smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc2nc(C[N@@H+](CCc3ccccc3)C[C@@H]3CCCN(C)C3)ccc2c1 ZINC000012449001 519734776 /nfs/dbraw/zinc/73/47/76/519734776.db2.gz UIPHMKNFKMVDHO-HSZRJFAPSA-N 1 0 430.596 4.580 10 0 IJAERO O=C1N(CCc2ccccc2)C[C@@H]2C[C@@H](c3cnc(-c4ccccc4)s3)[N@@H+]3CCC[C@@]123 ZINC000012574020 527037887 /nfs/dbraw/zinc/03/78/87/527037887.db2.gz LSAQCUUMIGDCON-MCEYFSPLSA-N 1 0 429.589 4.791 10 0 IJAERO O=C(NC1CCCC1)c1ccc(N2CCC([NH2+]Cc3cc4cc(F)ccc4[nH]3)CC2)cc1 ZINC000012245364 527510677 /nfs/dbraw/zinc/51/06/77/527510677.db2.gz OPFKNVUKMZTFIU-UHFFFAOYSA-N 1 0 434.559 4.738 10 0 IJAERO Cc1ccc(C(=O)N2CCC([NH+]3CCC(C(=O)Nc4ccc(C)c(C)c4)CC3)CC2)cc1 ZINC000034912103 555919545 /nfs/dbraw/zinc/91/95/45/555919545.db2.gz UNHWJBGVQPFLNM-UHFFFAOYSA-N 1 0 433.596 4.567 10 0 IJAERO CCOc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729583 556294430 /nfs/dbraw/zinc/29/44/30/556294430.db2.gz QLRPKUFVSKRZNP-UHFFFAOYSA-N 1 0 445.567 4.768 10 0 IJAERO O=C1NCCN1CC[NH+]1CCC(n2cc(-c3ccc(F)cc3)c3ccc(Cl)cc32)CC1 ZINC000013731228 563001769 /nfs/dbraw/zinc/00/17/69/563001769.db2.gz IXWMONQJSSRIPH-UHFFFAOYSA-N 1 0 440.950 4.763 10 0 IJAERO Cc1c(-c2ccc(F)cc2)c2cc(C)ccc2n1C1=CC[N@H+](CCN2CCNC2=O)CC1 ZINC000027524528 563043113 /nfs/dbraw/zinc/04/31/13/563043113.db2.gz REEDEDPSJLIHLC-UHFFFAOYSA-N 1 0 432.543 4.636 10 0 IJAERO Cc1noc(C)c1-c1cc(C)c2nc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nnc2c1 ZINC000028702752 563061560 /nfs/dbraw/zinc/06/15/60/563061560.db2.gz PHKQJROKJVBZGO-UHFFFAOYSA-N 1 0 444.539 4.823 10 0 IJAERO Cc1nn(-c2ccccc2)c2c1-c1sc(C(=O)NCCC[N@H+]3CCC[C@H](C)C3)cc1CC2 ZINC000021043377 527550802 /nfs/dbraw/zinc/55/08/02/527550802.db2.gz MVYLGWLACNVSMM-SFHVURJKSA-N 1 0 448.636 4.860 10 0 IJAERO COCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000013722230 556290908 /nfs/dbraw/zinc/29/09/08/556290908.db2.gz WBGNSSZEPVQKOP-UHFFFAOYSA-N 1 0 428.754 4.816 10 0 IJAERO C[C@H]1CCCC[C@@H]1[N@H+](C)C1CCN(CCCNC(=O)/C=C/c2ccccc2Cl)CC1 ZINC000020241406 556549244 /nfs/dbraw/zinc/54/92/44/556549244.db2.gz FLDUIORQSZUCFH-PTKYAQDPSA-N 1 0 432.052 4.834 10 0 IJAERO CCc1ccc(-c2nc(C[NH+]3CCC(C(=O)N[C@@H](C)Cc4ccco4)CC3)c(C)o2)cc1 ZINC000009300506 569176849 /nfs/dbraw/zinc/17/68/49/569176849.db2.gz YGGFIIOXIVROIV-SFHVURJKSA-N 1 0 435.568 4.765 10 0 IJAERO O=C(c1ccccc1OC1CC[NH+](Cc2ccc3ccccc3n2)CC1)N1CCCCC1 ZINC000012449345 526810442 /nfs/dbraw/zinc/81/04/42/526810442.db2.gz UARMFIANXCSYRY-UHFFFAOYSA-N 1 0 429.564 4.904 10 0 IJAERO COc1cc(C[NH2+]CCCN2CCCC2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000013727446 556293837 /nfs/dbraw/zinc/29/38/37/556293837.db2.gz RKOHIZDOUUEDHE-UHFFFAOYSA-N 1 0 437.367 4.683 10 0 IJAERO COc1cc(C[NH2+][C@@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cc(OC)c1O ZINC000011878198 556371003 /nfs/dbraw/zinc/37/10/03/556371003.db2.gz VJPBGKCPJJZZSI-LJQANCHMSA-N 1 0 425.504 4.538 10 0 IJAERO O=C(NCc1cccs1)c1cc2cc(C3(O)CC[NH+](Cc4ccccc4)CC3)ccc2o1 ZINC000012051511 556392440 /nfs/dbraw/zinc/39/24/40/556392440.db2.gz UJIYHRMDSNQHTG-UHFFFAOYSA-N 1 0 446.572 4.908 10 0 IJAERO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000022936749 557052809 /nfs/dbraw/zinc/05/28/09/557052809.db2.gz GMDTWGUZALMZST-HXUWFJFHSA-N 1 0 447.417 4.919 10 0 IJAERO Cc1ccc(-c2ccc(C[NH2+]CCSc3nnnn3-c3ccccc3)o2)cc1Cl ZINC000020876653 525750295 /nfs/dbraw/zinc/75/02/95/525750295.db2.gz YYJFBIKDCQAYMA-UHFFFAOYSA-N 1 0 425.945 4.766 10 0 IJAERO CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013726748 556293262 /nfs/dbraw/zinc/29/32/62/556293262.db2.gz ZYKKHNFKVNMSRA-HXUWFJFHSA-N 1 0 443.551 4.964 10 0 IJAERO CCOc1cc(C[NH2+]CCCCCO)cc(Br)c1OCc1ccccc1F ZINC000013726990 556293567 /nfs/dbraw/zinc/29/35/67/556293567.db2.gz VTNFHFLVXIFZKA-UHFFFAOYSA-N 1 0 440.353 4.818 10 0 IJAERO COc1ccc(NC(=O)CCC2CC[NH+](Cc3ccc4ccccc4n3)CC2)c(OC)c1 ZINC000011818688 556360585 /nfs/dbraw/zinc/36/05/85/556360585.db2.gz DNRLAFJJOWAGKE-UHFFFAOYSA-N 1 0 433.552 4.883 10 0 IJAERO Cc1cc(C(=O)Nc2ccc(C[NH+]3CCCC3)cc2)c2cnn(Cc3cccs3)c2n1 ZINC000030787439 556505889 /nfs/dbraw/zinc/50/58/89/556505889.db2.gz MKNDMRHPVQYNEG-UHFFFAOYSA-N 1 0 431.565 4.698 10 0 IJAERO CN(C[C@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1noc2c1CCCC2 ZINC000019111647 556699847 /nfs/dbraw/zinc/69/98/47/556699847.db2.gz KYKCKHBXJQOHOJ-GOSISDBHSA-N 1 0 449.517 4.599 10 0 IJAERO CCCOc1c(Br)cc(C[NH2+]C[C@H]2CCCN2CC)cc1Br ZINC000020967585 520293297 /nfs/dbraw/zinc/29/32/97/520293297.db2.gz OAZOIYTUJWDGJG-CQSZACIVSA-N 1 0 434.216 4.574 10 0 IJAERO CCCOc1c(Cl)cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1Cl ZINC000020926508 520295381 /nfs/dbraw/zinc/29/53/81/520295381.db2.gz ZENLROGEJVIMBI-UHFFFAOYSA-N 1 0 438.384 4.640 10 0 IJAERO COc1ccc(NC(=O)c2cc3cc(C4(O)CC[NH+](Cc5ccco5)CC4)ccc3o2)cc1 ZINC000012279569 524629894 /nfs/dbraw/zinc/62/98/94/524629894.db2.gz AJETYSIFAXQPGS-UHFFFAOYSA-N 1 0 446.503 4.770 10 0 IJAERO COc1ccc([C@H](C)N(Cc2ccccn2)C(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000020551146 525302236 /nfs/dbraw/zinc/30/22/36/525302236.db2.gz XIJQFZKITWJMFU-SFHVURJKSA-N 1 0 440.657 4.837 10 0 IJAERO Cc1ccc2nc(N3CCC([NH+]4CCC([C@@H](O)c5cccs5)CC4)CC3)nc(C)c2c1 ZINC000012455467 526252093 /nfs/dbraw/zinc/25/20/93/526252093.db2.gz ABBVUAQYPZRSFE-XMMPIXPASA-N 1 0 436.625 4.723 10 0 IJAERO Clc1ccccc1-c1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)o1 ZINC000020876092 526983766 /nfs/dbraw/zinc/98/37/66/526983766.db2.gz PEHXSWHULQDJJM-UHFFFAOYSA-N 1 0 425.945 4.848 10 0 IJAERO Cc1cccc(C[N@@H+]2CCCN(c3ccc(NC(=O)c4cc(F)cc(F)c4)cn3)CC2)c1 ZINC000034681935 555815659 /nfs/dbraw/zinc/81/56/59/555815659.db2.gz RYXJNLMKRDFJSR-UHFFFAOYSA-N 1 0 436.506 4.633 10 0 IJAERO Fc1cccc(O[C@H](CC[NH+]2CCN(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c1 ZINC000034740071 555883260 /nfs/dbraw/zinc/88/32/60/555883260.db2.gz VDCGCVYEKXRCFC-XMMPIXPASA-N 1 0 434.511 4.887 10 0 IJAERO CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013726745 556293202 /nfs/dbraw/zinc/29/32/02/556293202.db2.gz ZYKKHNFKVNMSRA-FQEVSTJZSA-N 1 0 443.551 4.964 10 0 IJAERO CCOc1cc(C[NH+]2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)ccc1OC