smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[NH2+][C@@H]1c2cc(-c3ccc(F)cc3)cnc2Sc2nc(-c3ccncc3)nn21 ZINC000072396318 568920100 /nfs/dbraw/zinc/92/01/00/568920100.db2.gz OWGBNLVEIRQVFX-FQEVSTJZSA-N 1 2 416.485 4.328 40 30 HIEBLO Cc1[nH+]c2ccccc2n1C[C@@H](O)Cn1c2ccc(C)cc2c2c1/C(=N/O)CCC2 ZINC000017836273 569005794 /nfs/dbraw/zinc/00/57/94/569005794.db2.gz JGLNEYZMCHAXFN-IXPCLDGGSA-N 1 2 402.498 4.184 40 30 HIEBLO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2CC(=O)Nc2nnc(C3CCC3)s2)c1 ZINC000019658405 558950511 /nfs/dbraw/zinc/95/05/11/558950511.db2.gz SEWBALIHPDCKQL-INIZCTEOSA-N 1 2 402.520 4.248 40 30 HIEBLO COc1ccc(OC)c([C@@H]2CCC[N@H+]2CC(=O)Nc2nnc(C3CCC3)s2)c1 ZINC000019658405 558950513 /nfs/dbraw/zinc/95/05/13/558950513.db2.gz SEWBALIHPDCKQL-INIZCTEOSA-N 1 2 402.520 4.248 40 30 HIEBLO CC(C)(C)n1nnnc1[C@H](c1cccc(C#N)c1)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000004968303 560622351 /nfs/dbraw/zinc/62/23/51/560622351.db2.gz DUCPTHPSRONHLJ-QHCPKHFHSA-N 1 2 414.557 4.344 40 30 HIEBLO CCCC[NH2+][C@@H](c1ccc(/C=N/C(CC)(CO)CO)cc1)C(Cl)(Cl)Cl ZINC000001667982 557279407 /nfs/dbraw/zinc/27/94/07/557279407.db2.gz PSSZBBCGAQGXBY-IMQYADFFSA-N 1 2 409.785 4.040 40 30 HIEBLO Oc1c(Br)cc(Cl)cc1/C=N/c1ccc(C[NH+]2CCOCC2)cc1 ZINC000006926331 557730369 /nfs/dbraw/zinc/73/03/69/557730369.db2.gz KKBZGQCAEJMBCQ-SRZZPIQSSA-N 1 2 409.711 4.391 40 30 HIEBLO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)Nc2nnc(C3CCC3)s2)cc1OC ZINC000019658369 558950476 /nfs/dbraw/zinc/95/04/76/558950476.db2.gz WLPLICPSEWBQHS-HNNXBMFYSA-N 1 2 402.520 4.248 40 30 HIEBLO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)Nc2nnc(C3CCC3)s2)cc1OC ZINC000019658369 558950479 /nfs/dbraw/zinc/95/04/79/558950479.db2.gz WLPLICPSEWBQHS-HNNXBMFYSA-N 1 2 402.520 4.248 40 30 HIEBLO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N[NH+]=Cc1ccc(N2CCOCC2)c(F)c1 ZINC000409134640 560682158 /nfs/dbraw/zinc/68/21/58/560682158.db2.gz SPMRXWKVGQJPSS-KSEXSDGBSA-N 1 2 412.343 4.035 40 30 HIEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NC[C@H](C)c2ccccc2)CC1 ZINC000012116503 568993679 /nfs/dbraw/zinc/99/36/79/568993679.db2.gz NFABNHMXVSNWGX-IBGZPJMESA-N 1 2 402.542 4.359 40 30 HIEBLO CC(C)(C)n1nnnc1[C@@H](c1cccc(C#N)c1)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000001333599 560574809 /nfs/dbraw/zinc/57/48/09/560574809.db2.gz