smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[N@H+](CCCNC(=O)CN1N=C(c2ccccc2)CCC1=O)Cc1ccccc1 ZINC000020688146 520501778 /nfs/dbraw/zinc/50/17/78/520501778.db2.gz MGLASPHVPYIZFE-UHFFFAOYSA-N 1 0 434.584 3.822 10 0 IHAERO Cc1cc(-c2ccc(C[NH2+]CCc3ccc(S(N)(=O)=O)cc3)o2)ccc1Br ZINC000020875805 526040283 /nfs/dbraw/zinc/04/02/83/526040283.db2.gz JGQNDDFMTGENJX-UHFFFAOYSA-N 1 0 449.370 3.997 10 0 IHAERO COc1ccc(C(=O)N2CCC([NH+]3CCC(C(=O)Nc4ccc(F)cc4)CC3)CC2)cc1 ZINC000034912064 555927554 /nfs/dbraw/zinc/92/75/54/555927554.db2.gz ZJKNOYXDFFWORT-UHFFFAOYSA-N 1 0 439.531 3.790 10 0 IHAERO OCC[NH2+]CCCNCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013732893 556296385 /nfs/dbraw/zinc/29/63/85/556296385.db2.gz MZCKWHBLYHLAJZ-UHFFFAOYSA-N 1 0 427.770 3.743 10 0 IHAERO NC(=O)C1([NH+]2CCCCC2)CCN(c2nncc(-c3ccc(C4CCCCC4)cc3)n2)CC1 ZINC000011952000 556676555 /nfs/dbraw/zinc/67/65/55/556676555.db2.gz AVCFATJYQVKJOG-UHFFFAOYSA-N 1 0 448.615 3.897 10 0 IHAERO COc1ccc(NC=c2sc3[s+]cc(-c4ccc(O)c(O)c4)n3c2=O)cc1OC ZINC000048552315 569258324 /nfs/dbraw/zinc/25/83/24/569258324.db2.gz VXPNGVJEKSEPLE-UHFFFAOYSA-O 1 0 429.499 3.830 10 0 IHAERO CC(=O)N1CCN(Cc2ccc3c(c2)C[N@H+](CC[C@H](C)c2ccc(C)o2)CCO3)CC1 ZINC000012128767 519587728 /nfs/dbraw/zinc/58/77/28/519587728.db2.gz BXZQGPXUBKHBQI-IBGZPJMESA-N 1 0 425.573 3.640 10 0 IHAERO Cc1cc(=O)[nH]c(CNC(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)n1 ZINC000012750667 525343511 /nfs/dbraw/zinc/34/35/11/525343511.db2.gz FBTPKCSACCTNSY-UHFFFAOYSA-N 1 0 446.551 3.507 10 0 IHAERO Cc1ccc2[nH]cc(C[N@@H+](C)Cc3c(C(=O)N4CCOCC4)nc4c(C)cccn34)c2c1 ZINC000020204968 556997980 /nfs/dbraw/zinc/99/79/80/556997980.db2.gz SYXCIYSKNHXWLR-UHFFFAOYSA-N 1 0 431.540 3.537 10 0 IHAERO CC[NH+]1CCN(Cc2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4cccc(C)c4)C3)cc2)CC1 ZINC000046044801 557025514 /nfs/dbraw/zinc/02/55/14/557025514.db2.gz VSBLMHIVOBHFGI-XMMPIXPASA-N 1 0 448.611 3.623 10 0 IHAERO O=C(c1ccc(N2CCC([N@@H+]3CC[C@H](c4ccc(F)cc4)C3)CC2)cc1)N1CCOCC1 ZINC000299757402 568755383 /nfs/dbraw/zinc/75/53/83/568755383.db2.gz JDVDTJMNZJQQOH-QFIPXVFZSA-N 1 0 437.559 3.756 10 0 IHAERO O=C(NCC[N@@H+]1CCc2ccccc2C1)c1ccc2c(c1)CC(=O)N2Cc1ccccc1 ZINC000096386246 569398450 /nfs/dbraw/zinc/39/84/50/569398450.db2.gz PQPOKPUIGVWNGK-UHFFFAOYSA-N 1 0 425.532 3.564 10 0 IHAERO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)Cc2noc3ccccc32)CC1 ZINC000006781731 132278887 /nfs/dbraw/zinc/27/88/87/132278887.db2.gz ZUGAQXCNNWDZIZ-UHFFFAOYSA-N 1 0 426.948 3.661 10 0 IHAERO CCOC(=O)c1c(NC(=O)[C@H](NCC[NH+](C)C)c2ccccc2)sc2c1CCCC2 ZINC000022038361 521410399 /nfs/dbraw/zinc/41/03/99/521410399.db2.gz DJFIQLKIRFLHOF-HXUWFJFHSA-N 1 0 429.586 3.635 10 0 IHAERO CCOC(=O)c1c(NC(=O)[C@@H](NCC[NH+](C)C)c2ccccc2)sc2c1CCCC2 ZINC000022038364 521410671 /nfs/dbraw/zinc/41/06/71/521410671.db2.gz DJFIQLKIRFLHOF-FQEVSTJZSA-N 1 0 429.586 3.635 10 0 IHAERO COc1cc2c(cc1OC)C[N@@H+]([C@H]1CCCN(C(=O)c3cn(C)c4ccccc34)C1)CC2 ZINC000012297864 523033435 /nfs/dbraw/zinc/03/34/35/523033435.db2.gz LJRBNTJUJPJLKG-FQEVSTJZSA-N 1 0 433.552 3.858 10 0 IHAERO COc1ccc(C(=O)N2CCCC2)c(OC2CC[NH+](C[C@H]3CCOC(C)(C)C3)CC2)c1 ZINC000012754954 523628865 /nfs/dbraw/zinc/62/88/65/523628865.db2.gz PEYULMFAMKVWQP-IBGZPJMESA-N 1 0 430.589 3.980 10 0 IHAERO C[NH+]1CCN(CCC(=O)N2CCc3c4ccccc4[nH]c3[C@@H]2c2ccccc2Cl)CC1 ZINC000020600445 523894417 /nfs/dbraw/zinc/89/44/17/523894417.db2.gz WKXHOMYEEQOYFN-VWLOTQADSA-N 1 0 436.987 3.933 10 0 IHAERO C[N@@H+]1CCC[C@H]1CCNC(=O)c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1ccccc1 ZINC000034921913 555932342 /nfs/dbraw/zinc/93/23/42/555932342.db2.gz PPFMNWISMORWTE-IBGZPJMESA-N 1 0 445.523 3.830 10 0 IHAERO COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CC[N@@H+](Cc1ccc(C)c(C)c1)CC2 ZINC000020598439 557126895 /nfs/dbraw/zinc/12/68/95/557126895.db2.gz YWIHBJJYPBAPQE-LJQANCHMSA-N 1 0 449.551 3.616 10 0 IHAERO C[NH+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NC[C@H]1COc2ccccc2O1 ZINC000014993343 557838490 /nfs/dbraw/zinc/83/84/90/557838490.db2.gz JPMVTIKFIIUXHA-QFIPXVFZSA-N 1 0 432.520 3.750 10 0 IHAERO O=C1CC[C@@H]2C[N@H+](Cc3cccc4ncccc34)CC[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000299801800 568758182 /nfs/dbraw/zinc/75/81/82/568758182.db2.gz YDBCQAADPDLRLE-OFNKIYASSA-N 1 0 429.520 3.977 10 0 IHAERO CC(C)[NH+](C[C@@H](O)COc1cccc2[nH]ccc21)C[C@@H](O)COc1cccc2[nH]ccc21 ZINC000065743331 568794639 /nfs/dbraw/zinc/79/46/39/568794639.db2.gz BLCDDLOHQZZMHH-RTBURBONSA-N 1 0 437.540 3.539 10 0 in-vitro IHAERO CCN(CC)C(=O)COc1ccc(NC(=O)[C@@]2([NH+](C)C)CCc3ccccc32)cc1Cl ZINC000170620898 569147842 /nfs/dbraw/zinc/14/78/42/569147842.db2.gz WXCXOMABGAXGBP-XMMPIXPASA-N 1 0 443.975 3.929 10 0 IHAERO Cc1ccc(C[NH+]2CCC(CNC(=O)c3ccc4c(c3)NC(=O)[C@@H]3CCCCN43)CC2)cc1 ZINC000009528776 132320529 /nfs/dbraw/zinc/32/05/29/132320529.db2.gz ZXTDKVQNVIXQBQ-VWLOTQADSA-N 1 0 446.595 3.948 10 0 IHAERO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1c[nH]c3ccccc13)CC2 ZINC000014752932 521524633 /nfs/dbraw/zinc/52/46/33/521524633.db2.gz YEFOPNIZVPGHKR-UHFFFAOYSA-N 1 0 442.563 3.954 10 0 IHAERO CN(Cc1ccccc1C[NH+]1CCCC1)C(=O)[C@H]1CCC(=O)N(CCc2ccccc2)C1 ZINC000012455432 523360171 /nfs/dbraw/zinc/36/01/71/523360171.db2.gz GHHXEXPYLPXTEB-VWLOTQADSA-N 1 0 433.596 3.722 10 0 IHAERO O=C(NCc1ccncc1)c1nnc(-c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)o1 ZINC000021366839 526795556 /nfs/dbraw/zinc/79/55/56/526795556.db2.gz KZJWLJVKLBUFRH-UHFFFAOYSA-N 1 0 425.492 3.620 10 0 IHAERO Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(C[C@H]2CCC[N@@H+](C)C2)n1 ZINC000012122834 527000365 /nfs/dbraw/zinc/00/03/65/527000365.db2.gz HVBXGEWLOVAXRL-INIZCTEOSA-N 1 0 425.558 3.998 10 0 IHAERO C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@]4(O)[C@H](C[C@@H]5[C@@H]4C[C@H](O)[C@@H]4C[C@H](O)CC[C@]54C)[C@@H]3C[N@@H+]2C1 ZINC000242575052 557848006 /nfs/dbraw/zinc/84/80/06/557848006.db2.gz NQGYOUYEGZOZBN-DKELPQMZSA-N 1 0 431.661 3.678 10 0 IHAERO CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cc3)nc2n(C2CCCC2)c1=O