smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1N1CC[NH+](CCCCNC(=S)Nc2cc(C)cc(C)c2)CC1 ZINC000004364601 132271731 /nfs/dbraw/zinc/27/17/31/132271731.db2.gz AMTCTGUJDAILLK-UHFFFAOYSA-N 1 0 426.630 4.201 50 0 IIAARO CCOc1ccc(C[NH+]2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1 ZINC000004707032 132272782 /nfs/dbraw/zinc/27/27/82/132272782.db2.gz RMMQDNOITGEYJK-UHFFFAOYSA-N 1 0 435.612 4.263 50 0 IIAARO Cc1ccc(N2CC[NH+](CCc3nc4cc(NC(=O)CC(C)C)ccc4n3C)CC2)cc1 ZINC000005340074 132275336 /nfs/dbraw/zinc/27/53/36/132275336.db2.gz QHSPMLSHOKTBFI-UHFFFAOYSA-N 1 0 433.600 4.231 50 0 IIAARO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2)CC1 ZINC000006288071 132276917 /nfs/dbraw/zinc/27/69/17/132276917.db2.gz RLKHTMDJFMUGEW-UHFFFAOYSA-N 1 0 438.984 4.372 50 0 IIAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1 ZINC000008912789 132297552 /nfs/dbraw/zinc/29/75/52/132297552.db2.gz OGGBZMBDRQUOSH-UHFFFAOYSA-N 1 0 443.592 4.048 50 0 IIAARO Cc1nnc2c(NCCC[NH+]3CCN(c4cc(Cl)ccc4C)CC3)nc3ccccc3n12 ZINC000009405598 132314962 /nfs/dbraw/zinc/31/49/62/132314962.db2.gz VRUXELHDTOCBEQ-UHFFFAOYSA-N 1 0 449.990 4.172 50 0 IIAARO COc1ccc2cc3cc(C(=O)Nc4ccccc4N4CC[NH+](C)CC4)sc3nc2c1 ZINC000009561533 132321587 /nfs/dbraw/zinc/32/15/87/132321587.db2.gz WXKFNEHFLQMSBR-UHFFFAOYSA-N 1 0 432.549 4.462 50 0 IIAARO CC(=O)N[C@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000014879874 519698061 /nfs/dbraw/zinc/69/80/61/519698061.db2.gz WYVHNOKIWDNRCP-XMMPIXPASA-N 1 0 431.584 4.227 50 0 IIAARO CC(=O)Nc1ccc(-c2cc(C(=O)NCC[C@H](C)[NH+]3CCCC3)c3ccccc3n2)cc1 ZINC000021662916 519707826 /nfs/dbraw/zinc/70/78/26/519707826.db2.gz XTCLHWLBSTXQJW-SFHVURJKSA-N 1 0 430.552 4.464 50 0 IIAARO CC(C)NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000035907815 519716504 /nfs/dbraw/zinc/71/65/04/519716504.db2.gz LZQUGPRWUMASCB-RBBKRZOGSA-N 1 0 431.502 4.093 50 0 IIAARO CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000013048997 519798264 /nfs/dbraw/zinc/79/82/64/519798264.db2.gz UNNCITIJUFOXEZ-GHTZIAJQSA-N 1 0 448.394 4.139 50 0 IIAARO CC(C)[C@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1ccc(F)cc1 ZINC000021317185 519820653 /nfs/dbraw/zinc/82/06/53/519820653.db2.gz LJMOKQCOGPFRGF-RXVVDRJESA-N 1 0 437.437 4.419 50 0 IIAARO CC(C)c1nc(CNCc2ccc(OC[C@H](O)C[N@H+](C)Cc3ccccc3)cc2)cs1 ZINC000012704803 519863549 /nfs/dbraw/zinc/86/35/49/519863549.db2.gz CKVWESMYPLAJIR-HSZRJFAPSA-N 1 0 439.625 4.428 50 0 IIAARO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2cc(OC)cc(OC)c2)CC1 ZINC000012226616 520457772 /nfs/dbraw/zinc/45/77/72/520457772.db2.gz FPYHIYCBCNOEIP-UHFFFAOYSA-N 1 0 427.541 4.318 50 0 IIAARO CCOC(=O)C1(C[C@@H]2CCCCO2)CC[NH+](Cc2cc(F)ccc2-n2cccn2)CC1 ZINC000012749954 520463410 /nfs/dbraw/zinc/46/34/10/520463410.db2.gz LCEZHSAFZVIPCZ-NRFANRHFSA-N 1 0 429.536 4.116 50 0 IIAARO CC[NH+](CC)CCNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 ZINC000012571155 520685462 /nfs/dbraw/zinc/68/54/62/520685462.db2.gz VSRVJCGCKGSIRV-UHFFFAOYSA-N 1 0 444.539 4.025 50 0 IIAARO CCOc1cc(CN2CCC[C@@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2)ccc1OC ZINC000020774109 520697860 /nfs/dbraw/zinc/69/78/60/520697860.db2.gz JKLKPJRVNABPGT-HSZRJFAPSA-N 1 0 427.564 4.020 50 0 IIAARO CC[NH+](CC)CCn1c(C)c(C)c2c3nc(-c4ccccc4Br)nn3cnc21 ZINC000021801860 520714361 /nfs/dbraw/zinc/71/43/61/520714361.db2.gz JGXBZRYSIRLQIP-UHFFFAOYSA-N 1 0 441.377 4.467 50 0 IIAARO CCOc1ccc(-c2cc(C(=O)NCCCN3CC[NH+](CC)CC3)c3ccccc3n2)cc1 ZINC000020682301 520804549 /nfs/dbraw/zinc/80/45/49/520804549.db2.gz UGPIPLKAPNQGSE-UHFFFAOYSA-N 1 0 446.595 4.058 50 0 IIAARO C=C1C(NCCC[N@H+](Cc2ccccc2)C(C)C)=NS(=O)(=O)C1c1ccc(C)cc1 ZINC000020465587 520842288 /nfs/dbraw/zinc/84/22/88/520842288.db2.gz ZHEQLAAVKMEGHJ-UHFFFAOYSA-N 1 0 425.598 4.358 50 0 IIAARO CCN(C[C@H]1CCC[N@H+](CCc2cccc(OC)c2)C1)C(=O)c1n[nH]c2ccc(C)cc21 ZINC000012444612 521264187 /nfs/dbraw/zinc/26/41/87/521264187.db2.gz WRLDCXBFMFNRKW-NRFANRHFSA-N 1 0 434.584 4.297 50 0 IIAARO CCN(Cc1ccncc1)C(=O)c1ccccc1OC1CC[NH+](Cc2ccccn2)CC1 ZINC000012303121 521419054 /nfs/dbraw/zinc/41/90/54/521419054.db2.gz KTQIULYOKZPHEQ-UHFFFAOYSA-N 1 0 430.552 4.182 50 0 IIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1)C(c1ccc(F)cc1)=N2 ZINC000035372701 521584687 /nfs/dbraw/zinc/58/46/87/521584687.db2.gz FAPWAUFTMPROTG-UHFFFAOYSA-N 1 0 442.535 4.350 50 0 IIAARO CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)C[NH2+]CCc1ccc(OC)cc1 ZINC000012565256 521609430 /nfs/dbraw/zinc/60/94/30/521609430.db2.gz WXNYBENKDQVZNP-UHFFFAOYSA-N 1 0 438.549 4.371 50 0 IIAARO CCCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21 ZINC000020677536 521628860 /nfs/dbraw/zinc/62/88/60/521628860.db2.gz KMOVPXRIXRMJSI-UHFFFAOYSA-N 1 0 425.964 4.099 50 0 IIAARO CC[NH+]1CCN(CCOc2ccc3c(c2)oc(C)c(-c2ccc(Cl)cc2)c3=O)CC1 ZINC000020589904 521683642 /nfs/dbraw/zinc/68/36/42/521683642.db2.gz INFFBEDVHAXQAJ-UHFFFAOYSA-N 1 0 426.944 4.438 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1 ZINC000009355154 521699508 /nfs/dbraw/zinc/69/95/08/521699508.db2.gz KYKKXNVJHYOVPS-UHFFFAOYSA-N 1 0 440.657 4.248 50 0 IIAARO COCCc1ncc(C[N@@H+]2CCC[C@H](C(=O)Nc3cccc(-c4cccc(C)c4)c3)C2)cn1 ZINC000012441177 522035708 /nfs/dbraw/zinc/03/57/08/522035708.db2.gz WQHCFAGHENURJQ-DEOSSOPVSA-N 1 0 444.579 4.492 50 0 IIAARO COc1cc(C(=O)N(CCC[NH+](C)C)c2nc3c(cccc3F)s2)cc(OC)c1OC ZINC000012140989 522063983 /nfs/dbraw/zinc/06/39/83/522063983.db2.gz WNQDOEUAPYYGQU-UHFFFAOYSA-N 1 0 447.532 4.060 50 0 IIAARO CN(C)c1ccccc1C(=O)NC[C@H]1CCC2(CC[NH+](CCCc3ccccc3)CC2)O1 ZINC000011840812 522288784 /nfs/dbraw/zinc/28/87/84/522288784.db2.gz OGKUYEVFZAUMTE-HSZRJFAPSA-N 1 0 435.612 4.129 50 0 IIAARO COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)C2CC(C)(C)[NH2+]C(C)(C)C2)no1 ZINC000012572013 522561562 /nfs/dbraw/zinc/56/15/62/522561562.db2.gz OSQAQDRWGKSZRG-UHFFFAOYSA-N 1 0 435.952 4.297 50 0 IIAARO CN(CC1CC[NH+](CCc2ccc(F)cc2)CC1)C(=O)c1cc(-c2ccsc2)n[nH]1 ZINC000012445540 522658143 /nfs/dbraw/zinc/65/81/43/522658143.db2.gz QAHLHLKCCOOBQE-UHFFFAOYSA-N 1 0 426.561 4.304 50 0 IIAARO COc1cc2c(cc1C[NH+]1CCC([C@]3(C)NC(=O)NC3=O)CC1)oc(C)c2-c1ccccc1 ZINC000012245991 522997854 /nfs/dbraw/zinc/99/78/54/522997854.db2.gz VCJHVCCKRGCULF-SANMLTNESA-N 1 0 447.535 4.227 50 0 IIAARO COc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)c3n2CCC3)cc1 ZINC000017251494 523143656 /nfs/dbraw/zinc/14/36/56/523143656.db2.gz ROEJZMGZLFIQBQ-UHFFFAOYSA-O 1 0 449.531 4.299 50 0 IIAARO COC(=O)Cn1cc(C[NH2+][C@H](C)c2cnn(-c3ccc(OC)cc3)c2C)c2ccccc21 ZINC000012320120 523398383 /nfs/dbraw/zinc/39/83/83/523398383.db2.gz JDFPWVHGABWCNC-QGZVFWFLSA-N 1 0 432.524 4.168 50 0 IIAARO COc1ccc(C(=O)N2CCC([NH+]3CCC(C(=O)Nc4ccc(C)c(C)c4)CC3)CC2)cc1 ZINC000034912098 523622788 /nfs/dbraw/zinc/62/27/88/523622788.db2.gz RBDUZEGVNWLDMV-UHFFFAOYSA-N 1 0 449.595 4.267 50 0 IIAARO COc1ccc(C(=O)NC2CC2)c(OC2CC[NH+](Cc3cccc4ncccc34)CC2)c1 ZINC000012303264 523685140 /nfs/dbraw/zinc/68/51/40/523685140.db2.gz DAGUMMGPXYQWAO-UHFFFAOYSA-N 1 0 431.536 4.179 50 0 IIAARO CC[C@@]1(C2CC[NH+](CC[C@@H](C)c3ccc(C)o3)CC2)NC(=O)N(Cc2ccccn2)C1=O ZINC000012246913 523734600 /nfs/dbraw/zinc/73/46/00/523734600.db2.gz MLXBOHFCTACWAB-CJAUYULYSA-N 1 0 438.572 4.089 50 0 IIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(F)c1)C(c1ccc(F)cc1)=N2 ZINC000035372724 523786365 /nfs/dbraw/zinc/78/63/65/523786365.db2.gz WYZJEHGDYBFXBK-UHFFFAOYSA-N 1 0 446.498 4.099 50 0 IIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1F)C(c1ccc(Cl)cc1)=N2 ZINC000035372775 523788656 /nfs/dbraw/zinc/78/86/56/523788656.db2.gz TYIGWLTYMCSOSX-UHFFFAOYSA-N 1 0 444.963 4.474 50 0 IIAARO CCc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+]([C@H](C)c2ccccc2)CC3)cc1 ZINC000020467798 523974638 /nfs/dbraw/zinc/97/46/38/523974638.db2.gz SXRMZFHVKYFOMZ-QGZVFWFLSA-N 1 0 448.592 4.182 50 0 IIAARO COc1ccc(C[NH2+]Cc2cccn2-c2nnc(N3CCCCCC3)s2)c(OC)c1 ZINC000020576871 524073231 /nfs/dbraw/zinc/07/32/31/524073231.db2.gz BPZDCURQCKMQAS-UHFFFAOYSA-N 1 0 427.574 4.016 50 0 IIAARO COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CCC[NH+](C)C)CC1=O ZINC000021172135 524218680 /nfs/dbraw/zinc/21/86/80/524218680.db2.gz REQXZYXJAYTZLV-INIZCTEOSA-N 1 0 426.948 4.171 50 0 IIAARO C[C@@H]1CCC[N@H+](CCCNC(=O)CN2c3ccccc3S/C(=C\c3ccccc3)C2=O)C1 ZINC000020726757 524222585 /nfs/dbraw/zinc/22/25/85/524222585.db2.gz PIAJTFPSARAPJL-JJWXFRNXSA-N 1 0 449.620 4.405 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CC(C)C)[NH2+][C@]12C(=O)Nc1c2cccc1C ZINC000012890018 524239326 /nfs/dbraw/zinc/23/93/26/524239326.db2.gz RXZBQXCFHAPIPY-GXYVPTEVSA-N 1 0 441.959 4.467 50 0 biogenic IIAARO COc1ccccc1N1CC[NH+](C[C@@H](O)CO[C@@H](c2ccccc2)c2ccccc2C)CC1 ZINC000012537772 524557503 /nfs/dbraw/zinc/55/75/03/524557503.db2.gz YIMBZOACTGEHEX-YWEHKCAJSA-N 1 0 446.591 4.293 50 0 IIAARO C[C@H](Cc1cccc(C(F)(F)F)c1)[NH+]1CCC(n2cc(C(=O)N3CCCCC3)nn2)CC1 ZINC000011871232 524710351 /nfs/dbraw/zinc/71/03/51/524710351.db2.gz PSHFFPVEDLNDEU-QGZVFWFLSA-N 1 0 449.521 4.191 50 0 IIAARO COc1ccc(OC)c(NC(=O)N(C)C[C@@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)c1 ZINC000012298659 524855165 /nfs/dbraw/zinc/85/51/65/524855165.db2.gz BGJBKPDLYXUISV-IBGZPJMESA-N 1 0 429.536 4.261 50 0 IIAARO Cc1ccccc1C[NH+]1CCC(CN(C[C@H]2CCCO2)C(=O)CCc2cccnc2)CC1 ZINC000011820822 525135197 /nfs/dbraw/zinc/13/51/97/525135197.db2.gz DCDCIEZBSZDHDI-AREMUKBSSA-N 1 0 435.612 4.242 50 0 IIAARO C[C@H](NC(=O)[C@H]1Cc2ccccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12)c1ccccc1 ZINC000035869752 525186210 /nfs/dbraw/zinc/18/62/10/525186210.db2.gz DXJUHIVEXNDUNR-IDNYDCHQSA-N 1 0 425.576 4.427 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc(OCc3c(C)noc3C)cc2)[NH+]2CCCC2)cc1 ZINC000012635626 525186529 /nfs/dbraw/zinc/18/65/29/525186529.db2.gz FGTHHNJITRHTHG-RUZDIDTESA-N 1 0 449.551 4.446 50 0 IIAARO Cc1ccccc1NC(=O)Nc1ccnn1C1CC[NH+](C2CSCCSC2)CC1 ZINC000011878211 525256222 /nfs/dbraw/zinc/25/62/22/525256222.db2.gz HFTGGUPVWYBXPJ-UHFFFAOYSA-N 1 0 431.631 4.321 50 0 IIAARO C[C@H](NC(=S)Nc1cccc(Br)c1)[C@@H](c1ccccc1)N1CC[NH+](C)CC1 ZINC000022031406 525275592 /nfs/dbraw/zinc/27/55/92/525275592.db2.gz SVUPCISOJZVYMW-JXFKEZNVSA-N 1 0 447.446 4.113 50 0 IIAARO C[C@@H](NC(=O)c1ccc(N2CCC([NH2+]CCc3ccccn3)CC2)cc1)c1ccccc1 ZINC000012243207 525329670 /nfs/dbraw/zinc/32/96/70/525329670.db2.gz ZAUIAVXLFZQHST-OAQYLSRUSA-N 1 0 428.580 4.374 50 0 IIAARO Cc1c(C[NH+]2CCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)cnn1C ZINC000012445483 525701836 /nfs/dbraw/zinc/70/18/36/525701836.db2.gz IXDQVOASAVIZNN-UHFFFAOYSA-N 1 0 428.540 4.123 50 0 IIAARO COc1cccc(N2C(=O)c3ccccc3/C(=C\NC[C@@H](c3cccs3)[NH+](C)C)C2=O)c1 ZINC000020664578 526141972 /nfs/dbraw/zinc/14/19/72/526141972.db2.gz GUPSYCXHTUQPLE-VAZXNAHHSA-N 1 0 447.560 4.177 50 0 IIAARO Cc1nn2c(nc(-c3ccccc3)cc2N2CC[NH+](CCO)CC2)c1-c1ccc(Cl)cc1 ZINC000012421725 526310145 /nfs/dbraw/zinc/31/01/45/526310145.db2.gz AABXBSJGAAZODL-UHFFFAOYSA-N 1 0 447.970 4.139 50 0 IIAARO O=C(c1cc(-c2cccnc2)n(-c2ccc(F)cc2)n1)N1CCC([NH+]2CCCCC2)CC1 ZINC000021885693 526593336 /nfs/dbraw/zinc/59/33/36/526593336.db2.gz SYFFRZNWOLBQJX-UHFFFAOYSA-N 1 0 433.531 4.164 50 0 IIAARO O=C(c1cc(C2CC2)on1)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012467949 526602805 /nfs/dbraw/zinc/60/28/05/526602805.db2.gz ZCPWJGMZOXQEKA-OAQYLSRUSA-N 1 0 441.547 4.225 50 0 IIAARO O=C(c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1)N1CCOc2ccccc2C1 ZINC000012434745 526708386 /nfs/dbraw/zinc/70/83/86/526708386.db2.gz XEPJUOHEFHOSPB-UHFFFAOYSA-N 1 0 443.547 4.160 50 0 IIAARO Clc1ccc(-c2csc3ncnc(NC[C@H]([C@@H]4CCOC4)[NH+]4CCOCC4)c23)cc1 ZINC000012859304 526934884 /nfs/dbraw/zinc/93/48/84/526934884.db2.gz USBPIGJHSVFZRS-VQIMIIECSA-N 1 0 444.988 4.161 50 0 IIAARO O=C(Cc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2cnn(-c3ccccc3)c2)CC1 ZINC000012579029 527283592 /nfs/dbraw/zinc/28/35/92/527283592.db2.gz FITGARLEXVDIMR-UHFFFAOYSA-N 1 0 440.551 4.087 50 0 IIAARO FC(F)(F)c1nnc2ccc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)nn21 ZINC000012376016 527691700 /nfs/dbraw/zinc/69/17/00/527691700.db2.gz UBXRLUWHHGXCOU-UHFFFAOYSA-N 1 0 438.457 4.055 50 0 IIAARO Cc1nn(C)cc1[C@@H](C)NC(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012459442 527696164 /nfs/dbraw/zinc/69/61/64/527696164.db2.gz YYRXIBBNPKBYHB-HXUWFJFHSA-N 1 0 446.595 4.305 50 0 IIAARO CC[NH+](CC)CC(=O)Nc1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1 ZINC000000856187 555571058 /nfs/dbraw/zinc/57/10/58/555571058.db2.gz IDLSUCMFSLRXEC-UHFFFAOYSA-N 1 0 428.330 4.238 50 0 IIAARO C[C@@H](O)c1ccc(-c2ccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)o2)cc1 ZINC000009193991 556254122 /nfs/dbraw/zinc/25/41/22/556254122.db2.gz GDLGKCXTBUMQPP-QGZVFWFLSA-N 1 0 435.553 4.248 50 0 IIAARO CC[NH+](CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)S2 ZINC000004466038 556309467 /nfs/dbraw/zinc/30/94/67/556309467.db2.gz FCJRCPSCZFSQEQ-DEDYPNTBSA-N 1 0 429.973 4.497 50 0 IIAARO O=C(Cn1c2ccccc2nc1SC(F)F)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000032747794 556316642 /nfs/dbraw/zinc/31/66/42/556316642.db2.gz RSHOMQYPPLZMBG-UHFFFAOYSA-N 1 0 430.524 4.132 50 0 IIAARO COc1cc(C(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)cc(OC)c1Br ZINC000032761947 556331604 /nfs/dbraw/zinc/33/16/04/556331604.db2.gz MPRRANYJGDKVTB-CQSZACIVSA-N 1 0 439.375 4.095 50 0 IIAARO COCCN(Cc1c(C)nn(C(C)C)c1C)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011662017 556343527 /nfs/dbraw/zinc/34/35/27/556343527.db2.gz QZJDIFANILZEQY-HSZRJFAPSA-N 1 0 438.660 4.409 50 0 IIAARO CN(CC1CC[NH+](CCc2cccc(C(F)(F)F)c2)CC1)C(=O)CCc1ccncc1 ZINC000011665409 556346075 /nfs/dbraw/zinc/34/60/75/556346075.db2.gz HTTFOXQBZQIKPG-UHFFFAOYSA-N 1 0 433.518 4.446 50 0 IIAARO CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[NH2+][C@@H](Cn1ccnc1)C(C)(C)C ZINC000011820048 556361995 /nfs/dbraw/zinc/36/19/95/556361995.db2.gz YDZMSTIJFIUXGJ-QFIPXVFZSA-N 1 0 444.583 4.008 50 0 IIAARO Cc1cccnc1C[C@H](C)NC(=O)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000011843845 556367042 /nfs/dbraw/zinc/36/70/42/556367042.db2.gz HIGLNQAHUCCQIM-NRFANRHFSA-N 1 0 444.579 4.189 50 0 IIAARO O=C1CC[C@@H](CC[NH2+]CCOc2ccc(F)cc2)N1Cc1ccccc1OC(F)(F)F ZINC000011910092 556374630 /nfs/dbraw/zinc/37/46/30/556374630.db2.gz LSTGLWKTUDPMBM-SFHVURJKSA-N 1 0 440.437 4.274 50 0 IIAARO COc1ccccc1CCNC(=O)[C@H]1CC12CC[NH+](Cc1ccc3ncccc3c1)CC2 ZINC000011912694 556375549 /nfs/dbraw/zinc/37/55/49/556375549.db2.gz PPASBEVCAMPGQE-HSZRJFAPSA-N 1 0 429.564 4.204 50 0 IIAARO CCOC(=O)C1(Cc2cccc(OC)c2)CC[NH+](Cc2ccc(OC)c(OC)c2)CC1 ZINC000011934741 556377999 /nfs/dbraw/zinc/37/79/99/556377999.db2.gz MDIXUDJWURYUAR-UHFFFAOYSA-N 1 0 427.541 4.100 50 0 IIAARO O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H]([NH2+]CCc1cccnc1)CC3 ZINC000011982801 556383569 /nfs/dbraw/zinc/38/35/69/556383569.db2.gz IAONSIPEVMALID-OAQYLSRUSA-N 1 0 444.604 4.175 50 0 IIAARO C[C@@H](NC(=O)c1ccco1)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000012005129 556386263 /nfs/dbraw/zinc/38/62/63/556386263.db2.gz YZHHYDFEEKEVPC-LJQANCHMSA-N 1 0 441.535 4.087 50 0 IIAARO Cc1cc(C)c(C(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](C3Cc4ccccc4C3)CC2)o1 ZINC000012026362 556387799 /nfs/dbraw/zinc/38/77/99/556387799.db2.gz DFWLBCJPMBIWPI-VWLOTQADSA-N 1 0 436.596 4.397 50 0 IIAARO OC[C@@]1(Cc2ccc(F)cc2F)CCC[N@H+](Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000012053062 556393139 /nfs/dbraw/zinc/39/31/39/556393139.db2.gz GOGYDIJEXXDSLB-XMMPIXPASA-N 1 0 425.479 4.364 50 0 IIAARO C[N@@H+]1CCC[C@@H](CN(CCc2ccccc2)C(=O)CCc2nc(-c3ccccc3)no2)C1 ZINC000012057058 556394538 /nfs/dbraw/zinc/39/45/38/556394538.db2.gz GOMMEZFAVPNSPB-JOCHJYFZSA-N 1 0 432.568 4.082 50 0 IIAARO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2ccc(OC)c(OC)c2)CC1 ZINC000012072445 556396051 /nfs/dbraw/zinc/39/60/51/556396051.db2.gz KYPAMKKPWGLZRZ-UHFFFAOYSA-N 1 0 427.541 4.318 50 0 IIAARO CCC(=O)c1ccc(OC[C@@H](O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000014238431 556400231 /nfs/dbraw/zinc/40/02/31/556400231.db2.gz JEAIKYLDUVSQGX-RBBKRZOGSA-N 1 0 425.525 4.017 50 0 IIAARO COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C(F)(F)F)cc3)[NH+](C)C)no2)cc1 ZINC000032622927 556410259 /nfs/dbraw/zinc/41/02/59/556410259.db2.gz RFNPXXVGFGYPJD-LJQANCHMSA-N 1 0 433.430 4.402 50 0 IIAARO CC1CC[NH+]([C@@H](CNC(=O)Cc2csc(-c3ccccn3)n2)c2cccs2)CC1 ZINC000032841478 556427201 /nfs/dbraw/zinc/42/72/01/556427201.db2.gz KYGGUFYZLHXSKB-IBGZPJMESA-N 1 0 426.611 4.399 50 0 IIAARO COc1ccc([C@@H](CNC(=O)C2c3ccccc3Oc3ccccc32)[NH+](C)C)cc1OC ZINC000013096457 556457018 /nfs/dbraw/zinc/45/70/18/556457018.db2.gz RBJAQSWSZYSGBQ-HXUWFJFHSA-N 1 0 432.520 4.361 50 0 IIAARO O=c1c2c3c(sc2ncn1Cc1cc2ccccc2s1)C[C@@H]([NH2+]Cc1ccon1)CC3 ZINC000014996403 556477976 /nfs/dbraw/zinc/47/79/76/556477976.db2.gz OWSBNUNIPHEVQC-HNNXBMFYSA-N 1 0 448.573 4.356 50 0 IIAARO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2cccn2-c2ccccn2)CC1 ZINC000015072600 556497021 /nfs/dbraw/zinc/49/70/21/556497021.db2.gz TYNBBHXDINKZOB-UHFFFAOYSA-N 1 0 433.552 4.487 50 0 IIAARO CCC[NH2+]CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OCC)cc1)CC[C@@H](C)C2 ZINC000004554386 556503119 /nfs/dbraw/zinc/50/31/19/556503119.db2.gz IMBOPHXYSXFLKR-OAHLLOKOSA-N 1 0 429.586 4.462 50 0 IIAARO COc1cc(C[NH2+]CCCN2CCOCC2)ccc1OCc1c(Cl)cccc1Cl ZINC000013566319 556519182 /nfs/dbraw/zinc/51/91/82/556519182.db2.gz VGUONZVFUMPZAB-UHFFFAOYSA-N 1 0 439.383 4.393 50 0 IIAARO COc1ccccc1[C@@H](CNC(=O)c1ccc(Cl)cc1N1CCCC1=O)[NH+]1CCCC1 ZINC000032902423 556536179 /nfs/dbraw/zinc/53/61/79/556536179.db2.gz WQDNEHHASUEPEX-OAQYLSRUSA-N 1 0 441.959 4.042 50 0 IIAARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc(OC(=O)c4cccs4)c2)N3)C1 ZINC000015947171 556568050 /nfs/dbraw/zinc/56/80/50/556568050.db2.gz YRSHDPJYNKEGEX-LJQANCHMSA-N 1 0 439.562 4.261 50 0 IIAARO CC[NH+](CC)CCCNC(=O)c1nn2c(nc(-c3ccco3)cc2C(F)(F)F)c1Cl ZINC000002987493 556578572 /nfs/dbraw/zinc/57/85/72/556578572.db2.gz KCGYXWBWHBVWJD-UHFFFAOYSA-N 1 0 443.857 4.123 50 0 IIAARO CC[NH+]1CCN(c2c(CN(Cc3ccco3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836380 556583070 /nfs/dbraw/zinc/58/30/70/556583070.db2.gz AQLHUEJPMYSPSX-UHFFFAOYSA-N 1 0 439.579 4.465 50 0 IIAARO CC[NH+]1CCN(CCCN(Cc2ccco2)C(=S)Nc2cccc(Cl)c2C)CC1 ZINC000022939353 556587274 /nfs/dbraw/zinc/58/72/74/556587274.db2.gz VQEOEOBHWYDDAJ-UHFFFAOYSA-N 1 0 435.037 4.468 50 0 IIAARO Cc1c(C(=O)N2CCC(C)CC2)nnn1-c1cccc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000071889500 556608435 /nfs/dbraw/zinc/60/84/35/556608435.db2.gz NHEDBALUAUQZEA-UHFFFAOYSA-N 1 0 429.568 4.006 50 0 IIAARO COc1ccccc1-n1cc(C[NH2+][C@H]2CCCN(c3ccc(C(F)(F)F)cn3)C2)cn1 ZINC000039541893 556629504 /nfs/dbraw/zinc/62/95/04/556629504.db2.gz ADMCPVXWVFUHIT-SFHVURJKSA-N 1 0 431.462 4.053 50 0 IIAARO COc1ccc(Cn2c(C)cc(O)c([C@H](c3ccncc3)[NH+]3CCC(C)CC3)c2=O)cc1 ZINC000038545811 556650567 /nfs/dbraw/zinc/65/05/67/556650567.db2.gz VEHMPIFFULMLDR-VWLOTQADSA-N 1 0 433.552 4.136 50 0 IIAARO C[C@H](NC(=O)c1ccc(OCC(F)(F)F)cc1)c1cc(F)ccc1N1CC[NH+](C)CC1 ZINC000060344460 556714606 /nfs/dbraw/zinc/71/46/06/556714606.db2.gz CFYYNWZFSAPPHB-HNNXBMFYSA-N 1 0 439.453 4.010 50 0 IIAARO CCn1c2ccccc2nc1CN(CCOC)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000019222990 556716238 /nfs/dbraw/zinc/71/62/38/556716238.db2.gz UNSBLPXESLAUPH-JOCHJYFZSA-N 1 0 446.639 4.384 50 0 IIAARO COc1ccc(-c2nn(-c3ccccc3F)cc2C[N@@H+]2CCC[C@H](c3nncn3C)C2)cc1 ZINC000019227017 556716983 /nfs/dbraw/zinc/71/69/83/556716983.db2.gz MXNKUQZYWCAANX-IBGZPJMESA-N 1 0 446.530 4.195 50 0 IIAARO CC(C)[NH+]1CCC(N2CCN(Cc3sc4ccccc4c3Cl)C[C@@H]2CCO)CC1 ZINC000019227933 556717355 /nfs/dbraw/zinc/71/73/55/556717355.db2.gz YPHFAJHRKHJJGN-IBGZPJMESA-N 1 0 436.065 4.296 50 0 IIAARO Cc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)CCc3ccc(F)c(F)c3)C2)CC1 ZINC000055089459 556733897 /nfs/dbraw/zinc/73/38/97/556733897.db2.gz BYHFTQHGXYDQSF-OAQYLSRUSA-N 1 0 427.539 4.019 50 0 IIAARO O=C(c1cccnc1N1CCC[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC1)N1CCCCC1 ZINC000078904369 556736367 /nfs/dbraw/zinc/73/63/67/556736367.db2.gz GCBRZASPPNEIIU-UHFFFAOYSA-N 1 0 446.517 4.439 50 0 IIAARO Cc1cc(C)c(C(=O)N2CCC[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)[nH]1 ZINC000055254017 556739009 /nfs/dbraw/zinc/73/90/09/556739009.db2.gz SUPRIRAIXCXYRE-FQEVSTJZSA-N 1 0 434.506 4.077 50 0 IIAARO CCS(=O)(=O)Nc1cccc(N2CCC([NH2+][C@@H](C)Cn3ccc4ccccc43)CC2)c1 ZINC000055280878 556739433 /nfs/dbraw/zinc/73/94/33/556739433.db2.gz BOUWMBBADMXVQI-IBGZPJMESA-N 1 0 440.613 4.050 50 0 IIAARO CCS(=O)(=O)Nc1cccc(N2CCC([NH2+][C@H](C)Cn3ccc4ccccc43)CC2)c1 ZINC000055280880 556739495 /nfs/dbraw/zinc/73/94/95/556739495.db2.gz BOUWMBBADMXVQI-LJQANCHMSA-N 1 0 440.613 4.050 50 0 IIAARO COCC[N@H+](C)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1cccc(Cl)c1 ZINC000055325415 556740070 /nfs/dbraw/zinc/74/00/70/556740070.db2.gz LHHPWMIIXPVOJA-UHFFFAOYSA-N 1 0 447.944 4.067 50 0 IIAARO C[C@H](CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)[NH+]1CCC(C)CC1 ZINC000058024030 556754853 /nfs/dbraw/zinc/75/48/53/556754853.db2.gz HVOUTZYDDZITHV-XXBNENTESA-N 1 0 442.003 4.438 50 0 IIAARO O=C(C[C@H]1OC(=O)c2ccccc21)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000058169350 556767777 /nfs/dbraw/zinc/76/77/77/556767777.db2.gz GLNTZZRKANFBLO-RUZDIDTESA-N 1 0 441.531 4.249 50 0 IIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)[C@@H]1COc2ccccc2C1 ZINC000058170338 556768019 /nfs/dbraw/zinc/76/80/19/556768019.db2.gz NFZBXAMTRRDAON-QHCPKHFHSA-N 1 0 427.548 4.199 50 0 IIAARO CC[N@H+](Cc1ccc(C(=O)N[C@H](C)c2ccc(OCCOC)c(OC)c2)cc1)C(C)C ZINC000058278151 556777265 /nfs/dbraw/zinc/77/72/65/556777265.db2.gz HQEMWGJVDNFAQH-LJQANCHMSA-N 1 0 428.573 4.442 50 0 IIAARO CC(=O)c1c(C)cc(C)c(C[N@@H+]2CCC[C@@H](CNS(=O)(=O)c3ccc(C)cc3)C2)c1C ZINC000058379614 556784385 /nfs/dbraw/zinc/78/43/85/556784385.db2.gz CXEYPIDSWDKHRE-QFIPXVFZSA-N 1 0 442.625 4.313 50 0 IIAARO COc1ccc(-n2c(SCC(=O)c3ccc[nH]3)nnc2[C@@H](C)N2CCCCC2)cc1 ZINC000005635828 556841262 /nfs/dbraw/zinc/84/12/62/556841262.db2.gz SXWBGHKXNRWQJE-MRXNPFEDSA-N 1 0 425.558 4.126 50 0 IIAARO COc1cccc(NC(=O)Cn2cc(-c3nnc(C[NH+]4CCCCC4)o3)c3ccccc32)c1 ZINC000033129330 556868375 /nfs/dbraw/zinc/86/83/75/556868375.db2.gz RDQWYBISOJBPSK-UHFFFAOYSA-N 1 0 445.523 4.325 50 0 IIAARO COc1cccc(CN(C)N2c3ccccc3[C@](CC[NH+](C)C)(c3ccccc3)C2=O)c1 ZINC000071767364 556887431 /nfs/dbraw/zinc/88/74/31/556887431.db2.gz UMHDBQCLOXQIBK-MHZLTWQESA-N 1 0 429.564 4.327 50 0 IIAARO COc1ccc(C[N@@H+]2CCN(Cc3c[nH]nc3-c3cc(C)ccc3C)C[C@@H]2CCO)cc1C ZINC000019788086 556914045 /nfs/dbraw/zinc/91/40/45/556914045.db2.gz ZRLBYEBJYLBWIF-DEOSSOPVSA-N 1 0 448.611 4.079 50 0 IIAARO O=C(CC[NH+]1CCN(Cc2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1 ZINC000019925579 556944525 /nfs/dbraw/zinc/94/45/25/556944525.db2.gz RWUIVHVVFWEECH-UHFFFAOYSA-N 1 0 429.564 4.412 50 0 IIAARO Cc1cccc(-n2cc(C[N@H+]3CCC[C@H](c4nncn4C)C3)c(-c3cccc(F)c3)n2)c1 ZINC000020233830 557001983 /nfs/dbraw/zinc/00/19/83/557001983.db2.gz VVVKUNWFEDGICD-FQEVSTJZSA-N 1 0 430.531 4.495 50 0 IIAARO O=C(CC[NH+]1CCN(Cc2cn3ccccc3n2)CC1)Nc1ccccc1-c1ccccc1 ZINC000022921921 557047740 /nfs/dbraw/zinc/04/77/40/557047740.db2.gz MZNILMXRISEFSR-UHFFFAOYSA-N 1 0 439.563 4.148 50 0 IIAARO O[C@H](COc1ccc(Cl)cc1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022925044 557048042 /nfs/dbraw/zinc/04/80/42/557048042.db2.gz VQHAOQQISZFQJS-DEOSSOPVSA-N 1 0 436.983 4.487 50 0 IIAARO CC(C)C(=O)N[C@H](C)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3Cl)o1)CC2 ZINC000023144780 557067925 /nfs/dbraw/zinc/06/79/25/557067925.db2.gz LFQUPXCXQWLTSP-MRXNPFEDSA-N 1 0 441.963 4.083 50 0 IIAARO COc1ccccc1-n1c(=S)n(CN(C)C2CC[NH+](C)CC2)nc1-c1cccs1 ZINC000023408658 557090996 /nfs/dbraw/zinc/09/09/96/557090996.db2.gz ZKTQXXZWKQKJLF-UHFFFAOYSA-N 1 0 429.615 4.124 50 0 IIAARO COc1ccc(-c2csc3nc(C)nc(N4CCN(c5cc[nH+]cc5)CC4)c23)cc1OC ZINC000024761836 557164631 /nfs/dbraw/zinc/16/46/31/557164631.db2.gz OYCBKEUWBLYVGV-UHFFFAOYSA-N 1 0 447.564 4.406 50 0 IIAARO CC[NH+]1CCN(c2ccccc2NC(=O)CCc2c(C)nc3c(cnn3C(C)C)c2C)CC1 ZINC000025726616 557223644 /nfs/dbraw/zinc/22/36/44/557223644.db2.gz VFTCIXIJKXHDIN-UHFFFAOYSA-N 1 0 448.615 4.342 50 0 IIAARO Cc1ccc(S(=O)(=O)C2(C(=O)NCCC[N@@H+](C)Cc3ccccc3)CCCC2)cc1C ZINC000032765991 557315585 /nfs/dbraw/zinc/31/55/85/557315585.db2.gz ZKEXJCIJHPLQPS-UHFFFAOYSA-N 1 0 442.625 4.028 50 0 IIAARO Cc1ccc(C[N@@H+]2CC[C@H](CNC(=O)C3CCN(c4nc5cc(C)ccc5[nH]4)CC3)C2)cc1 ZINC000033070896 557323684 /nfs/dbraw/zinc/32/36/84/557323684.db2.gz KSOSGHVHPJEUBA-JOCHJYFZSA-N 1 0 445.611 4.034 50 0 IIAARO CC(C)n1nccc1NC(=O)[C@H](C)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023468048 557361488 /nfs/dbraw/zinc/36/14/88/557361488.db2.gz UPZLVSFFGZDKCL-NRFANRHFSA-N 1 0 431.584 4.198 50 0 IIAARO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1I ZINC000014242819 557433551 /nfs/dbraw/zinc/43/35/51/557433551.db2.gz RRSUHDYTYSQWKY-UHFFFAOYSA-N 1 0 434.321 4.207 50 0 IIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C)n1nc(C)c2sc3ccccc3c2c1=O ZINC000103708802 557440940 /nfs/dbraw/zinc/44/09/40/557440940.db2.gz YVKDZHZNDVCQAL-ROUUACIJSA-N 1 0 440.613 4.251 50 0 IIAARO CC(C)c1nc(C[N@@H+]2C[C@H]3CCC[C@@]3(c3nc(-c4cccnc4)no3)C2)c2ccccn21 ZINC000225424594 557721982 /nfs/dbraw/zinc/72/19/82/557721982.db2.gz ZUVAAPCODDKMAT-KBMIEXCESA-N 1 0 428.540 4.456 50 0 IIAARO C[NH+](C)CCN(Cc1c(-c2ccccc2)noc1N1CCCC1)C(=O)c1ccc(F)cc1 ZINC000096486850 557806930 /nfs/dbraw/zinc/80/69/30/557806930.db2.gz DQAYTRHIRHIHSZ-UHFFFAOYSA-N 1 0 436.531 4.285 50 0 IIAARO CC1CC[NH+](C[C@@H]2CCCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)C2)CC1 ZINC000242001093 557847302 /nfs/dbraw/zinc/84/73/02/557847302.db2.gz VCXWAGJDHWAJAF-INIZCTEOSA-N 1 0 436.478 4.340 50 0 IIAARO CCOC(=O)N1CCC(N(CC[NH+](C)C)C(=S)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000015961290 563020523 /nfs/dbraw/zinc/02/05/23/563020523.db2.gz VIZXAANBTVHNEM-UHFFFAOYSA-N 1 0 447.432 4.175 50 0 IIAARO OCC[C@H]1CN(Cc2cnc(-c3cccc4ccccc43)nc2)CC[N@@H+]1C1CCCCC1 ZINC000019790229 563022949 /nfs/dbraw/zinc/02/29/49/563022949.db2.gz LDTYNCRAEFZYDJ-DEOSSOPVSA-N 1 0 430.596 4.498 50 0 IIAARO CC(C)OC[C@@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104984492 568622889 /nfs/dbraw/zinc/62/28/89/568622889.db2.gz VDEXVGMLLYYPSC-FCHUYYIVSA-N 1 0 434.939 4.260 50 0 IIAARO Cc1cccc(NC(=O)NC(=O)C[NH2+]C2(c3ccc(Br)cc3)CCC2)c1C ZINC000048332940 568625667 /nfs/dbraw/zinc/62/56/67/568625667.db2.gz YBVDTUYMHNQRLC-UHFFFAOYSA-N 1 0 430.346 4.383 50 0 IIAARO Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC[C@H](c1cccs1)[NH+]1CCCC1 ZINC000025080146 568635558 /nfs/dbraw/zinc/63/55/58/568635558.db2.gz SQXAXTSENLMRQP-JOCHJYFZSA-N 1 0 447.608 4.447 50 0 IIAARO CN(Cc1ccon1)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1ccccc1 ZINC000299757650 568755405 /nfs/dbraw/zinc/75/54/05/568755405.db2.gz IFBVZDVGCNIVOP-YADHBBJMSA-N 1 0 425.529 4.208 50 0 IIAARO CCCCc1ccc([C@H]([NH2+]CC(=O)Nc2cc(S(C)(=O)=O)ccc2F)C(C)C)cc1 ZINC000084746838 568800897 /nfs/dbraw/zinc/80/08/97/568800897.db2.gz ZRLYVRUNVMHLNX-HSZRJFAPSA-N 1 0 434.577 4.497 50 0 IIAARO COc1ccc(-c2cc3nc(C)cc(N4CC[NH+](Cc5ccccc5)CC4)n3n2)cc1OC ZINC000015670885 568802384 /nfs/dbraw/zinc/80/23/84/568802384.db2.gz LRSXRAFFIWCKQO-UHFFFAOYSA-N 1 0 443.551 4.044 50 0 IIAARO CC[NH+]1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cc(C)ccc2OC)CC1 ZINC000015679736 568805668 /nfs/dbraw/zinc/80/56/68/568805668.db2.gz FPHKUSQMVWQITJ-UHFFFAOYSA-N 1 0 425.529 4.251 50 0 IIAARO C[C@H]1CSc2ccc(S(=O)(=O)Nc3ccc(C[NH+]4CCCCC4)cc3)cc2NC1=O ZINC000015730874 568814476 /nfs/dbraw/zinc/81/44/76/568814476.db2.gz LRZYGBLSGASCIP-INIZCTEOSA-N 1 0 445.610 4.154 50 0 IIAARO COc1ccccc1[C@@H](CNC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1)N(C)C ZINC000013013872 568901660 /nfs/dbraw/zinc/90/16/60/568901660.db2.gz RELWHIRSKBTXEW-HXUWFJFHSA-N 1 0 427.545 4.004 50 0 IIAARO O[C@H](COCCOc1ccc(Br)cc1)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000026780656 568916910 /nfs/dbraw/zinc/91/69/10/568916910.db2.gz AZQXOUMEFUAHSW-QFIPXVFZSA-N 1 0 448.401 4.160 50 0 IIAARO CC(C)c1ccc(CN(Cc2nc(C(=O)NCC[NH+](C)C)co2)Cc2ccccc2)cc1 ZINC000036073703 568946331 /nfs/dbraw/zinc/94/63/31/568946331.db2.gz JMDLAIYBBTWGSP-UHFFFAOYSA-N 1 0 434.584 4.292 50 0 IIAARO COc1cccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H](O)COc2ccccc2C)c1 ZINC000036098481 568951807 /nfs/dbraw/zinc/95/18/07/568951807.db2.gz CCXGFHGTUIZCBT-QFIPXVFZSA-N 1 0 435.520 4.174 50 0 IIAARO CC(C)OC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146316 568962024 /nfs/dbraw/zinc/96/20/24/568962024.db2.gz CXXQPONNTZEJHG-YADHBBJMSA-N 1 0 434.939 4.260 50 0 IIAARO CC(C)OC[C@@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C1CCCCC1 ZINC000036161372 568967311 /nfs/dbraw/zinc/96/73/11/568967311.db2.gz CTGVYPRVVMKBHQ-AEFFLSMTSA-N 1 0 447.645 4.030 50 0 IIAARO CCCC(=O)OC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N(CC)CC)CC1CC1 ZINC000036246105 568981647 /nfs/dbraw/zinc/98/16/47/568981647.db2.gz SCZMDTWYRCHZMS-NRFANRHFSA-N 1 0 443.588 4.104 50 0 IIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C[C@@H](O)COC ZINC000036303950 568994349 /nfs/dbraw/zinc/99/43/49/568994349.db2.gz FERBTCJAUCCKRH-OAQYLSRUSA-N 1 0 439.556 4.201 50 0 IIAARO Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@H+](CC(C)C)C[C@@H](C)O)c(C)c1 ZINC000036310108 568996278 /nfs/dbraw/zinc/99/62/78/568996278.db2.gz XSSXMLUOXYPENQ-IRLDBZIGSA-N 1 0 444.641 4.209 50 0 IIAARO CC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)CC(C)C ZINC000036309559 568996408 /nfs/dbraw/zinc/99/64/08/568996408.db2.gz KFBPRVOSTGVXRB-UGKGYDQZSA-N 1 0 448.604 4.121 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(-c2cc(N3CCCC3)ncn2)cc1 ZINC000064989306 569083026 /nfs/dbraw/zinc/08/30/26/569083026.db2.gz XQPTWLVEONRDCR-UHFFFAOYSA-N 1 0 441.579 4.138 50 0 IIAARO CC(C)C[NH+]1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C(C)C)CC1 ZINC000065241450 569120942 /nfs/dbraw/zinc/12/09/42/569120942.db2.gz HLRFGIJROMHJED-UHFFFAOYSA-N 1 0 438.597 4.015 50 0 IIAARO Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)Nc1ccc(C[NH+]2CCC(C)CC2)cc1 ZINC000065329724 569136953 /nfs/dbraw/zinc/13/69/53/569136953.db2.gz IPOWNOYPWXFGNO-UHFFFAOYSA-N 1 0 436.556 4.438 50 0 IIAARO COc1ccc(-c2nc(C)c(C(=O)NCc3ccc(C[NH+](C)C)cc3)s2)cc1OC ZINC000007437552 569140388 /nfs/dbraw/zinc/14/03/88/569140388.db2.gz ZRSMEYBPWHTZBD-UHFFFAOYSA-N 1 0 425.554 4.127 50 0 IIAARO CN(C(=O)OC(C)(C)C)[C@@]1(c2ccccc2Cl)CCCC[C@H]1[NH2+]Cc1nncn1C ZINC000170606815 569144638 /nfs/dbraw/zinc/14/46/38/569144638.db2.gz CBIBEWORTBLNID-XMSQKQJNSA-N 1 0 433.984 4.263 50 0 IIAARO C[NH+]1CCC(N(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2Cl)CC1 ZINC000170617400 569147271 /nfs/dbraw/zinc/14/72/71/569147271.db2.gz FJVQAGHRXSIDPK-UHFFFAOYSA-N 1 0 443.794 4.392 50 0 IIAARO C[C@@H](NC(=O)Cc1ccc(F)cc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1 ZINC000016891183 569165744 /nfs/dbraw/zinc/16/57/44/569165744.db2.gz RXNBHGVAWGBWGV-KBMIEXCESA-N 1 0 437.584 4.498 50 0 IIAARO C[NH+](C)CCNc1nc2nn(-c3ccccc3Cl)c(N)c2c(-c2ccc(Cl)cc2)n1 ZINC000037358476 569176144 /nfs/dbraw/zinc/17/61/44/569176144.db2.gz MBQNXLSPJONZCO-UHFFFAOYSA-N 1 0 442.354 4.345 50 0 IIAARO Cc1cccc(-n2nc3nc(NCC[NH+]4CCCCC4)nc(-c4cccc(F)c4)c3c2N)c1 ZINC000037375833 569185525 /nfs/dbraw/zinc/18/55/25/569185525.db2.gz QVSNPVZLGXXWLV-UHFFFAOYSA-N 1 0 445.546 4.410 50 0 IIAARO CCOC(=O)C1([C@H](C)[NH2+]Cc2ccc3c(n2)CCCC3)CCN(C(=O)OC(C)(C)C)CC1 ZINC000252482025 569186470 /nfs/dbraw/zinc/18/64/70/569186470.db2.gz CWVRVKPSRANLMI-SFHVURJKSA-N 1 0 445.604 4.019 50 0 IIAARO C[C@@H]1CC[C@H](O)[C@@H]([C@H]2CCCCN2Cc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)C1 ZINC000252489386 569186686 /nfs/dbraw/zinc/18/66/86/569186686.db2.gz JPUUZIVPOXBCIV-DHWLSRIRSA-N 1 0 448.654 4.365 50 0 IIAARO COc1ccc(OC)c(C[NH+]2CCC(c3nc(C)ccc3C(=O)N3CCCCC3)CC2)c1 ZINC000037554732 569200491 /nfs/dbraw/zinc/20/04/91/569200491.db2.gz GHGLPOBKSAKVOR-UHFFFAOYSA-N 1 0 437.584 4.413 50 0 IIAARO CC(=O)N[C@H](CC(=O)NCc1ccccc1C[NH+]1C[C@H](C)C[C@@H](C)C1)c1cccs1 ZINC000195529229 569204143 /nfs/dbraw/zinc/20/41/43/569204143.db2.gz VMSBKEVHWJULOK-JBYIUTFZSA-N 1 0 427.614 4.110 50 0 IIAARO O=C(CN1CCC([NH2+]Cc2ccc(-c3ccc(Br)cc3)s2)CC1)NC1CC1 ZINC000078710825 569318355 /nfs/dbraw/zinc/31/83/55/569318355.db2.gz BDRANRGSFTZHMC-UHFFFAOYSA-N 1 0 448.430 4.010 50 0 IIAARO Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)c1 ZINC000020153882 569353545 /nfs/dbraw/zinc/35/35/45/569353545.db2.gz QFPOFPYWYCXXPO-UHFFFAOYSA-N 1 0 433.625 4.133 50 0 IIAARO CC[NH+](CC)CCNC(=O)CN1C(=O)/C(=C\c2cccc(Cl)c2)Sc2ccccc21 ZINC000020181019 569355235 /nfs/dbraw/zinc/35/52/35/569355235.db2.gz JRSYQZHGEMDTPQ-RCCKNPSSSA-N 1 0 444.000 4.278 50 0 IIAARO CC[NH+](CC)CCNC(=O)CN1C(=O)/C(=C\c2ccc(Cl)cc2)Sc2ccccc21 ZINC000020181334 569355315 /nfs/dbraw/zinc/35/53/15/569355315.db2.gz HUUTZSYSMLCQQI-RCCKNPSSSA-N 1 0 444.000 4.278 50 0 IIAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1cc2c(s1)-c1ccccc1OC2 ZINC000020355778 569361429 /nfs/dbraw/zinc/36/14/29/569361429.db2.gz SXROLFNGFITRGY-UHFFFAOYSA-N 1 0 447.604 4.245 50 0 IIAARO C[C@@H]1C[C@H](NC(=O)COc2ccc(Oc3ccccn3)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000095408994 569365052 /nfs/dbraw/zinc/36/50/52/569365052.db2.gz YJOAPKMPADYJON-IFMALSPDSA-N 1 0 431.536 4.422 50 0 IIAARO Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)NCc1ccccc1C[NH+]1CCC(O)CC1 ZINC000095462005 569370045 /nfs/dbraw/zinc/37/00/45/569370045.db2.gz WODLZSPZRRNANC-UHFFFAOYSA-N 1 0 444.641 4.036 50 0 IIAARO COCCn1c(C(=O)Nc2ccc3c(c2)nc(C)n3CCC[NH+](C)C)cc2ccccc21 ZINC000095476413 569373023 /nfs/dbraw/zinc/37/30/23/569373023.db2.gz GQIKNSARAVNUAI-UHFFFAOYSA-N 1 0 433.556 4.150 50 0 IIAARO CS[C@@H]1CN([C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]1[NH+]1CCCC1 ZINC000095941526 569375436 /nfs/dbraw/zinc/37/54/36/569375436.db2.gz OUWAVVYBOMYYLB-OAUYIBNBSA-N 1 0 435.943 4.197 50 0 IIAARO Cc1c2cccc(C)c2oc1-c1nnc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)o1 ZINC000096324165 569395757 /nfs/dbraw/zinc/39/57/57/569395757.db2.gz GHBHLYWIKAAKFK-UHFFFAOYSA-N 1 0 430.508 4.494 50 0 IIAARO COc1ccc(Br)cc1/C=C\C(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000096402988 569400536 /nfs/dbraw/zinc/40/05/36/569400536.db2.gz MYHODZKYHLJXFC-IEODJVTJSA-N 1 0 433.346 4.407 50 0 IIAARO CC[NH+](CC)CCCN[C@H](C)C(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21 ZINC000096562098 569401050 /nfs/dbraw/zinc/40/10/50/569401050.db2.gz CEWPUJLDWOJZPB-MRXNPFEDSA-N 1 0 428.964 4.280 50 0 IIAARO CC(C)[N@@H+](Cc1ccc(NC(=O)NC[C@@](C)(O)c2ccco2)cc1)C[C@H]1CCCCO1 ZINC000230205521 569440062 /nfs/dbraw/zinc/44/00/62/569440062.db2.gz FLAHRBOCEODRJK-ZJSXRUAMSA-N 1 0 429.561 4.088 50 0 IIAARO O[C@@]1(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)[C@@H]4CCC2)C[NH+]2CCC1CC2 ZINC000003999874 569457693 /nfs/dbraw/zinc/45/76/93/569457693.db2.gz LBWDAHMLEQZIJM-IAPPQJPRSA-N 1 0 427.592 4.448 50 0 biogenic IIAARO CNC(=O)[C@@H]1C[C@H]([NH2+]Cc2ccc(-c3ccccc3)cc2)CN1Cc1cccc(Cl)c1 ZINC000032537433 569461990 /nfs/dbraw/zinc/46/19/90/569461990.db2.gz NZMZYRRIIANQDW-DQEYMECFSA-N 1 0 433.983 4.486 50 0 IIAARO C[NH+](C)[C@@H](CNC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccs1 ZINC000040099031 569487559 /nfs/dbraw/zinc/48/75/59/569487559.db2.gz VWZCMQWNHFYFAY-KRWDZBQOSA-N 1 0 442.507 4.028 50 0 IIAARO C[NH+](C)[C@H](CNC(=O)Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cccs1 ZINC000040121659 569489582 /nfs/dbraw/zinc/48/95/82/569489582.db2.gz CZCWXVCSZTYKOU-QGZVFWFLSA-N 1 0 442.507 4.028 50 0 IIAARO Cc1nc2ccccc2n1CC[NH+]1CCN([C@@H](C)c2nc(-c3ccc(C)cc3)no2)CC1 ZINC000040151487 569493306 /nfs/dbraw/zinc/49/33/06/569493306.db2.gz BMMBIHGNFMQEIS-IBGZPJMESA-N 1 0 430.556 4.082 50 0 IIAARO O=C(NCCC[NH+]1CCCCC1)c1csc(NC(=O)c2ccc(Cl)c(Cl)c2)n1 ZINC000040355536 569499797 /nfs/dbraw/zinc/49/97/97/569499797.db2.gz HKWYQZHAIMXYJE-UHFFFAOYSA-N 1 0 441.384 4.308 50 0 IIAARO CCC[C@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245327978 569503836 /nfs/dbraw/zinc/50/38/36/569503836.db2.gz MHHOBLVUYIZPRQ-RBBKRZOGSA-N 1 0 444.641 4.353 50 0 IIAARO COCC(=O)N(CC(C)C)C[C@H]1C[N@H+](Cc2cccs2)C[C@H]1c1cccc(OC)c1 ZINC000245328310 569503875 /nfs/dbraw/zinc/50/38/75/569503875.db2.gz MWXVFKPXFQXFIP-OFNKIYASSA-N 1 0 430.614 4.103 50 0 IIAARO COc1c(C)cc([C@H]2CCc3nc(C(=O)NCCC[N@@H+]4CCCC[C@H]4C)cn3C2)cc1C ZINC000245330132 569504020 /nfs/dbraw/zinc/50/40/20/569504020.db2.gz XKKFNCNJUALHDT-RTWAWAEBSA-N 1 0 438.616 4.233 50 0 IIAARO CC[N@@H+]1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccc3c(c2)OCCO3)C1 ZINC000009151127 569507440 /nfs/dbraw/zinc/50/74/40/569507440.db2.gz UHNKCFOKLPIOLQ-UHFFFAOYSA-N 1 0 438.553 4.010 50 0 IIAARO CCOc1ccccc1NC(=O)N(CCC[NH+]1CCC(C)CC1)C1CCN(C(C)=O)CC1 ZINC000009151179 569507461 /nfs/dbraw/zinc/50/74/61/569507461.db2.gz AKQUYRMWGTXKGD-UHFFFAOYSA-N 1 0 444.620 4.052 50 0 IIAARO CCOc1ccc(NC(=O)c2cnn(-c3ccc(F)cc3F)c2C2CC[NH2+]CC2)cc1 ZINC000009227300 569513422 /nfs/dbraw/zinc/51/34/22/569513422.db2.gz YVDDQUHMBZIMGY-UHFFFAOYSA-N 1 0 426.467 4.269 50 0 IIAARO Cc1nc(C(=O)N2CCC[N@H+](CCCc3ccccc3)CC2)nn1-c1ccccc1C(C)C ZINC000070038411 569529337 /nfs/dbraw/zinc/52/93/37/569529337.db2.gz FJBWZULWWFJLSB-UHFFFAOYSA-N 1 0 445.611 4.480 50 0 IIAARO O=c1c(Cl)c(NCc2ccccc2C[NH+]2CCCCC2)cnn1-c1nc2ccccc2[nH]1 ZINC000009466726 569538253 /nfs/dbraw/zinc/53/82/53/569538253.db2.gz JPHWTFLDHMXBKQ-UHFFFAOYSA-N 1 0 448.958 4.360 50 0 IIAARO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[NH2+][C@H](c1ccccc1)C(C)C ZINC000009836618 569570732 /nfs/dbraw/zinc/57/07/32/569570732.db2.gz RHYYDFKYQFNIKI-DEOSSOPVSA-N 1 0 443.613 4.095 50 0 IIAARO CCCC[NH+](CCCC)CCNC(=O)C1CCN(C(=O)c2cc3sccc3n2C)CC1 ZINC000009847824 569571171 /nfs/dbraw/zinc/57/11/71/569571171.db2.gz VBJSIIZPSGDKNX-UHFFFAOYSA-N 1 0 446.661 4.110 50 0 IIAARO CC[NH+](CC)CCN(C(=O)CCOc1ccccc1)c1nc2cc3c(cc2s1)OCO3 ZINC000010066862 569577589 /nfs/dbraw/zinc/57/75/89/569577589.db2.gz FELSBYYIQPLZLP-UHFFFAOYSA-N 1 0 441.553 4.169 50 0 IIAARO O=C(Nc1ccc(Br)cc1F)c1cnn(-c2ccccc2)c1C1CC[NH2+]CC1 ZINC000009835360 193901600 /nfs/dbraw/zinc/90/16/00/193901600.db2.gz FZTNGUQAPOVTKZ-UHFFFAOYSA-N 1 0 443.320 4.493 50 0 IIAARO CC[NH+]1CCN(c2ccccc2NC(=O)c2cccc(OCc3c(C)noc3C)c2)CC1 ZINC000009672495 132325200 /nfs/dbraw/zinc/32/52/00/132325200.db2.gz MQWBPHMIQZJXRV-UHFFFAOYSA-N 1 0 434.540 4.265 50 0 IIAARO Cc1ccc2cc3cc(C(=O)NCCC[NH+]4CCN(c5ccc(F)cc5)CC4)oc3nc2c1 ZINC000009677603 132325554 /nfs/dbraw/zinc/32/55/54/132325554.db2.gz QPCQVNVTJWWZKP-UHFFFAOYSA-N 1 0 446.526 4.371 50 0 IIAARO C[NH+]1CCN(c2ccccc2NC(=O)COc2ccc(OCc3ccccc3)cc2)CC1 ZINC000009729014 132328000 /nfs/dbraw/zinc/32/80/00/132328000.db2.gz VYESFWRAOYDDNX-UHFFFAOYSA-N 1 0 431.536 4.035 50 0 IIAARO CCOc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC1 ZINC000013896820 132355436 /nfs/dbraw/zinc/35/54/36/132355436.db2.gz PQSAIHMGCJHUEM-UHFFFAOYSA-N 1 0 442.003 4.300 50 0 IIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4cccc(Cl)c4)c(C)c32)CC1 ZINC000021636659 519861085 /nfs/dbraw/zinc/86/10/85/519861085.db2.gz QIOZMSIJQXFZJJ-UHFFFAOYSA-N 1 0 429.977 4.437 50 0 IIAARO CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)[C@@H]2CCC[N@@H+](C(C)C)C2)CC1 ZINC000012757147 520458018 /nfs/dbraw/zinc/45/80/18/520458018.db2.gz BDKZTZNCZILFNN-HSZRJFAPSA-N 1 0 428.617 4.302 50 0 IIAARO CCOC(=O)C1(Cc2cccc(OC)c2)CC[NH+](Cc2cccc(OC)c2OC)CC1 ZINC000012478113 520464249 /nfs/dbraw/zinc/46/42/49/520464249.db2.gz NZZYIRXZGXNWJR-UHFFFAOYSA-N 1 0 427.541 4.100 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21)c1ccccc1 ZINC000012918782 520837286 /nfs/dbraw/zinc/83/72/86/520837286.db2.gz QDRXTFVLBAQEAS-DEOSSOPVSA-N 1 0 440.547 4.199 50 0 IIAARO CCOc1ccc(C[NH+]2CCC(Oc3ccc(C(=O)NCCOC)cc3Cl)CC2)cc1 ZINC000012459120 520970395 /nfs/dbraw/zinc/97/03/95/520970395.db2.gz AXGAAVSWUHMFHU-UHFFFAOYSA-N 1 0 446.975 4.158 50 0 IIAARO CCN(C[C@@H]1CCC[N@H+](CCc2cccc(OC)c2)C1)C(=O)c1cccnc1SC ZINC000012474154 521220524 /nfs/dbraw/zinc/22/05/24/521220524.db2.gz QHAMFSPQEMQJPC-HXUWFJFHSA-N 1 0 427.614 4.229 50 0 IIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)N4C[C@H](C)C[C@@H](C)C4)ccc3n2)CC1 ZINC000020153571 521696450 /nfs/dbraw/zinc/69/64/50/521696450.db2.gz QVHZVCDVVJVJRX-QZTJIDSGSA-N 1 0 425.646 4.360 50 0 IIAARO CC[NH+]1CCN(c2nc3ccc(OC(=O)c4ccccc4Br)cc3s2)CC1 ZINC000012488716 521700862 /nfs/dbraw/zinc/70/08/62/521700862.db2.gz CGXITILXQDYNHD-UHFFFAOYSA-N 1 0 446.370 4.420 50 0 IIAARO CC[C@@H](C)NC(=O)c1cnc(-c2ccc(C)cc2)nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000035988866 522222327 /nfs/dbraw/zinc/22/23/27/522222327.db2.gz VFBUZZJXEPCWGH-OAQYLSRUSA-N 1 0 443.595 4.303 50 0 IIAARO COc1cc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCC3=CCCCC3)CC2)cc2c1OCO2 ZINC000012167148 522372320 /nfs/dbraw/zinc/37/23/20/522372320.db2.gz BVQOZWCYWLFITE-HXUWFJFHSA-N 1 0 426.557 4.033 50 0 IIAARO COc1cc(CNCc2cc(C(C)C)no2)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000012596724 522460916 /nfs/dbraw/zinc/46/09/16/522460916.db2.gz LBFMBKMHPDPJII-NRFANRHFSA-N 1 0 445.604 4.101 50 0 IIAARO CCc1nc2sc(C(=O)NC[C@@H](c3ccc(OC)cc3)[NH+]3CCCC3)c(C)c2c(C)n1 ZINC000012909083 522534633 /nfs/dbraw/zinc/53/46/33/522534633.db2.gz FQYSZQFDXXTZJS-IBGZPJMESA-N 1 0 438.597 4.446 50 0 IIAARO CN(CCC1CCOCC1)C(=O)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012448643 522714518 /nfs/dbraw/zinc/71/45/18/522714518.db2.gz ATGHTLQKTGNOKI-UHFFFAOYSA-N 1 0 437.584 4.014 50 0 IIAARO COC[C@H]1CCCN(C(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)C1 ZINC000012207832 522829970 /nfs/dbraw/zinc/82/99/70/522829970.db2.gz DVCFRHPRYSTTAO-QHCPKHFHSA-N 1 0 436.596 4.271 50 0 IIAARO COC(=O)CC[C@H](C)[NH+]1CCC(CCC(=O)NCc2cccc(C(F)(F)F)c2)CC1 ZINC000012387027 523114708 /nfs/dbraw/zinc/11/47/08/523114708.db2.gz JFEOBJKVMPPUDD-INIZCTEOSA-N 1 0 428.495 4.156 50 0 IIAARO CCn1c(C)cc(O)c([C@H](c2ccc(C)cc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1=O ZINC000022697232 523139416 /nfs/dbraw/zinc/13/94/16/523139416.db2.gz AFTKRMJXCYOAMI-VWLOTQADSA-N 1 0 435.543 4.241 50 0 IIAARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](CC(C)C)CC2 ZINC000014753362 523289164 /nfs/dbraw/zinc/28/91/64/523289164.db2.gz REPWYRXCLDUIGD-UHFFFAOYSA-N 1 0 437.584 4.131 50 0 IIAARO CCn1cc([C@H](CC(=O)NCC[NH+]2CCCC2)c2cc(OC)cc(OC)c2)c2ccccc21 ZINC000035872308 523477623 /nfs/dbraw/zinc/47/76/23/523477623.db2.gz GHAOAUCLQFFESW-XMMPIXPASA-N 1 0 449.595 4.412 50 0 IIAARO COc1ccc(C(=O)N2CCCC2)c(OC2CC[NH+](Cc3cn(C)c4ccccc34)CC2)c1 ZINC000012434449 523629973 /nfs/dbraw/zinc/62/99/73/523629973.db2.gz MZKACHWXIXJDOI-UHFFFAOYSA-N 1 0 447.579 4.466 50 0 IIAARO COc1ccc(C(=O)NC2CC2)c(OC2CC[NH+](Cc3cccc(SC)c3)CC2)c1 ZINC000012094487 523683154 /nfs/dbraw/zinc/68/31/54/523683154.db2.gz RJDFBWHZPLJTIA-UHFFFAOYSA-N 1 0 426.582 4.353 50 0 IIAARO CN1CCC([NH+]2CCC(Oc3cccc(C(=O)NC4CCCCCCC4)c3)CC2)CC1 ZINC000012386469 523768157 /nfs/dbraw/zinc/76/81/57/523768157.db2.gz PSDSFSRKEVZIOV-UHFFFAOYSA-N 1 0 427.633 4.467 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+]([C@@H](C)Cc3ccc(C)cc3)CC2)c(Cl)c1 ZINC000014979883 523925845 /nfs/dbraw/zinc/92/58/45/523925845.db2.gz MATXLRUQJBJDKV-IBGZPJMESA-N 1 0 445.003 4.499 50 0 IIAARO COc1ccc(CCCN(C)C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1OC ZINC000012754156 523933278 /nfs/dbraw/zinc/93/32/78/523933278.db2.gz VRPVLJYQWLWQJG-UHFFFAOYSA-N 1 0 425.573 4.074 50 0 IIAARO COc1ccc(CNCc2cccc(F)c2F)cc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012475755 524073182 /nfs/dbraw/zinc/07/31/82/524073182.db2.gz BNSNLDMLAHAFFP-NRFANRHFSA-N 1 0 448.554 4.269 50 0 IIAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1c2c(nc3ccccc31)C(=O)N(C1CCCCC1)C2 ZINC000021915376 524111646 /nfs/dbraw/zinc/11/16/46/524111646.db2.gz POGIVVYSBVDGDZ-GOSISDBHSA-N 1 0 434.584 4.128 50 0 IIAARO Cc1ccc(C[NH+]2CCN(c3ccc(NC(=O)C(C)C)cc3C(=O)N3CCCC3)CC2)cc1 ZINC000036001672 524461993 /nfs/dbraw/zinc/46/19/93/524461993.db2.gz CZYSSUJLCOSUNY-UHFFFAOYSA-N 1 0 448.611 4.148 50 0 IIAARO COc1ccccc1N1CC[NH+](C[C@H](O)CO[C@H](c2ccccc2)c2ccccc2C)CC1 ZINC000012537777 524556189 /nfs/dbraw/zinc/55/61/89/524556189.db2.gz YIMBZOACTGEHEX-RBJSKKJNSA-N 1 0 446.591 4.293 50 0 IIAARO COc1ccccc1[C@@H](CNC(=O)[C@@H](C)Oc1ccc(Br)cc1)[NH+]1CCCC1 ZINC000012906002 524734783 /nfs/dbraw/zinc/73/47/83/524734783.db2.gz YKXUMMJOPRMUNO-OXQOHEQNSA-N 1 0 447.373 4.178 50 0 IIAARO C[C@@H](COc1ccccc1)[NH+]1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1 ZINC000012434822 524825812 /nfs/dbraw/zinc/82/58/12/524825812.db2.gz JCIKKFZPLOFYEZ-QHCPKHFHSA-N 1 0 435.612 4.295 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)[NH+](C)C)cc1OC ZINC000021807569 525356308 /nfs/dbraw/zinc/35/63/08/525356308.db2.gz KKUZFMKCJJPLBR-QFIPXVFZSA-N 1 0 449.551 4.270 50 0 IIAARO Cc1cccn2c(C[N@H+](C)CC[C@H]3CCCCO3)c(C(=O)N(C)CCc3ccccc3)nc12 ZINC000012301786 525464040 /nfs/dbraw/zinc/46/40/40/525464040.db2.gz HXCKZJUIVQHBCB-HSZRJFAPSA-N 1 0 448.611 4.348 50 0 IIAARO Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)[NH+](C)C)cc1 ZINC000021805311 525956790 /nfs/dbraw/zinc/95/67/90/525956790.db2.gz UANAYDKZHBNTIO-IBGZPJMESA-N 1 0 428.330 4.445 50 0 IIAARO O=C(NCCCn1ccnc1)c1cc(Cl)ccc1OC1CC[NH+](C2CCCC2)CC1 ZINC000012317003 526291685 /nfs/dbraw/zinc/29/16/85/526291685.db2.gz HGXKAWDXSUKKBW-UHFFFAOYSA-N 1 0 430.980 4.142 50 0 IIAARO Cc1nn2c(ncc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2C)c1-c1ccccc1 ZINC000021914857 526312794 /nfs/dbraw/zinc/31/27/94/526312794.db2.gz COBCHWQQCLVNPL-UHFFFAOYSA-N 1 0 439.563 4.408 50 0 IIAARO c1cc(C[NH2+]C2CCCCC2)n(-c2nnc(N3CCN(Cc4ccccc4)CC3)s2)c1 ZINC000020576323 526426173 /nfs/dbraw/zinc/42/61/73/526426173.db2.gz ZPGJQAXUBPJYPC-UHFFFAOYSA-N 1 0 436.629 4.073 50 0 IIAARO Cc1noc(C)c1-c1ccc(C)c(S(=O)(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000035378713 526466404 /nfs/dbraw/zinc/46/64/04/526466404.db2.gz ZMHCFOFSMGHHOK-UHFFFAOYSA-N 1 0 439.581 4.210 50 0 IIAARO c1ccc(Cn2c(SC[C@@H]3CCCO3)nnc2C2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000012513731 526480234 /nfs/dbraw/zinc/48/02/34/526480234.db2.gz JZCKYKUPPVMPAK-QHCPKHFHSA-N 1 0 449.624 4.372 50 0 IIAARO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(Cl)c(N2CCCC2=O)c1 ZINC000021961753 526657259 /nfs/dbraw/zinc/65/72/59/526657259.db2.gz ZBAXENAFYLPMDV-UHFFFAOYSA-N 1 0 425.960 4.383 50 0 IIAARO Cc1nc(C)c(C[NH+]2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)nc1C ZINC000023399657 526715595 /nfs/dbraw/zinc/71/55/95/526715595.db2.gz TWBNWGXOPCMQSR-UHFFFAOYSA-N 1 0 431.540 4.440 50 0 IIAARO O=C(NCc1ccccc1F)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035870690 526750886 /nfs/dbraw/zinc/75/08/86/526750886.db2.gz RMMDZNHRORDELP-ZEQKJWHPSA-N 1 0 447.529 4.144 50 0 IIAARO O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCC[N@H+](Cc2ccc(N3CCNC3=O)cc2)C1 ZINC000020915904 526752259 /nfs/dbraw/zinc/75/22/59/526752259.db2.gz CNYICNUXUQXVIC-SFHVURJKSA-N 1 0 431.458 4.330 50 0 IIAARO O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(C[NH+]2CCCC2)cc1 ZINC000012749727 526759119 /nfs/dbraw/zinc/75/91/19/526759119.db2.gz VGIMRXNVPKGIGB-QHCPKHFHSA-N 1 0 435.568 4.219 50 0 IIAARO Cc1sc2nc(-c3cccs3)nc(NC[C@@H]([C@@H]3CCOC3)[NH+]3CCOCC3)c2c1C ZINC000012751594 526887420 /nfs/dbraw/zinc/88/74/20/526887420.db2.gz RLXZYMHTBUCXIO-SJORKVTESA-N 1 0 444.626 4.186 50 0 IIAARO O=C(Cc1ccc(N2CCC([NH2+]CCc3cccs3)CC2)cc1)NCc1ccccc1 ZINC000012243943 527236455 /nfs/dbraw/zinc/23/64/55/527236455.db2.gz IIUCQNVUBRRIMR-UHFFFAOYSA-N 1 0 433.621 4.408 50 0 IIAARO O=C(Cc1cccs1)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012594249 527299697 /nfs/dbraw/zinc/29/96/97/527299697.db2.gz VQRJVXCUPBSDRZ-OAQYLSRUSA-N 1 0 430.589 4.350 50 0 IIAARO Cn1ccnc1[C@H]1CCCCN1C(=O)CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1 ZINC000012246620 527467965 /nfs/dbraw/zinc/46/79/65/527467965.db2.gz YODDBIWSIATSSP-NOZRDPDXSA-N 1 0 444.579 4.500 50 0 IIAARO OCC[C@H]1CN(CC2=Cc3cc(Cl)ccc3OC2)CC[N@@H+]1CCCc1ccccc1 ZINC000020781164 527571688 /nfs/dbraw/zinc/57/16/88/527571688.db2.gz HKDWOQIEBCPHIO-DEOSSOPVSA-N 1 0 426.988 4.117 50 0 IIAARO O=C(NCC1CC[NH+](Cc2cccc(Cl)c2)CC1)c1[nH]nc2c1CCc1ccccc1-2 ZINC000021018295 527608755 /nfs/dbraw/zinc/60/87/55/527608755.db2.gz XWJFHTRYDPNUEQ-UHFFFAOYSA-N 1 0 434.971 4.471 50 0 IIAARO O[C@@H](CCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)C(F)(F)C(F)(F)F ZINC000022872958 527644440 /nfs/dbraw/zinc/64/44/40/527644440.db2.gz SIZBTPAYTFYIRC-IBGZPJMESA-N 1 0 428.445 4.342 50 0 IIAARO CC[NH+](CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OC(C)C)cc1 ZINC000002377950 555774021 /nfs/dbraw/zinc/77/40/21/555774021.db2.gz QOQSEGKVNVFJDH-QHCPKHFHSA-N 1 0 434.536 4.467 50 0 IIAARO C[C@H](C(=O)NCc1ccccc1F)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000034684527 555820247 /nfs/dbraw/zinc/82/02/47/555820247.db2.gz ZXBBEKBKPCHEAP-OAQYLSRUSA-N 1 0 431.555 4.238 50 0 IIAARO CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)CC(C)(C)C ZINC000034831257 555912308 /nfs/dbraw/zinc/91/23/08/555912308.db2.gz GQSCIMXQVRCRIM-UHFFFAOYSA-N 1 0 443.611 4.246 50 0 IIAARO Cc1ccc(NC(=O)C2CC[NH+](C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)cc1C ZINC000034912097 555918986 /nfs/dbraw/zinc/91/89/86/555918986.db2.gz RFMPRAOJEISBOM-UHFFFAOYSA-N 1 0 437.559 4.398 50 0 IIAARO Cc1ccc(N(C)c2nc(-c3ccccc3)ncc2C(=O)NCC[NH+]2CCCCC2)cc1 ZINC000034922111 555932695 /nfs/dbraw/zinc/93/26/95/555932695.db2.gz NOAYYTVFLJTABC-UHFFFAOYSA-N 1 0 429.568 4.436 50 0 IIAARO N=c1n(CC[NH+]2CCCCC2)c2ccccc2n1C[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000008670952 556198205 /nfs/dbraw/zinc/19/82/05/556198205.db2.gz UWYSBMBUXTYGDX-NRFANRHFSA-N 1 0 433.383 4.449 50 0 IIAARO COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CC[NH+](C)CC2)cc1 ZINC000008717685 556202424 /nfs/dbraw/zinc/20/24/24/556202424.db2.gz BJPYVAWHEINQAO-HXUWFJFHSA-N 1 0 442.357 4.423 50 0 IIAARO COc1ccc(Br)c(C(=O)Nc2ccc(OCC[NH+](C)C)c(Cl)c2)c1 ZINC000097574217 556250260 /nfs/dbraw/zinc/25/02/60/556250260.db2.gz BAPYRSHWFTUIDC-UHFFFAOYSA-N 1 0 427.726 4.304 50 0 IIAARO C[C@H](O)c1ccc(-c2ccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)o2)cc1 ZINC000009193989 556254109 /nfs/dbraw/zinc/25/41/09/556254109.db2.gz GDLGKCXTBUMQPP-KRWDZBQOSA-N 1 0 435.553 4.248 50 0 IIAARO Fc1ccc(COc2cccc(C[NH2+]CCSc3nnnn3-c3ccccc3)c2)cc1 ZINC000009249988 556267412 /nfs/dbraw/zinc/26/74/12/556267412.db2.gz FMOUDCRJMXETGF-UHFFFAOYSA-N 1 0 435.528 4.262 50 0 IIAARO CCOc1cc(C[NH2+]Cc2ccc(OC)cc2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729654 556294716 /nfs/dbraw/zinc/29/47/16/556294716.db2.gz DIWSXPNQUVHHCH-UHFFFAOYSA-N 1 0 431.496 4.152 50 0 IIAARO CCOC(=O)[C@]1(CCc2ccccc2)CCC[N@@H+](C2CCN(Cc3ccccn3)CC2)C1 ZINC000011665821 556346166 /nfs/dbraw/zinc/34/61/66/556346166.db2.gz RNVSNIUHMQLFNB-MHZLTWQESA-N 1 0 435.612 4.324 50 0 IIAARO C[NH+](C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1nccs1 ZINC000011787122 556353859 /nfs/dbraw/zinc/35/38/59/556353859.db2.gz TXOSLTSRFLKCND-UHFFFAOYSA-N 1 0 438.578 4.177 50 0 IIAARO COc1ccccc1-c1cc(C(=O)N(C)[C@@H]2CCC[N@H+](CCCc3ccccc3)C2)[nH]n1 ZINC000011819275 556360985 /nfs/dbraw/zinc/36/09/85/556360985.db2.gz GCZVFIPZEJTYAZ-OAQYLSRUSA-N 1 0 432.568 4.255 50 0 IIAARO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000011842416 556365740 /nfs/dbraw/zinc/36/57/40/556365740.db2.gz SCDIWFUXVDYCEM-UHFFFAOYSA-N 1 0 425.525 4.072 50 0 IIAARO CCc1c(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)cc(C)n1C[C@@H]1CCC[N@H+]1CC ZINC000011869832 556368545 /nfs/dbraw/zinc/36/85/45/556368545.db2.gz LYXZHQZLVYVMHV-IBGZPJMESA-N 1 0 449.517 4.152 50 0 IIAARO C[C@@H](CCn1cccn1)NC(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000011878245 556371081 /nfs/dbraw/zinc/37/10/81/556371081.db2.gz BTYYSVHVTYXCGZ-QFIPXVFZSA-N 1 0 446.595 4.178 50 0 IIAARO CCCC[N@H+](C)[C@H]1CCc2c(sc3ncn(CCc4cccc(OC)c4)c(=O)c32)C1 ZINC000011909382 556374635 /nfs/dbraw/zinc/37/46/35/556374635.db2.gz RHGGYSAGVZFSHB-SFHVURJKSA-N 1 0 425.598 4.299 50 0 IIAARO COc1ccc(CCNC(=O)COc2ccc(-c3ccccc3)cc2C[NH+](C)C)cc1OC ZINC000012035102 556389353 /nfs/dbraw/zinc/38/93/53/556389353.db2.gz UFDNVHFLQKUQDR-UHFFFAOYSA-N 1 0 448.563 4.170 50 0 IIAARO Cc1ccc(-c2noc(-c3ccc(OCC(=O)NCCC[NH+]4CCCCC4)cc3)n2)cc1 ZINC000032579065 556406044 /nfs/dbraw/zinc/40/60/44/556406044.db2.gz HFMHJROAVKMYGS-UHFFFAOYSA-N 1 0 434.540 4.083 50 0 IIAARO COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C(F)(F)F)cc3)[NH+](C)C)no2)cc1 ZINC000032622929 556410207 /nfs/dbraw/zinc/41/02/07/556410207.db2.gz RFNPXXVGFGYPJD-IBGZPJMESA-N 1 0 433.430 4.402 50 0 IIAARO Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]Cc1nc(-c3ccccc3)cs1)C2 ZINC000014542700 556426388 /nfs/dbraw/zinc/42/63/88/556426388.db2.gz BVUJSJYHOJIDCR-LJQANCHMSA-N 1 0 449.624 4.207 50 0 IIAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O ZINC000012991107 556428396 /nfs/dbraw/zinc/42/83/96/556428396.db2.gz SXPLCCWEQQFEMC-LADGPHEKSA-N 1 0 430.504 4.301 50 0 IIAARO CN(C)C(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014751020 556443685 /nfs/dbraw/zinc/44/36/85/556443685.db2.gz GETMWWQWYFLVEE-YADHBBJMSA-N 1 0 433.527 4.144 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)[NH+]2CCCCC2)cc1 ZINC000013102362 556461108 /nfs/dbraw/zinc/46/11/08/556461108.db2.gz VCILNCSXWNKIIX-DQEYMECFSA-N 1 0 438.568 4.210 50 0 IIAARO CCCCn1c(-c2ccc(Cl)cc2)nn(CCC(=O)N[C@H](C)CC[NH+](C)C)c1=S ZINC000072281868 556462995 /nfs/dbraw/zinc/46/29/95/556462995.db2.gz OOYZRJDCGLNBQE-MRXNPFEDSA-N 1 0 438.041 4.381 50 0 IIAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccccc2)CCO3)C1 ZINC000014958912 556463553 /nfs/dbraw/zinc/46/35/53/556463553.db2.gz RBICZGAHVDWGTG-DEOSSOPVSA-N 1 0 435.612 4.162 50 0 IIAARO O=C(NCc1ccccn1)c1cc2cc(C3(O)CC[NH+](Cc4cccs4)CC3)ccc2o1 ZINC000014976246 556468965 /nfs/dbraw/zinc/46/89/65/556468965.db2.gz HLYZFTQPUDVXON-UHFFFAOYSA-N 1 0 447.560 4.303 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)[NH+](C)C)cc1 ZINC000013128559 556477820 /nfs/dbraw/zinc/47/78/20/556477820.db2.gz FUVDNZQCNSVZDX-JWQCQUIFSA-N 1 0 444.531 4.182 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)[NH+](C)C)cc1 ZINC000013128561 556477829 /nfs/dbraw/zinc/47/78/29/556477829.db2.gz FUVDNZQCNSVZDX-RPBOFIJWSA-N 1 0 444.531 4.182 50 0 IIAARO CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@H]2CCCCC[N@H+]2C)C3)s1 ZINC000015001983 556480039 /nfs/dbraw/zinc/48/00/39/556480039.db2.gz SIYDXNJPITUCCD-PKOBYXMFSA-N 1 0 430.545 4.051 50 0 IIAARO O=C(c1c[nH]c2ccccc12)[C@@H](O)[C@H](c1ccccc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000015017182 556486398 /nfs/dbraw/zinc/48/63/98/556486398.db2.gz LLVJIEHGRJCBLN-BDYUSTAISA-N 1 0 425.532 4.275 50 0 IIAARO CC[NH+]1CCN(c2ccccc2NC(=O)c2cc3cc(Br)ccc3[nH]2)CC1 ZINC000029992294 556488482 /nfs/dbraw/zinc/48/84/82/556488482.db2.gz ZGOAIAHHCBRIPZ-UHFFFAOYSA-N 1 0 427.346 4.325 50 0 IIAARO COc1cc(C[C@H]2CC(C[NH2+]CCc3c[nH]c4ccc(Cl)cc34)=NO2)cc2c1OCO2 ZINC000015085773 556502566 /nfs/dbraw/zinc/50/25/66/556502566.db2.gz KIMBBEOIVQHYFH-SFHVURJKSA-N 1 0 441.915 4.078 50 0 IIAARO COCc1cc(C)nc2sc(C(=O)N3c4ccc(C)cc4[C@H]4C[N@@H+](C)CC[C@@H]43)c(N)c21 ZINC000015107425 556504232 /nfs/dbraw/zinc/50/42/32/556504232.db2.gz APVAMQAVSFCOAD-MJGOQNOKSA-N 1 0 436.581 4.090 50 0 IIAARO CCCC[NH+](CCCC)C[C@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 ZINC000004577107 556549582 /nfs/dbraw/zinc/54/95/82/556549582.db2.gz JLJXSUFZPZMYAH-QHCPKHFHSA-N 1 0 432.630 4.453 50 0 IIAARO C[N@H+](CC(=O)N[C@H](c1nccs1)c1ccccc1)C1CCN(c2ccc(F)cc2)CC1 ZINC000072305178 556550235 /nfs/dbraw/zinc/55/02/35/556550235.db2.gz YDMYYTCXQLLBAC-QHCPKHFHSA-N 1 0 438.572 4.089 50 0 IIAARO CN(CC(=O)Nc1ccccc1Cc1ccccc1)C1CC[NH+](CCc2ccccn2)CC1 ZINC000072308295 556565947 /nfs/dbraw/zinc/56/59/47/556565947.db2.gz NUTMLRCXOPUTHH-UHFFFAOYSA-N 1 0 442.607 4.250 50 0 IIAARO COc1ccc(NC(=O)c2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2)cc1OC ZINC000059835286 556579757 /nfs/dbraw/zinc/57/97/57/556579757.db2.gz ZRCMGZIIVNVXJQ-UHFFFAOYSA-N 1 0 431.536 4.278 50 0 IIAARO CC[NH+]1CCN(CCCN(Cc2ccco2)C(=S)Nc2ccc(C)c(Cl)c2)CC1 ZINC000022939350 556587215 /nfs/dbraw/zinc/58/72/15/556587215.db2.gz CTHFPUVDOBFICV-UHFFFAOYSA-N 1 0 435.037 4.468 50 0 IIAARO CCCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000016750742 556637261 /nfs/dbraw/zinc/63/72/61/556637261.db2.gz PIBZLCUYWQYPEG-HSZRJFAPSA-N 1 0 434.536 4.387 50 0 IIAARO CCc1ccc2nc(N(CCC[NH+](C)C)C(=O)c3ccc4c(c3)OCCO4)sc2c1 ZINC000005122318 556638134 /nfs/dbraw/zinc/63/81/34/556638134.db2.gz HJUVJMSPHVGNCJ-UHFFFAOYSA-N 1 0 425.554 4.228 50 0 IIAARO CC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCC(C[NH+]3CCCCCC3)CC1)C2=O ZINC000032926898 556655714 /nfs/dbraw/zinc/65/57/14/556655714.db2.gz JWZVURLREYAJEC-UHFFFAOYSA-N 1 0 432.653 4.059 50 0 IIAARO C/C(=C\c1ccccc1)C[NH+]1CCC2(CC[C@H](CNC(=O)c3csc(C)n3)O2)CC1 ZINC000011881929 556668587 /nfs/dbraw/zinc/66/85/87/556668587.db2.gz QJXCRRGZDGFSDG-IYYMRFBLSA-N 1 0 425.598 4.298 50 0 IIAARO CCOC(=O)N1CCC([N@@H+]2CCOc3c(cc(-c4cccc(OC)c4)cc3OC)C2)CC1 ZINC000011968930 556677570 /nfs/dbraw/zinc/67/75/70/556677570.db2.gz MSAXMPQLYDYDFX-UHFFFAOYSA-N 1 0 440.540 4.186 50 0 IIAARO C[NH+](C)Cc1cccc(NC(=O)C[C@@H](c2ccc(Cl)c(Cl)c2)N2CCOCC2)c1 ZINC000253420243 556697713 /nfs/dbraw/zinc/69/77/13/556697713.db2.gz GKGWHKXKKVJIFU-NRFANRHFSA-N 1 0 436.383 4.457 50 0 IIAARO CCn1nc(C)cc1C(=O)N(CCC[NH+](C)C)c1nc2c(s1)c(Cl)ccc2OC ZINC000013699509 556713174 /nfs/dbraw/zinc/71/31/74/556713174.db2.gz PFFKHLAVLAVDPM-UHFFFAOYSA-N 1 0 435.981 4.082 50 0 IIAARO COCc1ccc(C[N@@H+]2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)o1 ZINC000019218766 556713464 /nfs/dbraw/zinc/71/34/64/556713464.db2.gz UCFKTSINIWTKBD-FQEVSTJZSA-N 1 0 437.506 4.231 50 0 IIAARO COc1ccccc1-c1c(C)nn2c1nc(C)cc2N1CC[NH+](Cc2ccccc2)CC1 ZINC000054284534 556729850 /nfs/dbraw/zinc/72/98/50/556729850.db2.gz FBTWJBDSPSQIHU-UHFFFAOYSA-N 1 0 427.552 4.344 50 0 IIAARO COc1ccc(CC[N@@H+]2CCC[C@H](CN(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1 ZINC000055168596 556736993 /nfs/dbraw/zinc/73/69/93/556736993.db2.gz ZTOVWRXTPPDPFH-OAQYLSRUSA-N 1 0 442.600 4.108 50 0 IIAARO O[C@H](CN1CC[NH+](Cc2ccccc2)CC1)CN1c2ccccc2Sc2ccccc21 ZINC000019372254 556748752 /nfs/dbraw/zinc/74/87/52/556748752.db2.gz PCQRDLBIHRUXQX-JOCHJYFZSA-N 1 0 431.605 4.468 50 0 IIAARO COc1cc(C(=O)NC[C@H](c2ccc(C)cc2)[NH+](C)C)ccc1OCc1c(C)noc1C ZINC000058157757 556763236 /nfs/dbraw/zinc/76/32/36/556763236.db2.gz FVFVUGHEPITKDE-JOCHJYFZSA-N 1 0 437.540 4.220 50 0 IIAARO C[C@@H]1CCC[C@@H]([N@H+](Cc2ccc3c(c2)OCO3)Cc2cc(=O)n3ccsc3n2)[C@@H]1C ZINC000058175801 556769385 /nfs/dbraw/zinc/76/93/85/556769385.db2.gz ZOWQVRUMGDZNHN-GPMSIDNRSA-N 1 0 425.554 4.312 50 0 IIAARO C[C@H]1C[C@H](C)C[NH+](Cc2ccccc2CNC(=O)CCCc2nc3ccccc3c(=O)[nH]2)C1 ZINC000059286484 556797006 /nfs/dbraw/zinc/79/70/06/556797006.db2.gz MUIOQKCCZQGEHD-PMACEKPBSA-N 1 0 446.595 4.040 50 0 IIAARO CCOc1ccccc1OCCCC(=O)Nc1cccc(N2CC[NH+](CC3CC3)CC2)c1 ZINC000060021070 556805834 /nfs/dbraw/zinc/80/58/34/556805834.db2.gz PBLMJSPXOLLBQY-UHFFFAOYSA-N 1 0 437.584 4.415 50 0 IIAARO COc1ccc(C[NH2+]C[C@@H](CO)[C@@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC ZINC000004831852 556823276 /nfs/dbraw/zinc/82/32/76/556823276.db2.gz VEUHOUAMXIFPBM-BKMJKUGQSA-N 1 0 427.585 4.220 50 0 IIAARO Cc1nc(N2CCN(C(=O)Nc3cccc(Cl)c3C)CC2)cc(N2CCCCC2)[nH+]1 ZINC000067604861 556843889 /nfs/dbraw/zinc/84/38/89/556843889.db2.gz YXMUZDRBTAIHCW-UHFFFAOYSA-N 1 0 428.968 4.091 50 0 IIAARO CCC[N@@H+](Cc1ccc(OC)c(OC)c1)Cc1cc(=O)n2nc(-c3ccc(C)cc3)cc2[nH]1 ZINC000033126347 556867069 /nfs/dbraw/zinc/86/70/69/556867069.db2.gz ZQOYLJYSQWLFHQ-UHFFFAOYSA-N 1 0 446.551 4.427 50 0 IIAARO Cn1cc(C[N@@H+]2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)c(-c2ccccc2)n1 ZINC000019744125 556889725 /nfs/dbraw/zinc/88/97/25/556889725.db2.gz CIXRBKMMWCOMSF-HSZRJFAPSA-N 1 0 433.575 4.013 50 0 IIAARO Brc1ccc(CN2CCN(C3CC[NH+](Cc4ccccc4)CC3)CC2)cc1 ZINC000019788487 556914239 /nfs/dbraw/zinc/91/42/39/556914239.db2.gz QAMMYNZISXKLTP-UHFFFAOYSA-N 1 0 428.418 4.231 50 0 IIAARO COc1cccc(Cn2c(=O)c(C[N@H+](C)C[C@@H](O)c3ccccc3)cc3ccc(F)cc32)c1 ZINC000019798702 556916767 /nfs/dbraw/zinc/91/67/67/556916767.db2.gz VACKITAKGWWKLE-AREMUKBSSA-N 1 0 446.522 4.363 50 0 IIAARO Cc1ccc(OCCN2CC[NH+](C[C@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000019866649 556934392 /nfs/dbraw/zinc/93/43/92/556934392.db2.gz GVGJONSSZLBTJH-QHCPKHFHSA-N 1 0 443.591 4.160 50 0 IIAARO CCOc1ccc(CN2CC[NH+](C[C@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000019891738 556939473 /nfs/dbraw/zinc/93/94/73/556939473.db2.gz OXQRYRABXLSCLE-QHCPKHFHSA-N 1 0 443.591 4.372 50 0 IIAARO Cc1c(C[NH2+][C@H]2CCCN(Cc3ccc(CC(C)C)cc3)C2)c(=O)n(-c2ccccc2)n1C ZINC000020234707 557002389 /nfs/dbraw/zinc/00/23/89/557002389.db2.gz GWRHBECGUVLAJA-VWLOTQADSA-N 1 0 446.639 4.437 50 0 IIAARO CC[NH+](CC)[C@@H]1CCN(Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)C1 ZINC000022919626 557046729 /nfs/dbraw/zinc/04/67/29/557046729.db2.gz MXDLGZVZHNIDQF-HSZRJFAPSA-N 1 0 432.568 4.243 50 0 IIAARO Cc1cccn2c(=O)cc(C[N@@H+](C)[C@H](C)c3cccc(NC(=O)c4ccccc4)c3)nc12 ZINC000022969714 557054978 /nfs/dbraw/zinc/05/49/78/557054978.db2.gz ILIWKDIWZNFNPE-LJQANCHMSA-N 1 0 426.520 4.448 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+](Cc3cccc(SC)c3)CC2)c(Cl)c1 ZINC000023192532 557072332 /nfs/dbraw/zinc/07/23/32/557072332.db2.gz QSTFASSCMBSUNW-UHFFFAOYSA-N 1 0 449.016 4.482 50 0 IIAARO CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](N1CCC([NH+]2CCCCC2)CC1)C3 ZINC000023311846 557083291 /nfs/dbraw/zinc/08/32/91/557083291.db2.gz OIAPNEBFXWIHEQ-LJQANCHMSA-N 1 0 428.646 4.066 50 0 IIAARO OCC[C@@H]1CN(Cc2cnc(-c3cccc4ccccc43)nc2)CC[N@@H+]1Cc1ccccc1 ZINC000023358709 557087332 /nfs/dbraw/zinc/08/73/32/557087332.db2.gz IBAIJXUUIMOQMS-RUZDIDTESA-N 1 0 438.575 4.366 50 0 IIAARO Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)cc2)c1C ZINC000011422707 557145935 /nfs/dbraw/zinc/14/59/35/557145935.db2.gz YLQVHMJTRBVIBF-UHFFFAOYSA-N 1 0 443.613 4.143 50 0 IIAARO O=C(NC1CC[NH+](C[C@@H](O)COc2ccc(Oc3ccccc3)cc2)CC1)c1ccccc1 ZINC000011507060 557155371 /nfs/dbraw/zinc/15/53/71/557155371.db2.gz PYETYOQNAOTSEZ-HSZRJFAPSA-N 1 0 446.547 4.113 50 0 IIAARO [NH3+]CCCOCCCCOCCCNC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095495887 557157587 /nfs/dbraw/zinc/15/75/87/557157587.db2.gz LXOBKKLYOKZHFQ-UHFFFAOYSA-N 1 0 426.557 4.077 50 0 IIAARO COc1cc(NC(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1 ZINC000025387604 557206898 /nfs/dbraw/zinc/20/68/98/557206898.db2.gz WOFNTGPSAICOBH-UHFFFAOYSA-N 1 0 445.563 4.050 50 0 IIAARO Cc1noc(C)c1CSc1ncccc1C(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C ZINC000027594753 557267291 /nfs/dbraw/zinc/26/72/91/557267291.db2.gz LBJYJKZGWPJULV-HXUWFJFHSA-N 1 0 428.533 4.151 50 0 IIAARO CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC[C@H](c1cccs1)[NH+]1CCCC1 ZINC000027604948 557267315 /nfs/dbraw/zinc/26/73/15/557267315.db2.gz MTTBXRAOILEPBF-UYAOXDASSA-N 1 0 434.005 4.109 50 0 IIAARO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)nc(C)n1 ZINC000033324511 557332929 /nfs/dbraw/zinc/33/29/29/557332929.db2.gz QZFZBPXJXFQLTD-UHFFFAOYSA-N 1 0 429.521 4.315 50 0 IIAARO Cc1nnc(-c2cc(C3CC3)n(-c3cccc(C(=O)NCCC[N@H+]4CCCC[C@H]4C)c3)n2)o1 ZINC000023335139 557349965 /nfs/dbraw/zinc/34/99/65/557349965.db2.gz CTWQHAPSWBMJAS-QGZVFWFLSA-N 1 0 448.571 4.102 50 0 IIAARO CCC1CCC(C(=O)N[C@H](CCSC)C(=O)NCC[NH+](CC(C)C)CC(C)C)CC1 ZINC000004872226 557399931 /nfs/dbraw/zinc/39/99/31/557399931.db2.gz HTMXNVSIFSEFQD-LZBANZJXSA-N 1 0 441.726 4.171 50 0 IIAARO COCCN(C[C@@H]1C[N@H+](Cc2cc(C)c(C)o2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000105050986 557474729 /nfs/dbraw/zinc/47/47/29/557474729.db2.gz PEYPYEUNCXYNSV-XUZZJYLKSA-N 1 0 430.564 4.382 50 0 IIAARO CC(=O)N[C@H](CC(=O)NCc1ccc(C[N@H+]2C[C@H](C)C[C@H](C)C2)cc1)c1cccs1 ZINC000229757501 557833039 /nfs/dbraw/zinc/83/30/39/557833039.db2.gz HXEBVYNIIOWXIV-KGVIQGDOSA-N 1 0 427.614 4.110 50 0 IIAARO C[NH+](C)CCCN(C(=O)c1cc2ccccc2oc1=O)c1nc2ccc(F)cc2s1 ZINC000008683834 562962069 /nfs/dbraw/zinc/96/20/69/562962069.db2.gz GERAVIDLMHIYII-UHFFFAOYSA-N 1 0 425.485 4.140 50 0 IIAARO Cc1ccc2oc(=O)c3cc(C(=O)NCCC[N@@H+]4CCc5ccccc5C4)sc3c2c1 ZINC000008690980 562963294 /nfs/dbraw/zinc/96/32/94/562963294.db2.gz LKWBUAPDRQILMJ-UHFFFAOYSA-N 1 0 432.545 4.494 50 0 aggregator IIAARO COc1ccc([C@H](CNC(=O)c2ccc(OCc3c(C)noc3C)cc2)[NH+]2CCCC2)cc1 ZINC000009119805 562967396 /nfs/dbraw/zinc/96/73/96/562967396.db2.gz FGTHHNJITRHTHG-VWLOTQADSA-N 1 0 449.551 4.446 50 0 IIAARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1 ZINC000012852439 562983246 /nfs/dbraw/zinc/98/32/46/562983246.db2.gz AHJZUEVULHTPQX-UHFFFAOYSA-N 1 0 443.547 4.242 50 0 IIAARO CCOC(=O)c1c2c(sc1NC(=O)COc1ccccc1F)C(C)(C)[NH2+]C(C)(C)C2 ZINC000012974843 562983762 /nfs/dbraw/zinc/98/37/62/562983762.db2.gz XQLGYPKQVXSJTO-UHFFFAOYSA-N 1 0 434.533 4.241 50 0 IIAARO FC(F)(F)c1cccc(N2CC[NH+]([C@H]3CCCN(Cc4cccc5c4OCO5)C3)CC2)c1 ZINC000023374165 568613815 /nfs/dbraw/zinc/61/38/15/568613815.db2.gz LDBZFFJBIMVVAT-NRFANRHFSA-N 1 0 447.501 4.221 50 0 IIAARO C[NH+](C)[C@@H](CNC(=O)C1CCN(C(=O)c2cccc3ccccc32)CC1)c1ccsc1 ZINC000025331171 568652613 /nfs/dbraw/zinc/65/26/13/568652613.db2.gz BIKBSCHQIRLJBK-QHCPKHFHSA-N 1 0 435.593 4.173 50 0 IIAARO O=C(Nc1cccc(N2CCC([NH2+]CC3(c4ccccc4)CCOCC3)CC2)c1)C1CC1 ZINC000299792928 568757626 /nfs/dbraw/zinc/75/76/26/568757626.db2.gz GZIOESKEXVRJOY-UHFFFAOYSA-N 1 0 433.596 4.342 50 0 IIAARO O=C(CCC(=O)N1CCC(c2ccccc2)=N1)NCc1cccc(C[NH+]2CCCCCC2)c1 ZINC000084525261 568798415 /nfs/dbraw/zinc/79/84/15/568798415.db2.gz BJGUNIOXPIWMSQ-UHFFFAOYSA-N 1 0 446.595 4.096 50 0 IIAARO CC[NH+]1CCC(N(Cc2cccs2)C(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1 ZINC000015679765 568805701 /nfs/dbraw/zinc/80/57/01/568805701.db2.gz WJCOMDBZVZQVLU-UHFFFAOYSA-N 1 0 433.574 4.292 50 0 IIAARO COc1cc(NC(=O)N2CCC(C[N@@H+]3CCc4ccccc4C3)CC2)cc(OC)c1OC ZINC000015679533 568806036 /nfs/dbraw/zinc/80/60/36/568806036.db2.gz VZSZVMPTNUQLEZ-UHFFFAOYSA-N 1 0 439.556 4.015 50 0 IIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1c(C)nn(-c2ccc(F)cc2)c1-n1cccc1 ZINC000015681632 568806694 /nfs/dbraw/zinc/80/66/94/568806694.db2.gz IANLPCGBXPDZOE-NRFANRHFSA-N 1 0 437.563 4.495 50 0 IIAARO CCn1c(C[NH+]2CCC(C)CC2)nc2cc(NC(=O)COc3ccc(OC)cc3)ccc21 ZINC000026121315 568852501 /nfs/dbraw/zinc/85/25/01/568852501.db2.gz XGTOAFATWNNSAS-UHFFFAOYSA-N 1 0 436.556 4.314 50 0 IIAARO O=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NC[C@@H](c1cccc(Cl)c1)[NH+]1CCCC1 ZINC000040090760 568896651 /nfs/dbraw/zinc/89/66/51/568896651.db2.gz QVRRSCUMVMNNNX-NWMLYGLHSA-N 1 0 437.971 4.199 50 0 IIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccn2c(c1)nnc2-c1cccc(Cl)c1 ZINC000064459967 568929357 /nfs/dbraw/zinc/92/93/57/568929357.db2.gz ANJHZBVVSAYWPQ-FQEVSTJZSA-N 1 0 425.964 4.434 50 0 IIAARO COc1cc2c(cc1OC)C[N@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]31)CC2 ZINC000006623693 568941957 /nfs/dbraw/zinc/94/19/57/568941957.db2.gz APKCVAIEWYWHDF-FXVKBQLMSA-N 1 0 425.569 4.376 50 0 biogenic IIAARO CCC[NH+]1CCN(c2nn3c(nc(-c4ccc(O)cc4)c3NC3CCCCC3)s2)CC1 ZINC000064746074 568949395 /nfs/dbraw/zinc/94/93/95/568949395.db2.gz PFCGMLJQYQGNMC-UHFFFAOYSA-N 1 0 440.617 4.440 50 0 IIAARO C[C@@H](CCNC(=O)c1nc(-c2ccc(N3CCCCC3)cc2)no1)[NH+]1CCCCCC1 ZINC000064746375 568949515 /nfs/dbraw/zinc/94/95/15/568949515.db2.gz CGFPDMZTLFTBJI-IBGZPJMESA-N 1 0 425.577 4.111 50 0 IIAARO O[C@@H](COCc1ccccc1)C[N@@H+](Cc1ccccc1)C[C@@H]1CC(c2ccccc2F)=NO1 ZINC000169677688 568989645 /nfs/dbraw/zinc/98/96/45/568989645.db2.gz VKGQATDSZHLVSF-RPWUZVMVSA-N 1 0 448.538 4.399 50 0 IIAARO O=C(NCC1CC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169677370 568989674 /nfs/dbraw/zinc/98/96/74/568989674.db2.gz VWOUUVXVJDQPNA-GGAORHGYSA-N 1 0 443.513 4.095 50 0 IIAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccnc(-c2cccs2)c1 ZINC000065063091 569097773 /nfs/dbraw/zinc/09/77/73/569097773.db2.gz HOVHKZAGZOUCRH-UHFFFAOYSA-N 1 0 441.000 4.406 50 0 IIAARO CCC[NH+]1CCN(C(=O)c2ccc(-n3c(-c4ccccc4)nc4cccnc43)cc2)CC1 ZINC000006900747 569105722 /nfs/dbraw/zinc/10/57/22/569105722.db2.gz SDKHTYORRMXWJG-UHFFFAOYSA-N 1 0 425.536 4.255 50 0 IIAARO Cc1ccc(C)c(NC(=O)Cn2c(=O)c3c(nc2C(C)C)CC[N@@H+](Cc2ccccc2)C3)c1 ZINC000065153612 569112116 /nfs/dbraw/zinc/11/21/16/569112116.db2.gz VJWNEUARTNOILP-UHFFFAOYSA-N 1 0 444.579 4.181 50 0 IIAARO COc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NC3(CC[NH+](C)CC3)N2)cc1OC ZINC000065298577 569132114 /nfs/dbraw/zinc/13/21/14/569132114.db2.gz RETABJDKAPIOHC-GOSISDBHSA-N 1 0 429.948 4.008 50 0 biogenic IIAARO CSc1ccc(-c2nc3cnccn3c2Nc2cccc(C(=O)NCC[NH+](C)C)c2)cc1 ZINC000065322635 569136699 /nfs/dbraw/zinc/13/66/99/569136699.db2.gz IYGXLXDQGQQPQG-UHFFFAOYSA-N 1 0 446.580 4.153 50 0 IIAARO C[NH+](C)CCNC(=O)c1cccc(Nc2c(-c3ccc(Cl)cc3)nc3cnccn32)c1 ZINC000065322633 569136761 /nfs/dbraw/zinc/13/67/61/569136761.db2.gz YKNMGGGGNDXOFF-UHFFFAOYSA-N 1 0 434.931 4.085 50 0 IIAARO O=C(Cc1ccc(Cl)cc1)NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000089779525 569162762 /nfs/dbraw/zinc/16/27/62/569162762.db2.gz UGTBMGXVJVXRQR-UHFFFAOYSA-N 1 0 439.909 4.230 50 0 IIAARO Cc1ccnc(C)c1C(=O)N1CCC([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000252482609 569186472 /nfs/dbraw/zinc/18/64/72/569186472.db2.gz DKLFPFICOYMBKR-UHFFFAOYSA-N 1 0 446.517 4.144 50 0 IIAARO CS[C@@H]1CN([C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C[C@H]1[NH+]1CCCC1 ZINC000252512285 569188880 /nfs/dbraw/zinc/18/88/80/569188880.db2.gz OUWAVVYBOMYYLB-CSMYWGQOSA-N 1 0 435.943 4.197 50 0 IIAARO COCCN(C[C@@H]1C[N@H+](Cc2ccccc2F)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000037523703 569198702 /nfs/dbraw/zinc/19/87/02/569198702.db2.gz GTPXADIQRVKYFE-JTHBVZDNSA-N 1 0 430.539 4.311 50 0 IIAARO Cc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CCC(=O)NCC[NH+]1CCCC1 ZINC000037547177 569199949 /nfs/dbraw/zinc/19/99/49/569199949.db2.gz WROSHZJFLCEFIX-UHFFFAOYSA-N 1 0 436.531 4.257 50 0 IIAARO S=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000253392691 569264273 /nfs/dbraw/zinc/26/42/73/569264273.db2.gz MHCVGVIBPMDMFM-NRFANRHFSA-N 1 0 429.033 4.047 50 0 IIAARO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1ccc(OC)c(Cn2nnc3ccccc32)c1 ZINC000020112100 569334605 /nfs/dbraw/zinc/33/46/05/569334605.db2.gz ZMGLOVRSGSCIJP-RUZDIDTESA-N 1 0 439.519 4.213 50 0 biogenic IIAARO Cc1ncc(CN2CC[NH+](C)CC2)c2cc(-c3cc(=O)oc4cc5c(cc43)CCC5)oc21 ZINC000096116475 569383844 /nfs/dbraw/zinc/38/38/44/569383844.db2.gz VLDUGSDUNCHTKH-UHFFFAOYSA-N 1 0 429.520 4.146 50 0 biogenic IIAARO CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccccc1N1CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000096300320 569392084 /nfs/dbraw/zinc/39/20/84/569392084.db2.gz OAFCMBTWSKINQK-IXCJQBJRSA-N 1 0 436.559 4.343 50 0 biogenic IIAARO O=C(NCCc1cccs1)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000096457215 569400691 /nfs/dbraw/zinc/40/06/91/569400691.db2.gz UEDKFWSYNSLDHS-ILBGXUMGSA-N 1 0 449.595 4.109 50 0 IIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCC(C)CC1 ZINC000670417842 569409915 /nfs/dbraw/zinc/40/99/15/569409915.db2.gz SGACHQKCZOYJAM-IZTPNPOGSA-N 1 0 441.660 4.311 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)c(C)c2)CC1 ZINC000032209433 569460808 /nfs/dbraw/zinc/46/08/08/569460808.db2.gz NNGSROHHOPDXCU-UHFFFAOYSA-N 1 0 443.975 4.133 50 0 IIAARO O=C(C[NH+]1CCC(Cn2c3ccccc3nc2C(F)(F)F)CC1)N1CCc2ccccc21 ZINC000038535971 569463221 /nfs/dbraw/zinc/46/32/21/569463221.db2.gz JXJRKHVURZVDMC-UHFFFAOYSA-N 1 0 442.485 4.356 50 0 IIAARO Cc1sc2nc(CN3CCOCC3)nc(Nc3ccc(C[NH+]4CCCC4)cc3)c2c1C ZINC000039976593 569482177 /nfs/dbraw/zinc/48/21/77/569482177.db2.gz AULXBHPGHSYDCR-UHFFFAOYSA-N 1 0 437.613 4.480 50 0 IIAARO CNC(=O)c1ccc(C[N@H+](C[C@@H](O)Cn2c3ccccc3c3ccccc32)C2CC2)cc1 ZINC000040059680 569484727 /nfs/dbraw/zinc/48/47/27/569484727.db2.gz RDZYDJVFWAEOEP-JOCHJYFZSA-N 1 0 427.548 4.180 50 0 IIAARO O=C(N[C@H](OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccs1 ZINC000009033526 569497152 /nfs/dbraw/zinc/49/71/52/569497152.db2.gz RVESFUQJOGLCIX-WOSRLPQWSA-N 1 0 425.809 4.455 50 0 biogenic IIAARO CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C[N@H+](C)C2CCCCCC2)c1 ZINC000009315328 569522041 /nfs/dbraw/zinc/52/20/41/569522041.db2.gz ZYBMEACMXABQDD-UHFFFAOYSA-N 1 0 429.586 4.105 50 0 IIAARO COc1ccc(OC)c([N+]2=C3CCCCCN3[C@@](O)(c3ccc(Br)cc3)C2)c1 ZINC000009369199 569526757 /nfs/dbraw/zinc/52/67/57/569526757.db2.gz XJDOJQOHGFJKSZ-QFIPXVFZSA-N 1 0 446.365 4.117 50 0 IIAARO COc1ccc([C@@H]2c3c(ccc4ccccc43)Oc3ncn(CC[NH+](C)C)c(=N)c32)cc1 ZINC000009429885 569533811 /nfs/dbraw/zinc/53/38/11/569533811.db2.gz BDNBQJUMMNSXCX-JOCHJYFZSA-N 1 0 426.520 4.372 50 0 IIAARO CC(C)NC(=O)N1CCC[C@H](c2cccc(C(=O)N3CCC([NH+]4CCCCC4)CC3)c2)C1 ZINC000033264240 569587430 /nfs/dbraw/zinc/58/74/30/569587430.db2.gz HKBWPYRLCCRTIR-QHCPKHFHSA-N 1 0 440.632 4.075 50 0 IIAARO CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C ZINC000070454883 291380295 /nfs/dbraw/zinc/38/02/95/291380295.db2.gz KYELXPJVGNZIGC-GKFGJCLESA-N 1 0 427.629 4.261 50 0 biogenic,in-vitro IIAARO CC[NH+](CC)CCNC(=O)[C@@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C ZINC000009850345 193907433 /nfs/dbraw/zinc/90/74/33/193907433.db2.gz AVESIZBZFIQMDF-HKUYNNGSSA-N 1 0 442.025 4.149 50 0 IIAARO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CC[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000002283582 132251273 /nfs/dbraw/zinc/25/12/73/132251273.db2.gz LXAHPHUBBCCXRD-UHFFFAOYSA-N 1 0 448.567 4.031 50 0 IIAARO C[NH+]1CCN(c2ccc(-c3ccnn3C(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000003016078 132260386 /nfs/dbraw/zinc/26/03/86/132260386.db2.gz YYJYVZGLQYRJOT-UHFFFAOYSA-N 1 0 429.446 4.401 50 0 IIAARO Cc1cccc(N2CCN(C(=O)NC[C@@H](c3cccs3)[NH+]3CCC(C)CC3)CC2)c1 ZINC000008394921 132281530 /nfs/dbraw/zinc/28/15/30/132281530.db2.gz IJMZZPDLHNAWTE-QFIPXVFZSA-N 1 0 426.630 4.361 50 0 IIAARO COc1ccc(F)c(C[NH+]2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)c1 ZINC000011667520 132338404 /nfs/dbraw/zinc/33/84/04/132338404.db2.gz BROUYQBRLCJRAN-UHFFFAOYSA-N 1 0 439.575 4.175 50 0 IIAARO C[C@@H]([NH2+]C[C@H](c1cccs1)c1c[nH]c2ccccc21)C(=O)N1CC(=O)Nc2ccccc21 ZINC000013128580 132345483 /nfs/dbraw/zinc/34/54/83/132345483.db2.gz HVPMQMJDUJEFQU-APWZRJJASA-N 1 0 444.560 4.325 50 0 IIAARO CC(C)Cc1ccc(C[N@H+]2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)cc1 ZINC000020992823 519438678 /nfs/dbraw/zinc/43/86/78/519438678.db2.gz LEAFFYREVKZLJM-XMMPIXPASA-N 1 0 449.599 4.255 50 0 IIAARO CC(=O)NC[C@@H]1CCC[N@H+](Cc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)C1 ZINC000012459456 519670758 /nfs/dbraw/zinc/67/07/58/519670758.db2.gz UXCJMPUKUUYIJP-IBGZPJMESA-N 1 0 438.522 4.474 50 0 IIAARO CC(C)C[C@@H](C(=O)NCC[NH+]1CCC(Cc2ccccc2)CC1)N1Cc2ccccc2C1=O ZINC000020531409 519770095 /nfs/dbraw/zinc/77/00/95/519770095.db2.gz KIZPMWSBHAIPHB-SANMLTNESA-N 1 0 447.623 4.128 50 0 IIAARO CC(C)[C@@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)c1cccs1 ZINC000021315714 519798808 /nfs/dbraw/zinc/79/88/08/519798808.db2.gz ZLPLVMBMLKIENN-VQIMIIECSA-N 1 0 425.476 4.341 50 0 IIAARO CC[NH+](CC)CCCN(C)C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2 ZINC000021166981 520591897 /nfs/dbraw/zinc/59/18/97/520591897.db2.gz ZQROPCUJACDVCK-UHFFFAOYSA-N 1 0 441.018 4.160 50 0 IIAARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)c2noc3c2COc2ccc(C)cc2-3)cc1 ZINC000020509961 520691053 /nfs/dbraw/zinc/69/10/53/520691053.db2.gz ADKOSNWHABIOQC-UHFFFAOYSA-N 1 0 449.507 4.293 50 0 IIAARO CC1CC[NH+](CCCNC(=O)CN2c3ccccc3S/C(=C\c3ccccc3)C2=O)CC1 ZINC000020726706 521006188 /nfs/dbraw/zinc/00/61/88/521006188.db2.gz HAVNGMLFXNCOGX-MOHJPFBDSA-N 1 0 449.620 4.405 50 0 IIAARO CC1CC[NH+]([C@@H](CNC(=O)CNC(=O)Cc2cccc3ccccc32)c2cccs2)CC1 ZINC000012816814 521034097 /nfs/dbraw/zinc/03/40/97/521034097.db2.gz CSHLYFWSWTYUOA-QHCPKHFHSA-N 1 0 449.620 4.149 50 0 IIAARO CCC(=O)N[C@@H](c1nnc2n1CC[N@@H+](Cc1cccc(Oc3ccccc3)c1)CC2)C(C)C ZINC000012184005 521177024 /nfs/dbraw/zinc/17/70/24/521177024.db2.gz CEIUOCYOFCNLKQ-RUZDIDTESA-N 1 0 447.583 4.352 50 0 IIAARO CCOC(=O)[C@]1(CCOc2ccccc2)CCC[N@H+](Cc2cc(OC)c(O)c(OC)c2)C1 ZINC000012712112 521354226 /nfs/dbraw/zinc/35/42/26/521354226.db2.gz XMAXCEWCYWLICK-VWLOTQADSA-N 1 0 443.540 4.024 50 0 IIAARO CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CC[NH+](C3CCCCC3)CC2)c1C ZINC000020760313 521427623 /nfs/dbraw/zinc/42/76/23/521427623.db2.gz MAOMDFNXOIZHFJ-UHFFFAOYSA-N 1 0 437.584 4.117 50 0 IIAARO CCOC(=O)c1ccc(CN2C(=O)CC[C@@H]2CC[NH2+]Cc2cccc(C(F)(F)F)c2)o1 ZINC000012193734 521473401 /nfs/dbraw/zinc/47/34/01/521473401.db2.gz NGSWKHXPDDLAGC-QGZVFWFLSA-N 1 0 438.446 4.146 50 0 IIAARO CC[NH+]1CCN(c2cc(C(C)C)nc(SCc3ccc(C(=O)NC(C)C)cc3)n2)CC1 ZINC000036049751 521696526 /nfs/dbraw/zinc/69/65/26/521696526.db2.gz QOWADPGNDKGUOO-UHFFFAOYSA-N 1 0 441.645 4.172 50 0 IIAARO COC(=O)c1ccc(C[NH2+]CC[C@H]2CCC(=O)N2Cc2ccccc2C(F)(F)F)cc1 ZINC000012211904 522031320 /nfs/dbraw/zinc/03/13/20/522031320.db2.gz VFDYXRCQSRXQII-LJQANCHMSA-N 1 0 434.458 4.163 50 0 IIAARO COc1cc(C(=O)N2CC[NH+](C3(c4ccccc4)CCCCC3)CC2)cc(OC)c1OC ZINC000012418505 522082259 /nfs/dbraw/zinc/08/22/59/522082259.db2.gz GQGMPZKNIRLTOT-UHFFFAOYSA-N 1 0 438.568 4.330 50 0 IIAARO CN(C)c1ccc(NC(=O)CN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000020766734 522225394 /nfs/dbraw/zinc/22/53/94/522225394.db2.gz LZINHYHMWNDWAE-UHFFFAOYSA-N 1 0 426.564 4.079 50 0 IIAARO COc1cc(CN(C)Cc2csc(C)n2)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000012596103 522355832 /nfs/dbraw/zinc/35/58/32/522355832.db2.gz KNJIHIYMPCGTRK-JOCHJYFZSA-N 1 0 447.645 4.096 50 0 IIAARO COc1cc2nc(-c3ccccc3)nc(N3CCN(c4cc[nH+]cc4)CC3)c2cc1OC ZINC000012813762 523060608 /nfs/dbraw/zinc/06/06/08/523060608.db2.gz RBSSSEKMTPKMSU-UHFFFAOYSA-N 1 0 427.508 4.036 50 0 IIAARO COc1ccc(-c2nc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cs2)cc1OC ZINC000012768615 523191452 /nfs/dbraw/zinc/19/14/52/523191452.db2.gz QLCITMPUZSMKOL-UHFFFAOYSA-N 1 0 437.565 4.222 50 0 IIAARO CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C[N@@H+]1CCC[C@H](C(=O)Nc2ccccc2)C1 ZINC000012326044 523220812 /nfs/dbraw/zinc/22/08/12/523220812.db2.gz KPIQYQXKBIHFIB-KRWDZBQOSA-N 1 0 434.367 4.303 50 0 IIAARO CCn1cc([C@@H](CC(=O)NCC[NH+]2CCCC2)c2cc(OC)cc(OC)c2)c2ccccc21 ZINC000035872307 523461681 /nfs/dbraw/zinc/46/16/81/523461681.db2.gz GHAOAUCLQFFESW-DEOSSOPVSA-N 1 0 449.595 4.412 50 0 IIAARO CCc1c(C(=O)N2CC=C(c3ccccc3)CC2)c(=O)cc(C)n1C[C@H]1CCC[N@H+]1CC ZINC000012455664 523684031 /nfs/dbraw/zinc/68/40/31/523684031.db2.gz DXABLIDNFTXERN-HSZRJFAPSA-N 1 0 433.596 4.133 50 0 IIAARO CN(C(=O)CCc1nnc(CCCCc2ccccc2)o1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012205692 523812554 /nfs/dbraw/zinc/81/25/54/523812554.db2.gz IDDYGXOICRRQLI-UHFFFAOYSA-N 1 0 426.605 4.335 50 0 IIAARO COc1ccc(C)cc1NC(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000021822119 523824862 /nfs/dbraw/zinc/82/48/62/523824862.db2.gz JFSZXWXERKOBLU-UHFFFAOYSA-N 1 0 429.564 4.349 50 0 IIAARO CO[C@H](C(=O)Nc1ccnn1C1CC[NH+](CCCc2ccccc2)CC1)c1ccccc1 ZINC000020774571 523834486 /nfs/dbraw/zinc/83/44/86/523834486.db2.gz NTMJGOXSKULUQC-VWLOTQADSA-N 1 0 432.568 4.479 50 0 IIAARO C[NH+]1CCN(c2ccc(NC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc43)cn2)CC1 ZINC000012613465 523927545 /nfs/dbraw/zinc/92/75/45/523927545.db2.gz GCGWDNWJZKPPHM-UHFFFAOYSA-N 1 0 441.510 4.440 50 0 IIAARO COc1ccc(CC[N@H+](C)[C@@H]2CCCN(Cc3cccc(-n4cccn4)c3)C2)cc1OC ZINC000020539732 523941108 /nfs/dbraw/zinc/94/11/08/523941108.db2.gz JYJCTDYTVQJMOJ-XMMPIXPASA-N 1 0 434.584 4.028 50 0 IIAARO COc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3cc(C)c(O)c(C)c3)C2)c(OC)c1 ZINC000012373312 524048104 /nfs/dbraw/zinc/04/81/04/524048104.db2.gz PULALPZCLBOWLB-FQEVSTJZSA-N 1 0 440.584 4.335 50 0 IIAARO COc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3cccc(F)c3F)C2)c(OC)c1 ZINC000012386930 524048295 /nfs/dbraw/zinc/04/82/95/524048295.db2.gz OCBUWBINQMKCHR-KRWDZBQOSA-N 1 0 432.511 4.291 50 0 IIAARO C[NH+](C)CCN(C(=O)COc1ccc(Cl)cc1)c1nc2c(cc(F)cc2F)s1 ZINC000012140834 524058669 /nfs/dbraw/zinc/05/86/69/524058669.db2.gz YLYTUBBWDGAUFK-UHFFFAOYSA-N 1 0 425.888 4.202 50 0 IIAARO COc1ccc(Cc2nc3ccc(C(=O)N4CCC[C@@H](C[NH+]5CCCC5)C4)cc3o2)cc1 ZINC000012385200 524167062 /nfs/dbraw/zinc/16/70/62/524167062.db2.gz VJGBQIQWIIUKMG-FQEVSTJZSA-N 1 0 433.552 4.375 50 0 IIAARO COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H]([NH2+]Cc2ccccc2)C4)cc1 ZINC000020598388 524266212 /nfs/dbraw/zinc/26/62/12/524266212.db2.gz QAXGMMIKUHNDJF-IBGZPJMESA-N 1 0 431.561 4.162 50 0 IIAARO COc1ccccc1C(=O)N(C[C@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012709172 524337319 /nfs/dbraw/zinc/33/73/19/524337319.db2.gz PHZUNBQOMOAEGE-RUZDIDTESA-N 1 0 448.607 4.196 50 0 IIAARO Cc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)cc1 ZINC000011909666 524441088 /nfs/dbraw/zinc/44/10/88/524441088.db2.gz NILYSIPVGSVCPL-QHCPKHFHSA-N 1 0 448.563 4.134 50 0 IIAARO Cc1ccc(C[N@@H+]2CCc3nc(SCC(=O)Nc4cccc(C)c4)[nH]c(=O)c3C2)cc1 ZINC000020467773 524477139 /nfs/dbraw/zinc/47/71/39/524477139.db2.gz YTGOSHKSXFCZRQ-UHFFFAOYSA-N 1 0 434.565 4.088 50 0 IIAARO Cc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(Oc5ncccn5)cc4)[N@@H+]4CCC[C@@]34C2=O)o1 ZINC000012570523 524480163 /nfs/dbraw/zinc/48/01/63/524480163.db2.gz CIAQORYXKHBXFF-JTJYXVOQSA-N 1 0 430.508 4.108 50 0 IIAARO C[C@@H](CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)O2)[NH+]1CCCC1 ZINC000032983919 524496767 /nfs/dbraw/zinc/49/67/67/524496767.db2.gz CORMPRMNKLWBSE-AABCQZNVSA-N 1 0 439.943 4.316 50 0 IIAARO Cc1cc(C)n(CC(=O)N(Cc2cccnc2)CC2CC[NH+](Cc3ccccc3C)CC2)n1 ZINC000012319746 524501398 /nfs/dbraw/zinc/50/13/98/524501398.db2.gz GIWPNAQPAUZGFM-UHFFFAOYSA-N 1 0 445.611 4.144 50 0 IIAARO C[C@H](COc1ccccc1)[NH+]1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1 ZINC000012434823 524593626 /nfs/dbraw/zinc/59/36/26/524593626.db2.gz JCIKKFZPLOFYEZ-HSZRJFAPSA-N 1 0 435.612 4.295 50 0 IIAARO Cc1ccc(Cl)cc1NC(=O)N1CCN(c2cc(N3CCCCC3)[nH+]c(C)n2)CC1 ZINC000021795868 524748672 /nfs/dbraw/zinc/74/86/72/524748672.db2.gz UAEFESHQDJUZDL-UHFFFAOYSA-N 1 0 428.968 4.091 50 0 IIAARO C[C@@H]1C[N@H+](CCC(=O)N2CCC([C@@H](O)c3cccs3)CC2)Cc2cc(Cl)ccc2O1 ZINC000012195506 524937033 /nfs/dbraw/zinc/93/70/33/524937033.db2.gz JVKUDGHTPWGNNV-WAIKUNEKSA-N 1 0 449.016 4.347 50 0 IIAARO Cc1ccccc1C[NH+]1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cnn(C(C)C)c2)CC1 ZINC000014968166 525134934 /nfs/dbraw/zinc/13/49/34/525134934.db2.gz DXJDIVCVJAGRIC-VWLOTQADSA-N 1 0 438.616 4.306 50 0 IIAARO Cc1ccccc1C[NH+]1CCN(Cc2csc(CC(=O)Nc3ccccc3C)n2)CC1 ZINC000022790387 525142312 /nfs/dbraw/zinc/14/23/12/525142312.db2.gz RQQOPMMXUPLBDX-UHFFFAOYSA-N 1 0 434.609 4.259 50 0 IIAARO C[C@@H](NC(=S)Nc1ccc(Br)cc1)[C@H](c1ccccc1)N1CC[NH+](C)CC1 ZINC000022031388 525385603 /nfs/dbraw/zinc/38/56/03/525385603.db2.gz BBNVNNBGIQAVNB-OXQOHEQNSA-N 1 0 447.446 4.113 50 0 IIAARO Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)OCO3)C2CC[NH+](CCC(C)C)CC2)cc1 ZINC000034683834 525513733 /nfs/dbraw/zinc/51/37/33/525513733.db2.gz XTLIIHDOSAFATA-UHFFFAOYSA-N 1 0 444.597 4.430 50 0 IIAARO C[C@@H]([NH2+]Cc1ccccc1CN1CCOCC1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000012758323 525537511 /nfs/dbraw/zinc/53/75/11/525537511.db2.gz BRDGGBRRTLIZIY-OAQYLSRUSA-N 1 0 429.564 4.303 50 0 IIAARO COc1cccc(-c2noc(NCC3CC[NH+](Cc4ccccc4F)CC3)n2)c1OC ZINC000021630997 525739881 /nfs/dbraw/zinc/73/98/81/525739881.db2.gz MCDGZAOJZLVZLL-UHFFFAOYSA-N 1 0 426.492 4.217 50 0 IIAARO C[C@@]1(C2CC[NH+](Cc3cc4ccccc4o3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O ZINC000012213189 525825814 /nfs/dbraw/zinc/82/58/14/525825814.db2.gz ACRUXTXGDBUXKW-MHZLTWQESA-N 1 0 443.547 4.123 50 0 IIAARO COc1cccc(CC2(CO)CC[NH+](Cc3cc(F)ccc3-n3nc(C)cc3C)CC2)c1 ZINC000012297792 525877318 /nfs/dbraw/zinc/87/73/18/525877318.db2.gz DTEXIYUSULQFOF-UHFFFAOYSA-N 1 0 437.559 4.454 50 0 IIAARO COc1cccc(CC[NH2+]Cc2c(C(=O)N3CCCCCCC3)nc3sccn23)c1 ZINC000020598953 525901385 /nfs/dbraw/zinc/90/13/85/525901385.db2.gz FMOCOAFBUCYLHN-UHFFFAOYSA-N 1 0 426.586 4.143 50 0 IIAARO Cc1cn2c(C(=O)N(C)CC3CC[NH+](CCc4ccc(Cl)cc4)CC3)csc2n1 ZINC000012305735 525912511 /nfs/dbraw/zinc/91/25/11/525912511.db2.gz BLWIQBOGOYSDFA-UHFFFAOYSA-N 1 0 431.005 4.384 50 0 IIAARO COc1cccc(CN2C[C@@H]3C[C@@H](c4ccc(-n5cccn5)cc4C)[N@@H+]4CCC[C@@]34C2=O)c1 ZINC000012713094 525957064 /nfs/dbraw/zinc/95/70/64/525957064.db2.gz CFENXHSVTBQMJO-NOOLENRPSA-N 1 0 442.563 4.127 50 0 IIAARO COc1cccc(NC(=O)[C@@H]2Cc3ccccc3N3CC[N@H+](Cc4ccc(F)cc4)C[C@H]23)c1 ZINC000035870687 526198183 /nfs/dbraw/zinc/19/81/83/526198183.db2.gz HKHRVFDJYYDLOV-AOYPEHQESA-N 1 0 445.538 4.336 50 0 IIAARO O=C(NC[C@@H]1CCC[N@H+](Cc2cnc(-c3ccccc3)s2)C1)c1[nH]nc2ccccc21 ZINC000012443431 526513724 /nfs/dbraw/zinc/51/37/24/526513724.db2.gz YQDBZWUURZJLCN-KRWDZBQOSA-N 1 0 431.565 4.328 50 0 IIAARO O=C(NCc1ccccc1F)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035870689 526752601 /nfs/dbraw/zinc/75/26/01/526752601.db2.gz RMMDZNHRORDELP-JYFHCDHNSA-N 1 0 447.529 4.144 50 0 IIAARO O=C(NCc1cccnc1)c1ccc(N2CCC([NH2+]C3C4CC5CC(C4)CC3C5)CC2)cc1 ZINC000012242850 526768165 /nfs/dbraw/zinc/76/81/65/526768165.db2.gz CSLZOLFOMSMABW-UHFFFAOYSA-N 1 0 444.623 4.395 50 0 IIAARO O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000012882489 526853451 /nfs/dbraw/zinc/85/34/51/526853451.db2.gz IHMMZTNWPKAEER-UHFFFAOYSA-N 1 0 441.575 4.386 50 0 IIAARO Cc1nc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc(N2CCCCC2)[nH+]1 ZINC000021795187 526964544 /nfs/dbraw/zinc/96/45/44/526964544.db2.gz ZNHMEZDSQDEJHK-UHFFFAOYSA-N 1 0 448.493 4.148 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21 ZINC000022407055 527531004 /nfs/dbraw/zinc/53/10/04/527531004.db2.gz AODQPNYWAZRQLT-JWQCQUIFSA-N 1 0 445.607 4.163 50 0 IIAARO Cn1nc(C(=O)NCCC[N@H+](Cc2ccco2)C2CCCC2)c2c1-c1ccccc1OC2 ZINC000020484930 527543668 /nfs/dbraw/zinc/54/36/68/527543668.db2.gz JSLFOUNLZLCVSR-UHFFFAOYSA-N 1 0 434.540 4.137 50 0 IIAARO OCCn1c2cc(Cl)ccc2nc1CN1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000022804607 527576415 /nfs/dbraw/zinc/57/64/15/527576415.db2.gz LOAPTHJZLODSRV-UHFFFAOYSA-N 1 0 434.971 4.153 50 0 IIAARO Cn1ncc2c1nc(N1CCC([NH+]3CCCCC3)CC1)nc2NCc1ccccc1Cl ZINC000021929217 527582112 /nfs/dbraw/zinc/58/21/12/527582112.db2.gz HDLIEOXUOZSNLJ-UHFFFAOYSA-N 1 0 439.995 4.084 50 0 IIAARO CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+](CC)CC)c1ccccc1[S@@]2=O ZINC000013154572 535411927 /nfs/dbraw/zinc/41/19/27/535411927.db2.gz TYCOHDNYAYQQMC-PMERELPUSA-N 1 0 429.542 4.132 50 0 IIAARO O=C(Cc1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccco2)cc1)NCC[NH+]1CCCC1 ZINC000034679672 555798656 /nfs/dbraw/zinc/79/86/56/555798656.db2.gz YIYPELLAZYUNJM-UHFFFAOYSA-N 1 0 449.526 4.020 50 0 IIAARO CC(=O)C1(c2ccccc2)CC[NH+](Cc2cccc(C(=O)NCc3ccccn3)c2)CC1 ZINC000034684974 555820664 /nfs/dbraw/zinc/82/06/64/555820664.db2.gz RESPHGHUBBSLFM-UHFFFAOYSA-N 1 0 427.548 4.134 50 0 IIAARO CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)C(=O)CC(C)C ZINC000034835547 555913869 /nfs/dbraw/zinc/91/38/69/555913869.db2.gz SYDPVKTYCGOCKB-UHFFFAOYSA-N 1 0 443.611 4.246 50 0 IIAARO COc1cc(C[NH2+]Cc2ccccc2)cc(Br)c1OCC(=O)NC(C)(C)C ZINC000008443872 556178691 /nfs/dbraw/zinc/17/86/91/556178691.db2.gz YZNVTJOYRNAGLJ-UHFFFAOYSA-N 1 0 435.362 4.041 50 0 IIAARO COCCNC(=O)c1ccc(OC)cc1OC1CC[NH+](Cc2ccc3ccccc3c2)CC1 ZINC000011710327 556347722 /nfs/dbraw/zinc/34/77/22/556347722.db2.gz VCFHJNNLJXJJSX-UHFFFAOYSA-N 1 0 448.563 4.268 50 0 IIAARO COc1cc(O)ccc1C[NH+]1CCC2(C[C@@H]2C(=O)N2CC=C(c3ccccc3)CC2)CC1 ZINC000011783603 556351787 /nfs/dbraw/zinc/35/17/87/556351787.db2.gz GUJMFXLLKJQWPI-XMMPIXPASA-N 1 0 432.564 4.319 50 0 IIAARO CCN(C[C@@H]1CCC[N@H+](CCc2cccc(OC)c2)C1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000011817756 556360072 /nfs/dbraw/zinc/36/00/72/556360072.db2.gz IGLWZWTXNSJLGA-HXUWFJFHSA-N 1 0 439.556 4.232 50 0 IIAARO O=C(c1cc(-c2ccccc2F)n[nH]1)N1CC[C@@]2(C1)CCC[N@@H+](Cc1ccccc1F)C2 ZINC000011818983 556360908 /nfs/dbraw/zinc/36/09/08/556360908.db2.gz CRFHLIYXOJMJPC-VWLOTQADSA-N 1 0 436.506 4.483 50 0 IIAARO CN(Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2)C[C@@H]1CCC[N@H+](C)C1 ZINC000011843395 556366726 /nfs/dbraw/zinc/36/67/26/556366726.db2.gz BQKOWUJRGQHUQO-OAQYLSRUSA-N 1 0 432.568 4.101 50 0 IIAARO COCCN(CC1CC[NH+](Cc2ccccc2F)CC1)C(=O)c1ccc(OC)c(C)c1 ZINC000011844264 556367109 /nfs/dbraw/zinc/36/71/09/556367109.db2.gz LXAZEKBGCQILDQ-UHFFFAOYSA-N 1 0 428.548 4.144 50 0 IIAARO CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)NCC1([NH+]2CCCCC2)CCCCC1 ZINC000014111686 556369879 /nfs/dbraw/zinc/36/98/79/556369879.db2.gz YNCKXXLAUUEJNF-OAQYLSRUSA-N 1 0 435.559 4.024 50 0 IIAARO CC(C)c1cc(C(=O)N(C[C@H]2CCCO2)CC2CC[NH+](Cc3ccccc3F)CC2)on1 ZINC000011873741 556369970 /nfs/dbraw/zinc/36/99/70/556369970.db2.gz NBCBLSSBMTWUQO-OAQYLSRUSA-N 1 0 443.563 4.471 50 0 IIAARO Cc1sc2ncnc(N[C@H](C)C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)c2c1C ZINC000014115370 556370492 /nfs/dbraw/zinc/37/04/92/556370492.db2.gz NLLRKAYNBGBVJN-QGZVFWFLSA-N 1 0 437.613 4.411 50 0 IIAARO CC(C)C[NH+]1CCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)CC1 ZINC000011912720 556375620 /nfs/dbraw/zinc/37/56/20/556375620.db2.gz FJYWBECDBHXJDI-UHFFFAOYSA-N 1 0 445.485 4.280 50 0 IIAARO CC[NH+](CC)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)Cc1cccc(C)c1 ZINC000011913118 556375985 /nfs/dbraw/zinc/37/59/85/556375985.db2.gz RXIZIUYQQLFWIB-UHFFFAOYSA-N 1 0 425.554 4.414 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2C)[NH+]2CCCC2)cc1 ZINC000014141766 556376727 /nfs/dbraw/zinc/37/67/27/556376727.db2.gz VJFSPGPJIVWQAO-RUZDIDTESA-N 1 0 446.595 4.432 50 0 IIAARO CCOc1ccc2nc(N3CCC([NH+]4CCC([C@@H](O)C(C)C)CC4)CC3)nc(C)c2c1 ZINC000012004231 556386337 /nfs/dbraw/zinc/38/63/37/556386337.db2.gz CVXZSGWURFVBHK-DEOSSOPVSA-N 1 0 426.605 4.035 50 0 IIAARO Cn1cnnc1Sc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)o1 ZINC000012025736 556387809 /nfs/dbraw/zinc/38/78/09/556387809.db2.gz HPGIZFUCPYSYTM-MRXNPFEDSA-N 1 0 443.548 4.329 50 0 IIAARO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)N(C)[C@H](C)c2ccon2)c1 ZINC000012074652 556397222 /nfs/dbraw/zinc/39/72/22/556397222.db2.gz SALFAKUFGNXYCV-QGZVFWFLSA-N 1 0 427.545 4.302 50 0 IIAARO O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000032579014 556406028 /nfs/dbraw/zinc/40/60/28/556406028.db2.gz YNXDLOVQQIJUEM-UHFFFAOYSA-N 1 0 446.551 4.259 50 0 IIAARO CC[NH+](CC)CCN(C(=O)c1ccc(C(=O)OC)cc1)c1nc2ccc(C)cc2s1 ZINC000004359438 556409391 /nfs/dbraw/zinc/40/93/91/556409391.db2.gz JADSKEIXIBIMGR-UHFFFAOYSA-N 1 0 425.554 4.380 50 0 IIAARO CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1 ZINC000032820804 556412469 /nfs/dbraw/zinc/41/24/69/556412469.db2.gz UDSPRHRHJISQBE-GOSISDBHSA-N 1 0 435.996 4.068 50 0 IIAARO O=C(CN1CC[NH+](CCc2ccccc2)CC1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000022935104 556414985 /nfs/dbraw/zinc/41/49/85/556414985.db2.gz OBTGEMICGQKRQX-UHFFFAOYSA-N 1 0 425.882 4.158 50 0 IIAARO CCN(CC)C(=O)c1cccc(NC(=O)C[NH2+][C@H](C)c2ccc(Br)cc2)c1 ZINC000012991797 556428717 /nfs/dbraw/zinc/42/87/17/556428717.db2.gz JVAPCHFFZRZXNV-OAHLLOKOSA-N 1 0 432.362 4.220 50 0 IIAARO CCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](Cc2ccccc2)C1 ZINC000014733001 556437436 /nfs/dbraw/zinc/43/74/36/556437436.db2.gz KKJLKEFTAYYKDA-BJKOFHAPSA-N 1 0 433.596 4.168 50 0 IIAARO COc1cc(C(=O)NC[C@@H](c2ccc(C)cc2)[NH+]2CCCCCC2)cc(OC)c1OC ZINC000027989289 556439284 /nfs/dbraw/zinc/43/92/84/556439284.db2.gz HVADJYHHOITVQB-NRFANRHFSA-N 1 0 426.557 4.368 50 0 IIAARO COc1cc(C(=O)NC[C@H](c2ccc(C)cc2)[NH+]2CCCCCC2)cc(OC)c1OC ZINC000027989283 556439427 /nfs/dbraw/zinc/43/94/27/556439427.db2.gz HVADJYHHOITVQB-OAQYLSRUSA-N 1 0 426.557 4.368 50 0 IIAARO CCc1c(C(=O)N2CCC(Cc3ccccc3)CC2)c(=O)cc(C)n1CC[NH+]1CCCCC1 ZINC000014885687 556455164 /nfs/dbraw/zinc/45/51/64/556455164.db2.gz ZYUXSUDGVHFAPI-UHFFFAOYSA-N 1 0 449.639 4.300 50 0 IIAARO CC(=O)Nc1nc(C(=O)N(CCC[NH+](C)C)C(c2ccccc2)c2ccccc2)cs1 ZINC000072277468 556458740 /nfs/dbraw/zinc/45/87/40/556458740.db2.gz XRZHPTFOVZAQAJ-UHFFFAOYSA-N 1 0 436.581 4.285 50 0 IIAARO COc1ccc(CN2CCc3sccc3C2)cc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000014955908 556462265 /nfs/dbraw/zinc/46/22/65/556462265.db2.gz BAOGVFBCVGCISF-JOCHJYFZSA-N 1 0 444.641 4.321 50 0 IIAARO O=c1c2c(ncn1Cc1ccccn1)sc1c2CC[C@H]([NH2+]Cc2cccc(Cl)c2)C1 ZINC000014970178 556466741 /nfs/dbraw/zinc/46/67/41/556466741.db2.gz UAYYWEHYMDVALG-KRWDZBQOSA-N 1 0 436.968 4.202 50 0 IIAARO O=C(c1coc2c1C(=O)CCC2)N(C[C@@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000014976284 556468991 /nfs/dbraw/zinc/46/89/91/556468991.db2.gz CGKVWVNDOXPIDK-FQEVSTJZSA-N 1 0 428.573 4.074 50 0 IIAARO COc1cc(NC(=O)N[C@H](C[N@@H+]2CCc3ccccc3C2)C(C)(C)C)ccc1NC(C)=O ZINC000072289427 556485119 /nfs/dbraw/zinc/48/51/19/556485119.db2.gz OHZOLLASUONXCB-HSZRJFAPSA-N 1 0 438.572 4.248 50 0 IIAARO CC[N@H+](CCn1cccn1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000015064918 556492114 /nfs/dbraw/zinc/49/21/14/556492114.db2.gz SCFLVDOYQPPRKJ-UHFFFAOYSA-N 1 0 429.524 4.046 50 0 IIAARO Cc1cc(O[C@H](C)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c2c(C)c(C)c(=O)oc2c1 ZINC000013557107 556517164 /nfs/dbraw/zinc/51/71/64/556517164.db2.gz LWMAVQCSRNDZER-HXUWFJFHSA-N 1 0 448.563 4.266 50 0 IIAARO CCCN(Cc1ccco1)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1 ZINC000034836455 556583128 /nfs/dbraw/zinc/58/31/28/556583128.db2.gz VMHDGATWWOQTGN-UHFFFAOYSA-N 1 0 425.552 4.077 50 0 IIAARO CCc1nnc2c(NCCC[N@@H+]3CCN(c4cccc(C)c4)[C@@H](C)C3)nc3ccccc3n12 ZINC000016162624 556586670 /nfs/dbraw/zinc/58/66/70/556586670.db2.gz TYMWHFTVRWQVGA-FQEVSTJZSA-N 1 0 443.599 4.161 50 0 IIAARO COc1cc(C[NH2+][C@@H](C)c2ccccc2)ccc1OCc1ccc2c(c1)n(C)c(=O)n2C ZINC000016576945 556616396 /nfs/dbraw/zinc/61/63/96/556616396.db2.gz MTSIOVQXHGDULI-SFHVURJKSA-N 1 0 431.536 4.315 50 0 IIAARO COc1cccc(-c2nn(C)c3sc(C(=O)NCCC[NH+]4CCCCCC4)cc23)c1 ZINC000005007103 556620304 /nfs/dbraw/zinc/62/03/04/556620304.db2.gz OMCHXSHIQDTKCS-UHFFFAOYSA-N 1 0 426.586 4.306 50 0 IIAARO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)C(C)(C)C)c1 ZINC000033787157 556635136 /nfs/dbraw/zinc/63/51/36/556635136.db2.gz XXAKPPYKBYUAGJ-BJESRGMDSA-N 1 0 428.532 4.434 50 0 IIAARO C[NH+](C)[C@@H](CNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)C1CCCCC1 ZINC000032927007 556656124 /nfs/dbraw/zinc/65/61/24/556656124.db2.gz ABGVUXXEXYDKCU-INIZCTEOSA-N 1 0 443.901 4.222 50 0 IIAARO Cc1ccccc1N1CC[NH+]([C@H]2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1 ZINC000055060756 556733007 /nfs/dbraw/zinc/73/30/07/556733007.db2.gz NUSWLZOUMCSICI-IBGZPJMESA-N 1 0 431.502 4.441 50 0 IIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(-n2cccn2)cc1 ZINC000058161778 556765456 /nfs/dbraw/zinc/76/54/56/556765456.db2.gz QWFUALAOVALUFA-UHFFFAOYSA-N 1 0 437.547 4.447 50 0 IIAARO CC[N@H+](C)Cc1cccc(CNC(=O)N[C@H](CN2CCCCCC2=O)c2ccccc2)c1 ZINC000058202287 556771422 /nfs/dbraw/zinc/77/14/22/556771422.db2.gz SNJADQIHAWTEOB-XMMPIXPASA-N 1 0 436.600 4.081 50 0 IIAARO COc1ccc(Cc2nc3c4c5c(sc4ncn3n2)C(C)(C)[NH2+]C(C)(C)C5)cc1OC ZINC000019593632 556829717 /nfs/dbraw/zinc/82/97/17/556829717.db2.gz LHAHCSJFZXBEGR-UHFFFAOYSA-N 1 0 437.569 4.106 50 0 IIAARO CCNc1cc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)nc(C)[nH+]1 ZINC000067603547 556843753 /nfs/dbraw/zinc/84/37/53/556843753.db2.gz NVPSNOHZFCVZDL-UHFFFAOYSA-N 1 0 442.873 4.243 50 0 IIAARO Cc1nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc(N2CCCCC2)[nH+]1 ZINC000067614124 556844275 /nfs/dbraw/zinc/84/42/75/556844275.db2.gz YICLVNLFYZIPQG-UHFFFAOYSA-N 1 0 441.579 4.405 50 0 IIAARO COc1ccccc1N1CC[NH+]([C@H]2CCCN(C(=O)c3cccc4c(C)c(C)[nH]c43)C2)CC1 ZINC000067755060 556846253 /nfs/dbraw/zinc/84/62/53/556846253.db2.gz UXMYALODCWAEFN-NRFANRHFSA-N 1 0 446.595 4.220 50 0 IIAARO O=C(CCc1ccccc1F)N1CCC[C@@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000067880241 556847649 /nfs/dbraw/zinc/84/76/49/556847649.db2.gz MJRDYJCLJLAIEW-JOCHJYFZSA-N 1 0 429.967 4.225 50 0 IIAARO NS(=O)(=O)c1ccc(CC[NH2+]Cc2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 ZINC000019990558 556956754 /nfs/dbraw/zinc/95/67/54/556956754.db2.gz ZKYQGFYWZZMQDI-UHFFFAOYSA-N 1 0 425.337 4.233 50 0 IIAARO Cc1ccc(Cl)cc1N1CC[NH+](C[C@@H](O)COCC23CC4CC(CC(C4)C2)C3)CC1 ZINC000023115057 557005517 /nfs/dbraw/zinc/00/55/17/557005517.db2.gz GDWQJDGOVIPRAR-ZFDSFTMVSA-N 1 0 433.036 4.364 50 0 IIAARO CCNC(=O)[C@@H]1C[C@H]([NH2+]C2C3CC4CC(C3)CC2C4)CN1Cc1cccc2ccccc21 ZINC000020293876 557005906 /nfs/dbraw/zinc/00/59/06/557005906.db2.gz SXBFXZDUMRDJPI-NITYFSHHSA-N 1 0 431.624 4.333 50 0 IIAARO CC[NH+](CC)CCNc1nc2c(cnn2-c2ccccc2)c(Nc2ccc(OC)cc2)n1 ZINC000017287684 557045214 /nfs/dbraw/zinc/04/52/14/557045214.db2.gz AFPSJLFXIGAQDF-UHFFFAOYSA-N 1 0 431.544 4.321 50 0 IIAARO Cc1csc(-c2cc(S(=O)(=O)NCCC[N@@H+]3CCc4ccccc4C3)c(C)s2)n1 ZINC000033290015 557071925 /nfs/dbraw/zinc/07/19/25/557071925.db2.gz SLZRYMQFSMWXCF-UHFFFAOYSA-N 1 0 447.651 4.215 50 0 IIAARO COc1ccc(OC)c(NC(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000023253863 557078882 /nfs/dbraw/zinc/07/88/82/557078882.db2.gz DBWGTDDCBXNMLH-UHFFFAOYSA-N 1 0 445.563 4.050 50 0 IIAARO O=C(CC[C@@H]1CCC[N@H+](Cc2cc3ccccc3o2)C1)N1CCN(c2ccccn2)CC1 ZINC000023478581 557093997 /nfs/dbraw/zinc/09/39/97/557093997.db2.gz ZHNUZHYAWMWNFD-NRFANRHFSA-N 1 0 432.568 4.169 50 0 IIAARO CCC(CC)C(=O)N(CC[NH+](C)C)Cc1cc(NC(=O)CC(C)(C)C)ccc1N(C)C ZINC000006722108 557126184 /nfs/dbraw/zinc/12/61/84/557126184.db2.gz RNSCSWQQRNQBEN-UHFFFAOYSA-N 1 0 432.653 4.454 50 0 IIAARO CC[NH+]1CCC(Nc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c32)CC1 ZINC000023968234 557128233 /nfs/dbraw/zinc/12/82/33/557128233.db2.gz WMPPBDQYEGXCAP-UHFFFAOYSA-N 1 0 443.642 4.148 50 0 IIAARO CCN1C(=O)N(C)C(=O)C12CC[NH+](Cc1cccc(Oc3ccc(Cl)cc3)c1)CC2 ZINC000014748359 557227723 /nfs/dbraw/zinc/22/77/23/557227723.db2.gz ARZRFAJIFZPTMT-UHFFFAOYSA-N 1 0 427.932 4.381 50 0 IIAARO COCCCN(C[C@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)CCn1ccc2cccc(OC)c21 ZINC000583647597 557241174 /nfs/dbraw/zinc/24/11/74/557241174.db2.gz QOHABHYRBNGTAM-DHIUTWEWSA-N 1 0 441.616 4.170 50 0 biogenic IIAARO CCn1c2ccc(C(=O)NC[C@@H](c3ccccc3Cl)[NH+](CC)CC)cc2nc(C)c1=O ZINC000027579006 557266178 /nfs/dbraw/zinc/26/61/78/557266178.db2.gz SGYCWHQSYQJHKQ-QFIPXVFZSA-N 1 0 440.975 4.191 50 0 IIAARO Cc1ccc([C@H](CNC(=O)COc2ccc(Br)cc2)[NH+]2CCCCC2)cc1 ZINC000027581542 557266439 /nfs/dbraw/zinc/26/64/39/557266439.db2.gz CWHLUOIURNGUGF-NRFANRHFSA-N 1 0 431.374 4.480 50 0 IIAARO O=C1C[C@@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(Cl)cc1 ZINC000100644359 557267590 /nfs/dbraw/zinc/26/75/90/557267590.db2.gz KLMLSJGHXCBOAO-GOSISDBHSA-N 1 0 425.941 4.461 50 0 IIAARO CC[NH+](CC)CCOc1c(Br)cc2oc(=O)sc2c1Br ZINC000000823391 557269175 /nfs/dbraw/zinc/26/91/75/557269175.db2.gz ISVHVAQYZIFPNR-UHFFFAOYSA-N 1 0 425.142 4.100 50 0 IIAARO CC[NH+]1CCN(Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)CC1 ZINC000033029211 557321566 /nfs/dbraw/zinc/32/15/66/557321566.db2.gz XTCXBLUMKZELFF-UHFFFAOYSA-N 1 0 428.005 4.378 50 0 IIAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)Cn1ccc2c1ccnc2SCc1ccc(F)cc1 ZINC000033298589 557330754 /nfs/dbraw/zinc/33/07/54/557330754.db2.gz PTQQEZGBJTZVQF-SFHVURJKSA-N 1 0 440.588 4.458 50 0 IIAARO CCOC(=O)c1c(NC(=O)CN(C)C2CC[NH+](C)CC2)sc(C)c1-c1ccc(C)cc1 ZINC000014361499 557336520 /nfs/dbraw/zinc/33/65/20/557336520.db2.gz XKMKLNMMVYDQBO-UHFFFAOYSA-N 1 0 443.613 4.173 50 0 IIAARO Cn1nc(C(C)(C)C)cc1C(=O)N1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000023427098 557353659 /nfs/dbraw/zinc/35/36/59/557353659.db2.gz MECDMAYWTZWQBE-UHFFFAOYSA-N 1 0 442.607 4.364 50 0 IIAARO O=C(NCc1ccc2c(c1)OCO2)[C@@H]1C[C@@H](c2ccccc2)C[N@H+](Cc2ccccc2)C1 ZINC000105044931 557474244 /nfs/dbraw/zinc/47/42/44/557474244.db2.gz CDVZHNAGNRTIEH-DNQXCXABSA-N 1 0 428.532 4.337 50 0 IIAARO C[N@H+](CCCNC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Cc1ccccc1 ZINC000045861793 557545998 /nfs/dbraw/zinc/54/59/98/557545998.db2.gz SEIALAUEUGMJGT-RUZDIDTESA-N 1 0 429.564 4.186 50 0 IIAARO COC[C@@H](CCCNC(=O)OC(C)(C)C)[NH2+][C@@H]1CCN(c2ccc(C(F)(F)F)cc2)C1 ZINC000225633208 557754749 /nfs/dbraw/zinc/75/47/49/557754749.db2.gz NEGZSWKQGPVOFX-QZTJIDSGSA-N 1 0 445.526 4.194 50 0 IIAARO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@@H+]1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000014071077 557836937 /nfs/dbraw/zinc/83/69/37/557836937.db2.gz HWAHFMOOZCAWFA-DLBZAZTESA-N 1 0 434.565 4.240 50 0 IIAARO Cc1ccc(/C=C2/C(=O)N3c4ccccc4[C@@]45CC[N@H+]6CC7=CCO[C@@H]2[C@H]([C@@H]34)[C@H]7C[C@H]65)cc1 ZINC000245226050 557849535 /nfs/dbraw/zinc/84/95/35/557849535.db2.gz GFIRKZRNWVSINQ-RLTPGFAISA-N 1 0 436.555 4.094 50 0 IIAARO COc1cc(CNc2nc(C)c(-c3ccn(C[C@H]4CCC[N@H+](C)C4)n3)s2)ccc1F ZINC000012028251 562980396 /nfs/dbraw/zinc/98/03/96/562980396.db2.gz SBWPJAYWZKIYJX-KRWDZBQOSA-N 1 0 429.565 4.417 50 0 IIAARO CC(=O)c1ccccc1OC[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020419427 563024815 /nfs/dbraw/zinc/02/48/15/563024815.db2.gz DVXWKHCUMHCUFT-VWLOTQADSA-N 1 0 444.575 4.036 50 0 IIAARO CC(C)[N@@H+]1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C ZINC000257355169 568731349 /nfs/dbraw/zinc/73/13/49/568731349.db2.gz OEYYOVRNPJSWTO-IBGZPJMESA-N 1 0 434.584 4.211 50 0 IIAARO COc1cc2cc(C[NH2+]CCc3ccccn3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC ZINC000299777321 568757074 /nfs/dbraw/zinc/75/70/74/568757074.db2.gz NIABGOZHLATYKF-UHFFFAOYSA-N 1 0 443.547 4.103 50 0 IIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2nc3ccccc3n3cccc23)CC1 ZINC000015676915 568804322 /nfs/dbraw/zinc/80/43/22/568804322.db2.gz IRPNTOWSVUFMNQ-FQEVSTJZSA-N 1 0 433.600 4.085 50 0 IIAARO CC(=O)N1CCC(N(CCC[NH+]2CCC(C)CC2)C(=O)Nc2cc(C)cc(C)c2)CC1 ZINC000015679787 568805577 /nfs/dbraw/zinc/80/55/77/568805577.db2.gz TZXZWOXPJOHAGG-UHFFFAOYSA-N 1 0 428.621 4.270 50 0 IIAARO COc1cccc(NC(=O)N2CCN(c3nc(C)cc(Nc4ccc(C)cc4)n3)CC2)c1 ZINC000015825039 568840555 /nfs/dbraw/zinc/84/05/55/568840555.db2.gz KXXKGWYSBILZDU-UHFFFAOYSA-N 1 0 432.528 4.200 50 0 IIAARO C[NH+](C)CCOC(=O)Nc1c(Br)cc(Br)cc1Br ZINC000000640972 568841692 /nfs/dbraw/zinc/84/16/92/568841692.db2.gz OAAXNADZRJEYQW-UHFFFAOYSA-N 1 0 444.949 4.084 50 0 IIAARO COc1ccc(COC[C@H](O)C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cc1OC ZINC000016044492 568868709 /nfs/dbraw/zinc/86/87/09/568868709.db2.gz ZXDXTZCGQKIDNV-RTBURBONSA-N 1 0 442.581 4.071 50 0 IIAARO CCc1ccc([C@@H](NC(=O)C[NH2+]CCOc2ccccc2OC)c2cccc(F)c2)cc1 ZINC000016695505 568938920 /nfs/dbraw/zinc/93/89/20/568938920.db2.gz RXBUNAVWJFCAIE-AREMUKBSSA-N 1 0 436.527 4.271 50 0 IIAARO C[NH+](C)CCNC(=O)c1coc(CN(Cc2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1 ZINC000036073088 568945676 /nfs/dbraw/zinc/94/56/76/568945676.db2.gz WIPGJQPQAZODDN-UHFFFAOYSA-N 1 0 448.611 4.466 50 0 IIAARO CCN(CC)c1onc(-c2ccccc2)c1C[N@H+](C[C@@H](O)COCC(C)C)CC1CC1 ZINC000036246101 568981701 /nfs/dbraw/zinc/98/17/01/568981701.db2.gz YTQUCTZODGXUKQ-JOCHJYFZSA-N 1 0 429.605 4.433 50 0 IIAARO COc1cccc(NC(=O)[C@@H]2Cc3ccccc3N3CC[N@H+](Cc4ccc(F)cc4)C[C@@H]23)c1 ZINC000169677782 568989667 /nfs/dbraw/zinc/98/96/67/568989667.db2.gz HKHRVFDJYYDLOV-RSXGOPAZSA-N 1 0 445.538 4.336 50 0 IIAARO CC(C)CNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169677372 568989710 /nfs/dbraw/zinc/98/97/10/568989710.db2.gz LPXDQHXXBPITLN-GGAORHGYSA-N 1 0 445.529 4.341 50 0 IIAARO Cc1ccccc1C1=NO[C@H](C[N@@H+](Cc2cccc(F)c2)C[C@@H](O)COC(C)(C)C)C1 ZINC000169680314 568990792 /nfs/dbraw/zinc/99/07/92/568990792.db2.gz MHHSXSQYTKQNJZ-YADHBBJMSA-N 1 0 428.548 4.305 50 0 IIAARO Cc1ccccc1C1=NO[C@H](C[N@@H+](Cc2ccccc2)C[C@@H](O)COCc2ccco2)C1 ZINC000169679380 568991125 /nfs/dbraw/zinc/99/11/25/568991125.db2.gz MRQYSCHCGOUHCA-VWNXMTODSA-N 1 0 434.536 4.161 50 0 IIAARO CC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306014 568995309 /nfs/dbraw/zinc/99/53/09/568995309.db2.gz CJLQARGRRACPPH-HXUWFJFHSA-N 1 0 439.556 4.107 50 0 IIAARO CC[C@@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1 ZINC000036308878 568995681 /nfs/dbraw/zinc/99/56/81/568995681.db2.gz YKDCUEZJYOAUCL-OFNKIYASSA-N 1 0 444.641 4.469 50 0 IIAARO CCOc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2C(=O)CN2CC[NH+](CC)CC2)cc1 ZINC000036344119 569080058 /nfs/dbraw/zinc/08/00/58/569080058.db2.gz QIXUMGRVWPFIGW-AREMUKBSSA-N 1 0 448.611 4.017 50 0 IIAARO COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C(=O)C[NH+]2CCC(C)CC2)c(OC)c1 ZINC000036343388 569080440 /nfs/dbraw/zinc/08/04/40/569080440.db2.gz KVGDPNNCHPOAFS-XMMPIXPASA-N 1 0 435.568 4.422 50 0 IIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H](O)COC ZINC000036346392 569081028 /nfs/dbraw/zinc/08/10/28/569081028.db2.gz JEJJZUYJSCSXKN-NRFANRHFSA-N 1 0 427.520 4.331 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1 ZINC000065023178 569089186 /nfs/dbraw/zinc/08/91/86/569089186.db2.gz IBYXLQFSVRGPDN-OAQYLSRUSA-N 1 0 441.595 4.127 50 0 IIAARO CC1CCN(c2nnc(-n3cccc3CNCCC[N@H+](C)C3CCCCC3)s2)CC1 ZINC000007002030 569117528 /nfs/dbraw/zinc/11/75/28/569117528.db2.gz KKBBJQJSQHVYFP-UHFFFAOYSA-N 1 0 430.666 4.309 50 0 IIAARO C[C@@H]1C[NH+](Cc2ccccc2)C[C@@H](C)C1N(C)C(=O)c1cnc2c(F)cc(F)cc2c1O ZINC000170600723 569142917 /nfs/dbraw/zinc/14/29/17/569142917.db2.gz DQAUQTUIKBZMFW-HZPDHXFCSA-N 1 0 439.506 4.447 50 0 IIAARO CN1CCN([C@@H](c2nc(-c3ccc(Oc4ccc(F)cc4)nc3)no2)c2ccccc2)CC1 ZINC000170615956 569146748 /nfs/dbraw/zinc/14/67/48/569146748.db2.gz FCYXATCPXJCUSV-HSZRJFAPSA-N 1 0 445.498 4.400 50 0 IIAARO O=C(NCCSc1ccc(Cl)cc1)[C@@H]1CCC[N@H+]1C1CCN(CC(F)(F)F)CC1 ZINC000089793775 569164065 /nfs/dbraw/zinc/16/40/65/569164065.db2.gz PVJAQEZGQOQIKP-SFHVURJKSA-N 1 0 449.970 4.039 50 0 IIAARO Cc1ccc(Cl)cc1N1CC[NH+](C[C@H](O)COCCOc2ccccc2C(C)C)CC1 ZINC000017121166 569174277 /nfs/dbraw/zinc/17/42/77/569174277.db2.gz NKGDFUXTHSWZCE-QFIPXVFZSA-N 1 0 447.019 4.350 50 0 IIAARO CC(C)(C)OC(=O)N1CC[C@@H](CN2CCO[C@H](c3cccc(Br)c3)C2)C1 ZINC000170637849 569178438 /nfs/dbraw/zinc/17/84/38/569178438.db2.gz ARGICGFFXFBWSL-YJBOKZPZSA-N 1 0 425.367 4.079 50 0 IIAARO Nc1c2c(nn1Cc1ccccc1)nc(NCC[NH+]1CCCCC1)nc2-c1cccc(F)c1 ZINC000037360326 569181480 /nfs/dbraw/zinc/18/14/80/569181480.db2.gz VGNJPBSMZFZKPQ-UHFFFAOYSA-N 1 0 445.546 4.161 50 0 IIAARO O=C(Cn1c(Cc2ccc(Cl)c(Cl)c2)nc2ccccc21)NCC[NH+]1CCCC1 ZINC000037397280 569193186 /nfs/dbraw/zinc/19/31/86/569193186.db2.gz IYTAWLFIPTVVNQ-UHFFFAOYSA-N 1 0 431.367 4.146 50 0 IIAARO CC(=O)c1ccc(NC(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019358576 569319016 /nfs/dbraw/zinc/31/90/16/569319016.db2.gz QKEZJUJHNHRCAV-UHFFFAOYSA-N 1 0 427.548 4.235 50 0 IIAARO CNS(=O)(=O)c1cccc(CNc2c(C)c(C)[nH+]c3ccc(Br)cc32)c1 ZINC000078903774 569320213 /nfs/dbraw/zinc/32/02/13/569320213.db2.gz AEHOZDXKJVDZGN-UHFFFAOYSA-N 1 0 434.359 4.134 50 0 IIAARO CCC(CC)(CC(=O)OC)[NH2+]CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000079068498 569324412 /nfs/dbraw/zinc/32/44/12/569324412.db2.gz YUKZCVIPEPYQGJ-MRXNPFEDSA-N 1 0 433.599 4.199 50 0 IIAARO O=C(C1C[NH+](C(c2ccccc2)c2ccccc2)C1)N1CCN(Cc2ccccc2)CC1 ZINC000094993083 569355779 /nfs/dbraw/zinc/35/57/79/569355779.db2.gz NBCDEOGETXZCCJ-UHFFFAOYSA-N 1 0 425.576 4.052 50 0 IIAARO CCOc1cc(C[NH2+]CC2([C@@H](C)CCO)CCC2)ccc1OCC(=O)Nc1ccccc1 ZINC000095463561 569370308 /nfs/dbraw/zinc/37/03/08/569370308.db2.gz FJKYDYYJYSVYJU-FQEVSTJZSA-N 1 0 440.584 4.381 50 0 IIAARO CC(C)(C)CC(=O)N1CCC([NH2+][C@@H]2CCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1 ZINC000095995891 569378835 /nfs/dbraw/zinc/37/88/35/569378835.db2.gz SDDWRWQRPUTHBX-GOSISDBHSA-N 1 0 426.388 4.116 50 0 IIAARO O=C(Nc1c[nH+]ccc1N1CCOCC1)c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1 ZINC000096011099 569379721 /nfs/dbraw/zinc/37/97/21/569379721.db2.gz RTQWPIJEBKAMKW-UHFFFAOYSA-N 1 0 433.899 4.367 50 0 IIAARO CCOC(=O)C1=NN(c2ccccc2)/C(=C/C2=[NH+]CCc3cc(OC)c(OC)cc32)S1 ZINC000096581277 569401653 /nfs/dbraw/zinc/40/16/53/569401653.db2.gz DEKCXZHITCNIAF-STZFKDTASA-N 1 0 437.521 4.020 50 0 IIAARO C[C@H](Oc1ccccc1)C(=O)NCc1ccccc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000097064078 569402932 /nfs/dbraw/zinc/40/29/32/569402932.db2.gz JJKQSJZZFXVMKC-QFIPXVFZSA-N 1 0 429.564 4.093 50 0 IIAARO COc1ccc(Br)cc1CCC(=O)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000225685599 569406943 /nfs/dbraw/zinc/40/69/43/569406943.db2.gz NLWLIKKZPJCWHA-NRFANRHFSA-N 1 0 443.385 4.050 50 0 IIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(-c2nnco2)cc1 ZINC000057362622 569432046 /nfs/dbraw/zinc/43/20/46/569432046.db2.gz PCPZBPXMEMKDQF-UHFFFAOYSA-N 1 0 439.519 4.311 50 0 IIAARO COc1ccc(CCC(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)cc1Br ZINC000030511547 569443084 /nfs/dbraw/zinc/44/30/84/569443084.db2.gz JNQIBTFNTSYUDI-QGZVFWFLSA-N 1 0 437.403 4.405 50 0 IIAARO Cc1c(C(=O)NC[C@H]2CCC[N@@H+]3CCCC[C@H]23)cnn1-c1ccc(OC(F)(F)F)cc1 ZINC000504253708 569443870 /nfs/dbraw/zinc/44/38/70/569443870.db2.gz DQZGUVLFYWXYJF-OXQOHEQNSA-N 1 0 436.478 4.074 50 0 IIAARO COc1ccc(NC(=O)[C@H]2CCCN(Cc3nc(-c4cccs4)no3)C2)cc1Cl ZINC000031056528 569452958 /nfs/dbraw/zinc/45/29/58/569452958.db2.gz BIHJLLOTOIZJSA-ZDUSSCGKSA-N 1 0 432.933 4.311 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)/C=C/c1c(C)nc2sc(C)cn12)c1cccc(OC)c1 ZINC000058590707 569456443 /nfs/dbraw/zinc/45/64/43/569456443.db2.gz HYWCOPSFCFJXFY-VIOKTNGOSA-N 1 0 426.586 4.234 50 0 IIAARO Cc1cccc(NC(=O)CNC(=O)C[N@H+](Cc2ccc(F)cc2)C2CCCCC2)c1C ZINC000008166038 569462450 /nfs/dbraw/zinc/46/24/50/569462450.db2.gz FJQIMMVQCNIPHL-UHFFFAOYSA-N 1 0 425.548 4.332 50 0 IIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 ZINC000008328730 569462635 /nfs/dbraw/zinc/46/26/35/569462635.db2.gz VGXPOLAMWNILIP-LJQANCHMSA-N 1 0 427.614 4.246 50 0 IIAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cccs2)C1 ZINC000008661213 569469807 /nfs/dbraw/zinc/46/98/07/569469807.db2.gz MMXTVPSXLXVUFL-AAUAJYIVSA-N 1 0 439.625 4.143 50 0 IIAARO Cc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[N@H+]2[C@H](C)CCC[C@@H]2C)cc1 ZINC000008811254 569476575 /nfs/dbraw/zinc/47/65/75/569476575.db2.gz FVGJNHJULDYXNX-TYBLODHISA-N 1 0 433.596 4.461 50 0 IIAARO O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000008855780 569479748 /nfs/dbraw/zinc/47/97/48/569479748.db2.gz HBVKJJPUEMEEKK-HSZRJFAPSA-N 1 0 434.584 4.233 50 0 IIAARO C[N@H+](Cc1ccccc1NC(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1)C1CCCCC1 ZINC000040089939 569487370 /nfs/dbraw/zinc/48/73/70/569487370.db2.gz KCFNPYLGMXWEQZ-NRFANRHFSA-N 1 0 426.605 4.317 50 0 IIAARO CC(=O)Nc1ccc(SCC(=O)NCc2ccccc2C[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000040107115 569488426 /nfs/dbraw/zinc/48/84/26/569488426.db2.gz BAXBCPFPFJKNCB-GOSISDBHSA-N 1 0 425.598 4.285 50 0 IIAARO CCCNC(=O)c1cccc(C[NH2+]Cc2cn(-c3ccccc3)nc2-c2ccncc2)c1 ZINC000040120194 569489414 /nfs/dbraw/zinc/48/94/14/569489414.db2.gz AMSUMXOLWNDCQK-UHFFFAOYSA-N 1 0 425.536 4.364 50 0 IIAARO O=S(=O)([C@H]1CC[N@H+](Cc2ccccc2)C1)N1CCC(c2nc3ccccc3s2)CC1 ZINC000040155830 569493998 /nfs/dbraw/zinc/49/39/98/569493998.db2.gz MUWKNPVLTNOKJW-FQEVSTJZSA-N 1 0 441.622 4.080 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H](CC(C)C)[NH2+][C@]12C(=O)Nc1ccccc12 ZINC000008995672 569495687 /nfs/dbraw/zinc/49/56/87/569495687.db2.gz SLKDYJURTYHIJA-YGJVYZRNSA-N 1 0 427.932 4.159 50 0 IIAARO COc1cccc([C@@H](CNC(=O)c2c(C)onc2-c2c(F)cccc2Cl)[NH+](C)C)c1 ZINC000069232930 569497803 /nfs/dbraw/zinc/49/78/03/569497803.db2.gz OYPBNXOKRKAXTH-GOSISDBHSA-N 1 0 431.895 4.484 50 0 IIAARO O=c1cc(CNC2CC[NH+](Cc3ccccc3)CC2)nc2scc(-c3ccccc3)n21 ZINC000040460150 569506514 /nfs/dbraw/zinc/50/65/14/569506514.db2.gz XPTCVJLOHSZKBA-UHFFFAOYSA-N 1 0 430.577 4.177 50 0 IIAARO Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC[NH+](C)C)occ3-c1ccc(Cl)cc1 ZINC000009304705 569521180 /nfs/dbraw/zinc/52/11/80/569521180.db2.gz LSAOUBKKBHZRAF-UHFFFAOYSA-N 1 0 438.911 4.388 50 0 IIAARO COc1ccccc1[C@@H]1c2c(ccc3ccccc32)Oc2ncn(CC[NH+](C)C)c(=N)c21 ZINC000009348046 569524380 /nfs/dbraw/zinc/52/43/80/569524380.db2.gz SVQMAFYLCSMLNY-HSZRJFAPSA-N 1 0 426.520 4.372 50 0 IIAARO CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009612443 569552878 /nfs/dbraw/zinc/55/28/78/569552878.db2.gz JWTQCVWAAYGGOM-HYBUGGRVSA-N 1 0 437.584 4.108 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2cccc(OCc3c(C)noc3C)c2)[NH+]2CCCC2)cc1 ZINC000009641837 569555772 /nfs/dbraw/zinc/55/57/72/569555772.db2.gz RBUGGFQQMDHGPF-VWLOTQADSA-N 1 0 449.551 4.446 50 0 IIAARO Cn1c2ccccc2c2c1c(=O)n(C1CCCCC1)cc2C(=O)NCCC[NH+]1CCCC1 ZINC000009674072 569559124 /nfs/dbraw/zinc/55/91/24/569559124.db2.gz OWHGTMMJICFVKN-UHFFFAOYSA-N 1 0 434.584 4.214 50 0 IIAARO CC[NH+](CC)CCCNC(=O)C[C@@H](C)CC(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000009805364 569568690 /nfs/dbraw/zinc/56/86/90/569568690.db2.gz ZEPULBARLDBGDO-OAQYLSRUSA-N 1 0 439.600 4.469 50 0 IIAARO CC[NH+](CC)CCCNC(=O)C[C@H](C)CC(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000009805365 569568710 /nfs/dbraw/zinc/56/87/10/569568710.db2.gz ZEPULBARLDBGDO-NRFANRHFSA-N 1 0 439.600 4.469 50 0 IIAARO CC[NH+](CC)CCNC(=O)[C@H]1CS[C@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C ZINC000009850344 569571388 /nfs/dbraw/zinc/57/13/88/569571388.db2.gz AVESIZBZFIQMDF-IEBWSBKVSA-N 1 0 442.025 4.149 50 0 IIAARO COc1cc(C(=O)NC[C@@H](c2cccc3ccccc32)[NH+]2CCCC2)cc(OC)c1OC ZINC000010330538 569581037 /nfs/dbraw/zinc/58/10/37/569581037.db2.gz LMIHTFDGDVSHSW-QFIPXVFZSA-N 1 0 434.536 4.433 50 0 IIAARO O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC1CC[NH+](Cc2ccsc2)CC1 ZINC000077200881 569586584 /nfs/dbraw/zinc/58/65/84/569586584.db2.gz GWUOTKZJYNJUHK-UHFFFAOYSA-N 1 0 432.533 4.099 50 0 IIAARO Cc1cccc(C(=O)N2CCC[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 ZINC000055037045 193932427 /nfs/dbraw/zinc/93/24/27/193932427.db2.gz