0.933 20 30 HBEDMO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)C[N@@H+]4CC[C@H](O)C4)C3)OCC2=O)cc1 ZINC001186038179 1071538955 /nfs/dbraw/zinc/53/89/55/1071538955.db2.gz NSMUGUBRKWWYJN-GHTZIAJQSA-N 1 1 414.462 -0.414 20 30 HBEDMO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)C[N@H+]4CC[C@H](O)C4)C3)OCC2=O)cc1 ZINC001186038179 1071538948 /nfs/dbraw/zinc/53/89/48/1071538948.db2.gz NSMUGUBRKWWYJN-GHTZIAJQSA-N 1 1 414.462 -0.414 20 30 HBEDMO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)C[N@@H+]4CC[C@@H](O)C4)C3)OCC2=O)cc1 ZINC001186038180 1071539008 /nfs/dbraw/zinc/53/90/08/1071539008.db2.gz NSMUGUBRKWWYJN-NQIIRXRSSA-N 1 1 414.462 -0.414 20 30 HBEDMO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)C[N@H+]4CC[C@@H](O)C4)C3)OCC2=O)cc1 ZINC001186038180 1071539004 /nfs/dbraw/zinc/53/90/04/1071539004.db2.gz NSMUGUBRKWWYJN-NQIIRXRSSA-N 1 1 414.462 -0.414 20 30 HBEDMO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)C[N@@H+]4CC[C@H](O)C4)C3)OCC2=O)cc1 ZINC001186038181 1071539276 /nfs/dbraw/zinc/53/92/76/1071539276.db2.gz NSMUGUBRKWWYJN-RXVVDRJESA-N 1 1 414.462 -0.414 20 30 HBEDMO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)C[N@H+]4CC[C@H](O)C4)C3)OCC2=O)cc1 ZINC001186038181 1071539268 /nfs/dbraw/zinc/53/92/68/1071539268.db2.gz NSMUGUBRKWWYJN-RXVVDRJESA-N 1 1 414.462 -0.414 20 30 HBEDMO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)C[N@@H+]4CC[C@@H](O)C4)C3)OCC2=O)cc1 ZINC001186038182 1071539203 /nfs/dbraw/zinc/53/92/03/1071539203.db2.gz NSMUGUBRKWWYJN-WIYYLYMNSA-N 1 1 414.462 -0.414 20 30 HBEDMO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)C[N@H+]4CC[C@@H](O)C4)C3)OCC2=O)cc1 ZINC001186038182 1071539190 /nfs/dbraw/zinc/53/91/90/1071539190.db2.gz NSMUGUBRKWWYJN-WIYYLYMNSA-N 1 1 414.462 -0.414 20 30 HBEDMO Cn1cc(S(=O)(=O)NC2CC[NH+](Cc3cccc(C#N)c3)CC2)c(=O)n(C)c1=O ZINC001191952591 1071662256 /nfs/dbraw/zinc/66/22/56/1071662256.db2.gz SRDJMQXRQJQVON-UHFFFAOYSA-N 1 1 417.491 -0.101 20 30 HBEDMO O=C1c2ccccc2C(=O)N1CC#CC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC001192041539 1071663306 /nfs/dbraw/zinc/66/33/06/1071663306.db2.gz GYNLELGJLCOLDT-MSOLQXFVSA-N 1 1 417.487 -0.627 20 30 HBEDMO O=C1c2ccccc2C(=O)N1CC#CC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC001192041540 1071663315 /nfs/dbraw/zinc/66/33/15/1071663315.db2.gz GYNLELGJLCOLDT-QZTJIDSGSA-N 1 1 417.487 -0.627 20 30 HBEDMO O=C1c2ccccc2C(=O)N1CC#CC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC001192041541 1071663421 /nfs/dbraw/zinc/66/34/21/1071663421.db2.gz GYNLELGJLCOLDT-ROUUACIJSA-N 1 1 417.487 -0.627 20 30 HBEDMO O=C1c2ccccc2C(=O)N1CC#CC[NH2+][C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC001192041542 1071663386 /nfs/dbraw/zinc/66/33/86/1071663386.db2.gz GYNLELGJLCOLDT-ZWKOTPCHSA-N 1 1 417.487 -0.627 20 30 HBEDMO C#CCNS(=O)(=O)N1CC[NH+](C[C@]2(O)CCCN(C(=O)OC(C)(C)C)C2)CC1 ZINC001192989171 1071675148 /nfs/dbraw/zinc/67/51/48/1071675148.db2.gz JRGVXXPAVARQML-GOSISDBHSA-N 1 1 416.544 -0.166 20 30 HBEDMO C#CCNS(=O)(=O)N1CC[NH+](C[C@@]2(O)CCCN(C(=O)OC(C)(C)C)C2)CC1 ZINC001192989173 1071675092 /nfs/dbraw/zinc/67/50/92/1071675092.db2.gz JRGVXXPAVARQML-SFHVURJKSA-N 1 1 416.544 -0.166 20 30 HBEDMO C#CCNC(=O)CN1CC[NH+](C[C@@H]2CC3(CN(C(=O)OC(C)(C)C)C3)C(=O)O2)CC1 ZINC001194648130 1071705571 /nfs/dbraw/zinc/70/55/71/1071705571.db2.gz HPNDLKRONNLHMN-INIZCTEOSA-N 1 1 420.510 -0.094 20 30 HBEDMO C#CCNC(=O)CN1CC[NH+](C[C@H]2CC3(CN(C(=O)OC(C)(C)C)C3)C(=O)O2)CC1 ZINC001194648131 1071705665 /nfs/dbraw/zinc/70/56/65/1071705665.db2.gz HPNDLKRONNLHMN-MRXNPFEDSA-N 1 1 420.510 -0.094 20 30 HBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+]3C[C@]4(C)C(=O)NC(=O)[C@]4(C)C3)CC2)o1 ZINC001196832223 1071743606 /nfs/dbraw/zinc/74/36/06/1071743606.db2.gz NTEVGLQCHLIRPS-KDURUIRLSA-N 1 1 400.439 -0.512 20 30 HBEDMO Cc1ccc(C(=O)N2CN[C@H]([NH3+])[C@H]3NCN[C@H]32)cc1C#Cc1cnc2cccnn12 ZINC001197927143 1071754657 /nfs/dbraw/zinc/75/46/57/1071754657.db2.gz APHKFIMJXHGAOM-AABGKKOBSA-N 1 1 402.462 -0.430 20 30 HBEDMO Cc1ccc(C(=O)N2CN[C@H]([NH3+])[C@H]3NCN[C@@H]32)cc1C#Cc1cnc2cccnn12 ZINC001197927144 1071754650 /nfs/dbraw/zinc/75/46/50/1071754650.db2.gz APHKFIMJXHGAOM-HSALFYBXSA-N 1 1 402.462 -0.430 20 30 HBEDMO Cc1ccc(C(=O)N2CN[C@H]([NH3+])[C@@H]3NCN[C@@H]32)cc1C#Cc1cnc2cccnn12 ZINC001197927145 1071754734 /nfs/dbraw/zinc/75/47/34/1071754734.db2.gz APHKFIMJXHGAOM-SLFFLAALSA-N 1 1 402.462 -0.430 20 30 HBEDMO Cc1ccc(C(=O)N2CN[C@H]([NH3+])[C@@H]3NCN[C@H]32)cc1C#Cc1cnc2cccnn12 ZINC001197927146 1071754749 /nfs/dbraw/zinc/75/47/49/1071754749.db2.gz APHKFIMJXHGAOM-UFYCRDLUSA-N 1 1 402.462 -0.430 20 30 HBEDMO N#CCCNS(=O)(=O)c1ccc(C(=O)NC[C@@]2(CO)COC[C@@H]3CCC[N@H+]32)cc1 ZINC001648908697 1068366219 /nfs/dbraw/zinc/36/62/19/1068366219.db2.gz RCAYTDSZIWLPDN-QFBILLFUSA-N 1 1 422.507 -0.166 20 30 HBEDMO N#CCCNS(=O)(=O)c1ccc(C(=O)NC[C@@]2(CO)COC[C@@H]3CCC[N@@H+]32)cc1 ZINC001648908697 1068366207 /nfs/dbraw/zinc/36/62/07/1068366207.db2.gz RCAYTDSZIWLPDN-QFBILLFUSA-N 1 1 422.507 -0.166 20 30 HBEDMO