ZINC000011841302 556660500 /nfs/dbraw/zinc/66/05/00/556660500.db2.gz RUABYVOPECVUEO-UHFFFAOYSA-N 1 0 437.502 4.930 10 0 IJAERO Cc1c(-c2ccc(F)cc2)c2cc(C)ccc2n1C1CC[NH+](CCN2CCNC2=O)CC1 ZINC000000604455 562918776 /nfs/dbraw/zinc/91/87/76/562918776.db2.gz OUEICZGYFSHCOY-UHFFFAOYSA-N 1 0 434.559 4.726 10 0 IJAERO CC(C)(C)OC(=O)N1CC[C@H]([NH3+])C[C@H]1c1cc(Br)cc(Br)c1 ZINC000675054419 568875037 /nfs/dbraw/zinc/87/50/37/568875037.db2.gz NOHBMCPEYSJRGV-KBPBESRZSA-N 1 0 434.172 4.611 10 0 IJAERO CCCOc1c(Br)cc(C[NH2+]C[C@H](O)c2ccccc2)cc1Br ZINC000020926884 520290447 /nfs/dbraw/zinc/29/04/47/520290447.db2.gz JKQJJHWBKWYDGE-KRWDZBQOSA-N 1 0 443.179 4.824 10 0 IJAERO COc1cc(Br)cc(C[NH2+]C[C@@H](O)c2ccccc2)c1OCc1ccccc1 ZINC000020476821 522026499 /nfs/dbraw/zinc/02/64/99/522026499.db2.gz JKOFAUDBCZFEJM-OAQYLSRUSA-N 1 0 442.353 4.860 10 0 IJAERO Cc1ccc(COc2cccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)c2)cc1 ZINC000020874527 524630799 /nfs/dbraw/zinc/63/07/99/524630799.db2.gz RGQZMSOAZIZDDC-UHFFFAOYSA-N 1 0 445.592 4.822 10 0 IJAERO COc1ccc([C@@H](C)N(Cc2ccccn2)C(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000020551144 525128862 /nfs/dbraw/zinc/12/88/62/525128862.db2.gz XIJQFZKITWJMFU-GOSISDBHSA-N 1 0 440.657 4.837 10 0 IJAERO COc1ccccc1CNC(=O)c1ccc(C)nc1C1CC[NH+](Cc2ccccc2F)CC1 ZINC000034726021 555882070 /nfs/dbraw/zinc/88/20/70/555882070.db2.gz TXCYHLXJZNNLDL-UHFFFAOYSA-N 1 0 447.554 4.847 10 0 IJAERO CCOc1cc(C[NH2+]CCCCCO)cc(Br)c1OCc1ccc(C)cc1 ZINC000013727249 556293603 /nfs/dbraw/zinc/29/36/03/556293603.db2.gz MJBLEWQXPFZJEZ-UHFFFAOYSA-N 1 0 436.390 4.987 10 0 IJAERO CCOc1cc(C[NH2+]CCCN2CCCC2=O)cc(Cl)c1OCc1ccccc1F ZINC000013727635 556293810 /nfs/dbraw/zinc/29/38/10/556293810.db2.gz WQOVSOWNGNBHDG-UHFFFAOYSA-N 1 0 434.939 4.559 10 0 IJAERO CCOc1c(Cl)cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1Cl ZINC000010475428 556335907 /nfs/dbraw/zinc/33/59/07/556335907.db2.gz XLLGFOHIEACQLG-UHFFFAOYSA-N 1 0 438.384 4.640 10 0 IJAERO O=C(c1ccc(F)cc1)N1C[C@H](C[N@@H+]2CCc3ccccc3C2)[C@H](c2cccc(F)c2)C1 ZINC000105042381 557473583 /nfs/dbraw/zinc/47/35/83/557473583.db2.gz MQRODZAUSHHQMY-OZXSUGGESA-N 1 0 432.514 4.879 10 0 IJAERO CSCC[NH2+]C1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1 ZINC000014993852 563017456 /nfs/dbraw/zinc/01/74/56/563017456.db2.gz KGHGIUQUZJQJNM-UHFFFAOYSA-N 1 0 425.642 4.960 10 0 IJAERO CC[NH+]1CCN(Cc2ccc(Nc3ncnc4onc(-c5ccc(Cl)cc5)c43)cc2)CC1 ZINC000020575089 521688644 /nfs/dbraw/zinc/68/86/44/521688644.db2.gz JTVZQQGHJDXFHF-UHFFFAOYSA-N 1 0 448.958 4.819 10 0 IJAERO O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3cccc(OCc4ccccc4)c3)[N@@H+]3CCC[C@@]123 ZINC000012302545 527038852 /nfs/dbraw/zinc/03/88/52/527038852.db2.gz VQMCTPUGQCZLDN-MPYJOUPCSA-N 1 0 439.559 4.599 10 0 IJAERO O=C(c1ccc(F)cc1)N1C[C@@H](C[N@@H+]2CCc3ccccc3C2)[C@@H](c2cccc(F)c2)C1 ZINC000034698251 555812114 /nfs/dbraw/zinc/81/21/14/555812114.db2.gz MQRODZAUSHHQMY-ZEQKJWHPSA-N 1 0 432.514 4.879 10 0 IJAERO COc1ccc([C@H]2C[N@H+](Cc3ccco3)C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699343 555832055 /nfs/dbraw/zinc/83/20/55/555832055.db2.gz NHQQEBDVIDPHDH-ATIYNZHBSA-N 1 0 436.527 4.692 10 0 IJAERO CCOc1cc(C[NH2+]CCCCCO)cc(Br)c1OCc1ccc(F)cc1 ZINC000013726981 556293571 /nfs/dbraw/zinc/29/35/71/556293571.db2.gz YLTGFWKYQJAOPS-UHFFFAOYSA-N 1 0 440.353 4.818 10 0 IJAERO COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3-c3ccco3)[N@@H+]3CCC[C@@]23C1=O ZINC000011874389 556667722 /nfs/dbraw/zinc/66/77/22/556667722.db2.gz HNSAMVXINCIPRV-XAXKJMDRSA-N 1 0 428.532 4.893 10 0 IJAERO Cc1cccc(NC(=O)Cn2cc(-c3nnc(C[NH+]4CCCCC4)o3)c3ccccc32)c1C ZINC000033129334 556868443 /nfs/dbraw/zinc/86/84/43/556868443.db2.gz RCNVYXUMCRWNBZ-UHFFFAOYSA-N 1 0 443.551 4.933 10 0 IJAERO COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ccncc4)C=C3C)nc2c1 ZINC000072321008 291390481 /nfs/dbraw/zinc/39/04/81/291390481.db2.gz GHCOLZMZJFAWNA-VABKMULXSA-N 1 0 446.595 4.931 10 0 biogenic IJAERO COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ccccn4)C=C3C)nc2c1 ZINC000072321006 291390484 /nfs/dbraw/zinc/39/04/84/291390484.db2.gz CPFXLWMILRUXGE-FUDKSRODSA-N 1 0 446.595 4.931 10 0 biogenic IJAERO O=C(Nc1ccnn1C1CC[NH+](Cc2c[nH]c3ccccc23)CC1)Nc1cccc(F)c1 ZINC000020601311 527460616 /nfs/dbraw/zinc/46/06/16/527460616.db2.gz SFNFEFKWIQHFLW-UHFFFAOYSA-N 1 0 432.503 4.985 10 0 IJAERO COc1cccc(C[NH2+]CCCN2CCCC2=O)c1OCc1ccc(Cl)cc1Cl ZINC000013727470 556293818 /nfs/dbraw/zinc/29/38/18/556293818.db2.gz CXXXCSPCXLBWGL-UHFFFAOYSA-N 1 0 437.367 4.683 10 0 IJAERO Fc1ccc(Cc2cc(C3(c4cc(Cc5ccc(F)cc5)n[nH]4)C=C[NH+]=CC3)[nH]n2)cc1 ZINC000090411155 557134539 /nfs/dbraw/zinc/13/45/39/557134539.db2.gz QWILLJHIDLYOHO-UHFFFAOYSA-N 1 0 429.474 4.867 10 0 IJAERO C[NH+](C)CCc1c[nH]c2ccc(NS(=O)(=O)c3ccc4c(Cl)cccc4c3)cc12 ZINC000013611722 562997819 /nfs/dbraw/zinc/99/78/19/562997819.db2.gz OOIQBABUMXSCPC-UHFFFAOYSA-N 1 0 427.957 4.879 10 0 in-vivo IJAERO CC(C)(C)OC(=O)N[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1 ZINC000299805527 568758192 /nfs/dbraw/zinc/75/81/92/568758192.db2.gz SGFSTWXCDSEANF-UXHICEINSA-N 1 0 431.374 4.942 10 0 IJAERO CC[NH+](CC)CCNCc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000020873896 520688368 /nfs/dbraw/zinc/68/83/68/520688368.db2.gz RFDNGSIGLGBYAY-UHFFFAOYSA-N 1 0 435.406 4.777 10 0 IJAERO COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3[NH2+]Cc2nc3ccccc3nc2C)cc1 ZINC000012385359 523353083 /nfs/dbraw/zinc/35/30/83/523353083.db2.gz OOQSQJBUYBCIET-HSZRJFAPSA-N 1 0 427.552 4.936 10 0 IJAERO C[C@H]1CN(c2nc3ccccc3c3nnc(-c4cccs4)n32)CC[N@@H+]1Cc1ccsc1 ZINC000034708012 555822368 /nfs/dbraw/zinc/82/23/68/555822368.db2.gz YXXPPLPXPHRFNR-INIZCTEOSA-N 1 0 446.605 4.778 10 0 IJAERO COc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729682 556294848 /nfs/dbraw/zinc/29/48/48/556294848.db2.gz PYKPULVJJVPOCZ-UHFFFAOYSA-N 1 0 431.540 4.522 10 0 IJAERO CC(C)(C)OC(=O)N1CC[C@@H]([NH3+])C[C@@H]1c1cc(Br)cc(Br)c1 ZINC000675054438 568875030 /nfs/dbraw/zinc/87/50/30/568875030.db2.gz NOHBMCPEYSJRGV-ZIAGYGMSSA-N 1 0 434.172 4.611 10 0 IJAERO