OFDHNHRUAWGOPF-QFIPXVFZSA-N 1 0 431.502 4.441 50 0 IIAARO CCn1c2ccccc2c2nnc(NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)nc21 ZINC000009405483 132314943 /nfs/dbraw/zinc/31/49/43/132314943.db2.gz RJYVMLKIUSXACI-UHFFFAOYSA-N 1 0 449.990 4.277 50 0 IIAARO Cc1nc2ccccc2c2oc(C(=O)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)cc21 ZINC000009612363 132323552 /nfs/dbraw/zinc/32/35/52/132323552.db2.gz NEPWTMKZDQGRGO-UHFFFAOYSA-N 1 0 446.526 4.371 50 0 IIAARO CC(C)[NH+]1CCC(N2CCN(Cc3cccc(Oc4ccccc4)c3)C[C@@H]2CCO)CC1 ZINC000022851228 519670589 /nfs/dbraw/zinc/67/05/89/519670589.db2.gz SDPAXHSLKDBUAC-VWLOTQADSA-N 1 0 437.628 4.220 50 0 IIAARO CC[NH+](CC)CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(Cl)cc1)O2 ZINC000032983479 520619753 /nfs/dbraw/zinc/61/97/53/520619753.db2.gz WPFQHNUBSAKGET-STZFKDTASA-N 1 0 427.932 4.174 50 0 IIAARO CC[NH+](CC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1 ZINC000020508559 520680661 /nfs/dbraw/zinc/68/06/61/520680661.db2.gz WPGHDVMCQYUGKH-PKTZIBPZSA-N 1 0 439.625 4.429 50 0 IIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc(-n2c(-c3ccccc3)nc3cccnc32)cc1 ZINC000020934125 521638090 /nfs/dbraw/zinc/63/80/90/521638090.db2.gz BTTIZUZPXPYDJA-JOCHJYFZSA-N 1 0 425.536 4.302 50 0 IIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc(-n2c(-c3ccccc3)nc3cccnc32)cc1 ZINC000020934130 521657142 /nfs/dbraw/zinc/65/71/42/521657142.db2.gz BTTIZUZPXPYDJA-QFIPXVFZSA-N 1 0 425.536 4.302 50 0 IIAARO CC[NH+]1CCN(c2nc3ccc(OC(=O)c4ccc(Br)cc4)cc3s2)CC1 ZINC000012488689 521700831 /nfs/dbraw/zinc/70/08/31/521700831.db2.gz SUDVGBUNVVIKKU-UHFFFAOYSA-N 1 0 446.370 4.420 50 0 IIAARO COc1cc(CNCc2cc(C(C)C)no2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012457880 522462457 /nfs/dbraw/zinc/46/24/57/522462457.db2.gz MHIJBYSHKMWBRL-NRFANRHFSA-N 1 0 445.604 4.102 50 0 IIAARO COc1cc2c(cc1OC)[C@@H](C)N(CC[N@@H+]1CCc3cc(OC)c(OC)cc3[C@@H]1C)CC2 ZINC000035993562 523038428 /nfs/dbraw/zinc/03/84/28/523038428.db2.gz OIOVENDQAWCFQH-HDICACEKSA-N 1 0 440.584 4.259 50 0 biogenic IIAARO CN1CCC([NH+]2CCC(CN(Cc3ccncc3)C(=O)c3cccc(Cl)c3)CC2)CC1 ZINC000012307794 523767756 /nfs/dbraw/zinc/76/77/56/523767756.db2.gz VUQJOVQHGTXLBF-UHFFFAOYSA-N 1 0 441.019 4.184 50 0 IIAARO COCCOC1CC[NH+](Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2F)CC1 ZINC000012587651 523975694 /nfs/dbraw/zinc/97/56/94/523975694.db2.gz GHFCVOYJUXUNOP-UHFFFAOYSA-N 1 0 439.531 4.314 50 0 IIAARO CC[C@H](C)NC(=O)c1cnc(-c2ccc(C)cc2)nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000035988867 524001840 /nfs/dbraw/zinc/00/18/40/524001840.db2.gz VFBUZZJXEPCWGH-NRFANRHFSA-N 1 0 443.595 4.303 50 0 IIAARO CCc1ccc([C@H](CNC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)[NH+](C)C)cc1 ZINC000012780621 524048324 /nfs/dbraw/zinc/04/83/24/524048324.db2.gz OGJVSJUGCZUTEM-QHCPKHFHSA-N 1 0 442.003 4.174 50 0 IIAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2c3c(nc4ccccc42)C(=O)N(C2CCCCC2)C3)C1 ZINC000021915384 524224338 /nfs/dbraw/zinc/22/43/38/524224338.db2.gz OCCLVIBBYNVPBV-LJQANCHMSA-N 1 0 448.611 4.375 50 0 IIAARO Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCCC[N@@H+](C)C3CCCCC3)o2)c1 ZINC000020732891 524450099 /nfs/dbraw/zinc/45/00/99/524450099.db2.gz OKGIBXPPUGWFKY-UHFFFAOYSA-N 1 0 446.613 4.087 50 0 IIAARO Cc1cc(C[NH2+]C2CCN(c3ccc(NC(=O)c4ccc(C)cc4C)cc3)CC2)nn1C ZINC000012243015 524753912 /nfs/dbraw/zinc/75/39/12/524753912.db2.gz XBHVEVGLZOEASS-UHFFFAOYSA-N 1 0 431.584 4.356 50 0 IIAARO Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCC[NH+](C)C)o1 ZINC000012419259 525012611 /nfs/dbraw/zinc/01/26/11/525012611.db2.gz GDERCFCBBQQZPU-UHFFFAOYSA-N 1 0 433.961 4.500 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)N2CC[NH+](C)CC2)cc1 ZINC000022579703 525184626 /nfs/dbraw/zinc/18/46/26/525184626.db2.gz MWJBAWBMUQFSLL-AREMUKBSSA-N 1 0 429.564 4.081 50 0 IIAARO C[C@@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1cccc(Cl)c1 ZINC000012796058 525409065 /nfs/dbraw/zinc/40/90/65/525409065.db2.gz CWNKNHHGRJVXRD-PXAZEXFGSA-N 1 0 425.838 4.297 50 0 IIAARO C[C@H]([NH2+]Cc1ccccc1CN1CCOCC1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000012758328 525462154 /nfs/dbraw/zinc/46/21/54/525462154.db2.gz BRDGGBRRTLIZIY-NRFANRHFSA-N 1 0 429.564 4.303 50 0 IIAARO Cc1ccn(CCC(=O)N(Cc2cccnc2)CC2CC[NH+](Cc3ccccc3C)CC2)n1 ZINC000011820515 525600118 /nfs/dbraw/zinc/60/01/18/525600118.db2.gz NUIPGUWGRBOGAQ-UHFFFAOYSA-N 1 0 445.611 4.226 50 0 IIAARO Cc1c(C(=O)Nc2ccc(F)cc2Cl)sc2nc(C)nc(N3CC[NH+](C)CC3)c12 ZINC000020753806 525657941 /nfs/dbraw/zinc/65/79/41/525657941.db2.gz RTHPXRVRZHCZIA-UHFFFAOYSA-N 1 0 433.940 4.105 50 0 IIAARO Cc1ccc(-n2cc(C[N@H+]3CCC[C@H](c4nncn4C)C3)c(-c3ccc(F)cc3)n2)cc1 ZINC000020909081 525907409 /nfs/dbraw/zinc/90/74/09/525907409.db2.gz HHFJKABCAVFDBX-FQEVSTJZSA-N 1 0 430.531 4.495 50 0 IIAARO O=C(c1ccc(N2CCC([NH2+]Cc3cccnc3)CC2)cc1)N1CCc2ccccc2C1 ZINC000012152085 526698232 /nfs/dbraw/zinc/69/82/32/526698232.db2.gz ZYAGBWVZCIZUHU-UHFFFAOYSA-N 1 0 426.564 4.039 50 0 IIAARO Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1C[N@@H+]1CCC[C@H](C(=O)N2CCOCC2)C1 ZINC000012761812 526728649 /nfs/dbraw/zinc/72/86/49/526728649.db2.gz DHLDUEUWGRGJNB-DEOSSOPVSA-N 1 0 445.563 4.388 50 0 IIAARO O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCC([N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000012470510 526741978 /nfs/dbraw/zinc/74/19/78/526741978.db2.gz FQCONGPSFPUYHG-HSZRJFAPSA-N 1 0 447.579 4.064 50 0 IIAARO O=C(c1cccc(OC2CC[NH+](Cc3cccn3-c3ccccn3)CC2)c1)N1CCCC1 ZINC000012373435 526774547 /nfs/dbraw/zinc/77/45/47/526774547.db2.gz MWZQKSJAGWAYSB-UHFFFAOYSA-N 1 0 430.552 4.152 50 0 IIAARO O=C(c1nc2ccc(Cl)cn2c1C[NH2+]CCc1cscn1)N1CCCCCCC1 ZINC000020907719 526918229 /nfs/dbraw/zinc/91/82/29/526918229.db2.gz QVBRATBKHAFYJU-UHFFFAOYSA-N 1 0 431.993 4.183 50 0 IIAARO O=C1C[C@H](C[NH2+]Cc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)CN1C1CC1 ZINC000012385460 527027998 /nfs/dbraw/zinc/02/79/98/527027998.db2.gz HNSRFGDBHMEROH-MRXNPFEDSA-N 1 0 438.934 4.432 50 0 IIAARO O=S(=O)(Nc1ccc(N2CCC([NH2+]C3Cc4ccccc4C3)CC2)cc1)c1ccccc1 ZINC000012151624 527250097 /nfs/dbraw/zinc/25/00/97/527250097.db2.gz BIPXTSWTVRBPPA-UHFFFAOYSA-N 1 0 447.604 4.213 50 0 IIAARO O=C(Nc1ccnn1C1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCO2 ZINC000015066060 527459359 /nfs/dbraw/zinc/45/93/59/527459359.db2.gz QIZQKLXAAABKMA-QPJJXVBHSA-N 1 0 430.508 4.214 50 0 IIAARO Cc1nn(-c2cccc(C)c2)c(-n2cccc2)c1C(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020979182 527534981 /nfs/dbraw/zinc/53/49/81/527534981.db2.gz PBNUWRPVARCWCY-UHFFFAOYSA-N 1 0 431.584 4.370 50 0 IIAARO C[NH+](C)CCCNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000002082514 555738675 /nfs/dbraw/zinc/73/86/75/555738675.db2.gz USGZICBYGVBWTB-UHFFFAOYSA-N 1 0 425.963 4.253 50 0 IIAARO NS(=O)(=O)c1ccc(CC[NH2+]Cc2c(OCc3ccccc3)ccc3ccccc32)cc1 ZINC000002891213 555859963 /nfs/dbraw/zinc/85/99/63/555859963.db2.gz VWXKDZRMXLLQRG-UHFFFAOYSA-N 1 0 446.572 4.399 50 0 IIAARO COc1cccc([C@H]2C[N@H+](Cc3cccn3C)C[C@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000034740314 555883290 /nfs/dbraw/zinc/88/32/90/555883290.db2.gz AATAXLOUXXIGDO-WIOPSUGQSA-N 1 0 425.617 4.390 50 0 IIAARO CCCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)[C@H](C)CC ZINC000034834910 555913924 /nfs/dbraw/zinc/91/39/24/555913924.db2.gz ZQJZKYCDMZQAPN-HXUWFJFHSA-N 1 0 425.621 4.250 50 0 IIAARO C[N@@H+]1CCC[C@H]1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 ZINC000003871740 555949828 /nfs/dbraw/zinc/94/98/28/555949828.db2.gz LBFDERUQORUFIN-KRWDZBQOSA-N 1 0 438.531 4.174 50 0 in-vivo IIAARO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@H]1c1ccccc1)c1ccccc1 ZINC000013941825 556338850 /nfs/dbraw/zinc/33/88/50/556338850.db2.gz NLVWPVWDPAJGIL-ZCEBDVNOSA-O 1 0 439.322 4.010 50 0 IIAARO O=C(NCc1ccccn1)c1ccc(OC2CC[NH+](CCCc3ccccc3)CC2)cc1 ZINC000011665213 556345639 /nfs/dbraw/zinc/34/56/39/556345639.db2.gz SXAODBSLYWDMCZ-UHFFFAOYSA-N 1 0 429.564 4.488 50 0 IIAARO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O ZINC000013986328 556351810 /nfs/dbraw/zinc/35/18/10/556351810.db2.gz RYGOEUQVJYQQQX-ILBGXUMGSA-N 1 0 426.516 4.145 50 0 IIAARO COc1ccccc1CCNC(=O)[C@H]1CC12CC[NH+](Cc1cc(C)c(OC)cc1C)CC2 ZINC000011813559 556356803 /nfs/dbraw/zinc/35/68/03/556356803.db2.gz CROYNWPWTJDGQV-HSZRJFAPSA-N 1 0 436.596 4.282 50 0 IIAARO CC(C)c1c(C(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)cnn1-c1cccc(Cl)c1 ZINC000032795912 556358192 /nfs/dbraw/zinc/35/81/92/556358192.db2.gz GBMWSSRSHYPWEZ-UHFFFAOYSA-N 1 0 438.963 4.048 50 0 IIAARO COc1cccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 ZINC000011816448 556359079 /nfs/dbraw/zinc/35/90/79/556359079.db2.gz XSVKSOGOARFPIU-DEOSSOPVSA-N 1 0 435.612 4.032 50 0 IIAARO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCC[C@@H](CNC(C)=O)C2)c(F)c1 ZINC000011816560 556359127 /nfs/dbraw/zinc/35/91/27/556359127.db2.gz QJROJJYKNFZCEF-IBGZPJMESA-N 1 0 436.531 4.035 50 0 IIAARO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(Cl)c(N2CCCC2=O)c1 ZINC000014068562 556360034 /nfs/dbraw/zinc/36/00/34/556360034.db2.gz MOICVWDFXLVEOI-UHFFFAOYSA-N 1 0 425.960 4.383 50 0 IIAARO CCOc1ccccc1C[NH+]1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1 ZINC000011820938 556362434 /nfs/dbraw/zinc/36/24/34/556362434.db2.gz PJGWKYNMKUYJRP-UHFFFAOYSA-N 1 0 435.612 4.426 50 0 IIAARO O=C(CC[C@H]1CCC[N@@H+](Cc2ccc(F)cc2F)C1)N1CCN(Cc2ccccc2)CC1 ZINC000011842893 556366343 /nfs/dbraw/zinc/36/63/43/556366343.db2.gz WOJDXEMQGPMJRD-JOCHJYFZSA-N 1 0 441.566 4.301 50 0 IIAARO CO[C@H](C(=O)Nc1ccnn1C1CC[NH+](Cc2cc(C)c(O)c(C)c2)CC1)c1ccccc1 ZINC000011879465 556371819 /nfs/dbraw/zinc/37/18/19/556371819.db2.gz MKLORABYUNRCIC-VWLOTQADSA-N 1 0 448.567 4.369 50 0 IIAARO CC[C@@H](C)C[NH+]1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cscn4)cc3c2)CC1 ZINC000011967185 556382231 /nfs/dbraw/zinc/38/22/31/556382231.db2.gz REZVHIJRVTYGSX-QGZVFWFLSA-N 1 0 441.597 4.491 50 0 IIAARO Cn1cnnc1Sc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)o1 ZINC000012025729 556387792 /nfs/dbraw/zinc/38/77/92/556387792.db2.gz HPGIZFUCPYSYTM-INIZCTEOSA-N 1 0 443.548 4.329 50 0 IIAARO COc1ccc(/C=C/C(=O)NC[C@@H]2CCC3(CC[NH+](CCCc4ccccc4)CC3)O2)cc1 ZINC000012050600 556392008 /nfs/dbraw/zinc/39/20/08/556392008.db2.gz YSQUYYXMBAXAIO-XZXPPUMWSA-N 1 0 448.607 4.471 50 0 IIAARO C[NH+](C)[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccc(F)cc1 ZINC000032622355 556409669 /nfs/dbraw/zinc/40/96/69/556409669.db2.gz IDXJSGGBRTXVNW-GOSISDBHSA-N 1 0 432.293 4.276 50 0 IIAARO CCn1nc(C(=O)N(C)Cc2ccco2)c2c1CC[C@@H]([N@H+]1CC=C(c3ccccc3)CC1)C2 ZINC000014540907 556425517 /nfs/dbraw/zinc/42/55/17/556425517.db2.gz RPZNBAQNPNXOCX-JOCHJYFZSA-N 1 0 444.579 4.415 50 0 IIAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](C/C=C/c1ccccc1)CC2 ZINC000014754090 556444467 /nfs/dbraw/zinc/44/44/67/556444467.db2.gz ZWJYZTPFOMBFAP-RIYZIHGNSA-N 1 0 447.579 4.035 50 0 IIAARO COc1ccc(CN2CCc3sccc3C2)cc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000014955903 556462399 /nfs/dbraw/zinc/46/23/99/556462399.db2.gz BAOGVFBCVGCISF-QFIPXVFZSA-N 1 0 444.641 4.321 50 0 IIAARO CC(C)C[N@@H+]1CCCN(C(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)CC1 ZINC000072281879 556463493 /nfs/dbraw/zinc/46/34/93/556463493.db2.gz ASUKKZDGMBETDH-HSZRJFAPSA-N 1 0 442.003 4.392 50 0 IIAARO COc1ccc(C(=O)N2CCCC2)c(OC2CC[NH+]([C@@H](C)COc3ccccc3)CC2)c1 ZINC000014960049 556463531 /nfs/dbraw/zinc/46/35/31/556463531.db2.gz KAZUPSLQVNOPLS-FQEVSTJZSA-N 1 0 438.568 4.242 50 0 IIAARO C/C(=C\c1ccccc1)C[N@H+]1CCc2nnc([C@@H](C)NC(=O)CCc3ccccc3)n2CC1 ZINC000014963545 556464963 /nfs/dbraw/zinc/46/49/63/556464963.db2.gz CHFPCCGUJJPDDB-SNJAAQEYSA-N 1 0 443.595 4.050 50 0 IIAARO Cc1cc(C[NH2+][C@@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)on1 ZINC000015006564 556481902 /nfs/dbraw/zinc/48/19/02/556481902.db2.gz NEIOKCHFVSFPCJ-GOSISDBHSA-N 1 0 434.565 4.034 50 0 IIAARO O=C(NCc1cccnc1)c1cc2cc(C3(O)CC[NH+](C[C@H]4CC=CCC4)CC3)ccc2o1 ZINC000015072425 556497063 /nfs/dbraw/zinc/49/70/63/556497063.db2.gz YPMYYBNEPVYATH-FQEVSTJZSA-N 1 0 445.563 4.398 50 0 IIAARO COc1cc(CN(C)Cc2nc(C)cs2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000015079153 556500236 /nfs/dbraw/zinc/50/02/36/556500236.db2.gz ICLSWUTXFWJKTD-NRFANRHFSA-N 1 0 447.645 4.098 50 0 IIAARO COc1cc(C(=O)NCCC[NH+]2C[C@H](C)O[C@@H](C)C2)ccc1OCc1ccc(Cl)cc1 ZINC000032899234 556527159 /nfs/dbraw/zinc/52/71/59/556527159.db2.gz QDWMLDFRPUJHQS-ROUUACIJSA-N 1 0 446.975 4.157 50 0 IIAARO COc1ccc(CN2CCN(C(=O)c3cccc(NC(=O)OC(C)(C)C)c3)CC2)cc1 ZINC000024208380 556692830 /nfs/dbraw/zinc/69/28/30/556692830.db2.gz SVZXIOBLCXQAJO-UHFFFAOYSA-N 1 0 425.529 4.000 50 0 IIAARO O=C(CCCc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2cccc3nonc32)CC1 ZINC000055358648 556740454 /nfs/dbraw/zinc/74/04/54/556740454.db2.gz QAXAFWVNXXVYKR-UHFFFAOYSA-N 1 0 444.539 4.218 50 0 IIAARO Cc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)CC1 ZINC000055575262 556742461 /nfs/dbraw/zinc/74/24/61/556742461.db2.gz QKPPKJJERFBBGS-HSZRJFAPSA-N 1 0 430.596 4.222 50 0 IIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCc4ccc(CC)cc4)c(C)c32)CC1 ZINC000033048410 556744702 /nfs/dbraw/zinc/74/47/02/556744702.db2.gz GVAJSAMTJZLRFT-UHFFFAOYSA-N 1 0 437.613 4.024 50 0 IIAARO O=C(CN1CCC[N@H+](CC2CCCCC2)CC1)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000057995185 556751639 /nfs/dbraw/zinc/75/16/39/556751639.db2.gz MJQLLGQPJIRRDB-UHFFFAOYSA-N 1 0 435.616 4.276 50 0 IIAARO Cc1nc(-c2ncccn2)sc1C(=O)Nc1ccc(C[NH+]2CCSCC2)cc1C ZINC000058135220 556760542 /nfs/dbraw/zinc/76/05/42/556760542.db2.gz OQNYQZOKDJIWIK-UHFFFAOYSA-N 1 0 425.583 4.018 50 0 IIAARO COc1cc([C@H](C)NC(=O)NCCC[NH2+]C2CCCCC2)ccc1OCC(F)(F)F ZINC000058161017 556764904 /nfs/dbraw/zinc/76/49/04/556764904.db2.gz IOMWKBZQPRYHOY-HNNXBMFYSA-N 1 0 431.499 4.309 50 0 IIAARO COc1cc([C@@H](C)NC(=O)NCCC[NH2+]C2CCCCC2)ccc1OCC(F)(F)F ZINC000058161018 556765014 /nfs/dbraw/zinc/76/50/14/556765014.db2.gz IOMWKBZQPRYHOY-OAHLLOKOSA-N 1 0 431.499 4.309 50 0 IIAARO CNC(=O)NC(=O)[C@@H](C)[NH2+]C[C@@H](c1c2ccccc2[nH]c1-c1ccccc1)c1ccccc1 ZINC000019623095 556831816 /nfs/dbraw/zinc/83/18/16/556831816.db2.gz WKBXSKLBQKUFCL-XMSQKQJNSA-N 1 0 440.547 4.401 50 0 IIAARO Cc1cc(C[NH+]2CCSCC2)ccc1NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1 ZINC000062580058 556835400 /nfs/dbraw/zinc/83/54/00/556835400.db2.gz RAEVATFDUZGPNC-QFIPXVFZSA-N 1 0 426.582 4.354 50 0 IIAARO COc1ccc(C[N@@H+](Cc2cc(=O)n3c(n2)sc2c3CCCC2)CC(C)C)cc1OC ZINC000033068970 556837201 /nfs/dbraw/zinc/83/72/01/556837201.db2.gz DRURBZGGUIFEIB-UHFFFAOYSA-N 1 0 441.597 4.310 50 0 IIAARO Cc1nnc([C@H](C)NC(=O)c2ccc(OC3CC[NH+](CC(C)(C)C)CC3)c(Cl)c2)[nH]1 ZINC000067846802 556847239 /nfs/dbraw/zinc/84/72/39/556847239.db2.gz SBUYMQUQWZLYJY-AWEZNQCLSA-N 1 0 433.984 4.147 50 0 IIAARO C[C@H](NC(=O)c1ccccc1Cl)C(=O)NCc1ccccc1C[N@@H+]1CCC[C@@H](C)C1 ZINC000060475150 556873043 /nfs/dbraw/zinc/87/30/43/556873043.db2.gz LDRFRZYNRMYQAY-MSOLQXFVSA-N 1 0 427.976 4.007 50 0 IIAARO COc1ccc(OC)c(NC(=O)CCN2CC[NH+](Cc3cccc4ccccc43)CC2)c1 ZINC000019883144 556937644 /nfs/dbraw/zinc/93/76/44/556937644.db2.gz IZSJMGMPTFSAGQ-UHFFFAOYSA-N 1 0 433.552 4.003 50 0 IIAARO NS(=O)(=O)c1ccc(CC[NH2+]Cc2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 ZINC000020018561 556963359 /nfs/dbraw/zinc/96/33/59/556963359.db2.gz UGWWQRKXYRRXRC-UHFFFAOYSA-N 1 0 425.337 4.233 50 0 IIAARO COc1ccc2nc(N3CCC[C@H](C(=O)NCCC[N@H+]4C[C@H](C)C[C@H](C)C4)C3)sc2c1 ZINC000020113934 556987075 /nfs/dbraw/zinc/98/70/75/556987075.db2.gz CQICWBGTNIQDSJ-OTWHNJEPSA-N 1 0 444.645 4.006 50 0 IIAARO CCOC(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](Cc2ccc(OCCO)cc2)CC1 ZINC000077002481 556995592 /nfs/dbraw/zinc/99/55/92/556995592.db2.gz YJOIVYJEQHGAAF-UHFFFAOYSA-N 1 0 431.960 4.099 50 0 IIAARO Cc1nc(-c2cc(S(=O)(=O)NCCC[N@H+]3CCC[C@@H](C)C3)c(C)s2)sc1C ZINC000033290111 557072296 /nfs/dbraw/zinc/07/22/96/557072296.db2.gz HOPNLRRLUUFKNV-CYBMUJFWSA-N 1 0 427.661 4.197 50 0 IIAARO Cc1cc2c(ccnc2N2CCC[C@H](C(=O)N3CC[NH+](C4CCCCC4)CC3)C2)s1 ZINC000033299562 557078207 /nfs/dbraw/zinc/07/82/07/557078207.db2.gz WZNXLACPDJJAMC-IBGZPJMESA-N 1 0 426.630 4.298 50 0 IIAARO CCN1CCC[C@H]1C[NH2+]Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCCCO2 ZINC000023377838 557088666 /nfs/dbraw/zinc/08/86/66/557088666.db2.gz QAFNIZBHMVYWFJ-DEOSSOPVSA-N 1 0 446.595 4.334 50 0 IIAARO CCN1CCC[C@@H]1C[NH2+]Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCCCO2 ZINC000023377836 557088737 /nfs/dbraw/zinc/08/87/37/557088737.db2.gz QAFNIZBHMVYWFJ-XMMPIXPASA-N 1 0 446.595 4.334 50 0 IIAARO O=C(CC[C@H]1CCC[N@H+](Cc2cc3ccccc3o2)C1)N1CCN(c2ccccn2)CC1 ZINC000023478583 557093845 /nfs/dbraw/zinc/09/38/45/557093845.db2.gz ZHNUZHYAWMWNFD-OAQYLSRUSA-N 1 0 432.568 4.169 50 0 IIAARO CSc1ccccc1C[NH+]1CCC(CNC(=O)C2(c3ccccc3)CCOCC2)CC1 ZINC000049523431 557114532 /nfs/dbraw/zinc/11/45/32/557114532.db2.gz GQXFPAQMBIHETO-UHFFFAOYSA-N 1 0 438.637 4.485 50 0 IIAARO O=C(c1ccc2c(c1)NC(=O)CO2)C1CC[NH+](Cc2c(Cl)ccc3cccnc32)CC1 ZINC000069923735 557166593 /nfs/dbraw/zinc/16/65/93/557166593.db2.gz BGAFXMRUWAZRQC-UHFFFAOYSA-N 1 0 435.911 4.314 50 0 IIAARO C[C@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1ccc(Cl)cc1 ZINC000024831547 557170550 /nfs/dbraw/zinc/17/05/50/557170550.db2.gz XEABMCAPZPLRPI-SJCJKPOMSA-N 1 0 425.838 4.297 50 0 IIAARO Cc1cccc(N2C(=O)C[C@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 ZINC000100051387 557238780 /nfs/dbraw/zinc/23/87/80/557238780.db2.gz JFBDIJNKUFHCEH-VWLOTQADSA-N 1 0 439.559 4.034 50 0 IIAARO O=C(NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)c1ccc(-n2cncn2)cc1 ZINC000026403945 557240731 /nfs/dbraw/zinc/24/07/31/557240731.db2.gz PVNXTWZICBZTMC-UHFFFAOYSA-N 1 0 437.547 4.460 50 0 IIAARO CC1CC[NH+]([C@H](CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c2cccs2)CC1 ZINC000018186161 557246533 /nfs/dbraw/zinc/24/65/33/557246533.db2.gz XIKGMFNBPMRQLN-OAQYLSRUSA-N 1 0 425.598 4.007 50 0 IIAARO Cc1c2ccc(Br)cc2oc1C(=O)NCC1([NH+]2CCN(C)CC2)CCCCC1 ZINC000027583359 557266865 /nfs/dbraw/zinc/26/68/65/557266865.db2.gz NTWXULOEWZZLGZ-UHFFFAOYSA-N 1 0 448.405 4.184 50 0 IIAARO CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000027604956 557267117 /nfs/dbraw/zinc/26/71/17/557267117.db2.gz MTTBXRAOILEPBF-AZUAARDMSA-N 1 0 434.005 4.109 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1nc(-c2ccccc2)n(-c2ccccc2)n1 ZINC000014083438 557299646 /nfs/dbraw/zinc/29/96/46/557299646.db2.gz QPHBDQPYAAZGSD-UHFFFAOYSA-N 1 0 437.547 4.329 50 0 IIAARO O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000023554588 557366181 /nfs/dbraw/zinc/36/61/81/557366181.db2.gz KKUQVLVADUXOMN-XMMPIXPASA-N 1 0 444.579 4.080 50 0 IIAARO O=C(NCC1CC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000104916702 557465172 /nfs/dbraw/zinc/46/51/72/557465172.db2.gz VWOUUVXVJDQPNA-JTHBVZDNSA-N 1 0 443.513 4.095 50 0 IIAARO CCN(CC(F)(F)F)C(=O)[C@H]1CCC[N@@H+]([C@@H](C(=O)Nc2ccccc2)c2ccccc2)C1 ZINC000106920881 557533285 /nfs/dbraw/zinc/53/32/85/557533285.db2.gz VGTHDNVHMOVQIF-PZJWPPBQSA-N 1 0 447.501 4.489 50 0 IIAARO C[C@H](CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)[N@@H+]1CCC[C@H](C)C1 ZINC000106926277 557533592 /nfs/dbraw/zinc/53/35/92/557533592.db2.gz PKORKFLCUDXWMW-UONOGXRCSA-N 1 0 428.886 4.395 50 0 IIAARO CC[NH+](CC)CCCNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc21 ZINC000009680614 562975415 /nfs/dbraw/zinc/97/54/15/562975415.db2.gz MIPFHYRXRQHFLR-UHFFFAOYSA-N 1 0 436.556 4.457 50 0 IIAARO Cc1ccc(S(C)(=O)=O)cc1NC(=O)C[NH2+][C@H](c1ccc(CC(C)C)cc1)C1CC1 ZINC000084185776 568795814 /nfs/dbraw/zinc/79/58/14/568795814.db2.gz BKEVUHBXADSVGP-XMMPIXPASA-N 1 0 428.598 4.276 50 0 IIAARO CC(C)Cc1ccc([C@@H]([NH2+]CC(=O)Nc2cc(S(C)(=O)=O)ccc2F)C(C)C)cc1 ZINC000084575138 568798776 /nfs/dbraw/zinc/79/87/76/568798776.db2.gz ZCDQIUVOEHJMOU-QHCPKHFHSA-N 1 0 434.577 4.353 50 0 IIAARO CCOc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)cc1OCC ZINC000015779198 568824666 /nfs/dbraw/zinc/82/46/66/568824666.db2.gz YYZCFVQPVSUPIM-UHFFFAOYSA-N 1 0 448.523 4.305 50 0 IIAARO CCOC[C@@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104983635 568838801 /nfs/dbraw/zinc/83/88/01/568838801.db2.gz DILLGLRMGMRCSI-LEWJYISDSA-N 1 0 437.367 4.386 50 0 IIAARO COc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2)ccc1O ZINC000015969237 568894107 /nfs/dbraw/zinc/89/41/07/568894107.db2.gz BKGNLSHFTSZWQC-VEXUSMLFSA-N 1 0 444.959 4.361 50 0 biogenic IIAARO C[NH+](C)[C@@H](Cn1cnc2c3c(sc2c1=O)SCC(=O)N3)c1ccc(C(C)(C)C)cc1 ZINC000035671332 568897277 /nfs/dbraw/zinc/89/72/77/568897277.db2.gz YXPMPOQRNVXUHY-HNNXBMFYSA-N 1 0 442.610 4.103 50 0 IIAARO O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1ccc(=O)n(Cc2ccccc2Cl)c1 ZINC000013009835 568899982 /nfs/dbraw/zinc/89/99/82/568899982.db2.gz RUBGGYQCPATCCU-HSZRJFAPSA-N 1 0 435.955 4.117 50 0 IIAARO O[C@@H](COCCOc1ccc(Br)cc1)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000026780654 568916933 /nfs/dbraw/zinc/91/69/33/568916933.db2.gz AZQXOUMEFUAHSW-JOCHJYFZSA-N 1 0 448.401 4.160 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc(NC(=O)N(C)C)cc2Cl)[NH+]2CCCC2)cc1 ZINC000089312047 568920806 /nfs/dbraw/zinc/92/08/06/568920806.db2.gz XVAAJTPVYPRWII-NRFANRHFSA-N 1 0 444.963 4.009 50 0 IIAARO COc1ccc([C@H](C)NC(=O)C2CC[NH+](Cc3cn(C)c4ccccc34)CC2)cc1OC ZINC000064669606 568943537 /nfs/dbraw/zinc/94/35/37/568943537.db2.gz FFFQQCRWQMSXAI-SFHVURJKSA-N 1 0 435.568 4.285 50 0 IIAARO CC(C)CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000169679287 568990808 /nfs/dbraw/zinc/99/08/08/568990808.db2.gz VPVXXTXZQRMNHA-IRLDBZIGSA-N 1 0 437.550 4.473 50 0 IIAARO CC(C)CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@@H](C)O ZINC000036309684 568996443 /nfs/dbraw/zinc/99/64/43/568996443.db2.gz ZZBAMBKDMQAPGE-GCJKJVERSA-N 1 0 448.604 4.121 50 0 IIAARO COc1cccc(C(=O)N(CC[NH+](C)C)Cc2c(-c3ccccc3)noc2N2CCCC2)c1 ZINC000036312440 568997815 /nfs/dbraw/zinc/99/78/15/568997815.db2.gz CTOLVNZSFBWYGQ-UHFFFAOYSA-N 1 0 448.567 4.154 50 0 IIAARO COC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036346712 569081370 /nfs/dbraw/zinc/08/13/70/569081370.db2.gz ICJUOJJMMIEPDL-OAQYLSRUSA-N 1 0 445.510 4.469 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1 ZINC000065023179 569089176 /nfs/dbraw/zinc/08/91/76/569089176.db2.gz IBYXLQFSVRGPDN-NRFANRHFSA-N 1 0 441.595 4.127 50 0 IIAARO CCCC[NH+]1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C(C)C)CC1 ZINC000065241449 569120931 /nfs/dbraw/zinc/12/09/31/569120931.db2.gz RLZAWTGLSSYWLG-UHFFFAOYSA-N 1 0 438.597 4.159 50 0 IIAARO COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)N[C@H](C)C[NH+]4CCCCC4)c32)cc1 ZINC000036618896 569124536 /nfs/dbraw/zinc/12/45/36/569124536.db2.gz PNOOURYKMCTJLI-MRXNPFEDSA-N 1 0 434.540 4.380 50 0 IIAARO COc1ccc(CC(=O)N[C@@H](C)[C@@H](c2cccs2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016891201 569165797 /nfs/dbraw/zinc/16/57/97/569165797.db2.gz CXFQUJKJPAFMSN-FNZWTVRRSA-N 1 0 449.620 4.367 50 0 IIAARO CCOCCN1CC[N@H+](C[C@@H](C)C(=O)c2ccccc2NC(=O)OC(C)(C)C)C[C@@H]1CC ZINC000252550213 569190860 /nfs/dbraw/zinc/19/08/60/569190860.db2.gz SHTSUYDYNQWHCN-UXHICEINSA-N 1 0 447.620 4.285 50 0 IIAARO C[NH+](C)CCNC(=O)c1cc2scc(Br)c2n1Cc1ccc(F)c(F)c1 ZINC000037542861 569199470 /nfs/dbraw/zinc/19/94/70/569199470.db2.gz MIZHOOFGEUDTOW-UHFFFAOYSA-N 1 0 442.329 4.083 50 0 IIAARO O=C(Nc1ccccc1)N1CCC2(CC1)C[C@H]([NH+]1CCN(c3ccccc3)CC1)CCO2 ZINC000581819781 569211610 /nfs/dbraw/zinc/21/16/10/569211610.db2.gz KQLRVRCCRJLIKC-XMMPIXPASA-N 1 0 434.584 4.054 50 0 IIAARO O=C(NCc1cccs1)[C@@H]1CC12CC[NH+](Cc1ccc(Oc3ncccn3)cc1)CC2 ZINC000015067284 569256735 /nfs/dbraw/zinc/25/67/35/569256735.db2.gz VWMDWSODWPCWMF-NRFANRHFSA-N 1 0 434.565 4.249 50 0 IIAARO CC1CC[NH+]([C@@H](CNC(=O)CCc2nc(-c3cccs3)no2)c2cccs2)CC1 ZINC000027574537 569273816 /nfs/dbraw/zinc/27/38/16/569273816.db2.gz APAOVKHWJALBJJ-INIZCTEOSA-N 1 0 430.599 4.382 50 0 IIAARO O=c1c2c3c(sc2n(CC[NH+]2CCCCC2)c(=O)n1Cc1ccccc1)CCCCC3 ZINC000002351288 569282792 /nfs/dbraw/zinc/28/27/92/569282792.db2.gz WPZBTZSBRLVMRN-UHFFFAOYSA-N 1 0 437.609 4.028 50 0 IIAARO CN1CCc2c(sc3nc(SCC[NH+]4CCCCC4)n(-c4ccccc4)c(=O)c32)C1 ZINC000002430209 569302866 /nfs/dbraw/zinc/30/28/66/569302866.db2.gz AKOMSDAKDFSCHX-UHFFFAOYSA-N 1 0 440.638 4.013 50 0 IIAARO O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000013095708 569309504 /nfs/dbraw/zinc/30/95/04/569309504.db2.gz CERZXCAKZXUZOP-RUZDIDTESA-N 1 0 428.532 4.250 50 0 IIAARO COc1cc(CC[NH2+][C@@H]2CCC[C@H](N3C(=O)c4ccccc4C3=O)C2)ccc1OC(F)F ZINC000095979786 569377783 /nfs/dbraw/zinc/37/77/83/569377783.db2.gz HTPBSFQAHGRHER-SJORKVTESA-N 1 0 444.478 4.036 50 0 IIAARO COc1ccc(Oc2cc(-c3ccc(C(=O)NCCC[NH+]4CCCC4)cc3)ncn2)cc1 ZINC000096326940 569396258 /nfs/dbraw/zinc/39/62/58/569396258.db2.gz ZXUDPKCKFWHKSW-UHFFFAOYSA-N 1 0 432.524 4.160 50 0 IIAARO Cc1sc2ccn(CC(C)C)c(=O)c2c1C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000097161270 569403140 /nfs/dbraw/zinc/40/31/40/569403140.db2.gz HBUZQKFUPWEFHS-UHFFFAOYSA-N 1 0 437.609 4.422 50 0 IIAARO O=C(Cn1ccc2ccccc21)N1CCC([N@@H+]2CCC[C@@H]2COCc2ccccc2)CC1 ZINC000225631094 569406168 /nfs/dbraw/zinc/40/61/68/569406168.db2.gz HDKPSWCYFOTNFA-RUZDIDTESA-N 1 0 431.580 4.314 50 0 IIAARO CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccccc1N1CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000230156857 569439653 /nfs/dbraw/zinc/43/96/53/569439653.db2.gz OAFCMBTWSKINQK-XTEPFMGCSA-N 1 0 436.559 4.343 50 0 biogenic IIAARO CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000008827493 569477616 /nfs/dbraw/zinc/47/76/16/569477616.db2.gz RBOCUFOZCFIFDT-QHCPKHFHSA-N 1 0 434.536 4.469 50 0 IIAARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc4c(cc2Br)OCO4)N3)C1 ZINC000008927654 569487325 /nfs/dbraw/zinc/48/73/25/569487325.db2.gz NSRNNAGNOUZOIF-MRXNPFEDSA-N 1 0 436.331 4.046 50 0 IIAARO C[C@H]1CCCC[N@@H+]1Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000040119462 569489386 /nfs/dbraw/zinc/48/93/86/569489386.db2.gz YFWFUCZLDOQPMZ-IBGZPJMESA-N 1 0 441.597 4.098 50 0 IIAARO COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)NC[C@H](C)[NH+]2CCCCC2)c1 ZINC000040157561 569494307 /nfs/dbraw/zinc/49/43/07/569494307.db2.gz UTWHYBUJUGEQOL-FQEVSTJZSA-N 1 0 432.568 4.211 50 0 IIAARO COc1ccccc1[C@H]1c2c(ccc3ccccc32)Oc2ncn(CC[NH+](C)C)c(=N)c21 ZINC000008995857 569495682 /nfs/dbraw/zinc/49/56/82/569495682.db2.gz SVQMAFYLCSMLNY-QHCPKHFHSA-N 1 0 426.520 4.372 50 0 IIAARO CCC[C@@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245327976 569503860 /nfs/dbraw/zinc/50/38/60/569503860.db2.gz MHHOBLVUYIZPRQ-IFMALSPDSA-N 1 0 444.641 4.353 50 0 IIAARO CC[NH+](CC)CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1ccc(OC)cc1 ZINC000009328298 569522823 /nfs/dbraw/zinc/52/28/23/569522823.db2.gz AFPGJXKBBFKVIW-HSZRJFAPSA-N 1 0 434.536 4.305 50 0 IIAARO CCC[NH+](CCC)CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2 ZINC000009407686 569530303 /nfs/dbraw/zinc/53/03/03/569530303.db2.gz DWYKBUDRJCMASX-UHFFFAOYSA-N 1 0 441.018 4.208 50 0 IIAARO CN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[N@H+](C)Cc2ccccc2)[C@H]1c1cccs1 ZINC000009432375 569534383 /nfs/dbraw/zinc/53/43/83/569534383.db2.gz VRVVRZMLMVKKCY-DNQXCXABSA-N 1 0 447.604 4.297 50 0 IIAARO CCC[NH+]1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12 ZINC000009462299 569537229 /nfs/dbraw/zinc/53/72/29/569537229.db2.gz HVGAINKJRAMERO-FQEVSTJZSA-N 1 0 435.524 4.170 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)[NH+]2CCCCC2)cc1 ZINC000009584541 569549388 /nfs/dbraw/zinc/54/93/88/569549388.db2.gz YHUATMWABUOBFI-QHCPKHFHSA-N 1 0 447.535 4.498 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2cccc(OCc3c(C)noc3C)c2)[NH+]2CCCC2)cc1 ZINC000009641841 569555769 /nfs/dbraw/zinc/55/57/69/569555769.db2.gz RBUGGFQQMDHGPF-RUZDIDTESA-N 1 0 449.551 4.446 50 0 IIAARO CC[NH+](CC)CCCNC(=O)c1cn(C2CCCCC2)c(=O)c2c1c1ccccc1n2C ZINC000009674051 569559096 /nfs/dbraw/zinc/55/90/96/569559096.db2.gz DZLMMILHIDKVTO-UHFFFAOYSA-N 1 0 436.600 4.460 50 0 IIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc21 ZINC000009680629 569560047 /nfs/dbraw/zinc/56/00/47/569560047.db2.gz YWXYHMPUTHWOQI-QGZVFWFLSA-N 1 0 434.540 4.210 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2cc(Cl)c3c(c2)OCCO3)[NH+]2CCCCC2)cc1 ZINC000009712517 569562334 /nfs/dbraw/zinc/56/23/34/569562334.db2.gz NANBWOMSAAVKCO-FQEVSTJZSA-N 1 0 430.932 4.077 50 0 IIAARO COc1ccc(-c2noc(NCC3CC[NH+](Cc4ccccc4F)CC3)n2)cc1OC ZINC000009726893 569563922 /nfs/dbraw/zinc/56/39/22/569563922.db2.gz ULMUGYQWDQXEPL-UHFFFAOYSA-N 1 0 426.492 4.217 50 0 IIAARO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 ZINC000009762523 569566527 /nfs/dbraw/zinc/56/65/27/569566527.db2.gz BRQXJJUEGAISOI-JOCHJYFZSA-N 1 0 447.604 4.256 50 0 IIAARO Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000010043011 569577485 /nfs/dbraw/zinc/57/74/85/569577485.db2.gz UFHWFKDAGNYCBC-UHFFFAOYSA-N 1 0 441.579 4.213 50 0 IIAARO COc1cccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000010233086 569579419 /nfs/dbraw/zinc/57/94/19/569579419.db2.gz FECVMEBFOJLBEN-NRFANRHFSA-N 1 0 440.927 4.260 50 0 IIAARO CC[NH+](CC)CCN1C(=O)c2oc3cc(OC)ccc3c(=O)c2[C@@H]1c1cccc(Cl)c1 ZINC000010233207 569579474 /nfs/dbraw/zinc/57/94/74/569579474.db2.gz WDAADANJQZIPLP-NRFANRHFSA-N 1 0 440.927 4.342 50 0 IIAARO COc1ccc([C@H]2C[N@H+](Cc3ccccn3)C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699352 569587552 /nfs/dbraw/zinc/58/75/52/569587552.db2.gz HEIHNEJRGMHETE-WNCULLNHSA-N 1 0 447.554 4.494 50 0 IIAARO C[C@H]([NH2+]C[C@H](c1c[nH]c2ccccc21)c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 ZINC000009782265 132328923 /nfs/dbraw/zinc/32/89/23/132328923.db2.gz PGRLJYCUTGFIBC-RXVVDRJESA-N 1 0 438.531 4.263 50 0 IIAARO O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000009789310 132329074 /nfs/dbraw/zinc/32/90/74/132329074.db2.gz LDCUONMTARKGPU-VAWYXSNFSA-N 1 0 435.531 4.296 50 0 IIAARO Cc1cc(Cl)ccc1Nc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc2nccnc21 ZINC000013010867 132342451 /nfs/dbraw/zinc/34/24/51/132342451.db2.gz HWRUTMOJOKTRAV-UHFFFAOYSA-N 1 0 445.958 4.447 50 0 IIAARO CC(C)[C@H]([NH2+]CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(F)cc1 ZINC000012766073 519820565 /nfs/dbraw/zinc/82/05/65/519820565.db2.gz VHKYMJWQEBNAIE-FQEVSTJZSA-N 1 0 435.425 4.351 50 0 IIAARO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2cccc(OC)c2OC)CC1 ZINC000012507347 520458729 /nfs/dbraw/zinc/45/87/29/520458729.db2.gz JGNZDNGRHHYTMK-UHFFFAOYSA-N 1 0 427.541 4.318 50 0 IIAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2nc(-c3cc4c(cc3Cl)OCO4)oc2C)C1 ZINC000012594316 520539772 /nfs/dbraw/zinc/53/97/72/520539772.db2.gz MKAAFSDEXITBKK-HNNXBMFYSA-N 1 0 433.936 4.113 50 0 IIAARO CC1(C)C[C@H]([NH2+]Cc2cc3cc4c(cc3n(CC3CCCCC3)c2=O)OCO4)CCO1 ZINC000012570640 520556514 /nfs/dbraw/zinc/55/65/14/520556514.db2.gz AKRLCRUELSCRLA-HXUWFJFHSA-N 1 0 426.557 4.358 50 0 IIAARO CC[NH+](CC)[C@H]1CCN(Cc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn32)C1 ZINC000022918698 520874213 /nfs/dbraw/zinc/87/42/13/520874213.db2.gz UXBXUFJPKWKPHO-FQEVSTJZSA-N 1 0 446.039 4.310 50 0 IIAARO CC[N@H+](CCCNC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1)Cc1ccccc1 ZINC000020933841 521023128 /nfs/dbraw/zinc/02/31/28/521023128.db2.gz JPEOITAWSYHXNX-UHFFFAOYSA-N 1 0 445.542 4.444 50 0 IIAARO CCOc1ccc2nc(N3CCC[N@H+](Cc4ccc(NC(C)=O)cc4)CC3)nc(C)c2c1 ZINC000012191362 521302443 /nfs/dbraw/zinc/30/24/43/521302443.db2.gz AAZANXGLTHWMSP-UHFFFAOYSA-N 1 0 433.556 4.008 50 0 IIAARO CCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1ccccc1-c1ccco1)CC2 ZINC000020866325 521526828 /nfs/dbraw/zinc/52/68/28/521526828.db2.gz RYRYBJHVKWKRFS-UHFFFAOYSA-N 1 0 444.535 4.161 50 0 IIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1cccc(OC)c1)C(c1ccccc1)=N2 ZINC000035372948 521584392 /nfs/dbraw/zinc/58/43/92/521584392.db2.gz RVURMXOSUKHJAI-UHFFFAOYSA-N 1 0 436.581 4.080 50 0 IIAARO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CC[C@H]2Cc3ccccc3NC2=O)CC1 ZINC000012522627 521698772 /nfs/dbraw/zinc/69/87/72/521698772.db2.gz QQTZYUKTELCTDF-SFHVURJKSA-N 1 0 440.975 4.012 50 0 IIAARO COc1cc(C[NH2+]CCc2ccccc2F)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108242 522456500 /nfs/dbraw/zinc/45/65/00/522456500.db2.gz KKGISUJERZQAKM-UHFFFAOYSA-N 1 0 447.514 4.030 50 0 IIAARO COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(OC)cc3)[NH+]3CCCCC3)no2)cc1 ZINC000021807505 523097874 /nfs/dbraw/zinc/09/78/74/523097874.db2.gz NARVUSJHELPTSF-HSZRJFAPSA-N 1 0 435.524 4.316 50 0 IIAARO CN(C[C@H]1CCCC[N@@H+]1C)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 ZINC000012315578 523104575 /nfs/dbraw/zinc/10/45/75/523104575.db2.gz BULBOBKHERWKQW-LJQANCHMSA-N 1 0 430.980 4.068 50 0 IIAARO C[N@H+](Cc1ccccc1)C1(CNC(=O)c2ccccc2-c2ncc[nH]2)Cc2ccccc2C1 ZINC000020998289 523343065 /nfs/dbraw/zinc/34/30/65/523343065.db2.gz NFISKXNRMAXVAH-UHFFFAOYSA-N 1 0 436.559 4.476 50 0 IIAARO CC[C@H](C)C[NH+]1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cscn4)cc3c2)CC1 ZINC000011967194 523879179 /nfs/dbraw/zinc/87/91/79/523879179.db2.gz REZVHIJRVTYGSX-KRWDZBQOSA-N 1 0 441.597 4.491 50 0 IIAARO CC[C@H](C)C[NH+]1CCC2(CC1)C(=O)N(Cc1cccc(OC)c1)C(=O)N2CCC(C)C ZINC000014536626 523881674 /nfs/dbraw/zinc/88/16/74/523881674.db2.gz OYPRTBGIGBOWOF-FQEVSTJZSA-N 1 0 429.605 4.386 50 0 IIAARO CCc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(F)cc2)cc1 ZINC000035372647 523973851 /nfs/dbraw/zinc/97/38/51/523973851.db2.gz BKHBXSDOOYFVRT-UHFFFAOYSA-N 1 0 438.572 4.383 50 0 IIAARO COc1ccc(CN2C(=O)c3ccccc3[C@H]2C(=O)NCCC[N@H+]2[C@H](C)CCC[C@@H]2C)cc1 ZINC000020686943 524021972 /nfs/dbraw/zinc/02/19/72/524021972.db2.gz YTSPECJUINQHAL-DFIYOIEZSA-N 1 0 449.595 4.162 50 0 IIAARO COc1ccc(CNCc2cc(F)ccc2F)cc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012764269 524072822 /nfs/dbraw/zinc/07/28/22/524072822.db2.gz ORZREBNLGNCKCQ-JOCHJYFZSA-N 1 0 448.554 4.269 50 0 IIAARO C[C@H](CCn1cccn1)[NH+]1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 ZINC000012199240 524263897 /nfs/dbraw/zinc/26/38/97/524263897.db2.gz HDMWGJDBFHSHHU-OAQYLSRUSA-N 1 0 434.588 4.157 50 0 IIAARO Cc1cccc(C[NH2+][C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3ccccc3Cl)C2)c1 ZINC000032547757 524441820 /nfs/dbraw/zinc/44/18/20/524441820.db2.gz PYPHVRRRFCXKAK-ZCYQVOJMSA-N 1 0 448.998 4.093 50 0 IIAARO Cc1ccc(C[N@@H+]2CCc3nc(SCC(=O)Nc4cccc(C)c4C)[nH]c(=O)c3C2)cc1 ZINC000020467776 524475405 /nfs/dbraw/zinc/47/54/05/524475405.db2.gz KSOPTQQTIBHVAY-UHFFFAOYSA-N 1 0 448.592 4.397 50 0 IIAARO COc1ccc(NC(=O)CCC2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)c(OC)c1 ZINC000012206610 524475999 /nfs/dbraw/zinc/47/59/99/524475999.db2.gz APUUTVGFBXJPRB-UHFFFAOYSA-N 1 0 440.540 4.106 50 0 IIAARO Cc1ccc(C[NH2+]Cc2cccn2-c2nnc(N3CCN(c4ccccc4)CC3)s2)cc1 ZINC000020576458 524586509 /nfs/dbraw/zinc/58/65/09/524586509.db2.gz PIJMVQJRWDNTST-UHFFFAOYSA-N 1 0 444.608 4.254 50 0 IIAARO Cc1cccc(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1C ZINC000022467414 524761920 /nfs/dbraw/zinc/76/19/20/524761920.db2.gz KUEMTKKUVLZVIY-AREMUKBSSA-N 1 0 430.592 4.450 50 0 IIAARO Cc1ccccc1C[NH+]1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cc(C3CC3)on2)CC1 ZINC000012590972 525135037 /nfs/dbraw/zinc/13/50/37/525135037.db2.gz BGDCOWYMEPAADF-QHCPKHFHSA-N 1 0 437.584 4.394 50 0 IIAARO Cc1ccccc1C[NH+]1CCC2(CC[C@@H](CNC(=O)c3ccc(-n4cccn4)cc3)O2)CC1 ZINC000012056512 525139898 /nfs/dbraw/zinc/13/98/98/525139898.db2.gz YSYYOVYYDHCKLO-VWLOTQADSA-N 1 0 444.579 4.124 50 0 IIAARO C[C@H](NC(=O)[C@@H]1Cc2ccccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12)c1ccccc1 ZINC000035869750 525157286 /nfs/dbraw/zinc/15/72/86/525157286.db2.gz DXJUHIVEXNDUNR-MAFNXUKGSA-N 1 0 425.576 4.427 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc(OC(F)F)c(OC)c2)[NH+]2CCCCC2)cc1 ZINC000013145836 525359364 /nfs/dbraw/zinc/35/93/64/525359364.db2.gz ZZOWVJUVGOGEJQ-IBGZPJMESA-N 1 0 434.483 4.262 50 0 IIAARO Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@@H]4CCCC[N@H+]4C)c3n2)cc1 ZINC000021789079 525732034 /nfs/dbraw/zinc/73/20/34/525732034.db2.gz WHNDBNVHEBJKAL-INIZCTEOSA-N 1 0 432.446 4.365 50 0 IIAARO Cc1c(NC(=O)C[NH2+][C@@H](c2cccs2)c2ccc(C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000012749009 525836856 /nfs/dbraw/zinc/83/68/56/525836856.db2.gz GOVUNSUTMZIYJN-XMMPIXPASA-N 1 0 446.576 4.172 50 0 IIAARO Cc1ccc([C@H](C)CC[NH+]2CCC3(C[C@H]3C(=O)NCCc3nc4ccccc4n3C)CC2)o1 ZINC000012246576 525876461 /nfs/dbraw/zinc/87/64/61/525876461.db2.gz MYXITMYGPWTPBJ-CTNGQTDRSA-N 1 0 448.611 4.429 50 0 IIAARO O=C(NCCc1ccccn1)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012307834 526434386 /nfs/dbraw/zinc/43/43/86/526434386.db2.gz RSPIRFIELJNCPK-UHFFFAOYSA-N 1 0 429.564 4.140 50 0 IIAARO O=C1C[C@@H](C[NH2+]Cc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)CN1C1CC1 ZINC000012385461 527018180 /nfs/dbraw/zinc/01/81/80/527018180.db2.gz HNSRFGDBHMEROH-INIZCTEOSA-N 1 0 438.934 4.432 50 0 IIAARO Cn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2cc(NC(=O)c3cccs3)ccc21 ZINC000022804858 527055971 /nfs/dbraw/zinc/05/59/71/527055971.db2.gz SWYKRURKKJDBGJ-UHFFFAOYSA-N 1 0 445.592 4.205 50 0 IIAARO O=C(Cc1cccs1)N(C[C@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000011953368 527300561 /nfs/dbraw/zinc/30/05/61/527300561.db2.gz CJRDDVNUVZGURC-XMMPIXPASA-N 1 0 438.637 4.178 50 0 IIAARO O=C(Nc1cccc(-n2cccn2)c1)[C@H]1CCC[N@H+](Cc2ccc(-c3cc[nH]n3)s2)C1 ZINC000012438937 527318927 /nfs/dbraw/zinc/31/89/27/527318927.db2.gz VBNTUDQREAPGFY-KRWDZBQOSA-N 1 0 432.553 4.175 50 0 IIAARO O=C(Nc1ccnn1C1CC[NH+](Cc2ccccc2Cl)CC1)c1ccc2c(c1)OCO2 ZINC000012386413 527461125 /nfs/dbraw/zinc/46/11/25/527461125.db2.gz ZQRRPWLRRGPITB-UHFFFAOYSA-N 1 0 438.915 4.355 50 0 IIAARO O=C(Nc1ccnn1C1CC[NH+](Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)OCO2 ZINC000012711393 527461593 /nfs/dbraw/zinc/46/15/93/527461593.db2.gz OWAKNVWTDBCEIQ-UHFFFAOYSA-N 1 0 438.915 4.355 50 0 IIAARO O[C@@H](COC12CC3CC(CC(C3)C1)C2)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000023114565 527656134 /nfs/dbraw/zinc/65/61/34/527656134.db2.gz OYSWZDMFMLTMCJ-SCBMRQJBSA-N 1 0 438.534 4.174 50 0 IIAARO O[C@H](CCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)C(F)(F)C(F)(F)F ZINC000022872962 527683272 /nfs/dbraw/zinc/68/32/72/527683272.db2.gz SIZBTPAYTFYIRC-LJQANCHMSA-N 1 0 428.445 4.342 50 0 IIAARO Cc1ccc(S(=O)(=O)N(C[C@H](O)C[NH+](CC(C)C)CC(C)C)c2ccccc2)cc1 ZINC000002202275 555757541 /nfs/dbraw/zinc/75/75/41/555757541.db2.gz JRJOKRZHFBCWPQ-HSZRJFAPSA-N 1 0 432.630 4.165 50 0 IIAARO C[NH+](C)CCNC(=O)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccccc1 ZINC000002678696 555798199 /nfs/dbraw/zinc/79/81/99/555798199.db2.gz AEUWMQFRJPQDEX-PGMHBOJBSA-N 1 0 437.927 4.049 50 0 IIAARO Cc1ccc(CN(C(=O)c2ccco2)c2ccc(CC(=O)NCC[NH+]3CCCC3)cc2)cc1 ZINC000034679751 555800112 /nfs/dbraw/zinc/80/01/12/555800112.db2.gz OOMMAKBOUFRAAT-UHFFFAOYSA-N 1 0 445.563 4.190 50 0 IIAARO CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)C(=O)CC(C)C ZINC000034835057 555913895 /nfs/dbraw/zinc/91/38/95/555913895.db2.gz BKDJOOMQMNYEKX-NRFANRHFSA-N 1 0 439.648 4.496 50 0 IIAARO O=C(CCC1CCCC1)N1CCC([NH+]2CCC(C(=O)Nc3ccc(F)cc3)CC2)CC1 ZINC000034912071 555927596 /nfs/dbraw/zinc/92/75/96/555927596.db2.gz PICBTCSFFSUTAP-UHFFFAOYSA-N 1 0 429.580 4.438 50 0 IIAARO CCCC[N@H+](CC)CCNC(=O)Cn1c(C)c(C(=O)OCC)c(C)c1-c1ccccc1 ZINC000005054107 556030239 /nfs/dbraw/zinc/03/02/39/556030239.db2.gz KXIWXELJTYPKOF-UHFFFAOYSA-N 1 0 427.589 4.187 50 0 IIAARO COc1cccc(OC)c1OCCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013728948 556294520 /nfs/dbraw/zinc/29/45/20/556294520.db2.gz ZUZBFRTVUCRAAJ-UHFFFAOYSA-N 1 0 427.570 4.295 50 0 IIAARO c1ccc(C[NH+]2CCC(Nc3nc4ccccc4c4nc(-c5cccnc5)nn43)CC2)cc1 ZINC000009831078 556312345 /nfs/dbraw/zinc/31/23/45/556312345.db2.gz XJFZSUHPCUELNG-UHFFFAOYSA-N 1 0 435.535 4.416 50 0 IIAARO COc1ccc(Br)cc1C[N@@H+]1CCC[C@H](C(=O)N2CCc3ccccc3C2)C1 ZINC000009933444 556316982 /nfs/dbraw/zinc/31/69/82/556316982.db2.gz WUESVFUGYXAONW-IBGZPJMESA-N 1 0 443.385 4.255 50 0 IIAARO Cn1c2ccccc2nc1CCN1C(=O)CC[C@@H]1CC[NH2+]Cc1cccc(C(F)(F)F)c1 ZINC000011784891 556352829 /nfs/dbraw/zinc/35/28/29/556352829.db2.gz OZSPWCWUMZSIPD-LJQANCHMSA-N 1 0 444.501 4.306 50 0 IIAARO Cc1nnc(-c2cccc(NC(=O)C3CC[NH+](Cc4nc(C)c(C)nc4C)CC3)c2)s1 ZINC000011817359 556359617 /nfs/dbraw/zinc/35/96/17/556359617.db2.gz HUJWXTMWJWXFFT-UHFFFAOYSA-N 1 0 436.585 4.079 50 0 IIAARO Cc1nc(C(=O)N(C[C@H]2CCCO2)CC2CC[NH+](Cc3ccccc3F)CC2)cs1 ZINC000011818831 556360590 /nfs/dbraw/zinc/36/05/90/556360590.db2.gz BZGYKAFQGKLRSL-HXUWFJFHSA-N 1 0 431.577 4.124 50 0 IIAARO CCc1noc(C)c1C(=O)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000011843251 556366635 /nfs/dbraw/zinc/36/66/35/556366635.db2.gz CLSODSPLSQPSCR-OAQYLSRUSA-N 1 0 443.563 4.218 50 0 IIAARO O=C(NCCCc1ccccc1)[C@@H]1CC12CC[NH+](Cc1cnn(-c3ccccc3)c1)CC2 ZINC000011880198 556372155 /nfs/dbraw/zinc/37/21/55/556372155.db2.gz IZEHCWADTZSELS-VWLOTQADSA-N 1 0 428.580 4.223 50 0 IIAARO O=C(CSc1ccccc1)NC[C@H]1CCC2(CC[NH+](Cc3ccccc3F)CC2)O1 ZINC000011880570 556372433 /nfs/dbraw/zinc/37/24/33/556372433.db2.gz YAJLQWKRSWKABK-HXUWFJFHSA-N 1 0 428.573 4.248 50 0 IIAARO COC(=O)c1sc2nc(C[NH+]3CCCCC3)ccc2c1NC(=O)Cc1ccccc1F ZINC000011880434 556372514 /nfs/dbraw/zinc/37/25/14/556372514.db2.gz UBGDWTKWAHVCIT-UHFFFAOYSA-N 1 0 441.528 4.389 50 0 IIAARO COc1ccc(CC(=O)Nc2ccc(N3CCC([NH2+]CCc4ccccn4)CC3)cc2)cc1 ZINC000011910352 556374965 /nfs/dbraw/zinc/37/49/65/556374965.db2.gz MEUXBDBXAXNHSZ-UHFFFAOYSA-N 1 0 444.579 4.073 50 0 IIAARO COc1ccc(NC(=O)CCC2CC[NH+](Cc3nc4ccccc4n3C)CC2)c(OC)c1 ZINC000011934652 556377553 /nfs/dbraw/zinc/37/75/53/556377553.db2.gz USKVMNMBJHUFOT-UHFFFAOYSA-N 1 0 436.556 4.221 50 0 IIAARO Cc1cccc(-n2ncc3c2CCC[C@H]3[NH2+]Cc2cn(CC(N)=O)c3ccccc23)c1C ZINC000011938081 556379427 /nfs/dbraw/zinc/37/94/27/556379427.db2.gz LISKTHGLIAROMH-JOCHJYFZSA-N 1 0 427.552 4.096 50 0 IIAARO COc1ccc(F)c(C[N@@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 ZINC000011998537 556384943 /nfs/dbraw/zinc/38/49/43/556384943.db2.gz LONLIGMKIJHSPP-GOSISDBHSA-N 1 0 444.547 4.160 50 0 IIAARO O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccn3-c3ccccn3)[N@@H+]3CCC[C@@]123 ZINC000012316012 556403310 /nfs/dbraw/zinc/40/33/10/556403310.db2.gz DZHTXULHUPVGFH-JTJYXVOQSA-N 1 0 432.955 4.464 50 0 IIAARO Cc1cc(S(=O)(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c(C(C)C)cc1Br ZINC000032602084 556408564 /nfs/dbraw/zinc/40/85/64/556408564.db2.gz NNXPPCZOHZTYOU-UHFFFAOYSA-N 1 0 431.440 4.468 50 0 IIAARO Fc1ccc(-n2cc(C[NH2+]CCCN3CCOCC3)c(-c3ccccc3Cl)n2)cc1 ZINC000012571882 556408596 /nfs/dbraw/zinc/40/85/96/556408596.db2.gz BWRPNPBWXOXEHH-UHFFFAOYSA-N 1 0 428.939 4.144 50 0 IIAARO CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]Cc1nc3ccccc3s1)C2 ZINC000014533153 556421547 /nfs/dbraw/zinc/42/15/47/556421547.db2.gz MZKMWNBLXHLYCD-KRWDZBQOSA-N 1 0 437.613 4.176 50 0 IIAARO Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c12 ZINC000013011789 556435909 /nfs/dbraw/zinc/43/59/09/556435909.db2.gz DNBYHUYQJURDIL-UHFFFAOYSA-N 1 0 439.563 4.338 50 0 IIAARO CCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21 ZINC000022936179 556438098 /nfs/dbraw/zinc/43/80/98/556438098.db2.gz DEIQRGGKQUEDEU-UHFFFAOYSA-N 1 0 425.964 4.099 50 0 IIAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1cc3ccccc3o1)CC2 ZINC000014742624 556439268 /nfs/dbraw/zinc/43/92/68/556439268.db2.gz SSZPSRUADMDXJN-UHFFFAOYSA-N 1 0 446.551 4.079 50 0 IIAARO O=C(NCCC[NH+]1CCCC1)C1CCN(C(=O)c2ccc(-c3ccc(F)cc3)s2)CC1 ZINC000072272923 556445945 /nfs/dbraw/zinc/44/59/45/556445945.db2.gz FUVWYHCLPSQXGP-UHFFFAOYSA-N 1 0 443.588 4.009 50 0 IIAARO Cc1cc(C)c(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1C ZINC000014878633 556452098 /nfs/dbraw/zinc/45/20/98/556452098.db2.gz BAGKDXNTTQDNSI-JOCHJYFZSA-N 1 0 445.611 4.072 50 0 IIAARO Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CC[NH+](Cc3ccc(F)cc3)CC2)n(C)n1 ZINC000014878757 556452510 /nfs/dbraw/zinc/45/25/10/556452510.db2.gz OTKWICJQMVLSKY-RUZDIDTESA-N 1 0 448.586 4.463 50 0 IIAARO Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@@H+](CCC(C)C)CC3)c1 ZINC000014958138 556463092 /nfs/dbraw/zinc/46/30/92/556463092.db2.gz NHBLNSJZCGHRGQ-JOCHJYFZSA-N 1 0 425.621 4.316 50 0 IIAARO O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000013117605 556470415 /nfs/dbraw/zinc/47/04/15/556470415.db2.gz SHHUPGSHGSNPDB-UHFFFAOYSA-N 1 0 428.532 4.077 50 0 in-vitro IIAARO O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@H]([NH2+]C1Cc2ccccc2C1)CC3 ZINC000014989328 556474111 /nfs/dbraw/zinc/47/41/11/556474111.db2.gz XOMRZIHMBNRUAL-LJQANCHMSA-N 1 0 445.563 4.260 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc(-c3cccc(C)c3)[nH]c2=O)[NH+]2CCCCC2)cc1 ZINC000072283539 556474278 /nfs/dbraw/zinc/47/42/78/556474278.db2.gz YQXGVISXUIQIJT-VWLOTQADSA-N 1 0 445.563 4.316 50 0 IIAARO CC(C)c1ccc(C[N@H+]2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)cc1 ZINC000014994063 556476484 /nfs/dbraw/zinc/47/64/84/556476484.db2.gz RLJNOXRDVYBBRT-HSZRJFAPSA-N 1 0 435.572 4.180 50 0 IIAARO Cc1c(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)sc2ncnc(NCc3ccco3)c12 ZINC000014996668 556478301 /nfs/dbraw/zinc/47/83/01/556478301.db2.gz BOCGEDRTGDZFAN-SFHVURJKSA-N 1 0 447.564 4.209 50 0 IIAARO Cc1cccc(C[NH+]2CCN(c3cccc4c3C(=O)N([C@@H](C)c3nccs3)C4=O)CC2)c1 ZINC000015067900 556493926 /nfs/dbraw/zinc/49/39/26/556493926.db2.gz UIMCTCVJXMENCL-SFHVURJKSA-N 1 0 446.576 4.131 50 0 IIAARO Cc1nnc(-c2cccc(NC(=O)C3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)c2)s1 ZINC000015070074 556494915 /nfs/dbraw/zinc/49/49/15/556494915.db2.gz UQKWOSWZAGJPSV-UHFFFAOYSA-N 1 0 434.565 4.299 50 0 IIAARO Cc1n[nH]c(C)c1CNC(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000015072040 556496710 /nfs/dbraw/zinc/49/67/10/556496710.db2.gz XTMQGTBWRVLRTH-UHFFFAOYSA-N 1 0 432.568 4.042 50 0 IIAARO Cn1c(SCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nnc1-c1ccccc1 ZINC000015225552 556512486 /nfs/dbraw/zinc/51/24/86/556512486.db2.gz AWFAAOKUYOIWEG-UHFFFAOYSA-N 1 0 428.005 4.440 50 0 IIAARO Cc1ccc2c(c1)[C@@]1([NH2+][C@@H](Cc3ccccc3)C[C@@H]1C(=O)Nc1ccc(F)cc1)C(=O)N2 ZINC000013577013 556526303 /nfs/dbraw/zinc/52/63/03/556526303.db2.gz JLEHAUHECXAYRY-HXAGEGRHSA-N 1 0 429.495 4.141 50 0 IIAARO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCCC1)c1cc(-c2ccc3c(c2)OCCO3)on1 ZINC000015859652 556558311 /nfs/dbraw/zinc/55/83/11/556558311.db2.gz FFLCDOIEVGXXNQ-NRFANRHFSA-N 1 0 433.508 4.070 50 0 IIAARO CC[C@@H](C)NC(=O)c1coc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000034684535 556580685 /nfs/dbraw/zinc/58/06/85/556580685.db2.gz AOOLLSGUGWRDDO-HXUWFJFHSA-N 1 0 432.568 4.110 50 0 IIAARO CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1CN(Cc1ccco1)C1CC1 ZINC000034836944 556583611 /nfs/dbraw/zinc/58/36/11/556583611.db2.gz POCFNAGYXXSYCR-UHFFFAOYSA-N 1 0 433.600 4.334 50 0 IIAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)C1(n2cccc2)CCCCC1 ZINC000033019315 556674458 /nfs/dbraw/zinc/67/44/58/556674458.db2.gz HNZQUOCPASEMJI-UHFFFAOYSA-N 1 0 429.008 4.129 50 0 IIAARO COc1ccc(NC(=O)[C@@H]2C[C@@H](CC(C)C)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2Cl)cc1 ZINC000248340974 556681399 /nfs/dbraw/zinc/68/13/99/556681399.db2.gz VRKKVUUNLQWSCP-MTJJIEKYSA-N 1 0 441.959 4.467 50 0 IIAARO CN(C)C(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1cccc(C[NH+](C)C)c1)c1ccccc1 ZINC000052509453 556718033 /nfs/dbraw/zinc/71/80/33/556718033.db2.gz HOMJAAIVTDVQJA-IZHYLOQSSA-N 1 0 440.547 4.383 50 0 in-vitro IIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2C)c1 ZINC000057222778 556746778 /nfs/dbraw/zinc/74/67/78/556746778.db2.gz HCTSCXJVERYBQL-UHFFFAOYSA-N 1 0 443.547 4.356 50 0 IIAARO CCOC(=O)c1c(NC(=O)[C@@H]([NH2+]C[C@@H]2CCCO2)c2ccccc2)sc2c1CCCC2 ZINC000057945511 556749619 /nfs/dbraw/zinc/74/96/19/556749619.db2.gz QWPWUTWXYVHECA-UWJYYQICSA-N 1 0 442.581 4.252 50 0 IIAARO COc1ccc(C[NH2+]C[C@@H](CO)[C@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC ZINC000004831854 556823310 /nfs/dbraw/zinc/82/33/10/556823310.db2.gz VEUHOUAMXIFPBM-NVQXNPDNSA-N 1 0 427.585 4.220 50 0 IIAARO O=C(Nc1cccc(N2CCC([NH2+]CCN3CCC[C@@H](c4ccccc4)C3)CC2)c1)C1CC1 ZINC000019608144 556831209 /nfs/dbraw/zinc/83/12/09/556831209.db2.gz WIMLRTUCWOMSKD-XMMPIXPASA-N 1 0 446.639 4.473 50 0 IIAARO CNC(=O)NC(=O)[C@@H](C)[NH2+]C[C@H](c1c2ccccc2[nH]c1-c1ccccc1)c1ccccc1 ZINC000019623087 556831912 /nfs/dbraw/zinc/83/19/12/556831912.db2.gz WKBXSKLBQKUFCL-GCJKJVERSA-N 1 0 440.547 4.401 50 0 IIAARO Cc1ccc([C@@H](CNC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)[NH+](C)C)cc1 ZINC000062580308 556835870 /nfs/dbraw/zinc/83/58/70/556835870.db2.gz HDAKQDGLQOSIOB-NHCUHLMSSA-N 1 0 448.394 4.326 50 0 IIAARO Cc1cc(N2CCN(C(=O)Nc3cccc(Cl)c3C)CC2)nc(N2CCCCC2)[nH+]1 ZINC000067603900 556843767 /nfs/dbraw/zinc/84/37/67/556843767.db2.gz UPVKXQFFRNSSAS-UHFFFAOYSA-N 1 0 428.968 4.091 50 0 IIAARO Cc1ccc([C@H]2C[N@H+](Cc3cccn3C)C[C@@H]2CN2CCN(c3ccccc3)CC2)cc1 ZINC000097954618 556850445 /nfs/dbraw/zinc/85/04/45/556850445.db2.gz IFCGKIDDASYPJS-LBNVMWSVSA-N 1 0 428.624 4.371 50 0 IIAARO COc1ccc([C@@H](CN/C=C2\c3ccccc3C(=O)N(c3ccccc3)C2=O)[NH+](C)C)cc1 ZINC000019820065 556923433 /nfs/dbraw/zinc/92/34/33/556923433.db2.gz MQRUVRMVFGJHNM-IMKZUMICSA-N 1 0 441.531 4.116 50 0 IIAARO COc1cc(C(=O)N(C)C[C@@H]2CCCCO2)ccc1OC1CC[NH+](C2CCCC2)CC1 ZINC000019839946 556929056 /nfs/dbraw/zinc/92/90/56/556929056.db2.gz ZMUSLPGRTKQVHD-QFIPXVFZSA-N 1 0 430.589 4.122 50 0 IIAARO CCCCOc1c(I)cc(CNCC[NH+](CC)CC)cc1OCC ZINC000019922787 556943978 /nfs/dbraw/zinc/94/39/78/556943978.db2.gz AYNSMMGRALVDJI-UHFFFAOYSA-N 1 0 448.389 4.300 50 0 IIAARO COc1ccc2nc(N3CCC(C(=O)NC[C@@H](C)C[NH+]4CCC(C)CC4)CC3)sc2c1 ZINC000020113901 556987179 /nfs/dbraw/zinc/98/71/79/556987179.db2.gz TVVDFBCRPHLWFI-GOSISDBHSA-N 1 0 444.645 4.006 50 0 IIAARO COc1ccc(CN2CC[NH+](CCCCOc3ccc(C)cc3C)CC2)c(OC)c1OC ZINC000022942776 557054351 /nfs/dbraw/zinc/05/43/51/557054351.db2.gz JKZFGXQQWQRICK-UHFFFAOYSA-N 1 0 442.600 4.306 50 0 IIAARO COc1ccc(-c2nc(C(=O)NC[C@@H](c3cccs3)[NH+]3CCCC3)cs2)cc1OC ZINC000023055134 557060445 /nfs/dbraw/zinc/06/04/45/557060445.db2.gz KVSTWRKYNGOACI-KRWDZBQOSA-N 1 0 443.594 4.456 50 0 IIAARO CC(C)C(=O)N[C@@H](C)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3Cl)o1)CC2 ZINC000023144775 557067997 /nfs/dbraw/zinc/06/79/97/557067997.db2.gz LFQUPXCXQWLTSP-INIZCTEOSA-N 1 0 441.963 4.083 50 0 IIAARO C[N@H+](Cc1ccccc1NC(=O)c1ccc(N2CCCS2(=O)=O)cc1)C1CCCCC1 ZINC000048342813 557071358 /nfs/dbraw/zinc/07/13/58/557071358.db2.gz RVGRRJQHBWLWMI-UHFFFAOYSA-N 1 0 441.597 4.243 50 0 IIAARO Cc1cccc(-c2nn(CN3CC[NH+](Cc4cccc5cccnc54)CC3)c(=S)n2C)c1 ZINC000023257475 557079924 /nfs/dbraw/zinc/07/99/24/557079924.db2.gz KMYHTEUHBJSZRU-UHFFFAOYSA-N 1 0 444.608 4.250 50 0 IIAARO CC[NH+]1CCN(Cc2cc3ccc(F)cc3n(CCSc3ccccc3)c2=O)CC1 ZINC000023360796 557087960 /nfs/dbraw/zinc/08/79/60/557087960.db2.gz ISVHMNLIEXHZFW-UHFFFAOYSA-N 1 0 425.573 4.070 50 0 IIAARO O=C(CC[C@@H]1CCC[N@H+](Cc2ccc3nsnc3c2)C1)NCc1ccc(F)c(F)c1 ZINC000023478424 557094063 /nfs/dbraw/zinc/09/40/63/557094063.db2.gz SFMFZSUOQMYHCI-HNNXBMFYSA-N 1 0 430.524 4.278 50 0 IIAARO CC[C@H](C)[C@H](NC(=O)C1CCC(C)CC1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000004778583 557112730 /nfs/dbraw/zinc/11/27/30/557112730.db2.gz SNJNEGRMALSFKO-QORXRJKTSA-N 1 0 427.633 4.124 50 0 IIAARO C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)N(Cc1ccco1)Cc1ccccc1 ZINC000049604860 557115174 /nfs/dbraw/zinc/11/51/74/557115174.db2.gz CRGNQXJSQUALGF-HXUWFJFHSA-N 1 0 429.524 4.082 50 0 IIAARO COc1ccc([C@H](CNC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)[NH+]2CCCC2)cc1 ZINC000017911943 557128248 /nfs/dbraw/zinc/12/82/48/557128248.db2.gz AKQBKBCKJUDZAY-DEOSSOPVSA-N 1 0 448.563 4.304 50 0 IIAARO CCc1nc(C)nc(N2CCN(C(=O)C3CCCC3)CC2)c1Cc1ccc(Cl)cc1 ZINC000000697340 557137706 /nfs/dbraw/zinc/13/77/06/557137706.db2.gz CXQWZVSAHMRUDY-UHFFFAOYSA-N 1 0 426.992 4.430 50 0 IIAARO CC[NH+](CC)[C@@H](CN1CCN(C[C@H](C)C(=O)c2ccc(O)cc2)CC1)c1ccc(F)cc1 ZINC000096316553 557198541 /nfs/dbraw/zinc/19/85/41/557198541.db2.gz OLQANDAZOREQMH-CPJSRVTESA-N 1 0 441.591 4.051 50 0 IIAARO CCc1ccc([C@H](CNC(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)[NH+](C)C)cc1 ZINC000027597696 557267166 /nfs/dbraw/zinc/26/71/66/557267166.db2.gz GWSKEDKUHIGFMR-QHCPKHFHSA-N 1 0 437.971 4.145 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2)[NH+]2CCCCCC2)cc1 ZINC000027793761 557274431 /nfs/dbraw/zinc/27/44/31/557274431.db2.gz SQRUOTULCLASPN-NRFANRHFSA-N 1 0 442.556 4.068 50 0 biogenic IIAARO Cc1nn(-c2ccc(C)cc2)c(C)c1NC(=O)CN1CCC[N@H+](Cc2ccc(C)cc2)CC1 ZINC000022995677 557275748 /nfs/dbraw/zinc/27/57/48/557275748.db2.gz OFTNGSMNVGKTJU-UHFFFAOYSA-N 1 0 445.611 4.252 50 0 IIAARO COc1ccc([C@H](CN/C=C2/c3ccccc3C(=O)N(c3ccccc3)C2=O)[NH+](C)C)cc1 ZINC000103729722 557440628 /nfs/dbraw/zinc/44/06/28/557440628.db2.gz MQRUVRMVFGJHNM-LUPSEXQWSA-N 1 0 441.531 4.116 50 0 IIAARO COCCN(C[C@@H]1C[N@H+](Cc2ccc(C)cc2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000105019200 557473126 /nfs/dbraw/zinc/47/31/26/557473126.db2.gz WHFMJHOYAPUAAH-UKILVPOCSA-N 1 0 426.576 4.481 50 0 IIAARO Cc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)NCc2ccc(C[NH+](C)C)c(F)c2)cc1 ZINC000225488267 557728820 /nfs/dbraw/zinc/72/88/20/557728820.db2.gz FMKHLEURTYAKDN-OAQYLSRUSA-N 1 0 429.536 4.078 50 0 IIAARO Cc1sc(Br)c(C(=O)N2CCC(C[NH+]3C[C@@H](C)O[C@H](C)C3)CC2)c1C ZINC000241784824 557847022 /nfs/dbraw/zinc/84/70/22/557847022.db2.gz RXAYQWSDHYABQT-CHWSQXEVSA-N 1 0 429.424 4.089 50 0 IIAARO CCCCOc1cc(OCCC)ccc1C(=O)NC1CC[NH+](CCc2ccncc2)CC1 ZINC000241815943 557847077 /nfs/dbraw/zinc/84/70/77/557847077.db2.gz SEHYJRFELADGBD-UHFFFAOYSA-N 1 0 439.600 4.486 50 0 IIAARO COCCCNC(=O)N[C@H](CCC(C)C)c1c2c(sc1-n1cccc1)C[N@@H+](C)CC2 ZINC000008590218 562951525 /nfs/dbraw/zinc/95/15/25/562951525.db2.gz KBUJTBDLHAWKDI-LJQANCHMSA-N 1 0 432.634 4.340 50 0 IIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C)n1nc(C)c2sc3ccccc3c2c1=O ZINC000009288937 562968895 /nfs/dbraw/zinc/96/88/95/562968895.db2.gz YVKDZHZNDVCQAL-MSOLQXFVSA-N 1 0 440.613 4.251 50 0 IIAARO COc1ccc([C@H]2C3=C(NCC[NH+]=C3c3ccccc3)C(=O)N2c2ccccc2)c(OC)c1 ZINC000019848005 563023097 /nfs/dbraw/zinc/02/30/97/563023097.db2.gz IEMCITZJDACQAB-SANMLTNESA-N 1 0 439.515 4.138 50 0 IIAARO CC(C)OC[C@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104984488 568623169 /nfs/dbraw/zinc/62/31/69/568623169.db2.gz VDEXVGMLLYYPSC-FGZHOGPDSA-N 1 0 434.939 4.260 50 0 IIAARO CCn1c2ccc(F)cc2c(N2CCCC2=O)c1C(=O)NCCC[N@H+](C)C1CCCCC1 ZINC000015681875 568806847 /nfs/dbraw/zinc/80/68/47/568806847.db2.gz SXPQKRITZKDITF-UHFFFAOYSA-N 1 0 442.579 4.312 50 0 IIAARO C[N@H+](CCNC(=O)COc1ccccc1-c1nnc(-c2ccccc2)o1)C1CCCCC1 ZINC000015733409 568815664 /nfs/dbraw/zinc/81/56/64/568815664.db2.gz RVZMGMLAUBGFGK-UHFFFAOYSA-N 1 0 434.540 4.163 50 0 IIAARO CC(=O)Nc1ccc(Cc2nc3cc(C(=O)NCCC[N@H+]4CCCC[C@H]4C)ccc3[nH]2)cc1 ZINC000015863823 568849441 /nfs/dbraw/zinc/84/94/41/568849441.db2.gz WCPJOMZVAPJUJY-GOSISDBHSA-N 1 0 447.583 4.106 50 0 IIAARO Cc1[nH]c2ccc(NC3=C(C(=O)Nc4ccc(F)cc4)S(=O)(=O)c4ccccc43)cc2[nH+]1 ZINC000015868063 568851132 /nfs/dbraw/zinc/85/11/32/568851132.db2.gz SQOKKZYOBIAUJW-UHFFFAOYSA-N 1 0 448.479 4.217 50 0 IIAARO COc1ccc(C(=O)N[C@H](OC[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)C(Cl)(Cl)Cl)cc1 ZINC000016041378 568868328 /nfs/dbraw/zinc/86/83/28/568868328.db2.gz ATPAPKBRPPCFQM-VDZJLULYSA-N 1 0 449.806 4.402 50 0 IIAARO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)c1ccc(=O)n(Cc2ccccc2Cl)c1 ZINC000013009837 568899914 /nfs/dbraw/zinc/89/99/14/568899914.db2.gz RUBGGYQCPATCCU-QHCPKHFHSA-N 1 0 435.955 4.117 50 0 IIAARO C[NH+]1CCN(CCOc2ccccc2NC(=O)CSc2ccc3ccccc3c2)CC1 ZINC000089382713 568921514 /nfs/dbraw/zinc/92/15/14/568921514.db2.gz BEEUIRDBADDCTD-UHFFFAOYSA-N 1 0 435.593 4.197 50 0 IIAARO O=C(NC[C@H]1CCCO1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000064666622 568942833 /nfs/dbraw/zinc/94/28/33/568942833.db2.gz SRKQWHHXEQFHCC-RUZDIDTESA-N 1 0 449.570 4.336 50 0 IIAARO CCC[NH+]1CCN(c2nn3c(nc(-c4ccc(N(C)C)cc4)c3NC(C)(C)C)s2)CC1 ZINC000064746087 568949466 /nfs/dbraw/zinc/94/94/66/568949466.db2.gz DXNMTUFNCJRFDY-UHFFFAOYSA-N 1 0 441.649 4.266 50 0 IIAARO COc1ccc(C[N@@H+](Cc2ccc(F)cc2)C[C@@H](O)COCc2ccco2)cc1OC ZINC000036095998 568951595 /nfs/dbraw/zinc/95/15/95/568951595.db2.gz RMRCHRUAQZHTSP-OAQYLSRUSA-N 1 0 429.488 4.016 50 0 IIAARO CCNC(=O)N[C@@H](CC)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(C)cc1 ZINC000006695780 568952546 /nfs/dbraw/zinc/95/25/46/568952546.db2.gz VKESGOSEXZWSNU-URXFXBBRSA-N 1 0 425.573 4.209 50 0 IIAARO Cc1ccc(C2=NO[C@@H](C[N@H+](Cc3cccc(Cl)c3)C[C@H](O)COC(C)C)C2)cc1 ZINC000036146054 568962255 /nfs/dbraw/zinc/96/22/55/568962255.db2.gz QVHFCVVXVMGGMB-XZOQPEGZSA-N 1 0 430.976 4.430 50 0 IIAARO Cc1ccc(-c2noc(CC[N@@H+](Cc3ccco3)C[C@H](O)COc3ccccc3C)n2)cc1 ZINC000036147605 568962548 /nfs/dbraw/zinc/96/25/48/568962548.db2.gz LHEMCXZNZLVSGG-QFIPXVFZSA-N 1 0 447.535 4.431 50 0 IIAARO Cc1nc2cc(C(=O)NCCC[N@@H+](C)C3CCCCC3)ccc2n(Cc2ccccc2)c1=O ZINC000064859446 568972457 /nfs/dbraw/zinc/97/24/57/568972457.db2.gz PFQICPHGYPEQDK-UHFFFAOYSA-N 1 0 446.595 4.138 50 0 IIAARO CCCC[N@H+](CC)CCNC(=O)[C@H](CC)n1nc(C)c2sc3ccccc3c2c1=O ZINC000006799368 568990173 /nfs/dbraw/zinc/99/01/73/568990173.db2.gz RZEVKFKWUUEZIU-SFHVURJKSA-N 1 0 428.602 4.109 50 0 IIAARO CCCC[N@H+](CC)CCNC(=O)[C@@H](CC)n1nc(C)c2sc3ccccc3c2c1=O ZINC000006799367 568990350 /nfs/dbraw/zinc/99/03/50/568990350.db2.gz RZEVKFKWUUEZIU-GOSISDBHSA-N 1 0 428.602 4.109 50 0 IIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@@H](O)CC ZINC000036309406 568995777 /nfs/dbraw/zinc/99/57/77/568995777.db2.gz NUBJGLANUMUIIK-UNMCSNQZSA-N 1 0 444.641 4.353 50 0 IIAARO Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2c(-c3ccccc3)noc2N2CCCC2)cc1 ZINC000036312430 568997661 /nfs/dbraw/zinc/99/76/61/568997661.db2.gz FIDMIHDGYAFWFK-UHFFFAOYSA-N 1 0 432.568 4.454 50 0 IIAARO CC[NH+]1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@H]2c2cc(C)ccc2C)CC1 ZINC000036344658 569080173 /nfs/dbraw/zinc/08/01/73/569080173.db2.gz FCMGJRNRFPOAQK-SANMLTNESA-N 1 0 432.612 4.235 50 0 IIAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccccc3Cl)C[C@@H]2c2cc(C)ccc2C)CC1 ZINC000036344543 569080247 /nfs/dbraw/zinc/08/02/47/569080247.db2.gz VKCAWUUEAQDDBX-XMMPIXPASA-N 1 0 439.003 4.272 50 0 IIAARO O=C(c1cccnc1N1CC[NH2+][C@@H](c2ccccc2)C1)N1CCC(Cc2ccccc2)CC1 ZINC000065255753 569123070 /nfs/dbraw/zinc/12/30/70/569123070.db2.gz DCHVPQWDDQIQDU-AREMUKBSSA-N 1 0 440.591 4.327 50 0 IIAARO O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCC[N@H+](Cc2ccccc2)CC1 ZINC000037136362 569140294 /nfs/dbraw/zinc/14/02/94/569140294.db2.gz GWLBTCSYFXHNMO-UHFFFAOYSA-N 1 0 425.479 4.287 50 0 IIAARO CN(C(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1C(F)(F)F)c1ccc(-c2ccccc2)nn1 ZINC000170617685 569146845 /nfs/dbraw/zinc/14/68/45/569146845.db2.gz HTXWGUPEFBIFNJ-UXHICEINSA-N 1 0 440.469 4.417 50 0 IIAARO C[C@H](NC(=O)Cc1ccc(F)cc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1 ZINC000016891186 569165769 /nfs/dbraw/zinc/16/57/69/569165769.db2.gz RXNBHGVAWGBWGV-UQBPGWFLSA-N 1 0 437.584 4.498 50 0 IIAARO C[C@@H]1CCC[N@H+](CCCCNC(=O)NCc2ccc(C(=O)N3CCCC[C@H]3C)cc2)C1 ZINC000252452609 569184297 /nfs/dbraw/zinc/18/42/97/569184297.db2.gz QYCFUCZZNWMFKY-NHCUHLMSSA-N 1 0 428.621 4.013 50 0 IIAARO Nc1c2c(nn1-c1ccc(F)cc1)nc(NCC[NH+]1CCCCC1)nc2-c1cccc(F)c1 ZINC000037375801 569185477 /nfs/dbraw/zinc/18/54/77/569185477.db2.gz PQZGNJFFUJMJEH-UHFFFAOYSA-N 1 0 449.509 4.241 50 0 IIAARO FC(F)(F)c1ccc(N2CC[NH+](C3CCN(Cc4nc5ccccc5o4)CC3)CC2)nc1 ZINC000252484210 569186474 /nfs/dbraw/zinc/18/64/74/569186474.db2.gz FRQWZELLNLOFHF-UHFFFAOYSA-N 1 0 445.489 4.028 50 0 IIAARO Cc1ccc(C(=O)N2CCc3ccccc3C2)c(C2CC[NH+](Cc3cccnc3)CC2)n1 ZINC000037554548 569200533 /nfs/dbraw/zinc/20/05/33/569200533.db2.gz WDOJGBBBQPHSGV-UHFFFAOYSA-N 1 0 426.564 4.363 50 0 IIAARO CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000002433909 569303354 /nfs/dbraw/zinc/30/33/54/569303354.db2.gz KUCKLKYNTWQNCA-HSZRJFAPSA-N 1 0 434.536 4.469 50 0 IIAARO CC[NH+](CC)CCn1c2sc3c(c2c(=O)n(CCc2ccccc2)c1=O)CCCCC3 ZINC000002438815 569303944 /nfs/dbraw/zinc/30/39/44/569303944.db2.gz YGSKPHLLEOVZKM-UHFFFAOYSA-N 1 0 439.625 4.078 50 0 IIAARO O=C(CNC(=O)c1sc2ccccc2c1Cl)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000013109445 569310236 /nfs/dbraw/zinc/31/02/36/569310236.db2.gz QCIIRXXHVZDUNV-UHFFFAOYSA-N 1 0 441.984 4.065 50 0 IIAARO CC[NH+](CC)CCN(C(=O)C[C@H]1OCCc2ccccc21)c1ccc(Br)cn1 ZINC000328600153 569318090 /nfs/dbraw/zinc/31/80/90/569318090.db2.gz WCBRJMAQKMMJRJ-HXUWFJFHSA-N 1 0 446.389 4.223 50 0 IIAARO COc1ccc(-c2cc(C(F)(F)F)nc(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1 ZINC000020113977 569334888 /nfs/dbraw/zinc/33/48/88/569334888.db2.gz XAMKGCPVDJFHGO-UHFFFAOYSA-N 1 0 428.458 4.493 50 0 IIAARO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCC([NH+]2CCCCC2)CC1 ZINC000020131672 569335450 /nfs/dbraw/zinc/33/54/50/569335450.db2.gz DUSUIIOVSQSFIW-UHFFFAOYSA-N 1 0 444.601 4.000 50 0 IIAARO CCCC1=Nc2cc(C(=O)NCCN3CC[NH+](CC)CC3)ccc2Sc2ccccc21 ZINC000020178860 569354680 /nfs/dbraw/zinc/35/46/80/569354680.db2.gz LEHBGPLCLFIUTK-UHFFFAOYSA-N 1 0 436.625 4.439 50 0 IIAARO CC(C)[N@@H+](Cc1ccc(NC(=O)NC[C@](C)(O)c2ccco2)cc1)C[C@@H]1CCCCO1 ZINC000095460786 569369793 /nfs/dbraw/zinc/36/97/93/569369793.db2.gz FLAHRBOCEODRJK-URXFXBBRSA-N 1 0 429.561 4.088 50 0 IIAARO COC(=O)c1cccc(CC(=O)N[C@@H](c2ccc(F)c(F)c2)C(C)(C)[NH+]2CCCC2)c1 ZINC000096011124 569379793 /nfs/dbraw/zinc/37/97/93/569379793.db2.gz QQJHAZOPBMCXPY-QFIPXVFZSA-N 1 0 430.495 4.026 50 0 IIAARO COc1ccc([C@@H](O)CC[NH+]2CCN(c3ccccc3SC(C)C)CC2)cc1OC ZINC000096026821 569380774 /nfs/dbraw/zinc/38/07/74/569380774.db2.gz QILJOKMXYKKLKG-NRFANRHFSA-N 1 0 430.614 4.450 50 0 IIAARO Cc1ccc(CN2c3ccc(C)cc3OC[C@H]2CC(=O)NCCC[NH+]2CCCCC2)cc1 ZINC000096323042 569395060 /nfs/dbraw/zinc/39/50/60/569395060.db2.gz VLISWMDTTHKFFC-XMMPIXPASA-N 1 0 435.612 4.453 50 0 IIAARO O=C(NCc1ccc(F)cc1)[C@@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000096457213 569400813 /nfs/dbraw/zinc/40/08/13/569400813.db2.gz FUUKPPZRNLTKLV-RSXGOPAZSA-N 1 0 447.529 4.144 50 0 IIAARO CCOc1cc(C(=O)N2CC[C@H]([N@@H+]3CCc4ccccc4C3)C2)cc(OCC)c1OCC ZINC000225686892 569407110 /nfs/dbraw/zinc/40/71/10/569407110.db2.gz WSHSGPRXLKBUIJ-QFIPXVFZSA-N 1 0 438.568 4.156 50 0 IIAARO CN(CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1cccc(F)c1 ZINC000057315372 569430989 /nfs/dbraw/zinc/43/09/89/569430989.db2.gz LQALZHDVISHOAA-UHFFFAOYSA-N 1 0 446.570 4.218 50 0 IIAARO Cc1cccc(C2N=NC(=S)N2CC(=O)NCc2ccc(C[NH+]3CCC(C)CC3)cc2)c1 ZINC000031201552 569454817 /nfs/dbraw/zinc/45/48/17/569454817.db2.gz SALXOPBKDDAUOC-UHFFFAOYSA-N 1 0 449.624 4.091 50 0 IIAARO COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CC[NH+](C)CC2)c1 ZINC000008717686 569471145 /nfs/dbraw/zinc/47/11/45/569471145.db2.gz LLPQMWAWLLWZCX-FQEVSTJZSA-N 1 0 442.357 4.423 50 0 IIAARO Cc1nc2scc(-c3ccccc3)c2c(NC2CC[NH+](CC(=O)N3CCCC3)CC2)n1 ZINC000040135243 569490609 /nfs/dbraw/zinc/49/06/09/569490609.db2.gz CDDJOMZXFAYWLO-UHFFFAOYSA-N 1 0 435.597 4.165 50 0 IIAARO COc1ccc(C(=O)N[C@H](OC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)C(Cl)(Cl)Cl)cc1 ZINC000009033507 569497160 /nfs/dbraw/zinc/49/71/60/569497160.db2.gz ATPAPKBRPPCFQM-KVSKMBFKSA-N 1 0 449.806 4.402 50 0 biogenic IIAARO COc1cccc([C@@H]2C[N@H+](Cc3cccn3C)C[C@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000245278997 569502093 /nfs/dbraw/zinc/50/20/93/569502093.db2.gz AATAXLOUXXIGDO-DHLKQENFSA-N 1 0 425.617 4.390 50 0 IIAARO C[N@H+](CCCNC(=O)c1ccc(C[S@@](=O)c2ccc(Cl)cc2)o1)Cc1ccccc1 ZINC000009115660 569502836 /nfs/dbraw/zinc/50/28/36/569502836.db2.gz KDHGRIXIIUIFLD-PMERELPUSA-N 1 0 444.984 4.493 50 0 IIAARO CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1 ZINC000245327418 569503682 /nfs/dbraw/zinc/50/36/82/569503682.db2.gz JDZXGQRHJNQYGL-NFBKMPQASA-N 1 0 442.625 4.126 50 0 IIAARO COc1cccc2c1OC1(CC[NH+](C(C)C)CC1)N1N=C(c3ccc4c(c3)OCO4)C[C@@H]21 ZINC000009122174 569504159 /nfs/dbraw/zinc/50/41/59/569504159.db2.gz CGXAHJCTSKQBPT-FQEVSTJZSA-N 1 0 435.524 4.168 50 0 IIAARO C[NH+](C)CCNC(=O)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1 ZINC000009151260 569507472 /nfs/dbraw/zinc/50/74/72/569507472.db2.gz FVCOGANZYXCXMK-UHFFFAOYSA-N 1 0 445.592 4.063 50 0 IIAARO COc1cc(NC(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CC[NH2+]CC2)cc(OC)c1 ZINC000009227205 569513342 /nfs/dbraw/zinc/51/33/42/569513342.db2.gz LUMZTLARBLDVFL-UHFFFAOYSA-N 1 0 434.540 4.226 50 0 IIAARO CC1CC[NH+](CCCn2c(=O)c3ccccc3nc2SCC(=O)c2ccccc2)CC1 ZINC000009472776 569539033 /nfs/dbraw/zinc/53/90/33/569539033.db2.gz JUDBKDMJOOLCQU-UHFFFAOYSA-N 1 0 435.593 4.494 50 0 IIAARO CCc1ccc([C@H](CNc2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)[NH+](C)C)cc1 ZINC000009586550 569549688 /nfs/dbraw/zinc/54/96/88/569549688.db2.gz QXVWGLRVLKAJNC-FQEVSTJZSA-N 1 0 436.947 4.039 50 0 IIAARO COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)c3nc4ccccc4s3)nc21 ZINC000009604175 569551863 /nfs/dbraw/zinc/55/18/63/569551863.db2.gz QHGGEYKOBMSCTJ-UHFFFAOYSA-N 1 0 442.566 4.132 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2cc(C3CC3)nn2-c2ccccc2)[NH+]2CCCC2)cc1 ZINC000009640813 569555488 /nfs/dbraw/zinc/55/54/88/569555488.db2.gz HTFTYUJXPOEPGS-RUZDIDTESA-N 1 0 430.552 4.325 50 0 IIAARO CCOc1ccc(-c2c[nH+]c(NCc3ccc(OC)c(OC)c3OC)n2CCOC)cc1 ZINC000009720967 569563318 /nfs/dbraw/zinc/56/33/18/569563318.db2.gz DZTALPBJADTYLP-UHFFFAOYSA-N 1 0 441.528 4.233 50 0 IIAARO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 ZINC000009762520 569566497 /nfs/dbraw/zinc/56/64/97/569566497.db2.gz BRQXJJUEGAISOI-QFIPXVFZSA-N 1 0 447.604 4.256 50 0 IIAARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2ccc(CSc3nc4cc[nH]cc-4n3)cc2)C1 ZINC000009847957 569571180 /nfs/dbraw/zinc/57/11/80/569571180.db2.gz ZNXMOTOWJZTJGQ-QZTJIDSGSA-N 1 0 437.613 4.348 50 0 IIAARO O=C(C1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1)N1CCN(Cc2ccccc2)CC1 ZINC000009849756 569571407 /nfs/dbraw/zinc/57/14/07/569571407.db2.gz HJOITYMAARDZDH-UHFFFAOYSA-N 1 0 445.529 4.262 50 0 IIAARO CCCC[NH+](CCCC)C[C@@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 ZINC000009968841 569575998 /nfs/dbraw/zinc/57/59/98/569575998.db2.gz YMJZGIKRPOSZBV-JOCHJYFZSA-N 1 0 448.629 4.154 50 0 IIAARO O=C(C[NH+]1CCC(c2c[nH]c3ccccc32)CC1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000010140718 569578129 /nfs/dbraw/zinc/57/81/29/569578129.db2.gz FAGCGBRCBXERBM-UHFFFAOYSA-N 1 0 434.931 4.220 50 0 IIAARO Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1cccc(F)c1)N(CCC[NH+](C)C)C3=O ZINC000010233079 569579382 /nfs/dbraw/zinc/57/93/82/569579382.db2.gz JNXYGZYOXBQTPE-HXUWFJFHSA-N 1 0 428.891 4.391 50 0 IIAARO COc1cc(C(=O)NC[C@H](c2cccc3ccccc32)[NH+]2CCCC2)cc(OC)c1OC ZINC000010330541 569581030 /nfs/dbraw/zinc/58/10/30/569581030.db2.gz LMIHTFDGDVSHSW-JOCHJYFZSA-N 1 0 434.536 4.433 50 0 IIAARO O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000009377091 132233847 /nfs/dbraw/zinc/23/38/47/132233847.db2.gz KXGNETQDDYBLBM-CMDGGOBGSA-N 1 0 441.560 4.358 50 0 IIAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)c1sc2ncccc2c1-n1cccc1 ZINC000008610834 132288455 /nfs/dbraw/zinc/28/84/55/132288455.db2.gz OILQRHXNILLLMF-UHFFFAOYSA-N 1 0 445.592 4.029 50 0 IIAARO COc1ccc(Br)cc1CN1CCC([NH+]2CCN(c3ccccc3)CC2)CC1 ZINC000008984041 132299447 /nfs/dbraw/zinc/29/94/47/132299447.db2.gz WQHBSEMUXWDFCB-UHFFFAOYSA-N 1 0 444.417 4.244 50 0 IIAARO Cc1noc2ncnc(N3CCC[C@@H](C(=O)Nc4ccc(C[NH+]5CCC(C)CC5)cc4)C3)c12 ZINC000009267804 132312116 /nfs/dbraw/zinc/31/21/16/132312116.db2.gz VYBQYLTVNOSHLD-HXUWFJFHSA-N 1 0 448.571 4.013 50 0 IIAARO C[C@@H]([NH2+]C[C@@H](c1cccs1)c1c[nH]c2ccccc21)C(=O)N1CC(=O)Nc2ccccc21 ZINC000009579413 132322148 /nfs/dbraw/zinc/32/21/48/132322148.db2.gz HVPMQMJDUJEFQU-VQIMIIECSA-N 1 0 444.560 4.325 50 0 IIAARO C/C=C(\C)C(=O)N1CCC([C@H](Cc2ccccc2F)[N@H+](C)Cc2cn(C)nc2C)CC1 ZINC000020783301 518480747 /nfs/dbraw/zinc/48/07/47/518480747.db2.gz OSFUDNORONTISZ-FRJMIPQNSA-N 1 0 426.580 4.116 50 0 IIAARO CC(C)Cc1cc(CN2CCC[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)[nH]n1 ZINC000020783431 519432697 /nfs/dbraw/zinc/43/26/97/519432697.db2.gz CEEOKCFMFMFOFF-HSZRJFAPSA-N 1 0 449.565 4.414 50 0 IIAARO CC(C)NC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000035907814 519714694 /nfs/dbraw/zinc/71/46/94/519714694.db2.gz LZQUGPRWUMASCB-IFMALSPDSA-N 1 0 431.502 4.093 50 0 IIAARO CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000013048995 519820037 /nfs/dbraw/zinc/82/00/37/519820037.db2.gz UNNCITIJUFOXEZ-RXVVDRJESA-N 1 0 448.394 4.139 50 0 IIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4cc(C)ccc4OC)c(C)c32)CC1 ZINC000020762712 519861246 /nfs/dbraw/zinc/86/12/46/519861246.db2.gz LTSWXOPICVKULK-UHFFFAOYSA-N 1 0 439.585 4.101 50 0 IIAARO CCOCCC[NH2+][C@@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 ZINC000015001017 519898443 /nfs/dbraw/zinc/89/84/43/519898443.db2.gz VATHRQNYNPCUEX-QGZVFWFLSA-N 1 0 446.016 4.228 50 0 IIAARO CC[N@H+](C)C[C@@H]1CCN(C(=O)c2ccccc2OCc2ccccc2Br)C1 ZINC000078935303 520246688 /nfs/dbraw/zinc/24/66/88/520246688.db2.gz LRQUOWMHXLUMSF-KRWDZBQOSA-N 1 0 431.374 4.442 50 0 IIAARO CC1(C)CC(NC(=O)COc2ccc(-c3cc4ccccc4oc3=O)cc2)CC(C)(C)[NH2+]1 ZINC000012409187 520286129 /nfs/dbraw/zinc/28/61/29/520286129.db2.gz FWOVBOXOQNLTLO-UHFFFAOYSA-N 1 0 434.536 4.264 50 0 IIAARO CCCOc1c(Cl)cc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)cc1OC ZINC000012554381 520295227 /nfs/dbraw/zinc/29/52/27/520295227.db2.gz QYOOMFSZQIFDMR-UHFFFAOYSA-N 1 0 431.964 4.450 50 0 IIAARO CC[NH+](CC)CCN(C(=O)c1ccc(C(=O)OC)cc1)c1nc2ccc(F)cc2s1 ZINC000012140839 520640023 /nfs/dbraw/zinc/64/00/23/520640023.db2.gz XVZQMURANUOGAP-UHFFFAOYSA-N 1 0 429.517 4.211 50 0 IIAARO CCOC(=O)N1CCC([N@@H+]2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)CC1 ZINC000012441565 520923846 /nfs/dbraw/zinc/92/38/46/520923846.db2.gz RDYLDIRXHHVNHD-SFHVURJKSA-N 1 0 435.996 4.069 50 0 IIAARO CC1CC[NH+]([C@H](CNC(=O)COCc2nc3ccccc3s2)c2cccs2)CC1 ZINC000022680923 521034682 /nfs/dbraw/zinc/03/46/82/521034682.db2.gz IIHPQICTAQPYCA-GOSISDBHSA-N 1 0 429.611 4.464 50 0 IIAARO CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCC[N@H+](Cc2cccn2-c2nccs2)C1 ZINC000012579580 521180084 /nfs/dbraw/zinc/18/00/84/521180084.db2.gz MAZPNMZUYFHQQM-XMMPIXPASA-N 1 0 439.581 4.330 50 0 IIAARO CCOC(=O)[C@H]1CCCN(c2nc3cc(OC)c(OC)cc3cc2C[NH2+]C2CCCC2)C1 ZINC000015000177 521305832 /nfs/dbraw/zinc/30/58/32/521305832.db2.gz OCUYOHPUDAKFKT-KRWDZBQOSA-N 1 0 441.572 4.064 50 0 IIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(F)c1)C(c1ccccc1)=N2 ZINC000035372730 521585127 /nfs/dbraw/zinc/58/51/27/521585127.db2.gz YFEMQNCULCGDRW-UHFFFAOYSA-N 1 0 442.535 4.350 50 0 IIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1 ZINC000020988234 521635960 /nfs/dbraw/zinc/63/59/60/521635960.db2.gz WFWLKRLQRPCPBC-HSZRJFAPSA-N 1 0 434.584 4.204 50 0 IIAARO CCN1CCN(c2c(C(=O)c3ccc(C)c(C)c3)c[nH+]c3cc(OC)c(OC)cc32)CC1 ZINC000021522522 521695738 /nfs/dbraw/zinc/69/57/38/521695738.db2.gz OTRYEMAHTJYAQR-UHFFFAOYSA-N 1 0 433.552 4.242 50 0 IIAARO COCCc1ncc(C[N@@H+]2CCC[C@@H](C(=O)Nc3cccc(-c4cccc(C)c4)c3)C2)cn1 ZINC000012441175 522035249 /nfs/dbraw/zinc/03/52/49/522035249.db2.gz WQHCFAGHENURJQ-XMMPIXPASA-N 1 0 444.579 4.492 50 0 IIAARO CC[C@@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CCC[N@@H+]1CCCC[C@@H]1CC ZINC000020644246 522172935 /nfs/dbraw/zinc/17/29/35/522172935.db2.gz BQFCIGRRUIVPIV-MOPGFXCFSA-N 1 0 444.645 4.058 50 0 IIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12 ZINC000020508781 523170395 /nfs/dbraw/zinc/17/03/95/523170395.db2.gz WXPHNGKOXRETEO-HXUWFJFHSA-N 1 0 447.579 4.384 50 0 IIAARO COc1ccc(-c2nc(C[N@@H+]3CCCC[C@@H]3CCN3CCCC3=O)c(C)o2)c(OC)c1 ZINC000012711370 523201229 /nfs/dbraw/zinc/20/12/29/523201229.db2.gz OBISNQFKJDUNJH-GOSISDBHSA-N 1 0 427.545 4.034 50 0 IIAARO CCc1c(C(=O)N2CC=C(c3ccccc3)CC2)c(=O)cc(C)n1C[C@@H]1CCC[N@H+]1CC ZINC000012455666 523683386 /nfs/dbraw/zinc/68/33/86/523683386.db2.gz DXABLIDNFTXERN-QHCPKHFHSA-N 1 0 433.596 4.133 50 0 IIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1Cl)C(c1ccccc1)=N2 ZINC000035372678 523787429 /nfs/dbraw/zinc/78/74/29/523787429.db2.gz BDWLNZAWEXQSNH-UHFFFAOYSA-N 1 0 426.973 4.335 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+]([C@@H](C)CC(C)(C)SC)CC2)c(Cl)c1 ZINC000012075154 523926066 /nfs/dbraw/zinc/92/60/66/523926066.db2.gz KHMHBTGYEXKXRJ-INIZCTEOSA-N 1 0 443.053 4.480 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+](Cc3ccc(SC)cc3)CC2)c(Cl)c1 ZINC000012301989 523926590 /nfs/dbraw/zinc/92/65/90/523926590.db2.gz XMZCADWMCFZWEB-UHFFFAOYSA-N 1 0 449.016 4.482 50 0 IIAARO COc1ccc(CC[N@H+](C)[C@@H]2CCCN(C(=O)Nc3ccc(F)cc3F)C2)cc1OC ZINC000012592736 523941090 /nfs/dbraw/zinc/94/10/90/523941090.db2.gz ZVRRYRZOZQDHDJ-GOSISDBHSA-N 1 0 433.499 4.153 50 0 IIAARO CCc1ccc([C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)[NH+](C)C)cc1 ZINC000012794422 524048819 /nfs/dbraw/zinc/04/88/19/524048819.db2.gz KWGSVYADIKJCAY-GOTSBHOMSA-N 1 0 449.620 4.071 50 0 IIAARO C[NH+](C)CCN(C(=O)COc1ccccc1)c1nc2ccc(Br)cc2s1 ZINC000012140809 524058692 /nfs/dbraw/zinc/05/86/92/524058692.db2.gz IAEMRQYBMYZXQY-UHFFFAOYSA-N 1 0 434.359 4.032 50 0 IIAARO C[C@H]1CCC[N@H+](CCCNC(=O)CC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)C1 ZINC000035399178 524087538 /nfs/dbraw/zinc/08/75/38/524087538.db2.gz QBYQZICXVWKAIH-SFHVURJKSA-N 1 0 435.012 4.212 50 0 IIAARO COc1cccc([C@@H](CNC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)[NH+](C)C)c1 ZINC000022683841 524096587 /nfs/dbraw/zinc/09/65/87/524096587.db2.gz NAKODHSKAXSKAP-JOCHJYFZSA-N 1 0 436.556 4.220 50 0 IIAARO Cc1cccc(-c2cnc(N3CCC(C(=O)NCCC[N@H+]4CCCC[C@H]4C)CC3)nc2)c1 ZINC000035455238 524109654 /nfs/dbraw/zinc/10/96/54/524109654.db2.gz MJVZBDQUZKFESO-OAQYLSRUSA-N 1 0 435.616 4.049 50 0 IIAARO C[C@H](CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(Cl)cc1)O2)[NH+]1CCCC1 ZINC000032983656 524191875 /nfs/dbraw/zinc/19/18/75/524191875.db2.gz PESFCXJZQUFUMN-CAUNFOBBSA-N 1 0 439.943 4.316 50 0 IIAARO Cc1cc(C)n(CC[NH2+]C2CCN(c3ccc(NC(=O)CCc4ccccc4)cc3)CC2)n1 ZINC000012243103 524528356 /nfs/dbraw/zinc/52/83/56/524528356.db2.gz RVTYTHATPNTGJN-UHFFFAOYSA-N 1 0 445.611 4.330 50 0 IIAARO COc1ccccc1N1CC[NH+](C[C@H](O)CO[C@@H](c2ccccc2)c2ccccc2C)CC1 ZINC000012537774 524557611 /nfs/dbraw/zinc/55/76/11/524557611.db2.gz YIMBZOACTGEHEX-CUBQBAPOSA-N 1 0 446.591 4.293 50 0 IIAARO COc1ccc(NC(C)=O)cc1NC(=O)C1C[NH+](C(c2ccccc2)c2ccccc2)C1 ZINC000020724158 524668083 /nfs/dbraw/zinc/66/80/83/524668083.db2.gz LDNNMZSKSGNBGD-UHFFFAOYSA-N 1 0 429.520 4.314 50 0 IIAARO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)N(C)[C@@H](C)c2ccncn2)c1 ZINC000012387430 524926278 /nfs/dbraw/zinc/92/62/78/524926278.db2.gz DITUPSMNFMXFRU-SFHVURJKSA-N 1 0 438.572 4.104 50 0 IIAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)C(C)(C)C)cc1C ZINC000035844018 524928225 /nfs/dbraw/zinc/92/82/25/524928225.db2.gz FYLCRYPUYAAHSU-BJESRGMDSA-N 1 0 428.532 4.434 50 0 IIAARO C[C@H](NC(=O)c1ccc(N2CCC([NH2+]CCc3ccccn3)CC2)cc1)c1ccccc1 ZINC000012243208 525215436 /nfs/dbraw/zinc/21/54/36/525215436.db2.gz ZAUIAVXLFZQHST-NRFANRHFSA-N 1 0 428.580 4.374 50 0 IIAARO COc1ccc([C@H](CNC(=O)Cc2csc(-c3ccc(F)cc3)n2)[NH+]2CCCC2)cc1 ZINC000012687885 525356611 /nfs/dbraw/zinc/35/66/11/525356611.db2.gz HXPJBNNZOGZNFL-QFIPXVFZSA-N 1 0 439.556 4.454 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc(-c3ccccc3)cc2)N2CC[NH+](C)CC2)cc1 ZINC000022794448 525358422 /nfs/dbraw/zinc/35/84/22/525358422.db2.gz MWJBAWBMUQFSLL-SANMLTNESA-N 1 0 429.564 4.081 50 0 IIAARO Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000012789195 525787866 /nfs/dbraw/zinc/78/78/66/525787866.db2.gz AMLFNAWPGHQWGU-NRFANRHFSA-N 1 0 435.597 4.260 50 0 IIAARO COc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C[N@H+](C)C3CCCCC3)CC2=O)c1 ZINC000036724270 526161398 /nfs/dbraw/zinc/16/13/98/526161398.db2.gz QRFYASHEHYQDFR-FQEVSTJZSA-N 1 0 435.568 4.451 50 0 IIAARO Cc1ccc2c(c1)[nH]c(C(=O)NCCN1CC[NH+](C)CC1)c2Sc1ccc(Cl)cc1 ZINC000020466748 526215069 /nfs/dbraw/zinc/21/50/69/526215069.db2.gz DAKMZJZAZWRRLT-UHFFFAOYSA-N 1 0 443.016 4.258 50 0 IIAARO O=C(NCC[NH+]1CCCC1)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)S2 ZINC000020735152 526305772 /nfs/dbraw/zinc/30/57/72/526305772.db2.gz OEQUVNOKRBDVHU-XSFVSMFZSA-N 1 0 427.957 4.251 50 0 IIAARO O=C(CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCc1ccc2nsnc2c1 ZINC000020601065 526496322 /nfs/dbraw/zinc/49/63/22/526496322.db2.gz KIGKFIBOKCBLJG-XMMPIXPASA-N 1 0 444.560 4.334 50 0 IIAARO O=C(c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1)N(CC1CC1)C[C@@H]1CCCO1 ZINC000012449256 526708273 /nfs/dbraw/zinc/70/82/73/526708273.db2.gz WQUCKELVKBYSBF-SANMLTNESA-N 1 0 449.595 4.156 50 0 IIAARO O=C(NCc1ccccc1)C1CC[NH+](Cn2c3ccccc3nc2SC(F)F)CC1 ZINC000012525414 526732212 /nfs/dbraw/zinc/73/22/12/526732212.db2.gz OHBJNXBIYVXFPK-UHFFFAOYSA-N 1 0 430.524 4.337 50 0 IIAARO O=C(Cc1ccc(N2CCC([NH2+]Cc3ccc4ncccc4c3)CC2)cc1)N1CCCC1 ZINC000012135248 527235521 /nfs/dbraw/zinc/23/55/21/527235521.db2.gz ANEREQHAACXUBA-UHFFFAOYSA-N 1 0 428.580 4.158 50 0 IIAARO Cc1ncc(C[NH+]2CCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)cn1 ZINC000012306529 527253169 /nfs/dbraw/zinc/25/31/69/527253169.db2.gz OGCYLOZMBGLAJB-UHFFFAOYSA-N 1 0 426.524 4.179 50 0 IIAARO O=C(Cc1ccccc1)N(C[C@@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012706115 527276372 /nfs/dbraw/zinc/27/63/72/527276372.db2.gz DPGWGYWARLNAFB-MHZLTWQESA-N 1 0 432.608 4.116 50 0 IIAARO OCC[C@H]1CN(Cc2nc(-c3ccc(F)cc3)cs2)CC[N@@H+]1CCc1ccccc1 ZINC000020778390 527573073 /nfs/dbraw/zinc/57/30/73/527573073.db2.gz HDLXGJPWWXCULE-QFIPXVFZSA-N 1 0 425.573 4.061 50 0 IIAARO COc1ccccc1C(=O)Nc1ccc(N2CCC[N@H+](Cc3ccc(F)cc3)CC2)nc1 ZINC000034681825 555815228 /nfs/dbraw/zinc/81/52/28/555815228.db2.gz QJPQUVGLYXPTSW-UHFFFAOYSA-N 1 0 434.515 4.194 50 0 IIAARO Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)OCO3)C2CC[NH+](CC(C)C)CC2)cc1 ZINC000034683837 555819508 /nfs/dbraw/zinc/81/95/08/555819508.db2.gz PNVRYBOJHZGUGO-UHFFFAOYSA-N 1 0 430.570 4.039 50 0 IIAARO CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C(C)C)CC2)c1CN(CC(C)C)C(C)=O ZINC000034835309 555913882 /nfs/dbraw/zinc/91/38/82/555913882.db2.gz VWYAUCGRJMDPGU-UHFFFAOYSA-N 1 0 443.611 4.109 50 0 IIAARO C[C@H]1C[C@@H](N2CCN(Cc3ccc(Br)cn3)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000097377127 556132258 /nfs/dbraw/zinc/13/22/58/556132258.db2.gz RZZYJTLEPWZAAW-CVDCTZTESA-N 1 0 443.433 4.015 50 0 IIAARO Cc1ccc([C@@H]2[NH+]=C(N3CCC(Cc4ccccc4)CC3)Nc3nc(C)cc(=O)n32)cc1 ZINC000009287499 556272149 /nfs/dbraw/zinc/27/21/49/556272149.db2.gz QOADTGNUCNDQGG-XMMPIXPASA-N 1 0 427.552 4.143 50 0 IIAARO CCOc1cc(C[NH2+]CCc2ccc(F)cc2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729630 556294480 /nfs/dbraw/zinc/29/44/80/556294480.db2.gz LPQWBJDNAIMXPR-UHFFFAOYSA-N 1 0 433.487 4.325 50 0 IIAARO C[C@@]1(C[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21 ZINC000013813280 556313480 /nfs/dbraw/zinc/31/34/80/556313480.db2.gz HTGCJAAPDHZCHL-SANMLTNESA-N 1 0 428.536 4.203 50 0 in-man IIAARO O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000010113918 556326646 /nfs/dbraw/zinc/32/66/46/556326646.db2.gz FDCFWUFRCKPAIN-UHFFFAOYSA-N 1 0 428.536 4.250 50 0 IIAARO Cn1nnnc1SCC[NH2+]Cc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000013942033 556338913 /nfs/dbraw/zinc/33/89/13/556338913.db2.gz PIORPCARZZMCQI-UHFFFAOYSA-N 1 0 439.972 4.478 50 0 IIAARO CCOc1ccc(C[NH+]2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)cc1 ZINC000011816563 556359173 /nfs/dbraw/zinc/35/91/73/556359173.db2.gz FZHOTNKZLXDMNJ-RUZDIDTESA-N 1 0 448.567 4.445 50 0 IIAARO CCc1c(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)cc(C)n1C[C@H]1CCC[N@H+]1CC ZINC000011869828 556368485 /nfs/dbraw/zinc/36/84/85/556368485.db2.gz LYXZHQZLVYVMHV-LJQANCHMSA-N 1 0 449.517 4.152 50 0 IIAARO C[C@H]1C[N@H+](CCC(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)Cc2ccccc2O1 ZINC000011880540 556372472 /nfs/dbraw/zinc/37/24/72/556372472.db2.gz GGZLIRQXXJGBPR-SFHVURJKSA-N 1 0 428.960 4.383 50 0 IIAARO COc1ccc([C@H](CNC(=O)CSc2ccc(Br)cc2C)[NH+](C)C)cc1 ZINC000014125108 556373121 /nfs/dbraw/zinc/37/31/21/556373121.db2.gz VNYBYTRPMFJPNX-SFHVURJKSA-N 1 0 437.403 4.277 50 0 IIAARO COc1cccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCC[N@H+]24)c1OC ZINC000012028686 556388177 /nfs/dbraw/zinc/38/81/77/556388177.db2.gz XTRQHCPBISGDOV-REIDKSKDSA-N 1 0 426.944 4.295 50 0 IIAARO CCOC(=O)C1(Cc2cccc(OC)c2)CC[NH+](Cc2cc(OC)ccc2OC)CC1 ZINC000012075951 556397547 /nfs/dbraw/zinc/39/75/47/556397547.db2.gz OJXKQCJWSXNCLH-UHFFFAOYSA-N 1 0 427.541 4.100 50 0 IIAARO O=C1CC[N@H+](Cc2cn(-c3ccccc3)nc2-c2ccccc2)CCN1Cc1ccncc1 ZINC000012079774 556398673 /nfs/dbraw/zinc/39/86/73/556398673.db2.gz XHUUEEKXSOZTRH-UHFFFAOYSA-N 1 0 437.547 4.169 50 0 IIAARO Cc1ccc(-c2noc(-c3ccc(OCC(=O)NCC[N@H+]4CCCC[C@H]4C)cc3)n2)cc1 ZINC000032579067 556406065 /nfs/dbraw/zinc/40/60/65/556406065.db2.gz BQBQBQKODWWKSS-LJQANCHMSA-N 1 0 434.540 4.081 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)[NH+](C)C)cc1 ZINC000032622351 556409640 /nfs/dbraw/zinc/40/96/40/556409640.db2.gz KWPYQJURNMSSHV-IBGZPJMESA-N 1 0 444.329 4.145 50 0 IIAARO CCCC[NH+](CCCC)C[C@H](O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 ZINC000004365931 556411763 /nfs/dbraw/zinc/41/17/63/556411763.db2.gz SMLSXVDIWLRDJW-QHCPKHFHSA-N 1 0 432.630 4.453 50 0 IIAARO CC[C@@H](C)C[NH+]1CCC2(CC1)C(=O)N(Cc1cccc(OC)c1)C(=O)N2CCC(C)C ZINC000014536625 556423739 /nfs/dbraw/zinc/42/37/39/556423739.db2.gz OYPRTBGIGBOWOF-HXUWFJFHSA-N 1 0 429.605 4.386 50 0 IIAARO CCC(CC)C[NH+]1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CCc1ccccc1 ZINC000014538142 556424400 /nfs/dbraw/zinc/42/44/00/556424400.db2.gz OSPXAJTYCRTTOP-UHFFFAOYSA-N 1 0 448.611 4.359 50 0 IIAARO CCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+]([C@@H](C)CSC)CC2 ZINC000014539354 556424958 /nfs/dbraw/zinc/42/49/58/556424958.db2.gz ILGMYYFKWIWCDQ-SFHVURJKSA-N 1 0 425.598 4.210 50 0 IIAARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2ccc(C3SCCS3)cc2)cc1 ZINC000014739121 556438157 /nfs/dbraw/zinc/43/81/57/556438157.db2.gz ZLVXLDQREVROBB-UHFFFAOYSA-N 1 0 443.638 4.489 50 0 IIAARO Cc1cc(C)c(C[N@H+]2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1C ZINC000014878634 556452391 /nfs/dbraw/zinc/45/23/91/556452391.db2.gz BAGKDXNTTQDNSI-QFIPXVFZSA-N 1 0 445.611 4.072 50 0 IIAARO CCOC(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)CC1 ZINC000014954313 556461517 /nfs/dbraw/zinc/46/15/17/556461517.db2.gz FNTBBUVXBBQAOG-LJQANCHMSA-N 1 0 425.529 4.218 50 0 IIAARO COc1ccc(CC[NH2+][C@H]2CCCN(c3nc(C)c4ccc(C)cc4n3)CC2)cc1OC ZINC000014977478 556469631 /nfs/dbraw/zinc/46/96/31/556469631.db2.gz UFVQQKYQEDXPAM-NRFANRHFSA-N 1 0 434.584 4.455 50 0 IIAARO COc1cccc(-n2cc(C[N@H+](C)[C@@H]3CCC(=O)N(Cc4ccccc4F)CC3)cn2)c1 ZINC000014984174 556472003 /nfs/dbraw/zinc/47/20/03/556472003.db2.gz RYKSTHSMGNFSGS-OAQYLSRUSA-N 1 0 436.531 4.033 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc(-c3cccc(C)c3)[nH]c2=O)[NH+]2CCCCC2)cc1 ZINC000072283541 556474377 /nfs/dbraw/zinc/47/43/77/556474377.db2.gz YQXGVISXUIQIJT-RUZDIDTESA-N 1 0 445.563 4.316 50 0 IIAARO COc1ccc2cc(CN(C)C(=O)C[NH+]3CCC([C@@H](O)c4ccccc4)CC3)ccc2c1 ZINC000029478377 556476225 /nfs/dbraw/zinc/47/62/25/556476225.db2.gz WJORFSWCTKRJTQ-MHZLTWQESA-N 1 0 432.564 4.252 50 0 IIAARO CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000029787177 556482493 /nfs/dbraw/zinc/48/24/93/556482493.db2.gz BBBWWLKVJYUEMC-FQEVSTJZSA-N 1 0 447.689 4.261 50 0 IIAARO COc1ccc(CC[N@H+](C)[C@H]2CCCN(C(=O)CCCc3cccs3)C2)cc1OC ZINC000015066091 556492708 /nfs/dbraw/zinc/49/27/08/556492708.db2.gz PQFMTKQMIXDXBO-FQEVSTJZSA-N 1 0 430.614 4.254 50 0 IIAARO Cc1ccc(/C=C2/C(=O)N3c4ccccc4[C@@]45CC[N@H+]6CC7=CCO[C@@H]2[C@@H]([C@H]34)[C@H]7C[C@H]65)cc1 ZINC000030836011 556507446 /nfs/dbraw/zinc/50/74/46/556507446.db2.gz GFIRKZRNWVSINQ-BEAYLOHESA-N 1 0 436.555 4.094 50 0 biogenic IIAARO O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1cccc(OCc2cn3ccccc3n2)c1 ZINC000032899701 556531037 /nfs/dbraw/zinc/53/10/37/556531037.db2.gz KOROEOKTXCTVOL-RUZDIDTESA-N 1 0 440.547 4.480 50 0 IIAARO COc1ccccc1[C@H](CNC(=O)c1ccc(Cl)cc1N1CCCC1=O)[NH+]1CCCC1 ZINC000032902424 556536212 /nfs/dbraw/zinc/53/62/12/556536212.db2.gz WQDNEHHASUEPEX-NRFANRHFSA-N 1 0 441.959 4.042 50 0 IIAARO C[N@H+](CC(=O)N[C@@H](c1nccs1)c1ccccc1)C1CCN(c2ccc(F)cc2)CC1 ZINC000072305179 556550243 /nfs/dbraw/zinc/55/02/43/556550243.db2.gz YDMYYTCXQLLBAC-HSZRJFAPSA-N 1 0 438.572 4.089 50 0 IIAARO COc1ccc(C[N@@H+]2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1OC ZINC000015890206 556561649 /nfs/dbraw/zinc/56/16/49/556561649.db2.gz UEYITJHDTAPIIQ-DEOSSOPVSA-N 1 0 436.596 4.397 50 0 IIAARO O=C(c1ccc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc1)N1CCCC1 ZINC000032908971 556566330 /nfs/dbraw/zinc/56/63/30/556566330.db2.gz XQYQLMLEWXTKSD-UHFFFAOYSA-N 1 0 426.564 4.229 50 0 IIAARO C[C@@H]1C[N@H+](C2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)C[C@H](C)O1 ZINC000015962416 556569748 /nfs/dbraw/zinc/56/97/48/556569748.db2.gz TVKCFCZANTZCSU-OYRHEFFESA-N 1 0 446.595 4.323 50 0 IIAARO COc1ccc(Br)cc1C[N@H+](C)C[C@@H](O)CO[C@@H]1CCCc2ccccc21 ZINC000016044066 556578619 /nfs/dbraw/zinc/57/86/19/556578619.db2.gz UTYSQDNUTFAYOB-DENIHFKCSA-N 1 0 434.374 4.345 50 0 IIAARO C[C@@H](C(=O)Nc1cccc(Br)c1)[N@@H+]1CCC[C@H](C(=O)Nc2ccccc2)C1 ZINC000034867718 556584670 /nfs/dbraw/zinc/58/46/70/556584670.db2.gz KELYDPDZFFHFEC-HOTGVXAUSA-N 1 0 430.346 4.127 50 0 IIAARO CCN(CC)c1onc(-c2ccccc2)c1CN(CC[NH+](C)C)C(=O)Cc1ccccc1 ZINC000036249518 556595585 /nfs/dbraw/zinc/59/55/85/556595585.db2.gz QIDKXGZSAGURCK-UHFFFAOYSA-N 1 0 434.584 4.321 50 0 IIAARO C[NH+](C)CCNC(=O)Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000037555863 556644695 /nfs/dbraw/zinc/64/46/95/556644695.db2.gz TWFCJKNGHPJUGR-UHFFFAOYSA-N 1 0 449.982 4.407 50 0 IIAARO O=C1C[C@H]([NH2+]CCc2c[nH]c3ccccc23)C(=O)N1c1ccc(Oc2ccccc2)cc1 ZINC000018223081 556687612 /nfs/dbraw/zinc/68/76/12/556687612.db2.gz PHXANQWWTGSHOR-DEOSSOPVSA-N 1 0 425.488 4.424 50 0 IIAARO COc1ccc(-c2nn(-c3ccccc3F)cc2C[N@@H+]2CCC[C@@H](c3nncn3C)C2)cc1 ZINC000019227014 556716920 /nfs/dbraw/zinc/71/69/20/556716920.db2.gz MXNKUQZYWCAANX-LJQANCHMSA-N 1 0 446.530 4.195 50 0 IIAARO Cc1cc(C)c(C(=O)N2CCC[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)[nH]1 ZINC000055254021 556738971 /nfs/dbraw/zinc/73/89/71/556738971.db2.gz SUPRIRAIXCXYRE-HXUWFJFHSA-N 1 0 434.506 4.077 50 0 IIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2 ZINC000055556849 556742217 /nfs/dbraw/zinc/74/22/17/556742217.db2.gz MGTUPTFLGWXGPD-UHFFFAOYSA-N 1 0 429.520 4.032 50 0 IIAARO CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CC[NH+](C)CC1)c1ccccc1S2 ZINC000019363126 556745731 /nfs/dbraw/zinc/74/57/31/556745731.db2.gz ONORYECFZPCHNK-UHFFFAOYSA-N 1 0 440.569 4.022 50 0 IIAARO Cc1nn(Cc2ccccc2)c(Cl)c1CN1CCC(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000060368402 556748813 /nfs/dbraw/zinc/74/88/13/556748813.db2.gz UBEBWXBGIMCBDR-KDURUIRLSA-N 1 0 431.024 4.214 50 0 IIAARO CC[NH+](CC)CCN(Cc1cccs1)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2 ZINC000058014117 556753429 /nfs/dbraw/zinc/75/34/29/556753429.db2.gz IEERVJUFQKMFIX-UHFFFAOYSA-N 1 0 436.965 4.108 50 0 IIAARO C[C@H](CNC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)[NH+]1CCC(C)CC1 ZINC000058024034 556754807 /nfs/dbraw/zinc/75/48/07/556754807.db2.gz HVOUTZYDDZITHV-AUSIDOKSSA-N 1 0 442.003 4.438 50 0 IIAARO Cc1ccc([C@H](CNC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)[NH+](C)C)cc1 ZINC000060156001 556806885 /nfs/dbraw/zinc/80/68/85/556806885.db2.gz JLUVLYPUSBXQCS-DQEYMECFSA-N 1 0 429.564 4.275 50 0 IIAARO CC[C@@H](C)[N@H+](CCNC(=O)C1CCN(c2nc3ccccc3[nH]2)CC1)Cc1cccs1 ZINC000033071075 556851466 /nfs/dbraw/zinc/85/14/66/556851466.db2.gz HUMQFLCFRVQWKL-GOSISDBHSA-N 1 0 439.629 4.258 50 0 IIAARO CC(C)(C)c1cc(C[NH+]2CCC(C(=O)NC[C@H]3CCCO3)CC2)cc(C(C)(C)C)c1O ZINC000004681959 556878842 /nfs/dbraw/zinc/87/88/42/556878842.db2.gz TYAPLKVGASADIS-HXUWFJFHSA-N 1 0 430.633 4.494 50 0 IIAARO Cc1nc(-c2cc(S(=O)(=O)NCCC[NH+]3CCCCCC3)c(C)s2)sc1C ZINC000033169499 556884719 /nfs/dbraw/zinc/88/47/19/556884719.db2.gz JYJOROZDBBGJBX-UHFFFAOYSA-N 1 0 427.661 4.341 50 0 IIAARO CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]Cc1ccccc1F)C3 ZINC000019800032 556917298 /nfs/dbraw/zinc/91/72/98/556917298.db2.gz MZKSIVSAMDNBMT-KRWDZBQOSA-N 1 0 429.561 4.059 50 0 IIAARO CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1ccccc1F)C3 ZINC000019800033 556917310 /nfs/dbraw/zinc/91/73/10/556917310.db2.gz MZKSIVSAMDNBMT-QGZVFWFLSA-N 1 0 429.561 4.059 50 0 IIAARO O=C(c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000019811704 556919155 /nfs/dbraw/zinc/91/91/55/556919155.db2.gz OWOAYLYUJWRNBK-UHFFFAOYSA-N 1 0 425.576 4.203 50 0 IIAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1 ZINC000019834837 556927738 /nfs/dbraw/zinc/92/77/38/556927738.db2.gz AOBGTIZKLWMBBF-UHFFFAOYSA-N 1 0 444.579 4.205 50 0 IIAARO COc1ccc(-c2nn3c(nc(C)cc3N3CC[NH+](C4CCCCC4)CC3)c2C)cc1OC ZINC000023118838 557006699 /nfs/dbraw/zinc/00/66/99/557006699.db2.gz VEQWOYUJWDTDLD-UHFFFAOYSA-N 1 0 449.599 4.485 50 0 IIAARO Cc1nc(-c2ccccc2Cl)sc1C(=O)NCC1(N2CC[NH+](C)CC2)CCCCC1 ZINC000020426540 557015536 /nfs/dbraw/zinc/01/55/36/557015536.db2.gz LTJNQJGJLKDWOZ-UHFFFAOYSA-N 1 0 447.048 4.452 50 0 IIAARO COc1ccc(CN2CC[NH+](CCCCOc3ccc(Cl)cc3)CC2)c(OC)c1OC ZINC000022921267 557047294 /nfs/dbraw/zinc/04/72/94/557047294.db2.gz GRRZJWOHVXGXDO-UHFFFAOYSA-N 1 0 448.991 4.343 50 0 IIAARO COc1ccc([C@H]2CCCCC[N@@H+]2CC(=O)Nc2ccc(CN3CCOCC3)cc2)cc1 ZINC000023055440 557060850 /nfs/dbraw/zinc/06/08/50/557060850.db2.gz RWJHZONSCHATCA-RUZDIDTESA-N 1 0 437.584 4.083 50 0 IIAARO CCOC(=O)[C@H]1CCCN(C(=O)C2CC[NH+](Cc3ccc(-c4ccccc4)cc3)CC2)C1 ZINC000023157261 557070234 /nfs/dbraw/zinc/07/02/34/557070234.db2.gz GSXINCIKIAVPPE-VWLOTQADSA-N 1 0 434.580 4.367 50 0 IIAARO COc1ccc(CC[N@@H+]2CCC[C@@H](CN(C)Cc3sc(N(C)C)nc3Cl)C2)cc1 ZINC000023339803 557085645 /nfs/dbraw/zinc/08/56/45/557085645.db2.gz KCGOWRRVLRKRQM-SFHVURJKSA-N 1 0 437.053 4.258 50 0 IIAARO CCOC(=O)N1CCC([NH2+][C@H]2c3ccccc3C(=O)N2[C@H]2CCCc3ccccc32)CC1 ZINC000023343402 557086356 /nfs/dbraw/zinc/08/63/56/557086356.db2.gz NZUJISDYZJEZAV-BJKOFHAPSA-N 1 0 433.552 4.429 50 0 IIAARO CC[N@@H+]1CCc2ncnc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c2C1 ZINC000049401003 557097067 /nfs/dbraw/zinc/09/70/67/557097067.db2.gz ZESFLGZZXUQMNZ-UHFFFAOYSA-N 1 0 430.883 4.258 50 0 IIAARO C[C@@H]([NH2+]CC(=O)NCCC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000049580915 557115910 /nfs/dbraw/zinc/11/59/10/557115910.db2.gz ZIZYJPLYVMKBJL-HXUWFJFHSA-N 1 0 430.548 4.447 50 0 IIAARO COc1cc(C[NH2+]CCc2ccccn2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000025259920 557201498 /nfs/dbraw/zinc/20/14/98/557201498.db2.gz YUPOFAZLJZUWMW-UHFFFAOYSA-N 1 0 443.906 4.233 50 0 IIAARO C[NH+](C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(Br)cc1 ZINC000011614249 557210346 /nfs/dbraw/zinc/21/03/46/557210346.db2.gz KIGBPDKVCVZRSZ-IBGZPJMESA-N 1 0 441.325 4.052 50 0 IIAARO CCSCCNC(=O)c1cc(N2CC[NH+](Cc3ccccc3)CC2)nc2ccccc21 ZINC000023324119 557297739 /nfs/dbraw/zinc/29/77/39/557297739.db2.gz ARFGTYWXXKVSRK-UHFFFAOYSA-N 1 0 434.609 4.040 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccsc1 ZINC000031988745 557299391 /nfs/dbraw/zinc/29/93/91/557299391.db2.gz SPWRVUNQAINIGG-OAQYLSRUSA-N 1 0 448.032 4.453 50 0 IIAARO Cn1ccnc1[C@@H]1CCCCN1C(=O)CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1 ZINC000104432678 557326794 /nfs/dbraw/zinc/32/67/94/557326794.db2.gz YODDBIWSIATSSP-UKILVPOCSA-N 1 0 444.579 4.500 50 0 IIAARO COc1ccc2c(c1)CCc1c-2n[nH]c1-c1ccc(C(=O)N2CC[NH+](CC(C)C)CC2)cc1 ZINC000023336862 557349142 /nfs/dbraw/zinc/34/91/42/557349142.db2.gz OMEJDBLMIZVJBJ-UHFFFAOYSA-N 1 0 444.579 4.265 50 0 IIAARO O=C(COc1coc(C[NH+]2CCCCCC2)cc1=O)Nc1ccc(Cl)cc1Cl ZINC000072405226 557397041 /nfs/dbraw/zinc/39/70/41/557397041.db2.gz KKHAYBNZQBHAFN-UHFFFAOYSA-N 1 0 425.312 4.340 50 0 IIAARO c1ccc(C[NH+]2CCN(c3nnc(-c4ccccc4)n3CCOc3ccccc3)CC2)cc1 ZINC000408524865 557413898 /nfs/dbraw/zinc/41/38/98/557413898.db2.gz UJBLWRKKCUQUHR-UHFFFAOYSA-N 1 0 439.563 4.346 50 0 IIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C)n1nc(C)c2sc3ccccc3c2c1=O ZINC000103708796 557440870 /nfs/dbraw/zinc/44/08/70/557440870.db2.gz YVKDZHZNDVCQAL-ZWKOTPCHSA-N 1 0 440.613 4.251 50 0 IIAARO O=C(NCCc1ccccc1)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000104915053 557464758 /nfs/dbraw/zinc/46/47/58/557464758.db2.gz SMPKGLFKYJDAAJ-VPUSJEBWSA-N 1 0 443.566 4.048 50 0 IIAARO COCCN(C[C@H]1C[N@H+](Cc2cccc(C)c2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000105018886 557473087 /nfs/dbraw/zinc/47/30/87/557473087.db2.gz WYISCOCJHXSOHA-ILBGXUMGSA-N 1 0 426.576 4.481 50 0 IIAARO CC(=O)N1CC[C@@H]([NH2+]Cc2ccc(NC(=O)c3cccnc3)cc2)c2ccc(F)cc2C1 ZINC000225614975 557752418 /nfs/dbraw/zinc/75/24/18/557752418.db2.gz CXEYQOHESQQHAV-XMMPIXPASA-N 1 0 432.499 4.056 50 0 IIAARO Cc1ccc(/C=C2/C(=O)N3c4ccccc4[C@@]45CC[N@H+]6CC7=CCO[C@@H]2[C@@H]([C@@H]34)[C@H]7C[C@H]65)cc1 ZINC000245226051 557849545 /nfs/dbraw/zinc/84/95/45/557849545.db2.gz GFIRKZRNWVSINQ-VDSQZRBCSA-N 1 0 436.555 4.094 50 0 IIAARO CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CC[N@@H+]1CCC[C@@H](C)C1 ZINC000002262298 562926628 /nfs/dbraw/zinc/92/66/28/562926628.db2.gz UIRMQYLIOLIYRX-CYBMUJFWSA-N 1 0 436.350 4.168 50 0 IIAARO COc1ccc(-c2nc(C[NH+]3CCC(C(=O)NCc4ccccc4)CC3)c(C)o2)cc1OC ZINC000008597355 562953997 /nfs/dbraw/zinc/95/39/97/562953997.db2.gz XMSALHBUSLAOKZ-UHFFFAOYSA-N 1 0 449.551 4.196 50 0 IIAARO CC[C@@H](C(=O)NCCC[NH+]1CCCCCC1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000009289331 562969033 /nfs/dbraw/zinc/96/90/33/562969033.db2.gz FCFIDGAJRPMDQP-IBGZPJMESA-N 1 0 440.613 4.253 50 0 IIAARO O[C@@H](COCc1ccccc1)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104982844 568623112 /nfs/dbraw/zinc/62/31/12/568623112.db2.gz GSEQSROAANZUGX-CLJLJLNGSA-N 1 0 448.538 4.399 50 0 IIAARO O[C@H](COc1ccc2c(c1)CCC2)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000001153402 568663287 /nfs/dbraw/zinc/66/32/87/568663287.db2.gz ZPOCRGWTEAMRMZ-MHZLTWQESA-N 1 0 442.603 4.322 50 0 IIAARO COc1ccc(CNc2nc(C)c(-c3ccn(C[C@@H]4CCC[N@H+](C)C4)n3)s2)cc1OC ZINC000299786624 568757506 /nfs/dbraw/zinc/75/75/06/568757506.db2.gz WYGJDWSWRHBRPG-GOSISDBHSA-N 1 0 441.601 4.286 50 0 IIAARO CC(C)C[NH+](CCNC(=O)C1CCN(c2nc3ccccc3n3cccc23)CC1)CC(C)C ZINC000015676923 568804383 /nfs/dbraw/zinc/80/43/83/568804383.db2.gz KGXWSSMLNHHEBT-UHFFFAOYSA-N 1 0 449.643 4.434 50 0 IIAARO O=C(NCC1CC[NH+](Cc2ccc(F)cc2)CC1)c1noc2c1CCc1sccc1-2 ZINC000015733307 568815645 /nfs/dbraw/zinc/81/56/45/568815645.db2.gz BMLVDJSLHUDJCR-UHFFFAOYSA-N 1 0 425.529 4.283 50 0 IIAARO C[N@@H+]1CCC[C@H](COC(=O)c2ccc(CNC(N)=O)cc2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000240333494 568911915 /nfs/dbraw/zinc/91/19/15/568911915.db2.gz FDPGNVYSDLXEBN-UYAOXDASSA-N 1 0 449.473 4.114 50 0 IIAARO Cc1ccc(N2C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)[N@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)cc1C ZINC000245309747 568914396 /nfs/dbraw/zinc/91/43/96/568914396.db2.gz FYLCRYPUYAAHSU-GSPCLOLRSA-N 1 0 428.532 4.434 50 0 IIAARO CN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2CCCCCC2)[C@H]1c1cccs1 ZINC000006725285 568964512 /nfs/dbraw/zinc/96/45/12/568964512.db2.gz RUVHVXDLPJDDCY-FCHUYYIVSA-N 1 0 425.598 4.041 50 0 IIAARO Cc1ccc(NC(=O)N2CCC(CC(=O)NCC[C@@H](C)[NH+]3CCCCCC3)CC2)cc1 ZINC000064847207 568972226 /nfs/dbraw/zinc/97/22/26/568972226.db2.gz ZHPPKEYREZCVIR-OAQYLSRUSA-N 1 0 428.621 4.400 50 0 IIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@@H](O)COC ZINC000036304573 568994749 /nfs/dbraw/zinc/99/47/49/568994749.db2.gz OPECBSGEDFWDRE-OAQYLSRUSA-N 1 0 439.556 4.201 50 0 IIAARO CCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@@H](O)COC ZINC000036305928 568995361 /nfs/dbraw/zinc/99/53/61/568995361.db2.gz CDZBERIAPSHAJH-HXUWFJFHSA-N 1 0 439.556 4.107 50 0 IIAARO COC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C(C)C ZINC000036306137 568995421 /nfs/dbraw/zinc/99/54/21/568995421.db2.gz OUZHEOWKUNCFLL-FQEVSTJZSA-N 1 0 439.556 4.106 50 0 IIAARO Cc1nc(-c2ccccc2)nc(N2CC[NH+](CC(C)(C)O)CC2)c1Cc1ccccc1F ZINC000036316569 568999631 /nfs/dbraw/zinc/99/96/31/568999631.db2.gz SMZZIWQOXHXVDY-UHFFFAOYSA-N 1 0 434.559 4.075 50 0 IIAARO CC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2F)CC1 ZINC000036340392 569078705 /nfs/dbraw/zinc/07/87/05/569078705.db2.gz USPCUGPDMKJPEC-QFIPXVFZSA-N 1 0 434.559 4.075 50 0 IIAARO COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)C[NH+]2CCC(C)CC2)c(OC)c1 ZINC000036344182 569080105 /nfs/dbraw/zinc/08/01/05/569080105.db2.gz KMIMKWUCTJFIOD-QHCPKHFHSA-N 1 0 439.531 4.253 50 0 IIAARO COc1ccc(-c2nc(-c3ccc(C(=O)NCC[N@H+](C)C4CCCCC4)s3)no2)cc1 ZINC000065062903 569097258 /nfs/dbraw/zinc/09/72/58/569097258.db2.gz PDRQOGUTULTRPC-UHFFFAOYSA-N 1 0 440.569 4.468 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccn2c(c1)nnc2-c1ccccc1Cl ZINC000065296367 569131605 /nfs/dbraw/zinc/13/16/05/569131605.db2.gz SQTDGERBXAGUTN-UHFFFAOYSA-N 1 0 445.954 4.444 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccn2c(c1)nnc2-c1cccc(Cl)c1 ZINC000065296753 569131629 /nfs/dbraw/zinc/13/16/29/569131629.db2.gz WXVMHWLWXIWWMS-UHFFFAOYSA-N 1 0 445.954 4.444 50 0 IIAARO COc1ccc(-c2nnc(SCCN3CCO[C@@H](C)C3)n2CCc2ccccc2)cc1 ZINC000170605469 569143720 /nfs/dbraw/zinc/14/37/20/569143720.db2.gz YAWWQXHJEFTFAP-IBGZPJMESA-N 1 0 438.597 4.009 50 0 IIAARO CCOc1cc(N2CC[NH+](C(C)C)CC2)ccc1NC(=O)c1ccnc(OC2CCC2)c1 ZINC000170606068 569143923 /nfs/dbraw/zinc/14/39/23/569143923.db2.gz LOQDGXGMAMCZPS-UHFFFAOYSA-N 1 0 438.572 4.194 50 0 IIAARO COc1ccc([C@@H]([NH2+]Cc2ccc(OC)nc2)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1 ZINC000170606804 569144554 /nfs/dbraw/zinc/14/45/54/569144554.db2.gz VBUBCNLMYHSBJS-IFMALSPDSA-N 1 0 427.545 4.329 50 0 IIAARO CN(C(=O)OC(C)(C)C)[C@@]1(c2ccccc2Cl)CCCC[C@@H]1[NH2+]Cc1nncn1C ZINC000170606813 569144651 /nfs/dbraw/zinc/14/46/51/569144651.db2.gz CBIBEWORTBLNID-PGRDOPGGSA-N 1 0 433.984 4.263 50 0 IIAARO O[C@@H](COc1cccc2ccccc21)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000017201198 569176022 /nfs/dbraw/zinc/17/60/22/569176022.db2.gz JFITTYXWDMGSKS-OAQYLSRUSA-N 1 0 430.470 4.421 50 0 IIAARO CC(C)[NH+]1CCN(c2nc3nn(-c4ccccc4)c(N)c3c(-c3cccc(Cl)c3)n2)CC1 ZINC000037359085 569176986 /nfs/dbraw/zinc/17/69/86/569176986.db2.gz MOZXJXXPTOFJDX-UHFFFAOYSA-N 1 0 447.974 4.249 50 0 IIAARO CS[C@@H]1CN([C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C[C@H]1[NH+]1CCCC1 ZINC000252512286 569188900 /nfs/dbraw/zinc/18/89/00/569188900.db2.gz OUWAVVYBOMYYLB-JCURWCKSSA-N 1 0 435.943 4.197 50 0 IIAARO CSc1nc2c(sc3nc(C)c4c(c32)CC(C)(C)OC4)c(NCCC[NH+](C)C)n1 ZINC000002252918 569215036 /nfs/dbraw/zinc/21/50/36/569215036.db2.gz CIVCUEQZMAYWPJ-UHFFFAOYSA-N 1 0 431.631 4.485 50 0 IIAARO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@@H](C)[N@@H+]1CCCC(C)(C)C1 ZINC000002309842 569272118 /nfs/dbraw/zinc/27/21/18/569272118.db2.gz SMACRVBEYMLSPN-GFCCVEGCSA-N 1 0 436.350 4.166 50 0 IIAARO Cc1cc2nc(C)c(CCC(=O)NC[C@@H](c3cccs3)[NH+]3CCC(C)CC3)c(C)n2n1 ZINC000027574144 569273706 /nfs/dbraw/zinc/27/37/06/569273706.db2.gz OFRCHJHDPVVKBF-NRFANRHFSA-N 1 0 439.629 4.238 50 0 IIAARO Cc1nc(-c2ccc(C)c(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2)cs1 ZINC000013358079 569313752 /nfs/dbraw/zinc/31/37/52/569313752.db2.gz ZSLNJFQAQKDBAX-UHFFFAOYSA-N 1 0 441.622 4.370 50 0 IIAARO O=C([C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12)N1CC[NH+](C2CCCCC2)CC1 ZINC000020138953 569336104 /nfs/dbraw/zinc/33/61/04/569336104.db2.gz SLIZCCINQZPUTQ-FTJBHMTQSA-N 1 0 443.591 4.000 50 0 IIAARO O=C(CN1C(=O)/C(=C\c2ccc(Cl)cc2)Sc2ccccc21)NCC[NH+]1CCCC1 ZINC000020181393 569355303 /nfs/dbraw/zinc/35/53/03/569355303.db2.gz ISISNWXZDZHVFC-RCCKNPSSSA-N 1 0 441.984 4.032 50 0 IIAARO C[C@@H](Cc1ccc2ccccc2c1)NC(=O)N[C@@H](CN1CC[NH+](C)CC1)c1ccccc1 ZINC000095348913 569361648 /nfs/dbraw/zinc/36/16/48/569361648.db2.gz WPSDIQQDGGFJGF-LVXARBLLSA-N 1 0 430.596 4.059 50 0 IIAARO C[C@H](Cc1ccc2ccccc2c1)NC(=O)N[C@@H](CN1CC[NH+](C)CC1)c1ccccc1 ZINC000095348914 569361664 /nfs/dbraw/zinc/36/16/64/569361664.db2.gz WPSDIQQDGGFJGF-RLWLMLJZSA-N 1 0 430.596 4.059 50 0 IIAARO CC(C)(C)OC(=O)N1CC[C@@]2(C1)C[C@H](NC1CC[NH+](C3CC3)CC1)c1ccccc1O2 ZINC000095455513 569368545 /nfs/dbraw/zinc/36/85/45/569368545.db2.gz ODSHSRYFLRJJFN-OFVILXPXSA-N 1 0 427.589 4.106 50 0 IIAARO CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1ccccc1N1CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000096300319 569392066 /nfs/dbraw/zinc/39/20/66/569392066.db2.gz OAFCMBTWSKINQK-IAPPQJPRSA-N 1 0 436.559 4.343 50 0 biogenic IIAARO COc1ccc(Oc2cc(-c3cccc(C(=O)NCCC[NH+]4CCCC4)c3)ncn2)cc1 ZINC000096326946 569396291 /nfs/dbraw/zinc/39/62/91/569396291.db2.gz YPGJHNQZRHRWPO-UHFFFAOYSA-N 1 0 432.524 4.160 50 0 IIAARO COc1ccc(Br)c(C(=O)N2CCC([N@@H+]3CCc4sccc4C3)CC2)c1 ZINC000225688926 569407077 /nfs/dbraw/zinc/40/70/77/569407077.db2.gz HLSDDAPRPTWMQN-UHFFFAOYSA-N 1 0 435.387 4.182 50 0 IIAARO Cc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[N@@H+](C)C2CCCCC2)cc1 ZINC000003048405 569438847 /nfs/dbraw/zinc/43/88/47/569438847.db2.gz GTPLVJBRTJEFTJ-RUZDIDTESA-N 1 0 433.596 4.463 50 0 IIAARO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[N@H+]3CCCC[C@@H]3C)cc2)cc1C ZINC000057997126 569444380 /nfs/dbraw/zinc/44/43/80/569444380.db2.gz BPXQWDFFCMMNMR-FQEVSTJZSA-N 1 0 443.613 4.099 50 0 IIAARO C[NH+](C)Cc1ccc(-c2ccccc2CNC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)cc1 ZINC000031079420 569453303 /nfs/dbraw/zinc/45/33/03/569453303.db2.gz CQQFJTFLFVWDLK-QHCPKHFHSA-N 1 0 445.563 4.177 50 0 IIAARO COc1ccc([C@@H](CNC(=O)Cc2c(C)nn(-c3ccccc3)c2C)[NH+]2CCCCC2)cc1 ZINC000008709658 569470824 /nfs/dbraw/zinc/47/08/24/569470824.db2.gz PSFVOJGTKKJOHC-AREMUKBSSA-N 1 0 446.595 4.384 50 0 IIAARO O=C1C[C@@H]([NH2+]CCc2c[nH]c3ccc(Cl)cc23)C(=O)N1c1ccccc1C(F)(F)F ZINC000008770404 569475111 /nfs/dbraw/zinc/47/51/11/569475111.db2.gz XOPAVEMOMZXYGP-QGZVFWFLSA-N 1 0 435.833 4.304 50 0 IIAARO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000008939563 569488314 /nfs/dbraw/zinc/48/83/14/569488314.db2.gz HWAHFMOOZCAWFA-IRXDYDNUSA-N 1 0 434.565 4.240 50 0 IIAARO CC(=O)Nc1ccc(SCC(=O)NCc2ccccc2C[N@H+]2CCC[C@H](C)C2)cc1 ZINC000040107116 569488420 /nfs/dbraw/zinc/48/84/20/569488420.db2.gz BAXBCPFPFJKNCB-SFHVURJKSA-N 1 0 425.598 4.285 50 0 IIAARO CC[NH+](CC)Cc1cccc(CNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)c1 ZINC000040139412 569490936 /nfs/dbraw/zinc/49/09/36/569490936.db2.gz HIYWFHNWEYFWFQ-UHFFFAOYSA-N 1 0 427.552 4.251 50 0 IIAARO C[NH+]1CCN(c2ccc(NC(=O)c3cccc(OC(F)F)c3)c(C(F)(F)F)c2)CC1 ZINC000040142762 569491890 /nfs/dbraw/zinc/49/18/90/569491890.db2.gz ZXCKCHFDVQSVFI-UHFFFAOYSA-N 1 0 429.389 4.311 50 0 IIAARO CN1CC[NH+](CCc2ccc(NC(=O)COc3ccc(Oc4ccccc4)cc3)cc2)CC1 ZINC000040157065 569494259 /nfs/dbraw/zinc/49/42/59/569494259.db2.gz PNDJCMILYZMNGR-UHFFFAOYSA-N 1 0 445.563 4.286 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1c2cc(C)cc1C ZINC000009042178 569497721 /nfs/dbraw/zinc/49/77/21/569497721.db2.gz VPBLXOLTDCARML-SDWUMEBZSA-N 1 0 439.943 4.236 50 0 IIAARO CCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc12 ZINC000009044872 569498005 /nfs/dbraw/zinc/49/80/05/569498005.db2.gz SFQMIYIAVKOUOK-LJQANCHMSA-N 1 0 448.563 4.212 50 0 IIAARO O=C(Nc1ccccc1Br)c1cnn(-c2ccccc2)c1C1CC[NH2+]CC1 ZINC000009227338 569513384 /nfs/dbraw/zinc/51/33/84/569513384.db2.gz ISHKNOIZYWGGFV-UHFFFAOYSA-N 1 0 425.330 4.354 50 0 IIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc(Br)c(OCc2ccccc2)c(OC)c1 ZINC000009256044 569516687 /nfs/dbraw/zinc/51/66/87/569516687.db2.gz BBOPKEPDFVNTBW-GOSISDBHSA-N 1 0 447.373 4.251 50 0 IIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(Br)c(OCc2ccccc2)c(OC)c1 ZINC000009256045 569516703 /nfs/dbraw/zinc/51/67/03/569516703.db2.gz BBOPKEPDFVNTBW-SFHVURJKSA-N 1 0 447.373 4.251 50 0 IIAARO Cc1cc(-c2ccc(C)c(S(=O)(=O)NC[C@H]3CC[N@H+](Cc4ccc(C)cc4)C3)c2)on1 ZINC000009268709 569517583 /nfs/dbraw/zinc/51/75/83/569517583.db2.gz JFLMKKDMTVUKML-OAQYLSRUSA-N 1 0 439.581 4.067 50 0 IIAARO Cc1c2cc3c(cc2oc(=O)c1CCC(=O)NCC[NH+](C)C)occ3-c1ccc(F)cc1 ZINC000009305320 569521228 /nfs/dbraw/zinc/52/12/28/569521228.db2.gz ZWFPOHRXLORHOB-UHFFFAOYSA-N 1 0 436.483 4.264 50 0 IIAARO Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc(F)cc1)N(CCC[NH+](C)C)C3=O ZINC000009328243 569522786 /nfs/dbraw/zinc/52/27/86/569522786.db2.gz XEDHBZVMKHGHLL-FQEVSTJZSA-N 1 0 428.891 4.391 50 0 IIAARO O=C(NC1CC[NH+](CC2CCCCC2)CC1)C1CCN(C(=O)Nc2ccccc2)CC1 ZINC000070006838 569527973 /nfs/dbraw/zinc/52/79/73/569527973.db2.gz HXCOIOAWHAWCPL-UHFFFAOYSA-N 1 0 426.605 4.091 50 0 IIAARO CCOc1cc(C[NH2+]CCc2c[nH]c3ccccc23)ccc1OCC(=O)N1CCCCC1 ZINC000009387980 569528519 /nfs/dbraw/zinc/52/85/19/569528519.db2.gz YJOUQBJYHSJZRM-UHFFFAOYSA-N 1 0 435.568 4.290 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2cnc3c(cnn3C3CCCC3)c2)[NH+]2CCCC2)cc1 ZINC000070019655 569528823 /nfs/dbraw/zinc/52/88/23/569528823.db2.gz NZSZZCPZXFHXLY-HSZRJFAPSA-N 1 0 433.556 4.122 50 0 IIAARO CN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[N@H+](C)Cc2ccccc2)[C@@H]1c1cccs1 ZINC000009432376 569534367 /nfs/dbraw/zinc/53/43/67/569534367.db2.gz VRVVRZMLMVKKCY-RPWUZVMVSA-N 1 0 447.604 4.297 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2)c1ccccc1Cl ZINC000009536172 569545545 /nfs/dbraw/zinc/54/55/45/569545545.db2.gz XKKKPDRIWWKYJO-LIRRHRJNSA-N 1 0 430.936 4.264 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2cc(Cl)c3c(c2)OCCO3)[NH+]2CCCCC2)cc1 ZINC000009712516 569562342 /nfs/dbraw/zinc/56/23/42/569562342.db2.gz NANBWOMSAAVKCO-HXUWFJFHSA-N 1 0 430.932 4.077 50 0 IIAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000009777640 569567197 /nfs/dbraw/zinc/56/71/97/569567197.db2.gz ZVIHWVMCVHOENS-UHFFFAOYSA-N 1 0 446.035 4.497 50 0 IIAARO COc1cc(NC(=O)C2C[NH+](C(c3ccccc3)c3ccccc3)C2)cc(OC)c1OC ZINC000071280168 569573604 /nfs/dbraw/zinc/57/36/04/569573604.db2.gz PZKRKKKVJPMTFB-UHFFFAOYSA-N 1 0 432.520 4.372 50 0 IIAARO CC[NH+](CC)CCN(C(=O)c1ccc(OC)c(OC)c1)c1nc2ccc(F)cc2s1 ZINC000010066507 569577613 /nfs/dbraw/zinc/57/76/13/569577613.db2.gz BDWNYKMOWNXHLZ-UHFFFAOYSA-N 1 0 431.533 4.441 50 0 IIAARO CC[NH+](CC)CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1cccc(OC)c1 ZINC000010233114 569579464 /nfs/dbraw/zinc/57/94/64/569579464.db2.gz DCEUDXVNAYWKIF-QHCPKHFHSA-N 1 0 434.536 4.305 50 0 IIAARO COc1cc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc(OC)c1Br ZINC000010282863 569580441 /nfs/dbraw/zinc/58/04/41/569580441.db2.gz FXISZMXXHXEQFE-UHFFFAOYSA-N 1 0 447.373 4.382 50 0 IIAARO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccccc1I ZINC000010281549 569580463 /nfs/dbraw/zinc/58/04/63/569580463.db2.gz HETXZOVJNYESIU-UHFFFAOYSA-N 1 0 434.321 4.207 50 0 IIAARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)C2CCN(c3nc4ccccc4n4cccc34)CC2)C1 ZINC000009406280 132315623 /nfs/dbraw/zinc/31/56/23/132315623.db2.gz COBJGRQTCKJKJM-NHCUHLMSSA-N 1 0 447.627 4.188 50 0 IIAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNc2nc(-c3ccccc3F)no2)CC1 ZINC000009726824 132327764 /nfs/dbraw/zinc/32/77/64/132327764.db2.gz WJIDOHOLLLYMLF-UHFFFAOYSA-N 1 0 429.927 4.462 50 0 IIAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1 ZINC000009959192 132332839 /nfs/dbraw/zinc/33/28/39/132332839.db2.gz CJXNEHNLJLFTJV-UHFFFAOYSA-N 1 0 436.339 4.159 50 0 IIAARO CC(C)Cn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH2+]CCc1ccc(Cl)cc1)C2 ZINC000014533182 519530812 /nfs/dbraw/zinc/53/08/12/519530812.db2.gz QXHYTIKQCUQTSG-FQEVSTJZSA-N 1 0 429.008 4.118 50 0 IIAARO CC(C)CNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000035907813 519741147 /nfs/dbraw/zinc/74/11/47/519741147.db2.gz LPXDQHXXBPITLN-JTHBVZDNSA-N 1 0 445.529 4.341 50 0 IIAARO CC(C)[C@H]([NH2+]CC(=O)NCCc1nc2ccccc2s1)c1ccc2c(c1)OCCCO2 ZINC000016695797 519820599 /nfs/dbraw/zinc/82/05/99/519820599.db2.gz ZDWGNGPMJNJDPL-DEOSSOPVSA-N 1 0 439.581 4.103 50 0 IIAARO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](c3ccccc3)C2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560316 520512768 /nfs/dbraw/zinc/51/27/68/520512768.db2.gz CFYSQFVGGMADQS-ZJSXRUAMSA-N 1 0 433.552 4.046 50 0 IIAARO CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCC[N@H+](Cc2c(C)nn(C(C)C)c2C)C1 ZINC000012710423 521181048 /nfs/dbraw/zinc/18/10/48/521181048.db2.gz FVRFZYFTVPNYCY-RUZDIDTESA-N 1 0 427.589 4.477 50 0 IIAARO CCOC(=O)c1nc2onc(C)c2c(NCC2CC[NH+](Cc3ccc(Cl)cc3)CC2)n1 ZINC000021646287 521600656 /nfs/dbraw/zinc/60/06/56/521600656.db2.gz MWSZQTKNAVLMAR-UHFFFAOYSA-N 1 0 443.935 4.080 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@@H]1CCCN(c2ccc(-c3ccc(C)cc3)nn2)C1 ZINC000035398130 521645769 /nfs/dbraw/zinc/64/57/69/521645769.db2.gz PSYAFNODWTWUQK-HSZRJFAPSA-N 1 0 437.632 4.297 50 0 IIAARO CCN1CCN(C(=O)[C@@H](C)[NH2+]C[C@H](c2c[nH]c3ccccc32)c2ccccc2Cl)CC1 ZINC000012807916 521667046 /nfs/dbraw/zinc/66/70/46/521667046.db2.gz LUULFFFVYOIHIR-NQIIRXRSSA-N 1 0 439.003 4.095 50 0 IIAARO CC[NH+]1CCN(Cc2ccc(NC(=O)c3nn(C)c4c3CSc3ccccc3-4)cc2)CC1 ZINC000020485277 521688898 /nfs/dbraw/zinc/68/88/98/521688898.db2.gz DTFMXHIEGWSETQ-UHFFFAOYSA-N 1 0 447.608 4.083 50 0 IIAARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)c4ccccc4OC)ccc3n2C(C)C)CC1 ZINC000020608875 521689554 /nfs/dbraw/zinc/68/95/54/521689554.db2.gz VQUNYSKYHYPUBR-UHFFFAOYSA-N 1 0 435.572 4.016 50 0 IIAARO COc1cc(-c2onc(C)c2C(=O)NC2CC(C)(C)[NH+](C)C(C)(C)C2)cc(OC)c1OC ZINC000022675054 521920029 /nfs/dbraw/zinc/92/00/29/521920029.db2.gz SZENTZALDRYOSV-UHFFFAOYSA-N 1 0 445.560 4.057 50 0 IIAARO COc1cc(C(=O)N(CC[NH+](C)C)c2nc3cc(C)c(C)cc3s2)cc(OC)c1OC ZINC000012342344 522062976 /nfs/dbraw/zinc/06/29/76/522062976.db2.gz LWAQJUAXBMBQFK-UHFFFAOYSA-N 1 0 443.569 4.147 50 0 IIAARO COc1cc(Cl)ccc1OCc1cc(C(=O)N2CC[NH+](C3CCCCC3)CC2)no1 ZINC000012756858 522560718 /nfs/dbraw/zinc/56/07/18/522560718.db2.gz JFOPDDVTKBFGIU-UHFFFAOYSA-N 1 0 433.936 4.006 50 0 IIAARO C[N@H+](CCNC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)C1CCCCC1 ZINC000020985648 522860733 /nfs/dbraw/zinc/86/07/33/522860733.db2.gz OZVOXBRHOORPDB-UHFFFAOYSA-N 1 0 427.614 4.246 50 0 IIAARO COc1cc2cc(C(=O)NC3CC[NH+](Cc4ccc(Cl)cc4)CC3)[nH]c2c(OC)c1 ZINC000012900480 523057001 /nfs/dbraw/zinc/05/70/01/523057001.db2.gz SUNZGKVPQPRTTR-UHFFFAOYSA-N 1 0 427.932 4.233 50 0 IIAARO COc1cc2cc(C(=O)NC[C@H](c3cccs3)[NH+]3CCC(C)CC3)[nH]c2c(OC)c1 ZINC000012923110 523057226 /nfs/dbraw/zinc/05/72/26/523057226.db2.gz CXIIGKOJRQDJAP-LJQANCHMSA-N 1 0 427.570 4.450 50 0 IIAARO COC(=O)CC[C@@H](C)[NH+]1CCC(CCC(=O)NCc2cccc(C(F)(F)F)c2)CC1 ZINC000012387026 523110810 /nfs/dbraw/zinc/11/08/10/523110810.db2.gz JFEOBJKVMPPUDD-MRXNPFEDSA-N 1 0 428.495 4.156 50 0 IIAARO COc1ccc(C(=O)N(C)CC2CC[NH+](CCc3ccc(Cl)cc3)CC2)cc1OC ZINC000012298444 523600422 /nfs/dbraw/zinc/60/04/22/523600422.db2.gz YEAIDSIDIYSUDA-UHFFFAOYSA-N 1 0 430.976 4.384 50 0 IIAARO COCCN(C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1)C(=O)Cc1c[nH]c2ccccc12 ZINC000012458838 523730964 /nfs/dbraw/zinc/73/09/64/523730964.db2.gz ROCCWSGQDNAVKZ-OAQYLSRUSA-N 1 0 445.607 4.065 50 0 IIAARO COc1ccc(CC[N@@H+]2CCC[C@@H](CN(C)Cc3nccn3-c3ccc(OC)cc3)C2)cc1 ZINC000012305549 523949244 /nfs/dbraw/zinc/94/92/44/523949244.db2.gz MSXOGDVODIPYEA-QHCPKHFHSA-N 1 0 448.611 4.276 50 0 IIAARO COc1ccc(C[NH+]2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)c(F)c1 ZINC000012708512 524025444 /nfs/dbraw/zinc/02/54/44/524025444.db2.gz CWESQXROJNWEJL-UHFFFAOYSA-N 1 0 426.467 4.259 50 0 IIAARO COc1ccc(CN2CCC[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1O ZINC000020450260 524029251 /nfs/dbraw/zinc/02/92/51/524029251.db2.gz HPRRPGXHKUZGAD-NRFANRHFSA-N 1 0 449.517 4.206 50 0 IIAARO C[NH+](C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(cccc2Cl)s1 ZINC000012140999 524053372 /nfs/dbraw/zinc/05/33/72/524053372.db2.gz ORENCYIVSKFASH-UHFFFAOYSA-N 1 0 431.945 4.319 50 0 IIAARO Cc1cccc(C(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](Cc3ccccc3F)CC2)n1 ZINC000012584468 524165085 /nfs/dbraw/zinc/16/50/85/524165085.db2.gz KTFDRRVXGGXCSB-QFIPXVFZSA-N 1 0 425.548 4.063 50 0 IIAARO COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2CCC[NH+](C)C)CC1=O ZINC000021172141 524219039 /nfs/dbraw/zinc/21/90/39/524219039.db2.gz REQXZYXJAYTZLV-MRXNPFEDSA-N 1 0 426.948 4.171 50 0 IIAARO COc1cccc2c1OCC(C[N@@H+]1CCC[C@H](C(=O)Nc3cccc(-n4cccn4)c3)C1)=C2 ZINC000012764395 524233610 /nfs/dbraw/zinc/23/36/10/524233610.db2.gz LMEIHWVCYYNHBX-NRFANRHFSA-N 1 0 444.535 4.007 50 0 IIAARO COc1cccc2c1OCC(CN1CCC[C@H]([NH+]3CCN(c4ccccc4C)CC3)C1)=C2 ZINC000020472669 524234415 /nfs/dbraw/zinc/23/44/15/524234415.db2.gz HTDYHDOZAPDHPG-DEOSSOPVSA-N 1 0 433.596 4.066 50 0 IIAARO C[C@H](CCn1cccn1)[NH+]1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 ZINC000012455331 524264355 /nfs/dbraw/zinc/26/43/55/524264355.db2.gz PRHAQUOAPVYFPZ-LJQANCHMSA-N 1 0 445.007 4.485 50 0 IIAARO COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)OC[C@H]3CCCC[N@@H+]3C)c2n1 ZINC000021788924 524268540 /nfs/dbraw/zinc/26/85/40/524268540.db2.gz WRINCUGMWHQOFV-CQSZACIVSA-N 1 0 448.445 4.065 50 0 IIAARO COc1ccccc1-n1cc(C[N@@H+]2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)cn1 ZINC000012759705 524303411 /nfs/dbraw/zinc/30/34/11/524303411.db2.gz ZCDNLBXMJAWGQF-DEOSSOPVSA-N 1 0 425.960 4.352 50 0 IIAARO Cc1cccc(CC(=O)N(C[C@H]2CCCO2)CC2CC[NH+](C3Cc4ccccc4C3)CC2)c1 ZINC000012472671 524338137 /nfs/dbraw/zinc/33/81/37/524338137.db2.gz ZUSLAKGCMJKJLB-MUUNZHRXSA-N 1 0 446.635 4.425 50 0 IIAARO COc1ccccc1C[NH+]1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1 ZINC000012713293 524449926 /nfs/dbraw/zinc/44/99/26/524449926.db2.gz RUVOBXPXOVUKTB-UHFFFAOYSA-N 