DUCPTHPSRONHLJ-HSZRJFAPSA-N 1 2 414.557 4.344 40 30 HIEBLO [NH2+]=C(NOC(=O)c1ccccc1)[C@H](C(=O)NOC(=O)c1ccccc1)C1CCCCC1 ZINC000017316194 558827033 /nfs/dbraw/zinc/82/70/33/558827033.db2.gz GVWUKOPRGKMIMS-LJQANCHMSA-N 1 2 423.469 4.250 40 30 HIEBLO O=C(COc1cccc(Br)c1)/N=C1\[NH+]=C2C=CC=CN2Cc2ccccc21 ZINC000102941741 569042167 /nfs/dbraw/zinc/04/21/67/569042167.db2.gz XOOJBABXISZPLO-FLFQWRMESA-N 1 2 422.282 4.099 40 30 HIEBLO CCCC[NH2+][C@H](c1ccc(/C=N/C(CC)(CO)CO)cc1)C(Cl)(Cl)Cl ZINC000005973616 557683229 /nfs/dbraw/zinc/68/32/29/557683229.db2.gz PSSZBBCGAQGXBY-BRUSPLQXSA-N 1 2 409.785 4.040 40 30 HIEBLO CCCCCCCCCCCC(=O)N[C@@H](C[NH+]1CCOCC1)[C@H](O)c1ccccc1 ZINC000064858662 558966430 /nfs/dbraw/zinc/96/64/30/558966430.db2.gz PYTXAKWLTIWZIC-UKILVPOCSA-N 1 2 418.622 4.458 40 30 in-vitro HIEBLO Cc1cc(N2CCOCC2)ccc1C=[NH+]Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409073884 560673678 /nfs/dbraw/zinc/67/36/78/560673678.db2.gz JEQBMQLGMWLQAL-FMCGGJTJSA-N 1 2 408.380 4.205 40 30 HIEBLO Cc1[nH+]c2ccccc2n1C[C@H](O)Cn1c2ccc(C)cc2c2c1/C(=N/O)CCC2 ZINC000018208464 569282954 /nfs/dbraw/zinc/28/29/54/569282954.db2.gz JGLNEYZMCHAXFN-KFZWHRDQSA-N 1 2 402.498 4.184 40 30 HIEBLO OC(C=C(CNNc1ccccc1)[NH2+]Nc1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000005062857 557632990 /nfs/dbraw/zinc/63/29/90/557632990.db2.gz AXJDZDKCBPSPAP-MBTHVWNTSA-N 1 2 420.357 4.317 40 30 HIEBLO [NH2+]=C(Cc1ccc(Cl)cc1Cl)NOS(=O)(=O)c1ccc2ccccc2c1 ZINC000005949345 557682244 /nfs/dbraw/zinc/68/22/44/557682244.db2.gz MWYMUXXXDXBRLO-UHFFFAOYSA-N 1 2 409.294 4.367 40 30 HIEBLO CCN(CC)c1ccc(/C=[NH+]/NC(=S)N/N=C\c2ccc(N(CC)CC)cc2)cc1 ZINC000033731160 520881823 /nfs/dbraw/zinc/88/18/23/520881823.db2.gz VUDOPSLDLNMJFU-KGOJTIBSSA-N 1 2 424.618 4.211 40 30 HIEBLO CCN(CC)c1ccc(/C=N/NC(=S)N/[NH+]=C\c2ccc(N(CC)CC)cc2)cc1 ZINC000033731160 520881833 /nfs/dbraw/zinc/88/18/33/520881833.db2.gz VUDOPSLDLNMJFU-KGOJTIBSSA-N 1 2 424.618 4.211 40 30 HIEBLO Cc1cc(C)c2nc3c(cc2c1)CN(CCN1CCOCC1)/C(=[NH+]\CC(C)C)S3 ZINC000004926861 560618739 /nfs/dbraw/zinc/61/87/39/560618739.db2.gz JIQVBOLTFBGDFY-WCWDXBQESA-N 1 2 412.603 4.104 40 30 HIEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NC[C@@H](C)c2ccccc2)CC1 ZINC000012116504 568993832 /nfs/dbraw/zinc/99/38/32/568993832.db2.gz NFABNHMXVSNWGX-LJQANCHMSA-N 1 2 402.542 4.359 40 30 HIEBLO