CC(C)CN1C(=O)N(Cc2ccccc2)C2(CC[NH+](Cc3c[nH]c4ccccc34)CC2)C1=O ZINC000014537268 556423962 /nfs/dbraw/zinc/42/39/62/556423962.db2.gz IZNINBJPKCOAOB-UHFFFAOYSA-N 1 0 444.579 4.623 10 0 IJAERO O=C(c1cc2cc(C3(O)CC[NH+](Cc4cccc(F)c4)CC3)ccc2o1)N1CCCCC1 ZINC000015070157 556495083 /nfs/dbraw/zinc/49/50/83/556495083.db2.gz ZOWCSOHJVPBZHH-UHFFFAOYSA-N 1 0 436.527 4.682 10 0 IJAERO CCN1CCC[C@H]1C[NH2+]Cc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000022936751 557053042 /nfs/dbraw/zinc/05/30/42/557053042.db2.gz GMDTWGUZALMZST-FQEVSTJZSA-N 1 0 447.417 4.919 10 0 IJAERO CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](Cc1ccccc1Cl)CC2 ZINC000014531288 557339282 /nfs/dbraw/zinc/33/92/82/557339282.db2.gz RRJBXFAPDDMBQC-UHFFFAOYSA-N 1 0 447.966 4.922 10 0 IJAERO Cc1sc2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c2c1C[NH+]1CCCCC1 ZINC000097151661 557832463 /nfs/dbraw/zinc/83/24/63/557832463.db2.gz KHNMWYKVWKZWAJ-UHFFFAOYSA-N 1 0 438.597 4.613 10 0 IJAERO CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@@]2(CCCO2)C[C@@H]1[NH+]1CCCC1 ZINC000003875228 562939217 /nfs/dbraw/zinc/93/92/17/562939217.db2.gz NYKCGQQJNVPOLU-URVUXULASA-N 1 0 425.400 4.560 10 0 in-man IJAERO O=C1NCCN1CC[NH+]1CCC(n2cc(-c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000013731237 563001748 /nfs/dbraw/zinc/00/17/48/563001748.db2.gz NPMRTXFAPRHTBW-UHFFFAOYSA-N 1 0 440.950 4.763 10 0 IJAERO COc1ccc(-c2n[nH]cc2C[NH+]2CCC(c3n[nH]cc3-c3cccc(F)c3)CC2)cc1 ZINC000012151386 523184042 /nfs/dbraw/zinc/18/40/42/523184042.db2.gz ZBLOYQPKAQXKRN-UHFFFAOYSA-N 1 0 431.515 4.994 10 0 IJAERO Cc1ccc(COc2ccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)cc2)cc1 ZINC000020873791 524628952 /nfs/dbraw/zinc/62/89/52/524628952.db2.gz ASUIAVOAUKFEAM-UHFFFAOYSA-N 1 0 445.592 4.822 10 0 IJAERO Cc1ccccc1NC(=O)Nc1ccnn1C1CC[NH+](Cc2cc(C)c(O)c(C)c2)CC1 ZINC000012458780 525255774 /nfs/dbraw/zinc/25/57/74/525255774.db2.gz IJSHLIWCFGOHPO-UHFFFAOYSA-N 1 0 433.556 4.995 10 0 IJAERO O=C(NC[C@@H]1CCC2(CC[NH+](CCCc3ccccc3)CC2)O1)c1cc2ccccc2[nH]1 ZINC000011964048 556381418 /nfs/dbraw/zinc/38/14/18/556381418.db2.gz OXCGRILDWDNJCJ-QHCPKHFHSA-N 1 0 431.580 4.544 10 0 IJAERO COc1cc2nc(N(C)C)c(C[NH2+]Cc3cccc(C(F)(F)F)c3)cc2c(OC)c1OC ZINC000011964015 556677537 /nfs/dbraw/zinc/67/75/37/556677537.db2.gz XUYJAENJKLCVGK-UHFFFAOYSA-N 1 0 449.473 4.635 10 0 IJAERO CCOc1ccccc1CN(Cc1ccco1)C(=S)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000020190132 556996066 /nfs/dbraw/zinc/99/60/66/556996066.db2.gz JRXNLVQOXSUUHS-UHFFFAOYSA-N 1 0 429.630 4.864 10 0 IJAERO CC(C)COC(=O)c1ccc(CC[N@H+](C)Cc2ccccc2)cc1C(=O)OCC(C)C ZINC000219077906 557223769 /nfs/dbraw/zinc/22/37/69/557223769.db2.gz UJQKOUKMYMQMSN-UHFFFAOYSA-N 1 0 425.569 4.987 10 0 IJAERO Cc1c(C)c(=O)oc2cc(OCCC[NH+]3CCN(Cc4ccc(Cl)cc4)CC3)ccc12 ZINC000019367677 563022709 /nfs/dbraw/zinc/02/27/09/563022709.db2.gz USCSJAIWXWYTEH-UHFFFAOYSA-N 1 0 440.971 4.650 10 0 in-man IJAERO Cc1ccc(-c2cc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)c3c(C)noc3n2)s1 ZINC000012526509 568742565 /nfs/dbraw/zinc/74/25/65/568742565.db2.gz YZSCNEQCKKVXTE-UHFFFAOYSA-N 1 0 447.564 4.572 10 0 IJAERO CC(C)Oc1ccc(CN2CCOc3ccc(C[N@H+](C)CCc4ccccn4)cc3C2)cc1 ZINC000012246927 519779225 /nfs/dbraw/zinc/77/92/25/519779225.db2.gz ZPGHDYIUQWVNGR-UHFFFAOYSA-N 1 0 445.607 4.938 10 0 IJAERO COc1cc(C[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876337 522460660 /nfs/dbraw/zinc/46/06/60/522460660.db2.gz QNHFJSCXMNBYCR-NSHDSACASA-N 1 0 449.172 4.814 10 0 IJAERO COC(=O)c1sc2nc(C[N@@H+]3CCCC[C@@H]3C)ccc2c1NC(=O)c1cccs1 ZINC000014887156 556455529 /nfs/dbraw/zinc/45/55/29/556455529.db2.gz OLCJOHUSVOEOQC-ZDUSSCGKSA-N 1 0 429.567 4.771 10 0 IJAERO COc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)cc1F ZINC000011822032 562979525 /nfs/dbraw/zinc/97/95/25/562979525.db2.gz GMHPZRMQPJRBMJ-UHFFFAOYSA-N 1 0 435.499 4.872 10 0 IJAERO Cc1ccc(CN2C[C@@H]3C[C@@H](c4cnc(-c5ccc(Cl)cc5)nc4)[N@@H+]4CCC[C@@]34C2=O)o1 ZINC000055168061 569294235 /nfs/dbraw/zinc/29/42/35/569294235.db2.gz MCPSJRURYKSKNG-JTJYXVOQSA-N 1 0 448.954 4.636 10 0 IJAERO COc1ccc(C(=O)NC2CC2)cc1OC1CC[NH+](CC[C@@H](C)c2ccc(C)o2)CC1 ZINC000012458575 523685046 /nfs/dbraw/zinc/68/50/46/523685046.db2.gz QGMURZOLBDKEJG-QGZVFWFLSA-N 1 0 426.557 4.526 10 0 IJAERO Cc1ccc(-n2cc(C[N@H+]3CCC[C@H](c4nncn4C)C3)c(-c3cccc(C)c3)n2)cc1 ZINC000020911420 525906638 /nfs/dbraw/zinc/90/66/38/525906638.db2.gz KIQRBDHFUVOPLJ-QFIPXVFZSA-N 1 0 426.568 4.664 10 0 IJAERO COc1cc(OC)c(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3ccc(F)c(F)c3)C2)c(OC)c1 ZINC000042942765 556660187 /nfs/dbraw/zinc/66/01/87/556660187.db2.gz NGGUMROWKXXEBO-INIZCTEOSA-N 1 0 443.494 4.760 10 0 IJAERO COc1ccc(CC[NH2+]C[C@@H](O)COc2cc3ccsc3c3ccccc23)cc1OC ZINC000018193685 556686326 /nfs/dbraw/zinc/68/63/26/556686326.db2.gz OUIHXNSYEWFMCX-LJQANCHMSA-N 1 0 437.561 4.644 10 0 IJAERO COc1ccc([C@@H]2C[N@H+](Cc3ccco3)C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000105042645 557474253 /nfs/dbraw/zinc/47/42/53/557474253.db2.gz NHQQEBDVIDPHDH-GJZUVCINSA-N 1 0 436.527 4.692 10 0 IJAERO CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@H](c2cc(Br)cc(Br)c2)C1 ZINC000675052505 557850329 /nfs/dbraw/zinc/85/03/29/557850329.db2.gz ATOZDHYUBPOHHU-KGLIPLIRSA-N 1 0 434.172 4.529 10 0 IJAERO CCc1ccc(-c2nc(C[NH+]3CCC(C(=O)N[C@H](C)Cc4ccco4)CC3)c(C)o2)cc1 ZINC000009300509 569176840 /nfs/dbraw/zinc/17/68/40/569176840.db2.gz YGGFIIOXIVROIV-GOSISDBHSA-N 1 0 435.568 4.765 10 0 IJAERO COc1cc(C[NH2+][C@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cc(OC)c1O ZINC000011878199 522487479 /nfs/dbraw/zinc/48/74/79/522487479.db2.gz VJPBGKCPJJZZSI-IBGZPJMESA-N 1 0 425.504 4.538 10 0 IJAERO COc1ccc(C(=O)NC2CC2)cc1OC1CC[NH+](CC[C@H](C)c2ccc(C)o2)CC1 ZINC000012458577 523684439 /nfs/dbraw/zinc/68/44/39/523684439.db2.gz QGMURZOLBDKEJG-KRWDZBQOSA-N 1 0 426.557 4.526 10 0 IJAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]2C[C@@H]([NH2+]C3CC3)C[C@@H](c3cccc(Cl)c3)N12 ZINC000012603002 523807234 /nfs/dbraw/zinc/80/72/34/523807234.db2.gz INZQTYUHUDQPAB-IMNFJDCFSA-N 1 0 449.982 4.918 10 0 biogenic IJAERO