ZINC000013641560 132225407 /nfs/dbraw/zinc/22/54/07/132225407.db2.gz QJWIKMKAGFNAJH-UHFFFAOYSA-N 1 0 446.555 3.571 10 0 IHAERO O=C1N(C2Cc3ccccc3C2)C[C@@H]2C[C@@H](c3cccn3-c3nccs3)[N@@H+]3CCC[C@@]123 ZINC000012588399 527036732 /nfs/dbraw/zinc/03/67/32/527036732.db2.gz FBHKYZVSUMFQLQ-JTJYXVOQSA-N 1 0 430.577 3.839 10 0 IHAERO COc1cc(NC(=O)C2(N(C=O)C[C@H]3CCC[N@@H+]4CCCC[C@@H]34)CCCC2)cc(OC)c1 ZINC000033435682 556564290 /nfs/dbraw/zinc/56/42/90/556564290.db2.gz MGSWHVFPRFGUNA-XXBNENTESA-N 1 0 443.588 3.678 10 0 IHAERO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(C(C)=O)cc2)cc1OC ZINC000028384089 563054150 /nfs/dbraw/zinc/05/41/50/563054150.db2.gz DARULOSHWFYGMX-UHFFFAOYSA-N 1 0 426.517 3.613 10 0 IHAERO CNC(=O)Cn1c2ccccc2n(C2CC[NH+]([C@@H]3Cc4cccc5cccc3c45)CC2)c1=O ZINC000084741563 563179178 /nfs/dbraw/zinc/17/91/78/563179178.db2.gz PJANMOWVUZBDQF-XMMPIXPASA-N 1 0 440.547 3.637 10 0 IHAERO COc1ccc2c3c1O[C@@H]1[C@]34CC[NH2+][C@H](C2)[C@]42CC[C@@]1(OC)[C@@H]([C@@](C)(O)C(C)(C)C)C2 ZINC000065743388 569296912 /nfs/dbraw/zinc/29/69/12/569296912.db2.gz GUFHEIAUPRGDNQ-XMZWQSGDSA-N 1 0 427.585 3.594 10 0 in-vitro IHAERO COCCC[N@@H+](Cc1cccn1Cc1cccc(OC)c1)C[C@H](O)COc1ccccc1 ZINC000035840863 523264376 /nfs/dbraw/zinc/26/43/76/523264376.db2.gz OFIRBZXQOVHGNI-DEOSSOPVSA-N 1 0 438.568 3.823 10 0 IHAERO COC(=O)Cn1cc(C[N@@H+]2CCC[C@H](Nc3ccc(OC)c(OC)c3)C2)c2ccccc21 ZINC000012319754 523395026 /nfs/dbraw/zinc/39/50/26/523395026.db2.gz IQGSHNGSXVBJHV-FQEVSTJZSA-N 1 0 437.540 3.908 10 0 IHAERO Cn1c2ccc([C@H](O)COc3ccc(C[NH2+]CCC4=CCCCC4)cc3)cc2n(C)c1=O ZINC000013723908 556291901 /nfs/dbraw/zinc/29/19/01/556291901.db2.gz XXMMPSRYSKUOIV-RUZDIDTESA-N 1 0 435.568 3.970 10 0 IHAERO CC[NH+]1CCN(Cc2ccc(NC(=O)[C@H]3CCCN(C(=O)c4cccc(C)c4)C3)cc2)CC1 ZINC000046044805 557025473 /nfs/dbraw/zinc/02/54/73/557025473.db2.gz VSBLMHIVOBHFGI-DEOSSOPVSA-N 1 0 448.611 3.623 10 0 IHAERO C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@]4(O)[C@H](C[C@@H]5[C@@H]4C[C@H](O)[C@@H]4C[C@H](O)CC[C@]54C)[C@H]3C[N@@H+]2C1 ZINC000242575055 557847990 /nfs/dbraw/zinc/84/79/90/557847990.db2.gz NQGYOUYEGZOZBN-WPMCEVKCSA-N 1 0 431.661 3.678 10 0 IHAERO O=C(NCc1ccccn1)[C@H]1CCC[N@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000002960503 562931291 /nfs/dbraw/zinc/93/12/91/562931291.db2.gz PUTSMOPOQMAYBU-NRFANRHFSA-N 1 0 440.551 3.586 10 0 IHAERO Cc1c(CCOC(=O)CC2C3CC4CC(C3)CC2C4)sc[n+]1Cc1cnc(C)nc1N ZINC000013302089 562985670 /nfs/dbraw/zinc/98/56/70/562985670.db2.gz MQISBZBPJSWDOS-UHFFFAOYSA-N 1 0 441.621 3.621 10 0 IHAERO CC[NH+](CC)CCC[C@@H](C)NC(=O)c1coc(CN2C(=O)CSc3ccccc32)n1 ZINC000035829258 520628768 /nfs/dbraw/zinc/62/87/68/520628768.db2.gz WJHASUGTXXUMOG-MRXNPFEDSA-N 1 0 430.574 3.554 10 0 IHAERO COC(=O)c1sc2nc(C[N@H+](C)C(C)C)ccc2c1NC(=O)COc1ccccc1 ZINC000012243714 522430593 /nfs/dbraw/zinc/43/05/93/522430593.db2.gz RFXIWQAFRQKKLP-UHFFFAOYSA-N 1 0 427.526 3.941 10 0 IHAERO O=C(Nc1ccc(-c2cc[nH]n2)cc1)[C@H]1CCC[N@H+](Cc2cc(=O)c3ccccc3[nH]2)C1 ZINC000020598909 527138334 /nfs/dbraw/zinc/13/83/34/527138334.db2.gz ZLRHDXVJDHENEG-SFHVURJKSA-N 1 0 427.508 3.769 10 0 IHAERO COCCC[N@@H+](Cc1cccn1Cc1ccccc1F)C[C@@H](O)COc1ccccc1 ZINC000004513698 556386438 /nfs/dbraw/zinc/38/64/38/556386438.db2.gz OZHBWGOUFPSUKA-HSZRJFAPSA-N 1 0 426.532 3.954 10 0 IHAERO COCC[N@@H+]1CCCN(C(=O)Cc2c(C)nn(-c3ccc(Cl)cc3Cl)c2C)CC1 ZINC000072273646 556452035 /nfs/dbraw/zinc/45/20/35/556452035.db2.gz XOAQJHVCOBTNTB-UHFFFAOYSA-N 1 0 439.387 3.519 10 0 IHAERO CCOC(=O)N1CCC([N@@H+]2C[C@@H]3C[C@H]2C(=O)N3c2cc(-c3ccccc3)ccc2OC)CC1 ZINC000014957192 557176422 /nfs/dbraw/zinc/17/64/22/557176422.db2.gz DKXWHLQTKJIDTA-GMAHTHKFSA-N 1 0 449.551 3.773 10 0 IHAERO COc1ccc(CN2C[C@H](OCc3ccccc3F)CN([C@H]3CCSC3)CC2=O)cc1 ZINC000104640244 557456949 /nfs/dbraw/zinc/45/69/49/557456949.db2.gz REZOQRSLJZOJNE-RBBKRZOGSA-N 1 0 444.572 3.569 10 0 IHAERO Cc1onc(-c2ccncc2)c1C(=O)NCCC[NH+]1CCN(c2cc(C)ccc2C)CC1 ZINC000035478635 569587714 /nfs/dbraw/zinc/58/77/14/569587714.db2.gz RJXHIIAJBWAQRC-UHFFFAOYSA-N 1 0 433.556 3.604 10 0 IHAERO COc1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)NCc3cccs3)no2)cc1 ZINC000008623763 291370215 /nfs/dbraw/zinc/37/02/15/291370215.db2.gz SKYALIHNGRMXQV-ROUUACIJSA-N 1 0 425.554 3.886 10 0 IHAERO CC(=O)N(CC[NH+](C)C)CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)c(C)c1 ZINC000036049460 519463441 /nfs/dbraw/zinc/46/34/41/519463441.db2.gz UQZZHLASYANHBG-UHFFFAOYSA-N 1 0 433.556 3.505 10 0 IHAERO O=C(NCC[NH+]1CCC(c2ccccc2)CC1)c1cn(Cc2ccc(F)cc2Cl)nn1 ZINC000012836997 526300378 /nfs/dbraw/zinc/30/03/78/526300378.db2.gz GRGKWQDUVQXGIA-UHFFFAOYSA-N 1 0 441.938 3.728 10 0 IHAERO C[N@@H+]1CCC[C@@H]1CCNC(=O)c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1ccccc1 ZINC000034921912 555932321 /nfs/dbraw/zinc/93/23/21/555932321.db2.gz PPFMNWISMORWTE-LJQANCHMSA-N 1 0 445.523 3.830 10 0 IHAERO CCOc1c(Br)cc(C[NH2+]CCCN2CCCC2=O)cc1Br ZINC000013728066 556294234 /nfs/dbraw/zinc/29/42/34/556294234.db2.gz YPYDXPFAGJMXSU-UHFFFAOYSA-N 1 0 434.172 3.712 10 0 IHAERO COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN([C@H]3CCSC3)CC2=O)cc1 ZINC000104640241 557456998 /nfs/dbraw/zinc/45/69/98/557456998.db2.gz REZOQRSLJZOJNE-UNMCSNQZSA-N 1 0 444.572 3.569 10 0 IHAERO C[NH+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NC[C@@H]1COc2ccccc2O1 ZINC000014993341 557838525 /nfs/dbraw/zinc/83/85/25/557838525.db2.gz JPMVTIKFIIUXHA-JOCHJYFZSA-N 1 0 432.520 3.750 10 0 IHAERO CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](C1Cc3ccccc3C1)CC2 ZINC000014532825 519652957 /nfs/dbraw/zinc/65/29/57/519652957.db2.gz VGPJHKVXOHZEST-UHFFFAOYSA-N 1 0 446.595 3.894 10 0 IHAERO COc1ccc(C(=O)NC2CC2)c(OC2CC[NH+](Cc3cc(=O)c4ccccc4[nH]3)CC2)c1 ZINC000012435796 523684023 /nfs/dbraw/zinc/68/40/23/523684023.db2.gz ZUNHHORLWNSEBE-UHFFFAOYSA-N 1 0 447.535 3.885 10 0 IHAERO CC[C@@]1(C2CC[NH+](Cc3sccc3C)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000020451941 523735934 /nfs/dbraw/zinc/73/59/34/523735934.db2.gz MYZAQNOIQRYLOU-QFIPXVFZSA-N 1 0 446.642 3.977 10 0 IHAERO