1 0 434.540 4.136 50 0 IIAARO COc1ccccc1NC(=O)[C@@H](C)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000021822147 524619451 /nfs/dbraw/zinc/61/94/51/524619451.db2.gz QGGANMVEVKKFNE-OAQYLSRUSA-N 1 0 429.564 4.429 50 0 IIAARO COc1ccc([C@@H]2CCCCC[N@@H+]2CC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 ZINC000012598778 525242323 /nfs/dbraw/zinc/24/23/23/525242323.db2.gz ALCLWRIVYOZOHR-NRFANRHFSA-N 1 0 439.947 4.485 50 0 IIAARO Cc1ccc(-c2cccc(C(=O)N3CCOc4ccc([C@](C)(O)C[NH+](C)C)cc4C3)c2)o1 ZINC000012055023 525756891 /nfs/dbraw/zinc/75/68/91/525756891.db2.gz NCRSKQSEBLGLLC-AREMUKBSSA-N 1 0 434.536 4.059 50 0 IIAARO O=C(CC1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1)NCCC[NH+]1CCCCC1 ZINC000035454114 526366291 /nfs/dbraw/zinc/36/62/91/526366291.db2.gz ZWMUQEYBZMYGBS-UHFFFAOYSA-N 1 0 445.007 4.056 50 0 IIAARO O=C(CC[NH+]1CCN(C/C=C\c2ccccc2)CC1)Nc1ccc(Br)cc1 ZINC000022032060 526488586 /nfs/dbraw/zinc/48/85/86/526488586.db2.gz NZDYPGNMQAEZQV-DAXSKMNVSA-N 1 0 428.374 4.109 50 0 IIAARO O=C(CC[C@H]1CCC[N@@H+](Cc2ccc(OCCO)cc2)C1)NCc1ccccc1Cl ZINC000012372935 526570355 /nfs/dbraw/zinc/57/03/55/526570355.db2.gz BFVYXCFFXCZCCD-LJQANCHMSA-N 1 0 430.976 4.020 50 0 IIAARO O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCC1)C1CCN(C(=O)c2cccs2)CC1 ZINC000012748008 526578962 /nfs/dbraw/zinc/57/89/62/526578962.db2.gz XUKYCRUNNAAXHH-HXUWFJFHSA-N 1 0 446.016 4.207 50 0 IIAARO O=C(CCc1ccncc1)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012434627 526624601 /nfs/dbraw/zinc/62/46/01/526624601.db2.gz UKSDUTOMZOHPPD-DEOSSOPVSA-N 1 0 439.575 4.073 50 0 IIAARO O=C(c1ccc(C[S@](=O)c2ccc(Cl)cc2)o1)N1CCC([NH+]2CCCCC2)CC1 ZINC000020514844 526671477 /nfs/dbraw/zinc/67/14/77/526671477.db2.gz NSDVWRHNRMWNGW-GDLZYMKVSA-N 1 0 434.989 4.331 50 0 IIAARO O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCC([N@@H+]2CCC[C@H](O)C2)CC1 ZINC000012470516 526741657 /nfs/dbraw/zinc/74/16/57/526741657.db2.gz FQCONGPSFPUYHG-QHCPKHFHSA-N 1 0 447.579 4.064 50 0 IIAARO O=C(COc1ccc(Br)cc1)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000021971781 526946859 /nfs/dbraw/zinc/94/68/59/526946859.db2.gz ITYZMLUWZBGOAO-UHFFFAOYSA-N 1 0 437.765 4.262 50 0 IIAARO Cc1nc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc(N2CCCCC2)[nH+]1 ZINC000021795183 526963979 /nfs/dbraw/zinc/96/39/79/526963979.db2.gz CEPBKLOHQOQPPE-UHFFFAOYSA-N 1 0 448.493 4.148 50 0 IIAARO O=C1CC[C@H](CC[NH2+]CCOc2ccc(F)cc2)N1Cc1ccccc1OC(F)(F)F ZINC000011910093 526992997 /nfs/dbraw/zinc/99/29/97/526992997.db2.gz LSTGLWKTUDPMBM-GOSISDBHSA-N 1 0 440.437 4.274 50 0 IIAARO O=C1NC(=O)[C@](CCc2ccccc2)(C2CC[NH+](Cc3cccc(-c4ccco4)c3)CC2)N1 ZINC000012036583 527055507 /nfs/dbraw/zinc/05/55/07/527055507.db2.gz VGAPDDGGYMHLSZ-MHZLTWQESA-N 1 0 443.547 4.370 50 0 IIAARO Cc1nn(C)cc1CN(C)C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012373684 527691628 /nfs/dbraw/zinc/69/16/28/527691628.db2.gz KPKGRCLJZRFJAB-UHFFFAOYSA-N 1 0 446.595 4.087 50 0 IIAARO CCOC(=O)c1c(C)c(C)sc1Nc1nc2ccccc2nc1N1CC[NH+](CC)CC1 ZINC000013584475 535671438 /nfs/dbraw/zinc/67/14/38/535671438.db2.gz GMYSOIARCOSTDT-UHFFFAOYSA-N 1 0 439.585 4.370 50 0 IIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)NCc4cccs4)ccc3n2)CC1 ZINC000004791351 535742286 /nfs/dbraw/zinc/74/22/86/535742286.db2.gz VICOGONLSDWDJI-UHFFFAOYSA-N 1 0 425.627 4.233 50 0 IIAARO CC[NH+]1CCN(c2ccccc2NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 ZINC000009783189 535754324 /nfs/dbraw/zinc/75/43/24/535754324.db2.gz GAQJOFCKRPEAQE-UHFFFAOYSA-N 1 0 443.547 4.077 50 0 IIAARO C[NH+](C)CCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1 ZINC000002677484 555797661 /nfs/dbraw/zinc/79/76/61/555797661.db2.gz WDIVNGNSTQACEP-PGMHBOJBSA-N 1 0 437.927 4.049 50 0 IIAARO C[C@@H](C(=O)NCc1ccccc1F)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000034684526 555820191 /nfs/dbraw/zinc/82/01/91/555820191.db2.gz ZXBBEKBKPCHEAP-NRFANRHFSA-N 1 0 431.555 4.238 50 0 IIAARO CCc1ccc2nc(N3CCC(C(=O)NCCC[N@@H+]4CCC[C@@H](C)C4)CC3)sc2c1 ZINC000004757412 556009748 /nfs/dbraw/zinc/00/97/48/556009748.db2.gz CZLSUZSWHWEXDJ-GOSISDBHSA-N 1 0 428.646 4.313 50 0 IIAARO COCCN(Cc1c(C)nn(C(C)C)c1C)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011662016 556343583 /nfs/dbraw/zinc/34/35/83/556343583.db2.gz QZJDIFANILZEQY-QHCPKHFHSA-N 1 0 438.660 4.409 50 0 IIAARO O=C1NC(=O)[C@](CCCc2ccccc2)(C2CC[NH+](Cc3ccc4cccnc4c3)CC2)N1 ZINC000011790216 556355388 /nfs/dbraw/zinc/35/53/88/556355388.db2.gz WTJGCCPFVLPQDF-MHZLTWQESA-N 1 0 442.563 4.048 50 0 IIAARO O=C(CCc1ccc2c(c1)OCO2)N1CC[C@]2(C1)CCC[N@@H+](Cc1ccc(F)c(F)c1)C2 ZINC000011815220 556358445 /nfs/dbraw/zinc/35/84/45/556358445.db2.gz MCJLZSPMMRRYEI-RUZDIDTESA-N 1 0 442.506 4.141 50 0 IIAARO COc1cccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 ZINC000011816447 556359104 /nfs/dbraw/zinc/35/91/04/556359104.db2.gz XSVKSOGOARFPIU-XMMPIXPASA-N 1 0 435.612 4.032 50 0 IIAARO CC(C)Oc1cccc(C(=O)[C@@H]2CCC[N@H+](Cc3cn(CC(N)=O)c4ccccc34)C2)c1 ZINC000011817445 556360086 /nfs/dbraw/zinc/36/00/86/556360086.db2.gz MHQKFKXPZLTYQA-HXUWFJFHSA-N 1 0 433.552 4.009 50 0 IIAARO COCCN(Cc1ccc(OC)c(OC)c1)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011818839 556360414 /nfs/dbraw/zinc/36/04/14/556360414.db2.gz FRMNMIDBGBERQY-JOCHJYFZSA-N 1 0 438.612 4.032 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+]([C@H](C)Cc3ccc(F)cc3)CC2)c(Cl)c1 ZINC000011842669 556365861 /nfs/dbraw/zinc/36/58/61/556365861.db2.gz MIHJOOUUPZGPRN-QGZVFWFLSA-N 1 0 448.966 4.330 50 0 IIAARO Cc1n[nH]c(C)c1CNC(=O)c1cc(Cl)ccc1OC1CC[NH+](C2CCCC2)CC1 ZINC000011844439 556367553 /nfs/dbraw/zinc/36/75/53/556367553.db2.gz DNIPPYZSWFXIQF-UHFFFAOYSA-N 1 0 430.980 4.396 50 0 IIAARO CC(C)C[NH+]1CCC(O)(c2ccc3oc(C(=O)NCCc4ccccc4F)cc3c2)CC1 ZINC000011872819 556369571 /nfs/dbraw/zinc/36/95/71/556369571.db2.gz OXAANUXAPMERCQ-UHFFFAOYSA-N 1 0 438.543 4.484 50 0 IIAARO Cc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)cc1 ZINC000011909667 556374658 /nfs/dbraw/zinc/37/46/58/556374658.db2.gz NILYSIPVGSVCPL-HSZRJFAPSA-N 1 0 448.563 4.134 50 0 IIAARO Cc1ccc2nc(OCc3ccccc3Cl)c(C[NH2+]C[C@H]3CCS(=O)(=O)C3)cc2c1 ZINC000011913641 556376132 /nfs/dbraw/zinc/37/61/32/556376132.db2.gz TUPYEQJWAJNDCX-QGZVFWFLSA-N 1 0 444.984 4.300 50 0 IIAARO COc1ccc(CN(Cc2ccncc2)CC2CC[NH+](C3CCN(C)CC3)CC2)c(F)c1 ZINC000011938396 556379902 /nfs/dbraw/zinc/37/99/02/556379902.db2.gz KFURUWMVTFYZTR-UHFFFAOYSA-N 1 0 440.607 4.038 50 0 IIAARO O=C(NC1CCCC1)c1ccc(N2CCC([NH2+]C[C@@H]3OCCc4ccccc43)CC2)cc1 ZINC000011982282 556383578 /nfs/dbraw/zinc/38/35/78/556383578.db2.gz IPYSQJYXXCCXKG-SANMLTNESA-N 1 0 433.596 4.231 50 0 IIAARO O=C(Nc1ccnn1C1CC[NH+](Cc2cnn(-c3cccc(F)c3)c2)CC1)c1ccccc1 ZINC000012021261 556386747 /nfs/dbraw/zinc/38/67/47/556386747.db2.gz ROVWNWSBEGYYOE-UHFFFAOYSA-N 1 0 444.514 4.297 50 0 IIAARO CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000014200470 556391006 /nfs/dbraw/zinc/39/10/06/556391006.db2.gz AVGOSSNFJRKQDU-FCHUYYIVSA-N 1 0 427.976 4.048 50 0 IIAARO OC[C@]1(Cc2ccc(F)cc2F)CCC[N@H+](Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000012053064 556393228 /nfs/dbraw/zinc/39/32/28/556393228.db2.gz GOGYDIJEXXDSLB-DEOSSOPVSA-N 1 0 425.479 4.364 50 0 IIAARO O=C(c1cc(-c2ccc(F)cc2)nc2ccccc21)N1CCC[N@H+](C[C@@H]2CCCO2)CC1 ZINC000032809838 556394901 /nfs/dbraw/zinc/39/49/01/556394901.db2.gz JTRUAJUZNNDQEA-NRFANRHFSA-N 1 0 433.527 4.368 50 0 IIAARO CCOc1ccc(C[NH+]2CCC(Oc3cc(OC)ccc3C(=O)N3CCCC3)CC2)cc1 ZINC000012072351 556396221 /nfs/dbraw/zinc/39/62/21/556396221.db2.gz RPMSAUNVWVPDIH-UHFFFAOYSA-N 1 0 438.568 4.373 50 0 IIAARO O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)N1CCC([NH+]2CCCCC2)CC1 ZINC000032579039 556406038 /nfs/dbraw/zinc/40/60/38/556406038.db2.gz APJIFYFDVSLGAB-UHFFFAOYSA-N 1 0 446.551 4.259 50 0 IIAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000032666362 556417520 /nfs/dbraw/zinc/41/75/20/556417520.db2.gz KGNJFXASKMWWRK-UHFFFAOYSA-N 1 0 436.339 4.174 50 0 IIAARO COc1ccc(C[NH+]2CCC3(CC2)C(=O)N(CC(C)C)C(=O)N3CCc2ccccc2)cc1 ZINC000014538156 556424404 /nfs/dbraw/zinc/42/44/04/556424404.db2.gz AEIGNGHKSYBTKN-UHFFFAOYSA-N 1 0 449.595 4.193 50 0 IIAARO COc1ccc(CN2CCCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1 ZINC000032860419 556447615 /nfs/dbraw/zinc/44/76/15/556447615.db2.gz MNXXNUXAIKYHGZ-UHFFFAOYSA-N 1 0 438.959 4.191 50 0 IIAARO COc1ccc(-c2ncc(C[N@@H+]3CCC[C@H](CNC(=O)CCc4ccccc4)C3)cn2)cc1 ZINC000014963538 556465030 /nfs/dbraw/zinc/46/50/30/556465030.db2.gz HJXJVEFSRQOXEJ-JOCHJYFZSA-N 1 0 444.579 4.113 50 0 IIAARO Cc1ccccc1C[NH+]1CCC(CN(C[C@H]2CCCO2)C(=O)c2cnn(C(C)C)c2)CC1 ZINC000014968170 556466051 /nfs/dbraw/zinc/46/60/51/556466051.db2.gz DXJDIVCVJAGRIC-RUZDIDTESA-N 1 0 438.616 4.306 50 0 IIAARO O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@H]([NH2+]CC1CC1)CC3 ZINC000014990911 556475105 /nfs/dbraw/zinc/47/51/05/556475105.db2.gz JMNDODPLJUESJX-MRXNPFEDSA-N 1 0 433.499 4.382 50 0 IIAARO CCc1c(C(=O)NCc2cc3ccccc3s2)c(=O)cc(C)n1C[C@@H]1CCC[N@H+]1CC ZINC000014998261 556478795 /nfs/dbraw/zinc/47/87/95/556478795.db2.gz DJCXLBFQZLABSU-IBGZPJMESA-N 1 0 437.609 4.348 50 0 IIAARO CSc1ccc2cc(C[NH2+]Cc3ccc4c(c3)OCO4)c(=O)n(Cc3ccccn3)c2c1 ZINC000015000748 556479756 /nfs/dbraw/zinc/47/97/56/556479756.db2.gz SYKKFRINZIUABF-UHFFFAOYSA-N 1 0 445.544 4.185 50 0 IIAARO C[NH+](C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCCc1ccccn1 ZINC000015003008 556480560 /nfs/dbraw/zinc/48/05/60/556480560.db2.gz SLDSOIZFGLBYPB-UHFFFAOYSA-N 1 0 446.576 4.158 50 0 IIAARO O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CC[NH+](CCCn2cccn2)CC1 ZINC000015064228 556491867 /nfs/dbraw/zinc/49/18/67/556491867.db2.gz XHMXUAPCBUOFSW-UHFFFAOYSA-N 1 0 428.540 4.167 50 0 IIAARO O=C([C@H]([NH2+]C[C@@H](c1c[nH]c2ccccc21)c1ccccc1)c1ccccc1)N1CCOCC1 ZINC000013163987 556495313 /nfs/dbraw/zinc/49/53/13/556495313.db2.gz GWXPYIKRYGCINP-SHQCIBLASA-N 1 0 439.559 4.490 50 0 IIAARO COc1cc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)ccc1OCc1cscn1 ZINC000030565572 556498077 /nfs/dbraw/zinc/49/80/77/556498077.db2.gz VQOCBBKRTGFJLH-UHFFFAOYSA-N 1 0 437.565 4.257 50 0 IIAARO Cc1cccn2c(C[NH2+]CCc3ccc(OC(C)C)cc3)c(C(=O)N3CCCCC3)nc12 ZINC000015076571 556499551 /nfs/dbraw/zinc/49/95/51/556499551.db2.gz GRSCDRASLAGZNC-UHFFFAOYSA-N 1 0 434.584 4.388 50 0 IIAARO CCOC(=O)C1(c2ccccc2)CC[NH+](CCC(=O)Nc2cc(Cl)ccc2OC)CC1 ZINC000013424117 556505535 /nfs/dbraw/zinc/50/55/35/556505535.db2.gz UZDNHTXYJGNVFG-UHFFFAOYSA-N 1 0 444.959 4.274 50 0 IIAARO CCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c12 ZINC000013555752 556516523 /nfs/dbraw/zinc/51/65/23/556516523.db2.gz ZJCGUSVVNCQQED-IBGZPJMESA-N 1 0 448.563 4.212 50 0 IIAARO CCN(CC(F)(F)F)C(=O)[C@H]1CCC[N@@H+]([C@H](C(=O)Nc2ccccc2)c2ccccc2)C1 ZINC000072305226 556550471 /nfs/dbraw/zinc/55/04/71/556550471.db2.gz VGTHDNVHMOVQIF-FPOVZHCZSA-N 1 0 447.501 4.489 50 0 IIAARO COc1ccc(C[N@@H+]2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1OC ZINC000015890204 556561589 /nfs/dbraw/zinc/56/15/89/556561589.db2.gz UEYITJHDTAPIIQ-XMMPIXPASA-N 1 0 436.596 4.397 50 0 IIAARO C[C@H](c1cccc2ccccc21)[N@H+](CC(=O)NCC(=O)Nc1ccc(F)c(F)c1)C1CC1 ZINC000032911850 556585067 /nfs/dbraw/zinc/58/50/67/556585067.db2.gz LAMCXNFHBXHXCR-MRXNPFEDSA-N 1 0 437.490 4.398 50 0 IIAARO CCOc1ccc(Br)cc1C[NH2+]CCCSc1nnnn1-c1ccccc1 ZINC000016692348 556627675 /nfs/dbraw/zinc/62/76/75/556627675.db2.gz DGVNXPJQJLGDRY-UHFFFAOYSA-N 1 0 448.390 4.096 50 0 IIAARO COc1ccc(/C=C/C(=O)NCCCN2CCC([N@H+](C)[C@H]3CCCC[C@H]3C)CC2)cc1 ZINC000005057761 556627989 /nfs/dbraw/zinc/62/79/89/556627989.db2.gz YDSMCGCCFXJMPY-CJSWHLHFSA-N 1 0 427.633 4.190 50 0 IIAARO CCOC(=O)N1CCC([NH2+][C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(OC)cc2)CC1 ZINC000039393827 556628347 /nfs/dbraw/zinc/62/83/47/556628347.db2.gz LQUYTWDCZZHKFS-OAQYLSRUSA-N 1 0 426.561 4.105 50 0 IIAARO CCCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000016751545 556637471 /nfs/dbraw/zinc/63/74/71/556637471.db2.gz XKBOVNSOJAEHEK-QFIPXVFZSA-N 1 0 438.499 4.218 50 0 IIAARO CC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)CC(C)C ZINC000248229174 556676526 /nfs/dbraw/zinc/67/65/26/556676526.db2.gz KFBPRVOSTGVXRB-DENIHFKCSA-N 1 0 448.604 4.121 50 0 IIAARO COc1cccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H](O)COc2ccccc2C)c1 ZINC000036098479 556717481 /nfs/dbraw/zinc/71/74/81/556717481.db2.gz CCXGFHGTUIZCBT-JOCHJYFZSA-N 1 0 435.520 4.174 50 0 IIAARO Cn1ccnc1[C@](O)(CC[NH2+]Cc1ccc(OCc2ccccc2F)cc1)C(F)(F)F ZINC000058008486 556752829 /nfs/dbraw/zinc/75/28/29/556752829.db2.gz VYMCNNDMTUXLEC-OAQYLSRUSA-N 1 0 437.437 4.068 50 0 IIAARO Cn1ccnc1[C@@](O)(CC[NH2+]Cc1ccc(OCc2ccccc2F)cc1)C(F)(F)F ZINC000058008483 556752898 /nfs/dbraw/zinc/75/28/98/556752898.db2.gz VYMCNNDMTUXLEC-NRFANRHFSA-N 1 0 437.437 4.068 50 0 IIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)NCc1cccc(OC[C@@H]2CCCO2)c1 ZINC000058244869 556774953 /nfs/dbraw/zinc/77/49/53/556774953.db2.gz LAUHZCPUDROVBJ-DEOSSOPVSA-N 1 0 425.573 4.086 50 0 IIAARO COc1ccc(C[NH2+]C[C@H](CO)[C@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC ZINC000004831856 556823610 /nfs/dbraw/zinc/82/36/10/556823610.db2.gz VEUHOUAMXIFPBM-GJZUVCINSA-N 1 0 427.585 4.220 50 0 IIAARO CCC[N@H+](Cc1ccc(OC)c(OC)c1)Cc1cc(=O)n2c(n1)sc1c2CCCC1 ZINC000033068966 556836545 /nfs/dbraw/zinc/83/65/45/556836545.db2.gz NSVPLANAHLVXNQ-UHFFFAOYSA-N 1 0 427.570 4.064 50 0 IIAARO CC(C)(C)c1cc(C[NH+]2CCC(C(=O)NC[C@@H]3CCCO3)CC2)cc(C(C)(C)C)c1O ZINC000004681958 556878763 /nfs/dbraw/zinc/87/87/63/556878763.db2.gz TYAPLKVGASADIS-FQEVSTJZSA-N 1 0 430.633 4.494 50 0 IIAARO O=c1c2c(ncn1Cc1ccccn1)sc1c2CC[C@H]([NH2+]Cc2ccccc2Cl)C1 ZINC000019799428 556916975 /nfs/dbraw/zinc/91/69/75/556916975.db2.gz VASYEMSTTHDVSN-INIZCTEOSA-N 1 0 436.968 4.202 50 0 IIAARO C[N@H+](Cc1ccccc1)C1(CNC(=O)CCc2cn3ccccc3n2)Cc2ccccc2C1 ZINC000019852109 556930957 /nfs/dbraw/zinc/93/09/57/556930957.db2.gz BXEGKNLOZZWSRE-UHFFFAOYSA-N 1 0 438.575 4.053 50 0 IIAARO COc1ccccc1-c1cc(C(F)(F)F)nc(N2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000019894408 556940286 /nfs/dbraw/zinc/94/02/86/556940286.db2.gz IMMGWGNXUWFVPQ-UHFFFAOYSA-N 1 0 428.458 4.493 50 0 IIAARO COc1cc(C[NH2+]CCN2CCOCC2)ccc1OCc1c(Cl)cccc1Cl ZINC000019922775 556943965 /nfs/dbraw/zinc/94/39/65/556943965.db2.gz KNHHAJLMABVJMP-UHFFFAOYSA-N 1 0 425.356 4.003 50 0 IIAARO FC(F)(F)COCCC[NH+]1CCN(c2nc(-c3ccccc3)nc3ccccc32)CC1 ZINC000048285716 557057766 /nfs/dbraw/zinc/05/77/66/557057766.db2.gz IWCVDWHXJHAUCW-UHFFFAOYSA-N 1 0 430.474 4.388 50 0 IIAARO CCC[N@@H+]1CCc2nc(SCc3nc(-c4ccccc4OC)oc3C)[nH]c(=O)c2C1 ZINC000033287195 557064115 /nfs/dbraw/zinc/06/41/15/557064115.db2.gz NDJFUUJSANVZFV-UHFFFAOYSA-N 1 0 426.542 4.215 50 0 IIAARO O=C(c1ccc(N2CCCC2=O)cc1)N1CCC[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000017590150 557099065 /nfs/dbraw/zinc/09/90/65/557099065.db2.gz OPWQEEKRPKLERV-UHFFFAOYSA-N 1 0 445.485 4.180 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(NC(=O)c4ccco4)s3)c(C)c2)CC1 ZINC000023694168 557107288 /nfs/dbraw/zinc/10/72/88/557107288.db2.gz JHMLZJWBFKHWHP-UHFFFAOYSA-N 1 0 438.553 4.296 50 0 IIAARO C[N@H+](CC(=O)N(CC(=O)Nc1ccccc1)Cc1ccco1)[C@H]1CCCc2ccccc21 ZINC000049590357 557116942 /nfs/dbraw/zinc/11/69/42/557116942.db2.gz YITFHQNOVPYXSY-DEOSSOPVSA-N 1 0 431.536 4.256 50 0 IIAARO COc1ccc(CCNC(=O)C[N@H+]2Cc3ccccc3[C@H](c3ccccc3)C2)cc1OC ZINC000025397822 557208092 /nfs/dbraw/zinc/20/80/92/557208092.db2.gz JJEYDDYRWOJOBO-DEOSSOPVSA-N 1 0 430.548 4.010 50 0 IIAARO COc1ccc(C[NH+]2CCC(NC(=O)COc3ccc(C(F)(F)F)cc3)CC2)cc1F ZINC000170648633 557217885 /nfs/dbraw/zinc/21/78/85/557217885.db2.gz LPGXAXZGPRVUNQ-UHFFFAOYSA-N 1 0 440.437 4.013 50 0 IIAARO CCCNC(=O)[C@@H]([NH3+])Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 ZINC000025783596 557226219 /nfs/dbraw/zinc/22/62/19/557226219.db2.gz PYSBOGZHEFMCJK-SANMLTNESA-N 1 0 438.575 4.119 50 0 IIAARO O=C(NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)C1CCN(C(=O)C2CC2)CC1 ZINC000026402697 557240489 /nfs/dbraw/zinc/24/04/89/557240489.db2.gz OQVZSSCRWUFYEK-UHFFFAOYSA-N 1 0 445.607 4.214 50 0 IIAARO COCCCN(C[C@H]1CCC[N@@H+]2CCCC[C@@H]12)C(=O)CCn1ccc2cccc(OC)c21 ZINC000583647601 557241151 /nfs/dbraw/zinc/24/11/51/557241151.db2.gz QOHABHYRBNGTAM-PKTZIBPZSA-N 1 0 441.616 4.170 50 0 biogenic IIAARO Cc1nc(COc2cccc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3C)c2)cs1 ZINC000026620664 557245885 /nfs/dbraw/zinc/24/58/85/557245885.db2.gz KPEWASMEARHCJD-UHFFFAOYSA-N 1 0 436.581 4.343 50 0 IIAARO CCn1c2ccc(C(=O)NC[C@H](c3ccccc3Cl)[NH+](CC)CC)cc2nc(C)c1=O ZINC000027579011 557266238 /nfs/dbraw/zinc/26/62/38/557266238.db2.gz SGYCWHQSYQJHKQ-JOCHJYFZSA-N 1 0 440.975 4.191 50 0 IIAARO C[NH+]1CCN([C@@H](CNC(=O)COc2ccc(C(C)(C)C)cc2)c2ccc(Cl)cc2)CC1 ZINC000027793287 557274379 /nfs/dbraw/zinc/27/43/79/557274379.db2.gz MDHHFULPLATROQ-QHCPKHFHSA-N 1 0 444.019 4.121 50 0 IIAARO Cc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)NCc2ccc(C[NH+](C)C)c(F)c2)cc1 ZINC000225488301 557728859 /nfs/dbraw/zinc/72/88/59/557728859.db2.gz FMKHLEURTYAKDN-NRFANRHFSA-N 1 0 429.536 4.078 50 0 IIAARO CC[NH+](CC)CCNc1nc(-n2nc(C)cc2C)nc2sc3c(c21)CC(C)(C)OC3 ZINC000002419389 562927527 /nfs/dbraw/zinc/92/75/27/562927527.db2.gz BQWFNWVMSBKVRK-UHFFFAOYSA-N 1 0 428.606 4.099 50 0 IIAARO CC[NH+](CC)CCCNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 ZINC000003645102 562937296 /nfs/dbraw/zinc/93/72/96/562937296.db2.gz QUNJDUKCZGAQAJ-UHFFFAOYSA-N 1 0 444.498 4.242 50 0 IIAARO CCn1c2ccccc2c2sc(C(=O)NCCC[N@H+](C)Cc3ccccc3)cc2c1=O ZINC000008599366 562954733 /nfs/dbraw/zinc/95/47/33/562954733.db2.gz UQTQNOGVVCMXOG-UHFFFAOYSA-N 1 0 433.577 4.488 50 0 IIAARO COc1ccccc1C1=NN2[C@H](C1)c1cc(Br)ccc1OC21CC[NH+](C)CC1 ZINC000008836531 562965035 /nfs/dbraw/zinc/96/50/35/562965035.db2.gz FXHJPAYQNLCTQC-LJQANCHMSA-N 1 0 442.357 4.423 50 0 IIAARO CC(C)OC[C@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C1CCCCC1 ZINC000104988400 568623815 /nfs/dbraw/zinc/62/38/15/568623815.db2.gz CTGVYPRVVMKBHQ-FUHWJXTLSA-N 1 0 447.645 4.030 50 0 IIAARO COCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)C[C@H](c1ccsc1)n1cccc1 ZINC000263586220 568759514 /nfs/dbraw/zinc/75/95/14/568759514.db2.gz RJYDVNNGTAGUTL-MDNUFGMLSA-N 1 0 429.630 4.269 50 0 biogenic IIAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 ZINC000015387745 568761591 /nfs/dbraw/zinc/76/15/91/568761591.db2.gz NUMUDEPLAOWUOW-UHFFFAOYSA-N 1 0 445.563 4.406 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1)c1cccc(OC)c1 ZINC000025861300 568785723 /nfs/dbraw/zinc/78/57/23/568785723.db2.gz LDOWYGGCUXFVPY-HXUWFJFHSA-N 1 0 442.560 4.495 50 0 IIAARO COc1cc(NC(=O)N2CCC[C@H](C[N@@H+]3CCc4ccccc4C3)C2)cc(OC)c1OC ZINC000015679536 568806100 /nfs/dbraw/zinc/80/61/00/568806100.db2.gz BIKDOUBJCKSDMG-GOSISDBHSA-N 1 0 439.556 4.015 50 0 IIAARO Cc1ccc2ccc3cc(C(=O)NCCC[NH+]4CCN(c5ccc(F)cc5)CC4)[nH]c3c2n1 ZINC000085577759 568825388 /nfs/dbraw/zinc/82/53/88/568825388.db2.gz UUYRQDCEKPIYNK-UHFFFAOYSA-N 1 0 445.542 4.106 50 0 IIAARO Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)[N@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)c(C)c1 ZINC000015987200 568861943 /nfs/dbraw/zinc/86/19/43/568861943.db2.gz NOGABQKHFOYBGO-AFXVXQJMSA-N 1 0 428.532 4.434 50 0 IIAARO CN(CCCc1nc(-c2cccc(C(F)(F)F)c2)no1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000012946974 568871322 /nfs/dbraw/zinc/87/13/22/568871322.db2.gz SRTALXONHQZMPT-UHFFFAOYSA-N 1 0 443.429 4.057 50 0 IIAARO Cc1cccc2[nH]c(CN(C)Cc3cccc(OC[C@H](O)C[NH+]4CCCCCC4)c3)nc21 ZINC000053537534 568877014 /nfs/dbraw/zinc/87/70/14/568877014.db2.gz PSCSLHSPMBDSSY-JOCHJYFZSA-N 1 0 436.600 4.119 50 0 IIAARO CCOc1ccc(N2C(=O)C[C@H](N3CCC[C@@H](c4nc5ccccc5s4)C3)C2=O)cc1 ZINC000229482638 568886555 /nfs/dbraw/zinc/88/65/55/568886555.db2.gz HMTASVQDFLQKID-UZLBHIALSA-N 1 0 435.549 4.207 50 0 IIAARO C[C@H](C(=O)Nc1cccc(Br)c1)[N@@H+]1CCC[C@@H](C(=O)Nc2ccccc2)C1 ZINC000027573409 568905448 /nfs/dbraw/zinc/90/54/48/568905448.db2.gz KELYDPDZFFHFEC-HZPDHXFCSA-N 1 0 430.346 4.127 50 0 IIAARO COc1ccc2cc([C@@]3(C)NC(=O)N(CN4CCC[C@H]4c4cccs4)C3=O)ccc2c1 ZINC000239358418 568911403 /nfs/dbraw/zinc/91/14/03/568911403.db2.gz NGIVPLBWISRNAL-GBXCKJPGSA-N 1 0 435.549 4.472 50 0 IIAARO CN(c1ccc(NC(=O)N2CCCC[C@@H]([NH+]3CCN(C)CC3)C2)cc1F)C1CCCCC1 ZINC000089382617 568921318 /nfs/dbraw/zinc/92/13/18/568921318.db2.gz UBCWHYYNRVPWDZ-JOCHJYFZSA-N 1 0 445.627 4.228 50 0 IIAARO COc1ccc(C[N@@H+](Cc2ccc(F)cc2)C[C@H](O)COCc2ccccc2)cc1OC ZINC000036095990 568951562 /nfs/dbraw/zinc/95/15/62/568951562.db2.gz RATOQEKEFVVXLQ-DEOSSOPVSA-N 1 0 439.527 4.423 50 0 IIAARO CCNC(=O)N(CC[NH+]1CCCCC1)Cc1csc(COc2cccc(C)c2C)n1 ZINC000036116622 568955786 /nfs/dbraw/zinc/95/57/86/568955786.db2.gz SYEBPIDNDVIAQB-UHFFFAOYSA-N 1 0 430.618 4.356 50 0 IIAARO Cc1onc(-c2ccc(Br)s2)c1C(=O)NCCC[NH+]1CCCCCC1 ZINC000064820204 568967005 /nfs/dbraw/zinc/96/70/05/568967005.db2.gz AXFWJUUOLOJRML-UHFFFAOYSA-N 1 0 426.380 4.470 50 0 IIAARO CC(C)NC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169678932 568990182 /nfs/dbraw/zinc/99/01/82/568990182.db2.gz LZQUGPRWUMASCB-IRLDBZIGSA-N 1 0 431.502 4.093 50 0 IIAARO CC(C)CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](C)O ZINC000169680068 568990748 /nfs/dbraw/zinc/99/07/48/568990748.db2.gz PROUWLVYZDGUOS-XMSQKQJNSA-N 1 0 448.604 4.121 50 0 IIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@@H](C)O ZINC000036309241 568995851 /nfs/dbraw/zinc/99/58/51/568995851.db2.gz DQMWZDUHGVKYEW-XXBNENTESA-N 1 0 444.641 4.469 50 0 IIAARO COCCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)C[C@H](O)Cc1ccccc1 ZINC000036312938 568998126 /nfs/dbraw/zinc/99/81/26/568998126.db2.gz UPOLCRHCCZTQSW-XMMPIXPASA-N 1 0 449.595 4.384 50 0 IIAARO COc1ccc([C@H]2CC(c3cccc(C)c3)=NN2C(=O)C[NH+]2CCC(C)CC2)c(OC)c1 ZINC000036343427 569080494 /nfs/dbraw/zinc/08/04/94/569080494.db2.gz BYBGQRBHVBOVKH-XMMPIXPASA-N 1 0 435.568 4.422 50 0 IIAARO CN1C(=O)c2ccccc2[C@@H](C(=O)NCC[N@H+](C)C2CCCCC2)[C@@H]1c1cccs1 ZINC000006875498 569095176 /nfs/dbraw/zinc/09/51/76/569095176.db2.gz GCIJTONOPNGJLN-YADHBBJMSA-N 1 0 425.598 4.039 50 0 IIAARO Cc1ccccc1Oc1nccnc1SCC(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000065111151 569106386 /nfs/dbraw/zinc/10/63/86/569106386.db2.gz KTJMPIHUKFDLPY-UHFFFAOYSA-N 1 0 426.586 4.146 50 0 IIAARO O=C(c1ccnc(N2CC[NH2+][C@@H](c3ccccc3)C2)c1)N1CCC(Cc2ccccc2)CC1 ZINC000065255912 569122952 /nfs/dbraw/zinc/12/29/52/569122952.db2.gz BYGRZSDLPIGLFD-AREMUKBSSA-N 1 0 440.591 4.327 50 0 IIAARO CC(C)[NH+]1CCN(C(=O)C2CCN(c3nc4ccc(-c5ccccc5)nc4s3)CC2)CC1 ZINC000065272091 569128904 /nfs/dbraw/zinc/12/89/04/569128904.db2.gz OPDMYDVKRVAMNJ-UHFFFAOYSA-N 1 0 449.624 4.127 50 0 IIAARO Cc1ccc(C)c(NC(=O)NCCC[NH+]2CCN(c3ccc(Br)cc3)CC2)c1 ZINC000002871188 569177424 /nfs/dbraw/zinc/17/74/24/569177424.db2.gz YOJCVUXXYDVLLN-UHFFFAOYSA-N 1 0 445.405 4.400 50 0 IIAARO Cc1cccc(-c2nc(NCC[NH+]3CCCCC3)nc3nn(Cc4ccccc4)c(N)c32)c1 ZINC000037375920 569185453 /nfs/dbraw/zinc/18/54/53/569185453.db2.gz RZEBOQMLACXIDL-UHFFFAOYSA-N 1 0 441.583 4.330 50 0 IIAARO Cc1cccc(C)c1C(=O)N1CCC([NH+]2CCN(c3ncccc3C(F)(F)F)CC2)CC1 ZINC000252494258 569187770 /nfs/dbraw/zinc/18/77/70/569187770.db2.gz NPXZIMPALRFCRX-UHFFFAOYSA-N 1 0 446.517 4.144 50 0 IIAARO Cc1nn(C(C)(C)C)c2nc(C)c(CCC(=O)NC[C@@H]3CC[N@@H+](CC(C)C)C3)c(C)c12 ZINC000013366420 569289909 /nfs/dbraw/zinc/28/99/09/569289909.db2.gz RNYCNMKCBHEQOO-FQEVSTJZSA-N 1 0 427.637 4.138 50 0 IIAARO CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c12 ZINC000079189642 569327932 /nfs/dbraw/zinc/32/79/32/569327932.db2.gz CQXPWLJFBAUNHT-LEWJYISDSA-N 1 0 440.584 4.204 50 0 biogenic IIAARO O=C([C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12)N1CC[NH+](C2CCCCC2)CC1 ZINC000020138948 569336083 /nfs/dbraw/zinc/33/60/83/569336083.db2.gz SLIZCCINQZPUTQ-CLJLJLNGSA-N 1 0 443.591 4.000 50 0 IIAARO C[C@H]1C[C@@H](NC(=O)COc2ccc(Oc3ccccn3)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000095408997 569365204 /nfs/dbraw/zinc/36/52/04/569365204.db2.gz YJOAPKMPADYJON-UNMCSNQZSA-N 1 0 431.536 4.422 50 0 IIAARO CS[C@@H]1CN([C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]1[NH+]1CCCC1 ZINC000095941525 569375422 /nfs/dbraw/zinc/37/54/22/569375422.db2.gz OUWAVVYBOMYYLB-AFAVFJNCSA-N 1 0 435.943 4.197 50 0 IIAARO O=C(NCc1ccc(F)cc1)[C@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000096457212 569400821 /nfs/dbraw/zinc/40/08/21/569400821.db2.gz FUUKPPZRNLTKLV-AHWVRZQESA-N 1 0 447.529 4.144 50 0 IIAARO CCOc1ccc(CC(=O)N2CCC([N@@H+]3CCC[C@@H]3COCc3ccccc3)CC2)cc1 ZINC000225630768 569406232 /nfs/dbraw/zinc/40/62/32/569406232.db2.gz PNCGJVMKSFRMSD-RUZDIDTESA-N 1 0 436.596 4.300 50 0 IIAARO Cc1ccccc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057251288 569430145 /nfs/dbraw/zinc/43/01/45/569430145.db2.gz PXRXBAVNIWWISC-UHFFFAOYSA-N 1 0 444.604 4.444 50 0 IIAARO CN(CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1ccc(F)cc1 ZINC000057315375 569430998 /nfs/dbraw/zinc/43/09/98/569430998.db2.gz CGDJDMGWMPWMRL-UHFFFAOYSA-N 1 0 446.570 4.218 50 0 IIAARO O=C(NCC[NH+]1CCCC1)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)S2 ZINC000003589354 569454512 /nfs/dbraw/zinc/45/45/12/569454512.db2.gz JTUJFJNTGOSPIY-DEDYPNTBSA-N 1 0 427.957 4.251 50 0 IIAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000008861995 569480075 /nfs/dbraw/zinc/48/00/75/569480075.db2.gz IUDZVAYLYRJRMA-QFIPXVFZSA-N 1 0 430.508 4.073 50 0 IIAARO O=C(NC[C@@H](c1ccsc1)[NH+]1CCCCCC1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008894050 569483680 /nfs/dbraw/zinc/48/36/80/569483680.db2.gz CJOXCHFYERPTEF-SFHVURJKSA-N 1 0 439.503 4.439 50 0 IIAARO C[N@H+](Cc1ccccc1NC(=O)CNC(=O)NCc1ccc(F)cc1)C1CCCCC1 ZINC000040057948 569484601 /nfs/dbraw/zinc/48/46/01/569484601.db2.gz OQGFVIGCMWEMII-UHFFFAOYSA-N 1 0 426.536 4.028 50 0 IIAARO CNC(=O)c1ccc(C[N@H+](C[C@H](O)Cn2c3ccccc3c3ccccc32)C2CC2)cc1 ZINC000040059679 569484765 /nfs/dbraw/zinc/48/47/65/569484765.db2.gz RDZYDJVFWAEOEP-QFIPXVFZSA-N 1 0 427.548 4.180 50 0 IIAARO O=C(NCC1CC[NH+](C2CCSCC2)CC1)c1cc(Br)ccc1Cl ZINC000244975176 569496729 /nfs/dbraw/zinc/49/67/29/569496729.db2.gz IFBPSNPFBPKACZ-UHFFFAOYSA-N 1 0 431.827 4.440 50 0 IIAARO COc1cc(C(=O)N(CC[NH+](C)C)c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000009604121 569551812 /nfs/dbraw/zinc/55/18/12/569551812.db2.gz MKIAFZACZSDSFE-UHFFFAOYSA-N 1 0 443.569 4.147 50 0 IIAARO Cc1nn(-c2ccccc2Cl)c2nc(C)cc(C(=O)NC[C@@H]3CC[N@@H+](CC(C)C)C3)c12 ZINC000009610392 569552543 /nfs/dbraw/zinc/55/25/43/569552543.db2.gz LJJBMNXNPINERA-SFHVURJKSA-N 1 0 439.991 4.398 50 0 IIAARO CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009612444 569552850 /nfs/dbraw/zinc/55/28/50/569552850.db2.gz JWTQCVWAAYGGOM-GBXCKJPGSA-N 1 0 437.584 4.108 50 0 IIAARO CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C[N@H+](C)[C@@H]1CCCc2ccccc21 ZINC000009812387 569569110 /nfs/dbraw/zinc/56/91/10/569569110.db2.gz COWYEQSELHOPFX-LJQANCHMSA-N 1 0 434.367 4.400 50 0 IIAARO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[NH2+][C@@H](c1ccccc1)C(C)C ZINC000009836617 569570744 /nfs/dbraw/zinc/57/07/44/569570744.db2.gz RHYYDFKYQFNIKI-XMMPIXPASA-N 1 0 443.613 4.095 50 0 IIAARO Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc(F)c1)N(CCC[NH+](C)C)C3=O ZINC000010233080 569579447 /nfs/dbraw/zinc/57/94/47/569579447.db2.gz JNXYGZYOXBQTPE-FQEVSTJZSA-N 1 0 428.891 4.391 50 0 IIAARO C[NH+](C)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000000626529 193861169 /nfs/dbraw/zinc/86/11/69/193861169.db2.gz XUBJEDZHBUPBKL-CYBMUJFWSA-N 1 0 426.152 4.242 50 0 in-vitro IIAARO C[C@H]([NH2+]C[C@@H](c1cccs1)c1c[nH]c2ccccc21)C(=O)N1CC(=O)Nc2ccccc21 ZINC000009579412 132322138 /nfs/dbraw/zinc/32/21/38/132322138.db2.gz HVPMQMJDUJEFQU-QFBILLFUSA-N 1 0 444.560 4.325 50 0 IIAARO C[C@H]([NH2+]C[C@@H](c1c[nH]c2ccccc21)c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 ZINC000009782269 132328908 /nfs/dbraw/zinc/32/89/08/132328908.db2.gz PGRLJYCUTGFIBC-GHTZIAJQSA-N 1 0 438.531 4.263 50 0 IIAARO CC(C)Cc1cc(CN2CCC[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)[nH]n1 ZINC000020783434 519432255 /nfs/dbraw/zinc/43/22/55/519432255.db2.gz CEEOKCFMFMFOFF-QHCPKHFHSA-N 1 0 449.565 4.414 50 0 IIAARO CC(C)[NH+]1CCC(N2CCN(Cc3ccc(-c4ccccc4Cl)o3)C[C@@H]2CCO)CC1 ZINC000020599092 519669998 /nfs/dbraw/zinc/66/99/98/519669998.db2.gz MUNPOHATVIWYMF-NRFANRHFSA-N 1 0 446.035 4.341 50 0 IIAARO CCCC(=O)N(CCC(C)C)Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1 ZINC000034834435 519862522 /nfs/dbraw/zinc/86/25/22/519862522.db2.gz PWFXGRFMPFUUAU-UHFFFAOYSA-N 1 0 443.611 4.246 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)CSc3nccn3-c3cccc(C)c3C)cc2)CC1 ZINC000012525740 521698398 /nfs/dbraw/zinc/69/83/98/521698398.db2.gz OGCYAOZGBMFHFY-UHFFFAOYSA-N 1 0 449.624 4.362 50 0 IIAARO COc1cc(/C=C/C[NH+]2CCC(Oc3ccccc3C(=O)N3CCCC3)CC2)ccc1O ZINC000012703843 521941236 /nfs/dbraw/zinc/94/12/36/521941236.db2.gz LHFXJLHYZNZFSO-VOTSOKGWSA-N 1 0 436.552 4.193 50 0 IIAARO COc1cc(NC(=O)CC[C@H]2CCC[N@H+](Cc3ccc(F)c(OC)c3)C2)cc(OC)c1 ZINC000012714085 522655169 /nfs/dbraw/zinc/65/51/69/522655169.db2.gz MSRNULIQIBVDIP-QGZVFWFLSA-N 1 0 430.520 4.482 50 0 IIAARO COCc1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCC[N@H+]24)ccc1OC ZINC000012301751 522938885 /nfs/dbraw/zinc/93/88/85/522938885.db2.gz ZBMWBZXTMONHKT-XTJBDQBJSA-N 1 0 440.971 4.433 50 0 IIAARO COc1ccc(-c2noc(CN3CC[NH+](Cc4cccc5ccccc54)CC3)n2)cc1OC ZINC000022797332 523288814 /nfs/dbraw/zinc/28/88/14/523288814.db2.gz MIHAXZBDCANLOS-UHFFFAOYSA-N 1 0 444.535 4.225 50 0 IIAARO CO[C@@H](C(=O)Nc1ccnn1C1CC[NH+](Cc2cccc(C(C)=O)c2)CC1)c1ccccc1 ZINC000012302846 523334744 /nfs/dbraw/zinc/33/47/44/523334744.db2.gz SSNRMMIIRZDYQU-RUZDIDTESA-N 1 0 446.551 4.249 50 0 IIAARO COCCN(CC1CC[NH+](Cc2ccccc2F)CC1)C(=O)c1cc(CC(C)C)on1 ZINC000012595660 523687476 /nfs/dbraw/zinc/68/74/76/523687476.db2.gz ULAYPRLDDJEYRY-UHFFFAOYSA-N 1 0 431.552 4.013 50 0 IIAARO COCCN(Cc1csc(C(C)=O)c1)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000012429687 523772292 /nfs/dbraw/zinc/77/22/92/523772292.db2.gz OBOGXSPKNLANBL-HXUWFJFHSA-N 1 0 426.626 4.279 50 0 IIAARO C[NH+]1CCN(CCCNC(=O)c2[nH]c3ccccc3c2Sc2ccc(Cl)cc2)CC1 ZINC000020466664 523896645 /nfs/dbraw/zinc/89/66/45/523896645.db2.gz ONGWUDVQHZOCKN-UHFFFAOYSA-N 1 0 443.016 4.340 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+]([C@@H](C)COc3ccccc3)CC2)c(Cl)c1 ZINC000012373284 523925772 /nfs/dbraw/zinc/92/57/72/523925772.db2.gz HJGGBYRBTNYRIE-SFHVURJKSA-N 1 0 446.975 4.027 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+](Cc3c[nH]c4ccccc34)CC2)c(Cl)c1 ZINC000012472501 523926713 /nfs/dbraw/zinc/92/67/13/523926713.db2.gz JTKBFHMTQBLIHI-UHFFFAOYSA-N 1 0 441.959 4.241 50 0 IIAARO C[NH+]1CCN(c2nc3c(-c4cccc(C(F)(F)F)c4)nnn3c3ccc(Cl)cc32)CC1 ZINC000020859570 523928119 /nfs/dbraw/zinc/92/81/19/523928119.db2.gz UZWYJPODRCHMRM-UHFFFAOYSA-N 1 0 446.864 4.369 50 0 IIAARO COc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[NH+]2[C@@H](C)CCC[C@@H]2C)cc1 ZINC000020686928 524021742 /nfs/dbraw/zinc/02/17/42/524021742.db2.gz YTSPECJUINQHAL-ZYLNGJIFSA-N 1 0 449.595 4.162 50 0 IIAARO COc1ccc(CNCc2cc(F)ccc2F)cc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012764263 524073138 /nfs/dbraw/zinc/07/31/38/524073138.db2.gz ORZREBNLGNCKCQ-QFIPXVFZSA-N 1 0 448.554 4.269 50 0 IIAARO Cc1cccc(CN(C(=O)C2CCCC2)c2ccc(CC(=O)NCC[NH+]3CCCC3)cc2)c1 ZINC000034680114 524364638 /nfs/dbraw/zinc/36/46/38/524364638.db2.gz WFEBBECIPJREDS-UHFFFAOYSA-N 1 0 447.623 4.473 50 0 IIAARO C[C@H](CNC(=O)Cc1cccs1)Oc1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000012247920 524388632 /nfs/dbraw/zinc/38/86/32/524388632.db2.gz XVOKTLZAIQJWDT-OAQYLSRUSA-N 1 0 449.620 4.197 50 0 IIAARO Cc1cc(C)n(Cc2cccc(C(=O)N(C)[C@@H]3CCC[N@@H+](C4Cc5ccccc5C4)C3)c2)n1 ZINC000012755998 524540380 /nfs/dbraw/zinc/54/03/80/524540380.db2.gz GHMWHOMYKKYLSI-AREMUKBSSA-N 1 0 442.607 4.252 50 0 IIAARO COc1ccccc1[C@H](CNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)[NH+]1CCCC1 ZINC000022680616 524792944 /nfs/dbraw/zinc/79/29/44/524792944.db2.gz NISCNXLZSJKHOJ-QHCPKHFHSA-N 1 0 448.542 4.076 50 0 IIAARO Cc1ccccc1CC[NH+]1CCC(CN(C(=O)CCCn2cncn2)C2CCCC2)CC1 ZINC000012759578 525109208 /nfs/dbraw/zinc/10/92/08/525109208.db2.gz HJYFJMXALDDRQZ-UHFFFAOYSA-N 1 0 437.632 4.093 50 0 IIAARO C[C@H](NC(=S)Nc1cccc(Br)c1)[C@H](c1ccccc1)N1CC[NH+](C)CC1 ZINC000022031413 525276272 /nfs/dbraw/zinc/27/62/72/525276272.db2.gz SVUPCISOJZVYMW-OXJNMPFZSA-N 1 0 447.446 4.113 50 0 IIAARO C[C@@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)c1cccc(Cl)c1 ZINC000012796046 525409316 /nfs/dbraw/zinc/40/93/16/525409316.db2.gz CWNKNHHGRJVXRD-SJKOYZFVSA-N 1 0 425.838 4.297 50 0 IIAARO Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000023913739 525841417 /nfs/dbraw/zinc/84/14/17/525841417.db2.gz RPNIYSJTRSZQON-UHFFFAOYSA-N 1 0 437.547 4.264 50 0 IIAARO COc1cccc(C[NH+]2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1 ZINC000012437424 525933267 /nfs/dbraw/zinc/93/32/67/525933267.db2.gz WHNNTTMERJKMAC-UHFFFAOYSA-N 1 0 431.536 4.064 50 0 IIAARO Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CC[NH+](Cc3cccc(F)c3)CC2)n(C)n1 ZINC000012129988 526225655 /nfs/dbraw/zinc/22/56/55/526225655.db2.gz HCALXJOOWWYLQT-VWLOTQADSA-N 1 0 448.586 4.463 50 0 IIAARO O=C(CC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NCCCc1ccncc1 ZINC000020906111 526495499 /nfs/dbraw/zinc/49/54/99/526495499.db2.gz MBEJAVWIJMWJNE-RUZDIDTESA-N 1 0 433.527 4.296 50 0 IIAARO O=C(c1cc(-c2cccnc2)n(-c2ccc(F)cc2)n1)N1CC[NH+](C2CCCCC2)CC1 ZINC000035482337 526593832 /nfs/dbraw/zinc/59/38/32/526593832.db2.gz RVIAREPFDNUPDK-UHFFFAOYSA-N 1 0 433.531 4.164 50 0 IIAARO Cc1nonc1CN(C)C(=O)c1ccc(OC2CC[NH+](CC(C)(C)C)CC2)c(Cl)c1 ZINC000012315542 526701701 /nfs/dbraw/zinc/70/17/01/526701701.db2.gz AHZVVCLTYYSLQT-UHFFFAOYSA-N 1 0 434.968 4.193 50 0 IIAARO O=C(c1ccc(OC2CC[NH+](Cc3cccn3-c3ccccn3)CC2)cc1)N1CCCC1 ZINC000012448592 526708528 /nfs/dbraw/zinc/70/85/28/526708528.db2.gz GIFMJLXAWGIBRP-UHFFFAOYSA-N 1 0 430.552 4.152 50 0 IIAARO O=C(C[NH+]1CCCCC1)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1 ZINC000012583027 526737724 /nfs/dbraw/zinc/73/77/24/526737724.db2.gz BNXICWKUACGJJZ-UHFFFAOYSA-N 1 0 445.485 4.328 50 0 IIAARO O=C(c1nc2sccn2c1C[N@@H+]1CCC[C@@H](c2nc3ccccc3o2)C1)N1CCCC1 ZINC000020776017 526917998 /nfs/dbraw/zinc/91/79/98/526917998.db2.gz NOUSONOWJGVTFI-MRXNPFEDSA-N 1 0 435.553 4.153 50 0 IIAARO Cn1c(SCC[NH+]2CCCCC2)nnc1C1CCN(Cc2c(F)cccc2F)CC1 ZINC000012212233 527085435 /nfs/dbraw/zinc/08/54/35/527085435.db2.gz IFXOICTYFSWWTG-UHFFFAOYSA-N 1 0 435.588 4.051 50 0 IIAARO O=C(Nc1ccc(-c2cc[nH]n2)cc1)[C@@H]1CCC[N@H+](Cc2cccc(-n3cccn3)c2)C1 ZINC000012433678 527138557 /nfs/dbraw/zinc/13/85/57/527138557.db2.gz GJDIHJPVGCGJCD-OAQYLSRUSA-N 1 0 426.524 4.113 50 0 IIAARO O=C(Cc1ccc(N2CCC([NH2+]Cc3cccc(F)c3)CC2)cc1)NCc1ccccc1 ZINC000012155392 527236019 /nfs/dbraw/zinc/23/60/19/527236019.db2.gz UDQUJHYEEPCOLH-UHFFFAOYSA-N 1 0 431.555 4.443 50 0 IIAARO O=C(Cn1c2ccccc2nc1-c1cscn1)NCc1ccccc1C[NH+]1CCCC1 ZINC000009730847 527360472 /nfs/dbraw/zinc/36/04/72/527360472.db2.gz RTRAJPLXZFYTCC-UHFFFAOYSA-N 1 0 431.565 4.072 50 0 IIAARO O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCC[N@H+](Cc2ccc3nonc3c2)C1 ZINC000012307974 527433769 /nfs/dbraw/zinc/43/37/69/527433769.db2.gz YRSAQZQQNBTXLY-GOSISDBHSA-N 1 0 429.480 4.261 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21 ZINC000022407050 527531616 /nfs/dbraw/zinc/53/16/16/527531616.db2.gz AODQPNYWAZRQLT-RPBOFIJWSA-N 1 0 445.607 4.163 50 0 IIAARO CCCCC(=O)Nc1ccc2c(c1)nc(CC[NH+]1CCN(c3ccc(C)cc3)CC1)n2C ZINC000005339903 534956659 /nfs/dbraw/zinc/95/66/59/534956659.db2.gz PYVAHOSFAWUCCR-UHFFFAOYSA-N 1 0 433.600 4.375 50 0 IIAARO Cc1ccc(S(=O)(=O)N(C[C@@H](O)C[NH+](CC(C)C)CC(C)C)c2cccc(C)c2)cc1 ZINC000002204342 555757793 /nfs/dbraw/zinc/75/77/93/555757793.db2.gz ZLGXDOQMZOQKQJ-DEOSSOPVSA-N 1 0 446.657 4.474 50 0 IIAARO Cc1ccc(CN(C(=O)C2CC2)c2ccc(CC(=O)NCC[NH+]3CCCCC3)cc2)cc1 ZINC000034679785 555790143 /nfs/dbraw/zinc/79/01/43/555790143.db2.gz VGYDZNPJMHQJGE-UHFFFAOYSA-N 1 0 433.596 4.083 50 0 IIAARO O=C(Nc1ccc(N2CCC[N@@H+](Cc3cccc(F)c3)CC2)nc1)c1cc(F)cc(F)c1 ZINC000034681931 555815610 /nfs/dbraw/zinc/81/56/10/555815610.db2.gz HMLZRZGLHILFID-UHFFFAOYSA-N 1 0 440.469 4.464 50 0 IIAARO Cc1ccc(-n2nc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)nc2-c2ccoc2)cc1 ZINC000034911254 555923616 /nfs/dbraw/zinc/92/36/16/555923616.db2.gz VROHXXMVKVCCEO-UHFFFAOYSA-N 1 0 441.535 4.230 50 0 IIAARO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@H]1c1ccccc1)c1ccccc1 ZINC000013941827 556338953 /nfs/dbraw/zinc/33/89/53/556338953.db2.gz NLVWPVWDPAJGIL-CIPQKONYSA-O 1 0 439.322 4.010 50 0 IIAARO OCCOc1cccc(CN(Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)c1 ZINC000011665345 556345699 /nfs/dbraw/zinc/34/56/99/556345699.db2.gz GAURDHUVBCTIRB-RUZDIDTESA-N 1 0 437.628 4.500 50 0 IIAARO O=C(NCc1ccccn1)c1ccc(OC2CC[NH+](C3Cc4ccccc4C3)CC2)cc1 ZINC000011665010 556345741 /nfs/dbraw/zinc/34/57/41/556345741.db2.gz KGVYZAPVOABOTQ-UHFFFAOYSA-N 1 0 427.548 4.022 50 0 IIAARO COc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1 ZINC000011818093 556360556 /nfs/dbraw/zinc/36/05/56/556360556.db2.gz KTOHRJCMWLSQBX-XMMPIXPASA-N 1 0 435.612 4.032 50 0 IIAARO CCOc1cccc(C[NH+]2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)c1 ZINC000011844022 556367190 /nfs/dbraw/zinc/36/71/90/556367190.db2.gz RFXLYYHMPUWNTQ-VWLOTQADSA-N 1 0 448.567 4.445 50 0 IIAARO C[C@@H]1C[N@H+](CCC(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)Cc2ccccc2O1 ZINC000011880539 556372459 /nfs/dbraw/zinc/37/24/59/556372459.db2.gz GGZLIRQXXJGBPR-GOSISDBHSA-N 1 0 428.960 4.383 50 0 IIAARO COc1cc(CN2C(=O)CC[C@@H]3C[N@@H+](Cc4ccc(C)cc4)CC[C@@H]32)cc(OC)c1OC ZINC000011881818 556373216 /nfs/dbraw/zinc/37/32/16/556373216.db2.gz DHOZHHLMPOHHDN-YADHBBJMSA-N 1 0 438.568 4.034 50 0 IIAARO O=C(/C=C/c1ccc(F)c(F)c1)NC[C@@H]1CCC2(CC[NH+](Cc3ccccc3F)CC2)O1 ZINC000011882402 556373608 /nfs/dbraw/zinc/37/36/08/556373608.db2.gz MEDMKTJUIWJRKK-IEJURRBGSA-N 1 0 444.497 4.447 50 0 IIAARO CN(CC1CC[NH+](CCc2cccc(C(F)(F)F)c2)CC1)C(=O)[C@H]1Cc2ccccc2O1 ZINC000012057788 556394994 /nfs/dbraw/zinc/39/49/94/556394994.db2.gz RHSQRVJZLYPKHH-HSZRJFAPSA-N 1 0 446.513 4.422 50 0 IIAARO CC1(C)[C@H](OC[C@@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@]2(C)CC[C@H]1C2 ZINC000229982506 556415944 /nfs/dbraw/zinc/41/59/44/556415944.db2.gz CUOSKCZUEOACLV-XHRGMSINSA-N 1 0 440.550 4.420 50 0 IIAARO CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](CCc1ccccc1)CC2 ZINC000014534058 556422243 /nfs/dbraw/zinc/42/22/43/556422243.db2.gz ZNJIVXWGYSVQNZ-UHFFFAOYSA-N 1 0 448.611 4.012 50 0 IIAARO CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1ccsc1)CC2 ZINC000014534635 556422810 /nfs/dbraw/zinc/42/28/10/556422810.db2.gz SIEMBRIWVIHTIV-UHFFFAOYSA-N 1 0 437.609 4.170 50 0 IIAARO CN1C(=O)N(Cc2ccccc2)C2(CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)C1=O ZINC000014541949 556426181 /nfs/dbraw/zinc/42/61/81/556426181.db2.gz SKFMCKJOZJYJEB-UHFFFAOYSA-N 1 0 431.458 4.134 50 0 IIAARO Cc1cc(NC(=O)C[NH2+][C@@H](c2ccc3c(c2)OCCCO3)C(C)C)n(-c2ccccc2)n1 ZINC000012990970 556428339 /nfs/dbraw/zinc/42/83/39/556428339.db2.gz QQMCTJPRADDJJX-RUZDIDTESA-N 1 0 434.540 4.267 50 0 IIAARO CC(C)(C)C[NH+]1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 ZINC000014741042 556438865 /nfs/dbraw/zinc/43/88/65/556438865.db2.gz PPEBOHCGEFYTTP-UHFFFAOYSA-N 1 0 448.611 4.359 50 0 IIAARO CN1C(=O)N(CCCc2ccncc2)C(=O)C12CC[NH+](Cc1cc3ccccc3s1)CC2 ZINC000014748145 556442289 /nfs/dbraw/zinc/44/22/89/556442289.db2.gz KNFRJFMIFIRVSH-UHFFFAOYSA-N 1 0 448.592 4.158 50 0 IIAARO CC(C)CNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014749860 556443052 /nfs/dbraw/zinc/44/30/52/556443052.db2.gz WGEYMXPSCUCWIO-XUZZJYLKSA-N 1 0 436.596 4.170 50 0 IIAARO Cc1c2cc(F)ccc2oc1C(=O)NC[C@H](c1ccc(Cl)cc1)N1CC[NH+](C)CC1 ZINC000028287445 556447964 /nfs/dbraw/zinc/44/79/64/556447964.db2.gz PPWCBYLXFXLABY-HXUWFJFHSA-N 1 0 429.923 4.252 50 0 IIAARO CC1CC[NH+]([C@@H](CNC(=O)COc2ccc(Br)cc2)c2cccs2)CC1 ZINC000028291517 556450126 /nfs/dbraw/zinc/45/01/26/556450126.db2.gz RITFPBNAONQSNB-SFHVURJKSA-N 1 0 437.403 4.479 50 0 IIAARO CC(C)(C)C[NH+]1CCN(c2cccc3c2C(=O)N(Cc2ccccc2Cl)C3=O)CC1 ZINC000014977687 556469604 /nfs/dbraw/zinc/46/96/04/556469604.db2.gz LIGTYWJAGSKIHC-UHFFFAOYSA-N 1 0 425.960 4.304 50 0 IIAARO O=c1c2c3c(sc2ncn1Cc1cc2ccccc2s1)C[C@H]([NH2+]Cc1ccon1)CC3 ZINC000014996405 556478060 /nfs/dbraw/zinc/47/80/60/556478060.db2.gz OWSBNUNIPHEVQC-OAHLLOKOSA-N 1 0 448.573 4.356 50 0 IIAARO C[NH+](C)Cc1ccc(NC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000029952101 556487352 /nfs/dbraw/zinc/48/73/52/556487352.db2.gz XODDWUYTLLGPMH-UHFFFAOYSA-N 1 0 433.474 4.258 50 0 IIAARO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)NCc2nc(C)cs2)c1 ZINC000015066720 556492972 /nfs/dbraw/zinc/49/29/72/556492972.db2.gz XSRGUQKAIFASSD-UHFFFAOYSA-N 1 0 429.586 4.176 50 0 IIAARO Cc1ccsc1C[NH+]1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1 ZINC000015069179 556494560 /nfs/dbraw/zinc/49/45/60/556494560.db2.gz CYVNVOAULQSFRA-UHFFFAOYSA-N 1 0 449.551 4.314 50 0 IIAARO Cn1c(CCNC(=O)[C@H]2CC23CC[NH+](CC2=CC[C@H]4C[C@@H]2C4(C)C)CC3)nc2ccccc21 ZINC000015071281 556495935 /nfs/dbraw/zinc/49/59/35/556495935.db2.gz QCVVJAYQIIDUBC-FDFHNCONSA-N 1 0 446.639 4.327 50 0 IIAARO Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1C[NH+]1CCC(C(=O)N2CCOCC2)CC1 ZINC000015075554 556499249 /nfs/dbraw/zinc/49/92/49/556499249.db2.gz FTNNSEXTKXPYSI-UHFFFAOYSA-N 1 0 445.563 4.388 50 0 IIAARO COc1cc(C[NH2+]CCCN2CCOCC2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000013566320 556519235 /nfs/dbraw/zinc/51/92/35/556519235.db2.gz TXUUCDVVLDIGAC-UHFFFAOYSA-N 1 0 439.383 4.393 50 0 IIAARO CSc1nnc(CCCNC(=O)c2ccc(C[NH+]3CCCCC3)cc2)n1CC(C)C ZINC000032903485 556539608 /nfs/dbraw/zinc/53/96/08/556539608.db2.gz RLWGBDCBQOMPRJ-UHFFFAOYSA-N 1 0 429.634 4.005 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc(-c2ccc(Br)cc2)n[nH]1 ZINC000015721675 556545374 /nfs/dbraw/zinc/54/53/74/556545374.db2.gz XWRKAEZJECYCCO-UHFFFAOYSA-N 1 0 439.357 4.234 50 0 IIAARO CCSCC[C@@H](C)[N@H+](C)CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000072305337 556552978 /nfs/dbraw/zinc/55/29/78/556552978.db2.gz ODNGNVGNXADKCK-MRXNPFEDSA-N 1 0 443.569 4.070 50 0 IIAARO COc1cc(NC(=O)C[N@H+](CCCO)[C@@H]2CCCc3ccccc32)c(OC)cc1Cl ZINC000072308755 556567475 /nfs/dbraw/zinc/56/74/75/556567475.db2.gz TZNNZXYGIWOCMD-HXUWFJFHSA-N 1 0 432.948 4.058 50 0 IIAARO CCOC[C@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146010 556593916 /nfs/dbraw/zinc/59/39/16/556593916.db2.gz DILLGLRMGMRCSI-RTWAWAEBSA-N 1 0 437.367 4.386 50 0 IIAARO CCOC(=O)CCN(C[C@H]1CCC[N@@H+]1CC)C(=O)c1cnc(-c2ccc(C)cc2C)s1 ZINC000060267300 556601157 /nfs/dbraw/zinc/60/11/57/556601157.db2.gz BDJHLKSIMDPAEI-LJQANCHMSA-N 1 0 443.613 4.307 50 0 IIAARO COc1ccccc1/C=C1\Oc2ccc(C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)cc2NC1=O ZINC000032983738 556602298 /nfs/dbraw/zinc/60/22/98/556602298.db2.gz YSKCTSSWCZGIAR-SNFPTOCBSA-N 1 0 449.551 4.062 50 0 IIAARO CCOC(=O)N1CCC([NH2+][C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(OC)cc2)CC1 ZINC000039393829 556628300 /nfs/dbraw/zinc/62/83/00/556628300.db2.gz LQUYTWDCZZHKFS-NRFANRHFSA-N 1 0 426.561 4.105 50 0 IIAARO CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000016752102 556637828 /nfs/dbraw/zinc/63/78/28/556637828.db2.gz WTFBWQLGLXMUCP-HSZRJFAPSA-N 1 0 434.536 4.387 50 0 IIAARO CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000409414594 556639807 /nfs/dbraw/zinc/63/98/07/556639807.db2.gz NDWWUQFQJJLBKO-UHFFFAOYSA-N 1 0 434.540 4.103 50 0 IIAARO COc1ccc(CNC(=O)[C@@H]2CCC[N@H+](Cc3nc(-c4cccc(C)c4)oc3C)C2)cc1 ZINC000013574580 556698331 /nfs/dbraw/zinc/69/83/31/556698331.db2.gz FEGIRYMCKCJPBY-JOCHJYFZSA-N 1 0 433.552 4.495 50 0 IIAARO COCC[N@@H+]1CC[C@H](CN(C)Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)C1 ZINC000019223692 556716109 /nfs/dbraw/zinc/71/61/09/556716109.db2.gz RBOQJPXOYFELDV-OAQYLSRUSA-N 1 0 436.575 4.387 50 0 IIAARO COCC[N@@H+]1CC[C@@H](CN(C)Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)C1 ZINC000019223689 556716175 /nfs/dbraw/zinc/71/61/75/556716175.db2.gz RBOQJPXOYFELDV-NRFANRHFSA-N 1 0 436.575 4.387 50 0 IIAARO Cc1nn(Cc2ccccc2)c(Cl)c1CN1CCC(C[NH+]2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000060368404 556748793 /nfs/dbraw/zinc/74/87/93/556748793.db2.gz UBEBWXBGIMCBDR-OALUTQOASA-N 1 0 431.024 4.214 50 0 IIAARO CN(C(=O)C[N@@H+]1CCC[C@@H]1Cc1ccc(F)cc1)c1ccccc1C(=O)NCc1ccco1 ZINC000058015467 556754036 /nfs/dbraw/zinc/75/40/36/556754036.db2.gz PEPRLGZFPNNOJX-OAQYLSRUSA-N 1 0 449.526 4.019 50 0 IIAARO O=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCC[N@H+](CCCc2ccccc2)CC1 ZINC000058217219 556772899 /nfs/dbraw/zinc/77/28/99/556772899.db2.gz MZGMJGWRGSILQI-UHFFFAOYSA-N 1 0 428.960 4.282 50 0 IIAARO CC(=O)c1c(C)cc(C)c(C[N@@H+]2CCC[C@H](CNS(=O)(=O)c3ccc(C)cc3)C2)c1C ZINC000058379616 556784372 /nfs/dbraw/zinc/78/43/72/556784372.db2.gz CXEYPIDSWDKHRE-JOCHJYFZSA-N 1 0 442.625 4.313 50 0 IIAARO COc1ccccc1N1CC[NH+]([C@H]2CCCN(C(=O)CCc3cc(C)cc(C)c3)C2)CC1 ZINC000059308031 556797499 /nfs/dbraw/zinc/79/74/99/556797499.db2.gz DVXQWOPSMWOMHZ-DEOSSOPVSA-N 1 0 435.612 4.058 50 0 IIAARO COc1ccc(-n2c(SCC(=O)c3ccc[nH]3)nnc2[C@H](C)N2CCCCC2)cc1 ZINC000005635824 556841043 /nfs/dbraw/zinc/84/10/43/556841043.db2.gz SXWBGHKXNRWQJE-INIZCTEOSA-N 1 0 425.558 4.126 50 0 IIAARO CCC(=O)Nc1ccc(-c2cc(C(=O)NCCC[NH+]3CCCC3)c3ccccc3n2)cc1 ZINC000033106296 556858593 /nfs/dbraw/zinc/85/85/93/556858593.db2.gz YEDOUNUXJUWJEE-UHFFFAOYSA-N 1 0 430.552 4.466 50 0 IIAARO CCCn1c2ccccc2nc(-c2ccc(C(=O)NCC[NH+]3CCCCCC3)cc2)c1=O ZINC000033171756 556882611 /nfs/dbraw/zinc/88/26/11/556882611.db2.gz LEIFWJDHTQISPP-UHFFFAOYSA-N 1 0 432.568 4.079 50 0 IIAARO O=C(Cc1c[nH]c2ccccc12)NCC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1 ZINC000019741848 556884936 /nfs/dbraw/zinc/88/49/36/556884936.db2.gz YJJOETZGLYCTPC-SANMLTNESA-N 1 0 425.532 4.463 50 0 IIAARO Brc1cccc(CN2CCN(C3CC[NH+](Cc4ccccc4)CC3)CC2)c1 ZINC000019788780 556914003 /nfs/dbraw/zinc/91/40/03/556914003.db2.gz AELHAYKHYGKTFK-UHFFFAOYSA-N 1 0 428.418 4.231 50 0 IIAARO Cc1ccc(OCCN2CC[NH+](C[C@@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000019866645 556934429 /nfs/dbraw/zinc/93/44/29/556934429.db2.gz GVGJONSSZLBTJH-HSZRJFAPSA-N 1 0 443.591 4.160 50 0 IIAARO O=C(CN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)NCc1ccccc1Cl ZINC000096839038 556980823 /nfs/dbraw/zinc/98/08/23/556980823.db2.gz ZVNYSQTZYKCJFX-UHFFFAOYSA-N 1 0 431.967 4.344 50 0 IIAARO O=C(Nc1ccc(C[NH+]2CCCC2)cc1)[C@@H]1CCCN(C(=O)c2cccc(Cl)c2)C1 ZINC000046043752 557025095 /nfs/dbraw/zinc/02/50/95/557025095.db2.gz IEWFAVWGCKLVAY-HXUWFJFHSA-N 1 0 425.960 4.427 50 0 IIAARO CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCCO3)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000017297552 557047516 /nfs/dbraw/zinc/04/75/16/557047516.db2.gz DDTIKHYIHUIKAY-UHFFFAOYSA-N 1 0 444.553 4.108 50 0 IIAARO Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)cc12 ZINC000023074754 557061843 /nfs/dbraw/zinc/06/18/43/557061843.db2.gz NYPFHTCDZPEWOW-UHFFFAOYSA-N 1 0 431.565 4.400 50 0 IIAARO CC[C@@H](C)[C@@H](NC(=O)C1CCC(C)CC1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000004778585 557112809 /nfs/dbraw/zinc/11/28/09/557112809.db2.gz SNJNEGRMALSFKO-VJPJIRKWSA-N 1 0 427.633 4.124 50 0 IIAARO C[C@@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)N(Cc1ccco1)Cc1ccccc1 ZINC000049604859 557115155 /nfs/dbraw/zinc/11/51/55/557115155.db2.gz CRGNQXJSQUALGF-FQEVSTJZSA-N 1 0 429.524 4.082 50 0 IIAARO C[C@H]([NH2+]CC(=O)NCCC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000049580914 557115823 /nfs/dbraw/zinc/11/58/23/557115823.db2.gz ZIZYJPLYVMKBJL-FQEVSTJZSA-N 1 0 430.548 4.447 50 0 IIAARO Cc1ccc([C@H]([NH2+]CC(=O)Nc2ccc(CN3CCOCC3)cc2)c2ccccc2)cc1 ZINC000023880942 557122631 /nfs/dbraw/zinc/12/26/31/557122631.db2.gz JMYVIROFLIHDEF-HHHXNRCGSA-N 1 0 429.564 4.145 50 0 IIAARO C[C@@H]([NH2+]CCc1ccc2c(c1)OCCO2)c1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000025686248 557222087 /nfs/dbraw/zinc/22/20/87/557222087.db2.gz LHFCOSXJZHHTIH-OAHLLOKOSA-N 1 0 433.533 4.316 50 0 IIAARO O=C(NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)c1n[nH]c(=O)c2ccccc21 ZINC000026402843 557240756 /nfs/dbraw/zinc/24/07/56/557240756.db2.gz DHUUBCCENSPIPC-UHFFFAOYSA-N 1 0 438.531 4.116 50 0 IIAARO COc1cc(C(=O)NCC(C)(C)[NH+]2CCCCC2)cc(OC)c1OCc1ccccc1 ZINC000027412998 557262063 /nfs/dbraw/zinc/26/20/63/557262063.db2.gz KTIOLATUMCRFNJ-UHFFFAOYSA-N 1 0 426.557 4.277 50 0 IIAARO O=C(C1=C2C(O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCCN12)c1ccc(Cl)cc1 ZINC000101228222 557263719 /nfs/dbraw/zinc/26/37/19/557263719.db2.gz WFQRJRRHQJBZPQ-ODAXIHTASA-N 1 0 444.918 4.328 50 0 IIAARO C[NH+]1CCN([C@H](CNC(=O)COc2ccc(C(C)(C)C)cc2)c2ccc(Cl)cc2)CC1 ZINC000027793289 557274444 /nfs/dbraw/zinc/27/44/44/557274444.db2.gz MDHHFULPLATROQ-HSZRJFAPSA-N 1 0 444.019 4.121 50 0 IIAARO COc1ccc([C@H](c2c(O)cc(C)n(Cc3ccccn3)c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000024023043 557391593 /nfs/dbraw/zinc/39/15/93/557391593.db2.gz MEMRLHPCFNFNGS-RUZDIDTESA-N 1 0 433.552 4.136 50 0 IIAARO CC1(C)CC(NS(=O)(=O)c2cc(Cl)c(Br)cc2Cl)CC(C)(C)[NH2+]1 ZINC000225542915 557739402 /nfs/dbraw/zinc/73/94/02/557739402.db2.gz KRQBJWXZPHQXNM-UHFFFAOYSA-N 1 0 444.222 4.343 50 0 IIAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2C(=S)NC(=O)c1ccc(Br)cc1 ZINC000003262848 562933480 /nfs/dbraw/zinc/93/34/80/562933480.db2.gz PIZSXFVKTPLNGH-HKUYNNGSSA-N 1 0 444.398 4.080 50 0 IIAARO CC[C@H](C(=O)NCCC[NH+]1CCCCCC1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000009289335 562968982 /nfs/dbraw/zinc/96/89/82/562968982.db2.gz FCFIDGAJRPMDQP-LJQANCHMSA-N 1 0 440.613 4.253 50 0 IIAARO COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn(CC[NH+](C)C)c(=N)c32)cc1 ZINC000009353130 562969530 /nfs/dbraw/zinc/96/95/30/562969530.db2.gz SQLSTWVWXOCLOD-JOCHJYFZSA-N 1 0 426.520 4.372 50 0 IIAARO COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn(CC[NH+](C)C)c(=N)c32)cc1 ZINC000009353131 562969537 /nfs/dbraw/zinc/96/95/37/562969537.db2.gz SQLSTWVWXOCLOD-QFIPXVFZSA-N 1 0 426.520 4.372 50 0 IIAARO CC(C)COC[C@@H](O)C[N@@H+](Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104982878 568622727 /nfs/dbraw/zinc/62/27/27/568622727.db2.gz JUIFPDABEWZFMR-XZOQPEGZSA-N 1 0 430.976 4.369 50 0 IIAARO Clc1ccc(-c2nnc(-c3ccc(Br)cc3)nc2N2CC[NH2+]CC2)cc1 ZINC000000978196 568648518 /nfs/dbraw/zinc/64/85/18/568648518.db2.gz QCWXOQIAFRNQMG-UHFFFAOYSA-N 1 0 430.737 4.031 50 0 IIAARO c1cc(CN2CCC([NH+]3CCCCC3)CC2)n(-c2nnc(N3CCCCCC3)s2)c1 ZINC000015728208 568813052 /nfs/dbraw/zinc/81/30/52/568813052.db2.gz WHRZVIFJYIVVAI-UHFFFAOYSA-N 1 0 428.650 4.160 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@@H](CC(C)C)[NH2+][C@@]12C(=O)Nc1ccccc12 ZINC000016026672 568864677 /nfs/dbraw/zinc/86/46/77/568864677.db2.gz SLKDYJURTYHIJA-LPXYKDPNSA-N 1 0 427.932 4.159 50 0 IIAARO Cc1nc(-c2ccc(S(=O)(=O)NC[C@@H](c3csc4ccccc43)N(C)C)cc2)co1 ZINC000575622195 568883053 /nfs/dbraw/zinc/88/30/53/568883053.db2.gz XMVJSZPVJBBXQG-NRFANRHFSA-N 1 0 441.578 4.446 50 0 IIAARO O=C(Nc1ccccc1Oc1ccccc1)N[C@@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1CO ZINC000229849834 568887118 /nfs/dbraw/zinc/88/71/18/568887118.db2.gz KJKUGEAELYWBPP-FYYLOGMGSA-N 1 0 431.536 4.483 50 0 IIAARO Cc1nc(-n2cccc2)cc(N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)[nH+]1 ZINC000090607833 568890395 /nfs/dbraw/zinc/89/03/95/568890395.db2.gz FVORTVJXVJSIQJ-UHFFFAOYSA-N 1 0 437.547 4.056 50 0 IIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1 ZINC000013023420 568902496 /nfs/dbraw/zinc/90/24/96/568902496.db2.gz VKFWBWNIAJBLQH-UHFFFAOYSA-N 1 0 429.564 4.242 50 0 IIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@@H](O)CC ZINC000169680362 568990820 /nfs/dbraw/zinc/99/08/20/568990820.db2.gz NUBJGLANUMUIIK-RBBKRZOGSA-N 1 0 444.641 4.353 50 0 IIAARO CCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@H](O)COC ZINC000036305925 568995432 /nfs/dbraw/zinc/99/54/32/568995432.db2.gz CDZBERIAPSHAJH-FQEVSTJZSA-N 1 0 439.556 4.107 50 0 IIAARO CCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C[C@H](O)COC ZINC000036306292 568995646 /nfs/dbraw/zinc/99/56/46/568995646.db2.gz RFGDCFCMKOHRFG-FQEVSTJZSA-N 1 0 439.556 4.107 50 0 IIAARO CC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)CC(C)C ZINC000036309095 568995764 /nfs/dbraw/zinc/99/57/64/568995764.db2.gz XIYRZRKEMXNQIO-REWPJTCUSA-N 1 0 444.641 4.290 50 0 IIAARO CCC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309141 568995825 /nfs/dbraw/zinc/99/58/25/568995825.db2.gz OPZKSNAVAZBEPP-REWPJTCUSA-N 1 0 444.641 4.434 50 0 IIAARO COC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCCC1)Cc1ccccc1 ZINC000036313003 568998082 /nfs/dbraw/zinc/99/80/82/568998082.db2.gz OZVMLMBJPKQGPJ-QHCPKHFHSA-N 1 0 435.568 4.341 50 0 IIAARO Cn1cc(CC[NH+]2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)c2cccnc21 ZINC000065164908 569112920 /nfs/dbraw/zinc/11/29/20/569112920.db2.gz GPEQQPYPKMIMKE-UHFFFAOYSA-N 1 0 444.623 4.309 50 0 IIAARO CCCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21 ZINC000065322156 569136611 /nfs/dbraw/zinc/13/66/11/569136611.db2.gz RWMZEGMEADDZHX-UHFFFAOYSA-N 1 0 439.991 4.490 50 0 IIAARO Fc1ccccc1[C@@H](c1nc(-c2cccc(C[NH+]3CCCCC3)c2)no1)N1CCOCC1 ZINC000170606741 569144343 /nfs/dbraw/zinc/14/43/43/569144343.db2.gz VADRVJONMHBEOQ-QHCPKHFHSA-N 1 0 436.531 4.283 50 0 IIAARO CN(C(=O)OC(C)(C)C)[C@]1(c2ccccc2Cl)CCCC[C@H]1[NH2+]Cc1nncn1C ZINC000170606814 569144616 /nfs/dbraw/zinc/14/46/16/569144616.db2.gz CBIBEWORTBLNID-GCJKJVERSA-N 1 0 433.984 4.263 50 0 IIAARO C[NH+](C)CCN(C(=O)CN1C(=O)CSc2ccccc21)c1cccc(Cl)c1Cl ZINC000170610485 569145057 /nfs/dbraw/zinc/14/50/57/569145057.db2.gz TUEFAKLTCJTOSB-UHFFFAOYSA-N 1 0 438.380 4.027 50 0 IIAARO COc1ccc(SCC(=O)N(CC[NH+](C)C)c2nc3c(cc(F)cc3F)s2)cc1 ZINC000010219154 569153620 /nfs/dbraw/zinc/15/36/20/569153620.db2.gz WYOBCIORDLHKBB-UHFFFAOYSA-N 1 0 437.537 4.270 50 0 IIAARO COc1ccc(CC(=O)N[C@@H](C)[C@H](c2cccs2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016891195 569165701 /nfs/dbraw/zinc/16/57/01/569165701.db2.gz CXFQUJKJPAFMSN-RXFWQSSRSA-N 1 0 449.620 4.367 50 0 IIAARO C[C@@H](NC(=O)Cc1ccc(F)cc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1 ZINC000016891189 569165801 /nfs/dbraw/zinc/16/58/01/569165801.db2.gz RXNBHGVAWGBWGV-CLOONOSVSA-N 1 0 437.584 4.498 50 0 IIAARO Cc1cc(Cl)ccc1Nc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc2c1cnn2C ZINC000017011251 569170453 /nfs/dbraw/zinc/17/04/53/569170453.db2.gz SJXRMCVCHPFYDS-UHFFFAOYSA-N 1 0 447.974 4.391 50 0 IIAARO Cc1cccc(NC(=O)[C@@H]2CCC[N@H+](C[C@@H](O)COc3ccc(-c4ccccc4)cc3)C2)n1 ZINC000195529359 569204225 /nfs/dbraw/zinc/20/42/25/569204225.db2.gz GVNMHVVYSJLPOU-DNQXCXABSA-N 1 0 445.563 4.147 50 0 IIAARO CC(=O)N[C@H](CC(=O)NCc1ccccc1C[N@H+]1C[C@H](C)C[C@H](C)C1)c1cccs1 ZINC000195529228 569204246 /nfs/dbraw/zinc/20/42/46/569204246.db2.gz VMSBKEVHWJULOK-KGVIQGDOSA-N 1 0 427.614 4.110 50 0 IIAARO COc1ccc(-n2c(NCCC[NH+](C)C)nc3sc4c(c3c2=O)CCCCC4)cc1 ZINC000002230419 569210377 /nfs/dbraw/zinc/21/03/77/569210377.db2.gz PGUTZPHFDGFHHF-UHFFFAOYSA-N 1 0 426.586 4.088 50 0 IIAARO S=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000253392698 569264294 /nfs/dbraw/zinc/26/42/94/569264294.db2.gz MHCVGVIBPMDMFM-OAQYLSRUSA-N 1 0 429.033 4.047 50 0 IIAARO CC1CC[NH+]([C@H](CNC(=O)CCc2nc(-c3cccs3)no2)c2cccs2)CC1 ZINC000027574540 569273795 /nfs/dbraw/zinc/27/37/95/569273795.db2.gz APAOVKHWJALBJJ-MRXNPFEDSA-N 1 0 430.599 4.382 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)COc1ccc2c(C)cc(=O)oc2c1)c1ccccc1Cl ZINC000013039088 569307832 /nfs/dbraw/zinc/30/78/32/569307832.db2.gz FVKUHIMLUWWISB-OAQYLSRUSA-N 1 0 442.943 4.333 50 0 IIAARO COc1ccc(C[NH2+]C2(c3cccc(Br)c3)CCOCC2)c(OC)c1OC ZINC000078803139 569318969 /nfs/dbraw/zinc/31/89/69/569318969.db2.gz HDZQOSMJTFOARB-UHFFFAOYSA-N 1 0 436.346 4.270 50 0 IIAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cccs2)C1 ZINC000020116018 569335095 /nfs/dbraw/zinc/33/50/95/569335095.db2.gz MMXTVPSXLXVUFL-OVNVTHAWSA-N 1 0 439.625 4.143 50 0 IIAARO O=C([C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12)N1CC[NH+](C2CCCCC2)CC1 ZINC000020138946 569336112 /nfs/dbraw/zinc/33/61/12/569336112.db2.gz SLIZCCINQZPUTQ-IZZNHLLZSA-N 1 0 443.591 4.000 50 0 IIAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)N[C@@H]3CCC[C@H](C)[C@H]3C)cc12 ZINC000020153716 569353583 /nfs/dbraw/zinc/35/35/83/569353583.db2.gz WUHRWVTZXWAERM-YRISNDGFSA-N 1 0 425.646 4.406 50 0 IIAARO CC[NH+](CC)CCCNC(=O)CN1c2ccccc2S/C(=C/c2ccc(C)cc2)C1=O ZINC000020181247 569355291 /nfs/dbraw/zinc/35/52/91/569355291.db2.gz HVUKLFJHFOSFNE-HAVVHWLPSA-N 1 0 437.609 4.323 50 0 IIAARO C[C@@H](Cc1ccc2ccccc2c1)NC(=O)N[C@H](CN1CC[NH+](C)CC1)c1ccccc1 ZINC000095348915 569361680 /nfs/dbraw/zinc/36/16/80/569361680.db2.gz WPSDIQQDGGFJGF-HFZDXXHNSA-N 1 0 430.596 4.059 50 0 IIAARO CCOc1cc(C[NH2+]CC2([C@H](C)CCO)CCC2)ccc1OCC(=O)Nc1ccccc1 ZINC000095463562 569370309 /nfs/dbraw/zinc/37/03/09/569370309.db2.gz FJKYDYYJYSVYJU-HXUWFJFHSA-N 1 0 440.584 4.381 50 0 IIAARO COc1ccc([C@@H]2[C@H](C[NH2+][C@H](C)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)CCN2C)cc1 ZINC000095995582 569378642 /nfs/dbraw/zinc/37/86/42/569378642.db2.gz UDPPIVFUNBNKIB-LCKKVJLRSA-N 1 0 431.621 4.313 50 0 IIAARO O=C(NCc1ccccc1C[N@H+]1CCC[C@@H]1CO)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl ZINC000096007059 569379498 /nfs/dbraw/zinc/37/94/98/569379498.db2.gz QQJLRDKXZYPOCO-HLAWJBBLSA-N 1 0 433.379 4.370 50 0 IIAARO COc1ccc([C@H](O)CC[NH+]2CCN(c3ccccc3SC(C)C)CC2)cc1OC ZINC000096026822 569380796 /nfs/dbraw/zinc/38/07/96/569380796.db2.gz QILJOKMXYKKLKG-OAQYLSRUSA-N 1 0 430.614 4.450 50 0 IIAARO COc1ccc(C[NH+]2CCC(NC(=O)CCCc3c[nH]c4ccccc34)CC2)cc1OC ZINC000096116076 569383640 /nfs/dbraw/zinc/38/36/40/569383640.db2.gz XXERRCYWDFYJEZ-UHFFFAOYSA-N 1 0 435.568 4.289 50 0 biogenic IIAARO Cc1ccc(CN2c3ccc(C)cc3OC[C@@H]2CC(=O)NCCC[NH+]2CCCCC2)cc1 ZINC000096323041 569395019 /nfs/dbraw/zinc/39/50/19/569395019.db2.gz VLISWMDTTHKFFC-DEOSSOPVSA-N 1 0 435.612 4.453 50 0 IIAARO COc1ccc(Br)cc1/C=C\C(=O)NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000096402987 569400460 /nfs/dbraw/zinc/40/04/60/569400460.db2.gz MYHODZKYHLJXFC-VOCYLRNQSA-N 1 0 433.346 4.407 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)NCc1ccc(NC(=O)C(C)C)cc1)c1cccc(OC)c1 ZINC000031031374 569452679 /nfs/dbraw/zinc/45/26/79/569452679.db2.gz IIDUOPALQJMWIX-QHCPKHFHSA-N 1 0 440.588 4.172 50 0 IIAARO C[NH+](C)Cc1ccc(-c2ccccc2CNC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)cc1 ZINC000031079277 569453288 /nfs/dbraw/zinc/45/32/88/569453288.db2.gz KGOWOOFTFPLCIF-HSZRJFAPSA-N 1 0 431.511 4.297 50 0 IIAARO CC[NH+](CC)CCOc1ccc(NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1 ZINC000031941227 569458477 /nfs/dbraw/zinc/45/84/77/569458477.db2.gz WZBPHYXGPAEVTG-UHFFFAOYSA-N 1 0 443.551 4.453 50 0 IIAARO Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000008388622 569462736 /nfs/dbraw/zinc/46/27/36/569462736.db2.gz CJJGHVZDHLKNKS-FQEVSTJZSA-N 1 0 426.948 4.362 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)[NH+]2CCCC2)cc1 ZINC000008707908 569470615 /nfs/dbraw/zinc/47/06/15/569470615.db2.gz BOVOZWZKCPXOPN-JOCHJYFZSA-N 1 0 433.508 4.107 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)CSc3nc(C)c(Cc4ccccc4)[nH]3)cc2)CC1 ZINC000008720178 569471492 /nfs/dbraw/zinc/47/14/92/569471492.db2.gz HYRRVXFADMOSDV-UHFFFAOYSA-N 1 0 449.624 4.182 50 0 IIAARO C[NH+](C)CCNC(=O)c1ccc(Cn2c3cnccc3nc2SCc2ccccc2)cc1 ZINC000008913486 569485305 /nfs/dbraw/zinc/48/53/05/569485305.db2.gz FUDAGPCASJFGNB-UHFFFAOYSA-N 1 0 445.592 4.063 50 0 IIAARO COc1cccc(C[N@H+](C[C@@H](O)COC(C)C)C[C@H]2CC(c3ccc(Cl)cc3)=NO2)c1 ZINC000245328423 569503928 /nfs/dbraw/zinc/50/39/28/569503928.db2.gz OJLKOOAHACFCBL-FYYLOGMGSA-N 1 0 446.975 4.130 50 0 IIAARO COc1ccc([C@H](CNC(=O)Cn2c3ccccc3nc2C(F)(F)F)[NH+]2CCCC2)cc1 ZINC000009127864 569505270 /nfs/dbraw/zinc/50/52/70/569505270.db2.gz XNPNLOSGCOACJC-FQEVSTJZSA-N 1 0 446.473 4.017 50 0 IIAARO C[NH+](C)CCCN(C(=O)COc1ccccc1)c1nc2ccc(Br)cc2s1 ZINC000009151893 569507679 /nfs/dbraw/zinc/50/76/79/569507679.db2.gz ODTIAMWIPOLIHZ-UHFFFAOYSA-N 1 0 448.386 4.423 50 0 IIAARO CCOc1ccc(C[NH2+]Cc2cccn2-c2nnc(N3CCCCCC3)s2)cc1OC ZINC000009265795 569517434 /nfs/dbraw/zinc/51/74/34/569517434.db2.gz BWOSABSRAYURIM-UHFFFAOYSA-N 1 0 441.601 4.406 50 0 IIAARO O=C(NC[C@H](c1cccc(Cl)c1)[NH+]1CCCC1)[C@@H]1CCCN1C(=O)C1CCCCC1 ZINC000069951232 569525352 /nfs/dbraw/zinc/52/53/52/569525352.db2.gz RQODADFKLQHMFW-FCHUYYIVSA-N 1 0 432.008 4.164 50 0 IIAARO CN(C(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1)C1CC[NH+](CCc2ccncc2)CC1 ZINC000070038449 569529335 /nfs/dbraw/zinc/52/93/35/569529335.db2.gz OXIXMWBFDLHHNS-FCHUYYIVSA-N 1 0 442.401 4.113 50 0 IIAARO C[NH+](C)CCCN(C(=O)Cc1ccc2c(c1)OCO2)c1nc2ccc(Cl)cc2s1 ZINC000009520978 569544405 /nfs/dbraw/zinc/54/44/05/569544405.db2.gz ZZPOOOYTIOYYIP-UHFFFAOYSA-N 1 0 431.945 4.206 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)c1ccccc1Cl ZINC000009536183 569545559 /nfs/dbraw/zinc/54/55/59/569545559.db2.gz XKKKPDRIWWKYJO-AUUYWEPGSA-N 1 0 430.936 4.264 50 0 IIAARO O=C(Nc1ccc(C[NH+]2CCCC2)cc1)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O ZINC000009608966 569552250 /nfs/dbraw/zinc/55/22/50/569552250.db2.gz VMQSBQXKSUAQJP-SANMLTNESA-N 1 0 439.559 4.488 50 0 IIAARO CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C[NH2+]C2(c3ccccc3)CCC2)c1 ZINC000010032798 569577312 /nfs/dbraw/zinc/57/73/12/569577312.db2.gz BCUYVFXQDQRQIE-UHFFFAOYSA-N 1 0 449.576 4.119 50 0 IIAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)Cc1csc(-c2ccsc2)n1 ZINC000036394770 569583932 /nfs/dbraw/zinc/58/39/32/569583932.db2.gz SDFBIPAVFVZENN-UHFFFAOYSA-N 1 0 439.610 4.744 50 0 IIAARO O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC[NH+]1CCC(c2cccs2)CC1 ZINC000077104226 569585578 /nfs/dbraw/zinc/58/55/78/569585578.db2.gz RARJYMOTBBZJMU-UHFFFAOYSA-N 1 0 432.533 4.066 50 0 IIAARO COc1ccc(-c2c(C)nn3c2nc(C)cc3N2CC[NH+](C3CCCCC3)CC2)cc1OC ZINC000009410730 132316135 /nfs/dbraw/zinc/31/61/35/132316135.db2.gz JVWNHCZOGIBMPC-UHFFFAOYSA-N 1 0 449.599 4.485 50 0 IIAARO C[C@H]([NH2+]C[C@H](c1cccs1)c1c[nH]c2ccccc21)C(=O)N1CC(=O)Nc2ccccc21 ZINC000009579415 132322126 /nfs/dbraw/zinc/32/21/26/132322126.db2.gz HVPMQMJDUJEFQU-LPHOPBHVSA-N 1 0 444.560 4.325 50 0 IIAARO CC(=O)c1cccc(C[NH+]2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)c1 ZINC000012449249 518421488 /nfs/dbraw/zinc/42/14/88/518421488.db2.gz SETNEMCPEDZTMK-UHFFFAOYSA-N 1 0 433.596 4.230 50 0 IIAARO CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1cc(F)cc(F)c1)C3 ZINC000020600285 519765004 /nfs/dbraw/zinc/76/50/04/519765004.db2.gz DSHXCVUHCIYFAY-GOSISDBHSA-N 1 0 447.551 4.198 50 0 IIAARO CC1(C)CC(NC(=O)COc2ccc3c(c2)oc(=O)cc3-c2ccccc2)CC(C)(C)[NH2+]1 ZINC000012661789 520285102 /nfs/dbraw/zinc/28/51/02/520285102.db2.gz VJKDHMJNMQQWTI-UHFFFAOYSA-N 1 0 434.536 4.264 50 0 biogenic IIAARO CCOC(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](Cc2cc(OC)c(O)c(OC)c2)CC1 ZINC000014974090 520463271 /nfs/dbraw/zinc/46/32/71/520463271.db2.gz FBGGUGOXSSGVSV-UHFFFAOYSA-N 1 0 447.959 4.451 50 0 IIAARO CC[NH+](CC)CCn1c(=O)c2sc3nc(C)cc(COC)c3c2nc1-c1ccccc1 ZINC000012411648 520714429 /nfs/dbraw/zinc/71/44/29/520714429.db2.gz MTRPUZQKWKWEJR-UHFFFAOYSA-N 1 0 436.581 4.470 50 0 IIAARO CCOC(=O)C[C@H](NC(=O)N1CCC(C[NH+]2C[C@H](C)C[C@@H](C)C2)CC1)c1ccccc1 ZINC000021718228 520887553 /nfs/dbraw/zinc/88/75/53/520887553.db2.gz BDYBUTZKYMFESG-VIZSFHNOSA-N 1 0 429.605 4.080 50 0 IIAARO CCC(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3ccc(C)s3)CC2)[C@H]1OCCOC ZINC000012167737 521184368 /nfs/dbraw/zinc/18/43/68/521184368.db2.gz MXNDVRDMVMHMBQ-RPWUZVMVSA-N 1 0 442.625 4.203 50 0 IIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccccc1)=N2 ZINC000035372790 521585539 /nfs/dbraw/zinc/58/55/39/521585539.db2.gz LVBDKGIMEYXRDL-UHFFFAOYSA-N 1 0 442.535 4.350 50 0 IIAARO CCOC(=O)c1nc2onc(C)c2c(NCC2CC[NH+](Cc3ccccc3Cl)CC2)n1 ZINC000021646348 521599761 /nfs/dbraw/zinc/59/97/61/521599761.db2.gz DSNIQZWFOMGUPL-UHFFFAOYSA-N 1 0 443.935 4.080 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)C[C@@H]3c4ccccc4C=CN3C(C)=O)cc2C)CC1 ZINC000012805908 521698406 /nfs/dbraw/zinc/69/84/06/521698406.db2.gz KAEPNLSVAKAZCD-RUZDIDTESA-N 1 0 432.568 4.040 50 0 IIAARO CCN1CCc2c(sc3nc(Cc4ccccc4)nc(N4CC[NH+](C(C)C)CC4)c23)C1 ZINC000035892925 521724804 /nfs/dbraw/zinc/72/48/04/521724804.db2.gz HXVGFRGYTXXWCO-UHFFFAOYSA-N 1 0 435.641 4.191 50 0 IIAARO COC(=O)c1ccccc1C(=O)N(CC[NH+](C)C)c1nc2c(ccc(Cl)c2C)s1 ZINC000022664366 522256433 /nfs/dbraw/zinc/25/64/33/522256433.db2.gz OUDNFVYIAMIHDX-UHFFFAOYSA-N 1 0 431.945 4.253 50 0 IIAARO COC[C@@H]1CCCCN1C(=O)c1cc(OC)ccc1OC1CC[NH+](C2CCCC2)CC1 ZINC000012707146 522442668 /nfs/dbraw/zinc/44/26/68/522442668.db2.gz CDNIGKCHRYJVNE-FQEVSTJZSA-N 1 0 430.589 4.122 50 0 IIAARO COc1cc(CNCc2cccc(F)c2F)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000012303968 522466203 /nfs/dbraw/zinc/46/62/03/522466203.db2.gz UNJWGLBDTJNPGM-OAQYLSRUSA-N 1 0 448.554 4.267 50 0 IIAARO COC[C@H]1CCCCN1C(=O)c1cc(OC)ccc1OC1CC[NH+](C2CCCC2)CC1 ZINC000012707151 522820246 /nfs/dbraw/zinc/82/02/46/522820246.db2.gz CDNIGKCHRYJVNE-HXUWFJFHSA-N 1 0 430.589 4.122 50 0 IIAARO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@@H+]2CCCN(C(C)=O)CC2)cc1F ZINC000012709745 523245479 /nfs/dbraw/zinc/24/54/79/523245479.db2.gz XINZYBCXGCOLLM-UHFFFAOYSA-N 1 0 436.531 4.050 50 0 IIAARO COc1ccc(-n2cc(C[NH2+][C@@H](CC(C)C)C(N)=O)c(-c3ccccc3Cl)n2)cc1 ZINC000012373537 523329391 /nfs/dbraw/zinc/32/93/91/523329391.db2.gz KKAXVGIOHGVONB-NRFANRHFSA-N 1 0 426.948 4.191 50 0 IIAARO COCCN(CC1CC[NH+](Cc2ccccc2OC)CC1)C(=O)c1ccc(F)cc1Cl ZINC000012202490 523688432 /nfs/dbraw/zinc/68/84/32/523688432.db2.gz VYAHXKOTKUTBEB-UHFFFAOYSA-N 1 0 448.966 4.489 50 0 IIAARO CCc1c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(=O)cc(C)n1Cc1ccc(C)o1 ZINC000012191565 523691552 /nfs/dbraw/zinc/69/15/52/523691552.db2.gz IPVUYLZFSGBWPN-UHFFFAOYSA-N 1 0 447.579 4.063 50 0 IIAARO COc1ccc(C(=O)NC[C@H]2c3cc(OC)c(OC)cc3CCN2Cc2ccccc2)cc1 ZINC000036041025 523709706 /nfs/dbraw/zinc/70/97/06/523709706.db2.gz CGJSAXVESLDUNR-DEOSSOPVSA-N 1 0 446.547 4.242 50 0 IIAARO COc1ccc(CCC(=O)N(C)CC2CC[NH+](CCc3cccc(F)c3)CC2)cc1OC ZINC000012432199 523915442 /nfs/dbraw/zinc/91/54/42/523915442.db2.gz HWEPZGVBXZUQCG-UHFFFAOYSA-N 1 0 442.575 4.189 50 0 IIAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CSc2nc3ccccc3s2)CC1 ZINC000032970924 523925069 /nfs/dbraw/zinc/92/50/69/523925069.db2.gz QEIWJKFWYQVTBB-UHFFFAOYSA-N 1 0 433.002 4.432 50 0 IIAARO COc1ccc(CC[N@@H+](Cc2ccccc2)C[C@@H](O)COc2cccc(C)c2)cc1OC ZINC000034077531 523942372 /nfs/dbraw/zinc/94/23/72/523942372.db2.gz RWAPDDZKWZBSNX-XMMPIXPASA-N 1 0 435.564 4.497 50 0 IIAARO COc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1 ZINC000012465077 524029315 /nfs/dbraw/zinc/02/93/15/524029315.db2.gz MJPRLFSUKLTXAY-LJQANCHMSA-N 1 0 426.557 4.021 50 0 IIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)CC1CCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000035399175 524101290 /nfs/dbraw/zinc/10/12/90/524101290.db2.gz UQEBHQFFAGSMHT-GOSISDBHSA-N 1 0 435.012 4.355 50 0 IIAARO COc1cccc2c1OCC(CN1CCC[C@@H]([NH+]3CCN(c4ccccc4C)CC3)C1)=C2 ZINC000020472667 524235152 /nfs/dbraw/zinc/23/51/52/524235152.db2.gz HTDYHDOZAPDHPG-XMMPIXPASA-N 1 0 433.596 4.066 50 0 IIAARO COc1cccc2sc(N(CCC[NH+](C)C)C(=O)COc3ccc(Cl)cc3)nc21 ZINC000012140977 524262145 /nfs/dbraw/zinc/26/21/45/524262145.db2.gz KORYSINRSCHIAA-UHFFFAOYSA-N 1 0 433.961 4.322 50 0 IIAARO COc1ccccc1C[NH+]1CCC2(CC[C@H](CNC(=O)c3ccccc3SC)O2)CC1 ZINC000012135732 524449531 /nfs/dbraw/zinc/44/95/31/524449531.db2.gz JPOGQAHAXWRWQI-HXUWFJFHSA-N 1 0 440.609 4.361 50 0 IIAARO Cc1ccc(C[NH+]2CCN(c3cccc4c3C(=O)N([C@H](C)c3nccs3)C4=O)CC2)cc1 ZINC000012217596 524462871 /nfs/dbraw/zinc/46/28/71/524462871.db2.gz WDZUCQDHRFFHME-GOSISDBHSA-N 1 0 446.576 4.131 50 0 IIAARO C[C@@H](CCc1c[nH]c2ccccc12)[NH+]1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2C ZINC000014732736 524523386 /nfs/dbraw/zinc/52/33/86/524523386.db2.gz SJNLGDHEPPCLFD-FQEVSTJZSA-N 1 0 444.579 4.418 50 0 IIAARO Cc1cc(C)n(CC[NH2+]Cc2cc3ccc(F)cc3n(Cc3ccccc3Cl)c2=O)n1 ZINC000011881718 524529961 /nfs/dbraw/zinc/52/99/61/524529961.db2.gz TUVJDYFEKZXODU-UHFFFAOYSA-N 1 0 438.934 4.445 50 0 IIAARO C[C@@H](CCn1cccn1)[NH+]1CCC(CCC(=O)NCc2cccc(C(F)(F)F)c2)CC1 ZINC000012315950 524549171 /nfs/dbraw/zinc/54/91/71/524549171.db2.gz XLRVUZLOUKUTPM-SFHVURJKSA-N 1 0 436.522 4.489 50 0 IIAARO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)NC2Cc3ccccc3C2)c1 ZINC000012835171 524926479 /nfs/dbraw/zinc/92/64/79/524926479.db2.gz AUBOZBNTMAGEHP-UHFFFAOYSA-N 1 0 434.580 4.378 50 0 IIAARO Cc1cc(N(C)C2CCCCC2)nc(SCc2cccc(C(=O)NCC[NH+](C)C)c2)n1 ZINC000036029338 525026311 /nfs/dbraw/zinc/02/63/11/525026311.db2.gz GIDIRXLGDWIAME-UHFFFAOYSA-N 1 0 441.645 4.138 50 0 IIAARO C[C@H](NC(=S)Nc1ccc(Br)cc1)[C@@H](c1ccccc1)N1CC[NH+](C)CC1 ZINC000022031377 525277336 /nfs/dbraw/zinc/27/73/36/525277336.db2.gz BBNVNNBGIQAVNB-JXFKEZNVSA-N 1 0 447.446 4.113 50 0 IIAARO COc1ccc([C@H](CNC(=O)[C@H](C)Oc2ccc(Br)cc2)[NH+]2CCCC2)cc1 ZINC000012930903 525357244 /nfs/dbraw/zinc/35/72/44/525357244.db2.gz GWWIBRFSRCTQIQ-KKSFZXQISA-N 1 0 447.373 4.178 50 0 IIAARO COc1ccc([C@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)[NH+]2CCCCC2)cc1OC ZINC000021098361 525380466 /nfs/dbraw/zinc/38/04/66/525380466.db2.gz MQZBGDMDRWHZJC-XMMPIXPASA-N 1 0 438.524 4.096 50 0 IIAARO C[C@@H](NC(=S)Nc1cccc(Br)c1)[C@@H](c1ccccc1)N1CC[NH+](C)CC1 ZINC000022031410 525386894 /nfs/dbraw/zinc/38/68/94/525386894.db2.gz SVUPCISOJZVYMW-UZLBHIALSA-N 1 0 447.446 4.113 50 0 IIAARO Cc1ccc([C@H](CN2CCOCC2)[NH2+]CC(=O)Nc2ccccc2Oc2ccccc2)cc1 ZINC000022786858 525955037 /nfs/dbraw/zinc/95/50/37/525955037.db2.gz YZFUPDCJFNBNRO-VWLOTQADSA-N 1 0 445.563 4.389 50 0 IIAARO Cc1noc(-c2ccc(C)c(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2)c1C ZINC000020977337 526449827 /nfs/dbraw/zinc/44/98/27/526449827.db2.gz WSJWGTIIWFYQHG-UHFFFAOYSA-N 1 0 439.581 4.210 50 0 IIAARO O=C(NCc1cccc(F)c1)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035870683 526719498 /nfs/dbraw/zinc/71/94/98/526719498.db2.gz IXPQYWBERNZOIL-AZGAKELHSA-N 1 0 447.529 4.144 50 0 IIAARO O=C(NCc1ccccc1F)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035870691 526752809 /nfs/dbraw/zinc/75/28/09/526752809.db2.gz RMMDZNHRORDELP-OZXSUGGESA-N 1 0 447.529 4.144 50 0 IIAARO Cc1nc(N2CCC([NH2+][C@H](Cn3cccn3)c3ccccc3)CC2)nc2ccc(F)cc12 ZINC000012160193 526964891 /nfs/dbraw/zinc/96/48/91/526964891.db2.gz VJGQOVTTWUAPIR-XMMPIXPASA-N 1 0 430.531 4.274 50 0 IIAARO O=C(Cc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2cccc3cnccc32)CC1 ZINC000012302131 527283901 /nfs/dbraw/zinc/28/39/01/527283901.db2.gz PBTDOSQLAUHIMZ-UHFFFAOYSA-N 1 0 425.536 4.450 50 0 IIAARO O=C(Cc1csc(NC(=O)c2ccccc2)n1)NCC1([NH+]2CCCCC2)CCCCC1 ZINC000012750801 527337587 /nfs/dbraw/zinc/33/75/87/527337587.db2.gz QDMMNWJVXNHOCS-UHFFFAOYSA-N 1 0 440.613 4.243 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cnn(-c2cccc(F)c2)c1-n1cccc1 ZINC000020980542 527530494 /nfs/dbraw/zinc/53/04/94/527530494.db2.gz WLZMJKMQTCIDOB-UHFFFAOYSA-N 1 0 443.526 4.197 50 0 IIAARO Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ccc(OC[C@H]4CCCC[N@@H+]4C)cc3)c12 ZINC000036616648 527684065 /nfs/dbraw/zinc/68/40/65/527684065.db2.gz MYKWCCVBQMEYKI-LJQANCHMSA-N 1 0 433.556 4.270 50 0 IIAARO CC[NH+](CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OC(C)C)cc1 ZINC000002377951 555774055 /nfs/dbraw/zinc/77/40/55/555774055.db2.gz QOQSEGKVNVFJDH-HSZRJFAPSA-N 1 0 434.536 4.467 50 0 IIAARO CC(C)CC(=O)N(Cc1cccc(F)c1)c1ccc(CC(=O)NCC[NH+]2CCCC2)cc1 ZINC000034679936 555792764 /nfs/dbraw/zinc/79/27/64/555792764.db2.gz QMFCOWBAORYPHI-UHFFFAOYSA-N 1 0 439.575 4.160 50 0 IIAARO O=C(Nc1ccc(N2CCC[N@@H+](Cc3ccc(F)cc3)CC2)nc1)c1ccc(F)cc1F ZINC000034681903 555815599 /nfs/dbraw/zinc/81/55/99/555815599.db2.gz SLJJPTYWWSWYBL-UHFFFAOYSA-N 1 0 440.469 4.464 50 0 IIAARO COCC(=O)N(CC(C)C)C[C@@H]1C[N@H+](Cc2cccs2)C[C@@H]1c1cccc(OC)c1 ZINC000034740340 555883693 /nfs/dbraw/zinc/88/36/93/555883693.db2.gz MWXVFKPXFQXFIP-NZQKXSOJSA-N 1 0 430.614 4.103 50 0 IIAARO Cc1ccc(CN(Cc2c(C)nn(-c3ccc(F)cc3)c2N2CC[NH+](C)CC2)C2CC2)o1 ZINC000034836478 555914186 /nfs/dbraw/zinc/91/41/86/555914186.db2.gz NRUWCNSYCCULGN-UHFFFAOYSA-N 1 0 437.563 4.138 50 0 IIAARO CCCC[N@H+](CC)CCCNC(=O)C1CCN(c2nc3ccc(OC)cc3s2)CC1 ZINC000004757435 556009738 /nfs/dbraw/zinc/00/97/38/556009738.db2.gz SQXFRFNUVVQDBR-UHFFFAOYSA-N 1 0 432.634 4.150 50 0 IIAARO COc1ccc2nc(N3CCC[C@@H](C(=O)NCCC[N@H+]4C[C@H](C)C[C@H](C)C4)C3)sc2c1 ZINC000004757530 556009999 /nfs/dbraw/zinc/00/99/99/556009999.db2.gz CQICWBGTNIQDSJ-CEXWTWQISA-N 1 0 444.645 4.006 50 0 IIAARO C[C@@H]1C[C@@H](N2CCN(Cc3ccc(Br)cn3)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000097377126 556132098 /nfs/dbraw/zinc/13/20/98/556132098.db2.gz RZZYJTLEPWZAAW-XXBNENTESA-N 1 0 443.433 4.015 50 0 IIAARO Cc1ccc(N(C[C@H](O)C[NH+]2CCCCC2)S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000008731990 556204413 /nfs/dbraw/zinc/20/44/13/556204413.db2.gz MNXIYACIZQNNIN-XMMPIXPASA-N 1 0 438.593 4.190 50 0 IIAARO CCc1ccc([C@H](CNC(=O)CSc2ncnc3sc(C)c(C)c32)[NH+](C)C)cc1 ZINC000032732782 556305588 /nfs/dbraw/zinc/30/55/88/556305588.db2.gz YIEJVCSURXTTNF-SFHVURJKSA-N 1 0 428.627 4.382 50 0 IIAARO Cc1ccccc1C[NH+]1CCC(CN(Cc2cccnc2)C(=O)Cc2ccncc2)CC1 ZINC000011822095 556363398 /nfs/dbraw/zinc/36/33/98/556363398.db2.gz ONNMMGYWZPLVKU-UHFFFAOYSA-N 1 0 428.580 4.269 50 0 IIAARO C[C@H](c1ccncn1)N(C)C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000011839025 556363839 /nfs/dbraw/zinc/36/38/39/556363839.db2.gz RLQVYTJLNGVFPA-OAQYLSRUSA-N 1 0 444.579 4.396 50 0 IIAARO CCc1noc(C)c1C(=O)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000011843250 556366688 /nfs/dbraw/zinc/36/66/88/556366688.db2.gz CLSODSPLSQPSCR-NRFANRHFSA-N 1 0 443.563 4.218 50 0 IIAARO Cc1cccnc1C[C@@H](C)NC(=O)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000011843844 556367052 /nfs/dbraw/zinc/36/70/52/556367052.db2.gz HIGLNQAHUCCQIM-OAQYLSRUSA-N 1 0 444.579 4.189 50 0 IIAARO O=C(CC[C@H]1CCC[N@@H+](CCCC(F)(F)F)C1)N1CCN(Cc2ccccc2)CC1 ZINC000011874441 556370522 /nfs/dbraw/zinc/37/05/22/556370522.db2.gz JTUCQPXOAUHTQE-OAQYLSRUSA-N 1 0 425.539 4.166 50 0 IIAARO COc1ccc(C(=O)NC2CC2)cc1OC1CC[NH+]([C@H](C)Cc2ccccc2F)CC1 ZINC000012049218 556391727 /nfs/dbraw/zinc/39/17/27/556391727.db2.gz FSGBZIBPXNYPOQ-QGZVFWFLSA-N 1 0 426.532 4.201 50 0 IIAARO Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1C[NH2+]CCCN1CCCC1=O ZINC000014239982 556400883 /nfs/dbraw/zinc/40/08/83/556400883.db2.gz WBVPCKUBFURBJI-UHFFFAOYSA-N 1 0 429.779 4.302 50 0 IIAARO CCCC[NH+]1CCN(C(=O)c2ccccc2OCc2nc(-c3ccc(C)cc3)no2)CC1 ZINC000032579179 556404728 /nfs/dbraw/zinc/40/47/28/556404728.db2.gz BDHJYWVKMDDGCZ-UHFFFAOYSA-N 1 0 434.540 4.182 50 0 IIAARO COc1cc2c(cc1OC)CN(C(=O)NC[C@@H](c1cccs1)[NH+]1CCC(C)CC1)CC2 ZINC000032843802 556428954 /nfs/dbraw/zinc/42/89/54/556428954.db2.gz MBFIXGXTYQZPTK-FQEVSTJZSA-N 1 0 443.613 4.306 50 0 IIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](C[C@H]3CC=CCC3)CC2)N1Cc1ccccc1 ZINC000014742421 556439354 /nfs/dbraw/zinc/43/93/54/556439354.db2.gz IQKJXTGTKWGXSQ-QFIPXVFZSA-N 1 0 444.579 4.237 50 0 IIAARO COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CC[NH+](Cc2ccccc2)CC3)cc1 ZINC000014745894 556441122 /nfs/dbraw/zinc/44/11/22/556441122.db2.gz FPWYTTVTKOXQCA-UHFFFAOYSA-N 1 0 449.595 4.193 50 0 IIAARO CC1CC[NH+]([C@H](CNC(=O)COc2ccc(Br)cc2)c2cccs2)CC1 ZINC000028291520 556450111 /nfs/dbraw/zinc/45/01/11/556450111.db2.gz RITFPBNAONQSNB-GOSISDBHSA-N 1 0 437.403 4.479 50 0 IIAARO O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](CC4CCCCC4)CC3)ccc2o1 ZINC000014957771 556463125 /nfs/dbraw/zinc/46/31/25/556463125.db2.gz VWFAAQQGPAFWQA-QFIPXVFZSA-N 1 0 440.584 4.205 50 0 IIAARO COc1ccccc1CC[NH2+]C1CCN(c2cccc(NC(=O)c3cccnc3)c2)CC1 ZINC000014997165 556478321 /nfs/dbraw/zinc/47/83/21/556478321.db2.gz YYJUJTALQRWZPS-UHFFFAOYSA-N 1 0 430.552 4.144 50 0 IIAARO O=C(c1c[nH]c2ccccc12)[C@@H](O)[C@@H](c1ccccc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000015017184 556486580 /nfs/dbraw/zinc/48/65/80/556486580.db2.gz LLVJIEHGRJCBLN-VPUSJEBWSA-N 1 0 425.532 4.275 50 0 IIAARO O=C(CCn1cnc2ccccc21)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000030019526 556489606 /nfs/dbraw/zinc/48/96/06/556489606.db2.gz WISGQPAUKZGTSA-UHFFFAOYSA-N 1 0 439.563 4.387 50 0 IIAARO Cc1nccn1-c1ccc(NC(=O)[C@@H]2CCC[N@H+](Cc3ccc4nsnc4c3)C2)cc1 ZINC000015063791 556491488 /nfs/dbraw/zinc/49/14/88/556491488.db2.gz JSGACFNCXINNLO-GOSISDBHSA-N 1 0 432.553 4.036 50 0 IIAARO CCCC[NH2+]Cc1cc(Br)c(OCC(=O)NCc2ccccc2)c(OC)c1 ZINC000013152824 556492688 /nfs/dbraw/zinc/49/26/88/556492688.db2.gz LVPDPXBDHULISK-UHFFFAOYSA-N 1 0 435.362 4.043 50 0 IIAARO c1c(CN2CCC([NH+]3CCCC3)CC2)c(-c2ccc3c(c2)OCO3)nn1Cc1ccccc1 ZINC000015078559 556500291 /nfs/dbraw/zinc/50/02/91/556500291.db2.gz IHNTVZWQOOMMDK-UHFFFAOYSA-N 1 0 444.579 4.387 50 0 IIAARO COCCC[N@H+](CC(=O)N1CCS[C@H]1c1ccc(OC)cc1)Cc1cc(C)ccc1C ZINC000033436919 556564275 /nfs/dbraw/zinc/56/42/75/556564275.db2.gz ROSVPAITKQQWEB-VWLOTQADSA-N 1 0 442.625 4.425 50 0 IIAARO Cc1cc(N2CCC([N@H+](C)CC(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc(C)n1 ZINC000072308287 556565882 /nfs/dbraw/zinc/56/58/82/556565882.db2.gz YATLELOZPCKZFO-UHFFFAOYSA-N 1 0 429.568 4.300 50 0 IIAARO CCOC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000015962388 556569348 /nfs/dbraw/zinc/56/93/48/556569348.db2.gz JABFXVFSIFONLC-UHFFFAOYSA-N 1 0 446.569 4.354 50 0 IIAARO C[C@@H](CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(Cl)cc1)O2)[NH+]1CCCC1 ZINC000032983654 556603694 /nfs/dbraw/zinc/60/36/94/556603694.db2.gz PESFCXJZQUFUMN-SITPEIFSSA-N 1 0 439.943 4.316 50 0 IIAARO OC[C@]1(Cc2ccc(F)cc2F)CCCN(C2CC[NH+](CCc3ccccc3)CC2)C1 ZINC000011754018 556651402 /nfs/dbraw/zinc/65/14/02/556651402.db2.gz PYGMBZWJEZXOTA-SANMLTNESA-N 1 0 428.567 4.289 50 0 IIAARO CC(C)[NH+](CCn1c(SCc2noc(C(C)(C)C)n2)nc2ccccc2c1=O)C(C)C ZINC000046587515 556676587 /nfs/dbraw/zinc/67/65/87/556676587.db2.gz JMNWLIXEOGYDSJ-UHFFFAOYSA-N 1 0 443.617 4.488 50 0 IIAARO CCOC(=O)C1([C@@H](C)[NH2+]Cc2ccc3c(n2)CCCC3)CCN(C(=O)OC(C)(C)C)CC1 ZINC000252482024 556689825 /nfs/dbraw/zinc/68/98/25/556689825.db2.gz CWVRVKPSRANLMI-GOSISDBHSA-N 1 0 445.604 4.019 50 0 IIAARO O=C(CC[C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1)N1CCN(c2ccccn2)CC1 ZINC000019229176 556717843 /nfs/dbraw/zinc/71/78/43/556717843.db2.gz ASGOESCRDRVRRQ-HXUWFJFHSA-N 1 0 426.992 4.076 50 0 IIAARO O=C(CC[C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1)N1CCN(c2ccccn2)CC1 ZINC000019229175 556717879 /nfs/dbraw/zinc/71/78/79/556717879.db2.gz ASGOESCRDRVRRQ-FQEVSTJZSA-N 1 0 426.992 4.076 50 0 IIAARO Cc1ccccc1N1CC[NH+]([C@H]2CCCN(C(=O)CCc3ccc(F)c(F)c3)C2)CC1 ZINC000055089462 556734034 /nfs/dbraw/zinc/73/40/34/556734034.db2.gz BYHFTQHGXYDQSF-NRFANRHFSA-N 1 0 427.539 4.019 50 0 IIAARO COc1cc(CN(C)Cc2nc(C)cs2)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000055131871 556735609 /nfs/dbraw/zinc/73/56/09/556735609.db2.gz LYHVPHNXZGRYRQ-NRFANRHFSA-N 1 0 447.645 4.096 50 0 IIAARO CCOc1ccccc1Oc1ccc(CNC(=O)NCCC[N@@H+]2CCCC[C@@H]2C)cn1 ZINC000058155735 556762503 /nfs/dbraw/zinc/76/25/03/556762503.db2.gz RYXYZZCCHGBDTN-IBGZPJMESA-N 1 0 426.561 4.336 50 0 IIAARO CSc1nc2nc(-c3ccc(C)cc3)oc2c(N2CC[NH+](CCc3ccncc3)CC2)n1 ZINC000061997359 556763363 /nfs/dbraw/zinc/76/33/63/556763363.db2.gz NHPCDUJEXKEBFJ-UHFFFAOYSA-N 1 0 446.580 4.075 50 0 IIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)[C@H]1COc2ccccc2C1 ZINC000058170337 556768014 /nfs/dbraw/zinc/76/80/14/556768014.db2.gz NFZBXAMTRRDAON-HSZRJFAPSA-N 1 0 427.548 4.199 50 0 IIAARO C[C@@H]1C[N@@H+](CC2CCN(C(=O)c3cc(-c4ccco4)nc4ccccc43)CC2)C[C@H](C)O1 ZINC000058342814 556782126 /nfs/dbraw/zinc/78/21/26/556782126.db2.gz YNHGJBWDMJFRPQ-KDURUIRLSA-N 1 0 433.552 4.456 50 0 IIAARO C[NH+](C)CCN(CCc1ccccc1)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1 ZINC000058440110 556788977 /nfs/dbraw/zinc/78/89/77/556788977.db2.gz WWADIFZLENVUMA-UHFFFAOYSA-N 1 0 436.600 4.341 50 0 IIAARO Cc1cc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nc(N2CCCCC2)[nH+]1 ZINC000064799787 556827233 /nfs/dbraw/zinc/82/72/33/556827233.db2.gz BHJQSBRESRNZCM-UHFFFAOYSA-N 1 0 441.579 4.405 50 0 IIAARO Cc1ccc(NC(=O)CCc2nc(C3=CCN(Cc4ccc(Cl)cc4)CC3)no2)nc1 ZINC000033069230 556850727 /nfs/dbraw/zinc/85/07/27/556850727.db2.gz FWYWHEGTYRXDHJ-UHFFFAOYSA-N 1 0 437.931 4.287 50 0 IIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)[C@@H]3CCCN(c4nc5ccccc5[nH]4)C3)CC2)cc1 ZINC000033071832 556852056 /nfs/dbraw/zinc/85/20/56/556852056.db2.gz BFODXPIHEMQRPR-HSZRJFAPSA-N 1 0 445.611 4.116 50 0 IIAARO CC(=O)c1ccc(OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019834667 556927555 /nfs/dbraw/zinc/92/75/55/556927555.db2.gz IKBDGEHSUOBJMR-SANMLTNESA-N 1 0 444.575 4.036 50 0 IIAARO COc1ccc(-n2nnnc2C2([NH2+]CCc3c(C)[nH]c4ccccc43)CCCCC2)cc1 ZINC000019848383 556930110 /nfs/dbraw/zinc/93/01/10/556930110.db2.gz NTEBSTTVOUOJDR-UHFFFAOYSA-N 1 0 430.556 4.452 50 0 IIAARO O=C(COc1ccc2ccccc2c1)N1CCN(C2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000020065954 556978106 /nfs/dbraw/zinc/97/81/06/556978106.db2.gz FZFFIWHRMIKOQW-UHFFFAOYSA-N 1 0 443.591 4.027 50 0 IIAARO COc1cc(C[NH2+]CCN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000020228371 557001373 /nfs/dbraw/zinc/00/13/73/557001373.db2.gz HMIAMCWGELVPKY-UHFFFAOYSA-N 1 0 425.356 4.003 50 0 IIAARO Cc1cccc(-n2cc(C[N@H+]3CCC[C@@H](c4nncn4C)C3)c(-c3cccc(F)c3)n2)c1 ZINC000020233827 557002030 /nfs/dbraw/zinc/00/20/30/557002030.db2.gz VVVKUNWFEDGICD-HXUWFJFHSA-N 1 0 430.531 4.495 50 0 IIAARO CCN([C@@H]1CC[N@@H+]([C@@H](C)c2ccccc2)C1)S(=O)(=O)c1ccc(OC)c2ncccc12 ZINC000048235258 557046873 /nfs/dbraw/zinc/04/68/73/557046873.db2.gz OVIMEPFOKPMGPG-AZUAARDMSA-N 1 0 439.581 4.090 50 0 IIAARO OCC[C@H]1CN(Cc2cnc(-c3cccc4ccccc43)nc2)CC[N@@H+]1Cc1ccccc1 ZINC000023358711 557087634 /nfs/dbraw/zinc/08/76/34/557087634.db2.gz IBAIJXUUIMOQMS-VWLOTQADSA-N 1 0 438.575 4.366 50 0 IIAARO O=C(c1ccc(-c2nccnc2N2CCCCC2)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000033313142 557098268 /nfs/dbraw/zinc/09/82/68/557098268.db2.gz XOQZBRMEXDLJSR-UHFFFAOYSA-N 1 0 433.600 4.224 50 0 IIAARO COc1ccc([C@@H]([NH2+]CC(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)C(C)C)cc1 ZINC000049590375 557116982 /nfs/dbraw/zinc/11/69/82/557116982.db2.gz NQZKFPQZOFVRRU-SANMLTNESA-N 1 0 449.551 4.242 50 0 IIAARO O=C(c1cccs1)N1CCC(C(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)CC1 ZINC000023881605 557122767 /nfs/dbraw/zinc/12/27/67/557122767.db2.gz NQGPHTXJDWJPPN-UHFFFAOYSA-N 1 0 447.604 4.098 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccccc2NC(=O)c2ccco2)[NH+]2CCCC2)cc1 ZINC000017911559 557128187 /nfs/dbraw/zinc/12/81/87/557128187.db2.gz ZNIQGJZTHTXUOB-QFIPXVFZSA-N 1 0 433.508 4.107 50 0 IIAARO CS(=O)(=O)c1cccc(C(=O)NCc2ccccc2-c2ccc(C[NH+]3CCCC3)cc2)c1 ZINC000024838266 557172693 /nfs/dbraw/zinc/17/26/93/557172693.db2.gz MSEYSZKZSWKJJR-UHFFFAOYSA-N 1 0 448.588 4.283 50 0 IIAARO CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C[N@H+](C)[C@H](C)C1CC1 ZINC000024984682 557185797 /nfs/dbraw/zinc/18/57/97/557185797.db2.gz ACOSYRUVYCJHFF-CQSZACIVSA-N 1 0 446.569 4.278 50 0 IIAARO O=C(N[C@@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)c1ccccc1)c1cccs1 ZINC000025527752 557213068 /nfs/dbraw/zinc/21/30/68/557213068.db2.gz VNAUQCVWSDUZQP-HSZRJFAPSA-N 1 0 433.577 4.000 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)/C=C/c1ccc(N2CCCC2=O)cc1)c1cccc(OC)c1 ZINC000032902754 557317032 /nfs/dbraw/zinc/31/70/32/557317032.db2.gz FTOMYIIHWHUTTF-LXGWOEDASA-N 1 0 435.568 4.035 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)[NH+]2CCCC2)cc1 ZINC000023487266 557363894 /nfs/dbraw/zinc/36/38/94/557363894.db2.gz XXIDCJBBQGGBNX-QHCPKHFHSA-N 1 0 436.531 4.204 50 0 IIAARO O=C(NCC1CC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000104916697 557465206 /nfs/dbraw/zinc/46/52/06/557465206.db2.gz VWOUUVXVJDQPNA-FYYLOGMGSA-N 1 0 443.513 4.095 50 0 IIAARO COCCN(C[C@@H]1C[N@H+](Cc2ccc(C)cc2)C[C@@H]1c1ccc(F)cc1)C(=O)C(C)C ZINC000105051317 557474749 /nfs/dbraw/zinc/47/47/49/557474749.db2.gz JYPNQLAITXMONF-UKILVPOCSA-N 1 0 426.576 4.481 50 0 IIAARO C[NH+](C)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2cc3c(cc2s1)OCCO3 ZINC000012140824 557528252 /nfs/dbraw/zinc/52/82/52/557528252.db2.gz LLXUEPTVHYXWBW-UHFFFAOYSA-N 1 0 437.565 4.155 50 0 IIAARO C[C@@H](C(=O)NCCC[N@@H+]1CCCC[C@@H]1C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000106361766 557528554 /nfs/dbraw/zinc/52/85/54/557528554.db2.gz PMMZAHXHLUYXPI-VQTJNVASSA-N 1 0 438.616 4.037 50 0 IIAARO CC[N@H+](C)Cc1cccc(CNC(=O)Nc2c(C)cccc2-c2nnnn2[C@@H]2C[C@H]2C)c1 ZINC000225680314 557762309 /nfs/dbraw/zinc/76/23/09/557762309.db2.gz ANMBKKVWLORXHL-DYESRHJHSA-N 1 0 433.560 4.003 50 0 IIAARO O=C(COc1ccc(F)cc1Br)NCC1([NH+]2CCCCC2)CCCCC1 ZINC000003311020 562934081 /nfs/dbraw/zinc/93/40/81/562934081.db2.gz AXRGNMSECHVDSQ-UHFFFAOYSA-N 1 0 427.358 4.272 50 0 IIAARO COc1ccc(NC(=O)N[C@H](C)c2c3c(sc2-n2cccc2)C[N@@H+](C)CC3)c(OC)c1 ZINC000008590200 562951540 /nfs/dbraw/zinc/95/15/40/562951540.db2.gz PDKKKGNFXKGJLJ-OAHLLOKOSA-N 1 0 440.569 4.427 50 0 IIAARO CCC[NH+]1CCN(c2nnc(-n3cccc3C(=O)Nc3cc(Cl)ccc3C)s2)CC1 ZINC000008673182 562961134 /nfs/dbraw/zinc/96/11/34/562961134.db2.gz CYFQXHFUXWMEQS-UHFFFAOYSA-N 1 0 444.992 4.075 50 0 IIAARO Cc1cc(CN(C)C(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)on1 ZINC000012299482 562981071 /nfs/dbraw/zinc/98/10/71/562981071.db2.gz IBKZRODZYWFGIB-UHFFFAOYSA-N 1 0 433.552 4.341 50 0 IIAARO FC(F)(F)c1cccc(N2CC[NH+]([C@@H]3CCCN(Cc4cccc5c4OCO5)C3)CC2)c1 ZINC000023374162 568613884 /nfs/dbraw/zinc/61/38/84/568613884.db2.gz LDBZFFJBIMVVAT-OAQYLSRUSA-N 1 0 447.501 4.221 50 0 IIAARO Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@H]1N2C(=O)COc1ccc(N(C)C(=O)C(C)(C)C)cc1 ZINC000104054484 568622292 /nfs/dbraw/zinc/62/22/92/568622292.db2.gz KQAFMCZKNKXFKS-ISKFKSNPSA-N 1 0 449.595 4.217 50 0 IIAARO Cc1cccc(C(=O)NCCCC[NH+]2C[C@@H](C)C[C@H](C)C2)c1I ZINC000048332815 568625652 /nfs/dbraw/zinc/62/56/52/568625652.db2.gz KXYYQUGKBSOWHN-GJZGRUSLSA-N 1 0 428.358 4.088 50 0 IIAARO CCOC(=O)c1c(C)oc2ncnc(NCC3CC[NH+](Cc4ccccc4F)CC3)c21 ZINC000015727298 568812287 /nfs/dbraw/zinc/81/22/87/568812287.db2.gz YQTAOGDWLSWODS-UHFFFAOYSA-N 1 0 426.492 4.171 50 0 IIAARO Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)NCC[N@H+](Cc1ccccc1)C(C)C ZINC000015727618 568812702 /nfs/dbraw/zinc/81/27/02/568812702.db2.gz FZNIAVLEMSTKQE-UHFFFAOYSA-N 1 0 435.572 4.162 50 0 IIAARO C[C@H]([NH2+]CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc2c(c1)CCCC2 ZINC000012942990 568870276 /nfs/dbraw/zinc/87/02/76/568870276.db2.gz DUIMQGOMEYKVQL-HNNXBMFYSA-N 1 0 443.473 4.454 50 0 IIAARO COc1ccc(OC)c(CN2CCN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000012973080 568887347 /nfs/dbraw/zinc/88/73/47/568887347.db2.gz AVKUOUHRFKDGRA-BJMVGYQFSA-N 1 0 434.458 4.080 50 0 IIAARO COc1ccc(-n2c(=O)c3ccccc3nc2SCC[C@@H]2CCCC[N@@H+]2C)cc1OC ZINC000013009585 568899865 /nfs/dbraw/zinc/89/98/65/568899865.db2.gz BUGHFCWYOTYGSN-KRWDZBQOSA-N 1 0 439.581 4.369 50 0 IIAARO C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H](C)[C@H]1N(C)C(=O)c1cnc2c(F)cc(F)cc2c1O ZINC000240278288 568911977 /nfs/dbraw/zinc/91/19/77/568911977.db2.gz DQAUQTUIKBZMFW-MICWEPACSA-N 1 0 439.506 4.447 50 0 IIAARO CCOc1ccc([C@]2(O)CN3CCCCCC3=[N+]2c2ccc(Br)cc2)cc1 ZINC000001909505 568919850 /nfs/dbraw/zinc/91/98/50/568919850.db2.gz XMYXQSQPDNINLS-JOCHJYFZSA-N 1 0 430.366 4.498 50 0 IIAARO Brc1cncc(-c2nc(-c3ccc4c(c3)ncn4CC[NH+]3CCCC3)no2)c1 ZINC000064761131 568952267 /nfs/dbraw/zinc/95/22/67/568952267.db2.gz OKCSFEJQMQPAHY-UHFFFAOYSA-N 1 0 439.317 4.007 50 0 IIAARO COc1cccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H](O)Cc2ccccc2)c1OC ZINC000036103730 568953001 /nfs/dbraw/zinc/95/30/01/568953001.db2.gz NOVWJTGQGJLUPT-JOCHJYFZSA-N 1 0 435.520 4.038 50 0 IIAARO COc1ccc(C2=NO[C@H](C[N@@H+](Cc3cccc(Cl)c3)C[C@@H](O)COC(C)C)C2)cc1 ZINC000036146212 568962171 /nfs/dbraw/zinc/96/21/71/568962171.db2.gz UIFVZWRJBBORRM-GGAORHGYSA-N 1 0 446.975 4.130 50 0 IIAARO CN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[NH+]2CCCCCC2)[C@H]1c1cccs1 ZINC000006725283 568964544 /nfs/dbraw/zinc/96/45/44/568964544.db2.gz RUVHVXDLPJDDCY-FGZHOGPDSA-N 1 0 425.598 4.041 50 0 IIAARO Cc1onc(-c2ccc(Br)s2)c1C(=O)NCCC[N@H+]1CCC[C@H](C)C1 ZINC000064820222 568966933 /nfs/dbraw/zinc/96/69/33/568966933.db2.gz QXDGJTWLGHZQIB-LBPRGKRZSA-N 1 0 426.380 4.326 50 0 IIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](C)O ZINC000036308882 568995687 /nfs/dbraw/zinc/99/56/87/568995687.db2.gz UNCAJBSARARORS-AVRDEDQJSA-N 1 0 430.614 4.079 50 0 IIAARO COc1cccc(Cn2ncc3ccc(C(=O)NCC[C@H](C)[NH+]4CCCCCC4)cc32)c1 ZINC000064955797 568998667 /nfs/dbraw/zinc/99/86/67/568998667.db2.gz NJIAWFYFXSFOGC-FQEVSTJZSA-N 1 0 434.584 4.478 50 0 IIAARO CC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2F)CC1 ZINC000036340393 569078722 /nfs/dbraw/zinc/07/87/22/569078722.db2.gz USPCUGPDMKJPEC-JOCHJYFZSA-N 1 0 434.559 4.075 50 0 IIAARO CCOc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)C2CC[NH+](CC)CC2)cc1 ZINC000006877628 569096061 /nfs/dbraw/zinc/09/60/61/569096061.db2.gz KMDUGMDDTMGGLU-UHFFFAOYSA-N 1 0 425.529 4.332 50 0 IIAARO CC(=O)Nc1ccc(SCC(=O)NCc2ccc(C[N@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000036397452 569100452 /nfs/dbraw/zinc/10/04/52/569100452.db2.gz MDJXRJZBTTULGJ-GOSISDBHSA-N 1 0 425.598 4.285 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)c1c(C)nn(-c2ccc(F)cc2)c1-n1cccc1 ZINC000006940142 569111355 /nfs/dbraw/zinc/11/13/55/569111355.db2.gz JRAWYQQNBUGEKR-UHFFFAOYSA-N 1 0 425.552 4.352 50 0 IIAARO Cc1ccc(-c2ncc(C(=O)NCC[N@@H+]3CCc4ccccc4C3)c(-c3ccncc3)n2)cc1 ZINC000065153920 569112205 /nfs/dbraw/zinc/11/22/05/569112205.db2.gz JGNCHWUDNYFKQN-UHFFFAOYSA-N 1 0 449.558 4.302 50 0 IIAARO CCOC(=O)c1c(C)oc2nc(C)nc(NCC[N@H+](Cc3ccco3)C3CCCC3)c21 ZINC000007001335 569117547 /nfs/dbraw/zinc/11/75/47/569117547.db2.gz NOLVBGMNMOABHG-UHFFFAOYSA-N 1 0 426.517 4.466 50 0 IIAARO COc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)c3cnn(-c4ccccc4)c3C)nc21 ZINC000036642869 569130266 /nfs/dbraw/zinc/13/02/66/569130266.db2.gz HUXAOWHQWHEFLG-UHFFFAOYSA-N 1 0 449.580 4.316 50 0 IIAARO C[C@@H](Oc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)cc2)cn1)c1ccccc1 ZINC000065565681 569139379 /nfs/dbraw/zinc/13/93/79/569139379.db2.gz MJPHEEVYFKBFCL-HXUWFJFHSA-N 1 0 430.552 4.221 50 0 IIAARO CC[C@@](C)(COc1ncccc1Cl)[NH2+]CC(=O)N(C)Cc1ccc(OC(F)F)cc1 ZINC000089942104 569168362 /nfs/dbraw/zinc/16/83/62/569168362.db2.gz PRJJZHVXURKMFF-NRFANRHFSA-N 1 0 441.906 4.132 50 0 IIAARO C[C@@H]1CCCCN1C(=O)c1ccc(CNC(=O)NCCCC[N@H+]2CCC[C@H](C)C2)cc1 ZINC000252452608 569184284 /nfs/dbraw/zinc/18/42/84/569184284.db2.gz QYCFUCZZNWMFKY-LEWJYISDSA-N 1 0 428.621 4.013 50 0 IIAARO COc1cc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc(OC)c1Br ZINC000012989348 569305977 /nfs/dbraw/zinc/30/59/77/569305977.db2.gz VDPOCWAAWKASJA-UHFFFAOYSA-N 1 0 447.373 4.382 50 0 IIAARO O=C(NCCc1ccccc1)c1nnc(-c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)o1 ZINC000013364282 569314204 /nfs/dbraw/zinc/31/42/04/569314204.db2.gz WAJOCMBHIRPAHW-UHFFFAOYSA-N 1 0 438.531 4.267 50 0 IIAARO CN(CCC[N@H+](C)Cc1ccncc1)C(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F ZINC000328591880 569317117 /nfs/dbraw/zinc/31/71/17/569317117.db2.gz FQUZMGWCIQAYAS-UHFFFAOYSA-N 1 0 449.452 4.019 50 0 IIAARO COc1cc(Br)c(C[NH2+]CCNc2ncccc2C(F)(F)F)cc1OC ZINC000079061159 569323885 /nfs/dbraw/zinc/32/38/85/569323885.db2.gz QAHREUSZTFLNQZ-UHFFFAOYSA-N 1 0 434.256 4.082 50 0 IIAARO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)c1cn(Cc2ccccc2)c(=O)c2ccccc12 ZINC000079192837 569328157 /nfs/dbraw/zinc/32/81/57/569328157.db2.gz SJWVKPJGYIXVJM-SQJMNOBHSA-N 1 0 429.564 4.044 50 0 biogenic IIAARO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1ccc(OC)c(Cn2nnc3ccccc32)c1 ZINC000020112102 569334679 /nfs/dbraw/zinc/33/46/79/569334679.db2.gz ZMGLOVRSGSCIJP-VWLOTQADSA-N 1 0 439.519 4.213 50 0 biogenic IIAARO Cc1ccc(Cc2nnc(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)o2)cc1 ZINC000020177425 569354488 /nfs/dbraw/zinc/35/44/88/569354488.db2.gz RZGCEUJETYCPFC-UHFFFAOYSA-N 1 0 432.568 4.043 50 0 IIAARO Cc1ccc(/C=C2/Sc3ccccc3N(CC(=O)NCC[NH+]3CCCCCC3)C2=O)cc1 ZINC000020181287 569355326 /nfs/dbraw/zinc/35/53/26/569355326.db2.gz MCXSCEVVXGSJNO-HKOYGPOVSA-N 1 0 449.620 4.467 50 0 IIAARO CC(C)(C)OC(=O)N1CC[C@]2(C1)C[C@H](NC1CC[NH+](C3CC3)CC1)c1ccccc1O2 ZINC000095455514 569368577 /nfs/dbraw/zinc/36/85/77/569368577.db2.gz ODSHSRYFLRJJFN-SQJMNOBHSA-N 1 0 427.589 4.106 50 0 IIAARO CC(C)[N@@H+](Cc1ccc(NC(=O)NC[C@@](C)(O)c2ccco2)cc1)C[C@@H]1CCCCO1 ZINC000095460787 569369759 /nfs/dbraw/zinc/36/97/59/569369759.db2.gz FLAHRBOCEODRJK-XUZZJYLKSA-N 1 0 429.561 4.088 50 0 IIAARO COc1cc(CC[NH2+][C@H]2CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)ccc1OC(F)F ZINC000095979789 569377788 /nfs/dbraw/zinc/37/77/88/569377788.db2.gz HTPBSFQAHGRHER-DLBZAZTESA-N 1 0 444.478 4.036 50 0 IIAARO CCCSc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccccc2N)CC1 ZINC000096027689 569380716 /nfs/dbraw/zinc/38/07/16/569380716.db2.gz BQQMDJWLMMDYSH-UHFFFAOYSA-N 1 0 426.630 4.103 50 0 IIAARO Cc1ccc2c(c1)OC[C@@H](CC(=O)NCCC[NH+]1CCCCC1)N2Cc1ccc(F)cc1 ZINC000096323022 569394966 /nfs/dbraw/zinc/39/49/66/569394966.db2.gz ZSKARWWCNMVHHJ-HSZRJFAPSA-N 1 0 439.575 4.284 50 0 IIAARO O=C(NCCc1cccs1)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000096457214 569400696 /nfs/dbraw/zinc/40/06/96/569400696.db2.gz UEDKFWSYNSLDHS-UKILVPOCSA-N 1 0 449.595 4.109 50 0 IIAARO CCOc1cc(C(=O)N2CC[C@@H]([N@@H+]3CCc4ccccc4C3)C2)cc(OCC)c1OCC ZINC000225686920 569407186 /nfs/dbraw/zinc/40/71/86/569407186.db2.gz WSHSGPRXLKBUIJ-JOCHJYFZSA-N 1 0 438.568 4.156 50 0 IIAARO CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000002890304 569424466 /nfs/dbraw/zinc/42/44/66/569424466.db2.gz SESKXXDFLWWVSS-NRFANRHFSA-N 1 0 440.927 4.342 50 0 IIAARO CCc1ccc([C@@H]([NH2+]CC(=O)Nc2ccc(N3CCOCC3)cc2)c2cccs2)cc1 ZINC000057270683 569430270 /nfs/dbraw/zinc/43/02/70/569430270.db2.gz SZICRIJKCGGZJH-RUZDIDTESA-N 1 0 435.593 4.465 50 0 IIAARO Cc1ccc(CN2C(=O)c3ccccc3[C@H]2C(=O)NCCC[N@@H+](C)C2CCCCC2)cc1 ZINC000003048406 569438806 /nfs/dbraw/zinc/43/88/06/569438806.db2.gz GTPLVJBRTJEFTJ-VWLOTQADSA-N 1 0 433.596 4.463 50 0 IIAARO CCOC(=O)[C@@H]1CCC[N@H+](Cc2c(C)c(C)sc2NC(=O)c2ccc(OC)cc2)C1 ZINC000008763682 569474581 /nfs/dbraw/zinc/47/45/81/569474581.db2.gz NAQALVNNGWXGJD-GOSISDBHSA-N 1 0 430.570 4.401 50 0 IIAARO Cc1oc2cc3oc(=O)c(CCC(=O)NCC[NH+](C)C)c(C)c3cc2c1-c1ccccc1 ZINC000008880047 569481407 /nfs/dbraw/zinc/48/14/07/569481407.db2.gz JDBYABKDSRYFIR-UHFFFAOYSA-N 1 0 432.520 4.433 50 0 biogenic IIAARO C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCC(C(=O)N2CCCCCC2)CC1 ZINC000008923156 569487095 /nfs/dbraw/zinc/48/70/95/569487095.db2.gz FDLUZKDBITXAIU-QFIPXVFZSA-N 1 0 447.623 4.395 50 0 IIAARO COc1ccccc1[C@@H](CNC(=O)Cc1ccc(Br)cc1)[NH+]1CCCCC1 ZINC000040156820 569494210 /nfs/dbraw/zinc/49/42/10/569494210.db2.gz ADBUOGOKNAEHKF-HXUWFJFHSA-N 1 0 431.374 4.344 50 0 IIAARO Cc1cccc([S@@](=O)Cc2ccc(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)o2)c1 ZINC000009115384 569502713 /nfs/dbraw/zinc/50/27/13/569502713.db2.gz JMPFECKJUPEYRC-WJOKGBTCSA-N 1 0 436.577 4.074 50 0 IIAARO COc1cc(C(=O)N(CCC[NH+](C)C)c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000009151882 569507616 /nfs/dbraw/zinc/50/76/16/569507616.db2.gz FSQZICNQIYQMEV-UHFFFAOYSA-N 1 0 443.569 4.229 50 0 IIAARO O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000009255475 569516611 /nfs/dbraw/zinc/51/66/11/569516611.db2.gz ZLORHBRBHXGMNX-NRFANRHFSA-N 1 0 444.560 4.014 50 0 IIAARO Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccccc1F)N(CCC[NH+](C)C)C3=O ZINC000009328236 569522848 /nfs/dbraw/zinc/52/28/48/569522848.db2.gz JGGWKCSKEDGHRA-HXUWFJFHSA-N 1 0 428.891 4.391 50 0 IIAARO CC(C)Sc1nc2sc3c(c2c2nnc(SCC[NH+](C)C)n21)CC(C)(C)OC3 ZINC000009345467 569524128 /nfs/dbraw/zinc/52/41/28/569524128.db2.gz FIZXFAUKECMFNF-UHFFFAOYSA-N 1 0 437.660 4.345 50 0 IIAARO COc1ccc(OC)c([N+]2=C3CCCCCN3[C@](O)(c3ccc(Br)cc3)C2)c1 ZINC000009369198 569526699 /nfs/dbraw/zinc/52/66/99/569526699.db2.gz XJDOJQOHGFJKSZ-JOCHJYFZSA-N 1 0 446.365 4.117 50 0 IIAARO Cc1c(C)n(CC[NH+](C)C)c2ncn3nc(CSc4nc5ccccc5s4)nc3c12 ZINC000009410439 569531346 /nfs/dbraw/zinc/53/13/46/569531346.db2.gz MALVTPVSFYCMCZ-UHFFFAOYSA-N 1 0 437.598 4.159 50 0 IIAARO Cc1cccc(C[NH+]2CCC(CNC(=O)c3noc4c3COc3ccc(C)cc3-4)CC2)c1 ZINC000009439931 569535160 /nfs/dbraw/zinc/53/51/60/569535160.db2.gz IZHKVNKYLUZENU-UHFFFAOYSA-N 1 0 431.536 4.493 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)c1cnn(-c2ccc(F)cc2)c1C1CC[NH2+]CC1 ZINC000009639131 569555138 /nfs/dbraw/zinc/55/51/38/569555138.db2.gz WXKUCGBCLUBQTF-UHFFFAOYSA-N 1 0 428.895 4.393 50 0 IIAARO Cc1oc(-c2cccc(Cl)c2)nc1C[NH+]1CCC(C(=O)NCCCOC(C)C)CC1 ZINC000009731820 569564760 /nfs/dbraw/zinc/56/47/60/569564760.db2.gz ITADHJPHFDMQDG-UHFFFAOYSA-N 1 0 433.980 4.447 50 0 IIAARO COc1ccc(CCC(=O)Nc2ccccc2C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000009766443 569566849 /nfs/dbraw/zinc/56/68/49/569566849.db2.gz BHPOWYOHBIAZGB-UHFFFAOYSA-N 1 0 437.584 4.306 50 0 IIAARO C[NH+](C)CCN(C(=O)CCSc1ccccc1)c1nc2cc3c(cc2s1)OCO3 ZINC000010065980 569577601 /nfs/dbraw/zinc/57/76/01/569577601.db2.gz DPJXKFQOPJCXTC-UHFFFAOYSA-N 1 0 429.567 4.102 50 0 IIAARO CC[NH+](CC)CCN1C(=O)c2oc3cc(OC)ccc3c(=O)c2[C@H]1c1cccc(Cl)c1 ZINC000010233206 569579498 /nfs/dbraw/zinc/57/94/98/569579498.db2.gz WDAADANJQZIPLP-OAQYLSRUSA-N 1 0 440.927 4.342 50 0 IIAARO CC1CC[NH+](C[C@@H]2CCCN(C(=O)Cn3c4ccccc4nc3SC(F)F)C2)CC1 ZINC000071847915 569582434 /nfs/dbraw/zinc/58/24/34/569582434.db2.gz KKJURSDIDSZACZ-KRWDZBQOSA-N 1 0 436.572 4.322 50 0 IIAARO CC(C)NC(=O)N1CCC[C@H](c2cccc(C(=O)N3CC[NH+](C4CCCCC4)CC3)c2)C1 ZINC000033264334 569587402 /nfs/dbraw/zinc/58/74/02/569587402.db2.gz QVWLTOSPCAWXPA-QHCPKHFHSA-N 1 0 440.632 4.075 50 0 IIAARO C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1C[N@@H+](C)CCC ZINC000035991202 569587772 /nfs/dbraw/zinc/58/77/72/569587772.db2.gz BVKMIEHVOIXSEG-IBGZPJMESA-N 1 0 440.371 4.405 50 0 IIAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)Nc3ccc(Br)cc3)CC2)c1 ZINC000004792110 132274186 /nfs/dbraw/zinc/27/41/86/132274186.db2.gz FAOTZLONEYCIAV-UHFFFAOYSA-N 1 0 445.405 4.400 50 0 IIAARO CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000013048991 519820016 /nfs/dbraw/zinc/82/00/16/519820016.db2.gz UNNCITIJUFOXEZ-NQIIRXRSSA-N 1 0 448.394 4.139 50 0 IIAARO CCOC(=O)C1(C[C@H]2CCCCO2)CC[NH+](Cc2cc(F)ccc2-n2cccn2)CC1 ZINC000012749959 520463247 /nfs/dbraw/zinc/46/32/47/520463247.db2.gz LCEZHSAFZVIPCZ-OAQYLSRUSA-N 1 0 429.536 4.116 50 0 IIAARO CC[N@H+](CCCNC(=O)c1cnn(-c2cccc(F)c2)c1-n1cccc1)Cc1ccccc1 ZINC000020980665 521021307 /nfs/dbraw/zinc/02/13/07/521021307.db2.gz YWZXBPQZNFKPOS-UHFFFAOYSA-N 1 0 445.542 4.444 50 0 IIAARO CCN(C[C@@H]1CCC[N@H+](CCc2cccc(OC)c2)C1)C(=O)c1cc(CC(C)C)on1 ZINC000012572313 521220297 /nfs/dbraw/zinc/22/02/97/521220297.db2.gz CSTKXBLNEASBAR-OAQYLSRUSA-N 1 0 427.589 4.299 50 0 IIAARO CCN(C[C@@H]1CCC[N@H+](CCc2cccc(OC)c2)C1)C(=O)c1n[nH]c2ccc(C)cc21 ZINC000012444610 521220458 /nfs/dbraw/zinc/22/04/58/521220458.db2.gz WRLDCXBFMFNRKW-OAQYLSRUSA-N 1 0 434.584 4.297 50 0 IIAARO CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCC[N@H+](Cc2cccn2-c2nccs2)C1 ZINC000012579588 521356674 /nfs/dbraw/zinc/35/66/74/521356674.db2.gz MAZPNMZUYFHQQM-DEOSSOPVSA-N 1 0 439.581 4.330 50 0 IIAARO CCCc1nc2c(cnn2-c2ccccc2)c(N2CCC[N@H+](Cc3ccccc3)CC2)n1 ZINC000035925682 521541065 /nfs/dbraw/zinc/54/10/65/521541065.db2.gz FYGPRIAHEMLHBE-UHFFFAOYSA-N 1 0 426.568 4.480 50 0 IIAARO CCOC(=O)c1noc2nc(C)nc(NCC3CC[NH+](Cc4cccc(Cl)c4)CC3)c21 ZINC000021539149 521606912 /nfs/dbraw/zinc/60/69/12/521606912.db2.gz YPPWEGNZYYDJOG-UHFFFAOYSA-N 1 0 443.935 4.080 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@H]1CCCN(c2ccc(-c3ccc(C)cc3)nn2)C1 ZINC000035398131 521645692 /nfs/dbraw/zinc/64/56/92/521645692.db2.gz PSYAFNODWTWUQK-QHCPKHFHSA-N 1 0 437.632 4.297 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)C[C@H]3c4ccccc4C=CN3C(C)=O)cc2C)CC1 ZINC000012805901 521698471 /nfs/dbraw/zinc/69/84/71/521698471.db2.gz KAEPNLSVAKAZCD-VWLOTQADSA-N 1 0 432.568 4.040 50 0 IIAARO C[NH+](C)CCNC(=O)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1 ZINC000012923184 521774063 /nfs/dbraw/zinc/77/40/63/521774063.db2.gz WDIVNGNSTQACEP-LTGZKZEYSA-N 1 0 437.927 4.049 50 0 IIAARO C[NH+](C)[C@H](CNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)c1cccc(F)c1 ZINC000022241933 522082761 /nfs/dbraw/zinc/08/27/61/522082761.db2.gz NQCUIHHXIDPIAU-HSZRJFAPSA-N 1 0 429.499 4.106 50 0 IIAARO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=S)NC(C)C)[N@H+](Cc1cccc(C)c1)CC2 ZINC000036043255 523048263 /nfs/dbraw/zinc/04/82/63/523048263.db2.gz GUGWXKDUQGFROS-KOSHJBKYSA-N 1 0 441.641 4.373 50 0 IIAARO CCn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2cc(NC(=O)CC(C)C)ccc21 ZINC000020678111 523191598 /nfs/dbraw/zinc/19/15/98/523191598.db2.gz SYNSWVZVKSDQSL-UHFFFAOYSA-N 1 0 433.600 4.359 50 0 IIAARO COc1ccc(-n2cc(C[NH2+]CCSc3nc[nH]n3)c(-c3ccccc3Cl)n2)cc1 ZINC000012090297 523328120 /nfs/dbraw/zinc/32/81/20/523328120.db2.gz HQAPZTLJIBJQKT-UHFFFAOYSA-N 1 0 440.960 4.201 50 0 IIAARO CCn1nc(C)c(C[N@@H+]2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1C ZINC000020906333 523640431 /nfs/dbraw/zinc/64/04/31/523640431.db2.gz RVZLDVHIPVOFGG-JOCHJYFZSA-N 1 0 449.565 4.325 50 0 IIAARO CCn1ncc(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)c1C ZINC000012707469 523690522 /nfs/dbraw/zinc/69/05/22/523690522.db2.gz FFIXQWFWYGWTHK-UHFFFAOYSA-N 1 0 426.952 4.151 50 0 IIAARO CCc1c(C(=O)NCc2ccccc2C(F)(F)F)c(=O)cc(C)n1C[C@@H]1CCC[N@H+]1CC ZINC000012219155 523696395 /nfs/dbraw/zinc/69/63/95/523696395.db2.gz RHJDYPUNSNTBNV-SFHVURJKSA-N 1 0 449.517 4.152 50 0 IIAARO COCCN(Cc1csc(C(C)=O)c1)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000012429686 523773108 /nfs/dbraw/zinc/77/31/08/523773108.db2.gz OBOGXSPKNLANBL-FQEVSTJZSA-N 1 0 426.626 4.279 50 0 IIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(Cl)cc1)C(c1ccccc1)=N2 ZINC000035372797 523786148 /nfs/dbraw/zinc/78/61/48/523786148.db2.gz KMGKFPFNHQZVOA-UHFFFAOYSA-N 1 0 426.973 4.335 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+](C/C=C/c3ccccc3)CC2)c(Cl)c1 ZINC000014977976 523926571 /nfs/dbraw/zinc/92/65/71/523926571.db2.gz IQXDHZLPYZKWID-VMPITWQZSA-N 1 0 428.960 4.273 50 0 IIAARO Cc1cccc(C(=O)N(C[C@H]2CCCO2)CC2CC[NH+](Cc3ccccc3F)CC2)n1 ZINC000012584476 524164630 /nfs/dbraw/zinc/16/46/30/524164630.db2.gz KTFDRRVXGGXCSB-JOCHJYFZSA-N 1 0 425.548 4.063 50 0 IIAARO Cc1ccc(C2=NC3(CC[NH+](C)CC3)N=C2SCC(=O)Nc2ccc(F)cc2F)cc1 ZINC000035372741 524229971 /nfs/dbraw/zinc/22/99/71/524229971.db2.gz YDNPRROOAJSORH-UHFFFAOYSA-N 1 0 442.535 4.268 50 0 IIAARO COc1cccc2c1OCC(C[N@@H+]1CCC[C@@H](C(=O)Nc3cccc(-n4cccn4)c3)C1)=C2 ZINC000012764390 524234830 /nfs/dbraw/zinc/23/48/30/524234830.db2.gz LMEIHWVCYYNHBX-OAQYLSRUSA-N 1 0 444.535 4.007 50 0 IIAARO Cc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)s1 ZINC000020452288 524448192 /nfs/dbraw/zinc/44/81/92/524448192.db2.gz WORNQRHTIKXJKP-HSZRJFAPSA-N 1 0 425.642 4.393 50 0 IIAARO COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3OC(F)F)[N@@H+]3CCC[C@@]23C1=O ZINC000012459828 524456078 /nfs/dbraw/zinc/45/60/78/524456078.db2.gz YRCQLRQDBXPISL-KDLAUNOPSA-N 1 0 428.479 4.235 50 0 IIAARO C[C@H](Cc1cccnc1)[NH+]1CCC(Oc2cccc(C(=O)NCc3ccccc3)c2)CC1 ZINC000012434463 524743082 /nfs/dbraw/zinc/74/30/82/524743082.db2.gz LKYIFFHYRIKFMU-OAQYLSRUSA-N 1 0 429.564 4.486 50 0 IIAARO Cc1ccccc1-c1cccc(C[NH+]2CCC(n3cc(C(=O)N4CCCC4)nn3)CC2)c1 ZINC000012191419 525007265 /nfs/dbraw/zinc/00/72/65/525007265.db2.gz BETWHJWNLFYMRL-UHFFFAOYSA-N 1 0 429.568 4.327 50 0 IIAARO Cc1ccccc1CC[NH+]1CCC(CN(C(=O)CCN2CCCC2=O)C2CCCC2)CC1 ZINC000012712424 525109440 /nfs/dbraw/zinc/10/94/40/525109440.db2.gz FJNZUUQGKFJUST-UHFFFAOYSA-N 1 0 439.644 4.033 50 0 IIAARO Cc1cc(NC(=O)CC[NH+]2CCN(C/C=C\c3ccccc3)CC2)ccc1Br ZINC000022032064 525125168 /nfs/dbraw/zinc/12/51/68/525125168.db2.gz JRETUHZRKDIGLD-YVMONPNESA-N 1 0 442.401 4.417 50 0 IIAARO Cc1ccccc1C[N@@H+](C)[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000013056045 525129993 /nfs/dbraw/zinc/12/99/93/525129993.db2.gz HPRGUMLHCVUNEO-QGZVFWFLSA-N 1 0 435.490 4.309 50 0 IIAARO Cc1ccccc1N1CCN([C@@H]2CCC[N@@H+](Cc3cn(C)nc3-c3ccccc3)C2)CC1 ZINC000022914449 525223102 /nfs/dbraw/zinc/22/31/02/525223102.db2.gz ZYRPWXBTRASGAR-RUZDIDTESA-N 1 0 429.612 4.182 50 0 IIAARO CS(=O)(=O)c1ccc(C(=O)NCc2ccccc2-c2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000012821212 525244261 /nfs/dbraw/zinc/24/42/61/525244261.db2.gz OPBHDPALBMCGGP-UHFFFAOYSA-N 1 0 448.588 4.283 50 0 IIAARO Cc1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc3nccnc32)c(C)c1 ZINC000022735937 525327835 /nfs/dbraw/zinc/32/78/35/525327835.db2.gz GJEVYKPLTGESMH-UHFFFAOYSA-N 1 0 425.540 4.102 50 0 IIAARO Cc1c(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)sc2ncnc(NC3CCCC3)c12 ZINC000012211981 525647380 /nfs/dbraw/zinc/64/73/80/525647380.db2.gz BKSPUECVFRMPJT-IBGZPJMESA-N 1 0 435.597 4.359 50 0 IIAARO Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@H]4CCCC[N@H+]4C)c3n2)cc1 ZINC000021789074 525731900 /nfs/dbraw/zinc/73/19/00/525731900.db2.gz WHNDBNVHEBJKAL-MRXNPFEDSA-N 1 0 432.446 4.365 50 0 IIAARO Cc1c(NC(=O)C[NH2+][C@H](c2cccs2)c2ccc(C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000012749015 525835996 /nfs/dbraw/zinc/83/59/96/525835996.db2.gz GOVUNSUTMZIYJN-DEOSSOPVSA-N 1 0 446.576 4.172 50 0 IIAARO C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)C[C@H](O)COc1ccc(-c2ccccc2)cc1 ZINC000036033827 526040208 /nfs/dbraw/zinc/04/02/08/526040208.db2.gz CYLQRASCHMCPPP-NLFFAJNJSA-N 1 0 428.536 4.367 50 0 IIAARO COc1cccc(N2C[C@H](C(=O)Nc3ccccc3C[N@H+](C)C3CCCCC3)CC2=O)c1 ZINC000036724267 526163897 /nfs/dbraw/zinc/16/38/97/526163897.db2.gz QRFYASHEHYQDFR-HXUWFJFHSA-N 1 0 435.568 4.451 50 0 IIAARO Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CC[NH+](Cc3cccc(F)c3)CC2)n(C)n1 ZINC000012129996 526227580 /nfs/dbraw/zinc/22/75/80/526227580.db2.gz HCALXJOOWWYLQT-RUZDIDTESA-N 1 0 448.586 4.463 50 0 IIAARO Cc1cc(C(=O)N(Cc2cccnc2)CC2CC[NH+](Cc3ccccc3C)CC2)nc(C)n1 ZINC000011937842 526232652 /nfs/dbraw/zinc/23/26/52/526232652.db2.gz TUUYBWHQVFTPSD-UHFFFAOYSA-N 1 0 443.595 4.351 50 0 IIAARO O=C(C1CCCC1)N1C[C@@H](c2ccccc2)[C@H](C[NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000034697678 526297467 /nfs/dbraw/zinc/29/74/67/526297467.db2.gz OXNOJVNGVJYKQR-BVAGGSTKSA-N 1 0 435.587 4.380 50 0 IIAARO O=C(C1CC[NH+](C2CCN(Cc3nc(-c4ccccc4)cs3)CC2)CC1)N1CCCC1 ZINC000012437804 526303815 /nfs/dbraw/zinc/30/38/15/526303815.db2.gz INOXNTNJCCXPQA-UHFFFAOYSA-N 1 0 438.641 4.109 50 0 IIAARO O=C(CC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)NCCCc1ccncc1 ZINC000020906109 526495776 /nfs/dbraw/zinc/49/57/76/526495776.db2.gz MBEJAVWIJMWJNE-VWLOTQADSA-N 1 0 433.527 4.296 50 0 IIAARO O=C(CN1CCSc2ccccc21)NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000021093607 526799192 /nfs/dbraw/zinc/79/91/92/526799192.db2.gz KXLZSSJGOIQRMK-UHFFFAOYSA-N 1 0 430.017 4.281 50 0 IIAARO Cc1nc(CC[NH2+]Cc2c(C(=O)N(C)Cc3ccccc3)nc3ccccn32)sc1C ZINC000020782438 526826854 /nfs/dbraw/zinc/82/68/54/526826854.db2.gz CTRRAJBSDXERFT-UHFFFAOYSA-N 1 0 433.581 4.012 50 0 IIAARO O=C(Nc1ccc(F)cc1)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035894124 527203813 /nfs/dbraw/zinc/20/38/13/527203813.db2.gz UYUUSTHGNKNXCK-NOZRDPDXSA-N 1 0 433.502 4.467 50 0 IIAARO O=C(Nc1ccc(N2CCC([NH2+]CCCn3nnc4ccccc43)CC2)cc1)C1CCCC1 ZINC000012152646 527221344 /nfs/dbraw/zinc/22/13/44/527221344.db2.gz RTQVVRLHISKFJG-UHFFFAOYSA-N 1 0 446.599 4.209 50 0 IIAARO Cc1nccn1CCC[NH2+]Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn21 ZINC000012445355 527420792 /nfs/dbraw/zinc/42/07/92/527420792.db2.gz LUYTVNZUKNVGRH-UHFFFAOYSA-N 1 0 442.995 4.079 50 0 IIAARO Nc1c2c(nn1Cc1ccccc1)nc(NCC[NH+]1CCCCC1)nc2-c1ccc(F)cc1 ZINC000035929881 527437876 /nfs/dbraw/zinc/43/78/76/527437876.db2.gz CIDGQOUKRWUPGY-UHFFFAOYSA-N 1 0 445.546 4.161 50 0 IIAARO O=c1cc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc2ccc(Cl)cn12 ZINC000023695156 527477613 /nfs/dbraw/zinc/47/76/13/527477613.db2.gz HUKMQJNGECSACI-UHFFFAOYSA-N 1 0 444.966 4.255 50 0 IIAARO O=C(NC1CCCC1)c1ccc(N2CCC([NH2+]CCCn3ncc4ccccc43)CC2)cc1 ZINC000012243701 527511647 /nfs/dbraw/zinc/51/16/47/527511647.db2.gz YODNQSRRSGQCEN-UHFFFAOYSA-N 1 0 445.611 4.357 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21 ZINC000022407053 527530156 /nfs/dbraw/zinc/53/01/56/527530156.db2.gz AODQPNYWAZRQLT-DQEYMECFSA-N 1 0 445.607 4.163 50 0 IIAARO O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000012887680 527646389 /nfs/dbraw/zinc/64/63/89/527646389.db2.gz IUPURALVVGCBMP-VAWYXSNFSA-N 1 0 449.558 4.355 50 0 IIAARO O=C(NCCC[NH+]1CCCCC1)c1c2c(nc3ccccc31)C(=O)N(C1CCCCC1)C2 ZINC000021915429 527664762 /nfs/dbraw/zinc/66/47/62/527664762.db2.gz CFQBEKBVAJMRPR-UHFFFAOYSA-N 1 0 434.584 4.129 50 0 IIAARO Cc1cccc(CN(C(=O)c2ccco2)c2ccc(CC(=O)NCC[NH+]3CCCC3)cc2)c1 ZINC000034680059 555813160 /nfs/dbraw/zinc/81/31/60/555813160.db2.gz WBCWOUZBYRZIGQ-UHFFFAOYSA-N 1 0 445.563 4.190 50 0 IIAARO O=C(Nc1ccc(N2CCC[N@H+](Cc3cccs3)CC2)nc1)c1cc(F)cc(F)c1 ZINC000034681925 555815731 /nfs/dbraw/zinc/81/57/31/555815731.db2.gz YDUFUNQCAQZALR-UHFFFAOYSA-N 1 0 428.508 4.386 50 0 IIAARO CCCC(=O)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C(C)C)CC1)C(C)C ZINC000034835673 555913935 /nfs/dbraw/zinc/91/39/35/555913935.db2.gz AOLJCXXMWKLYKO-UHFFFAOYSA-N 1 0 443.611 4.387 50 0 IIAARO CC[NH+]1CCN(c2nc(-c3ccccc3)ncc2C(=O)N[C@H]2CCCc3ccccc32)CC1 ZINC000034922069 555932338 /nfs/dbraw/zinc/93/23/38/555932338.db2.gz FJQKEKQNCWTLBZ-DEOSSOPVSA-N 1 0 441.579 4.093 50 0 IIAARO COc1cc(C(=O)N(CCc2ccccc2)C2=C[C@H]3CC[C@@H](C2)[N@@H+]3C)cc(OC)c1OC ZINC000004257203 555979387 /nfs/dbraw/zinc/97/93/87/555979387.db2.gz JSBSWTSUJPJWAN-RTWAWAEBSA-N 1 0 436.552 4.148 50 0 IIAARO CCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000002704249 556123551 /nfs/dbraw/zinc/12/35/51/556123551.db2.gz QXNAVMIBCPMVEE-QHCPKHFHSA-N 1 0 434.536 4.305 50 0 IIAARO COc1ccc(/C=C/c2nc(-c3ccccc3O)n(CC[NH+]3CCCCC3)n2)cc1OC ZINC000008742727 556207663 /nfs/dbraw/zinc/20/76/63/556207663.db2.gz PUQXAOTZGXKESZ-ACCUITESSA-N 1 0 434.540 4.324 50 0 IIAARO Cc1ccccc1C(=O)Nc1ccnn1C1CC[NH+](Cc2cccn2-c2ccccn2)CC1 ZINC000011666543 556346122 /nfs/dbraw/zinc/34/61/22/556346122.db2.gz FPKZDLNPKSLMMR-UHFFFAOYSA-N 1 0 440.551 4.467 50 0 IIAARO COc1ccccc1-c1cc(C(=O)N(C)[C@H]2CCC[N@H+](CCCc3ccccc3)C2)[nH]n1 ZINC000011819276 556361464 /nfs/dbraw/zinc/36/14/64/556361464.db2.gz GCZVFIPZEJTYAZ-NRFANRHFSA-N 1 0 432.568 4.255 50 0 IIAARO CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[NH2+][C@H](Cn1ccnc1)C(C)(C)C ZINC000011820049 556361977 /nfs/dbraw/zinc/36/19/77/556361977.db2.gz YDZMSTIJFIUXGJ-JOCHJYFZSA-N 1 0 444.583 4.008 50 0 IIAARO C[C@@H](c1ccncn1)N(C)C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000011839027 556363903 /nfs/dbraw/zinc/36/39/03/556363903.db2.gz RLQVYTJLNGVFPA-NRFANRHFSA-N 1 0 444.579 4.396 50 0 IIAARO COc1cc(OC)c(OC)cc1CN(C)C[C@H]1CCC[N@H+](CCc2ccccc2F)C1 ZINC000011843240 556366262 /nfs/dbraw/zinc/36/62/62/556366262.db2.gz OKCRNVPJYIMWSF-LJQANCHMSA-N 1 0 430.564 4.238 50 0 IIAARO COc1cccc(CCNC(=O)[C@@H]2CC23CC[NH+](Cc2ccc4ncccc4c2)CC3)c1 ZINC000011912470 556375597 /nfs/dbraw/zinc/37/55/97/556375597.db2.gz IUIDGFXDJCQHEM-DEOSSOPVSA-N 1 0 429.564 4.204 50 0 IIAARO COc1cccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCC[C@@H](CN3CCCC3=O)C2)c1 ZINC000011955776 556380631 /nfs/dbraw/zinc/38/06/31/556380631.db2.gz VNDCFUXOEGBJQM-OAQYLSRUSA-N 1 0 444.579 4.382 50 0 IIAARO CC[NH+](CC)CC(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CC1 ZINC000011954699 556380649 /nfs/dbraw/zinc/38/06/49/556380649.db2.gz TWYVKMXHMNYDKZ-UHFFFAOYSA-N 1 0 434.540 4.014 50 0 IIAARO CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CC[N@@H+](Cc1cc3ccccc3s1)CC2 ZINC000011974937 556383226 /nfs/dbraw/zinc/38/32/26/556383226.db2.gz ZXBNHZAWOPHENP-JOCHJYFZSA-N 1 0 449.580 4.271 50 0 IIAARO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)N[C@@H]2CCOC(C)(C)C2)c1 ZINC000011998833 556385204 /nfs/dbraw/zinc/38/52/04/556385204.db2.gz JLIMMAMSMYYYHW-GOSISDBHSA-N 1 0 430.589 4.168 50 0 IIAARO COc1ccccc1/C=C/C[NH+]1CCC2(C[C@@H]2C(=O)NCCc2ccccc2OC)CC1 ZINC000012040994 556391109 /nfs/dbraw/zinc/39/11/09/556391109.db2.gz YOZSDIKRXKXMQK-BWAMLYQTSA-N 1 0 434.580 4.178 50 0 IIAARO CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000032622761 556409909 /nfs/dbraw/zinc/40/99/09/556409909.db2.gz JNJYXJIYALXMPZ-HSZRJFAPSA-N 1 0 434.536 4.469 50 0 IIAARO CCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000032622842 556410237 /nfs/dbraw/zinc/41/02/37/556410237.db2.gz GHEZKYORDYMFOK-HSZRJFAPSA-N 1 0 434.536 4.469 50 0 IIAARO CC(C)CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](CCc2ccccc2)C1 ZINC000014532868 556421645 /nfs/dbraw/zinc/42/16/45/556421645.db2.gz RERYGOXNBNVVSD-LOSJGSFVSA-N 1 0 447.623 4.067 50 0 IIAARO COc1ccc(C[N@@H+]2CCCN(C(=O)c3ccccc3NC(=O)c3ccccc3)CC2)cc1 ZINC000027915230 556435165 /nfs/dbraw/zinc/43/51/65/556435165.db2.gz REDUOPQFOGHFAN-UHFFFAOYSA-N 1 0 443.547 4.296 50 0 IIAARO CC(C)N1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3cc4ccccc4[nH]3)CC2)C1=O ZINC000014741694 556438740 /nfs/dbraw/zinc/43/87/40/556438740.db2.gz RVWBLGXHAZXMLV-UHFFFAOYSA-N 1 0 444.579 4.418 50 0 IIAARO Cc1ccccc1C[NH+]1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccn(C)n2)CC1 ZINC000014888218 556455835 /nfs/dbraw/zinc/45/58/35/556455835.db2.gz SYARMPGEHGXVIQ-SANMLTNESA-N 1 0 430.596 4.324 50 0 IIAARO C[C@@H]([NH2+]C[C@@H](c1c[nH]c2ccccc21)c1ccccc1)C(=O)NC(=O)NCc1ccccc1 ZINC000028799999 556460983 /nfs/dbraw/zinc/46/09/83/556460983.db2.gz