COc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(-c5ccco5)cc4)[N@@H+]4CCC[C@@]34C2=O)cc1 ZINC000012431036 524041333 /nfs/dbraw/zinc/04/13/33/524041333.db2.gz HJWIJUSQWRVPFL-DPPGTGKWSA-N 1 0 428.532 4.893 10 0 IJAERO O=C(CC[C@@H]1CCC[N@H+](Cc2ccc3ccccc3c2)C1)N1CCN(c2ccccn2)CC1 ZINC000020905529 526554626 /nfs/dbraw/zinc/55/46/26/526554626.db2.gz YZWSUFGYALWLTQ-QHCPKHFHSA-N 1 0 442.607 4.576 10 0 IJAERO COCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000013722226 556290912 /nfs/dbraw/zinc/29/09/12/556290912.db2.gz OTLJPXFFYWPSEU-UHFFFAOYSA-N 1 0 428.754 4.816 10 0 IJAERO COCCN(Cc1ccc2cc(F)ccc2n1)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011817601 556360124 /nfs/dbraw/zinc/36/01/24/556360124.db2.gz MLPFOLUBYOWWON-OAQYLSRUSA-N 1 0 447.598 4.702 10 0 IJAERO COC(=O)c1sc2nc(C[N@@H+]3CCCC[C@H]3C)ccc2c1NC(=O)c1cccs1 ZINC000014887159 556455412 /nfs/dbraw/zinc/45/54/12/556455412.db2.gz OLCJOHUSVOEOQC-CYBMUJFWSA-N 1 0 429.567 4.771 10 0 IJAERO CC(=O)C1(c2ccccc2)CC[NH+](Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)CC1 ZINC000034684948 555820634 /nfs/dbraw/zinc/82/06/34/555820634.db2.gz FNNBDHZNIWWNQI-UHFFFAOYSA-N 1 0 444.550 4.879 10 0 IJAERO Fc1cccc(O[C@@H](CC[NH+]2CCN(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c1 ZINC000034740070 555883331 /nfs/dbraw/zinc/88/33/31/555883331.db2.gz VDCGCVYEKXRCFC-DEOSSOPVSA-N 1 0 434.511 4.887 10 0 IJAERO CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@@H](c2cc(Br)cc(Br)c2)C1 ZINC000675052506 557850341 /nfs/dbraw/zinc/85/03/41/557850341.db2.gz ATOZDHYUBPOHHU-UONOGXRCSA-N 1 0 434.172 4.529 10 0 IJAERO O=C(NCC[NH+]1CCCCCC1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000003588179 562936568 /nfs/dbraw/zinc/93/65/68/562936568.db2.gz XPJCVUIUHLEGDN-JWGURIENSA-N 1 0 439.556 4.517 10 0 IJAERO Cc1cc2c(ccnc2N2CCC[C@@H](C(=O)NCCC[N@@H+](C)C3CCCCC3)C2)s1 ZINC000033299645 569584618 /nfs/dbraw/zinc/58/46/18/569584618.db2.gz AYTCOLMBIVCGDA-LJQANCHMSA-N 1 0 428.646 4.592 10 0 IJAERO Cc1nc2sccn2c1C[NH+]1CCC(C(=O)Nc2cccc(-c3cscn3)c2)CC1 ZINC000012299778 527210365 /nfs/dbraw/zinc/21/03/65/527210365.db2.gz JFUIOUPKMLWSQH-UHFFFAOYSA-N 1 0 437.594 4.678 10 0 IJAERO COc1ccccc1NC(=O)c1cc2cc(C3(O)CC[NH+](Cc4ccco4)CC3)ccc2o1 ZINC000014986417 556472705 /nfs/dbraw/zinc/47/27/05/556472705.db2.gz KGQBIKVYXWCNGU-UHFFFAOYSA-N 1 0 446.503 4.770 10 0 IJAERO Cc1cccc(C[NH+]2CCC(CNC(=O)c3cc4c(s3)c3ccccc3[nH]c4=O)CC2)c1 ZINC000009838935 193903298 /nfs/dbraw/zinc/90/32/98/193903298.db2.gz HRUOLEQLBAVGTG-UHFFFAOYSA-N 1 0 445.588 4.693 10 0 IJAERO CC[NH+](CC)CCC[C@@H](C)NC(=O)c1sc2c(cc(OC)c(OC)c2OC)c1Cl ZINC000023304334 520628449 /nfs/dbraw/zinc/62/84/49/520628449.db2.gz NLRDQIZPVVNVAX-CYBMUJFWSA-N 1 0 443.009 4.821 10 0 IJAERO CCOc1cc(CNCCC[NH+](C)C)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874739 520712747 /nfs/dbraw/zinc/71/27/47/520712747.db2.gz ABTFBPVALKDHDW-UHFFFAOYSA-N 1 0 435.406 4.777 10 0 IJAERO COc1cc(C[NH2+]CCCN2CCCC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000013727808 556293879 /nfs/dbraw/zinc/29/38/79/556293879.db2.gz AXMNWRMPQGPEPU-UHFFFAOYSA-N 1 0 437.367 4.683 10 0 IJAERO COc1cc(C[NH2+]CCCn2ccnc2)cc(Br)c1OCc1ccccc1F ZINC000010314034 556330386 /nfs/dbraw/zinc/33/03/86/556330386.db2.gz DOVIAFGBBCLMNY-UHFFFAOYSA-N 1 0 448.336 4.552 10 0 IJAERO CCOc1cc(C[NH2+]CCOCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000010435698 556334609 /nfs/dbraw/zinc/33/46/09/556334609.db2.gz OBIISIYOMPZTQB-UHFFFAOYSA-N 1 0 448.774 4.723 10 0 IJAERO C[C@H]1CCCC[C@H]1[N@H+](C)C1CCN(CCCNC(=O)/C=C/c2ccccc2Cl)CC1 ZINC000020241410 556549111 /nfs/dbraw/zinc/54/91/11/556549111.db2.gz FLDUIORQSZUCFH-FSMAOSCWSA-N 1 0 432.052 4.834 10 0 IJAERO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000022936903 557053020 /nfs/dbraw/zinc/05/30/20/557053020.db2.gz AWCMMNZYTDSWDP-HXUWFJFHSA-N 1 0 433.390 4.611 10 0 IJAERO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCC1CC[NH+](C)CC1 ZINC000034800125 563087270 /nfs/dbraw/zinc/08/72/70/563087270.db2.gz HIOMOLUQMPMYMG-UHFFFAOYSA-N 1 0 430.911 4.895 10 0 IJAERO Cc1ccc(OCC[N@@H+](C)C2CCN(c3cccc(NC(=O)c4cccnc4)c3)CC2)cc1 ZINC000011791166 132339995 /nfs/dbraw/zinc/33/99/95/132339995.db2.gz BMCDENQESVHHPC-UHFFFAOYSA-N 1 0 444.579 4.622 10 0 IJAERO COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OC4CC[NH+](C)CC4)c32)c1 ZINC000014949397 563015550 /nfs/dbraw/zinc/01/55/50/563015550.db2.gz UDMCXVWGJLMNDD-UHFFFAOYSA-N 1 0 428.920 4.517 10 0 IJAERO COc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731340 556295689 /nfs/dbraw/zinc/29/56/89/556295689.db2.gz NCAUUHFFNFLUTC-UHFFFAOYSA-N 1 0 434.580 4.935 10 0 IJAERO COc1cc(C[NH2+]CCCn2ccnc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000010314118 556330457 /nfs/dbraw/zinc/33/04/57/556330457.db2.gz CJOXESQCVYTTCH-UHFFFAOYSA-N 1 0 444.373 4.722 10 0 IJAERO COc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3ccnc4ccccc34)C2)c(OC)c1 ZINC000011821741 556658473 /nfs/dbraw/zinc/65/84/73/556658473.db2.gz HOWHEDXVIOKFEL-HXUWFJFHSA-N 1 0 447.579 4.561 10 0 IJAERO CN(C[C@@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1noc2c1CCCC2 ZINC000019111643 556700011 /nfs/dbraw/zinc/70/00/11/556700011.db2.gz KYKCKHBXJQOHOJ-SFHVURJKSA-N 1 0 449.517 4.599 10 0 IJAERO C[N@H+](Cc1cccc(OCCNC(=O)C2CCCCC2)c1)Cc1cccc2cccnc21 ZINC000012034534 557524724 /nfs/dbraw/zinc/52/47/24/557524724.db2.gz NWJVSADQELSUGT-UHFFFAOYSA-N 1 0 431.580 4.942 10 0 IJAERO COc1cc2c(cc1OCC1CC[NH+](C)CC1)ncnc2Nc1ccc(Cl)cc1F ZINC000008662762 562960361 /nfs/dbraw/zinc/96/03/61/562960361.db2.gz KNAJKXGUAHBQTI-UHFFFAOYSA-N 1 0 430.911 4.895 10 0 IJAERO CC(C)(C)OC(=O)N[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1c1ccc(Br)cc1 ZINC000299805528 568758159 /nfs/dbraw/zinc/75/81/59/568758159.db2.gz SGFSTWXCDSEANF-VQTJNVASSA-N 1 0 431.374 4.942 10 0 IJAERO CC(C)(C)OC(=O)N[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1 ZINC000299805529 568758205 /nfs/dbraw/zinc/75/82/05/568758205.db2.gz SGFSTWXCDSEANF-WOJBJXKFSA-N 1 0 431.374 4.942 10 0 IJAERO CC(C)(C)OC(=O)N1CC[C@H]([NH3+])C[C@@H]1c1cc(Br)cc(Br)c1 ZINC000675054436 568875032 /nfs/dbraw/zinc/87/50/32/568875032.db2.gz NOHBMCPEYSJRGV-UONOGXRCSA-N 1 0 434.172 4.611 10 