Cn1c2ccccc2nc1[C@@H]1CCC[N@H+](CC(=O)Nc2nnc(C(C)(C)C)s2)C1 ZINC000019715446 558976580 /nfs/dbraw/zinc/97/65/80/558976580.db2.gz OSRSSQPEWOALJA-CQSZACIVSA-N 1 2 412.563 4.190 40 30 HIEBLO Cn1c2ccccc2nc1[C@@H]1CCC[N@@H+](CC(=O)Nc2nnc(C(C)(C)C)s2)C1 ZINC000019715446 558976583 /nfs/dbraw/zinc/97/65/83/558976583.db2.gz OSRSSQPEWOALJA-CQSZACIVSA-N 1 2 412.563 4.190 40 30 HIEBLO Oc1c(Cl)cc(Br)cc1/C=N/c1ccc(C[NH+]2CCOCC2)cc1 ZINC000006926332 557730460 /nfs/dbraw/zinc/73/04/60/557730460.db2.gz YCRNVXMYILWTHC-SRZZPIQSSA-N 1 2 409.711 4.391 40 30 HIEBLO COCC/[NH+]=C1\Sc2nc3cc4c(cc3cc2CN1Cc1ccc(C)cc1)OCO4 ZINC000004858510 560612258 /nfs/dbraw/zinc/61/22/58/560612258.db2.gz UXACYOSWWVLYEP-VHXPQNKSSA-N 1 2 421.522 4.382 40 30 HIEBLO CCN(CC)c1ccc(/C=N/NC(=S)N/[NH+]=C/c2ccc(N(CC)CC)cc2)cc1 ZINC000001682564 557280321 /nfs/dbraw/zinc/28/03/21/557280321.db2.gz VUDOPSLDLNMJFU-WZGDJCGDSA-N 1 2 424.618 4.211 40 30 HIEBLO OC(C=C(CNNc1ccccc1)[NH2+]Nc1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000017000314 558811554 /nfs/dbraw/zinc/81/15/54/558811554.db2.gz AXJDZDKCBPSPAP-RWPZCVJISA-N 1 2 420.357 4.317 40 30 HIEBLO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)Nc2nnc(C3CCC3)s2)cc1OC ZINC000019658371 558950519 /nfs/dbraw/zinc/95/05/19/558950519.db2.gz WLPLICPSEWBQHS-OAHLLOKOSA-N 1 2 402.520 4.248 40 30 HIEBLO COc1ccc([C@H]2CCC[N@H+]2CC(=O)Nc2nnc(C3CCC3)s2)cc1OC ZINC000019658371 558950520 /nfs/dbraw/zinc/95/05/20/558950520.db2.gz WLPLICPSEWBQHS-OAHLLOKOSA-N 1 2 402.520 4.248 40 30 HIEBLO CCCCCCCCCCCC(=O)N[C@H](C[NH+]1CCOCC1)[C@H](O)c1ccccc1 ZINC000064858673 558966423 /nfs/dbraw/zinc/96/64/23/558966423.db2.gz PYTXAKWLTIWZIC-ILBGXUMGSA-N 1 2 418.622 4.458 40 30 in-vitro HIEBLO Cc1cc(C=[NH+]Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1N1CCOCC1 ZINC000409105323 560678425 /nfs/dbraw/zinc/67/84/25/560678425.db2.gz MSGDSBQZVPDFQA-FSJBWODESA-N 1 2 408.380 4.205 40 30 HIEBLO Cc1cc(C)c2cc3c(nc2c1)S/C(=[NH+]/CC(C)C)N(CCN1CCOCC1)C3 ZINC000013555743 560815664 /nfs/dbraw/zinc/81/56/64/560815664.db2.gz JDUMWPGMGCMAPI-WCWDXBQESA-N 1 2 412.603 4.104 40 30 HIEBLO Cc1sc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c(C#N)c1C ZINC000012493950 569401576 /nfs/dbraw/zinc/40/15/76/569401576.db2.gz NFWIVYWXHVISCA-UHFFFAOYSA-N 1 2 420.523 4.096 40 30 HIEBLO N#Cc1ccc(C[N@H+]2C[C@@H](F)[C@@H](OCc3nc4cc(C(F)(F)F)ccc4[nH]3)C2)cc1 