DVJNRWIRUKXULL-AUSIDOKSSA-N 1 0 440.547 4.304 50 0 IIAARO COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3[NH2+]Cc2ccc(N3CCNC3=O)cc2)cc1 ZINC000014967901 556466093 /nfs/dbraw/zinc/46/60/93/556466093.db2.gz SBZKHGSOHIVORA-HSZRJFAPSA-N 1 0 445.567 4.214 50 0 IIAARO COc1ccc(CC[NH2+][C@@H]2CCCN(c3nc(C)c4ccc(C)cc4n3)CC2)cc1OC ZINC000014977475 556469610 /nfs/dbraw/zinc/46/96/10/556469610.db2.gz UFVQQKYQEDXPAM-OAQYLSRUSA-N 1 0 434.584 4.455 50 0 IIAARO C[N@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)[C@@H]1CCCc2ccccc21 ZINC000013117909 556471037 /nfs/dbraw/zinc/47/10/37/556471037.db2.gz RDQPKEVCDRGJSB-LJQANCHMSA-N 1 0 429.446 4.234 50 0 IIAARO O=C(CC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NCc1ccc2c(c1)OCO2 ZINC000014983554 556471656 /nfs/dbraw/zinc/47/16/56/556471656.db2.gz QWNYPBWALUMYMN-RUZDIDTESA-N 1 0 448.494 4.197 50 0 IIAARO O=C(CC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)NCc1ccc2c(c1)OCO2 ZINC000014983551 556471677 /nfs/dbraw/zinc/47/16/77/556471677.db2.gz QWNYPBWALUMYMN-VWLOTQADSA-N 1 0 448.494 4.197 50 0 IIAARO CCOc1c(Br)cc(C[NH2+]C[C@H](O)c2ccc(OC(C)C)cc2)cc1OC ZINC000072286598 556477972 /nfs/dbraw/zinc/47/79/72/556477972.db2.gz LEHLGJMLCSEGDB-IBGZPJMESA-N 1 0 438.362 4.467 50 0 IIAARO COc1ccc(-c2n[nH]cc2C[N@@H+]2CCC[C@@H](C(=O)c3ccc(OC)cc3OC)C2)cc1 ZINC000015074299 556498428 /nfs/dbraw/zinc/49/84/28/556498428.db2.gz QUSADPXRZUPWIM-GOSISDBHSA-N 1 0 435.524 4.197 50 0 IIAARO COc1cc(CN(C)Cc2nc(C)cs2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000015079155 556500318 /nfs/dbraw/zinc/50/03/18/556500318.db2.gz ICLSWUTXFWJKTD-OAQYLSRUSA-N 1 0 447.645 4.098 50 0 IIAARO CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000013523498 556512450 /nfs/dbraw/zinc/51/24/50/556512450.db2.gz JWTQCVWAAYGGOM-RDPSFJRHSA-N 1 0 437.584 4.108 50 0 IIAARO COc1cc(C[NH2+]CCCN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013566317 556519087 /nfs/dbraw/zinc/51/90/87/556519087.db2.gz WZJFPYULLXBPLM-UHFFFAOYSA-N 1 0 439.383 4.393 50 0 IIAARO COc1cc(C(=O)NCCC[NH+]2C[C@H](C)O[C@@H](C)C2)ccc1OCc1ccccc1Cl ZINC000032899231 556524572 /nfs/dbraw/zinc/52/45/72/556524572.db2.gz BWCYRTWFHFKYHP-ROUUACIJSA-N 1 0 446.975 4.157 50 0 IIAARO Cc1c(C(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000032902460 556536076 /nfs/dbraw/zinc/53/60/76/556536076.db2.gz MHLIFQLHTYIRMD-HXUWFJFHSA-N 1 0 443.473 4.161 50 0 IIAARO O=C(c1ccc(SCC[NH+]2CCCCC2)nc1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000033115222 556554636 /nfs/dbraw/zinc/55/46/36/556554636.db2.gz AGYURZRMFFPJMH-UHFFFAOYSA-N 1 0 445.032 4.275 50 0 IIAARO COc1ccc(Br)cc1C[N@H+](C)C[C@H](O)CO[C@@H]1CCCc2ccccc21 ZINC000016044067 556578609 /nfs/dbraw/zinc/57/86/09/556578609.db2.gz UTYSQDNUTFAYOB-SIKLNZKXSA-N 1 0 434.374 4.345 50 0 IIAARO CCN(Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1ccccc1F ZINC000034836496 556583177 /nfs/dbraw/zinc/58/31/77/556583177.db2.gz PLROOPJWQRQLHN-UHFFFAOYSA-N 1 0 439.554 4.233 50 0 IIAARO Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2[nH+]1 ZINC000018265172 556688858 /nfs/dbraw/zinc/68/88/58/556688858.db2.gz ZTRKDZCGXASXFH-UHFFFAOYSA-N 1 0 436.364 4.361 50 0 IIAARO O[C@H](Cn1c2ccccc2c2ccccc21)C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000019313123 556735632 /nfs/dbraw/zinc/73/56/32/556735632.db2.gz IFHXPTNRJZKDAL-DDVUFSRBSA-N 1 0 425.576 4.486 50 0 IIAARO O=C(CCc1ccc(Cl)cc1)N1CCC[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000055252565 556739039 /nfs/dbraw/zinc/73/90/39/556739039.db2.gz HMKFSLLMQOKBEB-HSZRJFAPSA-N 1 0 429.967 4.225 50 0 IIAARO Cc1ccccc1N1CC[NH+]([C@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)CC1 ZINC000055575264 556742512 /nfs/dbraw/zinc/74/25/12/556742512.db2.gz QKPPKJJERFBBGS-QHCPKHFHSA-N 1 0 430.596 4.222 50 0 IIAARO CN(C(=O)C[N@@H+]1CCC[C@H]1Cc1ccc(F)cc1)c1ccccc1C(=O)NCc1ccco1 ZINC000058015469 556754028 /nfs/dbraw/zinc/75/40/28/556754028.db2.gz PEPRLGZFPNNOJX-NRFANRHFSA-N 1 0 449.526 4.019 50 0 IIAARO CC(=O)N[C@@H](CC(=O)NCc1ccc(C[N@H+]2C[C@H](C)C[C@H](C)C2)cc1)c1cccs1 ZINC000058067570 556756559 /nfs/dbraw/zinc/75/65/59/556756559.db2.gz HXEBVYNIIOWXIV-SVMVAKDDSA-N 1 0 427.614 4.110 50 0 IIAARO Cc1ccccc1C[NH+]1CCN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2)CC1 ZINC000058087631 556757285 /nfs/dbraw/zinc/75/72/85/556757285.db2.gz OHFXRQXIVDCTFH-UHFFFAOYSA-N 1 0 432.959 4.159 50 0 IIAARO C[C@H](Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)N(C)Cc1ccccc1 ZINC000058160796 556764873 /nfs/dbraw/zinc/76/48/73/556764873.db2.gz JOHYHDYJIDOQJJ-QHCPKHFHSA-N 1 0 442.607 4.468 50 0 IIAARO O=C(C[NH2+]C1(c2ccc(F)cc2)CCC1)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F ZINC000058178041 556769727 /nfs/dbraw/zinc/76/97/27/556769727.db2.gz VBRVDOWNQLSOCZ-SFHVURJKSA-N 1 0 435.421 4.101 50 0 IIAARO Cc1ccc([C@H](CNC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)[NH+](C)C)cc1 ZINC000060156007 556806904 /nfs/dbraw/zinc/80/69/04/556806904.db2.gz JLUVLYPUSBXQCS-RPBOFIJWSA-N 1 0 429.564 4.275 50 0 IIAARO Cc1cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc(N2CCCCC2)[nH+]1 ZINC000064800177 556827316 /nfs/dbraw/zinc/82/73/16/556827316.db2.gz JYHMULNBIJXGRV-UHFFFAOYSA-N 1 0 448.493 4.148 50 0 IIAARO Cc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[NH+]2[C@@H](C)CCC[C@@H]2C)cc1 ZINC000004676133 556872561 /nfs/dbraw/zinc/87/25/61/556872561.db2.gz FVGJNHJULDYXNX-STWLZBDKSA-N 1 0 433.596 4.461 50 0 IIAARO CCC(=O)OC1(c2ccccc2)CC[NH+](CC[C@@H]2CN(Cc3ccccc3)C(=O)O2)CC1 ZINC000071769271 556887809 /nfs/dbraw/zinc/88/78/09/556887809.db2.gz ORNVVZWQMWJHLG-HSZRJFAPSA-N 1 0 436.552 4.342 50 0 IIAARO COc1ccc(CCNC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc1OC ZINC000019913231 556943625 /nfs/dbraw/zinc/94/36/25/556943625.db2.gz WNHFEHOIMQCRCH-UHFFFAOYSA-N 1 0 430.548 4.235 50 0 biogenic IIAARO COc1ccc2nc(N3CCC(C(=O)NC[C@H](C)C[NH+]4CCC(C)CC4)CC3)sc2c1 ZINC000020113905 556987146 /nfs/dbraw/zinc/98/71/46/556987146.db2.gz TVVDFBCRPHLWFI-SFHVURJKSA-N 1 0 444.645 4.006 50 0 IIAARO COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc4c(cccc4NC(C)=O)n3)C2)cc1OC ZINC000020117803 556987148 /nfs/dbraw/zinc/98/71/48/556987148.db2.gz PVMAPOCKCHKYBN-LJQANCHMSA-N 1 0 447.535 4.305 50 0 IIAARO COc1ccc2nc(N3CCC(C(=O)NCCC[N@H+]4C[C@H](C)C[C@H](C)C4)CC3)sc2c1 ZINC000020113885 556987181 /nfs/dbraw/zinc/98/71/81/556987181.db2.gz LOYBMXUXHHBUOP-HDICACEKSA-N 1 0 444.645 4.006 50 0 IIAARO CSc1ccc2cc(C[NH2+]C[C@@H]3COCCO3)c(OCc3ccccc3F)nc2c1 ZINC000082039473 557056461 /nfs/dbraw/zinc/05/64/61/557056461.db2.gz WQKVPAJUWDHARW-LJQANCHMSA-N 1 0 428.529 4.180 50 0 IIAARO CCNc1nc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc(C)[nH+]1 ZINC000082230222 557061599 /nfs/dbraw/zinc/06/15/99/557061599.db2.gz PFNYEWJUQSGJPV-UHFFFAOYSA-N 1 0 442.873 4.243 50 0 IIAARO Cc1ccc([C@H](CN2CCOCC2)[NH2+]CC(=O)N(Cc2ccco2)C2=CCCCC2)cc1 ZINC000023473069 557093479 /nfs/dbraw/zinc/09/34/79/557093479.db2.gz NPVBOPAYCCHBAB-VWLOTQADSA-N 1 0 437.584 4.038 50 0 IIAARO CC[NH+](CC)[C@H](CN1CCN(C[C@H](C)C(=O)c2ccc(O)cc2)CC1)c1ccc(F)cc1 ZINC000096316554 557198519 /nfs/dbraw/zinc/19/85/19/557198519.db2.gz OLQANDAZOREQMH-NBGIEHNGSA-N 1 0 441.591 4.051 50 0 IIAARO C[C@@H]1Cc2ccccc2N1C(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000096924588 557206234 /nfs/dbraw/zinc/20/62/34/557206234.db2.gz IHJMIXWCRQUKHR-JOCHJYFZSA-N 1 0 425.576 4.371 50 0 IIAARO CC(C)Oc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC[NH+](C)C)cc1 ZINC000011614655 557211145 /nfs/dbraw/zinc/21/11/45/557211145.db2.gz MPLCEBMWGZXIDL-NRFANRHFSA-N 1 0 440.927 4.340 50 0 IIAARO C[C@H]([NH2+]CCc1ccc2c(c1)OCCO2)c1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000025686251 557221928 /nfs/dbraw/zinc/22/19/28/557221928.db2.gz LHFCOSXJZHHTIH-HNNXBMFYSA-N 1 0 433.533 4.316 50 0 IIAARO CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)NC[C@@H](c1cccs1)[NH+]1CCC(C)CC1 ZINC000032983101 557319971 /nfs/dbraw/zinc/31/99/71/557319971.db2.gz QPPOJLPOHJSDFK-UNMCSNQZSA-N 1 0 442.629 4.484 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+]([C@H](C)CC(C)(C)SC)CC2)c(Cl)c1 ZINC000012075157 557527061 /nfs/dbraw/zinc/52/70/61/557527061.db2.gz KHMHBTGYEXKXRJ-MRXNPFEDSA-N 1 0 443.053 4.480 50 0 IIAARO COCc1cc(C[N@@H+]2CC[C@@]3(C2)CCCN(Cc2cc(OC)ccc2F)C3)ccc1OC ZINC000012072628 557527080 /nfs/dbraw/zinc/52/70/80/557527080.db2.gz ZHVHOCHPBYTTJM-SANMLTNESA-N 1 0 442.575 4.477 50 0 IIAARO C[C@@H](NC(=O)CN1CCCC[C@H]1CNC(=O)Nc1ccccc1)c1ccccc1Cl ZINC000106860142 557533016 /nfs/dbraw/zinc/53/30/16/557533016.db2.gz WHRKBRQAMNEMOE-MJGOQNOKSA-N 1 0 428.964 4.193 50 0 IIAARO C[C@H]1CN([C@H](CNC(=O)c2cccnc2Nc2cccc(F)c2)c2cccs2)CCO1 ZINC000107585722 557536427 /nfs/dbraw/zinc/53/64/27/557536427.db2.gz SVWXENNGFULWIS-OXJNMPFZSA-N 1 0 440.544 4.218 50 0 IIAARO COc1cc(C[N@@H+](Cc2cc(=O)n3cc(Cl)ccc3n2)CC(C)C)cc(OC)c1OC ZINC000045974147 557555980 /nfs/dbraw/zinc/55/59/80/557555980.db2.gz WPLOKTDWWFZLGO-UHFFFAOYSA-N 1 0 445.947 4.032 50 0 IIAARO O=C(c1ccc(C[NH+]2CCCC2)cc1)N(c1ccc(O)cc1)S(=O)(=O)c1ccccc1 ZINC000225387998 557717367 /nfs/dbraw/zinc/71/73/67/557717367.db2.gz CKJXGBLQYJYWPX-UHFFFAOYSA-N 1 0 436.533 4.024 50 0 IIAARO Cc1ccc(/C=C2/C(=O)N3c4ccccc4[C@@]45CC[N@H+]6CC7=CCO[C@@H]2[C@H]([C@H]34)[C@H]7C[C@H]65)cc1 ZINC000245226052 557849506 /nfs/dbraw/zinc/84/95/06/557849506.db2.gz GFIRKZRNWVSINQ-WRIMFVRDSA-N 1 0 436.555 4.094 50 0 IIAARO C[N@@H+](Cc1ccc(Br)cc1)C[C@H](O)COc1cccc(Br)c1 ZINC000002651477 562929337 /nfs/dbraw/zinc/92/93/37/562929337.db2.gz ANGVEPFEISKGIC-INIZCTEOSA-N 1 0 429.152 4.083 50 0 IIAARO C[C@@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000009488013 562971842 /nfs/dbraw/zinc/97/18/42/562971842.db2.gz HKGVGPLYTNDKCH-CYBMUJFWSA-N 1 0 446.975 4.128 50 0 IIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)CCc4ccc(OC)cc4)ccc3n2)CC1 ZINC000020108653 563023723 /nfs/dbraw/zinc/02/37/23/563023723.db2.gz WKMSGMMIFOIUKL-UHFFFAOYSA-N 1 0 432.568 4.265 50 0 IIAARO CC(C)OC[C@@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104982911 568623980 /nfs/dbraw/zinc/62/39/80/568623980.db2.gz OEUVVJJOOWYKOU-FCHUYYIVSA-N 1 0 434.939 4.260 50 0 IIAARO Cc1c(C(=O)NC[C@@H](c2ccsc2)[NH+](C)C)cnn1-c1ccc(Br)cc1 ZINC000025332282 568652562 /nfs/dbraw/zinc/65/25/62/568652562.db2.gz AIKJJATXETUQRT-SFHVURJKSA-N 1 0 433.375 4.037 50 0 IIAARO CSc1ccccc1C[NH+]1CCC(CNS(=O)(=O)Cc2ccccc2Cl)CC1 ZINC000043959620 568744496 /nfs/dbraw/zinc/74/44/96/568744496.db2.gz UKSXMACGAWYEDZ-UHFFFAOYSA-N 1 0 439.046 4.394 50 0 IIAARO COc1ccc(NC(=O)NCC2CC[NH+](Cc3ccccc3SC)CC2)cc1OC ZINC000043991739 568745372 /nfs/dbraw/zinc/74/53/72/568745372.db2.gz GHFJNGLIFNHJAC-UHFFFAOYSA-N 1 0 429.586 4.459 50 0 IIAARO C[C@H]1CCCC[N@@H+]1CCC1CCN(C(=O)c2ccc(CSc3nccn3C)o2)CC1 ZINC000084692280 568800027 /nfs/dbraw/zinc/80/00/27/568800027.db2.gz SCZLBYLRMMQUBF-SFHVURJKSA-N 1 0 430.618 4.422 50 0 IIAARO CC(=O)N1CCC(N(CCC[NH+]2CCC(C)CC2)C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000015679784 568805565 /nfs/dbraw/zinc/80/55/65/568805565.db2.gz WVGVIPJTYOYYAG-UHFFFAOYSA-N 1 0 435.012 4.307 50 0 IIAARO O=C(Cn1cc(-c2nnc(C[NH+]3CCCCC3)o2)c2ccccc21)NCc1ccc(F)cc1 ZINC000015828371 568841212 /nfs/dbraw/zinc/84/12/12/568841212.db2.gz ZEXFZFXGTWRLQY-UHFFFAOYSA-N 1 0 447.514 4.133 50 0 IIAARO Clc1ccc(OCC[NH+]2CCN(c3ncnc4sc5c(c43)CCCC5)CC2)cc1 ZINC000054290443 568936888 /nfs/dbraw/zinc/93/68/88/568936888.db2.gz RKCRTIJYMQXJHG-UHFFFAOYSA-N 1 0 428.989 4.425 50 0 IIAARO O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ncc(Cl)cc1Cl ZINC000016681262 568937990 /nfs/dbraw/zinc/93/79/90/568937990.db2.gz KQKFIKORHLGNNX-UHFFFAOYSA-N 1 0 431.308 4.248 50 0 IIAARO CC(C)OC[C@@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146019 568962055 /nfs/dbraw/zinc/96/20/55/568962055.db2.gz OEUVVJJOOWYKOU-VXKWHMMOSA-N 1 0 434.939 4.260 50 0 IIAARO Cc1ccc(-c2noc(CC[N@@H+](Cc3ccco3)C[C@@H](O)COc3ccccc3C)n2)cc1 ZINC000036147609 568962559 /nfs/dbraw/zinc/96/25/59/568962559.db2.gz LHEMCXZNZLVSGG-JOCHJYFZSA-N 1 0 447.535 4.431 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cccs1 ZINC000006725293 568964496 /nfs/dbraw/zinc/96/44/96/568964496.db2.gz QMPDGQQKZNZWGB-YADHBBJMSA-N 1 0 427.614 4.287 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cccs1 ZINC000006725294 568964537 /nfs/dbraw/zinc/96/45/37/568964537.db2.gz QMPDGQQKZNZWGB-VXKWHMMOSA-N 1 0 427.614 4.287 50 0 IIAARO CC(C)OC[C@@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C1CCCCC1 ZINC000036161377 568967391 /nfs/dbraw/zinc/96/73/91/568967391.db2.gz CTGVYPRVVMKBHQ-WMZOPIPTSA-N 1 0 447.645 4.030 50 0 IIAARO Cc1ccccc1C1=NO[C@H](C[N@H+](Cc2cccc(Cl)c2)C[C@@H](O)COC(C)C)C1 ZINC000169680055 568990386 /nfs/dbraw/zinc/99/03/86/568990386.db2.gz INUWNWKBCWJEAU-YADHBBJMSA-N 1 0 430.976 4.430 50 0 IIAARO COC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C(C)C ZINC000036306140 568995426 /nfs/dbraw/zinc/99/54/26/568995426.db2.gz OUZHEOWKUNCFLL-HXUWFJFHSA-N 1 0 439.556 4.106 50 0 IIAARO CCc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@H](O)CC)CC2)c1Cc1ccc(F)cc1 ZINC000036340806 569078521 /nfs/dbraw/zinc/07/85/21/569078521.db2.gz LKWGUUDFGGUGEK-HSZRJFAPSA-N 1 0 448.586 4.329 50 0 IIAARO COC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346309 569081169 /nfs/dbraw/zinc/08/11/69/569081169.db2.gz QEBJXROQZVOATB-NRFANRHFSA-N 1 0 427.520 4.330 50 0 IIAARO COc1cccc(CNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(Cl)cc34)CC2)c1 ZINC000065060069 569095849 /nfs/dbraw/zinc/09/58/49/569095849.db2.gz UILIFPLIZWUSJG-UHFFFAOYSA-N 1 0 425.960 4.369 50 0 IIAARO CCC[NH+]1CCN(C(=O)C2CCN(c3nc4ccc(-c5ccccc5)nc4s3)CC2)CC1 ZINC000065272078 569128908 /nfs/dbraw/zinc/12/89/08/569128908.db2.gz PBWPJFPLASBHSV-UHFFFAOYSA-N 1 0 449.624 4.129 50 0 IIAARO C[C@H](C(=O)NC[C@@H](c1ccccc1)[NH+]1CCC(C)CC1)C1CN(C(=O)OC(C)(C)C)C1 ZINC000170600661 569143001 /nfs/dbraw/zinc/14/30/01/569143001.db2.gz NWQBDNPULUSROZ-UGKGYDQZSA-N 1 0 429.605 4.079 50 0 IIAARO CC1CC[NH+]([C@@H](CNC(=O)[C@H]2CCCN2C(=O)C2CCCCC2)c2cccs2)CC1 ZINC000089929953 569167867 /nfs/dbraw/zinc/16/78/67/569167867.db2.gz ZUKLWBIQPNHTTL-RTWAWAEBSA-N 1 0 431.646 4.209 50 0 IIAARO Nc1c2c(nn1-c1ccccc1)nc(NCC[NH+]1CCCC1)nc2-c1cccc(Cl)c1 ZINC000037359575 569177698 /nfs/dbraw/zinc/17/76/98/569177698.db2.gz FVHWQKAZMJWVBO-UHFFFAOYSA-N 1 0 433.947 4.226 50 0 IIAARO COCCN(C[C@H]1C[N@H+](Cc2ccc(C)cc2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000037524393 569198584 /nfs/dbraw/zinc/19/85/84/569198584.db2.gz WHFMJHOYAPUAAH-NOZRDPDXSA-N 1 0 426.576 4.481 50 0 IIAARO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5CC(=O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000253388615 569264334 /nfs/dbraw/zinc/26/43/34/569264334.db2.gz HIDAYMRWVVNXAO-IVMXHLPVSA-N 1 0 427.629 4.095 50 0 biogenic IIAARO N=c1n(CC[NH+]2CCCCC2)c2ccccc2n1CC(=O)c1ccc(C(F)(F)F)cc1 ZINC000253470667 569282470 /nfs/dbraw/zinc/28/24/70/569282470.db2.gz WZZWUZRMQWVBGC-UHFFFAOYSA-N 1 0 430.474 4.310 50 0 IIAARO CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000002401874 569299640 /nfs/dbraw/zinc/29/96/40/569299640.db2.gz GHKVMBKVKRSOCZ-QHCPKHFHSA-N 1 0 434.536 4.469 50 0 IIAARO CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000002433907 569303392 /nfs/dbraw/zinc/30/33/92/569303392.db2.gz KUCKLKYNTWQNCA-QHCPKHFHSA-N 1 0 434.536 4.469 50 0 IIAARO Cc1ccc(OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000019363150 569319010 /nfs/dbraw/zinc/31/90/10/569319010.db2.gz VNLCTNXQRFQKHM-SANMLTNESA-N 1 0 430.592 4.450 50 0 IIAARO CCCC[N@H+](CC)Cc1cccc(CNC(=O)Nc2ccccc2SCC(N)=O)c1 ZINC000079073070 569324549 /nfs/dbraw/zinc/32/45/49/569324549.db2.gz JDOAPCNJIYBZKA-UHFFFAOYSA-N 1 0 428.602 4.208 50 0 IIAARO C[C@H](Cc1ccc2ccccc2c1)NC(=O)N[C@H](CN1CC[NH+](C)CC1)c1ccccc1 ZINC000095348916 569361591 /nfs/dbraw/zinc/36/15/91/569361591.db2.gz WPSDIQQDGGFJGF-QFQXNSOFSA-N 1 0 430.596 4.059 50 0 IIAARO C[C@H]1C[C@H](NC(=O)COc2ccc(Oc3ccccn3)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000095408995 569365016 /nfs/dbraw/zinc/36/50/16/569365016.db2.gz YJOAPKMPADYJON-RBBKRZOGSA-N 1 0 431.536 4.422 50 0 IIAARO O=C(CN[C@H](C[NH+]1CCCC1)c1ccccc1)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000095462573 569370174 /nfs/dbraw/zinc/37/01/74/569370174.db2.gz QMQONKWHCDMIHJ-XMMPIXPASA-N 1 0 429.568 4.115 50 0 IIAARO CN1CCC([NH+]2CCC(NC(=O)Nc3ccc(COCc4ccccc4)cc3)CC2)CC1 ZINC000095946264 569376077 /nfs/dbraw/zinc/37/60/77/569376077.db2.gz IBCDURWQACJTHH-UHFFFAOYSA-N 1 0 436.600 4.084 50 0 IIAARO COC(=O)c1cccc(CC(=O)N[C@H](c2ccc(F)c(F)c2)C(C)(C)[NH+]2CCCC2)c1 ZINC000096011123 569379777 /nfs/dbraw/zinc/37/97/77/569379777.db2.gz QQJHAZOPBMCXPY-JOCHJYFZSA-N 1 0 430.495 4.026 50 0 IIAARO COc1cc(C(=O)OCCCC[N@H+]2CC=C(c3ccccc3)CC2)cc(OC)c1OC ZINC000096027429 569380781 /nfs/dbraw/zinc/38/07/81/569380781.db2.gz QDKWKHXUQWGITH-UHFFFAOYSA-N 1 0 425.525 4.439 50 0 IIAARO O=c1ccc2ccc(OCCC[NH+]3CCN(Cc4ccccc4C(F)(F)F)CC3)cc2o1 ZINC000096028217 569380908 /nfs/dbraw/zinc/38/09/08/569380908.db2.gz KTLBZZSNGZQMCR-UHFFFAOYSA-N 1 0 446.469 4.399 50 0 IIAARO CC(C)[NH2+]C[C@@H](O)C[C@@]1(c2ccccc2)C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000096028164 569380913 /nfs/dbraw/zinc/38/09/13/569380913.db2.gz IIVNNPIJYWKFSK-IGKIAQTJSA-N 1 0 427.548 4.125 50 0 IIAARO CC[NH+](CC)CCNC(=O)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000002804638 569422623 /nfs/dbraw/zinc/42/26/23/569422623.db2.gz QGQKRKQUHYVNSN-UHFFFAOYSA-N 1 0 445.898 4.202 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CC(C)C)[NH2+][C@]12C(=O)Nc1ccc(F)cc12 ZINC000057140214 569429739 /nfs/dbraw/zinc/42/97/39/569429739.db2.gz IJCOKYYBNXISKF-JCEJCQQGSA-N 1 0 445.922 4.298 50 0 IIAARO Cn1c(CC[NH+]2CCN(c3ccccc3)CC2)nc2cc(NC(=O)C3CCCCC3)ccc21 ZINC000057264333 569430059 /nfs/dbraw/zinc/43/00/59/569430059.db2.gz JSSXDNBUDYVLQA-UHFFFAOYSA-N 1 0 445.611 4.457 50 0 IIAARO CC[C@@H](Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)Nc1cc(C)on1 ZINC000057362942 569432060 /nfs/dbraw/zinc/43/20/60/569432060.db2.gz QTIBLCIQONQEOC-HSZRJFAPSA-N 1 0 433.556 4.134 50 0 IIAARO CC(=O)N1CCc2cc(C(=O)NCc3ccccc3-c3ccc(C[NH+](C)C)cc3)ccc21 ZINC000031078636 569453229 /nfs/dbraw/zinc/45/32/29/569453229.db2.gz UHNRXKDQWWGMTE-UHFFFAOYSA-N 1 0 427.548 4.254 50 0 IIAARO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)N[C@@H](Cc1ccccc1)c1ccccc1 ZINC000008881140 569482907 /nfs/dbraw/zinc/48/29/07/569482907.db2.gz MIDLPEMOZTUROH-SANMLTNESA-N 1 0 441.575 4.437 50 0 IIAARO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccc(CNC(=O)c3cccc(NC(=O)[C@@H]4CCCO4)c3)cc2)C1 ZINC000040121408 569489567 /nfs/dbraw/zinc/48/95/67/569489567.db2.gz MDKPLYDOFXURCF-DFIYOIEZSA-N 1 0 449.595 4.212 50 0 IIAARO Cc1cccc(NC(=O)[C@H]2CCC[N@H+](C[C@H](O)COc3ccc(-c4ccccc4)cc3)C2)n1 ZINC000040149581 569492561 /nfs/dbraw/zinc/49/25/61/569492561.db2.gz GVNMHVVYSJLPOU-ZEQRLZLVSA-N 1 0 445.563 4.147 50 0 IIAARO CCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc12 ZINC000009044864 569498007 /nfs/dbraw/zinc/49/80/07/569498007.db2.gz SFQMIYIAVKOUOK-IBGZPJMESA-N 1 0 448.563 4.212 50 0 IIAARO C[NH+](C)CC(C)(C)CNC(=O)c1csc(NC(=O)c2ccc(Cl)c(Cl)c2)n1 ZINC000040355520 569499798 /nfs/dbraw/zinc/49/97/98/569499798.db2.gz UVTCUXWUTOPPLC-UHFFFAOYSA-N 1 0 429.373 4.020 50 0 IIAARO CCCC[NH+](CCCC)C[C@@H](O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 ZINC000009075727 569500251 /nfs/dbraw/zinc/50/02/51/569500251.db2.gz LHNVWMXOLMTWTK-OAQYLSRUSA-N 1 0 448.629 4.154 50 0 IIAARO CC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)CC1CC1 ZINC000245279435 569502002 /nfs/dbraw/zinc/50/20/02/569502002.db2.gz FKTPIQFLWJFSKO-NZQKXSOJSA-N 1 0 442.625 4.044 50 0 IIAARO C[N@H+](CCCNC(=O)c1ccc(C[S@](=O)c2ccc(Cl)cc2)o1)Cc1ccccc1 ZINC000009115662 569502780 /nfs/dbraw/zinc/50/27/80/569502780.db2.gz KDHGRIXIIUIFLD-SSEXGKCCSA-N 1 0 444.984 4.493 50 0 IIAARO COc1ccc([C@@H](CNC(=O)Cn2c3ccccc3nc2C(F)(F)F)[NH+]2CCCC2)cc1 ZINC000009127863 569505292 /nfs/dbraw/zinc/50/52/92/569505292.db2.gz XNPNLOSGCOACJC-HXUWFJFHSA-N 1 0 446.473 4.017 50 0 IIAARO Cc1ccc(-n2ncc(C(=O)NCc3ccc(F)cc3)c2C2CC[NH2+]CC2)cc1Cl ZINC000009227318 569513388 /nfs/dbraw/zinc/51/33/88/569513388.db2.gz WXXSHLULSQAFND-UHFFFAOYSA-N 1 0 426.923 4.370 50 0 IIAARO Cc1ccc(NC(=O)Nc2nc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cs2)cc1 ZINC000009318213 569522430 /nfs/dbraw/zinc/52/24/30/569522430.db2.gz LNMUACXJUNKAKP-UHFFFAOYSA-N 1 0 449.580 4.490 50 0 IIAARO CCOC(=O)c1sc2ncnc(N3CCC[N@H+](Cc4ccc(F)cc4)CC3)c2c1C ZINC000009414734 569532047 /nfs/dbraw/zinc/53/20/47/569532047.db2.gz XLBBMPVHNANGQI-UHFFFAOYSA-N 1 0 428.533 4.028 50 0 IIAARO CCCCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCCCC1 ZINC000009473107 569539052 /nfs/dbraw/zinc/53/90/52/569539052.db2.gz OCQZZZMVWWJFDG-UHFFFAOYSA-N 1 0 444.645 4.013 50 0 IIAARO CCOc1cccc2sc(N(CC[NH+](C)C)C(=O)COc3ccc(Cl)cc3)nc21 ZINC000009603955 569551827 /nfs/dbraw/zinc/55/18/27/569551827.db2.gz CADSCKHSUSMLDE-UHFFFAOYSA-N 1 0 433.961 4.322 50 0 IIAARO CCn1c(=O)cc(SCC(=O)NCCC[N@H+](CC)Cc2ccccc2)c2ccccc21 ZINC000009610515 569552602 /nfs/dbraw/zinc/55/26/02/569552602.db2.gz GOIGMAYRSYQEFC-UHFFFAOYSA-N 1 0 437.609 4.142 50 0 IIAARO COc1ccc(-c2nc(C(=O)NCc3ccccc3C[NH+]3CCCC3)cs2)cc1OC ZINC000009713073 569562480 /nfs/dbraw/zinc/56/24/80/569562480.db2.gz GSENTCBIDJIBAT-UHFFFAOYSA-N 1 0 437.565 4.353 50 0 IIAARO O=C(Cc1c[nH]c2ccccc12)N1CCC2(CC1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000108973609 569587038 /nfs/dbraw/zinc/58/70/38/569587038.db2.gz IINZNIIPLQZCOB-UHFFFAOYSA-N 1 0 442.567 4.155 50 0 IIAARO Cc1ccc([C@H](C(=O)N(C)CC2CC[NH+](CCc3cccc(F)c3)CC2)N(C)C)cc1 ZINC000055088435 193935038 /nfs/dbraw/zinc/93/50/38/193935038.db2.gz YBFISWWKIQFGPV-RUZDIDTESA-N 1 0 425.592 4.150 50 0 IIAARO Cc1c(C(=O)Nc2cccc(Cl)c2C)sc2nc(C)nc(N3CC[NH+](C)CC3)c12 ZINC000002911932 132258543 /nfs/dbraw/zinc/25/85/43/132258543.db2.gz BWAQDNANTCSEND-UHFFFAOYSA-N 1 0 429.977 4.274 50 0 IIAARO CC[C@H](C)[N@H+](CCNC(=O)CCC(=O)N1CCOc2ccc(C)cc21)C1CCCCC1 ZINC000006798186 132279114 /nfs/dbraw/zinc/27/91/14/132279114.db2.gz PPFUDBJUIGBUQM-FQEVSTJZSA-N 1 0 429.605 4.050 50 0 IIAARO COc1ccc(C(=O)Nc2sc(C)c(C)c2CN2CCN(c3ccccn3)CC2)cc1 ZINC000008763684 132293530 /nfs/dbraw/zinc/29/35/30/132293530.db2.gz HIFNHQCEYHSGGT-UHFFFAOYSA-N 1 0 436.581 4.343 50 0 IIAARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)C2CCN(c3nc4ccccc4n4cccc34)CC2)C1 ZINC000009406279 132315604 /nfs/dbraw/zinc/31/56/04/132315604.db2.gz COBJGRQTCKJKJM-SFTDATJTSA-N 1 0 447.627 4.188 50 0 IIAARO CCOc1cc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)cc(OCC)c1OCC ZINC000011722353 132339355 /nfs/dbraw/zinc/33/93/55/132339355.db2.gz IPDWFTXEEPSIRE-UHFFFAOYSA-N 1 0 441.572 4.195 50 0 IIAARO CC(=O)N1CCC[C@H]1C(=O)N(CC1CC[NH+](CCc2ccccc2C)CC1)C1CCCC1 ZINC000012443305 519554436 /nfs/dbraw/zinc/55/44/36/519554436.db2.gz FTHATLJIBGMJAY-SANMLTNESA-N 1 0 439.644 4.032 50 0 IIAARO CC(C)CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035908090 519661377 /nfs/dbraw/zinc/66/13/77/519661377.db2.gz VPVXXTXZQRMNHA-RBBKRZOGSA-N 1 0 437.550 4.473 50 0 IIAARO CC(=O)N[C@@H](C(=O)N(CC1CC[NH+](CCc2ccccc2C)CC1)C1CCCC1)C(C)C ZINC000012193647 519679257 /nfs/dbraw/zinc/67/92/57/519679257.db2.gz MGWOQQXHOIAHJA-AREMUKBSSA-N 1 0 441.660 4.181 50 0 IIAARO CC(C)OCC[NH2+][C@@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 ZINC000011910214 519768194 /nfs/dbraw/zinc/76/81/94/519768194.db2.gz MSQYYNRSDXHAEI-QGZVFWFLSA-N 1 0 446.016 4.226 50 0 IIAARO CC1(C)C[C@H](NC(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)CCO1 ZINC000012224409 520552862 /nfs/dbraw/zinc/55/28/62/520552862.db2.gz MONCKBOHKBQXBD-HSZRJFAPSA-N 1 0 436.596 4.460 50 0 IIAARO CC[NH+](CC)CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(OC)c1)S2 ZINC000020734284 520619981 /nfs/dbraw/zinc/61/99/81/520619981.db2.gz FCOQIIDUSZQJHA-PXLXIMEGSA-N 1 0 439.581 4.242 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21)c1ccccc1 ZINC000012918785 520866528 /nfs/dbraw/zinc/86/65/28/520866528.db2.gz QDRXTFVLBAQEAS-XMMPIXPASA-N 1 0 440.547 4.199 50 0 IIAARO CCN(Cc1ccc2c(c1)OCO2)C(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000012684049 521333284 /nfs/dbraw/zinc/33/32/84/521333284.db2.gz VUQFKYQUFKOWJA-UHFFFAOYSA-N 1 0 437.565 4.253 50 0 IIAARO CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCC[N@H+](Cc2c(C)nn(C(C)C)c2C)C1 ZINC000012710426 521356068 /nfs/dbraw/zinc/35/60/68/521356068.db2.gz FVRFZYFTVPNYCY-VWLOTQADSA-N 1 0 427.589 4.477 50 0 IIAARO CC[NH+]1CCN(Cc2ccc(NC(=O)c3noc4c3CSc3ccccc3-4)cc2)CC1 ZINC000022936352 521688865 /nfs/dbraw/zinc/68/88/65/521688865.db2.gz UOVMBVGKQMINNA-UHFFFAOYSA-N 1 0 434.565 4.337 50 0 IIAARO COc1cc(-c2n[nH]cc2C[NH+]2CCC(Oc3cccc(C)c3)CC2)cc(OC)c1OC ZINC000012206901 521901694 /nfs/dbraw/zinc/90/16/94/521901694.db2.gz MFDHKMOGCCLNDQ-UHFFFAOYSA-N 1 0 437.540 4.454 50 0 IIAARO C[NH+](C)[C@@H](CNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)c1cccc(F)c1 ZINC000022241932 522027034 /nfs/dbraw/zinc/02/70/34/522027034.db2.gz NQCUIHHXIDPIAU-QHCPKHFHSA-N 1 0 429.499 4.106 50 0 IIAARO COc1cc(C[NH2+][C@@H](C)c2ccccc2)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108178 522473270 /nfs/dbraw/zinc/47/32/70/522473270.db2.gz NCKALTGIYINKTF-IBGZPJMESA-N 1 0 429.524 4.409 50 0 IIAARO COCc1ccc(C[NH+]2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)o1 ZINC000012584682 522971577 /nfs/dbraw/zinc/97/15/77/522971577.db2.gz INEXSTLAVJTVND-UHFFFAOYSA-N 1 0 436.556 4.421 50 0 IIAARO CN(CCc1cn[nH]c1)C(=O)c1ccc(OC2CC[NH+](CC(C)(C)C)CC2)c(Cl)c1 ZINC000012748124 522980670 /nfs/dbraw/zinc/98/06/70/522980670.db2.gz IBEXLKOSIHBYNV-UHFFFAOYSA-N 1 0 432.996 4.267 50 0 IIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12 ZINC000020508784 523018946 /nfs/dbraw/zinc/01/89/46/523018946.db2.gz WXPHNGKOXRETEO-FQEVSTJZSA-N 1 0 447.579 4.384 50 0 IIAARO CN(C[C@@H]1CCCC[N@@H+]1C)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 ZINC000012315579 523027742 /nfs/dbraw/zinc/02/77/42/523027742.db2.gz BULBOBKHERWKQW-IBGZPJMESA-N 1 0 430.980 4.068 50 0 IIAARO CN(C[C@@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1)C(=O)COc1ccccc1 ZINC000012093592 523042752 /nfs/dbraw/zinc/04/27/52/523042752.db2.gz WYECCYRQQDGJDD-FQEVSTJZSA-N 1 0 434.502 4.497 50 0 IIAARO CCn1c(C)cc(O)c([C@@H](c2ccc(C)cc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1=O ZINC000022697235 523139196 /nfs/dbraw/zinc/13/91/96/523139196.db2.gz AFTKRMJXCYOAMI-RUZDIDTESA-N 1 0 435.543 4.241 50 0 IIAARO CC[C@]1(C2CC[NH+](CC[C@@H](C)c3ccc(C)o3)CC2)NC(=O)N(Cc2ccccn2)C1=O ZINC000012246914 523606356 /nfs/dbraw/zinc/60/63/56/523606356.db2.gz MLXBOHFCTACWAB-IQGLISFBSA-N 1 0 438.572 4.089 50 0 IIAARO COCC[N@H+](Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn21)C(C)C ZINC000020538454 523736796 /nfs/dbraw/zinc/73/67/96/523736796.db2.gz YZCBQQCGPBUAAZ-UHFFFAOYSA-N 1 0 440.975 4.043 50 0 IIAARO C[NH+](C)CCCN(C(=O)CCSc1ccccc1)c1nc2cc3c(cc2s1)OCO3 ZINC000012141006 524053226 /nfs/dbraw/zinc/05/32/26/524053226.db2.gz OCVJBUBSRUGPJJ-UHFFFAOYSA-N 1 0 443.594 4.492 50 0 IIAARO COc1ccc(CNCc2cccc(F)c2F)cc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012475759 524073433 /nfs/dbraw/zinc/07/34/33/524073433.db2.gz BNSNLDMLAHAFFP-OAQYLSRUSA-N 1 0 448.554 4.269 50 0 IIAARO Cc1cccc(-n2ncc(C(=O)NCCC[N@@H+](C)Cc3ccccc3)c2-n2cccc2)c1 ZINC000020980107 524146354 /nfs/dbraw/zinc/14/63/54/524146354.db2.gz RDDYFPMIKAFGTF-UHFFFAOYSA-N 1 0 427.552 4.223 50 0 IIAARO Cc1cc(C)c(C[N@H+]2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccco4)n3CC2)cc1C ZINC000020453656 524263470 /nfs/dbraw/zinc/26/34/70/524263470.db2.gz CVDBIRJRVMBSAK-QFIPXVFZSA-N 1 0 449.599 4.372 50 0 IIAARO Cc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000020683317 524435237 /nfs/dbraw/zinc/43/52/37/524435237.db2.gz NNQQQZLYNBVNQY-DNRQZRRGSA-N 1 0 433.596 4.176 50 0 IIAARO COc1ccccc1NC(=O)CCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022197550 524589853 /nfs/dbraw/zinc/58/98/53/524589853.db2.gz WPZPSUSNVDPCMQ-UHFFFAOYSA-N 1 0 429.564 4.431 50 0 IIAARO COc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C2CC[NH2+]CC2)c(OC)c1 ZINC000020940940 524652641 /nfs/dbraw/zinc/65/26/41/524652641.db2.gz FNDIAIJNBKKYJO-UHFFFAOYSA-N 1 0 440.931 4.262 50 0 IIAARO COc1ccccc1[C@H](CNC(=O)[C@H](C)Oc1ccc(Br)cc1)[NH+]1CCCC1 ZINC000012906015 524789376 /nfs/dbraw/zinc/78/93/76/524789376.db2.gz YKXUMMJOPRMUNO-JXFKEZNVSA-N 1 0 447.373 4.178 50 0 IIAARO Cc1ccccc1C[N@@H+](C)[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000013056047 525130876 /nfs/dbraw/zinc/13/08/76/525130876.db2.gz HPRGUMLHCVUNEO-KRWDZBQOSA-N 1 0 435.490 4.309 50 0 IIAARO Cc1ccccc1NC(=O)Nc1ccnn1C1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000012592128 525254998 /nfs/dbraw/zinc/25/49/98/525254998.db2.gz XBUKOLYXZGDGQH-UHFFFAOYSA-N 1 0 447.539 4.444 50 0 IIAARO Cc1cccn2c(C[N@H+](C)CC[C@@H]3CCCCO3)c(C(=O)N(C)CCc3ccccc3)nc12 ZINC000012301783 525464081 /nfs/dbraw/zinc/46/40/81/525464081.db2.gz HXCKZJUIVQHBCB-QHCPKHFHSA-N 1 0 448.611 4.348 50 0 IIAARO Cc1c(C(=O)NCC[C@H]2CCC[N@H+]2C)sc2ncnc(NCCc3ccccc3F)c12 ZINC000012456820 525617037 /nfs/dbraw/zinc/61/70/37/525617037.db2.gz BTRVJQCAJPXTRP-QGZVFWFLSA-N 1 0 441.576 4.008 50 0 IIAARO Cc1ccc(-n2cc(C[N@H+]3CCC[C@@H](c4nncn4C)C3)c(-c3ccc(F)cc3)n2)cc1 ZINC000020909078 525908136 /nfs/dbraw/zinc/90/81/36/525908136.db2.gz HHFJKABCAVFDBX-HXUWFJFHSA-N 1 0 430.531 4.495 50 0 IIAARO Cc1cc(-c2ccc(S(=O)(=O)NCC3CC[NH+](Cc4ccc(C)cc4)CC3)s2)on1 ZINC000020978530 526041985 /nfs/dbraw/zinc/04/19/85/526041985.db2.gz LDHFPEFQGVYDFZ-UHFFFAOYSA-N 1 0 445.610 4.210 50 0 IIAARO Fc1ccc(C[NH2+]Cc2cccn2-c2nnc(N3CCN(c4ccccc4)CC3)s2)cc1 ZINC000020576468 526339227 /nfs/dbraw/zinc/33/92/27/526339227.db2.gz MYCFJSWIYXTTMZ-UHFFFAOYSA-N 1 0 448.571 4.084 50 0 IIAARO O=C(CCC1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1)NCc1cccc(Cl)c1 ZINC000012749883 526408802 /nfs/dbraw/zinc/40/88/02/526408802.db2.gz JJYJRESEPBPREP-UHFFFAOYSA-N 1 0 428.960 4.420 50 0 IIAARO O=C(NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1)C1CCN(C(=O)c2cccs2)CC1 ZINC000012748017 526491733 /nfs/dbraw/zinc/49/17/33/526491733.db2.gz XUKYCRUNNAAXHH-FQEVSTJZSA-N 1 0 446.016 4.207 50 0 IIAARO Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3C)c12 ZINC000022084291 526677910 /nfs/dbraw/zinc/67/79/10/526677910.db2.gz KXNASLVLEXYFBZ-UHFFFAOYSA-N 1 0 431.496 4.104 50 0 IIAARO O=C(NCc1cccc(F)c1)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035870686 526717946 /nfs/dbraw/zinc/71/79/46/526717946.db2.gz IXPQYWBERNZOIL-RSXGOPAZSA-N 1 0 447.529 4.144 50 0 IIAARO O=C(NCc1cccc(F)c1)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035870685 526719408 /nfs/dbraw/zinc/71/94/08/526719408.db2.gz IXPQYWBERNZOIL-AHWVRZQESA-N 1 0 447.529 4.144 50 0 IIAARO O=C(NCc1cccc(F)c1)[C@H]1Cc2ccccc2N2CC[N@H+](CCc3ccccc3)C[C@@H]12 ZINC000035870707 526719633 /nfs/dbraw/zinc/71/96/33/526719633.db2.gz ZMINZEFTLSFHMP-BDYUSTAISA-N 1 0 443.566 4.048 50 0 IIAARO O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(C[NH+]2CCCC2)cc1 ZINC000012749720 526755200 /nfs/dbraw/zinc/75/52/00/526755200.db2.gz VGIMRXNVPKGIGB-HSZRJFAPSA-N 1 0 435.568 4.219 50 0 IIAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(F)c(F)c1F ZINC000021822125 526767568 /nfs/dbraw/zinc/76/75/68/526767568.db2.gz LBNSKWDPGHRJIV-UHFFFAOYSA-N 1 0 439.481 4.450 50 0 IIAARO Cc1sc2nc(-c3cccs3)nc(NC[C@@H]([C@H]3CCOC3)[NH+]3CCOCC3)c2c1C ZINC000012751607 526887665 /nfs/dbraw/zinc/88/76/65/526887665.db2.gz RLXZYMHTBUCXIO-IRXDYDNUSA-N 1 0 444.626 4.186 50 0 IIAARO Cc1sc2nc(-c3cccs3)nc(N3CCN(CC[NH+]4CCCC4)CC3)c2c1C ZINC000022787653 526888077 /nfs/dbraw/zinc/88/80/77/526888077.db2.gz LUGBVQCLTLXAOC-UHFFFAOYSA-N 1 0 427.643 4.254 50 0 IIAARO O=C(c1sc(-c2ccccc2)nc1-c1ccccc1)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000022799428 526933124 /nfs/dbraw/zinc/93/31/24/526933124.db2.gz NQTWDWRKHQRUQS-UHFFFAOYSA-N 1 0 446.620 4.331 50 0 IIAARO Cc1nc(N2CCC([NH2+][C@@H](Cn3cccn3)c3ccccc3)CC2)nc2ccc(F)cc12 ZINC000012160189 526963279 /nfs/dbraw/zinc/96/32/79/526963279.db2.gz VJGQOVTTWUAPIR-DEOSSOPVSA-N 1 0 430.531 4.274 50 0 IIAARO Cn1cc(C[NH+]2CCC(c3nc4ccccc4[nH]3)CC2)c(-c2ccc3c(c2)OCCO3)n1 ZINC000012316275 527196631 /nfs/dbraw/zinc/19/66/31/527196631.db2.gz DMKJRVKQORNFIA-UHFFFAOYSA-N 1 0 429.524 4.114 50 0 IIAARO O=C(Nc1ccc(F)cc1)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035894122 527203417 /nfs/dbraw/zinc/20/34/17/527203417.db2.gz UYUUSTHGNKNXCK-ZCYQVOJMSA-N 1 0 433.502 4.467 50 0 IIAARO O=C(Nc1ccc(F)cc1)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035894121 527204013 /nfs/dbraw/zinc/20/40/13/527204013.db2.gz UYUUSTHGNKNXCK-ILBGXUMGSA-N 1 0 433.502 4.467 50 0 IIAARO O=C(Cc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2cc(=O)c3ccccc3[nH]2)CC1 ZINC000012304618 527282999 /nfs/dbraw/zinc/28/29/99/527282999.db2.gz SDPIMZJXJSQPLB-UHFFFAOYSA-N 1 0 441.535 4.155 50 0 IIAARO O=C(Nc1cccc(N2CCC([NH2+]Cc3cnn(Cc4ccccc4)c3)CC2)c1)C1CC1 ZINC000012242658 527356883 /nfs/dbraw/zinc/35/68/83/527356883.db2.gz OODUHQMYVKBURJ-UHFFFAOYSA-N 1 0 429.568 4.039 50 0 IIAARO Cc1nn(C(C)(C)C)c2nc(C)c(CCC(=O)NC[C@@H]3CC[N@@H+](C4CCCC4)C3)c(C)c12 ZINC000021167552 527575136 /nfs/dbraw/zinc/57/51/36/527575136.db2.gz VEXVHQFXIZGXIF-FQEVSTJZSA-N 1 0 439.648 4.425 50 0 IIAARO Cn1ncc2c1nc(N1CCC([NH+]3CCCCC3)CC1)nc2NCc1ccc(Cl)cc1 ZINC000021929298 527581588 /nfs/dbraw/zinc/58/15/88/527581588.db2.gz LYXXWKZDRPNVLG-UHFFFAOYSA-N 1 0 439.995 4.084 50 0 IIAARO Cn1ncc2c1nc(N1CC[NH+](C3CCCCC3)CC1)nc2Nc1ccc(Cl)cc1 ZINC000021928478 527581871 /nfs/dbraw/zinc/58/18/71/527581871.db2.gz KZKXCMFRXAVFAC-UHFFFAOYSA-N 1 0 425.968 4.215 50 0 IIAARO O=C(/C=C/c1ccco1)N(C[C@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012594440 527639030 /nfs/dbraw/zinc/63/90/30/527639030.db2.gz UWNBAWMZSACJNN-ZMXFDXOUSA-N 1 0 434.580 4.180 50 0 IIAARO O[C@@H](COCC(c1ccccc1)c1ccccc1)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000035590804 527656704 /nfs/dbraw/zinc/65/67/04/527656704.db2.gz USGAJJFXPKSHDJ-AREMUKBSSA-N 1 0 434.555 4.157 50 0 IIAARO O[C@@]1(c2ccccc2)CC[N@H+](Cc2c[nH]nc2-c2ccc3c(c2)OCO3)[C@H]2CCCC[C@@H]21 ZINC000012317416 527682653 /nfs/dbraw/zinc/68/26/53/527682653.db2.gz BCRBIMCWXKFKTH-AOJNWGRGSA-N 1 0 431.536 4.458 50 0 IIAARO Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ccc(OC[C@@H]4CCCC[N@@H+]4C)cc3)c12 ZINC000036616647 527683987 /nfs/dbraw/zinc/68/39/87/527683987.db2.gz MYKWCCVBQMEYKI-IBGZPJMESA-N 1 0 433.556 4.270 50 0 IIAARO COc1ccc(Br)cc1C[N@@H+]1CCC[C@H](C(=O)N(C)Cc2ccccc2)C1 ZINC000002734747 555805726 /nfs/dbraw/zinc/80/57/26/555805726.db2.gz HSPRQEFFNKFHOP-SFHVURJKSA-N 1 0 431.374 4.328 50 0 IIAARO COCCN(C[C@H]1C[N@H+](Cc2ccc(C)cc2)C[C@H]1c1ccc(F)cc1)C(=O)C(C)C ZINC000034754901 555899898 /nfs/dbraw/zinc/89/98/98/555899898.db2.gz JYPNQLAITXMONF-NOZRDPDXSA-N 1 0 426.576 4.481 50 0 IIAARO CCCCc1ccc(C(=O)N2CCC([NH+]3CCC(C(=O)NCC(C)C)CC3)CC2)cc1 ZINC000034911971 555925614 /nfs/dbraw/zinc/92/56/14/555925614.db2.gz XBOXMYSSXGRAQR-UHFFFAOYSA-N 1 0 427.633 4.118 50 0 IIAARO CC1(C)CC(NC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)CC(C)(C)[NH2+]1 ZINC000002794440 556145194 /nfs/dbraw/zinc/14/51/94/556145194.db2.gz LLCHFPLYDWYCNM-UHFFFAOYSA-N 1 0 425.360 4.265 50 0 IIAARO CC[NH+](CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)S2 ZINC000004466053 556309509 /nfs/dbraw/zinc/30/95/09/556309509.db2.gz ZXWLLRQFVGQWBH-XSFVSMFZSA-N 1 0 429.973 4.497 50 0 IIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1F)S2 ZINC000004466023 556309549 /nfs/dbraw/zinc/30/95/49/556309549.db2.gz SPCVDRWAFFUROT-VYVDHXHBSA-N 1 0 425.529 4.125 50 0 IIAARO CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NCC[N@@H+]2CCCC[C@@H]2CC)c1C ZINC000009830259 556310439 /nfs/dbraw/zinc/31/04/39/556310439.db2.gz GBPHNLAERCYAQR-QFIPXVFZSA-N 1 0 439.600 4.329 50 0 IIAARO Cn1nnnc1SCC[NH2+]Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000013942029 556338837 /nfs/dbraw/zinc/33/88/37/556338837.db2.gz POVKUPNNRUMPSU-UHFFFAOYSA-N 1 0 439.972 4.478 50 0 IIAARO CCN(CCn1cccn1)C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000011771210 556350223 /nfs/dbraw/zinc/35/02/23/556350223.db2.gz VLNVWWGPSCRMDH-UHFFFAOYSA-N 1 0 446.595 4.131 50 0 IIAARO COc1ccccc1CCNC(=O)[C@@H]1CC12CC[NH+](Cc1cc(C)c(OC)cc1C)CC2 ZINC000011813561 556356813 /nfs/dbraw/zinc/35/68/13/556356813.db2.gz CROYNWPWTJDGQV-QHCPKHFHSA-N 1 0 436.596 4.282 50 0 IIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000014183899 556383743 /nfs/dbraw/zinc/38/37/43/556383743.db2.gz UDBMODXEBZYKST-UHFFFAOYSA-N 1 0 442.003 4.350 50 0 IIAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccsc2)CCO3)C1 ZINC000012001477 556385613 /nfs/dbraw/zinc/38/56/13/556385613.db2.gz KFBHKTZFZDYYFR-JOCHJYFZSA-N 1 0 441.641 4.223 50 0 IIAARO COc1cccc(CC(=O)NC[C@H]2CCC3(CC[NH+](CCCc4ccccc4)CC3)O2)c1 ZINC000012052702 556392724 /nfs/dbraw/zinc/39/27/24/556392724.db2.gz BRBHIXFPTJWYTH-RUZDIDTESA-N 1 0 436.596 4.000 50 0 IIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(O)cc1 ZINC000032623143 556410477 /nfs/dbraw/zinc/41/04/77/556410477.db2.gz OQKSCNHCJMHCBX-OAQYLSRUSA-N 1 0 440.927 4.429 50 0 IIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3ccsc3)CC2)N1Cc1ccccc1 ZINC000014536170 556423480 /nfs/dbraw/zinc/42/34/80/556423480.db2.gz JZEAHTZHQVYFII-UHFFFAOYSA-N 1 0 446.576 4.142 50 0 IIAARO CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1cc3ccccc3[nH]1)CC2 ZINC000014750244 556443256 /nfs/dbraw/zinc/44/32/56/556443256.db2.gz YAZYEFWTHKPGBZ-UHFFFAOYSA-N 1 0 445.567 4.018 50 0 IIAARO Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CC[NH+](Cc3ccc(F)cc3)CC2)n(C)n1 ZINC000014878756 556452486 /nfs/dbraw/zinc/45/24/86/556452486.db2.gz OTKWICJQMVLSKY-VWLOTQADSA-N 1 0 448.586 4.463 50 0 IIAARO COc1cc(CNc2nc(C)c(-c3ccn(C[C@H]4CCC[N@H+](C)C4)n3)s2)cc(OC)c1 ZINC000014879446 556452858 /nfs/dbraw/zinc/45/28/58/556452858.db2.gz WRGYRFNJOKMCDV-KRWDZBQOSA-N 1 0 441.601 4.286 50 0 IIAARO CC[N@@H+](Cc1ccccc1)Cc1ccc(C(=O)NCC2C3CC4CC(C3)CC2C4)c(=O)[nH]1 ZINC000014950623 556460793 /nfs/dbraw/zinc/46/07/93/556460793.db2.gz ZZYSFVUZSJJSAB-UHFFFAOYSA-N 1 0 433.596 4.199 50 0 IIAARO C[C@H]([NH2+]C[C@@H](c1c[nH]c2ccccc21)c1ccccc1)C(=O)NC(=O)NCc1ccccc1 ZINC000028800001 556461138 /nfs/dbraw/zinc/46/11/38/556461138.db2.gz DVJNRWIRUKXULL-WMZHIEFXSA-N 1 0 440.547 4.304 50 0 IIAARO Cc1nn(-c2ccc(F)cc2)c(C)c1C[N@@H+]1CCC[C@H](CNC(=O)c2cccs2)C1 ZINC000014976100 556468913 /nfs/dbraw/zinc/46/89/13/556468913.db2.gz OBJROZAXIRWESC-GOSISDBHSA-N 1 0 426.561 4.332 50 0 IIAARO COC(=O)c1ccc(C[NH2+]CC[C@@H]2CCC(=O)N2CC2(c3ccccc3)CCCC2)cc1 ZINC000014988412 556473750 /nfs/dbraw/zinc/47/37/50/556473750.db2.gz HBJKTGXBDIAAMF-DEOSSOPVSA-N 1 0 434.580 4.456 50 0 IIAARO O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@@H]([NH2+]C1Cc2ccccc2C1)CC3 ZINC000014989326 556473942 /nfs/dbraw/zinc/47/39/42/556473942.db2.gz XOMRZIHMBNRUAL-IBGZPJMESA-N 1 0 445.563 4.260 50 0 IIAARO CC(C)c1ccc(C[N@H+]2CCc3nnc([C@@H](NC(=O)c4ccoc4)C(C)C)n3CC2)cc1 ZINC000014994065 556476933 /nfs/dbraw/zinc/47/69/33/556476933.db2.gz RLJNOXRDVYBBRT-QHCPKHFHSA-N 1 0 435.572 4.180 50 0 IIAARO O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CC[NH+](Cc2ccc(CO)o2)CC1 ZINC000015065196 556492470 /nfs/dbraw/zinc/49/24/70/556492470.db2.gz VRYIJVXYZOCEBG-UHFFFAOYSA-N 1 0 430.508 4.166 50 0 IIAARO O=C(NCc1cccnc1)c1cc2cc(C3(O)CC[NH+](C[C@@H]4CC=CCC4)CC3)ccc2o1 ZINC000015072427 556496993 /nfs/dbraw/zinc/49/69/93/556496993.db2.gz YPMYYBNEPVYATH-HXUWFJFHSA-N 1 0 445.563 4.398 50 0 IIAARO COc1ccc(OC)c(NC(=O)N(C)C[C@@H]2CCC[N@H+](CCc3ccccc3OC)C2)c1 ZINC000015073109 556497238 /nfs/dbraw/zinc/49/72/38/556497238.db2.gz BZQOQRRKNJXPSI-IBGZPJMESA-N 1 0 441.572 4.131 50 0 IIAARO COc1ccccc1N1CC[NH+]([C@H]2CCCN(C(=O)CCCCc3ccccc3)C2)CC1 ZINC000015073119 556497399 /nfs/dbraw/zinc/49/73/99/556497399.db2.gz FKOFAFQJIWFMMN-DEOSSOPVSA-N 1 0 435.612 4.221 50 0 IIAARO CC(=O)c1cc(CC(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)cs1 ZINC000015073734 556497745 /nfs/dbraw/zinc/49/77/45/556497745.db2.gz IHHAQDLPSUKDDK-QFIPXVFZSA-N 1 0 432.630 4.155 50 0 IIAARO CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000013523494 556512303 /nfs/dbraw/zinc/51/23/03/556512303.db2.gz JWTQCVWAAYGGOM-YKSBVNFPSA-N 1 0 437.584 4.108 50 0 IIAARO Cc1c(C)c2cc(Cl)c(O[C@H](C)C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)cc2oc1=O ZINC000013557657 556517599 /nfs/dbraw/zinc/51/75/99/556517599.db2.gz RJGCIDAAPYSORB-CQSZACIVSA-N 1 0 434.964 4.256 50 0 IIAARO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)c1cccc(OCc2cn3ccccc3n2)c1 ZINC000032899702 556531335 /nfs/dbraw/zinc/53/13/35/556531335.db2.gz KOROEOKTXCTVOL-VWLOTQADSA-N 1 0 440.547 4.480 50 0 IIAARO CC[C@H](C)NC(=O)c1coc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000034684536 556580677 /nfs/dbraw/zinc/58/06/77/556580677.db2.gz AOOLLSGUGWRDDO-FQEVSTJZSA-N 1 0 432.568 4.110 50 0 IIAARO COc1ccccc1/C=C1\Oc2ccc(C(=O)NCC[N@H+](C)C3CCCCC3)cc2NC1=O ZINC000032983773 556602731 /nfs/dbraw/zinc/60/27/31/556602731.db2.gz JPXJEDPCNKZUNJ-ULJHMMPZSA-N 1 0 449.551 4.062 50 0 IIAARO COc1ccc(/C=C/C(=O)NCCCN2CCC([N@H+](C)[C@@H]3CCCC[C@H]3C)CC2)cc1 ZINC000005057763 556627947 /nfs/dbraw/zinc/62/79/47/556627947.db2.gz YDSMCGCCFXJMPY-HLEHNYBKSA-N 1 0 427.633 4.190 50 0 IIAARO CCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000016751548 556637482 /nfs/dbraw/zinc/63/74/82/556637482.db2.gz XKBOVNSOJAEHEK-JOCHJYFZSA-N 1 0 438.499 4.218 50 0 IIAARO CCCC[N@H+](C)CCCNC(=O)C1CCN(c2nc3ccc(OCC)cc3s2)CC1 ZINC000005137088 556640015 /nfs/dbraw/zinc/64/00/15/556640015.db2.gz AWFZJBGBTUXWSL-UHFFFAOYSA-N 1 0 432.634 4.150 50 0 IIAARO Cn1ncc2c1nc(N1CC[NH+](Cc3ccccc3)CC1)nc2Nc1ccc(Cl)cc1 ZINC000017148921 556670177 /nfs/dbraw/zinc/67/01/77/556670177.db2.gz MNXAYPIGVNNFJB-UHFFFAOYSA-N 1 0 433.947 4.083 50 0 IIAARO O=C(NCCC[NH+]1CCCC1)c1cccc([C@@H]2CCCN(C(=O)Nc3ccccc3)C2)c1 ZINC000033035778 556718350 /nfs/dbraw/zinc/71/83/50/556718350.db2.gz IESKPYNCBPFUIJ-HSZRJFAPSA-N 1 0 434.584 4.314 50 0 IIAARO O=C(c1cnc2ccc(F)cc2c1N1CC[NH+](C2CCCCC2)CC1)N1CCSCC1 ZINC000072328411 556725506 /nfs/dbraw/zinc/72/55/06/556725506.db2.gz USELBNKPSBMXPQ-UHFFFAOYSA-N 1 0 442.604 4.018 50 0 IIAARO O=C(c1cccc(F)c1)N1CCC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000055042550 556732757 /nfs/dbraw/zinc/73/27/57/556732757.db2.gz VMUMYXWLUSORAQ-OAQYLSRUSA-N 1 0 435.465 4.271 50 0 IIAARO CN(Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn21)Cc1ccccc1 ZINC000055225877 556738345 /nfs/dbraw/zinc/73/83/45/556738345.db2.gz YVQXYZKVSDLTEJ-UHFFFAOYSA-N 1 0 445.611 4.057 50 0 IIAARO COCCC[NH2+]C[C@H]1[C@H](Oc2ccc(Cl)cc2Cl)C(=O)N1c1cccc(C)c1C ZINC000009835543 556744001 /nfs/dbraw/zinc/74/40/01/556744001.db2.gz NCHCVLAOGHGJJX-FPOVZHCZSA-N 1 0 437.367 4.399 50 0 IIAARO COc1cc(C(=O)N(CCCc2ccccc2)CC[NH+](C)C)cc(OC)c1Br ZINC000058157335 556763053 /nfs/dbraw/zinc/76/30/53/556763053.db2.gz FZSOQIWAHUCBFN-UHFFFAOYSA-N 1 0 449.389 4.103 50 0 IIAARO Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)NC[C@H](C1CCCCC1)[NH+](C)C ZINC000058161087 556764969 /nfs/dbraw/zinc/76/49/69/556764969.db2.gz CLZKKHSLSXLSNF-HSZRJFAPSA-N 1 0 428.621 4.499 50 0 IIAARO C[C@@H](Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)N(C)Cc1ccccc1 ZINC000058160797 556764973 /nfs/dbraw/zinc/76/49/73/556764973.db2.gz JOHYHDYJIDOQJJ-HSZRJFAPSA-N 1 0 442.607 4.468 50 0 IIAARO C[C@@H]1CCC[N@H+](CCCCNC(=O)NCc2ccc(C(=O)N3CCCC[C@@H]3C)cc2)C1 ZINC000058175427 556769136 /nfs/dbraw/zinc/76/91/36/556769136.db2.gz QYCFUCZZNWMFKY-RTWAWAEBSA-N 1 0 428.621 4.013 50 0 IIAARO CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC[C@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000034171025 556799349 /nfs/dbraw/zinc/79/93/49/556799349.db2.gz CUOSKCZUEOACLV-BWKHYTDRSA-N 1 0 440.550 4.420 50 0 IIAARO CC[NH+](CC)CCCNC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 ZINC000003315958 556809950 /nfs/dbraw/zinc/80/99/50/556809950.db2.gz IJVBOVIHZRRBEG-SAPNQHFASA-N 1 0 432.568 4.409 50 0 IIAARO Cc1cc(N2CCN(C(=O)Nc3ccc(C)c(Cl)c3)CC2)nc(N2CCCCC2)[nH+]1 ZINC000065363280 556834743 /nfs/dbraw/zinc/83/47/43/556834743.db2.gz FCFFRYWYWQFCIV-UHFFFAOYSA-N 1 0 428.968 4.091 50 0 IIAARO Cc1cccc(N2CC[NH+](Cc3cccc(OCCCNC(=O)c4ccoc4)c3)CC2)c1C ZINC000067434614 556842731 /nfs/dbraw/zinc/84/27/31/556842731.db2.gz MODOMVCMOQEHHV-UHFFFAOYSA-N 1 0 447.579 4.418 50 0 IIAARO Cc1ccc(CNC(=O)Cn2cc(-c3nnc(C[NH+]4CCCCC4)o3)c3ccccc32)cc1 ZINC000033129338 556868325 /nfs/dbraw/zinc/86/83/25/556868325.db2.gz UZKCVLIWRZPPAU-UHFFFAOYSA-N 1 0 443.551 4.302 50 0 IIAARO CC(=O)c1ccc(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019834669 556927601 /nfs/dbraw/zinc/92/76/01/556927601.db2.gz IKBDGEHSUOBJMR-AREMUKBSSA-N 1 0 444.575 4.036 50 0 IIAARO COc1cccc(-c2cc(C(F)(F)F)nc(N3CC[NH+](Cc4ccccc4)CC3)n2)c1 ZINC000019894410 556940386 /nfs/dbraw/zinc/94/03/86/556940386.db2.gz CAROIFDLLATSIP-UHFFFAOYSA-N 1 0 428.458 4.493 50 0 IIAARO C[C@@H](Cn1cncn1)[NH2+]Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 ZINC000097102660 556988443 /nfs/dbraw/zinc/98/84/43/556988443.db2.gz TYUNGWBWCYXHIN-QHCPKHFHSA-N 1 0 448.574 4.493 50 0 IIAARO O[C@@H](COc1ccc(Cl)cc1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020421544 557015102 /nfs/dbraw/zinc/01/51/02/557015102.db2.gz VQHAOQQISZFQJS-XMMPIXPASA-N 1 0 436.983 4.487 50 0 IIAARO COc1ccc(C[N@H+](Cc2cc(=O)n3ccsc3n2)[C@@H](C)Cc2cccs2)cc1 ZINC000023054970 557060459 /nfs/dbraw/zinc/06/04/59/557060459.db2.gz NHBKYTXTCILRRQ-INIZCTEOSA-N 1 0 425.579 4.460 50 0 IIAARO CC(=O)N[C@@H](CC(=O)NCc1ccccc1C[N@H+]1C[C@H](C)C[C@H](C)C1)c1cccs1 ZINC000048375030 557076352 /nfs/dbraw/zinc/07/63/52/557076352.db2.gz VMSBKEVHWJULOK-SVMVAKDDSA-N 1 0 427.614 4.110 50 0 IIAARO Cc1c(C[N@H+]2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)c(=O)n(-c2ccccc2)n1C ZINC000023339365 557085656 /nfs/dbraw/zinc/08/56/56/557085656.db2.gz XDZZASQZPMEHDP-QFIPXVFZSA-N 1 0 447.579 4.367 50 0 IIAARO CCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2cccc(OCc3ccccc3)c2)CN1Cc1ccccc1 ZINC000023362624 557087901 /nfs/dbraw/zinc/08/79/01/557087901.db2.gz ZLEKGXYQPKLKEI-BDYUSTAISA-N 1 0 443.591 4.134 50 0 IIAARO CCc1ccc(-c2noc(CCC(=O)NC[C@@H](c3ccc(OC)cc3)[NH+]3CCCC3)n2)cc1 ZINC000023392048 557090360 /nfs/dbraw/zinc/09/03/60/557090360.db2.gz FJUIAVVDMOINAF-QHCPKHFHSA-N 1 0 448.567 4.194 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2cc(-c3ccncc3)nc3ccccc32)[NH+](C)C)cc1 ZINC000023488148 557095015 /nfs/dbraw/zinc/09/50/15/557095015.db2.gz AGEOTWHYYIBWFW-VWLOTQADSA-N 1 0 426.520 4.338 50 0 IIAARO CC[C@@H]([NH2+]Cc1cn(Cc2ccccc2)nc1-c1ccccc1)C(=O)Nc1cc(C)on1 ZINC000023629535 557101542 /nfs/dbraw/zinc/10/15/42/557101542.db2.gz WRHSXBZNTAHEEK-JOCHJYFZSA-N 1 0 429.524 4.402 50 0 IIAARO CN(Cc1ccccc1)c1ccc(-c2noc(CN3CC[NH+](C4CCCCC4)CC3)n2)cn1 ZINC000049409697 557104970 /nfs/dbraw/zinc/10/49/70/557104970.db2.gz PXOWZHKSIZORFF-UHFFFAOYSA-N 1 0 446.599 4.218 50 0 IIAARO COc1ccc(C[N@H+](Cc2nn3c(nc(C)cc3=O)s2)[C@@H](C)Cc2cccs2)cc1 ZINC000024893023 557177319 /nfs/dbraw/zinc/17/73/19/557177319.db2.gz GEHHJTGUWTZOEE-INIZCTEOSA-N 1 0 440.594 4.163 50 0 IIAARO O=C(C[NH2+][C@@H](Cc1ccccc1)c1ccccc1)NCC1(c2ccccc2)CCOCC1 ZINC000069946517 557213087 /nfs/dbraw/zinc/21/30/87/557213087.db2.gz NLPZIDANGRPLRY-SANMLTNESA-N 1 0 428.576 4.425 50 0 IIAARO Cc1nn(C)c(C)c1CC(=O)N(Cc1ccc(OCCC(C)C)cc1)CC(C)(C)[NH+](C)C ZINC000072272107 557267449 /nfs/dbraw/zinc/26/74/49/557267449.db2.gz AXQSJTCIXGTECJ-UHFFFAOYSA-N 1 0 442.648 4.373 50 0 IIAARO CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](C[C@@H](C)c1ccccc1)CC2 ZINC000014531799 557339706 /nfs/dbraw/zinc/33/97/06/557339706.db2.gz RQSBQEFMOLRYJJ-OAQYLSRUSA-N 1 0 434.584 4.140 50 0 IIAARO Cc1csc(-c2cccc(NC(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C[C@H]3CO)c2)n1 ZINC000107148821 557534761 /nfs/dbraw/zinc/53/47/61/557534761.db2.gz MGABPGKLWMHMHZ-UNMCSNQZSA-N 1 0 436.581 4.123 50 0 IIAARO Cn1ccc2cc(NC(=O)[C@@]3(C)CCC(=O)N3C3CC[NH+](Cc4ccccc4)CC3)ccc21 ZINC000108638407 557543374 /nfs/dbraw/zinc/54/33/74/557543374.db2.gz YWIGTKXCSKHRGA-HHHXNRCGSA-N 1 0 444.579 4.163 50 0 IIAARO CC1CC[NH+](C[C@H]2CCCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)C2)CC1 ZINC000242001094 557847320 /nfs/dbraw/zinc/84/73/20/557847320.db2.gz VCXWAGJDHWAJAF-MRXNPFEDSA-N 1 0 436.478 4.340 50 0 IIAARO CC[NH+](CC)CCCNc1nc(-n2nc(C)cc2C)nc2sc3c(c21)CC(C)(C)OC3 ZINC000002408530 562927433 /nfs/dbraw/zinc/92/74/33/562927433.db2.gz KCGDIPHRRPJODH-UHFFFAOYSA-N 1 0 442.633 4.489 50 0 IIAARO C[N@@H+](Cc1ccc(Br)cc1)C[C@@H](O)COc1cccc(Br)c1 ZINC000002651479 562929328 /nfs/dbraw/zinc/92/93/28/562929328.db2.gz ANGVEPFEISKGIC-MRXNPFEDSA-N 1 0 429.152 4.083 50 0 IIAARO CC[NH+](CC)CCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)c(C)c2)c1C ZINC000006808945 562948413 /nfs/dbraw/zinc/94/84/13/562948413.db2.gz WLEIYRXNPBWQNT-UHFFFAOYSA-N 1 0 435.616 4.353 50 0 IIAARO CCOC(=O)c1c(C)oc2nc(C)nc(NCC3CC[NH+](Cc4ccc(F)cc4)CC3)c21 ZINC000008596014 562953747 /nfs/dbraw/zinc/95/37/47/562953747.db2.gz AZRVJRGHANWSEW-UHFFFAOYSA-N 1 0 440.519 4.480 50 0 IIAARO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)COc1ccc(N(C)C(=O)C(C)(C)C)cc1 ZINC000009440416 562971155 /nfs/dbraw/zinc/97/11/55/562971155.db2.gz KQAFMCZKNKXFKS-UPVQGACJSA-N 1 0 449.595 4.217 50 0 IIAARO CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c12 ZINC000009487629 562971874 /nfs/dbraw/zinc/97/18/74/562971874.db2.gz RHSLRERFBYNOCK-UHFFFAOYSA-N 1 0 448.563 4.214 50 0 IIAARO Cc1ccccc1C1=NO[C@@H](C[N@@H+](Cc2ccccc2)C[C@@H](O)COCc2ccco2)C1 ZINC000104982523 568622774 /nfs/dbraw/zinc/62/27/74/568622774.db2.gz MRQYSCHCGOUHCA-ISKFKSNPSA-N 1 0 434.536 4.161 50 0 IIAARO CC(C)COC[C@@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104984284 568623226 /nfs/dbraw/zinc/62/32/26/568623226.db2.gz VWELLJAHZMKOKP-XZOQPEGZSA-N 1 0 430.976 4.369 50 0 IIAARO CC(C)OC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104983016 568623852 /nfs/dbraw/zinc/62/38/52/568623852.db2.gz CXXQPONNTZEJHG-FCHUYYIVSA-N 1 0 434.939 4.260 50 0 IIAARO O[C@@H](COc1ccc2c(c1)CCC2)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000001153403 568663400 /nfs/dbraw/zinc/66/34/00/568663400.db2.gz ZPOCRGWTEAMRMZ-HHHXNRCGSA-N 1 0 442.603 4.322 50 0 IIAARO CN(Cc1ccccc1C[NH+](C)C)C(=O)c1ccc(-c2cccc(-n3cnnc3)c2)cc1 ZINC000534592812 568758697 /nfs/dbraw/zinc/75/86/97/568758697.db2.gz PQJUJPCIPHPTKY-UHFFFAOYSA-N 1 0 425.536 4.268 50 0 IIAARO O=C(Nc1ccccc1Oc1ccccc1)N[C@@H]1CC[N@@H+](Cc2ccccc2)C[C@H]1CO ZINC000084535861 568798601 /nfs/dbraw/zinc/79/86/01/568798601.db2.gz KJKUGEAELYWBPP-JTHBVZDNSA-N 1 0 431.536 4.483 50 0 IIAARO CC(C)Cc1ccc([C@H]([NH2+]CC(=O)Nc2cc(S(C)(=O)=O)ccc2F)C(C)C)cc1 ZINC000084575136 568798784 /nfs/dbraw/zinc/79/87/84/568798784.db2.gz ZCDQIUVOEHJMOU-HSZRJFAPSA-N 1 0 434.577 4.353 50 0 IIAARO CCCC[N@H+](CCNC(=O)c1c(C)oc2ncnc(N3CCCCC3)c21)Cc1ccco1 ZINC000015727596 568812767 /nfs/dbraw/zinc/81/27/67/568812767.db2.gz WWUFAGHIEPKSHG-UHFFFAOYSA-N 1 0 439.560 4.147 50 0 IIAARO O=C(NCC1CC[NH+](CCc2cccs2)CC1)c1noc2c1CCc1sccc1-2 ZINC000015733311 568815732 /nfs/dbraw/zinc/81/57/32/568815732.db2.gz QTCNBAAXOAYZFJ-UHFFFAOYSA-N 1 0 427.595 4.248 50 0 IIAARO CCc1cc2c(cc1S(=O)(=O)NCC[NH+]1CCCCCC1)[nH]c1c2C(=O)CC(C)(C)C1 ZINC000015733836 568815984 /nfs/dbraw/zinc/81/59/84/568815984.db2.gz UBIVLQPRHZQMJN-UHFFFAOYSA-N 1 0 445.629 4.040 50 0 IIAARO Cc1ccc2nc3sc(C(=O)NCC4CC[NH+](Cc5cncnc5)CC4)cc3cc2c1 ZINC000085393298 568817295 /nfs/dbraw/zinc/81/72/95/568817295.db2.gz UONOMLCKVSBTJR-UHFFFAOYSA-N 1 0 431.565 4.190 50 0 IIAARO CC(=O)Nc1ccc(Cc2nc3cc(C(=O)NCCC[N@H+]4CCCC[C@@H]4C)ccc3[nH]2)cc1 ZINC000015863824 568849493 /nfs/dbraw/zinc/84/94/93/568849493.db2.gz WCPJOMZVAPJUJY-SFHVURJKSA-N 1 0 447.583 4.106 50 0 IIAARO CC(C)OC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146317 568962117 /nfs/dbraw/zinc/96/21/17/568962117.db2.gz CXXQPONNTZEJHG-VXKWHMMOSA-N 1 0 434.939 4.260 50 0 IIAARO CC(C)NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169678933 568990277 /nfs/dbraw/zinc/99/02/77/568990277.db2.gz LZQUGPRWUMASCB-UNMCSNQZSA-N 1 0 431.502 4.093 50 0 IIAARO CC[C@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1 ZINC000036308876 568995608 /nfs/dbraw/zinc/99/56/08/568995608.db2.gz YKDCUEZJYOAUCL-REWPJTCUSA-N 1 0 444.641 4.469 50 0 IIAARO CCc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@@H](O)CC)CC2)c1Cc1ccc(F)cc1 ZINC000036340807 569078451 /nfs/dbraw/zinc/07/84/51/569078451.db2.gz LKWGUUDFGGUGEK-QHCPKHFHSA-N 1 0 448.586 4.329 50 0 IIAARO COc1ccc(C2=NN(C(=O)C[NH+]3CCC(C)CC3)[C@H](c3ccc(F)cc3)C2)c(OC)c1 ZINC000036341335 569079304 /nfs/dbraw/zinc/07/93/04/569079304.db2.gz GKSLXANXORRLRD-QHCPKHFHSA-N 1 0 439.531 4.253 50 0 IIAARO COC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036346711 569081447 /nfs/dbraw/zinc/08/14/47/569081447.db2.gz ICJUOJJMMIEPDL-NRFANRHFSA-N 1 0 445.510 4.469 50 0 IIAARO O=C(COc1coc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1=O)Nc1ccccc1 ZINC000036352862 569083979 /nfs/dbraw/zinc/08/39/79/569083979.db2.gz ZBBOOFQEXSBABQ-UHFFFAOYSA-N 1 0 432.520 4.112 50 0 IIAARO Cc1ccc(Oc2nccnc2SCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000065110970 569106239 /nfs/dbraw/zinc/10/62/39/569106239.db2.gz DCEGXCHXUUISBK-UHFFFAOYSA-N 1 0 448.592 4.450 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccn2c(c1)nnc2-c1ccc(Cl)cc1 ZINC000065296157 569131634 /nfs/dbraw/zinc/13/16/34/569131634.db2.gz GTEKMBBPOMPACZ-UHFFFAOYSA-N 1 0 445.954 4.444 50 0 IIAARO C[C@@H](C(=O)Nc1ccc(Br)cc1)[N@@H+]1CCC[C@H](C(=O)Nc2ccccc2)C1 ZINC000037210716 569140826 /nfs/dbraw/zinc/14/08/26/569140826.db2.gz NJFOKFGMJMJSBQ-HOTGVXAUSA-N 1 0 430.346 4.127 50 0 IIAARO Cc1nc(-c2cccc(NC(=O)NCc3ccccc3C[N@@H+]3CCC[C@H]3CO)c2)oc1C ZINC000170609697 569144702 /nfs/dbraw/zinc/14/47/02/569144702.db2.gz QMNJGDLIGQNFSY-QHCPKHFHSA-N 1 0 434.540 4.237 50 0 IIAARO O=C(Nc1cccc2c1CN(CC(F)(F)F)C2)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000170609529 569144798 /nfs/dbraw/zinc/14/47/98/569144798.db2.gz SULBKZISZCZLAP-UHFFFAOYSA-N 1 0 432.490 4.351 50 0 IIAARO Cc1cc2oc(=O)cc(C[NH+]3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)c2cc1C ZINC000014328569 569158695 /nfs/dbraw/zinc/15/86/95/569158695.db2.gz SGHWKFYOJMOGIJ-UHFFFAOYSA-N 1 0 433.504 4.276 50 0 IIAARO C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCCN2Cc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)C1 ZINC000252489387 569186746 /nfs/dbraw/zinc/18/67/46/569186746.db2.gz JPUUZIVPOXBCIV-SEPFQZFQSA-N 1 0 448.654 4.365 50 0 IIAARO CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccn(CC[NH+](C)C)n1 ZINC000078718500 569318568 /nfs/dbraw/zinc/31/85/68/569318568.db2.gz OPEQLMUPFIEWQD-KRWDZBQOSA-N 1 0 431.890 4.192 50 0 IIAARO Cc1ccc(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000019367640 569319031 /nfs/dbraw/zinc/31/90/31/569319031.db2.gz VNLCTNXQRFQKHM-AREMUKBSSA-N 1 0 430.592 4.450 50 0 IIAARO C[C@H](NC(=O)CCNc1ncc(C(F)(F)F)cc1Cl)[C@@H]1CCC[N@@H+](C2CCC2)C1 ZINC000095469130 569371396 /nfs/dbraw/zinc/37/13/96/569371396.db2.gz WJBZKIMZARVSQZ-UONOGXRCSA-N 1 0 432.918 4.325 50 0 IIAARO CCN(C(=O)Nc1ccccc1N1C[C@@H](C)O[C@@H](C)C1)[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000095942633 569375560 /nfs/dbraw/zinc/37/55/60/569375560.db2.gz ALGDMLUEZYZRDO-FUPPJEDESA-N 1 0 436.600 4.429 50 0 IIAARO CC(C)(C)CC(=O)N1CCC([NH2+][C@H]2CCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1 ZINC000095995892 569378792 /nfs/dbraw/zinc/37/87/92/569378792.db2.gz SDDWRWQRPUTHBX-SFHVURJKSA-N 1 0 426.388 4.116 50 0 IIAARO CCOc1ccc(CC(=O)N2CCC([N@@H+]3CCC[C@H]3COCc3ccccc3)CC2)cc1 ZINC000225630801 569406247 /nfs/dbraw/zinc/40/62/47/569406247.db2.gz PNCGJVMKSFRMSD-VWLOTQADSA-N 1 0 436.596 4.300 50 0 IIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCC(C)CC1 ZINC000670417843 569409896 /nfs/dbraw/zinc/40/98/96/569409896.db2.gz SGACHQKCZOYJAM-JNDMAISQSA-N 1 0 441.660 4.311 50 0 IIAARO CN(CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1ccsc1 ZINC000057335931 569431279 /nfs/dbraw/zinc/43/12/79/569431279.db2.gz KXUZDQYPYIUZIX-UHFFFAOYSA-N 1 0 434.609 4.141 50 0 IIAARO O=C(NCc1cccs1)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000002960470 569432729 /nfs/dbraw/zinc/43/27/29/569432729.db2.gz QRGOWFSWCZCYRX-UHFFFAOYSA-N 1 0 445.592 4.253 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)NCc1ccc(NC(=O)C(C)C)cc1)c1cccc(OC)c1 ZINC000031031376 569452691 /nfs/dbraw/zinc/45/26/91/569452691.db2.gz IIDUOPALQJMWIX-HSZRJFAPSA-N 1 0 440.588 4.172 50 0 IIAARO CCCn1c(C)c(C(=O)NCCC[NH+]2CCN(c3ccccc3)CC2)c2cc(OC)ccc21 ZINC000031239679 569455104 /nfs/dbraw/zinc/45/51/04/569455104.db2.gz KBMQMNHDWTVSQE-UHFFFAOYSA-N 1 0 448.611 4.310 50 0 IIAARO CC(C)[N@H+](C)CC1CCN(C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)CC1 ZINC000039563989 569481753 /nfs/dbraw/zinc/48/17/53/569481753.db2.gz MJAOPWXTPNESHF-UHFFFAOYSA-N 1 0 441.641 4.444 50 0 IIAARO O=C(CCC(=O)c1ccc2c(c1)OCCCO2)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000039996872 569482428 /nfs/dbraw/zinc/48/24/28/569482428.db2.gz ZBZSZCPOCYDSCP-UHFFFAOYSA-N 1 0 436.552 4.113 50 0 IIAARO C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCC(C(=O)N2CCCCCC2)CC1 ZINC000008923161 569487033 /nfs/dbraw/zinc/48/70/33/569487033.db2.gz FDLUZKDBITXAIU-JOCHJYFZSA-N 1 0 447.623 4.395 50 0 IIAARO C[NH+](C)[C@H](CNC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccs1 ZINC000040099033 569487564 /nfs/dbraw/zinc/48/75/64/569487564.db2.gz VWZCMQWNHFYFAY-QGZVFWFLSA-N 1 0 442.507 4.028 50 0 IIAARO C[NH+]1CCN(c2ccc(NC(=O)c3csc(-c4ccco4)n3)c(C(F)(F)F)c2)CC1 ZINC000040142758 569491910 /nfs/dbraw/zinc/49/19/10/569491910.db2.gz CIIWUBUYPQAHKF-UHFFFAOYSA-N 1 0 436.459 4.426 50 0 IIAARO O=C(Cn1ccc2ccc(Br)cc21)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000040283090 569497828 /nfs/dbraw/zinc/49/78/28/569497828.db2.gz WKTUVKCXDWHXGB-UHFFFAOYSA-N 1 0 426.358 4.185 50 0 IIAARO O=C(Nc1nc(C(=O)N2CCN(Cc3ccccc3)CC2)cs1)c1cccc(Cl)c1 ZINC000040355229 569499728 /nfs/dbraw/zinc/49/97/28/569499728.db2.gz HGNYHLCTIKOMOH-UHFFFAOYSA-N 1 0 440.956 4.007 50 0 IIAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cccs2)C1 ZINC000245235636 569500415 /nfs/dbraw/zinc/50/04/15/569500415.db2.gz MMXTVPSXLXVUFL-FKKSXTGDSA-N 1 0 439.625 4.143 50 0 IIAARO Cc1cccc([S@](=O)Cc2ccc(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)o2)c1 ZINC000009115386 569502675 /nfs/dbraw/zinc/50/26/75/569502675.db2.gz JMPFECKJUPEYRC-HKBQPEDESA-N 1 0 436.577 4.074 50 0 IIAARO CC(C)CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](C)O ZINC000245328791 569504004 /nfs/dbraw/zinc/50/40/04/569504004.db2.gz PROUWLVYZDGUOS-PGRDOPGGSA-N 1 0 448.604 4.121 50 0 IIAARO Cc1cc(-c2ccc(C)c(S(=O)(=O)NC[C@@H]3CC[N@H+](Cc4ccc(C)cc4)C3)c2)on1 ZINC000009268710 569517566 /nfs/dbraw/zinc/51/75/66/569517566.db2.gz JFLMKKDMTVUKML-NRFANRHFSA-N 1 0 439.581 4.067 50 0 IIAARO CC[NH+](CC)CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1ccccc1OC ZINC000009328295 569522827 /nfs/dbraw/zinc/52/28/27/569522827.db2.gz DYGBVXMRYBOWDE-QHCPKHFHSA-N 1 0 434.536 4.305 50 0 IIAARO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@H](C)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000009344966 569524110 /nfs/dbraw/zinc/52/41/10/569524110.db2.gz PQXSOSQPYYSPCQ-KRWDZBQOSA-N 1 0 449.551 4.245 50 0 IIAARO Cc1ccccc1-n1ccnc1SCC(=O)NC1CC[NH+](CC2CCCCC2)CC1 ZINC000069951228 569525393 /nfs/dbraw/zinc/52/53/93/569525393.db2.gz WHLZGJIZIRPGFX-UHFFFAOYSA-N 1 0 426.630 4.434 50 0 IIAARO Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000009578910 569548410 /nfs/dbraw/zinc/54/84/10/569548410.db2.gz WWFMMQSQFODGDK-UHFFFAOYSA-N 1 0 433.600 4.474 50 0 IIAARO COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)c3ccc(Cl)s3)nc21 ZINC000009604180 569551832 /nfs/dbraw/zinc/55/18/32/569551832.db2.gz QIESWOZQIXMJAV-UHFFFAOYSA-N 1 0 425.963 4.237 50 0 IIAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000009640408 569555373 /nfs/dbraw/zinc/55/53/73/569555373.db2.gz LWLBPEWEVUTSCK-UHFFFAOYSA-N 1 0 449.576 4.013 50 0 IIAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000009714103 569562732 /nfs/dbraw/zinc/56/27/32/569562732.db2.gz MMUDHVNXYJGUET-UHFFFAOYSA-N 1 0 440.547 4.439 50 0 IIAARO Cc1ccc2c(c1)-c1c(cnn1CC(=O)NCCC[N@H+](Cc1ccccc1)C(C)C)CO2 ZINC000009777076 569567131 /nfs/dbraw/zinc/56/71/31/569567131.db2.gz PKNMZUHLHQLWKB-UHFFFAOYSA-N 1 0 432.568 4.168 50 0 IIAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000009822800 569569580 /nfs/dbraw/zinc/56/95/80/569569580.db2.gz HLFCEUDKENMGHX-UHFFFAOYSA-N 1 0 437.547 4.460 50 0 IIAARO C[N@H+](CCCNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1)Cc1ccccc1 ZINC000009919446 569573504 /nfs/dbraw/zinc/57/35/04/569573504.db2.gz SEKUXFNOQNFUHO-UHFFFAOYSA-N 1 0 428.536 4.165 50 0 IIAARO COc1ccc(C[N@@H+]2CCCN(C(=O)c3cccc(OCc4cccnc4)c3)CC2)cc1 ZINC000071803453 569581769 /nfs/dbraw/zinc/58/17/69/569581769.db2.gz XEDCTSSXTSMKNI-UHFFFAOYSA-N 1 0 431.536 4.017 50 0 IIAARO COc1ccccc1N1CC[NH+](C2CCN(Cc3ccccc3Br)CC2)CC1 ZINC000002734438 132256719 /nfs/dbraw/zinc/25/67/19/132256719.db2.gz DYFHRZGDOMDCCZ-UHFFFAOYSA-N 1 0 444.417 4.244 50 0 IIAARO C[C@@H]([NH2+]C[C@H](c1c[nH]c2ccccc21)c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 ZINC000009782266 132328915 /nfs/dbraw/zinc/32/89/15/132328915.db2.gz PGRLJYCUTGFIBC-NQIIRXRSSA-N 1 0 438.531 4.263 50 0 IIAARO O=C(C1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1)N1CCN(c2ccccc2F)CC1 ZINC000009805954 132329231 /nfs/dbraw/zinc/32/92/31/132329231.db2.gz YJROSZVVKZNVSQ-UHFFFAOYSA-N 1 0 449.492 4.405 50 0 IIAARO c1ccc(-c2nc3c4ccccc4nc(NCC[NH+]4CCN(c5ccccc5)CC4)n3n2)cc1 ZINC000009831067 132329433 /nfs/dbraw/zinc/32/94/33/132329433.db2.gz ZHTSMVBSEYCCEL-UHFFFAOYSA-N 1 0 449.562 4.179 50 0 IIAARO CC(C)(CO)[NH2+]Cc1cc2cc3c(cc2n(Cc2cccc(C(F)(F)F)c2)c1=O)CCC3 ZINC000012450237 519280159 /nfs/dbraw/zinc/28/01/59/519280159.db2.gz FURUTAQTJXJHBO-UHFFFAOYSA-N 1 0 444.497 4.418 50 0 IIAARO CC(C)Cc1ccc(C[N@H+]2CCc3nnc([C@@H](NC(=O)c4ccoc4)C(C)C)n3CC2)cc1 ZINC000020992818 519437416 /nfs/dbraw/zinc/43/74/16/519437416.db2.gz LEAFFYREVKZLJM-DEOSSOPVSA-N 1 0 449.599 4.255 50 0 IIAARO CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000012567393 519483650 /nfs/dbraw/zinc/48/36/50/519483650.db2.gz PPXYOJPTQQHMLX-HHHXNRCGSA-N 1 0 439.559 4.448 50 0 IIAARO CC(C)CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035908089 519659414 /nfs/dbraw/zinc/65/94/14/519659414.db2.gz VPVXXTXZQRMNHA-IFMALSPDSA-N 1 0 437.550 4.473 50 0 IIAARO CC1(C)CC(NS(=O)(=O)c2ccc(Br)c3ccccc32)CC(C)(C)[NH2+]1 ZINC000041095426 520286935 /nfs/dbraw/zinc/28/69/35/520286935.db2.gz BFYIZGILNOUIFX-UHFFFAOYSA-N 1 0 425.392 4.190 50 0 IIAARO CC1(C)C[C@@H](NC(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)CCO1 ZINC000012224403 520521766 /nfs/dbraw/zinc/52/17/66/520521766.db2.gz MONCKBOHKBQXBD-QHCPKHFHSA-N 1 0 436.596 4.460 50 0 IIAARO CC1CC[NH+](CCCNC(=O)c2c3c(nc4ccccc42)C(=O)N(C2CCCCC2)C3)CC1 ZINC000021915157 521005936 /nfs/dbraw/zinc/00/59/36/521005936.db2.gz ZEPGGWWIZMROHC-UHFFFAOYSA-N 1 0 448.611 4.375 50 0 IIAARO CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCC[N@H+](Cc2cccn2-c2ncccn2)C1 ZINC000012596568 521356639 /nfs/dbraw/zinc/35/66/39/521356639.db2.gz NRCVXZLWNIVZQZ-DEOSSOPVSA-N 1 0 438.959 4.309 50 0 IIAARO CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C[N@H+](C(C)C)C1CC1 ZINC000012898339 521372192 /nfs/dbraw/zinc/37/21/92/521372192.db2.gz GGGYRPPCYOJBCX-UHFFFAOYSA-N 1 0 446.569 4.420 50 0 IIAARO CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CC[NH2+]CC(C)C ZINC000012625571 521372609 /nfs/dbraw/zinc/37/26/09/521372609.db2.gz ZMWMWPQCKHOZEU-UHFFFAOYSA-N 1 0 434.558 4.183 50 0 IIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1F)S2 ZINC000020734570 521657407 /nfs/dbraw/zinc/65/74/07/521657407.db2.gz SPCVDRWAFFUROT-RSZPVBOMSA-N 1 0 425.529 4.125 50 0 IIAARO CCN1[C@@H](c2ccc(Cl)cc2)[C@@H](C[NH2+]Cc2cc(OC)cc(OC)c2)C[C@@]1(C)CO ZINC000020783332 521730159 /nfs/dbraw/zinc/73/01/59/521730159.db2.gz FANRUGUHMQRBOU-YGOYIFOWSA-N 1 0 432.992 4.281 50 0 IIAARO COc1cc(-c2n[nH]cc2C[NH+]2CCC([C@@H](O)c3cccs3)CC2)cc(OC)c1OC ZINC000012317608 521899975 /nfs/dbraw/zinc/89/99/75/521899975.db2.gz NWIVXUMUJXHFDH-JOCHJYFZSA-N 1 0 443.569 4.110 50 0 IIAARO COc1cc(-c2n[nH]cc2C[N@@H+]2CCCC[C@H]2CCn2ccnc2C)cc(OC)c1OC ZINC000012437414 521900488 /nfs/dbraw/zinc/90/04/88/521900488.db2.gz GWAOYTHVBQTDQB-FQEVSTJZSA-N 1 0 439.560 4.052 50 0 IIAARO COc1cc(C[NH+]2CCC3(C[C@H]3C(=O)NCCC3=CCCCC3)CC2)cc2c1OCO2 ZINC000012167154 522375335 /nfs/dbraw/zinc/37/53/35/522375335.db2.gz BVQOZWCYWLFITE-FQEVSTJZSA-N 1 0 426.557 4.033 50 0 IIAARO C[N@H+](CCCNC(=O)c1ccc2cnn(Cc3ccc(F)cc3)c2c1)Cc1ccccc1 ZINC000035560066 522768811 /nfs/dbraw/zinc/76/88/11/522768811.db2.gz KTBUIAUBSHVAPM-UHFFFAOYSA-N 1 0 430.527 4.476 50 0 IIAARO COC(=O)CCCC(=O)N(CC1CC[NH+](CCc2ccccc2C)CC1)C1CCCC1 ZINC000012387096 522953868 /nfs/dbraw/zinc/95/38/68/522953868.db2.gz AVKNUUDGBIYCII-UHFFFAOYSA-N 1 0 428.617 4.364 50 0 IIAARO CCc1c(C(=O)NCc2ccccc2C(F)(F)F)c(=O)cc(C)n1C[C@H]1CCC[N@H+]1CC ZINC000012219154 523696588 /nfs/dbraw/zinc/69/65/88/523696588.db2.gz RHJDYPUNSNTBNV-GOSISDBHSA-N 1 0 449.517 4.152 50 0 IIAARO CCc1ccc(C(=O)N2CCC[C@H](c3cccc(C(=O)NCC[NH+](CC)CC)c3)C2)cc1 ZINC000033034841 523885636 /nfs/dbraw/zinc/88/56/36/523885636.db2.gz PXASEVASLBKXKZ-VWLOTQADSA-N 1 0 435.612 4.340 50 0 IIAARO COCCNC(=O)c1ccc(OC)cc1OC1CC[NH+](CC[C@H](C)c2ccc(C)o2)CC1 ZINC000012300615 523926545 /nfs/dbraw/zinc/92/65/45/523926545.db2.gz WHJGOUDAZZXEBO-SFHVURJKSA-N 1 0 444.572 4.010 50 0 IIAARO CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CC[NH+](Cc1cccnc1)CC2 ZINC000011913519 524022986 /nfs/dbraw/zinc/02/29/86/524022986.db2.gz ICNBYKPSUWLSFJ-RPBOFIJWSA-N 1 0 447.604 4.106 50 0 IIAARO COc1ccc(C[NH+]2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)cc1 ZINC000012387520 524025747 /nfs/dbraw/zinc/02/57/47/524025747.db2.gz LLJUCVISCTZXDA-DEOSSOPVSA-N 1 0 434.540 4.055 50 0 IIAARO CCc1ccc([C@@H](CNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)[NH+](C)C)cc1 ZINC000012904515 524029061 /nfs/dbraw/zinc/02/90/61/524029061.db2.gz UPVAHEGPRPJQRM-OAQYLSRUSA-N 1 0 448.533 4.298 50 0 IIAARO CCc1ccc([C@@H](CNC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)[NH+](C)C)cc1 ZINC000012780616 524029719 /nfs/dbraw/zinc/02/97/19/524029719.db2.gz OGJVSJUGCZUTEM-HSZRJFAPSA-N 1 0 442.003 4.174 50 0 IIAARO CCc1ccc([C@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)[NH+](C)C)cc1 ZINC000012794415 524048769 /nfs/dbraw/zinc/04/87/69/524048769.db2.gz KWGSVYADIKJCAY-PKTZIBPZSA-N 1 0 449.620 4.071 50 0 IIAARO Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2[C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c1 ZINC000012548363 524122993 /nfs/dbraw/zinc/12/29/93/524122993.db2.gz IMGDVTMJJQDSIA-QHCPKHFHSA-N 1 0 437.482 4.433 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CC(C)C)[NH2+][C@]12C(=O)Nc1ccc(C)cc12 ZINC000012890161 524239428 /nfs/dbraw/zinc/23/94/28/524239428.db2.gz IMAMVFUBXAENMY-GXYVPTEVSA-N 1 0 441.959 4.467 50 0 biogenic IIAARO COc1ccccc1CC[NH+]1CCC(CN(C)C(=O)c2ccc3nc(C)c(C)nc3c2)CC1 ZINC000014955125 524410119 /nfs/dbraw/zinc/41/01/19/524410119.db2.gz RZHJDVNOQDCTRX-UHFFFAOYSA-N 1 0 446.595 4.282 50 0 IIAARO COc1ccccc1CNC(=O)[C@H]1CCC[N@H+](Cc2nc(-c3ccccc3C)oc2C)C1 ZINC000020856238 524478035 /nfs/dbraw/zinc/47/80/35/524478035.db2.gz IKGBTBVSHRVDTL-NRFANRHFSA-N 1 0 433.552 4.495 50 0 IIAARO Cc1ccc(NC(=O)N2CCC(CC(=O)NCCC[N@@H+](C)Cc3ccccc3)CC2)cc1 ZINC000035529020 525120487 /nfs/dbraw/zinc/12/04/87/525120487.db2.gz ZUGFPNGNLLFMTE-UHFFFAOYSA-N 1 0 436.600 4.267 50 0 IIAARO Cc1ccccc1C[NH2+]Cc1cccn1-c1nnc(N2CCN(c3ccccc3)CC2)s1 ZINC000020576452 525169388 /nfs/dbraw/zinc/16/93/88/525169388.db2.gz GGXITTXVUKWWEY-UHFFFAOYSA-N 1 0 444.608 4.254 50 0 IIAARO C[C@@H](NC(=S)Nc1ccc(Br)cc1)[C@@H](c1ccccc1)N1CC[NH+](C)CC1 ZINC000022031380 525385562 /nfs/dbraw/zinc/38/55/62/525385562.db2.gz BBNVNNBGIQAVNB-UZLBHIALSA-N 1 0 447.446 4.113 50 0 IIAARO Cc1c(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)sc2ncnc(NC3CCCC3)c12 ZINC000012211979 525637458 /nfs/dbraw/zinc/63/74/58/525637458.db2.gz BKSPUECVFRMPJT-LJQANCHMSA-N 1 0 435.597 4.359 50 0 IIAARO COc1cccc(C(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](C3Cc4ccccc4C3)CC2)c1 ZINC000012386715 525793126 /nfs/dbraw/zinc/79/31/26/525793126.db2.gz QKAVJCCTTRKEGN-MHZLTWQESA-N 1 0 448.607 4.196 50 0 IIAARO Cc1ccc(-n2cc(C[NH+]3CCC(N4CCOCC4)CC3)c(-c3cccc(C)c3)n2)cc1 ZINC000012579299 525907866 /nfs/dbraw/zinc/90/78/66/525907866.db2.gz XEZBCTPPJLCJDE-UHFFFAOYSA-N 1 0 430.596 4.453 50 0 IIAARO Cc1cc(-c2nn(-c3ccccc3F)cc2C[NH2+]C[C@@H]2CC(=O)N(C3CC3)C2)c(C)s1 ZINC000012198404 526058671 /nfs/dbraw/zinc/05/86/71/526058671.db2.gz AKVDUDOJICDPKN-KRWDZBQOSA-N 1 0 438.572 4.457 50 0 IIAARO COc1cccc(OC)c1[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCC[N@H+]13 ZINC000012753457 526224577 /nfs/dbraw/zinc/22/45/77/526224577.db2.gz AVKVLQLMSCASQA-KDLAUNOPSA-N 1 0 426.944 4.295 50 0 IIAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)CC1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000035454133 526248822 /nfs/dbraw/zinc/24/88/22/526248822.db2.gz SDOGUMCYJLYUJZ-KRWDZBQOSA-N 1 0 445.007 4.054 50 0 IIAARO Cc1noc(C)c1COc1ccc(CC(=O)N2CCC[N@H+](Cc3ccccc3)CC2)cc1 ZINC000021972717 526522251 /nfs/dbraw/zinc/52/22/51/526522251.db2.gz CZIIVBJFZQYNKO-UHFFFAOYSA-N 1 0 433.552 4.147 50 0 IIAARO O=C(CCc1nc(-c2ccsc2)no1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000022615604 526647641 /nfs/dbraw/zinc/64/76/41/526647641.db2.gz BRRYEVJRYCHODO-UHFFFAOYSA-N 1 0 432.549 4.228 50 0 IIAARO O=C(c1ccc(SCC[NH+]2CCCCC2)nc1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000021663446 526712606 /nfs/dbraw/zinc/71/26/06/526712606.db2.gz VKTQKVDKLHCMBT-UHFFFAOYSA-N 1 0 445.032 4.275 50 0 IIAARO O=C(NCc1ccccc1F)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035870692 526750650 /nfs/dbraw/zinc/75/06/50/526750650.db2.gz RMMDZNHRORDELP-BVAGGSTKSA-N 1 0 447.529 4.144 50 0 IIAARO Cc1sc2nc(-c3cccs3)nc(NC[C@H]([C@@H]3CCOC3)[NH+]3CCOCC3)c2c1C ZINC000012751600 526886917 /nfs/dbraw/zinc/88/69/17/526886917.db2.gz RLXZYMHTBUCXIO-IAGOWNOFSA-N 1 0 444.626 4.186 50 0 IIAARO Cc1sc2nc(-c3cccs3)nc(NC[C@H]([C@H]3CCOC3)[NH+]3CCOCC3)c2c1C ZINC000012751612 526887749 /nfs/dbraw/zinc/88/77/49/526887749.db2.gz RLXZYMHTBUCXIO-DLBZAZTESA-N 1 0 444.626 4.186 50 0 IIAARO Clc1ccc(-c2csc3ncnc(N4CCN(CC[NH+]5CCCC5)CC4)c23)cc1 ZINC000022793637 526934149 /nfs/dbraw/zinc/93/41/49/526934149.db2.gz WFUJEDWHSULPDR-UHFFFAOYSA-N 1 0 428.005 4.230 50 0 IIAARO Cc1nccn1CC[C@H]([NH2+]Cc1cn(C)nc1-c1ccc2c(c1)OCCO2)c1ccccc1 ZINC000012430995 527435136 /nfs/dbraw/zinc/43/51/36/527435136.db2.gz QEQRHYPYIGEALF-QHCPKHFHSA-N 1 0 443.551 4.284 50 0 IIAARO O=C(NCC1CC[NH+](Cc2ccccc2)CC1)c1cn(Cc2cccc3ccccc32)nn1 ZINC000012313907 527610164 /nfs/dbraw/zinc/61/01/64/527610164.db2.gz SQPTXWGUPQHWOQ-UHFFFAOYSA-N 1 0 439.563 4.122 50 0 IIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)N4C[C@H](C)C[C@H](C)C4)ccc3n2)CC1 ZINC000004791258 535743044 /nfs/dbraw/zinc/74/30/44/535743044.db2.gz QVHZVCDVVJVJRX-HDICACEKSA-N 1 0 425.646 4.360 50 0 IIAARO O=C(NCC[NH+]1CCCC1)c1csc(-c2ccc(OCc3ccc(F)cc3)cc2)n1 ZINC000034711699 555824889 /nfs/dbraw/zinc/82/48/89/555824889.db2.gz RTDITAGBYHTYIS-UHFFFAOYSA-N 1 0 425.529 4.354 50 0 IIAARO O=C(NCC[NH+]1CCCCC1)c1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn21 ZINC000034831651 555912680 /nfs/dbraw/zinc/91/26/80/555912680.db2.gz FONJOZRYWZRGEB-UHFFFAOYSA-N 1 0 425.536 4.279 50 0 IIAARO CCN(Cc1ccsc1)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1 ZINC000034836498 555914170 /nfs/dbraw/zinc/91/41/70/555914170.db2.gz FMSHISWQBINQOV-UHFFFAOYSA-N 1 0 427.593 4.155 50 0 IIAARO CCC[NH+](CCC)CCNC(=O)Cn1c(C)c(C(=O)OCC)c(C)c1-c1ccccc1 ZINC000005054104 556030290 /nfs/dbraw/zinc/03/02/90/556030290.db2.gz RRKBZTGYHHPJDK-UHFFFAOYSA-N 1 0 427.589 4.187 50 0 IIAARO CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NCCC[N@@H+]2CCC[C@@H](C)C2)c1C ZINC000009830261 556310333 /nfs/dbraw/zinc/31/03/33/556310333.db2.gz FBNGCIPQCXPZJX-LJQANCHMSA-N 1 0 439.600 4.187 50 0 IIAARO COc1ccc(OC)c(C[N@@H+]2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c1 ZINC000009831800 556312741 /nfs/dbraw/zinc/31/27/41/556312741.db2.gz PBCCEPWBHDJHJD-QHCPKHFHSA-N 1 0 436.596 4.397 50 0 IIAARO CSc1cccc(NC(=S)N(CCCN2CC[NH+](C)CC2)Cc2cccs2)c1 ZINC000022920473 556340268 /nfs/dbraw/zinc/34/02/68/556340268.db2.gz UQNIQQMLYLZLQM-UHFFFAOYSA-N 1 0 434.700 4.307 50 0 IIAARO Cc1nc(C(=O)N(C[C@H]2CCCO2)CC2CC[NH+](Cc3ccccc3C)CC2)cs1 ZINC000011817519 556360141 /nfs/dbraw/zinc/36/01/41/556360141.db2.gz HXFPFOOENOCCHR-JOCHJYFZSA-N 1 0 427.614 4.293 50 0 IIAARO COc1cc2c(cc1C[NH+]1CCC(C(=O)Nc3cccc(-c4cc[nH]n4)c3)CC1)CCC2 ZINC000011819568 556361268 /nfs/dbraw/zinc/36/12/68/556361268.db2.gz XWNUMAAKZAFLTM-UHFFFAOYSA-N 1 0 430.552 4.425 50 0 IIAARO COc1ccccc1CC[N@@H+]1CCC[C@H](CN(C)C(=O)Cc2cn(C)c3ccccc23)C1 ZINC000011821443 556362709 /nfs/dbraw/zinc/36/27/09/556362709.db2.gz QVAATPOKFFMTTP-OAQYLSRUSA-N 1 0 433.596 4.143 50 0 IIAARO COc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3ccc(F)c(OC)c3)C2)c(OC)c1 ZINC000011879901 556372181 /nfs/dbraw/zinc/37/21/81/556372181.db2.gz SHZGRWNKCGPRQG-GOSISDBHSA-N 1 0 444.547 4.160 50 0 IIAARO CC1(C)[C@@H]2C[C@H]1C(C[NH+]1CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC1)=CC2 ZINC000012034312 556389243 /nfs/dbraw/zinc/38/92/43/556389243.db2.gz JEBINKFECXZPDP-SNUWEPMUSA-N 1 0 447.623 4.169 50 0 IIAARO O=C(CCC1CCN(c2ncccc2Cl)CC1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012056524 556394241 /nfs/dbraw/zinc/39/42/41/556394241.db2.gz BFLXJOWMIUWVGI-OAQYLSRUSA-N 1 0 426.992 4.122 50 0 IIAARO C[N@@H+]1CCC[C@H](CN(CCc2ccccc2)C(=O)CCc2nc(-c3ccccc3)no2)C1 ZINC000012057059 556394546 /nfs/dbraw/zinc/39/45/46/556394546.db2.gz GOMMEZFAVPNSPB-QFIPXVFZSA-N 1 0 432.568 4.082 50 0 IIAARO CCCC[NH+]1CCN(C(=O)COc2ccc(-c3nc(-c4ccc(C)cc4)no3)cc2)CC1 ZINC000032579024 556406060 /nfs/dbraw/zinc/40/60/60/556406060.db2.gz CHMLCLHACRRHCM-UHFFFAOYSA-N 1 0 434.540 4.035 50 0 IIAARO C[NH+]1CCC2(CC1)C[C@@H](NC(=O)c1cc(C3CC3)nn1-c1ccccc1)c1ccccc1O2 ZINC000014246565 556406592 /nfs/dbraw/zinc/40/65/92/556406592.db2.gz FNOMWIPHUIJOKS-HSZRJFAPSA-N 1 0 442.563 4.468 50 0 IIAARO CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](C[C@H]1CC=CCC1)CC2 ZINC000014531127 556420407 /nfs/dbraw/zinc/42/04/07/556420407.db2.gz OIADYALVVVNBFT-QHCPKHFHSA-N 1 0 438.616 4.125 50 0 IIAARO Cc1cc(NC(=O)C[NH2+][C@H](c2ccc3c(c2)OCCCO3)C(C)C)n(-c2ccccc2)n1 ZINC000012990976 556428432 /nfs/dbraw/zinc/42/84/32/556428432.db2.gz QQMCTJPRADDJJX-VWLOTQADSA-N 1 0 434.540 4.267 50 0 IIAARO COc1cc(CNc2nc(C)c(-c3ccn(C[C@@H]4CCC[N@H+](C)C4)n3)s2)cc(OC)c1 ZINC000014879445 556452770 /nfs/dbraw/zinc/45/27/70/556452770.db2.gz WRGYRFNJOKMCDV-QGZVFWFLSA-N 1 0 441.601 4.286 50 0 IIAARO CCC[NH+]1CCC(NCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)CC1 ZINC000013117303 556469567 /nfs/dbraw/zinc/46/95/67/556469567.db2.gz CTNMZXNMRMHTSE-UHFFFAOYSA-N 1 0 432.568 4.275 50 0 IIAARO COc1cc(NC(=O)N[C@@H](C[N@@H+]2CCc3ccccc3C2)C(C)(C)C)ccc1NC(C)=O ZINC000072289426 556485249 /nfs/dbraw/zinc/48/52/49/556485249.db2.gz OHZOLLASUONXCB-QHCPKHFHSA-N 1 0 438.572 4.248 50 0 IIAARO COCCNC(=O)c1ccc(OC)cc1OC1CC[NH+](C/C(C)=C/c2ccccc2)CC1 ZINC000015063338 556490941 /nfs/dbraw/zinc/49/09/41/556490941.db2.gz KXZZMVIVBNVMIH-LVZFUZTISA-N 1 0 438.568 4.018 50 0 IIAARO O=C(CCCCc1ccccc1)Nc1ccc(N2CCC([NH2+]CCn3cccn3)CC2)cc1 ZINC000015072180 556496613 /nfs/dbraw/zinc/49/66/13/556496613.db2.gz OPMGPWRMSDRSMR-UHFFFAOYSA-N 1 0 445.611 4.493 50 0 IIAARO COc1ccc(C(=O)N(C[C@H]2CCCO2)CC2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000015078473 556499866 /nfs/dbraw/zinc/49/98/66/556499866.db2.gz OZKKHRYQHHDOJK-XMMPIXPASA-N 1 0 440.559 4.368 50 0 IIAARO COc1cc(C[C@@H]2CC(C[NH2+]CCc3c[nH]c4ccc(Cl)cc34)=NO2)cc2c1OCO2 ZINC000015085771 556502303 /nfs/dbraw/zinc/50/23/03/556502303.db2.gz KIMBBEOIVQHYFH-GOSISDBHSA-N 1 0 441.915 4.078 50 0 IIAARO CN(CCc1ccccn1)C(=O)CC[C@H]1CCC[N@H+](Cc2ccccc2OC(F)F)C1 ZINC000013594289 556531697 /nfs/dbraw/zinc/53/16/97/556531697.db2.gz YUYJVZYZSCLFPA-LJQANCHMSA-N 1 0 431.527 4.376 50 0 IIAARO Cc1ccn2c(c1)nc(C(=O)N1CCCCCC1)c2C[NH2+]C[C@@H]1OCCc2ccccc21 ZINC000020149495 556576746 /nfs/dbraw/zinc/57/67/46/556576746.db2.gz OZNRBUQKSDONLU-QHCPKHFHSA-N 1 0 432.568 4.063 50 0 IIAARO Cn1c2ccc([C@H](O)COc3ccc(C[NH2+]C4CCCCCCC4)cc3)cc2n(C)c1=O ZINC000016363909 556603405 /nfs/dbraw/zinc/60/34/05/556603405.db2.gz KNDJSMJRIRGIAM-RUZDIDTESA-N 1 0 437.584 4.192 50 0 IIAARO CCN(CC)C(=O)[C@@H]1CCC[N@@H+]([C@@H]2CCC(=O)N(Cc3ccc4ccccc4c3)CC2)C1 ZINC000039357082 556628028 /nfs/dbraw/zinc/62/80/28/556628028.db2.gz WAUKMIDDXCQJPJ-JWQCQUIFSA-N 1 0 435.612 4.301 50 0 IIAARO CCCOc1ccc([C@@H](C)NC(=O)C[NH2+]CCOc2ccccc2F)cc1OCCC ZINC000016695484 556628566 /nfs/dbraw/zinc/62/85/66/556628566.db2.gz QGDPUJULVQHBHJ-GOSISDBHSA-N 1 0 432.536 4.249 50 0 IIAARO COCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)c1nc(-n2cccc2)sc1C(C)C ZINC000409413607 556641086 /nfs/dbraw/zinc/64/10/86/556641086.db2.gz JKICIJUVTRGFOR-VQTJNVASSA-N 1 0 444.645 4.410 50 0 biogenic IIAARO Cc1ccccc1C(=O)N(Cc1cccc(F)c1)c1ccc(CC(=O)NCC[NH+](C)C)cc1 ZINC000037556420 556645064 /nfs/dbraw/zinc/64/50/64/556645064.db2.gz BOLHRUCOMREFSU-UHFFFAOYSA-N 1 0 447.554 4.201 50 0 IIAARO Cc1ccccc1C[NH+]1CCC(CN(C[C@@H]2CCCO2)C(=O)CCc2cccnc2)CC1 ZINC000011820821 556658455 /nfs/dbraw/zinc/65/84/55/556658455.db2.gz DCDCIEZBSZDHDI-SANMLTNESA-N 1 0 435.612 4.242 50 0 IIAARO CC(C)(C)c1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2cccc(Cl)c2)cc1 ZINC000045966942 556689133 /nfs/dbraw/zinc/68/91/33/556689133.db2.gz CSAUDEQKYAOVFO-UHFFFAOYSA-N 1 0 442.003 4.102 50 0 IIAARO OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000019203912 556707836 /nfs/dbraw/zinc/70/78/36/556707836.db2.gz PLDUPXSUYLZYBN-UHFFFAOYSA-N 1 0 437.531 4.308 50 0 fda IIAARO CC(C)n1cc(CN2CCC[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1 ZINC000019224025 556716706 /nfs/dbraw/zinc/71/67/06/556716706.db2.gz XKZFVQHJIVWCAC-QFIPXVFZSA-N 1 0 435.538 4.269 50 0 IIAARO COCCN(Cc1cc(OC)cc(OC)c1)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000055089855 556734392 /nfs/dbraw/zinc/73/43/92/556734392.db2.gz LVOKHKZEUIKTKU-NRFANRHFSA-N 1 0 438.612 4.032 50 0 IIAARO COc1ccc(CC[N@H+](C)[C@@H]2CCCN(Cc3c(C)nn(C(C)C)c3C)C2)cc1OC ZINC000019336280 556738510 /nfs/dbraw/zinc/73/85/10/556738510.db2.gz RHRYVKJUMLHBML-JOCHJYFZSA-N 1 0 428.621 4.237 50 0 IIAARO Cc1nn(Cc2ccccc2)c(Cl)c1CN1CCC(C[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000060368403 556748744 /nfs/dbraw/zinc/74/87/44/556748744.db2.gz UBEBWXBGIMCBDR-RTBURBONSA-N 1 0 431.024 4.214 50 0 IIAARO CCOC(=O)c1c(NC(=O)[C@H]([NH2+]C[C@@H]2CCCO2)c2ccccc2)sc2c1CCCC2 ZINC000057945510 556749610 /nfs/dbraw/zinc/74/96/10/556749610.db2.gz QWPWUTWXYVHECA-LAUBAEHRSA-N 1 0 442.581 4.252 50 0 IIAARO CCOC(=O)c1c(NC(=O)[C@H]([NH2+]C[C@H]2CCCO2)c2ccccc2)sc2c1CCCC2 ZINC000057945518 556749696 /nfs/dbraw/zinc/74/96/96/556749696.db2.gz QWPWUTWXYVHECA-DYESRHJHSA-N 1 0 442.581 4.252 50 0 IIAARO C[C@@H](CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)[NH+]1CCC(C)CC1 ZINC000058024028 556754849 /nfs/dbraw/zinc/75/48/49/556754849.db2.gz HVOUTZYDDZITHV-CVDCTZTESA-N 1 0 442.003 4.438 50 0 IIAARO CC(=O)N[C@H](CC(=O)NCc1ccccc1C[NH+]1C[C@@H](C)C[C@H](C)C1)c1cccs1 ZINC000061885835 556762224 /nfs/dbraw/zinc/76/22/24/556762224.db2.gz VMSBKEVHWJULOK-NPPFBWRTSA-N 1 0 427.614 4.110 50 0 IIAARO C[C@H](Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)N1CCc2ccccc21 ZINC000058170523 556767992 /nfs/dbraw/zinc/76/79/92/556767992.db2.gz YQTPGBFUAGZIPB-QFIPXVFZSA-N 1 0 440.591 4.399 50 0 IIAARO CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C[N@H+](C(C)C)C1CCCCC1 ZINC000058266280 556776819 /nfs/dbraw/zinc/77/68/19/556776819.db2.gz NDAOXBZGDXDFCK-UHFFFAOYSA-N 1 0 447.620 4.302 50 0 IIAARO C[C@@H]1C[NH+](CC2CCN(C(=O)c3cc(-c4ccco4)nc4ccccc43)CC2)C[C@@H](C)O1 ZINC000058342816 556782135 /nfs/dbraw/zinc/78/21/35/556782135.db2.gz YNHGJBWDMJFRPQ-RTBURBONSA-N 1 0 433.552 4.456 50 0 IIAARO O=C(Nc1cccc(N2CCC([NH2+]CCN3CCC[C@H](c4ccccc4)C3)CC2)c1)C1CC1 ZINC000019608146 556831331 /nfs/dbraw/zinc/83/13/31/556831331.db2.gz WIMLRTUCWOMSKD-DEOSSOPVSA-N 1 0 446.639 4.473 50 0 IIAARO Clc1cccc(C[N@@H+]2CCC[C@H](c3nc4c5cnn(-c6ccccc6)c5ncn4n3)C2)c1 ZINC000019639476 556836977 /nfs/dbraw/zinc/83/69/77/556836977.db2.gz VEGZBUVEJPFQCJ-SFHVURJKSA-N 1 0 443.942 4.496 50 0 IIAARO COc1cc(C(=O)N(C)C[C@H]2CCCCO2)ccc1OC1CC[NH+](C2CCCC2)CC1 ZINC000019839948 556929132 /nfs/dbraw/zinc/92/91/32/556929132.db2.gz ZMUSLPGRTKQVHD-JOCHJYFZSA-N 1 0 430.589 4.122 50 0 IIAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)N1N=CC[C@@H]1c1ccccc1 ZINC000019913605 556943595 /nfs/dbraw/zinc/94/35/95/556943595.db2.gz CCRXTPFELDRUTA-AREMUKBSSA-N 1 0 438.575 4.353 50 0 IIAARO O[C@@H](COc1ccc2cc(Br)ccc2c1)C[NH+]1CCN(c2ccccc2)CC1 ZINC000020325245 557008042 /nfs/dbraw/zinc/00/80/42/557008042.db2.gz YGOFNQBBGPAPKB-JOCHJYFZSA-N 1 0 441.369 4.164 50 0 IIAARO COC(=O)c1c2c(sc1NC(=O)COc1ccc(Cl)cc1)C(C)(C)[NH2+]C(C)(C)C2 ZINC000017242850 557043702 /nfs/dbraw/zinc/04/37/02/557043702.db2.gz HTFOUFWTSLDNCM-UHFFFAOYSA-N 1 0 436.961 4.365 50 0 IIAARO COc1ccc(-c2nc(C(=O)NC[C@H](c3cccs3)[NH+]3CCCC3)cs2)cc1OC ZINC000023055133 557060511 /nfs/dbraw/zinc/06/05/11/557060511.db2.gz KVSTWRKYNGOACI-QGZVFWFLSA-N 1 0 443.594 4.456 50 0 IIAARO COc1ccc([C@@H]2CCCCC[N@@H+]2CC(=O)Nc2ccc(CN3CCOCC3)cc2)cc1 ZINC000023055439 557060830 /nfs/dbraw/zinc/06/08/30/557060830.db2.gz RWJHZONSCHATCA-VWLOTQADSA-N 1 0 437.584 4.083 50 0 IIAARO Cc1cc(CSc2ncccc2C(=O)N2CCC(C[NH+]3CCCCCC3)CC2)no1 ZINC000048313314 557067321 /nfs/dbraw/zinc/06/73/21/557067321.db2.gz SCMPFWBGUXCPBC-UHFFFAOYSA-N 1 0 428.602 4.399 50 0 IIAARO CNC(=O)c1ccc(C[N@H+](CCC(=O)Nc2ccccc2Cl)Cc2ccco2)cc1 ZINC000023186227 557071586 /nfs/dbraw/zinc/07/15/86/557071586.db2.gz HKQUIBCSJNNBPJ-UHFFFAOYSA-N 1 0 425.916 4.324 50 0 IIAARO c1csc([C@H](C[NH2+]Cc2cn(-c3ccccc3)nc2-c2cccnc2)N2CCOCC2)c1 ZINC000023257809 557080222 /nfs/dbraw/zinc/08/02/22/557080222.db2.gz QDEKDXQRXZMUNP-QHCPKHFHSA-N 1 0 445.592 4.159 50 0 IIAARO CC(C)C[C@H](NC(=O)C1CCC(C)CC1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000004778565 557112604 /nfs/dbraw/zinc/11/26/04/557112604.db2.gz VZCRDVGYLXFPLU-JVPYDEADSA-N 1 0 427.633 4.124 50 0 IIAARO O=C(c1cccc(Nc2ncccn2)c1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000024775743 557137692 /nfs/dbraw/zinc/13/76/92/557137692.db2.gz JTMALXZDCGHWTE-UHFFFAOYSA-N 1 0 441.457 4.197 50 0 IIAARO Cc1occc1-c1nn(CN2CC[NH+](Cc3cccc4ccccc43)CC2)c(=S)n1C ZINC000024452921 557147302 /nfs/dbraw/zinc/14/73/02/557147302.db2.gz REJORXJQMWMIBF-UHFFFAOYSA-N 1 0 433.581 4.448 50 0 IIAARO COc1ccccc1[C@H](CNC(=O)c1ccc(NC(=O)c2ccco2)cc1)[NH+]1CCCC1 ZINC000018011590 557199605 /nfs/dbraw/zinc/19/96/05/557199605.db2.gz VPXLVBCCEVSBDG-NRFANRHFSA-N 1 0 433.508 4.107 50 0 IIAARO COc1ccc(CC[N@H+](C)C[C@H](O)COC(c2ccccc2)c2ccccc2)cc1OC ZINC000025357911 557205954 /nfs/dbraw/zinc/20/59/54/557205954.db2.gz DVUOZSWYDINZHG-DEOSSOPVSA-N 1 0 435.564 4.345 50 0 IIAARO CC1CC[NH+](Cc2nc3cc(NC(=O)COc4ccccc4Cl)ccc3n2C)CC1 ZINC000026121039 557235245 /nfs/dbraw/zinc/23/52/45/557235245.db2.gz TXESBJMMVXSFQE-UHFFFAOYSA-N 1 0 426.948 4.476 50 0 IIAARO COCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)N[C@H](c1ccc(OC)cc1)C(C)C ZINC000604404062 557246558 /nfs/dbraw/zinc/24/65/58/557246558.db2.gz ASYVPXIMHJUKTJ-QTJGBDASSA-N 1 0 431.621 4.315 50 0 biogenic IIAARO COc1ccc([C@H](CNC(=O)c2cc(OC)ccc2Br)[NH+]2CCCCC2)cc1 ZINC000027667247 557270905 /nfs/dbraw/zinc/27/09/05/557270905.db2.gz MNXITVKSQVVVJE-NRFANRHFSA-N 1 0 447.373 4.423 50 0 IIAARO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@H](CC(=O)[C@H]5CC(=O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000102697659 557364904 /nfs/dbraw/zinc/36/49/04/557364904.db2.gz HIDAYMRWVVNXAO-UXKZAQSBSA-N 1 0 427.629 4.095 50 0 biogenic IIAARO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2cc(OC)cc(OC)c2)CC1 ZINC000015610119 557463048 /nfs/dbraw/zinc/46/30/48/557463048.db2.gz BXZFNEHHWFPMKF-VMPITWQZSA-N 1 0 429.948 4.151 50 0 IIAARO COCCN(C[C@@H]1C[N@H+](Cc2cccc(C)c2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000105018883 557473017 /nfs/dbraw/zinc/47/30/17/557473017.db2.gz WYISCOCJHXSOHA-UKILVPOCSA-N 1 0 426.576 4.481 50 0 IIAARO COc1ccc([C@@H]2C[N@H+](Cc3cccn3C)C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000105042290 557473564 /nfs/dbraw/zinc/47/35/64/557473564.db2.gz WATQNWWNWFVCAS-KCWPFWIISA-N 1 0 449.570 4.437 50 0 IIAARO Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)[N@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)c1 ZINC000106535637 557530148 /nfs/dbraw/zinc/53/01/48/557530148.db2.gz XXAKPPYKBYUAGJ-WBADGQHESA-N 1 0 428.532 4.434 50 0 IIAARO CC1(C)CC(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)CC(C)(C)[NH2+]1 ZINC000225541637 557739026 /nfs/dbraw/zinc/73/90/26/557739026.db2.gz OITPPMJYUDOJMX-UHFFFAOYSA-N 1 0 444.222 4.343 50 0 IIAARO CC1(C)C[N@H+](Cc2ccccc2)CC[C@@H]1NC(=O)CCNC(=O)c1ccc2ccccc2c1 ZINC000225759036 557773754 /nfs/dbraw/zinc/77/37/54/557773754.db2.gz SGZUPKUMYMSAEQ-VWLOTQADSA-N 1 0 443.591 4.377 50 0 IIAARO Cc1oc2ccn(Cc3ccc(F)cc3)c(=O)c2c1C(=O)NCC[N@@H+](C)C1CCCCC1 ZINC000096396480 557805916 /nfs/dbraw/zinc/80/59/16/557805916.db2.gz NBMWGOXRONMETQ-UHFFFAOYSA-N 1 0 439.531 4.085 50 0 IIAARO C[N@H+](Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)C1CCCCC1 ZINC000024992251 557830200 /nfs/dbraw/zinc/83/02/00/557830200.db2.gz COOQSIKCCUJYOE-UHFFFAOYSA-N 1 0 427.570 4.137 50 0 IIAARO CC[NH+](CC)CCCNC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 ZINC000003645135 562937314 /nfs/dbraw/zinc/93/73/14/562937314.db2.gz XHZOJBIEUSZVDK-OAHLLOKOSA-N 1 0 440.535 4.491 50 0 IIAARO CCOCCCNC(=O)C1CC[NH+](Cc2ccc(OCc3ccccc3)c(OC)c2)CC1 ZINC000006600173 562948115 /nfs/dbraw/zinc/94/81/15/562948115.db2.gz SZFHLSFAVFBXGL-UHFFFAOYSA-N 1 0 440.584 4.029 50 0 IIAARO COc1cc(NC(=O)N[C@H](C)c2c3c(sc2-n2cccc2)C[N@@H+](C)CC3)cc(OC)c1 ZINC000008583925 562949930 /nfs/dbraw/zinc/94/99/30/562949930.db2.gz KYOQFBMBDIWORM-OAHLLOKOSA-N 1 0 440.569 4.427 50 0 IIAARO CC[N@H+](CCCNC(=O)c1cc2c(s1)c1ccccc1n(C)c2=O)Cc1ccccc1 ZINC000008595937 562953697 /nfs/dbraw/zinc/95/36/97/562953697.db2.gz VUSHRGIBKOFOAG-UHFFFAOYSA-N 1 0 433.577 4.395 50 0 IIAARO O=C(COc1ccc(Cl)cc1Br)NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000009467335 562971720 /nfs/dbraw/zinc/97/17/20/562971720.db2.gz XEIKLIBXIDFFRZ-OAHLLOKOSA-N 1 0 427.726 4.028 50 0 IIAARO Cc1ccccc1CN1C[C@@H]2C[C@@H](c3cn(C)nc3-c3ccccc3)[N@H+]3CCC[C@@]23C1=O ZINC000011873657 562979635 /nfs/dbraw/zinc/97/96/35/562979635.db2.gz DTXAXMOJMCSHIW-DPPGTGKWSA-N 1 0 426.564 4.334 50 0 IIAARO CC(C)[NH+]1CCC(N2CCN(Cc3ccc(-c4ccc(Cl)cc4)o3)C[C@@H]2CCO)CC1 ZINC000019835447 563023124 /nfs/dbraw/zinc/02/31/24/563023124.db2.gz MDPMYGUAEAFIOS-QHCPKHFHSA-N 1 0 446.035 4.341 50 0 IIAARO COc1ccc(CC[N@@H+]2CCC[C@H](CN(C)Cc3cc(Cl)c(O)c(OC)c3)C2)cc1 ZINC000055088463 563142285 /nfs/dbraw/zinc/14/22/85/563142285.db2.gz FFAJGHUXRKCSDT-LJQANCHMSA-N 1 0 432.992 4.449 50 0 IIAARO COc1ccc([C@H]2[C@@H](C[NH+]3CCN(c4ccccc4F)CC3)C(=O)N2c2ccccc2)cc1 ZINC000052525191 568658419 /nfs/dbraw/zinc/65/84/19/568658419.db2.gz GZYMWERPYIBWDE-BVAGGSTKSA-N 1 0 445.538 4.361 50 0 IIAARO CSc1ccccc1C[NH+]1CCC(CNC(=O)C(=O)Nc2ccccc2Cl)CC1 ZINC000043942556 568743718 /nfs/dbraw/zinc/74/37/18/568743718.db2.gz FSSXBJQZPBZXKL-UHFFFAOYSA-N 1 0 431.989 4.029 50 0 IIAARO C[C@@H]1CCCC[N@@H+]1CCC1CCN(C(=O)c2ccc(CSc3nccn3C)o2)CC1 ZINC000084692279 568799936 /nfs/dbraw/zinc/79/99/36/568799936.db2.gz SCZLBYLRMMQUBF-GOSISDBHSA-N 1 0 430.618 4.422 50 0 IIAARO Cc1ccc(-n2ncc(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)c2-n2cccc2)cc1 ZINC000015681281 568806510 /nfs/dbraw/zinc/80/65/10/568806510.db2.gz ZYQUNGWIGANSPX-UHFFFAOYSA-N 1 0 439.563 4.150 50 0 IIAARO CCOC(=O)c1c(C)oc2ncnc(NCC3CC[NH+](Cc4ccc(F)cc4)CC3)c21 ZINC000015727290 568812333 /nfs/dbraw/zinc/81/23/33/568812333.db2.gz ATLHEAGPQURGTO-UHFFFAOYSA-N 1 0 426.492 4.171 50 0 IIAARO C[C@@H]1CSc2ccc(S(=O)(=O)Nc3ccc(C[NH+]4CCCCC4)cc3)cc2NC1=O ZINC000015730873 568814378 /nfs/dbraw/zinc/81/43/78/568814378.db2.gz LRZYGBLSGASCIP-MRXNPFEDSA-N 1 0 445.610 4.154 50 0 IIAARO CCOC(=O)c1ccccc1NC(=O)c1cnn(-c2ccc(C)cc2)c1C1CC[NH2+]CC1 ZINC000015772741 568822924 /nfs/dbraw/zinc/82/29/24/568822924.db2.gz SUGAPLJKSFJBGF-UHFFFAOYSA-N 1 0 432.524 4.077 50 0 IIAARO COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCC1CC[NH+](Cc2ccc(C)cc2)CC1 ZINC000015772895 568823043 /nfs/dbraw/zinc/82/30/43/568823043.db2.gz RZFCPEWZRUJOIZ-UHFFFAOYSA-N 1 0 444.579 4.134 50 0 IIAARO O=C(Cc1ccccc1)N[C@H](OC[C@H]1CCC[N@@H+]2CCCC[C@@H]12)C(Cl)(Cl)Cl ZINC000016041254 568868195 /nfs/dbraw/zinc/86/81/95/568868195.db2.gz VXOCOWBDBQLXEI-ZIFCJYIRSA-N 1 0 433.807 4.323 50 0 IIAARO COc1ccc(C(=O)N[C@H](OC[C@H]2CCC[N@@H+]3CCCC[C@@H]23)C(Cl)(Cl)Cl)cc1 ZINC000016041380 568868234 /nfs/dbraw/zinc/86/82/34/568868234.db2.gz ATPAPKBRPPCFQM-HHXXYDBFSA-N 1 0 449.806 4.402 50 0 IIAARO O=C(N[C@H](OC[C@H]1CCC[N@@H+]2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1cccs1 ZINC000016041411 568868313 /nfs/dbraw/zinc/86/83/13/568868313.db2.gz RVESFUQJOGLCIX-DVOMOZLQSA-N 1 0 425.809 4.455 50 0 IIAARO COc1ccc([C@@H](C)NC(=O)C2CC[NH+](Cc3cn(C)c4ccccc34)CC2)cc1OC ZINC000064669609 568943505 /nfs/dbraw/zinc/94/35/05/568943505.db2.gz FFFQQCRWQMSXAI-GOSISDBHSA-N 1 0 435.568 4.285 50 0 IIAARO Cc1ccc(CN(Cc2nc(C(=O)NCC[NH+](C)C)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000036073579 568946438 /nfs/dbraw/zinc/94/64/38/568946438.db2.gz FNTSLLJGFZYNRN-OAQYLSRUSA-N 1 0 434.584 4.346 50 0 IIAARO COc1ccc(OC[C@@H](O)C[N@H+](Cc2ccccc2)Cc2ccc(OC)c(OC)c2)cc1 ZINC000036095772 568951553 /nfs/dbraw/zinc/95/15/53/568951553.db2.gz DCAXYCUXXBQDQO-QFIPXVFZSA-N 1 0 437.536 4.155 50 0 IIAARO O=c1cc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2cc(O)ccc2o1 ZINC000019370089 568989515 /nfs/dbraw/zinc/98/95/15/568989515.db2.gz HJHWCFOZSDIJAM-UHFFFAOYSA-N 1 0 426.516 4.406 50 0 IIAARO COc1cccc(C[N@H+](C[C@@H](O)COc2ccccc2)C[C@@H]2CC(c3ccccc3)=NO2)c1 ZINC000169679020 568990193 /nfs/dbraw/zinc/99/01/93/568990193.db2.gz HUUSDDMAXNKQPA-BVAGGSTKSA-N 1 0 446.547 4.130 50 0 IIAARO CC[C@@H]1CCCC[N@@H+]1CCCNc1ccc(S(=O)(=O)Cc2ccc(Cl)cc2)nn1 ZINC000064942916 568992161 /nfs/dbraw/zinc/99/21/61/568992161.db2.gz ZXZHNEAJYJQWFH-LJQANCHMSA-N 1 0 437.009 4.170 50 0 IIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@@H](O)COC ZINC000036304206 568994495 /nfs/dbraw/zinc/99/44/95/568994495.db2.gz KYEVRLVBVFJQAJ-HXUWFJFHSA-N 1 0 445.510 4.471 50 0 IIAARO CC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306012 568995322 /nfs/dbraw/zinc/99/53/22/568995322.db2.gz CJLQARGRRACPPH-FQEVSTJZSA-N 1 0 439.556 4.107 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cnn(-c2ccccc2)c1-n1cccc1 ZINC000006807025 568996263 /nfs/dbraw/zinc/99/62/63/568996263.db2.gz CRCORBWMUGBFNL-UHFFFAOYSA-N 1 0 425.536 4.057 50 0 IIAARO CN1C(=O)c2ccccc2[C@H](C(=O)NCC[N@H+](C)C2CCCCC2)[C@H]1c1cccs1 ZINC000006875500 569095092 /nfs/dbraw/zinc/09/50/92/569095092.db2.gz GCIJTONOPNGJLN-FCHUYYIVSA-N 1 0 425.598 4.039 50 0 IIAARO COc1ccc(-c2nc(-c3ccc(C(=O)NCCC[NH+]4CCCCCC4)s3)no2)cc1 ZINC000065062894 569097480 /nfs/dbraw/zinc/09/74/80/569097480.db2.gz IPROLKCZNBJJQN-UHFFFAOYSA-N 1 0 440.569 4.470 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1csc(-c2ccc(N3CCCC3)nc2)n1 ZINC000065165193 569112908 /nfs/dbraw/zinc/11/29/08/569112908.db2.gz OFNNGOFUHQZGHW-UHFFFAOYSA-N 1 0 447.608 4.200 50 0 IIAARO CCc1noc(-c2cccnc2N2CCC[N@H+](Cc3ccc(Br)cc3)CC2)n1 ZINC000065257906 569124272 /nfs/dbraw/zinc/12/42/72/569124272.db2.gz YAUVVWSVYCSQHQ-UHFFFAOYSA-N 1 0 442.361 4.169 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccn2c(c1)nnc2-c1cc(F)cc(F)c1 ZINC000065296479 569131611 /nfs/dbraw/zinc/13/16/11/569131611.db2.gz DHDVWBBRMSZXAW-UHFFFAOYSA-N 1 0 447.489 4.069 50 0 IIAARO COc1cc(C(C)=O)ccc1OC[C@H](O)C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000037210703 569140823 /nfs/dbraw/zinc/14/08/23/569140823.db2.gz VMSCUJJAWUUCAI-RBUKOAKNSA-N 1 0 440.565 4.127 50 0 IIAARO COc1ccc([C@H]([NH2+]Cc2ccc(OC)nc2)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1 ZINC000170606806 569144578 /nfs/dbraw/zinc/14/45/78/569144578.db2.gz VBUBCNLMYHSBJS-IRLDBZIGSA-N 1 0 427.545 4.329 50 0 IIAARO Cc1ccc(C(=O)N(Cc2cccc(C)c2)c2ccc(CC(=O)NCC[NH+](C)C)cc2)cc1 ZINC000037279340 569145530 /nfs/dbraw/zinc/14/55/30/569145530.db2.gz MMAQNYGULXZVRS-UHFFFAOYSA-N 1 0 443.591 4.371 50 0 IIAARO CC[NH+](CC)CCC[C@H](C)NC(=O)/C=C1/Sc2ccc(C(F)(F)F)cc2NC1=O ZINC000037282405 569145926 /nfs/dbraw/zinc/14/59/26/569145926.db2.gz FDFHYTRXRLHUAX-VLURKWGBSA-N 1 0 429.508 4.260 50 0 IIAARO Cc1ccc(O)c(C[N@@H+]2CCC[C@H](Nc3ccc(NC(=O)OC(C)(C)C)nc3)CC2)n1 ZINC000170618061 569147027 /nfs/dbraw/zinc/14/70/27/569147027.db2.gz DXBLWQXENKCUBD-KRWDZBQOSA-N 1 0 427.549 4.304 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)CSc1nc(C)c(Cc2ccccc2)[nH]1)c1ccco1 ZINC000089967806 569169289 /nfs/dbraw/zinc/16/92/89/569169289.db2.gz MDRBZFLSTZOLCS-FQEVSTJZSA-N 1 0 426.586 4.193 50 0 IIAARO CC(C)[NH+]1CCN(c2nc3nn(-c4ccccc4)c(N)c3c(-c3ccc(Cl)cc3)n2)CC1 ZINC000037358032 569175881 /nfs/dbraw/zinc/17/58/81/569175881.db2.gz VHEDHVYUCMJOIJ-UHFFFAOYSA-N 1 0 447.974 4.249 50 0 IIAARO O=C(Cc1ccccc1)N[C@H](OC[C@H]1CCC[N@@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl ZINC000002129612 569184333 /nfs/dbraw/zinc/18/43/33/569184333.db2.gz VXOCOWBDBQLXEI-ZHALLVOQSA-N 1 0 433.807 4.323 50 0 IIAARO Cc1ccc(C(=O)N(Cc2ccccc2)c2ccc(CC(=O)NCC[NH+](C)C)cc2)cc1 ZINC000037556700 569200650 /nfs/dbraw/zinc/20/06/50/569200650.db2.gz IGXISTYFCBCEMV-UHFFFAOYSA-N 1 0 429.564 4.062 50 0 IIAARO [NH2+]=C1Nc2nc3ccccc3n2[C@H](c2cn(Cc3ccccc3)nc2-c2cccs2)N1 ZINC000018053575 569284501 /nfs/dbraw/zinc/28/45/01/569284501.db2.gz RSXWDBZGKXFOPT-OAQYLSRUSA-N 1 0 425.521 4.106 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)COc1ccc(C(=O)c2ccccc2)cc1)c1ccccc1 ZINC000013096712 569309618 /nfs/dbraw/zinc/30/96/18/569309618.db2.gz NRSYTLAQKFSPNA-VWLOTQADSA-N 1 0 430.548 4.496 50 0 IIAARO COC(=O)c1ccc(C)c(NC(=O)N(CC[NH+](C)C)Cc2ccc(Br)cc2)c1 ZINC000078698503 569318325 /nfs/dbraw/zinc/31/83/25/569318325.db2.gz DYDLXZPFNUDDQP-UHFFFAOYSA-N 1 0 448.361 4.140 50 0 IIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)NCc4ccc(F)cc4)ccc3n2)CC1 ZINC000020153536 569353569 /nfs/dbraw/zinc/35/35/69/569353569.db2.gz ZPAYHEGNVSRMEH-UHFFFAOYSA-N 1 0 437.588 4.311 50 0 IIAARO Cc1ccc2c(c1)OC[C@H](CC(=O)NCCC[NH+]1CCCCC1)N2Cc1ccc(F)cc1 ZINC000096323021 569395035 /nfs/dbraw/zinc/39/50/35/569395035.db2.gz ZSKARWWCNMVHHJ-QHCPKHFHSA-N 1 0 439.575 4.284 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cc4c(nc5sccn45)s3)c(C)c2)CC1 ZINC000029376728 569429936 /nfs/dbraw/zinc/42/99/36/569429936.db2.gz MRDORCXONROREX-UHFFFAOYSA-N 1 0 425.583 4.313 50 0 IIAARO COc1ccc(NC(=O)c2c(NC(=O)C[NH2+]Cc3ccccc3)sc3c2CCC3)cc1 ZINC000057311955 569430783 /nfs/dbraw/zinc/43/07/83/569430783.db2.gz ONAOOQXAEILNOS-UHFFFAOYSA-N 1 0 435.549 4.226 50 0 IIAARO O[C@@]1(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)[C@H]4CCC2)C[NH+]2CCC1CC2 ZINC000003999873 569457701 /nfs/dbraw/zinc/45/77/01/569457701.db2.gz LBWDAHMLEQZIJM-XCZPVHLTSA-N 1 0 427.592 4.448 50 0 biogenic IIAARO Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H]([NH2+]CCc5ccccn5)C4=O)cc3)sc2c1 ZINC000008414636 569464069 /nfs/dbraw/zinc/46/40/69/569464069.db2.gz MEZHZWXIFLHLSN-OAQYLSRUSA-N 1 0 442.544 4.131 50 0 IIAARO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@H](C)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000008770057 569475095 /nfs/dbraw/zinc/47/50/95/569475095.db2.gz DMOQECWMDNFMAS-KRWDZBQOSA-N 1 0 449.551 4.245 50 0 IIAARO Cc1nc2ccccc2n1CC[NH+]1CCN([C@H](C)c2nc(-c3ccc(C)cc3)no2)CC1 ZINC000040151486 569493294 /nfs/dbraw/zinc/49/32/94/569493294.db2.gz BMMBIHGNFMQEIS-LJQANCHMSA-N 1 0 430.556 4.082 50 0 IIAARO O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000040158620 569494616 /nfs/dbraw/zinc/49/46/16/569494616.db2.gz WNCVFKLYXVHELF-LJQANCHMSA-N 1 0 446.517 4.098 50 0 IIAARO COc1cccc2c1OC1(CC[NH+](C(C)C)CC1)N1N=C(c3ccc4c(c3)OCO4)C[C@H]21 ZINC000009122175 569504154 /nfs/dbraw/zinc/50/41/54/569504154.db2.gz CGXAHJCTSKQBPT-HXUWFJFHSA-N 1 0 435.524 4.168 50 0 IIAARO C[NH+]1CCN(c2ccc(C(F)(F)F)cc2NC(=O)NCCSC2CCCC2)CC1 ZINC000069414973 569506164 /nfs/dbraw/zinc/50/61/64/569506164.db2.gz LZRMBRPOARDQTQ-UHFFFAOYSA-N 1 0 430.540 4.255 50 0 IIAARO COc1ccc(NC(=O)c2cnn(-c3ccccc3Cl)c2C2CC[NH2+]CC2)cc1OC ZINC000009227346 569513417 /nfs/dbraw/zinc/51/34/17/569513417.db2.gz BKBUBWKTVWGZLJ-UHFFFAOYSA-N 1 0 440.931 4.262 50 0 IIAARO O=C(NC[C@@H](c1cccc(Cl)c1)[NH+]1CCCC1)[C@H]1CCCN1C(=O)C1CCCCC1 ZINC000069951235 569525341 /nfs/dbraw/zinc/52/53/41/569525341.db2.gz RQODADFKLQHMFW-YADHBBJMSA-N 1 0 432.008 4.164 50 0 IIAARO O=C(NC[C@@H](c1cccc(Cl)c1)[NH+]1CCCC1)[C@@H]1CCCN1C(=O)C1CCCCC1 ZINC000069951233 569525347 /nfs/dbraw/zinc/52/53/47/569525347.db2.gz RQODADFKLQHMFW-VXKWHMMOSA-N 1 0 432.008 4.164 50 0 IIAARO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccc(C(C)C)cc2)N(CCC[NH+](C)C)C1=O ZINC000009429327 569533690 /nfs/dbraw/zinc/53/36/90/569533690.db2.gz HBNBFSOVUMQZIK-HSZRJFAPSA-N 1 0 434.536 4.422 50 0 IIAARO COc1ccc(-n2cc(C(=O)NCCC[NH+]3[C@H](C)CCC[C@H]3C)c3ccccc3c2=O)cc1 ZINC000009433776 569534623 /nfs/dbraw/zinc/53/46/23/569534623.db2.gz BRGMGFYTKQVUMD-WOJBJXKFSA-N 1 0 447.579 4.382 50 0 IIAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1c2c(sc1-n1cccc1)CSCC2 ZINC000009449791 569536247 /nfs/dbraw/zinc/53/62/47/569536247.db2.gz YWSJNGFHSXJQRG-KRWDZBQOSA-N 1 0 427.595 4.488 50 0 IIAARO O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCc1ccccc1C[NH+]1CCCC1 ZINC000009594601 569550588 /nfs/dbraw/zinc/55/05/88/569550588.db2.gz URTMNRFPJKCELF-UHFFFAOYSA-N 1 0 428.532 4.209 50 0 IIAARO COc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3ccc(N(C)C)cc3)nc21 ZINC000009708971 569561943 /nfs/dbraw/zinc/56/19/43/569561943.db2.gz HIMXJTLSMYRELP-UHFFFAOYSA-N 1 0 432.977 4.233 50 0 IIAARO CC[NH+](CC)CCNC(=O)[C@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C ZINC000009850346 569571353 /nfs/dbraw/zinc/57/13/53/569571353.db2.gz AVESIZBZFIQMDF-MJGOQNOKSA-N 1 0 442.025 4.149 50 0 IIAARO O=C(c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)N1CCN(c2ccccc2F)CC1 ZINC000001151399 132237568 /nfs/dbraw/zinc/23/75/68/132237568.db2.gz OXNXVQTZXYLPED-UHFFFAOYSA-N 1 0 429.539 4.346 50 0 IIAARO Cc1ccc(N2C(=O)c3cccc4c(N5CC[NH+](C)CC5)ccc(c43)C2=O)c2cccnc12 ZINC000002836801 132257350 /nfs/dbraw/zinc/25/73/50/132257350.db2.gz KDJWHOKHPCJMOT-UHFFFAOYSA-N 1 0 436.515 4.249 50 0 IIAARO C[NH+]1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Br)cc2)CC1 ZINC000006144601 132276202 /nfs/dbraw/zinc/27/62/02/132276202.db2.gz JUKIXDGKJBMYJN-UHFFFAOYSA-N 1 0 442.279 4.472 50 0 IIAARO Fc1ccc(-c2noc3ncnc(NCCC[NH+]4CCN(c5ccccc5)CC4)c32)cc1 ZINC000008595303 132284841 /nfs/dbraw/zinc/28/48/41/132284841.db2.gz QBUMKIKRQSNGBV-UHFFFAOYSA-N 1 0 432.503 4.048 50 0 IIAARO CC(C)n1ncc2c1nc(-c1ccco1)cc2C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000010519780 132335972 /nfs/dbraw/zinc/33/59/72/132335972.db2.gz ULCYHBAUDWDOOW-UHFFFAOYSA-N 1 0 444.539 4.276 50 0 IIAARO C[C@@H](Cc1cccs1)[NH2+]C1CCN(c2ccc(C(=O)NCc3cccnc3)cc2)CC1 ZINC000011785383 132339720 /nfs/dbraw/zinc/33/97/20/132339720.db2.gz DFIRYTQJTGVHRW-IBGZPJMESA-N 1 0 434.609 4.263 50 0 IIAARO C/C=C(\C)C(=O)N1CCC([C@@H](Cc2ccccc2F)[N@H+](C)Cc2cn(C)nc2C)CC1 ZINC000020783298 518480208 /nfs/dbraw/zinc/48/02/08/518480208.db2.gz OSFUDNORONTISZ-BXOFLIMVSA-N 1 0 426.580 4.116 50 0 IIAARO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1 ZINC000012201241 519716470 /nfs/dbraw/zinc/71/64/70/519716470.db2.gz GWEWFMIBHNDXSU-GOSISDBHSA-N 1 0 429.511 4.232 50 0 IIAARO CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000013048993 519798313 /nfs/dbraw/zinc/79/83/13/519798313.db2.gz UNNCITIJUFOXEZ-WIYYLYMNSA-N 1 0 448.394 4.139 50 0 IIAARO CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000012786281 519820013 /nfs/dbraw/zinc/82/00/13/519820013.db2.gz DQLUOFHMEKBGAP-YADHBBJMSA-N 1 0 427.976 4.048 50 0 IIAARO CC[N@H+](C)C[C@H]1CCN(C(=O)c2ccccc2OCc2ccccc2Br)C1 ZINC000078935309 520255133 /nfs/dbraw/zinc/25/51/33/520255133.db2.gz LRQUOWMHXLUMSF-QGZVFWFLSA-N 1 0 431.374 4.442 50 0 IIAARO CCCC[N@H+](C)CCNC(=O)CN1c2ccccc2S/C(=C\c2ccc(C)cc2)C1=O ZINC000020726561 520404307 /nfs/dbraw/zinc/40/43/07/520404307.db2.gz KHDAFOOMNYKQAU-QJOMJCCJSA-N 1 0 437.609 4.323 50 0 IIAARO CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC[C@@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000022573417 520681874 /nfs/dbraw/zinc/68/18/74/520681874.db2.gz CUOSKCZUEOACLV-VXPBHUBDSA-N 1 0 440.550 4.420 50 0 IIAARO CC[NH+](CC)CCn1c(C)c(C)c2c3nc(CSc4nc5ccccc5o4)nn3cnc21 ZINC000021801872 520713007 /nfs/dbraw/zinc/71/30/07/520713007.db2.gz GKJVOBAYTJPBOR-UHFFFAOYSA-N 1 0 449.584 4.471 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccccc1 ZINC000012793104 520861313 /nfs/dbraw/zinc/86/13/13/520861313.db2.gz CLOIJKMZTUFWES-KVACCUTFSA-N 1 0 433.596 4.138 50 0 IIAARO CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCC[N@H+](Cc2cccn2-c2ncccn2)C1 ZINC000012596565 521180161 /nfs/dbraw/zinc/18/01/61/521180161.db2.gz NRCVXZLWNIVZQZ-XMMPIXPASA-N 1 0 438.959 4.309 50 0 IIAARO CCN(C[C@H]1CCC[N@H+](CCc2cccc(OC)c2)C1)C(=O)c1cccnc1SC ZINC000012474159 521263268 /nfs/dbraw/zinc/26/32/68/521263268.db2.gz QHAMFSPQEMQJPC-FQEVSTJZSA-N 1 0 427.614 4.229 50 0 IIAARO CCN(C[C@H]1CCC[N@H+](CCc2cccc(OC)c2)C1)C(=O)c1cc(CC(C)C)on1 ZINC000012572322 521264270 /nfs/dbraw/zinc/26/42/70/521264270.db2.gz CSTKXBLNEASBAR-NRFANRHFSA-N 1 0 427.589 4.299 50 0 IIAARO CCOC(=O)[C@H]1CCC[N@H+](Cc2cn(-c3ccccc3F)nc2-c2ccc(OC)cc2)C1 ZINC000012298417 521301447 /nfs/dbraw/zinc/30/14/47/521301447.db2.gz RMTPPSFFYKIMGC-IBGZPJMESA-N 1 0 437.515 4.462 50 0 IIAARO COc1cc(-c2n[nH]cc2C[NH+]2CCC([C@H](O)c3cccs3)CC2)cc(OC)c1OC ZINC000012317609 521901651 /nfs/dbraw/zinc/90/16/51/521901651.db2.gz NWIVXUMUJXHFDH-QFIPXVFZSA-N 1 0 443.569 4.110 50 0 IIAARO COC(=O)c1ccc(C[NH2+]CC[C@@H]2CCC(=O)N2Cc2ccccc2C(F)(F)F)cc1 ZINC000012211900 522030602 /nfs/dbraw/zinc/03/06/02/522030602.db2.gz VFDYXRCQSRXQII-IBGZPJMESA-N 1 0 434.458 4.163 50 0 IIAARO C[N@@H+](Cc1cc2ccc(Cl)cc2n(Cc2ccccn2)c1=O)C[C@@H](O)c1ccccc1 ZINC000020600848 523186328 /nfs/dbraw/zinc/18/63/28/523186328.db2.gz NCOIHVQXDDVYOU-XMMPIXPASA-N 1 0 433.939 4.264 50 0 IIAARO COC(=O)Cn1cc(C[NH2+][C@H]2CCCc3c2cnn3-c2ccccc2F)c2ccccc21 ZINC000012430726 523398532 /nfs/dbraw/zinc/39/85/32/523398532.db2.gz SSRBACCTCJKOLA-NRFANRHFSA-N 1 0 432.499 4.306 50 0 IIAARO COc1ccc(C(=O)NC2CC2)cc1OC1CC[NH+](Cc2ccc(SC)cc2)CC1 ZINC000012587744 523684597 /nfs/dbraw/zinc/68/45/97/523684597.db2.gz JAASJZGNCOJYMD-UHFFFAOYSA-N 1 0 426.582 4.353 50 0 IIAARO CN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1cccc(-c3ccco3)c1)CC2 ZINC000014752137 523716830 /nfs/dbraw/zinc/71/68/30/523716830.db2.gz AHEGMHDFIQFDNB-UHFFFAOYSA-N 1 0 429.520 4.375 50 0 IIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1cccc(Cl)c1)C(c1ccccc1)=N2 ZINC000035372811 523787743 /nfs/dbraw/zinc/78/77/43/523787743.db2.gz IDIJHSZPHDIJDY-UHFFFAOYSA-N 1 0 426.973 4.335 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+]([C@H](C)Cc3ccc(C)cc3)CC2)c(Cl)c1 ZINC000014979886 523926351 /nfs/dbraw/zinc/92/63/51/523926351.db2.gz MATXLRUQJBJDKV-LJQANCHMSA-N 1 0 445.003 4.499 50 0 IIAARO COc1ccc(CC[N@H+](C)[C@H]2CCCN(Cc3cccc(-n4cccn4)c3)C2)cc1OC ZINC000020539735 523941397 /nfs/dbraw/zinc/94/13/97/523941397.db2.gz JYJCTDYTVQJMOJ-DEOSSOPVSA-N 1 0 434.584 4.028 50 0 IIAARO COc1ccc(C[N@@H+](Cc2cc(=O)n3nc(C(C)(C)C)sc3n2)CC(C)C)cc1OC ZINC000035509816 524013185 /nfs/dbraw/zinc/01/31/85/524013185.db2.gz KAIFHNGFOTZSHC-UHFFFAOYSA-N 1 0 444.601 4.124 50 0 IIAARO COc1ccc(C[NH+]2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)c(OC)c1 ZINC000012578908 524025980 /nfs/dbraw/zinc/02/59/80/524025980.db2.gz MBAUGLOLKOHNQA-UHFFFAOYSA-N 1 0 438.503 4.129 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@@H](CC(C)C)[NH2+][C@]12C(=O)Nc1ccccc12 ZINC000035877479 524237632 /nfs/dbraw/zinc/23/76/32/524237632.db2.gz SLKDYJURTYHIJA-DLYSWHJUSA-N 1 0 427.932 4.159 50 0 IIAARO Cc1cc(C)c(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C ZINC000012706799 524259738 /nfs/dbraw/zinc/25/97/38/524259738.db2.gz GNQCZLLNMHOYMX-DEOSSOPVSA-N 1 0 434.628 4.348 50 0 IIAARO COc1ccccc1C(=O)Nc1ccnn1C1CC[NH+](Cc2ccc(O)c(Cl)c2)CC1 ZINC000012588113 524361538 /nfs/dbraw/zinc/36/15/38/524361538.db2.gz MTYBPTSORRTHHA-UHFFFAOYSA-N 1 0 440.931 4.340 50 0 IIAARO Cc1cc(C)cc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(F)cc2)c1 ZINC000035372606 524421929 /nfs/dbraw/zinc/42/19/29/524421929.db2.gz BBHSIWDFLSYTAW-UHFFFAOYSA-N 1 0 438.572 4.438 50 0 IIAARO COc1ccccc1NC(=O)Nc1ccnn1C1CC[NH+](Cc2cnn(C(C)C)c2)CC1 ZINC000012210092 524617865 /nfs/dbraw/zinc/61/78/65/524617865.db2.gz JVYJHTYGNYPTIP-UHFFFAOYSA-N 1 0 437.548 4.150 50 0 IIAARO C[C@@H](CNC(=O)Cc1cccs1)Oc1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000012247919 524660298 /nfs/dbraw/zinc/66/02/98/524660298.db2.gz XVOKTLZAIQJWDT-NRFANRHFSA-N 1 0 449.620 4.197 50 0 IIAARO COc1ccc(Nc2cc(C(=O)NCCC[NH+]3CCCC3)c3ccccc3n2)cc1OC ZINC000020732553 524713918 /nfs/dbraw/zinc/71/39/18/524713918.db2.gz YXWHVSCWPBFOOS-UHFFFAOYSA-N 1 0 434.540 4.211 50 0 IIAARO Cc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(F)cc2)c(C)c1 ZINC000035372625 525071844 /nfs/dbraw/zinc/07/18/44/525071844.db2.gz ZKQQKQHHPAOUIU-UHFFFAOYSA-N 1 0 438.572 4.438 50 0 IIAARO Cc1ccccc1C[NH+]1CCC(CN(Cc2cccnc2)C(=O)CCc2cnccn2)CC1 ZINC000012447966 525137142 /nfs/dbraw/zinc/13/71/42/525137142.db2.gz BICPSWOPPKBSMG-UHFFFAOYSA-N 1 0 443.595 4.054 50 0 IIAARO COc1ccc([C@@H](CNC(=O)[C@H](C)Oc2ccc(Br)cc2)[NH+]2CCCC2)cc1 ZINC000012930896 525185905 /nfs/dbraw/zinc/18/59/05/525185905.db2.gz GWWIBRFSRCTQIQ-HRAATJIYSA-N 1 0 447.373 4.178 50 0 IIAARO Cc1c(C)n(CCC[NH+]2CCOCC2)c2ncn3nc(-c4ccc(C(C)(C)C)cc4)nc3c12 ZINC000021801915 525683772 /nfs/dbraw/zinc/68/37/72/525683772.db2.gz RTXCDBFXTIKSFP-UHFFFAOYSA-N 1 0 446.599 4.383 50 0 IIAARO COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CC[NH+](CC(C)C)CC2)c1 ZINC000012078204 525749306 /nfs/dbraw/zinc/74/93/06/525749306.db2.gz DESMSWOLYDTAIP-OAQYLSRUSA-N 1 0 430.618 4.382 50 0 IIAARO C[C@H](C(=O)NCCC[N@@H+]1CCCC[C@@H]1C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000035454063 526047267 /nfs/dbraw/zinc/04/72/67/526047267.db2.gz PMMZAHXHLUYXPI-PMACEKPBSA-N 1 0 438.616 4.037 50 0 IIAARO C[C@H](C(=O)NCC[N@H+](C)C1CCCCC1)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000035561946 526049238 /nfs/dbraw/zinc/04/92/38/526049238.db2.gz NOGCRJIJWCWAFU-IBGZPJMESA-N 1 0 438.616 4.037 50 0 IIAARO Cc1cc(-c2nn(-c3ccccc3F)cc2C[NH2+]C[C@H]2CC(=O)N(C3CC3)C2)c(C)s1 ZINC000012198396 526056451 /nfs/dbraw/zinc/05/64/51/526056451.db2.gz AKVDUDOJICDPKN-QGZVFWFLSA-N 1 0 438.572 4.457 50 0 IIAARO Cc1cc(C(=O)N(C)C[C@@H]2CCC[N@H+](CCc3cccc(C(F)(F)F)c3)C2)nc(C)n1 ZINC000012372793 526221426 /nfs/dbraw/zinc/22/14/26/526221426.db2.gz WWYQSQVJQKLGPU-IBGZPJMESA-N 1 0 434.506 4.139 50 0 IIAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1c2c(nc3ccccc31)C(=O)N(C1CCCCC1)C2 ZINC000021915381 526250964 /nfs/dbraw/zinc/25/09/64/526250964.db2.gz POGIVVYSBVDGDZ-SFHVURJKSA-N 1 0 434.584 4.128 50 0 IIAARO O[C@H](C[NH2+]C[C@H](c1c[nH]c2ccccc21)c1ccccc1Cl)COC[C@H]1CCCO1 ZINC000241897372 526276559 /nfs/dbraw/zinc/27/65/59/526276559.db2.gz TYEBVXRWOVYDNV-OPYAIIAOSA-N 1 0 428.960 4.099 50 0 IIAARO Cc1nnc(-c2cc(C3CC3)n(-c3cccc(C(=O)NCCC[N@H+]4CCCC[C@@H]4C)c3)n2)o1 ZINC000023335140 526315186 /nfs/dbraw/zinc/31/51/86/526315186.db2.gz CTWQHAPSWBMJAS-KRWDZBQOSA-N 1 0 448.571 4.102 50 0 IIAARO O[C@]1(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)[C@@H]4CCC2)C[NH+]2CCC1CC2 ZINC000012664187 526320865 /nfs/dbraw/zinc/32/08/65/526320865.db2.gz LBWDAHMLEQZIJM-IXCJQBJRSA-N 1 0 427.592 4.448 50 0 biogenic IIAARO c1ccc(Cn2c(SC[C@H]3CCCO3)nnc2C2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000012513725 526479233 /nfs/dbraw/zinc/47/92/33/526479233.db2.gz JZCKYKUPPVMPAK-HSZRJFAPSA-N 1 0 449.624 4.372 50 0 IIAARO O=C(c1ccc(OC2CC[NH+](Cc3c[nH]nc3-c3ccccc3)CC2)cc1)N1CCCC1 ZINC000012302695 526706419 /nfs/dbraw/zinc/70/64/19/526706419.db2.gz IHPDKDRCCWZAEN-UHFFFAOYSA-N 1 0 430.552 4.356 50 0 IIAARO Cc1oc(-c2ccccc2C)nc1C[NH+]1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000021367876 526741513 /nfs/dbraw/zinc/74/15/13/526741513.db2.gz XVKYRVADIWDSPV-UHFFFAOYSA-N 1 0 447.535 4.216 50 0 IIAARO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000012687464 526743762 /nfs/dbraw/zinc/74/37/62/526743762.db2.gz PITPOQYTCGZSBI-UHFFFAOYSA-N 1 0 439.987 4.104 50 0 IIAARO O=C1CCCN1CCC[NH2+]Cc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl ZINC000012429606 526973554 /nfs/dbraw/zinc/97/35/54/526973554.db2.gz GXUPXGICJLOUFG-UHFFFAOYSA-N 1 0 426.923 4.434 50 0 IIAARO O=C(Cc1cccs1)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012594244 527300539 /nfs/dbraw/zinc/30/05/39/527300539.db2.gz VQRJVXCUPBSDRZ-NRFANRHFSA-N 1 0 430.589 4.350 50 0 IIAARO Cc1nccn1CC[C@@H]([NH2+]Cc1cn(C)nc1-c1ccc2c(c1)OCCO2)c1ccccc1 ZINC000012430994 527435259 /nfs/dbraw/zinc/43/52/59/527435259.db2.gz QEQRHYPYIGEALF-HSZRJFAPSA-N 1 0 443.551 4.284 50 0 IIAARO O=C(Nc1ccnn1C1CC[NH+](CCCc2ccccc2)CC1)c1ccc2c(c1)OCO2 ZINC000012457532 527460967 /nfs/dbraw/zinc/46/09/67/527460967.db2.gz SZTLWDYDBNOYOQ-UHFFFAOYSA-N 1 0 432.524 4.134 50 0 IIAARO Cc1ncsc1CCC[NH2+]Cc1c(C(=O)N2CCCCCC2)nc2cc(C)ccn21 ZINC000012431224 527484966 /nfs/dbraw/zinc/48/49/66/527484966.db2.gz NGNYDUDTQWGXOD-UHFFFAOYSA-N 1 0 425.602 4.146 50 0 IIAARO Cn1nc(C(=O)NCC[N@H+](Cc2ccco2)C2CCCC2)c2c1-c1ccccc1SC2 ZINC000020485290 527544425 /nfs/dbraw/zinc/54/44/25/527544425.db2.gz DSSZCUJRTVXNJR-UHFFFAOYSA-N 1 0 436.581 4.460 50 0 IIAARO O=C(/C=C/c1ccco1)N(C[C@@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012594434 527639403 /nfs/dbraw/zinc/63/94/03/527639403.db2.gz UWNBAWMZSACJNN-OGJPMFGRSA-N 1 0 434.580 4.180 50 0 IIAARO O=C(/C=C/c1ccncc1)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012308957 527643069 /nfs/dbraw/zinc/64/30/69/527643069.db2.gz SIJBZAJQKQYWMC-UROCCOEBSA-N 1 0 437.559 4.154 50 0 IIAARO Cc1nn(C)cc1C[N@H+](C)[C@@H](Cc1ccccc1)C1CCN(C(=O)CCc2ccco2)CC1 ZINC000015000098 527691806 /nfs/dbraw/zinc/69/18/06/527691806.db2.gz IHXJHHVUJAXLQA-SANMLTNESA-N 1 0 448.611 4.236 50 0 IIAARO O=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2ccco2)cc1)NCC[NH+]1CCCC1 ZINC000034679917 555791057 /nfs/dbraw/zinc/79/10/57/555791057.db2.gz DEEAEMAFCJIGIJ-UHFFFAOYSA-N 1 0 449.526 4.020 50 0 IIAARO O=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000034676449 555794768 /nfs/dbraw/zinc/79/47/68/555794768.db2.gz IVHONSJRZBIAMN-NRFANRHFSA-N 1 0 435.465 4.271 50 0 IIAARO Fc1ccc(COc2ccccc2C[NH2+]CCSc2nnnn2-c2ccccc2)cc1 ZINC000009249984 556267360 /nfs/dbraw/zinc/26/73/60/556267360.db2.gz MAQOOEQPBPWXOX-UHFFFAOYSA-N 1 0 435.528 4.262 50 0 IIAARO COCc1ccc(C(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](Cc3ccccc3F)CC2)o1 ZINC000011703038 556347191 /nfs/dbraw/zinc/34/71/91/556347191.db2.gz JDDRRLCDJNMLIH-NRFANRHFSA-N 1 0 444.547 4.099 50 0 IIAARO COc1ccccc1CCNC(=O)[C@@H]1CC12CC[NH+](Cc1c[nH]nc1-c1ccccc1)CC2 ZINC000011789280 556354940 /nfs/dbraw/zinc/35/49/40/556354940.db2.gz IWQDUCUOGBQUJN-QHCPKHFHSA-N 1 0 444.579 4.046 50 0 IIAARO COC(=O)c1ccc(C[NH2+]Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)cc1 ZINC000011873177 556369353 /nfs/dbraw/zinc/36/93/53/556369353.db2.gz KCGDTJLTJSZDDZ-UHFFFAOYSA-N 1 0 441.487 4.344 50 0 IIAARO Cc1noc(C)c1CC(=O)N(C)CC1CC[NH+](CCc2cccc(C(F)(F)F)c2)CC1 ZINC000011872959 556369481 /nfs/dbraw/zinc/36/94/81/556369481.db2.gz KQCQPPUBNFPGJA-UHFFFAOYSA-N 1 0 437.506 4.266 50 0 IIAARO CCOC(=O)[C@@]1(Cc2ccccc2)CCC[N@H+](Cc2ccc(OC)c(OC)c2OC)C1 ZINC000011873629 556369776 /nfs/dbraw/zinc/36/97/76/556369776.db2.gz QBBIXMHAVMXFJV-RUZDIDTESA-N 1 0 427.541 4.100 50 0 IIAARO Cc1c(Cl)cccc1NC(=O)CNC(=O)C[NH2+][C@H](C)c1cccc(C(F)(F)F)c1 ZINC000014141818 556376713 /nfs/dbraw/zinc/37/67/13/556376713.db2.gz UVSCBBRYXIEPRN-CYBMUJFWSA-N 1 0 427.854 4.073 50 0 IIAARO Cc1c(Cl)cccc1NC(=O)CNC(=O)C[NH2+][C@@H](C)c1cccc(C(F)(F)F)c1 ZINC000014141819 556376769 /nfs/dbraw/zinc/37/67/69/556376769.db2.gz UVSCBBRYXIEPRN-ZDUSSCGKSA-N 1 0 427.854 4.073 50 0 IIAARO O=C(CCCc1ccccc1)Nc1cccc(N2CCC([N@@H+]3CCC[C@H](CO)C3)CC2)c1 ZINC000011972218 556382508 /nfs/dbraw/zinc/38/25/08/556382508.db2.gz UJEIEZLPMOFABI-QHCPKHFHSA-N 1 0 435.612 4.321 50 0 IIAARO O=C(Cc1cccc(F)c1)Nc1ccc(N2CCC([NH2+]CCc3cccnc3)CC2)cc1 ZINC000011997596 556384691 /nfs/dbraw/zinc/38/46/91/556384691.db2.gz DADNHYGBNXDXRV-UHFFFAOYSA-N 1 0 432.543 4.203 50 0 IIAARO C[NH+](C)[C@@H](CNC(=O)C1CCN(C(=O)c2cccc3ccccc32)CC1)c1ccccc1 ZINC000014188480 556387004 /nfs/dbraw/zinc/38/70/04/556387004.db2.gz QGSLYXIIUMHIAK-VWLOTQADSA-N 1 0 429.564 4.111 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2c(C)onc2-c2c(F)cccc2Cl)[NH+](C)C)cc1 ZINC000014244158 556403766 /nfs/dbraw/zinc/40/37/66/556403766.db2.gz RMDFJDWSHIUQCL-GOSISDBHSA-N 1 0 431.895 4.484 50 0 IIAARO Cc1ccc(C(=O)NC[C@H](C)[N@@H+]2CCc3ccccc3C2)cc1NC(=O)c1ccccc1 ZINC000032827401 556411486 /nfs/dbraw/zinc/41/14/86/556411486.db2.gz KGYMHIGPFJIIFU-FQEVSTJZSA-N 1 0 427.548 4.424 50 0 IIAARO COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CC[NH+](CC(C)(C)C)CC3)cc1 ZINC000014536202 556423433 /nfs/dbraw/zinc/42/34/33/556423433.db2.gz GSBMUDJPFJFVNO-UHFFFAOYSA-N 1 0 429.605 4.039 50 0 IIAARO Cc1c2cc(F)ccc2oc1C(=O)NC[C@@H](c1ccc(Cl)cc1)N1CC[NH+](C)CC1 ZINC000028287442 556447861 /nfs/dbraw/zinc/44/78/61/556447861.db2.gz PPWCBYLXFXLABY-FQEVSTJZSA-N 1 0 429.923 4.252 50 0 IIAARO Cc1c(C[NH+]2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)cnn1C ZINC000014888440 556455808 /nfs/dbraw/zinc/45/58/08/556455808.db2.gz BQFHZMVYOPEGFQ-QHCPKHFHSA-N 1 0 436.625 4.386 50 0 IIAARO COc1ccccc1NC(=O)Nc1ccnn1C1CC[NH+](Cc2cnc(C)s2)CC1 ZINC000014948761 556459943 /nfs/dbraw/zinc/45/99/43/556459943.db2.gz KZGLKVTWPSMMKY-UHFFFAOYSA-N 1 0 426.546 4.138 50 0 IIAARO O=C(CC[C@@H]1CCC[N@H+](Cc2cccn2-c2ncccn2)C1)NCc1ccccc1Cl ZINC000014954685 556462009 /nfs/dbraw/zinc/46/20/09/556462009.db2.gz IJCLZTCTVKBOCS-IBGZPJMESA-N 1 0 437.975 4.229 50 0 IIAARO COc1cccc(-n2cc(C[N@H+](C)[C@H]3CCC(=O)N(Cc4ccccc4F)CC3)cn2)c1 ZINC000014984172 556472077 /nfs/dbraw/zinc/47/20/77/556472077.db2.gz RYKSTHSMGNFSGS-NRFANRHFSA-N 