0 IJAERO CCN(CC)c1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3 ZINC000669385250 568886498 /nfs/dbraw/zinc/88/64/98/568886498.db2.gz UITHZYYSQWUPMW-UHFFFAOYSA-N 1 0 444.604 4.852 10 0 IJAERO Cc1cccc(OCc2nc(CN(CC[NH+]3CCCCC3)C(=O)C3CC3)cs2)c1C ZINC000036116601 569586875 /nfs/dbraw/zinc/58/68/75/569586875.db2.gz ZCWWPIONBVAWLQ-UHFFFAOYSA-N 1 0 427.614 4.563 10 0 IJAERO CCCOc1c(Br)cc(C[NH2+]C[C@@H](O)c2ccccc2)cc1Br ZINC000020926878 520290783 /nfs/dbraw/zinc/29/07/83/520290783.db2.gz JKQJJHWBKWYDGE-QGZVFWFLSA-N 1 0 443.179 4.824 10 0 IJAERO CCCOc1ccc2ccccc2c1C[NH2+]CCCSc1nnnn1-c1ccccc1 ZINC000020930768 520436889 /nfs/dbraw/zinc/43/68/89/520436889.db2.gz SDDWHNCURVNINU-UHFFFAOYSA-N 1 0 433.581 4.876 10 0 IJAERO CCOc1c(Br)cc(C[NH2+]CCc2ccc(OC)cc2)cc1Br ZINC000020476793 520591520 /nfs/dbraw/zinc/59/15/20/520591520.db2.gz VWNLCWGSGRSESJ-UHFFFAOYSA-N 1 0 443.179 4.951 10 0 IJAERO COCC[N@@H+]1CC[C@H](CN(C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443133 523869103 /nfs/dbraw/zinc/86/91/03/523869103.db2.gz JHZZWTYHSIKNTC-HSZRJFAPSA-N 1 0 432.612 4.556 10 0 IJAERO Cc1ccc(-n2cc(C[N@H+]3CCC[C@@H](c4nncn4C)C3)c(-c3cccc(C)c3)n2)cc1 ZINC000020911415 525908532 /nfs/dbraw/zinc/90/85/32/525908532.db2.gz KIQRBDHFUVOPLJ-JOCHJYFZSA-N 1 0 426.568 4.664 10 0 IJAERO O=C(Nc1ccnn1C1CC[NH+](Cc2ccc(-c3ccco3)cc2)CC1)c1cccnc1 ZINC000020773908 527460805 /nfs/dbraw/zinc/46/08/05/527460805.db2.gz TUZXHVAWGKRTLB-UHFFFAOYSA-N 1 0 427.508 4.628 10 0 IJAERO COc1cc(C[NH2+]CCCCCO)cc(Br)c1OCc1ccccc1Cl ZINC000013726868 556293500 /nfs/dbraw/zinc/29/35/00/556293500.db2.gz LJSCWMPOERYUHD-UHFFFAOYSA-N 1 0 442.781 4.942 10 0 IJAERO OCC[NH2+]CCCNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000013732824 556296367 /nfs/dbraw/zinc/29/63/67/556296367.db2.gz PHALEJALACNRES-UHFFFAOYSA-N 1 0 433.379 4.787 10 0 IJAERO C[C@H](CNC(=O)c1ccoc1)Oc1ccc(C[N@H+](C)Cc2ccc3ncccc3c2)cc1 ZINC000014973638 556467688 /nfs/dbraw/zinc/46/76/88/556467688.db2.gz UPXWCWYWLFUGEB-LJQANCHMSA-N 1 0 429.520 4.657 10 0 IJAERO COCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000013722679 557388095 /nfs/dbraw/zinc/38/80/95/557388095.db2.gz IKVQNNUEZRKVCV-UHFFFAOYSA-N 1 0 443.179 4.917 10 0 IJAERO CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@H](c2cc(Br)cc(Br)c2)C1 ZINC000675052503 557850322 /nfs/dbraw/zinc/85/03/22/557850322.db2.gz ATOZDHYUBPOHHU-KBPBESRZSA-N 1 0 434.172 4.529 10 0 IJAERO C[N@H+](CCc1ccccc1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccccn3)C2)cc1 ZINC000020539461 522952153 /nfs/dbraw/zinc/95/21/53/522952153.db2.gz PGNKHVQTGSARBF-RUZDIDTESA-N 1 0 443.591 4.687 10 0 IJAERO Cc1ccc2nc(N3CCC([NH+]4CCC([C@H](O)c5cccs5)CC4)CC3)nc(C)c2c1 ZINC000012455470 526252592 /nfs/dbraw/zinc/25/25/92/526252592.db2.gz ABBVUAQYPZRSFE-DEOSSOPVSA-N 1 0 436.625 4.723 10 0 IJAERO O=C1C[C@@H]([NH2+]CCc2ccc(Cl)cc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1 ZINC000020663266 527019784 /nfs/dbraw/zinc/01/97/84/527019784.db2.gz LVVAIRLQCAQXCB-OAQYLSRUSA-N 1 0 445.906 4.612 10 0 IJAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCC(=O)NC(C)(C)C ZINC000013722988 556291250 /nfs/dbraw/zinc/29/12/50/556291250.db2.gz GVRHRBAFKFDUHA-UHFFFAOYSA-N 1 0 439.383 4.628 10 0 IJAERO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731450 556295838 /nfs/dbraw/zinc/29/58/38/556295838.db2.gz UXLLAADQVUXWGQ-UHFFFAOYSA-N 1 0 443.547 4.835 10 0 IJAERO O=C(Cc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2ccc3cc(F)ccc3n2)CC1 ZINC000011873725 556369953 /nfs/dbraw/zinc/36/99/53/556369953.db2.gz IVMQJBKAUIRJQT-UHFFFAOYSA-N 1 0 443.526 4.589 10 0 IJAERO COc1ccc(CC[NH2+]C[C@H](O)COc2cc3ccsc3c3ccccc23)cc1OC ZINC000018193687 556686354 /nfs/dbraw/zinc/68/63/54/556686354.db2.gz OUIHXNSYEWFMCX-IBGZPJMESA-N 1 0 437.561 4.644 10 0 IJAERO COC(=O)c1sc2nc(C[N@H+](C)[C@H](C)c3cccs3)ccc2c1NC(=O)C1CC1 ZINC000064093652 556822809 /nfs/dbraw/zinc/82/28/09/556822809.db2.gz FNRVHCPXWOJGQS-GFCCVEGCSA-N 1 0 429.567 4.686 10 0 IJAERO CC1(C)O[C@]23CC[C@@]4(C[C@H]2C1(C)C)[C@H]1Cc2ccc(O)c5c2[C@@]4(CC[N@@H+]1CC1CC1)[C@H]3O5 ZINC000077285009 556998441 /nfs/dbraw/zinc/99/84/41/556998441.db2.gz MFRSJMQUIFQWSF-WISSNNGISA-N 1 0 435.608 4.805 10 0 in-vitro IJAERO CC[N@@H+]1CCC[C@H]1CNCc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000022936906 557053058 /nfs/dbraw/zinc/05/30/58/557053058.db2.gz AWCMMNZYTDSWDP-FQEVSTJZSA-N 1 0 433.390 4.611 10 0 IJAERO COc1ccccc1CC[NH2+]Cc1cc(Br)cc(Br)c1OC ZINC000013719094 557387867 /nfs/dbraw/zinc/38/78/67/557387867.db2.gz FWVCUNCSCSMJJN-UHFFFAOYSA-N 1 0 429.152 4.561 10 0 IJAERO O=C(c1ccc(F)cc1)N1C[C@@H](c2cccc(F)c2)[C@H](C[N@@H+]2CCc3ccccc3C2)C1 ZINC000105042384 557473554 /nfs/dbraw/zinc/47/35/54/557473554.db2.gz MQRODZAUSHHQMY-BVAGGSTKSA-N 1 0 432.514 4.879 10 0 IJAERO CC1(C)O[C@]23CC[C@@]4(C[C@@H]2C1(C)C)[C@H]1Cc2ccc(O)c5c2[C@@]4(CC[N@@H+]1CC1CC1)[C@H]3O5 ZINC000038800261 557603572 /nfs/dbraw/zinc/60/35/72/557603572.db2.gz MFRSJMQUIFQWSF-HITWJPLNSA-N 1 0 435.608 4.805 10 0 in-vitro IJAERO CC(C)[C@H](c1nc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)no1)N1C[C@@H](C)O[C@H](C)C1 ZINC000170615975 569146711 /nfs/dbraw/zinc/14/67/11/569146711.db2.gz FHFGGLNBNXQHRZ-MBOZVWFJSA-N 1 0 444.576 4.568 10 0 IJAERO O=C(Cn1cc(-c2nnc(C[NH+]3CCCCC3)o2)c2ccccc21)NC1CCCCCC1 ZINC000033129333 569584630 /nfs/dbraw/zinc/58/46/30/569584630.db2.gz KSEOQJYHGOYWHP-UHFFFAOYSA-N 1 0 435.572 4.516 10 0 IJAERO CC(=O)C1(c2ccccc2)CC[NH+](Cc2cccc(C(=O)NCc3ccccc3)c2)CC1 ZINC000034684965 519366110 /nfs/dbraw/zinc/36/61/10/519366110.db2.gz RDYMOESVMMEWTK-UHFFFAOYSA-N 1 0 426.560 4.739 10 0 IJAERO CC(=O)Nc1ccc2nc(C[N@@H+](CCc3ccccc3)C[C@H]3CCCN(C)C3)ccc2c1 ZINC000012449002 519734923 /nfs/dbraw/zinc/73/49/23/519734923.db2.gz UIPHMKNFKMVDHO-QHCPKHFHSA-N 1 0 430.596 4.580 10 0 IJAERO CCCOc1c(Cl)cc(Cl)cc1C[NH2+]CCSc1nnnn1-c1ccccc1 ZINC000020930304 520296813 /nfs/dbraw/zinc/29/68/13/520296813.db2.gz HKEMXALUWZAQLB-UHFFFAOYSA-N 1 0 438.384 4.640 10 0 IJAERO COc1cc(C[N@@H+]2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc2c1OCO2 ZINC000020906627 522376490 /nfs/dbraw/zinc/37/64/90/522376490.db2.gz PNHVSZYFJPSUOP-IBGZPJMESA-N 1 0 435.499 4.708 10 0 