C[NH+]1CCN(CCC(=O)N2CCc3c4ccccc4[nH]c3[C@H]2c2ccccc2Cl)CC1 ZINC000020600446 523895264 /nfs/dbraw/zinc/89/52/64/523895264.db2.gz WKXHOMYEEQOYFN-RUZDIDTESA-N 1 0 436.987 3.933 10 0 IHAERO CCOc1cc(C[NH2+]CCOCCO)cc(Br)c1OCc1ccc(F)cc1 ZINC000010435688 556334650 /nfs/dbraw/zinc/33/46/50/556334650.db2.gz NUFORIRUTHZGMT-UHFFFAOYSA-N 1 0 442.325 3.664 10 0 IHAERO O=C1CC[C@@H]2C[N@@H+](Cc3cn(-c4ccccc4)nc3-c3ccccc3)CC[C@@H]2N1CCCO ZINC000011838893 556363859 /nfs/dbraw/zinc/36/38/59/556363859.db2.gz DCZLQLPFTATLDJ-RDGATRHJSA-N 1 0 444.579 3.735 10 0 IHAERO COc1ccc(/C=C/C[N@@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000011880478 556372495 /nfs/dbraw/zinc/37/24/95/556372495.db2.gz AHEMNZNMKKQXDE-UFVPFTPSSA-N 1 0 434.536 3.950 10 0 IHAERO O=C(c1csc(-c2ccc(N3CCCC3)nc2)n1)N1CCC([NH+]2CCCCC2)CC1 ZINC000065165174 556412924 /nfs/dbraw/zinc/41/29/24/556412924.db2.gz FMANLXXDZHVTTA-UHFFFAOYSA-N 1 0 425.602 3.896 10 0 IHAERO CC(C)N1C(=O)N(CCc2ccccc2)C2(CC[NH+](C3Cc4ccccc4C3)CC2)C1=O ZINC000014535528 556423192 /nfs/dbraw/zinc/42/31/92/556423192.db2.gz XTYUTDWNYFOLHK-UHFFFAOYSA-N 1 0 431.580 3.904 10 0 IHAERO COc1cc(CN2C(=O)CC[C@@H]3C[N@@H+](C/C=C/c4ccco4)CC[C@@H]32)cc(OC)c1OC ZINC000014995752 556477568 /nfs/dbraw/zinc/47/75/68/556477568.db2.gz PTEOULBJSBSHCX-CMVQJDTNSA-N 1 0 440.540 3.832 10 0 IHAERO COc1ccc(-c2nc(C[NH+]3CCC(C(=O)NC4CCCC4)CC3)c(C)o2)cc1OC ZINC000005043064 562943837 /nfs/dbraw/zinc/94/38/37/562943837.db2.gz GSOGEUGLDVAYNR-UHFFFAOYSA-N 1 0 427.545 3.938 10 0 IHAERO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@@H]2CCCC[C@H]2C[NH+](C)C)cc1 ZINC000009090440 562966927 /nfs/dbraw/zinc/96/69/27/562966927.db2.gz FQNQIOSEDCBESQ-SIKLNZKXSA-N 1 0 430.570 3.789 10 0 IHAERO C[NH+](C)C[C@H]1CCn2c3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2C1 ZINC000014948600 563015552 /nfs/dbraw/zinc/01/55/52/563015552.db2.gz KAUXQCPPAWLYAB-INIZCTEOSA-N 1 0 438.531 3.814 10 0 IHAERO COc1cccc(CNC(=O)CC[C@H]2CCCN(c3cc(C)[nH+]c(N4CCCC4)n3)C2)c1 ZINC000013594333 132351391 /nfs/dbraw/zinc/35/13/91/132351391.db2.gz OODPIASNBQPUTF-HXUWFJFHSA-N 1 0 437.588 3.707 10 0 IHAERO CC[NH+](CC)CCN1C(=O)c2cc3occc3n2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021526680 520662302 /nfs/dbraw/zinc/66/23/02/520662302.db2.gz GTKJDYZAZNQMTN-XMMPIXPASA-N 1 0 428.577 3.630 10 0 IHAERO Cc1cc(Br)ccc1-c1ccc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)o1 ZINC000020875935 526160212 /nfs/dbraw/zinc/16/02/12/526160212.db2.gz GORZJPYLUNZVFP-UHFFFAOYSA-N 1 0 449.370 3.997 10 0 IHAERO Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(C[C@@H]2CCC[N@@H+](C)C2)n1 ZINC000012122822 527000157 /nfs/dbraw/zinc/00/01/57/527000157.db2.gz HVBXGEWLOVAXRL-MRXNPFEDSA-N 1 0 425.558 3.998 10 0 IHAERO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@H]2CCCC[C@@H]2C[NH+](C)C)cc1 ZINC000009090439 562966928 /nfs/dbraw/zinc/96/69/28/562966928.db2.gz FQNQIOSEDCBESQ-KNQAVFIVSA-N 1 0 430.570 3.789 10 0 IHAERO CC[NH+](CC)CCN1C(=O)CC[C@@H]2CN(C(=O)c3cc(C4CC4)nc4ccccc43)CC[C@@H]21 ZINC000299772493 568756829 /nfs/dbraw/zinc/75/68/29/568756829.db2.gz ZKMCSYYTYPHNDD-NLFFAJNJSA-N 1 0 448.611 3.907 10 0 IHAERO O=C(COc1ccccc1)Nc1ccc(N2CCC([NH2+]CCc3ccncc3)CC2)cc1 ZINC000011786979 132339716 /nfs/dbraw/zinc/33/97/16/132339716.db2.gz NVHJDWWKRDDGDT-UHFFFAOYSA-N 1 0 430.552 3.900 10 0 IHAERO CC(C)N(Cc1nccn1C)Cc1ccccc1OC[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000012442127 519664430 /nfs/dbraw/zinc/66/44/30/519664430.db2.gz DNAMRRZIEZVGQA-VWLOTQADSA-N 1 0 448.611 3.629 10 0 IHAERO CCc1c(C(=O)N2CCc3c4ccccc4[nH]c3C2)c(=O)cc(C)n1C[C@H]1CCC[N@H+]1CC ZINC000015066704 556492980 /nfs/dbraw/zinc/49/29/80/556492980.db2.gz JMMUJXKKZJFODV-LJQANCHMSA-N 1 0 446.595 3.883 10 0 IHAERO CCc1nc(-c2ccc(C)c(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2)no1 ZINC000035453874 522146811 /nfs/dbraw/zinc/14/68/11/522146811.db2.gz LEAWZUITNGYQPW-UHFFFAOYSA-N 1 0 440.569 3.550 10 0 IHAERO COc1ccccc1C(=O)Nc1ccnn1C1CC[NH+](C2CSCCSC2)CC1 ZINC000012442668 524360833 /nfs/dbraw/zinc/36/08/33/524360833.db2.gz LTGHBRJJPLKJJF-UHFFFAOYSA-N 1 0 432.615 3.630 10 0 IHAERO CCOc1ccc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1Br ZINC000010475410 556335793 /nfs/dbraw/zinc/33/57/93/556335793.db2.gz NOVQCFWBOWLMIT-UHFFFAOYSA-N 1 0 434.363 3.705 10 0 IHAERO O=C(OCc1ccccc1)[C@H]1C[NH+](Cc2cccnc2)C[C@@H]1C(=O)OCc1ccccc1 ZINC000575444894 568884607 /nfs/dbraw/zinc/88/46/07/568884607.db2.gz ZWFLOOQFVICMGV-ZEQRLZLVSA-N 1 0 430.504 3.616 10 0 IHAERO CC[N@H+](CCO)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1ccc(C)s1 ZINC000012132041 569256597 /nfs/dbraw/zinc/25/65/97/569256597.db2.gz BBEZBUPEMMZMJP-UHFFFAOYSA-N 1 0 433.555 3.519 10 0 IHAERO COc1ccccc1C[N@@H+]1CCCN(c2ccc(NC(=O)COc3ccccc3)cn2)CC1 ZINC000034681980 569586746 /nfs/dbraw/zinc/58/67/46/569586746.db2.gz UKDXQYYHKQSIGQ-UHFFFAOYSA-N 1 0 446.551 3.820 10 0 IHAERO CC(C)N(Cc1nccn1C)Cc1ccccc1OC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000012442129 519664354 /nfs/dbraw/zinc/66/43/54/519664354.db2.gz DNAMRRZIEZVGQA-RUZDIDTESA-N 1 0 448.611 3.629 10 0 IHAERO CCOc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCC[N@H+]24)cc1CO ZINC000012711553 521245446 /nfs/dbraw/zinc/24/54/46/521245446.db2.gz HSZWWQNVEAZJJD-MCEYFSPLSA-N 1 0 436.552 3.524 10 0 IHAERO COc1cc(C[NH2+]CCSc2nnnn2C)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874993 522454249 /nfs/dbraw/zinc/45/42/49/522454249.db2.gz ZJUWLKRZPPFQKV-UHFFFAOYSA-N 1 0 433.965 3.641 10 0 IHAERO COCc1cc([C@@H]2C[C@H]3CN(Cc4cccc(OC)c4)C(=O)[C@]34CCC[N@H+]24)ccc1OC ZINC000012373213 522940790 /nfs/dbraw/zinc/94/07/90/522940790.db2.gz CKFRZRLVRXZORF-KJOQGJGQSA-N 1 0 436.552 3.788 10 0 IHAERO Cc1ccc(NC(=O)CN2CC[NH+](C(C)C)CC2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000091362124 525052265 /nfs/dbraw/zinc/05/22/65/525052265.db2.gz WGYFYPNXFDKOED-UHFFFAOYSA-N 1 0 445.571 3.555 10 0 IHAERO COc1cccc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(C)cc1 ZINC000020873975 526016761 /nfs/dbraw/zinc/01/67/61/526016761.db2.gz RNGPBMXLYKEPOK-UHFFFAOYSA-N 1 0 440.565 3.562 10 0 IHAERO