1 0 436.531 4.033 50 0 IIAARO CC[NH+](CC)CCn1ccc2cc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc21 ZINC000072282508 556472407 /nfs/dbraw/zinc/47/24/07/556472407.db2.gz JNAQVGNSBHQTAW-UHFFFAOYSA-N 1 0 428.558 4.031 50 0 IIAARO COc1ccc(Br)cc1/C=C/C(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000029938954 556487032 /nfs/dbraw/zinc/48/70/32/556487032.db2.gz MYHODZKYHLJXFC-RUJXFNLJSA-N 1 0 433.346 4.407 50 0 IIAARO CCOC(=O)c1ccc(NC(=O)COc2ccccc2C[NH2+]CCc2ccccc2)cc1 ZINC000013153175 556493018 /nfs/dbraw/zinc/49/30/18/556493018.db2.gz RQONWOGMNJSSPE-UHFFFAOYSA-N 1 0 432.520 4.213 50 0 IIAARO CCOc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)N(C)Cc1ccc(OC(F)F)cc1 ZINC000072304002 556548209 /nfs/dbraw/zinc/54/82/09/556548209.db2.gz XZEGRCBXQQGEBH-UHFFFAOYSA-N 1 0 448.514 4.102 50 0 IIAARO CCCC[NH+](CCCC)C[C@@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 ZINC000004577108 556549647 /nfs/dbraw/zinc/54/96/47/556549647.db2.gz JLJXSUFZPZMYAH-HSZRJFAPSA-N 1 0 432.630 4.453 50 0 IIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1)O2 ZINC000032984071 556603217 /nfs/dbraw/zinc/60/32/17/556603217.db2.gz UPPDGSAXSCZMIE-OHQZHEALSA-N 1 0 433.552 4.443 50 0 IIAARO COc1cc(C[NH2+][C@H](C)c2ccccc2)ccc1OCc1ccc2c(c1)n(C)c(=O)n2C ZINC000016576948 556616340 /nfs/dbraw/zinc/61/63/40/556616340.db2.gz MTSIOVQXHGDULI-GOSISDBHSA-N 1 0 431.536 4.315 50 0 IIAARO Cc1ccc2nc(COc3ccc(C(=O)N(C)Cc4ccc5c(c4)OCO5)cc3)cn2c1 ZINC000011707143 556628098 /nfs/dbraw/zinc/62/80/98/556628098.db2.gz ZRKCZVJLSODOSW-UHFFFAOYSA-N 1 0 429.476 4.223 50 0 IIAARO O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCC[N@H+](Cc2ccccc2)CC1 ZINC000011740495 556649533 /nfs/dbraw/zinc/64/95/33/556649533.db2.gz RCTKHZDFFOFXFK-UHFFFAOYSA-N 1 0 437.547 4.282 50 0 IIAARO Cc1nc2ccccc2n(Cc2ccc(C(=O)NCCC[N@@H+](C)C3CCCCC3)cc2)c1=O ZINC000033005911 556655267 /nfs/dbraw/zinc/65/52/67/556655267.db2.gz DWXUNSGXKADDRK-UHFFFAOYSA-N 1 0 446.595 4.138 50 0 IIAARO Cc1ccc(N2C(=O)[C@H]3[C@@H]4c5ccccc5C=C[N@@H+]4[C@@H](C(=O)C(C)(C)C)[C@H]3C2=O)c(C)c1 ZINC000043726430 556664692 /nfs/dbraw/zinc/66/46/92/556664692.db2.gz NOGABQKHFOYBGO-WZYRSQIMSA-N 1 0 428.532 4.434 50 0 IIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1 ZINC000248238790 556676869 /nfs/dbraw/zinc/67/68/69/556676869.db2.gz NOQABQGBSTZXBC-YSZBQJHXSA-N 1 0 439.625 4.285 50 0 IIAARO CCc1ccc(C(=O)N2CCC[C@@H](c3cccc(C(=O)NCC[NH+](CC)CC)c3)C2)cc1 ZINC000033034839 556716854 /nfs/dbraw/zinc/71/68/54/556716854.db2.gz PXASEVASLBKXKZ-RUZDIDTESA-N 1 0 435.612 4.340 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1c[nH]nc1-c1cccc(Br)c1 ZINC000072329093 556726718 /nfs/dbraw/zinc/72/67/18/556726718.db2.gz LDVXOIANSGELOI-UHFFFAOYSA-N 1 0 439.357 4.234 50 0 IIAARO O=C(c1cccc(F)c1)N1CCC[C@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000055042549 556732779 /nfs/dbraw/zinc/73/27/79/556732779.db2.gz VMUMYXWLUSORAQ-NRFANRHFSA-N 1 0 435.465 4.271 50 0 IIAARO Cc1cccc(-n2cc(C[N@@H+]3CCCN(c4ncccn4)CC3)c(-c3cccc(F)c3)n2)c1 ZINC000055359599 556740443 /nfs/dbraw/zinc/74/04/43/556740443.db2.gz YSJDUXOVQNYLGS-UHFFFAOYSA-N 1 0 442.542 4.489 50 0 IIAARO CC[NH+](CC)CCn1ccc2cc(NC(=O)CCCNC(=O)c3ccsc3)ccc21 ZINC000058246405 556775316 /nfs/dbraw/zinc/77/53/16/556775316.db2.gz CAHZYYJQUHLIGQ-UHFFFAOYSA-N 1 0 426.586 4.193 50 0 IIAARO O=C(c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)N1CC[C@@H]([NH+]2CCCC2)C1 ZINC000060374129 556807312 /nfs/dbraw/zinc/80/73/12/556807312.db2.gz IWCIRRKOPQNAOS-OAHLLOKOSA-N 1 0 446.395 4.220 50 0 IIAARO COc1ccccc1Oc1ccc(-c2ccc(C(=O)NCCC[NH+]3CCCC3)cc2)nn1 ZINC000033130853 556871102 /nfs/dbraw/zinc/87/11/02/556871102.db2.gz RFVFXYDKKOMFDI-UHFFFAOYSA-N 1 0 432.524 4.160 50 0 IIAARO CCOCc1cc(C[N@@H+]2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)ccc1OC ZINC000019733172 556876899 /nfs/dbraw/zinc/87/68/99/556876899.db2.gz CHSZDBVHLCYGMB-HSZRJFAPSA-N 1 0 441.591 4.157 50 0 IIAARO FC(F)(F)c1cccc(N2CCN([C@H]3CCC[N@@H+](C4CSCCSC4)C3)CC2)c1 ZINC000020209773 556998638 /nfs/dbraw/zinc/99/86/38/556998638.db2.gz NDCZHWGCUDNLQN-IBGZPJMESA-N 1 0 445.620 4.140 50 0 IIAARO O[C@@H](COc1ccccc1Cl)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020387422 557012465 /nfs/dbraw/zinc/01/24/65/557012465.db2.gz AQSFPWZOGDCWLN-HSZRJFAPSA-N 1 0 436.983 4.487 50 0 IIAARO CC[NH+]1CCN(c2nc3c(cnn3-c3ccccc3)c(Nc3ccc(C)c(C)c3)n2)CC1 ZINC000017288686 557045680 /nfs/dbraw/zinc/04/56/80/557045680.db2.gz RHPFBBQOUKXTJV-UHFFFAOYSA-N 1 0 427.556 4.318 50 0 IIAARO CCOc1ccc(Nc2nc(N3CC[NH+](CC)CC3)nc3c2cnn3-c2ccccc2)cc1 ZINC000017288699 557045730 /nfs/dbraw/zinc/04/57/30/557045730.db2.gz BHEGZOJZZIHDHJ-UHFFFAOYSA-N 1 0 443.555 4.100 50 0 IIAARO CSc1ccc2cc(C[NH2+]C[C@H]3COCCO3)c(OCc3ccccc3F)nc2c1 ZINC000082039474 557056446 /nfs/dbraw/zinc/05/64/46/557056446.db2.gz WQKVPAJUWDHARW-IBGZPJMESA-N 1 0 428.529 4.180 50 0 IIAARO Cc1noc(C)c1CSc1ncccc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000023177568 557070985 /nfs/dbraw/zinc/07/09/85/557070985.db2.gz UQNRXZZTMDHEQC-UHFFFAOYSA-N 1 0 436.581 4.373 50 0 IIAARO O=C(CC[C@H]1CCC[N@H+](Cc2ccc3nsnc3c2)C1)NCc1ccc(F)c(F)c1 ZINC000023478426 557094030 /nfs/dbraw/zinc/09/40/30/557094030.db2.gz SFMFZSUOQMYHCI-OAHLLOKOSA-N 1 0 430.524 4.278 50 0 IIAARO C[NH+]1CCN(c2ccc(CNc3ncnc4scc(-c5ccc(F)cc5)c43)cn2)CC1 ZINC000023617833 557101524 /nfs/dbraw/zinc/10/15/24/557101524.db2.gz QLJRWXAZYVGWIY-UHFFFAOYSA-N 1 0 434.544 4.256 50 0 IIAARO COCCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)CC1(n2cccc2)CCSCC1 ZINC000409415149 557110043 /nfs/dbraw/zinc/11/00/43/557110043.db2.gz VFJXFPQMINXEFS-XZOQPEGZSA-N 1 0 447.689 4.230 50 0 biogenic IIAARO COc1ccc([C@@H](CNC(=O)c2ccc(Cl)cc2N2CCCC2=O)[NH+]2CCCC2)cc1 ZINC000024748839 557161992 /nfs/dbraw/zinc/16/19/92/557161992.db2.gz DJWSFTOXVANMKM-JOCHJYFZSA-N 1 0 441.959 4.042 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)CSc1nnc(NCc2ccccc2)s1)c1ccco1 ZINC000024852335 557174260 /nfs/dbraw/zinc/17/42/60/557174260.db2.gz WHNMMTMSRPKPBF-QGZVFWFLSA-N 1 0 445.614 4.035 50 0 IIAARO CC(C)NC(=O)C[N@@H+]1CCCN(c2ncnc3scc(-c4ccc(Cl)cc4)c32)CC1 ZINC000026706121 557247108 /nfs/dbraw/zinc/24/71/08/557247108.db2.gz ZHVQKFWBIWRRNG-UHFFFAOYSA-N 1 0 444.004 4.048 50 0 IIAARO CCCCOc1ccc(C(=O)NC[C@H](c2ccc(Cl)cc2)N2CC[NH+](C)CC2)cc1 ZINC000027662228 557268803 /nfs/dbraw/zinc/26/88/03/557268803.db2.gz LOIQSKXVDGNLFP-HSZRJFAPSA-N 1 0 429.992 4.237 50 0 IIAARO CC(C)COc1ccc(C(=O)NC[C@@H](c2ccc(Cl)cc2)N2CC[NH+](C)CC2)cc1 ZINC000027662225 557268848 /nfs/dbraw/zinc/26/88/48/557268848.db2.gz XNIOHXGPDAPQKX-QHCPKHFHSA-N 1 0 429.992 4.093 50 0 IIAARO COc1ccc([C@@H](CNC(=O)CSc2ccc(NC(C)=O)cc2)[NH+]2CCCCC2)cc1 ZINC000027667181 557270854 /nfs/dbraw/zinc/27/08/54/557270854.db2.gz OKNYZJOOALDLQS-HSZRJFAPSA-N 1 0 441.597 4.089 50 0 IIAARO Cc1nc(-c2cccc(-c3noc(C(=O)NCCC[NH+]4CCC(C)CC4)n3)c2)cs1 ZINC000033283724 557331791 /nfs/dbraw/zinc/33/17/91/557331791.db2.gz JGJZMUSRCXWHCX-UHFFFAOYSA-N 1 0 425.558 4.020 50 0 IIAARO COc1ccc(C(=O)N2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)cc1F ZINC000023336825 557349086 /nfs/dbraw/zinc/34/90/86/557349086.db2.gz WEECEKRXSMYZMD-UHFFFAOYSA-N 1 0 430.523 4.480 50 0 IIAARO Cc1ccc(CNC(=O)c2cc(N3CC[NH+](Cc4ccccc4)CC3)nc3ccccc32)o1 ZINC000023450325 557356555 /nfs/dbraw/zinc/35/65/55/557356555.db2.gz LKZCBYWIRRKIMV-UHFFFAOYSA-N 1 0 440.547 4.388 50 0 IIAARO COCCn1ccc2c1cccc2C(=O)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@H]34)[C@@H]21 ZINC000257199208 557395431 /nfs/dbraw/zinc/39/54/31/557395431.db2.gz WPYRGFYFQPALLS-OFPDSVIMSA-N 1 0 433.596 4.323 50 0 biogenic IIAARO COCCN(C[C@H]1C[N@H+](Cc2ccc(C)cc2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000105019205 557473110 /nfs/dbraw/zinc/47/31/10/557473110.db2.gz WHFMJHOYAPUAAH-ILBGXUMGSA-N 1 0 426.576 4.481 50 0 IIAARO CC(C)[N@@H+](Cc1ccc(NC(=O)NC[C@](C)(O)c2ccco2)cc1)C[C@H]1CCCCO1 ZINC000108162963 557541779 /nfs/dbraw/zinc/54/17/79/557541779.db2.gz FLAHRBOCEODRJK-QPPBQGQZSA-N 1 0 429.561 4.088 50 0 IIAARO CC[NH+]1CCN(CCCN(Cc2ccco2)C(=S)Nc2cc(Cl)ccc2C)CC1 ZINC000101214262 557545660 /nfs/dbraw/zinc/54/56/60/557545660.db2.gz GTZXJFBBKBZUKX-UHFFFAOYSA-N 1 0 435.037 4.468 50 0 IIAARO C[N@@H+]1CCN(Cc2c(Br)cncc2Br)[C@H](c2ccccc2)C1 ZINC000225418044 557720808 /nfs/dbraw/zinc/72/08/08/557720808.db2.gz BJTLYXPAVSPBDR-KRWDZBQOSA-N 1 0 425.168 4.095 50 0 IIAARO Cc1sc(Br)c(C(=O)N2CCC(C[NH+]3C[C@H](C)O[C@@H](C)C3)CC2)c1C ZINC000241784825 557847098 /nfs/dbraw/zinc/84/70/98/557847098.db2.gz RXAYQWSDHYABQT-STQMWFEESA-N 1 0 429.424 4.089 50 0 IIAARO CCCC[N@H+](CC)CCCNC(=O)Nc1sc2nc3n(c(=O)c2c1C)CC[C@H](C)CC3 ZINC000008605189 562956631 /nfs/dbraw/zinc/95/66/31/562956631.db2.gz IWLYMSSTSHQCAK-MRXNPFEDSA-N 1 0 447.649 4.372 50 0 IIAARO COc1cccc2c1OC1(CC[NH+](C)CC1)N1N=C(c3ccc(Br)cc3)C[C@H]21 ZINC000009057645 562966771 /nfs/dbraw/zinc/96/67/71/562966771.db2.gz WIPDQHDZVLKHHF-LJQANCHMSA-N 1 0 442.357 4.423 50 0 IIAARO Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)COc1ccc(N(C)C(=O)C(C)(C)C)cc1 ZINC000009440419 562971182 /nfs/dbraw/zinc/97/11/82/562971182.db2.gz KQAFMCZKNKXFKS-VWNXMTODSA-N 1 0 449.595 4.217 50 0 IIAARO CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@H](O)C[NH2+]C(C)(C)C)cc21 ZINC000009601935 562973990 /nfs/dbraw/zinc/97/39/90/562973990.db2.gz NJRTVOHNUFWLMU-HXUWFJFHSA-N 1 0 438.568 4.303 50 0 IIAARO COc1cccc2c1OCC(C[NH+]1CCC(C(=O)Nc3ccc(-n4cccn4)cc3)CC1)=C2 ZINC000012458655 562982203 /nfs/dbraw/zinc/98/22/03/562982203.db2.gz JHPQBYDSWMVRKJ-UHFFFAOYSA-N 1 0 444.535 4.007 50 0 IIAARO Cc1ccc2nccc(C(=O)N3CCC[C@H]([NH+]4CCN(c5ccc(F)cc5)CC4)C3)c2c1 ZINC000055166457 563142472 /nfs/dbraw/zinc/14/24/72/563142472.db2.gz XEUPRNFDCHGSDX-QFIPXVFZSA-N 1 0 432.543 4.109 50 0 IIAARO C[C@H]1C[C@H](C)C[NH+](Cc2ccccc2CNC(=O)CCCc2nc(C(C)(C)C)no2)C1 ZINC000058010059 568614768 /nfs/dbraw/zinc/61/47/68/568614768.db2.gz CNQJEXVNNPGNLZ-OALUTQOASA-N 1 0 426.605 4.484 50 0 IIAARO COc1ccc(C2=NO[C@@H](C[N@@H+](Cc3cccc(Cl)c3)C[C@H](O)COC(C)C)C2)cc1 ZINC000104985098 568623359 /nfs/dbraw/zinc/62/33/59/568623359.db2.gz UIFVZWRJBBORRM-JTHBVZDNSA-N 1 0 446.975 4.130 50 0 IIAARO COc1ccc2c(C)c(CCC(=O)NC[C@H](c3cccs3)[NH+]3CCCC3)c(=O)oc2c1 ZINC000025383940 568655857 /nfs/dbraw/zinc/65/58/57/568655857.db2.gz LODLMMRAKDTERK-HXUWFJFHSA-N 1 0 440.565 4.057 50 0 IIAARO CCc1cc2c(ncnc2N2CC[NH+](CCCc3nc(-c4cccs4)no3)CC2)s1 ZINC000078254032 568760744 /nfs/dbraw/zinc/76/07/44/568760744.db2.gz LPMALGBKIXQXQN-UHFFFAOYSA-N 1 0 440.598 4.120 50 0 IIAARO Cc1noc(C)c1C[NH+]1CCC([C@@H]2CCCCCN2S(=O)(=O)c2ccccc2)CC1 ZINC000084023363 568789839 /nfs/dbraw/zinc/78/98/39/568789839.db2.gz MBJWVYOBGUDTNT-QHCPKHFHSA-N 1 0 431.602 4.137 50 0 IIAARO CC1=C2C[C@H]3[C@@H](CC(=O)[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]2CC[C@]12O[C@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C ZINC000100037423 568791188 /nfs/dbraw/zinc/79/11/88/568791188.db2.gz KYELXPJVGNZIGC-LSNLNPRXSA-N 1 0 427.629 4.261 50 0 biogenic IIAARO CCOC(=O)c1c(C)oc2nc(C)nc(NCC3CC[NH+](Cc4ccccc4F)CC3)c21 ZINC000015727468 568812666 /nfs/dbraw/zinc/81/26/66/568812666.db2.gz ISYLBJXGWMLWMW-UHFFFAOYSA-N 1 0 440.519 4.480 50 0 IIAARO COc1ccc(NC(=O)[C@@H]2C[C@@H](C(C)C)[NH2+][C@@]23C(=O)Nc2c3cc(C)cc2Cl)cc1 ZINC000015972810 568861525 /nfs/dbraw/zinc/86/15/25/568861525.db2.gz PPNMCXKNCCYTNP-WCAVRKLYSA-N 1 0 427.932 4.077 50 0 IIAARO COc1ccc(C[N@@H+](Cc2ccc(F)cc2)C[C@@H](O)COCc2ccccc2)cc1OC ZINC000036095992 568951629 /nfs/dbraw/zinc/95/16/29/568951629.db2.gz RATOQEKEFVVXLQ-XMMPIXPASA-N 1 0 439.527 4.423 50 0 IIAARO CC(C)(C)OC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146110 568962036 /nfs/dbraw/zinc/96/20/36/568962036.db2.gz YPXJQBYYVQCWND-VXKWHMMOSA-N 1 0 432.511 4.136 50 0 IIAARO Cc1ccc(C2=NO[C@H](C[N@H+](Cc3cccc(Cl)c3)C[C@H](O)COC(C)C)C2)cc1 ZINC000036146052 568962248 /nfs/dbraw/zinc/96/22/48/568962248.db2.gz QVHFCVVXVMGGMB-GOTSBHOMSA-N 1 0 430.976 4.430 50 0 IIAARO Cc1ccc(-c2noc(CC[N@@H+](Cc3ccco3)C[C@@H](O)COCc3ccccc3)n2)cc1 ZINC000036147347 568962333 /nfs/dbraw/zinc/96/23/33/568962333.db2.gz ZSKQJIBOANPEKT-HSZRJFAPSA-N 1 0 447.535 4.260 50 0 IIAARO Cc1onc(-c2ccc(Br)s2)c1C(=O)NCCC[N@H+]1CCCC[C@@H]1C ZINC000064820206 568967008 /nfs/dbraw/zinc/96/70/08/568967008.db2.gz OXFJWSXUQGJENV-LBPRGKRZSA-N 1 0 426.380 4.468 50 0 IIAARO O=C(NCc1ccc(F)cc1)[C@@H]1Cc2ccccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169677120 568989426 /nfs/dbraw/zinc/98/94/26/568989426.db2.gz NOLLZUXNQXRROR-RSXGOPAZSA-N 1 0 429.539 4.005 50 0 IIAARO Cc1ccccc1C1=NO[C@H](C[N@H+](Cc2cccc(F)c2)C[C@@H](O)COCC(C)C)C1 ZINC000169677851 568989681 /nfs/dbraw/zinc/98/96/81/568989681.db2.gz YGLISNIMUCHBAN-PKTZIBPZSA-N 1 0 428.548 4.163 50 0 IIAARO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCCC[C@H]3C)[C@@H](c3ccc(F)cc3)C2)c(OC)c1 ZINC000169679549 568991045 /nfs/dbraw/zinc/99/10/45/568991045.db2.gz SGFUTCSASPHGSN-UZUQRXQVSA-N 1 0 439.531 4.395 50 0 IIAARO CCCC[C@@H](O)C[NH+]1CCN(c2nc(C)nc(CC)c2Cc2c(F)cccc2Cl)CC1 ZINC000036340859 569078676 /nfs/dbraw/zinc/07/86/76/569078676.db2.gz ZOGGSBGSYAZZNV-GOSISDBHSA-N 1 0 449.014 4.404 50 0 IIAARO CC[NH+]1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@@H]2c2ccccc2Cl)CC1 ZINC000036343859 569079934 /nfs/dbraw/zinc/07/99/34/569079934.db2.gz YMMGSBMKFRHYOC-XMMPIXPASA-N 1 0 439.003 4.272 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1 ZINC000065023509 569089290 /nfs/dbraw/zinc/08/92/90/569089290.db2.gz MZZPZROMFUDVPF-OAQYLSRUSA-N 1 0 441.595 4.127 50 0 IIAARO O=C(c1cc2c(s1)CCN(C(=O)c1ccccc1)C2)N1CC[NH+](C2CCCCC2)CC1 ZINC000065201223 569116162 /nfs/dbraw/zinc/11/61/62/569116162.db2.gz RMWPIJKKFZPUDY-UHFFFAOYSA-N 1 0 437.609 4.037 50 0 IIAARO COCc1cc(C)nc2sc(C(=O)N3c4ccc(C)cc4[C@@H]4C[N@@H+](C)CC[C@@H]43)c(N)c21 ZINC000036556785 569117626 /nfs/dbraw/zinc/11/76/26/569117626.db2.gz APVAMQAVSFCOAD-HKUYNNGSSA-N 1 0 436.581 4.090 50 0 IIAARO CCCc1cc(=O)oc2cc(OCC(=O)NC[C@H]3CCC[N@@H+]4CCCC[C@H]34)c(Cl)cc12 ZINC000036579835 569119550 /nfs/dbraw/zinc/11/95/50/569119550.db2.gz SQCAWOQEOFOTCX-YLJYHZDGSA-N 1 0 446.975 4.158 50 0 IIAARO O=C(c1cccnc1N1CC[NH2+][C@H](c2ccccc2)C1)N1CCC(Cc2ccccc2)CC1 ZINC000065255752 569123013 /nfs/dbraw/zinc/12/30/13/569123013.db2.gz DCHVPQWDDQIQDU-SANMLTNESA-N 1 0 440.591 4.327 50 0 IIAARO O=C(c1ccnc(N2CC[NH2+][C@H](c3ccccc3)C2)c1)N1CCC(Cc2ccccc2)CC1 ZINC000065255911 569123061 /nfs/dbraw/zinc/12/30/61/569123061.db2.gz BYGRZSDLPIGLFD-SANMLTNESA-N 1 0 440.591 4.327 50 0 IIAARO COCCCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000065315000 569135727 /nfs/dbraw/zinc/13/57/27/569135727.db2.gz FRDFSFLVDOBFIX-UHFFFAOYSA-N 1 0 437.559 4.193 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O)c1cccc(OC)c1 ZINC000036751129 569137538 /nfs/dbraw/zinc/13/75/38/569137538.db2.gz RFFVSTJUYKNPML-JWQCQUIFSA-N 1 0 435.568 4.159 50 0 IIAARO Cc1ccnc(NC(=O)C2CC[NH+](C[C@@H](O)COc3ccc(-c4ccccc4)cc3)CC2)c1 ZINC000071819467 569154663 /nfs/dbraw/zinc/15/46/63/569154663.db2.gz YCWAAQOZWDSDRD-XMMPIXPASA-N 1 0 445.563 4.147 50 0 IIAARO C[C@@H]1CCC[C@@H]([N@H+](Cc2ccc3c(c2)OCO3)Cc2cc(=O)n3ccsc3n2)[C@H]1C ZINC000252453070 569184146 /nfs/dbraw/zinc/18/41/46/569184146.db2.gz ZOWQVRUMGDZNHN-JTDSTZFVSA-N 1 0 425.554 4.312 50 0 IIAARO CCN(C(=O)Nc1ccccc1N1C[C@H](C)O[C@@H](C)C1)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000252510586 569188638 /nfs/dbraw/zinc/18/86/38/569188638.db2.gz ALGDMLUEZYZRDO-FUDKSRODSA-N 1 0 436.600 4.429 50 0 IIAARO Cc1occc1C(=O)NC1CC[NH+](CCCC(=O)c2ccc(Br)cc2)CC1 ZINC000253427241 569267372 /nfs/dbraw/zinc/26/73/72/569267372.db2.gz DSCQDGSYSXYKDY-UHFFFAOYSA-N 1 0 433.346 4.208 50 0 IIAARO C[NH+](C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(Br)c1 ZINC000002393130 569297946 /nfs/dbraw/zinc/29/79/46/569297946.db2.gz YSMDAMGVTZRZIU-IBGZPJMESA-N 1 0 441.325 4.052 50 0 IIAARO Brc1ccc(CC2([NH2+]Cc3cnc(N4CCOCC4)nc3)CCCCC2)cc1 ZINC000078803136 569318985 /nfs/dbraw/zinc/31/89/85/569318985.db2.gz SPPGVTCOXBHHIC-UHFFFAOYSA-N 1 0 445.405 4.111 50 0 IIAARO CC[NH+]1CCN(CCCNC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc32)CC1 ZINC000019362099 569319078 /nfs/dbraw/zinc/31/90/78/569319078.db2.gz BDLUDGCOXIIVBH-UHFFFAOYSA-N 1 0 430.596 4.276 50 0 IIAARO COC(=O)C(C)(C)C(C)(C)[NH2+]CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000079109515 569326067 /nfs/dbraw/zinc/32/60/67/569326067.db2.gz JTCUOUKOSAWCJK-OAHLLOKOSA-N 1 0 433.599 4.055 50 0 IIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)NCc4ccc(C)cc4)ccc3n2)CC1 ZINC000020153652 569353540 /nfs/dbraw/zinc/35/35/40/569353540.db2.gz BBVJVJBXBYCNCB-UHFFFAOYSA-N 1 0 433.625 4.480 50 0 IIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(Cl)cc1)C(c1ccc(F)cc1)=N2 ZINC000020436185 569365446 /nfs/dbraw/zinc/36/54/46/569365446.db2.gz GQGHUCZUHZPDSJ-UHFFFAOYSA-N 1 0 444.963 4.474 50 0 IIAARO CC[N@H+](CCC1CCN(C(=O)c2ccc(OCc3nccn3C)cc2)CC1)CC(C)C ZINC000095459634 569369499 /nfs/dbraw/zinc/36/94/99/569369499.db2.gz LUQPOMLZPCNXHM-UHFFFAOYSA-N 1 0 426.605 4.219 50 0 IIAARO COc1ccc([C@@H]2[C@H](C[NH2+][C@@H](C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)CCN2C)cc1 ZINC000095995579 569378561 /nfs/dbraw/zinc/37/85/61/569378561.db2.gz UDPPIVFUNBNKIB-VXPBHUBDSA-N 1 0 431.621 4.313 50 0 IIAARO COc1ccc([C@@H]2[C@H](C[NH2+][C@H](C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)CCN2C)cc1 ZINC000095995580 569378586 /nfs/dbraw/zinc/37/85/86/569378586.db2.gz UDPPIVFUNBNKIB-ZVXPMLRVSA-N 1 0 431.621 4.313 50 0 IIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCC(C)CC1 ZINC000670417845 569409885 /nfs/dbraw/zinc/40/98/85/569409885.db2.gz SGACHQKCZOYJAM-QYYDGCESSA-N 1 0 441.660 4.311 50 0 IIAARO CN(CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1cccs1 ZINC000057315371 569430937 /nfs/dbraw/zinc/43/09/37/569430937.db2.gz ZRIFUYHTQLIDFI-UHFFFAOYSA-N 1 0 434.609 4.141 50 0 IIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1 ZINC000230076538 569433357 /nfs/dbraw/zinc/43/33/57/569433357.db2.gz NOQABQGBSTZXBC-LEOXJPRUSA-N 1 0 439.625 4.285 50 0 IIAARO Cc1nnc(Sc2cc(C(=O)NCCC[N@H+]3CCC[C@H](C)C3)c3ccccc3n2)s1 ZINC000003027410 569436315 /nfs/dbraw/zinc/43/63/15/569436315.db2.gz AESMJEJIUUHVAK-HNNXBMFYSA-N 1 0 441.626 4.398 50 0 IIAARO CCCC[N@H+](C)CCNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc21 ZINC000003056897 569439388 /nfs/dbraw/zinc/43/93/88/569439388.db2.gz QYDCSOJVFXTMGW-UHFFFAOYSA-N 1 0 436.556 4.457 50 0 IIAARO CC[NH+](CC)C[C@H](NC(=O)NCc1ccc(NC(=O)c2ccco2)cc1)c1ccccc1 ZINC000030995945 569452148 /nfs/dbraw/zinc/45/21/48/569452148.db2.gz LNICZSZDYKTOLV-QFIPXVFZSA-N 1 0 434.540 4.414 50 0 IIAARO COc1ccc(-c2nc3ccccc3c(=O)n2-c2ncccc2[C@H]2CCC[N@@H+]2C)cc1OC ZINC000008740419 569472904 /nfs/dbraw/zinc/47/29/04/569472904.db2.gz WHPKFXMKIMXLIL-OAQYLSRUSA-N 1 0 442.519 4.232 50 0 biogenic IIAARO COc1ccc(NC(=O)[C@H]2C[C@H](C(C)C)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2Cl)cc1 ZINC000008971244 569492699 /nfs/dbraw/zinc/49/26/99/569492699.db2.gz PPNMCXKNCCYTNP-BOCKYXSRSA-N 1 0 427.932 4.077 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1c2cc(C)cc1C ZINC000009042180 569497694 /nfs/dbraw/zinc/49/76/94/569497694.db2.gz VPBLXOLTDCARML-YLNUKYHNSA-N 1 0 439.943 4.236 50 0 IIAARO Cc1c(C)c(=O)oc2c(C)c(O[C@H](C)C(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc12 ZINC000009046079 569498274 /nfs/dbraw/zinc/49/82/74/569498274.db2.gz UZYSMELWUJSWRN-HXUWFJFHSA-N 1 0 448.563 4.266 50 0 IIAARO CC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)CC(C)C ZINC000245281337 569502153 /nfs/dbraw/zinc/50/21/53/569502153.db2.gz XIYRZRKEMXNQIO-NFBKMPQASA-N 1 0 444.641 4.290 50 0 IIAARO COc1ccccc1CNC(=O)c1cnn(-c2cccc(Cl)c2C)c1C1CC[NH2+]CC1 ZINC000009227473 569513397 /nfs/dbraw/zinc/51/33/97/569513397.db2.gz ICZLJDICUBNMJP-UHFFFAOYSA-N 1 0 438.959 4.240 50 0 IIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1 ZINC000009432989 569534531 /nfs/dbraw/zinc/53/45/31/569534531.db2.gz NOQABQGBSTZXBC-SXSPYAJSSA-N 1 0 439.625 4.285 50 0 IIAARO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1nccnc1-c1nc2ccccc2s1 ZINC000009455122 569536732 /nfs/dbraw/zinc/53/67/32/569536732.db2.gz CDMKURJZQFDBRT-UHFFFAOYSA-N 1 0 429.549 4.279 50 0 IIAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1nccnc1-c1nc2ccccc2s1 ZINC000009460157 569536905 /nfs/dbraw/zinc/53/69/05/569536905.db2.gz BJPBLDQTQAVRPM-UHFFFAOYSA-N 1 0 429.549 4.279 50 0 IIAARO Cc1nn(-c2ccccc2)c2nc(C)c(CCC(=O)NC[C@@H]3CC[N@@H+](CC(C)C)C3)c(C)c12 ZINC000009610218 569552490 /nfs/dbraw/zinc/55/24/90/569552490.db2.gz BVGQAAWDAMJAAD-QFIPXVFZSA-N 1 0 447.627 4.372 50 0 IIAARO COC(=O)c1c2c(sc1NC(=O)c1cc(=O)c3ccccc3o1)C(C)(C)[NH2+]C(C)(C)C2 ZINC000009639682 569555212 /nfs/dbraw/zinc/55/52/12/569555212.db2.gz IKJUMUMZLGXGIP-UHFFFAOYSA-N 1 0 440.521 4.053 50 0 IIAARO O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000009666694 569557799 /nfs/dbraw/zinc/55/77/99/569557799.db2.gz GEMHUCABEUMTAQ-HSZRJFAPSA-N 1 0 432.520 4.233 50 0 IIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc21 ZINC000009680630 569560161 /nfs/dbraw/zinc/56/01/61/569560161.db2.gz YWXYHMPUTHWOQI-KRWDZBQOSA-N 1 0 434.540 4.210 50 0 IIAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000009711976 569562130 /nfs/dbraw/zinc/56/21/30/569562130.db2.gz LVINOGUKOOMJSR-QFIPXVFZSA-N 1 0 427.508 4.094 50 0 IIAARO O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccc(C[NH+]2CCCC2)cc1 ZINC000009716667 569563212 /nfs/dbraw/zinc/56/32/12/569563212.db2.gz MFVMWTYVBTUMLF-UHFFFAOYSA-N 1 0 433.581 4.471 50 0 IIAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2ccc(CSc3nc4cc[nH]cc-4n3)cc2)C1 ZINC000009847954 569571181 /nfs/dbraw/zinc/57/11/81/569571181.db2.gz ZNXMOTOWJZTJGQ-HDICACEKSA-N 1 0 437.613 4.348 50 0 IIAARO CC[NH+](CC)CCCN1C(=O)c2oc3cc(OC)ccc3c(=O)c2[C@@H]1c1ccc(F)cc1 ZINC000010233230 569579582 /nfs/dbraw/zinc/57/95/82/569579582.db2.gz LJAAAQLUWOKYLI-QFIPXVFZSA-N 1 0 438.499 4.218 50 0 IIAARO O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1cccc2ccccc21)[NH+]1CCCC1 ZINC000010333892 569581054 /nfs/dbraw/zinc/58/10/54/569581054.db2.gz MFDSRIPKSNCLQO-HSZRJFAPSA-N 1 0 435.955 4.063 50 0 IIAARO CCOc1ccccc1C[NH+]1CCC(C(=O)N2CCN(c3cccc(C)c3C)CC2)CC1 ZINC000000795521 132230441 /nfs/dbraw/zinc/23/04/41/132230441.db2.gz XXZGSLWCFUIALO-UHFFFAOYSA-N 1 0 435.612 4.263 50 0 IIAARO Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)sc2nc(C)nc(N3CC[NH+](C)CC3)c12 ZINC000002911940 132258587 /nfs/dbraw/zinc/25/85/87/132258587.db2.gz RYCXPPHOIJRKIY-UHFFFAOYSA-N 1 0 433.940 4.105 50 0 IIAARO CCOc1ccc(C(=O)Nc2ccc(N3CC[NH+](CC)CC3)cc2)cc1Br ZINC000009850342 132330267 /nfs/dbraw/zinc/33/02/67/132330267.db2.gz AKUDJIKQLONINT-UHFFFAOYSA-N 1 0 432.362 4.242 50 0 IIAARO O=C(C[N@@H+]1CCC[C@H]1c1ccccc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000010311064 132335499 /nfs/dbraw/zinc/33/54/99/132335499.db2.gz MTDZLNJZSPUQQS-FQEVSTJZSA-N 1 0 433.474 4.318 50 0 IIAARO CC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N2CC[NH+](C3CCCCC3)CC2)c1C ZINC000020760920 518251896 /nfs/dbraw/zinc/25/18/96/518251896.db2.gz GUKXKDWMRKPVES-UHFFFAOYSA-N 1 0 425.548 4.282 50 0 IIAARO CC(=O)c1cccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 ZINC000012440790 518420974 /nfs/dbraw/zinc/42/09/74/518420974.db2.gz GGGFUHBWIJFDNS-VWLOTQADSA-N 1 0 447.623 4.226 50 0 IIAARO CC(=O)N1CCC(N(CCC[NH+]2CCC(C)CC2)C(=O)Nc2ccccc2Cl)CC1 ZINC000015679781 519511208 /nfs/dbraw/zinc/51/12/08/519511208.db2.gz WKGSBHJSJPWONR-UHFFFAOYSA-N 1 0 435.012 4.307 50 0 IIAARO CC(C)Cn1cc(NC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c2ccccc2c1=O ZINC000020941447 519511553 /nfs/dbraw/zinc/51/15/53/519511553.db2.gz CDNUEPDGBROSAQ-UHFFFAOYSA-N 1 0 432.568 4.444 50 0 IIAARO CC(=O)Nc1ccc(-c2cc(C(=O)NCC[C@@H](C)[NH+]3CCCC3)c3ccccc3n2)cc1 ZINC000021662918 519707848 /nfs/dbraw/zinc/70/78/48/519707848.db2.gz XTCLHWLBSTXQJW-GOSISDBHSA-N 1 0 430.552 4.464 50 0 IIAARO CC(C)[C@@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1cccs1 ZINC000021315725 519798872 /nfs/dbraw/zinc/79/88/72/519798872.db2.gz ZLPLVMBMLKIENN-QFBILLFUSA-N 1 0 425.476 4.341 50 0 IIAARO CCCC[N@H+](CC)CCNC(=O)c1c2c(nc3ccccc31)C(=O)N(C1CCCCC1)C2 ZINC000021915172 520475404 /nfs/dbraw/zinc/47/54/04/520475404.db2.gz AFHHOCLLYRIJEJ-UHFFFAOYSA-N 1 0 436.600 4.375 50 0 IIAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2nc(-c3ccc(OC)c(C)c3OC)oc2C)C1 ZINC000012587387 520541197 /nfs/dbraw/zinc/54/11/97/520541197.db2.gz SDSURDCXCJAGMA-SFHVURJKSA-N 1 0 429.561 4.056 50 0 IIAARO CCOC(=O)C1CC[NH+](Cc2c(C)c(C)sc2NC(=O)c2ccc(OC)cc2)CC1 ZINC000012290585 520577617 /nfs/dbraw/zinc/57/76/17/520577617.db2.gz DWOXAXKDCQJASP-UHFFFAOYSA-N 1 0 430.570 4.401 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccccc1 ZINC000012793100 520832234 /nfs/dbraw/zinc/83/22/34/520832234.db2.gz CLOIJKMZTUFWES-DACFSCGWSA-N 1 0 433.596 4.138 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccccc1 ZINC000036063073 520865521 /nfs/dbraw/zinc/86/55/21/520865521.db2.gz XEUKLLQNCZWJMC-JOCHJYFZSA-N 1 0 439.625 4.214 50 0 IIAARO CCC(=O)N[C@@H](c1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2)C(C)C ZINC000012191725 521176067 /nfs/dbraw/zinc/17/60/67/521176067.db2.gz KGTKFPUYCPUGDT-AREMUKBSSA-N 1 0 443.595 4.131 50 0 IIAARO CCC(=O)N[C@H](c1nnc2n1CC[N@@H+](Cc1cccc(Oc3ccccc3)c1)CC2)C(C)C ZINC000012183999 521188085 /nfs/dbraw/zinc/18/80/85/521188085.db2.gz CEIUOCYOFCNLKQ-VWLOTQADSA-N 1 0 447.583 4.352 50 0 IIAARO CCN(C[C@H]1CCC[N@H+](CCc2cccc(F)c2)C1)C(=O)c1ccc(C(=O)OC)cc1 ZINC000012092451 521264645 /nfs/dbraw/zinc/26/46/45/521264645.db2.gz KJBRRHNBDKRETL-FQEVSTJZSA-N 1 0 426.532 4.029 50 0 IIAARO CCCCc1ccc(C(=O)N2CCC([NH+]3CCC(C(=O)N4CCCCC4)CC3)CC2)cc1 ZINC000034912196 521269919 /nfs/dbraw/zinc/26/99/19/521269919.db2.gz LMENQMTVFHILCR-UHFFFAOYSA-N 1 0 439.644 4.358 50 0 IIAARO CCCCc1ncc(C[N@@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)[nH]1 ZINC000012316757 521294631 /nfs/dbraw/zinc/29/46/31/521294631.db2.gz OJTWEPVTVVWIKP-IBGZPJMESA-N 1 0 442.604 4.078 50 0 IIAARO CCCCc1ncc(C[N@@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)[nH]1 ZINC000012316758 521295376 /nfs/dbraw/zinc/29/53/76/521295376.db2.gz OJTWEPVTVVWIKP-LJQANCHMSA-N 1 0 442.604 4.078 50 0 IIAARO CCC(CC)C(=O)N1CCC[C@@H](COc2cccc(C[N@H+](C)C3CCN(C)CC3)c2)C1 ZINC000012191057 521489000 /nfs/dbraw/zinc/48/90/00/521489000.db2.gz CYLJGSKDLIMKPK-JOCHJYFZSA-N 1 0 429.649 4.266 50 0 IIAARO CCOC(=O)c1cnc(-c2ccc(OC)c(OC)c2)nc1NCCC[N@@H+]1CCCC[C@@H]1C ZINC000022666433 521569246 /nfs/dbraw/zinc/56/92/46/521569246.db2.gz MZBCVTLFSPROJB-KRWDZBQOSA-N 1 0 442.560 4.014 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12 ZINC000012730395 521647033 /nfs/dbraw/zinc/64/70/33/521647033.db2.gz HASVPIZCGBKEFF-UHFFFAOYSA-N 1 0 435.568 4.241 50 0 IIAARO CC[C@@H](C)[NH+]1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 ZINC000014538511 522109849 /nfs/dbraw/zinc/10/98/49/522109849.db2.gz CIVWRFARXJSJPZ-OAQYLSRUSA-N 1 0 434.584 4.112 50 0 IIAARO CN(CC1CC[NH+](CCc2ccc(F)cc2)CC1)C(=O)c1ccc2sc(N)nc2c1 ZINC000012435632 522658108 /nfs/dbraw/zinc/65/81/08/522658108.db2.gz DWTFXVIGYKXIBP-UHFFFAOYSA-N 1 0 426.561 4.044 50 0 IIAARO COc1cc2cc(C(=O)NC[C@@H](c3cccs3)[NH+]3CCC(C)CC3)[nH]c2c(OC)c1 ZINC000012923115 523057143 /nfs/dbraw/zinc/05/71/43/523057143.db2.gz CXIIGKOJRQDJAP-IBGZPJMESA-N 1 0 427.570 4.450 50 0 IIAARO COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCN(c3cc[nH+]cc3)CC2)c(F)c1 ZINC000012744909 523244275 /nfs/dbraw/zinc/24/42/75/523244275.db2.gz URZPDEYQUCHEAK-UHFFFAOYSA-N 1 0 443.526 4.404 50 0 IIAARO CCn1cc(CN2CCC[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c(C)n1 ZINC000020995047 523372935 /nfs/dbraw/zinc/37/29/35/523372935.db2.gz ORPQESXOMRTGBT-JOCHJYFZSA-N 1 0 435.538 4.017 50 0 IIAARO COCCN(CC1CC[NH+](Cc2ccccc2F)CC1)C(=O)Cc1ccccc1Cl ZINC000012430632 523688667 /nfs/dbraw/zinc/68/86/67/523688667.db2.gz DIVKTXUMFPFQTA-UHFFFAOYSA-N 1 0 432.967 4.409 50 0 IIAARO COCCN(CC1CC[NH+](Cc2ccccc2F)CC1)C(=O)c1ccc2ccccc2n1 ZINC000012712177 523688744 /nfs/dbraw/zinc/68/87/44/523688744.db2.gz INRQXRAVXDLDAQ-UHFFFAOYSA-N 1 0 435.543 4.375 50 0 IIAARO CCc1cc(C(=O)N(Cc2cccnc2)CC2CC[NH+](Cc3ccccc3C)CC2)n(C)n1 ZINC000012432032 523750153 /nfs/dbraw/zinc/75/01/53/523750153.db2.gz MAHJOHIOTUFGPM-UHFFFAOYSA-N 1 0 445.611 4.241 50 0 IIAARO CC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(Cc1ccc3ccccc3c1)C(=O)N2CCCOC ZINC000014535443 523948023 /nfs/dbraw/zinc/94/80/23/523948023.db2.gz OZUBJLNRFOSBDH-FQEVSTJZSA-N 1 0 437.584 4.274 50 0 IIAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)c3cc4ccc5cccnc5c4[nH]3)CC2)c1 ZINC000020575527 524125500 /nfs/dbraw/zinc/12/55/00/524125500.db2.gz XIHYUGYGUNNKIO-UHFFFAOYSA-N 1 0 441.579 4.275 50 0 IIAARO COc1ccccc1C(=O)Nc1ccnn1C1CC[NH+](Cc2cccc(C(C)=O)c2)CC1 ZINC000012757286 524360802 /nfs/dbraw/zinc/36/08/02/524360802.db2.gz DAVLPBGQXFSRLX-UHFFFAOYSA-N 1 0 432.524 4.184 50 0 IIAARO COc1ccccc1C[NH+]1CCC(CN(CC(C)C)C(=O)[C@H]2Cc3ccccc3O2)CC1 ZINC000012593001 524446990 /nfs/dbraw/zinc/44/69/90/524446990.db2.gz WUDJIRMOJYPNGH-AREMUKBSSA-N 1 0 436.596 4.396 50 0 IIAARO Cc1ccc(C[N@@H+]2CCc3nc(SCC(=O)Nc4ccc(C)c(C)c4)[nH]c(=O)c3C2)cc1 ZINC000020467775 524477059 /nfs/dbraw/zinc/47/70/59/524477059.db2.gz HBLWJLGNPFYPCY-UHFFFAOYSA-N 1 0 448.592 4.397 50 0 IIAARO COc1ccc(NC(=O)CCN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000020766747 524480512 /nfs/dbraw/zinc/48/05/12/524480512.db2.gz CBTPZYUNNTUXBN-UHFFFAOYSA-N 1 0 427.548 4.411 50 0 IIAARO Cc1ccc(CNc2nc(NC3CC[NH+](Cc4ccccc4)CC3)nc3c2cnn3C)cc1 ZINC000021929515 524619118 /nfs/dbraw/zinc/61/91/18/524619118.db2.gz BOKHNBPKBAMTIC-UHFFFAOYSA-N 1 0 441.583 4.360 50 0 IIAARO Cc1cccc2cc(CN(CC[NH+](C)C)C(=O)/C=C/c3cccc(F)c3)c(N(C)C)nc12 ZINC000012197757 524973136 /nfs/dbraw/zinc/97/31/36/524973136.db2.gz PWUUPQHSCUTWMI-OUKQBFOZSA-N 1 0 434.559 4.352 50 0 IIAARO Cc1ccccc1CC[NH+]1CCC(CN(C(=O)CCc2cnccn2)C2CCCC2)CC1 ZINC000012579777 525108153 /nfs/dbraw/zinc/10/81/53/525108153.db2.gz VDGVAJBPZKDPBU-UHFFFAOYSA-N 1 0 434.628 4.444 50 0 IIAARO Cc1ccccc1C[NH+]1CCC(CN(C[C@H]2CCCO2)C(=O)c2cn3ccccc3n2)CC1 ZINC000012317891 525136158 /nfs/dbraw/zinc/13/61/58/525136158.db2.gz MDOFWCABBWYFEJ-XMMPIXPASA-N 1 0 446.595 4.176 50 0 IIAARO COc1ccc([C@@H](CNC(=O)Cc2ccc(Br)cc2)[NH+]2CCCCC2)cc1 ZINC000012569059 525182202 /nfs/dbraw/zinc/18/22/02/525182202.db2.gz QTOQDOVYMOJRLJ-OAQYLSRUSA-N 1 0 431.374 4.344 50 0 IIAARO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccc(CNC(=O)c3cccc(NC(=O)[C@H]4CCCO4)c3)cc2)C1 ZINC000252457196 525210211 /nfs/dbraw/zinc/21/02/11/525210211.db2.gz MDKPLYDOFXURCF-UMEGOILYSA-N 1 0 449.595 4.212 50 0 IIAARO COc1ccc([C@H](CNC(=O)[C@@H](C)Oc2ccc(Br)cc2)[NH+]2CCCC2)cc1 ZINC000012930890 525357465 /nfs/dbraw/zinc/35/74/65/525357465.db2.gz GWWIBRFSRCTQIQ-IERDGZPVSA-N 1 0 447.373 4.178 50 0 IIAARO COc1ccc2[nH]c([C@@H]3C[C@H]4CN(Cc5ccccc5OC)C(=O)[C@]45CCC[N@H+]35)c(C)c2c1 ZINC000020996631 525480502 /nfs/dbraw/zinc/48/05/02/525480502.db2.gz ZKRFVZOGWCZQFX-UHORWHLBSA-N 1 0 445.563 4.432 50 0 IIAARO Cc1ccc([C@@H](CN2CCOCC2)[NH2+]CC(=O)Nc2ccccc2Oc2ccccc2)cc1 ZINC000022786852 525760141 /nfs/dbraw/zinc/76/01/41/525760141.db2.gz YZFUPDCJFNBNRO-RUZDIDTESA-N 1 0 445.563 4.389 50 0 IIAARO COc1cccc(C(=O)N(C[C@H]2CCCO2)CC2CC[NH+](C3Cc4ccccc4C3)CC2)c1 ZINC000012386716 525791649 /nfs/dbraw/zinc/79/16/49/525791649.db2.gz QKAVJCCTTRKEGN-HHHXNRCGSA-N 1 0 448.607 4.196 50 0 IIAARO COc1cccc(CN2CCC[C@@H]([NH+]3CCN(c4cccc(Cl)c4)CC3)C2)c1OC ZINC000020453252 525937927 /nfs/dbraw/zinc/93/79/27/525937927.db2.gz FOXYTLHYKXVJER-JOCHJYFZSA-N 1 0 429.992 4.144 50 0 IIAARO CSc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1 ZINC000012754078 525990966 /nfs/dbraw/zinc/99/09/66/525990966.db2.gz NUMBKYSKIRLNLO-NRFANRHFSA-N 1 0 438.641 4.145 50 0 IIAARO COc1cccc(N2C(=O)c3ccccc3/C(=C\NC[C@H](c3ccccc3)[NH+](C)C)C2=O)c1 ZINC000020665315 526142289 /nfs/dbraw/zinc/14/22/89/526142289.db2.gz MKAPJRABARRWGV-IMKZUMICSA-N 1 0 441.531 4.116 50 0 IIAARO COc1cccc(NC(=O)[C@H]2Cc3ccccc3N3CC[N@H+](Cc4ccc(F)cc4)C[C@H]23)c1 ZINC000035870688 526200869 /nfs/dbraw/zinc/20/08/69/526200869.db2.gz HKHRVFDJYYDLOV-AZGAKELHSA-N 1 0 445.538 4.336 50 0 IIAARO O=C(NCc1ccccc1)C1CC[NH+](C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1 ZINC000012787238 526732230 /nfs/dbraw/zinc/73/22/30/526732230.db2.gz ZDFUNDWFMFFKPO-HSZRJFAPSA-N 1 0 441.575 4.184 50 0 IIAARO O=C(CN1CCSc2ccccc21)NCCC[N@H+](CCc1ccccc1)Cc1ccco1 ZINC000021093640 526798687 /nfs/dbraw/zinc/79/86/87/526798687.db2.gz APSQALZDUJSVEL-UHFFFAOYSA-N 1 0 449.620 4.443 50 0 IIAARO O=C(Nc1cccc(C[NH+]2CCCC2)c1)[C@@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015774136 527336265 /nfs/dbraw/zinc/33/62/65/527336265.db2.gz KXQWBFKITDMZOE-VWLOTQADSA-N 1 0 425.532 4.493 50 0 IIAARO O=C(Nc1ccnn1C1CC[NH+](Cc2c[nH]nc2-c2ccccc2)CC1)c1ccccc1 ZINC000012198286 527460663 /nfs/dbraw/zinc/46/06/63/527460663.db2.gz RWPRUFAYUJVWEC-UHFFFAOYSA-N 1 0 426.524 4.363 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1nc(-c2ccc(N3CCCCC3)cc2)no1 ZINC000035457312 527530129 /nfs/dbraw/zinc/53/01/29/527530129.db2.gz MPKNZKZHHXNNNX-UHFFFAOYSA-N 1 0 445.567 4.121 50 0 IIAARO Cn1ncc2c1nc(N1CCC([NH+]3CCCCC3)CC1)nc2Nc1ccc(Cl)cc1 ZINC000021928510 527582144 /nfs/dbraw/zinc/58/21/44/527582144.db2.gz KPELTAHGKOOYHY-UHFFFAOYSA-N 1 0 425.968 4.215 50 0 IIAARO Cc1ccc(CN(CCC(C)C)Cc2nc(C(=O)NCC[NH+]3CCCC3)cs2)s1 ZINC000034670226 555792727 /nfs/dbraw/zinc/79/27/27/555792727.db2.gz WWUXNLVZJRJFNM-UHFFFAOYSA-N 1 0 434.675 4.387 50 0 IIAARO COc1ccccc1C(=O)Nc1ccc(N2CCC[N@H+](Cc3ccc(C)cc3)CC2)nc1 ZINC000034681819 555815346 /nfs/dbraw/zinc/81/53/46/555815346.db2.gz MQPQROWIRBAXJP-UHFFFAOYSA-N 1 0 430.552 4.363 50 0 IIAARO CCCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)CC(C)C ZINC000034814883 555911273 /nfs/dbraw/zinc/91/12/73/555911273.db2.gz HEYVWOYEJFCYLZ-UHFFFAOYSA-N 1 0 425.621 4.107 50 0 IIAARO N=c1n(CC[NH+]2CCCCC2)c2ccccc2n1C[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000008670953 556198318 /nfs/dbraw/zinc/19/83/18/556198318.db2.gz UWYSBMBUXTYGDX-OAQYLSRUSA-N 1 0 433.383 4.449 50 0 IIAARO Cc1nc(-c2ccc(Cl)cc2)nc2sc(C(=O)N3CCCC3)c(OCC[NH+](C)C)c21 ZINC000013691689 556281043 /nfs/dbraw/zinc/28/10/43/556281043.db2.gz PYPSNDOXFDSBBV-UHFFFAOYSA-N 1 0 444.988 4.497 50 0 IIAARO COc1ccc(CCC2CC[NH+]([C@H]3CC(=O)N(Cc4ccc(Cl)cc4)C3=O)CC2)cc1 ZINC000009933901 556317178 /nfs/dbraw/zinc/31/71/78/556317178.db2.gz AFXBKLWMMCKJQP-QHCPKHFHSA-N 1 0 440.971 4.321 50 0 IIAARO CCOc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1 ZINC000011662097 556343597 /nfs/dbraw/zinc/34/35/97/556343597.db2.gz PQXDSGJHECNVIX-HXUWFJFHSA-N 1 0 440.584 4.411 50 0 IIAARO CN(CC1CC[NH+](CCc2cccc(C(F)(F)F)c2)CC1)C(=O)CCc1ccccn1 ZINC000011665305 556345648 /nfs/dbraw/zinc/34/56/48/556345648.db2.gz VCYMNQSQPOLVKA-UHFFFAOYSA-N 1 0 433.518 4.446 50 0 IIAARO CCN1CCC([NH+]2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)CC1 ZINC000011812794 556356420 /nfs/dbraw/zinc/35/64/20/556356420.db2.gz FXXFZNSMCALZJW-UHFFFAOYSA-N 1 0 434.024 4.340 50 0 IIAARO Cc1cccn2c(C[N@H+](C)CCC3CCOCC3)c(C(=O)N(C)CCc3ccccc3)nc12 ZINC000011818251 556360405 /nfs/dbraw/zinc/36/04/05/556360405.db2.gz XAORUARHHNZDPT-UHFFFAOYSA-N 1 0 448.611 4.206 50 0 IIAARO CCOc1ccccc1C[N@@H+]1CCC[C@@H](CCC(=O)NCc2ccc(OC)cc2OC)C1 ZINC000011818482 556360479 /nfs/dbraw/zinc/36/04/79/556360479.db2.gz KDMOYRSXZCEQJB-FQEVSTJZSA-N 1 0 440.584 4.411 50 0 IIAARO O=C(CC[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2F)C1)N1CCN(Cc2ccccc2)CC1 ZINC000011842892 556366315 /nfs/dbraw/zinc/36/63/15/556366315.db2.gz WOJDXEMQGPMJRD-QFIPXVFZSA-N 1 0 441.566 4.301 50 0 IIAARO COc1cc(C(=O)N[C@@H](C)c2nccs2)ccc1OC1CC[NH+](C2CCCC2)CC1 ZINC000011843324 556366722 /nfs/dbraw/zinc/36/67/22/556366722.db2.gz XAIUKJPEOYPXHD-INIZCTEOSA-N 1 0 429.586 4.429 50 0 IIAARO O=C(CCC(F)(F)F)N(C[C@@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000011843714 556366769 /nfs/dbraw/zinc/36/67/69/556366769.db2.gz DJIDWRYJZJJHGK-QFIPXVFZSA-N 1 0 438.534 4.216 50 0 IIAARO CC(=O)N1CCC[N@H+](Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1 ZINC000011844232 556367200 /nfs/dbraw/zinc/36/72/00/556367200.db2.gz PVAYTXAOLYPAPR-UHFFFAOYSA-N 1 0 428.536 4.399 50 0 IIAARO Cc1noc(C)c1CC(=O)N(Cc1cccnc1)CC1CC[NH+](Cc2ccccc2C)CC1 ZINC000011873743 556369828 /nfs/dbraw/zinc/36/98/28/556369828.db2.gz KDIRTTQMRQKYDH-UHFFFAOYSA-N 1 0 446.595 4.478 50 0 IIAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(C)o2)CCO3)C1 ZINC000011911160 556375274 /nfs/dbraw/zinc/37/52/74/556375274.db2.gz LDXQQYKCLFPFHV-JOCHJYFZSA-N 1 0 439.600 4.063 50 0 IIAARO COc1ccccc1[C@H](C)[NH2+]CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000014169656 556380859 /nfs/dbraw/zinc/38/08/59/556380859.db2.gz ZWUXYZYQFUKUDD-KRWDZBQOSA-N 1 0 438.549 4.412 50 0 IIAARO CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CC[N@@H+](Cc1cc3ccccc3s1)CC2 ZINC000011974943 556383251 /nfs/dbraw/zinc/38/32/51/556383251.db2.gz ZXBNHZAWOPHENP-QFIPXVFZSA-N 1 0 449.580 4.271 50 0 IIAARO COc1ccc(F)c(C[N@@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 ZINC000011998534 556384832 /nfs/dbraw/zinc/38/48/32/556384832.db2.gz LONLIGMKIJHSPP-SFHVURJKSA-N 1 0 444.547 4.160 50 0 IIAARO Cc1cc(C)c(C(=O)N(C[C@H]2CCCO2)CC2CC[NH+](C3Cc4ccccc4C3)CC2)o1 ZINC000012026372 556387825 /nfs/dbraw/zinc/38/78/25/556387825.db2.gz DFWLBCJPMBIWPI-RUZDIDTESA-N 1 0 436.596 4.397 50 0 IIAARO COc1cccc(CC(=O)NC[C@@H]2CCC3(CC[NH+](CCCc4ccccc4)CC3)O2)c1 ZINC000012052699 556392775 /nfs/dbraw/zinc/39/27/75/556392775.db2.gz BRBHIXFPTJWYTH-VWLOTQADSA-N 1 0 436.596 4.000 50 0 IIAARO C[NH+](C)[C@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(C(C)(C)C)cc1 ZINC000032623532 556410730 /nfs/dbraw/zinc/41/07/30/556410730.db2.gz KCEUGTJNSBRYKI-OAQYLSRUSA-N 1 0 449.551 4.443 50 0 IIAARO COc1cccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccc4ccccc4c2)C(=O)N3C)c1 ZINC000014533876 556422215 /nfs/dbraw/zinc/42/22/15/556422215.db2.gz HKINBCCBYQGKIS-UHFFFAOYSA-N 1 0 443.547 4.277 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)Cc3csc4nc(-c5ccccc5)cn34)cc2)CC1 ZINC000032843380 556428366 /nfs/dbraw/zinc/42/83/66/556428366.db2.gz YGLQCCCSQWXESO-UHFFFAOYSA-N 1 0 445.592 4.386 50 0 IIAARO Cc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)C[N@H+](CC(C)C)C2)cc1 ZINC000014753166 556444073 /nfs/dbraw/zinc/44/40/73/556444073.db2.gz UKEYITRDYXWYJM-LOSJGSFVSA-N 1 0 447.623 4.333 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc(OC[C@H]3CCCO3)cc2)[NH+]2CCCCC2)cc1 ZINC000013102366 556460986 /nfs/dbraw/zinc/46/09/86/556460986.db2.gz VCILNCSXWNKIIX-RPBOFIJWSA-N 1 0 438.568 4.210 50 0 IIAARO C[C@@H]([NH2+]C[C@H](c1c[nH]c2ccccc21)c1ccccc1)C(=O)NC(=O)NCc1ccccc1 ZINC000028799995 556461078 /nfs/dbraw/zinc/46/10/78/556461078.db2.gz DVJNRWIRUKXULL-XXBNENTESA-N 1 0 440.547 4.304 50 0 IIAARO CCCCn1c(-c2ccc(Cl)cc2)nn(CCC(=O)N[C@@H](C)CC[NH+](C)C)c1=S ZINC000072281867 556463185 /nfs/dbraw/zinc/46/31/85/556463185.db2.gz OOYZRJDCGLNBQE-INIZCTEOSA-N 1 0 438.041 4.381 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc(OCc3cscn3)cc2)[NH+]2CCCC2)cc1 ZINC000013114262 556466510 /nfs/dbraw/zinc/46/65/10/556466510.db2.gz UDCKYTRPVOCKDD-HSZRJFAPSA-N 1 0 437.565 4.298 50 0 IIAARO COc1cccc(-c2cc(CC3(O)CC[NH+](Cc4cccc5cccnc54)CC3)on2)c1 ZINC000014978685 556469982 /nfs/dbraw/zinc/46/99/82/556469982.db2.gz GKJMKWUIBFLZBR-UHFFFAOYSA-N 1 0 429.520 4.468 50 0 IIAARO C[N@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)[C@H]1CCc2ccccc21 ZINC000029486136 556476542 /nfs/dbraw/zinc/47/65/42/556476542.db2.gz KWYUWOWEJRMKGS-QFIPXVFZSA-N 1 0 443.503 4.225 50 0 IIAARO Cc1cccc(C[NH+]2CCN(c3cccc4c3C(=O)N([C@H](C)c3nccs3)C4=O)CC2)c1 ZINC000015067902 556493826 /nfs/dbraw/zinc/49/38/26/556493826.db2.gz UIMCTCVJXMENCL-GOSISDBHSA-N 1 0 446.576 4.131 50 0 IIAARO O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000013165106 556498007 /nfs/dbraw/zinc/49/80/07/556498007.db2.gz LYLODNUPNYXSCH-UHFFFAOYSA-N 1 0 444.510 4.306 50 0 IIAARO Cc1ccc(-c2cc(C(=O)N3CCC[C@@H]([NH+]4CCN(c5ccccc5C)CC4)C3)[nH]n2)s1 ZINC000032523839 556540447 /nfs/dbraw/zinc/54/04/47/556540447.db2.gz HWLPPWOUELTCOS-HXUWFJFHSA-N 1 0 449.624 4.182 50 0 IIAARO Cc1ccn2c(c1)nc(C(=O)N1CCCCCC1)c2C[NH2+]C[C@H]1OCCc2ccccc21 ZINC000020149496 556576704 /nfs/dbraw/zinc/57/67/04/556576704.db2.gz OZNRBUQKSDONLU-HSZRJFAPSA-N 1 0 432.568 4.063 50 0 IIAARO CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)NC[C@@H](c1cccs1)[NH+]1CCC(C)CC1 ZINC000032983103 556601454 /nfs/dbraw/zinc/60/14/54/556601454.db2.gz QPPOJLPOHJSDFK-RBBKRZOGSA-N 1 0 442.629 4.484 50 0 IIAARO COc1cc(C(=O)NC[C@H](c2ccccc2)[NH+](C)C)cc(OC)c1OCc1ccccc1 ZINC000016599858 556616836 /nfs/dbraw/zinc/61/68/36/556616836.db2.gz XVDJFGLGBIBPJL-JOCHJYFZSA-N 1 0 434.536 4.316 50 0 IIAARO CCOC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccco2)c1 ZINC000016687795 556625689 /nfs/dbraw/zinc/62/56/89/556625689.db2.gz WFYIUCPTHWDCES-UHFFFAOYSA-N 1 0 433.508 4.031 50 0 IIAARO CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000016752099 556637812 /nfs/dbraw/zinc/63/78/12/556637812.db2.gz WTFBWQLGLXMUCP-QHCPKHFHSA-N 1 0 434.536 4.387 50 0 IIAARO CC[NH+](CC)CCOc1cc(NC(=O)C2(c3ccccc3)CCOCC2)ccc1OC ZINC000060304823 556657115 /nfs/dbraw/zinc/65/71/15/556657115.db2.gz PKENKYRUQDAEER-UHFFFAOYSA-N 1 0 426.557 4.103 50 0 IIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cccc(NC(=O)c2nnc(C3CC3)s2)c1 ZINC000033023036 556691114 /nfs/dbraw/zinc/69/11/14/556691114.db2.gz CTFKSLYPINLIIG-LJQANCHMSA-N 1 0 441.601 4.052 50 0 IIAARO COc1ccc(C(=O)[C@H]2CCC[N@@H+](C3CCN(CCc4ccccc4)CC3)C2)c(OC)c1 ZINC000019229319 556718036 /nfs/dbraw/zinc/71/80/36/556718036.db2.gz QORUNDRZDQDJBS-QFIPXVFZSA-N 1 0 436.596 4.306 50 0 IIAARO O=C(CCc1nc2ccccc2s1)N1CCC[C@H]([NH+]2CCN(c3ccccc3)CC2)C1 ZINC000055119415 556735362 /nfs/dbraw/zinc/73/53/62/556735362.db2.gz YGVKLWKHZQWFHX-NRFANRHFSA-N 1 0 434.609 4.042 50 0 IIAARO CCN(CC(=O)NCCc1ccc(OC(F)F)cc1)[C@H]1CC[N@@H+]([C@@H](C)c2ccccc2)C1 ZINC000058078261 556756691 /nfs/dbraw/zinc/75/66/91/556756691.db2.gz GRNQZDWHNFCKSF-UGKGYDQZSA-N 1 0 445.554 4.104 50 0 IIAARO C[C@H]1CCC[N@H+](CCCCNC(=O)NCc2ccc(C(=O)N3CCCC[C@@H]3C)cc2)C1 ZINC000058175429 556769366 /nfs/dbraw/zinc/76/93/66/556769366.db2.gz QYCFUCZZNWMFKY-SFTDATJTSA-N 1 0 428.621 4.013 50 0 IIAARO CCCN(C(=O)c1cccc(C[NH+]2CCCC2)c1)C1CCN(C(=O)c2ccccc2)CC1 ZINC000058328842 556781300 /nfs/dbraw/zinc/78/13/00/556781300.db2.gz GLJSCRFLMOMKGK-UHFFFAOYSA-N 1 0 433.596 4.439 50 0 IIAARO Cc1ccc([C@@H](CNC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)[NH+](C)C)cc1 ZINC000060156004 556806944 /nfs/dbraw/zinc/80/69/44/556806944.db2.gz JLUVLYPUSBXQCS-JWQCQUIFSA-N 1 0 429.564 4.275 50 0 IIAARO CCn1c2ccccc2nc(-c2ccc(C(=O)N3CC[NH+](C4CCCCC4)CC3)cc2)c1=O ZINC000033171712 556882601 /nfs/dbraw/zinc/88/26/01/556882601.db2.gz UDSFCABOXYUJQF-UHFFFAOYSA-N 1 0 444.579 4.174 50 0 IIAARO O[C@@H](COc1ccc2ccccc2c1)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000019875165 556936036 /nfs/dbraw/zinc/93/60/36/556936036.db2.gz YEEHVHSWTMOETI-JOCHJYFZSA-N 1 0 430.470 4.421 50 0 IIAARO COc1cc(/C=C/C[N@@H+]2CCC[C@H](N3CCN(c4cccc(Cl)c4)CC3)C2)ccc1O ZINC000020149579 556990888 /nfs/dbraw/zinc/99/08/88/556990888.db2.gz YJMMIKOUOSGIHT-OJZQOFKYSA-N 1 0 442.003 4.354 50 0 IIAARO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@H+](C)CCc2cnn(C)c2)cc1F ZINC000020203465 556998051 /nfs/dbraw/zinc/99/80/51/556998051.db2.gz HTYSBQPFIDGHTM-UHFFFAOYSA-N 1 0 433.531 4.403 50 0 IIAARO CC1(C)CC(NC(=O)COc2ccc(Br)cc2Br)CC(C)(C)[NH2+]1 ZINC000010813953 557029904 /nfs/dbraw/zinc/02/99/04/557029904.db2.gz ONTPXJPNPDPEKL-UHFFFAOYSA-N 1 0 448.199 4.016 50 0 IIAARO COC(=O)c1ccc(CN(C)C(=O)NC[C@H](c2cccs2)[NH+]2CCC(C)CC2)cc1 ZINC000048149683 557045617 /nfs/dbraw/zinc/04/56/17/557045617.db2.gz XUWSBWFNUCPUAH-HXUWFJFHSA-N 1 0 429.586 4.149 50 0 IIAARO FC(F)(F)COCCC[NH+]1CCN(c2nc(-c3cccs3)nc3ccccc32)CC1 ZINC000048309666 557059956 /nfs/dbraw/zinc/05/99/56/557059956.db2.gz WMLBRBPYODXPEC-UHFFFAOYSA-N 1 0 436.503 4.449 50 0 IIAARO CC[C@@H](C)[C@H](NC(=O)C1CCC(C)CC1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000004778581 557112701 /nfs/dbraw/zinc/11/27/01/557112701.db2.gz SNJNEGRMALSFKO-DXTSEPBQSA-N 1 0 427.633 4.124 50 0 IIAARO CCCC[N@H+](CC)CCCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C ZINC000004789026 557119851 /nfs/dbraw/zinc/11/98/51/557119851.db2.gz YZUIWYODBFVNFX-UHFFFAOYSA-N 1 0 438.616 4.391 50 0 IIAARO Cc1cc(=O)oc2cc(OCc3ccc(C(=O)NC4CC[NH+](C(C)C)CC4)cc3)ccc12 ZINC000017819626 557124214 /nfs/dbraw/zinc/12/42/14/557124214.db2.gz LTCLXBTZDSBYAF-UHFFFAOYSA-N 1 0 434.536 4.283 50 0 IIAARO CC[NH+]1CCN(CCCN(Cc2ccco2)C(=S)Nc2ccc(Cl)c(C)c2)CC1 ZINC000101214569 557265640 /nfs/dbraw/zinc/26/56/40/557265640.db2.gz KPDMFZRLKDIHQL-UHFFFAOYSA-N 1 0 435.037 4.468 50 0 IIAARO COc1ccc([C@H](CNC(=O)CSc2ccc(NC(C)=O)cc2)[NH+]2CCCCC2)cc1 ZINC000027667183 557270878 /nfs/dbraw/zinc/27/08/78/557270878.db2.gz OKNYZJOOALDLQS-QHCPKHFHSA-N 1 0 441.597 4.089 50 0 IIAARO C[C@@H](Oc1ccccc1)C(=O)N1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000023331767 557343732 /nfs/dbraw/zinc/34/37/32/557343732.db2.gz MZFJQHOTYQUOCL-OAQYLSRUSA-N 1 0 426.560 4.486 50 0 IIAARO C[C@H](Oc1ccccc1)C(=O)N1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000023331769 557343825 /nfs/dbraw/zinc/34/38/25/557343825.db2.gz MZFJQHOTYQUOCL-NRFANRHFSA-N 1 0 426.560 4.486 50 0 IIAARO COc1ccc2c(ccn2CCC(=O)N2CCCC3=C[C@H]4C[C@H](C[N@@H+]5CCCC[C@H]45)[C@@H]32)c1 ZINC000257198756 557395363 /nfs/dbraw/zinc/39/53/63/557395363.db2.gz HYOQKVKXBAYWJG-CXTNQITHSA-N 1 0 433.596 4.462 50 0 biogenic IIAARO CCCC[N@H+](CC)CCCNC(=O)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1 ZINC000004911815 557404357 /nfs/dbraw/zinc/40/43/57/557404357.db2.gz TZZOALFOPKHKOT-UHFFFAOYSA-N 1 0 425.602 4.492 50 0 IIAARO CCC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000105002844 557470334 /nfs/dbraw/zinc/47/03/34/557470334.db2.gz OPZKSNAVAZBEPP-NFBKMPQASA-N 1 0 444.641 4.434 50 0 IIAARO C[NH+]1CCN(Cc2ccc(NCc3ccc(-c4cccnc4)o3)cc2Br)CC1 ZINC000225593919 557748913 /nfs/dbraw/zinc/74/89/13/557748913.db2.gz CVZDQDPOTCHTNO-UHFFFAOYSA-N 1 0 441.373 4.464 50 0 IIAARO Cn1c(CC[NH+]2CCCCC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 ZINC000006166955 562946438 /nfs/dbraw/zinc/94/64/38/562946438.db2.gz AQACZAUXIFHGHB-UHFFFAOYSA-N 1 0 426.948 4.273 50 0 IIAARO CCCC[N@H+](CC)CCCNC(=O)Nc1sc2nc3n(c(=O)c2c1C)CC[C@@H](C)CC3 ZINC000008605191 562956637 /nfs/dbraw/zinc/95/66/37/562956637.db2.gz IWLYMSSTSHQCAK-INIZCTEOSA-N 1 0 447.649 4.372 50 0 IIAARO CCCC[N@H+](CC)CCCNC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12 ZINC000009433739 562971010 /nfs/dbraw/zinc/97/10/10/562971010.db2.gz HPFRIFSWFSFWPI-UHFFFAOYSA-N 1 0 435.568 4.241 50 0 IIAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000009672365 562975176 /nfs/dbraw/zinc/97/51/76/562975176.db2.gz SATQLSUKPXHNGX-UHFFFAOYSA-N 1 0 449.576 4.013 50 0 IIAARO CC(C)OC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104983014 568623880 /nfs/dbraw/zinc/62/38/80/568623880.db2.gz CXXQPONNTZEJHG-FGZHOGPDSA-N 1 0 434.939 4.260 50 0 IIAARO O[C@H](COCc1ccccc1)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104983501 568623902 /nfs/dbraw/zinc/62/39/02/568623902.db2.gz FNVKEINNWILHID-IZZNHLLZSA-N 1 0 448.538 4.399 50 0 IIAARO Cc1cccc(C(=O)NCCCC[NH+]2C[C@H](C)C[C@@H](C)C2)c1I ZINC000048332816 568625660 /nfs/dbraw/zinc/62/56/60/568625660.db2.gz KXYYQUGKBSOWHN-HUUCEWRRSA-N 1 0 428.358 4.088 50 0 IIAARO O=C(CCCN1c2ccccc2Oc2ncccc2C1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000015680043 568805821 /nfs/dbraw/zinc/80/58/21/568805821.db2.gz FZRDIVRGOOWALO-UHFFFAOYSA-N 1 0 448.567 4.091 50 0 IIAARO COc1cc(NC(=O)N2CCC[C@@H](C[N@@H+]3CCc4ccccc4C3)C2)cc(OC)c1OC ZINC000015679535 568806063 /nfs/dbraw/zinc/80/60/63/568806063.db2.gz BIKDOUBJCKSDMG-SFHVURJKSA-N 1 0 439.556 4.015 50 0 IIAARO CCOC(=O)c1c(C)[nH]c(CCC(=O)NCC2CC[NH+](Cc3ccc(C)cc3)CC2)c1C ZINC000085698055 568834655 /nfs/dbraw/zinc/83/46/55/568834655.db2.gz NCSFAVUAIFKTEL-UHFFFAOYSA-N 1 0 439.600 4.078 50 0 IIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000015868567 568851923 /nfs/dbraw/zinc/85/19/23/568851923.db2.gz DAMBHQPQEUJWIB-QFIPXVFZSA-N 1 0 438.616 4.181 50 0 IIAARO CC[NH+](CC)Cc1ccc(CNC(=O)c2ccc3c(c2)nc2n(c3=O)CCCCCC2)cc1 ZINC000016110073 568870772 /nfs/dbraw/zinc/87/07/72/568870772.db2.gz CBVYMVWXZAKFJV-UHFFFAOYSA-N 1 0 446.595 4.285 50 0 IIAARO O=S(=O)([N-]c1ccccc1-c1cn2c(n1)CCCC2)c1ccccc1Br ZINC000575621062 568883033 /nfs/dbraw/zinc/88/30/33/568883033.db2.gz UYSKUSYRLKDGJJ-UHFFFAOYSA-N 1 0 432.343 4.450 50 0 IIAARO COc1ccc(NC(=O)[C@@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2Cl)cc1 ZINC000064198141 568893475 /nfs/dbraw/zinc/89/34/75/568893475.db2.gz VRKKVUUNLQWSCP-UXSWERMXSA-N 1 0 441.959 4.467 50 0 IIAARO C[NH+](C)[C@H](Cn1cnc2c3c(sc2c1=O)SCC(=O)N3)c1ccc(C(C)(C)C)cc1 ZINC000035671331 568897197 /nfs/dbraw/zinc/89/71/97/568897197.db2.gz YXPMPOQRNVXUHY-OAHLLOKOSA-N 1 0 442.610 4.103 50 0 IIAARO C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1nc(CN2CCCCCC2)cs1 ZINC000013004605 568898895 /nfs/dbraw/zinc/89/88/95/568898895.db2.gz GXBJQWARNDXAMD-NXTQRVMMSA-N 1 0 444.645 4.179 50 0 IIAARO CC(C)OC[C@@H](O)CN(Cc1ccccc1Cl)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146407 568962858 /nfs/dbraw/zinc/96/28/58/568962858.db2.gz RNKZCSCBXFLBRV-SFTDATJTSA-N 1 0 434.939 4.260 50 0 IIAARO CC(C)CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@@H](C)O ZINC000169680258 568990711 /nfs/dbraw/zinc/99/07/11/568990711.db2.gz ZZBAMBKDMQAPGE-XMSQKQJNSA-N 1 0 448.604 4.121 50 0 IIAARO Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@H+](CC(C)C)C[C@@H](C)O)c(C)c1 ZINC000036310106 568996465 /nfs/dbraw/zinc/99/64/65/568996465.db2.gz XSSXMLUOXYPENQ-IFMALSPDSA-N 1 0 444.641 4.209 50 0 IIAARO COc1cccc(Cn2ncc3ccc(C(=O)NCC[C@@H](C)[NH+]4CCCCCC4)cc32)c1 ZINC000064955798 568998759 /nfs/dbraw/zinc/99/87/59/568998759.db2.gz NJIAWFYFXSFOGC-HXUWFJFHSA-N 1 0 434.584 4.478 50 0 IIAARO CC[NH+]1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@H]2c2ccccc2Cl)CC1 ZINC000036343857 569079788 /nfs/dbraw/zinc/07/97/88/569079788.db2.gz YMMGSBMKFRHYOC-DEOSSOPVSA-N 1 0 439.003 4.272 50 0 IIAARO Cc1c2cccc(C)c2oc1-c1noc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000065010070 569088183 /nfs/dbraw/zinc/08/81/83/569088183.db2.gz SGLMOFZNIAPKNB-UHFFFAOYSA-N 1 0 430.508 4.494 50 0 IIAARO COCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)Cc1ccc2c(c1)CCC(C)(C)O2 ZINC000524732261 569126745 /nfs/dbraw/zinc/12/67/45/569126745.db2.gz ZOXWPOOUUNJTDH-XZOQPEGZSA-N 1 0 428.617 4.072 50 0 biogenic IIAARO CC[N@H+](C)[C@H](C(=O)NCc1cccc(-c2nc(-c3ccncc3)no2)c1)c1ccccc1 ZINC000170610179 569145079 /nfs/dbraw/zinc/14/50/79/569145079.db2.gz NYIJNUAIJUBLTQ-QFIPXVFZSA-N 1 0 427.508 4.108 50 0 IIAARO [NH2+]=C1NC(SCC(=O)Nc2cc(Cl)ccc2Cl)=N[C@H](c2c[nH]c3ccccc32)N1 ZINC000013579259 569156205 /nfs/dbraw/zinc/15/62/05/569156205.db2.gz YFCXVBZPZOFTHR-QGZVFWFLSA-N 1 0 447.351 4.119 50 0 IIAARO Cc1ccc2c(C[NH+]3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1C ZINC000014328547 569158640 /nfs/dbraw/zinc/15/86/40/569158640.db2.gz RDFCRXYIRGYKPA-UHFFFAOYSA-N 1 0 433.504 4.276 50 0 IIAARO CCCOc1ccc(-c2nc(C[NH+]3CCC(C(=O)NCc4ccccn4)CC3)c(C)o2)cc1 ZINC000009229020 569176041 /nfs/dbraw/zinc/17/60/41/569176041.db2.gz DEUYRXIQLHMRMN-UHFFFAOYSA-N 1 0 448.567 4.362 50 0 IIAARO COCCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)CCc1cn(C)c2ccccc12 ZINC000524731584 569188616 /nfs/dbraw/zinc/18/86/16/569188616.db2.gz CQSPXAILAFPDFO-LADGPHEKSA-N 1 0 425.617 4.241 50 0 biogenic IIAARO COCCN(C[C@H]1C[N@H+](Cc2ccccc2F)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000037523704 569198746 /nfs/dbraw/zinc/19/87/46/569198746.db2.gz GTPXADIQRVKYFE-FYYLOGMGSA-N 1 0 430.539 4.311 50 0 IIAARO Cc1ccc(CN(C(=O)c2ccccc2)c2ccc(CC(=O)NCC[NH+](C)C)cc2)cc1 ZINC000037556442 569200608 /nfs/dbraw/zinc/20/06/08/569200608.db2.gz TUWKGCDPKBJFLS-UHFFFAOYSA-N 1 0 429.564 4.062 50 0 IIAARO O=C(CCC1CCCC1)N1CCC2(CC1)C[C@@H]([NH+]1CCN(c3ccccc3)CC1)CCO2 ZINC000581819675 569211411 /nfs/dbraw/zinc/21/14/11/569211411.db2.gz AVDDFIBXRHADGI-VWLOTQADSA-N 1 0 439.644 4.319 50 0 IIAARO O=C(NCc1cccs1)[C@H]1CC12CC[NH+](Cc1ccc(Oc3ncccn3)cc1)CC2 ZINC000015067286 569256825 /nfs/dbraw/zinc/25/68/25/569256825.db2.gz VWMDWSODWPCWMF-OAQYLSRUSA-N 1 0 434.565 4.249 50 0 IIAARO Cc1cc(F)ccc1N1CCC([N@@H+]2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)CC1 ZINC000019219982 569316495 /nfs/dbraw/zinc/31/64/95/569316495.db2.gz LTOWNUVFTTWBPT-AREMUKBSSA-N 1 0 436.619 4.390 50 0 IIAARO Cc1cc(F)ccc1N1CCC([N@@H+]2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)CC1 ZINC000019219988 569316609 /nfs/dbraw/zinc/31/66/09/569316609.db2.gz LTOWNUVFTTWBPT-SANMLTNESA-N 1 0 436.619 4.390 50 0 IIAARO CC[NH+](CC)CCN(C(=O)C[C@@H]1OCCc2ccccc21)c1ccc(Br)cn1 ZINC000328600152 569318144 /nfs/dbraw/zinc/31/81/44/569318144.db2.gz WCBRJMAQKMMJRJ-FQEVSTJZSA-N 1 0 446.389 4.223 50 0 IIAARO CCCC[N@H+](CC(=O)N1CCC(C(=O)N2CCCCC2)CC1)[C@H](CC)c1ccccc1 ZINC000078813366 569319154 /nfs/dbraw/zinc/31/91/54/569319154.db2.gz AXXLKWGTASCSSH-XMMPIXPASA-N 1 0 427.633 4.491 50 0 IIAARO CN(C)c1nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc(C(F)(F)F)n1 ZINC000020405592 569363805 /nfs/dbraw/zinc/36/38/05/569363805.db2.gz MCJLSEAFHUEQLF-UHFFFAOYSA-N 1 0 441.501 4.473 50 0 IIAARO CCn1cc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCC[NH+](CC)CC)c2ccccc21 ZINC000020438959 569365513 /nfs/dbraw/zinc/36/55/13/569365513.db2.gz LPRCJLPVRRTNAO-MOHJPFBDSA-N 1 0 446.595 4.199 50 0 IIAARO C[C@H]([NH2+]CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1ccc(-c2ccccc2)cc1 ZINC000096316529 569392786 /nfs/dbraw/zinc/39/27/86/569392786.db2.gz DYUXDNCVYRXHQB-NBGIEHNGSA-N 1 0 448.588 4.225 50 0 IIAARO CCCCC(=O)Nc1ccc2c(c1)nc(CC[NH+]1CCN(c3ccc(F)cc3)CC1)n2C ZINC000057264433 569430042 /nfs/dbraw/zinc/43/00/42/569430042.db2.gz ALZKVYPUOXSLBQ-UHFFFAOYSA-N 1 0 437.563 4.206 50 0 IIAARO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NN2CCN(C)CC2)cc1 ZINC000002974802 569433552 /nfs/dbraw/zinc/43/35/52/569433552.db2.gz ZETFBVMEHAYDRH-UHFFFAOYSA-N 1 0 428.540 4.061 50 0 IIAARO COc1ccc(CCC(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)cc1Br ZINC000030511551 569443088 /nfs/dbraw/zinc/44/30/88/569443088.db2.gz JNQIBTFNTSYUDI-KRWDZBQOSA-N 1 0 437.403 4.405 50 0 IIAARO Cc1c(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)cnn1-c1ccc(OC(F)(F)F)cc1 ZINC000504253707 569443844 /nfs/dbraw/zinc/44/38/44/569443844.db2.gz DQZGUVLFYWXYJF-JXFKEZNVSA-N 1 0 436.478 4.074 50 0 IIAARO Cc1noc(C)c1COc1ccc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)cc1 ZINC000008390763 569462760 /nfs/dbraw/zinc/46/27/60/569462760.db2.gz IUUFMAQZAIZCHG-NRFANRHFSA-N 1 0 425.554 4.499 50 0 IIAARO CCN(Cc1ccc2c(c1)OCO2)C(=O)C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000008727692 569472378 /nfs/dbraw/zinc/47/23/78/569472378.db2.gz XAXMQRQCOXLEMQ-SFHVURJKSA-N 1 0 437.565 4.253 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1 ZINC000008813515 569476626 /nfs/dbraw/zinc/47/66/26/569476626.db2.gz BXRVBRFAIWPEOU-UHFFFAOYSA-N 1 0 440.993 4.149 50 0 IIAARO CCOC(=O)c1ccc(NC(=S)N2CCCC3=C[C@H]4C[C@H](C[N@@H+]5CCCC[C@H]45)[C@@H]32)cc1 ZINC000008918595 569486326 /nfs/dbraw/zinc/48/63/26/569486326.db2.gz FXFWLFLEWLWTAF-KKSHJYNMSA-N 1 0 439.625 4.455 50 0 biogenic IIAARO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccc(CNC(=O)c3cccc(NC(=O)[C@@H]4CCCO4)c3)cc2)C1 ZINC000040121410 569489570 /nfs/dbraw/zinc/48/95/70/569489570.db2.gz MDKPLYDOFXURCF-FHAGJXEFSA-N 1 0 449.595 4.212 50 0 IIAARO NC(=O)C1CC[NH+](Cc2cccc(NC(=O)Cc3coc4ccc5ccccc5c34)c2)CC1 ZINC000040134773 569490548 /nfs/dbraw/zinc/49/05/48/569490548.db2.gz XABPAPKIQUAHEK-UHFFFAOYSA-N 1 0 441.531 4.465 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 ZINC000009211683 569511836 /nfs/dbraw/zinc/51/18/36/569511836.db2.gz TXUNKVSJUHFTEW-UHFFFAOYSA-N 1 0 443.526 4.197 50 0 IIAARO CCOC(=O)c1ccccc1NC(=O)c1cc2cc3c4c(c2oc1=[NH2+])CCCN4CCC3 ZINC000009495433 569541123 /nfs/dbraw/zinc/54/11/23/569541123.db2.gz UFJRKTUGBSTGRJ-UHFFFAOYSA-N 1 0 431.492 4.040 50 0 IIAARO CC1(C)CC(NC(=O)COc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)CC(C)(C)[NH2+]1 ZINC000009510409 569542732 /nfs/dbraw/zinc/54/27/32/569542732.db2.gz KOUYAAUPNYIZNL-UHFFFAOYSA-N 1 0 446.975 4.129 50 0 IIAARO Cc1nn(-c2ccc(C)cc2)c2nc(C)cc(C(=O)NCC[N@@H+]3CCc4ccccc4C3)c12 ZINC000009610445 569552502 /nfs/dbraw/zinc/55/25/02/569552502.db2.gz REOGZMAXNLUYFA-UHFFFAOYSA-N 1 0 439.563 4.134 50 0 IIAARO CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000009639833 569555284 /nfs/dbraw/zinc/55/52/84/569555284.db2.gz LHTIZBMEYUDTSQ-UHFFFAOYSA-N 1 0 446.569 4.354 50 0 IIAARO COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)c3cccc(SC)c3)nc21 ZINC000009707984 569561762 /nfs/dbraw/zinc/56/17/62/569561762.db2.gz STVKCSDCJAXNDB-UHFFFAOYSA-N 1 0 431.583 4.244 50 0 IIAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000009711977 569562125 /nfs/dbraw/zinc/56/21/25/569562125.db2.gz LVINOGUKOOMJSR-JOCHJYFZSA-N 1 0 427.508 4.094 50 0 IIAARO O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)Nc1ccc(C[NH+]2CCCC2)cc1 ZINC000009995248 569576992 /nfs/dbraw/zinc/57/69/92/569576992.db2.gz OVRWLAPYVPRHHI-UHFFFAOYSA-N 1 0 433.581 4.471 50 0 IIAARO Cc1cc(C[NH+]2CCC(CNS(=O)(=O)Cc3ccc(C(F)(F)F)cc3)CC2)c(C)o1 ZINC000077200883 569586568 /nfs/dbraw/zinc/58/65/68/569586568.db2.gz UPKSKNDOCLZSKY-UHFFFAOYSA-N 1 0 444.519 4.247 50 0 IIAARO CC(C)NC(=O)N1CCC[C@@H](c2cccc(C(=O)N3CC[NH+](C4CCCCC4)CC3)c2)C1 ZINC000033264333 569587443 /nfs/dbraw/zinc/58/74/43/569587443.db2.gz QVWLTOSPCAWXPA-HSZRJFAPSA-N 1 0 440.632 4.075 50 0 IIAARO CSc1ccc(C[NH+]2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1 ZINC000000819298 132231015 /nfs/dbraw/zinc/23/10/15/132231015.db2.gz WUQUPLHOMMJMMS-UHFFFAOYSA-N 1 0 427.589 4.108 50 0 IIAARO CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CC[NH+](C)CC3)c2c1C ZINC000003296889 132263329 /nfs/dbraw/zinc/26/33/29/132263329.db2.gz OPIHZTBFPCAOJN-UHFFFAOYSA-N 1 0 442.610 4.221 50 0 IIAARO CCC(CC)[NH+]1CCN(c2ccc3nc(C(=O)N[C@@H]4CCc5ccccc54)ccc3n2)CC1 ZINC000009224657 132309749 /nfs/dbraw/zinc/30/97/49/132309749.db2.gz MFJWZUNQAZPCMO-JOCHJYFZSA-N 1 0 443.595 4.358 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cc(C4CC4)nc4c3cnn4C(C)C)cc2)CC1 ZINC000009712365 132326937 /nfs/dbraw/zinc/32/69/37/132326937.db2.gz SSRAIDCHJAQELA-UHFFFAOYSA-N 1 0 432.572 4.284 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cccc(NC(=O)c4cccs4)c3)cc2)CC1 ZINC000009716450 132327218 /nfs/dbraw/zinc/32/72/18/132327218.db2.gz XEUPHRKQZLEDGO-UHFFFAOYSA-N 1 0 434.565 4.395 50 0 IIAARO CC(=O)N1CCC(N(CCC[NH+]2CCC(C)CC2)C(=O)Nc2cccc(Cl)c2)CC1 ZINC000020927588 519512300 /nfs/dbraw/zinc/51/23/00/519512300.db2.gz KZAKTSUBQAFMNK-UHFFFAOYSA-N 1 0 435.012 4.307 50 0 IIAARO CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)NCC[NH+]2CCCCC2)[C@H]1c1cccs1 ZINC000020858469 519719716 /nfs/dbraw/zinc/71/97/16/519719716.db2.gz QORQFXBAUHNOLG-DHIUTWEWSA-N 1 0 439.625 4.287 50 0 IIAARO CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NCC[NH+]2CCCCC2)[C@@H]1c1cccs1 ZINC000020858455 519720006 /nfs/dbraw/zinc/72/00/06/519720006.db2.gz QORQFXBAUHNOLG-GOTSBHOMSA-N 1 0 439.625 4.287 50 0 IIAARO CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000012786286 519798325 /nfs/dbraw/zinc/79/83/25/519798325.db2.gz DQLUOFHMEKBGAP-FCHUYYIVSA-N 1 0 427.976 4.048 50 0 IIAARO CCCO[C@H]1CCCN(C(=O)c2ccc(OC3CC[NH+](Cc4ccccn4)CC3)cc2)C1 ZINC000012303777 520283160 /nfs/dbraw/zinc/28/31/60/520283160.db2.gz QBOZYGCVJDVPMG-VWLOTQADSA-N 1 0 437.584 4.156 50 0 IIAARO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2ccc(OCC)c(CO)c2)CC1 ZINC000012507426 520457108 /nfs/dbraw/zinc/45/71/08/520457108.db2.gz KGZSBGPQDDOSCX-UHFFFAOYSA-N 1 0 441.568 4.192 50 0 IIAARO CCOC(=O)C1=C(C[NH+]2CCC(C)CC2)N(CC)C(=O)N[C@H]1c1ccc(C(C)C)cc1 ZINC000035991246 520511517 /nfs/dbraw/zinc/51/15/17/520511517.db2.gz QIJAABDENCJIFR-QHCPKHFHSA-N 1 0 427.589 4.445 50 0 IIAARO CC1(C)C[C@@H]([NH2+]Cc2cc3cc4c(cc3n(CC3CCCCC3)c2=O)OCO4)CCO1 ZINC000012570635 520525045 /nfs/dbraw/zinc/52/50/45/520525045.db2.gz AKRLCRUELSCRLA-FQEVSTJZSA-N 1 0 426.557 4.358 50 0 IIAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2nc(-c3cc4c(cc3Cl)OCO4)oc2C)C1 ZINC000012594311 520526239 /nfs/dbraw/zinc/52/62/39/520526239.db2.gz MKAAFSDEXITBKK-OAHLLOKOSA-N 1 0 433.936 4.113 50 0 IIAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2nc(-c3ccc(OC)c(C)c3OC)oc2C)C1 ZINC000012587381 520528025 /nfs/dbraw/zinc/52/80/25/520528025.db2.gz SDSURDCXCJAGMA-GOSISDBHSA-N 1 0 429.561 4.056 50 0 IIAARO CCC(=O)c1ccc(OC[C@@H](O)CN2CC[NH+](Cc3csc4ccccc34)CC2)cc1 ZINC000022018937 521248523 /nfs/dbraw/zinc/24/85/23/521248523.db2.gz FMHHRSQWNMCGIG-NRFANRHFSA-N 1 0 438.593 4.052 50 0 IIAARO CCOC(=O)c1ccccc1NC(=O)NCc1c2c(sc1-n1cccc1)C[N@@H+](C)CC2 ZINC000020927193 521554706 /nfs/dbraw/zinc/55/47/06/521554706.db2.gz LHSRTPDZQUPWRQ-UHFFFAOYSA-N 1 0 438.553 4.025 50 0 IIAARO CCOc1ccccc1OCCCC(=O)Nc1cc(Cl)ccc1N1CC[NH+](C)CC1 ZINC000012533596 521564838 /nfs/dbraw/zinc/56/48/38/521564838.db2.gz FXEHLSKFIAGDSF-UHFFFAOYSA-N 1 0 431.964 4.288 50 0 IIAARO CCN1CCN(C(=O)[C@H](C)[NH2+]C[C@@H](c2c[nH]c3ccccc32)c2ccccc2Cl)CC1 ZINC000012807931 521667718 /nfs/dbraw/zinc/66/77/18/521667718.db2.gz LUULFFFVYOIHIR-GHTZIAJQSA-N 1 0 439.003 4.095 50 0 IIAARO CCN1CCN(C(=O)[C@H](C)[NH2+]C[C@H](c2c[nH]c3ccccc32)c2ccccc2Cl)CC1 ZINC000012807921 521667980 /nfs/dbraw/zinc/66/79/80/521667980.db2.gz LUULFFFVYOIHIR-RXVVDRJESA-N 1 0 439.003 4.095 50 0 IIAARO CC[NH+]1CCN([C@H](C)CNc2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc32)CC1 ZINC000041157324 521694403 /nfs/dbraw/zinc/69/44/03/521694403.db2.gz CPWNCBVEVVCHGR-LJQANCHMSA-N 1 0 442.567 4.390 50 0 IIAARO CCN1C[C@@H](C[NH2+]Cc2cn(-c3ccc(OC)cc3)nc2-c2ccccc2Cl)CC1=O ZINC000012744750 521727420 /nfs/dbraw/zinc/72/74/20/521727420.db2.gz PWHAQUIZWCEPMJ-QGZVFWFLSA-N 1 0 438.959 4.159 50 0 IIAARO C[NH+](C)[C@H](CNC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1cccc(F)c1 ZINC000022682352 522082698 /nfs/dbraw/zinc/08/26/98/522082698.db2.gz RKSHFZLFWRXXDW-GOSISDBHSA-N 1 0 426.513 4.358 50 0 IIAARO COc1cc(CN(C)Cc2csc(C)n2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012596566 522355105 /nfs/dbraw/zinc/35/51/05/522355105.db2.gz SYKPBVOTYVCDMH-QFIPXVFZSA-N 1 0 447.645 4.098 50 0 IIAARO COCc1cc(C[NH+]2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)ccc1OC ZINC000012459751 522919985 /nfs/dbraw/zinc/91/99/85/522919985.db2.gz QTEMUDNXLBXWAP-UHFFFAOYSA-N 1 0 428.548 4.289 50 0 IIAARO COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(OC)cc3)[NH+]3CCCCC3)no2)cc1 ZINC000021807507 523096425 /nfs/dbraw/zinc/09/64/25/523096425.db2.gz NARVUSJHELPTSF-QHCPKHFHSA-N 1 0 435.524 4.316 50 0 IIAARO COc1ccc(-c2nc(C)c(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)s2)cc1OC ZINC000012296347 523194559 /nfs/dbraw/zinc/19/45/59/523194559.db2.gz YOWOTYHUUSTJRO-ZWKOTPCHSA-N 1 0 429.586 4.130 50 0 biogenic IIAARO CCn1c(C[NH2+][C@H](C)c2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000012682439 523195332 /nfs/dbraw/zinc/19/53/32/523195332.db2.gz WKWDIIMKCHUTEE-GOSISDBHSA-N 1 0 426.586 4.082 50 0 IIAARO CN1CCC([N@H+](C)Cc2cccc(OC[C@@H]3CCCN(C(=O)C4CCCCC4)C3)c2)CC1 ZINC000012279361 523316971 /nfs/dbraw/zinc/31/69/71/523316971.db2.gz GIAUAMXYNKGNRH-HSZRJFAPSA-N 1 0 441.660 4.410 50 0 IIAARO CO[C@@H](C(=O)Nc1ccnn1C1CC[NH+](CCCc2ccccc2)CC1)c1ccccc1 ZINC000020774568 523335773 /nfs/dbraw/zinc/33/57/73/523335773.db2.gz NTMJGOXSKULUQC-RUZDIDTESA-N 1 0 432.568 4.479 50 0 IIAARO COc1ccc(C(=O)N(CC2CCC2)C[C@@H]2CCCO2)cc1OC1CC[NH+](C(C)C)CC1 ZINC000012193078 523613692 /nfs/dbraw/zinc/61/36/92/523613692.db2.gz QGRONJJNDQAYGH-QHCPKHFHSA-N 1 0 444.616 4.368 50 0 IIAARO CCc1ccc([C@@H](CNC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)[NH+](C)C)cc1 ZINC000012778051 524029453 /nfs/dbraw/zinc/02/94/53/524029453.db2.gz DHQBEAIENRRPST-YADHBBJMSA-N 1 0 429.992 4.076 50 0 IIAARO Cc1ccc(C)c(C[NH+]2CCC(CNC(=O)[C@@H](C(C)C)N3Cc4ccccc4C3=O)CC2)c1 ZINC000020531328 524099913 /nfs/dbraw/zinc/09/99/13/524099913.db2.gz DINIOUVEYGSIFD-AREMUKBSSA-N 1 0 447.623 4.312 50 0 IIAARO COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)OC[C@@H]3CCCC[N@@H+]3C)c2n1 ZINC000021788920 524267333 /nfs/dbraw/zinc/26/73/33/524267333.db2.gz WRINCUGMWHQOFV-AWEZNQCLSA-N 1 0 448.445 4.065 50 0 IIAARO Cc1cc(C)cc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](CCc2ccccc2)CC3)c1 ZINC000020467802 524421136 /nfs/dbraw/zinc/42/11/36/524421136.db2.gz KITAMXSJMREWJN-UHFFFAOYSA-N 1 0 448.592 4.131 50 0 IIAARO Cc1ccc(C[N@@H+]2CCc3nc(SCC(=O)Nc4cc(C)ccc4C)[nH]c(=O)c3C2)cc1 ZINC000020467774 524477609 /nfs/dbraw/zinc/47/76/09/524477609.db2.gz USXOITQOHQRDOT-UHFFFAOYSA-N 1 0 448.592 4.397 50 0 IIAARO COc1ccc(OC)c(NC(=O)N(C)C[C@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)c1 ZINC000012298660 524855325 /nfs/dbraw/zinc/85/53/25/524855325.db2.gz BGJBKPDLYXUISV-LJQANCHMSA-N 1 0 429.536 4.261 50 0 IIAARO COc1ccc([C@@H](CNC(=O)[C@@H](C)Oc2ccc(Br)cc2)[NH+]2CCCC2)cc1 ZINC000012930882 525185239 /nfs/dbraw/zinc/18/52/39/525185239.db2.gz GWWIBRFSRCTQIQ-IIBYNOLFSA-N 1 0 447.373 4.178 50 0 IIAARO C[C@@H]([NH2+]C[C@@H](c1c[nH]c2ccccc21)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000012862740 525477794 /nfs/dbraw/zinc/47/77/94/525477794.db2.gz GVUBDKKNTWIWLF-XMSQKQJNSA-N 1 0 441.531 4.323 50 0 IIAARO Cc1ccc([C@H](C)CC[NH+]2CCC3(C[C@@H]3C(=O)NCCc3nc4ccccc4n3C)CC2)o1 ZINC000012246574 525876729 /nfs/dbraw/zinc/87/67/29/525876729.db2.gz MYXITMYGPWTPBJ-TZIWHRDSSA-N 1 0 448.611 4.429 50 0 IIAARO CSc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1 ZINC000012754084 525990250 /nfs/dbraw/zinc/99/02/50/525990250.db2.gz NUMBKYSKIRLNLO-OAQYLSRUSA-N 1 0 438.641 4.145 50 0 IIAARO Cc1ccc2nc(OCc3ccccc3Cl)c(C[NH2+]C[C@@H]3CCS(=O)(=O)C3)cc2c1 ZINC000011913640 526255131 /nfs/dbraw/zinc/25/51/31/526255131.db2.gz TUPYEQJWAJNDCX-KRWDZBQOSA-N 1 0 444.984 4.300 50 0 IIAARO O=C(CC[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(Cl)cc1F ZINC000012901443 526488849 /nfs/dbraw/zinc/48/88/49/526488849.db2.gz AQXQWEPRSYKHMQ-UHFFFAOYSA-N 1 0 430.833 4.044 50 0 IIAARO O=C(NCc1ccco1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035871486 526777763 /nfs/dbraw/zinc/77/77/63/526777763.db2.gz DKNUMTGHKPSIRT-IFMALSPDSA-N 1 0 447.501 4.220 50 0 IIAARO O=C(COc1ccccc1)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012755087 526981080 /nfs/dbraw/zinc/98/10/80/526981080.db2.gz RZGHNUZHACTYMB-DEOSSOPVSA-N 1 0 440.559 4.124 50 0 IIAARO O=C(Nc1ccnn1C1CC[NH+](Cc2cccc(-n3cccn3)c2)CC1)c1cccc(F)c1 ZINC000012386276 527461811 /nfs/dbraw/zinc/46/18/11/527461811.db2.gz QBSHNUBDKFUJED-UHFFFAOYSA-N 1 0 444.514 4.297 50 0 IIAARO O=C(NC1CCCCC1)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000021525858 527512312 /nfs/dbraw/zinc/51/23/12/527512312.db2.gz OJJLCDLFOABBTN-UHFFFAOYSA-N 1 0 431.584 4.324 50 0 IIAARO COc1ccc(-c2noc(NCCC[NH+]3CCN(c4cc(Cl)ccc4C)CC3)n2)cc1 ZINC000009726845 536541709 /nfs/dbraw/zinc/54/17/09/536541709.db2.gz KSXAPTFCUONEKZ-UHFFFAOYSA-N 1 0 441.963 4.331 50 0 IIAARO COc1ccccc1N1CC[NH+](C2CCN(Cc3ccc(Br)cc3)CC2)CC1 ZINC000009198841 537067895 /nfs/dbraw/zinc/06/78/95/537067895.db2.gz PANUDKRWEFBMAQ-UHFFFAOYSA-N 1 0 444.417 4.244 50 0 IIAARO Cc1ccc(N(C[C@@H](O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c2ccccc2)cc1 ZINC000002209044 555758004 /nfs/dbraw/zinc/75/80/04/555758004.db2.gz QUAOUNGODPVTST-QHCPKHFHSA-N 1 0 432.630 4.165 50 0 IIAARO O=C(Cc1ccc(N(Cc2ccccc2)C(=O)C2CCCC2)cc1)NCC[NH+]1CCCC1 ZINC000034679850 555790821 /nfs/dbraw/zinc/79/08/21/555790821.db2.gz SDJVVMJQHAEZLE-UHFFFAOYSA-N 1 0 433.596 4.165 50 0 IIAARO O=C(Nc1ccc(N2CCC[N@@H+](Cc3ccc(F)cc3)CC2)nc1)c1cc(F)cc(F)c1 ZINC000034681920 555815673 /nfs/dbraw/zinc/81/56/73/555815673.db2.gz NTCSTTMKANXNFK-UHFFFAOYSA-N 1 0 440.469 4.464 50 0 IIAARO Cc1ccccc1S(=O)(=O)N(c1ccc2c(c1)OCO2)C1CC[NH+](CCC(C)C)CC1 ZINC000034683853 555819530 /nfs/dbraw/zinc/81/95/30/555819530.db2.gz XTMJUGMCVSFCFM-UHFFFAOYSA-N 1 0 444.597 4.430 50 0 IIAARO CC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)C(=O)CC(C)C ZINC000034835055 555913855 /nfs/dbraw/zinc/91/38/55/555913855.db2.gz BKDJOOMQMNYEKX-OAQYLSRUSA-N 1 0 439.648 4.496 50 0 IIAARO COc1cc(CNCCC[NH+](C)C)cc(Br)c1OCc1ccc(F)cc1 ZINC000008373826 556158542 /nfs/dbraw/zinc/15/85/42/556158542.db2.gz KWKFABSYBNFHDZ-UHFFFAOYSA-N 1 0 425.342 4.217 50 0 IIAARO CC(C)[NH+](CCn1c(=O)c2ccccc2nc1SCc1nnsc1Cl)C(C)C ZINC000032776052 556336940 /nfs/dbraw/zinc/33/69/40/556336940.db2.gz KBJWSLJGJKIPLQ-UHFFFAOYSA-N 1 0 438.022 4.313 50 0 IIAARO COc1ccc(-n2ccnc2CN(C)CC2CC[NH+](CCc3ccc(F)cc3)CC2)cc1 ZINC000011819888 556362047 /nfs/dbraw/zinc/36/20/47/556362047.db2.gz CXXGYTHJCVQCHW-UHFFFAOYSA-N 1 0 436.575 4.407 50 0 IIAARO COc1ccccc1CC[N@@H+]1CCC[C@@H](CN(C)C(=O)Cc2cn(C)c3ccccc23)C1 ZINC000011821442 556362856 /nfs/dbraw/zinc/36/28/56/556362856.db2.gz QVAATPOKFFMTTP-NRFANRHFSA-N 1 0 433.596 4.143 50 0 IIAARO COc1cc(C(=O)N[C@H](C)c2nccs2)ccc1OC1CC[NH+](C2CCCC2)CC1 ZINC000011843325 556366650 /nfs/dbraw/zinc/36/66/50/556366650.db2.gz XAIUKJPEOYPXHD-MRXNPFEDSA-N 1 0 429.586 4.429 50 0 IIAARO C[C@H](CCn1cccn1)NC(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000011878246 556370997 /nfs/dbraw/zinc/37/09/97/556370997.db2.gz BTYYSVHVTYXCGZ-JOCHJYFZSA-N 1 0 446.595 4.178 50 0 IIAARO COc1cccc(CN2C[C@@H]3C[C@@H](c4c[nH]nc4-c4ccccc4)[N@@H+]4CCC[C@@]34C2=O)c1 ZINC000011936445 556378783 /nfs/dbraw/zinc/37/87/83/556378783.db2.gz AABBMRBRESJSAK-CHZKFRDHSA-N 1 0 428.536 4.023 50 0 IIAARO COc1cc(C[NH+]2CCC3(C[C@H]3C(=O)NCCC3=CCCCC3)CC2)cc(OC)c1OC ZINC000011968903 556382075 /nfs/dbraw/zinc/38/20/75/556382075.db2.gz WAYDJJCZVZWVHC-NRFANRHFSA-N 1 0 442.600 4.321 50 0 IIAARO O=C(CCCc1ccccc1)Nc1cccc(N2CCC([N@@H+]3CCC[C@@H](CO)C3)CC2)c1 ZINC000011972206 556382531 /nfs/dbraw/zinc/38/25/31/556382531.db2.gz UJEIEZLPMOFABI-HSZRJFAPSA-N 1 0 435.612 4.321 50 0 IIAARO COc1ccccc1-n1cc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCC3=CCCCC3)CC2)cn1 ZINC000012037031 556390186 /nfs/dbraw/zinc/39/01/86/556390186.db2.gz WXJODHRWVZZCEQ-HSZRJFAPSA-N 1 0 448.611 4.490 50 0 IIAARO CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C[NH2+][C@H]1CCOC(C)(C)C1 ZINC000012055770 556394249 /nfs/dbraw/zinc/39/42/49/556394249.db2.gz BRBRCVSJYMUOEW-KRWDZBQOSA-N 1 0 440.569 4.220 50 0 IIAARO CN(CC1CC[NH+](CCc2cccc(C(F)(F)F)c2)CC1)C(=O)[C@@H]1Cc2ccccc2O1 ZINC000012057785 556394877 /nfs/dbraw/zinc/39/48/77/556394877.db2.gz RHSQRVJZLYPKHH-QHCPKHFHSA-N 1 0 446.513 4.422 50 0 IIAARO CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C2CC[NH+](CC)CC2)CC1 ZINC000012072341 556395705 /nfs/dbraw/zinc/39/57/05/556395705.db2.gz KJOFOVKHMMGBAP-UHFFFAOYSA-N 1 0 426.523 4.378 50 0 IIAARO Cc1cccc(-n2cc(C[NH+]3CCC(N4CCOCC4)CC3)c(-c3cccc(F)c3)n2)c1 ZINC000012075502 556397608 /nfs/dbraw/zinc/39/76/08/556397608.db2.gz WYULDPFYTPTKFH-UHFFFAOYSA-N 1 0 434.559 4.283 50 0 IIAARO CCc1nn2c(nc(C[N@H+](CC)Cc3ccc(OCc4ccccc4)cc3)cc2=O)s1 ZINC000032836199 556418270 /nfs/dbraw/zinc/41/82/70/556418270.db2.gz NXAFCRLCGJSDQC-UHFFFAOYSA-N 1 0 434.565 4.315 50 0 IIAARO CCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+](Cc1cccnc1)CC2 ZINC000014534947 556422820 /nfs/dbraw/zinc/42/28/20/556422820.db2.gz XSWNDYUNGDVTFG-UHFFFAOYSA-N 1 0 428.536 4.054 50 0 IIAARO CC(C)=CC[NH+]1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 ZINC000014542511 556426088 /nfs/dbraw/zinc/42/60/88/556426088.db2.gz RKWVRWGSLPBGLN-UHFFFAOYSA-N 1 0 446.595 4.279 50 0 IIAARO CCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 ZINC000022936177 556438116 /nfs/dbraw/zinc/43/81/16/556438116.db2.gz VWILHJKQXAVUEH-UHFFFAOYSA-N 1 0 425.964 4.099 50 0 IIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](C[C@@H]3CC=CCC3)CC2)N1Cc1ccccc1 ZINC000014742422 556439460 /nfs/dbraw/zinc/43/94/60/556439460.db2.gz IQKJXTGTKWGXSQ-JOCHJYFZSA-N 1 0 444.579 4.237 50 0 IIAARO CCN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3cc4ccccc4[nH]3)CC2)C1=O ZINC000014743882 556440042 /nfs/dbraw/zinc/44/00/42/556440042.db2.gz XIQHEKSHTVVHHL-UHFFFAOYSA-N 1 0 430.552 4.029 50 0 IIAARO CC(C)CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](Cc2ccccc2)C1 ZINC000014746412 556441165 /nfs/dbraw/zinc/44/11/65/556441165.db2.gz ZCJQVLSGYWDEET-BJKOFHAPSA-N 1 0 433.596 4.024 50 0 IIAARO CC[NH+]1CCN(c2ccccc2NC(=O)c2sc(NC(=O)c3ccco3)cc2C)CC1 ZINC000032869002 556449752 /nfs/dbraw/zinc/44/97/52/556449752.db2.gz QVPIWWQZOIVKEB-UHFFFAOYSA-N 1 0 438.553 4.296 50 0 IIAARO CC(C)C[N@@H+]1CCCN(C(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)CC1 ZINC000072281878 556463189 /nfs/dbraw/zinc/46/31/89/556463189.db2.gz ASUKKZDGMBETDH-QHCPKHFHSA-N 1 0 442.003 4.392 50 0 IIAARO C[N@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)[C@@H]1CCc2ccccc21 ZINC000029482789 556476444 /nfs/dbraw/zinc/47/64/44/556476444.db2.gz OXZLGLBECGVQNC-HXUWFJFHSA-N 1 0 433.474 4.100 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1 ZINC000015062222 556490658 /nfs/dbraw/zinc/49/06/58/556490658.db2.gz JNVQCCLLFSYHDN-UHFFFAOYSA-N 1 0 437.367 4.413 50 0 IIAARO Cc1nccn1-c1ccc(NC(=O)[C@H]2CCC[N@H+](Cc3ccc4nsnc4c3)C2)cc1 ZINC000015063792 556491461 /nfs/dbraw/zinc/49/14/61/556491461.db2.gz JSGACFNCXINNLO-SFHVURJKSA-N 1 0 432.553 4.036 50 0 IIAARO CCC(=O)N[C@@H](c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2)C(C)C ZINC000015068188 556494217 /nfs/dbraw/zinc/49/42/17/556494217.db2.gz DMGMIJOKKCEIQL-RUZDIDTESA-N 1 0 431.584 4.227 50 0 IIAARO O=C([C@@H]([NH2+]C[C@H](c1c[nH]c2ccccc21)c1ccccc1)c1ccccc1)N1CCOCC1 ZINC000013163984 556495014 /nfs/dbraw/zinc/49/50/14/556495014.db2.gz GWXPYIKRYGCINP-IGKIAQTJSA-N 1 0 439.559 4.490 50 0 IIAARO COc1cccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCC[C@@H](c3nncn3C)C2)c1 ZINC000015073920 556498175 /nfs/dbraw/zinc/49/81/75/556498175.db2.gz WYLJRLMTFUZIFM-HXUWFJFHSA-N 1 0 428.540 4.056 50 0 IIAARO O=C(OC[C@H]1CCC[N@@H+]2CCCC[C@@H]12)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 ZINC000015276457 556514291 /nfs/dbraw/zinc/51/42/91/556514291.db2.gz QHHDQUUKSRBBNM-PBHICJAKSA-N 1 0 448.445 4.429 50 0 IIAARO O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000015305623 556517911 /nfs/dbraw/zinc/51/79/11/556517911.db2.gz HUQNMPBMMHHCIB-UHFFFAOYSA-N 1 0 429.413 4.269 50 0 IIAARO C[N@H+](Cc1ccccc1NC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1)C1CCCCC1 ZINC000032900658 556529820 /nfs/dbraw/zinc/52/98/20/556529820.db2.gz BWMFNRQCPBQQNN-UHFFFAOYSA-N 1 0 430.552 4.360 50 0 IIAARO Cc1c(C)n(CCC[NH+](C)C)c2ncn3nc(COc4cccc5ccccc54)nc3c12 ZINC000013609835 556534392 /nfs/dbraw/zinc/53/43/92/556534392.db2.gz FUOVYDXOMJVOBO-UHFFFAOYSA-N 1 0 428.540 4.380 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2c(C)nn(-c3ccccc3)c2C)[NH+]2CCCCC2)cc1 ZINC000032969136 556587879 /nfs/dbraw/zinc/58/78/79/556587879.db2.gz AGWLEKNGMFBJDH-DEOSSOPVSA-N 1 0 432.568 4.455 50 0 IIAARO CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@H]2CCCCC[N@H+]2C)C3)s1 ZINC000039447084 556628809 /nfs/dbraw/zinc/62/88/09/556628809.db2.gz SIYDXNJPITUCCD-IEBWSBKVSA-N 1 0 430.545 4.051 50 0 IIAARO CCCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000016752950 556638063 /nfs/dbraw/zinc/63/80/63/556638063.db2.gz BGKHGACJARJKQJ-JOCHJYFZSA-N 1 0 438.499 4.218 50 0 IIAARO CC[NH+](CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2ccc(C)cc2s1 ZINC000005121780 556638088 /nfs/dbraw/zinc/63/80/88/556638088.db2.gz GLBXHZFSITUKKM-UHFFFAOYSA-N 1 0 425.554 4.365 50 0 IIAARO COc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[NH+]2[C@H](C)CCC[C@H]2C)cc1 ZINC000247924201 556644052 /nfs/dbraw/zinc/64/40/52/556644052.db2.gz YTSPECJUINQHAL-UMEGOILYSA-N 1 0 449.595 4.162 50 0 IIAARO CC[NH+]1CCN(c2ccccc2NC(=O)c2[nH]c3ccccc3c2Br)CC1 ZINC000032932574 556675619 /nfs/dbraw/zinc/67/56/19/556675619.db2.gz JVOMVRRXIPQVIX-UHFFFAOYSA-N 1 0 427.346 4.325 50 0 IIAARO Cc1cccc(N2CC[NH+](Cc3cccc(OCCCNC(=O)c4ccco4)c3)CC2)c1C ZINC000055182538 556737005 /nfs/dbraw/zinc/73/70/05/556737005.db2.gz CDICJYMORJZMEF-UHFFFAOYSA-N 1 0 447.579 4.418 50 0 IIAARO O=C(NCCCOC1CC[NH+](Cc2ccccc2)CC1)c1ccc(Br)cc1F ZINC000079013437 556736989 /nfs/dbraw/zinc/73/69/89/556736989.db2.gz KUCOLEYDKBQAFJ-UHFFFAOYSA-N 1 0 449.364 4.389 50 0 IIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NC[C@@H](C)c4ccccc4)c(C)c32)CC1 ZINC000033048462 556745109 /nfs/dbraw/zinc/74/51/09/556745109.db2.gz APASSDHGSDIQIV-QGZVFWFLSA-N 1 0 437.613 4.065 50 0 IIAARO C[C@@H]1CCC[C@H]([N@H+](Cc2ccc3c(c2)OCO3)Cc2cc(=O)n3ccsc3n2)[C@@H]1C ZINC000058175797 556769426 /nfs/dbraw/zinc/76/94/26/556769426.db2.gz ZOWQVRUMGDZNHN-MDZRGWNJSA-N 1 0 425.554 4.312 50 0 IIAARO O=C(C[NH2+]C1(c2ccc(F)cc2)CCC1)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F ZINC000058178040 556769811 /nfs/dbraw/zinc/76/98/11/556769811.db2.gz VBRVDOWNQLSOCZ-GOSISDBHSA-N 1 0 435.421 4.101 50 0 IIAARO CCOC(=O)c1c(NC(=O)CN(C)Cc2ccccc2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000003346725 556813535 /nfs/dbraw/zinc/81/35/35/556813535.db2.gz NVNMMZLFMINFSA-UHFFFAOYSA-N 1 0 443.613 4.155 50 0 IIAARO CCCCN(C)C(=O)c1nc2ccccn2c1C[N@H+](C)Cc1ccc(OC)c2ncccc12 ZINC000063846985 556822014 /nfs/dbraw/zinc/82/20/14/556822014.db2.gz ANVJVXSYZDQSNM-UHFFFAOYSA-N 1 0 445.567 4.395 50 0 IIAARO CNC(=O)NC(=O)[C@H](C)[NH2+]C[C@H](c1c2ccccc2[nH]c1-c1ccccc1)c1ccccc1 ZINC000019623091 556831936 /nfs/dbraw/zinc/83/19/36/556831936.db2.gz WKBXSKLBQKUFCL-AVRDEDQJSA-N 1 0 440.547 4.401 50 0 IIAARO Cc1cc(N2CCN(C(=O)c3c(F)cccc3Cl)CC2)nc(NC2CCCCC2)[nH+]1 ZINC000065363352 556835104 /nfs/dbraw/zinc/83/51/04/556835104.db2.gz FETQBPFTBTWAET-UHFFFAOYSA-N 1 0 431.943 4.285 50 0 IIAARO C[NH+](C)Cc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)/C=C\c2ccccc2)cc1 ZINC000096809615 556846004 /nfs/dbraw/zinc/84/60/04/556846004.db2.gz IRZSYDZNRKZHCE-MSUUIHNZSA-N 1 0 449.576 4.091 50 0 IIAARO COc1ccc(CN2CCC[C@@H]([NH+]3CCN(c4cccc(Cl)c4)CC3)C2)cc1OC ZINC000019741333 556883277 /nfs/dbraw/zinc/88/32/77/556883277.db2.gz NUMATXIUOIFOMT-JOCHJYFZSA-N 1 0 429.992 4.144 50 0 IIAARO FC(F)(F)c1ccc(-c2noc(CN3CCC[N@@H+](C4Cc5ccccc5C4)CC3)n2)cc1 ZINC000019741874 556885293 /nfs/dbraw/zinc/88/52/93/556885293.db2.gz WXMIRNZROBEWFY-UHFFFAOYSA-N 1 0 442.485 4.431 50 0 IIAARO Cc1nn(-c2cccc(Cl)c2)c(Cl)c1CN1CCC(OCCC[NH+](C)C)CC1 ZINC000097032521 556979180 /nfs/dbraw/zinc/97/91/80/556979180.db2.gz MBOGRVGULJOFOB-UHFFFAOYSA-N 1 0 425.404 4.420 50 0 IIAARO COc1ccc(NC(=O)CN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c(OC)c1 ZINC000096900669 556993341 /nfs/dbraw/zinc/99/33/41/556993341.db2.gz PAMYRGFGYJKEDS-UHFFFAOYSA-N 1 0 443.547 4.030 50 0 IIAARO COC(=O)c1ccc(C[N@@H+]2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)cc1 ZINC000020385634 557012354 /nfs/dbraw/zinc/01/23/54/557012354.db2.gz SWNVBMMLMFOXKX-OAQYLSRUSA-N 1 0 436.581 4.274 50 0 IIAARO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccc(CNC(=O)CCCc3nc(C(C)(C)C)no3)cc2)C1 ZINC000048353900 557072375 /nfs/dbraw/zinc/07/23/75/557072375.db2.gz ZQCVYBXGMNLIFM-KDURUIRLSA-N 1 0 426.605 4.484 50 0 IIAARO CCCCc1ccc(NC(=O)Cn2c(C)nc3c(c2=O)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000049400845 557096346 /nfs/dbraw/zinc/09/63/46/557096346.db2.gz MXHPHFBMQPTWPG-UHFFFAOYSA-N 1 0 444.579 4.091 50 0 IIAARO Cc1ccc(-c2noc(CCC[NH+]3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1 ZINC000024660967 557157608 /nfs/dbraw/zinc/15/76/08/557157608.db2.gz YLCLHMDWQYXPIE-UHFFFAOYSA-N 1 0 431.462 4.214 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc(Cl)cc2N2CCCC2=O)[NH+]2CCCC2)cc1 ZINC000024748844 557162087 /nfs/dbraw/zinc/16/20/87/557162087.db2.gz DJWSFTOXVANMKM-QFIPXVFZSA-N 1 0 441.959 4.042 50 0 IIAARO CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C[N@H+](C)[C@@H](C)C1CC1 ZINC000024984677 557185834 /nfs/dbraw/zinc/18/58/34/557185834.db2.gz ACOSYRUVYCJHFF-AWEZNQCLSA-N 1 0 446.569 4.278 50 0 IIAARO C[C@H]1Cc2ccccc2N1C(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000096924589 557206216 /nfs/dbraw/zinc/20/62/16/557206216.db2.gz IHJMIXWCRQUKHR-QFIPXVFZSA-N 1 0 425.576 4.371 50 0 IIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(OC)cc1 ZINC000011614725 557211105 /nfs/dbraw/zinc/21/11/05/557211105.db2.gz USZAQYQDNBMFDL-QHCPKHFHSA-N 1 0 434.536 4.387 50 0 IIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cccc(OC)c1 ZINC000011614736 557211158 /nfs/dbraw/zinc/21/11/58/557211158.db2.gz MJDQLWAGUHJZLD-HSZRJFAPSA-N 1 0 434.536 4.387 50 0 IIAARO C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)NCc1ccc(C[NH+]2CCC(C)CC2)cc1 ZINC000026381226 557240020 /nfs/dbraw/zinc/24/00/20/557240020.db2.gz VNVDONOHLZNZEA-NRFANRHFSA-N 1 0 446.599 4.402 50 0 IIAARO CC(C)COc1ccc(C(=O)NC[C@H](c2ccc(Cl)cc2)N2CC[NH+](C)CC2)cc1 ZINC000027662224 557268892 /nfs/dbraw/zinc/26/88/92/557268892.db2.gz XNIOHXGPDAPQKX-HSZRJFAPSA-N 1 0 429.992 4.093 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2cc(OC)ccc2Br)[NH+]2CCCCC2)cc1 ZINC000027667245 557270868 /nfs/dbraw/zinc/27/08/68/557270868.db2.gz MNXITVKSQVVVJE-OAQYLSRUSA-N 1 0 447.373 4.423 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)/C=C/c1ccc(N2CCCC2=O)cc1)c1cccc(OC)c1 ZINC000032902755 557317065 /nfs/dbraw/zinc/31/70/65/557317065.db2.gz FTOMYIIHWHUTTF-KROBSHITSA-N 1 0 435.568 4.035 50 0 IIAARO CC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(Cl)cc4F)c(C)c32)CC1 ZINC000033048446 557323138 /nfs/dbraw/zinc/32/31/38/557323138.db2.gz MDLRGKZVWVIFLG-UHFFFAOYSA-N 1 0 433.940 4.186 50 0 IIAARO Cn1ccnc1[C@H]1CCCCN1C(=O)CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1 ZINC000104432675 557326770 /nfs/dbraw/zinc/32/67/70/557326770.db2.gz YODDBIWSIATSSP-ILBGXUMGSA-N 1 0 444.579 4.500 50 0 IIAARO Cc1cc2c(ccnc2N2CCC[C@@H](C(=O)N3CC[NH+](C4CCCCC4)CC3)C2)s1 ZINC000033299561 557331130 /nfs/dbraw/zinc/33/11/30/557331130.db2.gz WZNXLACPDJJAMC-LJQANCHMSA-N 1 0 426.630 4.298 50 0 IIAARO Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CN3CCC[C@@H](C(F)(F)F)C3)C2=O)cc1C ZINC000023841899 557375925 /nfs/dbraw/zinc/37/59/25/557375925.db2.gz AKBHKLSVSJASLF-OFNKIYASSA-N 1 0 445.485 4.331 50 0 IIAARO COc1ccc([C@@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)[NH+]2CCCCC2)c(OC)c1 ZINC000024023135 557391561 /nfs/dbraw/zinc/39/15/61/557391561.db2.gz JQUFNQUCFJMPIN-DEOSSOPVSA-N 1 0 438.524 4.096 50 0 IIAARO O=C(c1cc(-c2ccc3c(c2)CCO3)n[nH]1)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@H]34)[C@@H]21 ZINC000257198483 557395261 /nfs/dbraw/zinc/39/52/61/557395261.db2.gz AGZMFWWASXUXNB-OFPDSVIMSA-N 1 0 444.579 4.047 50 0 biogenic IIAARO C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)N1[C@@H](C)CCC[C@@H]1C ZINC000103326008 557433805 /nfs/dbraw/zinc/43/38/05/557433805.db2.gz IZPYYROFDDAJGI-QAETUUGQSA-N 1 0 433.597 4.299 50 0 IIAARO Cc1ccccc1C(=O)N(Cc1ccccc1)c1cccc(CC(=O)NCC[NH+](C)C)c1 ZINC000037600443 557447216 /nfs/dbraw/zinc/44/72/16/557447216.db2.gz UBWARHYUTYVSJX-UHFFFAOYSA-N 1 0 429.564 4.062 50 0 IIAARO CC[C@H](C)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](C)O ZINC000105004380 557471464 /nfs/dbraw/zinc/47/14/64/557471464.db2.gz WUMWIJAUPGVCBR-SPEDKVCISA-N 1 0 448.604 4.121 50 0 IIAARO COc1ccc(NC(=O)c2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)c(OC)c1 ZINC000020241823 557519512 /nfs/dbraw/zinc/51/95/12/557519512.db2.gz WZOZUPGCYJAQDF-UHFFFAOYSA-N 1 0 445.563 4.274 50 0 IIAARO COCCC[N@@H+]1CCCN([C@@H](C(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)CC1 ZINC000106922339 557533163 /nfs/dbraw/zinc/53/31/63/557533163.db2.gz YROVAUOQIXSKLJ-HSZRJFAPSA-N 1 0 445.991 4.073 50 0 IIAARO CC(C)(C)OC(=O)NC1CC[NH+](CCCC(=O)Nc2ccc3oc(C4CC4)nc3c2)CC1 ZINC000225581239 557746618 /nfs/dbraw/zinc/74/66/18/557746618.db2.gz FDLFDGQJCWSBIG-UHFFFAOYSA-N 1 0 442.560 4.413 50 0 IIAARO CC(=O)N[C@H](CC(=O)NCc1ccc(C[NH+]2C[C@H](C)C[C@@H](C)C2)cc1)c1cccs1 ZINC000229757508 557833067 /nfs/dbraw/zinc/83/30/67/557833067.db2.gz HXEBVYNIIOWXIV-JBYIUTFZSA-N 1 0 427.614 4.110 50 0 IIAARO COc1cc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)ccc1OCc1c(C)noc1C ZINC000003410862 562935344 /nfs/dbraw/zinc/93/53/44/562935344.db2.gz QNPXDVDFXOYOCD-FQEVSTJZSA-N 1 0 439.512 4.039 50 0 IIAARO O=C(NCCC[NH+]1CCCC1)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1F)S2 ZINC000003588154 562936579 /nfs/dbraw/zinc/93/65/79/562936579.db2.gz LPQGZBHQTMLYIX-RCCKNPSSSA-N 1 0 425.529 4.127 50 0 IIAARO CCCC[N@H+](CC)CCNC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12 ZINC000006720642 562948241 /nfs/dbraw/zinc/94/82/41/562948241.db2.gz XZMXSVOVYWQUSU-UHFFFAOYSA-N 1 0 425.960 4.496 50 0 IIAARO CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)C[NH2+]C(C)(C)C)cc21 ZINC000009601936 562973998 /nfs/dbraw/zinc/97/39/98/562973998.db2.gz NJRTVOHNUFWLMU-FQEVSTJZSA-N 1 0 438.568 4.303 50 0 IIAARO CC(=O)c1ccccc1OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020419430 563024839 /nfs/dbraw/zinc/02/48/39/563024839.db2.gz DVXWKHCUMHCUFT-RUZDIDTESA-N 1 0 444.575 4.036 50 0 IIAARO c1ccc(N2CCN([C@@H]3CCC[N@@H+](Cc4ccc(Oc5ncccn5)cc4)C3)CC2)cc1 ZINC000023373224 568613851 /nfs/dbraw/zinc/61/38/51/568613851.db2.gz DHMCRMMPHLXVOL-XMMPIXPASA-N 1 0 429.568 4.056 50 0 IIAARO Cc1ccccc1C1=NO[C@@H](C[N@H+](Cc2cccc(Cl)c2)C[C@@H](O)COC(C)C)C1 ZINC000104982759 568622940 /nfs/dbraw/zinc/62/29/40/568622940.db2.gz INUWNWKBCWJEAU-FGZHOGPDSA-N 1 0 430.976 4.430 50 0 IIAARO O[C@@H](COCc1ccccc1)C[N@@H+](Cc1ccccc1)C[C@H]1CC(c2ccccc2F)=NO1 ZINC000104982647 568622947 /nfs/dbraw/zinc/62/29/47/568622947.db2.gz VKGQATDSZHLVSF-DNQXCXABSA-N 1 0 448.538 4.399 50 0 IIAARO COc1ccc2c(C)c(CCC(=O)NC[C@@H](c3cccs3)[NH+]3CCCC3)c(=O)oc2c1 ZINC000025383944 568655883 /nfs/dbraw/zinc/65/58/83/568655883.db2.gz LODLMMRAKDTERK-FQEVSTJZSA-N 1 0 440.565 4.057 50 0 IIAARO CN(CC1CC[NH+](C[C@H](O)c2ccccc2)CC1)C(=O)COc1ccc2ccccc2c1 ZINC000083859190 568783832 /nfs/dbraw/zinc/78/38/32/568783832.db2.gz HLMPUXQWTCJCRB-SANMLTNESA-N 1 0 432.564 4.123 50 0 IIAARO O=C(c1ccc(Oc2cccc(Br)c2)nc1)N1CC[NH+](C2CCCC2)CC1 ZINC000084363771 568797289 /nfs/dbraw/zinc/79/72/89/568797289.db2.gz CSVVFFNATYPHGB-UHFFFAOYSA-N 1 0 430.346 4.337 50 0 IIAARO Cc1cc2c(cc1S(=O)(=O)NCCC[NH+]1CCC(C)CC1)[nH]c1c2C(=O)CC(C)(C)C1 ZINC000015733765 568816045 /nfs/dbraw/zinc/81/60/45/568816045.db2.gz IHEPRBRRQWBLTQ-UHFFFAOYSA-N 1 0 445.629 4.032 50 0 IIAARO COc1cc(CN2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)ccc1OC(C)C ZINC000015779194 568824700 /nfs/dbraw/zinc/82/47/00/568824700.db2.gz VHUPRKDMHYEJIE-UHFFFAOYSA-N 1 0 448.523 4.303 50 0 IIAARO Cc1nn(-c2ccccc2)c2c1-c1sc(C(=O)NCC[NH+]3CCC(C)CC3)cc1CC2 ZINC000015781670 568826017 /nfs/dbraw/zinc/82/60/17/568826017.db2.gz PFYOVKVJJZUTFY-UHFFFAOYSA-N 1 0 434.609 4.470 50 0 IIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000016140496 568871811 /nfs/dbraw/zinc/87/18/11/568871811.db2.gz CDUZFRRUJNHSEE-UHFFFAOYSA-N 1 0 446.595 4.285 50 0 IIAARO COc1ccccc1[C@H](CNC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1)N(C)C ZINC000013013874 568901622 /nfs/dbraw/zinc/90/16/22/568901622.db2.gz RELWHIRSKBTXEW-FQEVSTJZSA-N 1 0 427.545 4.004 50 0 IIAARO COc1ccccc1N1CCN(C(=O)C[N@H+](Cc2ccc(F)cc2)C2CCCCC2)CC1 ZINC000026867130 568922490 /nfs/dbraw/zinc/92/24/90/568922490.db2.gz MBLRARBEBUHZGF-UHFFFAOYSA-N 1 0 439.575 4.318 50 0 IIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccn2c(c1)nnc2-c1cccc(Cl)c1 ZINC000064459965 568929437 /nfs/dbraw/zinc/92/94/37/568929437.db2.gz ANJHZBVVSAYWPQ-HXUWFJFHSA-N 1 0 425.964 4.434 50 0 IIAARO COc1ccc(OC[C@H](O)C[N@H+](Cc2ccccc2)Cc2ccc(OC)c(OC)c2)cc1 ZINC000036095771 568951650 /nfs/dbraw/zinc/95/16/50/568951650.db2.gz DCAXYCUXXBQDQO-JOCHJYFZSA-N 1 0 437.536 4.155 50 0 IIAARO COc1cccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H](O)Cc2ccccc2)c1OC ZINC000036103732 568952995 /nfs/dbraw/zinc/95/29/95/568952995.db2.gz NOVWJTGQGJLUPT-QFIPXVFZSA-N 1 0 435.520 4.038 50 0 IIAARO CC(C)COC[C@@H](O)C[N@@H+](Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036145967 568962180 /nfs/dbraw/zinc/96/21/80/568962180.db2.gz JUIFPDABEWZFMR-GOTSBHOMSA-N 1 0 430.976 4.369 50 0 IIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](C)O ZINC000169680356 568990867 /nfs/dbraw/zinc/99/08/67/568990867.db2.gz UNCAJBSARARORS-XMSQKQJNSA-N 1 0 430.614 4.079 50 0 IIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](C)O ZINC000036309242 568995811 /nfs/dbraw/zinc/99/58/11/568995811.db2.gz DQMWZDUHGVKYEW-CVDCTZTESA-N 1 0 444.641 4.469 50 0 IIAARO CC(C)OC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCCC1)CC1CC1 ZINC000036313040 568998123 /nfs/dbraw/zinc/99/81/23/568998123.db2.gz JNOFZXICWRFDQQ-JOCHJYFZSA-N 1 0 427.589 4.330 50 0 IIAARO CCc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@H](O)CC)CC2)c1Cc1ccccc1F ZINC000036340838 569078563 /nfs/dbraw/zinc/07/85/63/569078563.db2.gz RJBNOVHUQRPYRC-JOCHJYFZSA-N 1 0 448.586 4.329 50 0 IIAARO Cc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@H](O)C(C)C)CC2)c1Cc1ccccc1 ZINC000036340450 569078644 /nfs/dbraw/zinc/07/86/44/569078644.db2.gz FGXGFAGQWNRBKV-VWLOTQADSA-N 1 0 430.596 4.182 50 0 IIAARO CCCC[C@H](O)C[NH+]1CCN(c2nc(C)nc(CC)c2Cc2c(F)cccc2Cl)CC1 ZINC000036340858 569078701 /nfs/dbraw/zinc/07/87/01/569078701.db2.gz ZOGGSBGSYAZZNV-SFHVURJKSA-N 1 0 449.014 4.404 50 0 IIAARO COC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F)C(C)C ZINC000036346590 569081367 /nfs/dbraw/zinc/08/13/67/569081367.db2.gz DSOFQQKFZIXNMA-HXUWFJFHSA-N 1 0 445.510 4.469 50 0 IIAARO CCc1nc2c(c(=O)n1CC(=O)Nc1ccc(C(C)C)cc1)C[N@H+](Cc1ccccc1)CC2 ZINC000065153528 569111875 /nfs/dbraw/zinc/11/18/75/569111875.db2.gz NQXHYVPZPMLDPO-UHFFFAOYSA-N 1 0 444.579 4.126 50 0 IIAARO Cc1cc(-c2nnc(-c3ccccc3)o2)c(C)n1CC(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000065194876 569114814 /nfs/dbraw/zinc/11/48/14/569114814.db2.gz KIYUOIVPWQFPLM-UHFFFAOYSA-N 1 0 447.583 4.299 50 0 IIAARO CC1CC[NH+]([C@H](CNC(=O)c2ccc(-c3cccs3)[nH]c2=O)c2cccs2)CC1 ZINC000065589695 569139946 /nfs/dbraw/zinc/13/99/46/569139946.db2.gz YQQOUUPIUIEVMU-GOSISDBHSA-N 1 0 427.595 4.368 50 0 IIAARO COc1ccc([C@H]([NH2+]Cc2ccc(OC)nc2)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1 ZINC000170606807 569144612 /nfs/dbraw/zinc/14/46/12/569144612.db2.gz VBUBCNLMYHSBJS-UNMCSNQZSA-N 1 0 427.545 4.329 50 0 IIAARO Cc1coc2c1cc1c(C)c(CC(=O)NC[C@H]3CCC[N@@H+]4CCCC[C@@H]34)c(=O)oc1c2C ZINC000170613370 569146263 /nfs/dbraw/zinc/14/62/63/569146263.db2.gz IBKWTWBXROGHHK-GCJKJVERSA-N 1 0 436.552 4.388 50 0 IIAARO O=C(NCCSc1ccc(Cl)cc1)[C@H]1CCC[N@H+]1C1CCN(CC(F)(F)F)CC1 ZINC000089793776 569163998 /nfs/dbraw/zinc/16/39/98/569163998.db2.gz PVJAQEZGQOQIKP-GOSISDBHSA-N 1 0 449.970 4.039 50 0 IIAARO Cc1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc3c2cnn3C)c(C)c1 ZINC000017025956 569170993 /nfs/dbraw/zinc/17/09/93/569170993.db2.gz BAAAEDVTBASPMK-UHFFFAOYSA-N 1 0 427.556 4.046 50 0 IIAARO Nc1c2c(nn1-c1ccccc1)nc(NCC[NH+]1CCCCC1)nc2-c1cccc(F)c1 ZINC000037359132 569176998 /nfs/dbraw/zinc/17/69/98/569176998.db2.gz HWTLMRDCTRLMTP-UHFFFAOYSA-N 1 0 431.519 4.102 50 0 IIAARO CCOC(=O)C[C@H](NC(=O)N1CCC(C[NH+]2C[C@@H](C)C[C@H](C)C2)CC1)c1ccccc1 ZINC000037431962 569196163 /nfs/dbraw/zinc/19/61/63/569196163.db2.gz BDYBUTZKYMFESG-JTAQYXEDSA-N 1 0 429.605 4.080 50 0 IIAARO COCCN(C[C@@H]1C[N@H+](Cc2ccc(C)cc2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000037524394 569198623 /nfs/dbraw/zinc/19/86/23/569198623.db2.gz WHFMJHOYAPUAAH-ZCYQVOJMSA-N 1 0 426.576 4.481 50 0 IIAARO Cc1ccc(NC(=O)N2CCC3(CC2)C[C@@H]([NH+]2CCN(CC(C)C)CC2)CCO3)cc1C ZINC000581819782 569211576 /nfs/dbraw/zinc/21/15/76/569211576.db2.gz KSZLSZGSGGDULQ-DEOSSOPVSA-N 1 0 442.648 4.123 50 0 IIAARO C[NH+](C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(Br)c1 ZINC000002393131 569297999 /nfs/dbraw/zinc/29/79/99/569297999.db2.gz YSMDAMGVTZRZIU-LJQANCHMSA-N 1 0 441.325 4.052 50 0 IIAARO Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C[NH2+]CCc1nnc2ccccn21 ZINC000013109887 569310359 /nfs/dbraw/zinc/31/03/59/569310359.db2.gz DIVGMJGYAOUBAX-UHFFFAOYSA-N 1 0 429.355 4.230 50 0 IIAARO O=C(NCc1ccc(F)cc1)c1nnc(-c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)o1 ZINC000013364274 569314095 /nfs/dbraw/zinc/31/40/95/569314095.db2.gz WCECXGIQMBUTHA-UHFFFAOYSA-N 1 0 442.494 4.364 50 0 IIAARO CC[NH+](CC)CCn1c2ccccc2n(CCOc2ccc(Br)cc2)c1=N ZINC000020069482 569333314 /nfs/dbraw/zinc/33/33/14/569333314.db2.gz DXRZLTCZTACWRC-UHFFFAOYSA-N 1 0 431.378 4.106 50 0 IIAARO Cc1ccc2cc3cc(C(=O)NCCCN4CC[NH+](Cc5ccccc5)CC4)oc3nc2c1 ZINC000020209586 569356057 /nfs/dbraw/zinc/35/60/57/569356057.db2.gz GSJLSHANPCIGRL-UHFFFAOYSA-N 1 0 442.563 4.227 50 0 IIAARO COc1ccc(/C=C/C(=O)NCCCN2CCC([N@H+](C)[C@H]3CCCC[C@@H]3C)CC2)cc1 ZINC000020241366 569357893 /nfs/dbraw/zinc/35/78/93/569357893.db2.gz YDSMCGCCFXJMPY-FUVYDJMUSA-N 1 0 427.633 4.190 50 0 IIAARO COc1ccc([C@@H]2C3=C(NCC[NH+]=C3c3ccccc3)C(=O)N2c2ccccc2)cc1OC ZINC000095101395 569358207 /nfs/dbraw/zinc/35/82/07/569358207.db2.gz ANUOAPLVTHBNOG-AREMUKBSSA-N 1 0 439.515 4.138 50 0 IIAARO Cc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[NH+]2[C@H](C)CCC[C@H]2C)cc1 ZINC000020683332 569374971 /nfs/dbraw/zinc/37/49/71/569374971.db2.gz FVGJNHJULDYXNX-DNRQZRRGSA-N 1 0 433.596 4.461 50 0 IIAARO CCN(C(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O)[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000095942681 569375540 /nfs/dbraw/zinc/37/55/40/569375540.db2.gz OIKVKTRDLRYAOV-HSZRJFAPSA-N 1 0 448.542 4.164 50 0 IIAARO CCN(C(=O)Nc1cc(Cl)ccc1N1CCOCC1)[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000095942388 569375594 /nfs/dbraw/zinc/37/55/94/569375594.db2.gz PARVRVPTSHBABC-OAQYLSRUSA-N 1 0 442.991 4.305 50 0 IIAARO CC(C)[NH2+]C[C@@H](O)C[C@]1(c2ccccc2)C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000096028166 569380895 /nfs/dbraw/zinc/38/08/95/569380895.db2.gz IIVNNPIJYWKFSK-RPLLCQBOSA-N 1 0 427.548 4.125 50 0 IIAARO C[C@@H]([NH2+]CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccc(-c2ccccc2)cc1 ZINC000096316532 569392731 /nfs/dbraw/zinc/39/27/31/569392731.db2.gz DYUXDNCVYRXHQB-NLFFAJNJSA-N 1 0 448.588 4.225 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](C(C)C)[NH2+][C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000057140671 569429769 /nfs/dbraw/zinc/42/97/69/569429769.db2.gz ZUGIJNRMGOMXBI-JLDZCNIISA-N 1 0 448.350 4.422 50 0 IIAARO Cc1ccc([C@@H]2C[N@H+](Cc3cccn3C)C[C@H]2CN2CCN(c3ccccc3)CC2)cc1 ZINC000230144575 569439456 /nfs/dbraw/zinc/43/94/56/569439456.db2.gz IFCGKIDDASYPJS-NAKRPHOHSA-N 1 0 428.624 4.371 50 0 IIAARO CN(C(=O)c1cc2cc(Br)cc(Br)c2o1)C1CC[NH+](C)CC1 ZINC000003180201 569441337 /nfs/dbraw/zinc/44/13/37/569441337.db2.gz GAJKVTKAIWCFAQ-UHFFFAOYSA-N 1 0 430.140 4.124 50 0 IIAARO C[NH+](C)Cc1ccc(-c2ccccc2CNC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)cc1 ZINC000031077707 569453178 /nfs/dbraw/zinc/45/31/78/569453178.db2.gz HWMOQDXQLDJIOP-QFIPXVFZSA-N 1 0 445.538 4.224 50 0 IIAARO O=S(=O)(NCc1ccccc1C[NH+]1CCCC1)c1ccc(Br)cc1Cl ZINC000031075352 569453180 /nfs/dbraw/zinc/45/31/80/569453180.db2.gz BPAQIYCZUWBZQH-UHFFFAOYSA-N 1 0 443.794 4.177 50 0 IIAARO CCOC(=O)c1ccc(NC(=S)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000004185361 569460765 /nfs/dbraw/zinc/46/07/65/569460765.db2.gz LLISBPCTJRGUKD-UHFFFAOYSA-N 1 0 427.614 4.147 50 0 IIAARO CCN(Cc1ccc2c(c1)OCO2)C(=O)C[N@@H+]1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000008727693 569472336 /nfs/dbraw/zinc/47/23/36/569472336.db2.gz XAXMQRQCOXLEMQ-GOSISDBHSA-N 1 0 437.565 4.253 50 0 IIAARO C[C@@H](CC[NH+]1CCN(c2ccccc2)CC1)NC(=O)c1csc(-c2ccsc2)n1 ZINC000040092563 569487466 /nfs/dbraw/zinc/48/74/66/569487466.db2.gz IPXXKPDEIRJFHY-KRWDZBQOSA-N 1 0 426.611 4.202 50 0 IIAARO C[C@@H]1CCCC[N@@H+]1Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000040119461 569489331 /nfs/dbraw/zinc/48/93/31/569489331.db2.gz YFWFUCZLDOQPMZ-LJQANCHMSA-N 1 0 441.597 4.098 50 0 IIAARO CC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)CC1CC1 ZINC000245279153 569501998 /nfs/dbraw/zinc/50/19/98/569501998.db2.gz FKTPIQFLWJFSKO-NFBKMPQASA-N 1 0 442.625 4.044 50 0 IIAARO COCC(=O)N(CC(C)C)C[C@@H]1C[N@H+](Cc2cccs2)C[C@H]1c1cccc(OC)c1 ZINC000245328311 569503864 /nfs/dbraw/zinc/50/38/64/569503864.db2.gz MWXVFKPXFQXFIP-REWPJTCUSA-N 1 0 430.614 4.103 50 0 IIAARO COc1ccc(OC)c2sc(N(CCC[NH+](C)C)C(=O)c3c(F)cccc3F)nc21 ZINC000009151938 569507662 /nfs/dbraw/zinc/50/76/62/569507662.db2.gz ZXFFDABQPPBAJO-UHFFFAOYSA-N 1 0 435.496 4.190 50 0 IIAARO Cc1c(C)n(CCC[NH+](C)C)c2ncn3nc(-c4ccccc4Br)nc3c12 ZINC000009410292 569531312 /nfs/dbraw/zinc/53/13/12/569531312.db2.gz SHEIQTHSQDXKOG-UHFFFAOYSA-N 1 0 427.350 4.077 50 0 IIAARO COc1ccc(-n2cc(C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)c3ccccc3c2=O)cc1 ZINC000009433724 569534607 /nfs/dbraw/zinc/53/46/07/569534607.db2.gz DWSAMPRXQMKWTI-PMACEKPBSA-N 1 0 447.579 4.097 50 0 IIAARO CC[NH+](CC)CCN(C(=O)Cc1ccc2c(c1)OCO2)c1nc2c(cc(F)cc2F)s1 ZINC000009521037 569544431 /nfs/dbraw/zinc/54/44/31/569544431.db2.gz HHWBUBGJCBVLNL-UHFFFAOYSA-N 1 0 447.507 4.221 50 0 IIAARO COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)c3ccccc3SC)nc21 ZINC000009707983 569561750 /nfs/dbraw/zinc/56/17/50/569561750.db2.gz LWTLFIUNTQIVLR-UHFFFAOYSA-N 1 0 431.583 4.244 50 0 IIAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1cn(Cc2ccccc2)nc1-c1cccnc1 ZINC000009767276 569566899 /nfs/dbraw/zinc/56/68/99/569566899.db2.gz XPFHNQXAXTXSSS-QHCPKHFHSA-N 1 0 441.535 4.153 50 0 IIAARO Cc1ccc2c(c1)-c1c(cnn1CC(=O)NCCC[N@H+](Cc1ccco1)C1CCCC1)CO2 ZINC000009777074 569567112 /nfs/dbraw/zinc/56/71/12/569567112.db2.gz AXDZJCZELCQVIM-UHFFFAOYSA-N 1 0 448.567 4.295 50 0 IIAARO C[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1CCCCCC1 ZINC000009885501 569572876 /nfs/dbraw/zinc/57/28/76/569572876.db2.gz OBSCOZYZQVOAIK-UHFFFAOYSA-N 1 0 442.025 4.108 50 0 IIAARO CCOc1ccc([C@H](c2c(O)cc(C)n(CC)c2=O)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022697296 122363937 /nfs/dbraw/zinc/36/39/37/122363937.db2.gz ZHOBYXLDALRDKT-AREMUKBSSA-N 1 0 447.579 4.193 50 0 IIAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)c1cc2c(s1)-c1ccccc1OC2 ZINC000008603811 132286751 /nfs/dbraw/zinc/28/67/51/132286751.db2.gz SYFHXKUERBFRAL-UHFFFAOYSA-N 1 0 433.577 4.250 50 0 IIAARO C[C@H](c1nccs1)N1C(=O)c2cccc(N3CC[NH+](C4CCCCCC4)CC3)c2C1=O ZINC000011787376 132339841 /nfs/dbraw/zinc/33/98/41/132339841.db2.gz ILGYTTZKVPPRNY-QGZVFWFLSA-N 1 0 438.597 4.345 50 0 IIAARO CC(=O)N[C@H](CC(C)C)c1nnc2n1CC[N@@H+](CC(c1ccccc1)c1ccccc1)CC2 ZINC000012130971 519697733 /nfs/dbraw/zinc/69/77/33/519697733.db2.gz LUTAUWIHFRRNRU-RUZDIDTESA-N 1 0 445.611 4.192 50 0 IIAARO CC(C)[C@@H]([NH2+]CC(=O)NCCc1nc2ccccc2s1)c1ccc2c(c1)OCCCO2 ZINC000016695796 519798800 /nfs/dbraw/zinc/79/88/00/519798800.db2.gz ZDWGNGPMJNJDPL-XMMPIXPASA-N 1 0 439.581 4.103 50 0 IIAARO CC(C)c1nc(CNCc2ccc(OC[C@@H](O)C[N@H+](C)Cc3ccccc3)cc2)cs1 ZINC000012704799 519863947 /nfs/dbraw/zinc/86/39/47/519863947.db2.gz CKVWESMYPLAJIR-QHCPKHFHSA-N 1 0 439.625 4.428 50 0 IIAARO CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)[C@H]2CCC[N@@H+](C(C)C)C2)CC1 ZINC000012757152 520457191 /nfs/dbraw/zinc/45/71/91/520457191.db2.gz BDKZTZNCZILFNN-QHCPKHFHSA-N 1 0 428.617 4.302 50 0 IIAARO CCOC(=O)C1(Cc2cccc(OC)c2)CC[NH+](Cc2cccn2-c2ccccn2)CC1 ZINC000012300092 520464736 /nfs/dbraw/zinc/46/47/36/520464736.db2.gz CNAAWJILCUXOTJ-UHFFFAOYSA-N 1 0 433.552 4.269 50 0 IIAARO CC[NH+](CC)[C@H](CNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)CC(C)C ZINC000012632537 520869194 /nfs/dbraw/zinc/86/91/94/520869194.db2.gz CSXPIVVAGXIOAN-HNNXBMFYSA-N 1 0 445.917 4.468 50 0 IIAARO CC[NH+](CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C(C)C)C1 ZINC000012454823 520872909 /nfs/dbraw/zinc/87/29/09/520872909.db2.gz REVUDNLOADPHIZ-KRWDZBQOSA-N 1 0 438.601 4.071 50 0 IIAARO CCOc1ccc(C[N@H+](CC)C[C@@H]2CCCN(CCc3cccc(F)c3)C2)cc1CO ZINC000012386212 520965980 /nfs/dbraw/zinc/96/59/80/520965980.db2.gz BIHWMLFAVTXFRB-QHCPKHFHSA-N 1 0 428.592 4.493 50 0 IIAARO CC1CCN(c2nnc(-n3cccc3CN3CC[NH+](C4CCCCC4)CC3)s2)CC1 ZINC000020576378 521051257 /nfs/dbraw/zinc/05/12/57/521051257.db2.gz LXYPCXREEIBXLW-UHFFFAOYSA-N 1 0 428.650 4.015 50 0 IIAARO CCOc1ccccc1NC(=O)Nc1ccc(C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000035598052 521541991 /nfs/dbraw/zinc/54/19/91/521541991.db2.gz YSXHYIYUKAZDGA-UHFFFAOYSA-N 1 0 431.540 4.447 50 0 IIAARO CC[NH+]1CCN(CCOc2ccc3c(C)c(-c4ccc(Cl)cc4)c(=O)oc3c2)CC1 ZINC000020591672 521684068 /nfs/dbraw/zinc/68/40/68/521684068.db2.gz GQKBNHOLKPYZGP-UHFFFAOYSA-N 1 0 426.944 4.438 50 0 IIAARO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)Cc2ccc(Br)cc2)CC1 ZINC000012609407 521698748 /nfs/dbraw/zinc/69/87/48/521698748.db2.gz IPSNUMJCZYXPGQ-UHFFFAOYSA-N 1 0 436.781 4.426 50 0 IIAARO COC(=O)c1ccc(C[NH+]2CCC(CCC(=O)Nc3ccc(OC)cc3OC)CC2)cc1 ZINC000012430681 522007375 /nfs/dbraw/zinc/00/73/75/522007375.db2.gz FNIQJHAEQHYQNU-UHFFFAOYSA-N 1 0 440.540 4.121 50 0 IIAARO COc1cc(C(=O)N(CCC[NH+](C)C)c2nc3c(cccc3C)s2)cc(OC)c1OC ZINC000012140964 522063748 /nfs/dbraw/zinc/06/37/48/522063748.db2.gz IQVUJVNLVLKTDV-UHFFFAOYSA-N 1 0 443.569 4.229 50 0 IIAARO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000012855551 522081777 /nfs/dbraw/zinc/08/17/77/522081777.db2.gz KSSKCUHLYVQVHO-UHFFFAOYSA-N 1 0 429.520 4.144 50 0 IIAARO CCc1[nH]nc(C(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](Cc3ccccc3C)CC2)c1C ZINC000012197823 522130038 /nfs/dbraw/zinc/13/00/38/522130038.db2.gz MVGKXOQXJCHCSB-QHCPKHFHSA-N 1 0 438.616 4.122 50 0 IIAARO COCc1ccc(C(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](Cc3ccccc3C)CC2)o1 ZINC000012207453 522944525 /nfs/dbraw/zinc/94/45/25/522944525.db2.gz PCFJNOAZSAQWFG-QHCPKHFHSA-N 1 0 440.584 4.268 50 0 IIAARO C[N@@H+](Cc1cc2ccc(Cl)cc2n(Cc2ccccn2)c1=O)C[C@H](O)c1ccccc1 ZINC000020600849 523185123 /nfs/dbraw/zinc/18/51/23/523185123.db2.gz NCOIHVQXDDVYOU-DEOSSOPVSA-N 1 0 433.939 4.264 50 0 IIAARO CCn1nc(C)c(C[N@@H+]2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1C ZINC000020906335 523640341 /nfs/dbraw/zinc/64/03/41/523640341.db2.gz RVZLDVHIPVOFGG-QFIPXVFZSA-N 1 0 449.565 4.325 50 0 IIAARO COCCN(CC1CC[NH+](Cc2ccccc2F)CC1)C(=O)c1ccc(C(C)=O)cc1 ZINC000012718714 523687658 /nfs/dbraw/zinc/68/76/58/523687658.db2.gz VSZWCOKGGGHOAP-UHFFFAOYSA-N 1 0 426.532 4.029 50 0 IIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1cccc(F)c1)C(c1ccc(Cl)cc1)=N2 ZINC000035372759 523787775 /nfs/dbraw/zinc/78/77/75/523787775.db2.gz DTEBMJROLZZSEN-UHFFFAOYSA-N 1 0 444.963 4.474 50 0 IIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1Cl)C(c1ccc(F)cc1)=N2 ZINC000035372681 523788996 /nfs/dbraw/zinc/78/89/96/523788996.db2.gz DMJZYUIVUUKIKH-UHFFFAOYSA-N 1 0 444.963 4.474 50 0 IIAARO COc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)CSc3ccc(F)cc3)nc21 ZINC000012342184 523797835 /nfs/dbraw/zinc/79/78/35/523797835.db2.gz DGVMFRMMKDRHKF-UHFFFAOYSA-N 1 0 433.574 4.439 50 0 IIAARO COCC[NH+]1CCC(CN(C)Cc2nc(C3(c4ccc(C)cc4)CCCC3)no2)CC1 ZINC000012587666 523813038 /nfs/dbraw/zinc/81/30/38/523813038.db2.gz SZUZCUYVZGKNTC-UHFFFAOYSA-N 1 0 426.605 4.028 50 0 IIAARO COc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c(F)c1 ZINC000012705196 524027805 /nfs/dbraw/zinc/02/78/05/524027805.db2.gz URAFGUMTUXLYAU-SFHVURJKSA-N 1 0 444.547 4.160 50 0 IIAARO C[C@H]1CCC[N@H+](CCCNC(=O)COc2ccccc2-c2nnc(-c3ccccc3)o2)C1 ZINC000021915662 524088569 /nfs/dbraw/zinc/08/85/69/524088569.db2.gz FXOXCYQSHFZVEL-IBGZPJMESA-N 1 0 434.540 4.021 50 0 IIAARO C[C@H](CCc1ccc(O)cc1)[NH+]1CCC2(C[C@@H]2C(=O)N2CCN(c3ccccc3)CC2)CC1 ZINC000014988969 524229544 /nfs/dbraw/zinc/22/95/44/524229544.db2.gz XGANWPVBDRBNTQ-ATIYNZHBSA-N 1 0 447.623 4.164 50 0 IIAARO C[C@@H](CCn1cccn1)[NH2+]Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn21 ZINC000012446953 524551838 /nfs/dbraw/zinc/55/18/38/524551838.db2.gz ZWRPIEKLALQDQP-SFHVURJKSA-N 1 0 442.995 4.159 50 0 IIAARO COc1ccccc1[C@H](CNC(=O)[C@@H](C)Oc1ccc(Br)cc1)[NH+]1CCCC1 ZINC000012906006 524789824 /nfs/dbraw/zinc/78/98/24/524789824.db2.gz YKXUMMJOPRMUNO-UZLBHIALSA-N 1 0 447.373 4.178 50 0 IIAARO Cc1ccc(N2C(=O)C[C@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000022807048 524922469 /nfs/dbraw/zinc/92/24/69/524922469.db2.gz KKOLPWNHOANHJE-VWLOTQADSA-N 1 0 439.559 4.034 50 0 IIAARO COc1ccc([C@@H](CNC(=O)C2=C(c3ccccc3)SCCO2)[NH+]2CCCCC2)cc1 ZINC000020729785 525182814 /nfs/dbraw/zinc/18/28/14/525182814.db2.gz CXPCRDVOBHOJHZ-JOCHJYFZSA-N 1 0 438.593 4.471 50 0 IIAARO C[C@]1(C2CC[NH+](Cc3cc4ccccc4o3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O ZINC000012213192 525239504 /nfs/dbraw/zinc/23/95/04/525239504.db2.gz ACRUXTXGDBUXKW-HHHXNRCGSA-N 1 0 443.547 4.123 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)[NH+]2CCCC2)cc1 ZINC000012681106 525358702 /nfs/dbraw/zinc/35/87/02/525358702.db2.gz SYZIKXOAWZSJDO-DEOSSOPVSA-N 1 0 447.583 4.465 50 0 IIAARO C[C@@H](NC(=S)Nc1cccc(Br)c1)[C@H](c1ccccc1)N1CC[NH+](C)CC1 ZINC000022031417 525386063 /nfs/dbraw/zinc/38/60/63/525386063.db2.gz SVUPCISOJZVYMW-OXQOHEQNSA-N 1 0 447.446 4.113 50 0 IIAARO Cc1cnc(CNC(=O)c2ccc(OC3CC[NH+](CC(C)(C)C)CC3)c(Cl)c2)cn1 ZINC000012315517 526034486 /nfs/dbraw/zinc/03/44/86/526034486.db2.gz LBIYEKAEFQHBER-UHFFFAOYSA-N 1 0 430.980 4.258 50 0 IIAARO COc1cccc(N2CCC([N@@H+]3CCC[C@@H](N4CCN(c5ccccc5C)CC4)C3)CC2)c1 ZINC000020539347 526142567 /nfs/dbraw/zinc/14/25/67/526142567.db2.gz OCGVDWPACUPGGL-AREMUKBSSA-N 1 0 448.655 4.259 50 0 IIAARO COc1cccc(OCc2cc(C(=O)NCC3([NH+]4CCCCC4)CCCCC3)no2)c1 ZINC000012595516 526236622 /nfs/dbraw/zinc/23/66/22/526236622.db2.gz SZNRNBAOCHVIBR-UHFFFAOYSA-N 1 0 427.545 4.181 50 0 IIAARO O=C(CC[C@H]1CCC[N@@H+](Cc2ccc(F)c(F)c2)C1)N1CCN(Cc2ccccc2)CC1 ZINC000012432393 526569847 /nfs/dbraw/zinc/56/98/47/526569847.db2.gz GXVPDWJKFZMJJU-JOCHJYFZSA-N 1 0 441.566 4.301 50 0 IIAARO O=C1CCCCN1CC[NH2+]Cc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl ZINC000012573630 526972279 /nfs/dbraw/zinc/97/22/79/526972279.db2.gz AKNDAIJLDBAXDO-UHFFFAOYSA-N 1 0 426.923 4.434 50 0 IIAARO O=C(Nc1c(F)c(F)cc(F)c1F)c1cnn(-c2cccc(F)c2)c1C1CC[NH2+]CC1 ZINC000020941278 527090791 /nfs/dbraw/zinc/09/07/91/527090791.db2.gz YWMQGEKWCQRZBL-UHFFFAOYSA-N 1 0 436.384 4.287 50 0 IIAARO O=C(Cc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2cccn2-c2ccccn2)CC1 ZINC000012306703 527284062 /nfs/dbraw/zinc/28/40/62/527284062.db2.gz QYVMDMKRNIJIPO-UHFFFAOYSA-N 1 0 440.551 4.087 50 0 IIAARO O=c1c(C[NH2+]Cc2ccc3c(c2)OCO3)cc2ccc(F)cc2n1CCc1ccccc1 ZINC000012181967 527450980 /nfs/dbraw/zinc/45/09/80/527450980.db2.gz IBWRLXCUHTWUQO-UHFFFAOYSA-N 1 0 430.479 4.402 50 0 IIAARO O=c1c(C[NH2+]C[C@H]2COc3ccccc3O2)cc2ccc(Cl)cc2n1Cc1ccccn1 ZINC000015001442 527451044 /nfs/dbraw/zinc/45/10/44/527451044.db2.gz OAHTUAVYEYWAEO-NRFANRHFSA-N 1 0 447.922 4.028 50 0 IIAARO O=c1cc(CN2CC[NH+](Cc3ccccc3)CC2)c2cc(O)c(-c3ccccc3)cc2o1 ZINC000020502605 527478151 /nfs/dbraw/zinc/47/81/51/527478151.db2.gz ODDGRCOUDBKCBY-UHFFFAOYSA-N 1 0 426.516 4.483 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21 ZINC000022407058 527530289 /nfs/dbraw/zinc/53/02/89/527530289.db2.gz AODQPNYWAZRQLT-LOSJGSFVSA-N 1 0 445.607 4.163 50 0 IIAARO Cn1ncc2c1nc(N1CC[NH+](C3CCCCC3)CC1)nc2NCc1ccccc1Cl ZINC000021929212 527581483 /nfs/dbraw/zinc/58/14/83/527581483.db2.gz OREMXWZCXXFWDR-UHFFFAOYSA-N 1 0 439.995 4.084 50 0 IIAARO Cn1ncc2c1nc(NC1CC[NH+](Cc3ccccc3)CC1)nc2Nc1ccc(F)cc1 ZINC000021928557 527582938 /nfs/dbraw/zinc/58/29/38/527582938.db2.gz LNAZEDIMWGMNPR-UHFFFAOYSA-N 1 0 431.519 4.323 50 0 IIAARO O=C(NCC1CC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000035871209 527596624 /nfs/dbraw/zinc/59/66/24/527596624.db2.gz VWOUUVXVJDQPNA-GMAHTHKFSA-N 1 0 443.513 4.095 50 0 IIAARO FC(F)(F)c1cccc(N2CCN([C@H]3CCC[N@H+](Cc4ccc5nonc5c4)C3)CC2)c1 ZINC000020907224 527685559 /nfs/dbraw/zinc/68/55/59/527685559.db2.gz CPMNBWAOYAQANL-FQEVSTJZSA-N 1 0 445.489 4.028 50 0 IIAARO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cc3cnn(C(C)C)c3nc2C)CC1 ZINC000010237654 535746756 /nfs/dbraw/zinc/74/67/56/535746756.db2.gz QXVGRGBSPXUPAX-UHFFFAOYSA-N 1 0 440.979 4.368 50 0 IIAARO C/C=C/c1ccc(OC[C@@H](O)C[N@@H+](C)Cc2ccc(OC(F)F)c(OC)c2)c(OC)c1 ZINC000009585707 555591794 /nfs/dbraw/zinc/59/17/94/555591794.db2.gz ZYMYUMITYWHVDK-QWNKOJSDSA-N 1 0 437.483 4.210 50 0 IIAARO Cc1ccc(N(C[C@H](O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c2ccccc2)cc1 ZINC000002208446 555758026 /nfs/dbraw/zinc/75/80/26/555758026.db2.gz QUAOUNGODPVTST-HSZRJFAPSA-N 1 0 432.630 4.165 50 0 IIAARO O=C(C1CCCC1)N1C[C@H](C[NH+]2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1 ZINC000034697677 555811151 /nfs/dbraw/zinc/81/11/51/555811151.db2.gz OXNOJVNGVJYKQR-JYFHCDHNSA-N 1 0 435.587 4.380 50 0 IIAARO C[NH+](C)CCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1ccccc1 ZINC000002890447 555859624 /nfs/dbraw/zinc/85/96/24/555859624.db2.gz IFDQTFHJXVXPEW-IBGZPJMESA-N 1 0 441.325 4.052 50 0 IIAARO CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1CN(Cc1cccnc1)C(C)C ZINC000034836832 555914555 /nfs/dbraw/zinc/91/45/55/555914555.db2.gz PWQCIXGTLXVUFK-UHFFFAOYSA-N 1 0 446.643 4.382 50 0 IIAARO CCc1ccc2nc(N3CCC(C(=O)NCC[N@H+](C)Cc4ccccc4)CC3)sc2c1 ZINC000004757401 556009760 /nfs/dbraw/zinc/00/97/60/556009760.db2.gz KMFYXRULBYVKFQ-UHFFFAOYSA-N 1 0 436.625 4.323 50 0 IIAARO CCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000002704251 556123621 /nfs/dbraw/zinc/12/36/21/556123621.db2.gz QXNAVMIBCPMVEE-HSZRJFAPSA-N 1 0 434.536 4.305 50 0 IIAARO CC1(C)CC(NC(=O)c2cnn3c2nc(-c2ccco2)cc3C(F)(F)F)CC(C)(C)[NH2+]1 ZINC000002781454 556138024 /nfs/dbraw/zinc/13/80/24/556138024.db2.gz RQVHYJIIOPNCEB-UHFFFAOYSA-N 1 0 435.450 4.047 50 0 IIAARO COc1ccc(C=C2NC(=S)N(c3ccc(F)cc3)C2=O)cc1C[NH+]1CCSCC1 ZINC000002804505 556143052 /nfs/dbraw/zinc/14/30/52/556143052.db2.gz BSOXEXPLCWUXTF-CPNJWEJPSA-N 1 0 443.569 4.057 50 0 IIAARO CCc1ccc([C@@H](CNC(=O)CSc2ncnc3sc(C)c(C)c32)[NH+](C)C)cc1 ZINC000032732780 556305562 /nfs/dbraw/zinc/30/55/62/556305562.db2.gz YIEJVCSURXTTNF-GOSISDBHSA-N 1 0 428.627 4.382 50 0 IIAARO COc1ccc(CNC(=O)c2cc(OC)ccc2OC2CC[NH+](C3CCCC3)CC2)cc1 ZINC000011699657 556347208 /nfs/dbraw/zinc/34/72/08/556347208.db2.gz LXOCBVYHKJPYQB-UHFFFAOYSA-N 1 0 438.568 4.420 50 0 IIAARO CC(C)c1ccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 ZINC000011782206 556351007 /nfs/dbraw/zinc/35/10/07/556351007.db2.gz OZMMAFGQGISWLS-NRFANRHFSA-N 1 0 445.611 4.270 50 0 IIAARO COc1cc(O)ccc1C[NH+]1CCC2(C[C@H]2C(=O)N2CC=C(c3ccccc3)CC2)CC1 ZINC000011783604 556351744 /nfs/dbraw/zinc/35/17/44/556351744.db2.gz GUJMFXLLKJQWPI-DEOSSOPVSA-N 1 0 432.564 4.319 50 0 IIAARO Cc1ccccc1C(=O)N[C@H](C)c1nnc2n1CC[N@@H+](Cc1cc3ccccc3s1)CC2 ZINC000011814448 556357628 /nfs/dbraw/zinc/35/76/28/556357628.db2.gz YIHVIMNWQXNXHE-GOSISDBHSA-N 1 0 445.592 4.351 50 0 IIAARO COc1ccc(-c2n[nH]cc2CN(C)C[C@@H]2CCC[N@H+](CCc3ccccc3OC)C2)cc1 ZINC000011819703 556361583 /nfs/dbraw/zinc/36/15/83/556361583.db2.gz LELLUXQOOMUSBO-NRFANRHFSA-N 1 0 448.611 4.480 50 0 IIAARO Cc1cccc(CNC(=O)[C@H]2CC23CC[NH+](Cc2cnc(-c4ccccc4)s2)CC3)n1 ZINC000011840818 556365125 /nfs/dbraw/zinc/36/51/25/556365125.db2.gz LVVBEEGTBWBDSB-JOCHJYFZSA-N 1 0 432.593 4.432 50 0 IIAARO COc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3ccccc3OC)C2)c(OC)c1 ZINC000011841947 556365454 /nfs/dbraw/zinc/36/54/54/556365454.db2.gz UGLQHBPBGUJBJY-LJQANCHMSA-N 1 0 426.557 4.021 50 0 IIAARO CCCC[N@H+](C)[C@@H]1CCc2c(sc3ncn(CCc4cccc(OC)c4)c(=O)c32)C1 ZINC000011909380 556374664 /nfs/dbraw/zinc/37/46/64/556374664.db2.gz RHGGYSAGVZFSHB-GOSISDBHSA-N 1 0 425.598 4.299 50 0 IIAARO COc1ncccc1C(=O)N(Cc1cccnc1)CC1CC[NH+](Cc2ccccc2C)CC1 ZINC000011937015 556379208 /nfs/dbraw/zinc/37/92/08/556379208.db2.gz JGDJBUGYOMBHKQ-UHFFFAOYSA-N 1 0 444.579 4.348 50 0 IIAARO COC(=O)C1CC[NH+](Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CC1 ZINC000011955107 556380682 /nfs/dbraw/zinc/38/06/82/556380682.db2.gz PGJOMDZHKQOVSU-UHFFFAOYSA-N 1 0 437.515 4.380 50 0 IIAARO O=C(CNC(=O)CC12CC3CC(CC(C3)C1)C2)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000014199988 556390592 /nfs/dbraw/zinc/39/05/92/556390592.db2.gz VEIITACPVIULCX-UHFFFAOYSA-N 1 0 437.628 4.011 50 0 IIAARO COc1ccc(C[NH+]2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)cc1 ZINC000012040321 556390846 /nfs/dbraw/zinc/39/08/46/556390846.db2.gz QVYIIZWKWPYGLL-SANMLTNESA-N 1 0 446.595 4.024 50 0 IIAARO COC(=O)c1ccc(C[NH+]2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)cc1 ZINC000012050072 556392118 /nfs/dbraw/zinc/39/21/18/556392118.db2.gz UYCSQLDPJOQBKV-UHFFFAOYSA-N 1 0 428.960 4.435 50 0 IIAARO CC(=O)Nc1cccc(C(=O)N(C)C[C@H]2CCC[N@H+](CCc3ccc(Cl)cc3)C2)c1 ZINC000012056846 556394475 /nfs/dbraw/zinc/39/44/75/556394475.db2.gz WSEHLDBPOUTHGM-HXUWFJFHSA-N 1 0 427.976 4.325 50 0 IIAARO CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](C[C@@H]1CC=CCC1)CC2 ZINC000014531128 556420426 /nfs/dbraw/zinc/42/04/26/556420426.db2.gz OIADYALVVVNBFT-HSZRJFAPSA-N 1 0 438.616 4.125 50 0 IIAARO Cc1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CC(C)C)cc1C ZINC000014532690 556421202 /nfs/dbraw/zinc/42/12/02/556421202.db2.gz OCERPJODOBPLNZ-UHFFFAOYSA-N 1 0 434.584 4.153 50 0 IIAARO C[N@H+](CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)[C@@H]1CCCc2ccccc21 ZINC000027906666 556434875 /nfs/dbraw/zinc/43/48/75/556434875.db2.gz FCODSWXMOYDNTN-QUCCMNQESA-N 1 0 431.458 4.302 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc(OC[C@H]3CCCO3)cc2)[NH+]2CCCCC2)cc1 ZINC000013102364 556460999 /nfs/dbraw/zinc/46/09/99/556460999.db2.gz VCILNCSXWNKIIX-JWQCQUIFSA-N 1 0 438.568 4.210 50 0 IIAARO CCOC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)CC1 ZINC000014954317 556461562 /nfs/dbraw/zinc/46/15/62/556461562.db2.gz FNTBBUVXBBQAOG-IBGZPJMESA-N 1 0 425.529 4.218 50 0 IIAARO C[NH+](C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1ccncc1 ZINC000014969081 556466375 /nfs/dbraw/zinc/46/63/75/556466375.db2.gz GIHCDXMITDKSSJ-UHFFFAOYSA-N 1 0 432.549 4.115 50 0 IIAARO Cc1ncc(C[NH+]2CCC(Oc3cccc(C(=O)NCCc4ccccc4)c3)CC2)s1 ZINC000014970473 556466846 /nfs/dbraw/zinc/46/68/46/556466846.db2.gz YBSJSIAZYXPRCB-UHFFFAOYSA-N 1 0 435.593 4.467 50 0 IIAARO CCOCc1cc(C[N@@H+]2CCC[C@H](C(=O)c3ccc(OC)c(OC)c3)C2)ccc1OC ZINC000014973748 556467808 /nfs/dbraw/zinc/46/78/08/556467808.db2.gz PUQOKVBXGZGCGM-FQEVSTJZSA-N 1 0 427.541 4.344 50 0 IIAARO COc1ccc2cc(CN(C)C(=O)C[NH+]3CCC([C@H](O)c4ccccc4)CC3)ccc2c1 ZINC000029478381 556476020 /nfs/dbraw/zinc/47/60/20/556476020.db2.gz WJORFSWCTKRJTQ-HHHXNRCGSA-N 1 0 432.564 4.252 50 0 IIAARO Cc1c(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)sc2ncnc(NCc3ccco3)c12 ZINC000014996665 556478309 /nfs/dbraw/zinc/47/83/09/556478309.db2.gz