IJAERO COc1cc(OC)c(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3ccc(F)c(F)c3)C2)c(OC)c1 ZINC000035941410 522794217 /nfs/dbraw/zinc/79/42/17/522794217.db2.gz NGGUMROWKXXEBO-MRXNPFEDSA-N 1 0 443.494 4.760 10 0 IJAERO O=C(NC[C@H]1CCC2(CC[NH+](CCCc3ccccc3)CC2)O1)c1cc2ccccc2[nH]1 ZINC000011964050 526588008 /nfs/dbraw/zinc/58/80/08/526588008.db2.gz OXCGRILDWDNJCJ-HSZRJFAPSA-N 1 0 431.580 4.544 10 0 IJAERO CCC(=O)Nc1c2ccc(C[NH+]3CCC(c4ccccc4)CC3)nc2sc1C(=O)OC ZINC000011790760 556355597 /nfs/dbraw/zinc/35/55/97/556355597.db2.gz CKXQKGONZNFDIH-UHFFFAOYSA-N 1 0 437.565 4.811 10 0 IJAERO CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@H](c2ccc(Br)c(Br)c2)C1 ZINC000675053641 568872783 /nfs/dbraw/zinc/87/27/83/568872783.db2.gz JOTHTFHAURFSLT-RISCZKNCSA-N 1 0 434.172 4.529 10 0 IJAERO O=C(c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1)N1CCCC1 ZINC000036072202 569586757 /nfs/dbraw/zinc/58/67/57/569586757.db2.gz UVFRBSBALJREHC-UHFFFAOYSA-N 1 0 446.526 4.776 10 0 IJAERO CC(C)(C)c1ccc(Cn2cccc2C[N@H+](C[C@H](O)COCc2ccco2)C2CC2)cc1 ZINC000035840671 519034002 /nfs/dbraw/zinc/03/40/02/519034002.db2.gz FQTJOYITJDMZRX-VWLOTQADSA-N 1 0 436.596 4.969 10 0 IJAERO CCCOc1c(Br)cc(C[NH2+]C[C@@H]2CCCN2CC)cc1Br ZINC000020967581 520289350 /nfs/dbraw/zinc/28/93/50/520289350.db2.gz OAZOIYTUJWDGJG-AWEZNQCLSA-N 1 0 434.216 4.574 10 0 IJAERO C[N@H+](CCc1ccccc1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccccn3)C2)cc1 ZINC000020539464 522953432 /nfs/dbraw/zinc/95/34/32/522953432.db2.gz PGNKHVQTGSARBF-VWLOTQADSA-N 1 0 443.591 4.687 10 0 IJAERO COc1cc(C[NH2+]CCCCCO)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013726865 556293491 /nfs/dbraw/zinc/29/34/91/556293491.db2.gz CSGDYXJPNDKBMC-UHFFFAOYSA-N 1 0 442.781 4.942 10 0 IJAERO CCOc1cc(C[NH2+]CCCn2ccnc2)cc(Br)c1OCc1ccccc1 ZINC000010314017 556330540 /nfs/dbraw/zinc/33/05/40/556330540.db2.gz MCTKVHIDVNVDTJ-UHFFFAOYSA-N 1 0 444.373 4.803 10 0 IJAERO COc1cccc(CN2C[C@@H]3C[C@@H](c4ccc(OC)c5ccccc54)[N@@H+]4CCC[C@@]34C2=O)c1 ZINC000012025047 556387402 /nfs/dbraw/zinc/38/74/02/556387402.db2.gz BCCQPKIIWQBDCF-ATZAZFCXSA-N 1 0 442.559 4.795 10 0 IJAERO O=C1c2cccc3cccc(c32)C(=O)N1CCCCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000028048372 556442957 /nfs/dbraw/zinc/44/29/57/556442957.db2.gz YRLGDQQCBAODSH-UHFFFAOYSA-N 1 0 441.575 4.818 10 0 IJAERO C[C@@H](CNC(=O)c1ccoc1)Oc1ccc(C[N@H+](C)Cc2ccc3ncccc3c2)cc1 ZINC000014973634 556467827 /nfs/dbraw/zinc/46/78/27/556467827.db2.gz UPXWCWYWLFUGEB-IBGZPJMESA-N 1 0 429.520 4.657 10 0 IJAERO O=C1CC[C@@H]2C[N@@H+](Cc3ccccc3C(F)(F)F)CC[C@@H]2N1CCc1ccccc1F ZINC000011880806 556668470 /nfs/dbraw/zinc/66/84/70/556668470.db2.gz XRJIKFPQTGDNMH-KNQAVFIVSA-N 1 0 434.477 4.900 10 0 IJAERO COCCCNc1nc(C[N@@H+]2CCC[C@@H](c3nc4ccccc4o3)C2)nc2ccc(C)cc21 ZINC000012041926 557525286 /nfs/dbraw/zinc/52/52/86/557525286.db2.gz XIXOPHKMZQDGFR-LJQANCHMSA-N 1 0 445.567 4.907 10 0 IJAERO CCC(=O)OCC1(N(C(=O)CC)c2ccccc2)CC[NH+](CCc2cccs2)CC1 ZINC000028021197 563050129 /nfs/dbraw/zinc/05/01/29/563050129.db2.gz KHFYORAPFSIOIB-UHFFFAOYSA-N 1 0 428.598 4.522 10 0 IJAERO CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CC[NH+]([C@@H]2CCSC2)CC1 ZINC000011881436 523952052 /nfs/dbraw/zinc/95/20/52/523952052.db2.gz XNYMGECCKLJTOT-CTNGQTDRSA-N 1 0 432.630 4.788 10 0 IJAERO Cc1c(C)n(Cc2ccccc2)c2ncnc(OC3CC[NH+](Cc4cccnc4)CC3)c12 ZINC000072335990 525685295 /nfs/dbraw/zinc/68/52/95/525685295.db2.gz PPIOFHDONIELRC-UHFFFAOYSA-N 1 0 427.552 4.535 10 0 IJAERO COc1cc(C[NH2+]CCCN2CCCC2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013727644 556293774 /nfs/dbraw/zinc/29/37/74/556293774.db2.gz YBXGRXNZWORROE-UHFFFAOYSA-N 1 0 437.367 4.683 10 0 IJAERO O=C(CCCc1ccccc1)Nc1cccc(N2CCC([NH2+]Cc3cccnc3)CC2)c1 ZINC000011909701 556374671 /nfs/dbraw/zinc/37/46/71/556374671.db2.gz GQHPMALXRBMBMN-UHFFFAOYSA-N 1 0 428.580 4.802 10 0 IJAERO CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1[NH+]1CCCC1 ZINC000000538367 562918126 /nfs/dbraw/zinc/91/81/26/562918126.db2.gz NYKCGQQJNVPOLU-KCZVDYSFSA-N 1 0 425.400 4.560 10 0 in-vitro IJAERO CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@]2(CCCO2)C[C@@H]1[NH+]1CCCC1 ZINC000003875229 562939169 /nfs/dbraw/zinc/93/91/69/562939169.db2.gz NYKCGQQJNVPOLU-RZUBCFFCSA-N 1 0 425.400 4.560 10 0 in-man IJAERO Clc1ccc2c(c1)nccc2-c1cnn2cc(-c3ccc(N4CC[NH2+]CC4)cc3)cnc12 ZINC000040879536 563109760 /nfs/dbraw/zinc/10/97/60/563109760.db2.gz LLRZZTDAMODKCV-UHFFFAOYSA-N 1 0 440.938 4.675 10 0 IJAERO CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@@H](c2ccc(Br)c(Br)c2)C1 ZINC000675053642 568872608 /nfs/dbraw/zinc/87/26/08/568872608.db2.gz JOTHTFHAURFSLT-SMDDNHRTSA-N 1 0 434.172 4.529 10 0 IJAERO CC(C)CC(=O)Nc1ccnn1C1CC[NH+](Cc2ccc3cc(Cl)ccc3n2)CC1 ZINC000012318462 519609128 /nfs/dbraw/zinc/60/91/28/519609128.db2.gz YGDWMDYKIXAZEX-UHFFFAOYSA-N 1 0 425.964 4.906 10 0 IJAERO COC(=O)c1sc2nc(C[NH+]3CCCCC3)ccc2c1NC(=O)c1ccc(C)s1 ZINC000012243841 522435338 /nfs/dbraw/zinc/43/53/38/522435338.db2.gz CCTVSBVFHQBROX-UHFFFAOYSA-N 1 0 429.567 4.691 10 0 IJAERO COc1cc(C[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876335 522456009 /nfs/dbraw/zinc/45/60/09/522456009.db2.gz QNHFJSCXMNBYCR-LLVKDONJSA-N 1 0 449.172 4.814 10 0 IJAERO O=C(CC[C@H]1CCC[N@H+](Cc2ccc3ccccc3c2)C1)N1CCN(c2ccccn2)CC1 ZINC000020905532 526570256 /nfs/dbraw/zinc/57/02/56/526570256.db2.gz YZWSUFGYALWLTQ-HSZRJFAPSA-N 1 0 442.607 4.576 10 0 IJAERO COc1cc(C[NH2+]CCCN2CCCC2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000013727647 556293847 /nfs/dbraw/zinc/29/38/47/556293847.db2.gz OSGJWCLPXMFEFH-UHFFFAOYSA-N 1 0 437.367 4.683 10 0 IJAERO O=C(Nc1ccnn1C1CC[NH+](Cc2ccc3ccccc3n2)CC1)c1cccc(F)c1 ZINC000011937515 556379537 /nfs/dbraw/zinc/37/95/37/556379537.db2.gz LDMSZTRPEZHCRN-UHFFFAOYSA-N 1 0 429.499 4.660 10 0 IJAERO O=C1NCCN1CC[N@H+]1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 ZINC000013452432 556654784 /nfs/dbraw/zinc/65/47/84/556654784.db2.gz PFOLMILRZUSKJO-UHFFFAOYSA-N 1 0 438.934 4.537 10 0 IJAERO CCC[NH+](CCC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(C)cc1)S2 ZINC000095556280 563181529 /nfs/dbraw/zinc/18/15/29/563181529.db2.gz