ZINC000096112247 291269156 /nfs/dbraw/zinc/26/91/56/291269156.db2.gz XNLBGWAPSBXQAA-APWZRJJASA-N 1 2 418.394 4.192 40 30 biogenic,in-vitro HIEBLO N#Cc1ccc(C[N@@H+]2C[C@@H](F)[C@@H](OCc3nc4cc(C(F)(F)F)ccc4[nH]3)C2)cc1 ZINC000096112247 291269158 /nfs/dbraw/zinc/26/91/58/291269158.db2.gz XNLBGWAPSBXQAA-APWZRJJASA-N 1 2 418.394 4.192 40 30 biogenic,in-vitro HIEBLO N#CCc1ccc(NC(=O)c2ccc(C[NH+]3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000059401492 568705517 /nfs/dbraw/zinc/70/55/17/568705517.db2.gz WHOLGJMPEOEPCR-UHFFFAOYSA-N 1 2 424.548 4.323 40 30 HIEBLO C=CC/N=c1/scc(-c2cccs2)n1/[NH+]=C/c1ccc(N2CCOCC2)cc1 ZINC000102926582 569050400 /nfs/dbraw/zinc/05/04/00/569050400.db2.gz BUAGLIMVXFRFLV-QIJUSMMZSA-N 1 2 410.568 4.084 40 30 HIEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2C=Cc1cccs1 ZINC000261366192 569413866 /nfs/dbraw/zinc/41/38/66/569413866.db2.gz XVZDSTQBTDVFGF-DOJUMQAQSA-O 1 2 423.543 4.055 40 30 HIEBLO CC[NH+]=C(Nc1ccc(Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000101536764 559147257 /nfs/dbraw/zinc/14/72/57/559147257.db2.gz ZSNILNJTTWVDJE-MRXNPFEDSA-N 1 2 405.882 4.141 40 30 HIEBLO N#Cc1ccc(C[N@H+]2C[C@@H]3C[C@H]2C(=O)N(Cc2ccccc2)c2ccccc2O3)cc1 ZINC000096111777 291269136 /nfs/dbraw/zinc/26/91/36/291269136.db2.gz UGGNMQBPCPWDST-UPVQGACJSA-N 1 2 409.489 4.127 40 30 biogenic,in-vitro HIEBLO N#Cc1ccc(C[N@@H+]2C[C@@H]3C[C@H]2C(=O)N(Cc2ccccc2)c2ccccc2O3)cc1 ZINC000096111777 291269140 /nfs/dbraw/zinc/26/91/40/291269140.db2.gz UGGNMQBPCPWDST-UPVQGACJSA-N 1 2 409.489 4.127 40 30 biogenic,in-vitro HIEBLO Cn1c2ccccc2nc1[C@H]1CCC[N@H+](CC(=O)Nc2nnc(C(C)(C)C)s2)C1 ZINC000019715447 558976515 /nfs/dbraw/zinc/97/65/15/558976515.db2.gz OSRSSQPEWOALJA-AWEZNQCLSA-N 1 2 412.563 4.190 40 30 HIEBLO Cn1c2ccccc2nc1[C@H]1CCC[N@@H+](CC(=O)Nc2nnc(C(C)(C)C)s2)C1 ZINC000019715447 558976516 /nfs/dbraw/zinc/97/65/16/558976516.db2.gz OSRSSQPEWOALJA-AWEZNQCLSA-N 1 2 412.563 4.190 40 30 HIEBLO [NH2+]=C(NOC(=O)c1ccccc1)[C@@H](C(=O)NOC(=O)c1ccccc1)C1CCCCC1 ZINC000031637990 526828184 /nfs/dbraw/zinc/82/81/84/526828184.db2.gz GVWUKOPRGKMIMS-IBGZPJMESA-N 1 2 423.469 4.250 40 30 HIEBLO O=[N+]([O-])c1cc([N+](=O)[O-])c(C=[NH+]Nc2ccccc2)cc1C=NNc1ccccc1 ZINC000013403352 558531613 /nfs/dbraw/zinc/53/16/13/558531613.db2.gz NOVQSYNGBUBTNR-JFMUQQRKSA-N 1 2 404.386 4.395 40 30 HIEBLO