BOCGEDRTGDZFAN-GOSISDBHSA-N 1 0 447.564 4.209 50 0 IIAARO COC(=O)c1sc2nc(C[NH+]3CCCC3)ccc2c1NC(=O)/C=C/c1cccc(F)c1 ZINC000015003103 556480376 /nfs/dbraw/zinc/48/03/76/556480376.db2.gz DJVJSMBMHGBUQH-JXMROGBWSA-N 1 0 439.512 4.470 50 0 IIAARO Cc1ccc(CN2CC[C@H]([NH+]3CCN(c4nc5ccccc5s4)CC3)CCC2=O)cc1 ZINC000015003164 556480925 /nfs/dbraw/zinc/48/09/25/556480925.db2.gz ADIFSPPRFDOTON-OAQYLSRUSA-N 1 0 434.609 4.308 50 0 IIAARO COc1ccc(OC)c(NC(=O)N(C)C[C@H]2CCC[N@H+](CCc3ccccc3OC)C2)c1 ZINC000015073110 556497441 /nfs/dbraw/zinc/49/74/41/556497441.db2.gz BZQOQRRKNJXPSI-LJQANCHMSA-N 1 0 441.572 4.131 50 0 IIAARO COc1ccc(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2c3cccc2Cl)cc1 ZINC000013592348 556530421 /nfs/dbraw/zinc/53/04/21/556530421.db2.gz GJKGMNFYICOOEJ-HOSQHVHZSA-N 1 0 427.932 4.159 50 0 IIAARO Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)[N@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1C ZINC000016001238 556572634 /nfs/dbraw/zinc/57/26/34/556572634.db2.gz FYLCRYPUYAAHSU-AFXVXQJMSA-N 1 0 428.532 4.434 50 0 IIAARO CCc1c(C)sc(NC(=S)NC2CC[NH+](Cc3ccccc3)CC2)c1C(=O)OC ZINC000016361131 556602337 /nfs/dbraw/zinc/60/23/37/556602337.db2.gz GUCGBCDYLMXYAX-UHFFFAOYSA-N 1 0 431.627 4.357 50 0 IIAARO COc1cccc(-c2nn(C)c3sc(C(=O)NCCC[NH+]4CCC(C)CC4)cc23)c1 ZINC000005007109 556620341 /nfs/dbraw/zinc/62/03/41/556620341.db2.gz ZURNAONFDDRJOB-UHFFFAOYSA-N 1 0 426.586 4.162 50 0 IIAARO CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@@H]2CCCCC[N@H+]2C)C3)s1 ZINC000039447083 556628663 /nfs/dbraw/zinc/62/86/63/556628663.db2.gz SIYDXNJPITUCCD-MJGOQNOKSA-N 1 0 430.545 4.051 50 0 IIAARO CCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2cccc(Oc3ccccc3)c2)CN1Cc1ccccc1 ZINC000039550846 556629407 /nfs/dbraw/zinc/62/94/07/556629407.db2.gz VNVOXSDGGNBZLT-OZXSUGGESA-N 1 0 429.564 4.348 50 0 IIAARO COc1ccc([C@@H]2C[N@H+](Cc3cccn3C)C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000248157305 556669815 /nfs/dbraw/zinc/66/98/15/556669815.db2.gz WATQNWWNWFVCAS-HOFKKMOUSA-N 1 0 449.570 4.437 50 0 IIAARO Cc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1 ZINC000055060755 556733133 /nfs/dbraw/zinc/73/31/33/556733133.db2.gz NUSWLZOUMCSICI-LJQANCHMSA-N 1 0 431.502 4.441 50 0 IIAARO COc1ccc([C@H]2[C@H](COC(=O)c3cc(N4CCOC4=O)ccc3F)CCC[N@@H+]2C)cc1 ZINC000078989005 556736492 /nfs/dbraw/zinc/73/64/92/556736492.db2.gz WNDXHJZUXMJBKW-JTSKRJEESA-N 1 0 442.487 4.031 50 0 IIAARO CCOc1ccc(C(=O)CCC(=O)Nc2nc3ccccc3n2CC[NH+](CC)CC)cc1 ZINC000010653105 556745347 /nfs/dbraw/zinc/74/53/47/556745347.db2.gz FNQPNVIXSLNQGC-UHFFFAOYSA-N 1 0 436.556 4.378 50 0 IIAARO C[C@@H](CNC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)[NH+]1CCC(C)CC1 ZINC000058024032 556754878 /nfs/dbraw/zinc/75/48/78/556754878.db2.gz HVOUTZYDDZITHV-WMZHIEFXSA-N 1 0 442.003 4.438 50 0 IIAARO C[C@@H](Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)N1CCc2ccccc21 ZINC000058170525 556767949 /nfs/dbraw/zinc/76/79/49/556767949.db2.gz YQTPGBFUAGZIPB-JOCHJYFZSA-N 1 0 440.591 4.399 50 0 IIAARO Cc1ccc([C@H](CNC(=O)c2cccnc2SCc2cc(C)on2)[NH+]2CCCC2)o1 ZINC000058218459 556773311 /nfs/dbraw/zinc/77/33/11/556773311.db2.gz SCVSYCRXPRSIDL-IBGZPJMESA-N 1 0 426.542 4.139 50 0 IIAARO COc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)CCc3cc(C)cc(C)c3)C2)CC1 ZINC000059300021 556797214 /nfs/dbraw/zinc/79/72/14/556797214.db2.gz DVXQWOPSMWOMHZ-XMMPIXPASA-N 1 0 435.612 4.058 50 0 IIAARO Cc1ccc([C@@H](CNC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)[NH+](C)C)cc1 ZINC000060155999 556806969 /nfs/dbraw/zinc/80/69/69/556806969.db2.gz JLUVLYPUSBXQCS-LOSJGSFVSA-N 1 0 429.564 4.275 50 0 IIAARO CNC(=O)NC(=O)[C@H](C)[NH2+]C[C@@H](c1c2ccccc2[nH]c1-c1ccccc1)c1ccccc1 ZINC000019623100 556831850 /nfs/dbraw/zinc/83/18/50/556831850.db2.gz WKBXSKLBQKUFCL-PGRDOPGGSA-N 1 0 440.547 4.401 50 0 IIAARO O=C(Cn1cc(-c2nnc(C[NH+]3CCCCC3)o2)c2ccccc21)Nc1ccc(F)cc1 ZINC000033129337 556868352 /nfs/dbraw/zinc/86/83/52/556868352.db2.gz LBBRWPJXGLYVLP-UHFFFAOYSA-N 1 0 433.487 4.455 50 0 IIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)[C@H]1CC(=O)N(C2CCCCCC2)C1 ZINC000004711934 556889989 /nfs/dbraw/zinc/88/99/89/556889989.db2.gz OOJSEVSWYRIHLA-DEOSSOPVSA-N 1 0 439.644 4.019 50 0 IIAARO O[C@H](COc1ccc2ccccc2c1)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000019875167 556936061 /nfs/dbraw/zinc/93/60/61/556936061.db2.gz YEEHVHSWTMOETI-QFIPXVFZSA-N 1 0 430.470 4.421 50 0 IIAARO O=C(CN1CCC[N@H+](Cc2ccccc2)CC1)Nc1ccc2c(c1)OC1(CCCCC1)O2 ZINC000023043118 556986165 /nfs/dbraw/zinc/98/61/65/556986165.db2.gz UASOPPNIWXUMQZ-UHFFFAOYSA-N 1 0 435.568 4.265 50 0 IIAARO COc1ccc2nc(N3CCC(C(=O)NCCC[NH+]4C[C@@H](C)C[C@H](C)C4)CC3)sc2c1 ZINC000020113892 556987091 /nfs/dbraw/zinc/98/70/91/556987091.db2.gz LOYBMXUXHHBUOP-ROUUACIJSA-N 1 0 444.645 4.006 50 0 IIAARO C[C@@H]1CN(c2ccc(NC(=O)N(CCc3ccccc3)CC[NH+](C)C)cc2F)C[C@@H](C)O1 ZINC000048278898 557057088 /nfs/dbraw/zinc/05/70/88/557057088.db2.gz FGDJXPIFSXWQOE-WOJBJXKFSA-N 1 0 442.579 4.078 50 0 IIAARO Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(c5cc[nH+]cc5)CC4)cc3)o2)cc1 ZINC000024775953 557166627 /nfs/dbraw/zinc/16/66/27/557166627.db2.gz IQBDLMQJNUKEGU-UHFFFAOYSA-N 1 0 425.492 4.069 50 0 IIAARO CC1(C)CC(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C)(C)[NH2+]1 ZINC000011566441 557200988 /nfs/dbraw/zinc/20/09/88/557200988.db2.gz WDGZBDDYOPURTJ-UHFFFAOYSA-N 1 0 432.430 4.312 50 0 IIAARO O=C(COc1ccccc1C[NH2+]C[C@@H](c1ccccc1Cl)N1CCCC1)N1CCCC1 ZINC000025358429 557205943 /nfs/dbraw/zinc/20/59/43/557205943.db2.gz KAVDHBQAABMJDZ-QHCPKHFHSA-N 1 0 442.003 4.268 50 0 IIAARO O=C(C[NH2+][C@H](Cc1ccccc1)c1ccccc1)NCC1(c2ccccc2)CCOCC1 ZINC000069946521 557212931 /nfs/dbraw/zinc/21/29/31/557212931.db2.gz NLPZIDANGRPLRY-AREMUKBSSA-N 1 0 428.576 4.425 50 0 IIAARO COc1cccc(CNc2nc(C)c(-c3ccn(C[C@H]4CCC[N@H+](C)C4)n3)s2)c1OC ZINC000014960806 557223737 /nfs/dbraw/zinc/22/37/37/557223737.db2.gz UTARLJHBZFAOSV-KRWDZBQOSA-N 1 0 441.601 4.286 50 0 IIAARO C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)NCc1ccc(C[NH+]2CCC(C)CC2)cc1 ZINC000026381230 557240061 /nfs/dbraw/zinc/24/00/61/557240061.db2.gz VNVDONOHLZNZEA-OAQYLSRUSA-N 1 0 446.599 4.402 50 0 IIAARO COCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)N[C@@H](c1ccc(OC)cc1)C(C)C ZINC000604404061 557246654 /nfs/dbraw/zinc/24/66/54/557246654.db2.gz ASYVPXIMHJUKTJ-QPTUXGOLSA-N 1 0 431.621 4.315 50 0 biogenic IIAARO Cc1cc2oc(=O)cc(C[N@H+](C)Cc3ccc(C(=O)NCC(F)(F)F)cc3)c2cc1C ZINC000027297357 557259773 /nfs/dbraw/zinc/25/97/73/557259773.db2.gz PKEBVTNCLUIXGO-UHFFFAOYSA-N 1 0 432.442 4.334 50 0 IIAARO COc1cc(CNc2[nH+]cc(-c3ccc(Br)cc3)n2C)cc(OC)c1OC ZINC000000819077 557260904 /nfs/dbraw/zinc/26/09/04/557260904.db2.gz LUGTVGPNJYNEQL-UHFFFAOYSA-N 1 0 432.318 4.488 50 0 IIAARO Cc1ccc([C@@H](CNC(=O)COc2ccc(Br)cc2)[NH+]2CCCCC2)cc1 ZINC000027581537 557266491 /nfs/dbraw/zinc/26/64/91/557266491.db2.gz CWHLUOIURNGUGF-OAQYLSRUSA-N 1 0 431.374 4.480 50 0 IIAARO Cc1nc(-c2cc(S(=O)(=O)NCCC[N@H+]3CCC[C@H](C)C3)c(C)s2)sc1C ZINC000033290112 557332666 /nfs/dbraw/zinc/33/26/66/557332666.db2.gz HOPNLRRLUUFKNV-ZDUSSCGKSA-N 1 0 427.661 4.197 50 0 IIAARO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O ZINC000103333551 557433997 /nfs/dbraw/zinc/43/39/97/557433997.db2.gz RYGOEUQVJYQQQX-ZCYQVOJMSA-N 1 0 426.516 4.145 50 0 IIAARO COc1ccc([C@@H](CN/C=C2/c3ccccc3C(=O)N(c3ccccc3)C2=O)[NH+](C)C)cc1 ZINC000103729727 557440706 /nfs/dbraw/zinc/44/07/06/557440706.db2.gz MQRUVRMVFGJHNM-HRRCHGLFSA-N 1 0 441.531 4.116 50 0 IIAARO O=C(NCc1cccc(F)c1)[C@H]1Cc2ccccc2N2CC[N@H+](CCc3ccccc3)C[C@H]12 ZINC000104916219 557464848 /nfs/dbraw/zinc/46/48/48/557464848.db2.gz ZMINZEFTLSFHMP-AHKZPQOWSA-N 1 0 443.566 4.048 50 0 IIAARO OCC[C@@H]1CN(Cc2cnc(-c3cccc4ccccc43)nc2)CC[N@@H+]1C1CCCCC1 ZINC000019790228 563022966 /nfs/dbraw/zinc/02/29/66/563022966.db2.gz LDTYNCRAEFZYDJ-XMMPIXPASA-N 1 0 430.596 4.498 50 0 IIAARO CC(C)OC[C@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2Cl)=NO1 ZINC000104984453 568623254 /nfs/dbraw/zinc/62/32/54/568623254.db2.gz DIPUUSKYDCVKJV-WOJBJXKFSA-N 1 0 434.939 4.260 50 0 IIAARO CC(C)(C)OC[C@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104985174 568623460 /nfs/dbraw/zinc/62/34/60/568623460.db2.gz ZQMAYWBZQOTNKG-FGZHOGPDSA-N 1 0 432.511 4.136 50 0 IIAARO CC(C)Cn1c2ccccc2nc(-c2ccc(C(=O)NCC[N@@H+]3CCCC[C@H]3C)cc2)c1=O ZINC000033298565 568626237 /nfs/dbraw/zinc/62/62/37/568626237.db2.gz XYOMMHIDJVVJTG-HXUWFJFHSA-N 1 0 446.595 4.324 50 0 IIAARO CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NC3CC(C)(C)[NH2+]C(C)(C)C3)c2c1 ZINC000000951981 568645600 /nfs/dbraw/zinc/64/56/00/568645600.db2.gz MCNFHJADFNENFA-UHFFFAOYSA-N 1 0 427.545 4.309 50 0 IIAARO CC(C)[C@@H](NC(=O)c1ccco1)C(=O)NCc1ccccc1-c1ccc(C[NH+](C)C)cc1 ZINC000025521336 568661219 /nfs/dbraw/zinc/66/12/19/568661219.db2.gz QLPCKQWWQKMCTO-XMMPIXPASA-N 1 0 433.552 4.079 50 0 IIAARO Cc1nn(C)c(C)c1[C@H](C)[N@H+](C)Cc1cc2ccc(F)cc2n(Cc2ccncc2)c1=O ZINC000299778568 568757001 /nfs/dbraw/zinc/75/70/01/568757001.db2.gz QNBFCKGEDVOHHG-KRWDZBQOSA-N 1 0 433.531 4.127 50 0 IIAARO CCc1ccccc1NC(=O)CN(C)CC[C@@H](C)[N@H+](C)CC(=O)Nc1ccccc1CC ZINC000083827755 568782618 /nfs/dbraw/zinc/78/26/18/568782618.db2.gz YQWXZRXHXOZJNE-HXUWFJFHSA-N 1 0 438.616 4.031 50 0 IIAARO CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]2CC[C@]12O[C@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C ZINC000100037416 568791242 /nfs/dbraw/zinc/79/12/42/568791242.db2.gz KYELXPJVGNZIGC-UTHKODEYSA-N 1 0 427.629 4.261 50 0 biogenic IIAARO CC1CC[NH+](Cc2ccc(NC(=O)c3ccc4c(c3)nc3n(c4=O)CCCC3)cc2)CC1 ZINC000015677591 568804538 /nfs/dbraw/zinc/80/45/38/568804538.db2.gz AOFRWLNLPXFDMO-UHFFFAOYSA-N 1 0 430.552 4.217 50 0 IIAARO CC[NH+]1CCC(N(Cc2cccc(OC)c2)C(=O)Nc2cc(OC)cc(OC)c2)CC1 ZINC000015679779 568805656 /nfs/dbraw/zinc/80/56/56/568805656.db2.gz YZVWFBGIJBZPGO-UHFFFAOYSA-N 1 0 427.545 4.231 50 0 IIAARO CC[NH+]1CCC(N(Cc2ccc(F)cc2)C(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1 ZINC000015679805 568805685 /nfs/dbraw/zinc/80/56/85/568805685.db2.gz SVIFBDHFNAQNEU-UHFFFAOYSA-N 1 0 445.535 4.370 50 0 IIAARO O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCC([NH+]2CCCCC2)CC1 ZINC000015731089 568813882 /nfs/dbraw/zinc/81/38/82/568813882.db2.gz KXELKJXQOWUXJF-UHFFFAOYSA-N 1 0 449.520 4.061 50 0 IIAARO CCCN(C)c1cc(Cl)nc(SCc2cccc(C(=O)NCC[NH+]3CCCC3)c2)n1 ZINC000016570328 568921457 /nfs/dbraw/zinc/92/14/57/568921457.db2.gz NOFCERAWZDJYIX-UHFFFAOYSA-N 1 0 448.036 4.094 50 0 IIAARO Cc1ccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H](O)COCc2ccccc2)s1 ZINC000036101333 568952554 /nfs/dbraw/zinc/95/25/54/568952554.db2.gz YCSUUXRECHFICK-OAQYLSRUSA-N 1 0 425.550 4.365 50 0 IIAARO COc1ccc(C[N@@H+](Cc2ccc(F)cc2)C[C@H](O)COc2ccc(OC)cc2)cc1 ZINC000036102376 568952725 /nfs/dbraw/zinc/95/27/25/568952725.db2.gz GHKGVZMACIBCFG-QFIPXVFZSA-N 1 0 425.500 4.285 50 0 IIAARO COc1cccc(C[N@H+](C[C@@H](O)Cc2ccccc2)C[C@@H]2CC(c3ccccc3)=NO2)c1 ZINC000169677714 568989635 /nfs/dbraw/zinc/98/96/35/568989635.db2.gz FJISBFYCMXUTRT-AHWVRZQESA-N 1 0 430.548 4.294 50 0 IIAARO COC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346311 569081091 /nfs/dbraw/zinc/08/10/91/569081091.db2.gz QEBJXROQZVOATB-OAQYLSRUSA-N 1 0 427.520 4.330 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)C1CCN(c2ncc(-c3cccc(C)c3)cn2)CC1 ZINC000065023806 569089472 /nfs/dbraw/zinc/08/94/72/569089472.db2.gz PSIXBQWRJUUWKA-UHFFFAOYSA-N 1 0 437.632 4.297 50 0 IIAARO COc1ccc(-c2nc(-c3ccc(C(=O)NCC[N@H+](C)Cc4ccccc4)s3)no2)cc1 ZINC000065062896 569097654 /nfs/dbraw/zinc/09/76/54/569097654.db2.gz GCBPMEASFUYGKH-UHFFFAOYSA-N 1 0 448.548 4.336 50 0 IIAARO COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)C[NH+]2CCC(C)CC2)cc1OC ZINC000007446736 569140379 /nfs/dbraw/zinc/14/03/79/569140379.db2.gz IPNGLPSFWFFTJI-LJQANCHMSA-N 1 0 427.570 4.175 50 0 IIAARO CN1CCN([C@H](c2nc(-c3ccc(Oc4ccc(F)cc4)nc3)no2)c2ccccc2)CC1 ZINC000170615955 569146739 /nfs/dbraw/zinc/14/67/39/569146739.db2.gz FCYXATCPXJCUSV-QHCPKHFHSA-N 1 0 445.498 4.400 50 0 IIAARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2ccc(CSc3nc4cc[nH]cc-4n3)cc2)C1 ZINC000009882078 569149595 /nfs/dbraw/zinc/14/95/95/569149595.db2.gz ZNXMOTOWJZTJGQ-ROUUACIJSA-N 1 0 437.613 4.348 50 0 IIAARO Cc1ccc(Cl)cc1N1CC[NH+](C[C@@H](O)COCCOc2ccccc2C(C)C)CC1 ZINC000017121171 569174224 /nfs/dbraw/zinc/17/42/24/569174224.db2.gz NKGDFUXTHSWZCE-JOCHJYFZSA-N 1 0 447.019 4.350 50 0 IIAARO Cc1ccccc1C[NH+]1CCC(NC(=O)COc2ccc(Oc3ccccn3)cc2)CC1 ZINC000170637866 569178396 /nfs/dbraw/zinc/17/83/96/569178396.db2.gz ZZUMCGDDGUHWQP-UHFFFAOYSA-N 1 0 431.536 4.342 50 0 IIAARO COc1ccc(-c2cc(C(=O)NC[C@H](c3cccc(C(F)(F)F)c3)[NH+](C)C)no2)cc1 ZINC000252482977 569186428 /nfs/dbraw/zinc/18/64/28/569186428.db2.gz DRLQYQFHZXYBER-LJQANCHMSA-N 1 0 433.430 4.402 50 0 IIAARO CC(C)(C)OC(=O)N1CC[C@H](CN2CCO[C@@H](c3cccc(Br)c3)C2)C1 ZINC000252513909 569189226 /nfs/dbraw/zinc/18/92/26/569189226.db2.gz ARGICGFFXFBWSL-CRAIPNDOSA-N 1 0 425.367 4.079 50 0 IIAARO O=C(NC[C@H]1CCC[N@H+](Cc2ccc(OC[C@H]3CCCO3)cc2)C1)Nc1cccc(F)c1 ZINC000252517207 569189331 /nfs/dbraw/zinc/18/93/31/569189331.db2.gz BYCCIOMJJFAVHW-HYBUGGRVSA-N 1 0 441.547 4.417 50 0 IIAARO CC[NH+](CC)CCN(C(=O)c1oc2c(c1C)C(=O)CCC2)c1ccc(Br)cn1 ZINC000328597148 569318015 /nfs/dbraw/zinc/31/80/15/569318015.db2.gz DXUZJEGZQMQCGA-UHFFFAOYSA-N 1 0 448.361 4.253 50 0 IIAARO CC(C)[C@H](CN(Cc1ccc(Cl)c(Cl)c1)c1nn2c(nccc2=O)s1)[NH+](C)C ZINC000079109178 569326020 /nfs/dbraw/zinc/32/60/20/569326020.db2.gz KDJASSDTQINHGU-INIZCTEOSA-N 1 0 440.400 4.051 50 0 IIAARO CCOC(CNC(=O)[C@@H]1CCC[N@H+](Cc2nc(-c3cccc(Cl)c3)oc2C)C1)OCC ZINC000020240949 569357738 /nfs/dbraw/zinc/35/77/38/569357738.db2.gz LZHWWHTWPLCMNG-GOSISDBHSA-N 1 0 449.979 4.031 50 0 IIAARO CC(C)[NH2+]C[C@H](O)C[C@@]1(c2ccccc2)C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000096028163 569380861 /nfs/dbraw/zinc/38/08/61/569380861.db2.gz IIVNNPIJYWKFSK-SQHAQQRYSA-N 1 0 427.548 4.125 50 0 IIAARO Cc1c(C(=O)NC[C@H]2CCC[N@@H+]3CCCC[C@@H]23)cnn1-c1ccc(OC(F)(F)F)cc1 ZINC000504253709 569443846 /nfs/dbraw/zinc/44/38/46/569443846.db2.gz DQZGUVLFYWXYJF-UZLBHIALSA-N 1 0 436.478 4.074 50 0 IIAARO O=C(NC[C@H](c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1)Nc1ccccc1Cl ZINC000038628481 569464862 /nfs/dbraw/zinc/46/48/62/569464862.db2.gz RTMBATZDKGYUAK-XMMPIXPASA-N 1 0 449.986 4.416 50 0 IIAARO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCC[C@@H](c3nncn3C)C2)c(F)c1 ZINC000067833840 569472444 /nfs/dbraw/zinc/47/24/44/569472444.db2.gz KBGYUKYIDNUKJG-GOSISDBHSA-N 1 0 446.530 4.195 50 0 IIAARO C[N@H+](Cc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1)C1CCCCC1 ZINC000040089938 569487396 /nfs/dbraw/zinc/48/73/96/569487396.db2.gz KCFNPYLGMXWEQZ-OAQYLSRUSA-N 1 0 426.605 4.317 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)Nc1cc(Cl)ccc1N1CCOCC1)c1ccsc1 ZINC000040103409 569488044 /nfs/dbraw/zinc/48/80/44/569488044.db2.gz NOSTWAGAJTWUMV-HXUWFJFHSA-N 1 0 437.009 4.443 50 0 IIAARO C[C@@H](C(=O)Nc1ccc(F)c(F)c1)[N@H+](C)CCCc1cc(-c2ccc(F)cc2)n(C)n1 ZINC000040155677 569493947 /nfs/dbraw/zinc/49/39/47/569493947.db2.gz SXHGQJVXVSTOGE-HNNXBMFYSA-N 1 0 430.474 4.396 50 0 IIAARO O=C(Cn1c2ccccc2nc1-c1cscn1)NCc1ccccc1C[NH+]1CCCCC1 ZINC000009058204 569499293 /nfs/dbraw/zinc/49/92/93/569499293.db2.gz WZYCHMOUCQQCOU-UHFFFAOYSA-N 1 0 445.592 4.462 50 0 IIAARO CC[C@@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CCC[N@@H+]1CCCC[C@H]1CC ZINC000245287239 569502264 /nfs/dbraw/zinc/50/22/64/569502264.db2.gz BQFCIGRRUIVPIV-RTBURBONSA-N 1 0 444.645 4.058 50 0 IIAARO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000009159122 569508564 /nfs/dbraw/zinc/50/85/64/569508564.db2.gz GPKPGPOTSUZUEB-UHFFFAOYSA-N 1 0 449.551 4.246 50 0 IIAARO Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000009211708 569511830 /nfs/dbraw/zinc/51/18/30/569511830.db2.gz QPJMQVQSQCFPPS-UHFFFAOYSA-N 1 0 435.547 4.201 50 0 IIAARO CN(C(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1)C1CC[NH+](CCc2ccncc2)CC1 ZINC000070038448 569529365 /nfs/dbraw/zinc/52/93/65/569529365.db2.gz OXIXMWBFDLHHNS-YADHBBJMSA-N 1 0 442.401 4.113 50 0 IIAARO COc1cccc2c1OC1(CC[NH+](C(C)C)CC1)N1N=C(c3ccc4c(c3)OCCO4)C[C@@H]21 ZINC000009461556 569537088 /nfs/dbraw/zinc/53/70/88/569537088.db2.gz INFUCCPJKLPGGA-NRFANRHFSA-N 1 0 449.551 4.210 50 0 IIAARO CCCCC1CCC(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CC[NH+](C)CC3)cc2)CC1 ZINC000009637517 569554793 /nfs/dbraw/zinc/55/47/93/569554793.db2.gz YTWSBBQFIOXKMT-UHFFFAOYSA-N 1 0 449.661 4.336 50 0 IIAARO CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2OC)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000009639809 569555267 /nfs/dbraw/zinc/55/52/67/569555267.db2.gz OMCOYDVOFDJQIX-UHFFFAOYSA-N 1 0 446.569 4.354 50 0 IIAARO CC[NH+](CC)CCN1C(=O)c2oc3cc(OC)ccc3c(=O)c2[C@H]1c1ccc(Cl)cc1 ZINC000010233208 569579506 /nfs/dbraw/zinc/57/95/06/569579506.db2.gz GTUNAHMJLHEUII-OAQYLSRUSA-N 1 0 440.927 4.342 50 0 IIAARO COc1ccccc1N1CC[NH+](CCCNC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000004792347 132274441 /nfs/dbraw/zinc/27/44/41/132274441.db2.gz WWQISNCHTNYAAM-UHFFFAOYSA-N 1 0 436.478 4.048 50 0 IIAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc3ccccc3cc2OC)CC1 ZINC000009907993 132331476 /nfs/dbraw/zinc/33/14/76/132331476.db2.gz FHBAAJMWGAPTHQ-UHFFFAOYSA-N 1 0 447.535 4.029 50 0 IIAARO Cc1ccc(C[N@@H+](C)[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 ZINC000013058967 132343741 /nfs/dbraw/zinc/34/37/41/132343741.db2.gz SDTSWTGMTZMNNV-KRWDZBQOSA-N 1 0 435.490 4.309 50 0 IIAARO C/C=C(\C)C[NH+]1CCC([C@]2(Cc3ccccc3Cl)NC(=O)N(CC3CC3)C2=O)CC1 ZINC000012157715 518484580 /nfs/dbraw/zinc/48/45/80/518484580.db2.gz FOSCRJXDWAJDDK-OJCWMABJSA-N 1 0 429.992 4.261 50 0 IIAARO CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)NCC[NH+]2CCCCC2)[C@@H]1c1cccs1 ZINC000020858464 519719943 /nfs/dbraw/zinc/71/99/43/519719943.db2.gz QORQFXBAUHNOLG-PKTZIBPZSA-N 1 0 439.625 4.287 50 0 IIAARO CC(C)c1ccc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4C[NH2+]3)CC2)cc1 ZINC000035485526 519836870 /nfs/dbraw/zinc/83/68/70/519836870.db2.gz LLLHJQXFZNAVMJ-AJPKXHFHSA-N 1 0 433.596 4.386 50 0 IIAARO CCCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000016752947 520434075 /nfs/dbraw/zinc/43/40/75/520434075.db2.gz BGKHGACJARJKQJ-QFIPXVFZSA-N 1 0 438.499 4.218 50 0 IIAARO CCCC[N@H+](CCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O)Cc1ccccc1 ZINC000020723561 520500670 /nfs/dbraw/zinc/50/06/70/520500670.db2.gz LEEZDTFSLAINIL-UHFFFAOYSA-N 1 0 446.595 4.027 50 0 IIAARO CCOC(=O)C1CCN(c2c(C(=O)c3ccccc3)c[nH+]c3cc4c(cc32)OCCO4)CC1 ZINC000021522479 520583502 /nfs/dbraw/zinc/58/35/02/520583502.db2.gz DTVUSMQGEJEZOE-UHFFFAOYSA-N 1 0 446.503 4.017 50 0 IIAARO CC[NH+](CC)CCN(C(=O)c1cccc(F)c1)c1nc2cc3c(cc2s1)OCCO3 ZINC000012140881 520639492 /nfs/dbraw/zinc/63/94/92/520639492.db2.gz USOGRJKWBKQASA-UHFFFAOYSA-N 1 0 429.517 4.195 50 0 IIAARO CCOC(=O)[C@@]1(CCOc2ccccc2)CCC[N@H+](Cc2cc(OC)c(O)c(OC)c2)C1 ZINC000012712107 521180849 /nfs/dbraw/zinc/18/08/49/521180849.db2.gz XMAXCEWCYWLICK-RUZDIDTESA-N 1 0 443.540 4.024 50 0 IIAARO CCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+]([C@H](C)CSC)CC2 ZINC000014539355 521526713 /nfs/dbraw/zinc/52/67/13/521526713.db2.gz ILGMYYFKWIWCDQ-GOSISDBHSA-N 1 0 425.598 4.210 50 0 IIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1F)C(c1ccccc1)=N2 ZINC000035372747 521585660 /nfs/dbraw/zinc/58/56/60/521585660.db2.gz ZCGSBOVZSMOXBU-UHFFFAOYSA-N 1 0 442.535 4.350 50 0 IIAARO CCN1CCN(C(=O)[C@@H](C)[NH2+]C[C@@H](c2c[nH]c3ccccc32)c2ccccc2Cl)CC1 ZINC000012807926 521666874 /nfs/dbraw/zinc/66/68/74/521666874.db2.gz LUULFFFVYOIHIR-WIYYLYMNSA-N 1 0 439.003 4.095 50 0 IIAARO CCc1cccc2c([C@@H](CC(=O)NCC[NH+]3CCCC3)c3ccc4c(c3)OCO4)c[nH]c21 ZINC000035888930 521793630 /nfs/dbraw/zinc/79/36/30/521793630.db2.gz FFHWVASZEMNSPS-NRFANRHFSA-N 1 0 433.552 4.193 50 0 IIAARO COC(=O)c1cccc(C[N@@H+](CC(=O)N2CCS[C@@H]2c2ccc(F)cc2)CC(C)C)c1 ZINC000035843579 522206702 /nfs/dbraw/zinc/20/67/02/522206702.db2.gz IIMWXAKVJLVFSN-HSZRJFAPSA-N 1 0 444.572 4.345 50 0 IIAARO COc1cc(C[NH2+]CCc2ccc(F)cc2)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108248 522453810 /nfs/dbraw/zinc/45/38/10/522453810.db2.gz WOHOKUMSHNOXND-UHFFFAOYSA-N 1 0 447.514 4.030 50 0 IIAARO COCc1ccc(C[NH+]2CCC(Oc3cccc(C(=O)NCc4ccccc4)c3)CC2)o1 ZINC000012454793 522973077 /nfs/dbraw/zinc/97/30/77/522973077.db2.gz KMHBXHFYULUPHG-UHFFFAOYSA-N 1 0 434.536 4.399 50 0 IIAARO COc1ccc(-c2nc(/C=C/C(=O)NC[C@H](c3ccc(OC)cc3)[NH+](C)C)cs2)cc1 ZINC000012902440 523189047 /nfs/dbraw/zinc/18/90/47/523189047.db2.gz AKTDFUNZSOXLDM-UBLKFNIESA-N 1 0 437.565 4.260 50 0 IIAARO COc1ccc(-c2nc(C[NH+]3CCC(C(=O)N4CCCCC4)CC3)c(C)o2)c(C)c1C ZINC000012596276 523198390 /nfs/dbraw/zinc/19/83/90/523198390.db2.gz WBKJTUMSTAJTQY-UHFFFAOYSA-N 1 0 425.573 4.500 50 0 IIAARO CN(Cc1cscn1)C(=O)c1cc2cc(C3(O)CC[NH+](CC(C)(C)C)CC3)ccc2o1 ZINC000012150132 523537478 /nfs/dbraw/zinc/53/74/78/523537478.db2.gz DUZIFVUXAVGVPW-UHFFFAOYSA-N 1 0 441.597 4.491 50 0 IIAARO CCn1nc(C)cc1C(=O)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2C)CC1 ZINC000012762406 523673086 /nfs/dbraw/zinc/67/30/86/523673086.db2.gz MXTADUSKXFMUFR-DEOSSOPVSA-N 1 0 438.616 4.053 50 0 IIAARO COCCN(CC1CC[NH+](Cc2ccccc2F)CC1)C(=O)CCc1ccc(F)cc1 ZINC000012477453 523688933 /nfs/dbraw/zinc/68/89/33/523688933.db2.gz AOZIAYMQYZQOAC-UHFFFAOYSA-N 1 0 430.539 4.285 50 0 IIAARO C[NH+](C)CCCn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 ZINC000021172346 524058176 /nfs/dbraw/zinc/05/81/76/524058176.db2.gz AKMWKZILVJRKLO-INIZCTEOSA-N 1 0 441.373 4.271 50 0 IIAARO C[C@H]1CCC[N@H+](CCCNC(=O)CN2c3ccccc3S/C(=C\c3ccccc3)C2=O)C1 ZINC000020726761 524088222 /nfs/dbraw/zinc/08/82/22/524088222.db2.gz PIAJTFPSARAPJL-HLILLCKBSA-N 1 0 449.620 4.405 50 0 IIAARO Cc1cc(C)c(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C ZINC000012706803 524260742 /nfs/dbraw/zinc/26/07/42/524260742.db2.gz GNQCZLLNMHOYMX-XMMPIXPASA-N 1 0 434.628 4.348 50 0 IIAARO Cc1ccc(CCC(=O)N(CC[NH+](C)C)Cc2cc3cccc(C)c3nc2N(C)C)cc1 ZINC000012164896 524282879 /nfs/dbraw/zinc/28/28/79/524282879.db2.gz AMBNOASVIZJXHO-UHFFFAOYSA-N 1 0 432.612 4.441 50 0 IIAARO COc1ccccc1C[NH+]1CCC2(CC[C@@H](CNC(=O)c3ccccc3SC)O2)CC1 ZINC000012135730 524448111 /nfs/dbraw/zinc/44/81/11/524448111.db2.gz JPOGQAHAXWRWQI-FQEVSTJZSA-N 1 0 440.609 4.361 50 0 IIAARO C[C@H](CNC(=O)c1cn2ccccc2n1)Oc1cccc(C[N@H+](C)Cc2cccs2)c1 ZINC000014986897 524474795 /nfs/dbraw/zinc/47/47/95/524474795.db2.gz FPRJZTFLPPMGID-GOSISDBHSA-N 1 0 434.565 4.225 50 0 IIAARO Cc1cc(C)nc(CC[NH2+]Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)n1 ZINC000014971908 524577800 /nfs/dbraw/zinc/57/78/00/524577800.db2.gz XFBCZONWUQABEN-UHFFFAOYSA-N 1 0 427.508 4.007 50 0 IIAARO C[C@H]1C[N@H+](CCC(=O)N2CCC([C@@H](O)c3cccs3)CC2)Cc2cc(Cl)ccc2O1 ZINC000012195513 524586339 /nfs/dbraw/zinc/58/63/39/524586339.db2.gz JVKUDGHTPWGNNV-QMHKHESXSA-N 1 0 449.016 4.347 50 0 IIAARO Cc1ccccc1C(=O)N1CCC(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)CC1 ZINC000021961604 525044426 /nfs/dbraw/zinc/04/44/26/525044426.db2.gz SYMBWURFAHTUGL-UHFFFAOYSA-N 1 0 433.596 4.150 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc(COc3ccccc3)cc2)[NH+](C)C)cc1OC ZINC000013145959 525358949 /nfs/dbraw/zinc/35/89/49/525358949.db2.gz FLJKYRXRTRUISG-QHCPKHFHSA-N 1 0 434.536 4.316 50 0 IIAARO Cc1c(C(=O)NCC[C@@H]2CCC[N@H+]2C)sc2ncnc(NCCc3ccccc3F)c12 ZINC000012456824 525615368 /nfs/dbraw/zinc/61/53/68/525615368.db2.gz BTRVJQCAJPXTRP-KRWDZBQOSA-N 1 0 441.576 4.008 50 0 IIAARO Cc1ccc(-c2cc(C(=O)N3CCN(CC[NH+]4CCCC4)CC3)c3ccccc3n2)cc1 ZINC000022775839 525720304 /nfs/dbraw/zinc/72/03/04/525720304.db2.gz FEBXQBPBVMXINN-UHFFFAOYSA-N 1 0 428.580 4.064 50 0 IIAARO Cc1ccc([C@@H](CNC(=O)CCNc2ncc(C(F)(F)F)cc2Cl)[NH+](C)C)cc1 ZINC000079308838 525758939 /nfs/dbraw/zinc/75/89/39/525758939.db2.gz HUNKJDFLNOULCC-QGZVFWFLSA-N 1 0 428.886 4.283 50 0 IIAARO COc1cccc(C[NH+]2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)c1 ZINC000012715531 525936384 /nfs/dbraw/zinc/93/63/84/525936384.db2.gz IFHRQSQMXRXCHB-DEOSSOPVSA-N 1 0 434.540 4.055 50 0 IIAARO Cc1ccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)cc1NC(=O)C1=C(C)OCCS1 ZINC000020919220 526111336 /nfs/dbraw/zinc/11/13/36/526111336.db2.gz MRHCNLDVLHIEII-UHFFFAOYSA-N 1 0 443.613 4.019 50 0 IIAARO Cc1cc(C(=O)N(C)CC2CC[NH+](CCc3cccc(C(F)(F)F)c3)CC2)nc(C)n1 ZINC000012443286 526219901 /nfs/dbraw/zinc/21/99/01/526219901.db2.gz GRVXDDDUATUHAJ-UHFFFAOYSA-N 1 0 434.506 4.139 50 0 IIAARO O=C(NCC[N@@H+]1CCC[C@H](c2ccccc2)C1)c1cc(COc2ccc(F)c(F)c2)on1 ZINC000012300959 526311573 /nfs/dbraw/zinc/31/15/73/526311573.db2.gz RCYRDBASDLOGJW-SFHVURJKSA-N 1 0 441.478 4.141 50 0 IIAARO Oc1ccccc1N1CC[NH+](CCCc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 ZINC000012523502 526373632 /nfs/dbraw/zinc/37/36/32/526373632.db2.gz VLZWJTTUDQEBKS-UHFFFAOYSA-N 1 0 432.446 4.216 50 0 IIAARO O=C(CC[C@@H]1CCC[N@@H+](Cc2ccc(F)c(F)c2)C1)N1CCN(Cc2ccccc2)CC1 ZINC000012432392 526554870 /nfs/dbraw/zinc/55/48/70/526554870.db2.gz GXVPDWJKFZMJJU-QFIPXVFZSA-N 1 0 441.566 4.301 50 0 IIAARO O=C(c1nc2sccn2c1C[N@@H+]1CCC[C@H](c2nc3ccccc3o2)C1)N1CCCC1 ZINC000020776020 526920068 /nfs/dbraw/zinc/92/00/68/526920068.db2.gz NOUSONOWJGVTFI-INIZCTEOSA-N 1 0 435.553 4.153 50 0 IIAARO Clc1ccc(-c2cc3ncnc(N4CCN(CC[NH+]5CCCC5)CC4)c3s2)cc1 ZINC000022804972 526933462 /nfs/dbraw/zinc/93/34/62/526933462.db2.gz ABLDKKPLHNQDQO-UHFFFAOYSA-N 1 0 428.005 4.230 50 0 IIAARO O=C(Nc1ccc(N2CCC([NH2+]CCc3ccco3)CC2)cc1)c1ccc2c(c1)OCO2 ZINC000012152640 527221531 /nfs/dbraw/zinc/22/15/31/527221531.db2.gz IXZDZYLUBXIMEP-UHFFFAOYSA-N 1 0 433.508 4.062 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cccc(-c2cc(N3CCCC3)ncn2)c1 ZINC000035511834 527530203 /nfs/dbraw/zinc/53/02/03/527530203.db2.gz QVCSVMVZMICURZ-UHFFFAOYSA-N 1 0 441.579 4.138 50 0 IIAARO Cc1nn(-c2cccc(C)c2)c(-n2cccc2)c1C(=O)N1CCC([NH+]2CCCCC2)CC1 ZINC000020979250 527534548 /nfs/dbraw/zinc/53/45/48/527534548.db2.gz BBGLJXLWIQTQGV-UHFFFAOYSA-N 1 0 431.584 4.370 50 0 IIAARO OCC[C@@H]1CN(CC2=Cc3cc(Cl)ccc3OC2)CC[N@@H+]1CCCc1ccccc1 ZINC000020781162 527565032 /nfs/dbraw/zinc/56/50/32/527565032.db2.gz HKDWOQIEBCPHIO-XMMPIXPASA-N 1 0 426.988 4.117 50 0 IIAARO O[C@@H](COc1ccc(Br)cc1Br)C[N@@H+]1CCc2ccccc2C1 ZINC000012420349 527660221 /nfs/dbraw/zinc/66/02/21/527660221.db2.gz UNHBJLAFWAPCIX-MRXNPFEDSA-N 1 0 441.163 4.010 50 0 IIAARO O=C(NCCC[NH+]1CCCCCC1)C1CCN(c2nc3ccccc3n3cccc23)CC1 ZINC000015676913 527665738 /nfs/dbraw/zinc/66/57/38/527665738.db2.gz BCQHMILQICXYRX-UHFFFAOYSA-N 1 0 433.600 4.086 50 0 IIAARO COc1ccccc1N1CC[NH+](C2CCN(Cc3cccc(Br)c3)CC2)CC1 ZINC000009933414 537068341 /nfs/dbraw/zinc/06/83/41/537068341.db2.gz LXBWZMZKODZREL-UHFFFAOYSA-N 1 0 444.417 4.244 50 0 IIAARO CC[NH+](CC)CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000002069678 555734297 /nfs/dbraw/zinc/73/42/97/555734297.db2.gz DWKTZRKHBONBEA-UHFFFAOYSA-N 1 0 432.586 4.284 50 0 IIAARO Cc1ccc(C[N@@H+]2CCCN(c3ccc(NC(=O)COc4ccccc4)cn3)CC2)cc1 ZINC000034681973 555815709 /nfs/dbraw/zinc/81/57/09/555815709.db2.gz BNLDWLLIHXFWTL-UHFFFAOYSA-N 1 0 430.552 4.120 50 0 IIAARO COc1ccccc1CNC(=O)c1ccc(C)nc1C1CC[NH+](Cc2cccnc2)CC1 ZINC000034726049 555882122 /nfs/dbraw/zinc/88/21/22/555882122.db2.gz JYFQBPRBGJYVAN-UHFFFAOYSA-N 1 0 430.552 4.103 50 0 IIAARO COCCN(C[C@H]1C[N@H+](Cc2cc(C)c(C)o2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000034740506 555883599 /nfs/dbraw/zinc/88/35/99/555883599.db2.gz PEYPYEUNCXYNSV-QPPBQGQZSA-N 1 0 430.564 4.382 50 0 IIAARO COCC(=O)N(CC(C)C)C[C@H]1C[N@H+](Cc2cccs2)C[C@@H]1c1cccc(OC)c1 ZINC000034740341 555883619 /nfs/dbraw/zinc/88/36/19/555883619.db2.gz MWXVFKPXFQXFIP-NFBKMPQASA-N 1 0 430.614 4.103 50 0 IIAARO Cc1ccc(S(=O)(=O)N(C[C@@H](O)C[NH+]2CCCCC2)c2cccc3ccccc32)cc1 ZINC000004066029 555957702 /nfs/dbraw/zinc/95/77/02/555957702.db2.gz BTISIVFVRDWXPM-QFIPXVFZSA-N 1 0 438.593 4.190 50 0 IIAARO COc1ccc2nc(N3CCC(C(=O)NCCC[N@H+]4[C@H](C)CCC[C@@H]4C)CC3)sc2c1 ZINC000004757447 556009707 /nfs/dbraw/zinc/00/97/07/556009707.db2.gz XZBQOQHWEYYNJA-HDICACEKSA-N 1 0 444.645 4.291 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)C1CCN(c2nc3ccc(OC)cc3s2)CC1 ZINC000004757438 556009755 /nfs/dbraw/zinc/00/97/55/556009755.db2.gz JFMNZIXRNGRGMA-UHFFFAOYSA-N 1 0 432.634 4.150 50 0 IIAARO Cc1ccc([C@H]2[NH+]=C(N3CCC(Cc4ccccc4)CC3)Nc3nc(C)cc(=O)n32)cc1 ZINC000009287501 556272125 /nfs/dbraw/zinc/27/21/25/556272125.db2.gz QOADTGNUCNDQGG-DEOSSOPVSA-N 1 0 427.552 4.143 50 0 IIAARO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)ccc1Oc1nnnn1-c1ccccc1 ZINC000013690394 556279664 /nfs/dbraw/zinc/27/96/64/556279664.db2.gz KVBUPACXKLYOGY-UHFFFAOYSA-N 1 0 440.507 4.277 50 0 IIAARO CCc1ccc([C@H](CNC(=O)CCSCC(=O)Nc2ccc(C)cc2)[NH+](C)C)cc1 ZINC000032733296 556305596 /nfs/dbraw/zinc/30/55/96/556305596.db2.gz XGPPZKHZAMFKRM-QFIPXVFZSA-N 1 0 427.614 4.038 50 0 IIAARO COc1ccc(OC)c(C[N@@H+]2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c1 ZINC000009831801 556312686 /nfs/dbraw/zinc/31/26/86/556312686.db2.gz PBCCEPWBHDJHJD-HSZRJFAPSA-N 1 0 436.596 4.397 50 0 IIAARO COc1ccc(Br)cc1C[N@@H+]1CCC[C@@H](C(=O)N2CCc3ccccc3C2)C1 ZINC000009933445 556317057 /nfs/dbraw/zinc/31/70/57/556317057.db2.gz WUESVFUGYXAONW-LJQANCHMSA-N 1 0 443.385 4.255 50 0 IIAARO COc1cc(/C=C/[C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCC[N@H+]24)ccc1O ZINC000011661093 556342655 /nfs/dbraw/zinc/34/26/55/556342655.db2.gz HKRMMUABYFIYMS-VDWXUZIHSA-N 1 0 438.955 4.333 50 0 IIAARO CCOc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1 ZINC000011662098 556343575 /nfs/dbraw/zinc/34/35/75/556343575.db2.gz PQXDSGJHECNVIX-FQEVSTJZSA-N 1 0 440.584 4.411 50 0 IIAARO Cc1cc(C(=O)N(C[C@H]2CCCO2)CC2CC[NH+](C3Cc4ccccc4C3)CC2)c(C)o1 ZINC000011775884 556350890 /nfs/dbraw/zinc/35/08/90/556350890.db2.gz OPKZZJXRVDLKAS-RUZDIDTESA-N 1 0 436.596 4.397 50 0 IIAARO CCN(CC[NH+](CC)CC)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1 ZINC000011783011 556351467 /nfs/dbraw/zinc/35/14/67/556351467.db2.gz BPVIEDLZHLTWEB-UHFFFAOYSA-N 1 0 438.601 4.072 50 0 IIAARO Cn1c2ccccc2nc1CCN1C(=O)CC[C@H]1CC[NH2+]Cc1cccc(C(F)(F)F)c1 ZINC000011784892 556352800 /nfs/dbraw/zinc/35/28/00/556352800.db2.gz OZSPWCWUMZSIPD-IBGZPJMESA-N 1 0 444.501 4.306 50 0 IIAARO O=C(NC[C@H]1CCC2(CC[NH+](Cc3ccncc3)CC2)O1)c1ccc(-c2ccco2)cc1 ZINC000011790823 556355615 /nfs/dbraw/zinc/35/56/15/556355615.db2.gz BXSCVVPHUJFXAR-HSZRJFAPSA-N 1 0 431.536 4.285 50 0 IIAARO O=C(NC[C@@H]1CCC2(CC[NH+](Cc3ccncc3)CC2)O1)c1ccc(-c2ccco2)cc1 ZINC000011790822 556355783 /nfs/dbraw/zinc/35/57/83/556355783.db2.gz BXSCVVPHUJFXAR-QHCPKHFHSA-N 1 0 431.536 4.285 50 0 IIAARO CCOc1ccccc1C[N@@H+]1CCC[C@H](CCC(=O)NCc2ccc(OC)cc2OC)C1 ZINC000011818483 556360507 /nfs/dbraw/zinc/36/05/07/556360507.db2.gz KDMOYRSXZCEQJB-HXUWFJFHSA-N 1 0 440.584 4.411 50 0 IIAARO C[C@H]([NH2+]C[C@@H](c1cccs1)c1c[nH]c2ccccc21)C(=O)NCc1ccc2c(c1)OCO2 ZINC000014095868 556367533 /nfs/dbraw/zinc/36/75/33/556367533.db2.gz NFGOZURZMCJYTI-OXJNMPFZSA-N 1 0 447.560 4.385 50 0 IIAARO O=C(NCCCc1ccccc1)[C@H]1CC12CC[NH+](Cc1cnn(-c3ccccc3)c1)CC2 ZINC000011880199 556372151 /nfs/dbraw/zinc/37/21/51/556372151.db2.gz IZEHCWADTZSELS-RUZDIDTESA-N 1 0 428.580 4.223 50 0 IIAARO CCn1cc(C[NH+]2CCC3(C[C@@H]3C(=O)NCC3(c4ccccc4)CCCC3)CC2)c(C)n1 ZINC000011910866 556374970 /nfs/dbraw/zinc/37/49/70/556374970.db2.gz XFHNBPSMKVDRNU-XMMPIXPASA-N 1 0 434.628 4.442 50 0 IIAARO CN(Cc1cnn(C)c1)C(=O)c1ccc(OC2CC[NH+](CC(C)(C)C)CC2)c(Cl)c1 ZINC000011933850 556377335 /nfs/dbraw/zinc/37/73/35/556377335.db2.gz HEULJCDJYVGXIA-UHFFFAOYSA-N 1 0 432.996 4.235 50 0 IIAARO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)N2CCCC[C@H]2CCCO)c1 ZINC000011999796 556385634 /nfs/dbraw/zinc/38/56/34/556385634.db2.gz HFGWRQBZXXEBPZ-NRFANRHFSA-N 1 0 444.616 4.248 50 0 IIAARO COc1ccc(C[NH+]2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)cc1 ZINC000012040318 556390814 /nfs/dbraw/zinc/39/08/14/556390814.db2.gz QVYIIZWKWPYGLL-AREMUKBSSA-N 1 0 446.595 4.024 50 0 IIAARO CCN(CC)C(=O)C[N@@H+]1CCCN(c2nc(C)nc3sc(-c4ccccc4)cc32)CC1 ZINC000032809889 556394858 /nfs/dbraw/zinc/39/48/58/556394858.db2.gz VHXSPLQAUBTKKS-UHFFFAOYSA-N 1 0 437.613 4.047 50 0 IIAARO O=C(c1cc(-c2ccc(F)cc2)nc2ccccc21)N1CCC[N@H+](C[C@H]2CCCO2)CC1 ZINC000032809839 556394888 /nfs/dbraw/zinc/39/48/88/556394888.db2.gz JTRUAJUZNNDQEA-OAQYLSRUSA-N 1 0 433.527 4.368 50 0 IIAARO CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1ccc(Cl)cc1)CC2 ZINC000014535585 556423202 /nfs/dbraw/zinc/42/32/02/556423202.db2.gz RZKGUCAICFXVNH-UHFFFAOYSA-N 1 0 440.975 4.190 50 0 IIAARO Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]Cc1nc(-c3ccccc3)cs1)C2 ZINC000014542699 556426542 /nfs/dbraw/zinc/42/65/42/556426542.db2.gz BVUJSJYHOJIDCR-IBGZPJMESA-N 1 0 449.624 4.207 50 0 IIAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O ZINC000012991111 556428620 /nfs/dbraw/zinc/42/86/20/556428620.db2.gz SXPLCCWEQQFEMC-VWNXMTODSA-N 1 0 430.504 4.301 50 0 IIAARO O=C1N(Cc2ccccc2)C(=O)C2(CC[NH+](Cc3ccoc3)CC2)N1CCc1ccccc1 ZINC000014741359 556438825 /nfs/dbraw/zinc/43/88/25/556438825.db2.gz XWRZVFCSRQXRAM-UHFFFAOYSA-N 1 0 443.547 4.321 50 0 IIAARO CC(C)C[N@H+]1C[C@H](C(=O)Nc2ccc3c(c2)CCC3)C[C@H](C(=O)NCCc2ccccc2)C1 ZINC000014753607 556444477 /nfs/dbraw/zinc/44/44/77/556444477.db2.gz FRQVDLOAIKPLRX-LOSJGSFVSA-N 1 0 447.623 4.067 50 0 IIAARO CCN1CC[NH+](C2(CNC(=O)[C@@H](C)Oc3cc(C)c(Cl)c(C)c3)CCCCC2)CC1 ZINC000028293527 556450986 /nfs/dbraw/zinc/45/09/86/556450986.db2.gz JZEWOBRRPVKXOE-HXUWFJFHSA-N 1 0 436.040 4.181 50 0 IIAARO Cc1c(C[NH+]2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)cnn1C ZINC000014888442 556455770 /nfs/dbraw/zinc/45/57/70/556455770.db2.gz BQFHZMVYOPEGFQ-HSZRJFAPSA-N 1 0 436.625 4.386 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)[NH+](C)C)cc1 ZINC000013128560 556477778 /nfs/dbraw/zinc/47/77/78/556477778.db2.gz FUVDNZQCNSVZDX-LOSJGSFVSA-N 1 0 444.531 4.182 50 0 IIAARO Cc1ccccc1C[NH+]1CCN(c2cccc3c2C(=O)N(Cc2ccccc2F)C3=O)CC1 ZINC000015008550 556482600 /nfs/dbraw/zinc/48/26/00/556482600.db2.gz QPCZFBVGTBSLBK-UHFFFAOYSA-N 1 0 443.522 4.253 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)C[NH+]2CCCCCC2)C1 ZINC000015062398 556490474 /nfs/dbraw/zinc/49/04/74/556490474.db2.gz LZUWDAQGGQOTJQ-GOSISDBHSA-N 1 0 435.996 4.182 50 0 IIAARO COc1ccc(CC[N@H+](C)[C@@H]2CCCN(C(=O)CCCc3cccs3)C2)cc1OC ZINC000015066090 556492747 /nfs/dbraw/zinc/49/27/47/556492747.db2.gz PQFMTKQMIXDXBO-HXUWFJFHSA-N 1 0 430.614 4.254 50 0 IIAARO COc1cccc(C(=O)N2CCC[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 ZINC000015076470 556499564 /nfs/dbraw/zinc/49/95/64/556499564.db2.gz ARQIZYJGCPNAPK-NRFANRHFSA-N 1 0 447.501 4.141 50 0 IIAARO O=C(CCc1ccco1)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000015079681 556500761 /nfs/dbraw/zinc/50/07/61/556500761.db2.gz WTQNXZPYVMZAKP-HSZRJFAPSA-N 1 0 428.548 4.271 50 0 IIAARO CCCc1cc(=O)oc2cc(OCC(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)c(Cl)cc12 ZINC000013556242 556516474 /nfs/dbraw/zinc/51/64/74/556516474.db2.gz QGMLUOOLQXDDIU-UHFFFAOYSA-N 1 0 434.964 4.203 50 0 IIAARO COc1ccc(-c2cc3nc(C)cc(N4CC[NH+](C5CCCCC5)CC4)n3n2)cc1OC ZINC000015670883 556541866 /nfs/dbraw/zinc/54/18/66/556541866.db2.gz BOKHWNQMQCREDS-UHFFFAOYSA-N 1 0 435.572 4.177 50 0 IIAARO CCN(CC(F)(F)F)C(=O)[C@@H]1CCC[N@@H+]([C@H](C(=O)Nc2ccccc2)c2ccccc2)C1 ZINC000072305225 556550625 /nfs/dbraw/zinc/55/06/25/556550625.db2.gz VGTHDNVHMOVQIF-CTNGQTDRSA-N 1 0 447.501 4.489 50 0 IIAARO O=C(C[C@@H]1CC[N@H+](Cc2ccccc2)C1)NCC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000072306939 556560833 /nfs/dbraw/zinc/56/08/33/556560833.db2.gz OSLAKVQNOKUKMV-QFIPXVFZSA-N 1 0 434.580 4.298 50 0 IIAARO COc1cc(NC(=O)C[N@H+](CCCO)[C@H]2CCCc3ccccc32)c(OC)cc1Cl ZINC000072308756 556567375 /nfs/dbraw/zinc/56/73/75/556567375.db2.gz TZNNZXYGIWOCMD-FQEVSTJZSA-N 1 0 432.948 4.058 50 0 IIAARO Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)o1 ZINC000015994235 556571746 /nfs/dbraw/zinc/57/17/46/556571746.db2.gz ZJPQGSMOPYDKCM-BWAHOGKJSA-N 1 0 443.547 4.140 50 0 IIAARO CCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@H]2c2ccccc2)CC1 ZINC000036344291 556597043 /nfs/dbraw/zinc/59/70/43/556597043.db2.gz WAPMMZLUWVPJLQ-VWLOTQADSA-N 1 0 447.579 4.256 50 0 IIAARO CCN(CC)C(=O)[C@H]1CCC[N@@H+]([C@@H]2CCC(=O)N(Cc3ccc4ccccc4c3)CC2)C1 ZINC000039357083 556627985 /nfs/dbraw/zinc/62/79/85/556627985.db2.gz WAUKMIDDXCQJPJ-LOSJGSFVSA-N 1 0 435.612 4.301 50 0 IIAARO CCc1ccc2nc(N(CCC[NH+](C)C)C(=O)c3ccc(OC)c(OC)c3)sc2c1 ZINC000005122313 556638187 /nfs/dbraw/zinc/63/81/87/556638187.db2.gz DCSWMSWXOBJCPQ-UHFFFAOYSA-N 1 0 427.570 4.474 50 0 IIAARO COCCN(C[C@H]1C[N@H+](Cc2ccccc2F)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000248150424 556669294 /nfs/dbraw/zinc/66/92/94/556669294.db2.gz GTPXADIQRVKYFE-GGAORHGYSA-N 1 0 430.539 4.311 50 0 IIAARO CC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)CC(C)C ZINC000248229177 556676569 /nfs/dbraw/zinc/67/65/69/556676569.db2.gz KFBPRVOSTGVXRB-SIKLNZKXSA-N 1 0 448.604 4.121 50 0 IIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cccc(NC(=O)c2nnc(C3CC3)s2)c1 ZINC000033023038 556691097 /nfs/dbraw/zinc/69/10/97/556691097.db2.gz CTFKSLYPINLIIG-IBGZPJMESA-N 1 0 441.601 4.052 50 0 IIAARO COc1cccc(CC(=O)N(CC(C)(C)C[NH+](C)C)c2ccc(Br)cn2)c1 ZINC000253430655 556697354 /nfs/dbraw/zinc/69/73/54/556697354.db2.gz XJTKYMKRTBRTHX-UHFFFAOYSA-N 1 0 434.378 4.016 50 0 IIAARO CCn1c2ccccc2nc1CN(CCOC)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000019222987 556716254 /nfs/dbraw/zinc/71/62/54/556716254.db2.gz UNSBLPXESLAUPH-QFIPXVFZSA-N 1 0 446.639 4.384 50 0 IIAARO C[NH+](C)CCNC(=O)c1cccc([C@@H]2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)c1 ZINC000033035298 556717709 /nfs/dbraw/zinc/71/77/09/556717709.db2.gz RCOQFIAFBRIYJC-LJQANCHMSA-N 1 0 428.964 4.043 50 0 IIAARO Cc1cccc(C(=O)N2CCC[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 ZINC000055037048 556732372 /nfs/dbraw/zinc/73/23/72/556732372.db2.gz OFDHNHRUAWGOPF-JOCHJYFZSA-N 1 0 431.502 4.441 50 0 IIAARO CCOc1ccc2nc(N3CCC[N@H+](Cc4cccn4-c4ccccn4)CC3)nc(C)c2c1 ZINC000055100004 556734620 /nfs/dbraw/zinc/73/46/20/556734620.db2.gz UHQLFEROPXPUDT-UHFFFAOYSA-N 1 0 442.567 4.235 50 0 IIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)NCc1cccc(OC[C@H]2CCCO2)c1 ZINC000058244870 556775051 /nfs/dbraw/zinc/77/50/51/556775051.db2.gz LAUHZCPUDROVBJ-XMMPIXPASA-N 1 0 425.573 4.086 50 0 IIAARO CCCCc1[nH]c(SCC(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)nc1C ZINC000004629790 556796908 /nfs/dbraw/zinc/79/69/08/556796908.db2.gz VSARXFAGNRLFNO-UHFFFAOYSA-N 1 0 430.662 4.266 50 0 IIAARO Cc1nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc(N2CCCC2)[nH+]1 ZINC000067601743 556843260 /nfs/dbraw/zinc/84/32/60/556843260.db2.gz VEXPTFCGTYTSPW-UHFFFAOYSA-N 1 0 427.552 4.015 50 0 IIAARO CN(Cc1nc(-c2cccs2)no1)C(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000067630096 556845081 /nfs/dbraw/zinc/84/50/81/556845081.db2.gz ROIVZFQPQFMAMP-UHFFFAOYSA-N 1 0 430.961 4.322 50 0 IIAARO CC(=O)Nc1ccc(-c2cc(C(=O)NCCC[NH+]3CCCC3)c3cc(C)ccc3n2)cc1 ZINC000033106398 556858834 /nfs/dbraw/zinc/85/88/34/556858834.db2.gz WSAUINYLHIQWDT-UHFFFAOYSA-N 1 0 430.552 4.384 50 0 IIAARO CCOCc1cc(C[N@@H+]2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)ccc1OC ZINC000019733174 556877032 /nfs/dbraw/zinc/87/70/32/556877032.db2.gz CHSZDBVHLCYGMB-QHCPKHFHSA-N 1 0 441.591 4.157 50 0 IIAARO NS(=O)(=O)c1ccc(CC[NH2+]Cc2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 ZINC000019872530 556935831 /nfs/dbraw/zinc/93/58/31/556935831.db2.gz PZXUBIZETDAMCC-UHFFFAOYSA-N 1 0 425.337 4.233 50 0 IIAARO Cc1c2cc(C)ccc2oc1C(=O)NC[C@H](c1ccc(Cl)cc1)N1CC[NH+](C)CC1 ZINC000019902116 556942301 /nfs/dbraw/zinc/94/23/01/556942301.db2.gz RQKSGOZICFJJBC-OAQYLSRUSA-N 1 0 425.960 4.422 50 0 IIAARO CC(=O)Nc1nc(C(=O)N(Cc2ccc(Cl)c(Cl)c2)CC(C)(C)[NH+](C)C)cs1 ZINC000048374983 557076278 /nfs/dbraw/zinc/07/62/78/557076278.db2.gz WQNHYQXOLBIYAW-UHFFFAOYSA-N 1 0 443.400 4.391 50 0 IIAARO COc1ccccc1N1CCC([N@@H+]2CCC[C@H](N3CCN(c4ccccc4C)CC3)C2)CC1 ZINC000023375044 557088821 /nfs/dbraw/zinc/08/88/21/557088821.db2.gz ATKMXCNNXUOSGT-VWLOTQADSA-N 1 0 448.655 4.259 50 0 IIAARO O=C(NCCc1cscn1)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000023429857 557092184 /nfs/dbraw/zinc/09/21/84/557092184.db2.gz ICLABTNQSDHNCB-UHFFFAOYSA-N 1 0 435.593 4.202 50 0 IIAARO Cc1ccc([C@@H]([NH2+]CC(=O)Nc2ccc(CN3CCOCC3)cc2)c2ccccc2)cc1 ZINC000023880938 557122578 /nfs/dbraw/zinc/12/25/78/557122578.db2.gz JMYVIROFLIHDEF-MHZLTWQESA-N 1 0 429.564 4.145 50 0 IIAARO COc1ccccc1N1CC[NH+](CCCCCCOc2c(OC)cccc2OC)CC1 ZINC000004807559 557134489 /nfs/dbraw/zinc/13/44/89/557134489.db2.gz HAHLLJRKAUQGPT-UHFFFAOYSA-N 1 0 428.573 4.474 50 0 IIAARO O=C(C[N@H+](CCc1cccs1)Cc1cccs1)Nc1ccc(N2CCOCC2)cc1 ZINC000024864645 557174933 /nfs/dbraw/zinc/17/49/33/557174933.db2.gz ZKGUJWXZRWNAGO-UHFFFAOYSA-N 1 0 441.622 4.330 50 0 IIAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)N1N=CC[C@H]1c1ccccc1 ZINC000096698017 557204508 /nfs/dbraw/zinc/20/45/08/557204508.db2.gz CCRXTPFELDRUTA-SANMLTNESA-N 1 0 438.575 4.353 50 0 IIAARO COCCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@@H]12)C(=O)CCn1ccc2cccc(OC)c21 ZINC000583647600 557241290 /nfs/dbraw/zinc/24/12/90/557241290.db2.gz QOHABHYRBNGTAM-GOTSBHOMSA-N 1 0 441.616 4.170 50 0 biogenic IIAARO CC[NH+]1CCN(c2ccc(NC(=O)CSc3nc4ccccc4s3)c(C)c2)CC1 ZINC000026909108 557250939 /nfs/dbraw/zinc/25/09/39/557250939.db2.gz QFHIYCHOUVXSMU-UHFFFAOYSA-N 1 0 426.611 4.477 50 0 IIAARO Cc1ccc(C(C)C)c(OCC(=O)NC[C@@H](c2ccc(Cl)cc2)N2CC[NH+](C)CC2)c1 ZINC000027793227 557274493 /nfs/dbraw/zinc/27/44/93/557274493.db2.gz OYRSEABCHZMCNK-QHCPKHFHSA-N 1 0 444.019 4.256 50 0 IIAARO COc1ccc([C@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)[NH+]2CCCCC2)c(OC)c1 ZINC000024023132 557391541 /nfs/dbraw/zinc/39/15/41/557391541.db2.gz JQUFNQUCFJMPIN-XMMPIXPASA-N 1 0 438.524 4.096 50 0 IIAARO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=S)NC(C)C)[N@H+](Cc1cccc(C)c1)CC2 ZINC000103051994 557416940 /nfs/dbraw/zinc/41/69/40/557416940.db2.gz GUGWXKDUQGFROS-UUOWRZLLSA-N 1 0 441.641 4.373 50 0 IIAARO O=C(C[C@@H](c1c[nH]c2ccc(Cl)cc21)c1ccc(Cl)cc1)NCCN1CCOCC1 ZINC000096276385 557450370 /nfs/dbraw/zinc/45/03/70/557450370.db2.gz BZFJZDPYIXBWMN-LJQANCHMSA-N 1 0 446.378 4.445 50 0 IIAARO CN1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000106022160 557512525 /nfs/dbraw/zinc/51/25/25/557512525.db2.gz JSHDBMIVKDWATG-ZHRMCQFGSA-N 1 0 435.886 4.250 50 0 IIAARO O=C(Nc1ccccc1Oc1ccccc1)N[C@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1CO ZINC000107357550 557535562 /nfs/dbraw/zinc/53/55/62/557535562.db2.gz KJKUGEAELYWBPP-GGAORHGYSA-N 1 0 431.536 4.483 50 0 IIAARO Cc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(NCCC[NH+](C)C)o2)cc1 ZINC000039404187 557646873 /nfs/dbraw/zinc/64/68/73/557646873.db2.gz CEZGPABXQDYLFC-UHFFFAOYSA-N 1 0 433.961 4.500 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)nc(C(F)F)n3C)[NH+]2CCCCC2)cc1 ZINC000225567229 557743664 /nfs/dbraw/zinc/74/36/64/557743664.db2.gz SYFOMZOWUYLFDF-OAQYLSRUSA-N 1 0 442.510 4.477 50 0 IIAARO Brc1cnc(Br)c(NC2CC[NH+](Cc3ccccn3)CC2)c1 ZINC000225817696 557780632 /nfs/dbraw/zinc/78/06/32/557780632.db2.gz OJYDWWNXGRQOFL-UHFFFAOYSA-N 1 0 426.156 4.078 50 0 IIAARO COc1ccc([C@@H]2CCCCCN2CN2C(=O)N[C@](C)(c3ccc(F)c(F)c3)C2=O)cc1 ZINC000229969381 557834433 /nfs/dbraw/zinc/83/44/33/557834433.db2.gz PQSXDVDBONCONJ-XUZZJYLKSA-N 1 0 443.494 4.315 50 0 IIAARO CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCC[NH+](C)C)c2c1C ZINC000002628360 562928735 /nfs/dbraw/zinc/92/87/35/562928735.db2.gz YLYQGWVQALITSD-UHFFFAOYSA-N 1 0 430.599 4.442 50 0 IIAARO CC[NH+](CC)CCCNC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1 ZINC000008603314 562956012 /nfs/dbraw/zinc/95/60/12/562956012.db2.gz ROAUDSKMQTXXMJ-UHFFFAOYSA-N 1 0 436.600 4.452 50 0 IIAARO CC[NH+](CC)CCNC(=O)c1ccc(-c2nc(CN3CCc4ccccc43)c(C)o2)cc1 ZINC000008610841 562958319 /nfs/dbraw/zinc/95/83/19/562958319.db2.gz NWPSTWDXUGBIQV-UHFFFAOYSA-N 1 0 432.568 4.284 50 0 IIAARO Cc1ccc(OCC[NH+]2CCN(c3nc4ccccc4c(NCc4ccco4)n3)CC2)cc1 ZINC000008830268 562964790 /nfs/dbraw/zinc/96/47/90/562964790.db2.gz XXBPADLROQPABQ-UHFFFAOYSA-N 1 0 443.551 4.344 50 0 IIAARO Cc1ccccc1[S@](=O)Cc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)o1 ZINC000009115472 562967188 /nfs/dbraw/zinc/96/71/88/562967188.db2.gz LSDRXLPUGPHHND-HKBQPEDESA-N 1 0 436.577 4.290 50 0 IIAARO COCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)C[C@@H](c1ccsc1)n1cccc1 ZINC000263586221 568759462 /nfs/dbraw/zinc/75/94/62/568759462.db2.gz RJYDVNNGTAGUTL-WWNPGLIZSA-N 1 0 429.630 4.269 50 0 biogenic IIAARO O=C(Nc1ccccc1Oc1ccccc1)N[C@H]1CC[N@@H+](Cc2ccccc2)C[C@H]1CO ZINC000084535859 568798620 /nfs/dbraw/zinc/79/86/20/568798620.db2.gz KJKUGEAELYWBPP-GMAHTHKFSA-N 1 0 431.536 4.483 50 0 IIAARO CCOC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CC[NH2+]CC2)cc1 ZINC000015726881 568812473 /nfs/dbraw/zinc/81/24/73/568812473.db2.gz UGJFETOMJAXKPZ-UHFFFAOYSA-N 1 0 446.551 4.385 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H](CC(C)C)[NH2+][C@@]12C(=O)Nc1ccccc12 ZINC000016026676 568864651 /nfs/dbraw/zinc/86/46/51/568864651.db2.gz SLKDYJURTYHIJA-WSZRMNBISA-N 1 0 427.932 4.159 50 0 IIAARO CC(C)[C@@H]([NH2+]CC(=O)NCCSCc1cccs1)c1ccc2c(c1)OCCCO2 ZINC000016047151 568868874 /nfs/dbraw/zinc/86/88/74/568868874.db2.gz QZHWIIGIULOSQF-JOCHJYFZSA-N 1 0 434.627 4.246 50 0 IIAARO C[C@@H]([NH2+]CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc2c(c1)CCCC2 ZINC000012942981 568870265 /nfs/dbraw/zinc/87/02/65/568870265.db2.gz DUIMQGOMEYKVQL-OAHLLOKOSA-N 1 0 443.473 4.454 50 0 IIAARO Cn1c(=O)n(C2CC[NH+](Cc3ccc(OCc4ccccc4)cc3)CC2)nc1C(F)(F)F ZINC000575616652 568881505 /nfs/dbraw/zinc/88/15/05/568881505.db2.gz WBABXPHLAMLCIZ-UHFFFAOYSA-N 1 0 446.473 4.017 50 0 IIAARO Cc1nc(-c2ccc(S(=O)(=O)NC[C@H](c3csc4ccccc43)N(C)C)cc2)co1 ZINC000575622196 568883124 /nfs/dbraw/zinc/88/31/24/568883124.db2.gz XMVJSZPVJBBXQG-OAQYLSRUSA-N 1 0 441.578 4.446 50 0 IIAARO O=C(c1ccc(N2CCC(Cc3ccccc3)CC2)nn1)N1CC[NH+](C2CCCCC2)CC1 ZINC000090424005 568885872 /nfs/dbraw/zinc/88/58/72/568885872.db2.gz IADJQIISSMOTIL-UHFFFAOYSA-N 1 0 447.627 4.026 50 0 IIAARO COc1ccc2nc(N3CCC[C@H](C(=O)NCCC[NH+]4C[C@H](C)C[C@@H](C)C4)C3)sc2c1 ZINC000245294945 568914271 /nfs/dbraw/zinc/91/42/71/568914271.db2.gz CQICWBGTNIQDSJ-QRVBRYPASA-N 1 0 444.645 4.006 50 0 IIAARO CN(c1ccc(NC(=O)N2CCCC[C@H]([NH+]3CCN(C)CC3)C2)cc1F)C1CCCCC1 ZINC000089382620 568921507 /nfs/dbraw/zinc/92/15/07/568921507.db2.gz UBCWHYYNRVPWDZ-QFIPXVFZSA-N 1 0 445.627 4.228 50 0 IIAARO CCN(CC)c1cc(C(C)C)nc(SCc2ccc(C(=O)NCC[NH+](C)C)cc2)n1 ZINC000006694830 568952505 /nfs/dbraw/zinc/95/25/05/568952505.db2.gz DHPMIFHGATVARG-UHFFFAOYSA-N 1 0 429.634 4.030 50 0 IIAARO COc1ccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H](O)COc2ccccc2C)cc1 ZINC000036102330 568952668 /nfs/dbraw/zinc/95/26/68/568952668.db2.gz NWAQBNQPCPNEPH-JOCHJYFZSA-N 1 0 435.520 4.174 50 0 IIAARO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](c3ccccc3)C2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000036163081 568967907 /nfs/dbraw/zinc/96/79/07/568967907.db2.gz CFYSQFVGGMADQS-URXFXBBRSA-N 1 0 433.552 4.046 50 0 IIAARO COc1cccc(C[N@H+](C[C@@H](O)Cc2ccccc2)C[C@@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000169677683 568989663 /nfs/dbraw/zinc/98/96/63/568989663.db2.gz JXRLMHSLBVGCKH-AHWVRZQESA-N 1 0 448.538 4.433 50 0 IIAARO Cc1ccc(C2=NO[C@H](C[N@H+](Cc3cccc(Cl)c3)C[C@@H](O)COC(C)C)C2)cc1 ZINC000169680054 568990607 /nfs/dbraw/zinc/99/06/07/568990607.db2.gz QVHFCVVXVMGGMB-PKTZIBPZSA-N 1 0 430.976 4.430 50 0 IIAARO CC(C)OC[C@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C1CCCCC1 ZINC000169679146 568990786 /nfs/dbraw/zinc/99/07/86/568990786.db2.gz CTGVYPRVVMKBHQ-SJLPKXTDSA-N 1 0 447.645 4.030 50 0 IIAARO CCC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309142 568995938 /nfs/dbraw/zinc/99/59/38/568995938.db2.gz OPZKSNAVAZBEPP-OFNKIYASSA-N 1 0 444.641 4.434 50 0 IIAARO CCC[C@@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309378 568995972 /nfs/dbraw/zinc/99/59/72/568995972.db2.gz MHHOBLVUYIZPRQ-IRLDBZIGSA-N 1 0 444.641 4.353 50 0 IIAARO CC(C)OC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCCC1)CC1CC1 ZINC000036313041 568998153 /nfs/dbraw/zinc/99/81/53/568998153.db2.gz JNOFZXICWRFDQQ-QFIPXVFZSA-N 1 0 427.589 4.330 50 0 IIAARO CC(=O)Nc1ccc(SCC(=O)NCc2ccc(C[N@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000036397453 569100446 /nfs/dbraw/zinc/10/04/46/569100446.db2.gz MDJXRJZBTTULGJ-SFHVURJKSA-N 1 0 425.598 4.285 50 0 IIAARO O=C(NCC[NH+]1CCCCCC1)c1ccc(NC(=O)C2CC2)cc1N1CCCCCC1 ZINC000065166045 569113136 /nfs/dbraw/zinc/11/31/36/569113136.db2.gz ARCGXWBCZXDIMM-UHFFFAOYSA-N 1 0 426.605 4.021 50 0 IIAARO COc1cc(OC)cc(-c2nc(-c3ccc4c(c3)ncn4CC[NH+]3CCCCC3)no2)c1 ZINC000065255073 569122868 /nfs/dbraw/zinc/12/28/68/569122868.db2.gz XLMGGZAFLONHBJ-UHFFFAOYSA-N 1 0 433.512 4.256 50 0 IIAARO Cc1nc2cc(NC(=O)c3ccc(Nc4ncccn4)cc3)ccc2n1CCC[NH+](C)C ZINC000170625161 569148418 /nfs/dbraw/zinc/14/84/18/569148418.db2.gz MWTNKICUERAMCN-UHFFFAOYSA-N 1 0 429.528 4.082 50 0 IIAARO C[C@H](NC(=O)Cc1ccc(F)cc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1 ZINC000016891192 569165746 /nfs/dbraw/zinc/16/57/46/569165746.db2.gz RXNBHGVAWGBWGV-DFBJGRDBSA-N 1 0 437.584 4.498 50 0 IIAARO Nc1c2c(nn1Cc1ccccc1)nc(NCC[NH+]1CCCCC1)nc2-c1ccccc1F ZINC000037358816 569176743 /nfs/dbraw/zinc/17/67/43/569176743.db2.gz RKTOBTJZOAVTJF-UHFFFAOYSA-N 1 0 445.546 4.161 50 0 IIAARO O=C(Cc1cccc(N(Cc2ccccc2)C(=O)c2ccco2)c1)NCC[NH+]1CCCCC1 ZINC000037600555 569202369 /nfs/dbraw/zinc/20/23/69/569202369.db2.gz HTAJKCNHMQOENY-UHFFFAOYSA-N 1 0 445.563 4.271 50 0 IIAARO COC(=O)C(C)(C)C(C)(C)[NH2+]CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000079109511 569326018 /nfs/dbraw/zinc/32/60/18/569326018.db2.gz JTCUOUKOSAWCJK-HNNXBMFYSA-N 1 0 433.599 4.055 50 0 IIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)NCc4ccccc4OC)ccc3n2)CC1 ZINC000020153508 569353608 /nfs/dbraw/zinc/35/36/08/569353608.db2.gz XAIRCOIEYNSOEH-UHFFFAOYSA-N 1 0 449.624 4.180 50 0 IIAARO C[C@@H]1C[C@@H](NC(=O)COc2ccc(Oc3ccccn3)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000095408996 569365055 /nfs/dbraw/zinc/36/50/55/569365055.db2.gz YJOAPKMPADYJON-IRLDBZIGSA-N 1 0 431.536 4.422 50 0 IIAARO C[C@H]1CCc2c(F)cccc2[C@@H]1[NH2+]CC(=O)N(C)c1ccccc1C(=O)NCc1ccco1 ZINC000095462628 569370080 /nfs/dbraw/zinc/37/00/80/569370080.db2.gz XWWOYBGJNMZRRV-SSOJOUAXSA-N 1 0 449.526 4.225 50 0 IIAARO C[C@@H]1CCc2c(F)cccc2[C@@H]1[NH2+]CC(=O)N(C)c1ccccc1C(=O)NCc1ccco1 ZINC000095462627 569370146 /nfs/dbraw/zinc/37/01/46/569370146.db2.gz XWWOYBGJNMZRRV-CRICUBBOSA-N 1 0 449.526 4.225 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)/C=C\c1c(C)nc2sc(C)cn12)c1cccc(OC)c1 ZINC000096129771 569385739 /nfs/dbraw/zinc/38/57/39/569385739.db2.gz HYWCOPSFCFJXFY-GMGKOPGTSA-N 1 0 426.586 4.234 50 0 IIAARO O=C(NCCc1cccs1)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000096457216 569400761 /nfs/dbraw/zinc/40/07/61/569400761.db2.gz UEDKFWSYNSLDHS-ZCYQVOJMSA-N 1 0 449.595 4.109 50 0 IIAARO O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1C[N@@H+]1CCC[C@@H]2CCCC[C@@H]21 ZINC000057536246 569439465 /nfs/dbraw/zinc/43/94/65/569439465.db2.gz ZFEWDPAJNNOVCY-ZEQRLZLVSA-N 1 0 431.580 4.375 50 0 IIAARO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000008939558 569488258 /nfs/dbraw/zinc/48/82/58/569488258.db2.gz HWAHFMOOZCAWFA-SJORKVTESA-N 1 0 434.565 4.240 50 0 IIAARO C[C@H](C(=O)Nc1ccc(F)c(F)c1)[N@H+](C)CCCc1cc(-c2ccc(F)cc2)n(C)n1 ZINC000040155678 569493934 /nfs/dbraw/zinc/49/39/34/569493934.db2.gz SXHGQJVXVSTOGE-OAHLLOKOSA-N 1 0 430.474 4.396 50 0 IIAARO CCc1c(C)sc2nc3n(CCC[NH+](C)C)nc(SCc4ccccc4)n3c(=O)c12 ZINC000040268621 569497514 /nfs/dbraw/zinc/49/75/14/569497514.db2.gz URTWOVQECLRTCP-UHFFFAOYSA-N 1 0 441.626 4.221 50 0 IIAARO CCC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000245280373 569502030 /nfs/dbraw/zinc/50/20/30/569502030.db2.gz OPZKSNAVAZBEPP-NZQKXSOJSA-N 1 0 444.641 4.434 50 0 IIAARO CC[N@@H+]1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccc(OC)c(OC)c2)C1 ZINC000009151106 569507410 /nfs/dbraw/zinc/50/74/10/569507410.db2.gz IPVYSZNOPHZHFF-UHFFFAOYSA-N 1 0 440.569 4.256 50 0 IIAARO CC[NH+](CC)CCCNC(=O)CCCN1c2cc(Cl)ccc2Oc2ncccc2C1=O ZINC000009151519 569507504 /nfs/dbraw/zinc/50/75/04/569507504.db2.gz IYVLWFMIAZDAFL-UHFFFAOYSA-N 1 0 444.963 4.116 50 0 IIAARO COC(=O)c1ccc(C(=O)N(CCC[NH+](C)C)c2nc3ccc(Cl)cc3s2)cc1 ZINC000009151888 569507614 /nfs/dbraw/zinc/50/76/14/569507614.db2.gz WCZCCTWSYHXAIV-UHFFFAOYSA-N 1 0 431.945 4.335 50 0 IIAARO O=C(Cn1c2ccccc2nc1-c1cscn1)NCC1([NH+]2CCCCC2)CCCCC1 ZINC000009201945 569511209 /nfs/dbraw/zinc/51/12/09/569511209.db2.gz CKANBDNPKIETSJ-UHFFFAOYSA-N 1 0 437.613 4.465 50 0 IIAARO COc1ccc([C@H](CNC(=O)CSc2ncnc3sccc32)[NH+]2CCCCC2)cc1 ZINC000009217212 569512274 /nfs/dbraw/zinc/51/22/74/569512274.db2.gz OFYRMWXVHLNDSB-IBGZPJMESA-N 1 0 442.610 4.135 50 0 IIAARO CCC[NH+]1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccc4c(c3)OCCO4)=NN12 ZINC000009360116 569525746 /nfs/dbraw/zinc/52/57/46/569525746.db2.gz ROEGVQQTARXSQJ-NRFANRHFSA-N 1 0 449.551 4.212 50 0 IIAARO CC[NH+]1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccc(OC)cc3OC)=NN12 ZINC000009462216 569537223 /nfs/dbraw/zinc/53/72/23/569537223.db2.gz IQWYHBFTWHYGOR-OAQYLSRUSA-N 1 0 437.540 4.068 50 0 IIAARO CC[NH+](CC)CCNC(=O)[C@@H]1CS[C@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C ZINC000009850343 569571377 /nfs/dbraw/zinc/57/13/77/569571377.db2.gz AVESIZBZFIQMDF-PKOBYXMFSA-N 1 0 442.025 4.149 50 0 IIAARO O=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1C[NH+]1CCCCC1 ZINC000010281849 569580460 /nfs/dbraw/zinc/58/04/60/569580460.db2.gz NJSBEYKAYWDGJR-UHFFFAOYSA-N 1 0 427.976 4.152 50 0 IIAARO O=C(NCc1ccccc1Cl)C(=O)NC[C@@H](c1cccc2ccccc21)[NH+]1CCCC1 ZINC000010334187 569581132 /nfs/dbraw/zinc/58/11/32/569581132.db2.gz AHTNCTHPSUHKJK-QHCPKHFHSA-N 1 0 435.955 4.063 50 0 IIAARO Cc1nc(SCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)[nH]c1Cc1ccccc1 ZINC000010393542 569581871 /nfs/dbraw/zinc/58/18/71/569581871.db2.gz POBFVJUVMKLQTI-UHFFFAOYSA-N 1 0 434.609 4.182 50 0 IIAARO C[NH+]1CCN(c2ccc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)cc2)CC1 ZINC000009161332 132307401 /nfs/dbraw/zinc/30/74/01/132307401.db2.gz ZISACVKNFVFGAB-UHFFFAOYSA-N 1 0 439.515 4.464 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cc4c(C)nn(CC(C)C)c4s3)cc2)CC1 ZINC000009550015 132321368 /nfs/dbraw/zinc/32/13/68/132321368.db2.gz BICSDMXEUQBQLV-UHFFFAOYSA-N 1 0 425.602 4.456 50 0 IIAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000009907990 132331447 /nfs/dbraw/zinc/33/14/47/132331447.db2.gz OPEJQWNZMLUMPL-UHFFFAOYSA-N 1 0 436.339 4.174 50 0 IIAARO Fc1ccccc1N1CC[NH+](C2CCN(Cc3cccc(Br)c3)CC2)CC1 ZINC000009933464 132331920 /nfs/dbraw/zinc/33/19/20/132331920.db2.gz OLFJNSYWRJMGFB-UHFFFAOYSA-N 1 0 432.381 4.375 50 0 IIAARO CCOc1ccccc1N1CC[NH+]([C@H]2CCC(=O)N(Cc3ccc(F)c(F)c3)CC2)CC1 ZINC000011786021 132339726 /nfs/dbraw/zinc/33/97/26/132339726.db2.gz UTVYESZSVZQEAC-FQEVSTJZSA-N 1 0 443.538 4.067 50 0 IIAARO CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1c(F)cccc1F)C3 ZINC000020775039 519764931 /nfs/dbraw/zinc/76/49/31/519764931.db2.gz SDALQPQQVXNXBI-OAHLLOKOSA-N 1 0 447.551 4.198 50 0 IIAARO CCOC(=O)C1=C(C[NH+]2CCC(C)CC2)N(CC)C(=O)N[C@@H]1c1ccc(C(C)C)cc1 ZINC000035991247 520511325 /nfs/dbraw/zinc/51/13/25/520511325.db2.gz QIJAABDENCJIFR-HSZRJFAPSA-N 1 0 427.589 4.445 50 0 IIAARO CCOc1c(Cl)cc(C(=O)Nc2ccc(N3CC[NH+](CC)CC3)cc2C)cc1OC ZINC000012606890 520596211 /nfs/dbraw/zinc/59/62/11/520596211.db2.gz ACHUELORUPZLMX-UHFFFAOYSA-N 1 0 431.964 4.450 50 0 IIAARO CC[NH+](CC)CCCN1C(=O)c2cc3occc3n2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021526666 520605620 /nfs/dbraw/zinc/60/56/20/520605620.db2.gz KOBYXNIUTMPXST-RUZDIDTESA-N 1 0 442.604 4.020 50 0 IIAARO CC[NH+](CC)CCN(C(=O)c1ccc(C(C)=O)cc1)c1nc2cc3c(cc2s1)OCO3 ZINC000012140876 520638578 /nfs/dbraw/zinc/63/85/78/520638578.db2.gz HMYCTLWORQKUED-UHFFFAOYSA-N 1 0 439.537 4.216 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)Cc1ccc(OCc2c(C)noc2C)cc1)Cc1ccccc1 ZINC000023197024 520832987 /nfs/dbraw/zinc/83/29/87/520832987.db2.gz WXCHVDQSUQEGMR-XMMPIXPASA-N 1 0 449.595 4.482 50 0 IIAARO CC[NH+](CC)[C@@H]1CCN(Cc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn32)C1 ZINC000022918693 520846753 /nfs/dbraw/zinc/84/67/53/520846753.db2.gz UXBXUFJPKWKPHO-HXUWFJFHSA-N 1 0 446.039 4.310 50 0 IIAARO CCOc1ccc(NC(=O)CN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000020766666 521058317 /nfs/dbraw/zinc/05/83/17/521058317.db2.gz HMAXUYYRQUPOJJ-UHFFFAOYSA-N 1 0 427.548 4.411 50 0 IIAARO CCN(Cc1cnn(C)c1)C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012458922 521437873 /nfs/dbraw/zinc/43/78/73/521437873.db2.gz XIJKXKPJRFICGU-UHFFFAOYSA-N 1 0 446.595 4.168 50 0 IIAARO CCOC(=O)c1nc2onc(C)c2c(NCC2CC[NH+](Cc3cccc(Cl)c3)CC2)n1 ZINC000021646300 521599787 /nfs/dbraw/zinc/59/97/87/521599787.db2.gz KVTSBPUIRAZUDE-UHFFFAOYSA-N 1 0 443.935 4.080 50 0 IIAARO CCCn1ncc(CN2CCC[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1C ZINC000022851630 521672017 /nfs/dbraw/zinc/67/20/17/521672017.db2.gz DDIVFQUMAVDBJJ-QHCPKHFHSA-N 1 0 449.565 4.407 50 0 IIAARO CC[NH+]1CCN([C@@H](C)CNc2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc32)CC1 ZINC000041157321 521691250 /nfs/dbraw/zinc/69/12/50/521691250.db2.gz CPWNCBVEVVCHGR-IBGZPJMESA-N 1 0 442.567 4.390 50 0 IIAARO CCN1C[C@H](C[NH2+]Cc2cn(-c3ccc(OC)cc3)nc2-c2ccccc2Cl)CC1=O ZINC000012744753 521729742 /nfs/dbraw/zinc/72/97/42/521729742.db2.gz PWHAQUIZWCEPMJ-KRWDZBQOSA-N 1 0 438.959 4.159 50 0 IIAARO COc1cc(-c2n[nH]cc2C[NH+]2CCC(OCc3ccccc3)CC2)cc(OC)c1OC ZINC000012306451 521900977 /nfs/dbraw/zinc/90/09/77/521900977.db2.gz NXZMBNKWZKTJGT-UHFFFAOYSA-N 1 0 437.540 4.284 50 0 IIAARO CCc1[nH]nc(C(=O)N(CC(C)C)CC2CC[NH+](Cc3ccccc3OC)CC2)c1C ZINC000012302341 522133325 /nfs/dbraw/zinc/13/33/25/522133325.db2.gz NLNHAPXSYJFIJW-UHFFFAOYSA-N 1 0 426.605 4.300 50 0 IIAARO COc1cc(C[NH+]2CCC(CO)(Cc3ccccc3C(F)(F)F)CC2)cc2c1OCO2 ZINC000020775161 522369565 /nfs/dbraw/zinc/36/95/65/522369565.db2.gz BFWQIMLPNIJQSE-UHFFFAOYSA-N 1 0 437.458 4.260 50 0 IIAARO CN(CCOc1ccccc1)C(=O)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012298180 522915745 /nfs/dbraw/zinc/91/57/45/522915745.db2.gz ASFMDVAADKUQJG-UHFFFAOYSA-N 1 0 445.563 4.276 50 0 IIAARO COc1ccc(-c2nc(/C=C/C(=O)NC[C@@H](c3ccc(OC)cc3)[NH+](C)C)cs2)cc1 ZINC000012902445 523189016 /nfs/dbraw/zinc/18/90/16/523189016.db2.gz AKTDFUNZSOXLDM-UNJYKCMZSA-N 1 0 437.565 4.260 50 0 IIAARO CN1CCC([N@H+](C)Cc2cccc(OC[C@H]3CCCN(C(=O)C4CCCCC4)C3)c2)CC1 ZINC000012279362 523316871 /nfs/dbraw/zinc/31/68/71/523316871.db2.gz GIAUAMXYNKGNRH-QHCPKHFHSA-N 1 0 441.660 4.410 50 0 IIAARO C[N@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)COc2ccccc2)CC1 ZINC000012152230 523418928 /nfs/dbraw/zinc/41/89/28/523418928.db2.gz ALTAIULUHICPRB-MHZLTWQESA-N 1 0 443.591 4.442 50 0 IIAARO CN(Cc1nc2ccccc2s1)C(=O)CN1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000022796894 523569306 /nfs/dbraw/zinc/56/93/06/523569306.db2.gz DNLZPZFFDOYOAW-UHFFFAOYSA-N 1 0 444.604 4.226 50 0 IIAARO C[NH+]1CCC(N(Cc2ccco2)S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000012771967 523768398 /nfs/dbraw/zinc/76/83/98/523768398.db2.gz XHQWMLOTKCWYTN-UHFFFAOYSA-N 1 0 436.883 4.237 50 0 IIAARO COc1ccc(C)cc1NC(=O)CN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000020766646 523823571 /nfs/dbraw/zinc/82/35/71/523823571.db2.gz PDEWLHXOLPCUCE-UHFFFAOYSA-N 1 0 427.548 4.330 50 0 IIAARO COc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[N@H+]2[C@H](C)CCC[C@@H]2C)cc1 ZINC000020686938 524022117 /nfs/dbraw/zinc/02/21/17/524022117.db2.gz YTSPECJUINQHAL-OHUGHZGNSA-N 1 0 449.595 4.162 50 0 IIAARO CCc1ccc([C@@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)[NH+](C)C)cc1 ZINC000012794419 524029495 /nfs/dbraw/zinc/02/94/95/524029495.db2.gz KWGSVYADIKJCAY-XZOQPEGZSA-N 1 0 449.620 4.071 50 0 IIAARO C[NH+](C)CCCNc1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000012419758 524057505 /nfs/dbraw/zinc/05/75/05/524057505.db2.gz ZJLWOGZEAAHSMA-UHFFFAOYSA-N 1 0 437.924 4.331 50 0 IIAARO COc1cccc([C@H](CNC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)[NH+](C)C)c1 ZINC000022683845 524159404 /nfs/dbraw/zinc/15/94/04/524159404.db2.gz NAKODHSKAXSKAP-QFIPXVFZSA-N 1 0 436.556 4.220 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)c1cnn(-c2cccc(F)c2)c1C1CC[NH2+]CC1 ZINC000020941262 524241933 /nfs/dbraw/zinc/24/19/33/524241933.db2.gz DBNXTOZJKZIVHZ-UHFFFAOYSA-N 1 0 428.895 4.393 50 0 IIAARO Cc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000020683322 524434186 /nfs/dbraw/zinc/43/41/86/524434186.db2.gz NNQQQZLYNBVNQY-TYBLODHISA-N 1 0 433.596 4.176 50 0 IIAARO Cc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)s1 ZINC000020452286 524448078 /nfs/dbraw/zinc/44/80/78/524448078.db2.gz WORNQRHTIKXJKP-QHCPKHFHSA-N 1 0 425.642 4.393 50 0 IIAARO COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]CCc1ccccc1)C3 ZINC000020272108 524521369 /nfs/dbraw/zinc/52/13/69/524521369.db2.gz LPWFGZIHUQZZAU-HXUWFJFHSA-N 1 0 445.588 4.205 50 0 IIAARO Cc1ccccc1C[NH+]1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccn(C)n2)CC1 ZINC000014888220 525138297 /nfs/dbraw/zinc/13/82/97/525138297.db2.gz SYARMPGEHGXVIQ-AREMUKBSSA-N 1 0 430.596 4.324 50 0 IIAARO Cc1ccc(-c2nnc(CCC(=O)N3CC[NH+](Cc4cccc5ccccc54)CC3)o2)cc1 ZINC000022186798 525843804 /nfs/dbraw/zinc/84/38/04/525843804.db2.gz WLWIWOORVBOOBL-UHFFFAOYSA-N 1 0 440.547 4.475 50 0 IIAARO Cc1c[nH]c(CN(C)C(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)n1 ZINC000012305273 526000563 /nfs/dbraw/zinc/00/05/63/526000563.db2.gz ZSNIXMOMQTVSHV-UHFFFAOYSA-N 1 0 432.568 4.076 50 0 IIAARO C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000021822145 526150216 /nfs/dbraw/zinc/15/02/16/526150216.db2.gz LAGBGQMADUJLDT-HXUWFJFHSA-N 1 0 443.547 4.150 50 0 IIAARO O[C@H](COCC(c1ccccc1)c1ccccc1)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000035590807 526284032 /nfs/dbraw/zinc/28/40/32/526284032.db2.gz USGAJJFXPKSHDJ-SANMLTNESA-N 1 0 434.555 4.157 50 0 IIAARO O[C@H](COCc1ccccc1)C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000023408325 526286311 /nfs/dbraw/zinc/28/63/11/526286311.db2.gz GIINTQDMUFJGOL-MHZLTWQESA-N 1 0 431.576 4.212 50 0 IIAARO O[C@H](COc1ccc(Br)cc1Br)C[N@@H+]1CCc2ccccc2C1 ZINC000012420350 526289815 /nfs/dbraw/zinc/28/98/15/526289815.db2.gz UNHBJLAFWAPCIX-INIZCTEOSA-N 1 0 441.163 4.010 50 0 IIAARO O=C(NCCc1ccccc1)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035870011 526425934 /nfs/dbraw/zinc/42/59/34/526425934.db2.gz SMPKGLFKYJDAAJ-XNMGPUDCSA-N 1 0 443.566 4.048 50 0 IIAARO O=C(NCCc1ccccc1)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035870012 526426028 /nfs/dbraw/zinc/42/60/28/526426028.db2.gz SMPKGLFKYJDAAJ-AHKZPQOWSA-N 1 0 443.566 4.048 50 0 IIAARO Cc1nnsc1C(=O)N(Cc1cccnc1)CC1CC[NH+](Cc2ccccc2C)CC1 ZINC000012449042 526439806 /nfs/dbraw/zinc/43/98/06/526439806.db2.gz ZSOZZCHKHNDJKZ-UHFFFAOYSA-N 1 0 435.597 4.105 50 0 IIAARO Cc1sc2nc(-c3cccs3)nc(N3CCC[N@@H+](CC(=O)NC(C)C)CC3)c2c1C ZINC000012907343 526887678 /nfs/dbraw/zinc/88/76/78/526887678.db2.gz QWMJSLRABZBBSP-UHFFFAOYSA-N 1 0 443.642 4.073 50 0 IIAARO O=C(Cc1cccc(F)c1)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012297190 527261363 /nfs/dbraw/zinc/26/13/63/527261363.db2.gz YMCSNAOFVUIEBU-DEOSSOPVSA-N 1 0 442.550 4.427 50 0 IIAARO O=C(NCC1([NH+]2CCCCC2)CCCC1)c1cc(COc2cccc3cnccc32)on1 ZINC000012313970 527570421 /nfs/dbraw/zinc/57/04/21/527570421.db2.gz LJWYSMLZTNABLH-UHFFFAOYSA-N 1 0 434.540 4.330 50 0 IIAARO Cc1nn(C)c(Cl)c1C[N@@H+]1CCC[C@@H](C(=O)Nc2ccc(-c3cscn3)cc2)C1 ZINC000012471860 527665970 /nfs/dbraw/zinc/66/59/70/527665970.db2.gz WNDWGJZPJBORCN-MRXNPFEDSA-N 1 0 429.977 4.356 50 0 IIAARO Cc1nn(C)cc1[C@H](C)NC(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012459443 527699523 /nfs/dbraw/zinc/69/95/23/527699523.db2.gz YYRXIBBNPKBYHB-FQEVSTJZSA-N 1 0 446.595 4.305 50 0 IIAARO CCOc1ccc(NC(=S)NCCC[NH+]2CCN(c3cc(C)ccc3C)CC2)cc1 ZINC000004792006 535750145 /nfs/dbraw/zinc/75/01/45/535750145.db2.gz QOQCTKKWGRBIGY-UHFFFAOYSA-N 1 0 426.630 4.201 50 0 IIAARO COc1ccccc1CCNC(=O)c1ccc(C[NH+]2CCN(c3ccccc3C)CC2)cc1 ZINC000034684153 555819912 /nfs/dbraw/zinc/81/99/12/555819912.db2.gz HSSBPXULFGKAEH-UHFFFAOYSA-N 1 0 443.591 4.298 50 0 IIAARO CC(=O)c1ccc(-c2ccc3nc(C(=O)N4CCC([NH+]5CCCCC5)CC4)cn3c2)cc1 ZINC000034831104 555912341 /nfs/dbraw/zinc/91/23/41/555912341.db2.gz IRONHZPVTDFLCZ-UHFFFAOYSA-N 1 0 430.552 4.294 50 0 IIAARO CC[NH+]1CCN(c2c(CN(C(=O)CC(C)C)C(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831313 555912667 /nfs/dbraw/zinc/91/26/67/555912667.db2.gz KLOLFUVIFQPEST-UHFFFAOYSA-N 1 0 443.611 4.245 50 0 IIAARO CCCCC(=O)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)C(C)C ZINC000034831288 555912673 /nfs/dbraw/zinc/91/26/73/555912673.db2.gz OUACQVMURPCSBG-UHFFFAOYSA-N 1 0 443.611 4.389 50 0 IIAARO CCCN(Cc1ccoc1)Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1 ZINC000034836347 555914303 /nfs/dbraw/zinc/91/43/03/555914303.db2.gz PAORQCLDCCTBGU-UHFFFAOYSA-N 1 0 439.579 4.331 50 0 IIAARO COCCNC(=O)c1ccc(OC)cc1OC1CC[NH+](Cc2cc(C)c(C)cc2C)CC1 ZINC000011661649 556343548 /nfs/dbraw/zinc/34/35/48/556343548.db2.gz WZVNZDPKAJYXOT-UHFFFAOYSA-N 1 0 440.584 4.040 50 0 IIAARO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)NCc2csc(C)n2)c1 ZINC000011662747 556344296 /nfs/dbraw/zinc/34/42/96/556344296.db2.gz VZVVXJVSGRSKER-UHFFFAOYSA-N 1 0 429.586 4.176 50 0 IIAARO COCc1ccc(C(=O)N(C[C@H]2CCCO2)CC2CC[NH+](Cc3ccccc3F)CC2)o1 ZINC000011703051 556347274 /nfs/dbraw/zinc/34/72/74/556347274.db2.gz JDDRRLCDJNMLIH-OAQYLSRUSA-N 1 0 444.547 4.099 50 0 IIAARO Cc1nc(CNC(=O)c2ccc(OC3CC[NH+](Cc4ccccn4)CC3)cc2)sc1C ZINC000011754062 556348783 /nfs/dbraw/zinc/34/87/83/556348783.db2.gz RPUHNTOAKRFCPA-UHFFFAOYSA-N 1 0 436.581 4.128 50 0 IIAARO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCC[C@H](CNC(C)=O)C2)c(F)c1 ZINC000011816561 556359147 /nfs/dbraw/zinc/35/91/47/556359147.db2.gz QJROJJYKNFZCEF-LJQANCHMSA-N 1 0 436.531 4.035 50 0 IIAARO O=C(NCc1ccccc1)[C@@H]1CC12CCN(C(=O)c1ccc(C[NH+]3CCCCC3)cc1)CC2 ZINC000011838661 556363803 /nfs/dbraw/zinc/36/38/03/556363803.db2.gz XXZHKXJIKPCKAY-VWLOTQADSA-N 1 0 445.607 4.231 50 0 IIAARO O=C(CCCc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2cccc3c2OCO3)CC1 ZINC000011839277 556364085 /nfs/dbraw/zinc/36/40/85/556364085.db2.gz GBNMIQPZFPAESA-UHFFFAOYSA-N 1 0 446.551 4.410 50 0 IIAARO COc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3ccccc3OC)C2)c(OC)c1 ZINC000011841945 556365438 /nfs/dbraw/zinc/36/54/38/556365438.db2.gz UGLQHBPBGUJBJY-IBGZPJMESA-N 1 0 426.557 4.021 50 0 IIAARO COc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3ccc(F)c(OC)c3)C2)c(OC)c1 ZINC000011879900 556372097 /nfs/dbraw/zinc/37/20/97/556372097.db2.gz SHZGRWNKCGPRQG-SFHVURJKSA-N 1 0 444.547 4.160 50 0 IIAARO O=C(CSc1ccccc1)NC[C@@H]1CCC2(CC[NH+](Cc3ccccc3F)CC2)O1 ZINC000011880569 556372451 /nfs/dbraw/zinc/37/24/51/556372451.db2.gz YAJLQWKRSWKABK-FQEVSTJZSA-N 1 0 428.573 4.248 50 0 IIAARO CN(C)c1nc(Cl)c(CN(C)C[C@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)s1 ZINC000011933434 556376797 /nfs/dbraw/zinc/37/67/97/556376797.db2.gz NTSWMXXZHBXDHK-QGZVFWFLSA-N 1 0 425.017 4.388 50 0 IIAARO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2ccc(OC)c(COC)c2)CC1 ZINC000011954342 556380704 /nfs/dbraw/zinc/38/07/04/556380704.db2.gz FNDDWFQDOPSAJL-UHFFFAOYSA-N 1 0 441.568 4.456 50 0 IIAARO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)N2CCCC[C@@H]2CCCO)c1 ZINC000011999793 556385573 /nfs/dbraw/zinc/38/55/73/556385573.db2.gz HFGWRQBZXXEBPZ-OAQYLSRUSA-N 1 0 444.616 4.248 50 0 IIAARO C[NH+](C)[C@H](CNC(=O)C1CCN(C(=O)c2cccc3ccccc32)CC1)c1ccccc1 ZINC000014188482 556387033 /nfs/dbraw/zinc/38/70/33/556387033.db2.gz QGSLYXIIUMHIAK-RUZDIDTESA-N 1 0 429.564 4.111 50 0 IIAARO Cc1noc(C)c1COc1ccc(CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000014190187 556387651 /nfs/dbraw/zinc/38/76/51/556387651.db2.gz AHOFMBVHMGNZKC-UHFFFAOYSA-N 1 0 433.552 4.194 50 0 IIAARO CC(=O)Nc1ccc(C[NH+]2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)cc1 ZINC000012029004 556388613 /nfs/dbraw/zinc/38/86/13/556388613.db2.gz SHRHMLBBSVOFDO-UHFFFAOYSA-N 1 0 435.568 4.315 50 0 IIAARO Cc1ccccc1C[NH+]1CCC2(CC[C@@H](CNC(=O)c3cc(=O)c4ccccc4o3)O2)CC1 ZINC000012052469 556392679 /nfs/dbraw/zinc/39/26/79/556392679.db2.gz HXQMRHQTBDTRPK-NRFANRHFSA-N 1 0 446.547 4.045 50 0 IIAARO CCOC(=O)N1CCC([N@@H+]2CCC[C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)CC1 ZINC000012073537 556396473 /nfs/dbraw/zinc/39/64/73/556396473.db2.gz CGLVJTCCMIKQOD-OAQYLSRUSA-N 1 0 449.595 4.416 50 0 IIAARO CCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000032622840 556410179 /nfs/dbraw/zinc/41/01/79/556410179.db2.gz GHEZKYORDYMFOK-QHCPKHFHSA-N 1 0 434.536 4.469 50 0 IIAARO CCOc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(OC)cc3)[NH+]3CCCC3)no2)cc1 ZINC000032622800 556410271 /nfs/dbraw/zinc/41/02/71/556410271.db2.gz ABZOGTYLFOPOQE-QHCPKHFHSA-N 1 0 435.524 4.316 50 0 IIAARO CC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 ZINC000014538512 556424340 /nfs/dbraw/zinc/42/43/40/556424340.db2.gz CIVWRFARXJSJPZ-NRFANRHFSA-N 1 0 434.584 4.112 50 0 IIAARO CC1CC[NH+]([C@H](CNC(=O)Cc2csc(-c3ccccn3)n2)c2cccs2)CC1 ZINC000032841479 556427168 /nfs/dbraw/zinc/42/71/68/556427168.db2.gz KYGGUFYZLHXSKB-LJQANCHMSA-N 1 0 426.611 4.399 50 0 IIAARO CC(C)C[N@H+]1C[C@H](C(=O)Nc2ccc3c(c2)CCC3)C[C@H](C(=O)NC2CCCCC2)C1 ZINC000014752442 556444086 /nfs/dbraw/zinc/44/40/86/556444086.db2.gz BMDUGRASFCCZRE-FCHUYYIVSA-N 1 0 425.617 4.157 50 0 IIAARO O=C(NC1CCCC1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014754198 556444427 /nfs/dbraw/zinc/44/44/27/556444427.db2.gz OVZFTCXEWZTXOR-VQTJNVASSA-N 1 0 426.532 4.107 50 0 IIAARO CCCCOc1ccccc1C(=O)NC[C@H](c1ccc(Cl)cc1)N1CC[NH+](C)CC1 ZINC000028287510 556447884 /nfs/dbraw/zinc/44/78/84/556447884.db2.gz YFWVWAOJGSJQIW-JOCHJYFZSA-N 1 0 429.992 4.237 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000013117300 556469531 /nfs/dbraw/zinc/46/95/31/556469531.db2.gz KUICDZOXKIWGAA-UHFFFAOYSA-N 1 0 437.547 4.329 50 0 IIAARO COc1cc2cc(C[NH2+]CCc3cnn(C)c3)c(OCc3ccc(C)cc3)nc2cc1OC ZINC000014983458 556471670 /nfs/dbraw/zinc/47/16/70/556471670.db2.gz ILJKGAYPBHVNSS-UHFFFAOYSA-N 1 0 446.551 4.205 50 0 IIAARO COC(=O)c1ccc(C[NH2+]CC[C@H]2CCC(=O)N2CC2(c3ccccc3)CCCC2)cc1 ZINC000014988415 556473697 /nfs/dbraw/zinc/47/36/97/556473697.db2.gz HBJKTGXBDIAAMF-XMMPIXPASA-N 1 0 434.580 4.456 50 0 IIAARO C[C@@H](CCc1ccc(O)cc1)[NH+]1CCC2(C[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CC1 ZINC000014988971 556474004 /nfs/dbraw/zinc/47/40/04/556474004.db2.gz XGANWPVBDRBNTQ-NVQXNPDNSA-N 1 0 447.623 4.164 50 0 IIAARO Cc1nn(C)c2nc(C)c(C(=O)NCc3ccccc3-c3ccc(C[NH+](C)C)cc3)cc12 ZINC000029787022 556482601 /nfs/dbraw/zinc/48/26/01/556482601.db2.gz DQAUGNWQYCGUKB-UHFFFAOYSA-N 1 0 427.552 4.244 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)C[NH+]2CCCCCC2)C1 ZINC000015062395 556490459 /nfs/dbraw/zinc/49/04/59/556490459.db2.gz LZUWDAQGGQOTJQ-SFHVURJKSA-N 1 0 435.996 4.182 50 0 IIAARO O=C(CCc1nc(-c2cccs2)no1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000013164638 556496992 /nfs/dbraw/zinc/49/69/92/556496992.db2.gz NCUMEVGWFIZXHL-UHFFFAOYSA-N 1 0 432.549 4.228 50 0 IIAARO COc1cccc(C(=O)N2CCC[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 ZINC000015076468 556499590 /nfs/dbraw/zinc/49/95/90/556499590.db2.gz ARQIZYJGCPNAPK-OAQYLSRUSA-N 1 0 447.501 4.141 50 0 IIAARO COc1ccccc1N1C[C@H](C(=O)Nc2ccccc2C[N@H+](C)C2CCCCC2)CC1=O ZINC000032900660 556529878 /nfs/dbraw/zinc/52/98/78/556529878.db2.gz IWUFVVJZBKIARS-HXUWFJFHSA-N 1 0 435.568 4.451 50 0 IIAARO O=C(NC[C@H](c1ccccc1)[NH+]1CCCCC1)c1cc(-c2ccc3c(c2)OCCO3)on1 ZINC000015859651 556558196 /nfs/dbraw/zinc/55/81/96/556558196.db2.gz FFLCDOIEVGXXNQ-OAQYLSRUSA-N 1 0 433.508 4.070 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2cc(-c3cccnc3)nc3ccccc32)[NH+](C)C)cc1 ZINC000032960899 556571391 /nfs/dbraw/zinc/57/13/91/556571391.db2.gz LHHOOMMZYVCMDR-RUZDIDTESA-N 1 0 426.520 4.338 50 0 IIAARO Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)[N@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)c1 ZINC000016001192 556572660 /nfs/dbraw/zinc/57/26/60/556572660.db2.gz XXAKPPYKBYUAGJ-AFXVXQJMSA-N 1 0 428.532 4.434 50 0 IIAARO CS(=O)(=O)c1ccccc1C(=O)NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1 ZINC000032909944 556578014 /nfs/dbraw/zinc/57/80/14/556578014.db2.gz MUEGNMBZDQZONF-UHFFFAOYSA-N 1 0 448.588 4.283 50 0 IIAARO CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1CN(CC)Cc1cccc(C)n1 ZINC000034836737 556583454 /nfs/dbraw/zinc/58/34/54/556583454.db2.gz QJISOJWNVRODBF-UHFFFAOYSA-N 1 0 446.643 4.220 50 0 IIAARO CCOC[C@@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146011 556593826 /nfs/dbraw/zinc/59/38/26/556593826.db2.gz DILLGLRMGMRCSI-SFTDATJTSA-N 1 0 437.367 4.386 50 0 IIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1)O2 ZINC000032984072 556603258 /nfs/dbraw/zinc/60/32/58/556603258.db2.gz UPPDGSAXSCZMIE-MQMHFVAESA-N 1 0 433.552 4.443 50 0 IIAARO COc1ccc(S(=O)(=O)NC[C@@H]2CCC[N@H+](Cc3ccc(-c4ccco4)cc3)C2)cc1 ZINC000039500890 556629605 /nfs/dbraw/zinc/62/96/05/556629605.db2.gz BPCOJDDCLWDQJL-FQEVSTJZSA-N 1 0 440.565 4.146 50 0 IIAARO CCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000016750739 556637400 /nfs/dbraw/zinc/63/74/00/556637400.db2.gz PIBZLCUYWQYPEG-QHCPKHFHSA-N 1 0 434.536 4.387 50 0 IIAARO Cc1coc2cc3oc(=O)c(CC(=O)N(C)C[C@@H]4CCC[N@@H+]5CCCC[C@H]45)c(C)c3cc12 ZINC000409414519 556639746 /nfs/dbraw/zinc/63/97/46/556639746.db2.gz LMRVKVODETXUDB-PGRDOPGGSA-N 1 0 436.552 4.421 50 0 biogenic IIAARO O=C(c1ccc(C[NH+]2CCC3(CC2)OCCO3)cc1)c1ccc(Br)c(F)c1 ZINC000043210900 556661572 /nfs/dbraw/zinc/66/15/72/556661572.db2.gz FHGKAVMWTUNXSN-UHFFFAOYSA-N 1 0 434.305 4.158 50 0 IIAARO COc1cc(CN(C)Cc2nc(C)cs2)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000055131868 556735569 /nfs/dbraw/zinc/73/55/69/556735569.db2.gz LYHVPHNXZGRYRQ-OAQYLSRUSA-N 1 0 447.645 4.096 50 0 IIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc(C)cc2)c1 ZINC000057222704 556746967 /nfs/dbraw/zinc/74/69/67/556746967.db2.gz LRQSAPVNWVCZQY-UHFFFAOYSA-N 1 0 443.547 4.356 50 0 IIAARO COc1cc(C[NH+]2CCC(NC(=O)Nc3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000057530810 556748126 /nfs/dbraw/zinc/74/81/26/556748126.db2.gz GKIDSUDHCSQRBC-UHFFFAOYSA-N 1 0 433.936 4.152 50 0 IIAARO C[NH+]1CCN(c2ccc(NC(=O)NCCSC3CCCC3)c(C(F)(F)F)c2)CC1 ZINC000058067105 556756545 /nfs/dbraw/zinc/75/65/45/556756545.db2.gz MPJUGHBQGZVQQW-UHFFFAOYSA-N 1 0 430.540 4.255 50 0 IIAARO C[C@H](Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)NCc1ccccc1 ZINC000058170521 556768029 /nfs/dbraw/zinc/76/80/29/556768029.db2.gz LIBXGNUNXRINNW-QFIPXVFZSA-N 1 0 428.580 4.126 50 0 IIAARO CC[N@H+](Cc1ccc(C(=O)N[C@@H](C)c2ccc(OCCOC)c(OC)c2)cc1)C(C)C ZINC000058278149 556777223 /nfs/dbraw/zinc/77/72/23/556777223.db2.gz HQEMWGJVDNFAQH-IBGZPJMESA-N 1 0 428.573 4.442 50 0 IIAARO CC[NH+]1CCN(CCCNC(=O)CCc2c3cc(F)ccc3[nH]c2-c2ccccc2)CC1 ZINC000058776097 556791919 /nfs/dbraw/zinc/79/19/19/556791919.db2.gz LVCYQRHBYJOSTP-UHFFFAOYSA-N 1 0 436.575 4.050 50 0 IIAARO O=c1[nH]c2ccccc2n1CCCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019632896 556833333 /nfs/dbraw/zinc/83/33/33/556833333.db2.gz BAINIUMDFURPJM-UHFFFAOYSA-N 1 0 426.564 4.127 50 0 world IIAARO Cc1nnc([C@@H](C)NC(=O)c2ccc(OC3CC[NH+](CC(C)(C)C)CC3)c(Cl)c2)[nH]1 ZINC000067846801 556847275 /nfs/dbraw/zinc/84/72/75/556847275.db2.gz SBUYMQUQWZLYJY-CQSZACIVSA-N 1 0 433.984 4.147 50 0 IIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)[C@H]3CCCN(c4nc5ccccc5[nH]4)C3)CC2)cc1 ZINC000033071834 556852037 /nfs/dbraw/zinc/85/20/37/556852037.db2.gz BFODXPIHEMQRPR-QHCPKHFHSA-N 1 0 445.611 4.116 50 0 IIAARO Cc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000004676129 556872564 /nfs/dbraw/zinc/87/25/64/556872564.db2.gz NNQQQZLYNBVNQY-STWLZBDKSA-N 1 0 433.596 4.176 50 0 IIAARO Cc1ccc(CN2C(=O)c3ccccc3[C@H]2C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000004676126 556872567 /nfs/dbraw/zinc/87/25/67/556872567.db2.gz NNQQQZLYNBVNQY-BKSPAHHJSA-N 1 0 433.596 4.176 50 0 IIAARO Cn1cc(C[N@@H+]2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)c(-c2ccccc2)n1 ZINC000019744127 556889565 /nfs/dbraw/zinc/88/95/65/556889565.db2.gz CIXRBKMMWCOMSF-QHCPKHFHSA-N 1 0 433.575 4.013 50 0 IIAARO O=C1CC[C@H]([NH+]2CCN(C/C=C/c3ccccc3)CC2)CCN1Cc1ccc(F)cc1F ZINC000019744685 556891333 /nfs/dbraw/zinc/89/13/33/556891333.db2.gz NFBSHVHZWGONJH-BSBODGDASA-N 1 0 439.550 4.177 50 0 IIAARO Fc1ccccc1N1CCN([C@@H]2CCC[N@H+](Cc3c[nH]nc3C3CCCCC3)C2)CC1 ZINC000019812753 556919523 /nfs/dbraw/zinc/91/95/23/556919523.db2.gz INALVJRNJFEHEZ-JOCHJYFZSA-N 1 0 425.596 4.383 50 0 IIAARO NC(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000020239968 557002298 /nfs/dbraw/zinc/00/22/98/557002298.db2.gz LKCAKUMVNVLPGW-UHFFFAOYSA-N 1 0 427.548 4.493 50 0 IIAARO O[C@H](COc1ccccc1Cl)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020387430 557012365 /nfs/dbraw/zinc/01/23/65/557012365.db2.gz AQSFPWZOGDCWLN-QHCPKHFHSA-N 1 0 436.983 4.487 50 0 IIAARO Cc1ccc(C2=NC3(CC[NH+](C)CC3)N=C2SCC(=O)Nc2ccc(F)c(F)c2)cc1 ZINC000045994792 557014837 /nfs/dbraw/zinc/01/48/37/557014837.db2.gz WVZJBEATZORIAD-UHFFFAOYSA-N 1 0 442.535 4.268 50 0 IIAARO CCC[N@H+](Cc1ccc(F)cc1)Cc1cc(=O)n2nc(-c3ccccc3OC)sc2n1 ZINC000046032210 557024514 /nfs/dbraw/zinc/02/45/14/557024514.db2.gz REVHMJRRSHJPBG-UHFFFAOYSA-N 1 0 438.528 4.378 50 0 IIAARO COC(=O)c1ccc(CN(C)C(=O)NC[C@@H](c2cccs2)[NH+]2CCC(C)CC2)cc1 ZINC000048149681 557045585 /nfs/dbraw/zinc/04/55/85/557045585.db2.gz XUWSBWFNUCPUAH-FQEVSTJZSA-N 1 0 429.586 4.149 50 0 IIAARO Cc1nc(-c2cc(S(=O)(=O)NCCC[NH+]3CCC(C)CC3)c(C)s2)sc1C ZINC000033290106 557072175 /nfs/dbraw/zinc/07/21/75/557072175.db2.gz QCUWOVJXYMWMSB-UHFFFAOYSA-N 1 0 427.661 4.197 50 0 IIAARO CCOC(=O)N1CCC([NH2+][C@@H]2c3ccccc3C(=O)N2[C@H]2CCCc3ccccc32)CC1 ZINC000023343405 557086305 /nfs/dbraw/zinc/08/63/05/557086305.db2.gz NZUJISDYZJEZAV-ZEQRLZLVSA-N 1 0 433.552 4.429 50 0 IIAARO C[N@H+](CC(=O)N(CC(=O)Nc1ccccc1)Cc1ccco1)[C@@H]1CCCc2ccccc21 ZINC000049590356 557116919 /nfs/dbraw/zinc/11/69/19/557116919.db2.gz YITFHQNOVPYXSY-XMMPIXPASA-N 1 0 431.536 4.256 50 0 IIAARO CC(C)Cn1cc(C(=O)NCCC[NH+]2CCC(C)CC2)c2c3ccccc3n(C)c2c1=O ZINC000004788474 557119895 /nfs/dbraw/zinc/11/98/95/557119895.db2.gz ATXFDIHSBZINQI-UHFFFAOYSA-N 1 0 436.600 4.001 50 0 IIAARO CC1(C)CC(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)CC(C)(C)[NH2+]1 ZINC000011422755 557146023 /nfs/dbraw/zinc/14/60/23/557146023.db2.gz CYGQINLCTYEGNJ-UHFFFAOYSA-N 1 0 427.614 4.291 50 0 IIAARO C[C@@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)c1ccc(Cl)cc1 ZINC000024831537 557170682 /nfs/dbraw/zinc/17/06/82/557170682.db2.gz XEABMCAPZPLRPI-SJKOYZFVSA-N 1 0 425.838 4.297 50 0 IIAARO COc1ccc(-c2nn3c(nc(C)cc3N3CC[NH+](Cc4ccccc4)CC3)c2C)cc1 ZINC000096766515 557204668 /nfs/dbraw/zinc/20/46/68/557204668.db2.gz LBAXMNJDOAAXGO-UHFFFAOYSA-N 1 0 427.552 4.344 50 0 IIAARO Cc1noc(C)c1CSc1ncccc1C(=O)NC[C@@H](c1cccc(F)c1)[NH+](C)C ZINC000027594750 557267238 /nfs/dbraw/zinc/26/72/38/557267238.db2.gz LBJYJKZGWPJULV-FQEVSTJZSA-N 1 0 428.533 4.151 50 0 IIAARO O=c1occ(C[N@@H+]2CCc3ccccc3C2)c([O-])c1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000101373942 557281230 /nfs/dbraw/zinc/28/12/30/557281230.db2.gz RHNNPMNJDZIABY-UHFFFAOYSA-N 1 0 444.575 4.358 50 0 IIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCc4ccc(Cl)cc4)c(C)c32)CC1 ZINC000033048420 557323125 /nfs/dbraw/zinc/32/31/25/557323125.db2.gz OMJIHJXLZDHRAK-UHFFFAOYSA-N 1 0 444.004 4.115 50 0 IIAARO COCCn1ccc2cc(C(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@H]56)[C@@H]43)ccc21 ZINC000257198980 557395381 /nfs/dbraw/zinc/39/53/81/557395381.db2.gz NXJGYADPPJAYQP-POMLREGLSA-N 1 0 433.596 4.323 50 0 biogenic IIAARO C[NH+](C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2ccc(Cl)cc2s1 ZINC000012140939 557528289 /nfs/dbraw/zinc/52/82/89/557528289.db2.gz HXJQARBZZJNMRG-UHFFFAOYSA-N 1 0 431.945 4.319 50 0 IIAARO COc1ccc(NC(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CC[NH2+]CC2)cc1OC ZINC000008583795 562949867 /nfs/dbraw/zinc/94/98/67/562949867.db2.gz JPYAQBDXQLSEHH-UHFFFAOYSA-N 1 0 434.540 4.226 50 0 IIAARO COCCCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2C)CC1 ZINC000008602146 562955821 /nfs/dbraw/zinc/95/58/21/562955821.db2.gz HXUJMPUOYMULSA-UHFFFAOYSA-N 1 0 433.596 4.363 50 0 IIAARO Cc1cccc([S@](=O)Cc2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)o2)c1 ZINC000009115376 562967125 /nfs/dbraw/zinc/96/71/25/562967125.db2.gz MSCGFXHORLAVEK-HKBQPEDESA-N 1 0 436.577 4.290 50 0 IIAARO COc1ccccc1[C@H]1c2ccc3ccccc3c2Oc2ncn(CC[NH+](C)C)c(=N)c21 ZINC000009348286 562969464 /nfs/dbraw/zinc/96/94/64/562969464.db2.gz CSKLCXHKHIKWDL-QFIPXVFZSA-N 1 0 426.520 4.372 50 0 IIAARO COc1cc(CNc2nc(C)c(-c3ccn(C[C@@H]4CCC[N@H+](C)C4)n3)s2)ccc1F ZINC000012028247 562980392 /nfs/dbraw/zinc/98/03/92/562980392.db2.gz SBWPJAYWZKIYJX-QGZVFWFLSA-N 1 0 429.565 4.417 50 0 IIAARO CC(C)COC[C@H](O)C[N@@H+](Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104982880 568622639 /nfs/dbraw/zinc/62/26/39/568622639.db2.gz JUIFPDABEWZFMR-DHIUTWEWSA-N 1 0 430.976 4.369 50 0 IIAARO CC(C)COC[C@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104984290 568623212 /nfs/dbraw/zinc/62/32/12/568623212.db2.gz VWELLJAHZMKOKP-DHIUTWEWSA-N 1 0 430.976 4.369 50 0 IIAARO CC(C)(C)OC[C@@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104985170 568623548 /nfs/dbraw/zinc/62/35/48/568623548.db2.gz ZQMAYWBZQOTNKG-FCHUYYIVSA-N 1 0 432.511 4.136 50 0 IIAARO CC(C)Cn1c2ccccc2nc(-c2ccc(C(=O)NCC[N@@H+]3CCCC[C@@H]3C)cc2)c1=O ZINC000033298564 568626224 /nfs/dbraw/zinc/62/62/24/568626224.db2.gz XYOMMHIDJVVJTG-FQEVSTJZSA-N 1 0 446.595 4.324 50 0 IIAARO C[NH+](C)[C@@H](CNC(=O)c1cc(Br)c(Br)s1)c1ccsc1 ZINC000025329105 568652593 /nfs/dbraw/zinc/65/25/93/568652593.db2.gz MEWWLCNCIVYXPD-JTQLQIEISA-N 1 0 438.210 4.367 50 0 IIAARO COc1ccc([C@H]2[C@H](C[NH+]3CCN(c4ccccc4F)CC3)C(=O)N2c2ccccc2)cc1 ZINC000052525188 568658281 /nfs/dbraw/zinc/65/82/81/568658281.db2.gz GZYMWERPYIBWDE-OZXSUGGESA-N 1 0 445.538 4.361 50 0 IIAARO Cc1ccc2occ(C[NH+]3CCC4(CC[C@@H](CNC(=O)c5ccccc5)O4)CC3)c(=O)c2c1 ZINC000299755508 568755251 /nfs/dbraw/zinc/75/52/51/568755251.db2.gz ASJXHNVCFIKGDN-QFIPXVFZSA-N 1 0 446.547 4.045 50 0 IIAARO COc1cccc(Cn2c3cc(F)ccc3cc(C[NH2+]Cc3ccc4c(c3)OCO4)c2=O)c1 ZINC000299762201 568755983 /nfs/dbraw/zinc/75/59/83/568755983.db2.gz SCZGGMWHDIOBCY-UHFFFAOYSA-N 1 0 446.478 4.216 50 0 IIAARO O=C(CCSc1ccc(Br)cc1)NCC1([NH+]2CCCCC2)CCOCC1 ZINC000084419284 568797924 /nfs/dbraw/zinc/79/79/24/568797924.db2.gz AYHLTCIRPATXHE-UHFFFAOYSA-N 1 0 441.435 4.083 50 0 IIAARO C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(C[NH+]4CCCCC4)cc3)ccc2S1 ZINC000015730593 568814252 /nfs/dbraw/zinc/81/42/52/568814252.db2.gz AQWLCKKUQQHMFE-MRXNPFEDSA-N 1 0 445.610 4.296 50 0 IIAARO C[N@@H+]1CCC[C@@H](COC(=O)c2ccc(CNC(N)=O)cc2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000240333493 568911935 /nfs/dbraw/zinc/91/19/35/568911935.db2.gz FDPGNVYSDLXEBN-AZUAARDMSA-N 1 0 449.473 4.114 50 0 IIAARO COc1cccc(-c2nc(-c3ccc4c(c3)ncn4CC[NH+]3CCCCC3)no2)c1OC ZINC000064761137 568952327 /nfs/dbraw/zinc/95/23/27/568952327.db2.gz HLUGSLXVSJRPOI-UHFFFAOYSA-N 1 0 433.512 4.256 50 0 IIAARO Cc1ccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H](O)COCc2ccccc2)s1 ZINC000036101331 568952530 /nfs/dbraw/zinc/95/25/30/568952530.db2.gz YCSUUXRECHFICK-NRFANRHFSA-N 1 0 425.550 4.365 50 0 IIAARO CC(C)OC[C@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146017 568962108 /nfs/dbraw/zinc/96/21/08/568962108.db2.gz OEUVVJJOOWYKOU-YADHBBJMSA-N 1 0 434.939 4.260 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cccs1 ZINC000006725291 568964493 /nfs/dbraw/zinc/96/44/93/568964493.db2.gz QMPDGQQKZNZWGB-FGZHOGPDSA-N 1 0 427.614 4.287 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cccs1 ZINC000006725292 568964499 /nfs/dbraw/zinc/96/44/99/568964499.db2.gz QMPDGQQKZNZWGB-FCHUYYIVSA-N 1 0 427.614 4.287 50 0 IIAARO CCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C[C@@H](O)COC ZINC000036306294 568995642 /nfs/dbraw/zinc/99/56/42/568995642.db2.gz RFGDCFCMKOHRFG-HXUWFJFHSA-N 1 0 439.556 4.107 50 0 IIAARO CCOc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)CN2CC[NH+](CC)CC2)cc1 ZINC000036344118 569080011 /nfs/dbraw/zinc/08/00/11/569080011.db2.gz QIXUMGRVWPFIGW-SANMLTNESA-N 1 0 448.611 4.017 50 0 IIAARO CC[NH+]1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@@H]2c2cc(C)ccc2C)CC1 ZINC000036344659 569080211 /nfs/dbraw/zinc/08/02/11/569080211.db2.gz FCMGJRNRFPOAQK-AREMUKBSSA-N 1 0 432.612 4.235 50 0 IIAARO Cc1ccc(NC(=O)Cn2c(=O)c3c(nc2C(C)C)CC[N@@H+](Cc2ccccc2)C3)cc1C ZINC000065153601 569111983 /nfs/dbraw/zinc/11/19/83/569111983.db2.gz MCLYLRCFBQFOHT-UHFFFAOYSA-N 1 0 444.579 4.181 50 0 IIAARO Cc1nn(-c2ccccc2)c2nc(C)cc(-c3nnc(SCC[NH+]4CCCCC4)n3C)c12 ZINC000036612121 569123584 /nfs/dbraw/zinc/12/35/84/569123584.db2.gz HSGGEPMGAMHAGL-UHFFFAOYSA-N 1 0 447.612 4.411 50 0 IIAARO CCc1noc(-c2cccnc2N2CCC[N@H+](Cc3cccc(C(F)(F)F)c3)CC2)n1 ZINC000065257909 569124168 /nfs/dbraw/zinc/12/41/68/569124168.db2.gz LEQGBEQVHZBVID-UHFFFAOYSA-N 1 0 431.462 4.425 50 0 IIAARO COc1c2c(cc3c1[C@H](Cc1ccc(NC(=O)c4ccccc4)cc1)[N@H+](C)CC3)OCO2 ZINC000524730851 569126214 /nfs/dbraw/zinc/12/62/14/569126214.db2.gz ZLTHZTVAVHVGED-NRFANRHFSA-N 1 0 430.504 4.448 50 0 biogenic IIAARO Cc1cccc(CCC(=O)NCCC[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000089669461 569161075 /nfs/dbraw/zinc/16/10/75/569161075.db2.gz UKPDGJRIMFWSHE-UHFFFAOYSA-N 1 0 433.518 4.275 50 0 IIAARO Cc1cnn([C@@H]2CC[N@H+](Cc3ccccc3)C2)c1NC(=O)c1ccc(Br)o1 ZINC000089702562 569161925 /nfs/dbraw/zinc/16/19/25/569161925.db2.gz ARICPHQRPNDGQN-MRXNPFEDSA-N 1 0 429.318 4.246 50 0 IIAARO Cc1coc2c1cc1c(C)c(CC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c(=O)oc1c2C ZINC000079194088 569328243 /nfs/dbraw/zinc/32/82/43/569328243.db2.gz IBKWTWBXROGHHK-PGRDOPGGSA-N 1 0 436.552 4.388 50 0 biogenic IIAARO CCOC(CNC(=O)[C@@H]1CCC[N@H+](Cc2nc(-c3ccc(Cl)cc3)oc2C)C1)OCC ZINC000020240820 569357744 /nfs/dbraw/zinc/35/77/44/569357744.db2.gz GGVHMLSOCVFPAO-GOSISDBHSA-N 1 0 449.979 4.031 50 0 IIAARO C[C@@H]1CCc2c(F)cccc2[C@H]1[NH2+]CC(=O)N(C)c1ccccc1C(=O)NCc1ccco1 ZINC000095462629 569370197 /nfs/dbraw/zinc/37/01/97/569370197.db2.gz XWWOYBGJNMZRRV-NSYGIPOTSA-N 1 0 449.526 4.225 50 0 IIAARO C[NH+](C)CC1(CNC(=O)Cc2csc(-c3cc(Br)cs3)n2)CCCC1 ZINC000095940177 569375238 /nfs/dbraw/zinc/37/52/38/569375238.db2.gz HTRWFTCHZWADKY-UHFFFAOYSA-N 1 0 442.448 4.415 50 0 IIAARO CC[N@H+](CCC1CCN(C(=O)CCN2C(=S)N=NC2c2cccs2)CC1)CC(C)C ZINC000095983904 569378001 /nfs/dbraw/zinc/37/80/01/569378001.db2.gz RXAXNZMZKSOVQB-UHFFFAOYSA-N 1 0 449.690 4.292 50 0 IIAARO COc1ccc([C@@H]2[C@H](C[NH2+][C@@H](C)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)CCN2C)cc1 ZINC000095995581 569378554 /nfs/dbraw/zinc/37/85/54/569378554.db2.gz UDPPIVFUNBNKIB-XHRGMSINSA-N 1 0 431.621 4.313 50 0 IIAARO Cc1c(C(=O)N[C@@H](c2ccc(F)c(F)c2)C(C)(C)[NH+]2CCCC2)cnn1-c1ccccn1 ZINC000096011859 569379870 /nfs/dbraw/zinc/37/98/70/569379870.db2.gz YQACYOYPRWHKGL-QFIPXVFZSA-N 1 0 439.510 4.199 50 0 IIAARO CCOC(=O)N1CCC([NH2+][C@@H]2c3ccccc3C(=O)N2[C@@H]2CCCc3ccccc32)CC1 ZINC000096300815 569392046 /nfs/dbraw/zinc/39/20/46/569392046.db2.gz NZUJISDYZJEZAV-RPWUZVMVSA-N 1 0 433.552 4.429 50 0 IIAARO O=C(NCCc1cccs1)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000096457217 569400772 /nfs/dbraw/zinc/40/07/72/569400772.db2.gz UEDKFWSYNSLDHS-NOZRDPDXSA-N 1 0 449.595 4.109 50 0 IIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCC(C)CC1 ZINC000670417844 569409862 /nfs/dbraw/zinc/40/98/62/569409862.db2.gz SGACHQKCZOYJAM-OSMLLJOWSA-N 1 0 441.660 4.311 50 0 IIAARO CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000002890310 569424440 /nfs/dbraw/zinc/42/44/40/569424440.db2.gz NQEGKRZVOBTSBV-NRFANRHFSA-N 1 0 440.927 4.342 50 0 IIAARO Cc1ccsc1CN(C)CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057318500 569430981 /nfs/dbraw/zinc/43/09/81/569430981.db2.gz WPQNOIUBKBYAKL-UHFFFAOYSA-N 1 0 448.636 4.449 50 0 IIAARO CN(CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1ccccc1F ZINC000057315370 569431013 /nfs/dbraw/zinc/43/10/13/569431013.db2.gz INJWTADCCGPXJO-UHFFFAOYSA-N 1 0 446.570 4.218 50 0 IIAARO Cc1ccc(CNC(=O)c2ccccc2NC(=O)C[NH2+][C@H](C)c2ccc(F)c(F)c2)cc1 ZINC000057352388 569431292 /nfs/dbraw/zinc/43/12/92/569431292.db2.gz SSNRPVXEYWQFEG-QGZVFWFLSA-N 1 0 437.490 4.493 50 0 IIAARO CC(=O)N[C@H](CC(=O)NCc1ccc(C[NH+]2C[C@@H](C)C[C@H](C)C2)cc1)c1cccs1 ZINC000230169131 569439803 /nfs/dbraw/zinc/43/98/03/569439803.db2.gz HXEBVYNIIOWXIV-NPPFBWRTSA-N 1 0 427.614 4.110 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)/C=C/c1c(C)nc2sc(C)cn12)c1cccc(OC)c1 ZINC000058590709 569456420 /nfs/dbraw/zinc/45/64/20/569456420.db2.gz HYWCOPSFCFJXFY-RJRNSMGGSA-N 1 0 426.586 4.234 50 0 IIAARO CCCc1cc(=O)oc2cc(OCC(=O)NC[C@H]3CCC[N@@H+]4CCCC[C@@H]34)c(Cl)cc12 ZINC000229708335 569461425 /nfs/dbraw/zinc/46/14/25/569461425.db2.gz SQCAWOQEOFOTCX-XLIONFOSSA-N 1 0 446.975 4.158 50 0 IIAARO COc1ccc([C@H](CNC(=O)Cc2c(C)nn(-c3ccccc3)c2C)[NH+]2CCCCC2)cc1 ZINC000008709657 569470800 /nfs/dbraw/zinc/47/08/00/569470800.db2.gz PSFVOJGTKKJOHC-SANMLTNESA-N 1 0 446.595 4.384 50 0 IIAARO CCOC(=O)[C@H]1CCC[N@H+](Cc2c(C)c(C)sc2NC(=O)c2ccc(OC)cc2)C1 ZINC000008763683 569474497 /nfs/dbraw/zinc/47/44/97/569474497.db2.gz NAQALVNNGWXGJD-SFHVURJKSA-N 1 0 430.570 4.401 50 0 IIAARO C[NH+](C)CCCNc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000039844293 569481893 /nfs/dbraw/zinc/48/18/93/569481893.db2.gz RRBHRXXTIHHDAX-UHFFFAOYSA-N 1 0 437.924 4.331 50 0 IIAARO C[NH+](C)Cc1ccc(-c2ccccc2CNC(=O)CCc2nc(-c3cccnc3)no2)cc1 ZINC000040082865 569486694 /nfs/dbraw/zinc/48/66/94/569486694.db2.gz OFUFXQRXJUYPBY-UHFFFAOYSA-N 1 0 441.535 4.109 50 0 IIAARO O=S(=O)([C@@H]1CC[N@H+](Cc2ccccc2)C1)N1CCC(c2nc3ccccc3s2)CC1 ZINC000040155831 569494022 /nfs/dbraw/zinc/49/40/22/569494022.db2.gz MUWKNPVLTNOKJW-HXUWFJFHSA-N 1 0 441.622 4.080 50 0 IIAARO CCOc1ccc(C[NH+]2CCC(C(=O)N(C)CCc3ccc(OC)c(OC)c3)CC2)cc1 ZINC000008984088 569494682 /nfs/dbraw/zinc/49/46/82/569494682.db2.gz MINDPPHSAILSFH-UHFFFAOYSA-N 1 0 440.584 4.016 50 0 IIAARO O=C(Cc1ccccc1)N[C@H](OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl ZINC000009033396 569497163 /nfs/dbraw/zinc/49/71/63/569497163.db2.gz VXOCOWBDBQLXEI-YQVWRLOYSA-N 1 0 433.807 4.323 50 0 biogenic IIAARO COc1cccc([C@H](CNC(=O)c2c(C)onc2-c2c(F)cccc2Cl)[NH+](C)C)c1 ZINC000069232928 569497736 /nfs/dbraw/zinc/49/77/36/569497736.db2.gz OYPBNXOKRKAXTH-SFHVURJKSA-N 1 0 431.895 4.484 50 0 IIAARO C=C1C(NCCC[N@H+](Cc2ccccc2)C(C)C)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000009286550 569519229 /nfs/dbraw/zinc/51/92/29/569519229.db2.gz ZNTBIDMKLSKEFT-UHFFFAOYSA-N 1 0 441.597 4.058 50 0 IIAARO O=C(NC[C@H](c1cccc(Cl)c1)[NH+]1CCCC1)[C@H]1CCCN1C(=O)C1CCCCC1 ZINC000069951234 569525335 /nfs/dbraw/zinc/52/53/35/569525335.db2.gz RQODADFKLQHMFW-FGZHOGPDSA-N 1 0 432.008 4.164 50 0 IIAARO COc1ccc(-n2cc(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)c3ccccc3c2=O)cc1 ZINC000009433723 569534604 /nfs/dbraw/zinc/53/46/04/569534604.db2.gz DWSAMPRXQMKWTI-BGYRXZFFSA-N 1 0 447.579 4.097 50 0 IIAARO O=C(Cn1c2ccccc2nc1-c1cscn1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000009467177 569538327 /nfs/dbraw/zinc/53/83/27/569538327.db2.gz PRIUVVDLBKQOGI-UHFFFAOYSA-N 1 0 445.592 4.462 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2)c1ccccc1Cl ZINC000009536177 569545566 /nfs/dbraw/zinc/54/55/66/569545566.db2.gz XKKKPDRIWWKYJO-IFXJQAMLSA-N 1 0 430.936 4.264 50 0 IIAARO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)Cn3ccnc3)cc21 ZINC000009730892 569564475 /nfs/dbraw/zinc/56/44/75/569564475.db2.gz JZTROYPUBYNBEW-HXUWFJFHSA-N 1 0 433.508 4.060 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2c(C)nn(Cc3ccccc3)c2C)[NH+]2CCCC2)cc1 ZINC000009762407 569566418 /nfs/dbraw/zinc/56/64/18/569566418.db2.gz YYFWMASRNLHLIO-XMMPIXPASA-N 1 0 432.568 4.124 50 0 IIAARO CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C[N@H+](C)[C@H]1CCCc2ccccc21 ZINC000009812389 569569116 /nfs/dbraw/zinc/56/91/16/569569116.db2.gz COWYEQSELHOPFX-IBGZPJMESA-N 1 0 434.367 4.400 50 0 IIAARO CCOc1cccc2c1OC1(CC[NH+](CC)CC1)N1N=C(c3ccc4c(c3)OCO4)C[C@H]21 ZINC000010214434 569579189 /nfs/dbraw/zinc/57/91/89/569579189.db2.gz OWMFLSPWXBAVAG-HXUWFJFHSA-N 1 0 435.524 4.170 50 0 IIAARO O=C(NCc1ccccc1Cl)C(=O)NC[C@H](c1cccc2ccccc21)[NH+]1CCCC1 ZINC000010334181 569581124 /nfs/dbraw/zinc/58/11/24/569581124.db2.gz AHTNCTHPSUHKJK-HSZRJFAPSA-N 1 0 435.955 4.063 50 0 IIAARO CCOc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)CC1 ZINC000009836734 132329866 /nfs/dbraw/zinc/32/98/66/132329866.db2.gz HNMVIFBJTBKLPS-UHFFFAOYSA-N 1 0 442.003 4.300 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cccnc3SCc3cc(C)on3)cc2)CC1 ZINC000010037401 132334120 /nfs/dbraw/zinc/33/41/20/132334120.db2.gz BWVLYRIYFATQLV-UHFFFAOYSA-N 1 0 437.569 4.065 50 0 IIAARO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2sc3ccccc3c2Cl)c1 ZINC000013119570 132345229 /nfs/dbraw/zinc/34/52/29/132345229.db2.gz JJKRCDDPZWBNAN-UHFFFAOYSA-N 1 0 443.956 4.345 50 0 IIAARO CC(C)Cc1nc2c(cnn2-c2ccccc2)c(N2CCC[N@H+](Cc3ccccn3)CC2)n1 ZINC000035925698 519459208 /nfs/dbraw/zinc/45/92/08/519459208.db2.gz GNCGXRMPEBYSCR-UHFFFAOYSA-N 1 0 441.583 4.121 50 0 IIAARO CC(C)n1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21 ZINC000020677595 519920968 /nfs/dbraw/zinc/92/09/68/519920968.db2.gz MTCSQLLVCWWYGA-UHFFFAOYSA-N 1 0 425.964 4.270 50 0 IIAARO CCOC(=O)C1CC[NH+]([C@H](c2c(C)[nH]c3ccc(NC(C)=O)cc32)c2ccccn2)CC1 ZINC000021805624 520581604 /nfs/dbraw/zinc/58/16/04/520581604.db2.gz KIHJAPJLZRPECC-DEOSSOPVSA-N 1 0 434.540 4.194 50 0 IIAARO CCOc1ccc([C@@H](c2c(O)cc(C)n(CC)c2=O)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022697299 521230810 /nfs/dbraw/zinc/23/08/10/521230810.db2.gz ZHOBYXLDALRDKT-SANMLTNESA-N 1 0 447.579 4.193 50 0 IIAARO CN(C)c1ccc(NC(=O)c2cccc(F)c2)cc1CN(CC[NH+](C)C)C(=O)C(C)(C)C ZINC000035945502 521749594 /nfs/dbraw/zinc/74/95/94/521749594.db2.gz YIWVHVSMBAFATH-UHFFFAOYSA-N 1 0 442.579 4.080 50 0 IIAARO COc1cc(CNCc2cc(C(C)C)no2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012457881 522465117 /nfs/dbraw/zinc/46/51/17/522465117.db2.gz MHIJBYSHKMWBRL-OAQYLSRUSA-N 1 0 445.604 4.102 50 0 IIAARO CN(CC1CC[NH+](CCc2cccc(C(F)(F)F)c2)CC1)C(=O)c1cn2ccccc2n1 ZINC000012206533 522659648 /nfs/dbraw/zinc/65/96/48/522659648.db2.gz DEBMLCYOQHLGHV-UHFFFAOYSA-N 1 0 444.501 4.380 50 0 IIAARO COc1cc(NC(=O)NCC2CC[NH+](Cc3ccccc3C)CC2)cc(OC)c1OC ZINC000012727150 522692665 /nfs/dbraw/zinc/69/26/65/522692665.db2.gz ZOQZGQSWXPWHHR-UHFFFAOYSA-N 1 0 427.545 4.055 50 0 IIAARO C[N@H+](CCCNC(=O)C1CCN(c2nc3ccccc3n3cccc23)CC1)C1CCCCC1 ZINC000020902658 522757405 /nfs/dbraw/zinc/75/74/05/522757405.db2.gz NIPIQBNHKQKICT-UHFFFAOYSA-N 1 0 447.627 4.475 50 0 IIAARO C[N@H+](CCCNC(=O)c1cnn(-c2cccc(F)c2)c1-n1cccc1)Cc1ccccc1 ZINC000020980623 522767794 /nfs/dbraw/zinc/76/77/94/522767794.db2.gz YJCGNHGPRVCKGN-UHFFFAOYSA-N 1 0 431.515 4.054 50 0 IIAARO COCc1ccc(C(=O)N(C[C@H]2CCCO2)CC2CC[NH+](Cc3ccccc3C)CC2)o1 ZINC000012207461 522945105 /nfs/dbraw/zinc/94/51/05/522945105.db2.gz PCFJNOAZSAQWFG-HSZRJFAPSA-N 1 0 440.584 4.268 50 0 IIAARO CCn1cc(CN2CCC[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c(C)n1 ZINC000020995049 523372397 /nfs/dbraw/zinc/37/23/97/523372397.db2.gz ORPQESXOMRTGBT-QFIPXVFZSA-N 1 0 435.538 4.017 50 0 IIAARO COCCN(CC1CC[NH+](Cc2ccccc2F)CC1)C(=O)CCc1ccccc1C ZINC000012716896 523687429 /nfs/dbraw/zinc/68/74/29/523687429.db2.gz SZJUIQMDAGIMBB-UHFFFAOYSA-N 1 0 426.576 4.454 50 0 IIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1)C(c1ccc(Cl)cc1)=N2 ZINC000035372480 523787147 /nfs/dbraw/zinc/78/71/47/523787147.db2.gz IEUMCFHADHENMZ-UHFFFAOYSA-N 1 0 426.973 4.335 50 0 IIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1)C(c1ccc(Cl)cc1)=N2 ZINC000035372692 523787649 /nfs/dbraw/zinc/78/76/49/523787649.db2.gz DDDBCAYKWQUAAB-UHFFFAOYSA-N 1 0 444.963 4.474 50 0 IIAARO CN(C)C(=O)c1nc2ccc(Cl)cn2c1C[NH2+]C[C@H](c1ccccc1)N1CCCCC1 ZINC000020452930 524031728 /nfs/dbraw/zinc/03/17/28/524031728.db2.gz VSNMZBSHGDFQME-HXUWFJFHSA-N 1 0 439.991 4.006 50 0 IIAARO COc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3cccc(C(C)=O)c3)C2)c(OC)c1 ZINC000012716294 524048049 /nfs/dbraw/zinc/04/80/49/524048049.db2.gz VVQHLAYSHQSJDG-FQEVSTJZSA-N 1 0 438.568 4.215 50 0 IIAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CC1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000035454131 524107516 /nfs/dbraw/zinc/10/75/16/524107516.db2.gz SDOGUMCYJLYUJZ-QGZVFWFLSA-N 1 0 445.007 4.054 50 0 IIAARO C[C@@H]1CCC[N@H+](CCCNC(=O)COc2ccccc2-c2nnc(-c3ccccc3)o2)C1 ZINC000021915658 524224087 /nfs/dbraw/zinc/22/40/87/524224087.db2.gz FXOXCYQSHFZVEL-LJQANCHMSA-N 1 0 434.540 4.021 50 0 IIAARO Cc1cccc(CC(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](C3Cc4ccccc4C3)CC2)c1 ZINC000012472663 524338555 /nfs/dbraw/zinc/33/85/55/524338555.db2.gz ZUSLAKGCMJKJLB-NDEPHWFRSA-N 1 0 446.635 4.425 50 0 IIAARO COc1ccccc1CN1C(=O)c2ccccc2[C@@H]1C(=O)NCCC[NH+]1[C@@H](C)CCC[C@@H]1C ZINC000020686613 524446863 /nfs/dbraw/zinc/44/68/63/524446863.db2.gz CWBVYSVMGATHOX-ZYLNGJIFSA-N 1 0 449.595 4.162 50 0 IIAARO COc1ccc(NC(=O)c2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)cc1OC ZINC000022135480 524633422 /nfs/dbraw/zinc/63/34/22/524633422.db2.gz RKFJGAQBPROTQP-UHFFFAOYSA-N 1 0 445.563 4.274 50 0 IIAARO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)N(C)CCc2ccccn2)c1 ZINC000012431203 524925311 /nfs/dbraw/zinc/92/53/11/524925311.db2.gz UHWZHRHEFQBMBF-UHFFFAOYSA-N 1 0 437.584 4.191 50 0 IIAARO C[C@H](NC(=S)Nc1ccc(Br)cc1)[C@H](c1ccccc1)N1CC[NH+](C)CC1 ZINC000022031384 525277010 /nfs/dbraw/zinc/27/70/10/525277010.db2.gz BBNVNNBGIQAVNB-OXJNMPFZSA-N 1 0 447.446 4.113 50 0 IIAARO COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCC1CC[NH+](Cc2ccccc2C)CC1 ZINC000015772902 525536376 /nfs/dbraw/zinc/53/63/76/525536376.db2.gz BFEBUMFZYBDCIL-UHFFFAOYSA-N 1 0 444.579 4.134 50 0 IIAARO COc1ccc2c(c1OC)C(=O)O[C@@H]2N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020718593 525613759 /nfs/dbraw/zinc/61/37/59/525613759.db2.gz LTPODTGEPHHWDI-SANMLTNESA-N 1 0 444.531 4.280 50 0 IIAARO COc1cccc(-n2cc(C(=O)NCCC[NH+]3[C@H](C)CCC[C@H]3C)c3ccccc3c2=O)c1 ZINC000020904531 525750911 /nfs/dbraw/zinc/75/09/11/525750911.db2.gz NOFYPZKLSMATRJ-WOJBJXKFSA-N 1 0 447.579 4.382 50 0 IIAARO Cc1ccsc1C(=O)N(CC[NH+](C)C)Cc1cc2cc3c(cc2nc1N(C)C)CCC3 ZINC000012122982 525818995 /nfs/dbraw/zinc/81/89/95/525818995.db2.gz HTDCCNWYEAOXDH-UHFFFAOYSA-N 1 0 436.625 4.363 50 0 IIAARO Cc1ccsc1C[N@@H+]1CCC[C@@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 ZINC000012707006 525843694 /nfs/dbraw/zinc/84/36/94/525843694.db2.gz VEJYBVZVULSUJB-QHCPKHFHSA-N 1 0 425.642 4.393 50 0 IIAARO COc1cccc(C[NH+]2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1 ZINC000012580415 525935135 /nfs/dbraw/zinc/93/51/35/525935135.db2.gz PPFIUFMBFOXHAB-UHFFFAOYSA-N 1 0 434.540 4.136 50 0 IIAARO O=C(NCC[NH+]1CCCCCC1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)O2 ZINC000032983894 526309152 /nfs/dbraw/zinc/30/91/52/526309152.db2.gz JGUJQSFXVPKOJU-JWGURIENSA-N 1 0 439.943 4.318 50 0 IIAARO Cc1nnsc1C(=O)N(CC1CC[NH+](CCc2ccccc2C)CC1)C1CCCC1 ZINC000012713040 526439506 /nfs/dbraw/zinc/43/95/06/526439506.db2.gz MIRHSSPZFLUHOM-UHFFFAOYSA-N 1 0 426.630 4.494 50 0 IIAARO O=C(NCc1ccco1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035871487 526778229 /nfs/dbraw/zinc/77/82/29/526778229.db2.gz DKNUMTGHKPSIRT-RBBKRZOGSA-N 1 0 447.501 4.220 50 0 IIAARO O=C(N[C@@H](OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccs1 ZINC000012661438 526866275 /nfs/dbraw/zinc/86/62/75/526866275.db2.gz RVESFUQJOGLCIX-ZENOOKHLSA-N 1 0 425.809 4.455 50 0 biogenic IIAARO O=C(C[NH2+][C@@H](c1cccs1)c1ccc2c(c1)CCC2)Nc1ccc(N2CCOCC2)cc1 ZINC000012521617 526887998 /nfs/dbraw/zinc/88/79/98/526887998.db2.gz AQECCJNPVPMJJV-AREMUKBSSA-N 1 0 447.604 4.391 50 0 IIAARO O=C(Cc1cccs1)N(C[C@@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000011953361 527300362 /nfs/dbraw/zinc/30/03/62/527300362.db2.gz CJRDDVNUVZGURC-DEOSSOPVSA-N 1 0 438.637 4.178 50 0 IIAARO Cc1ncsc1C(=O)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2C)CC1 ZINC000012303869 527475556 /nfs/dbraw/zinc/47/55/56/527475556.db2.gz RLDZVPBHMDVEKT-JOCHJYFZSA-N 1 0 427.614 4.293 50 0 IIAARO Cn1cnnc1Sc1ccc(C[N@@H+]2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)o1 ZINC000012703762 527530576 /nfs/dbraw/zinc/53/05/76/527530576.db2.gz LUWDPLGOWNYYPW-NRFANRHFSA-N 1 0 432.977 4.030 50 0 IIAARO OCC[N@H+](Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2)Cc1ccccc1 ZINC000012579846 527552237 /nfs/dbraw/zinc/55/22/37/527552237.db2.gz VCNUXPNJNVRMKM-UHFFFAOYSA-N 1 0 441.531 4.322 50 0 IIAARO O=C(/C=C/c1ccncc1)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012308958 527643037 /nfs/dbraw/zinc/64/30/37/527643037.db2.gz SIJBZAJQKQYWMC-PRSVDJLGSA-N 1 0 437.559 4.154 50 0 IIAARO O=C(NCCC[NH+]1CCCCCC1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 ZINC000020985631 527665925 /nfs/dbraw/zinc/66/59/25/527665925.db2.gz VCBHDTLANWHLHD-UHFFFAOYSA-N 1 0 427.614 4.248 50 0 IIAARO CC[NH+](CC)CCCNC(=O)c1cnn2c1nc(-c1ccc(C)cc1)cc2C(F)(F)F ZINC000002086739 555740305 /nfs/dbraw/zinc/74/03/05/555740305.db2.gz DVAPYEJBWGEAJP-UHFFFAOYSA-N 1 0 433.478 4.185 50 0 IIAARO C[NH+](C)CCNC(=O)c1csc(-c2ccc(OCc3cc(F)ccc3F)cc2F)n1 ZINC000034713567 555826962 /nfs/dbraw/zinc/82/69/62/555826962.db2.gz BIMDRABHQILELZ-UHFFFAOYSA-N 1 0 435.471 4.098 50 0 IIAARO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000008739365 556205919 /nfs/dbraw/zinc/20/59/19/556205919.db2.gz XZTLUCRYOQUYKF-UHFFFAOYSA-N 1 0 449.551 4.246 50 0 IIAARO Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCCC[NH+]2CCCCC2)cc1 ZINC000032744701 556304611 /nfs/dbraw/zinc/30/46/11/556304611.db2.gz TXGGLXZRPVKULH-UHFFFAOYSA-N 1 0 425.598 4.332 50 0 IIAARO COc1ccc(-n2cc(C[NH2+]CCSc3nccn3C)c(-c3cccc(F)c3)n2)cc1 ZINC000011663358 556344340 /nfs/dbraw/zinc/34/43/40/556344340.db2.gz FGWMEQQKNZDUFH-UHFFFAOYSA-N 1 0 437.544 4.302 50 0 IIAARO OCCOc1cccc(CN(Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)c1 ZINC000011665344 556345620 /nfs/dbraw/zinc/34/56/20/556345620.db2.gz GAURDHUVBCTIRB-VWLOTQADSA-N 1 0 437.628 4.500 50 0 IIAARO C[C@@H](Cc1ccc2c(c1)OCO2)C[NH+]1CCC(n2nccc2NC(=O)C(C)(C)C)CC1 ZINC000011753693 556348855 /nfs/dbraw/zinc/34/88/55/556348855.db2.gz RKJATSWOUJZPHN-KRWDZBQOSA-N 1 0 426.561 4.112 50 0 IIAARO COc1ccccc1CCNC(=O)[C@H]1CC12CC[NH+](Cc1c[nH]nc1-c1ccccc1)CC2 ZINC000011789281 556354904 /nfs/dbraw/zinc/35/49/04/556354904.db2.gz IWQDUCUOGBQUJN-HSZRJFAPSA-N 1 0 444.579 4.046 50 0 IIAARO COc1ccc(-c2n[nH]cc2CN(C)C[C@H]2CCC[N@H+](CCc3ccccc3OC)C2)cc1 ZINC000011819704 556361294 /nfs/dbraw/zinc/36/12/94/556361294.db2.gz LELLUXQOOMUSBO-OAQYLSRUSA-N 1 0 448.611 4.480 50 0 IIAARO COc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3ccc(OC)c(C)c3)C2)c(OC)c1 ZINC000011842547 556365775 /nfs/dbraw/zinc/36/57/75/556365775.db2.gz GKKGXEYTZJAYBP-FQEVSTJZSA-N 1 0 440.584 4.329 50 0 IIAARO COCCNC(=O)c1ccc(OC)cc1OC1CC[NH+](Cc2ccc(C(C)C)cc2)CC1 ZINC000011842824 556366234 /nfs/dbraw/zinc/36/62/34/556366234.db2.gz QUQIIEROAQJUMD-UHFFFAOYSA-N 1 0 440.584 4.238 50 0 IIAARO CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCC1([NH+]2CCCCC2)CCCCC1 ZINC000014111689 556369874 /nfs/dbraw/zinc/36/98/74/556369874.db2.gz YNCKXXLAUUEJNF-NRFANRHFSA-N 1 0 435.559 4.024 50 0 IIAARO CCOC(=O)[C@]1(Cc2ccccc2)CCC[N@H+](Cc2ccc(OC)c(OC)c2OC)C1 ZINC000011873628 556369875 /nfs/dbraw/zinc/36/98/75/556369875.db2.gz QBBIXMHAVMXFJV-VWLOTQADSA-N 1 0 427.541 4.100 50 0 IIAARO O=C(/C=C/c1ccc(F)c(F)c1)NC[C@H]1CCC2(CC[NH+](Cc3ccccc3F)CC2)O1 ZINC000011882403 556373638 /nfs/dbraw/zinc/37/36/38/556373638.db2.gz MEDMKTJUIWJRKK-CPSHHHPTSA-N 1 0 444.497 4.447 50 0 IIAARO CCOc1ccccc1C[NH+]1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1 ZINC000011937442 556379152 /nfs/dbraw/zinc/37/91/52/556379152.db2.gz UOSBKQGYONISLU-UHFFFAOYSA-N 1 0 445.563 4.454 50 0 IIAARO O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H]([NH2+]CCc1cccnc1)CC3 ZINC000011982798 556383573 /nfs/dbraw/zinc/38/35/73/556383573.db2.gz IAONSIPEVMALID-NRFANRHFSA-N 1 0 444.604 4.175 50 0 IIAARO O=C(c1ccccc1OCc1nc(-c2ccccc2)no1)N1CCC([NH+]2CCCCC2)CC1 ZINC000032579160 556404801 /nfs/dbraw/zinc/40/48/01/556404801.db2.gz NZDGAOAKHUEVFP-UHFFFAOYSA-N 1 0 446.551 4.406 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)[NH+](C)C)cc1OC ZINC000032622181 556409706 /nfs/dbraw/zinc/40/97/06/556409706.db2.gz ZSLXAKJAAPPSFQ-SFHVURJKSA-N 1 0 429.904 4.045 50 0 IIAARO CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1c[nH]c3ccccc13)CC2 ZINC000014542650 556426171 /nfs/dbraw/zinc/42/61/71/556426171.db2.gz NKMACIUXISKZJC-UHFFFAOYSA-N 1 0 445.567 4.018 50 0 IIAARO CC(C)CNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](Cc2ccncc2)C1 ZINC000014749009 556442500 /nfs/dbraw/zinc/44/25/00/556442500.db2.gz BWKDBBLUBDASMP-VQTJNVASSA-N 1 0 449.517 4.390 50 0 IIAARO CC[NH+]1CCN(c2ccccc2NC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)CC1 ZINC000032865603 556451049 /nfs/dbraw/zinc/45/10/49/556451049.db2.gz YWRAXLIYRDNGHA-UHFFFAOYSA-N 1 0 428.602 4.435 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)[NH+]2CCCCC2)cc1 ZINC000013102360 556461134 /nfs/dbraw/zinc/46/11/34/556461134.db2.gz VCILNCSXWNKIIX-LOSJGSFVSA-N 1 0 438.568 4.210 50 0 IIAARO CCOCc1cc(C[N@@H+]2CCC[C@@H](C(=O)c3ccc(OC)c(OC)c3)C2)ccc1OC ZINC000014973744 556467813 /nfs/dbraw/zinc/46/78/13/556467813.db2.gz PUQOKVBXGZGCGM-HXUWFJFHSA-N 1 0 427.541 4.344 50 0 IIAARO CCC(=O)N1CCN(CCOc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000015005282 556481457 /nfs/dbraw/zinc/48/14/57/556481457.db2.gz JBIXTCHXJIVIPW-UHFFFAOYSA-N 1 0 449.639 4.074 50 0 IIAARO Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000029839673 556483813 /nfs/dbraw/zinc/48/38/13/556483813.db2.gz NDRWYVUZKKNAHN-UHFFFAOYSA-N 1 0 433.600 4.126 50 0 IIAARO CC(C)(C)[C@@H](C[N@@H+]1CCc2ccccc2C1)NC(=O)Nc1ccc(C(=O)NC2CC2)cc1 ZINC000072289415 556485195 /nfs/dbraw/zinc/48/51/95/556485195.db2.gz USNZDECHRMSVRC-HSZRJFAPSA-N 1 0 434.584 4.173 50 0 IIAARO O=S(=O)(NC[C@H]1CCC[N@H+](Cc2cc3ccccc3o2)C1)c1cccc2cccnc21 ZINC000015062842 556490915 /nfs/dbraw/zinc/49/09/15/556490915.db2.gz DFEUCVZIMKQFMM-GOSISDBHSA-N 1 0 435.549 4.172 50 0 IIAARO O=C(Nc1ccnn1C1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1)c1cccnc1 ZINC000015068518 556494115 /nfs/dbraw/zinc/49/41/15/556494115.db2.gz GSUGWZBPFXKROE-UHFFFAOYSA-N 1 0 429.446 4.386 50 0 IIAARO O=C([C@@H]([NH2+]C[C@@H](c1c[nH]c2ccccc21)c1ccccc1)c1ccccc1)N1CCOCC1 ZINC000013163986 556495289 /nfs/dbraw/zinc/49/52/89/556495289.db2.gz GWXPYIKRYGCINP-SQHAQQRYSA-N 1 0 439.559 4.490 50 0 IIAARO COc1cccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCC[C@H](c3nncn3C)C2)c1 ZINC000015073921 556498131 /nfs/dbraw/zinc/49/81/31/556498131.db2.gz WYLJRLMTFUZIFM-FQEVSTJZSA-N 1 0 428.540 4.056 50 0 IIAARO COc1ccc(-c2csc3ncnc(N(C)C4CC[NH+](C[C@@H]5CCOC5)CC4)c23)cc1 ZINC000072301761 556525736 /nfs/dbraw/zinc/52/57/36/556525736.db2.gz JFTBMSKQFRZGTP-KRWDZBQOSA-N 1 0 438.597 4.304 50 0 IIAARO Cc1c2ccc(O)cc2oc(=O)c1CCC(=O)NCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000013625634 556537063 /nfs/dbraw/zinc/53/70/63/556537063.db2.gz PHNJHKAWFJAJGJ-UHFFFAOYSA-N 1 0 448.563 4.158 50 0 IIAARO C[NH+]1CCN(c2ccccc2NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)CC1 ZINC000016400829 556605820 /nfs/dbraw/zinc/60/58/20/556605820.db2.gz FQWQILIOUIOGSB-UHFFFAOYSA-N 1 0 439.515 4.464 50 0 IIAARO Cc1ccccc1C(=O)c1cccn1CC(=O)NCCC[N@H+](Cc1ccccc1)C(C)C ZINC000005143268 556642327 /nfs/dbraw/zinc/64/23/27/556642327.db2.gz LQBDNWYCFAYHII-UHFFFAOYSA-N 1 0 431.580 4.444 50 0 IIAARO COc1ccc(Cn2c(C)cc(O)c([C@@H](c3ccncc3)[NH+]3CCC(C)CC3)c2=O)cc1 ZINC000038545810 556651355 /nfs/dbraw/zinc/65/13/55/556651355.db2.gz VEHMPIFFULMLDR-RUZDIDTESA-N 1 0 433.552 4.136 50 0 IIAARO COCCN(C[C@@H]1C[N@H+](Cc2ccccc2F)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000248150427 556669279 /nfs/dbraw/zinc/66/92/79/556669279.db2.gz GTPXADIQRVKYFE-GMAHTHKFSA-N 1 0 430.539 4.311 50 0 IIAARO COc1ccc(NC(=O)[C@@H]2C[C@@H](C(C)C)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2Cl)cc1 ZINC000248337250 556681017 /nfs/dbraw/zinc/68/10/17/556681017.db2.gz PPNMCXKNCCYTNP-LTMIRXACSA-N 1 0 427.932 4.077 50 0 IIAARO Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)NC[C@]1([NH+](C)C)CCSC1 ZINC000072312884 556688142 /nfs/dbraw/zinc/68/81/42/556688142.db2.gz VJWISECAVZWQKF-JOCHJYFZSA-N 1 0 427.574 4.198 50 0 IIAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)c1ccc(OC(F)F)c(OC)c1 ZINC000010652993 556745212 /nfs/dbraw/zinc/74/52/12/556745212.db2.gz KYJNNZADQRGORK-UHFFFAOYSA-N 1 0 432.471 4.240 50 0 IIAARO Cc1nc(SCC(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)[nH]c1CC(C)C ZINC000004625650 556748345 /nfs/dbraw/zinc/74/83/45/556748345.db2.gz ANELSPOGJRDKMT-UHFFFAOYSA-N 1 0 430.662 4.122 50 0 IIAARO CC[NH+](CC)CCN(Cc1ccccc1)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2 ZINC000058014895 556753949 /nfs/dbraw/zinc/75/39/49/556753949.db2.gz RACILYQUVBUMHI-UHFFFAOYSA-N 1 0 430.936 4.047 50 0 IIAARO COc1ccc(OCC[NH+]2CCN(c3ncnc4sc5c(c43)CCCCC5)CC2)cc1 ZINC000058164017 556766316 /nfs/dbraw/zinc/76/63/16/556766316.db2.gz TVSXZNKOTMRRBU-UHFFFAOYSA-N 1 0 438.597 4.170 50 0 IIAARO O=C(C[C@@H]1OC(=O)c2ccccc21)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000058169353 556767680 /nfs/dbraw/zinc/76/76/80/556767680.db2.gz GLNTZZRKANFBLO-VWLOTQADSA-N 1 0 441.531 4.249 50 0 IIAARO O=S(=O)(Nc1ccc(N2CC[NH+](C3CC3)CC2)cc1)c1cccc(Cl)c1Cl ZINC000058355124 556782463 /nfs/dbraw/zinc/78/24/63/556782463.db2.gz VRVCDNMANGHGJM-UHFFFAOYSA-N 1 0 426.369 4.079 50 0 IIAARO O=C(NCc1nc(-c2ccccc2Cl)no1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000067604612 556843590 /nfs/dbraw/zinc/84/35/90/556843590.db2.gz ZASSDPHHCVVYHB-UHFFFAOYSA-N 1 0 428.895 4.058 50 0 IIAARO Cc1cc(C(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c2cccc(C)c2n1 ZINC000033252842 556893347 /nfs/dbraw/zinc/89/33/47/556893347.db2.gz XJZCOJFJUBKBGP-UHFFFAOYSA-N 1 0 436.987 4.447 50 0 IIAARO Cc1c2cc(C)ccc2oc1C(=O)NC[C@@H](c1ccc(Cl)cc1)N1CC[NH+](C)CC1 ZINC000019902114 556942303 /nfs/dbraw/zinc/94/23/03/556942303.db2.gz RQKSGOZICFJJBC-NRFANRHFSA-N 1 0 425.960 4.422 50 0 IIAARO C[C@@H](NC(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 ZINC000022927340 557049025 /nfs/dbraw/zinc/04/90/25/557049025.db2.gz QORFBSCCWXYJRW-OAQYLSRUSA-N 1 0 431.555 4.410 50 0 IIAARO O=C(CC[C@@H]1CCC[N@@H+](Cc2cccc(Cl)c2)C1)N1CCN(c2ccccn2)CC1 ZINC000023153489 557069772 /nfs/dbraw/zinc/06/97/72/557069772.db2.gz YZIBXSJUVCBMND-FQEVSTJZSA-N 1 0 426.992 4.076 50 0 IIAARO COc1ccc(CC[N@@H+]2CCC[C@H](CN(C)Cc3sc(N(C)C)nc3Cl)C2)cc1 ZINC000023339805 557086076 /nfs/dbraw/zinc/08/60/76/557086076.db2.gz KCGOWRRVLRKRQM-GOSISDBHSA-N 1 0 437.053 4.258 50 0 IIAARO COc1ccccc1N1CCC([N@@H+]2CCC[C@@H](N3CCN(c4ccccc4C)CC3)C2)CC1 ZINC000023375043 557088894 /nfs/dbraw/zinc/08/88/94/557088894.db2.gz ATKMXCNNXUOSGT-RUZDIDTESA-N 1 0 448.655 4.259 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2cc(-c3ccncc3)nc3ccccc32)[NH+](C)C)cc1 ZINC000023488145 557094934 /nfs/dbraw/zinc/09/49/34/557094934.db2.gz AGEOTWHYYIBWFW-RUZDIDTESA-N 1 0 426.520 4.338 50 0 IIAARO CC[NH+]1CCN(CC(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)CC1 ZINC000023257283 557134987 /nfs/dbraw/zinc/13/49/87/557134987.db2.gz CSZWHBGFXHZRIV-UHFFFAOYSA-N 1 0 434.403 4.176 50 0 IIAARO CN(C)c1nc(Cl)c(CN(C[C@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)s1 ZINC000095508971 557157945 /nfs/dbraw/zinc/15/79/45/557157945.db2.gz MMTZJONWYUQFGN-LJQANCHMSA-N 1 0 441.085 4.498 50 0 IIAARO Cc1ccc(Cl)cc1N1CCN(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000008190015 557253322 /nfs/dbraw/zinc/25/33/22/557253322.db2.gz HWLMFECORSEWSX-UHFFFAOYSA-N 1 0 426.992 4.145 50 0 IIAARO CCSCC[C@H](C)[N@H+](C)CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000072305338 557283595 /nfs/dbraw/zinc/28/35/95/557283595.db2.gz ODNGNVGNXADKCK-INIZCTEOSA-N 1 0 443.569 4.070 50 0 IIAARO O=C(CSc1nccnc1Sc1ccccc1)N1CCC([NH+]2CCCCC2)CC1 ZINC000033168940 557326370 /nfs/dbraw/zinc/32/63/70/557326370.db2.gz LUQHFSUGDSDGSH-UHFFFAOYSA-N 1 0 428.627 4.197 50 0 IIAARO Cc1cc(C)cc(C[N@@H+]2CCOc3ccc(CN4CCN(c5ccccn5)CC4)cc3C2)c1 ZINC000014977443 557336242 /nfs/dbraw/zinc/33/62/42/557336242.db2.gz BTNLANFLIJXFJV-UHFFFAOYSA-N 1 0 442.607 4.415 50 0 IIAARO Cc1ccc(N2C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)[N@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)c(C)c1 ZINC000247874909 557373089 /nfs/dbraw/zinc/37/30/89/557373089.db2.gz NOGABQKHFOYBGO-GSPCLOLRSA-N 1 0 428.532 4.434 50 0 IIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@H](O)CC ZINC000105002692 557470223 /nfs/dbraw/zinc/47/02/23/557470223.db2.gz NUBJGLANUMUIIK-IFMALSPDSA-N 1 0 444.641 4.353 50 0 IIAARO C[C@H](NC(=O)c1ccccc1Cl)C(=O)NCc1ccccc1C[N@@H+]1CCC[C@H](C)C1 ZINC000105628465 557509381 /nfs/dbraw/zinc/50/93/81/557509381.db2.gz LDRFRZYNRMYQAY-ROUUACIJSA-N 1 0 427.976 4.007 50 0 IIAARO COc1ccc([C@@H]2[C@H](COC(=O)c3cc(N4CCOC4=O)ccc3F)CCC[N@@H+]2C)cc1 ZINC000107067843 557534599 /nfs/dbraw/zinc/53/45/99/557534599.db2.gz WNDXHJZUXMJBKW-HTAPYJJXSA-N 1 0 442.487 4.031 50 0 IIAARO O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1C[N@@H+]1CCC[C@H]2CCCC[C@H]21 ZINC000229982075 557834706 /nfs/dbraw/zinc/83/47/06/557834706.db2.gz ZFEWDPAJNNOVCY-DNQXCXABSA-N 1 0 431.580 4.375 50 0 IIAARO COc1cc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)ccc1OCc1c(C)noc1C ZINC000003410865 562935365 /nfs/dbraw/zinc/93/53/65/562935365.db2.gz QNPXDVDFXOYOCD-HXUWFJFHSA-N 1 0 439.512 4.039 50 0 IIAARO COc1cc(NC(=O)N[C@@H](C)c2c3c(sc2-n2cccc2)C[N@@H+](C)CC3)cc(OC)c1 ZINC000008583924 562949938 /nfs/dbraw/zinc/94/99/38/562949938.db2.gz KYOQFBMBDIWORM-HNNXBMFYSA-N 