GXHIGQGWYQGHIN-KQWNVCNZSA-N 1 0 437.609 4.932 10 0 IJAERO CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@H](c2ccc(Br)c(Br)c2)C1 ZINC000675053639 568872679 /nfs/dbraw/zinc/87/26/79/568872679.db2.gz JOTHTFHAURFSLT-FZMZJTMJSA-N 1 0 434.172 4.529 10 0 IJAERO CCc1ccc([C@@H](CN2C(=O)CS[C@@H]2c2cc(Cl)c(OC)c(OC)c2)[NH+](C)C)cc1 ZINC000009884156 569150187 /nfs/dbraw/zinc/15/01/87/569150187.db2.gz WYPMAPWMXVPYNI-AUSIDOKSSA-N 1 0 449.016 4.797 10 0 IJAERO COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3[NH2+]Cc2nc3ccccc3nc2C)cc1 ZINC000012385358 523353475 /nfs/dbraw/zinc/35/34/75/523353475.db2.gz OOQSQJBUYBCIET-QHCPKHFHSA-N 1 0 427.552 4.936 10 0 IJAERO C[C@H](CNC(=O)c1cccnc1)Oc1ccc(C[NH+]2CCC(c3ccccc3)CC2)cc1 ZINC000012099885 524468598 /nfs/dbraw/zinc/46/85/98/524468598.db2.gz FKPUZFSDCPVJMM-OAQYLSRUSA-N 1 0 429.564 4.659 10 0 IJAERO O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CC[NH+](Cc2cccc(OCCO)c2)CC1 ZINC000012298053 527309512 /nfs/dbraw/zinc/30/95/12/527309512.db2.gz NPGOZFKEDOKRCR-UHFFFAOYSA-N 1 0 448.538 4.715 10 0 IJAERO C[C@@H]1CCCC[C@H]1[N@H+](C)C1CCN(CCCNC(=O)/C=C/c2ccccc2Cl)CC1 ZINC000020241408 556549186 /nfs/dbraw/zinc/54/91/86/556549186.db2.gz FLDUIORQSZUCFH-CLKZLRPASA-N 1 0 432.052 4.834 10 0 IJAERO CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@@H](c2cc(Br)cc(Br)c2)C1 ZINC000675052510 557850304 /nfs/dbraw/zinc/85/03/04/557850304.db2.gz ATOZDHYUBPOHHU-ZIAGYGMSSA-N 1 0 434.172 4.529 10 0 IJAERO O=C(c1ccc(F)cc1)C1CC[NH+](CCc2ccc(I)cc2)CC1 ZINC000013473854 562988522 /nfs/dbraw/zinc/98/85/22/562988522.db2.gz CHWGPAKCKQJKJN-UHFFFAOYSA-N 1 0 437.296 4.568 10 0 IJAERO CC(C)(C)OC(=O)N1CC[C@@H]([NH3+])C[C@H]1c1cc(Br)cc(Br)c1 ZINC000675054424 568875067 /nfs/dbraw/zinc/87/50/67/568875067.db2.gz NOHBMCPEYSJRGV-KGLIPLIRSA-N 1 0 434.172 4.611 10 0 IJAERO Cc1ccccc1N1CC[NH+]([C@@H]2CCCN(CC3=Cc4cc(Cl)ccc4OC3)C2)CC1 ZINC000020254977 569358514 /nfs/dbraw/zinc/35/85/14/569358514.db2.gz AMOFSDRYSWLKGJ-XMMPIXPASA-N 1 0 438.015 4.711 10 0 IJAERO Cc1cc2c(ccnc2N2CCC[C@H](C(=O)NCCC[N@@H+](C)C3CCCCC3)C2)s1 ZINC000033299647 569584607 /nfs/dbraw/zinc/58/46/07/569584607.db2.gz AYTCOLMBIVCGDA-IBGZPJMESA-N 1 0 428.646 4.592 10 0 IJAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc1OC ZINC000020932807 520290148 /nfs/dbraw/zinc/29/01/48/520290148.db2.gz XTDWXDKLDFXYBO-UHFFFAOYSA-N 1 0 438.362 4.596 10 0 IJAERO COCC[N@@H+]1CC[C@@H](CN(C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443131 523860803 /nfs/dbraw/zinc/86/08/03/523860803.db2.gz JHZZWTYHSIKNTC-QHCPKHFHSA-N 1 0 432.612 4.556 10 0 IJAERO Cc1ccc(Oc2nc(-c3ccccc3)ncc2C(=O)NCC[C@H]2CCC[N@H+]2C)cc1C ZINC000034922047 525479290 /nfs/dbraw/zinc/47/92/90/525479290.db2.gz LEYHYHMMHSBQLP-OAQYLSRUSA-N 1 0 430.552 4.767 10 0 IJAERO O=C(Nc1ccc(N2CCC([NH2+]CCCc3cccnc3)CC2)cc1)c1ccccc1F ZINC000012152416 527221400 /nfs/dbraw/zinc/22/14/00/527221400.db2.gz AMQCCAHZNYHIFG-UHFFFAOYSA-N 1 0 432.543 4.664 10 0 IJAERO CCOc1cc(C[NH2+]CCCN2CCCC2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013727974 556294267 /nfs/dbraw/zinc/29/42/67/556294267.db2.gz ZRURUQILNJTMJK-UHFFFAOYSA-N 1 0 430.976 4.728 10 0 IJAERO CCOc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729574 556294351 /nfs/dbraw/zinc/29/43/51/556294351.db2.gz HULOIBQUTBDPGT-UHFFFAOYSA-N 1 0 445.567 4.912 10 0 IJAERO COC(=O)c1sc2nc(C[N@H+](C)[C@@H](C)c3cccs3)ccc2c1NC(=O)C1CC1 ZINC000064093650 556822788 /nfs/dbraw/zinc/82/27/88/556822788.db2.gz FNRVHCPXWOJGQS-LBPRGKRZSA-N 1 0 429.567 4.686 10 0 IJAERO CCOc1c(Br)cc(Br)cc1C[NH2+]CCc1ccccc1OC ZINC000013719090 557387836 /nfs/dbraw/zinc/38/78/36/557387836.db2.gz HCGYPWDXWOAMEL-UHFFFAOYSA-N 1 0 443.179 4.951 10 0 IJAERO CCc1ccc([C@H](CN2C(=O)CS[C@@H]2c2cc(Cl)c(OC)c(OC)c2)[NH+](C)C)cc1 ZINC000009884157 569150229 /nfs/dbraw/zinc/15/02/29/569150229.db2.gz WYPMAPWMXVPYNI-WMZHIEFXSA-N 1 0 449.016 4.797 10 0 IJAERO CCCOc1c(C[NH2+]CCc2ccc(OC)c(OC)c2)cc(Br)cc1OC ZINC000020934172 520291855 /nfs/dbraw/zinc/29/18/55/520291855.db2.gz XBLQFSJFFBHJGK-UHFFFAOYSA-N 1 0 438.362 4.596 10 0 IJAERO COc1cc(Br)cc(C[NH2+]C[C@H](O)c2ccccc2)c1OCc1ccccc1 ZINC000020476823 522027565 /nfs/dbraw/zinc/02/75/65/522027565.db2.gz JKOFAUDBCZFEJM-NRFANRHFSA-N 1 0 442.353 4.860 10 0 IJAERO COc1ccc(C[NH+]2CCC(n3nccc3NC(=O)Nc3ccccc3C)CC2)cc1OC ZINC000012456275 524025204 /nfs/dbraw/zinc/02/52/04/524025204.db2.gz WIJUIHUJHYIFTN-UHFFFAOYSA-N 1 0 449.555 4.690 10 0 IJAERO Cc1ccc(COc2ccc3ccccc3c2C[NH2+]CCCSc2nnnn2C)cc1 ZINC000020874273 524630483 /nfs/dbraw/zinc/63/04/83/524630483.db2.gz QQUHHCNWZAKVIF-UHFFFAOYSA-N 1 0 433.581 4.523 10 0 IJAERO CCOc1cc(C[NH2+]CCCOC)cc(Br)c1OCc1ccccc1F ZINC000013722355 556290966 /nfs/dbraw/zinc/29/09/66/556290966.db2.gz KOWWSJKFDTUUHW-UHFFFAOYSA-N 1 0 426.326 4.692 10 0 IJAERO COc1ccc([C@@H]2C[N@H+](Cc3ccco3)C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000247941738 556648513 /nfs/dbraw/zinc/64/85/13/556648513.db2.gz NHQQEBDVIDPHDH-NVQXNPDNSA-N 1 0 436.527 4.692 10 0 IJAERO CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@@]2(CCCO2)C[C@H]1[NH+]1CCCC1 ZINC000007997524 562948790 /nfs/dbraw/zinc/94/87/90/562948790.db2.gz NYKCGQQJNVPOLU-SJBKTWHCSA-N 1 0 425.400 4.560 10 0 in-vitro IJAERO Cc1ccccc1N1CC[NH+]([C@H]2CCCN(CC3=Cc4cc(Cl)ccc4OC3)C2)CC1 ZINC000020254979 569358439 /nfs/dbraw/zinc/35/84/39/569358439.db2.gz AMOFSDRYSWLKGJ-DEOSSOPVSA-N 1 0 438.015 4.711 10 0 IJAERO COc1cc(C[N@@H+]2CCC[C@@H](C(=O)c3ccc4c5c(cccc53)CC4)C2)cc(OC)c1O ZINC000012707222 522375122 /nfs/dbraw/zinc/37/51/22/522375122.db2.gz UMGNQHACORYUCH-HXUWFJFHSA-N 1 0 431.532 4.756 10 0 IJAERO Cc1ccc(COc2ccccc2C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1 ZINC000020873685 524630281 /nfs/dbraw/zinc/63/02/81/524630281.db2.gz PQRLZRGPZHZQJX-UHFFFAOYSA-N 1 0 445.592 4.822 10 0 IJAERO Cc1c(C[NH2+]CCN2CCOCC2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000020477776 525724115 /nfs/dbraw/zinc/72/41/15/525724115.db2.gz WCECOSTXIVIDJD-UHFFFAOYSA-N 1 0 432.395 4.727 10 0 IJAERO O=C(c1ccc(F)cc1)N1C[C@H](C[N@@H+]2CCc3ccccc3C2)[C@@H](c2cccc(F)c2)C1 ZINC000034698252 555812070 /nfs/dbraw/zinc/81/20/70/555812070.db2.gz MQRODZAUSHHQMY-JYFHCDHNSA-N 1 0 432.514 