O=C(NCC[NH+]1CCCC1)c1cc(-c2cccnc2)nc2ccc(Br)cc21 ZINC000021934944 526306226 /nfs/dbraw/zinc/30/62/26/526306226.db2.gz VUCOFGMEZKKPMF-UHFFFAOYSA-N 1 0 425.330 3.885 10 0 IHAERO Cc1nnc(-c2ccc3ccn(CC(=O)NC4CC[NH+](Cc5ccccc5)CC4)c3c2)o1 ZINC000035462057 526317265 /nfs/dbraw/zinc/31/72/65/526317265.db2.gz AXTURICEAFQIIJ-UHFFFAOYSA-N 1 0 429.524 3.781 10 0 IHAERO C[NH+](C)C[C@H](NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccccc1 ZINC000008746001 556209462 /nfs/dbraw/zinc/20/94/62/556209462.db2.gz YPOMHZFLHMIFCD-KRWDZBQOSA-N 1 0 438.578 3.606 10 0 IHAERO C[C@H](NC(=O)C1CC1)c1nnc2n1CC[N@@H+](Cc1ccc(OCc3ccccc3)cc1)CC2 ZINC000011981544 556678575 /nfs/dbraw/zinc/67/85/75/556678575.db2.gz SLWNOHBTQQILME-IBGZPJMESA-N 1 0 445.567 3.503 10 0 IHAERO CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccccc2CN1 ZINC000013523913 562991577 /nfs/dbraw/zinc/99/15/77/562991577.db2.gz FIUSEJZZMQXDRM-NGURIHQZSA-N 1 0 449.639 3.847 10 0 IHAERO CC[NH+]1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000015679737 568805724 /nfs/dbraw/zinc/80/57/24/568805724.db2.gz IUFGXTHFEWIBHO-UHFFFAOYSA-N 1 0 439.512 3.705 10 0 IHAERO CC(C)(O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036310231 569587956 /nfs/dbraw/zinc/58/79/56/569587956.db2.gz VPORKVFWPDPJII-NRFANRHFSA-N 1 0 428.598 3.736 10 0 IHAERO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc(-c3cccs3)on2)CC1 ZINC000021707536 521697760 /nfs/dbraw/zinc/69/77/60/521697760.db2.gz DFHXVRICBSZUEE-UHFFFAOYSA-N 1 0 440.525 3.584 10 0 IHAERO COc1ccc(C(=O)N2CCCC2)c(OC2CC[NH+](C[C@@H]3CCOC(C)(C)C3)CC2)c1 ZINC000012754949 523628086 /nfs/dbraw/zinc/62/80/86/523628086.db2.gz PEYULMFAMKVWQP-LJQANCHMSA-N 1 0 430.589 3.980 10 0 IHAERO COc1ccc([C@@H](CC(=O)NCCC[NH+]2CCN(c3ccccc3)CC2)n2cccc2)cc1 ZINC000020997642 525169467 /nfs/dbraw/zinc/16/94/67/525169467.db2.gz COYOBHNLLHTGPO-AREMUKBSSA-N 1 0 446.595 3.805 10 0 IHAERO CCOc1cccc(C[NH2+]CCSc2nnnn2C)c1OCc1ccc(Cl)cc1 ZINC000013730187 556295064 /nfs/dbraw/zinc/29/50/64/556295064.db2.gz XGPFQZXMHMFMQA-UHFFFAOYSA-N 1 0 433.965 3.723 10 0 IHAERO COc1cc(Cl)cc(C[NH2+]CCCSc2nnnn2C)c1OCc1ccccc1 ZINC000010475438 556335780 /nfs/dbraw/zinc/33/57/80/556335780.db2.gz MIJGMFZNLKWODF-UHFFFAOYSA-N 1 0 433.965 3.723 10 0 IHAERO CCC(=O)N[C@@H](c1nnc2n1CC[N@@H+](Cc1c(OC)ccc3ccccc31)CC2)C(C)C ZINC000014889194 556456181 /nfs/dbraw/zinc/45/61/81/556456181.db2.gz FDEAUEXRIUECSC-XMMPIXPASA-N 1 0 435.572 3.722 10 0 IHAERO Brc1ccc(-c2ccc(C[NH2+]CCN3CCOCC3)o2)c(Br)c1 ZINC000022937221 557053306 /nfs/dbraw/zinc/05/33/06/557053306.db2.gz ZAPLIWABDGJRCY-UHFFFAOYSA-N 1 0 444.167 3.893 10 0 IHAERO COc1ccc2c(c1)c(CC(=O)OCC[NH+](C)C)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000022205313 563025460 /nfs/dbraw/zinc/02/54/60/563025460.db2.gz VWGWPHLHPFNKDD-UHFFFAOYSA-N 1 0 428.916 3.948 10 0 IHAERO CC(C)[N@H+](C[C@@H](O)COc1cccc2[nH]ccc21)C[C@H](O)COc1cccc2[nH]ccc21 ZINC000065743330 568794525 /nfs/dbraw/zinc/79/45/25/568794525.db2.gz BLCDDLOHQZZMHH-KDURUIRLSA-N 1 0 437.540 3.539 10 0 in-vitro IHAERO COc1ccc2c(c1Oc1ccccc1)[C@]13CC[N@@H+](C)[C@H](C2)[C@]1(O)CCC1(C3)OCCO1 ZINC000065742919 568794647 /nfs/dbraw/zinc/79/46/47/568794647.db2.gz OXNBTXGUEQFEQC-YMVVMYQSSA-N 1 0 437.536 3.644 10 0 in-vitro IHAERO CC[C@@]12CCCN3CCc4c5ccc(Br)cc5n(c4[C@H]31)[C@](O)(C(=O)OC)C2 ZINC000230164842 569439758 /nfs/dbraw/zinc/43/97/58/569439758.db2.gz WYIJGAVIVKPUGJ-SESVDKBCSA-N 1 0 433.346 3.715 10 0 IHAERO CC(C)(O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1 ZINC000036310233 569587951 /nfs/dbraw/zinc/58/79/51/569587951.db2.gz VPORKVFWPDPJII-OAQYLSRUSA-N 1 0 428.598 3.736 10 0 IHAERO CC[NH+](CC)CCC[C@H](C)NC(=O)c1coc(CN2C(=O)CSc3ccccc32)n1 ZINC000035829259 520635733 /nfs/dbraw/zinc/63/57/33/520635733.db2.gz WJHASUGTXXUMOG-INIZCTEOSA-N 1 0 430.574 3.554 10 0 IHAERO CC[NH+](CC)CCN1C(=O)c2cc3occc3n2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021526678 520663814 /nfs/dbraw/zinc/66/38/14/520663814.db2.gz GTKJDYZAZNQMTN-DEOSSOPVSA-N 1 0 428.577 3.630 10 0 IHAERO CCCN(C)c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCC[NH+](C)C)o2)n1 ZINC000036038807 521515391 /nfs/dbraw/zinc/51/53/91/521515391.db2.gz KAXPXRFNRYORTB-UHFFFAOYSA-N 1 0 445.511 3.518 10 0 IHAERO COc1cc(C[NH2+]CCN2CCOCC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873874 522449798 /nfs/dbraw/zinc/44/97/98/522449798.db2.gz MRXVWXRLFWYUEM-UHFFFAOYSA-N 1 0 449.389 3.767 10 0 IHAERO COc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1Br ZINC000020927730 524070305 /nfs/dbraw/zinc/07/03/05/524070305.db2.gz JIEKEIADMHVMQH-UHFFFAOYSA-N 1 0 434.363 3.705 10 0 IHAERO Cc1ccc(C[NH2+]Cc2cccn2-c2nnc(N3CCN(c4ccccc4)CC3)s2)o1 ZINC000020942762 524585179 /nfs/dbraw/zinc/58/51/79/524585179.db2.gz VHORNFMHHHBMST-UHFFFAOYSA-N 1 0 434.569 3.847 10 0 IHAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]CCSc2nnnn2C)cc1 ZINC000020874599 524629533 /nfs/dbraw/zinc/62/95/33/524629533.db2.gz AHJHZHAZRMTKEB-UHFFFAOYSA-N 1 0 448.390 3.742 10 0 IHAERO COc1ccc([C@H](CC(=O)NCCC[NH+]2CCN(c3ccccc3)CC2)n2cccc2)cc1 ZINC000020997644 525344189 /nfs/dbraw/zinc/34/41/89/525344189.db2.gz COYOBHNLLHTGPO-SANMLTNESA-N 1 0 446.595 3.805 10 0 IHAERO CCOc1c(Br)cc(Br)cc1C[NH2+]CCCN1CCCC1=O ZINC000013727823 556293902 /nfs/dbraw/zinc/29/39/02/556293902.db2.gz RFXJVBXFDQIRGZ-UHFFFAOYSA-N 1 0 434.172 3.712 10 0 IHAERO Cc1ccc(C[NH+]2CCC(CNC(=O)c3ccc4c(c3)NC(=O)[C@H]3CCCCN43)CC2)cc1 ZINC000009528775 132320523 /nfs/dbraw/zinc/32/05/23/132320523.db2.gz ZXTDKVQNVIXQBQ-RUZDIDTESA-N 1 0 446.595 3.948 10 0 IHAERO CC(=O)N1CCN(Cc2ccc3c(c2)C[N@H+](CC[C@@H](C)c2ccc(C)o2)CCO3)CC1 ZINC000012128774 519589456 /nfs/dbraw/zinc/58/94/56/519589456.db2.gz BXZQGPXUBKHBQI-LJQANCHMSA-N 1 0 425.573 3.640 10 0 IHAERO CC[C@@H](C)C[NH+]1CCC([C@@]2(Cc3ccccc3)NC(=O)N(CCc3ccccn3)C2=O)CC1 ZINC000014885163 521989128 /nfs/dbraw/zinc/98/91/28/521989128.db2.gz NWSPIOMSIRSXIV-JIPXPUAJSA-N 1 0 448.611 3.916 10 0 IHAERO COc1ccc(-c2nn(-c3ccccc3C)cc2C[NH2+]CCSc2c[nH]nn2)cc1F ZINC000011663642 556344750 /nfs/dbraw/zinc/34/47/50/556344750.db2.gz QTMZQHNSXVDBJA-UHFFFAOYSA-N 1 0 438.532 