O=C(C[N@H+]1CCC[C@H](COc2ccccc2F)C1)Nc1nnc(C2CCC2)s1 ZINC000019658365 558950467 /nfs/dbraw/zinc/95/04/67/558950467.db2.gz ZHJNQOIVQVXNNM-AWEZNQCLSA-N 1 2 404.511 4.324 40 30 HIEBLO O=C(C[N@@H+]1CCC[C@H](COc2ccccc2F)C1)Nc1nnc(C2CCC2)s1 ZINC000019658365 558950471 /nfs/dbraw/zinc/95/04/71/558950471.db2.gz ZHJNQOIVQVXNNM-AWEZNQCLSA-N 1 2 404.511 4.324 40 30 HIEBLO CC[NH+]=C(Nc1ccc(Cl)cc1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000005715732 557670224 /nfs/dbraw/zinc/67/02/24/557670224.db2.gz ZSNILNJTTWVDJE-INIZCTEOSA-N 1 2 405.882 4.141 40 30 HIEBLO COc1cccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)NN2c2nc(C)cc(C)[nH+]2)c1 ZINC000008558953 560755428 /nfs/dbraw/zinc/75/54/28/560755428.db2.gz ONJWLDRQTFUKOV-GAJHUEQPSA-N 1 2 416.481 4.162 40 30 HIEBLO COc1ccc(Br)cc1/C=N\N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000013633107 558552738 /nfs/dbraw/zinc/55/27/38/558552738.db2.gz VFLACYBMNGYBML-XKZIYDEJSA-N 1 2 422.754 4.263 40 30 HIEBLO COc1ccc(/C=N/c2sc3c(c2C#N)CC[C@@H](C)C3)cc1C[NH+]1CCOCC1 ZINC000002739710 560885362 /nfs/dbraw/zinc/88/53/62/560885362.db2.gz OBYPOFIQWLVKGF-FRQJIFLKSA-N 1 2 409.555 4.336 40 30 HIEBLO O=[N+]([O-])c1cc([N+](=O)[O-])c(C=[NH+]Nc2ccccc2)cc1C=NNc1ccccc1 ZINC000033368263 527339971 /nfs/dbraw/zinc/33/99/71/527339971.db2.gz NOVQSYNGBUBTNR-JZTLMNBPSA-N 1 2 404.386 4.395 40 30 HIEBLO O=[N+]([O-])c1cccc(NN=Cc2cccc(C=[NH+]Nc3cccc([N+](=O)[O-])c3)c2)c1 ZINC000004697711 557582486 /nfs/dbraw/zinc/58/24/86/557582486.db2.gz FASGHRCBFKADDI-JFMUQQRKSA-N 1 2 404.386 4.395 40 30 HIEBLO C=CC[NH2+][C@H]1c2cc(-c3ccc(F)cc3)cnc2Sc2nc(-c3ccncc3)nn21 ZINC000072396319 568920103 /nfs/dbraw/zinc/92/01/03/568920103.db2.gz OWGBNLVEIRQVFX-HXUWFJFHSA-N 1 2 416.485 4.328 40 30 HIEBLO C=CCc1cc(C[N@@H+]2[C@@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)cc(OC)c1OC ZINC000036739967 519130480 /nfs/dbraw/zinc/13/04/80/519130480.db2.gz COQVSAAWRWLXMX-QUCCMNQESA-N 1 2 404.514 4.045 40 30 HIEBLO C=CCc1cc(C[N@H+]2[C@@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)cc(OC)c1OC ZINC000036739967 519130486 /nfs/dbraw/zinc/13/04/86/519130486.db2.gz COQVSAAWRWLXMX-QUCCMNQESA-N 1 2 404.514 4.045 40 30 HIEBLO O=[N+]([O-])c1cc([N+](=O)[O-])c(C=[NH+]Nc2ccccc2)cc1C=NNc1ccccc1 ZINC000004701214 557583866 /nfs/dbraw/zinc/58/38/66/557583866.db2.gz NOVQSYNGBUBTNR-VOKWCDJLSA-N 1 2 404.386 4.395 40 30 HIEBLO