4.879 10 0 IJAERO COc1ccc(N(C(=O)CC(C)C)C2CC[NH+](Cc3cc(OC)ccc3OC)CC2)cc1 ZINC000034682790 555817141 /nfs/dbraw/zinc/81/71/41/555817141.db2.gz ZGLYMXJSQNNEOA-UHFFFAOYSA-N 1 0 440.584 4.756 10 0 IJAERO COc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3ccnc4ccccc34)C2)c(OC)c1 ZINC000011821740 556658500 /nfs/dbraw/zinc/65/85/00/556658500.db2.gz HOWHEDXVIOKFEL-FQEVSTJZSA-N 1 0 447.579 4.561 10 0 IJAERO O=C(c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2)N1CCC([NH+]2CCCCC2)CC1 ZINC000003064152 562932457 /nfs/dbraw/zinc/93/24/57/562932457.db2.gz XIWDABQQELXJPA-ULJHMMPZSA-N 1 0 447.604 4.862 10 0 IJAERO O=c1oc(CC[NH+]2CCN(c3cc(Cl)cc(Cl)c3)CC2)c(-c2ccc(F)cc2)o1 ZINC000027903421 132226076 /nfs/dbraw/zinc/22/60/76/132226076.db2.gz CHBCOFGEUAAGNS-UHFFFAOYSA-N 1 0 437.298 4.710 10 0 IJAERO CC(C)(C)c1ccc(Cn2cccc2C[N@H+](C[C@@H](O)COCc2ccco2)C2CC2)cc1 ZINC000035840673 519033645 /nfs/dbraw/zinc/03/36/45/519033645.db2.gz FQTJOYITJDMZRX-RUZDIDTESA-N 1 0 436.596 4.969 10 0 IJAERO CCOc1cc(C[NH2+]CCCOC)cc(Br)c1OCc1ccc(F)cc1 ZINC000013722345 556290978 /nfs/dbraw/zinc/29/09/78/556290978.db2.gz VLMVTACLJLJCPS-UHFFFAOYSA-N 1 0 426.326 4.692 10 0 IJAERO CCOc1cc(C[NH2+]CCCN2CCCC2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013727631 556293739 /nfs/dbraw/zinc/29/37/39/556293739.db2.gz JQPIEQJVJKRHPM-UHFFFAOYSA-N 1 0 434.939 4.559 10 0 IJAERO Brc1ccc(-c2ccc(C[NH2+]CCCn3ccnc3)o2)c(Br)c1 ZINC000013730772 556295595 /nfs/dbraw/zinc/29/55/95/556295595.db2.gz HKTNYYDCAWQZBO-UHFFFAOYSA-N 1 0 439.151 4.848 10 0 IJAERO CC(C)[C@H](c1nc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)no1)N1C[C@@H](C)O[C@@H](C)C1 ZINC000170615973 569146802 /nfs/dbraw/zinc/14/68/02/569146802.db2.gz FHFGGLNBNXQHRZ-FUHIMQAGSA-N 1 0 444.576 4.568 10 0 IJAERO COc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(OC)c5ccccc54)[N@@H+]4CCC[C@@]34C2=O)cc1 ZINC000012464280 524041164 /nfs/dbraw/zinc/04/11/64/524041164.db2.gz YQDIFUPZFLMDIQ-ATZAZFCXSA-N 1 0 442.559 4.795 10 0 IJAERO C[C@@H](CNC(=O)c1cccnc1)Oc1ccc(C[NH+]2CCC(c3ccccc3)CC2)cc1 ZINC000012099884 524725450 /nfs/dbraw/zinc/72/54/50/524725450.db2.gz FKPUZFSDCPVJMM-NRFANRHFSA-N 1 0 429.564 4.659 10 0 IJAERO Cc1nn(-c2ccccc2)c2c1-c1sc(C(=O)NCCC[N@H+]3CCC[C@@H](C)C3)cc1CC2 ZINC000021043371 527550163 /nfs/dbraw/zinc/55/01/63/527550163.db2.gz MVYLGWLACNVSMM-GOSISDBHSA-N 1 0 448.636 4.860 10 0 IJAERO C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4cccs4)n32)CC[N@@H+]1Cc1ccsc1 ZINC000034708011 555822443 /nfs/dbraw/zinc/82/24/43/555822443.db2.gz YXXPPLPXPHRFNR-MRXNPFEDSA-N 1 0 446.605 4.778 10 0 IJAERO COc1ccc([C@H]2C[N@H+](Cc3ccco3)C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699342 555832010 /nfs/dbraw/zinc/83/20/10/555832010.db2.gz NHQQEBDVIDPHDH-BKMJKUGQSA-N 1 0 436.527 4.692 10 0 IJAERO COc1cc(C[NH2+]CCCN2CCCC2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000013727799 556293790 /nfs/dbraw/zinc/29/37/90/556293790.db2.gz NERXQRMUERKIIK-UHFFFAOYSA-N 1 0 437.367 4.683 10 0 IJAERO COCCN(Cc1ccc2cc(F)ccc2n1)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011817600 556359872 /nfs/dbraw/zinc/35/98/72/556359872.db2.gz MLPFOLUBYOWWON-NRFANRHFSA-N 1 0 447.598 4.702 10 0 IJAERO CCOc1c(Br)cc(C[NH2+]CCc2ccccc2OC)cc1Br ZINC000013719392 557387813 /nfs/dbraw/zinc/38/78/13/557387813.db2.gz JPCSUBFHYDYHQV-UHFFFAOYSA-N 1 0 443.179 4.951 10 0 IJAERO Cc1cccc(N2CC[NH+](CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1Cl ZINC000027724919 563046002 /nfs/dbraw/zinc/04/60/02/563046002.db2.gz WGYVTXHNBSFBAM-UHFFFAOYSA-N 1 0 427.976 4.514 10 0 IJAERO Cc1cc(-c2ccccn2)cc2nnc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nc12 ZINC000028702756 563061617 /nfs/dbraw/zinc/06/16/17/563061617.db2.gz HWGLMIBKWILESK-UHFFFAOYSA-N 1 0 426.524 4.613 10 0 IJAERO CC(C)(C)OC(=O)N[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1c1ccc(Br)cc1 ZINC000299805526 568758176 /nfs/dbraw/zinc/75/81/76/568758176.db2.gz SGFSTWXCDSEANF-PMACEKPBSA-N 1 0 431.374 4.942 10 0 IJAERO CCc1ccc([C@H](CN2C(=O)CS[C@H]2c2cc(Cl)c(OC)c(OC)c2)[NH+](C)C)cc1 ZINC000009884154 569150253 /nfs/dbraw/zinc/15/02/53/569150253.db2.gz WYPMAPWMXVPYNI-CVDCTZTESA-N 1 0 449.016 4.797 10 0 IJAERO Nc1nccnc1N1CC[NH+](CCC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1 ZINC000031596588 132226198 /nfs/dbraw/zinc/22/61/98/132226198.db2.gz BSASZPPXGNLNRC-UHFFFAOYSA-N 1 0 449.602 4.606 10 0 IJAERO COc1cc(C[N@@H+]2CCC[C@@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc2c1OCO2 ZINC000020906625 522375577 /nfs/dbraw/zinc/37/55/77/522375577.db2.gz PNHVSZYFJPSUOP-LJQANCHMSA-N 1 0 435.499 4.708 10 0 IJAERO COc1cc(C[N@@H+]2CCC[C@H](C(=O)c3ccc4c5c(cccc53)CC4)C2)cc(OC)c1O ZINC000012707231 522378183 /nfs/dbraw/zinc/37/81/83/522378183.db2.gz UMGNQHACORYUCH-FQEVSTJZSA-N 1 0 431.532 4.756 10 0 IJAERO CCn1cc(C[NH+]2CCC(C(=O)NCCCN(C)c3ccccc3)CC2)c2ccccc21 ZINC000035527069 523368798 /nfs/dbraw/zinc/36/87/98/523368798.db2.gz MGADAHBWFVBBGV-UHFFFAOYSA-N 1 0 432.612 4.516 10 0 IJAERO COc1cc(C[NH2+]CCCn2ccnc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000010314033 556330507 /nfs/dbraw/zinc/33/05/07/556330507.db2.gz FSRCAFDTEFGZOS-UHFFFAOYSA-N 1 0 448.336 4.552 10 0 IJAERO CC(C)C[NH+]1CCC(O)(c2ccc3oc(C(=O)Nc4ccc(F)c(F)c4)cc3c2)CC1 ZINC000014966241 556465700 /nfs/dbraw/zinc/46/57/00/556465700.db2.gz CZTKWFSZPGESRB-UHFFFAOYSA-N 1 0 428.479 4.903 10 0 IJAERO COCCCNc1nc(C[N@@H+]2CCC[C@H](c3nc4ccccc4o3)C2)nc2ccc(C)cc21 ZINC000012041929 557525373 /nfs/dbraw/zinc/52/53/73/557525373.db2.gz XIXOPHKMZQDGFR-IBGZPJMESA-N 1 0 445.567 4.907 10 0 IJAERO C[C@@H]1CCCC[C@@H]1[N@H+](C)C1CCN(CCCNC(=O)/C=C/c2ccccc2Cl)CC1 ZINC000005057773 562943818 /nfs/dbraw/zinc/94/38/18/562943818.db2.gz FLDUIORQSZUCFH-LPYADNKSSA-N 1 0 432.052 4.834 10 0 IJAERO CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@@H](c2ccc(Br)c(Br)c2)C1 ZINC000675053636 568872737 /nfs/dbraw/zinc/87/27/37/568872737.db2.gz JOTHTFHAURFSLT-BXUZGUMPSA-N 1 0 434.172 4.529 10 0 IJAERO CCc1ccc([C@@H](CN2C(=O)CS[C@H]2c2cc(Cl)c(OC)c(OC)c2)[NH+](C)C)cc1 ZINC000009884152 569150255 /nfs/dbraw/zinc/15/02/55/569150255.db2.gz WYPMAPWMXVPYNI-XXBNENTESA-N 1 0 449.016 4.797 10 0 IJAERO