3.995 10 0 IHAERO COc1cc(C[N@@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(F)cc3)C2)cc(OC)c1OC ZINC000011881467 556373129 /nfs/dbraw/zinc/37/31/29/556373129.db2.gz GNCATEOGQOVTLZ-CTNGQTDRSA-N 1 0 442.531 3.865 10 0 IHAERO CC(C)C[C@H](NC(=O)[C@@H]([NH2+][C@H](CO)c1ccccc1)C(C)C)C(=O)Nc1ccccc1 ZINC000071788325 556888322 /nfs/dbraw/zinc/88/83/22/556888322.db2.gz ZQVWSJFZTHUZSC-ZRBLBEILSA-N 1 0 425.573 3.504 10 0 IHAERO CN(c1nc2ccccc2s1)C1CC[NH+](C[C@H](O)COc2ccc(F)c(F)c2)CC1 ZINC000000537944 562918112 /nfs/dbraw/zinc/91/81/12/562918112.db2.gz OZFSWVOEXHGDES-INIZCTEOSA-N 1 0 433.524 3.915 10 0 in-man IHAERO O=C(NCc1ccccn1)[C@@H]1CCC[N@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000002960495 562931171 /nfs/dbraw/zinc/93/11/71/562931171.db2.gz PUTSMOPOQMAYBU-OAQYLSRUSA-N 1 0 440.551 3.586 10 0 IHAERO C[C@@H]1CCC[N@@H+]1CCc1ccc(-c2ccc(S(=O)(=O)NC3CCOCC3)cc2)cc1 ZINC000043071866 563118176 /nfs/dbraw/zinc/11/81/76/563118176.db2.gz RRAGUTZCGCIMCD-LJQANCHMSA-N 1 0 428.598 3.838 10 0 IHAERO COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)C[NH2+]CC4)c2)cc1OC ZINC000045390920 563134085 /nfs/dbraw/zinc/13/40/85/563134085.db2.gz AOTJVGQNGQYEAY-UHFFFAOYSA-N 1 0 445.519 3.532 10 0 IHAERO CC(C)C[C@H](NC(=O)[C@@H]([NH2+]C[C@@H](O)c1ccccc1)C(C)C)C(=O)Nc1ccccc1 ZINC000008076558 569289451 /nfs/dbraw/zinc/28/94/51/569289451.db2.gz CYRBHDQMONWQFX-ZRBLBEILSA-N 1 0 425.573 3.504 10 0 IHAERO Cc1nc2c(C(=O)NCC[N@@H+](C)Cc3ccccc3)cnn2c(C)c1Cc1ccccc1 ZINC000003041042 569438439 /nfs/dbraw/zinc/43/84/39/569438439.db2.gz WITNZEKHNVWZGG-UHFFFAOYSA-N 1 0 427.552 3.799 10 0 IHAERO O=C(NCC[NH+]1CCCC1)[C@H]1CS[C@@H](C2CCCCC2)N1C(=O)c1cccc(F)c1 ZINC000040354930 569499675 /nfs/dbraw/zinc/49/96/75/569499675.db2.gz CRFQTYGLDUJCEB-OFNKIYASSA-N 1 0 433.593 3.502 10 0 IHAERO CC[NH+]1CCN(c2cc(C(C)C)nc(SCc3ccc(C(=O)NC4CC4)cc3)n2)CC1 ZINC000036049752 521696484 /nfs/dbraw/zinc/69/64/84/521696484.db2.gz LPVAYUHNMAAGSO-UHFFFAOYSA-N 1 0 439.629 3.926 10 0 IHAERO CCOc1cccc(C[NH2+]CCCSc2nnnn2C)c1OCc1ccccc1F ZINC000013730031 556295055 /nfs/dbraw/zinc/29/50/55/556295055.db2.gz LSLOQXQWTIYMPG-UHFFFAOYSA-N 1 0 431.537 3.599 10 0 IHAERO COc1cc(C[N@@H+]2CC[C@H]3[C@H](CCC(=O)N3CCc3cccc(F)c3)C2)cc(OC)c1 ZINC000011868305 556368466 /nfs/dbraw/zinc/36/84/66/556368466.db2.gz VXILMPGNRWSGBK-YKSBVNFPSA-N 1 0 426.532 3.899 10 0 IHAERO O=C(c1ccc(N2CCC([N@@H+]3CC[C@@H](c4ccc(F)cc4)C3)CC2)cc1)N1CCOCC1 ZINC000299757401 568755471 /nfs/dbraw/zinc/75/54/71/568755471.db2.gz JDVDTJMNZJQQOH-JOCHJYFZSA-N 1 0 437.559 3.756 10 0 IHAERO C[C@@H](c1ccon1)[N@H+](C)C1CCN(c2ccc(CC(=O)NCc3ccccn3)cc2)CC1 ZINC000011786045 132339751 /nfs/dbraw/zinc/33/97/51/132339751.db2.gz PUPXFDFDHFWWDD-IBGZPJMESA-N 1 0 433.556 3.590 10 0 IHAERO CCc1ccc(C(=O)N2CCC([NH+]3CCC(C(=O)NCCc4ccccc4)CC3)CC2)cc1 ZINC000034912286 555934136 /nfs/dbraw/zinc/93/41/36/555934136.db2.gz GPDPXSOFVSFVNY-UHFFFAOYSA-N 1 0 447.623 3.925 10 0 IHAERO COc1cc(NC(=O)C2(N(C=O)C[C@@H]3CCC[N@@H+]4CCCC[C@@H]34)CCCC2)cc(OC)c1 ZINC000033435681 556564375 /nfs/dbraw/zinc/56/43/75/556564375.db2.gz MGSWHVFPRFGUNA-CVDCTZTESA-N 1 0 443.588 3.678 10 0 IHAERO C[N@H+](CCCNC(=O)[C@@H]1CCCN(c2ccnc(-c3ccccc3)n2)C1)Cc1ccccc1 ZINC000064929143 568987483 /nfs/dbraw/zinc/98/74/83/568987483.db2.gz GKEQVHRTWLTCEW-XMMPIXPASA-N 1 0 443.595 3.998 10 0 IHAERO COCCNC(=O)c1ccc(OC)cc1OC1CC[NH+](Cc2ccc3ccccc3n2)CC1 ZINC000012307821 523926640 /nfs/dbraw/zinc/92/66/40/523926640.db2.gz PPUKLLKMYBHPST-UHFFFAOYSA-N 1 0 449.551 3.663 10 0 IHAERO O=C(NCC[N@H+](CCc1ccccc1)Cc1ccco1)c1ccc2c(c1)nc1n2CCOC1 ZINC000021649535 526295697 /nfs/dbraw/zinc/29/56/97/526295697.db2.gz GLAMAZZRRDGTAA-UHFFFAOYSA-N 1 0 444.535 3.634 10 0 IHAERO O=C(CN1C(=O)CSc2ccccc21)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020684951 526711594 /nfs/dbraw/zinc/71/15/94/526711594.db2.gz IAQNHMDKEBHHNN-UHFFFAOYSA-N 1 0 437.609 3.586 10 0 IHAERO O=C(NCc1ccccn1)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035869955 526764000 /nfs/dbraw/zinc/76/40/00/526764000.db2.gz HCJTURAXIVHSFD-ILBGXUMGSA-N 1 0 446.982 3.915 10 0 IHAERO Cc1oc2ccn(Cc3cccc(F)c3)c(=O)c2c1C(=O)NCC[N@H+]1CCCC[C@H]1C ZINC000096396526 557805884 /nfs/dbraw/zinc/80/58/84/557805884.db2.gz QZQMCRUXOODKQL-MRXNPFEDSA-N 1 0 425.504 3.695 10 0 IHAERO CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NCC[NH+]2CCCC2)[C@H]1c1cccs1 ZINC000006875876 569095228 /nfs/dbraw/zinc/09/52/28/569095228.db2.gz PUVKMOAVPRCVOU-FCHUYYIVSA-N 1 0 425.598 3.897 10 0 IHAERO O=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)NCC[NH+]1CCCC1 ZINC000020181200 569355287 /nfs/dbraw/zinc/35/52/87/569355287.db2.gz SYGQRUSZVFVQLV-QNGOZBTKSA-N 1 0 425.529 3.518 10 0 IHAERO C[N@H+](CCNC(=O)c1ccc(CN2C(=O)CSc3ncccc32)cc1)C1CCCCC1 ZINC000020934606 522861067 /nfs/dbraw/zinc/86/10/67/522861067.db2.gz FUJXEOPIFPQIJL-UHFFFAOYSA-N 1 0 438.597 3.715 10 0 IHAERO CN(Cc1ccccc1C[NH+]1CCCC1)C(=O)[C@@H]1CCC(=O)N(CCc2ccccc2)C1 ZINC000012455430 523360623 /nfs/dbraw/zinc/36/06/23/523360623.db2.gz GHHXEXPYLPXTEB-RUZDIDTESA-N 1 0 433.596 3.722 10 0 IHAERO [NH3+]C1CCN(Cc2nnn(-c3ccc(Cl)c(C(F)(F)F)c3)c2-c2ccncc2)CC1 ZINC000057345561 527143686 /nfs/dbraw/zinc/14/36/86/527143686.db2.gz ZRNKKRXRPKBWRW-UHFFFAOYSA-N 1 0 436.869 3.925 10 0 IHAERO [NH3+][C@H]1CCCN(Cc2nnn(-c3ccc(Cl)c(C(F)(F)F)c3)c2-c2ccncc2)C1 ZINC000057345566 527400542 /nfs/dbraw/zinc/40/05/42/527400542.db2.gz XTRHDTMVKFCZOF-AWEZNQCLSA-N 1 0 436.869 3.925 10 0 IHAERO CCC(=O)N[C@H](c1nnc2n1CC[N@@H+](Cc1c(OC)ccc3ccccc31)CC2)C(C)C ZINC000014889192 556456189 /nfs/dbraw/zinc/45/61/89/556456189.db2.gz FDEAUEXRIUECSC-DEOSSOPVSA-N 1 0 435.572 3.722 10 0 IHAERO C[C@@H](NC(=O)C1CC1)c1nnc2n1CC[N@@H+](Cc1ccc(OCc3ccccc3)cc1)CC2 ZINC000011981541 556678568 /nfs/dbraw/zinc/67/85/68/556678568.db2.gz SLWNOHBTQQILME-LJQANCHMSA-N 1 0 445.567 3.503 10 0 IHAERO CCOC(=O)c1c(C)n(C[C@@H](O)C[NH+](CC)CC)c2cc(Br)c(OC)cc21 ZINC000013152597 562985479 /nfs/dbraw/zinc/98/54/79/562985479.db2.gz SZONAEBOLOFIQZ-AWEZNQCLSA-N 1 0 441.366 3.600 10 0 IHAERO Nc1c2c(nn1-c1cccc(F)c1)nc(NCC[NH+]1CCCC1)nc2-c1cccc(F)c1 ZINC000037359771 569181460 /nfs/dbraw/zinc/18/14/60/569181460.db2.gz LYLBWYAXAVVVSU-UHFFFAOYSA-N 1 0 435.482 3.851 10 0 IHAERO Cc1ccsc1C(=O)N1CCC(Oc2cccc(CN3CCC[N@@H+](C)CC3)c2)CC1 ZINC000020255217 569358394 /nfs/dbraw/zinc/35/83/94/569358394.db2.gz QHXVVPRPAQLILQ-UHFFFAOYSA-N 1 0 427.614 3.878 10 0 IHAERO CC(C)CNC(=O)c1cnc(-c2ccccc2)nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000036001281 519742489 /nfs/dbraw/zinc/74/24/89/519742489.db2.gz SJBXNYDPHDRCRO-UHFFFAOYSA-N 1 0 429.568 3.852 10 0 IHAERO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CCCN(C(=O)c3cn(C)c4ccccc34)C1)CC2 ZINC000012297863 523031786 /nfs/dbraw/zinc/03/17/86/523031786.db2.gz LJRBNTJUJPJLKG-HXUWFJFHSA-N 1 0 433.552 3.858 10 0 IHAERO CN1CCN(C(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1 ZINC000021652957 523867644 /nfs/dbraw/zinc/86/76/44/523867644.db2.gz ANKUKDPMIFZJNC-UHFFFAOYSA-N 1 0 448.586 3.815 10 0 IHAERO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)c1cccc2c1NCC2 ZINC000012356413 527651597 /nfs/dbraw/zinc/65/15/97/527651597.db2.gz VIHHTBYBRANJQC-UHFFFAOYSA-N 1 0 435.597 3.597 10 0 IHAERO COc1cc(C[NH2+]CCOCCO)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000010435651 556334614 /nfs/dbraw/zinc/33/46/14/556334614.db2.gz IDRUXENQIZAVGP-UHFFFAOYSA-N 1 0 444.753 3.789 10 0 IHAERO CC[C@]1(C2CC[NH+](Cc3sccc3C)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000020451943 523606333 /nfs/dbraw/zinc/60/63/33/523606333.db2.gz MYZAQNOIQRYLOU-JOCHJYFZSA-N 1 0 446.642 3.977 10 0 IHAERO CN(C(=O)C[NH+](C)C)[C@@H](Cc1ccccc1)C1CCN(C(=O)CC2=CCCCC2)CC1 ZINC000012279723 524041932 /nfs/dbraw/zinc/04/19/32/524041932.db2.gz VYDLCZDWZKUPJG-DEOSSOPVSA-N 1 0 425.617 3.747 10 0 IHAERO O=C(NCc1ccccn1)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035869954 526763697 /nfs/dbraw/zinc/76/36/97/526763697.db2.gz HCJTURAXIVHSFD-UKILVPOCSA-N 1 0 446.982 3.915 10 0 IHAERO CCOc1cccc(C[NH2+]CCSc2nnnn2C)c1OCc1ccccc1Cl ZINC000013729771 556294761 /nfs/dbraw/zinc/29/47/61/556294761.db2.gz OTEDLBGWBZBSQT-UHFFFAOYSA-N 1 0 433.965 3.723 10 0 IHAERO CCOc1c(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Cl)cc1OC ZINC000010475421 556335995 /nfs/dbraw/zinc/33/59/95/556335995.db2.gz GHFZKTCVSXLRBP-UHFFFAOYSA-N 1 0 433.965 3.995 10 0 IHAERO COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CC[N@@H+](Cc1ccc(C)c(C)c1)CC2 ZINC000020598438 557126948 /nfs/dbraw/zinc/12/69/48/557126948.db2.gz YWIHBJJYPBAPQE-IBGZPJMESA-N 1 0 449.551 3.616 10 0 IHAERO O=C(NCC[NH+]1CCCC1)[C@@H]1CS[C@H](C2CCCCC2)N1C(=O)c1cccc(F)c1 ZINC000040354924 557713396 /nfs/dbraw/zinc/71/33/96/557713396.db2.gz CRFQTYGLDUJCEB-NZQKXSOJSA-N 1 0 433.593 3.502 10 0 IHAERO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@H]2CCCC[C@H]2C[NH+](C)C)cc1 ZINC000009090438 562966942 /nfs/dbraw/zinc/96/69/42/562966942.db2.gz FQNQIOSEDCBESQ-UGKGYDQZSA-N 1 0 430.570 3.789 10 0 IHAERO C[NH+](C)C[C@@H]1CCn2c3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2C1 ZINC000014948597 563015572 /nfs/dbraw/zinc/01/55/72/563015572.db2.gz KAUXQCPPAWLYAB-MRXNPFEDSA-N 1 0 438.531 3.814 10 0 IHAERO CCOc1cc(C[NH2+]CCCSc2nnnn2C)ccc1OCc1ccc(C)cc1 ZINC000020874412 520713366 /nfs/dbraw/zinc/71/33/66/520713366.db2.gz JSDFGDJFLQOXGN-UHFFFAOYSA-N 1 0 427.574 3.768 10 0 IHAERO COC(=O)Cn1cc(C[N@@H+]2CCC[C@@H](Nc3ccc(OC)c(OC)c3)C2)c2ccccc21 ZINC000012319753 523396451 /nfs/dbraw/zinc/39/64/51/523396451.db2.gz IQGSHNGSXVBJHV-HXUWFJFHSA-N 1 0 437.540 3.908 10 0 IHAERO COc1ccc(C[N@@H+]2CCN(Cc3cn(C)nc3-c3ccccc3)C[C@@H]2CCO)c(C)c1C ZINC000022851945 524033214 /nfs/dbraw/zinc/03/32/14/524033214.db2.gz LPYREEJXHRULCJ-VWLOTQADSA-N 1 0 448.611 3.781 10 0 IHAERO O=C(Nc1ccc(-c2cc[nH]n2)cc1)[C@@H]1CCC[N@H+](Cc2cc(=O)c3ccccc3[nH]2)C1 ZINC000020598908 527136287 /nfs/dbraw/zinc/13/62/87/527136287.db2.gz ZLRHDXVJDHENEG-GOSISDBHSA-N 1 0 427.508 3.769 10 0 IHAERO Cn1nnnc1SCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Cl)o1 ZINC000020875658 527659467 /nfs/dbraw/zinc/65/94/67/527659467.db2.gz AJUQTPDKSPMCNQ-UHFFFAOYSA-N 1 0 428.743 3.768 10 0 IHAERO COc1ccc(CC[NH2+]Cc2cccc(Oc3nnnn3-c3ccccc3)c2)cc1OC ZINC000013729537 556294445 /nfs/dbraw/zinc/29/44/45/556294445.db2.gz RTKJFUWVXANTBA-UHFFFAOYSA-N 1 0 431.496 3.804 10 0 IHAERO OCC[NH2+]CCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013732884 556296500 /nfs/dbraw/zinc/29/65/00/556296500.db2.gz SYRFVFUJEULAAF-UHFFFAOYSA-N 1 0 427.770 3.743 10 0 IHAERO COc1ccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2N2CCOCC2)cc1 ZINC000019743748 556888617 /nfs/dbraw/zinc/88/86/17/556888617.db2.gz MWHATJZRYLPKPP-WIOPSUGQSA-N 1 0 437.584 3.637 10 0 IHAERO Cc1oc2ccn(Cc3cccc(F)c3)c(=O)c2c1C(=O)NCC[N@H+]1CCCC[C@@H]1C ZINC000096396525 557805816 /nfs/dbraw/zinc/80/58/16/557805816.db2.gz QZQMCRUXOODKQL-INIZCTEOSA-N 1 0 425.504 3.695 10 0 IHAERO Cc1nn(-c2ccc(F)cc2)c2nc(Cc3ccc(C)cc3)nc(N3CCC[NH2+]CC3)c12 ZINC000035912932 569587762 /nfs/dbraw/zinc/58/77/62/569587762.db2.gz QATRTJVKGKQWAF-UHFFFAOYSA-N 1 0 430.531 3.962 10 0 IHAERO O=C(NCC[NH+]1CCCC1)[C@@H]1CS[C@@H](C2CCCCC2)N1C(=O)c1cccc(F)c1 ZINC000040354928 557713417 /nfs/dbraw/zinc/71/34/17/557713417.db2.gz CRFQTYGLDUJCEB-REWPJTCUSA-N 1 0 433.593 3.502 10 0 IHAERO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)[N@@H+]2CCCF ZINC000003972949 562940233 /nfs/dbraw/zinc/94/02/33/562940233.db2.gz HXWLAJVUJSVENX-HZMVEIRTSA-N 1 0 431.289 3.760 10 0 fda IHAERO CCOC(=O)c1c(C)n(C[C@H](O)C[NH+](CC)CC)c2cc(Br)c(OC)cc21 ZINC000013152598 562985472 /nfs/dbraw/zinc/98/54/72/562985472.db2.gz SZONAEBOLOFIQZ-CQSZACIVSA-N 1 0 441.366 3.600 10 0 IHAERO COc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC)cc3)[N@@H+]2C[C@@H](O)CO)cc1 ZINC000096269936 563196650 /nfs/dbraw/zinc/19/66/50/563196650.db2.gz ZUFHEOXKGIZZGE-TZRRMPRUSA-N 1 0 427.585 3.846 10 0 IHAERO CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)NCC[NH+]2CCCC2)[C@H]1c1cccs1 ZINC000006875871 569095199 /nfs/dbraw/zinc/09/51/99/569095199.db2.gz PUVKMOAVPRCVOU-FGZHOGPDSA-N 1 0 425.598 3.897 10 0 IHAERO C[C@H](c1ccon1)[N@H+](C)C1CCN(c2ccc(CC(=O)NCc3ccccn3)cc2)CC1 ZINC000011786044 132339659 /nfs/dbraw/zinc/33/96/59/132339659.db2.gz