COc1ccc(OC)c([C@H]2CCC[N@@H+]2CC(=O)Nc2nnc(C3CCC3)s2)c1 ZINC000019658407 558950491 /nfs/dbraw/zinc/95/04/91/558950491.db2.gz SEWBALIHPDCKQL-MRXNPFEDSA-N 1 2 402.520 4.248 40 30 HIEBLO COc1ccc(OC)c([C@H]2CCC[N@H+]2CC(=O)Nc2nnc(C3CCC3)s2)c1 ZINC000019658407 558950493 /nfs/dbraw/zinc/95/04/93/558950493.db2.gz SEWBALIHPDCKQL-MRXNPFEDSA-N 1 2 402.520 4.248 40 30 HIEBLO C=CCc1cc(C[N@H+]2[C@@H]3CC[C@H]2Cc2c3cnc3cc(C)nn32)cc(OC)c1OC ZINC000019130479 569017773 /nfs/dbraw/zinc/01/77/73/569017773.db2.gz COQVSAAWRWLXMX-AZUAARDMSA-N 1 2 404.514 4.045 40 30 HIEBLO C=CCc1cc(C[N@@H+]2[C@@H]3CC[C@H]2Cc2c3cnc3cc(C)nn32)cc(OC)c1OC ZINC000019130479 569017774 /nfs/dbraw/zinc/01/77/74/569017774.db2.gz COQVSAAWRWLXMX-AZUAARDMSA-N 1 2 404.514 4.045 40 30 HIEBLO CCOc1cc(Br)cc(/C=N/c2ccc(C[NH+]3CCOCC3)cc2)c1O ZINC000022468321 520652368 /nfs/dbraw/zinc/65/23/68/520652368.db2.gz BBTFMUXUGRHWGP-LPYMAVHISA-N 1 2 419.319 4.136 40 30 HIEBLO CC(C)COc1cccc(OCC(=O)/N=C2\[NH+]=C3C=CC=CN3Cc3ccccc32)c1 ZINC000003188169 560886805 /nfs/dbraw/zinc/88/68/05/560886805.db2.gz GNJWLARHWYOLGC-RFBIWTDZSA-N 1 2 415.493 4.371 40 30 HIEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2C=Cc1cccs1 ZINC000261366193 569413918 /nfs/dbraw/zinc/41/39/18/569413918.db2.gz XVZDSTQBTDVFGF-ZGKFYVQTSA-O 1 2 423.543 4.055 40 30 HIEBLO Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408740877 557806580 /nfs/dbraw/zinc/80/65/80/557806580.db2.gz NHMZGXBAZVWLID-LPYMAVHISA-N 1 2 422.445 4.423 40 30 HIEBLO C[NH+](C)c1ccc(-n2cccc2/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000408955590 560657414 /nfs/dbraw/zinc/65/74/14/560657414.db2.gz XULWTYGTJUKXBJ-ULJHMMPZSA-N 1 2 418.522 4.009 40 30 HIEBLO COc1cccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)NN2c2nc(C)cc(C)[nH+]2)c1 ZINC000008558957 560755450 /nfs/dbraw/zinc/75/54/50/560755450.db2.gz ONJWLDRQTFUKOV-SBUREZEXSA-N 1 2 416.481 4.162 40 30 HIEBLO O=C(C[N@H+]1CCC[C@@H](COc2ccc(F)cc2)C1)Nc1nnc(C2CCC2)s1 ZINC000019658351 527587487 /nfs/dbraw/zinc/58/74/87/527587487.db2.gz AZPAMWKVGAUMRY-CQSZACIVSA-N 1 2 404.511 4.324 40 30 HIEBLO O=C(C[N@@H+]1CCC[C@@H](COc2ccc(F)cc2)C1)Nc1nnc(C2CCC2)s1 ZINC000019658351 527587495 /nfs/dbraw/zinc/58/74/95/527587495.db2.gz AZPAMWKVGAUMRY-CQSZACIVSA-N 1 2 404.511 4.324 40 30 HIEBLO O=C(C[NH+]1CCC(COc2ccc(Cl)cc2)CC1)Nc1nnc(C2CC2)s1 ZINC000019658608 558950713 /nfs/dbraw/zinc/95/07/13/558950713.db2.gz AKHYSVTYKSLEBO-UHFFFAOYSA-N 1 2 406.939 4.448 40 30 HIEBLO Cc1ccc(C)c2nc3c(cc12)CN(CCN1CCOCC1)/C(=[NH+]\CC(C)C)S3 ZINC000004969518 560622422 /nfs/dbraw/zinc/62/24/22/560622422.db2.gz XHRXRIPLEYHNLG-WCWDXBQESA-N 1 2 412.603 4.104 40 30 HIEBLO O=C(C[N@H+]1CCC[C@H](COc2ccc(F)cc2)C1)Nc1nnc(C2CCC2)s1 ZINC000019658353 558950216 /nfs/dbraw/zinc/95/02/16/558950216.db2.gz AZPAMWKVGAUMRY-AWEZNQCLSA-N 1 2 404.511 4.324 40 30 HIEBLO O=C(C[N@@H+]1CCC[C@H](COc2ccc(F)cc2)C1)Nc1nnc(C2CCC2)s1 ZINC000019658353 558950219 /nfs/dbraw/zinc/95/02/19/558950219.db2.gz AZPAMWKVGAUMRY-AWEZNQCLSA-N 1 2 404.511 4.324 40 30 HIEBLO COCC/[NH+]=C1\Sc2nc3cc4c(cc3cc2CN1CCc1ccccc1)OCO4 ZINC000004858508 560612274 /nfs/dbraw/zinc/61/22/74/560612274.db2.gz PJGZHMKVYULYFL-VHXPQNKSSA-N 1 2 421.522 4.116 40 30 HIEBLO CC1(C)Oc2ccc(C#N)cc2[C@@H](N(Cc2[nH]cc[nH+]2)c2ccc(Cl)cc2)[C@@H]1O ZINC000000602001 568725955 /nfs/dbraw/zinc/72/59/55/568725955.db2.gz SMIKIPXIDLITMP-RTWAWAEBSA-N 1 2 408.889 4.215 40 30 HIEBLO COc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3ccc([NH+](C)C)cc3)S2)cc1 ZINC000408955638 560657472 /nfs/dbraw/zinc/65/74/72/560657472.db2.gz XYLMYCILHOHREB-QNGOZBTKSA-N 1 2 418.522 4.444 40 30 HIEBLO COc1ccc(/C=N/c2sc3c(c2C#N)CC[C@H](C)C3)cc1C[NH+]1CCOCC1 ZINC000002739708 560885383 /nfs/dbraw/zinc/88/53/83/560885383.db2.gz OBYPOFIQWLVKGF-MMDHUZEPSA-N 1 2 409.555 4.336 40 30 HIEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2nnc(C(C)C)s2)CC1 ZINC000012116495 568993781 /nfs/dbraw/zinc/99/37/81/568993781.db2.gz QNVAVBOBVSBHSU-UHFFFAOYSA-N 1 2 410.547 4.052 40 30 HIEBLO O=C(C[N@H+]1CCC[C@@H](COc2ccccc2F)C1)Nc1nnc(C2CCC2)s1 ZINC000019658363 558950385 /nfs/dbraw/zinc/95/03/85/558950385.db2.gz ZHJNQOIVQVXNNM-CQSZACIVSA-N 1 2 404.511 4.324 40 30 HIEBLO O=C(C[N@@H+]1CCC[C@@H](COc2ccccc2F)C1)Nc1nnc(C2CCC2)s1 ZINC000019658363 558950389 /nfs/dbraw/zinc/95/03/89/558950389.db2.gz ZHJNQOIVQVXNNM-CQSZACIVSA-N 1 2 404.511 4.324 40 30 HIEBLO C=CCc1cc(C[N@H+]2[C@@H]3CC[C@H]2Cc2c3cnc3cc(C)nn32)cc(OCC)c1O ZINC000019531816 569018120 /nfs/dbraw/zinc/01/81/20/569018120.db2.gz UKHDKNYGRKQJHB-AZUAARDMSA-N 1 2 404.514 4.132 40 30 HIEBLO C=CCc1cc(C[N@@H+]2[C@@H]3CC[C@H]2Cc2c3cnc3cc(C)nn32)cc(OCC)c1O ZINC000019531816 569018121 /nfs/dbraw/zinc/01/81/21/569018121.db2.gz UKHDKNYGRKQJHB-AZUAARDMSA-N 1 2 404.514 4.132 40 30 HIEBLO