PUPXFDFDHFWWDD-LJQANCHMSA-N 1 0 433.556 3.590 10 0 IHAERO COc1cccc(Cn2ncc3ccc(C(=O)NCC[N@@H+]4CCc5ccccc5C4)cc32)c1 ZINC000035560010 526113118 /nfs/dbraw/zinc/11/31/18/526113118.db2.gz PXXSYHGHXOJQIV-UHFFFAOYSA-N 1 0 440.547 3.881 10 0 IHAERO CCc1c(C(=O)N2CCc3c4ccccc4[nH]c3C2)c(=O)cc(C)n1C[C@@H]1CCC[N@H+]1CC ZINC000015066706 556493110 /nfs/dbraw/zinc/49/31/10/556493110.db2.gz JMMUJXKKZJFODV-IBGZPJMESA-N 1 0 446.595 3.883 10 0 IHAERO C[NH+](C)CCNC(=O)Cc1cccc(N(Cc2ccc(F)cc2)C(=O)c2ccccc2)c1 ZINC000037601454 556646444 /nfs/dbraw/zinc/64/64/44/556646444.db2.gz FHAOERDEKKTAJX-UHFFFAOYSA-N 1 0 433.527 3.893 10 0 IHAERO O=C(CN1c2ccccc2Sc2ncccc2C1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000015736048 568817309 /nfs/dbraw/zinc/81/73/09/568817309.db2.gz SKVQDROHRXWFEQ-UHFFFAOYSA-N 1 0 436.581 3.670 10 0 IHAERO O=c1cc(-c2ccccc2)n(-c2ccccc2)n1CCC[NH+]1CCN(c2ccccn2)CC1 ZINC000000538286 132227531 /nfs/dbraw/zinc/22/75/31/132227531.db2.gz NOSNJBQFOSLJCA-UHFFFAOYSA-N 1 0 439.563 3.913 10 0 in-man IHAERO COc1cccc(CNC(=O)CC[C@@H]2CCCN(c3cc(C)[nH+]c(N4CCCC4)n3)C2)c1 ZINC000013594330 132351396 /nfs/dbraw/zinc/35/13/96/132351396.db2.gz OODPIASNBQPUTF-FQEVSTJZSA-N 1 0 437.588 3.707 10 0 IHAERO CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@H]([NH2+]Cc1cc(-c3ccccc3)on1)CC2 ZINC000014750682 523435720 /nfs/dbraw/zinc/43/57/20/523435720.db2.gz CNUJUBPWMHBTDW-GOSISDBHSA-N 1 0 445.523 3.587 10 0 IHAERO C[N@@H+]1CCCC[C@H]1C(=O)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1 ZINC000012591262 523796150 /nfs/dbraw/zinc/79/61/50/523796150.db2.gz ILDGDFHPBRMNMM-IBGZPJMESA-N 1 0 444.967 3.828 10 0 IHAERO CN(C(=O)C[NH+](C)C)[C@H](Cc1ccccc1)C1CCN(C(=O)CC2=CCCCC2)CC1 ZINC000012279724 524041565 /nfs/dbraw/zinc/04/15/65/524041565.db2.gz VYDLCZDWZKUPJG-XMMPIXPASA-N 1 0 425.617 3.747 10 0 IHAERO COc1ccc(NC(=O)C2CC[NH+](C3CCN(C(=O)C4CCCCC4)CC3)CC2)cc1 ZINC000034912146 524471960 /nfs/dbraw/zinc/47/19/60/524471960.db2.gz OVKGNCWZKXYKGY-UHFFFAOYSA-N 1 0 427.589 3.917 10 0 IHAERO Cn1nnnc1SCCC[NH2+]Cc1ccc(OCc2ccccc2)c(Br)c1 ZINC000010475441 556335972 /nfs/dbraw/zinc/33/59/72/556335972.db2.gz AOBZAFZOKWXDJO-UHFFFAOYSA-N 1 0 448.390 3.824 10 0 IHAERO COCCC[N@@H+](Cc1cccn1Cc1ccccc1F)C[C@H](O)COc1ccccc1 ZINC000004513695 556386418 /nfs/dbraw/zinc/38/64/18/556386418.db2.gz OZHBWGOUFPSUKA-QHCPKHFHSA-N 1 0 426.532 3.954 10 0 IHAERO CCN(CC)C(=O)COc1ccc(NC(=O)[C@]2([NH+](C)C)CCc3ccccc32)cc1Cl ZINC000170620897 569147882 /nfs/dbraw/zinc/14/78/82/569147882.db2.gz WXCXOMABGAXGBP-DEOSSOPVSA-N 1 0 443.975 3.929 10 0 IHAERO CC(C)C[C@H](NC(=O)[C@@H]([NH2+]C[C@H](O)c1ccccc1)C(C)C)C(=O)Nc1ccccc1 ZINC000008076554 569289465 /nfs/dbraw/zinc/28/94/65/569289465.db2.gz CYRBHDQMONWQFX-VABKMULXSA-N 1 0 425.573 3.504 10 0 IHAERO COCCC[N@@H+](Cc1cccn1Cc1cccc(OC)c1)C[C@@H](O)COc1ccccc1 ZINC000035840864 523264652 /nfs/dbraw/zinc/26/46/52/523264652.db2.gz OFIRBZXQOVHGNI-XMMPIXPASA-N 1 0 438.568 3.823 10 0 IHAERO C[N@@H+]1CCCC[C@@H]1C(=O)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1 ZINC000012591256 523790236 /nfs/dbraw/zinc/79/02/36/523790236.db2.gz ILDGDFHPBRMNMM-LJQANCHMSA-N 1 0 444.967 3.828 10 0 IHAERO O=C(c1nc2ccccn2c1CN1CCC([N@@H+]2CCc3ccccc3C2)CC1)N1CCCC1 ZINC000012445597 526918547 /nfs/dbraw/zinc/91/85/47/526918547.db2.gz PWPNEYCWBREROX-UHFFFAOYSA-N 1 0 443.595 3.593 10 0 IHAERO NS(=O)(=O)c1ccc(CC[NH2+]Cc2ccc(OCc3ccccc3)c(Cl)c2)cc1 ZINC000020476727 527311910 /nfs/dbraw/zinc/31/19/10/527311910.db2.gz OMEAPQRBBPKDLG-UHFFFAOYSA-N 1 0 430.957 3.899 10 0 IHAERO [NH3+][C@@H]1CCCN(Cc2nnn(-c3ccc(Cl)c(C(F)(F)F)c3)c2-c2ccncc2)C1 ZINC000057345572 527348424 /nfs/dbraw/zinc/34/84/24/527348424.db2.gz XTRHDTMVKFCZOF-CQSZACIVSA-N 1 0 436.869 3.925 10 0 IHAERO CCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2ccccc2C)C[C@@H]1C ZINC000169680023 555686941 /nfs/dbraw/zinc/68/69/41/555686941.db2.gz SVRCEDUZIGLANW-UQBPGWFLSA-N 1 0 439.625 3.863 10 0 IHAERO COc1cc(C[NH2+]CCOCCO)cc(Br)c1OCc1ccccc1Cl ZINC000010435652 556334607 /nfs/dbraw/zinc/33/46/07/556334607.db2.gz OESXNHHDPBGGIF-UHFFFAOYSA-N 1 0 444.753 3.789 10 0 IHAERO Cc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1-n1nnc2cccnc21 ZINC000064925599 568986667 /nfs/dbraw/zinc/98/66/67/568986667.db2.gz IDXVZHGCYWRAQQ-UHFFFAOYSA-N 1 0 426.524 3.518 10 0 IHAERO CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NCC[NH+]2CCCC2)[C@@H]1c1cccs1 ZINC000006875878 569095277 /nfs/dbraw/zinc/09/52/77/569095277.db2.gz PUVKMOAVPRCVOU-VXKWHMMOSA-N 1 0 425.598 3.897 10 0 IHAERO CCCOc1c(Cl)cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1OC ZINC000020931630 520294008 /nfs/dbraw/zinc/29/40/08/520294008.db2.gz NBJLJMDYIAZOIG-UHFFFAOYSA-N 1 0 433.965 3.995 10 0 IHAERO COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2ccc(Cl)cc2)CCO3)CC1 ZINC000012099649 522916093 /nfs/dbraw/zinc/91/60/93/522916093.db2.gz KHVLBRFXIXMWDV-UHFFFAOYSA-N 1 0 442.943 3.760 10 0 IHAERO Cn1c2ccc([C@@H](O)COc3ccc(C[NH2+]CCC4=CCCCC4)cc3)cc2n(C)c1=O ZINC000013723905 556291913 /nfs/dbraw/zinc/29/19/13/556291913.db2.gz XXMMPSRYSKUOIV-VWLOTQADSA-N 1 0 435.568 3.970 10 0 IHAERO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@@H]2CCCC[C@@H]2C[NH+](C)C)cc1 ZINC000009090441 562966915 /nfs/dbraw/zinc/96/69/15/562966915.db2.gz FQNQIOSEDCBESQ-DENIHFKCSA-N 1 0 430.570 3.789 10 0 IHAERO O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC1CC[NH+](Cc2ccc(O)cc2)CC1 ZINC000299805547 568758180 /nfs/dbraw/zinc/75/81/80/568758180.db2.gz UDAAFLQNTWWZOY-UHFFFAOYSA-N 1 0 444.531 3.783 10 0 IHAERO CC(C)[NH+](C[C@H](O)COc1cccc2[nH]ccc21)C[C@H](O)COc1cccc2[nH]ccc21 ZINC000065743329 568794661 /nfs/dbraw/zinc/79/46/61/568794661.db2.gz BLCDDLOHQZZMHH-OALUTQOASA-N 1 0 437.540 3.539 10 0 in-vitro IHAERO C[N@H+](CCCNC(=O)[C@H]1CCCN(c2ccnc(-c3ccccc3)n2)C1)Cc1ccccc1 ZINC000064929144 568987413 /nfs/dbraw/zinc/98/74/13/568987413.db2.gz GKEQVHRTWLTCEW-DEOSSOPVSA-N 1 0 443.595 3.998 10 0 IHAERO CN(Cc1ccccc1)C(=O)C1CC[NH+](C2CCN(C(=O)C3CCCCC3)CC2)CC1 ZINC000034912432 569189744 /nfs/dbraw/zinc/18/97/44/569189744.db2.gz MBEFFHRIEXPJOX-UHFFFAOYSA-N 1 0 425.617 3.928 10 0 IHAERO CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CC[NH+]([C@@H]1CCSC1)CC2 ZINC000014744987 519653333 /nfs/dbraw/zinc/65/33/33/519653333.db2.gz MCKZDUZQEMZFMJ-OAQYLSRUSA-N 1 0 444.645 3.665 10 0 IHAERO COc1ccc(C(=O)N(CC[NH+](C)C)Cc2csc(COc3ccccc3)n2)cc1 ZINC000036031527 523612961 /nfs/dbraw/zinc/61/29/61/523612961.db2.gz GXBYWKAQAFWDNO-UHFFFAOYSA-N 1 0 425.554 3.935 10 0 IHAERO COc1ccc(CN2C[C@@H]3C[C@@H](c4cccn4-c4cccnc4)[N@@H+]4CCC[C@@]34C2=O)cc1 ZINC000012448449 524041155 /nfs/dbraw/zinc/04/11/55/524041155.db2.gz JOMGEZHOFNDBGJ-RJWMVNQGSA-N 1 0 428.536 3.819 10 0 IHAERO Cc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)o1 ZINC000012200655 524441285 /nfs/dbraw/zinc/44/12/85/524441285.db2.gz VZOLBBZQSUFHAJ-FQEVSTJZSA-N 1 0 438.524 3.727 10 0 IHAERO O=C(NCc1ccccn1)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035869956 526763923 /nfs/dbraw/zinc/76/39/23/526763923.db2.gz HCJTURAXIVHSFD-ZCYQVOJMSA-N 1 0 446.982 3.915 10 0 IHAERO OCc1n[nH]nc1-c1ccc2c(c1)[nH]nc2-c1cc2cc(C[NH+]3CCCCC3)ccc2[nH]1 ZINC000014949271 527642255 /nfs/dbraw/zinc/64/22/55/527642255.db2.gz FNWHPLLNMLOZTL-UHFFFAOYSA-N 1 0 427.512 3.975 10 0 in-vivo IHAERO C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@]4(O)[C@H](C[C@@H]5[C@@H]4C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]54C)[C@@H]3C[N@@H+]2C1 ZINC000242575053 557847979 /nfs/dbraw/zinc/84/79/79/557847979.db2.gz NQGYOUYEGZOZBN-LJOQBQGRSA-N 1 0 431.661 3.678 10 0 IHAERO O=C(NCCC[NH+]1CCCC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1 ZINC000009731651 562976292 /nfs/dbraw/zinc/97/62/92/562976292.db2.gz FXJGXOWVTBPQEE-UHFFFAOYSA-N 1 0 445.368 3.776 10 0 IHAERO O=C1NC(=O)C(c2cn(CCC[NH+]3CCCCC3)c3ccccc23)=C1Nc1ccccc1 ZINC000028391608 563054368 /nfs/dbraw/zinc/05/43/68/563054368.db2.gz JJIVXGZWNOKEDV-UHFFFAOYSA-N 1 0 428.536 3.997 10 0 IHAERO CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)NCC[NH+]2CCCC2)[C@@H]1c1cccs1 ZINC000006875874 569095269 /nfs/dbraw/zinc/09/52/69/569095269.db2.gz PUVKMOAVPRCVOU-YADHBBJMSA-N 1 0 425.598 3.897 10 0 IHAERO O=C(NCCC[NH+]1CCCCCC1)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000065080009 569101149 /nfs/dbraw/zinc/10/11/49/569101149.db2.gz SSZZTTGJVKHQQS-UHFFFAOYSA-N 1 0 438.572 3.964 10 0 IHAERO COc1cc(Br)cc(C[NH2+]CCCN2CCOCC2)c1OCc1ccccc1 ZINC000020477827 522026165 /nfs/dbraw/zinc/02/61/65/522026165.db2.gz HJZWGTZATPFDMS-UHFFFAOYSA-N 1 0 449.389 3.849 10 0 IHAERO O=C(NC1CCCC1)c1cn([C@@H]2CCC[N@@H+](Cc3ccc(OC(F)(F)F)cc3)C2)nn1 ZINC000012279173 527511718 /nfs/dbraw/zinc/51/17/18/527511718.db2.gz CDWJCWCSWDMMFK-QGZVFWFLSA-N 1 0 437.466 3.686 10 0 IHAERO C[NH+](C)C[C@@H](NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccccc1 ZINC000008746002 556209481 /nfs/dbraw/zinc/20/94/81/556209481.db2.gz YPOMHZFLHMIFCD-QGZVFWFLSA-N 1 0 438.578 3.606 10 0 IHAERO CCOc1cc(C[NH2+]CCOCCO)cc(Br)c1OCc1ccc(C)cc1 ZINC000010436354 556334569 /nfs/dbraw/zinc/33/45/69/556334569.db2.gz BKAJVGMQWQBQLE-UHFFFAOYSA-N 1 0 438.362 3.834 10 0 IHAERO CCOc1cc(C[NH2+]CCOCCO)cc(Br)c1OCc1ccccc1F ZINC000010435691 556334577 /nfs/dbraw/zinc/33/45/77/556334577.db2.gz TWQRJILLAKOVAD-UHFFFAOYSA-N 1 0 442.325 3.664 10 0 IHAERO Cc1cc2c(C)nc(N3CCC([NH+]4CCC(O)(c5ccccn5)CC4)CC3)nc2cc1F ZINC000014888174 557077438 /nfs/dbraw/zinc/07/74/38/557077438.db2.gz BFVBHMUPAUOIRF-UHFFFAOYSA-N 1 0 435.547 3.733 10 0 IHAERO O=C(NCC[NH+]1CCCC1)[C@H]1CS[C@H](C2CCCCC2)N1C(=O)c1cccc(F)c1 ZINC000040354926 569499659 /nfs/dbraw/zinc/49/96/59/569499659.db2.gz CRFQTYGLDUJCEB-NFBKMPQASA-N 1 0 433.593 3.502 10 0 IHAERO CC(C)(C)c1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCN(c3ccc(F)cc3)CC2)no1 ZINC000012481826 518998419 /nfs/dbraw/zinc/99/84/19/518998419.db2.gz XJKCLPIEIKTWIM-OALUTQOASA-N 1 0 442.579 3.618 10 0 IHAERO O=C(NCc1ccccn1)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035869957 526764172 /nfs/dbraw/zinc/76/41/72/526764172.db2.gz HCJTURAXIVHSFD-NOZRDPDXSA-N 1 0 446.982 3.915 10 0 IHAERO CC(C)C[C@H](NC(=O)[C@@H]([NH2+][C@@H](CO)c1ccccc1)C(C)C)C(=O)Nc1ccccc1 ZINC000071788324 556888224 /nfs/dbraw/zinc/88/82/24/556888224.db2.gz ZQVWSJFZTHUZSC-VABKMULXSA-N 1 0 425.573 3.504 10 0 IHAERO CC(C)C[C@H](NC(=O)[C@H]([NH2+][C@@H](CO)c1ccccc1)C(C)C)C(=O)Nc1ccccc1 ZINC000213081734 557043097 /nfs/dbraw/zinc/04/30/97/557043097.db2.gz ZQVWSJFZTHUZSC-RJGXRXQPSA-N 1 0 425.573 3.504 10 0 IHAERO C[NH+](C)CCN(Cc1ccccc1)C(=O)c1csc(NC(=O)c2ccc(F)c(F)c2)n1 ZINC000040355636 557713690 /nfs/dbraw/zinc/71/36/90/557713690.db2.gz UOGRSPDDOQWGTF-UHFFFAOYSA-N 1 0 444.507 3.878 10 0 IHAERO CC(=[NH2+])N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(N)=[NH2+])cc4c3)C(=O)[O-])cc2)C1 ZINC000003791107 562938062 /nfs/dbraw/zinc/93/80/62/562938062.db2.gz AGRCGQSFFMCBRE-ZEQRLZLVSA-N 1 0 444.535 3.985 10 0 in-vitro IHAERO COc1ccc2c3c1O[C@@H]1[C@]34CC[NH2+][C@H](C2)[C@]42CC[C@@]1(OC)[C@@H]([C@](C)(O)C(C)(C)C)C2 ZINC000065743389 569296957 /nfs/dbraw/zinc/29/69/57/569296957.db2.gz GUFHEIAUPRGDNQ-NISPYUBJSA-N 1 0 427.585 3.594 10 0 in-vitro IHAERO CCCOc1c(Cl)cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc1OCC ZINC000020931983 520297135 /nfs/dbraw/zinc/29/71/35/520297135.db2.gz RXEAWYSJOFYJMD-UHFFFAOYSA-N 1 0 426.966 3.507 10 0 IHAERO Cc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)o1 ZINC000012200664 524441217 /nfs/dbraw/zinc/44/12/17/524441217.db2.gz VZOLBBZQSUFHAJ-HXUWFJFHSA-N 1 0 438.524 3.727 10 0 IHAERO O=C(NC1CCCC1)c1cn([C@H]2CCC[N@@H+](Cc3ccc(OC(F)(F)F)cc3)C2)nn1 ZINC000012279174 527511498 /nfs/dbraw/zinc/51/14/98/527511498.db2.gz CDWJCWCSWDMMFK-KRWDZBQOSA-N 1 0 437.466 3.686 10 0 IHAERO OCC[NH2+]CCCNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013733354 556296829 /nfs/dbraw/zinc/29/68/29/556296829.db2.gz QCWKUPJQJVDKPA-UHFFFAOYSA-N 1 0 432.156 3.533 10 0 IHAERO C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@]4(O)[C@H](C[C@@H]5[C@@H]4C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]54C)[C@H]3C[N@@H+]2C1 ZINC000242575054 557848013 /nfs/dbraw/zinc/84/80/13/557848013.db2.gz NQGYOUYEGZOZBN-RVUDWZCKSA-N 1 0 431.661 3.678 10 0 IHAERO