1 0 440.569 4.427 50 0 IIAARO CCOC(=O)C1CC[NH+](C2CCN(C(=O)c3oc4c(ccc(C)c4C)c3C)CC2)CC1 ZINC000014972853 563016596 /nfs/dbraw/zinc/01/65/96/563016596.db2.gz KSPOSLBIKHXOFS-UHFFFAOYSA-N 1 0 426.557 4.238 50 0 IIAARO CC(C)(C)OC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104984482 568623204 /nfs/dbraw/zinc/62/32/04/568623204.db2.gz YPXJQBYYVQCWND-FCHUYYIVSA-N 1 0 432.511 4.136 50 0 IIAARO COc1ccc(C[NH2+]C2CCN(c3ccc(C(=O)NC4CCCC4)cc3)CC2)cc1OC ZINC000299774064 568756850 /nfs/dbraw/zinc/75/68/50/568756850.db2.gz FSAQUKWHLNFENQ-UHFFFAOYSA-N 1 0 437.584 4.135 50 0 IIAARO C[NH+](C)CCN(Cc1ccco1)C(=O)c1oc2ccccc2c1NC(=O)Cc1ccccc1 ZINC000015727937 568812815 /nfs/dbraw/zinc/81/28/15/568812815.db2.gz GCCBDSWBRYBIMJ-UHFFFAOYSA-N 1 0 445.519 4.411 50 0 IIAARO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)c1ccc(NC(=O)c2c(F)cccc2F)cc1 ZINC000085878451 568838804 /nfs/dbraw/zinc/83/88/04/568838804.db2.gz BZPVUUPMUCBILY-LAUBAEHRSA-N 1 0 427.495 4.211 50 0 biogenic IIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000015868566 568851917 /nfs/dbraw/zinc/85/19/17/568851917.db2.gz DAMBHQPQEUJWIB-JOCHJYFZSA-N 1 0 438.616 4.181 50 0 IIAARO Cc1ccc(N2C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)[N@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1C ZINC000245309748 568914265 /nfs/dbraw/zinc/91/42/65/568914265.db2.gz FYLCRYPUYAAHSU-WBADGQHESA-N 1 0 428.532 4.434 50 0 IIAARO O=C(NCCC[NH+]1CCCCCC1)c1nc(-c2ccc(N3CCCCCC3)cc2)no1 ZINC000064746575 568949747 /nfs/dbraw/zinc/94/97/47/568949747.db2.gz QVSPUIDBIQDHOL-UHFFFAOYSA-N 1 0 425.577 4.113 50 0 IIAARO COc1cccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H](O)COCc2ccccc2)c1 ZINC000036098457 568951786 /nfs/dbraw/zinc/95/17/86/568951786.db2.gz RFXXJFMCGHMBMB-HSZRJFAPSA-N 1 0 435.520 4.004 50 0 IIAARO COc1ccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H](O)COCc2ccccc2)cc1 ZINC000036102308 568952661 /nfs/dbraw/zinc/95/26/61/568952661.db2.gz NXSWIEPEWREQHE-HSZRJFAPSA-N 1 0 435.520 4.004 50 0 IIAARO Cc1onc(-c2ccc(Br)s2)c1C(=O)NCC[N@@H+](C)C1CCCCC1 ZINC000064820234 568966912 /nfs/dbraw/zinc/96/69/12/568966912.db2.gz QSBMVXZUMUYXBJ-UHFFFAOYSA-N 1 0 426.380 4.468 50 0 IIAARO C[C@H](NC(=O)[C@H]1Cc2ccccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12)c1ccccc1 ZINC000169678512 568989877 /nfs/dbraw/zinc/98/98/77/568989877.db2.gz DXJUHIVEXNDUNR-NOOLENRPSA-N 1 0 425.576 4.427 50 0 IIAARO CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036309076 568995588 /nfs/dbraw/zinc/99/55/88/568995588.db2.gz JDZXGQRHJNQYGL-OFNKIYASSA-N 1 0 442.625 4.126 50 0 IIAARO COc1ccc(C2=NN(C(=O)C[NH+]3CCC(C)CC3)[C@H](c3ccc(C)cc3)C2)c(OC)c1 ZINC000036340914 569078565 /nfs/dbraw/zinc/07/85/65/569078565.db2.gz BCRRHBCUZZDLFE-DEOSSOPVSA-N 1 0 435.568 4.422 50 0 IIAARO CC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2cccc(C)c2)CC1 ZINC000036340571 569078875 /nfs/dbraw/zinc/07/88/75/569078875.db2.gz PIZDZPRIAKCNSO-DEOSSOPVSA-N 1 0 430.596 4.244 50 0 IIAARO CC1CC[NH+](CC(=O)N2N=C(c3ccccc3Cl)C[C@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036341803 569078960 /nfs/dbraw/zinc/07/89/60/569078960.db2.gz VTDLVXUQRPQHCJ-NRFANRHFSA-N 1 0 439.943 4.478 50 0 IIAARO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCCC[C@@H]3C)[C@H](c3ccc(F)cc3)C2)c(OC)c1 ZINC000036341330 569079392 /nfs/dbraw/zinc/07/93/92/569079392.db2.gz SGFUTCSASPHGSN-SBUREZEXSA-N 1 0 439.531 4.395 50 0 IIAARO Cc1ccccc1Oc1nccnc1SCC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000065111176 569106375 /nfs/dbraw/zinc/10/63/75/569106375.db2.gz OZFUTHLWRVBWJW-UHFFFAOYSA-N 1 0 448.592 4.450 50 0 IIAARO Cc1ccc(NC(=O)Cn2c(=O)c3c(nc2C(C)C)CC[N@@H+](Cc2ccccc2)C3)c(F)c1 ZINC000065153620 569112043 /nfs/dbraw/zinc/11/20/43/569112043.db2.gz STSQAFDJFIXPLT-UHFFFAOYSA-N 1 0 448.542 4.011 50 0 IIAARO COc1ccc(C(=O)N2CCC[C@@]3(C2)Nc2cccnc2[NH+]=C3NCc2ccccc2)cc1 ZINC000065265678 569127141 /nfs/dbraw/zinc/12/71/41/569127141.db2.gz BMTCULZSUQTIAB-SANMLTNESA-N 1 0 441.535 4.011 50 0 biogenic IIAARO Cc1cccc(CN(C(=O)c2ccccc2)c2ccc(CC(=O)NCC[NH+](C)C)cc2)c1 ZINC000037279337 569145586 /nfs/dbraw/zinc/14/55/86/569145586.db2.gz NBADITCDTYLXJQ-UHFFFAOYSA-N 1 0 429.564 4.062 50 0 IIAARO [NH2+]=C1NC(SCC(=O)Nc2cc(Cl)ccc2Cl)=N[C@@H](c2c[nH]c3ccccc32)N1 ZINC000013579258 569156189 /nfs/dbraw/zinc/15/61/89/569156189.db2.gz YFCXVBZPZOFTHR-KRWDZBQOSA-N 1 0 447.351 4.119 50 0 IIAARO COc1ccc(CC(=O)N[C@H](C)[C@H](c2cccs2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016891198 569165691 /nfs/dbraw/zinc/16/56/91/569165691.db2.gz CXFQUJKJPAFMSN-FQRUVTKNSA-N 1 0 449.620 4.367 50 0 IIAARO C[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C1CCN(CC(F)(F)F)CC1)c1ccc2c(c1)CCCC2 ZINC000089905066 569167129 /nfs/dbraw/zinc/16/71/29/569167129.db2.gz NEFHOOWMPJESDE-JTSKRJEESA-N 1 0 437.550 4.234 50 0 IIAARO C[C@H](NC(=O)[C@H]1CCC[N@@H+]1C1CCN(CC(F)(F)F)CC1)c1ccc2c(c1)CCCC2 ZINC000089905068 569167219 /nfs/dbraw/zinc/16/72/19/569167219.db2.gz NEFHOOWMPJESDE-HTAPYJJXSA-N 1 0 437.550 4.234 50 0 IIAARO COCCN(C[C@@H]1C[N@H+](Cc2cccc(C)c2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000037524004 569198445 /nfs/dbraw/zinc/19/84/45/569198445.db2.gz WYISCOCJHXSOHA-ZCYQVOJMSA-N 1 0 426.576 4.481 50 0 IIAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)C(C)(C)C)c(C)c1 ZINC000002381450 569292607 /nfs/dbraw/zinc/29/26/07/569292607.db2.gz NOGABQKHFOYBGO-BJESRGMDSA-N 1 0 428.532 4.434 50 0 IIAARO CCCC[N@H+](CC)Cc1cccc(CNC(=O)Nc2cccc(Cn3cccnc3=O)c2)c1 ZINC000079076012 569324740 /nfs/dbraw/zinc/32/47/40/569324740.db2.gz BXPRDFORAHFHQC-UHFFFAOYSA-N 1 0 447.583 4.235 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2cc3ccccc3cc2NC(=O)C(C)C)[NH+](C)C)cc1 ZINC000079095446 569325237 /nfs/dbraw/zinc/32/52/37/569325237.db2.gz HSZBSZFFUIHVLV-XMMPIXPASA-N 1 0 433.552 4.476 50 0 IIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3 ZINC000020105251 569334306 /nfs/dbraw/zinc/33/43/06/569334306.db2.gz QFUPIPLZOFLCHW-LJQANCHMSA-N 1 0 441.645 4.064 50 0 IIAARO CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)Sc2ccc(C(=O)NCC[NH+](C)C)cc21 ZINC000020180515 569355129 /nfs/dbraw/zinc/35/51/29/569355129.db2.gz MPTOBBISAJKLKD-UNOMPAQXSA-N 1 0 449.498 4.106 50 0 IIAARO CCOC(CNC(=O)[C@H]1CCC[N@H+](Cc2nc(-c3cccc(Cl)c3)oc2C)C1)OCC ZINC000020240951 569357762 /nfs/dbraw/zinc/35/77/62/569357762.db2.gz LZHWWHTWPLCMNG-SFHVURJKSA-N 1 0 449.979 4.031 50 0 IIAARO COc1ccc(/C=C/C(=O)NCCCN2CCC([N@H+](C)C3CCCCCC3)CC2)cc1 ZINC000020241362 569357882 /nfs/dbraw/zinc/35/78/82/569357882.db2.gz VFASEOXCQGOZJD-NTCAYCPXSA-N 1 0 427.633 4.334 50 0 biogenic IIAARO O=C(CCc1ccc2ccccc2c1)N1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000095393010 569363405 /nfs/dbraw/zinc/36/34/05/569363405.db2.gz QCVMTZXBRYLGQZ-DEOSSOPVSA-N 1 0 442.607 4.228 50 0 IIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1 ZINC000020508327 569369659 /nfs/dbraw/zinc/36/96/59/569369659.db2.gz NOQABQGBSTZXBC-YFXJRYMSSA-N 1 0 439.625 4.285 50 0 IIAARO C[C@@H](NC(=O)CCNc1ncc(C(F)(F)F)cc1Cl)[C@@H]1CCC[N@@H+](C2CCC2)C1 ZINC000095469131 569371362 /nfs/dbraw/zinc/37/13/62/569371362.db2.gz WJBZKIMZARVSQZ-ZIAGYGMSSA-N 1 0 432.918 4.325 50 0 IIAARO COc1cc(CC[NH2+][C@H]2CCC[C@H](N3C(=O)c4ccccc4C3=O)C2)ccc1OC(F)F ZINC000095979787 569377712 /nfs/dbraw/zinc/37/77/12/569377712.db2.gz HTPBSFQAHGRHER-IRXDYDNUSA-N 1 0 444.478 4.036 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)/C=C\c1c(C)nc2sc(C)cn12)c1cccc(OC)c1 ZINC000096129772 569385736 /nfs/dbraw/zinc/38/57/36/569385736.db2.gz HYWCOPSFCFJXFY-AXUYNXDZSA-N 1 0 426.586 4.234 50 0 IIAARO C[C@H]([NH2+]CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccc(-c2ccccc2)cc1 ZINC000096316531 569392743 /nfs/dbraw/zinc/39/27/43/569392743.db2.gz DYUXDNCVYRXHQB-CPJSRVTESA-N 1 0 448.588 4.225 50 0 IIAARO O=C(NC[C@@H](c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1)Nc1ccccc1Cl ZINC000038628479 569464850 /nfs/dbraw/zinc/46/48/50/569464850.db2.gz RTMBATZDKGYUAK-DEOSSOPVSA-N 1 0 449.986 4.416 50 0 IIAARO COc1c(Br)cc2c(cc(C)n2-c2ccccc2)c1OC[C@@H](O)C[NH2+]C(C)C ZINC000008453911 569465146 /nfs/dbraw/zinc/46/51/46/569465146.db2.gz ZZFSPKWKDVFDKP-KRWDZBQOSA-N 1 0 447.373 4.448 50 0 IIAARO Cc1nc(-c2ccc3c(c2)CCN3CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)cs1 ZINC000008747196 569473091 /nfs/dbraw/zinc/47/30/91/569473091.db2.gz AHODJGXIECNLJD-UHFFFAOYSA-N 1 0 446.620 4.262 50 0 IIAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)c1ccc2nc(N3CCCCC3)sc2c1 ZINC000008912704 569485124 /nfs/dbraw/zinc/48/51/24/569485124.db2.gz LHODTAJHEFYIES-UHFFFAOYSA-N 1 0 434.609 4.465 50 0 IIAARO CC[C@@H](C)[N@H+](CCNC(=O)c1ccc2nc(N3CCOCC3)sc2c1)C1CCCCC1 ZINC000008912755 569485129 /nfs/dbraw/zinc/48/51/29/569485129.db2.gz JDVBVWWRFHNWQC-GOSISDBHSA-N 1 0 444.645 4.296 50 0 IIAARO CC[NH+]1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccn3)=NN12 ZINC000008970775 569492014 /nfs/dbraw/zinc/49/20/14/569492014.db2.gz GWNVRXFRJMDRCS-IBGZPJMESA-N 1 0 427.346 4.200 50 0 IIAARO COc1ccc(NC(=O)[C@@H]2C[C@H](C(C)C)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2Cl)cc1 ZINC000008971239 569492749 /nfs/dbraw/zinc/49/27/49/569492749.db2.gz PPNMCXKNCCYTNP-GWJPWWOOSA-N 1 0 427.932 4.077 50 0 IIAARO O=C(Cn1ccc2c1cccc2Br)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000040282819 569497788 /nfs/dbraw/zinc/49/77/88/569497788.db2.gz UZLFFXIOANRQDT-UHFFFAOYSA-N 1 0 426.358 4.185 50 0 IIAARO CC[NH+](CC)CCCn1cnc2c(c1=N)[C@@H](c1ccccc1OC)c1ccc(O)cc1O2 ZINC000009065322 569499686 /nfs/dbraw/zinc/49/96/86/569499686.db2.gz PZVMMUJSXFCQNP-QFIPXVFZSA-N 1 0 434.540 4.095 50 0 IIAARO CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1 ZINC000245327421 569503672 /nfs/dbraw/zinc/50/36/72/569503672.db2.gz JDZXGQRHJNQYGL-NZQKXSOJSA-N 1 0 442.625 4.126 50 0 IIAARO C[NH+](C)CCN(C(=O)CCOc1ccccc1)c1nc2ccc(Br)cc2s1 ZINC000009151867 569507605 /nfs/dbraw/zinc/50/76/05/569507605.db2.gz ZWQWRMXISKRDMY-UHFFFAOYSA-N 1 0 448.386 4.423 50 0 IIAARO COc1ccc(C(=O)N(CCC[NH+](C)C)c2nc3c(cc(F)cc3F)s2)cc1OC ZINC000009151941 569507700 /nfs/dbraw/zinc/50/77/00/569507700.db2.gz OTJBPUQFJLLGJW-UHFFFAOYSA-N 1 0 435.496 4.190 50 0 IIAARO C[NH+](C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(Br)cc1 ZINC000009158411 569508554 /nfs/dbraw/zinc/50/85/54/569508554.db2.gz KIGBPDKVCVZRSZ-LJQANCHMSA-N 1 0 441.325 4.052 50 0 IIAARO CC[NH+](CC)CCCNC(=O)c1c(NC(=O)c2ccccc2OC)sc2c1CCCC2 ZINC000009291742 569519879 /nfs/dbraw/zinc/51/98/79/569519879.db2.gz XHZVABVPHLWWQL-UHFFFAOYSA-N 1 0 443.613 4.350 50 0 IIAARO Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(OC(C)C)cc1)N(CC[NH+](C)C)C3=O ZINC000009328266 569522831 /nfs/dbraw/zinc/52/28/31/569522831.db2.gz KSMPGJGSFYFIPD-HSZRJFAPSA-N 1 0 434.536 4.304 50 0 IIAARO O=C(NCc1ccccc1C[NH+]1CCCC1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000009386061 569528423 /nfs/dbraw/zinc/52/84/23/569528423.db2.gz HEKWANRWQBYLFU-JOCHJYFZSA-N 1 0 439.987 4.104 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)[NH+]2CCCCC2)cc1 ZINC000009584539 569549372 /nfs/dbraw/zinc/54/93/72/569549372.db2.gz YHUATMWABUOBFI-HSZRJFAPSA-N 1 0 447.535 4.498 50 0 IIAARO CC[NH+](CC)[C@@H](CNc1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl)c1ccccc1 ZINC000009588636 569549879 /nfs/dbraw/zinc/54/98/79/569549879.db2.gz RPLXGGBESMHGIR-FQEVSTJZSA-N 1 0 436.947 4.257 50 0 IIAARO COc1cc(C(=O)N(CC[NH+](C)C)c2nc3c(ccc(C)c3C)s2)cc(OC)c1OC ZINC000009604103 569551875 /nfs/dbraw/zinc/55/18/75/569551875.db2.gz KXQZXVBGNRSYPG-UHFFFAOYSA-N 1 0 443.569 4.147 50 0 IIAARO Cc1sc2ncnc(SCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2c1C ZINC000009608958 569552273 /nfs/dbraw/zinc/55/22/73/569552273.db2.gz ANRTTWKLBFUPOL-UHFFFAOYSA-N 1 0 426.611 4.181 50 0 IIAARO CCCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CC[NH+](C)C)c1 ZINC000010233105 569579409 /nfs/dbraw/zinc/57/94/09/569579409.db2.gz VGEFNDKNSWFDRM-HSZRJFAPSA-N 1 0 434.536 4.305 50 0 IIAARO CSc1nc2c(sc3nc(C(C)C)c4c(c32)CC(C)(C)OC4)c(N2CC[NH2+]CC2)n1 ZINC000002401723 132253933 /nfs/dbraw/zinc/25/39/33/132253933.db2.gz OQSIKNYZCKVSND-UHFFFAOYSA-N 1 0 443.642 4.346 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)cc2)CC1 ZINC000009716802 132327405 /nfs/dbraw/zinc/32/74/05/132327405.db2.gz NXACPKHNFDZHSE-UHFFFAOYSA-N 1 0 432.524 4.235 50 0 IIAARO Cc1cc2nc(N3CCC([NH+]4CCC(Oc5cccnc5)CC4)CC3)nc(C)c2cc1C ZINC000011790747 132339848 /nfs/dbraw/zinc/33/98/48/132339848.db2.gz NMRXNBAUZUCDFD-UHFFFAOYSA-N 1 0 431.584 4.462 50 0 IIAARO CC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[N@@H+](CC(c1ccccc1)c1ccccc1)CC2 ZINC000012130981 519686641 /nfs/dbraw/zinc/68/66/41/519686641.db2.gz LUTAUWIHFRRNRU-VWLOTQADSA-N 1 0 445.611 4.192 50 0 IIAARO CC[NH+](CC)CCNC(=O)C1CCN(c2nc3ccccc3n2Cc2ccc(C)cc2)CC1 ZINC000021159349 520668225 /nfs/dbraw/zinc/66/82/25/520668225.db2.gz RZMBGZBYWBPJDX-UHFFFAOYSA-N 1 0 447.627 4.067 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccccc1 ZINC000036063070 520837021 /nfs/dbraw/zinc/83/70/21/520837021.db2.gz XEUKLLQNCZWJMC-QFIPXVFZSA-N 1 0 439.625 4.214 50 0 IIAARO CCCc1cc(=O)oc2cc(OCC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c(Cl)cc12 ZINC000012296311 521347779 /nfs/dbraw/zinc/34/77/79/521347779.db2.gz SQCAWOQEOFOTCX-FXAWDEMLSA-N 1 0 446.975 4.158 50 0 biogenic IIAARO CCC(CC)[C@@H](CNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)[NH+](C)C ZINC000012564176 521605041 /nfs/dbraw/zinc/60/50/41/521605041.db2.gz VMALLNYSOGJCMR-OAHLLOKOSA-N 1 0 431.890 4.078 50 0 IIAARO CCOC(=O)c1noc2nc(C)nc(NCC3CC[NH+](Cc4cc(C)ccc4C)CC3)c12 ZINC000021539148 521607552 /nfs/dbraw/zinc/60/75/52/521607552.db2.gz MBRQDSPGIDBLNH-UHFFFAOYSA-N 1 0 437.544 4.044 50 0 IIAARO CCC(CC)[C@H](CNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)[NH+](C)C ZINC000012564178 521617893 /nfs/dbraw/zinc/61/78/93/521617893.db2.gz VMALLNYSOGJCMR-HNNXBMFYSA-N 1 0 431.890 4.078 50 0 IIAARO CCCn1c2ccccc2nc(-c2ccc(C(=O)NCC[N@@H+]3CCCC[C@H]3C)cc2)c1=O ZINC000033298527 521638677 /nfs/dbraw/zinc/63/86/77/521638677.db2.gz QDJPJAFOVMIXEA-LJQANCHMSA-N 1 0 432.568 4.078 50 0 IIAARO CN(Cc1ccccn1)C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012305778 523398183 /nfs/dbraw/zinc/39/81/83/523398183.db2.gz DVJRLTCNBNPUHI-UHFFFAOYSA-N 1 0 429.564 4.440 50 0 IIAARO CC[C@]1(C2CC[NH+](CC[C@H](C)c3ccc(C)o3)CC2)NC(=O)N(Cc2ccccn2)C1=O ZINC000012246916 523607234 /nfs/dbraw/zinc/60/72/34/523607234.db2.gz MLXBOHFCTACWAB-AVRWGWEMSA-N 1 0 438.572 4.089 50 0 IIAARO COCCN(CC1CC[NH+](Cc2ccccc2OC)CC1)C(=O)c1csc(C(C)C)n1 ZINC000012315259 523688327 /nfs/dbraw/zinc/68/83/27/523688327.db2.gz MPBFSFQYBVZKIH-UHFFFAOYSA-N 1 0 445.629 4.276 50 0 IIAARO CO[C@H](C(=O)Nc1ccnn1C1CC[NH+](Cc2cccc(C(C)=O)c2)CC1)c1ccccc1 ZINC000012302847 523833965 /nfs/dbraw/zinc/83/39/65/523833965.db2.gz SSNRMMIIRZDYQU-VWLOTQADSA-N 1 0 446.551 4.249 50 0 IIAARO COc1ccc(CC2(CO)CC[NH+](Cc3cccn3-c3ccc(Cl)cn3)CC2)cc1 ZINC000012373087 523914256 /nfs/dbraw/zinc/91/42/56/523914256.db2.gz QXPDRNLMTGWUIV-UHFFFAOYSA-N 1 0 425.960 4.352 50 0 IIAARO COc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3ccc(F)cc3F)C2)c(OC)c1 ZINC000012592368 524048067 /nfs/dbraw/zinc/04/80/67/524048067.db2.gz ISNNLAQADRSGQO-QGZVFWFLSA-N 1 0 432.511 4.291 50 0 IIAARO COc1ccccc1C(=O)Nc1ccnn1C1CC[NH+](Cc2cn(C)c3ccccc23)CC1 ZINC000012435357 524359789 /nfs/dbraw/zinc/35/97/89/524359789.db2.gz BJTKXFBFOMTTGV-UHFFFAOYSA-N 1 0 443.551 4.473 50 0 IIAARO Cc1cc(C)n(CCNC(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)n1 ZINC000012439240 524529661 /nfs/dbraw/zinc/52/96/61/524529661.db2.gz WBBNAYWNEHHUEI-UHFFFAOYSA-N 1 0 446.595 4.016 50 0 IIAARO C[C@@H]1CN(C(=O)c2cc3cc(C4(O)CC[NH+](CC(C)(C)C)CC4)ccc3o2)C[C@H](C)O1 ZINC000012452717 524856762 /nfs/dbraw/zinc/85/67/62/524856762.db2.gz MIRHHWGSFKYYFO-HDICACEKSA-N 1 0 428.573 4.012 50 0 IIAARO Cc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(F)cc2)cc1C ZINC000035372582 525072723 /nfs/dbraw/zinc/07/27/23/525072723.db2.gz FQYBXZMXYVJMQF-UHFFFAOYSA-N 1 0 438.572 4.438 50 0 IIAARO Cc1ccccc1C[NH+]1CCC2(CC[C@H](CNC(=O)c3ccc(-n4cccn4)cc3)O2)CC1 ZINC000012056516 525139391 /nfs/dbraw/zinc/13/93/91/525139391.db2.gz YSYYOVYYDHCKLO-RUZDIDTESA-N 1 0 444.579 4.124 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)[NH+](C)C)cc1OC ZINC000021807566 525185453 /nfs/dbraw/zinc/18/54/53/525185453.db2.gz KKUZFMKCJJPLBR-JOCHJYFZSA-N 1 0 449.551 4.270 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc(COc3ccccc3)cc2)[NH+](C)C)cc1OC ZINC000013145958 525185717 /nfs/dbraw/zinc/18/57/17/525185717.db2.gz FLJKYRXRTRUISG-HSZRJFAPSA-N 1 0 434.536 4.316 50 0 IIAARO Cc1cc(NC(=O)c2ccc(CN3CC[NH+](C[C@H]4CCCO4)CC3)cc2)ccc1Cl ZINC000022799442 525245943 /nfs/dbraw/zinc/24/59/43/525245943.db2.gz QRUKBPWZZZYIFV-JOCHJYFZSA-N 1 0 427.976 4.197 50 0 IIAARO COc1cccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCCC[C@H]2CCNC(C)=O)c1 ZINC000012718259 525729859 /nfs/dbraw/zinc/72/98/59/525729859.db2.gz ARDKMSQFALDPKT-QHCPKHFHSA-N 1 0 432.568 4.429 50 0 IIAARO COc1cccc(C(=O)N(CC[NH+](C)C)Cc2csc(COc3cccc(C)c3)n2)c1 ZINC000036031754 525792952 /nfs/dbraw/zinc/79/29/52/525792952.db2.gz SIJDNXPURVNMFU-UHFFFAOYSA-N 1 0 439.581 4.243 50 0 IIAARO COc1cccc(N2C(=O)c3ccccc3/C(=C\NC[C@@H](c3ccccc3)[NH+](C)C)C2=O)c1 ZINC000020665318 526143207 /nfs/dbraw/zinc/14/32/07/526143207.db2.gz MKAPJRABARRWGV-NJXRFNICSA-N 1 0 441.531 4.116 50 0 IIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)CSc1ncnc2c1sc1cccc(F)c12 ZINC000021153426 526247441 /nfs/dbraw/zinc/24/74/41/526247441.db2.gz XLHOUZNNIGKFCX-AWEZNQCLSA-N 1 0 432.590 4.456 50 0 IIAARO O=C(NC[C@@H](c1cccs1)[NH+]1CCCCC1)c1cc(-c2ccc3c(c2)OCCO3)on1 ZINC000021805299 526494554 /nfs/dbraw/zinc/49/45/54/526494554.db2.gz KGWDLEUFPCMUMI-SFHVURJKSA-N 1 0 439.537 4.131 50 0 IIAARO O=C(CCc1ccco1)N(C[C@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012438668 526618026 /nfs/dbraw/zinc/61/80/26/526618026.db2.gz CSMJEHXPOCQQSB-AREMUKBSSA-N 1 0 436.596 4.099 50 0 IIAARO O=C(CCc1ccncc1)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012434628 526625064 /nfs/dbraw/zinc/62/50/64/526625064.db2.gz UKSDUTOMZOHPPD-XMMPIXPASA-N 1 0 439.575 4.073 50 0 IIAARO O=C(NCc1ccc(F)cc1)[C@H]1Cc2ccccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000035893716 526674431 /nfs/dbraw/zinc/67/44/31/526674431.db2.gz NOLLZUXNQXRROR-AHWVRZQESA-N 1 0 429.539 4.005 50 0 IIAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)NCc1ccc(Cl)cc1 ZINC000022917676 526768132 /nfs/dbraw/zinc/76/81/32/526768132.db2.gz MSKVYSXUZJJFFI-UHFFFAOYSA-N 1 0 433.983 4.363 50 0 IIAARO O=c1c2c(ncn1Cc1ccccn1)sc1c2CC[C@@H]([NH2+]Cc2cccc(Cl)c2)C1 ZINC000014970174 527458119 /nfs/dbraw/zinc/45/81/19/527458119.db2.gz UAYYWEHYMDVALG-QGZVFWFLSA-N 1 0 436.968 4.202 50 0 IIAARO Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]Cc1ccc(C(F)(F)F)cc1)C2 ZINC000014531843 527540733 /nfs/dbraw/zinc/54/07/33/527540733.db2.gz HWMIJZMPFMQOFR-SFHVURJKSA-N 1 0 434.506 4.102 50 0 IIAARO CCCCOc1cccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](CC)CC2)c1 ZINC000009933722 535326945 /nfs/dbraw/zinc/32/69/45/535326945.db2.gz KLSZZYLOASXLEV-UHFFFAOYSA-N 1 0 439.556 4.046 50 0 IIAARO COc1ccc([C@@H]2CC(c3nc4ccccc4[nH]3)=NN2C(=O)CC[NH+]2CCCCC2)cc1 ZINC000001053089 555613921 /nfs/dbraw/zinc/61/39/21/555613921.db2.gz KFMNFPPUAMVWSU-QHCPKHFHSA-N 1 0 431.540 4.125 50 0 IIAARO Cc1cccc(N(C[C@@H](O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c2ccccc2)c1 ZINC000001793794 555716302 /nfs/dbraw/zinc/71/63/02/555716302.db2.gz NYRLHVVVDSSCIY-QHCPKHFHSA-N 1 0 432.630 4.165 50 0 IIAARO COCC(=O)N(c1ccc(OC)c(OC)c1)C1CC[NH+](Cc2ccc(C(C)C)cc2)CC1 ZINC000034682876 555817531 /nfs/dbraw/zinc/81/75/31/555817531.db2.gz QGFAKMWGHCOZMD-UHFFFAOYSA-N 1 0 440.584 4.471 50 0 IIAARO COc1ccc(C(=O)N(c2ccc(OC)cc2)C2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000034683205 555818450 /nfs/dbraw/zinc/81/84/50/555818450.db2.gz MMEFNOWZLZJOEN-UHFFFAOYSA-N 1 0 431.536 4.410 50 0 IIAARO CCCCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)CC(C)C ZINC000034814884 555911335 /nfs/dbraw/zinc/91/13/35/555911335.db2.gz BBTOZLTZHHTNDR-UHFFFAOYSA-N 1 0 439.648 4.497 50 0 IIAARO CCOc1cc(C[NH2+]Cc2ccccc2OC)ccc1Oc1nnnn1-c1ccccc1 ZINC000013720845 556290013 /nfs/dbraw/zinc/29/00/13/556290013.db2.gz YMBUFFMCMZKZBR-UHFFFAOYSA-N 1 0 431.496 4.152 50 0 IIAARO COc1ccc(CC[N@H+](C)CCC(=O)Nc2ccc(Br)c(C)c2)cc1OC ZINC000010077036 556325096 /nfs/dbraw/zinc/32/50/96/556325096.db2.gz QFBJEHWLNGCHLW-UHFFFAOYSA-N 1 0 435.362 4.278 50 0 IIAARO COc1ccc(CN(C)C[C@@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)c(OC)c1OC ZINC000011698546 556346771 /nfs/dbraw/zinc/34/67/71/556346771.db2.gz RXAMPQMIJXZLCC-FQEVSTJZSA-N 1 0 430.564 4.238 50 0 IIAARO O=C(Cc1ccc(F)cc1)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000011699340 556347210 /nfs/dbraw/zinc/34/72/10/556347210.db2.gz KCESARLRSWSEIO-DEOSSOPVSA-N 1 0 442.550 4.427 50 0 IIAARO C[C@H](Cc1ccc2c(c1)OCO2)C[NH+]1CCC(n2nccc2NC(=O)C(C)(C)C)CC1 ZINC000011753692 556348760 /nfs/dbraw/zinc/34/87/60/556348760.db2.gz RKJATSWOUJZPHN-QGZVFWFLSA-N 1 0 426.561 4.112 50 0 IIAARO Cc1cc(C(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](C3Cc4ccccc4C3)CC2)c(C)o1 ZINC000011775875 556350940 /nfs/dbraw/zinc/35/09/40/556350940.db2.gz OPKZZJXRVDLKAS-VWLOTQADSA-N 1 0 436.596 4.397 50 0 IIAARO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O ZINC000013986332 556351820 /nfs/dbraw/zinc/35/18/20/556351820.db2.gz RYGOEUQVJYQQQX-UKILVPOCSA-N 1 0 426.516 4.145 50 0 IIAARO COc1ccc(Cn2c3cc4c(cc3cc(C[NH2+]Cc3cccnc3)c2=O)CCC4)cc1 ZINC000011785416 556353167 /nfs/dbraw/zinc/35/31/67/556353167.db2.gz IUQYHNMBFWBUJR-UHFFFAOYSA-N 1 0 425.532 4.232 50 0 IIAARO Cc1ccc(Oc2nccnc2SCC(=O)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000065102759 556358504 /nfs/dbraw/zinc/35/85/04/556358504.db2.gz VUOZXEAZGRJPNL-UHFFFAOYSA-N 1 0 426.586 4.146 50 0 IIAARO CCOc1ccc(C[NH+]2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)cc1 ZINC000011816562 556359097 /nfs/dbraw/zinc/35/90/97/556359097.db2.gz FZHOTNKZLXDMNJ-VWLOTQADSA-N 1 0 448.567 4.445 50 0 IIAARO COc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3ccc(OC)c(C)c3)C2)c(OC)c1 ZINC000011842546 556365719 /nfs/dbraw/zinc/36/57/19/556365719.db2.gz GKKGXEYTZJAYBP-HXUWFJFHSA-N 1 0 440.584 4.329 50 0 IIAARO CO[C@@H](C(=O)Nc1ccnn1C1CC[NH+](Cc2cc(C)c(O)c(C)c2)CC1)c1ccccc1 ZINC000011879464 556371685 /nfs/dbraw/zinc/37/16/85/556371685.db2.gz MKLORABYUNRCIC-RUZDIDTESA-N 1 0 448.567 4.369 50 0 IIAARO O=C(Cc1ccc2c(c1)OCO2)N(Cc1cccnc1)C[C@H]1CCC[N@@H+](C2CCCCC2)C1 ZINC000011933774 556377343 /nfs/dbraw/zinc/37/73/43/556377343.db2.gz BHOBKDNBDLHGAH-QHCPKHFHSA-N 1 0 449.595 4.426 50 0 IIAARO Cc1cc(C)n(CC[N@@H+](C)Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)n1 ZINC000011949824 556380348 /nfs/dbraw/zinc/38/03/48/556380348.db2.gz IPKDGDBKBGCVHA-UHFFFAOYSA-N 1 0 443.551 4.272 50 0 IIAARO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)N[C@H]2CCOC(C)(C)C2)c1 ZINC000011998836 556385261 /nfs/dbraw/zinc/38/52/61/556385261.db2.gz JLIMMAMSMYYYHW-SFHVURJKSA-N 1 0 430.589 4.168 50 0 IIAARO CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C[NH2+][C@@H]1CCOC(C)(C)C1 ZINC000012055767 556394272 /nfs/dbraw/zinc/39/42/72/556394272.db2.gz BRBRCVSJYMUOEW-QGZVFWFLSA-N 1 0 440.569 4.220 50 0 IIAARO CN(Cc1nc2ccccc2o1)Cc1cccc(OC[C@H](O)C[N@H+](C)C2CCCCC2)c1 ZINC000012075751 556397436 /nfs/dbraw/zinc/39/74/36/556397436.db2.gz CZPJYBSAINTFTI-JOCHJYFZSA-N 1 0 437.584 4.464 50 0 IIAARO O=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccncc2)C1 ZINC000014532966 556421604 /nfs/dbraw/zinc/42/16/04/556421604.db2.gz MVPXUHDYVJPBLF-BJKOFHAPSA-N 1 0 447.554 4.097 50 0 IIAARO CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CC[NH+](Cc1ccccc1)CC2 ZINC000014534984 556422838 /nfs/dbraw/zinc/42/28/38/556422838.db2.gz MSSIZEMKHRWIHX-UHFFFAOYSA-N 1 0 448.611 4.359 50 0 IIAARO CCc1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[NH+]2CCCC2)cc1 ZINC000028293184 556451115 /nfs/dbraw/zinc/45/11/15/556451115.db2.gz MKXDTMCXYRLPSV-QFIPXVFZSA-N 1 0 447.535 4.242 50 0 IIAARO CC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000014879875 556453274 /nfs/dbraw/zinc/45/32/74/556453274.db2.gz WYVHNOKIWDNRCP-DEOSSOPVSA-N 1 0 431.584 4.227 50 0 IIAARO CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]C1CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC1)=CC2 ZINC000014883744 556454802 /nfs/dbraw/zinc/45/48/02/556454802.db2.gz PXJFRPYEJNBATI-DHLKQENFSA-N 1 0 437.628 4.100 50 0 IIAARO O=C(Nc1ccnn1C1CC[NH+](Cc2cc3ccccc3o2)CC1)c1ccc2c(c1)OCO2 ZINC000014964986 556465393 /nfs/dbraw/zinc/46/53/93/556465393.db2.gz QQNLBYJAZBZLGH-UHFFFAOYSA-N 1 0 444.491 4.447 50 0 IIAARO Cc1ccc(Cn2ncc3c2nc(C)cc3C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000013117322 556469893 /nfs/dbraw/zinc/46/98/93/556469893.db2.gz SHPVUWWZRFCTOP-QHCPKHFHSA-N 1 0 443.551 4.256 50 0 IIAARO O=C(CC[NH+]1CCC(C(=O)N2CCCCCC2)CC1)Nc1cc(Cl)ccc1Cl ZINC000032870885 556470910 /nfs/dbraw/zinc/47/09/10/556470910.db2.gz ADWOBWUIOMAVPN-UHFFFAOYSA-N 1 0 426.388 4.437 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)[NH+](C)C)cc1 ZINC000013128562 556477812 /nfs/dbraw/zinc/47/78/12/556477812.db2.gz FUVDNZQCNSVZDX-DQEYMECFSA-N 1 0 444.531 4.182 50 0 IIAARO Cc1ccc(CN2CC[C@@H]([NH+]3CCN(c4nc5ccccc5s4)CC3)CCC2=O)cc1 ZINC000015003161 556480826 /nfs/dbraw/zinc/48/08/26/556480826.db2.gz ADIFSPPRFDOTON-NRFANRHFSA-N 1 0 434.609 4.308 50 0 IIAARO COc1cc2c(cc1OC)C[N@H+](C[C@@H](O)COC(c1ccccc1)c1ccccc1)CC2 ZINC000013147993 556489356 /nfs/dbraw/zinc/48/93/56/556489356.db2.gz KQJMRZOIRHOQNU-XMMPIXPASA-N 1 0 433.548 4.229 50 0 IIAARO O=C(NCc1cccnc1)c1cc2cc(C3(O)CC[NH+](Cc4ccccc4)CC3)ccc2o1 ZINC000015068238 556494158 /nfs/dbraw/zinc/49/41/58/556494158.db2.gz AOGKKUCVSRVQDW-UHFFFAOYSA-N 1 0 441.531 4.241 50 0 IIAARO COc1ccc(-n2cc(C[NH2+]CCCN3CCOCC3)c(-c3ccccc3Cl)n2)cc1 ZINC000015074001 556498098 /nfs/dbraw/zinc/49/80/98/556498098.db2.gz XIHHUTKJJGOUBH-UHFFFAOYSA-N 1 0 440.975 4.013 50 0 IIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1cnc2ccccc2c1O ZINC000032710204 556502617 /nfs/dbraw/zinc/50/26/17/556502617.db2.gz YQKOVMDBZRYRDX-UHFFFAOYSA-N 1 0 438.531 4.103 50 0 IIAARO CCC[NH2+]CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OCC)cc1)CC[C@H](C)C2 ZINC000004554387 556503198 /nfs/dbraw/zinc/50/31/98/556503198.db2.gz IMBOPHXYSXFLKR-HNNXBMFYSA-N 1 0 429.586 4.462 50 0 IIAARO COc1cc(C(=O)NCCC[NH+]2C[C@@H](C)O[C@H](C)C2)ccc1OCc1ccccc1Cl ZINC000032899232 556524828 /nfs/dbraw/zinc/52/48/28/556524828.db2.gz BWCYRTWFHFKYHP-QZTJIDSGSA-N 1 0 446.975 4.157 50 0 IIAARO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2cccn2-c2cccnc2)CC1 ZINC000013595645 556531658 /nfs/dbraw/zinc/53/16/58/556531658.db2.gz PWCMZCSGGQBVFY-UHFFFAOYSA-N 1 0 433.552 4.487 50 0 IIAARO COc1ccc2c(C)c(CC(=O)NCCC3CC[NH+](Cc4ccccc4)CC3)c(=O)oc2c1 ZINC000013655126 556545916 /nfs/dbraw/zinc/54/59/16/556545916.db2.gz FIGDHFKPJVQFGL-UHFFFAOYSA-N 1 0 448.563 4.071 50 0 IIAARO CN(C[C@@H]1CC[N@H+](Cc2ccccc2)C1)C(=O)c1csc(COc2ccc(F)cc2)n1 ZINC000072303677 556547920 /nfs/dbraw/zinc/54/79/20/556547920.db2.gz WEVFEZHVTPNGLS-IBGZPJMESA-N 1 0 439.556 4.455 50 0 IIAARO COCCC[N@H+](CC(=O)N1CCS[C@@H]1c1ccc(OC)cc1)Cc1cc(C)ccc1C ZINC000033436918 556564357 /nfs/dbraw/zinc/56/43/57/556564357.db2.gz ROSVPAITKQQWEB-RUZDIDTESA-N 1 0 442.625 4.425 50 0 IIAARO COCCC[N@@H+]1CCCN([C@H](C(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)CC1 ZINC000072308505 556565240 /nfs/dbraw/zinc/56/52/40/556565240.db2.gz YROVAUOQIXSKLJ-QHCPKHFHSA-N 1 0 445.991 4.073 50 0 IIAARO C[C@H](C(=O)Nc1cccc(Br)c1)[N@@H+]1CCC[C@H](C(=O)Nc2ccccc2)C1 ZINC000034867719 556584652 /nfs/dbraw/zinc/58/46/52/556584652.db2.gz KELYDPDZFFHFEC-CVEARBPZSA-N 1 0 430.346 4.127 50 0 IIAARO COc1ccc(-c2nc(C[NH+]3CCC(C(=O)NCCC(C)C)CC3)c(C)o2)cc1OC ZINC000005043089 556626801 /nfs/dbraw/zinc/62/68/01/556626801.db2.gz HQWWKIOZDIREEG-UHFFFAOYSA-N 1 0 429.561 4.042 50 0 IIAARO CC[NH+](CC)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1cccc(Cl)c1 ZINC000016750977 556637416 /nfs/dbraw/zinc/63/74/16/556637416.db2.gz WOBFTHRKZNFANM-FQEVSTJZSA-N 1 0 428.891 4.473 50 0 IIAARO C[C@@H]1CC[C@H](O)[C@@H]([C@@H]2CCCCN2Cc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)C1 ZINC000252489388 556690171 /nfs/dbraw/zinc/69/01/71/556690171.db2.gz JPUUZIVPOXBCIV-XXMUNEJQSA-N 1 0 448.654 4.365 50 0 IIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCc4ccccc4Cl)c(C)c32)CC1 ZINC000033048419 556744979 /nfs/dbraw/zinc/74/49/79/556744979.db2.gz NFPBQGMKVYPYTD-UHFFFAOYSA-N 1 0 444.004 4.115 50 0 IIAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)Cc2csc(-c3ccsc3)n2)CC1 ZINC000019358282 556745370 /nfs/dbraw/zinc/74/53/70/556745370.db2.gz JRAMJVJMIZFMTP-UHFFFAOYSA-N 1 0 433.002 4.458 50 0 IIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2cccc(C)c2)c1 ZINC000057238691 556746797 /nfs/dbraw/zinc/74/67/97/556746797.db2.gz LQPVLWIOFLSYJM-UHFFFAOYSA-N 1 0 443.547 4.356 50 0 IIAARO COc1ccc(CCNC(=[NH2+])NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 ZINC000058159553 556763744 /nfs/dbraw/zinc/76/37/44/556763744.db2.gz MHPXXXRTALCFNL-UHFFFAOYSA-N 1 0 425.536 4.405 50 0 IIAARO C[C@@H](Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)NCc1ccccc1 ZINC000058170522 556767963 /nfs/dbraw/zinc/76/79/63/556767963.db2.gz LIBXGNUNXRINNW-JOCHJYFZSA-N 1 0 428.580 4.126 50 0 IIAARO O=C(Cc1noc2ccccc21)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000058175493 556769345 /nfs/dbraw/zinc/76/93/45/556769345.db2.gz UXZKVPWPWTYKJV-UHFFFAOYSA-N 1 0 426.520 4.331 50 0 IIAARO C[C@H]1C[NH+](CC2CCN(C(=O)c3cc(-c4ccco4)nc4ccccc43)CC2)C[C@H](C)O1 ZINC000058342815 556782183 /nfs/dbraw/zinc/78/21/83/556782183.db2.gz YNHGJBWDMJFRPQ-OALUTQOASA-N 1 0 433.552 4.456 50 0 IIAARO Cc1ccc(NC(=O)N2CCN(c3cc(N4CCCCC4)[nH+]c(C)n3)CC2)cc1Cl ZINC000065363902 556835417 /nfs/dbraw/zinc/83/54/17/556835417.db2.gz LHFXTSMMCKDVGY-UHFFFAOYSA-N 1 0 428.968 4.091 50 0 IIAARO O=C(Cc1c[nH]c2ccccc12)NCC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1 ZINC000019741850 556884970 /nfs/dbraw/zinc/88/49/70/556884970.db2.gz YJJOETZGLYCTPC-AREMUKBSSA-N 1 0 425.532 4.463 50 0 IIAARO O=C1CC[C@@H]([NH+]2CCN(C/C=C/c3ccccc3)CC2)CCN1Cc1ccc(F)cc1F ZINC000019744687 556891187 /nfs/dbraw/zinc/89/11/87/556891187.db2.gz NFBSHVHZWGONJH-PTGVWUEVSA-N 1 0 439.550 4.177 50 0 IIAARO COCC[N@@H+]1CC[C@H](CN(C)Cc2cn(-c3ccc(C)cc3)nc2-c2ccc(F)cc2)C1 ZINC000019782223 556913657 /nfs/dbraw/zinc/91/36/57/556913657.db2.gz CATWROIRBRJIHY-OAQYLSRUSA-N 1 0 436.575 4.387 50 0 IIAARO C[C@H](Cn1cncn1)[NH2+]Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 ZINC000097102661 556988284 /nfs/dbraw/zinc/98/82/84/556988284.db2.gz TYUNGWBWCYXHIN-HSZRJFAPSA-N 1 0 448.574 4.493 50 0 IIAARO COc1cc(/C=C/C[N@@H+]2CCC[C@@H](N3CCN(c4cccc(Cl)c4)CC3)C2)ccc1O ZINC000020149578 556990730 /nfs/dbraw/zinc/99/07/30/556990730.db2.gz YJMMIKOUOSGIHT-UUCGHWEQSA-N 1 0 442.003 4.354 50 0 IIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1F)C(c1ccc(F)cc1)=N2 ZINC000045994793 557014855 /nfs/dbraw/zinc/01/48/55/557014855.db2.gz XQKJFEQGCDQHDT-UHFFFAOYSA-N 1 0 446.498 4.099 50 0 IIAARO O=C(Nc1ccc(C[NH+]2CCCC2)cc1)[C@H]1CCCN(C(=O)c2cccc(Cl)c2)C1 ZINC000046043749 557025039 /nfs/dbraw/zinc/02/50/39/557025039.db2.gz IEWFAVWGCKLVAY-FQEVSTJZSA-N 1 0 425.960 4.427 50 0 IIAARO COc1cccc(OC)c1OCCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022920757 557047318 /nfs/dbraw/zinc/04/73/18/557047318.db2.gz FLWNDNXNAFAHLN-UHFFFAOYSA-N 1 0 432.564 4.490 50 0 IIAARO O=C(CC[C@H]1CCC[N@@H+](Cc2cccc(Cl)c2)C1)N1CCN(c2ccccn2)CC1 ZINC000023153490 557069751 /nfs/dbraw/zinc/06/97/51/557069751.db2.gz YZIBXSJUVCBMND-HXUWFJFHSA-N 1 0 426.992 4.076 50 0 IIAARO O[C@@H](COCc1ccccc1)C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000023408323 557090633 /nfs/dbraw/zinc/09/06/33/557090633.db2.gz GIINTQDMUFJGOL-HHHXNRCGSA-N 1 0 431.576 4.212 50 0 IIAARO CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN(C)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000023541280 557097099 /nfs/dbraw/zinc/09/70/99/557097099.db2.gz JHECEXUEOKFMAR-UHFFFAOYSA-N 1 0 447.627 4.348 50 0 IIAARO CCc1nc(C)nc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)c1Cc1cccc(F)c1 ZINC000000697933 557137638 /nfs/dbraw/zinc/13/76/38/557137638.db2.gz JZTYXHVNYCXKTH-UHFFFAOYSA-N 1 0 448.542 4.048 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)NCc1ccc(NC(=O)c2ccco2)cc1)c1ccccc1 ZINC000011552530 557183635 /nfs/dbraw/zinc/18/36/35/557183635.db2.gz MOHPFQFFJSPRCC-JOCHJYFZSA-N 1 0 434.540 4.414 50 0 IIAARO Cc1ccc(Sc2ncccc2C(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)c(C)c1 ZINC000025325293 557204133 /nfs/dbraw/zinc/20/41/33/557204133.db2.gz ASIQKVXLBSBIDB-UHFFFAOYSA-N 1 0 433.581 4.249 50 0 IIAARO COc1cccc([C@H](CNC(=O)c2ccc(OCc3ccccc3)c(OC)c2)[NH+](C)C)c1 ZINC000018016963 557214149 /nfs/dbraw/zinc/21/41/49/557214149.db2.gz JXNQTZGEVKBIDV-QHCPKHFHSA-N 1 0 434.536 4.316 50 0 IIAARO CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000027604960 557267154 /nfs/dbraw/zinc/26/71/54/557267154.db2.gz MTTBXRAOILEPBF-ICSRJNTNSA-N 1 0 434.005 4.109 50 0 IIAARO O[C@H](C[NH2+]C[C@@H](c1c[nH]c2ccccc21)c1ccccc1Cl)COC[C@H]1CCCO1 ZINC000105656821 557509996 /nfs/dbraw/zinc/50/99/96/557509996.db2.gz TYEBVXRWOVYDNV-DBXWQHBBSA-N 1 0 428.960 4.099 50 0 IIAARO C/C(=C\c1ccccc1)C[N@H+]1CCc2nnc([C@@H](CC(C)C)NC(=O)c3ccco3)n2CC1 ZINC000012042137 557525384 /nfs/dbraw/zinc/52/53/84/557525384.db2.gz OXKAHCNZPABTOH-YMQJMOIJSA-N 1 0 447.583 4.350 50 0 IIAARO O=C(NC[C@H](c1ccccc1)[NH+]1CCCCCC1)c1cn(CCCc2ccccc2)nn1 ZINC000012075929 557527005 /nfs/dbraw/zinc/52/70/05/557527005.db2.gz MPPXVCNKQMOGNE-RUZDIDTESA-N 1 0 431.584 4.258 50 0 IIAARO COc1ccc([C@@H]2[C@@H](COC(=O)c3cc(N4CCOC4=O)ccc3F)CCC[N@@H+]2C)cc1 ZINC000107067846 557534542 /nfs/dbraw/zinc/53/45/42/557534542.db2.gz WNDXHJZUXMJBKW-VGOFRKELSA-N 1 0 442.487 4.031 50 0 IIAARO COc1ccccc1N(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(SC)c(Cl)c1 ZINC000225694360 557765156 /nfs/dbraw/zinc/76/51/56/557765156.db2.gz PSGWEGQNHIALGE-UHFFFAOYSA-N 1 0 441.018 4.360 50 0 IIAARO CC(C)(C)OC(=O)N1CCC[C@H]([N@H+](CCOc2ccccc2)Cc2cncnc2)CC1 ZINC000241653391 557846797 /nfs/dbraw/zinc/84/67/97/557846797.db2.gz PUUBTFHNBRNYAT-NRFANRHFSA-N 1 0 426.561 4.147 50 0 IIAARO Cc1sc(Br)c(C(=O)N2CCC(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)c1C ZINC000241784823 557846808 /nfs/dbraw/zinc/84/68/08/557846808.db2.gz RXAYQWSDHYABQT-BETUJISGSA-N 1 0 429.424 4.089 50 0 IIAARO CC[NH+](CC)CCCNC(=O)[C@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 ZINC000003645137 562937328 /nfs/dbraw/zinc/93/73/28/562937328.db2.gz XHZOJBIEUSZVDK-HNNXBMFYSA-N 1 0 440.535 4.491 50 0 IIAARO Cc1cc(N2CCCC2)nc2ccc(NC(=S)NCC[N@@H+]3CCc4ccccc4C3)cc12 ZINC000020183159 563023991 /nfs/dbraw/zinc/02/39/91/563023991.db2.gz SDCVEQJTOIRVNG-UHFFFAOYSA-N 1 0 445.636 4.488 50 0 IIAARO CC(C)c1[nH]nc(Cl)c1-c1ccnc(Nc2ccc(N3CCC([NH+](C)C)CC3)cn2)n1 ZINC000064526521 563154291 /nfs/dbraw/zinc/15/42/91/563154291.db2.gz JKFGTURSEBTJIZ-UHFFFAOYSA-N 1 0 440.983 4.313 50 0 investigational IIAARO Cc1ccccc1C1=NO[C@@H](C[N@@H+](Cc2cccc(F)c2)C[C@@H](O)COC(C)(C)C)C1 ZINC000104982778 568623161 /nfs/dbraw/zinc/62/31/61/568623161.db2.gz MHHSXSQYTKQNJZ-FGZHOGPDSA-N 1 0 428.548 4.305 50 0 IIAARO O[C@@H](COCc1ccccc1)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104983504 568623975 /nfs/dbraw/zinc/62/39/75/568623975.db2.gz FNVKEINNWILHID-CLJLJLNGSA-N 1 0 448.538 4.399 50 0 IIAARO Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000025080151 568635538 /nfs/dbraw/zinc/63/55/38/568635538.db2.gz SQXAXTSENLMRQP-QFIPXVFZSA-N 1 0 447.608 4.447 50 0 IIAARO CC(C)[C@H](NC(=O)c1ccco1)C(=O)NCc1ccccc1-c1ccc(C[NH+](C)C)cc1 ZINC000025521339 568661169 /nfs/dbraw/zinc/66/11/69/568661169.db2.gz QLPCKQWWQKMCTO-DEOSSOPVSA-N 1 0 433.552 4.079 50 0 IIAARO CCOC(=O)c1c(NC(=O)CNCCC[NH+](CC)CC)sc(C)c1-c1ccccc1 ZINC000005870260 568738226 /nfs/dbraw/zinc/73/82/26/568738226.db2.gz VTHURLFLLOPILI-UHFFFAOYSA-N 1 0 431.602 4.160 50 0 IIAARO O=C(OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 ZINC000004126996 568780901 /nfs/dbraw/zinc/78/09/01/568780901.db2.gz QHHDQUUKSRBBNM-WMLDXEAASA-N 1 0 448.445 4.429 50 0 IIAARO Cc1c(C(=O)N2CCC(CC[N@H+]3CCCC[C@@H]3C)CC2)nnn1-c1cccc2cccnc21 ZINC000084061089 568790836 /nfs/dbraw/zinc/79/08/36/568790836.db2.gz GUAFIAPZTSKYGH-IBGZPJMESA-N 1 0 446.599 4.241 50 0 IIAARO O=C(NCC1CC[NH+](Cc2cccc(F)c2)CC1)c1noc2c1CCc1sccc1-2 ZINC000015733310 568815595 /nfs/dbraw/zinc/81/55/95/568815595.db2.gz DQFBSCCJKVJGSE-UHFFFAOYSA-N 1 0 425.529 4.283 50 0 IIAARO COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)Nc4ccc(F)cc4)CC3)n2)cc1 ZINC000015825068 568840494 /nfs/dbraw/zinc/84/04/94/568840494.db2.gz BXOLKJXIXJTHJB-UHFFFAOYSA-N 1 0 436.491 4.030 50 0 IIAARO COc1ccc(NC(=O)[C@@H]2C[C@@H](CC(C)C)[NH2+][C@@]23C(=O)Nc2c3cc(C)cc2Cl)cc1 ZINC000015971592 568861424 /nfs/dbraw/zinc/86/14/24/568861424.db2.gz VRKKVUUNLQWSCP-LNZPYGSCSA-N 1 0 441.959 4.467 50 0 IIAARO O=S(=O)(NC1CC[NH+](Cc2ccccc2)CC1)c1cc(C(F)(F)F)ccc1Cl ZINC000026319724 568876738 /nfs/dbraw/zinc/87/67/38/568876738.db2.gz YIIFWURMHUXTJJ-UHFFFAOYSA-N 1 0 432.895 4.302 50 0 IIAARO Cc1ccc(N(C[C@@H](O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001818874 568915598 /nfs/dbraw/zinc/91/55/98/568915598.db2.gz HRRPQQPEVBDWTH-DEOSSOPVSA-N 1 0 446.657 4.474 50 0 IIAARO COc1ccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H](O)COc2ccccc2C)cc1 ZINC000036102333 568952710 /nfs/dbraw/zinc/95/27/10/568952710.db2.gz NWAQBNQPCPNEPH-QFIPXVFZSA-N 1 0 435.520 4.174 50 0 IIAARO COc1ccc(OC[C@H](O)C[N@H+](Cc2ccc3c(c2)OCO3)Cc2ccccc2C)cc1 ZINC000036104625 568953262 /nfs/dbraw/zinc/95/32/62/568953262.db2.gz FLRQUGAQJIALSU-JOCHJYFZSA-N 1 0 435.520 4.174 50 0 IIAARO Cc1ccc(NC(=O)N2CCC(CC(=O)NCC[C@H](C)[NH+]3CCCCCC3)CC2)cc1 ZINC000064847210 568972279 /nfs/dbraw/zinc/97/22/79/568972279.db2.gz ZHPPKEYREZCVIR-NRFANRHFSA-N 1 0 428.621 4.400 50 0 IIAARO CCCC(=O)OC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N(CC)CC)CC1CC1 ZINC000036246104 568981667 /nfs/dbraw/zinc/98/16/67/568981667.db2.gz SCZMDTWYRCHZMS-OAQYLSRUSA-N 1 0 443.588 4.104 50 0 IIAARO CC(C)CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000169679288 568990877 /nfs/dbraw/zinc/99/08/77/568990877.db2.gz VPVXXTXZQRMNHA-UNMCSNQZSA-N 1 0 437.550 4.473 50 0 IIAARO CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036309075 568995733 /nfs/dbraw/zinc/99/57/33/568995733.db2.gz JDZXGQRHJNQYGL-REWPJTCUSA-N 1 0 442.625 4.126 50 0 IIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@H](O)CC ZINC000036309405 568995926 /nfs/dbraw/zinc/99/59/26/568995926.db2.gz NUBJGLANUMUIIK-IRLDBZIGSA-N 1 0 444.641 4.353 50 0 IIAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@@H]2c2ccccc2Cl)CC1 ZINC000036343829 569079784 /nfs/dbraw/zinc/07/97/84/569079784.db2.gz OQJVNOVWWKSXCW-XMMPIXPASA-N 1 0 439.003 4.272 50 0 IIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H](O)COC ZINC000036346393 569081208 /nfs/dbraw/zinc/08/12/08/569081208.db2.gz JEJJZUYJSCSXKN-OAQYLSRUSA-N 1 0 427.520 4.331 50 0 IIAARO CCn1cc(C[NH+]2CCC(C(=O)NCc3ccc(OC)cc3)CC2)c2cc(OC)ccc21 ZINC000065060001 569095875 /nfs/dbraw/zinc/09/58/75/569095875.db2.gz RXFIPYPGUUGFGY-UHFFFAOYSA-N 1 0 435.568 4.207 50 0 IIAARO COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)NC4CC[NH+](C(C)C)CC4)c32)cc1 ZINC000036619506 569124893 /nfs/dbraw/zinc/12/48/93/569124893.db2.gz QMAAZEWKJZBFDU-UHFFFAOYSA-N 1 0 434.540 4.378 50 0 IIAARO COc1c2c(cc3c1[C@@H](Cc1ccc(NC(=O)c4ccccc4)cc1)[N@H+](C)CC3)OCO2 ZINC000524730852 569126199 /nfs/dbraw/zinc/12/61/99/569126199.db2.gz ZLTHZTVAVHVGED-OAQYLSRUSA-N 1 0 430.504 4.448 50 0 biogenic IIAARO COc1ccc(C(=O)N2CCC[C@]3(C2)Nc2cccnc2[NH+]=C3NCc2ccccc2)cc1 ZINC000065265677 569127120 /nfs/dbraw/zinc/12/71/20/569127120.db2.gz BMTCULZSUQTIAB-AREMUKBSSA-N 1 0 441.535 4.011 50 0 biogenic IIAARO CC[N@H+](CCCNC(=O)c1cn2ccnc(-c3ccc(C)cc3)c2n1)Cc1ccccc1 ZINC000065274583 569128474 /nfs/dbraw/zinc/12/84/74/569128474.db2.gz GNCIUTFUHMUCRE-UHFFFAOYSA-N 1 0 427.552 4.347 50 0 IIAARO C[C@H]1C[NH+](Cc2ccccc2)C[C@H](C)C1N(C)C(=O)c1cnc2c(F)cc(F)cc2c1O ZINC000170600722 569142935 /nfs/dbraw/zinc/14/29/35/569142935.db2.gz DQAUQTUIKBZMFW-HOTGVXAUSA-N 1 0 439.506 4.447 50 0 IIAARO Cc1cc(N2CCCC2)nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)[nH+]1 ZINC000017012372 569170709 /nfs/dbraw/zinc/17/07/09/569170709.db2.gz YRVILSGZYMIVHL-UHFFFAOYSA-N 1 0 427.552 4.015 50 0 IIAARO C[C@@H]1CCC[C@H]([N@H+](Cc2ccc3c(c2)OCO3)Cc2cc(=O)n3ccsc3n2)[C@H]1C ZINC000252453069 569184137 /nfs/dbraw/zinc/18/41/37/569184137.db2.gz ZOWQVRUMGDZNHN-GJYPPUQNSA-N 1 0 425.554 4.312 50 0 IIAARO Cc1cccc(CN(C(=O)c2cccs2)c2ccc(CC(=O)NCC[NH+](C)C)cc2)c1 ZINC000037557180 569200667 /nfs/dbraw/zinc/20/06/67/569200667.db2.gz WZMGZDZXMNLURD-UHFFFAOYSA-N 1 0 435.593 4.124 50 0 IIAARO Cc1ccc(NC(=O)N2CCC3(CC2)C[C@H]([NH+]2CCN(CC(C)C)CC2)CCO3)cc1C ZINC000581819783 569211649 /nfs/dbraw/zinc/21/16/49/569211649.db2.gz KSZLSZGSGGDULQ-XMMPIXPASA-N 1 0 442.648 4.123 50 0 IIAARO Cc1nn(C(C)(C)C)c2nc(C)c(CCC(=O)NC[C@H]3CC[N@@H+](CC(C)C)C3)c(C)c12 ZINC000013366423 569289963 /nfs/dbraw/zinc/28/99/63/569289963.db2.gz RNYCNMKCBHEQOO-HXUWFJFHSA-N 1 0 427.637 4.138 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)COc1ccc(C(=O)c2ccccc2)cc1)c1ccccc1 ZINC000013096713 569309555 /nfs/dbraw/zinc/30/95/55/569309555.db2.gz NRSYTLAQKFSPNA-RUZDIDTESA-N 1 0 430.548 4.496 50 0 IIAARO CCCCn1c(CN(C)C[C@@H]2CC[N@@H+](C(C)C)C2)cnc1S(=O)(=O)CCCC(C)C ZINC000019336749 569318599 /nfs/dbraw/zinc/31/85/99/569318599.db2.gz AOULSADADSVCAY-NRFANRHFSA-N 1 0 440.698 4.055 50 0 IIAARO COc1ccc(CCC(=O)NCC2CC[NH+](CCC(C)C)CC2)cc1Br ZINC000079025053 569322797 /nfs/dbraw/zinc/32/27/97/569322797.db2.gz IRUPZWNIXMEIRI-UHFFFAOYSA-N 1 0 425.411 4.265 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2cc3ccccc3cc2NC(=O)C(C)C)[NH+](C)C)cc1 ZINC000079095441 569325284 /nfs/dbraw/zinc/32/52/84/569325284.db2.gz HSZBSZFFUIHVLV-DEOSSOPVSA-N 1 0 433.552 4.476 50 0 IIAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)N[C@@H]3CCC[C@@H](C)[C@H]3C)cc12 ZINC000020153714 569353514 /nfs/dbraw/zinc/35/35/14/569353514.db2.gz WUHRWVTZXWAERM-HGHGUNKESA-N 1 0 425.646 4.406 50 0 IIAARO CCOC(CNC(=O)C1CC[NH+](Cc2nc(-c3cccc(Cl)c3)oc2C)CC1)OCC ZINC000020240791 569357809 /nfs/dbraw/zinc/35/78/09/569357809.db2.gz RAEXMCKMVLYRDS-UHFFFAOYSA-N 1 0 449.979 4.031 50 0 IIAARO COc1ccc(/C=C/C(=O)NCCCN2CCC([N@H+](C)[C@@H]3CCCC[C@@H]3C)CC2)cc1 ZINC000020241364 569357954 /nfs/dbraw/zinc/35/79/54/569357954.db2.gz YDSMCGCCFXJMPY-WVPZFPCVSA-N 1 0 427.633 4.190 50 0 IIAARO CC[N@H+](CCC1CCN(C(=O)Nc2cccn(Cc3ccccc3)c2=O)CC1)CC1CC1 ZINC000095458249 569369252 /nfs/dbraw/zinc/36/92/52/569369252.db2.gz CIJPRUFSFXEDQF-UHFFFAOYSA-N 1 0 436.600 4.263 50 0 IIAARO CC(C)([C@H](NC(=O)c1ccc(N2CCOC2=O)cc1)c1ccc(F)c(F)c1)[NH+]1CCCC1 ZINC000096011853 569379889 /nfs/dbraw/zinc/37/98/89/569379889.db2.gz RPPJZTQBIPACKW-OAQYLSRUSA-N 1 0 443.494 4.267 50 0 IIAARO COc1ccc(OC)c([C@@H](CCN2CC[NH+](C)CC2)Oc2cccc(C(F)(F)F)c2)c1 ZINC000096281686 569390051 /nfs/dbraw/zinc/39/00/51/569390051.db2.gz GZOYZXLNVKLCJB-JOCHJYFZSA-N 1 0 438.490 4.480 50 0 IIAARO C[C@@H](Oc1ccccc1)C(=O)NCc1ccccc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000097064079 569403000 /nfs/dbraw/zinc/40/30/00/569403000.db2.gz JJKQSJZZFXVMKC-JOCHJYFZSA-N 1 0 429.564 4.093 50 0 IIAARO CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000002890305 569424520 /nfs/dbraw/zinc/42/45/20/569424520.db2.gz SESKXXDFLWWVSS-OAQYLSRUSA-N 1 0 440.927 4.342 50 0 IIAARO COc1ccc(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2c3cc(Cl)cc2C)cc1 ZINC000057122087 569429772 /nfs/dbraw/zinc/42/97/72/569429772.db2.gz BQNQFQIVEBKWHK-IQOKHDRSSA-N 1 0 441.959 4.467 50 0 IIAARO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(F)cc1 ZINC000057312062 569430822 /nfs/dbraw/zinc/43/08/22/569430822.db2.gz ROTVYRISTWUKTK-UHFFFAOYSA-N 1 0 448.567 4.275 50 0 IIAARO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccccc1 ZINC000057314312 569430831 /nfs/dbraw/zinc/43/08/31/569430831.db2.gz IPXBIUIFVLZZQT-UHFFFAOYSA-N 1 0 430.577 4.136 50 0 IIAARO Cc1nnc(Sc2cc(C(=O)NCCC[N@H+]3CCC[C@@H](C)C3)c3ccccc3n2)s1 ZINC000003027407 569436358 /nfs/dbraw/zinc/43/63/58/569436358.db2.gz AESMJEJIUUHVAK-OAHLLOKOSA-N 1 0 441.626 4.398 50 0 IIAARO COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)NCC[NH+](C(C)C)C(C)C)c1 ZINC000029931060 569439591 /nfs/dbraw/zinc/43/95/91/569439591.db2.gz GPMQVBBQKMQEGN-UHFFFAOYSA-N 1 0 434.584 4.456 50 0 IIAARO O=C(Cc1c(F)cccc1Cl)N1CCC([NH+]2CCC(Oc3nccs3)CC2)CC1 ZINC000217593072 569449687 /nfs/dbraw/zinc/44/96/87/569449687.db2.gz HMIDUOVJLSSSCO-UHFFFAOYSA-N 1 0 437.968 4.013 50 0 IIAARO CN(Cn1nc(-c2ccccc2F)n(Cc2ccccc2)c1=S)C1CC[NH+](C)CC1 ZINC000003504153 569452849 /nfs/dbraw/zinc/45/28/49/569452849.db2.gz GBHXATCSNAARMM-UHFFFAOYSA-N 1 0 425.577 4.252 50 0 IIAARO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3sc4ccccc4c3Cl)cc2)CC1 ZINC000004122560 569460044 /nfs/dbraw/zinc/46/00/44/569460044.db2.gz XUWWNSPLLIASNB-UHFFFAOYSA-N 1 0 445.013 4.433 50 0 IIAARO O=C(CSc1ncnc2sccc21)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000008774361 569475338 /nfs/dbraw/zinc/47/53/38/569475338.db2.gz FLKCHPYQPMXKQX-UHFFFAOYSA-N 1 0 433.002 4.218 50 0 IIAARO COc1cc(NC(=O)C[NH2+]C2(c3ccc(Br)cc3)CCCC2)cc(OC)c1 ZINC000040149524 569492608 /nfs/dbraw/zinc/49/26/08/569492608.db2.gz YAIICDWIIZAKJZ-UHFFFAOYSA-N 1 0 433.346 4.464 50 0 IIAARO O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCC([N@@H+]2CCc3ccccc3C2)CC1 ZINC000040149731 569492685 /nfs/dbraw/zinc/49/26/85/569492685.db2.gz GZBBEOOETGEWBQ-UHFFFAOYSA-N 1 0 425.381 4.205 50 0 IIAARO COc1ccccc1[C@H](CNC(=O)Cc1ccc(Br)cc1)[NH+]1CCCCC1 ZINC000040156821 569494173 /nfs/dbraw/zinc/49/41/73/569494173.db2.gz ADBUOGOKNAEHKF-FQEVSTJZSA-N 1 0 431.374 4.344 50 0 IIAARO O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000040158619 569494579 /nfs/dbraw/zinc/49/45/79/569494579.db2.gz WNCVFKLYXVHELF-IBGZPJMESA-N 1 0 446.517 4.098 50 0 IIAARO C[C@@H](C(=O)NCCC[N@@H+]1CCCC[C@H]1C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000245238071 569500507 /nfs/dbraw/zinc/50/05/07/569500507.db2.gz PMMZAHXHLUYXPI-WOJBJXKFSA-N 1 0 438.616 4.037 50 0 IIAARO COc1c(C)cc([C@@H]2CCc3nc(C(=O)NCCC[N@@H+]4CCCC[C@H]4C)cn3C2)cc1C ZINC000245330131 569504040 /nfs/dbraw/zinc/50/40/40/569504040.db2.gz XKKFNCNJUALHDT-NHCUHLMSSA-N 1 0 438.616 4.233 50 0 IIAARO O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000009255477 569516606 /nfs/dbraw/zinc/51/66/06/569516606.db2.gz ZLORHBRBHXGMNX-OAQYLSRUSA-N 1 0 444.560 4.014 50 0 IIAARO COc1cccc2c1OC1(CC[NH+](C)CC1)N1N=C(c3ccccc3OC(F)F)C[C@H]21 ZINC000009310976 569521771 /nfs/dbraw/zinc/52/17/71/569521771.db2.gz BSAGVDZCOCECHE-GOSISDBHSA-N 1 0 429.467 4.262 50 0 IIAARO CCCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009328260 569522779 /nfs/dbraw/zinc/52/27/79/569522779.db2.gz YCOQGTRYVXFBKM-HSZRJFAPSA-N 1 0 434.536 4.305 50 0 IIAARO Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCN1CCC[N@H+](Cc2ccc(C)cc2)CC1 ZINC000069982295 569526923 /nfs/dbraw/zinc/52/69/23/569526923.db2.gz CELNOLFGIDRSBB-UHFFFAOYSA-N 1 0 445.611 4.334 50 0 IIAARO COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000009385718 569528456 /nfs/dbraw/zinc/52/84/56/569528456.db2.gz UJWQIJGXKQTTFE-UHFFFAOYSA-N 1 0 443.547 4.473 50 0 IIAARO COc1cccc(-n2cc(C(=O)N3CCC([NH+]4CCCCC4)CC3)c3ccccc3c2=O)c1 ZINC000009438871 569535028 /nfs/dbraw/zinc/53/50/28/569535028.db2.gz KKTKRNCKRRIYGO-UHFFFAOYSA-N 1 0 445.563 4.090 50 0 IIAARO CC[NH+]1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccc(OC)cc3OC)=NN12 ZINC000009462213 569537234 /nfs/dbraw/zinc/53/72/34/569537234.db2.gz IQWYHBFTWHYGOR-NRFANRHFSA-N 1 0 437.540 4.068 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)[NH+]2CCCC2)cc1 ZINC000009714067 569562724 /nfs/dbraw/zinc/56/27/24/569562724.db2.gz CEYALUSOMUAKNM-QHCPKHFHSA-N 1 0 447.535 4.416 50 0 IIAARO C[NH+](C)Cc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1 ZINC000009917523 569573501 /nfs/dbraw/zinc/57/35/01/569573501.db2.gz IRZSYDZNRKZHCE-WUKNDPDISA-N 1 0 449.576 4.091 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccccc3SC[C@@H]3CCCO3)cc2)CC1 ZINC000008156263 132280995 /nfs/dbraw/zinc/28/09/95/132280995.db2.gz KBCJVKWFHAIYHN-NRFANRHFSA-N 1 0 425.598 4.352 50 0 IIAARO Cc1noc2ncnc(N3CCC[C@H](C(=O)Nc4ccc(C[NH+]5CCC(C)CC5)cc4)C3)c12 ZINC000009267801 132312098 /nfs/dbraw/zinc/31/20/98/132312098.db2.gz VYBQYLTVNOSHLD-FQEVSTJZSA-N 1 0 448.571 4.013 50 0 IIAARO O=C1c2cccc3cccc(c32)C(=O)N1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000009489607 132319221 /nfs/dbraw/zinc/31/92/21/132319221.db2.gz WBWONSAKKRAKSN-UHFFFAOYSA-N 1 0 433.939 4.302 50 0 IIAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)COc2ccc(Cl)cc2)CC1 ZINC000009561226 132321494 /nfs/dbraw/zinc/32/14/94/132321494.db2.gz XRIFQVUSYSYDTL-UHFFFAOYSA-N 1 0 436.383 4.009 50 0 IIAARO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)CC1 ZINC000009672424 132325187 /nfs/dbraw/zinc/32/51/87/132325187.db2.gz CHMMATGIWXPDFI-UHFFFAOYSA-N 1 0 447.835 4.359 50 0 IIAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)c1ccc(NC(=O)c2cccs2)cc1 ZINC000011722595 132339420 /nfs/dbraw/zinc/33/94/20/132339420.db2.gz FDYAACSASFHYMD-UHFFFAOYSA-N 1 0 434.565 4.313 50 0 IIAARO O=C(NCc1ccccc1F)c1ccc(N2CCC([NH2+]CCCc3cccnc3)CC2)cc1 ZINC000011782733 132339553 /nfs/dbraw/zinc/33/95/53/132339553.db2.gz DEPLRUTXTCQELN-UHFFFAOYSA-N 1 0 446.570 4.342 50 0 IIAARO CC(=O)c1ccc(C(=O)N(CC[NH+](C)C)C[C@H]2CCCN(Cc3ccccc3F)C2)s1 ZINC000012479967 518303924 /nfs/dbraw/zinc/30/39/24/518303924.db2.gz SMWDYOCSEMHILG-IBGZPJMESA-N 1 0 445.604 4.006 50 0 IIAARO CC(C)CC(=O)Nc1ccnn1C1CC[NH+](Cc2ccc(Oc3ncccn3)cc2)CC1 ZINC000012704304 519609317 /nfs/dbraw/zinc/60/93/17/519609317.db2.gz DIBDNADHFGBSJE-UHFFFAOYSA-N 1 0 434.544 4.287 50 0 IIAARO CC(C)[NH+]1CCN(c2nc3nn(-c4ccccc4)c(N)c3c(-c3ccccc3Cl)n2)CC1 ZINC000035929689 519684158 /nfs/dbraw/zinc/68/41/58/519684158.db2.gz PJFVUKZLEOZXHA-UHFFFAOYSA-N 1 0 447.974 4.249 50 0 IIAARO CC(=O)Nc1ccc(-c2cc(C(=O)NCC[N@H+]3CCCC[C@H]3C)c3ccccc3n2)cc1 ZINC000021662893 519707820 /nfs/dbraw/zinc/70/78/20/519707820.db2.gz ZNMQVBXYWUCQRB-GOSISDBHSA-N 1 0 430.552 4.464 50 0 IIAARO CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000012786276 519798327 /nfs/dbraw/zinc/79/83/27/519798327.db2.gz DQLUOFHMEKBGAP-FGZHOGPDSA-N 1 0 427.976 4.048 50 0 IIAARO CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NC[C@H](c1cccs1)[NH+]1CCC(C)CC1 ZINC000012820851 519818843 /nfs/dbraw/zinc/81/88/43/519818843.db2.gz ZOKNLQYDMSFACC-QPPBQGQZSA-N 1 0 441.641 4.021 50 0 IIAARO CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000012786289 519820070 /nfs/dbraw/zinc/82/00/70/519820070.db2.gz DQLUOFHMEKBGAP-VXKWHMMOSA-N 1 0 427.976 4.048 50 0 IIAARO CC(C)[C@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)c1cccs1 ZINC000021315719 519820679 /nfs/dbraw/zinc/82/06/79/519820679.db2.gz ZLPLVMBMLKIENN-APWZRJJASA-N 1 0 425.476 4.341 50 0 IIAARO CC1(C)CC(Nc2nc(CN3CCOCC3)nc3sc4c(c32)CCCC4)CC(C)(C)[NH2+]1 ZINC000012885339 520287406 /nfs/dbraw/zinc/28/74/06/520287406.db2.gz LOJKFCAYPVDLSY-UHFFFAOYSA-N 1 0 443.661 4.123 50 0 IIAARO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2cc(OC)ccc2OC)CC1 ZINC000012725614 520458554 /nfs/dbraw/zinc/45/85/54/520458554.db2.gz MLUXVLCNFWSIJG-UHFFFAOYSA-N 1 0 427.541 4.318 50 0 IIAARO CCOC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 ZINC000012140157 520575974 /nfs/dbraw/zinc/57/59/74/520575974.db2.gz OQFBPFAKZYIRQI-AHRSHGDUSA-N 1 0 441.612 4.169 50 0 IIAARO CC[NH+](CC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1 ZINC000020508556 520681476 /nfs/dbraw/zinc/68/14/76/520681476.db2.gz WPGHDVMCQYUGKH-GOTSBHOMSA-N 1 0 439.625 4.429 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)Nc1cc(OC)c(OC)cc1Br)CC(C)C ZINC000065460557 520834367 /nfs/dbraw/zinc/83/43/67/520834367.db2.gz OJDKAGIXXKAVJS-CQSZACIVSA-N 1 0 430.387 4.344 50 0 IIAARO CC[NH+](CC)[C@@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C(C)C)C1 ZINC000012454821 520844055 /nfs/dbraw/zinc/84/40/55/520844055.db2.gz REVUDNLOADPHIZ-QGZVFWFLSA-N 1 0 438.601 4.071 50 0 IIAARO CCN(CC1CC[NH+](C2CCN(C)CC2)CC1)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3 ZINC000012430308 520977762 /nfs/dbraw/zinc/97/77/62/520977762.db2.gz NDGHLKIJPFAWJL-UHFFFAOYSA-N 1 0 436.644 4.315 50 0 IIAARO CCOC(=O)[C@@H]1CCC[N@H+](Cc2cn(-c3ccccc3F)nc2-c2ccc(OC)cc2)C1 ZINC000012298416 521118381 /nfs/dbraw/zinc/11/83/81/521118381.db2.gz RMTPPSFFYKIMGC-LJQANCHMSA-N 1 0 437.515 4.462 50 0 IIAARO CCOC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)c1 ZINC000016687794 521486169 /nfs/dbraw/zinc/48/61/69/521486169.db2.gz QGJXDFKWLBLWFI-UHFFFAOYSA-N 1 0 443.547 4.438 50 0 IIAARO CCC(CC)C[NH+]1CCC2(CC1)C(=O)N(Cc1ccc(OC)cc1)C(=O)N2CC(C)C ZINC000014530830 521523367 /nfs/dbraw/zinc/52/33/67/521523367.db2.gz DQXHIYWYPJGRMT-UHFFFAOYSA-N 1 0 429.605 4.386 50 0 IIAARO CCOC(=O)c1nc2ccccc2c(NCCC[NH+]2CCN(c3cc(C)ccc3C)CC2)n1 ZINC000021053262 521598559 /nfs/dbraw/zinc/59/85/59/521598559.db2.gz QMFQZSVQTYQLTK-UHFFFAOYSA-N 1 0 447.583 4.048 50 0 IIAARO CCOC(=O)c1nc2onc(C)c2c(NCC2CC[NH+](Cc3cc(C)ccc3C)CC2)n1 ZINC000021646296 521600289 /nfs/dbraw/zinc/60/02/89/521600289.db2.gz OELVPBRHUINIOB-UHFFFAOYSA-N 1 0 437.544 4.044 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)CN[C@H](c3cccs3)c3ccccc3)cc2)CC1 ZINC000012642268 521698479 /nfs/dbraw/zinc/69/84/79/521698479.db2.gz YLFBCUHOPWJTDE-VWLOTQADSA-N 1 0 434.609 4.208 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)CSc3nccn3-c3ccc(C)cc3C)cc2)CC1 ZINC000012525459 521698721 /nfs/dbraw/zinc/69/87/21/521698721.db2.gz DQGRYVOLHPIAKB-UHFFFAOYSA-N 1 0 449.624 4.362 50 0 IIAARO COc1cc(CN(C)Cc2csc(C)n2)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000012596099 522353748 /nfs/dbraw/zinc/35/37/48/522353748.db2.gz KNJIHIYMPCGTRK-QFIPXVFZSA-N 1 0 447.645 4.096 50 0 IIAARO COc1cc(NC(=O)CN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1 ZINC000020766640 522659176 /nfs/dbraw/zinc/65/91/76/522659176.db2.gz WXYQLBSYNWBYJZ-UHFFFAOYSA-N 1 0 443.547 4.030 50 0 IIAARO C[N@H+](CCCNC(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1)Cc1ccccc1 ZINC000021538876 522757200 /nfs/dbraw/zinc/75/72/00/522757200.db2.gz SFNAFCGYEADIFI-UHFFFAOYSA-N 1 0 449.624 4.060 50 0 IIAARO COC(=O)Cn1cc(C[NH2+][C@@H](C)c2cnn(-c3ccc(OC)cc3)c2C)c2ccccc21 ZINC000012320118 523399212 /nfs/dbraw/zinc/39/92/12/523399212.db2.gz JDFPWVHGABWCNC-KRWDZBQOSA-N 1 0 432.524 4.168 50 0 IIAARO COc1ccc(C[NH+]2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)cc1C ZINC000012712086 524025866 /nfs/dbraw/zinc/02/58/66/524025866.db2.gz OZWCOIALNOIWAE-VWLOTQADSA-N 1 0 448.567 4.363 50 0 IIAARO CCc1ccc([C@H](CNC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)[NH+](C)C)cc1 ZINC000012778054 524048899 /nfs/dbraw/zinc/04/88/99/524048899.db2.gz DHQBEAIENRRPST-VXKWHMMOSA-N 1 0 429.992 4.076 50 0 IIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)CSc1ncnc2c1sc1cccc(F)c12 ZINC000021153422 524100054 /nfs/dbraw/zinc/10/00/54/524100054.db2.gz XLHOUZNNIGKFCX-CQSZACIVSA-N 1 0 432.590 4.456 50 0 IIAARO C[C@@H]1CCC[N@H+](CCCNC(=O)CC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)C1 ZINC000035399177 524223877 /nfs/dbraw/zinc/22/38/77/524223877.db2.gz QBYQZICXVWKAIH-GOSISDBHSA-N 1 0 435.012 4.212 50 0 IIAARO Cc1cc(C)c(C[N@H+]2CCc3nnc([C@@H](CC(C)C)NC(=O)c4ccco4)n3CC2)cc1C ZINC000020453654 524264179 /nfs/dbraw/zinc/26/41/79/524264179.db2.gz CVDBIRJRVMBSAK-JOCHJYFZSA-N 1 0 449.599 4.372 50 0 IIAARO COc1ccccc1-n1cc(C[NH+]2CCC3(C[C@H]3C(=O)NCCC3=CCCCC3)CC2)cn1 ZINC000012037036 524304204 /nfs/dbraw/zinc/30/42/04/524304204.db2.gz WXJODHRWVZZCEQ-QHCPKHFHSA-N 1 0 448.611 4.490 50 0 IIAARO Cc1ccccc1-c1ccc(C[N@@H+]2CCC[C@@H](n3cc(C(=O)N4CCCC4)nn3)C2)cc1 ZINC000012212436 525004263 /nfs/dbraw/zinc/00/42/63/525004263.db2.gz SDSAAMPKFKMNHO-HSZRJFAPSA-N 1 0 429.568 4.327 50 0 IIAARO Cc1ccccc1C[NH+]1CCC(CN(C[C@H]2CCCO2)C(=O)c2cc(C3CC3)n[nH]2)CC1 ZINC000012316951 525134084 /nfs/dbraw/zinc/13/40/84/525134084.db2.gz WQLUOWCMSPCZHG-HSZRJFAPSA-N 1 0 436.600 4.129 50 0 IIAARO COc1ccc([C@@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)[NH+]2CCCCC2)cc1OC ZINC000021098366 525211426 /nfs/dbraw/zinc/21/14/26/525211426.db2.gz MQZBGDMDRWHZJC-DEOSSOPVSA-N 1 0 438.524 4.096 50 0 IIAARO Cc1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc3c2cnn3C)cc1C ZINC000020560375 525326427 /nfs/dbraw/zinc/32/64/27/525326427.db2.gz KJKXNDKLSWAYAV-UHFFFAOYSA-N 1 0 427.556 4.046 50 0 IIAARO Cc1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc3c2cnn3C)cc1Cl ZINC000020560386 525326569 /nfs/dbraw/zinc/32/65/69/525326569.db2.gz JRGALFOZMBBNAC-UHFFFAOYSA-N 1 0 447.974 4.391 50 0 IIAARO COc1ccc([C@H](CNC(=O)C2=C(c3ccccc3)SCCO2)[NH+]2CCCCC2)cc1 ZINC000020729788 525354733 /nfs/dbraw/zinc/35/47/33/525354733.db2.gz CXPCRDVOBHOJHZ-QFIPXVFZSA-N 1 0 438.593 4.471 50 0 IIAARO COc1cccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCCC[C@@H]2CCNC(C)=O)c1 ZINC000012718257 525728626 /nfs/dbraw/zinc/72/86/26/525728626.db2.gz ARDKMSQFALDPKT-HSZRJFAPSA-N 1 0 432.568 4.429 50 0 IIAARO Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@H]4CCC[N@@H+](C)C4)c3n2)cc1 ZINC000021789070 525732656 /nfs/dbraw/zinc/73/26/56/525732656.db2.gz SUHBZIOYQLUOCU-HNNXBMFYSA-N 1 0 432.446 4.222 50 0 IIAARO Cc1ccc([C@H](CNC(=O)CCNc2ncc(C(F)(F)F)cc2Cl)[NH+](C)C)cc1 ZINC000079308839 525955066 /nfs/dbraw/zinc/95/50/66/525955066.db2.gz HUNKJDFLNOULCC-KRWDZBQOSA-N 1 0 428.886 4.283 50 0 IIAARO COc1cccc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1OCc1ccccc1 ZINC000022107785 526015703 /nfs/dbraw/zinc/01/57/03/526015703.db2.gz KPFZXJZOSUPNTA-UHFFFAOYSA-N 1 0 447.564 4.132 50 0 IIAARO C[C@@H](c1ccc(-n2cncn2)cc1)[N@H+](C)C[C@H](O)COc1ccc(-c2ccccc2)cc1 ZINC000036033826 526035748 /nfs/dbraw/zinc/03/57/48/526035748.db2.gz CYLQRASCHMCPPP-CPJSRVTESA-N 1 0 428.536 4.367 50 0 IIAARO C[C@H](C(=O)NCCC[N@@H+]1CCCC[C@H]1C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000035454060 526045627 /nfs/dbraw/zinc/04/56/27/526045627.db2.gz PMMZAHXHLUYXPI-UXHICEINSA-N 1 0 438.616 4.037 50 0 IIAARO Cc1ccc(C(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](Cc3ccccc3F)CC2)cn1 ZINC000012194369 526073708 /nfs/dbraw/zinc/07/37/08/526073708.db2.gz SCSVEQJTUDGOFE-QHCPKHFHSA-N 1 0 425.548 4.063 50 0 IIAARO Cc1nn(CN2CC[NH+](Cc3cccc4cccnc43)CC2)c(=S)n1Cc1ccccc1 ZINC000023254015 526282777 /nfs/dbraw/zinc/28/27/77/526282777.db2.gz IZEIDJYWPMTLQN-UHFFFAOYSA-N 1 0 444.608 4.094 50 0 IIAARO O=C(CCC1CC[NH+]([C@@H]2CCc3ccccc3C2)CC1)N1CCN(c2ccccc2)CC1 ZINC000012318433 526408047 /nfs/dbraw/zinc/40/80/47/526408047.db2.gz OSVWCHMPXJEPPB-HHHXNRCGSA-N 1 0 431.624 4.385 50 0 IIAARO O=C(NCCc1ccccn1)[C@H]1CC12CC[NH+](Cc1cnc(-c3ccccc3)s1)CC2 ZINC000012572640 526433930 /nfs/dbraw/zinc/43/39/30/526433930.db2.gz DVCMRIMVMQZLAJ-JOCHJYFZSA-N 1 0 432.593 4.166 50 0 IIAARO O=C(c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1)N(CC1CC1)C[C@H]1CCCO1 ZINC000012449257 526707460 /nfs/dbraw/zinc/70/74/60/526707460.db2.gz WQUCKELVKBYSBF-AREMUKBSSA-N 1 0 449.595 4.156 50 0 IIAARO O=C(NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)c1ccc2c(c1)OCC(=O)N2 ZINC000012822021 526740609 /nfs/dbraw/zinc/74/06/09/526740609.db2.gz XESJZULRKBXNBH-UHFFFAOYSA-N 1 0 441.531 4.210 50 0 IIAARO Cc1sc2ncn(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)c2c1C ZINC000022038486 526899321 /nfs/dbraw/zinc/89/93/21/526899321.db2.gz KLLBFCFWWASEJO-UHFFFAOYSA-N 1 0 444.604 4.440 50 0 IIAARO O=C(Nc1ccc(N2CCC([NH2+]C[C@H]3COc4ccccc4O3)CC2)cc1)C1CCCC1 ZINC000012243544 527220894 /nfs/dbraw/zinc/22/08/94/527220894.db2.gz KOPGJKKUALUWEJ-QHCPKHFHSA-N 1 0 435.568 4.214 50 0 IIAARO O=C(Nc1ccc(N2CCC([NH2+]C[C@@H]3COc4ccccc4O3)CC2)cc1)C1CCCC1 ZINC000012243543 527221680 /nfs/dbraw/zinc/22/16/80/527221680.db2.gz KOPGJKKUALUWEJ-HSZRJFAPSA-N 1 0 435.568 4.214 50 0 IIAARO O=C(Cc1cccc(F)c1)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012297191 527261979 /nfs/dbraw/zinc/26/19/79/527261979.db2.gz YMCSNAOFVUIEBU-XMMPIXPASA-N 1 0 442.550 4.427 50 0 IIAARO O=C(Cc1ccccc1)N(C[C@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012706122 527276707 /nfs/dbraw/zinc/27/67/07/527276707.db2.gz DPGWGYWARLNAFB-HHHXNRCGSA-N 1 0 432.608 4.116 50 0 IIAARO O=C(Cc1cn(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c2ccccc12)N1CCCC1 ZINC000020623350 527319475 /nfs/dbraw/zinc/31/94/75/527319475.db2.gz DHFSAWQFWSJTTE-UHFFFAOYSA-N 1 0 436.987 4.239 50 0 IIAARO Cc1nn(C)c2nc(C)c(CCC(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)c(C)c12 ZINC000022357080 527683600 /nfs/dbraw/zinc/68/36/00/527683600.db2.gz MULKOSQWLBSDRY-UHFFFAOYSA-N 1 0 433.600 4.128 50 0 IIAARO COc1ccc([C@H]2CC(c3nc4ccccc4[nH]3)=NN2C(=O)CC[NH+]2CCCCC2)cc1 ZINC000001053085 555613919 /nfs/dbraw/zinc/61/39/19/555613919.db2.gz KFMNFPPUAMVWSU-HSZRJFAPSA-N 1 0 431.540 4.125 50 0 IIAARO C[C@]1(C[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21 ZINC000002016009 555727563 /nfs/dbraw/zinc/72/75/63/555727563.db2.gz HTGCJAAPDHZCHL-AREMUKBSSA-N 1 0 428.536 4.203 50 0 in-man IIAARO O=C(c1cccc(C[NH+]2CCC3(CC2)OCCO3)c1)c1ccc(Br)cc1F ZINC000002515247 555785223 /nfs/dbraw/zinc/78/52/23/555785223.db2.gz RHCHXOUDQIMVSM-UHFFFAOYSA-N 1 0 434.305 4.158 50 0 IIAARO COCCN(C[C@@H]1C[N@H+](Cc2ccc(C)cc2)C[C@H]1c1ccc(F)cc1)C(=O)C(C)C ZINC000034754902 555899815 /nfs/dbraw/zinc/89/98/15/555899815.db2.gz JYPNQLAITXMONF-ZCYQVOJMSA-N 1 0 426.576 4.481 50 0 IIAARO CCC(=O)N(CCC(C)C)Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1 ZINC000034832148 555912889 /nfs/dbraw/zinc/91/28/89/555912889.db2.gz KYAFBLUFZNTRKD-UHFFFAOYSA-N 1 0 425.621 4.107 50 0 IIAARO COc1ccc2nc(N3CCC(C(=O)NCCC[NH+]4[C@@H](C)CCC[C@@H]4C)CC3)sc2c1 ZINC000004757448 556009822 /nfs/dbraw/zinc/00/98/22/556009822.db2.gz XZBQOQHWEYYNJA-ROUUACIJSA-N 1 0 444.645 4.291 50 0 IIAARO O=C(COc1ccc(Br)cc1Cl)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000010450866 556335272 /nfs/dbraw/zinc/33/52/72/556335272.db2.gz LJCGFYKBMOIJGQ-UHFFFAOYSA-N 1 0 437.765 4.262 50 0 IIAARO O=C(CCc1ccc2c(c1)OCO2)N1CC[C@@]2(C1)CCC[N@@H+](Cc1ccc(F)c(F)c1)C2 ZINC000011815219 556358344 /nfs/dbraw/zinc/35/83/44/556358344.db2.gz MCJLZSPMMRRYEI-VWLOTQADSA-N 1 0 442.506 4.141 50 0 IIAARO O=C(CCC1CC[NH+](Cc2nc3c(s2)CCCC3)CC1)Nc1ccc2c(c1)OCCO2 ZINC000012027308 556388096 /nfs/dbraw/zinc/38/80/96/556388096.db2.gz FOWWPASPCWQIAQ-UHFFFAOYSA-N 1 0 441.597 4.424 50 0 IIAARO COc1ccc(CC(=O)NC[C@@H]2CCC[N@H+](Cc3ccc(OC(F)(F)F)cc3)C2)cc1 ZINC000012076726 556398018 /nfs/dbraw/zinc/39/80/18/556398018.db2.gz WNDGJTCMVNFWDI-IBGZPJMESA-N 1 0 436.474 4.165 50 0 IIAARO COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CC[NH+](CC(C)C)CC2)c1 ZINC000012078203 556398270 /nfs/dbraw/zinc/39/82/70/556398270.db2.gz DESMSWOLYDTAIP-NRFANRHFSA-N 1 0 430.618 4.382 50 0 IIAARO CCOc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(OC)cc3)[NH+]3CCCC3)no2)cc1 ZINC000032622799 556410231 /nfs/dbraw/zinc/41/02/31/556410231.db2.gz ABZOGTYLFOPOQE-HSZRJFAPSA-N 1 0 435.524 4.316 50 0 IIAARO CC(C)Cn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH2+]CCc1cccc(Cl)c1)C2 ZINC000014535244 556423209 /nfs/dbraw/zinc/42/32/09/556423209.db2.gz ZFTMGNPPCTUWGF-HXUWFJFHSA-N 1 0 429.008 4.118 50 0 IIAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O ZINC000012991103 556428346 /nfs/dbraw/zinc/42/83/46/556428346.db2.gz SXPLCCWEQQFEMC-ISKFKSNPSA-N 1 0 430.504 4.301 50 0 IIAARO CCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+](Cc1cccc(O)c1)CC2 ZINC000014744826 556440392 /nfs/dbraw/zinc/44/03/92/556440392.db2.gz WSHUFUHLILEUJQ-UHFFFAOYSA-N 1 0 443.547 4.364 50 0 IIAARO Cc1nc(CNC(=O)CC[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3F)C2)cs1 ZINC000014879089 556452516 /nfs/dbraw/zinc/45/25/16/556452516.db2.gz WVWJFNLOYFCZJB-JOCHJYFZSA-N 1 0 425.529 4.233 50 0 IIAARO C[N@H+](Cc1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)C1CCCCC1 ZINC000029384731 556474076 /nfs/dbraw/zinc/47/40/76/556474076.db2.gz XXHRSVLAZIPZHT-UHFFFAOYSA-N 1 0 441.597 4.379 50 0 IIAARO CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@@H]2CCCCC[N@H+]2C)C3)s1 ZINC000015001986 556480091 /nfs/dbraw/zinc/48/00/91/556480091.db2.gz SIYDXNJPITUCCD-HKUYNNGSSA-N 1 0 430.545 4.051 50 0 IIAARO COc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)CCCCc3ccccc3)C2)CC1 ZINC000015073118 556497259 /nfs/dbraw/zinc/49/72/59/556497259.db2.gz FKOFAFQJIWFMMN-XMMPIXPASA-N 1 0 435.612 4.221 50 0 IIAARO COCc1cc(C)nc2sc(C(=O)N3c4ccc(C)cc4[C@H]4C[N@@H+](C)CC[C@H]43)c(N)c21 ZINC000015107422 556504118 /nfs/dbraw/zinc/50/41/18/556504118.db2.gz APVAMQAVSFCOAD-IEBWSBKVSA-N 1 0 436.581 4.090 50 0 IIAARO O=C1NC2(CCCC2)C(=O)N1CCC[NH2+]Cc1cccc(OCc2ccccc2Cl)c1 ZINC000015184610 556509011 /nfs/dbraw/zinc/50/90/11/556509011.db2.gz ZVZWUXJECXBEOW-UHFFFAOYSA-N 1 0 441.959 4.263 50 0 IIAARO Cc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(C1CC[NH+](Cc3ccccc3)CC1)CO2 ZINC000013592926 556530953 /nfs/dbraw/zinc/53/09/53/556530953.db2.gz UQWGCVPKTXOPMM-UHFFFAOYSA-N 1 0 430.548 4.407 50 0 IIAARO COc1cccc(-c2nnc(SC[C@@H]3C[N@H+](CC(C)C)CCO3)n2Cc2ccco2)c1 ZINC000015545036 556533776 /nfs/dbraw/zinc/53/37/76/556533776.db2.gz PTVDKWPNVSZDSU-NRFANRHFSA-N 1 0 442.585 4.044 50 0 IIAARO Cc1c(C(=O)NC[C@@H](c2ccccc2)[NH+]2CCCC2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000032902461 556536088 /nfs/dbraw/zinc/53/60/88/556536088.db2.gz MHLIFQLHTYIRMD-FQEVSTJZSA-N 1 0 443.473 4.161 50 0 IIAARO COc1ccc(CC[N@@H+](Cc2ccccc2)C[C@H](O)COc2cccc(C)c2)cc1OC ZINC000034077532 556570868 /nfs/dbraw/zinc/57/08/68/556570868.db2.gz RWAPDDZKWZBSNX-DEOSSOPVSA-N 1 0 435.564 4.497 50 0 IIAARO Cn1c2ccc([C@@H](O)COc3ccc(C[NH2+]C4CCCCCCC4)cc3)cc2n(C)c1=O ZINC000016363907 556603434 /nfs/dbraw/zinc/60/34/34/556603434.db2.gz KNDJSMJRIRGIAM-VWLOTQADSA-N 1 0 437.584 4.192 50 0 IIAARO OC[C@@]1(Cc2ccc(F)cc2F)CCCN(C2CC[NH+](CCc3ccccc3)CC2)C1 ZINC000011754017 556651425 /nfs/dbraw/zinc/65/14/25/556651425.db2.gz PYGMBZWJEZXOTA-AREMUKBSSA-N 1 0 428.567 4.289 50 0 IIAARO COc1ccc(-c2noc(-c3cccnc3N3CC[NH+](Cc4ccccc4)CC3)n2)cc1 ZINC000033004384 556654498 /nfs/dbraw/zinc/65/44/98/556654498.db2.gz ZYDNNBDYGXHGIG-UHFFFAOYSA-N 1 0 427.508 4.129 50 0 IIAARO O=C(c1cccc(C[NH+]2CCC3(CC2)OCCO3)c1)c1ccc(Br)c(F)c1 ZINC000043211275 556661548 /nfs/dbraw/zinc/66/15/48/556661548.db2.gz KOPDESVFBZDTLD-UHFFFAOYSA-N 1 0 434.305 4.158 50 0 IIAARO COc1ccccc1CN1C(=O)c2ccccc2[C@@H]1C(=O)NCCC[NH+]1[C@H](C)CCC[C@H]1C ZINC000248119151 556666732 /nfs/dbraw/zinc/66/67/32/556666732.db2.gz CWBVYSVMGATHOX-UMEGOILYSA-N 1 0 449.595 4.162 50 0 IIAARO Cc1cc(Nc2ccc([N-]S(=O)(=O)c3ccccc3F)cc2)nc(N2CCCC2)n1 ZINC000064801842 556689341 /nfs/dbraw/zinc/68/93/41/556689341.db2.gz IRKZISSZGJRJOO-UHFFFAOYSA-N 1 0 427.505 4.069 50 0 IIAARO COCc1ccc(C[N@@H+]2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)o1 ZINC000019218761 556713393 /nfs/dbraw/zinc/71/33/93/556713393.db2.gz UCFKTSINIWTKBD-HXUWFJFHSA-N 1 0 437.506 4.231 50 0 IIAARO CNC(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1cccc(C[NH+](C)C)c1)c1ccccc1 ZINC000052509448 556718050 /nfs/dbraw/zinc/71/80/50/556718050.db2.gz BQNHHYZMVCQLJG-VHXPQNKSSA-N 1 0 426.520 4.040 50 0 IIAARO COCCN(Cc1cc(OC)cc(OC)c1)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000055089858 556734273 /nfs/dbraw/zinc/73/42/73/556734273.db2.gz LVOKHKZEUIKTKU-OAQYLSRUSA-N 1 0 438.612 4.032 50 0 IIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)c1 ZINC000057222741 556746856 /nfs/dbraw/zinc/74/68/56/556746856.db2.gz LBAFOHVLPDSNEG-UHFFFAOYSA-N 1 0 429.520 4.048 50 0 IIAARO CCOC(=O)c1c(NC(=O)[C@@H]([NH2+]C[C@H]2CCCO2)c2ccccc2)sc2c1CCCC2 ZINC000057945524 556749655 /nfs/dbraw/zinc/74/96/55/556749655.db2.gz QWPWUTWXYVHECA-UTKZUKDTSA-N 1 0 442.581 4.252 50 0 IIAARO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccccc2CNC(=O)CCCc2nc(C(C)(C)C)no2)C1 ZINC000058010053 556753172 /nfs/dbraw/zinc/75/31/72/556753172.db2.gz CNQJEXVNNPGNLZ-KDURUIRLSA-N 1 0 426.605 4.484 50 0 IIAARO CC[N@H+](C)Cc1cccc(CNC(=O)N[C@@H](CN2CCCCCC2=O)c2ccccc2)c1 ZINC000058202286 556771029 /nfs/dbraw/zinc/77/10/29/556771029.db2.gz SNJADQIHAWTEOB-DEOSSOPVSA-N 1 0 436.600 4.081 50 0 IIAARO Cc1ccc([C@@H](CNC(=O)c2cccnc2SCc2cc(C)on2)[NH+]2CCCC2)o1 ZINC000058218458 556773302 /nfs/dbraw/zinc/77/33/02/556773302.db2.gz SCVSYCRXPRSIDL-LJQANCHMSA-N 1 0 426.542 4.139 50 0 IIAARO Cc1ccc([C@H](CNC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)[NH+](C)C)cc1 ZINC000062580307 556835852 /nfs/dbraw/zinc/83/58/52/556835852.db2.gz HDAKQDGLQOSIOB-SFTDATJTSA-N 1 0 448.394 4.326 50 0 IIAARO Cc1ccc([C@@H]2C[N@H+](Cc3cccn3C)C[C@@H]2CN2CCN(c3ccccc3)CC2)cc1 ZINC000097954617 556850482 /nfs/dbraw/zinc/85/04/82/556850482.db2.gz IFCGKIDDASYPJS-LSYYVWMOSA-N 1 0 428.624 4.371 50 0 IIAARO CCCn1c2ccccc2nc(-c2ccc(C(=O)NCCC[NH+]3CCCCCC3)cc2)c1=O ZINC000033171755 556882672 /nfs/dbraw/zinc/88/26/72/556882672.db2.gz TZFKRWSTZDKBFY-UHFFFAOYSA-N 1 0 446.595 4.469 50 0 IIAARO CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NCCC[NH+]2CCCCCC2)c1C ZINC000020356101 557010267 /nfs/dbraw/zinc/01/02/67/557010267.db2.gz IWJTWZUEXRGDKP-UHFFFAOYSA-N 1 0 439.600 4.331 50 0 IIAARO NC(=O)COc1ccc(C[NH2+]C2(Cc3ccc(Br)cc3)CCCCC2)cc1 ZINC000072275146 557026228 /nfs/dbraw/zinc/02/62/28/557026228.db2.gz QNPJYXFWHAPTBJ-UHFFFAOYSA-N 1 0 431.374 4.348 50 0 IIAARO CCOCCCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000046055459 557027400 /nfs/dbraw/zinc/02/74/00/557027400.db2.gz MOZIXGKTKJTAIR-UHFFFAOYSA-N 1 0 433.596 4.444 50 0 IIAARO Fc1ccc(C[N@@H+]2CCCN(Cn3nc4sc5ccccc5n4c3=S)CC2)cc1 ZINC000022924752 557048267 /nfs/dbraw/zinc/04/82/67/557048267.db2.gz BXQXBDCPCKCUIA-UHFFFAOYSA-N 1 0 427.574 4.384 50 0 IIAARO C[C@H]1CN(c2ccc(NC(=O)N(CCc3ccccc3)CC[NH+](C)C)cc2F)C[C@H](C)O1 ZINC000048278896 557057216 /nfs/dbraw/zinc/05/72/16/557057216.db2.gz FGDJXPIFSXWQOE-PMACEKPBSA-N 1 0 442.579 4.078 50 0 IIAARO C[C@H]1C[C@H](C)C[NH+](Cc2ccc(CNC(=O)CCCc3nc(C(C)(C)C)no3)cc2)C1 ZINC000048353901 557072285 /nfs/dbraw/zinc/07/22/85/557072285.db2.gz ZQCVYBXGMNLIFM-OALUTQOASA-N 1 0 426.605 4.484 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccccc2NC(=O)c2ccco2)[NH+]2CCCC2)cc1 ZINC000017911558 557128235 /nfs/dbraw/zinc/12/82/35/557128235.db2.gz ZNIQGJZTHTXUOB-JOCHJYFZSA-N 1 0 433.508 4.107 50 0 IIAARO CCOc1cc(C[NH2+]CC2(N(C)C)CCCC2)ccc1OCC(=O)Nc1ccccc1 ZINC000024081870 557135769 /nfs/dbraw/zinc/13/57/69/557135769.db2.gz TVDHHEPRTQBVNB-UHFFFAOYSA-N 1 0 425.573 4.067 50 0 IIAARO CC[NH+]1CCC(NC(=O)CSc2nc(C3CCCCC3)n(-c3ccccc3)n2)CC1 ZINC000011394195 557138873 /nfs/dbraw/zinc/13/88/73/557138873.db2.gz IJDIIKZJGIMXJG-UHFFFAOYSA-N 1 0 427.618 4.008 50 0 IIAARO COc1ccc(C[N@@H+]2CCCN(C(=O)c3cccc(NC(=O)c4cccs4)c3)CC2)cc1 ZINC000025081697 557194815 /nfs/dbraw/zinc/19/48/15/557194815.db2.gz PGYVVEZUKSWEKJ-UHFFFAOYSA-N 1 0 449.576 4.357 50 0 IIAARO O=C(c1ccc(C[NH+]2CCCCC2)cc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000010977002 557200387 /nfs/dbraw/zinc/20/03/87/557200387.db2.gz FFMPJKIYZCSOHQ-UHFFFAOYSA-N 1 0 449.639 4.173 50 0 IIAARO C[NH+](C)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000011615419 557211583 /nfs/dbraw/zinc/21/15/83/557211583.db2.gz LXYZDUNNJRMHSC-GOSISDBHSA-N 1 0 435.282 4.346 50 0 IIAARO Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000057541658 557253352 /nfs/dbraw/zinc/25/33/52/557253352.db2.gz GFFMXDVDUBAFDQ-UHFFFAOYSA-N 1 0 444.604 4.444 50 0 IIAARO Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CN3CCC[C@@H](C(F)(F)F)C3)C2=O)cc1C ZINC000023841896 557375876 /nfs/dbraw/zinc/37/58/76/557375876.db2.gz AKBHKLSVSJASLF-NFBKMPQASA-N 1 0 445.485 4.331 50 0 IIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](C)O ZINC000105003796 557470774 /nfs/dbraw/zinc/47/07/74/557470774.db2.gz UNCAJBSARARORS-PGRDOPGGSA-N 1 0 430.614 4.079 50 0 IIAARO Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@H+](CC(C)C)C[C@H](C)O)c(C)c1 ZINC000105004940 557471434 /nfs/dbraw/zinc/47/14/34/557471434.db2.gz XSSXMLUOXYPENQ-UNMCSNQZSA-N 1 0 444.641 4.209 50 0 IIAARO Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@H+](CC(C)C)C[C@H](C)O)c(C)c1 ZINC000105004943 557471732 /nfs/dbraw/zinc/47/17/32/557471732.db2.gz XSSXMLUOXYPENQ-RBBKRZOGSA-N 1 0 444.641 4.209 50 0 IIAARO COCCN(C[C@H]1C[N@H+](Cc2ccc(C)cc2)C[C@@H]1c1ccc(F)cc1)C(=O)C(C)C ZINC000105051321 557474664 /nfs/dbraw/zinc/47/46/64/557474664.db2.gz JYPNQLAITXMONF-ILBGXUMGSA-N 1 0 426.576 4.481 50 0 IIAARO CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CC[NH+]1CCC(C)CC1 ZINC000002236450 562926583 /nfs/dbraw/zinc/92/65/83/562926583.db2.gz LVGSNEOJUMDTFM-UHFFFAOYSA-N 1 0 436.350 4.168 50 0 IIAARO CC1(C)CC(NC(=S)NC(=O)c2cc(Br)ccc2Cl)CC(C)(C)[NH2+]1 ZINC000003313980 562934065 /nfs/dbraw/zinc/93/40/65/562934065.db2.gz PLVKQEKPZOGUHI-UHFFFAOYSA-N 1 0 432.815 4.016 50 0 IIAARO COc1ccc(NC(=O)N[C@@H](C)c2c3c(sc2-n2cccc2)C[N@@H+](C)CC3)c(OC)c1 ZINC000008590199 562951553 /nfs/dbraw/zinc/95/15/53/562951553.db2.gz PDKKKGNFXKGJLJ-HNNXBMFYSA-N 1 0 440.569 4.427 50 0 IIAARO CCCCc1cc(=O)oc2cc(OCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc12 ZINC000008994517 562966508 /nfs/dbraw/zinc/96/65/08/562966508.db2.gz ASWDIXJHERMXLT-UHFFFAOYSA-N 1 0 448.563 4.295 50 0 IIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C)n1nc(C)c2sc3ccccc3c2c1=O ZINC000009288930 562968966 /nfs/dbraw/zinc/96/89/66/562968966.db2.gz YVKDZHZNDVCQAL-QZTJIDSGSA-N 1 0 440.613 4.251 50 0 IIAARO C[NH+](C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2cc3c(cc2s1)OCO3 ZINC000010068113 562978408 /nfs/dbraw/zinc/97/84/08/562978408.db2.gz SBLDHEVXEWMANF-UHFFFAOYSA-N 1 0 447.944 4.042 50 0 IIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)N4C[C@@H](C)C[C@H](C)C4)ccc3n2)CC1 ZINC000020153573 563023927 /nfs/dbraw/zinc/02/39/27/563023927.db2.gz QVHZVCDVVJVJRX-ROUUACIJSA-N 1 0 425.646 4.360 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1)c1cccc(OC)c1 ZINC000025861296 568785662 /nfs/dbraw/zinc/78/56/62/568785662.db2.gz LDOWYGGCUXFVPY-FQEVSTJZSA-N 1 0 442.560 4.495 50 0 IIAARO CC(C)[C@@H]([NH2+]CC(=O)Nc1cc(S(C)(=O)=O)ccc1F)c1ccc(C(C)(C)C)cc1 ZINC000084456265 568798243 /nfs/dbraw/zinc/79/82/43/568798243.db2.gz YDXWPSWWGDKWFK-JOCHJYFZSA-N 1 0 434.577 4.452 50 0 IIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1c(C)nn(-c2ccc(F)cc2)c1-n1cccc1 ZINC000015681631 568806749 /nfs/dbraw/zinc/80/67/49/568806749.db2.gz IANLPCGBXPDZOE-OAQYLSRUSA-N 1 0 437.563 4.495 50 0 IIAARO CC1CC[NH+](Cc2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2C)CC1 ZINC000026121032 568852246 /nfs/dbraw/zinc/85/22/46/568852246.db2.gz YDCHAXIKTSAOTA-UHFFFAOYSA-N 1 0 426.948 4.476 50 0 IIAARO COc1ccc(COC[C@@H](O)C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cc1OC ZINC000016044491 568868645 /nfs/dbraw/zinc/86/86/45/568868645.db2.gz ZXDXTZCGQKIDNV-MOPGFXCFSA-N 1 0 442.581 4.071 50 0 IIAARO C[C@@H](C(=O)Nc1cccc(Br)c1)[N@@H+]1CCC[C@@H](C(=O)Nc2ccccc2)C1 ZINC000027573412 568905440 /nfs/dbraw/zinc/90/54/40/568905440.db2.gz KELYDPDZFFHFEC-JKSUJKDBSA-N 1 0 430.346 4.127 50 0 IIAARO CCN(Cc1ccc(Br)s1)CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C ZINC000240551440 568911941 /nfs/dbraw/zinc/91/19/41/568911941.db2.gz GTSUGHWFSYHYJX-CHWSQXEVSA-N 1 0 428.396 4.037 50 0 IIAARO Cc1c2cc(C)ccc2oc1-c1nnc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)o1 ZINC000096324146 568940895 /nfs/dbraw/zinc/94/08/95/568940895.db2.gz UWEDUXZHPAEFHJ-UHFFFAOYSA-N 1 0 430.508 4.494 50 0 IIAARO COc1cccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H](O)COCc2ccccc2)c1 ZINC000036098455 568951851 /nfs/dbraw/zinc/95/18/51/568951851.db2.gz RFXXJFMCGHMBMB-QHCPKHFHSA-N 1 0 435.520 4.004 50 0 IIAARO CC(C)(C)OC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146108 568962005 /nfs/dbraw/zinc/96/20/05/568962005.db2.gz YPXJQBYYVQCWND-YADHBBJMSA-N 1 0 432.511 4.136 50 0 IIAARO CC(C)OC[C@@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2Cl)=NO1 ZINC000036146353 568962449 /nfs/dbraw/zinc/96/24/49/568962449.db2.gz DIPUUSKYDCVKJV-PMACEKPBSA-N 1 0 434.939 4.260 50 0 IIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@H](O)COC ZINC000036304571 568994704 /nfs/dbraw/zinc/99/47/04/568994704.db2.gz OPECBSGEDFWDRE-NRFANRHFSA-N 1 0 439.556 4.201 50 0 IIAARO CC(C)CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](C)O ZINC000036309842 568996270 /nfs/dbraw/zinc/99/62/70/568996270.db2.gz PROUWLVYZDGUOS-AVRDEDQJSA-N 1 0 448.604 4.121 50 0 IIAARO C[NH+](C)CCN(Cc1c(-c2ccccc2)noc1N1CCCC1)C(=O)c1ccccc1F ZINC000036312433 568997783 /nfs/dbraw/zinc/99/77/83/568997783.db2.gz HCAHLTVKRYVZMR-UHFFFAOYSA-N 1 0 436.531 4.285 50 0 IIAARO CC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2cccc(C)c2)CC1 ZINC000036340573 569078999 /nfs/dbraw/zinc/07/89/99/569078999.db2.gz PIZDZPRIAKCNSO-XMMPIXPASA-N 1 0 430.596 4.244 50 0 IIAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@H]2c2ccccc2Cl)CC1 ZINC000036343827 569079838 /nfs/dbraw/zinc/07/98/38/569079838.db2.gz OQJVNOVWWKSXCW-DEOSSOPVSA-N 1 0 439.003 4.272 50 0 IIAARO CC[NH+]1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000036345058 569080438 /nfs/dbraw/zinc/08/04/38/569080438.db2.gz CMEPTFJVCLQOLS-XMMPIXPASA-N 1 0 439.003 4.272 50 0 IIAARO COCCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)CCn1ccc2cc(OC)ccc21 ZINC000524730913 569126207 /nfs/dbraw/zinc/12/62/07/569126207.db2.gz BWJFJCWKCRZMQF-LADGPHEKSA-N 1 0 441.616 4.170 50 0 biogenic IIAARO CCOc1cc(N2CC[NH+](C(C)C)CC2)ccc1NC(=O)CCc1cccc(F)c1F ZINC000170606064 569143946 /nfs/dbraw/zinc/14/39/46/569143946.db2.gz XOTMIFXKXTXHPC-UHFFFAOYSA-N 1 0 431.527 4.465 50 0 IIAARO COc1ccc(C(=O)N[C@H](OC[C@H]2CCC[N@@H+]3CCCC[C@H]23)C(Cl)(Cl)Cl)cc1 ZINC000002137330 569185056 /nfs/dbraw/zinc/18/50/56/569185056.db2.gz ATPAPKBRPPCFQM-SZVBFZGTSA-N 1 0 449.806 4.402 50 0 IIAARO CN(C(=O)[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1C(F)(F)F)c1ccc(-c2ccccc2)nn1 ZINC000252515179 569189120 /nfs/dbraw/zinc/18/91/20/569189120.db2.gz HTXWGUPEFBIFNJ-VQTJNVASSA-N 1 0 440.469 4.417 50 0 IIAARO CCNC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2ccc(N(C)C)cc2)=[NH+]O1 ZINC000037441672 569196853 /nfs/dbraw/zinc/19/68/53/569196853.db2.gz SMVNJTZLINTDOY-FQEVSTJZSA-N 1 0 448.489 4.496 50 0 IIAARO O=C(Nc1ccccc1)N1CCC2(CC1)C[C@@H]([NH+]1CCN(c3ccccc3)CC1)CCO2 ZINC000581819780 569211540 /nfs/dbraw/zinc/21/15/40/569211540.db2.gz KQLRVRCCRJLIKC-DEOSSOPVSA-N 1 0 434.584 4.054 50 0 IIAARO COc1cccc(-c2nn(C)c3sc(C(=O)NCCC[N@H+]4C[C@H](C)C[C@H](C)C4)cc23)c1 ZINC000020233413 569357100 /nfs/dbraw/zinc/35/71/00/569357100.db2.gz XQAYBFFZXIWDBY-CALCHBBNSA-N 1 0 440.613 4.408 50 0 IIAARO CC(C)(C)OC(=O)N1CC[C@@]2(C1)C[C@@H](NC1CC[NH+](C3CC3)CC1)c1ccccc1O2 ZINC000095455515 569368551 /nfs/dbraw/zinc/36/85/51/569368551.db2.gz ODSHSRYFLRJJFN-BWKNWUBXSA-N 1 0 427.589 4.106 50 0 IIAARO Cc1csc(NC(=O)C2CC[NH+](CCc3cc(Cl)c4c(c3)OCCCO4)CC2)n1 ZINC000095463345 569370300 /nfs/dbraw/zinc/37/03/00/569370300.db2.gz BSUGOGOHAISHSP-UHFFFAOYSA-N 1 0 435.977 4.159 50 0 IIAARO CCN(C(=O)Nc1cc(Cl)ccc1N1CCOCC1)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000095942389 569375526 /nfs/dbraw/zinc/37/55/26/569375526.db2.gz PARVRVPTSHBABC-NRFANRHFSA-N 1 0 442.991 4.305 50 0 IIAARO CCc1ccc([C@H]([NH2+]CC(=O)Nc2ccc(N3CCOCC3)cc2)c2cccs2)cc1 ZINC000057270682 569430337 /nfs/dbraw/zinc/43/03/37/569430337.db2.gz SZICRIJKCGGZJH-VWLOTQADSA-N 1 0 435.593 4.465 50 0 IIAARO O=C(NCc1ccccc1)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000002960416 569432736 /nfs/dbraw/zinc/43/27/36/569432736.db2.gz RNTYKDZADWFYEI-UHFFFAOYSA-N 1 0 439.563 4.191 50 0 IIAARO CC[NH+](CC)CCCNC(=O)c1cnn2c1nc(C)c(Cc1c(F)cccc1Cl)c2C ZINC000003041630 569438454 /nfs/dbraw/zinc/43/84/54/569438454.db2.gz KXMRJVILYWEWJM-UHFFFAOYSA-N 1 0 445.970 4.191 50 0 IIAARO O=C(CN1c2ccccc2S/C(=C\c2ccccc2)C1=O)NCC[NH+]1CCCCCC1 ZINC000003047194 569438679 /nfs/dbraw/zinc/43/86/79/569438679.db2.gz VUNCAHJLFMDAIE-NKFKGCMQSA-N 1 0 435.593 4.159 50 0 IIAARO CC[NH+](CC)C[C@@H](NC(=O)NCc1ccc(NC(=O)c2ccco2)cc1)c1ccccc1 ZINC000030995942 569452159 /nfs/dbraw/zinc/45/21/59/569452159.db2.gz LNICZSZDYKTOLV-JOCHJYFZSA-N 1 0 434.540 4.414 50 0 IIAARO C[NH+](C)Cc1ccc(-c2ccccc2CNC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)cc1 ZINC000031077710 569453208 /nfs/dbraw/zinc/45/32/08/569453208.db2.gz HWMOQDXQLDJIOP-JOCHJYFZSA-N 1 0 445.538 4.224 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccsc1 ZINC000031988742 569458653 /nfs/dbraw/zinc/45/86/53/569458653.db2.gz SPWRVUNQAINIGG-NRFANRHFSA-N 1 0 448.032 4.453 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CC(C)C)[NH2+][C@]12C(=O)Nc1ccccc12 ZINC000008876722 569481170 /nfs/dbraw/zinc/48/11/70/569481170.db2.gz SLKDYJURTYHIJA-JCEJCQQGSA-N 1 0 427.932 4.159 50 0 biogenic IIAARO COc1ccc([C@H](CNC(=O)COc2ccc(Br)cc2)[NH+]2CCCCC2)cc1 ZINC000008916044 569485655 /nfs/dbraw/zinc/48/56/55/569485655.db2.gz MJIZZHCRNXLBLM-NRFANRHFSA-N 1 0 447.373 4.180 50 0 IIAARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc4c(cc2Br)OCO4)N3)C1 ZINC000008927651 569487276 /nfs/dbraw/zinc/48/72/76/569487276.db2.gz NSRNNAGNOUZOIF-INIZCTEOSA-N 1 0 436.331 4.046 50 0 IIAARO CCCC[NH+](CCCC)C[C@H](O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 ZINC000009075726 569500215 /nfs/dbraw/zinc/50/02/15/569500215.db2.gz LHNVWMXOLMTWTK-NRFANRHFSA-N 1 0 448.629 4.154 50 0 IIAARO O[C@H](C[NH2+]C[C@@H](c1c[nH]c2ccccc21)c1ccccc1Cl)COC[C@@H]1CCCO1 ZINC000040459105 569506539 /nfs/dbraw/zinc/50/65/39/569506539.db2.gz TYEBVXRWOVYDNV-LVCYWYKZSA-N 1 0 428.960 4.099 50 0 IIAARO CC(=O)Nc1ccc([C@@H](CC(=O)N2CCN(c3cc(C)ccc3C)CC2)[NH+]2CCCC2)cc1 ZINC000040455669 569506573 /nfs/dbraw/zinc/50/65/73/569506573.db2.gz YWZSLNWANQDCIZ-AREMUKBSSA-N 1 0 448.611 4.138 50 0 IIAARO Cc1cc(O)c2c(C)c(CC(=O)NCCC3CC[NH+](Cc4ccccc4)CC3)c(=O)oc2c1 ZINC000009184408 569509924 /nfs/dbraw/zinc/50/99/24/569509924.db2.gz PZNFTRKYAZPBMI-UHFFFAOYSA-N 1 0 448.563 4.076 50 0 IIAARO CC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CCC[N@@H+]1CCCC[C@H]1CC ZINC000009473185 569539006 /nfs/dbraw/zinc/53/90/06/569539006.db2.gz BQFCIGRRUIVPIV-RBUKOAKNSA-N 1 0 444.645 4.058 50 0 IIAARO CC[NH+](CC)CCCNc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c21 ZINC000009582619 569549222 /nfs/dbraw/zinc/54/92/22/569549222.db2.gz HQZOIQSZSRZIPA-UHFFFAOYSA-N 1 0 439.629 4.334 50 0 IIAARO Cn1c2ccccc2c2sc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2c1=O ZINC000009693061 569561110 /nfs/dbraw/zinc/56/11/10/569561110.db2.gz PLGMFQHSUJZOBE-UHFFFAOYSA-N 1 0 431.561 4.148 50 0 IIAARO COc1cc(OC)cc(C(=O)N(CCC[NH+](C)C)c2nc3c(cc(F)cc3F)s2)c1 ZINC000010068778 569577661 /nfs/dbraw/zinc/57/76/61/569577661.db2.gz KVWZEZYQANVYFC-UHFFFAOYSA-N 1 0 435.496 4.190 50 0 IIAARO CC[NH+](CC)CCN1C(=O)c2oc3cc(OC)ccc3c(=O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000010233209 569579532 /nfs/dbraw/zinc/57/95/32/569579532.db2.gz GTUNAHMJLHEUII-NRFANRHFSA-N 1 0 440.927 4.342 50 0 IIAARO CC[NH+](CC)CCCN1C(=O)c2oc3cc(OC)ccc3c(=O)c2[C@H]1c1ccc(F)cc1 ZINC000010233229 569579568 /nfs/dbraw/zinc/57/95/68/569579568.db2.gz LJAAAQLUWOKYLI-JOCHJYFZSA-N 1 0 438.499 4.218 50 0 IIAARO CN(CC(=O)NC1CC[NH+](Cc2ccccc2)CC1)c1nc2c(cccc2Cl)s1 ZINC000077196775 569586111 /nfs/dbraw/zinc/58/61/11/569586111.db2.gz LTQRTLXFSZQWML-UHFFFAOYSA-N 1 0 428.989 4.167 50 0 IIAARO COc1cc(OC)cc(N(CC[NH2+]C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 ZINC000168520308 569587288 /nfs/dbraw/zinc/58/72/88/569587288.db2.gz OLAHOMJCDNXHFI-UHFFFAOYSA-N 1 0 446.555 4.184 50 0 investigational IIAARO COc1cc2nc(NCCC[NH+]3CCCCC3)n3nc(-c4ccccc4)nc3c2cc1OC ZINC000009831141 193898571 /nfs/dbraw/zinc/89/85/71/193898571.db2.gz LVXORAQBJMQJOW-UHFFFAOYSA-N 1 0 446.555 4.250 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)CCc3c(C)nn(-c4ccccc4)c3C)cc2)CC1 ZINC000008194444 132281110 /nfs/dbraw/zinc/28/11/10/132281110.db2.gz RZAZROIWVKVFAL-UHFFFAOYSA-N 1 0 431.584 4.202 50 0 IIAARO Fc1ccccc1C[NH2+]Cc1cccn1-c1nnc(N2CCN(c3ccccc3)CC2)s1 ZINC000009228478 132310004 /nfs/dbraw/zinc/31/00/04/132310004.db2.gz GUKIZAGHVGUEIH-UHFFFAOYSA-N 1 0 448.571 4.084 50 0 IIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1cccnc1N1CCCC1 ZINC000009869045 132330637 /nfs/dbraw/zinc/33/06/37/132330637.db2.gz ASOUZXOHSDEEGF-UHFFFAOYSA-N 1 0 441.579 4.256 50 0 IIAARO O=C(C1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[N@H+](Cc2ccccc2)CC1 ZINC000011740508 132339376 /nfs/dbraw/zinc/33/93/76/132339376.db2.gz ZIEBZDTWGYZACS-UHFFFAOYSA-N 1 0 446.517 4.051 50 0 IIAARO Cc1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc3nccnc32)cc1Cl ZINC000013010914 132342409 /nfs/dbraw/zinc/34/24/09/132342409.db2.gz AYPXJYIOOISJIP-UHFFFAOYSA-N 1 0 445.958 4.447 50 0 IIAARO CC(C)C[C@H](C(=O)NCC[NH+]1CCC(Cc2ccccc2)CC1)N1Cc2ccccc2C1=O ZINC000020531408 519289919 /nfs/dbraw/zinc/28/99/19/519289919.db2.gz KIZPMWSBHAIPHB-AREMUKBSSA-N 1 0 447.623 4.128 50 0 IIAARO CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000012567392 519480626 /nfs/dbraw/zinc/48/06/26/519480626.db2.gz PPXYOJPTQQHMLX-MHZLTWQESA-N 1 0 439.559 4.448 50 0 IIAARO CC(C)[C@@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)c1ccc(F)cc1 ZINC000021317169 519798825 /nfs/dbraw/zinc/79/88/25/519798825.db2.gz LJMOKQCOGPFRGF-WIYYLYMNSA-N 1 0 437.437 4.419 50 0 IIAARO CCC[NH+]1CCN(C(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)CC1 ZINC000020597970 519855733 /nfs/dbraw/zinc/85/57/33/519855733.db2.gz AWASCQSDIPICLA-UHFFFAOYSA-N 1 0 434.584 4.158 50 0 IIAARO CCOc1cc(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)ccc1O ZINC000012208765 520696283 /nfs/dbraw/zinc/69/62/83/520696283.db2.gz BFBYVKDIEQKJFU-UHFFFAOYSA-N 1 0 434.540 4.385 50 0 IIAARO CCOC(=O)N1CCC([N@@H+]2CCC[C@@H](CCC(=O)Nc3ccc(OC)cc3C)C2)CC1 ZINC000012702608 520923684 /nfs/dbraw/zinc/92/36/84/520923684.db2.gz JZILQRQKEIQDIJ-IBGZPJMESA-N 1 0 431.577 4.055 50 0 IIAARO CCOc1cccc(C[NH+]2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c1 ZINC000012586822 521337770 /nfs/dbraw/zinc/33/77/70/521337770.db2.gz IHASRGHBZYIXNI-UHFFFAOYSA-N 1 0 448.523 4.100 50 0 IIAARO CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](C/C=C/c1ccccc1)CC2 ZINC000014533866 521527896 /nfs/dbraw/zinc/52/78/96/521527896.db2.gz IVWDIIZZZHASCE-XYOKQWHBSA-N 1 0 433.552 4.027 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cc4c(nc5sccn45)s3)cc2C)CC1 ZINC000022742229 521699321 /nfs/dbraw/zinc/69/93/21/521699321.db2.gz DYHBAOBOCVIOQU-UHFFFAOYSA-N 1 0 425.583 4.313 50 0 IIAARO C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCc3ccco3)c(=O)cc21 ZINC000012656887 522508269 /nfs/dbraw/zinc/50/82/69/522508269.db2.gz VJBOTEBBSAGECW-IBGZPJMESA-N 1 0 436.508 4.151 50 0 biogenic IIAARO COC(=O)CC[C@H](C)[NH+]1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1 ZINC000020534914 523114645 /nfs/dbraw/zinc/11/46/45/523114645.db2.gz MUTSBIFZHZUQTR-HNNXBMFYSA-N 1 0 433.940 4.159 50 0 IIAARO COCCN(C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1)C(=O)Cc1c[nH]c2ccccc12 ZINC000012458839 523733800 /nfs/dbraw/zinc/73/38/00/523733800.db2.gz ROCCWSGQDNAVKZ-NRFANRHFSA-N 1 0 445.607 4.065 50 0 IIAARO CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CC[NH+](C/C=C/c1ccccc1)CC2 ZINC000012160435 524022588 /nfs/dbraw/zinc/02/25/88/524022588.db2.gz NAEOJAGBVGJXNV-FHAPEGNSSA-N 1 0 436.621 4.283 50 0 IIAARO COc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c(F)c1 ZINC000012705201 524028712 /nfs/dbraw/zinc/02/87/12/524028712.db2.gz URAFGUMTUXLYAU-GOSISDBHSA-N 1 0 444.547 4.160 50 0 IIAARO COc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3cccc(F)c3F)C2)c(OC)c1 ZINC000012386931 524048147 /nfs/dbraw/zinc/04/81/47/524048147.db2.gz OCBUWBINQMKCHR-QGZVFWFLSA-N 1 0 432.511 4.291 50 0 IIAARO Cc1cccc(-c2cnc(N3CCC(C(=O)NCCC[N@H+]4CCCC[C@@H]4C)CC3)nc2)c1 ZINC000035455232 524111185 /nfs/dbraw/zinc/11/11/85/524111185.db2.gz MJVZBDQUZKFESO-NRFANRHFSA-N 1 0 435.616 4.049 50 0 IIAARO C[C@H](CCc1ccc(O)cc1)[NH+]1CCC2(C[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CC1 ZINC000014988974 524231111 /nfs/dbraw/zinc/23/11/11/524231111.db2.gz XGANWPVBDRBNTQ-GJZUVCINSA-N 1 0 447.623 4.164 50 0 IIAARO C[C@H](CCn1cccn1)[NH+]1CCC(CCC(=O)NCc2cccc(C(F)(F)F)c2)CC1 ZINC000012315951 524264557 /nfs/dbraw/zinc/26/45/57/524264557.db2.gz XLRVUZLOUKUTPM-GOSISDBHSA-N 1 0 436.522 4.489 50 0 IIAARO Cc1ccc(C[NH+]2CCN(c3cccc4c3C(=O)N([C@@H](C)c3nccs3)C4=O)CC2)cc1 ZINC000012217595 524460483 /nfs/dbraw/zinc/46/04/83/524460483.db2.gz WDZUCQDHRFFHME-SFHVURJKSA-N 1 0 446.576 4.131 50 0 IIAARO COc1ccccc1CNC(=O)[C@@H]1CCC[N@H+](Cc2nc(-c3ccccc3C)oc2C)C1 ZINC000020856233 524473437 /nfs/dbraw/zinc/47/34/37/524473437.db2.gz IKGBTBVSHRVDTL-OAQYLSRUSA-N 1 0 433.552 4.495 50 0 IIAARO C[C@@H](CCn1cccn1)[NH+]1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 ZINC000012199234 524548933 /nfs/dbraw/zinc/54/89/33/524548933.db2.gz HDMWGJDBFHSHHU-NRFANRHFSA-N 1 0 434.588 4.157 50 0 IIAARO COc1ccccc1N1CC[NH+](C[C@@H](O)CO[C@H](c2ccccc2)c2ccccc2C)CC1 ZINC000012537776 524558019 /nfs/dbraw/zinc/55/80/19/524558019.db2.gz YIMBZOACTGEHEX-UFHPHHKVSA-N 1 0 446.591 4.293 50 0 IIAARO COc1ccccc1NC(=O)[C@H](C)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000021822148 524621640 /nfs/dbraw/zinc/62/16/40/524621640.db2.gz QGGANMVEVKKFNE-NRFANRHFSA-N 1 0 429.564 4.429 50 0 IIAARO C[C@@H](Cc1cccnc1)[NH+]1CCC(Oc2cccc(C(=O)NCc3ccccc3)c2)CC1 ZINC000012434462 524926149 /nfs/dbraw/zinc/92/61/49/524926149.db2.gz LKYIFFHYRIKFMU-NRFANRHFSA-N 1 0 429.564 4.486 50 0 IIAARO Cc1ccccc1N1CCN([C@H]2CCC[N@@H+](Cc3cn(C)nc3-c3ccccc3)C2)CC1 ZINC000022914454 525222924 /nfs/dbraw/zinc/22/29/24/525222924.db2.gz ZYRPWXBTRASGAR-VWLOTQADSA-N 1 0 429.612 4.182 50 0 IIAARO C[C@H]([NH2+]C[C@H](c1c[nH]c2ccccc21)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000012862732 525410715 /nfs/dbraw/zinc/41/07/15/525410715.db2.gz GVUBDKKNTWIWLF-AVRDEDQJSA-N 1 0 441.531 4.323 50 0 IIAARO COc1cccc(-c2noc(NCCC[NH+]3CCN(c4cc(Cl)ccc4C)CC3)n2)c1 ZINC000020996857 525740045 /nfs/dbraw/zinc/74/00/45/525740045.db2.gz DEQVMOQNVCOWDU-UHFFFAOYSA-N 1 0 441.963 4.331 50 0 IIAARO COc1cccc(-n2cc(C(=O)NCCC[NH+]3[C@@H](C)CCC[C@@H]3C)c3ccccc3c2=O)c1 ZINC000020904529 525750894 /nfs/dbraw/zinc/75/08/94/525750894.db2.gz NOFYPZKLSMATRJ-PMACEKPBSA-N 1 0 447.579 4.382 50 0 IIAARO COc1cccc(CNC(=O)c2ccc(OC3CC[NH+](Cc4ccccn4)CC3)cc2)c1 ZINC000012439153 526004352 /nfs/dbraw/zinc/00/43/52/526004352.db2.gz SDTNVUFNIHBVHT-UHFFFAOYSA-N 1 0 431.536 4.064 50 0 IIAARO C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)C[C@@H](O)COc1ccc(-c2ccccc2)cc1 ZINC000022241939 526041743 /nfs/dbraw/zinc/04/17/43/526041743.db2.gz CYLQRASCHMCPPP-CJFMBICVSA-N 1 0 428.536 4.367 50 0 IIAARO O=C(NCC[N@@H+]1CC[C@@H](c2ccccc2)C1)c1cc(COc2cccc3cnccc32)on1 ZINC000012198861 526323454 /nfs/dbraw/zinc/32/34/54/526323454.db2.gz NMILAYMQNUXDAI-OAQYLSRUSA-N 1 0 442.519 4.021 50 0 IIAARO c1ccc(C(c2ccccc2)[NH+]2CCN(CCCc3nc(-c4cccnc4)no3)CC2)cc1 ZINC000022912655 526459940 /nfs/dbraw/zinc/45/99/40/526459940.db2.gz IAEGLRFXVZLCQG-UHFFFAOYSA-N 1 0 439.563 4.471 50 0 IIAARO Cc1n[nH]c(C)c1CC[N@@H+](C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000020449668 526494092 /nfs/dbraw/zinc/49/40/92/526494092.db2.gz NFGHVIDBVXFBBE-UHFFFAOYSA-N 1 0 443.551 4.342 50 0 IIAARO Cc1nc(C(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](Cc3ccccc3C)CC2)cs1 ZINC000011817518 526636342 /nfs/dbraw/zinc/63/63/42/526636342.db2.gz HXFPFOOENOCCHR-QFIPXVFZSA-N 1 0 427.614 4.293 50 0 IIAARO Clc1ccc(-c2csc3ncnc(NC[C@@H]([C@@H]4CCOC4)[NH+]4CCOCC4)c23)cc1 ZINC000012859298 526933964 /nfs/dbraw/zinc/93/39/64/526933964.db2.gz USBPIGJHSVFZRS-APWZRJJASA-N 1 0 444.988 4.161 50 0 IIAARO O=c1nc(CN2CC[NH+](CC3CCCCC3)CC2)[nH]c2scc(-c3cccs3)c21 ZINC000022785845 527438026 /nfs/dbraw/zinc/43/80/26/527438026.db2.gz DEJLFMDSZZORSG-UHFFFAOYSA-N 1 0 428.627 4.411 50 0 IIAARO Cc1ncsc1C(=O)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2C)CC1 ZINC000012303867 527474901 /nfs/dbraw/zinc/47/49/01/527474901.db2.gz RLDZVPBHMDVEKT-QFIPXVFZSA-N 1 0 427.614 4.293 50 0 IIAARO O=C(/C=C/c1ccccc1)N1CCC(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)CC1 ZINC000012771555 527630881 /nfs/dbraw/zinc/63/08/81/527630881.db2.gz OBGSZPNDYZUWNB-OUKQBFOZSA-N 1 0 437.628 4.243 50 0 IIAARO COc1ccc(C(=O)N(c2ccc(OC)cc2)C2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000034682774 555817102 /nfs/dbraw/zinc/81/71/02/555817102.db2.gz MCWQEMSSQMLUAO-UHFFFAOYSA-N 1 0 431.536 4.410 50 0 IIAARO C[NH+](C)CCNC(=O)c1csc(-c2ccc(OCc3cccc(Cl)c3)cc2F)n1 ZINC000034713299 555826454 /nfs/dbraw/zinc/82/64/54/555826454.db2.gz LDRIIDPEZAXOHW-UHFFFAOYSA-N 1 0 433.936 4.473 50 0 IIAARO COc1ccc([C@H]2C[N@H+](Cc3cccn3C)C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699350 555832040 /nfs/dbraw/zinc/83/20/40/555832040.db2.gz WATQNWWNWFVCAS-WNCULLNHSA-N 1 0 449.570 4.437 50 0 IIAARO COCC(=O)N(CC(C)C)C[C@H]1C[N@H+](Cc2sccc2C)C[C@H]1c1cccc(OC)c1 ZINC000034740342 555883610 /nfs/dbraw/zinc/88/36/10/555883610.db2.gz YVUQNKYKMZJWHZ-GGAORHGYSA-N 1 0 444.641 4.412 50 0 IIAARO CC[N@H+](CCCNC(=O)COCc1cc(-c2ccc(F)cc2)on1)Cc1ccccc1 ZINC000006876466 556107436 /nfs/dbraw/zinc/10/74/36/556107436.db2.gz IJDVFIUUNMEFMS-UHFFFAOYSA-N 1 0 425.504 4.026 50 0 IIAARO CC1(C)CC(NC(=O)c2ccn(COc3ccc(Cl)cc3Cl)n2)CC(C)(C)[NH2+]1 ZINC000002794311 556145283 /nfs/dbraw/zinc/14/52/83/556145283.db2.gz QXJSWOOCNTYHNL-UHFFFAOYSA-N 1 0 425.360 4.265 50 0 IIAARO CCOc1cc(CNCCC[NH2+]C)cc(Br)c1OCc1ccc(F)cc1 ZINC000008253975 556154508 /nfs/dbraw/zinc/15/45/08/556154508.db2.gz RZRDXZJQKPOALO-UHFFFAOYSA-N 1 0 425.342 4.265 50 0 IIAARO O=C(Cc1ccc(F)cc1)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000011699355 556347251 /nfs/dbraw/zinc/34/72/51/556347251.db2.gz KCESARLRSWSEIO-XMMPIXPASA-N 1 0 442.550 4.427 50 0 IIAARO COc1ccc(C(=O)N2CCCC2)c(OC2CC[NH+]([C@@H](C)Cc3ccc(C)cn3)CC2)c1 ZINC000011753544 556348868 /nfs/dbraw/zinc/34/88/68/556348868.db2.gz NBMRYEGKEKKCRZ-FQEVSTJZSA-N 1 0 437.584 4.109 50 0 IIAARO COCCN(CC1CC[NH+](Cc2ccccc2OC)CC1)C(=O)c1ccc(Cl)cc1 ZINC000011770128 556350215 /nfs/dbraw/zinc/35/02/15/556350215.db2.gz NATRBMQCDMAKAG-UHFFFAOYSA-N 1 0 430.976 4.349 50 0 IIAARO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2cccc(-n3cccn3)c2)CC1 ZINC000011816975 556359607 /nfs/dbraw/zinc/35/96/07/556359607.db2.gz SXOOYBILAWOAID-UHFFFAOYSA-N 1 0 433.552 4.487 50 0 IIAARO CCc1ccc(C[NH+]2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000011817687 556359936 /nfs/dbraw/zinc/35/99/36/556359936.db2.gz YHPZQUVOXGJHRF-UHFFFAOYSA-N 1 0 432.524 4.264 50 0 IIAARO Cc1nc(C(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](Cc3ccccc3F)CC2)cs1 ZINC000011818830 556360539 /nfs/dbraw/zinc/36/05/39/556360539.db2.gz BZGYKAFQGKLRSL-FQEVSTJZSA-N 1 0 431.577 4.124 50 0 IIAARO C[NH+]1CCN(c2ccc(CNC(=O)c3cc(-c4cccs4)nc4ccccc43)cn2)CC1 ZINC000014075836 556361749 /nfs/dbraw/zinc/36/17/49/556361749.db2.gz YDYKVDYXTNGSPY-UHFFFAOYSA-N 1 0 443.576 4.040 50 0 IIAARO CC(C)OCC[NH2+][C@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 ZINC000011910215 556374947 /nfs/dbraw/zinc/37/49/47/556374947.db2.gz MSQYYNRSDXHAEI-KRWDZBQOSA-N 1 0 446.016 4.226 50 0 IIAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(C)o2)CCO3)C1 ZINC000011911161 556375319 /nfs/dbraw/zinc/37/53/19/556375319.db2.gz LDXQQYKCLFPFHV-QFIPXVFZSA-N 1 0 439.600 4.063 50 0 IIAARO COc1cccc(CCNC(=O)[C@H]2CC23CC[NH+](Cc2ccc4ncccc4c2)CC3)c1 ZINC000011912471 556375568 /nfs/dbraw/zinc/37/55/68/556375568.db2.gz IUIDGFXDJCQHEM-XMMPIXPASA-N 1 0 429.564 4.204 50 0 IIAARO CN(C)c1nc(Cl)c(CN(C)C[C@@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)s1 ZINC000011933433 556376894 /nfs/dbraw/zinc/37/68/94/556376894.db2.gz NTSWMXXZHBXDHK-KRWDZBQOSA-N 1 0 425.017 4.388 50 0 IIAARO O=C(NCc1ccncc1)c1ccc(OC2CC[NH+](CCCc3ccccc3)CC2)cc1 ZINC000011937317 556379160 /nfs/dbraw/zinc/37/91/60/556379160.db2.gz NSZXLAIZMOGITP-UHFFFAOYSA-N 1 0 429.564 4.488 50 0 IIAARO COc1cc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCC3=CCCCC3)CC2)cc(OC)c1OC ZINC000011968890 556382215 /nfs/dbraw/zinc/38/22/15/556382215.db2.gz WAYDJJCZVZWVHC-OAQYLSRUSA-N 1 0 442.600 4.321 50 0 IIAARO C[C@H](NC(=O)c1ccco1)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000012005133 556386282 /nfs/dbraw/zinc/38/62/82/556386282.db2.gz YZHHYDFEEKEVPC-IBGZPJMESA-N 1 0 441.535 4.087 50 0 IIAARO COc1cc(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)ccc1F ZINC000012051207 556392417 /nfs/dbraw/zinc/39/24/17/556392417.db2.gz TZQOYTDJDVVKHU-UHFFFAOYSA-N 1 0 438.503 4.129 50 0 IIAARO O=C(Nc1ccnn1C1CC[NH+](Cc2cc3ccccc3[nH]2)CC1)c1ccc2c(c1)OCO2 ZINC000012072754 556396118 /nfs/dbraw/zinc/39/61/18/556396118.db2.gz MKOVGBXXWREZDQ-UHFFFAOYSA-N 1 0 443.507 4.183 50 0 IIAARO COc1cc(CCC(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)cc(OC)c1OC ZINC000014236110 556399073 /nfs/dbraw/zinc/39/90/73/556399073.db2.gz YOELVDTVRXELLQ-UHFFFAOYSA-N 1 0 448.563 4.143 50 0 IIAARO C[NH+](C)[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccc(F)cc1 ZINC000032622353 556409674 /nfs/dbraw/zinc/40/96/74/556409674.db2.gz IDXJSGGBRTXVNW-SFHVURJKSA-N 1 0 432.293 4.276 50 0 IIAARO CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]CCc1cccc(Cl)c1)C2 ZINC000014540093 556425215 /nfs/dbraw/zinc/42/52/15/556425215.db2.gz VGJYAXMDOWUISY-HXUWFJFHSA-N 1 0 429.008 4.262 50 0 IIAARO CCn1nc(C(=O)N(C)Cc2ccco2)c2c1CC[C@H]([N@H+]1CC=C(c3ccccc3)CC1)C2 ZINC000014540906 556425589 /nfs/dbraw/zinc/42/55/89/556425589.db2.gz RPZNBAQNPNXOCX-QFIPXVFZSA-N 1 0 444.579 4.415 50 0 IIAARO CCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](CCc2ccccc2)C1 ZINC000014748285 556442338 /nfs/dbraw/zinc/44/23/38/556442338.db2.gz NXILHCWEOMMKEC-LOSJGSFVSA-N 1 0 447.623 4.211 50 0 IIAARO Cc1ccc(C[NH2+]C2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)o1 ZINC000014882016 556454187 /nfs/dbraw/zinc/45/41/87/556454187.db2.gz FYXHLHINOMDARO-UHFFFAOYSA-N 1 0 447.535 4.005 50 0 IIAARO O=C(CCCc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2ccc3nonc3c2)CC1 ZINC000014949789 556460196 /nfs/dbraw/zinc/46/01/96/556460196.db2.gz VNJNGXKINFWFBH-UHFFFAOYSA-N 1 0 444.539 4.218 50 0 IIAARO COC(=O)c1ccc(C[N@@H+]2CCC[C@H](CCC(=O)Nc3cc(OC)cc(OC)c3)C2)cc1 ZINC000014958154 556463050 /nfs/dbraw/zinc/46/30/50/556463050.db2.gz BUDZVKWIAGJTOE-GOSISDBHSA-N 1 0 440.540 4.121 50 0 IIAARO COc1ccc(-c2ncc(C[N@@H+]3CCC[C@@H](CNC(=O)CCc4ccccc4)C3)cn2)cc1 ZINC000014963534 556465063 /nfs/dbraw/zinc/46/50/63/556465063.db2.gz HJXJVEFSRQOXEJ-QFIPXVFZSA-N 1 0 444.579 4.113 50 0 IIAARO C[C@H](NC(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1)c1ccncn1 ZINC000014978979 556469897 /nfs/dbraw/zinc/46/98/97/556469897.db2.gz LCZODDUEERLERA-FQEVSTJZSA-N 1 0 430.552 4.054 50 0 IIAARO CC[N@@H+]1CCC[C@H]1CNc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c21 ZINC000013134864 556482951 /nfs/dbraw/zinc/48/29/51/556482951.db2.gz RCEUGFHXENKGFA-IBGZPJMESA-N 1 0 437.613 4.087 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccccc1OCc1cn2ccccc2n1 ZINC000029899991 556486261 /nfs/dbraw/zinc/48/62/61/556486261.db2.gz FFBIHNUTHAVNAB-UHFFFAOYSA-N 1 0 440.547 4.308 50 0 IIAARO CCOC(=O)c1ccc(NC(=O)COc2ccc(C[NH2+]C3CCCCC3)cc2OC)cc1 ZINC000013153170 556492860 /nfs/dbraw/zinc/49/28/60/556492860.db2.gz GOKKDJRZUCAPLS-UHFFFAOYSA-N 1 0 440.540 4.312 50 0 IIAARO CCc1c(C(=O)NCC2C3CC4CC(C3)CC2C4)c(=O)cc(C)n1CC[NH+]1CCCCC1 ZINC000015072066 556496760 /nfs/dbraw/zinc/49/67/60/556496760.db2.gz DDWUWZQCGFGRAP-UHFFFAOYSA-N 1 0 439.644 4.007 50 0 IIAARO COCCOC(=O)Nc1cccc(NC(=O)N2CCC[N@H+](Cc3ccccc3)C[C@@H]2C)c1 ZINC000072294210 556506401 /nfs/dbraw/zinc/50/64/01/556506401.db2.gz ATSWNMRZFPONPF-IBGZPJMESA-N 1 0 440.544 4.010 50 0 IIAARO COc1ccc(-c2csc3ncnc(N(C)C4CC[NH+](C[C@H]5CCOC5)CC4)c23)cc1 ZINC000072301762 556525728 /nfs/dbraw/zinc/52/57/28/556525728.db2.gz JFTBMSKQFRZGTP-QGZVFWFLSA-N 1 0 438.597 4.304 50 0 IIAARO COc1ccccc1N1C[C@@H](C(=O)Nc2ccccc2C[N@H+](C)C2CCCCC2)CC1=O ZINC000032900659 556529777 /nfs/dbraw/zinc/52/97/77/556529777.db2.gz IWUFVVJZBKIARS-FQEVSTJZSA-N 1 0 435.568 4.451 50 0 IIAARO COc1cccc(-c2nnc(SC[C@H]3C[N@H+](CC(C)C)CCO3)n2Cc2ccco2)c1 ZINC000015545040 556533790 /nfs/dbraw/zinc/53/37/90/556533790.db2.gz PTVDKWPNVSZDSU-OAQYLSRUSA-N 1 0 442.585 4.044 50 0 IIAARO CCOC(=O)c1c(NC(=O)Cc2ccccc2OC)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000015962372 556569406 /nfs/dbraw/zinc/56/94/06/556569406.db2.gz IWUQRFXARFNWTM-UHFFFAOYSA-N 1 0 430.570 4.274 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2cc(-c3cccnc3)nc3ccccc32)[NH+](C)C)cc1 ZINC000032960901 556571430 /nfs/dbraw/zinc/57/14/30/556571430.db2.gz LHHOOMMZYVCMDR-VWLOTQADSA-N 1 0 426.520 4.338 50 0 IIAARO O=S(=O)(c1ccccc1)N(C[C@@H](O)C[NH+]1CCCCC1)c1cc(Cl)ccc1Cl ZINC000000864229 556573443 /nfs/dbraw/zinc/57/34/43/556573443.db2.gz WYOGSECFUCZJIY-KRWDZBQOSA-N 1 0 443.396 4.036 50 0 IIAARO COCCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)CCn1ccc2cccc(OC)c21 ZINC000409414882 556641333 /nfs/dbraw/zinc/64/13/33/556641333.db2.gz QOHABHYRBNGTAM-XZOQPEGZSA-N 1 0 441.616 4.170 50 0 biogenic IIAARO COCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)CCCc1cn(C)c2ccccc12 ZINC000409414923 556641646 /nfs/dbraw/zinc/64/16/46/556641646.db2.gz ZHEFEBTXRIZVKE-LADGPHEKSA-N 1 0 425.617 4.241 50 0 biogenic IIAARO Cc1ccc(C(=O)N(Cc2ccc(F)cc2)c2cccc(CC(=O)NCC[NH+](C)C)c2)cc1 ZINC000037601459 556646418 /nfs/dbraw/zinc/64/64/18/556646418.db2.gz WPWLGXYJAWGMSH-UHFFFAOYSA-N 1 0 447.554 4.201 50 0 IIAARO COc1ccc(C[N@@H+]2CCN(Cc3c[nH]nc3-c3cc(C)ccc3C)C[C@H]2CCO)cc1C ZINC000043041445 556660846 /nfs/dbraw/zinc/66/08/46/556660846.db2.gz ZRLBYEBJYLBWIF-XMMPIXPASA-N 1 0 448.611 4.079 50 0 IIAARO Cc1nccn1CCCSc1nc2ccccc2c(=O)n1CC[NH+](C(C)C)C(C)C ZINC000032933465 556677639 /nfs/dbraw/zinc/67/76/39/556677639.db2.gz OPYVOLOOXVNSDK-UHFFFAOYSA-N 1 0 427.618 4.203 50 0 IIAARO Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)NC[C@@]1([NH+](C)C)CCSC1 ZINC000072312885 556688111 /nfs/dbraw/zinc/68/81/11/556688111.db2.gz VJWISECAVZWQKF-QFIPXVFZSA-N 1 0 427.574 4.198 50 0 IIAARO CCOCCN1CC[N@H+](C[C@H](C)C(=O)c2ccccc2NC(=O)OC(C)(C)C)C[C@H]1CC ZINC000252550214 556691770 /nfs/dbraw/zinc/69/17/70/556691770.db2.gz SHTSUYDYNQWHCN-VQTJNVASSA-N 1 0 447.620 4.285 50 0 IIAARO COCCN(Cc1cccc(OC)c1OC)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000055072502 556733420 /nfs/dbraw/zinc/73/34/20/556733420.db2.gz AHVKVBFKKKUFCB-OAQYLSRUSA-N 1 0 438.612 4.032 50 0 IIAARO COCCC[NH2+]C[C@H]1[C@@H](Oc2ccc(Cl)cc2Cl)C(=O)N1c1cccc(C)c1C ZINC000009835549 556744116 /nfs/dbraw/zinc/74/41/16/556744116.db2.gz NCHCVLAOGHGJJX-PZJWPPBQSA-N 1 0 437.367 4.399 50 0 IIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2cccs2)c1 ZINC000057222773 556746759 /nfs/dbraw/zinc/74/67/59/556746759.db2.gz BNZXNSPBQLXLAN-UHFFFAOYSA-N 1 0 435.549 4.109 50 0 IIAARO O[C@@H](CN1CC[NH+](Cc2ccccc2)CC1)CN1c2ccccc2Sc2ccccc21 ZINC000019372252 556748838 /nfs/dbraw/zinc/74/88/38/556748838.db2.gz PCQRDLBIHRUXQX-QFIPXVFZSA-N 1 0 431.605 4.468 50 0 IIAARO Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)NC[C@@H](C1CCCCC1)[NH+](C)C ZINC000058161086 556764890 /nfs/dbraw/zinc/76/48/90/556764890.db2.gz CLZKKHSLSXLSNF-QHCPKHFHSA-N 1 0 428.621 4.499 50 0 IIAARO CC(C)S(=O)(=O)c1ccc(C(=O)NCc2cccc(C[NH+]3CCCCCC3)c2)cc1 ZINC000058167088 556766981 /nfs/dbraw/zinc/76/69/81/556766981.db2.gz QPESRCAJAYTJTB-UHFFFAOYSA-N 1 0 428.598 4.175 50 0 IIAARO CCN1CC[NH+](CCCCNC(=O)NCc2ccc(Oc3ccc(F)cc3)c(C)c2)CC1 ZINC000058210013 556772022 /nfs/dbraw/zinc/77/20/22/556772022.db2.gz PHHYVWJBUGGDII-UHFFFAOYSA-N 1 0 442.579 4.143 50 0 IIAARO COc1ccc(CN2CCC[C@H]([NH+]3CCN(c4cccc(Cl)c4)CC3)C2)cc1OC ZINC000019741335 556883407 /nfs/dbraw/zinc/88/34/07/556883407.db2.gz NUMATXIUOIFOMT-QFIPXVFZSA-N 1 0 429.992 4.144 50 0 IIAARO Cc1nc2cccnc2n1-c1cc(C(=O)N2CCC([NH+]3CCCCC3)CC2)ccc1Cl ZINC000033249833 556891076 /nfs/dbraw/zinc/89/10/76/556891076.db2.gz MASNPKKNKJVLJB-UHFFFAOYSA-N 1 0 437.975 4.473 50 0 IIAARO COc1cc(C[NH2+]CCN2CCOCC2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000019872242 556935366 /nfs/dbraw/zinc/93/53/66/556935366.db2.gz CRVWJEQUAYYJOG-UHFFFAOYSA-N 1 0 425.356 4.003 50 0 IIAARO COc1ccccc1N1CCN(C(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)CC1 ZINC000020149756 556990867 /nfs/dbraw/zinc/99/08/67/556990867.db2.gz QUZMRCBQSTUYKY-UHFFFAOYSA-N 1 0 441.575 4.216 50 0 IIAARO COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]CCc1ccccc1)C3 ZINC000020272106 557004752 /nfs/dbraw/zinc/00/47/52/557004752.db2.gz LPWFGZIHUQZZAU-FQEVSTJZSA-N 1 0 445.588 4.205 50 0 IIAARO COc1c(C)cc(C(=O)[C@@H]2CCC[N@H+](Cc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1C ZINC000020350875 557009011 /nfs/dbraw/zinc/00/90/11/557009011.db2.gz HCNYAQRZYHCMDH-OAQYLSRUSA-N 1 0 447.579 4.205 50 0 IIAARO Cc1nc(-c2ccc(C)cc2)sc1C(=O)NCC1(N2CC[NH+](C)CC2)CCCCC1 ZINC000020426539 557015556 /nfs/dbraw/zinc/01/55/56/557015556.db2.gz PMLGVFLZAVJYNB-UHFFFAOYSA-N 1 0 426.630 4.107 50 0 IIAARO CCc1c(C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCC2)cnn1-c1ccc(C)cc1 ZINC000023108371 557063763 /nfs/dbraw/zinc/06/37/63/557063763.db2.gz WSZJSYHOLCWKAU-VWLOTQADSA-N 1 0 432.568 4.319 50 0 IIAARO O=C(CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N(CCO)Cc1ccccc1 ZINC000023128811 557065954 /nfs/dbraw/zinc/06/59/54/557065954.db2.gz DMHKJYBCGLXXJY-AREMUKBSSA-N 1 0 448.538 4.173 50 0 IIAARO Clc1ccc(-c2n[nH]cc2C[N@H+]2CCc3nnc(CCc4ccccc4)n3CC2)cc1 ZINC000023337671 557084710 /nfs/dbraw/zinc/08/47/10/557084710.db2.gz HDTOKUUYXSEJKE-UHFFFAOYSA-N 1 0 432.959 4.165 50 0 IIAARO COc1cccc(CN2C[C@@H]3C[C@@H](c4cc(C)ccc4-n4cccn4)[N@@H+]4CCC[C@@]34C2=O)c1 ZINC000023399774 557090518 /nfs/dbraw/zinc/09/05/18/557090518.db2.gz TXTXLYPKBAREJD-NOOLENRPSA-N 1 0 442.563 4.127 50 0 IIAARO COc1ccc([C@@H](CNC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)[NH+]2CCCC2)cc1 ZINC000017911942 557128333 /nfs/dbraw/zinc/12/83/33/557128333.db2.gz AKQBKBCKJUDZAY-XMMPIXPASA-N 1 0 448.563 4.304 50 0 IIAARO O=C(CC[NH+]1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccc(Br)cc1F ZINC000024856793 557174516 /nfs/dbraw/zinc/17/45/16/557174516.db2.gz LIJYWLGDTOKHLC-UHFFFAOYSA-N 1 0 448.336 4.268 50 0 IIAARO O=C(C[N@H+]1Cc2ccccc2[C@H](c2ccccc2)C1)Nc1ccc(N2CCOCC2)cc1 ZINC000024864840 557174845 /nfs/dbraw/zinc/17/48/45/557174845.db2.gz BLXZNOVXRVFXDX-SANMLTNESA-N 1 0 427.548 4.109 50 0 IIAARO O=C(C[N@H+]1Cc2ccccc2[C@@H](c2ccccc2)C1)Nc1ccc(N2CCOCC2)cc1 ZINC000024864847 557174954 /nfs/dbraw/zinc/17/49/54/557174954.db2.gz BLXZNOVXRVFXDX-AREMUKBSSA-N 1 0 427.548 4.109 50 0 IIAARO CC(C)Oc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC[NH+](C)C)cc1 ZINC000011614656 557211258 /nfs/dbraw/zinc/21/12/58/557211258.db2.gz MPLCEBMWGZXIDL-OAQYLSRUSA-N 1 0 440.927 4.340 50 0 IIAARO CCc1cccc(C)c1NC(=S)N(CCCN1CC[NH+](C)CC1)Cc1cccs1 ZINC000101215381 557265757 /nfs/dbraw/zinc/26/57/57/557265757.db2.gz VMSCSMKFMDFLNX-UHFFFAOYSA-N 1 0 430.687 4.455 50 0 IIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](C)O ZINC000105004282 557471176 /nfs/dbraw/zinc/47/11/76/557471176.db2.gz DQMWZDUHGVKYEW-WMZHIEFXSA-N 1 0 444.641 4.469 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc3c(c2)nc(C(F)F)n3C)[NH+]2CCCCC2)cc1 ZINC000225567198 557743618 /nfs/dbraw/zinc/74/36/18/557743618.db2.gz SYFOMZOWUYLFDF-NRFANRHFSA-N 1 0 442.510 4.477 50 0 IIAARO Cn1c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2nc1CC[NH+]1CCCCC1 ZINC000002355351 562927112 /nfs/dbraw/zinc/92/71/12/562927112.db2.gz SDBWRVJCURSACG-UHFFFAOYSA-N 1 0 432.977 4.056 50 0 IIAARO O=C(COc1ccc(Br)cc1F)NCC1([NH+]2CCCCC2)CCCCC1 ZINC000002643875 562929186 /nfs/dbraw/zinc/92/91/86/562929186.db2.gz IOJCFYSNEILYSB-UHFFFAOYSA-N 1 0 427.358 4.272 50 0 IIAARO COc1ccc(CC[N@@H+]2CCC[C@@H](CN(C)Cc3cc(Cl)c(O)c(OC)c3)C2)cc1 ZINC000055088460 563142270 /nfs/dbraw/zinc/14/22/70/563142270.db2.gz FFAJGHUXRKCSDT-IBGZPJMESA-N 1 0 432.992 4.449 50 0 IIAARO Cc1ccc2nccc(C(=O)N3CCC[C@@H]([NH+]4CCN(c5ccc(F)cc5)CC4)C3)c2c1 ZINC000055166459 563142404 /nfs/dbraw/zinc/14/24/04/563142404.db2.gz XEUPRNFDCHGSDX-JOCHJYFZSA-N 1 0 432.543 4.109 50 0 IIAARO CCOC(=O)C1C(C[NH+]2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000051318465 568622613 /nfs/dbraw/zinc/62/26/13/568622613.db2.gz LADIFIXQDWKEHP-VWLOTQADSA-N 1 0 447.579 4.121 50 0 IIAARO Cc1ccccc1C1=NO[C@@H](C[N@H+](Cc2cccc(F)c2)C[C@@H](O)COCC(C)C)C1 ZINC000104982545 568622892 /nfs/dbraw/zinc/62/28/92/568622892.db2.gz YGLISNIMUCHBAN-DHIUTWEWSA-N 1 0 428.548 4.163 50 0 IIAARO C[NH+](C)[C@H](CNC(=O)c1cc(Br)c(Br)s1)c1ccsc1 ZINC000025329106 568652620 /nfs/dbraw/zinc/65/26/20/568652620.db2.gz MEWWLCNCIVYXPD-SNVBAGLBSA-N 1 0 438.210 4.367 50 0 IIAARO O=C(CCN1C(=O)CSc2ccccc21)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000012615993 568755123 /nfs/dbraw/zinc/75/51/23/568755123.db2.gz YXEBDASGOAQNRY-UHFFFAOYSA-N 1 0 445.588 4.013 50 0 IIAARO O=C1CC[N@H+](Cc2cn(-c3ccccc3)nc2-c2ccccc2)CCN1Cc1cccnc1 ZINC000299790617 568757708 /nfs/dbraw/zinc/75/77/08/568757708.db2.gz BOCCDINICSGFQT-UHFFFAOYSA-N 1 0 437.547 4.169 50 0 IIAARO COc1ccc([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1CN1C(=O)c2ccccc2C1=O ZINC000001321622 568780096 /nfs/dbraw/zinc/78/00/96/568780096.db2.gz YKIMNPLHZNTZNA-DEOSSOPVSA-N 1 0 437.499 4.208 50 0 biogenic IIAARO CCc1ccc(NC(=O)N(CCC[NH+]2CCC(C)CC2)C2CCN(C(C)=O)CC2)cc1 ZINC000015679783 568805682 /nfs/dbraw/zinc/80/56/82/568805682.db2.gz OIBJYYYNOYQTLF-UHFFFAOYSA-N 1 0 428.621 4.216 50 0 IIAARO C=Cc1c(C[N@@H+](C)C[C@@H](C)O)c2cc(Br)ccc2n1CCc1ccccn1 ZINC000085393413 568817202 /nfs/dbraw/zinc/81/72/02/568817202.db2.gz CNGBXLSRZRYWNY-MRXNPFEDSA-N 1 0 428.374 4.497 50 0 IIAARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(C)cc2)cc1 ZINC000023634612 568860068 /nfs/dbraw/zinc/86/00/68/568860068.db2.gz FGHPPDDJULEBQJ-XNTDXEJSSA-N 1 0 439.581 4.020 50 0 IIAARO COc1ccc(C2=NN(C(=O)CN3CCC[C@@H](C(F)(F)F)C3)[C@@H](c3ccco3)C2)cc1 ZINC000023992408 568879568 /nfs/dbraw/zinc/87/95/68/568879568.db2.gz GKMAPZZLSYXNRP-VQIMIIECSA-N 1 0 435.446 4.240 50 0 IIAARO Cc1ccc(-c2noc(CC[N@@H+](Cc3ccco3)C[C@H](O)COCc3ccccc3)n2)cc1 ZINC000036147343 568962405 /nfs/dbraw/zinc/96/24/05/568962405.db2.gz ZSKQJIBOANPEKT-QHCPKHFHSA-N 1 0 447.535 4.260 50 0 IIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C[C@H](O)COC ZINC000036303948 568994360 /nfs/dbraw/zinc/99/43/60/568994360.db2.gz FERBTCJAUCCKRH-NRFANRHFSA-N 1 0 439.556 4.201 50 0 IIAARO CC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)CC(C)C ZINC000036309096 568995911 /nfs/dbraw/zinc/99/59/11/568995911.db2.gz XIYRZRKEMXNQIO-OFNKIYASSA-N 1 0 444.641 4.290 50 0 IIAARO CC(C)CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](C)O ZINC000036309840 568996459 /nfs/dbraw/zinc/99/64/59/568996459.db2.gz PROUWLVYZDGUOS-GCJKJVERSA-N 1 0 448.604 4.121 50 0 IIAARO Cc1ccccc1C(=O)N(CC[NH+](C)C)Cc1c(-c2ccccc2)noc1N1CCCC1 ZINC000036312438 568997721 /nfs/dbraw/zinc/99/77/21/568997721.db2.gz DNYROQRBCWXBRR-UHFFFAOYSA-N 1 0 432.568 4.454 50 0 IIAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@H]2c2cc(C)ccc2C)CC1 ZINC000036344524 569080167 /nfs/dbraw/zinc/08/01/67/569080167.db2.gz WGGJCNOBDJWSFE-SANMLTNESA-N 1 0 432.612 4.235 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@H]1CCCN(c2ncc(-c3ccc(C)cc3)cn2)C1 ZINC000065023342 569089166 /nfs/dbraw/zinc/08/91/66/569089166.db2.gz JEBZVRYTVWADCV-QHCPKHFHSA-N 1 0 437.632 4.297 50 0 IIAARO C[C@H](Oc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)cc2)cn1)c1ccccc1 ZINC000065565679 569139409 /nfs/dbraw/zinc/13/94/09/569139409.db2.gz MJPHEEVYFKBFCL-FQEVSTJZSA-N 1 0 430.552 4.221 50 0 IIAARO O=C([C@H](c1ccccc1)[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCCCC1 ZINC000037183546 569140702 /nfs/dbraw/zinc/14/07/02/569140702.db2.gz GNSOOBUSHOLPIK-QFIPXVFZSA-N 1 0 446.517 4.366 50 0 IIAARO C[C@@H](C(=O)NC[C@H](c1ccccc1)[NH+]1CCC(C)CC1)C1CN(C(=O)OC(C)(C)C)C1 ZINC000170600664 569142919 /nfs/dbraw/zinc/14/29/19/569142919.db2.gz NWQBDNPULUSROZ-DENIHFKCSA-N 1 0 429.605 4.079 50 0 IIAARO Cc1nc(-c2cccc(NC(=O)NCc3ccccc3C[N@@H+]3CCC[C@@H]3CO)c2)oc1C ZINC000170609696 569144760 /nfs/dbraw/zinc/14/47/60/569144760.db2.gz QMNJGDLIGQNFSY-HSZRJFAPSA-N 1 0 434.540 4.237 50 0 IIAARO C[C@@H](NC(=O)[C@@H]1CCC[N@@H+]1C1CCN(CC(F)(F)F)CC1)c1ccc2c(c1)CCCC2 ZINC000089905067 569167239 /nfs/dbraw/zinc/16/72/39/569167239.db2.gz NEFHOOWMPJESDE-VGSWGCGISA-N 1 0 437.550 4.234 50 0 IIAARO Cc1nc2ccccc2c(C)c1CC(=O)NC1CCN(Cc2nc3ccccc3[nH]2)CC1 ZINC000170636108 569177716 /nfs/dbraw/zinc/17/77/16/569177716.db2.gz BZVIPGRZHDYUIG-UHFFFAOYSA-N 1 0 427.552 4.051 50 0 IIAARO CC(C)c1ccc(-c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc3nn(C)c(N)c32)cc1 ZINC000037376163 569185662 /nfs/dbraw/zinc/18/56/62/569185662.db2.gz VECOJKNAJCPYGB-UHFFFAOYSA-N 1 0 441.583 4.058 50 0 IIAARO Cc1cccc(C)c1C(=O)N1CCC([NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 ZINC000252483846 569186480 /nfs/dbraw/zinc/18/64/80/569186480.db2.gz FJWMDTISAJMPLP-UHFFFAOYSA-N 1 0 446.517 4.144 50 0 IIAARO CN(Cc1ccc(OC(F)F)cc1)C(=O)C[N@H+](Cc1ccc2c(c1)OCO2)C1CCCC1 ZINC000027235928 569186926 /nfs/dbraw/zinc/18/69/26/569186926.db2.gz UYGPNEOTAIVYDR-UHFFFAOYSA-N 1 0 446.494 4.420 50 0 IIAARO O=C(CC1CCCCC1)N1CCC2(CC1)C[C@H]([NH+]1CCN(c3ccccc3)CC1)CCO2 ZINC000581819834 569211643 /nfs/dbraw/zinc/21/16/43/569211643.db2.gz NNZWZRFUZURNBV-RUZDIDTESA-N 1 0 439.644 4.319 50 0 IIAARO CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000002401875 569299646 /nfs/dbraw/zinc/29/96/46/569299646.db2.gz GHKVMBKVKRSOCZ-HSZRJFAPSA-N 1 0 434.536 4.469 50 0 IIAARO COc1ccc(CNC(=O)N(CC[NH+]2CCCC2)Cc2ccc(Cl)cc2)cc1OC ZINC000079107176 569325909 /nfs/dbraw/zinc/32/59/09/569325909.db2.gz MAIZKTYUIXLUOM-UHFFFAOYSA-N 1 0 431.964 4.165 50 0 IIAARO O=C(CCc1ccc2ccccc2c1)N1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000095393009 569363403 /nfs/dbraw/zinc/36/34/03/569363403.db2.gz QCVMTZXBRYLGQZ-XMMPIXPASA-N 1 0 442.607 4.228 50 0 IIAARO CCc1ccc(-c2nc(C)c(C(=O)N3CCN(c4ccc(C[NH+](C)C)cn4)CC3)s2)cc1 ZINC000095959738 569377096 /nfs/dbraw/zinc/37/70/96/569377096.db2.gz CIDKDWGGXVENSX-UHFFFAOYSA-N 1 0 449.624 4.100 50 0 IIAARO O=C(NCc1ccccc1C[N@H+]1CCC[C@@H]1CO)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl ZINC000096007057 569379476 /nfs/dbraw/zinc/37/94/76/569379476.db2.gz QQJLRDKXZYPOCO-NRSPTQNISA-N 1 0 433.379 4.370 50 0 IIAARO CC(C)([C@@H](NC(=O)c1ccc(N2CCOC2=O)cc1)c1ccc(F)c(F)c1)[NH+]1CCCC1 ZINC000096011854 569379922 /nfs/dbraw/zinc/37/99/22/569379922.db2.gz RPPJZTQBIPACKW-NRFANRHFSA-N 1 0 443.494 4.267 50 0 IIAARO Cc1coc2c1cc1c(C)c(CC(=O)NC[C@H]3CCC[N@@H+]4CCCC[C@H]34)c(=O)oc1c2C ZINC000096343533 569396935 /nfs/dbraw/zinc/39/69/35/569396935.db2.gz IBKWTWBXROGHHK-XMSQKQJNSA-N 1 0 436.552 4.388 50 0 IIAARO O=C(NCc1ccc(F)cc1)[C@@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000096457211 569400753 /nfs/dbraw/zinc/40/07/53/569400753.db2.gz FUUKPPZRNLTKLV-AOYPEHQESA-N 1 0 447.529 4.144 50 0 IIAARO C[NH+](C)Cc1ccc(-c2ccccc2CNC(=O)CCCNC(=O)c2cccs2)cc1 ZINC000031077835 569453215 /nfs/dbraw/zinc/45/32/15/569453215.db2.gz BLDKCLRATFBFPY-UHFFFAOYSA-N 1 0 435.593 4.303 50 0 IIAARO C[NH+](C)Cc1ccc(-c2ccccc2CNC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)cc1 ZINC000031079280 569453252 /nfs/dbraw/zinc/45/32/52/569453252.db2.gz KGOWOOFTFPLCIF-QHCPKHFHSA-N 1 0 431.511 4.297 50 0 IIAARO Cc1cccc(N2CC[NH+](CCCCNC(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1 ZINC000032067486 569459040 /nfs/dbraw/zinc/45/90/40/569459040.db2.gz XHWKCNNTYYQBIF-UHFFFAOYSA-N 1 0 433.518 4.275 50 0 IIAARO Nc1nc(CCCNC(=O)C2(c3ccccc3)CC[NH+](Cc3ccccc3)CC2)cs1 ZINC000670469511 569462456 /nfs/dbraw/zinc/46/24/56/569462456.db2.gz MLBBQYCGOQRBBU-UHFFFAOYSA-N 1 0 434.609 4.008 50 0 IIAARO COc1c(Br)cc2c(cc(C)n2-c2ccccc2)c1OC[C@H](O)C[NH2+]C(C)C ZINC000008453910 569465139 /nfs/dbraw/zinc/46/51/39/569465139.db2.gz ZZFSPKWKDVFDKP-QGZVFWFLSA-N 1 0 447.373 4.448 50 0 IIAARO CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000008827492 569477620 /nfs/dbraw/zinc/47/76/20/569477620.db2.gz RBOCUFOZCFIFDT-HSZRJFAPSA-N 1 0 434.536 4.469 50 0 IIAARO COc1ccc(S(=O)(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc12 ZINC000008931867 569487603 /nfs/dbraw/zinc/48/76/03/569487603.db2.gz JWSNFIRXCJPMDV-UHFFFAOYSA-N 1 0 440.609 4.124 50 0 IIAARO Cc1cccc(C)c1OCC(=O)Nc1ccc(Cl)cc1C(=O)N(C)C1CC[NH+](C)CC1 ZINC000040152442 569493417 /nfs/dbraw/zinc/49/34/17/569493417.db2.gz OOHPOAGMWQBHGU-UHFFFAOYSA-N 1 0 443.975 4.141 50 0 IIAARO CC[N@@H+]1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccccc2C(=O)OC)C1 ZINC000009151101 569507374 /nfs/dbraw/zinc/50/73/74/569507374.db2.gz PILSDAHGLNXIIS-UHFFFAOYSA-N 1 0 438.553 4.025 50 0 IIAARO O=C(Nc1ccc(Br)cc1)c1cnn(-c2ccccc2)c1C1CC[NH2+]CC1 ZINC000009227345 569513379 /nfs/dbraw/zinc/51/33/79/569513379.db2.gz PRIDRVJWJDCNGU-UHFFFAOYSA-N 1 0 425.330 4.354 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2cnc3c(cnn3C3CCCC3)c2)[NH+]2CCCC2)cc1 ZINC000070019657 569528843 /nfs/dbraw/zinc/52/88/43/569528843.db2.gz NZSZZCPZXFHXLY-QHCPKHFHSA-N 1 0 433.556 4.122 50 0 IIAARO CN(C(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1)C1CC[NH+](CCc2ccncc2)CC1 ZINC000070038446 569529388 /nfs/dbraw/zinc/52/93/88/569529388.db2.gz OXIXMWBFDLHHNS-FGZHOGPDSA-N 1 0 442.401 4.113 50 0 IIAARO COc1ccc([C@H]2c3c(ccc4ccccc43)Oc3ncn(CC[NH+](C)C)c(=N)c32)cc1 ZINC000009429886 569533837 /nfs/dbraw/zinc/53/38/37/569533837.db2.gz BDNBQJUMMNSXCX-QFIPXVFZSA-N 1 0 426.520 4.372 50 0 IIAARO CC[NH+](CC)CCN(C(=O)Cc1ccc2c(c1)OCO2)c1nc2c(cccc2F)s1 ZINC000009521029 569544438 /nfs/dbraw/zinc/54/44/38/569544438.db2.gz UYRJZGYIKSBYRT-UHFFFAOYSA-N 1 0 429.517 4.082 50 0 IIAARO COc1cc(C(=O)N(CC[NH+](C)C)c2nc3c(cccc3Cl)s2)cc(OC)c1OC ZINC000009604011 569551823 /nfs/dbraw/zinc/55/18/23/569551823.db2.gz FJZQZCXIYVOGFE-UHFFFAOYSA-N 1 0 449.960 4.184 50 0 IIAARO COc1ccc(CCNC(=O)C2C[NH+](C(c3ccccc3)c3ccccc3)C2)cc1OC ZINC000071281787 569573674 /nfs/dbraw/zinc/57/36/74/569573674.db2.gz SYPGBLBPNLLQKM-UHFFFAOYSA-N 1 0 430.548 4.084 50 0 IIAARO CCn1c(C[NH+]2CCCCCC2)nc2cc(NC(=O)COc3ccc(OC)cc3)ccc21 ZINC000009942121 569573995 /nfs/dbraw/zinc/57/39/95/569573995.db2.gz HHEKNHYWBXPVID-UHFFFAOYSA-N 1 0 436.556 4.458 50 0 IIAARO CCCC[NH+](CCCC)C[C@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 ZINC000009968840 569575960 /nfs/dbraw/zinc/57/59/60/569575960.db2.gz YMJZGIKRPOSZBV-QFIPXVFZSA-N 1 0 448.629 4.154 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccccc3SC[C@H]3CCCO3)cc2)CC1 ZINC000008156264 132280973 /nfs/dbraw/zinc/28/09/73/132280973.db2.gz KBCJVKWFHAIYHN-OAQYLSRUSA-N 1 0 425.598 4.352 50 0 IIAARO C[N@H+](Cc1ccccc1NCC(=O)Nc1ccc(N2CCOCC2)cc1)C1CCCCC1 ZINC000008898077 132297163 /nfs/dbraw/zinc/29/71/63/132297163.db2.gz FDMMWPXSIRKUAS-UHFFFAOYSA-N 1 0 436.600 4.338 50 0 IIAARO C[C@H](Cc1cccs1)[NH2+]C1CCN(c2ccc(C(=O)NCc3cccnc3)cc2)CC1 ZINC000011785384 132339678 /nfs/dbraw/zinc/33/96/78/132339678.db2.gz DFIRYTQJTGVHRW-LJQANCHMSA-N 1 0 434.609 4.263 50 0 IIAARO C/C=C(\C)C[NH+]1CCC([C@@]2(Cc3ccccc3Cl)NC(=O)N(CC3CC3)C2=O)CC1 ZINC000012157707 518485275 /nfs/dbraw/zinc/48/52/75/518485275.db2.gz FOSCRJXDWAJDDK-ZIRXDOEPSA-N 1 0 429.992 4.261 50 0 IIAARO CC(C)[NH+](CCn1c(SCc2nc(C(C)(C)C)no2)nc2ccccc2c1=O)C(C)C ZINC000012860849 519651404 /nfs/dbraw/zinc/65/14/04/519651404.db2.gz TZEMJBNSAKGNEB-UHFFFAOYSA-N 1 0 443.617 4.488 50 0 IIAARO CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]Cc1cc(F)cc(F)c1)C3 ZINC000020600284 519764973 /nfs/dbraw/zinc/76/49/73/519764973.db2.gz DSHXCVUHCIYFAY-SFHVURJKSA-N 1 0 447.551 4.198 50 0 IIAARO CC(C)[C@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)c1ccc(F)cc1 ZINC000021317175 519820573 /nfs/dbraw/zinc/82/05/73/519820573.db2.gz LJMOKQCOGPFRGF-NQIIRXRSSA-N 1 0 437.437 4.419 50 0 IIAARO CCOC(=O)C1(Cc2ccccc2Cl)CC[NH+](Cc2cccc(OCCO)c2)CC1 ZINC000012387439 520464785 /nfs/dbraw/zinc/46/47/85/520464785.db2.gz AUMJEQXKADBHSU-UHFFFAOYSA-N 1 0 431.960 4.099 50 0 IIAARO CC[NH+](CC)CCN(C(=O)c1ccc(C(=O)OC)cc1)c1nc2c(cccc2F)s1 ZINC000012140868 520639559 /nfs/dbraw/zinc/63/95/59/520639559.db2.gz SOVCUBVUFGLGRX-UHFFFAOYSA-N 1 0 429.517 4.211 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O)c1ccccc1 ZINC000022752351 520836801 /nfs/dbraw/zinc/83/68/01/520836801.db2.gz GTFJTWQBJFPCCR-NRFANRHFSA-N 1 0 438.959 4.007 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O)c1ccccc1 ZINC000022752357 520866943 /nfs/dbraw/zinc/86/69/43/520866943.db2.gz GTFJTWQBJFPCCR-OAQYLSRUSA-N 1 0 438.959 4.007 50 0 IIAARO CCOC(=O)N1CCC([N@@H+]2CCC[C@H](CCC(=O)Nc3ccc(OC)cc3C)C2)CC1 ZINC000012702614 520925469 /nfs/dbraw/zinc/92/54/69/520925469.db2.gz JZILQRQKEIQDIJ-LJQANCHMSA-N 1 0 431.577 4.055 50 0 IIAARO CC1CC[NH+](CCNC(=O)c2ccc(CNc3[nH]c(=S)nc4ccccc43)cc2)CC1 ZINC000020646039 521014241 /nfs/dbraw/zinc/01/42/41/521014241.db2.gz JVVQSCWOEDZBQU-UHFFFAOYSA-N 1 0 435.597 4.366 50 0 IIAARO CC1CC[NH+]([C@@H](CNC(=O)COCc2nc3ccccc3s2)c2cccs2)CC1 ZINC000022680920 521034144 /nfs/dbraw/zinc/03/41/44/521034144.db2.gz IIHPQICTAQPYCA-SFHVURJKSA-N 1 0 429.611 4.464 50 0 IIAARO CC1CC[NH+]([C@H](CNC(=O)C[C@H]2Sc3ccccc3NC2=O)c2cccs2)CC1 ZINC000022681271 521037268 /nfs/dbraw/zinc/03/72/68/521037268.db2.gz COUNIRGUQMOSEW-YLJYHZDGSA-N 1 0 429.611 4.140 50 0 IIAARO CCOc1ccccc1C[NH+]1CCC(n2nccc2NC(=O)[C@H](OC)c2ccccc2)CC1 ZINC000012297627 521482267 /nfs/dbraw/zinc/48/22/67/521482267.db2.gz FMYNOKRZMWGFLE-RUZDIDTESA-N 1 0 448.567 4.445 50 0 IIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1 ZINC000020988238 521654568 /nfs/dbraw/zinc/65/45/68/521654568.db2.gz WFWLKRLQRPCPBC-QHCPKHFHSA-N 1 0 434.584 4.204 50 0 IIAARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)c4ccc(OC)cc4)ccc3n2C(C)C)CC1 ZINC000020608868 521689982 /nfs/dbraw/zinc/68/99/82/521689982.db2.gz QRGQXSGMXYMGIN-UHFFFAOYSA-N 1 0 435.572 4.016 50 0 IIAARO COc1cc(CNCc2cc(C(C)C)no2)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000012596727 522464380 /nfs/dbraw/zinc/46/43/80/522464380.db2.gz LBFMBKMHPDPJII-OAQYLSRUSA-N 1 0 445.604 4.101 50 0 IIAARO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=S)NC(C)C)[N@H+](Cc1cccc(C)c1)CC2 ZINC000036043257 523036792 /nfs/dbraw/zinc/03/67/92/523036792.db2.gz GUGWXKDUQGFROS-HOYKHHGWSA-N 1 0 441.641 4.373 50 0 IIAARO COC(=O)CC[C@@H](C)[NH+]1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1 ZINC000020534912 523110723 /nfs/dbraw/zinc/11/07/23/523110723.db2.gz MUTSBIFZHZUQTR-OAHLLOKOSA-N 1 0 433.940 4.159 50 0 IIAARO COCCCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(C)cc2)CC1 ZINC000021116289 523315075 /nfs/dbraw/zinc/31/50/75/523315075.db2.gz MAMKDZAOGOWYFA-UHFFFAOYSA-N 1 0 433.596 4.363 50 0 IIAARO C[N@@H+]1CCC[C@@H](COC(=O)c2cnn3c2nc(-c2ccc(F)cc2)cc3C(F)(F)F)C1 ZINC000021792712 523815244 /nfs/dbraw/zinc/81/52/44/523815244.db2.gz HREWOCHOINHKFB-CYBMUJFWSA-N 1 0 436.409 4.053 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+](Cc3cc(C)ccc3C)CC2)c(Cl)c1 ZINC000012714350 523926615 /nfs/dbraw/zinc/92/66/15/523926615.db2.gz DJQCVWNPEFABJM-UHFFFAOYSA-N 1 0 430.976 4.376 50 0 IIAARO COc1ccc(C[NH+]2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cc1C ZINC000012302675 524025227 /nfs/dbraw/zinc/02/52/27/524025227.db2.gz PJSGJCDZKKZHRB-UHFFFAOYSA-N 1 0 448.567 4.445 50 0 IIAARO CN(C)C(=O)c1nc2ccc(Cl)cn2c1C[NH2+]C[C@@H](c1ccccc1)N1CCCCC1 ZINC000020452932 524031897 /nfs/dbraw/zinc/03/18/97/524031897.db2.gz VSNMZBSHGDFQME-FQEVSTJZSA-N 1 0 439.991 4.006 50 0 IIAARO COc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3cc(F)ccc3F)C2)c(OC)c1 ZINC000012440758 524047985 /nfs/dbraw/zinc/04/79/85/524047985.db2.gz ZCOANTGMPCLEBU-QGZVFWFLSA-N 1 0 432.511 4.291 50 0 IIAARO Cc1ccc2oc(=O)c3cc(C(=O)Nc4ccccc4N4CC[NH+](C)CC4)sc3c2c1 ZINC000020286378 524087567 /nfs/dbraw/zinc/08/75/67/524087567.db2.gz UQCOMUATWDOXNP-UHFFFAOYSA-N 1 0 433.533 4.320 50 0 IIAARO Cc1ccc(C)c(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc3nccnc32)c1 ZINC000022735944 524163598 /nfs/dbraw/zinc/16/35/98/524163598.db2.gz USSMRDSIOVMQFZ-UHFFFAOYSA-N 1 0 425.540 4.102 50 0 IIAARO COc1ccc(Cc2nc3ccc(C(=O)N4CCC[C@H](C[NH+]5CCCC5)C4)cc3o2)cc1 ZINC000012385201 524166664 /nfs/dbraw/zinc/16/66/64/524166664.db2.gz VJGBQIQWIIUKMG-HXUWFJFHSA-N 1 0 433.552 4.375 50 0 IIAARO COc1ccc(Cc2noc(CN(C)CC3([NH+]4CCCCC4)CCCCC3)n2)cc1OC ZINC000023373000 524171474 /nfs/dbraw/zinc/17/14/74/524171474.db2.gz MZEMNJBEAVHELW-UHFFFAOYSA-N 1 0 442.604 4.298 50 0 IIAARO COc1ccccc1-n1cc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCC[N@H+]24)cn1 ZINC000012706958 524306130 /nfs/dbraw/zinc/30/61/30/524306130.db2.gz XZVDFZDEICRLJJ-DPPGTGKWSA-N 1 0 442.563 4.127 50 0 IIAARO COc1ccccc1CN1C(=O)c2ccccc2[C@H]1C(=O)NCCC[N@H+]1[C@H](C)CCC[C@@H]1C ZINC000020686630 524446350 /nfs/dbraw/zinc/44/63/50/524446350.db2.gz CWBVYSVMGATHOX-DFIYOIEZSA-N 1 0 449.595 4.162 50 0 IIAARO COc1ccccc1CNC(=O)C1CC[NH+](Cc2nc(-c3ccccc3C)oc2C)CC1 ZINC000021367882 524459375 /nfs/dbraw/zinc/45/93/75/524459375.db2.gz CUJHGJMFNYJPDA-UHFFFAOYSA-N 1 0 433.552 4.495 50 0 IIAARO C[C@@H](CCn1cccn1)[NH+]1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 ZINC000012455328 524549503 /nfs/dbraw/zinc/54/95/03/524549503.db2.gz PRHAQUOAPVYFPZ-IBGZPJMESA-N 1 0 445.007 4.485 50 0 IIAARO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)N(C)[C@H](C)c2ccncn2)c1 ZINC000012387431 524926143 /nfs/dbraw/zinc/92/61/43/524926143.db2.gz DITUPSMNFMXFRU-GOSISDBHSA-N 1 0 438.572 4.104 50 0 IIAARO C[C@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)c1cccc(Cl)c1 ZINC000012796052 525304706 /nfs/dbraw/zinc/30/47/06/525304706.db2.gz CWNKNHHGRJVXRD-YVEFUNNKSA-N 1 0 425.838 4.297 50 0 IIAARO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccc(CNC(=O)c3cccc(NC(=O)[C@H]4CCCO4)c3)cc2)C1 ZINC000252457195 525384908 /nfs/dbraw/zinc/38/49/08/525384908.db2.gz MDKPLYDOFXURCF-OHUGHZGNSA-N 1 0 449.595 4.212 50 0 IIAARO Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)NCCCN1CC[NH+](C2CCCCC2)CC1 ZINC000020486841 525399959 /nfs/dbraw/zinc/39/99/59/525399959.db2.gz VMPBIZZHCIJGAS-UHFFFAOYSA-N 1 0 426.580 4.199 50 0 IIAARO COc1cccc(-n2cc(C(=O)NCCC[N@H+]3[C@H](C)CCC[C@@H]3C)c3ccccc3c2=O)c1 ZINC000020904530 525750577 /nfs/dbraw/zinc/75/05/77/525750577.db2.gz NOFYPZKLSMATRJ-BGYRXZFFSA-N 1 0 447.579 4.382 50 0 IIAARO Cc1c(Nc2ccc(C[NH2+]C[C@H](c3ccco3)N(C)C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000022925212 525879262 /nfs/dbraw/zinc/87/92/62/525879262.db2.gz XMXPSYSDLCEOEW-HSZRJFAPSA-N 1 0 445.567 4.214 50 0 IIAARO Cc1ccc(-n2ncc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2-n2cccc2)cc1 ZINC000015681297 525932621 /nfs/dbraw/zinc/93/26/21/525932621.db2.gz ROQRQVKLKOAOJR-UHFFFAOYSA-N 1 0 439.563 4.366 50 0 IIAARO Cc1cnccc1CNC(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012303758 526234591 /nfs/dbraw/zinc/23/45/91/526234591.db2.gz LORMBQAQOSDUNW-UHFFFAOYSA-N 1 0 429.564 4.406 50 0 IIAARO O=C(NCC[N@@H+]1CCC[C@@H](c2ccccc2)C1)c1cc(COc2ccc(F)c(F)c2)on1 ZINC000012300956 526311584 /nfs/dbraw/zinc/31/15/84/526311584.db2.gz RCYRDBASDLOGJW-GOSISDBHSA-N 1 0 441.478 4.141 50 0 IIAARO O=C(CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1ccc2nsnc2c1 ZINC000020601064 526495864 /nfs/dbraw/zinc/49/58/64/526495864.db2.gz KIGKFIBOKCBLJG-DEOSSOPVSA-N 1 0 444.560 4.334 50 0 IIAARO O=C(CC[C@H]1CCC[N@H+](CCCc2ccccc2)C1)N1CCN(Cc2ccccc2)CC1 ZINC000020450824 526569756 /nfs/dbraw/zinc/56/97/56/526569756.db2.gz GYOBSGHUCWVBFJ-HHHXNRCGSA-N 1 0 433.640 4.456 50 0 IIAARO O=C(NC[C@H]1CCC[N@H+](Cc2cnc(-c3ccccc3)s2)C1)c1[nH]nc2ccccc21 ZINC000012443433 526595172 /nfs/dbraw/zinc/59/51/72/526595172.db2.gz YQDBZWUURZJLCN-QGZVFWFLSA-N 1 0 431.565 4.328 50 0 IIAARO O=C(CCc1ccco1)N(C[C@@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012438664 526618054 /nfs/dbraw/zinc/61/80/54/526618054.db2.gz CSMJEHXPOCQQSB-SANMLTNESA-N 1 0 436.596 4.099 50 0 IIAARO O=C(CCc1ccco1)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000015079677 526618067 /nfs/dbraw/zinc/61/80/67/526618067.db2.gz WTQNXZPYVMZAKP-QHCPKHFHSA-N 1 0 428.548 4.271 50 0 IIAARO O=S(=O)(c1cc(Cl)ccc1Cl)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000012428508 527265393 /nfs/dbraw/zinc/26/53/93/527265393.db2.gz DFHQTAJVVFIBOG-UHFFFAOYSA-N 1 0 429.413 4.269 50 0 IIAARO O=C(Cc1ccsc1)N(C[C@@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012753603 527316362 /nfs/dbraw/zinc/31/63/62/527316362.db2.gz FDUAKJUGDYLXLR-VWLOTQADSA-N 1 0 438.637 4.178 50 0 IIAARO O=C(NCCCCC[NH+]1CCOCC1)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 ZINC000020598572 527642999 /nfs/dbraw/zinc/64/29/99/527642999.db2.gz LUIZJCPCOQELBA-UHFFFAOYSA-N 1 0 441.959 4.304 50 0 IIAARO O=C(NCCC[NH+]1CCCCC1)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)O2 ZINC000032983887 527664425 /nfs/dbraw/zinc/66/44/25/527664425.db2.gz JHFNUVVISOFHPC-CJLVFECKSA-N 1 0 439.943 4.318 50 0 IIAARO CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+](CC)CC)c1ccccc1[S@]2=O ZINC000013154571 535412565 /nfs/dbraw/zinc/41/25/65/535412565.db2.gz TYCOHDNYAYQQMC-SSEXGKCCSA-N 1 0 429.542 4.132 50 0 IIAARO COc1ccccc1N1CC[NH+](C2CCN(C(=O)c3cccc4ccccc43)CC2)CC1 ZINC000004703424 537068510 /nfs/dbraw/zinc/06/85/10/537068510.db2.gz SFKAPQSOGLVDOH-UHFFFAOYSA-N 1 0 429.564 4.275 50 0 IIAARO O=C(C1CCCC1)N1C[C@H](C[NH+]2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccccc2)C1 ZINC000034697676 555811259 /nfs/dbraw/zinc/81/12/59/555811259.db2.gz OXNOJVNGVJYKQR-OZXSUGGESA-N 1 0 435.587 4.380 50 0 IIAARO O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[C@H](c2ccccc2)C[N@H+](Cc2ccccc2)C1 ZINC000034711099 555824071 /nfs/dbraw/zinc/82/40/71/555824071.db2.gz CDVZHNAGNRTIEH-ZEQRLZLVSA-N 1 0 428.532 4.337 50 0 IIAARO C[NH+](C)CCNC(=O)c1csc(-c2ccc(OCc3ccc(Cl)cc3)cc2F)n1 ZINC000034713469 555826685 /nfs/dbraw/zinc/82/66/85/555826685.db2.gz FFCZZOGBKLCRAF-UHFFFAOYSA-N 1 0 433.936 4.473 50 0 IIAARO NC(=O)C1([NH+]2CCCCC2)CCN(c2nc(-c3ccc(Cl)cc3Cl)cs2)CC1 ZINC000002875276 555851776 /nfs/dbraw/zinc/85/17/76/555851776.db2.gz GQYHPZCTTANBRA-UHFFFAOYSA-N 1 0 439.412 4.427 50 0 IIAARO CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)C(=O)CC(C)(C)C ZINC000034814852 555911316 /nfs/dbraw/zinc/91/13/16/555911316.db2.gz QHHOBBURDLRMPS-UHFFFAOYSA-N 1 0 439.648 4.497 50 0 IIAARO CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CC[NH+](C(C)C)CC1)C(=O)CC ZINC000034835372 555913890 /nfs/dbraw/zinc/91/38/90/555913890.db2.gz KCIRGAXWRWXQMH-UHFFFAOYSA-N 1 0 443.611 4.253 50 0 IIAARO Cc1nn(-c2cccc(F)c2)c(N2CC[NH+](C)CC2)c1CN(CCC(C)C)C(=O)C(C)C ZINC000034834443 555913914 /nfs/dbraw/zinc/91/39/14/555913914.db2.gz QLQMHMXDGYDJSK-UHFFFAOYSA-N 1 0 443.611 4.102 50 0 IIAARO Cc1ccc(NC(=O)C2CC[NH+](C3CCN(C(=O)c4cccs4)CC3)CC2)cc1C ZINC000034912108 555919534 /nfs/dbraw/zinc/91/95/34/555919534.db2.gz SDPKWUFQKWXFSP-UHFFFAOYSA-N 1 0 425.598 4.320 50 0 IIAARO Fc1ccccc1COc1cccc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1 ZINC000009249989 556267400 /nfs/dbraw/zinc/26/74/00/556267400.db2.gz YFELPTWXFUKFJU-UHFFFAOYSA-N 1 0 435.528 4.262 50 0 IIAARO O=C(NCCCc1ccccc1)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000011666820 556346031 /nfs/dbraw/zinc/34/60/31/556346031.db2.gz KCGTYSLIMCQJKB-UHFFFAOYSA-N 1 0 429.564 4.488 50 0 IIAARO CC(C)n1cc(C(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](Cc3ccccc3F)CC2)cn1 ZINC000011814670 556357883 /nfs/dbraw/zinc/35/78/83/556357883.db2.gz YVGBYHVRIHXHGI-QHCPKHFHSA-N 1 0 442.579 4.137 50 0 IIAARO CCn1c(C[N@@H+]2CCC[C@@H](C(=O)Nc3ccc(-n4ccnc4C)cc3)C2)nc2ccccc21 ZINC000011819401 556361561 /nfs/dbraw/zinc/36/15/61/556361561.db2.gz HCFJMAKPFKTSKE-HXUWFJFHSA-N 1 0 442.567 4.401 50 0 IIAARO C[C@@H]([NH2+]C[C@H](c1cccs1)c1c[nH]c2ccccc21)C(=O)NCc1ccc2c(c1)OCO2 ZINC000014095869 556367508 /nfs/dbraw/zinc/36/75/08/556367508.db2.gz NFGOZURZMCJYTI-UZLBHIALSA-N 1 0 447.560 4.385 50 0 IIAARO O=C(Nc1ccnn1C1CC[NH+](C/C=C/c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2 ZINC000011880013 556372145 /nfs/dbraw/zinc/37/21/45/556372145.db2.gz ATWZAPKDYFSORR-OWOJBTEDSA-N 1 0 448.498 4.354 50 0 IIAARO CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000011909255 556374224 /nfs/dbraw/zinc/37/42/24/556374224.db2.gz BDDSGTDHYMFSNP-RUZDIDTESA-N 1 0 434.559 4.155 50 0 IIAARO O=C(CCC1CCN(c2ncccc2Cl)CC1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012056528 556394213 /nfs/dbraw/zinc/39/42/13/556394213.db2.gz BFLXJOWMIUWVGI-NRFANRHFSA-N 1 0 426.992 4.122 50 0 IIAARO COc1cc(C[NH+]2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)ccc1O ZINC000012091354 556402375 /nfs/dbraw/zinc/40/23/75/556402375.db2.gz PZRWXJZKCCPMAM-UHFFFAOYSA-N 1 0 448.567 4.396 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2c(C)onc2-c2c(F)cccc2Cl)[NH+](C)C)cc1 ZINC000014244159 556403772 /nfs/dbraw/zinc/40/37/72/556403772.db2.gz RMDFJDWSHIUQCL-SFHVURJKSA-N 1 0 431.895 4.484 50 0 IIAARO COc1cccc2c1OC1(CC[NH+](C)CC1)N1N=C(c3ccc(Br)cc3)C[C@@H]21 ZINC000012437293 556404387 /nfs/dbraw/zinc/40/43/87/556404387.db2.gz WIPDQHDZVLKHHF-IBGZPJMESA-N 1 0 442.357 4.423 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)[NH+](C)C)cc1OC ZINC000032622179 556409420 /nfs/dbraw/zinc/40/94/20/556409420.db2.gz ZSLXAKJAAPPSFQ-GOSISDBHSA-N 1 0 429.904 4.045 50 0 IIAARO CCCCOc1cccc(C(=O)NC[C@@H](c2ccc(Cl)cc2)N2CC[NH+](C)CC2)c1 ZINC000028287451 556447844 /nfs/dbraw/zinc/44/78/44/556447844.db2.gz VFYJOKMZSDQWIG-QHCPKHFHSA-N 1 0 429.992 4.237 50 0 IIAARO O=C(CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccnn1C1CCCC1 ZINC000028844197 556462430 /nfs/dbraw/zinc/46/24/30/556462430.db2.gz WEZUWXYICWEQFV-UHFFFAOYSA-N 1 0 435.494 4.168 50 0 IIAARO C/C(=C\c1ccccc1)C[N@H+]1CCc2nnc([C@H](C)NC(=O)CCc3ccccc3)n2CC1 ZINC000014963549 556465070 /nfs/dbraw/zinc/46/50/70/556465070.db2.gz CHFPCCGUJJPDDB-KGAYOUTBSA-N 1 0 443.595 4.050 50 0 IIAARO C[C@H]1CCC[N@H+](Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N2CCCC2)C1 ZINC000014969731 556466778 /nfs/dbraw/zinc/46/67/78/556466778.db2.gz HIHWBVSTWFUZIB-IBGZPJMESA-N 1 0 436.552 4.315 50 0 IIAARO Cc1cc(C[NH2+][C@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)on1 ZINC000015006566 556481926 /nfs/dbraw/zinc/48/19/26/556481926.db2.gz NEIOKCHFVSFPCJ-SFHVURJKSA-N 1 0 434.565 4.034 50 0 IIAARO CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000029787174 556482533 /nfs/dbraw/zinc/48/25/33/556482533.db2.gz BBBWWLKVJYUEMC-HXUWFJFHSA-N 1 0 447.689 4.261 50 0 IIAARO Cc1ccc([C@@H](CNC(=O)COc2ccc(Br)cc2)[NH+]2CCC(C)CC2)o1 ZINC000015860286 556558434 /nfs/dbraw/zinc/55/84/34/556558434.db2.gz BPAIWCSHEBDAMH-LJQANCHMSA-N 1 0 435.362 4.319 50 0 IIAARO C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000248006206 556655671 /nfs/dbraw/zinc/65/56/71/556655671.db2.gz ONHKFYKOVFBFCW-LPHOPBHVSA-N 1 0 437.565 4.424 50 0 IIAARO COc1ccc(CC[NH+]2CCC(C[N@H+](C)Cc3cc(Cl)c(O)c(OC)c3)CC2)cc1 ZINC000011813062 556658183 /nfs/dbraw/zinc/65/81/83/556658183.db2.gz DJWISZYNNRCGGR-UHFFFAOYSA-N 1 0 432.992 4.449 50 0 IIAARO COc1ccc(CNC(=O)[C@H]2CCC[N@H+](Cc3nc(-c4cccc(C)c4)oc3C)C2)cc1 ZINC000013574583 556698344 /nfs/dbraw/zinc/69/83/44/556698344.db2.gz FEGIRYMCKCJPBY-QFIPXVFZSA-N 1 0 433.552 4.495 50 0 IIAARO CCOc1ccccc1Oc1ccc(CNC(=O)NCCC[N@@H+]2CCCC[C@H]2C)cn1 ZINC000058155737 556762539 /nfs/dbraw/zinc/76/25/39/556762539.db2.gz RYXYZZCCHGBDTN-LJQANCHMSA-N 1 0 426.561 4.336 50 0 IIAARO CC[NH+](CC)CCN(CC(C)C)C(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C ZINC000061913514 556762792 /nfs/dbraw/zinc/76/27/92/556762792.db2.gz YJCGDPQUUNRTSZ-UHFFFAOYSA-N 1 0 425.499 4.035 50 0 IIAARO Cc1ccccc1C(=O)NCCC(=O)N1CCC[C@@H]1[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058247319 556775466 /nfs/dbraw/zinc/77/54/66/556775466.db2.gz YHGUMOYCEQJFHK-UKILVPOCSA-N 1 0 433.596 4.018 50 0 IIAARO Cc1ccccc1C(=O)NCCC(=O)N1CCC[C@H]1[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058247317 556775577 /nfs/dbraw/zinc/77/55/77/556775577.db2.gz YHGUMOYCEQJFHK-NOZRDPDXSA-N 1 0 433.596 4.018 50 0 IIAARO O=C(CCC(=O)c1ccc2c(c1)CCCC2)NCCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000059580303 556802611 /nfs/dbraw/zinc/80/26/11/556802611.db2.gz GUAJONNEXWHAPP-UHFFFAOYSA-N 1 0 447.623 4.247 50 0 IIAARO O=C(NCc1cccc(F)c1F)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000019608157 556831313 /nfs/dbraw/zinc/83/13/13/556831313.db2.gz SBKGJJTWYRUODS-UHFFFAOYSA-N 1 0 437.490 4.333 50 0 IIAARO CC(C)Cn1c2ccccc2nc(-c2ccc(C(=O)NCC[NH+]3CCCCCC3)cc2)c1=O ZINC000033171815 556882563 /nfs/dbraw/zinc/88/25/63/556882563.db2.gz IDRLNWWAMYETTE-UHFFFAOYSA-N 1 0 446.595 4.325 50 0 IIAARO O=c1c2c(ncn1Cc1ccccn1)sc1c2CC[C@@H]([NH2+]Cc2ccccc2Cl)C1 ZINC000019799426 556917054 /nfs/dbraw/zinc/91/70/54/556917054.db2.gz VASYEMSTTHDVSN-MRXNPFEDSA-N 1 0 436.968 4.202 50 0 IIAARO COc1ccc([C@H](CN/C=C2\c3ccccc3C(=O)N(c3ccccc3)C2=O)[NH+](C)C)cc1 ZINC000019820067 556923343 /nfs/dbraw/zinc/92/33/43/556923343.db2.gz MQRUVRMVFGJHNM-NJXRFNICSA-N 1 0 441.531 4.116 50 0 IIAARO Cc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(OCc4ccccc4)cc3)CC2)cc1 ZINC000019898680 556941101 /nfs/dbraw/zinc/94/11/01/556941101.db2.gz HPKOJUGXENTGRX-VWLOTQADSA-N 1 0 432.564 4.136 50 0 IIAARO Cc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(OCc4ccccc4)cc3)CC2)cc1 ZINC000019898679 556941130 /nfs/dbraw/zinc/94/11/30/556941130.db2.gz HPKOJUGXENTGRX-RUZDIDTESA-N 1 0 432.564 4.136 50 0 IIAARO C[NH+](C)CCCN1C(=S)N=NC1c1ccc(COc2ccc(Br)cc2)o1 ZINC000020028572 556967572 /nfs/dbraw/zinc/96/75/72/556967572.db2.gz PITQOAXRECFMDX-UHFFFAOYSA-N 1 0 437.363 4.120 50 0 IIAARO O=C(C1CC[NH+](Cc2ccccc2Cl)CC1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000020102753 556980700 /nfs/dbraw/zinc/98/07/00/556980700.db2.gz SCSDUZKMOMBOEI-RMKNXTFCSA-N 1 0 438.015 4.410 50 0 IIAARO COc1ccc2nc(N3CCC(C(=O)NCCC[NH+]4C[C@H](C)C[C@@H](C)C4)CC3)sc2c1 ZINC000020113888 556987142 /nfs/dbraw/zinc/98/71/42/556987142.db2.gz LOYBMXUXHHBUOP-QZTJIDSGSA-N 1 0 444.645 4.006 50 0 IIAARO O[C@H](COc1ccc2cc(Br)ccc2c1)C[NH+]1CCN(c2ccccc2)CC1 ZINC000020325250 557007958 /nfs/dbraw/zinc/00/79/58/557007958.db2.gz YGOFNQBBGPAPKB-QFIPXVFZSA-N 1 0 441.369 4.164 50 0 IIAARO CC[NH+]1CCN(c2nc3c(cnn3-c3ccccc3)c(Nc3cc(C)cc(C)c3)n2)CC1 ZINC000017288682 557045558 /nfs/dbraw/zinc/04/55/58/557045558.db2.gz HOPUKCYPHZCVFE-UHFFFAOYSA-N 1 0 427.556 4.318 50 0 IIAARO O=C(C1CCN(c2ncnc3c4ccccc4oc32)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000033290444 557068844 /nfs/dbraw/zinc/06/88/44/557068844.db2.gz WWKMCERIYCBXTF-UHFFFAOYSA-N 1 0 447.583 4.069 50 0 IIAARO c1csc([C@@H](C[NH2+]Cc2cn(-c3ccccc3)nc2-c2cccnc2)N2CCOCC2)c1 ZINC000023257813 557080289 /nfs/dbraw/zinc/08/02/89/557080289.db2.gz QDEKDXQRXZMUNP-HSZRJFAPSA-N 1 0 445.592 4.159 50 0 IIAARO O=C(c1ccc2c3c(cccc31)CC2)[C@@H]1CCC[N@H+](Cc2cnc(N3CCOCC3)s2)C1 ZINC000023339697 557085535 /nfs/dbraw/zinc/08/55/35/557085535.db2.gz LBSKZTXUDXMPBZ-HXUWFJFHSA-N 1 0 447.604 4.326 50 0 IIAARO Cc1c(C[N@H+]2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)c(=O)n(-c2ccccc2)n1C ZINC000023339363 557085689 /nfs/dbraw/zinc/08/56/89/557085689.db2.gz XDZZASQZPMEHDP-JOCHJYFZSA-N 1 0 447.579 4.367 50 0 IIAARO CC[N@@H+]1CCC[C@H](N2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)C1 ZINC000023359882 557087310 /nfs/dbraw/zinc/08/73/10/557087310.db2.gz UUSXBMHOJNAKPE-FQEVSTJZSA-N 1 0 434.024 4.294 50 0 IIAARO CCc1ccc(-c2noc(CCC(=O)NC[C@H](c3ccc(OC)cc3)[NH+]3CCCC3)n2)cc1 ZINC000023392047 557090274 /nfs/dbraw/zinc/09/02/74/557090274.db2.gz FJUIAVVDMOINAF-HSZRJFAPSA-N 1 0 448.567 4.194 50 0 IIAARO Cc1ccc([C@@H](CN2CCOCC2)[NH2+]CC(=O)N(Cc2ccco2)C2=CCCCC2)cc1 ZINC000023473066 557093496 /nfs/dbraw/zinc/09/34/96/557093496.db2.gz NPVBOPAYCCHBAB-RUZDIDTESA-N 1 0 437.584 4.038 50 0 IIAARO CC[NH+]1CCN(c2nc3c(cnn3-c3ccccc3)c(Nc3ccc(Cl)cc3)n2)CC1 ZINC000024023489 557131957 /nfs/dbraw/zinc/13/19/57/557131957.db2.gz UIHKDMYWSOWVGG-UHFFFAOYSA-N 1 0 433.947 4.354 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)NCc1ccc(NC(=O)c2ccco2)cc1)c1ccccc1 ZINC000011552526 557183645 /nfs/dbraw/zinc/18/36/45/557183645.db2.gz MOHPFQFFJSPRCC-QFIPXVFZSA-N 1 0 434.540 4.414 50 0 IIAARO COc1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4cccc(Cl)c4)c(O)c23)cc1 ZINC000100836895 557191127 /nfs/dbraw/zinc/19/11/27/557191127.db2.gz IPKXEGBMKUGFHF-IRLDBZIGSA-N 1 0 431.879 4.131 50 0 IIAARO O=C(c1c[nH]c2ccccc12)[C@H](O)[C@@H](c1ccccc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000096822482 557205630 /nfs/dbraw/zinc/20/56/30/557205630.db2.gz LLVJIEHGRJCBLN-XNMGPUDCSA-N 1 0 425.532 4.275 50 0 IIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cccc(OC)c1 ZINC000011614735 557211308 /nfs/dbraw/zinc/21/13/08/557211308.db2.gz MJDQLWAGUHJZLD-QHCPKHFHSA-N 1 0 434.536 4.387 50 0 IIAARO C[NH+](C)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000011615418 557211485 /nfs/dbraw/zinc/21/14/85/557211485.db2.gz LXYZDUNNJRMHSC-SFHVURJKSA-N 1 0 435.282 4.346 50 0 IIAARO O=C(N[C@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)c1ccccc1)c1cccs1 ZINC000025527747 557213098 /nfs/dbraw/zinc/21/30/98/557213098.db2.gz VNAUQCVWSDUZQP-QHCPKHFHSA-N 1 0 433.577 4.000 50 0 IIAARO O=C(C1=C2C(O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCCN12)c1ccc(Cl)cc1 ZINC000101228216 557263831 /nfs/dbraw/zinc/26/38/31/557263831.db2.gz WFQRJRRHQJBZPQ-AFXVXQJMSA-N 1 0 444.918 4.328 50 0 IIAARO Cc1ccc(N2C(=O)C[C@@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000100817220 557276644 /nfs/dbraw/zinc/27/66/44/557276644.db2.gz KKOLPWNHOANHJE-RUZDIDTESA-N 1 0 439.559 4.034 50 0 IIAARO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=S)NC(C)C)[N@H+](Cc1cccc(C)c1)CC2 ZINC000103051992 557417021 /nfs/dbraw/zinc/41/70/21/557417021.db2.gz GUGWXKDUQGFROS-MHECFPHRSA-N 1 0 441.641 4.373 50 0 IIAARO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O ZINC000103333547 557434062 /nfs/dbraw/zinc/43/40/62/557434062.db2.gz RYGOEUQVJYQQQX-NOZRDPDXSA-N 1 0 426.516 4.145 50 0 IIAARO O=C(NCc1ccc(F)cc1)[C@H]1Cc2ccccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000104919853 557465820 /nfs/dbraw/zinc/46/58/20/557465820.db2.gz NOLLZUXNQXRROR-AZGAKELHSA-N 1 0 429.539 4.005 50 0 IIAARO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@H](CC(=O)[C@H]5CC(=O)CC[C@@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000105539966 557507361 /nfs/dbraw/zinc/50/73/61/557507361.db2.gz HIDAYMRWVVNXAO-CZQPNKPSSA-N 1 0 427.629 4.095 50 0 biogenic IIAARO CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000106536229 557529808 /nfs/dbraw/zinc/52/98/08/557529808.db2.gz IRFGYOQMQZJKTO-UAFMIMERSA-N 1 0 427.287 4.098 50 0 IIAARO COC[C@H](CCCNC(=O)OC(C)(C)C)[NH2+][C@@H]1CCN(c2ccc(C(F)(F)F)cc2)C1 ZINC000225633180 557754809 /nfs/dbraw/zinc/75/48/09/557754809.db2.gz NEGZSWKQGPVOFX-MSOLQXFVSA-N 1 0 445.526 4.194 50 0 IIAARO COC[C@H](CCCNC(=O)OC(C)(C)C)[NH2+][C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1 ZINC000225633240 557754827 /nfs/dbraw/zinc/75/48/27/557754827.db2.gz NEGZSWKQGPVOFX-ROUUACIJSA-N 1 0 445.526 4.194 50 0 IIAARO CCC[NH+]1CCN(CCCNC(=O)c2cc3c(s2)c2ccccc2nc3Cl)CC1 ZINC000020286190 563024408 /nfs/dbraw/zinc/02/44/08/563024408.db2.gz FTCPBXODDBYZQY-UHFFFAOYSA-N 1 0 431.005 4.250 50 0 IIAARO O=C(Cc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2c[nH]nc2-c2ccccc2)CC1 ZINC000012301314 568612962 /nfs/dbraw/zinc/61/29/62/568612962.db2.gz DXRAMNYLSVCOBI-UHFFFAOYSA-N 1 0 440.551 4.292 50 0 IIAARO COc1ccc([C@@H]2[C@H](C[NH+]3CCN(c4ccccc4F)CC3)C(=O)N2c2ccccc2)cc1 ZINC000052525187 568658205 /nfs/dbraw/zinc/65/82/05/568658205.db2.gz GZYMWERPYIBWDE-JYFHCDHNSA-N 1 0 445.538 4.361 50 0 IIAARO CSc1ccccc1C[NH+]1CCC(CNC(=O)C(=O)Nc2cccc(Cl)c2C)CC1 ZINC000043942576 568743669 /nfs/dbraw/zinc/74/36/69/568743669.db2.gz RALTYXLXIPKHKK-UHFFFAOYSA-N 1 0 446.016 4.337 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1c2cc(C)cc1C ZINC000016027303 568864843 /nfs/dbraw/zinc/86/48/43/568864843.db2.gz VPBLXOLTDCARML-READRUSDSA-N 1 0 439.943 4.236 50 0 IIAARO Cc1ccc(C)c(C[NH+]2CCC(CNC(=O)c3nc(-c4ccc(N(C)C)cc4)no3)CC2)c1 ZINC000064606112 568939839 /nfs/dbraw/zinc/93/98/39/568939839.db2.gz MYLAPGWOIWQBCS-UHFFFAOYSA-N 1 0 447.583 4.061 50 0 IIAARO COc1ccc(C[N@@H+](Cc2ccc(F)cc2)C[C@@H](O)COc2ccccc2)cc1OC ZINC000036095988 568951641 /nfs/dbraw/zinc/95/16/41/568951641.db2.gz RPIRPYWJKQKOGA-JOCHJYFZSA-N 1 0 425.500 4.285 50 0 IIAARO COc1ccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H](O)COCc2ccccc2)cc1 ZINC000036102306 568952732 /nfs/dbraw/zinc/95/27/32/568952732.db2.gz NXSWIEPEWREQHE-QHCPKHFHSA-N 1 0 435.520 4.004 50 0 IIAARO O=C(NCc1ccco1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000169678694 568989889 /nfs/dbraw/zinc/98/98/89/568989889.db2.gz DKNUMTGHKPSIRT-IRLDBZIGSA-N 1 0 447.501 4.220 50 0 IIAARO Cc1ccccc1C1=NO[C@H](C[N@@H+](Cc2ccccc2)C[C@@H](O)COc2ccccc2)C1 ZINC000169679005 568990148 /nfs/dbraw/zinc/99/01/48/568990148.db2.gz YFCYLQFKSYXUAZ-NOZRDPDXSA-N 1 0 430.548 4.430 50 0 IIAARO Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@H+](CCC(C)C)C[C@@H](C)O)cc1 ZINC000036309167 568995983 /nfs/dbraw/zinc/99/59/83/568995983.db2.gz UFQXTZFKTJRBJN-NFBKMPQASA-N 1 0 444.641 4.290 50 0 IIAARO CC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)CC(C)C ZINC000036309560 568996320 /nfs/dbraw/zinc/99/63/20/568996320.db2.gz KFBPRVOSTGVXRB-KNQAVFIVSA-N 1 0 448.604 4.121 50 0 IIAARO COc1ccc(C(=O)N(CC[NH+](C)C)Cc2c(-c3ccccc3)noc2N2CCCC2)cc1 ZINC000036312424 568997542 /nfs/dbraw/zinc/99/75/42/568997542.db2.gz LHFXSUMZGXSHNV-UHFFFAOYSA-N 1 0 448.567 4.154 50 0 IIAARO CCc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@@H](O)CC)CC2)c1Cc1ccccc1F ZINC000036340839 569078497 /nfs/dbraw/zinc/07/84/97/569078497.db2.gz RJBNOVHUQRPYRC-QFIPXVFZSA-N 1 0 448.586 4.329 50 0 IIAARO COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C(=O)C[NH+]2CCC(C)CC2)c(OC)c1 ZINC000036344183 569080021 /nfs/dbraw/zinc/08/00/21/569080021.db2.gz KMIMKWUCTJFIOD-HSZRJFAPSA-N 1 0 439.531 4.253 50 0 IIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F)C[C@H](O)COC ZINC000036346611 569081359 /nfs/dbraw/zinc/08/13/59/569081359.db2.gz VNXVZEIYYQESOH-FQEVSTJZSA-N 1 0 445.510 4.471 50 0 IIAARO Cc1ccc2c(cc(NC(=O)C3CCC3)cc2C(=O)N2CC[NH+](C3CCCCC3)CC2)n1 ZINC000065136097 569110271 /nfs/dbraw/zinc/11/02/71/569110271.db2.gz OEDRUPYPUCXUPL-UHFFFAOYSA-N 1 0 434.584 4.372 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cccc2c1CCN2C(=O)c1ccccc1 ZINC000065210005 569116586 /nfs/dbraw/zinc/11/65/86/569116586.db2.gz GIMIXLWTHFVZFR-UHFFFAOYSA-N 1 0 439.559 4.284 50 0 IIAARO C[N@H+](CCCNCc1cccn1-c1nnc(N2CCCCCC2)s1)C1CCCCC1 ZINC000007002153 569117458 /nfs/dbraw/zinc/11/74/58/569117458.db2.gz QDAWOTSFUHQOOY-UHFFFAOYSA-N 1 0 430.666 4.453 50 0 IIAARO O=C(c1cccc(N2CC[NH2+][C@H](c3ccccc3)C2)n1)N1CCC(Cc2ccccc2)CC1 ZINC000065256245 569123221 /nfs/dbraw/zinc/12/32/21/569123221.db2.gz JRMKPUJZMCOFDG-SANMLTNESA-N 1 0 440.591 4.327 50 0 IIAARO COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)C[NH+]2CCC(C)CC2)cc1OC ZINC000007446732 569140392 /nfs/dbraw/zinc/14/03/92/569140392.db2.gz IPNGLPSFWFFTJI-IBGZPJMESA-N 1 0 427.570 4.175 50 0 IIAARO COc1cc(C(C)=O)ccc1OC[C@@H](O)C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000037210705 569140810 /nfs/dbraw/zinc/14/08/10/569140810.db2.gz VMSCUJJAWUUCAI-OALUTQOASA-N 1 0 440.565 4.127 50 0 IIAARO Cc1ccccc1C(=O)N(Cc1ccccc1)c1ccc(CC(=O)NCC[NH+](C)C)cc1 ZINC000037279284 569145406 /nfs/dbraw/zinc/14/54/06/569145406.db2.gz CSTCSCDQPPQZAE-UHFFFAOYSA-N 1 0 429.564 4.062 50 0 IIAARO Cc1ccc(C(=O)N(Cc2cccc(F)c2)c2ccc(CC(=O)NCC[NH+](C)C)cc2)cc1 ZINC000037279316 569145580 /nfs/dbraw/zinc/14/55/80/569145580.db2.gz OLBJFRIYXRBPRL-UHFFFAOYSA-N 1 0 447.554 4.201 50 0 IIAARO O=c1nc2n(nc1-c1ccccc1)C1(CC[NH+](Cc3ccccc3)CC1)Nc1ccccc1-2 ZINC000170620070 569147734 /nfs/dbraw/zinc/14/77/34/569147734.db2.gz NOPYTTRWPHUKRF-UHFFFAOYSA-N 1 0 435.531 4.347 50 0 IIAARO CC1CC[NH+]([C@@H](CNC(=O)[C@@H]2CCCN2C(=O)C2CCCCC2)c2cccs2)CC1 ZINC000089929951 569167959 /nfs/dbraw/zinc/16/79/59/569167959.db2.gz ZUKLWBIQPNHTTL-SFTDATJTSA-N 1 0 431.646 4.209 50 0 IIAARO O[C@H](COc1cccc2ccccc21)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000017201200 569176039 /nfs/dbraw/zinc/17/60/39/569176039.db2.gz JFITTYXWDMGSKS-NRFANRHFSA-N 1 0 430.470 4.421 50 0 IIAARO Cc1cccc(-n2nc3nc(N4CC[NH+](C(C)C)CC4)nc(-c4cccc(F)c4)c3c2N)c1 ZINC000037375842 569185470 /nfs/dbraw/zinc/18/54/70/569185470.db2.gz JPLZSFFWFXABSW-UHFFFAOYSA-N 1 0 445.546 4.043 50 0 IIAARO O=C(CCC1CCCC1)N1CCC2(CC1)C[C@H]([NH+]1CCN(c3ccccc3)CC1)CCO2 ZINC000581819674 569211442 /nfs/dbraw/zinc/21/14/42/569211442.db2.gz AVDDFIBXRHADGI-RUZDIDTESA-N 1 0 439.644 4.319 50 0 IIAARO CO[C@@H](C)c1nc(CN2CCC[N@H+](CCC(=O)Nc3cccc(Cl)c3)CC2)cs1 ZINC000079053162 569323542 /nfs/dbraw/zinc/32/35/42/569323542.db2.gz ZBKKSPNZLDLTIY-INIZCTEOSA-N 1 0 437.009 4.040 50 0 IIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)NCc4ccc(OC)cc4)ccc3n2)CC1 ZINC000020153623 569353573 /nfs/dbraw/zinc/35/35/73/569353573.db2.gz XDVJNALNBMDLHC-UHFFFAOYSA-N 1 0 449.624 4.180 50 0 IIAARO COc1cccc(-c2nn(C)c3sc(C(=O)NCCC[NH+]4C[C@H](C)C[C@@H](C)C4)cc23)c1 ZINC000020233416 569357139 /nfs/dbraw/zinc/35/71/39/569357139.db2.gz XQAYBFFZXIWDBY-IAGOWNOFSA-N 1 0 440.613 4.408 50 0 IIAARO C[C@H](NC(=O)CCNc1ncc(C(F)(F)F)cc1Cl)[C@H]1CCC[N@@H+](C2CCC2)C1 ZINC000095469132 569371360 /nfs/dbraw/zinc/37/13/60/569371360.db2.gz WJBZKIMZARVSQZ-KBPBESRZSA-N 1 0 432.918 4.325 50 0 IIAARO COc1ccc(C[NH+]2CCC(NC(=O)CC3(n4cccc4)CCCCC3)CC2)cc1OC ZINC000095477411 569373263 /nfs/dbraw/zinc/37/32/63/569373263.db2.gz UPTVLAWVPGMZDQ-UHFFFAOYSA-N 1 0 439.600 4.336 50 0 IIAARO Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)[NH2+][C@@H](C)C[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000095945576 569375950 /nfs/dbraw/zinc/37/59/50/569375950.db2.gz NVLHNRBGXRTCBC-GRDNDAEWSA-N 1 0 448.530 4.127 50 0 IIAARO COc1ccc(Br)cc1CCC(=O)N1CC[C@@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000225685630 569407104 /nfs/dbraw/zinc/40/71/04/569407104.db2.gz NLWLIKKZPJCWHA-OAQYLSRUSA-N 1 0 443.385 4.050 50 0 IIAARO COc1ccc(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2Cl)cc1 ZINC000057099732 569429621 /nfs/dbraw/zinc/42/96/21/569429621.db2.gz VRKKVUUNLQWSCP-WVCKHHOPSA-N 1 0 441.959 4.467 50 0 IIAARO O=C(NCC[NH+]1CCCCCC1)c1cc(=O)n(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000003042533 569438530 /nfs/dbraw/zinc/43/85/30/569438530.db2.gz OYJHCNGILXYJNX-UHFFFAOYSA-N 1 0 437.971 4.309 50 0 IIAARO Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)[NH2+][C@@H](C)C[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000230251686 569440514 /nfs/dbraw/zinc/44/05/14/569440514.db2.gz NVLHNRBGXRTCBC-ZQIUZPCESA-N 1 0 448.530 4.127 50 0 IIAARO C[N@H+](CCCNC(=O)c1cccc(OCc2cn3ccccc3n2)c1)Cc1ccccc1 ZINC000058442781 569454838 /nfs/dbraw/zinc/45/48/38/569454838.db2.gz PZDMUEYAXFTKAN-UHFFFAOYSA-N 1 0 428.536 4.165 50 0 IIAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)C1(c2cccc(Cl)c2)CCCC1 ZINC000032243356 569460905 /nfs/dbraw/zinc/46/09/05/569460905.db2.gz QLUAQSCMNUWZSZ-UHFFFAOYSA-N 1 0 426.004 4.480 50 0 IIAARO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@@H](C)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000008770062 569475092 /nfs/dbraw/zinc/47/50/92/569475092.db2.gz DMOQECWMDNFMAS-QGZVFWFLSA-N 1 0 449.551 4.245 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cnn(-c2ccccc2)c1C(F)(F)F ZINC000040050920 569484287 /nfs/dbraw/zinc/48/42/87/569484287.db2.gz WGVCHNUZQZCMRY-UHFFFAOYSA-N 1 0 428.458 4.286 50 0 IIAARO COc1ccc([C@@H](CNC(=O)COc2ccc(Br)cc2)[NH+]2CCCCC2)cc1 ZINC000008916041 569485700 /nfs/dbraw/zinc/48/57/00/569485700.db2.gz MJIZZHCRNXLBLM-OAQYLSRUSA-N 1 0 447.373 4.180 50 0 IIAARO Cc1ccccc1C(=O)Nc1nc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cs1 ZINC000040355364 569499750 /nfs/dbraw/zinc/49/97/50/569499750.db2.gz NCDHRJCLRRFBAO-UHFFFAOYSA-N 1 0 434.565 4.098 50 0 IIAARO CCOc1ccc(CN(Cc2nc(C(=O)NC[C@H]3CCCO3)co2)[C@H](C)C(C)C)cc1 ZINC000245327523 569503695 /nfs/dbraw/zinc/50/36/95/569503695.db2.gz JYJXTTTUPQDWMQ-WIYYLYMNSA-N 1 0 429.561 4.029 50 0 IIAARO COC(=O)c1ccc(C(=O)N(CCC[NH+](C)C)c2nc3c(cccc3Cl)s2)cc1 ZINC000009151922 569507705 /nfs/dbraw/zinc/50/77/05/569507705.db2.gz MTYCGKGOTJDLKJ-UHFFFAOYSA-N 1 0 431.945 4.335 50 0 IIAARO CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000009174708 569509683 /nfs/dbraw/zinc/50/96/83/569509683.db2.gz FMFSFMXWXOTKBL-UHFFFAOYSA-N 1 0 430.526 4.065 50 0 IIAARO Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccccc1F)N(CCC[NH+](C)C)C3=O ZINC000009328238 569522836 /nfs/dbraw/zinc/52/28/36/569522836.db2.gz JGGWKCSKEDGHRA-FQEVSTJZSA-N 1 0 428.891 4.391 50 0 IIAARO CCCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009328262 569522845 /nfs/dbraw/zinc/52/28/45/569522845.db2.gz YCOQGTRYVXFBKM-QHCPKHFHSA-N 1 0 434.536 4.305 50 0 IIAARO COc1ccc(OCCC[NH+](CCCOc2ccc(OC)cc2)CCn2cccn2)cc1 ZINC000069979244 569526830 /nfs/dbraw/zinc/52/68/30/569526830.db2.gz VOMCDKMQVDVFNE-UHFFFAOYSA-N 1 0 439.556 4.141 50 0 IIAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1c2c(sc1-n1cccc1)CSCC2 ZINC000009449794 569536221 /nfs/dbraw/zinc/53/62/21/569536221.db2.gz YWSJNGFHSXJQRG-QGZVFWFLSA-N 1 0 427.595 4.488 50 0 IIAARO CCOc1ccc(CN(CCC[NH+](C)C)C(=S)NCCc2ccccc2)cc1OCC ZINC000009544354 569545991 /nfs/dbraw/zinc/54/59/91/569545991.db2.gz HEAZECRATWZTAK-UHFFFAOYSA-N 1 0 443.657 4.355 50 0 IIAARO CCOc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1 ZINC000009603850 569551781 /nfs/dbraw/zinc/55/17/81/569551781.db2.gz MUKDUDCJUWOTCD-UHFFFAOYSA-N 1 0 437.521 4.010 50 0 IIAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1 ZINC000009637222 569554768 /nfs/dbraw/zinc/55/47/68/569554768.db2.gz SUTFUBZGFAOFDR-UHFFFAOYSA-N 1 0 449.661 4.192 50 0 IIAARO O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000009666692 569557746 /nfs/dbraw/zinc/55/77/46/569557746.db2.gz GEMHUCABEUMTAQ-QHCPKHFHSA-N 1 0 432.520 4.233 50 0 IIAARO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)Cn3ccnc3)cc21 ZINC000009730893 569564523 /nfs/dbraw/zinc/56/45/23/569564523.db2.gz JZTROYPUBYNBEW-FQEVSTJZSA-N 1 0 433.508 4.060 50 0 IIAARO COc1cccc([C@H](CNC(=O)c2ccc(OCc3c(C)noc3C)cc2)[NH+]2CCCC2)c1 ZINC000010030569 569577347 /nfs/dbraw/zinc/57/73/47/569577347.db2.gz JJTMMQMRMHWYGZ-VWLOTQADSA-N 1 0 449.551 4.446 50 0 IIAARO COc1cccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000010233085 569579423 /nfs/dbraw/zinc/57/94/23/569579423.db2.gz FECVMEBFOJLBEN-OAQYLSRUSA-N 1 0 440.927 4.260 50 0 IIAARO Cc1ccc(C[NH+]2CCN(c3ncnc4c3cnn4Cc3ccc(Cl)cc3)CC2)cc1 ZINC000002520452 132254863 /nfs/dbraw/zinc/25/48/63/132254863.db2.gz WKTOSKRHRGHVJE-UHFFFAOYSA-N 1 0 432.959 4.159 50 0 IIAARO CC(C)[C@@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1ccc(F)cc1 ZINC000021317180 519798830 /nfs/dbraw/zinc/79/88/30/519798830.db2.gz LJMOKQCOGPFRGF-GHTZIAJQSA-N 1 0 437.437 4.419 50 0 IIAARO CC1(C)[C@@H]2C[C@H]1C(C[NH+]1CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC1)=CC2 ZINC000012481498 520644703 /nfs/dbraw/zinc/64/47/03/520644703.db2.gz GLCIADYKKFRAQP-FPOVZHCZSA-N 1 0 448.567 4.493 50 0 IIAARO CC[N@H+](CCCNS(=O)(=O)c1cc(-c2cc(C)no2)ccc1C)Cc1ccccc1 ZINC000015942771 521022044 /nfs/dbraw/zinc/02/20/44/521022044.db2.gz LRIFMSZLSSBYOD-UHFFFAOYSA-N 1 0 427.570 4.149 50 0 IIAARO CC1CC[NH+]([C@H](CNC(=O)CNC(=O)Cc2cccc3ccccc32)c2cccs2)CC1 ZINC000012816819 521035247 /nfs/dbraw/zinc/03/52/47/521035247.db2.gz CSHLYFWSWTYUOA-HSZRJFAPSA-N 1 0 449.620 4.149 50 0 IIAARO CCN(C[C@@H]1CCC[N@H+](CCc2cccc(F)c2)C1)C(=O)c1ccc(C(=O)OC)cc1 ZINC000012092447 521220087 /nfs/dbraw/zinc/22/00/87/521220087.db2.gz KJBRRHNBDKRETL-HXUWFJFHSA-N 1 0 426.532 4.029 50 0 IIAARO CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CNCC[NH+](CC)CC ZINC000022917244 521370249 /nfs/dbraw/zinc/37/02/49/521370249.db2.gz PALABAGUCGTJRB-UHFFFAOYSA-N 1 0 437.993 4.115 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)CN[C@@H](c3cccs3)c3ccccc3)cc2)CC1 ZINC000012642274 521698068 /nfs/dbraw/zinc/69/80/68/521698068.db2.gz YLFBCUHOPWJTDE-RUZDIDTESA-N 1 0 434.609 4.208 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)CSc3nccn3-c3cc(C)ccc3C)cc2)CC1 ZINC000012732773 521698626 /nfs/dbraw/zinc/69/86/26/521698626.db2.gz MADZEWWVOZNDLU-UHFFFAOYSA-N 1 0 449.624 4.362 50 0 IIAARO CN(C)c1ccc(NC(=O)CC(C)(C)C)cc1CN(CC[NH+](C)C)C(=O)c1cccs1 ZINC000035945302 521749865 /nfs/dbraw/zinc/74/98/65/521749865.db2.gz FHUSFEHWRKHBJW-UHFFFAOYSA-N 1 0 444.645 4.393 50 0 IIAARO COc1cc(-c2n[nH]cc2C[N@@H+]2CCCC[C@@H]2CCn2ccnc2C)cc(OC)c1OC ZINC000012437413 521900245 /nfs/dbraw/zinc/90/02/45/521900245.db2.gz GWAOYTHVBQTDQB-HXUWFJFHSA-N 1 0 439.560 4.052 50 0 IIAARO C[NH+](C)[C@@H](CNC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1cccc(F)c1 ZINC000022682350 522022720 /nfs/dbraw/zinc/02/27/20/522022720.db2.gz RKSHFZLFWRXXDW-SFHVURJKSA-N 1 0 426.513 4.358 50 0 IIAARO COc1cc(C(=O)N(CCC[NH+](C)C)c2nc3ccc(F)cc3s2)cc(OC)c1OC ZINC000012140923 522063648 /nfs/dbraw/zinc/06/36/48/522063648.db2.gz XKISYFBGJRTQFT-UHFFFAOYSA-N 1 0 447.532 4.060 50 0 IIAARO COc1cc(OC)c(OC)cc1CNC(=O)C[N@H+](Cc1ccc(F)cc1)C1CCCCC1 ZINC000012818907 522825315 /nfs/dbraw/zinc/82/53/15/522825315.db2.gz WAOOXCJWYMESLK-UHFFFAOYSA-N 1 0 444.547 4.303 50 0 IIAARO COc1cc(OC)cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCC[N@H+]24)c1 ZINC000012443474 522881246 /nfs/dbraw/zinc/88/12/46/522881246.db2.gz LFHGHLVYMWZJIP-OEOAZWSVSA-N 1 0 426.944 4.295 50 0 IIAARO CCn1c(C[NH2+][C@@H](C)c2cccs2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000012547190 523196095 /nfs/dbraw/zinc/19/60/95/523196095.db2.gz VFHMYXXRMWZXLV-INIZCTEOSA-N 1 0 432.615 4.143 50 0 IIAARO CN(Cc1ccccc1C[NH+]1CCCC1)C(=O)[C@@H]1CCC(=O)N(CC2CCCCC2)C1 ZINC000012712973 523360424 /nfs/dbraw/zinc/36/04/24/523360424.db2.gz YTIDRDRBMJMXCW-XMMPIXPASA-N 1 0 425.617 4.060 50 0 IIAARO CCn1cc(C[NH+]2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c2ccccc21 ZINC000035562287 523370000 /nfs/dbraw/zinc/37/00/00/523370000.db2.gz BPFYCLNIVYOQFR-UHFFFAOYSA-N 1 0 448.586 4.361 50 0 IIAARO C[N@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)COc2ccccc2)CC1 ZINC000012152231 523417473 /nfs/dbraw/zinc/41/74/73/523417473.db2.gz ALTAIULUHICPRB-HHHXNRCGSA-N 1 0 443.591 4.442 50 0 IIAARO COCCN(CC1CC[NH+](Cc2ccccc2F)CC1)C(=O)CCc1ccccc1OC ZINC000012298199 523688098 /nfs/dbraw/zinc/68/80/98/523688098.db2.gz VUUUBUVLBYUYEP-UHFFFAOYSA-N 1 0 442.575 4.154 50 0 IIAARO COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1OC1CC[NH+](C(C)C)CC1 ZINC000012431842 523702334 /nfs/dbraw/zinc/70/23/34/523702334.db2.gz OUDCAILZNKDJAY-UHFFFAOYSA-N 1 0 435.568 4.401 50 0 IIAARO COc1ccc(C[NH+]2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)cc1C ZINC000012712081 524025318 /nfs/dbraw/zinc/02/53/18/524025318.db2.gz OZWCOIALNOIWAE-RUZDIDTESA-N 1 0 448.567 4.363 50 0 IIAARO CCc1ccc([C@@H](CNC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)[NH+](C)C)cc1 ZINC000012778059 524029658 /nfs/dbraw/zinc/02/96/58/524029658.db2.gz DHQBEAIENRRPST-FGZHOGPDSA-N 1 0 429.992 4.076 50 0 IIAARO COc1ccc(C[NH2+][C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccc(Cl)cc3)C2)c(C)c1C ZINC000020998437 524086852 /nfs/dbraw/zinc/08/68/52/524086852.db2.gz PMXMSZCYBXBVPT-PKTZIBPZSA-N 1 0 444.019 4.223 50 0 IIAARO COc1ccccc1-n1cc(C[N@@H+]2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)cn1 ZINC000012759700 524303884 /nfs/dbraw/zinc/30/38/84/524303884.db2.gz ZCDNLBXMJAWGQF-XMMPIXPASA-N 1 0 425.960 4.352 50 0 IIAARO C[C@@H](CCc1ccc(O)cc1)[NH+]1CCC2(C[C@@H]2C(=O)N2CCN(c3ccccc3)CC2)CC1 ZINC000014988967 524523493 /nfs/dbraw/zinc/52/34/93/524523493.db2.gz XGANWPVBDRBNTQ-BKMJKUGQSA-N 1 0 447.623 4.164 50 0 IIAARO Cc1cc(C)n(CCCn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]Cc2ccccc2)C4)n1 ZINC000020779738 524527383 /nfs/dbraw/zinc/52/73/83/524527383.db2.gz UTXSQUZDJWQDCZ-HXUWFJFHSA-N 1 0 447.608 4.009 50 0 IIAARO Cc1cccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(F)cc2)c1C ZINC000035372561 524599951 /nfs/dbraw/zinc/59/99/51/524599951.db2.gz UQUMWZBDTRZANV-UHFFFAOYSA-N 1 0 438.572 4.438 50 0 IIAARO COc1ccccc1[C@@H](CNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)[NH+]1CCCC1 ZINC000022680612 524733460 /nfs/dbraw/zinc/73/34/60/524733460.db2.gz NISCNXLZSJKHOJ-HSZRJFAPSA-N 1 0 448.542 4.076 50 0 IIAARO COc1ccccc1[C@@H](CNC(=O)[C@H](C)Oc1ccc(Br)cc1)[NH+]1CCCC1 ZINC000012906010 524734623 /nfs/dbraw/zinc/73/46/23/524734623.db2.gz YKXUMMJOPRMUNO-OXJNMPFZSA-N 1 0 447.373 4.178 50 0 IIAARO Cc1cccn2c(C[N@@H+]3CCCC[C@H]3CCCO)c(C(=O)N(C)CCc3ccccc3)nc12 ZINC000012317856 525463978 /nfs/dbraw/zinc/46/39/78/525463978.db2.gz PIYZFFDZVRUDKU-QHCPKHFHSA-N 1 0 448.611 4.084 50 0 IIAARO COc1cccc(CC(=O)N2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)c1 ZINC000023333563 525868291 /nfs/dbraw/zinc/86/82/91/525868291.db2.gz CXCCRRZJTLPTBE-UHFFFAOYSA-N 1 0 426.560 4.270 50 0 IIAARO Cc1c2cccc(Cl)c2[nH]c1CN1CCC([NH+]2CCC(C(=O)NC3CC3)CC2)CC1 ZINC000020540659 525970013 /nfs/dbraw/zinc/97/00/13/525970013.db2.gz YHPKEURQPPTPKO-UHFFFAOYSA-N 1 0 429.008 4.085 50 0 IIAARO COc1cccc(N2C[C@@H]3C[C@@H](c4c[nH]nc4-c4cccc(F)c4)[N@@H+]4CCC[C@@]34C2=O)c1 ZINC000020449750 526163063 /nfs/dbraw/zinc/16/30/63/526163063.db2.gz QISMBIDMAUVXMD-WVBBGBOVSA-N 1 0 432.499 4.167 50 0 IIAARO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@H]1N2C(=O)COc1ccc(N(C)C(=O)C(C)(C)C)cc1 ZINC000012600267 526193794 /nfs/dbraw/zinc/19/37/94/526193794.db2.gz KQAFMCZKNKXFKS-LADGPHEKSA-N 1 0 449.595 4.217 50 0 IIAARO Cc1cc(C(=O)N(C)C[C@H]2CCC[N@H+](CCc3cccc(C(F)(F)F)c3)C2)nc(C)n1 ZINC000012372794 526221693 /nfs/dbraw/zinc/22/16/93/526221693.db2.gz WWYQSQVJQKLGPU-LJQANCHMSA-N 1 0 434.506 4.139 50 0 IIAARO O=C(CCC1CC[NH+](Cc2ccc3nsnc3c2)CC1)N1CCN(c2ccccc2)CC1 ZINC000012313813 526408481 /nfs/dbraw/zinc/40/84/81/526408481.db2.gz VPMRBGXJAHIZLJ-UHFFFAOYSA-N 1 0 449.624 4.032 50 0 IIAARO O=C(CCC1CC[NH+]([C@H]2CCc3ccccc3C2)CC1)N1CCN(c2ccccc2)CC1 ZINC000012318434 526408495 /nfs/dbraw/zinc/40/84/95/526408495.db2.gz OSVWCHMPXJEPPB-MHZLTWQESA-N 1 0 431.624 4.385 50 0 IIAARO O=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000034676450 526664960 /nfs/dbraw/zinc/66/49/60/526664960.db2.gz IVHONSJRZBIAMN-OAQYLSRUSA-N 1 0 435.465 4.271 50 0 IIAARO O=C(NCc1cccc(F)c1)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035870684 526718823 /nfs/dbraw/zinc/71/88/23/526718823.db2.gz IXPQYWBERNZOIL-AOYPEHQESA-N 1 0 447.529 4.144 50 0 IIAARO O=C(COc1ccccc1)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012755095 526981476 /nfs/dbraw/zinc/98/14/76/526981476.db2.gz RZGHNUZHACTYMB-XMMPIXPASA-N 1 0 440.559 4.124 50 0 IIAARO O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccc(-n4cccn4)c3)[N@@H+]3CCC[C@@]123 ZINC000012714617 527038355 /nfs/dbraw/zinc/03/83/55/527038355.db2.gz JLNHZBANHYIYHW-OPHFCASCSA-N 1 0 432.955 4.464 50 0 IIAARO O=C(CSc1ncc(C(F)(F)F)cc1Cl)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012765139 527067893 /nfs/dbraw/zinc/06/78/93/527067893.db2.gz JEPINZTXJNGTAZ-HNNXBMFYSA-N 1 0 429.895 4.237 50 0 IIAARO O=C(Cc1ccsc1)N(C[C@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012753608 527316353 /nfs/dbraw/zinc/31/63/53/527316353.db2.gz FDUAKJUGDYLXLR-RUZDIDTESA-N 1 0 438.637 4.178 50 0 IIAARO Cn1cnnc1Sc1ccc(C[N@@H+]2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)o1 ZINC000012703759 527529658 /nfs/dbraw/zinc/52/96/58/527529658.db2.gz LUWDPLGOWNYYPW-OAQYLSRUSA-N 1 0 432.977 4.030 50 0 IIAARO O=C(NCCC[NH+]1CCCC1)c1cnn2c1nc(-c1ccccc1)cc2-c1ccccc1 ZINC000021923238 527661895 /nfs/dbraw/zinc/66/18/95/527661895.db2.gz ODMNDUBPKHUNKK-UHFFFAOYSA-N 1 0 425.536 4.279 50 0 IIAARO C[NH+](C)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000000626528 555512927 /nfs/dbraw/zinc/51/29/27/555512927.db2.gz XUBJEDZHBUPBKL-ZDUSSCGKSA-N 1 0 426.152 4.242 50 0 in-vivo IIAARO Cc1cccc(N(C[C@H](O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c2ccccc2)c1 ZINC000001793790 555716312 /nfs/dbraw/zinc/71/63/12/555716312.db2.gz NYRLHVVVDSSCIY-HSZRJFAPSA-N 1 0 432.630 4.165 50 0 IIAARO CCCc1nc2c3cc4c(nc3sc2c(=O)n1CC[NH+](CC)CC)CC(C)(C)OC4 ZINC000002444161 555780009 /nfs/dbraw/zinc/78/00/09/555780009.db2.gz DQZJUYCSCDLQCB-UHFFFAOYSA-N 1 0 428.602 4.152 50 0 IIAARO O=C(c1ccc(C[NH+]2CCC3(CC2)OCCO3)cc1)c1ccc(Br)cc1F ZINC000002514747 555785067 /nfs/dbraw/zinc/78/50/67/555785067.db2.gz AWCAGTIGHCLBAK-UHFFFAOYSA-N 1 0 434.305 4.158 50 0 IIAARO COc1cccc([C@H]2C[N@H+](Cc3cccn3C)C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000034740315 555883251 /nfs/dbraw/zinc/88/32/51/555883251.db2.gz AATAXLOUXXIGDO-RCZVLFRGSA-N 1 0 425.617 4.390 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cnn2c1nccc2-c1ccccc1Cl ZINC000034786135 555896604 /nfs/dbraw/zinc/89/66/04/555896604.db2.gz XFZJDDQUGUJITL-UHFFFAOYSA-N 1 0 445.954 4.444 50 0 IIAARO COc1ccc(COC[C@H](O)C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cc1OC ZINC000034800854 555907871 /nfs/dbraw/zinc/90/78/71/555907871.db2.gz ZXDXTZCGQKIDNV-RBUKOAKNSA-N 1 0 442.581 4.071 50 0 IIAARO C[C@@H]1C[C@H](N2CCN(Cc3ccc(Br)cn3)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000097377124 556132244 /nfs/dbraw/zinc/13/22/44/556132244.db2.gz RZZYJTLEPWZAAW-AUSIDOKSSA-N 1 0 443.433 4.015 50 0 IIAARO O=C1C[C@@H]([NH2+]CCc2c[nH]c3ccccc23)C(=O)N1c1ccc(Oc2ccccc2)cc1 ZINC000009043182 556242394 /nfs/dbraw/zinc/24/23/94/556242394.db2.gz PHXANQWWTGSHOR-XMMPIXPASA-N 1 0 425.488 4.424 50 0 IIAARO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccc(C(C)(C)C)cc2)N(CC[NH+](C)C)C1=O ZINC000009252975 556267368 /nfs/dbraw/zinc/26/73/68/556267368.db2.gz VCJMOFYHLNOTQR-JOCHJYFZSA-N 1 0 434.536 4.206 50 0 IIAARO Cc1cc(O[C@@H](C)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c2c(C)c(C)c(=O)oc2c1 ZINC000009510596 556295771 /nfs/dbraw/zinc/29/57/71/556295771.db2.gz LWMAVQCSRNDZER-FQEVSTJZSA-N 1 0 448.563 4.266 50 0 IIAARO O=C(NCc1ccccc1)[C@H]1CC12CCN(C(=O)c1ccc(C[NH+]3CCCCC3)cc1)CC2 ZINC000011838662 556363891 /nfs/dbraw/zinc/36/38/91/556363891.db2.gz XXZHKXJIKPCKAY-RUZDIDTESA-N 1 0 445.607 4.231 50 0 IIAARO C[C@H]([NH2+]C[C@H](c1cccs1)c1c[nH]c2ccccc21)C(=O)NCc1ccc2c(c1)OCO2 ZINC000014095870 556367516 /nfs/dbraw/zinc/36/75/16/556367516.db2.gz NFGOZURZMCJYTI-JXFKEZNVSA-N 1 0 447.560 4.385 50 0 IIAARO C[C@@H]([NH2+]C[C@@H](c1cccs1)c1c[nH]c2ccccc21)C(=O)NCc1ccc2c(c1)OCO2 ZINC000014095867 556367545 /nfs/dbraw/zinc/36/75/45/556367545.db2.gz NFGOZURZMCJYTI-OXQOHEQNSA-N 1 0 447.560 4.385 50 0 IIAARO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2ccc(-n3cccn3)cc2)CC1 ZINC000011874814 556370576 /nfs/dbraw/zinc/37/05/76/556370576.db2.gz RSRXUSLWEIJRHA-UHFFFAOYSA-N 1 0 433.552 4.487 50 0 IIAARO Cc1nc2scc(-c3ccccc3)c2c(N2CCC[N@H+](CC(=O)NC(C)(C)C)CC2)n1 ZINC000014124043 556372889 /nfs/dbraw/zinc/37/28/89/556372889.db2.gz HBCKDQOJDRJEGV-UHFFFAOYSA-N 1 0 437.613 4.094 50 0 IIAARO O=C(NC1CCCC1)c1ccc(N2CCC([NH2+]C[C@H]3OCCc4ccccc43)CC2)cc1 ZINC000011982287 556383479 /nfs/dbraw/zinc/38/34/79/556383479.db2.gz IPYSQJYXXCCXKG-AREMUKBSSA-N 1 0 433.596 4.231 50 0 IIAARO Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2cc3cc4c(cc3nc2N(C)C)CCC4)cc1 ZINC000012025787 556387836 /nfs/dbraw/zinc/38/78/36/556387836.db2.gz ZZPVJQSROJMISD-UHFFFAOYSA-N 1 0 430.596 4.302 50 0 IIAARO Cc1ccccc1C[NH+]1CCC2(CC[C@H](CNC(=O)c3cc(=O)c4ccccc4o3)O2)CC1 ZINC000012052472 556392850 /nfs/dbraw/zinc/39/28/50/556392850.db2.gz HXQMRHQTBDTRPK-OAQYLSRUSA-N 1 0 446.547 4.045 50 0 IIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(O)cc1 ZINC000032623142 556410503 /nfs/dbraw/zinc/41/05/03/556410503.db2.gz OQKSCNHCJMHCBX-NRFANRHFSA-N 1 0 440.927 4.429 50 0 IIAARO Cc1ccc(C(=O)NC[C@@H](C)[N@@H+]2CCc3ccccc3C2)cc1NC(=O)c1ccccc1 ZINC000032827404 556411467 /nfs/dbraw/zinc/41/14/67/556411467.db2.gz KGYMHIGPFJIIFU-HXUWFJFHSA-N 1 0 427.548 4.424 50 0 IIAARO COCCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+](CC(C)(C)C)CC2 ZINC000014534089 556422223 /nfs/dbraw/zinc/42/22/23/556422223.db2.gz NGDQNKSEGUTRAJ-UHFFFAOYSA-N 1 0 437.584 4.131 50 0 IIAARO O=C1N(CCCc2cccnc2)C(=O)C2(CC[NH+](C3CCCC3)CC2)N1Cc1ccccc1 ZINC000014539293 556424964 /nfs/dbraw/zinc/42/49/64/556424964.db2.gz CNSXLBFPKHZTOJ-UHFFFAOYSA-N 1 0 446.595 4.256 50 0 IIAARO COC(=O)c1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)Nc3cc(OC)cc(OC)c3)C2)cc1 ZINC000014958151 556463173 /nfs/dbraw/zinc/46/31/73/556463173.db2.gz BUDZVKWIAGJTOE-SFHVURJKSA-N 1 0 440.540 4.121 50 0 IIAARO CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CC[NH+](C1CCSCC1)CC2 ZINC000014960164 556463894 /nfs/dbraw/zinc/46/38/94/556463894.db2.gz ARMBCTBDBBPKAM-YADHBBJMSA-N 1 0 426.582 4.009 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc(OCc3cscn3)cc2)[NH+]2CCCC2)cc1 ZINC000013114263 556466548 /nfs/dbraw/zinc/46/65/48/556466548.db2.gz UDCKYTRPVOCKDD-QHCPKHFHSA-N 1 0 437.565 4.298 50 0 IIAARO Cc1ccc(Cn2ncc3c2nc(C)cc3C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000013117321 556469742 /nfs/dbraw/zinc/46/97/42/556469742.db2.gz SHPVUWWZRFCTOP-HSZRJFAPSA-N 1 0 443.551 4.256 50 0 IIAARO O=C(NCc1cccnc1)c1cc2cc(C3(O)CC[NH+](Cc4ccsc4)CC3)ccc2o1 ZINC000014985881 556472598 /nfs/dbraw/zinc/47/25/98/556472598.db2.gz WXRUHXFVLKNFQI-UHFFFAOYSA-N 1 0 447.560 4.303 50 0 IIAARO Cc1cc(C)n(CCNC(=O)COc2ccc(-c3cccs3)cc2C[NH+]2CCCC2)n1 ZINC000014989417 556474051 /nfs/dbraw/zinc/47/40/51/556474051.db2.gz MCYRHNIHRGQZSU-UHFFFAOYSA-N 1 0 438.597 4.019 50 0 IIAARO Cc1ccc(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccccc3F)C4=O)CC2)s1 ZINC000015008940 556482501 /nfs/dbraw/zinc/48/25/01/556482501.db2.gz SLSZUHAZJZFZDR-UHFFFAOYSA-N 1 0 449.551 4.314 50 0 IIAARO O=C(Nc1ccc(Oc2ccccc2)nc1)C1CC[NH+](C2CSCCSC2)CC1 ZINC000015070117 556494991 /nfs/dbraw/zinc/49/49/91/556494991.db2.gz SLZMMUAHJGVWRN-UHFFFAOYSA-N 1 0 429.611 4.373 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](C(C)C)[NH2+][C@]12C(=O)Nc1c2cccc1C ZINC000013593447 556531299 /nfs/dbraw/zinc/53/12/99/556531299.db2.gz KLOALZSYAOWGHZ-QZMQVMSPSA-N 1 0 427.932 4.077 50 0 IIAARO CN(C[C@H]1CC[N@H+](Cc2ccccc2)C1)C(=O)c1csc(COc2ccc(F)cc2)n1 ZINC000072303678 556547817 /nfs/dbraw/zinc/54/78/17/556547817.db2.gz WEVFEZHVTPNGLS-LJQANCHMSA-N 1 0 439.556 4.455 50 0 IIAARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cccc(OC(=O)c4cccs4)c2)N3)C1 ZINC000015947170 556568094 /nfs/dbraw/zinc/56/80/94/556568094.db2.gz YRSHDPJYNKEGEX-IBGZPJMESA-N 1 0 439.562 4.261 50 0 IIAARO O=C(c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000015987994 556571494 /nfs/dbraw/zinc/57/14/94/556571494.db2.gz RHMCMTSHSSSXER-UHFFFAOYSA-N 1 0 429.539 4.346 50 0 IIAARO CCc1nnc2c(NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)nc3ccccc3n12 ZINC000016162630 556586787 /nfs/dbraw/zinc/58/67/87/556586787.db2.gz UNPHEUJWEYOWJT-UHFFFAOYSA-N 1 0 449.990 4.118 50 0 IIAARO Cc1nn(-c2ccc(C)cc2)c2nc(C)c(CCC(=O)NCCC[NH+]3CCCC3)c(C)c12 ZINC000005152019 556643223 /nfs/dbraw/zinc/64/32/23/556643223.db2.gz CXFVSQUSCIPXFG-UHFFFAOYSA-N 1 0 433.600 4.189 50 0 IIAARO CCOC(=O)c1ccn(-c2cccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)c2)n1 ZINC000032924344 556650953 /nfs/dbraw/zinc/65/09/53/556650953.db2.gz HAIQLWSAPCGFRP-UHFFFAOYSA-N 1 0 432.524 4.287 50 0 IIAARO Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@H+](CCC(C)C)C[C@H](C)O)cc1 ZINC000248038860 556657839 /nfs/dbraw/zinc/65/78/39/556657839.db2.gz UFQXTZFKTJRBJN-NZQKXSOJSA-N 1 0 444.641 4.290 50 0 IIAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)C(C)(C)C)[N@H+]2C=Cc4ccccc4[C@H]32)c(C)c1 ZINC000043726431 556664661 /nfs/dbraw/zinc/66/46/61/556664661.db2.gz NOGABQKHFOYBGO-KAOXLYBCSA-N 1 0 428.532 4.434 50 0 IIAARO COc1ccccc1CCC(=O)N1CCC[C@@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000055099568 556734651 /nfs/dbraw/zinc/73/46/51/556734651.db2.gz LPXGHNNOETUSMI-HSZRJFAPSA-N 1 0 442.003 4.094 50 0 IIAARO Cc1ccccc1C(=O)N1CCC[C@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000055153530 556736246 /nfs/dbraw/zinc/73/62/46/556736246.db2.gz ZKPATPJMAWFPHO-NRFANRHFSA-N 1 0 431.502 4.441 50 0 IIAARO COc1ccc(CC[N@@H+]2CCC[C@@H](CN(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1 ZINC000055168592 556736912 /nfs/dbraw/zinc/73/69/12/556736912.db2.gz ZTOVWRXTPPDPFH-NRFANRHFSA-N 1 0 442.600 4.108 50 0 IIAARO COc1cc(C(=O)NC2CC[NH+](CC3CCCC3)CC2)ccc1OCc1cscn1 ZINC000058018287 556754304 /nfs/dbraw/zinc/75/43/04/556754304.db2.gz UOWKFVJSWMETLE-UHFFFAOYSA-N 1 0 429.586 4.115 50 0 IIAARO CCN(CC(=O)NCCc1ccc(OC(F)F)cc1)[C@@H]1CC[N@@H+]([C@@H](C)c2ccccc2)C1 ZINC000058078259 556756706 /nfs/dbraw/zinc/75/67/06/556756706.db2.gz GRNQZDWHNFCKSF-SIKLNZKXSA-N 1 0 445.554 4.104 50 0 IIAARO C[NH+](C)CCN(Cc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1 ZINC000058130240 556760008 /nfs/dbraw/zinc/76/00/08/556760008.db2.gz BDCIXYKKDFEEGO-UHFFFAOYSA-N 1 0 431.462 4.487 50 0 IIAARO CCCN(C(=O)C1CCN(C(=O)c2ccoc2)CC1)[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058266721 556776780 /nfs/dbraw/zinc/77/67/80/556776780.db2.gz SPVGHTUDFXCZAG-XMMPIXPASA-N 1 0 437.584 4.035 50 0 IIAARO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccccc2CNC(=O)CCCc2nc3ccccc3c(=O)[nH]2)C1 ZINC000059286487 556796996 /nfs/dbraw/zinc/79/69/96/556796996.db2.gz MUIOQKCCZQGEHD-WOJBJXKFSA-N 1 0 446.595 4.040 50 0 IIAARO CC[NH+](CC)CCC[C@H](C)NC(=O)/C=C1\Sc2ccc(C(F)(F)F)cc2NC1=O ZINC000096422999 556813755 /nfs/dbraw/zinc/81/37/55/556813755.db2.gz FDFHYTRXRLHUAX-IGWPVBGESA-N 1 0 429.508 4.260 50 0 IIAARO O=C(CCc1nc(C2=CCN(Cc3ccc(Cl)cc3)CC2)no1)NCc1cccs1 ZINC000033069222 556850749 /nfs/dbraw/zinc/85/07/49/556850749.db2.gz INKXNDUJCKGJEW-UHFFFAOYSA-N 1 0 442.972 4.323 50 0 IIAARO CC[C@H](C)[N@H+](CCNC(=O)C1CCN(c2nc3ccccc3[nH]2)CC1)Cc1cccs1 ZINC000033071078 556851570 /nfs/dbraw/zinc/85/15/70/556851570.db2.gz HUMQFLCFRVQWKL-SFHVURJKSA-N 1 0 439.629 4.258 50 0 IIAARO CCOc1ccc(C[N@H+](CCOC)Cc2cc(=O)n3nc(-c4ccc(C)cc4)cc3[nH]2)cc1 ZINC000033126353 556867098 /nfs/dbraw/zinc/86/70/98/556867098.db2.gz JVEDLLQTRYYHPH-UHFFFAOYSA-N 1 0 446.551 4.045 50 0 IIAARO C[NH+](C)CCCNc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 ZINC000020082227 556979005 /nfs/dbraw/zinc/97/90/05/556979005.db2.gz FGRQETHHZCEQNJ-UHFFFAOYSA-N 1 0 440.617 4.055 50 0 IIAARO O=C(C1CC[NH+](Cc2cccc(Cl)c2)CC1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000020100370 556979981 /nfs/dbraw/zinc/97/99/81/556979981.db2.gz IVWUMBIZRNREDD-WEVVVXLNSA-N 1 0 438.015 4.410 50 0 IIAARO CC(C)NC(=O)[C@@H]1C[C@@H]([NH2+]C2Cc3ccccc3C2)CN1Cc1cccc2ccccc21 ZINC000020149078 556990726 /nfs/dbraw/zinc/99/07/26/556990726.db2.gz JVHMVKLZLUHRDJ-VPUSJEBWSA-N 1 0 427.592 4.064 50 0 IIAARO CSc1ccc(-c2ccc(C(=O)NCc3cccs3)c(N(C)CC[NH+](C)C)n2)cc1 ZINC000020235430 557002384 /nfs/dbraw/zinc/00/23/84/557002384.db2.gz HGEPMFBKRARITN-UHFFFAOYSA-N 1 0 440.638 4.460 50 0 IIAARO Cc1ccc(-n2cc(-c3ccccc3)c3c2ncnc3N2CC[NH+](CCO)CC2)cc1Cl ZINC000022956656 557054425 /nfs/dbraw/zinc/05/44/25/557054425.db2.gz GVURELOGDMQXLT-UHFFFAOYSA-N 1 0 447.970 4.164 50 0 IIAARO CC1CC[NH+]([C@H](CNC(=O)C2CCN(C(=O)c3cccs3)CC2)c2cccs2)CC1 ZINC000024987488 557186771 /nfs/dbraw/zinc/18/67/71/557186771.db2.gz RGENRJFACRMHBU-LJQANCHMSA-N 1 0 445.654 4.251 50 0 IIAARO CN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)CC1([NH+]2CCOCC2)CCCCC1 ZINC000096753149 557204714 /nfs/dbraw/zinc/20/47/14/557204714.db2.gz JUZKYRKNOYVPTA-UHFFFAOYSA-N 1 0 438.494 4.222 50 0 IIAARO O=C(COc1ccccc1C[NH2+]C[C@H](c1ccccc1Cl)N1CCCC1)N1CCCC1 ZINC000025358423 557205935 /nfs/dbraw/zinc/20/59/35/557205935.db2.gz KAVDHBQAABMJDZ-HSZRJFAPSA-N 1 0 442.003 4.268 50 0 IIAARO COc1ccc(CC[N@H+](C)C[C@@H](O)COC(c2ccccc2)c2ccccc2)cc1OC ZINC000025357907 557206028 /nfs/dbraw/zinc/20/60/28/557206028.db2.gz DVUOZSWYDINZHG-XMMPIXPASA-N 1 0 435.564 4.345 50 0 IIAARO COc1ccccc1[C@@H]1c2c(oc3cc(C)c(Cl)cc3c2=O)C(=O)N1CCC[NH+](C)C ZINC000011614611 557209963 /nfs/dbraw/zinc/20/99/63/557209963.db2.gz SNNLRRZWKAUOJQ-OAQYLSRUSA-N 1 0 440.927 4.260 50 0 IIAARO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1=Cc2cc(Br)ccc2OC1 ZINC000011002106 557237689 /nfs/dbraw/zinc/23/76/89/557237689.db2.gz AMZNNTDGRQNEJQ-UHFFFAOYSA-N 1 0 427.342 4.137 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2)[NH+]2CCCCCC2)cc1 ZINC000027793758 557274394 /nfs/dbraw/zinc/27/43/94/557274394.db2.gz SQRUOTULCLASPN-OAQYLSRUSA-N 1 0 442.556 4.068 50 0 biogenic IIAARO COc1ccc(-c2cc(C(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@H]56)[C@@H]43)[nH]n2)cc1 ZINC000257199215 557395406 /nfs/dbraw/zinc/39/54/06/557395406.db2.gz WQOVXVNCVDVXHF-MFVTWZDWSA-N 1 0 432.568 4.121 50 0 IIAARO CCn1c2ccccc2c2sc(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cc2c1=O ZINC000004939097 557411383 /nfs/dbraw/zinc/41/13/83/557411383.db2.gz IHFHSDJNYXULKW-CALCHBBNSA-N 1 0 425.598 4.334 50 0 IIAARO Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@H+](CCC(C)C)C[C@H](C)O)cc1 ZINC000105003823 557470850 /nfs/dbraw/zinc/47/08/50/557470850.db2.gz UFQXTZFKTJRBJN-REWPJTCUSA-N 1 0 444.641 4.290 50 0 IIAARO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCCC[C@@H]3C)[C@@H](c3ccc(F)cc3)C2)c(OC)c1 ZINC000105007815 557471798 /nfs/dbraw/zinc/47/17/98/557471798.db2.gz SGFUTCSASPHGSN-GAJHUEQPSA-N 1 0 439.531 4.395 50 0 IIAARO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(Cl)cc1N1CCCC1=O ZINC000007941503 562948717 /nfs/dbraw/zinc/94/87/17/562948717.db2.gz FHQPNFNMDVXYHM-UHFFFAOYSA-N 1 0 425.960 4.383 50 0 IIAARO CCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c12 ZINC000009452584 562971391 /nfs/dbraw/zinc/97/13/91/562971391.db2.gz ZJCGUSVVNCQQED-LJQANCHMSA-N 1 0 448.563 4.212 50 0 IIAARO Cc1n[nH]c(C)c1C[NH2+]Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn21 ZINC000013636535 562998171 /nfs/dbraw/zinc/99/81/71/562998171.db2.gz QCDVVRSQNHREPL-UHFFFAOYSA-N 1 0 428.968 4.024 50 0 IIAARO O=C(c1ccccc1)c1ccc(OCCOCCN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022921240 563025824 /nfs/dbraw/zinc/02/58/24/563025824.db2.gz ZSTJHRUCJAHTDK-UHFFFAOYSA-N 1 0 444.575 4.131 50 0 IIAARO OCC[C@H]1CN(C2CCN(c3ccc4c(c3)CCC4)CC2)CC[N@@H+]1CC1CCCCC1 ZINC000023373471 568613581 /nfs/dbraw/zinc/61/35/81/568613581.db2.gz IULCOMIOWLJAFM-MHZLTWQESA-N 1 0 425.661 4.093 50 0 IIAARO CC(C)OC[C@@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2Cl)=NO1 ZINC000104984451 568623037 /nfs/dbraw/zinc/62/30/37/568623037.db2.gz DIPUUSKYDCVKJV-VQTJNVASSA-N 1 0 434.939 4.260 50 0 IIAARO FC(F)(F)c1ccc(N2CCCN(Cc3nn(-c4ccccc4)c4c3CCC4)CC2)nc1 ZINC000063517653 568740401 /nfs/dbraw/zinc/74/04/01/568740401.db2.gz INZLWPUPDRVSCW-UHFFFAOYSA-N 1 0 441.501 4.487 50 0 IIAARO C[NH+]1CCN(c2ccc(NCc3cccc(NC(=O)c4ccccc4Cl)c3)cn2)CC1 ZINC000083881703 568784319 /nfs/dbraw/zinc/78/43/19/568784319.db2.gz FKZWJTGPTPZWFQ-UHFFFAOYSA-N 1 0 435.959 4.351 50 0 IIAARO C[N@H+](CCCNC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1)Cc1ccccc1 ZINC000015681520 568806778 /nfs/dbraw/zinc/80/67/78/568806778.db2.gz KENRJKLTZCQHEB-UHFFFAOYSA-N 1 0 431.515 4.054 50 0 IIAARO CC(C)[N@H+](CCCNC(=O)c1ccc(-n2cnc3cccnc32)cc1)Cc1ccccc1 ZINC000015681925 568806874 /nfs/dbraw/zinc/80/68/74/568806874.db2.gz XDMLUFNHHMFGLA-UHFFFAOYSA-N 1 0 427.552 4.451 50 0 IIAARO O=C(NCC1CC[NH+](CCc2ccc(F)cc2)CC1)c1noc2c1CCc1sccc1-2 ZINC000015733320 568815694 /nfs/dbraw/zinc/81/56/94/568815694.db2.gz LFFFOUPDLDRAOQ-UHFFFAOYSA-N 1 0 439.556 4.325 50 0 IIAARO C[N@H+](CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)[C@H]1CCCc2ccccc21 ZINC000240333268 568911792 /nfs/dbraw/zinc/91/17/92/568911792.db2.gz FCODSWXMOYDNTN-ICSRJNTNSA-N 1 0 431.458 4.302 50 0 IIAARO CCc1ccc([C@H](CNC(=O)COc2ccc(C(=O)c3ccccc3)cc2)[NH+](C)C)cc1 ZINC000089284784 568918204 /nfs/dbraw/zinc/91/82/04/568918204.db2.gz HDQLCRPZXDYECU-VWLOTQADSA-N 1 0 430.548 4.278 50 0 IIAARO O=C(NC[C@@H]1CCCO1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000064666619 568942846 /nfs/dbraw/zinc/94/28/46/568942846.db2.gz SRKQWHHXEQFHCC-VWLOTQADSA-N 1 0 449.570 4.336 50 0 IIAARO COc1ccccc1CNC(=O)C1CC[NH+](Cc2cn(C)c3ccc(Cl)cc23)CC1 ZINC000064669765 568943401 /nfs/dbraw/zinc/94/34/01/568943401.db2.gz RIYANPPFYFOVIC-UHFFFAOYSA-N 1 0 425.960 4.369 50 0 IIAARO CCNC(=O)N[C@@H](CC)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(C)cc1 ZINC000006695782 568952420 /nfs/dbraw/zinc/95/24/20/568952420.db2.gz VKESGOSEXZWSNU-XUZZJYLKSA-N 1 0 425.573 4.209 50 0 IIAARO O[C@H](COCc1ccccc1)C[N@@H+](Cc1ccccc1)C[C@@H]1CC(c2ccccc2F)=NO1 ZINC000036146221 568962033 /nfs/dbraw/zinc/96/20/33/568962033.db2.gz VKGQATDSZHLVSF-ZEQRLZLVSA-N 1 0 448.538 4.399 50 0 IIAARO CC(C)OC[C@H](O)CN(Cc1ccccc1Cl)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146406 568962687 /nfs/dbraw/zinc/96/26/87/568962687.db2.gz RNKZCSCBXFLBRV-RTWAWAEBSA-N 1 0 434.939 4.260 50 0 IIAARO CC(C)CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](C)O ZINC000036309686 568996394 /nfs/dbraw/zinc/99/63/94/568996394.db2.gz ZZBAMBKDMQAPGE-AVRDEDQJSA-N 1 0 448.604 4.121 50 0 IIAARO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCCC[C@H]3C)[C@H](c3ccc(F)cc3)C2)c(OC)c1 ZINC000036341329 569079284 /nfs/dbraw/zinc/07/92/84/569079284.db2.gz SGFUTCSASPHGSN-HXOBKFHXSA-N 1 0 439.531 4.395 50 0 IIAARO CCC(=O)c1ccc(OC[C@@H](O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000036392124 569098228 /nfs/dbraw/zinc/09/82/28/569098228.db2.gz JEAIKYLDUVSQGX-UNMCSNQZSA-N 1 0 425.525 4.017 50 0 IIAARO COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)N[C@@H](C)C[NH+]4CCCCC4)c32)cc1 ZINC000036618895 569124602 /nfs/dbraw/zinc/12/46/02/569124602.db2.gz PNOOURYKMCTJLI-INIZCTEOSA-N 1 0 434.540 4.380 50 0 IIAARO COc1ccccc1C(=O)N1CCC[C@@]2(C1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000065265680 569127056 /nfs/dbraw/zinc/12/70/56/569127056.db2.gz ORQMCTQZOJRHFU-SANMLTNESA-N 1 0 441.535 4.011 50 0 biogenic IIAARO CC[NH+](CC)CCC[C@@H](C)NC(=O)/C=C1/Sc2ccc(C(F)(F)F)cc2NC1=O ZINC000037282403 569145943 /nfs/dbraw/zinc/14/59/43/569145943.db2.gz FDFHYTRXRLHUAX-LVLBFHFTSA-N 1 0 429.508 4.260 50 0 IIAARO CN(C(=O)[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1C(F)(F)F)c1ccc(-c2ccccc2)nn1 ZINC000170617686 569146910 /nfs/dbraw/zinc/14/69/10/569146910.db2.gz HTXWGUPEFBIFNJ-PMACEKPBSA-N 1 0 440.469 4.417 50 0 IIAARO Cc1cc(N2CCCCC2)nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)[nH+]1 ZINC000017012374 569170653 /nfs/dbraw/zinc/17/06/53/569170653.db2.gz LSBKNTYEABOCJJ-UHFFFAOYSA-N 1 0 441.579 4.405 50 0 IIAARO CC(C)C(=O)N(C)Cc1nn(-c2ccc(F)cc2)c2c1CN(Cc1ccccc1F)CC2 ZINC000037377927 569186705 /nfs/dbraw/zinc/18/67/05/569186705.db2.gz IREWGIQBFVUQNM-UHFFFAOYSA-N 1 0 438.522 4.323 50 0 IIAARO C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCCN2Cc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)C1 ZINC000252489389 569186787 /nfs/dbraw/zinc/18/67/87/569186787.db2.gz JPUUZIVPOXBCIV-ZJMJOCHXSA-N 1 0 448.654 4.365 50 0 IIAARO COc1ccc(OC)c(C[NH+]2CCC(c3nc(C)ccc3C(=O)NCC(C)C)CC2)c1 ZINC000037554111 569200329 /nfs/dbraw/zinc/20/03/29/569200329.db2.gz RHUIJJVJJVDXBY-UHFFFAOYSA-N 1 0 425.573 4.173 50 0 IIAARO C[NH+](C)CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000073198011 569285965 /nfs/dbraw/zinc/28/59/65/569285965.db2.gz DPTUQXOSYSIKTF-UHFFFAOYSA-N 1 0 440.613 4.391 50 0 IIAARO O=C(c1cc(Br)cnc1Cl)N1CCN(c2cc[nH+]c3ccccc32)CC1 ZINC000328591718 569317098 /nfs/dbraw/zinc/31/70/98/569317098.db2.gz ZPBWCJXXXTXUNU-UHFFFAOYSA-N 1 0 431.721 4.008 50 0 IIAARO Cc1nc2ccccc2c2oc(C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)cc21 ZINC000020323430 569360328 /nfs/dbraw/zinc/36/03/28/569360328.db2.gz LCQHUZXEWDHRNV-UHFFFAOYSA-N 1 0 442.563 4.227 50 0 IIAARO O[C@@H](CSc1ccc(Br)cc1)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000020385306 569363035 /nfs/dbraw/zinc/36/30/35/569363035.db2.gz URQSEINTYIXSLY-GOSISDBHSA-N 1 0 441.822 4.378 50 0 IIAARO Cc1ccccc1OCc1nnc(SCC[N@H+]2C[C@H]3CC[C@@H](C2)O3)n1-c1ccccc1 ZINC000095460212 569369662 /nfs/dbraw/zinc/36/96/62/569369662.db2.gz TZASCUXHINGYIN-OYRHEFFESA-N 1 0 436.581 4.110 50 0 IIAARO Cc1nn(-c2ccc(C(=O)N3CCC(CCC[NH+]4CCOCC4)CC3)cc2)c(C)c1Cl ZINC000096003217 569379076 /nfs/dbraw/zinc/37/90/76/569379076.db2.gz CUBQBJIWTKMQHU-UHFFFAOYSA-N 1 0 445.007 4.107 50 0 IIAARO CC(C)[NH2+]C[C@H](O)C[C@]1(c2ccccc2)C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000096028165 569380866 /nfs/dbraw/zinc/38/08/66/569380866.db2.gz IIVNNPIJYWKFSK-SHQCIBLASA-N 1 0 427.548 4.125 50 0 IIAARO CC[NH+]1CCN(c2c(CN(Cc3ccoc3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000096281975 569390216 /nfs/dbraw/zinc/39/02/16/569390216.db2.gz IEPHEJITWUGHRK-UHFFFAOYSA-N 1 0 439.579 4.465 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)CC(=O)N2Cc1ccccc1 ZINC000096386225 569398373 /nfs/dbraw/zinc/39/83/73/569398373.db2.gz SJRPRIAMYNRXNH-UHFFFAOYSA-N 1 0 439.559 4.170 50 0 IIAARO Cn1c(CC[NH+]2CCN(c3ccccc3)CC2)nc2cc(NC(=O)c3ccccc3)ccc21 ZINC000057264303 569430104 /nfs/dbraw/zinc/43/01/04/569430104.db2.gz RIZKBQKOWJALEE-UHFFFAOYSA-N 1 0 439.563 4.190 50 0 IIAARO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1cccc(F)c1 ZINC000057251276 569430147 /nfs/dbraw/zinc/43/01/47/569430147.db2.gz UARJELVRJUJQGN-UHFFFAOYSA-N 1 0 448.567 4.275 50 0 IIAARO Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCN1CCC[N@H+](CC2CCCCC2)CC1 ZINC000058104312 569447516 /nfs/dbraw/zinc/44/75/16/569447516.db2.gz LEOYMCRJEAUCMC-UHFFFAOYSA-N 1 0 437.632 4.406 50 0 IIAARO CC1CC[NH+](Cc2ccc(CNC(=O)Cc3cc(Cl)c4c(c3)OCCO4)cc2)CC1 ZINC000031201841 569454823 /nfs/dbraw/zinc/45/48/23/569454823.db2.gz NDGJZZLQGISHDC-UHFFFAOYSA-N 1 0 428.960 4.202 50 0 IIAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(Cn2nnc3ccccc32)cc1 ZINC000008012987 569462073 /nfs/dbraw/zinc/46/20/73/569462073.db2.gz SUZXIGADEDWUJI-UHFFFAOYSA-N 1 0 425.536 4.005 50 0 IIAARO O=C(C[N@@H+](Cc1ccc(F)cc1)C1CCCCC1)Nc1ccc(N2CCOCC2)cc1 ZINC000008189324 569462440 /nfs/dbraw/zinc/46/24/40/569462440.db2.gz OVRRRFXOYINUTM-UHFFFAOYSA-N 1 0 425.548 4.436 50 0 IIAARO Cc1c2cc3c(cc2oc(=O)c1CC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)OC(C)(C)CC3 ZINC000008791600 569476268 /nfs/dbraw/zinc/47/62/68/569476268.db2.gz INWAXTLBSHQBRD-UHFFFAOYSA-N 1 0 440.584 4.173 50 0 biogenic IIAARO O=C(NC[C@@H](c1ccsc1)[NH+]1CCCCCC1)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000008893359 569483575 /nfs/dbraw/zinc/48/35/75/569483575.db2.gz UCJSIXPDEBPXDB-SFHVURJKSA-N 1 0 439.503 4.439 50 0 IIAARO COc1cccc(C[N@H+](C[C@@H](O)COc2ccccc2)C[C@H]2CC(c3ccccc3)=NO2)c1 ZINC000245279545 569502087 /nfs/dbraw/zinc/50/20/87/569502087.db2.gz HUUSDDMAXNKQPA-ZEQKJWHPSA-N 1 0 446.547 4.130 50 0 IIAARO Cc1c(C)c2cc(Cl)c(O[C@@H](C)C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)cc2oc1=O ZINC000009186988 569510229 /nfs/dbraw/zinc/51/02/29/569510229.db2.gz RJGCIDAAPYSORB-AWEZNQCLSA-N 1 0 434.964 4.256 50 0 IIAARO CCOc1ccc(C[NH2+]Cc2cccn2-c2nnc(N3CCC(C)CC3)s2)cc1OC ZINC000009265759 569517380 /nfs/dbraw/zinc/51/73/80/569517380.db2.gz HAUIDCSKMZEFTJ-UHFFFAOYSA-N 1 0 441.601 4.262 50 0 IIAARO CN(Cn1nc(-c2ccccc2F)n(CCc2ccccc2)c1=S)C1CC[NH+](C)CC1 ZINC000009315694 569522164 /nfs/dbraw/zinc/52/21/64/569522164.db2.gz UVRQUARUQNSKAM-UHFFFAOYSA-N 1 0 439.604 4.446 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](C(C)C)[NH2+][C@]12C(=O)Nc1c2cc(C)cc1C ZINC000009430318 569533967 /nfs/dbraw/zinc/53/39/67/569533967.db2.gz XDCLCNKUFKDPJK-GGUMNFRJSA-N 1 0 441.959 4.386 50 0 IIAARO CN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@H+](C)Cc2ccccc2)[C@@H]1c1cccs1 ZINC000009432378 569534391 /nfs/dbraw/zinc/53/43/91/569534391.db2.gz VRVVRZMLMVKKCY-ZEQRLZLVSA-N 1 0 447.604 4.297 50 0 IIAARO O=C(Cn1c2ccccc2nc1-c1cscn1)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000009466562 569538186 /nfs/dbraw/zinc/53/81/86/569538186.db2.gz JRPYNNNGJDROQG-UHFFFAOYSA-N 1 0 431.565 4.072 50 0 IIAARO CCc1ccc([C@@H](CNc2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)[NH+](C)C)cc1 ZINC000009586547 569549647 /nfs/dbraw/zinc/54/96/47/569549647.db2.gz QXVWGLRVLKAJNC-HXUWFJFHSA-N 1 0 436.947 4.039 50 0 IIAARO COc1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C2CC[NH2+]CC2)cc1Cl ZINC000009639125 569555120 /nfs/dbraw/zinc/55/51/20/569555120.db2.gz INOQHSUKCVLSNE-UHFFFAOYSA-N 1 0 428.895 4.393 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)[NH+]2CCCC2)cc1 ZINC000009712441 569562279 /nfs/dbraw/zinc/56/22/79/569562279.db2.gz SYZIKXOAWZSJDO-XMMPIXPASA-N 1 0 447.583 4.465 50 0 IIAARO CCOC(=O)c1c(C)c(C(=O)Nc2ccc(C)cc2C)sc1NC(=O)C[NH2+]C(C)(C)C ZINC000009762730 569566541 /nfs/dbraw/zinc/56/65/41/569566541.db2.gz GUKGHEVVALSZKW-UHFFFAOYSA-N 1 0 445.585 4.429 50 0 IIAARO Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(OC(C)C)c1)N(CC[NH+](C)C)C3=O ZINC000010233107 569579537 /nfs/dbraw/zinc/57/95/37/569579537.db2.gz HPUIRUWQRKUBIZ-QHCPKHFHSA-N 1 0 434.536 4.304 50 0 IIAARO Cc1cc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc32)[NH+](C)C)c2ccccc2n1 ZINC000010333714 569581044 /nfs/dbraw/zinc/58/10/44/569581044.db2.gz WPVLUPCYWVEBMJ-XMMPIXPASA-N 1 0 426.520 4.054 50 0 IIAARO Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc(C)nc(N3CC[NH+](C)CC3)c12 ZINC000002911924 132258562 /nfs/dbraw/zinc/25/85/62/132258562.db2.gz YMXIDYBQSMZOJC-UHFFFAOYSA-N 1 0 449.502 4.331 50 0 IIAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)C2CCN(c3nc4ccccc4n4cccc34)CC2)C1 ZINC000009406278 132315637 /nfs/dbraw/zinc/31/56/37/132315637.db2.gz COBJGRQTCKJKJM-OYRHEFFESA-N 1 0 447.627 4.188 50 0 IIAARO CC[NH+]1CCN(c2nc3c(cnn3-c3ccccc3)c(Nc3cccc(Cl)c3)n2)CC1 ZINC000009622628 132323813 /nfs/dbraw/zinc/32/38/13/132323813.db2.gz MKNWIAPEJKPMRX-UHFFFAOYSA-N 1 0 433.947 4.354 50 0 IIAARO CCOc1ccccc1N1CC[NH+]([C@@H]2CCC(=O)N(Cc3ccc(F)c(F)c3)CC2)CC1 ZINC000011786022 132339687 /nfs/dbraw/zinc/33/96/87/132339687.db2.gz UTVYESZSVZQEAC-HXUWFJFHSA-N 1 0 443.538 4.067 50 0 IIAARO Cc1nc2scc(-c3ccccc3)c2c(NCc2ccc(N3CC[NH+](C)CC3)nc2)n1 ZINC000014085384 132355987 /nfs/dbraw/zinc/35/59/87/132355987.db2.gz ASGTVFBMICDIST-UHFFFAOYSA-N 1 0 430.581 4.426 50 0 IIAARO Brc1ccccc1CN1CCN(C2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000022135431 518223566 /nfs/dbraw/zinc/22/35/66/518223566.db2.gz REKOEVOMKJJQFM-UHFFFAOYSA-N 1 0 428.418 4.231 50 0 IIAARO CC(C)Cn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH2+]CCc1ccc(Cl)cc1)C2 ZINC000014533183 519531214 /nfs/dbraw/zinc/53/12/14/519531214.db2.gz QXHYTIKQCUQTSG-HXUWFJFHSA-N 1 0 429.008 4.118 50 0 IIAARO CC(=O)Nc1ccc(-c2cc(C(=O)NCC[N@H+]3CCCC[C@@H]3C)c3ccccc3n2)cc1 ZINC000021662895 519708010 /nfs/dbraw/zinc/70/80/10/519708010.db2.gz ZNMQVBXYWUCQRB-SFHVURJKSA-N 1 0 430.552 4.464 50 0 IIAARO CCC[NH+]1CCC(N2CCOc3c(cc(-c4ccc(OC)c(OC)c4)cc3OC)C2)CC1 ZINC000012281503 519844540 /nfs/dbraw/zinc/84/45/40/519844540.db2.gz KJKFSWHABHXZPZ-UHFFFAOYSA-N 1 0 440.584 4.448 50 0 IIAARO CCOC(=O)C1(CCCc2ccccc2)CC[NH+](Cc2cccc(OCCO)c2)CC1 ZINC000012301596 520457843 /nfs/dbraw/zinc/45/78/43/520457843.db2.gz IKPKQJPLUKGIPD-UHFFFAOYSA-N 1 0 425.569 4.226 50 0 IIAARO CCOC(=O)C1(Cc2cccc(OC)c2)CC[NH+](Cc2cccn2-c2nccs2)CC1 ZINC000012612567 520464054 /nfs/dbraw/zinc/46/40/54/520464054.db2.gz JWSNASALHBYQQA-UHFFFAOYSA-N 1 0 439.581 4.330 50 0 IIAARO CC1(C)[C@@H]2C[C@H]1C(C[NH+]1CCC([C@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC1)=CC2 ZINC000012034314 520645203 /nfs/dbraw/zinc/64/52/03/520645203.db2.gz JEBINKFECXZPDP-HPJWIMSGSA-N 1 0 447.623 4.169 50 0 IIAARO CC[NH+](CC)CCSc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cn1 ZINC000033115249 520710088 /nfs/dbraw/zinc/71/00/88/520710088.db2.gz CIIOPRREHNSPBF-UHFFFAOYSA-N 1 0 433.021 4.131 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1)c1ccco1 ZINC000021463542 520833060 /nfs/dbraw/zinc/83/30/60/520833060.db2.gz VEPWEKORIRYGLE-INIZCTEOSA-N 1 0 433.965 4.010 50 0 IIAARO CCOc1ccc(C[N@H+](CC)C[C@H]2CCCN(CCc3cccc(F)c3)C2)cc1CO ZINC000012386213 520965848 /nfs/dbraw/zinc/96/58/48/520965848.db2.gz BIHWMLFAVTXFRB-HSZRJFAPSA-N 1 0 428.592 4.493 50 0 IIAARO CCC(=O)OCCN1CC[NH+](CCCN(C(=O)CC)c2ccc(C3CCCC3)cc2)CC1 ZINC000033405156 521232103 /nfs/dbraw/zinc/23/21/03/521232103.db2.gz NGNYKHLRMVIRRA-UHFFFAOYSA-N 1 0 443.632 4.048 50 0 IIAARO CCCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 ZINC000020677531 521629185 /nfs/dbraw/zinc/62/91/85/521629185.db2.gz FFTWRNWUBQTAKL-UHFFFAOYSA-N 1 0 425.964 4.099 50 0 IIAARO CCCn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2cc(NC(=O)C(C)C)ccc21 ZINC000022804460 521629384 /nfs/dbraw/zinc/62/93/84/521629384.db2.gz WRGKCJLXPSYGSC-UHFFFAOYSA-N 1 0 433.600 4.359 50 0 IIAARO CCN1CCc2nc3ccccc3c(C(=O)Nc3ccc(N4CC[NH+](CC)CC4)cc3)c2C1 ZINC000012515899 521699151 /nfs/dbraw/zinc/69/91/51/521699151.db2.gz UQQSDWCKEDSXPC-UHFFFAOYSA-N 1 0 443.595 4.007 50 0 IIAARO CCc1cccc2c([C@H](CC(=O)NCC[NH+]3CCCC3)c3ccc4c(c3)OCO4)c[nH]c21 ZINC000035888931 521795809 /nfs/dbraw/zinc/79/58/09/521795809.db2.gz FFHWVASZEMNSPS-OAQYLSRUSA-N 1 0 433.552 4.193 50 0 IIAARO COC(=O)c1ccc(C[NH+]2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cc1 ZINC000012596433 522006065 /nfs/dbraw/zinc/00/60/65/522006065.db2.gz CHKIXBDGFYQSHP-UHFFFAOYSA-N 1 0 435.549 4.447 50 0 IIAARO COC(=O)c1cccc(C[N@@H+](CC(=O)N2CCS[C@H]2c2ccc(F)cc2)CC(C)C)c1 ZINC000035843580 522206354 /nfs/dbraw/zinc/20/63/54/522206354.db2.gz IIMWXAKVJLVFSN-QHCPKHFHSA-N 1 0 444.572 4.345 50 0 IIAARO CN(C[C@@H]1CCCCO1)C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012586223 523032704 /nfs/dbraw/zinc/03/27/04/523032704.db2.gz IOAYDVDREFLQSZ-SANMLTNESA-N 1 0 436.596 4.414 50 0 IIAARO COc1ccc(-n2cc(C(=O)N3CC[NH+](C4CCCCC4)CC3)c3ccccc3c2=O)cc1 ZINC000020508850 523327427 /nfs/dbraw/zinc/32/74/27/523327427.db2.gz JEYLAWJMPMUSSR-UHFFFAOYSA-N 1 0 445.563 4.090 50 0 IIAARO COc1ccc(C(=O)N(C)CC2CC[NH+](CCc3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000012205760 523600461 /nfs/dbraw/zinc/60/04/61/523600461.db2.gz ATBXHXDKOQIYTI-UHFFFAOYSA-N 1 0 430.976 4.384 50 0 IIAARO COc1ccc(C(=O)N[C@@H](OC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)C(Cl)(Cl)Cl)cc1 ZINC000012661423 523723553 /nfs/dbraw/zinc/72/35/53/523723553.db2.gz ATPAPKBRPPCFQM-WDYCEAGBSA-N 1 0 449.806 4.402 50 0 biogenic IIAARO COc1ccc(C(=O)Nc2ccnn2C2CC[NH+]([C@H](C)COc3ccccc3)CC2)cc1 ZINC000012590071 523760963 /nfs/dbraw/zinc/76/09/63/523760963.db2.gz PBYRGRLCYRZIMU-LJQANCHMSA-N 1 0 434.540 4.248 50 0 IIAARO COc1ccc(C[N@H+](Cc2cc(=O)n3ccsc3n2)[C@H](C)Cc2cccs2)cc1 ZINC000023054971 524013510 /nfs/dbraw/zinc/01/35/10/524013510.db2.gz NHBKYTXTCILRRQ-MRXNPFEDSA-N 1 0 425.579 4.460 50 0 IIAARO COc1ccc(C[N@@H+]2CCCN(C(=O)c3ccc(NC(=O)c4cccs4)cc3)CC2)cc1 ZINC000012928907 524027161 /nfs/dbraw/zinc/02/71/61/524027161.db2.gz HLRYEOLGHYVBRD-UHFFFAOYSA-N 1 0 449.576 4.357 50 0 IIAARO COc1ccc(C[N@@H+]2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1Cn1cncn1 ZINC000012706284 524028043 /nfs/dbraw/zinc/02/80/43/524028043.db2.gz WHUDRYRLXIKDNU-JOCHJYFZSA-N 1 0 448.567 4.217 50 0 IIAARO C[NH+](C)CCN(C(=O)c1ccc(Br)s1)c1nc2c(cccc2F)s1 ZINC000012226851 524059626 /nfs/dbraw/zinc/05/96/26/524059626.db2.gz XAWJWLGJUSPMND-UHFFFAOYSA-N 1 0 428.352 4.468 50 0 IIAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2c3c(nc4ccccc42)C(=O)N(C2CCCCC2)C3)C1 ZINC000021915388 524087267 /nfs/dbraw/zinc/08/72/67/524087267.db2.gz OCCLVIBBYNVPBV-IBGZPJMESA-N 1 0 448.611 4.375 50 0 IIAARO CNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2cccc(C)c2)CN1CC(c1ccccc1)c1ccccc1 ZINC000020272477 524088517 /nfs/dbraw/zinc/08/85/17/524088517.db2.gz MFPMIIUMQFCELB-VPUSJEBWSA-N 1 0 427.592 4.106 50 0 IIAARO C[C@@H](C(=O)NCC[N@H+](C)C1CCCCC1)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000035561947 524187375 /nfs/dbraw/zinc/18/73/75/524187375.db2.gz NOGCRJIJWCWAFU-LJQANCHMSA-N 1 0 438.616 4.037 50 0 IIAARO COc1ccccc1C(=O)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012431441 524338089 /nfs/dbraw/zinc/33/80/89/524338089.db2.gz SPSAMLJAEXKTNV-JOCHJYFZSA-N 1 0 440.559 4.368 50 0 IIAARO Cc1cc(C)n(Cc2cccc(C(=O)N(C)[C@H]3CCC[N@@H+](C4Cc5ccccc5C4)C3)c2)n1 ZINC000012756003 524540310 /nfs/dbraw/zinc/54/03/10/524540310.db2.gz GHMWHOMYKKYLSI-SANMLTNESA-N 1 0 442.607 4.252 50 0 IIAARO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)N(C)Cc2ccncc2C)c1 ZINC000012373606 524925983 /nfs/dbraw/zinc/92/59/83/524925983.db2.gz JQXJQPLTPRIDJJ-UHFFFAOYSA-N 1 0 437.584 4.457 50 0 IIAARO Cc1ccccc1C[NH+]1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cc(C3CC3)n[nH]2)CC1 ZINC000012316950 525135260 /nfs/dbraw/zinc/13/52/60/525135260.db2.gz WQLUOWCMSPCZHG-QHCPKHFHSA-N 1 0 436.600 4.129 50 0 IIAARO Cc1ccc([C@@H](C)CC[NH+]2CCC3(C[C@H]3C(=O)NCCc3nc4ccccc4n3C)CC2)o1 ZINC000012246575 525679651 /nfs/dbraw/zinc/67/96/51/525679651.db2.gz MYXITMYGPWTPBJ-FPOVZHCZSA-N 1 0 448.611 4.429 50 0 IIAARO Cc1ccc(-c2cc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)nc3)c3ccccc3n2)o1 ZINC000012612669 525729733 /nfs/dbraw/zinc/72/97/33/525729733.db2.gz FOPHRVXDHFZDPW-UHFFFAOYSA-N 1 0 427.508 4.202 50 0 IIAARO COc1cccc(C[NH+]2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)c1 ZINC000012715526 525935998 /nfs/dbraw/zinc/93/59/98/525935998.db2.gz IFHRQSQMXRXCHB-XMMPIXPASA-N 1 0 434.540 4.055 50 0 IIAARO Cc1cnc(C(=O)N(Cc2cccnc2)CC2CC[NH+](Cc3ccccc3C)CC2)cn1 ZINC000012447859 525966584 /nfs/dbraw/zinc/96/65/84/525966584.db2.gz RTJCNACLXJZGPQ-UHFFFAOYSA-N 1 0 429.568 4.043 50 0 IIAARO COc1cccc(CNC(=O)c2cc(OC)ccc2OC2CC[NH+](C3CCCC3)CC2)c1 ZINC000012430787 526002576 /nfs/dbraw/zinc/00/25/76/526002576.db2.gz AHRXFUWNGMEZHH-UHFFFAOYSA-N 1 0 438.568 4.420 50 0 IIAARO Cc1ccc(C(=O)N(Cc2ccncc2)CC2CC[NH+](C3CCN(C)CC3)CC2)cc1C ZINC000012434587 526076602 /nfs/dbraw/zinc/07/66/02/526076602.db2.gz FXBSUGVIQQWRQY-UHFFFAOYSA-N 1 0 434.628 4.147 50 0 IIAARO O=C(CCC(F)(F)F)N(C[C@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000011843715 526391313 /nfs/dbraw/zinc/39/13/13/526391313.db2.gz DJIDWRYJZJJHGK-JOCHJYFZSA-N 1 0 438.534 4.216 50 0 IIAARO O=C(CCOc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000012582472 526532341 /nfs/dbraw/zinc/53/23/41/526532341.db2.gz OUFKMJFDQOILCZ-UHFFFAOYSA-N 1 0 446.551 4.063 50 0 IIAARO Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1C[N@@H+]1CCC[C@@H](C(=O)N2CCOCC2)C1 ZINC000012761807 526727882 /nfs/dbraw/zinc/72/78/82/526727882.db2.gz DHLDUEUWGRGJNB-XMMPIXPASA-N 1 0 445.563 4.388 50 0 IIAARO O=C(NCc1ccccc1)C1CC[NH+](C[C@H](O)Cn2c3ccccc3c3ccccc32)CC1 ZINC000012787232 526732254 /nfs/dbraw/zinc/73/22/54/526732254.db2.gz ZDFUNDWFMFFKPO-QHCPKHFHSA-N 1 0 441.575 4.184 50 0 IIAARO O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCC[N@H+](Cc2ccc(N3CCNC3=O)cc2)C1 ZINC000020915899 526752415 /nfs/dbraw/zinc/75/24/15/526752415.db2.gz CNYICNUXUQXVIC-GOSISDBHSA-N 1 0 431.458 4.330 50 0 IIAARO Cc1sc2nc(CSc3ccccc3)nc(N3CCN(CC[NH+](C)C)CC3)c2c1C ZINC000022782795 526893973 /nfs/dbraw/zinc/89/39/73/526893973.db2.gz MFYDMNJLIAAWOY-UHFFFAOYSA-N 1 0 441.670 4.284 50 0 IIAARO Clc1ccc(-c2csc3ncnc(NC[C@@H]([C@H]4CCOC4)[NH+]4CCOCC4)c23)cc1 ZINC000012859311 526934825 /nfs/dbraw/zinc/93/48/25/526934825.db2.gz USBPIGJHSVFZRS-LPHOPBHVSA-N 1 0 444.988 4.161 50 0 IIAARO O=C(Nc1ccc(F)cc1)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035894119 527204199 /nfs/dbraw/zinc/20/41/99/527204199.db2.gz UYUUSTHGNKNXCK-UKILVPOCSA-N 1 0 433.502 4.467 50 0 IIAARO O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@@H]([NH2+]CC1CC1)CC3 ZINC000014990909 527460854 /nfs/dbraw/zinc/46/08/54/527460854.db2.gz JMNDODPLJUESJX-INIZCTEOSA-N 1 0 433.499 4.382 50 0 IIAARO COc1ccc(Br)cc1C[N@@H+]1CCC[C@@H](C(=O)N(C)Cc2ccccc2)C1 ZINC000002734748 555805688 /nfs/dbraw/zinc/80/56/88/555805688.db2.gz HSPRQEFFNKFHOP-GOSISDBHSA-N 1 0 431.374 4.328 50 0 IIAARO COc1ccc(C(=O)N(c2cccc(OC)c2)C2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000034683167 555818460 /nfs/dbraw/zinc/81/84/60/555818460.db2.gz MOAJJFWUEKRMNL-UHFFFAOYSA-N 1 0 431.536 4.410 50 0 IIAARO COCCN(C[C@@H]1C[N@H+](Cc2cc(C)c(C)o2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000034740507 555883647 /nfs/dbraw/zinc/88/36/47/555883647.db2.gz PEYPYEUNCXYNSV-URXFXBBRSA-N 1 0 430.564 4.382 50 0 IIAARO CCCCNC(=O)N(CCC)Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1 ZINC000034829552 555911673 /nfs/dbraw/zinc/91/16/73/555911673.db2.gz FTSAHQCKJNUJBN-UHFFFAOYSA-N 1 0 440.636 4.044 50 0 IIAARO Cc1ccc(S(=O)(=O)N(C[C@H](O)C[NH+]2CCCCC2)c2cccc3ccccc32)cc1 ZINC000004066028 555957737 /nfs/dbraw/zinc/95/77/37/555957737.db2.gz BTISIVFVRDWXPM-JOCHJYFZSA-N 1 0 438.593 4.190 50 0 IIAARO COc1ccc2nc(N3CCC(C(=O)NCCC[NH+]4[C@H](C)CCC[C@H]4C)CC3)sc2c1 ZINC000004757449 556010159 /nfs/dbraw/zinc/01/01/59/556010159.db2.gz XZBQOQHWEYYNJA-QZTJIDSGSA-N 1 0 444.645 4.291 50 0 IIAARO COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CC[NH+](C)CC2)cc1 ZINC000008717684 556202454 /nfs/dbraw/zinc/20/24/54/556202454.db2.gz BJPYVAWHEINQAO-FQEVSTJZSA-N 1 0 442.357 4.423 50 0 IIAARO COc1ccc(-c2ccc(C[NH2+]CCSc3nnnn3-c3ccccc3)o2)cc1Cl ZINC000008767536 556212654 /nfs/dbraw/zinc/21/26/54/556212654.db2.gz WDJQQLHGWXIXPY-UHFFFAOYSA-N 1 0 441.944 4.466 50 0 IIAARO COc1cc(C(C)=O)ccc1OCCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013692964 556282626 /nfs/dbraw/zinc/28/26/26/556282626.db2.gz XCDNXPNVIHAIDT-UHFFFAOYSA-N 1 0 439.581 4.489 50 0 IIAARO O=C(NC1CC[NH+](C[C@H](O)COc2ccc(Oc3ccccc3)cc2)CC1)c1ccccc1 ZINC000011507049 556341236 /nfs/dbraw/zinc/34/12/36/556341236.db2.gz PYETYOQNAOTSEZ-QHCPKHFHSA-N 1 0 446.547 4.113 50 0 IIAARO CCOC(=O)[C@@]1(CCc2ccccc2)CCC[N@@H+](C2CCN(Cc3ccccn3)CC2)C1 ZINC000011665827 556345983 /nfs/dbraw/zinc/34/59/83/556345983.db2.gz RNVSNIUHMQLFNB-HHHXNRCGSA-N 1 0 435.612 4.324 50 0 IIAARO COc1ccc(C(=O)N2CCCC2)c(OC2CC[NH+]([C@H](C)Cc3ccc(C)cn3)CC2)c1 ZINC000011753545 556348804 /nfs/dbraw/zinc/34/88/04/556348804.db2.gz NBMRYEGKEKKCRZ-HXUWFJFHSA-N 1 0 437.584 4.109 50 0 IIAARO COc1ccc(C[NH+]2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1C ZINC000011761589 556349259 /nfs/dbraw/zinc/34/92/59/556349259.db2.gz GPCVVOWIYPIBDE-UHFFFAOYSA-N 1 0 448.523 4.018 50 0 IIAARO CN(Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2)C[C@H]1CCC[N@H+](C)C1 ZINC000011843394 556366754 /nfs/dbraw/zinc/36/67/54/556366754.db2.gz BQKOWUJRGQHUQO-NRFANRHFSA-N 1 0 432.568 4.101 50 0 IIAARO Cc1sc2ncnc(N[C@@H](C)C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)c2c1C ZINC000014115374 556370543 /nfs/dbraw/zinc/37/05/43/556370543.db2.gz NLLRKAYNBGBVJN-KRWDZBQOSA-N 1 0 437.613 4.411 50 0 IIAARO O=C(CC[C@@H]1CCC[N@@H+](CCCC(F)(F)F)C1)N1CCN(Cc2ccccc2)CC1 ZINC000011874440 556370741 /nfs/dbraw/zinc/37/07/41/556370741.db2.gz JTUCQPXOAUHTQE-NRFANRHFSA-N 1 0 425.539 4.166 50 0 IIAARO COc1cccc(-n2nc(C)c(CCC(=O)NCc3ccc(C[NH+]4CCCC4)cc3)c2C)c1 ZINC000014121999 556372307 /nfs/dbraw/zinc/37/23/07/556372307.db2.gz MNYCIVQMAUBTCX-UHFFFAOYSA-N 1 0 446.595 4.343 50 0 IIAARO Cc1cccc(-n2ncc3c2CCC[C@@H]3[NH2+]Cc2cn(CC(N)=O)c3ccccc23)c1C ZINC000011938080 556379596 /nfs/dbraw/zinc/37/95/96/556379596.db2.gz LISKTHGLIAROMH-QFIPXVFZSA-N 1 0 427.552 4.096 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)NC(=O)CCS3)[NH+]2CCCCC2)cc1 ZINC000014183862 556383781 /nfs/dbraw/zinc/38/37/81/556383781.db2.gz WNTUHFMACLZGPD-OAQYLSRUSA-N 1 0 439.581 4.087 50 0 IIAARO CCOC(=O)N1CCC([N@@H+]2CCC[C@@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)CC1 ZINC000012073535 556396430 /nfs/dbraw/zinc/39/64/30/556396430.db2.gz CGLVJTCCMIKQOD-NRFANRHFSA-N 1 0 449.595 4.416 50 0 IIAARO COCCc1ncc(C[NH+]2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)cn1 ZINC000012302462 556403337 /nfs/dbraw/zinc/40/33/37/556403337.db2.gz KJPFFEYWVGOVDS-UHFFFAOYSA-N 1 0 448.542 4.322 50 0 IIAARO CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000032622759 556409959 /nfs/dbraw/zinc/40/99/59/556409959.db2.gz JNJYXJIYALXMPZ-QHCPKHFHSA-N 1 0 434.536 4.469 50 0 IIAARO C[NH+](C)[C@@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(C(C)(C)C)cc1 ZINC000032623530 556410655 /nfs/dbraw/zinc/41/06/55/556410655.db2.gz KCEUGTJNSBRYKI-NRFANRHFSA-N 1 0 449.551 4.443 50 0 IIAARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](C1CCC1)CC2 ZINC000014536319 556423746 /nfs/dbraw/zinc/42/37/46/556423746.db2.gz GHESEPCXAANZKZ-UHFFFAOYSA-N 1 0 435.568 4.028 50 0 IIAARO CC(C)CC[NH+]1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 ZINC000014541929 556426102 /nfs/dbraw/zinc/42/61/02/556426102.db2.gz SFCAFGGQCQXYHH-UHFFFAOYSA-N 1 0 448.611 4.359 50 0 IIAARO CN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1ccccc1C(F)(F)F)CC2 ZINC000014732783 556437239 /nfs/dbraw/zinc/43/72/39/556437239.db2.gz NMAGUGYLBQJDOE-UHFFFAOYSA-N 1 0 431.458 4.134 50 0 IIAARO CC(C)C[N@H+]1C[C@H](C(=O)Nc2ccc3c(c2)CCC3)C[C@H](C(=O)NCc2cccs2)C1 ZINC000014740785 556438522 /nfs/dbraw/zinc/43/85/22/556438522.db2.gz JUBADGMRFYHUKS-LEWJYISDSA-N 1 0 439.625 4.086 50 0 IIAARO CCCCOc1ccccc1C(=O)NC[C@@H](c1ccc(Cl)cc1)N1CC[NH+](C)CC1 ZINC000028287512 556448004 /nfs/dbraw/zinc/44/80/04/556448004.db2.gz YFWVWAOJGSJQIW-QFIPXVFZSA-N 1 0 429.992 4.237 50 0 IIAARO CC(=O)c1cccc(C[NH+]2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)c1 ZINC000014949043 556460327 /nfs/dbraw/zinc/46/03/27/556460327.db2.gz NCNAMVRZHYYHKW-UHFFFAOYSA-N 1 0 430.552 4.494 50 0 IIAARO O=C(CC[C@H]1CCC[N@H+](Cc2cccn2-c2ncccn2)C1)NCc1ccccc1Cl ZINC000014954689 556461880 /nfs/dbraw/zinc/46/18/80/556461880.db2.gz IJCLZTCTVKBOCS-LJQANCHMSA-N 1 0 437.975 4.229 50 0 IIAARO COc1ccc([C@@H]2CCCCC[N@@H+]2CC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1 ZINC000029156001 556469030 /nfs/dbraw/zinc/46/90/30/556469030.db2.gz YZBIHHBXEZEMGW-QHCPKHFHSA-N 1 0 438.568 4.214 50 0 IIAARO O=c1c(C[NH2+]C[C@@H]2COc3ccccc3O2)cc2ccc(Cl)cc2n1Cc1ccccn1 ZINC000015001439 556479788 /nfs/dbraw/zinc/47/97/88/556479788.db2.gz OAHTUAVYEYWAEO-OAQYLSRUSA-N 1 0 447.922 4.028 50 0 IIAARO CCc1ccc(C[NH+]2CCC(Oc3ccc(C(=O)NCCOC)cc3Cl)CC2)cc1 ZINC000015064675 556492127 /nfs/dbraw/zinc/49/21/27/556492127.db2.gz OEXOIVYMSIPJMW-UHFFFAOYSA-N 1 0 430.976 4.322 50 0 IIAARO Cn1c(CCNC(=O)[C@@H]2CC23CC[NH+](CC2=CC[C@H]4C[C@@H]2C4(C)C)CC3)nc2ccccc21 ZINC000015071279 556495761 /nfs/dbraw/zinc/49/57/61/556495761.db2.gz QCVVJAYQIIDUBC-FKBYEOEOSA-N 1 0 446.639 4.327 50 0 IIAARO COc1cccc(C[NH2+]CCCN2CCOCC2)c1OCc1ccc(Cl)cc1Cl ZINC000013566315 556519221 /nfs/dbraw/zinc/51/92/21/556519221.db2.gz SSABONRHLVTVCY-UHFFFAOYSA-N 1 0 439.383 4.393 50 0 IIAARO O=C(C[C@H]1CC[N@H+](Cc2ccccc2)C1)NCC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000072306938 556560995 /nfs/dbraw/zinc/56/09/95/556560995.db2.gz OSLAKVQNOKUKMV-JOCHJYFZSA-N 1 0 434.580 4.298 50 0 IIAARO CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)NC[C@H](c1cccs1)[NH+]1CCC(C)CC1 ZINC000032983102 556601449 /nfs/dbraw/zinc/60/14/49/556601449.db2.gz QPPOJLPOHJSDFK-IRLDBZIGSA-N 1 0 442.629 4.484 50 0 IIAARO CC[NH+](CC)CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)O2 ZINC000032983820 556602628 /nfs/dbraw/zinc/60/26/28/556602628.db2.gz UWFJTXHFCPZLHP-RCCKNPSSSA-N 1 0 427.932 4.174 50 0 IIAARO COc1ccc(S(=O)(=O)NC[C@H]2CCC[N@H+](Cc3ccc(-c4ccco4)cc3)C2)cc1 ZINC000039500891 556629423 /nfs/dbraw/zinc/62/94/23/556629423.db2.gz BPCOJDDCLWDQJL-HXUWFJFHSA-N 1 0 440.565 4.146 50 0 IIAARO CC[NH+](CC)Cc1ccc(CNC(=O)c2cc(OC)c(Br)c(OC)c2)cc1 ZINC000016780794 556641591 /nfs/dbraw/zinc/64/15/91/556641591.db2.gz KWABUUYNSGQCLU-UHFFFAOYSA-N 1 0 435.362 4.238 50 0 IIAARO COc1ccc(C(=O)[C@@H]2CCC[N@@H+](C3CCN(CCc4ccccc4)CC3)C2)c(OC)c1 ZINC000019229318 556718172 /nfs/dbraw/zinc/71/81/72/556718172.db2.gz QORUNDRZDQDJBS-JOCHJYFZSA-N 1 0 436.596 4.306 50 0 IIAARO O=C(NCCC[NH+]1CCCC1)c1cccc([C@H]2CCCN(C(=O)Nc3ccccc3)C2)c1 ZINC000033035779 556718394 /nfs/dbraw/zinc/71/83/94/556718394.db2.gz IESKPYNCBPFUIJ-QHCPKHFHSA-N 1 0 434.584 4.314 50 0 IIAARO COCCN(Cc1cccc(OC)c1OC)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000055072497 556733559 /nfs/dbraw/zinc/73/35/59/556733559.db2.gz AHVKVBFKKKUFCB-NRFANRHFSA-N 1 0 438.612 4.032 50 0 IIAARO COc1cc(C(=O)NC[C@@H](c2ccc(C)cc2)[NH+](C)C)ccc1OCc1c(C)noc1C ZINC000058157758 556763249 /nfs/dbraw/zinc/76/32/49/556763249.db2.gz FVFVUGHEPITKDE-QFIPXVFZSA-N 1 0 437.540 4.220 50 0 IIAARO COc1ccc(NC(=O)N2CCC[C@H]([NH+]3CCCC3)C2)cc1NC(=O)c1cccc(F)c1 ZINC000058210524 556771895 /nfs/dbraw/zinc/77/18/95/556771895.db2.gz NRGDRMUMSNNDII-FQEVSTJZSA-N 1 0 440.519 4.179 50 0 IIAARO COc1cccc(Cn2c(=O)c(C[N@H+](C)C[C@H](O)c3ccccc3)cc3ccc(F)cc32)c1 ZINC000019798703 556916734 /nfs/dbraw/zinc/91/67/34/556916734.db2.gz VACKITAKGWWKLE-SANMLTNESA-N 1 0 446.522 4.363 50 0 IIAARO COc1ccc(CCNC(=O)C2CC[NH+](Cc3cccc4ccccc43)CC2)cc1OC ZINC000019925589 556944584 /nfs/dbraw/zinc/94/45/84/556944584.db2.gz BQOIPCWZPOPSCU-UHFFFAOYSA-N 1 0 432.564 4.428 50 0 IIAARO Cc1ccc(Cl)cc1N1CC[NH+](C[C@H](O)COCC23CC4CC(CC(C4)C2)C3)CC1 ZINC000023115059 557005653 /nfs/dbraw/zinc/00/56/53/557005653.db2.gz GDWQJDGOVIPRAR-RZTYHALVSA-N 1 0 433.036 4.364 50 0 IIAARO CC[NH+](CC)CCNc1nc2c(cnn2-c2ccccc2)c(Nc2cccc(OC)c2)n1 ZINC000017287697 557045332 /nfs/dbraw/zinc/04/53/32/557045332.db2.gz POUNIPAPKJBRRE-UHFFFAOYSA-N 1 0 431.544 4.321 50 0 IIAARO CC1CC[NH+](CCNC(=O)c2cccc(-c3ccc(NCc4ccccc4)nn3)c2)CC1 ZINC000033272232 557050974 /nfs/dbraw/zinc/05/09/74/557050974.db2.gz UZGXAMXAGCUMOC-UHFFFAOYSA-N 1 0 429.568 4.217 50 0 IIAARO CCOC(=O)[C@@H]1CCCN(C(=O)C2CC[NH+](Cc3ccc(-c4ccccc4)cc3)CC2)C1 ZINC000023157257 557070205 /nfs/dbraw/zinc/07/02/05/557070205.db2.gz GSXINCIKIAVPPE-RUZDIDTESA-N 1 0 434.580 4.367 50 0 IIAARO CCCCn1cnc2sc3c(c2c1=O)CC[C@H](N1CCC([NH+]2CCCCC2)CC1)C3 ZINC000023311842 557083306 /nfs/dbraw/zinc/08/33/06/557083306.db2.gz OIAPNEBFXWIHEQ-IBGZPJMESA-N 1 0 428.646 4.066 50 0 IIAARO Cc1ccc2nc(COc3ccc(C(=O)NC[C@@H](c4ccccc4)[NH+](C)C)cc3)cn2c1 ZINC000011595233 557206882 /nfs/dbraw/zinc/20/68/82/557206882.db2.gz GNWLMOQYTZEVPK-DEOSSOPVSA-N 1 0 428.536 4.254 50 0 IIAARO Cc1ccc(N2C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)[N@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)c(C)c1 ZINC000247874910 557372905 /nfs/dbraw/zinc/37/29/05/557372905.db2.gz NOGABQKHFOYBGO-WBADGQHESA-N 1 0 428.532 4.434 50 0 IIAARO CCOC(=O)c1c2cc(OC(C)=O)c(Br)cc2n(C)c1CNc1cc[nH+]cc1 ZINC000018325287 557388635 /nfs/dbraw/zinc/38/86/35/557388635.db2.gz ZSALCMOMVOKONW-UHFFFAOYSA-N 1 0 446.301 4.050 50 0 IIAARO COc1cccc2c1ccn2CCC(=O)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@H]34)[C@@H]21 ZINC000257198473 557395392 /nfs/dbraw/zinc/39/53/92/557395392.db2.gz ACPVXEYCFGHXGP-XMVJUMSVSA-N 1 0 433.596 4.462 50 0 biogenic IIAARO COc1cccc(C[N@H+](C[C@@H](O)Cc2ccccc2)C[C@H]2CC(c3ccccc3)=NO2)c1 ZINC000247899800 557401540 /nfs/dbraw/zinc/40/15/40/557401540.db2.gz FJISBFYCMXUTRT-AZGAKELHSA-N 1 0 430.548 4.294 50 0 IIAARO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCCCC1)c1cn(CCCc2ccccc2)nn1 ZINC000012075933 557526972 /nfs/dbraw/zinc/52/69/72/557526972.db2.gz MPPXVCNKQMOGNE-VWLOTQADSA-N 1 0 431.584 4.258 50 0 IIAARO CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc(C[NH+](C)C)c1-c1ccccc1 ZINC000004070977 562941424 /nfs/dbraw/zinc/94/14/24/562941424.db2.gz ZABIMHRWORHDFC-UHFFFAOYSA-N 1 0 429.586 4.078 50 0 IIAARO CCCc1cc(=O)oc2c(C)c(OCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc12 ZINC000009487454 562971856 /nfs/dbraw/zinc/97/18/56/562971856.db2.gz RESAGEHBECDWQL-UHFFFAOYSA-N 1 0 448.563 4.214 50 0 IIAARO CCOc1cccc(C[NH+]2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1 ZINC000011933225 562979756 /nfs/dbraw/zinc/97/97/56/562979756.db2.gz MJWZVLBTODKFRG-UHFFFAOYSA-N 1 0 445.563 4.454 50 0 IIAARO COc1ccc(-c2ncc([C@@H]3C[C@H]4CN(c5ccccc5)C(=O)[C@]45CCC[N@H+]35)cn2)cc1 ZINC000015074857 563017564 /nfs/dbraw/zinc/01/75/64/563017564.db2.gz AJEWBFMHNKHYBH-CHZKFRDHSA-N 1 0 426.520 4.095 50 0 IIAARO CCCC1=Nc2cc(C(=O)NCCCN3CC[NH+](C)CC3)ccc2Sc2ccccc21 ZINC000020178855 563023895 /nfs/dbraw/zinc/02/38/95/563023895.db2.gz YKEKLULEMZJKHG-UHFFFAOYSA-N 1 0 436.625 4.439 50 0 IIAARO O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000064600056 563156609 /nfs/dbraw/zinc/15/66/09/563156609.db2.gz LDCUONMTARKGPU-QXMHVHEDSA-N 1 0 435.531 4.296 50 0 IIAARO OCC[C@@H]1CN(C2CCN(c3ccc4c(c3)CCC4)CC2)CC[N@@H+]1CC1CCCCC1 ZINC000023373468 568613807 /nfs/dbraw/zinc/61/38/07/568613807.db2.gz IULCOMIOWLJAFM-HHHXNRCGSA-N 1 0 425.661 4.093 50 0 IIAARO c1ccc(N2CCN([C@H]3CCC[N@@H+](Cc4ccc(Oc5ncccn5)cc4)C3)CC2)cc1 ZINC000023373226 568613933 /nfs/dbraw/zinc/61/39/33/568613933.db2.gz DHMCRMMPHLXVOL-DEOSSOPVSA-N 1 0 429.568 4.056 50 0 IIAARO CCOC(=O)C1C(C[NH+]2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318464 568622619 /nfs/dbraw/zinc/62/26/19/568622619.db2.gz LADIFIXQDWKEHP-RUZDIDTESA-N 1 0 447.579 4.121 50 0 IIAARO COc1cccc(C[N@H+](C[C@H](O)COC(C)C)C[C@H]2CC(c3ccc(Cl)cc3)=NO2)c1 ZINC000104983025 568624057 /nfs/dbraw/zinc/62/40/57/568624057.db2.gz OJLKOOAHACFCBL-JTHBVZDNSA-N 1 0 446.975 4.130 50 0 IIAARO Cc1c(C(=O)NC[C@H](c2ccsc2)[NH+](C)C)cnn1-c1ccc(Br)cc1 ZINC000025332283 568652747 /nfs/dbraw/zinc/65/27/47/568652747.db2.gz AIKJJATXETUQRT-GOSISDBHSA-N 1 0 433.375 4.037 50 0 IIAARO COCCOc1ccccc1N1CC[NH+](CCC(=O)Nc2cccc3ccccc32)CC1 ZINC000083911929 568785296 /nfs/dbraw/zinc/78/52/96/568785296.db2.gz YFLLEESTPYNNDS-UHFFFAOYSA-N 1 0 433.552 4.016 50 0 IIAARO Cc1cc2c(cc1S(=O)(=O)NCCC[NH+]1CCCCCC1)[nH]c1c2C(=O)CC(C)(C)C1 ZINC000015733767 568816123 /nfs/dbraw/zinc/81/61/23/568816123.db2.gz LPDCRZDWXDJPHO-UHFFFAOYSA-N 1 0 445.629 4.176 50 0 IIAARO O=C(Nc1cccc(C[NH+]2CCCC2)c1)[C@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015774138 568823090 /nfs/dbraw/zinc/82/30/90/568823090.db2.gz KXQWBFKITDMZOE-RUZDIDTESA-N 1 0 425.532 4.493 50 0 IIAARO CCn1c(C[NH+]2CCC(C)CC2)nc2cc(NC(=O)COc3ccccc3OC)ccc21 ZINC000026121322 568852449 /nfs/dbraw/zinc/85/24/49/568852449.db2.gz OPSZHMFHKMOMQK-UHFFFAOYSA-N 1 0 436.556 4.314 50 0 IIAARO Cc1nn(-c2ccccc2)nc1C(=O)NCc1ccccc1-c1ccc(C[NH+](C)C)cc1 ZINC000013003298 568898542 /nfs/dbraw/zinc/89/85/42/568898542.db2.gz AANSLJMIPYTANL-UHFFFAOYSA-N 1 0 425.536 4.234 50 0 IIAARO C[N@H+](Cc1ccccc1CNC(=O)c1ccc(=O)n(-c2ccccc2F)n1)C1CCCCC1 ZINC000089361476 568921162 /nfs/dbraw/zinc/92/11/62/568921162.db2.gz SJVFZTLEYBQCFB-UHFFFAOYSA-N 1 0 448.542 4.066 50 0 IIAARO COc1ccc2c(c1)c(C[NH+]1CCC(C(=O)NCc3ccccc3Cl)CC1)cn2C ZINC000064669646 568943542 /nfs/dbraw/zinc/94/35/42/568943542.db2.gz PWKMUUUAGJKRII-UHFFFAOYSA-N 1 0 425.960 4.369 50 0 IIAARO CC(C)OC[C@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146124 568962073 /nfs/dbraw/zinc/96/20/73/568962073.db2.gz VDEXVGMLLYYPSC-YADHBBJMSA-N 1 0 434.939 4.260 50 0 IIAARO CN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2CCCCCC2)[C@@H]1c1cccs1 ZINC000006725286 568964472 /nfs/dbraw/zinc/96/44/72/568964472.db2.gz RUVHVXDLPJDDCY-VXKWHMMOSA-N 1 0 425.598 4.041 50 0 IIAARO CCN(CC)c1onc(-c2ccccc2)c1C[N@H+](C[C@H](O)COCC(C)C)CC1CC1 ZINC000036246100 568981680 /nfs/dbraw/zinc/98/16/80/568981680.db2.gz YTQUCTZODGXUKQ-QFIPXVFZSA-N 1 0 429.605 4.433 50 0 IIAARO COc1cccc(C[N@H+](C[C@@H](O)Cc2ccccc2)C[C@@H]2CC(c3ccccc3F)=NO2)c1 ZINC000169677429 568989677 /nfs/dbraw/zinc/98/96/77/568989677.db2.gz QIPZYUCOWDXPEF-UPVQGACJSA-N 1 0 448.538 4.433 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@@H]1CCCN(c2ncc(-c3ccc(C)cc3)cn2)C1 ZINC000065023341 569089240 /nfs/dbraw/zinc/08/92/40/569089240.db2.gz JEBZVRYTVWADCV-HSZRJFAPSA-N 1 0 437.632 4.297 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)C1CCN(c2ncc(-c3ccc(F)cc3)cn2)CC1 ZINC000065023862 569089463 /nfs/dbraw/zinc/08/94/63/569089463.db2.gz HNZYSMNXLIHNGZ-UHFFFAOYSA-N 1 0 441.595 4.127 50 0 IIAARO C[C@@H](NC(=O)c1ccccc1Cl)C(=O)NCc1ccccc1C[N@@H+]1CCC[C@@H](C)C1 ZINC000036390774 569097001 /nfs/dbraw/zinc/09/70/01/569097001.db2.gz LDRFRZYNRMYQAY-QZTJIDSGSA-N 1 0 427.976 4.007 50 0 IIAARO COCCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)Cc1ccc2c(c1)CCC(C)(C)O2 ZINC000524731514 569126679 /nfs/dbraw/zinc/12/66/79/569126679.db2.gz AKEZSRFLFIAYCP-BJKOFHAPSA-N 1 0 442.644 4.462 50 0 biogenic IIAARO O=C(C[NH+]1CCC(Cn2cnc3ccccc32)CC1)N1CCC(Cc2ccccc2)CC1 ZINC000036708867 569136169 /nfs/dbraw/zinc/13/61/69/569136169.db2.gz XLKARXMVQUQBJO-UHFFFAOYSA-N 1 0 430.596 4.230 50 0 IIAARO CCCCn1c(SCCCN2CC[NH+](C(C)C)CC2)nc2sc(C)c(C)c2c1=O ZINC000170605475 569143726 /nfs/dbraw/zinc/14/37/26/569143726.db2.gz MUMHQFMAYNIIGS-UHFFFAOYSA-N 1 0 436.691 4.383 50 0 IIAARO CCOc1cc(C[NH+]2CCC(NC(=O)c3cc(C4CC4)n(C(C)(C)C)n3)CC2)ccc1O ZINC000170605923 569143913 /nfs/dbraw/zinc/14/39/13/569143913.db2.gz WTDSQDRKVLKWCD-UHFFFAOYSA-N 1 0 440.588 4.014 50 0 IIAARO Fc1ccccc1[C@H](c1nc(-c2cccc(C[NH+]3CCCCC3)c2)no1)N1CCOCC1 ZINC000170606742 569144452 /nfs/dbraw/zinc/14/44/52/569144452.db2.gz VADRVJONMHBEOQ-HSZRJFAPSA-N 1 0 436.531 4.283 50 0 IIAARO COc1ccc([C@@H]([NH2+]Cc2ccc(OC)nc2)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1 ZINC000170606805 569144538 /nfs/dbraw/zinc/14/45/38/569144538.db2.gz VBUBCNLMYHSBJS-RBBKRZOGSA-N 1 0 427.545 4.329 50 0 IIAARO Cc1ccnc(NC(=O)C2CC[NH+](C[C@H](O)COc3ccc(-c4ccccc4)cc3)CC2)c1 ZINC000071819466 569154693 /nfs/dbraw/zinc/15/46/93/569154693.db2.gz YCWAAQOZWDSDRD-DEOSSOPVSA-N 1 0 445.563 4.147 50 0 IIAARO CCOc1ccc([N+]2=C3CCCCCN3C[C@]2(O)c2ccc(Br)cc2)cc1 ZINC000016852096 569165019 /nfs/dbraw/zinc/16/50/19/569165019.db2.gz HOPXOGWVQMWURW-QFIPXVFZSA-N 1 0 430.366 4.498 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)CSc1nc(C)c(Cc2ccccc2)[nH]1)c1ccco1 ZINC000089967807 569169235 /nfs/dbraw/zinc/16/92/35/569169235.db2.gz MDRBZFLSTZOLCS-HXUWFJFHSA-N 1 0 426.586 4.193 50 0 IIAARO Nc1c2c(nn1-c1cccc(F)c1)nc(NCC[NH+]1CCCCC1)nc2-c1cccc(F)c1 ZINC000037361160 569181581 /nfs/dbraw/zinc/18/15/81/569181581.db2.gz CUTMLMRKKFJWKY-UHFFFAOYSA-N 1 0 449.509 4.241 50 0 IIAARO C[NH+](C)Cc1cccc(NC(=O)C[C@H](c2ccc(Cl)c(Cl)c2)N2CCOCC2)c1 ZINC000253420249 569266844 /nfs/dbraw/zinc/26/68/44/569266844.db2.gz GKGWHKXKKVJIFU-OAQYLSRUSA-N 1 0 436.383 4.457 50 0 IIAARO O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000013095709 569309494 /nfs/dbraw/zinc/30/94/94/569309494.db2.gz CERZXCAKZXUZOP-VWLOTQADSA-N 1 0 428.532 4.250 50 0 IIAARO O=C(CN1C(=O)/C(=C\c2cccc(Cl)c2)Sc2ccccc21)NCC[NH+]1CCCC1 ZINC000020181084 569355230 /nfs/dbraw/zinc/35/52/30/569355230.db2.gz FKMKANJAJAWHRN-RCCKNPSSSA-N 1 0 441.984 4.032 50 0 IIAARO C[N@H+](C1CCCC1)C(C)(C)C(=O)OCC(=O)Nc1ccc(Br)cc1Cl ZINC000095466532 569370937 /nfs/dbraw/zinc/37/09/37/569370937.db2.gz AYFXSGFQEUHJHD-UHFFFAOYSA-N 1 0 431.758 4.237 50 0 IIAARO CCN(C(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000095942682 569375549 /nfs/dbraw/zinc/37/55/49/569375549.db2.gz OIKVKTRDLRYAOV-QHCPKHFHSA-N 1 0 448.542 4.164 50 0 IIAARO Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)[NH2+][C@H](C)C[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000095945578 569375852 /nfs/dbraw/zinc/37/58/52/569375852.db2.gz NVLHNRBGXRTCBC-JKIFEVAISA-N 1 0 448.530 4.127 50 0 IIAARO COc1ccc(C[NH+]2CCC(NC(=O)c3cc4c(cccc4Cl)[nH]3)CC2)cc1OC ZINC000096116583 569383805 /nfs/dbraw/zinc/38/38/05/569383805.db2.gz SXZAPBWVZHDHPN-UHFFFAOYSA-N 1 0 427.932 4.233 50 0 IIAARO COc1ccc(OC)c(-c2cc(CN(CC[NH+](C)C)C(=O)c3ccccc3Cl)no2)c1 ZINC000096210700 569386494 /nfs/dbraw/zinc/38/64/94/569386494.db2.gz BBQRYYQWGSWDKN-UHFFFAOYSA-N 1 0 443.931 4.216 50 0 IIAARO C[C@@H]([NH2+]CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1ccc(-c2ccccc2)cc1 ZINC000096316530 569392707 /nfs/dbraw/zinc/39/27/07/569392707.db2.gz DYUXDNCVYRXHQB-CJFMBICVSA-N 1 0 448.588 4.225 50 0 IIAARO CC[NH+]1CCN(c2ccccc2NC(=O)c2cc3ccc(Br)cc3[nH]2)CC1 ZINC000029992290 569440153 /nfs/dbraw/zinc/44/01/53/569440153.db2.gz FHEZXAKZMNKUAR-UHFFFAOYSA-N 1 0 427.346 4.325 50 0 IIAARO Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)[NH2+][C@H](C)C[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000230251690 569440581 /nfs/dbraw/zinc/44/05/81/569440581.db2.gz NVLHNRBGXRTCBC-KEYYUXOJSA-N 1 0 448.530 4.127 50 0 IIAARO Cc1c2occ(-c3ccccc3)c2cc2c(C)c(CC(=O)NCCC[NH+](C)C)c(=O)oc12 ZINC000008791447 569476211 /nfs/dbraw/zinc/47/62/11/569476211.db2.gz NXTLMTRZGLNBAC-UHFFFAOYSA-N 1 0 432.520 4.433 50 0 biogenic IIAARO C[C@H](CC[NH+]1CCN(c2ccccc2)CC1)NC(=O)c1csc(-c2ccsc2)n1 ZINC000040092566 569487516 /nfs/dbraw/zinc/48/75/16/569487516.db2.gz IPXXKPDEIRJFHY-QGZVFWFLSA-N 1 0 426.611 4.202 50 0 IIAARO Cc1occc1C(=O)Nc1cc(NC(=O)NC[C@H](c2cccs2)[NH+](C)C)ccc1F ZINC000040105590 569488296 /nfs/dbraw/zinc/48/82/96/569488296.db2.gz IULLNGMAQNPOTI-GOSISDBHSA-N 1 0 430.505 4.465 50 0 IIAARO C[NH+](C)[C@@H](CNC(=O)Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cccs1 ZINC000040121658 569489557 /nfs/dbraw/zinc/48/95/57/569489557.db2.gz CZCWXVCSZTYKOU-KRWDZBQOSA-N 1 0 442.507 4.028 50 0 IIAARO CC[NH+]1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccn3)=NN12 ZINC000008970777 569492017 /nfs/dbraw/zinc/49/20/17/569492017.db2.gz GWNVRXFRJMDRCS-LJQANCHMSA-N 1 0 427.346 4.200 50 0 IIAARO CC[NH+](CC)CCOc1ccccc1CNC(=O)c1cc2c(nc3sccn23)s1 ZINC000040151636 569493291 /nfs/dbraw/zinc/49/32/91/569493291.db2.gz WWDPSSZEDOZHJI-UHFFFAOYSA-N 1 0 428.583 4.261 50 0 IIAARO COc1cccc(C[N@H+](C[C@@H](O)Cc2ccccc2)C[C@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000245279927 569502045 /nfs/dbraw/zinc/50/20/45/569502045.db2.gz JXRLMHSLBVGCKH-AZGAKELHSA-N 1 0 448.538 4.433 50 0 IIAARO COc1ccc(NC(=O)[C@H]2C[C@H](C(C)C)[NH2+][C@]23C(=O)Nc2c3cc(Cl)cc2C)cc1 ZINC000009129836 569505863 /nfs/dbraw/zinc/50/58/63/569505863.db2.gz DFDUFODJJWIFOE-PWHSHALESA-N 1 0 427.932 4.077 50 0 IIAARO CC[N@@H+]1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2cc(OC)ccc2OC)C1 ZINC000009151108 569507381 /nfs/dbraw/zinc/50/73/81/569507381.db2.gz YLROMNCXLUWCPC-UHFFFAOYSA-N 1 0 440.569 4.256 50 0 IIAARO CC[N@@H+]1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccc(OC)cc2OC)C1 ZINC000009151124 569507447 /nfs/dbraw/zinc/50/74/47/569507447.db2.gz SPBKNQOVPGGSKT-UHFFFAOYSA-N 1 0 440.569 4.256 50 0 IIAARO C[NH+](C)CCN(C(=O)c1ccc(Br)s1)c1nc2ccc(F)cc2s1 ZINC000009151864 569507607 /nfs/dbraw/zinc/50/76/07/569507607.db2.gz BYNVXIWQKJVNIO-UHFFFAOYSA-N 1 0 428.352 4.468 50 0 IIAARO CC[NH+](CC)CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1ccc(OC)cc1 ZINC000009328299 569522811 /nfs/dbraw/zinc/52/28/11/569522811.db2.gz AFPGJXKBBFKVIW-QHCPKHFHSA-N 1 0 434.536 4.305 50 0 IIAARO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@@H](C)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000009344967 569524088 /nfs/dbraw/zinc/52/40/88/569524088.db2.gz PQXSOSQPYYSPCQ-QGZVFWFLSA-N 1 0 449.551 4.245 50 0 IIAARO COc1ccc(-c2oc3ncn(CCC[NH+](C)C)c(=N)c3c2-c2ccc(OC)cc2)cc1 ZINC000009486117 569539599 /nfs/dbraw/zinc/53/95/99/569539599.db2.gz VAGXIEALFQVKEF-UHFFFAOYSA-N 1 0 432.524 4.412 50 0 IIAARO Cc1nn(-c2ccccc2)c2nc(C)c(CCC(=O)NC[C@H]3CC[N@@H+](CC(C)C)C3)c(C)c12 ZINC000009610219 569552457 /nfs/dbraw/zinc/55/24/57/569552457.db2.gz BVGQAAWDAMJAAD-JOCHJYFZSA-N 1 0 447.627 4.372 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2cc(C3CC3)nn2-c2ccccc2)[NH+]2CCCC2)cc1 ZINC000009640817 569555491 /nfs/dbraw/zinc/55/54/91/569555491.db2.gz HTFTYUJXPOEPGS-VWLOTQADSA-N 1 0 430.552 4.325 50 0 IIAARO COc1ccc([C@@H]2C[N@H+](Cc3ccccn3)C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000169679307 569587296 /nfs/dbraw/zinc/58/72/96/569587296.db2.gz HEIHNEJRGMHETE-KCWPFWIISA-N 1 0 447.554 4.494 50 0 IIAARO COc1cc(C(=O)N2CC[NH+](C3CCC(c4ccccc4)CC3)CC2)cc(OC)c1OC ZINC000009849717 193907424 /nfs/dbraw/zinc/90/74/24/193907424.db2.gz KPNFGZVXORFWLB-UHFFFAOYSA-N 1 0 438.568 4.197 50 0 IIAARO O=C(CC[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000008857495 132296367 /nfs/dbraw/zinc/29/63/67/132296367.db2.gz IQRKWFQONWMZEP-UHFFFAOYSA-N 1 0 427.854 4.389 50 0 IIAARO Cc1ccc(OCCCC(=O)Nc2cc(Br)ccc2N2CC[NH+](C)CC2)cc1 ZINC000009220737 132309506 /nfs/dbraw/zinc/30/95/06/132309506.db2.gz ZOGILCUGVHRUQO-UHFFFAOYSA-N 1 0 446.389 4.307 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)COc3c(C)cc(C)cc3Br)cc2)CC1 ZINC000009426147 132316687 /nfs/dbraw/zinc/31/66/87/132316687.db2.gz SGXURIBJGMLNDY-UHFFFAOYSA-N 1 0 446.389 4.225 50 0 IIAARO C[C@@H](C(=O)N1CCCc2c3cc(O)ccc3oc(=O)c21)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000009560318 132321362 /nfs/dbraw/zinc/32/13/62/132321362.db2.gz TXACFSMJJLLCMS-SFHVURJKSA-N 1 0 446.547 4.121 50 0 IIAARO O=S(=O)(Nc1ccc(N2CCC([NH2+]CCc3cccs3)CC2)cc1)c1ccccc1 ZINC000011785335 132339697 /nfs/dbraw/zinc/33/96/97/132339697.db2.gz JDYMYXOEAVSTKF-UHFFFAOYSA-N 1 0 441.622 4.350 50 0 IIAARO Cc1ccc(C[N@@H+](C)[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 ZINC000013058965 132343711 /nfs/dbraw/zinc/34/37/11/132343711.db2.gz SDTSWTGMTZMNNV-QGZVFWFLSA-N 1 0 435.490 4.309 50 0 IIAARO CC(C)[N@H+](Cc1cnn(C)c1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000012224739 519662564 /nfs/dbraw/zinc/66/25/64/519662564.db2.gz VZSSJGQOECMRQV-UHFFFAOYSA-N 1 0 443.551 4.471 50 0 IIAARO CC(=O)Nc1ccc(-c2cc(C(=O)NCCC[NH+]3CCCCC3)c3ccccc3n2)cc1 ZINC000021662883 519707941 /nfs/dbraw/zinc/70/79/41/519707941.db2.gz QQFCEKVGDWLPET-UHFFFAOYSA-N 1 0 430.552 4.466 50 0 IIAARO CC(C)CNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000035907812 519740159 /nfs/dbraw/zinc/74/01/59/519740159.db2.gz LPXDQHXXBPITLN-FYYLOGMGSA-N 1 0 445.529 4.341 50 0 IIAARO CC[NH+](CC)CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1F)S2 ZINC000020734619 520620116 /nfs/dbraw/zinc/62/01/16/520620116.db2.gz KDHARUYXMZCVFO-RCCKNPSSSA-N 1 0 427.545 4.373 50 0 IIAARO CCOC(=O)C[C@@H](NC(=O)N1CCC(C[N@H+]2C[C@H](C)C[C@H](C)C2)CC1)c1ccccc1 ZINC000021718223 520840758 /nfs/dbraw/zinc/84/07/58/520840758.db2.gz BDYBUTZKYMFESG-ZRCGQRJVSA-N 1 0 429.605 4.080 50 0 IIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1)C(c1ccc(OC)cc1)=N2 ZINC000035372487 521584572 /nfs/dbraw/zinc/58/45/72/521584572.db2.gz AYBBVQWNPIXYOE-UHFFFAOYSA-N 1 0 436.581 4.080 50 0 IIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(OC)cc1)C(c1ccccc1)=N2 ZINC000035372890 521585525 /nfs/dbraw/zinc/58/55/25/521585525.db2.gz TWGRMWALGLXHAL-UHFFFAOYSA-N 1 0 436.581 4.080 50 0 IIAARO CC[NH+]1CCN(CC(=O)Nc2nc(-c3ccc(C)cc3)cc(-c3ccc(Cl)cc3)n2)CC1 ZINC000021659572 521676908 /nfs/dbraw/zinc/67/69/08/521676908.db2.gz MTCNUACURYAOJE-UHFFFAOYSA-N 1 0 449.986 4.348 50 0 IIAARO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(F)cc2Cl)CC1 ZINC000012609883 521698703 /nfs/dbraw/zinc/69/87/03/521698703.db2.gz MLPJQVCMUQOHKN-UHFFFAOYSA-N 1 0 426.319 4.292 50 0 IIAARO COc1cc(Br)c(Cc2c3cc(OC)c(OC)cc3cc[n+]2C)cc1OC ZINC000001318737 522023358 /nfs/dbraw/zinc/02/33/58/522023358.db2.gz FZZHWAIYQSBHLO-UHFFFAOYSA-N 1 0 433.322 4.052 50 0 biogenic IIAARO CN(C)c1ccccc1C(=O)NC[C@@H]1CCC2(CC[NH+](CCCc3ccccc3)CC2)O1 ZINC000011840810 522288762 /nfs/dbraw/zinc/28/87/62/522288762.db2.gz OGKUYEVFZAUMTE-QHCPKHFHSA-N 1 0 435.612 4.129 50 0 IIAARO COc1cc(NC(=O)CC[C@@H]2CCC[N@H+](Cc3ccc(F)c(OC)c3)C2)cc(OC)c1 ZINC000012714080 522652214 /nfs/dbraw/zinc/65/22/14/522652214.db2.gz MSRNULIQIBVDIP-KRWDZBQOSA-N 1 0 430.520 4.482 50 0 IIAARO COc1cc(NC(=O)NCC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000021174877 522692617 /nfs/dbraw/zinc/69/26/17/522692617.db2.gz KVNPTLWWZDZBFD-UHFFFAOYSA-N 1 0 447.963 4.400 50 0 IIAARO COc1ccc(-c2n[nH]cc2C[NH+]2CCC(n3nccc3NC(=O)C(C)(C)C)CC2)cc1 ZINC000012304779 523183695 /nfs/dbraw/zinc/18/36/95/523183695.db2.gz ITOACSWPUHSDBE-UHFFFAOYSA-N 1 0 436.560 4.104 50 0 IIAARO C[N@H+](Cc1ccoc1)Cc1cccc(OC2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)c1 ZINC000012242629 523476052 /nfs/dbraw/zinc/47/60/52/523476052.db2.gz VXMXKKIZZRALEG-UHFFFAOYSA-N 1 0 448.567 4.197 50 0 IIAARO CCn1nc(C)cc1C(=O)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2C)CC1 ZINC000012762413 523673462 /nfs/dbraw/zinc/67/34/62/523673462.db2.gz MXTADUSKXFMUFR-XMMPIXPASA-N 1 0 438.616 4.053 50 0 IIAARO CC[C@@]1(C2CC[NH+](CC[C@H](C)c3ccc(C)o3)CC2)NC(=O)N(Cc2ccccn2)C1=O ZINC000012246915 523735951 /nfs/dbraw/zinc/73/59/51/523735951.db2.gz MLXBOHFCTACWAB-BVZFJXPGSA-N 1 0 438.572 4.089 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+](Cc3cc(C)c(O)c(C)c3)CC2)c(Cl)c1 ZINC000012581206 523925946 /nfs/dbraw/zinc/92/59/46/523925946.db2.gz JVDSZTQUVRWGPU-UHFFFAOYSA-N 1 0 446.975 4.082 50 0 IIAARO COCCNC(=O)c1ccc(OC)cc1OC1CC[NH+](CC[C@@H](C)c2ccc(C)o2)CC1 ZINC000012300613 523925985 /nfs/dbraw/zinc/92/59/85/523925985.db2.gz WHJGOUDAZZXEBO-GOSISDBHSA-N 1 0 444.572 4.010 50 0 IIAARO COc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1 ZINC000012465074 524027976 /nfs/dbraw/zinc/02/79/76/524027976.db2.gz MJPRLFSUKLTXAY-IBGZPJMESA-N 1 0 426.557 4.021 50 0 IIAARO COc1ccc(C[N@@H+]2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1Cn1cncn1 ZINC000012706291 524029557 /nfs/dbraw/zinc/02/95/57/524029557.db2.gz WHUDRYRLXIKDNU-QFIPXVFZSA-N 1 0 448.567 4.217 50 0 IIAARO CCc1ccc([C@H](CNC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)[NH+](C)C)cc1 ZINC000012778063 524048758 /nfs/dbraw/zinc/04/87/58/524048758.db2.gz DHQBEAIENRRPST-FCHUYYIVSA-N 1 0 429.992 4.076 50 0 IIAARO Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2[C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c1 ZINC000012548362 524123015 /nfs/dbraw/zinc/12/30/15/524123015.db2.gz IMGDVTMJJQDSIA-HSZRJFAPSA-N 1 0 437.482 4.433 50 0 IIAARO Cc1cccc(CNC(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)n1 ZINC000012297811 524427351 /nfs/dbraw/zinc/42/73/51/524427351.db2.gz PMCQFZYRKUCHSJ-UHFFFAOYSA-N 1 0 429.564 4.406 50 0 IIAARO Cc1cc(C)n(CCCn2cnc3sc4c(c3c2=O)CC[C@H]([NH2+]Cc2ccccc2)C4)n1 ZINC000020779734 524527594 /nfs/dbraw/zinc/52/75/94/524527594.db2.gz UTXSQUZDJWQDCZ-FQEVSTJZSA-N 1 0 447.608 4.009 50 0 IIAARO Cc1ccccc1CN(C(=O)C1CCCC1)c1ccc(CC(=O)NCC[NH+]2CCCC2)cc1 ZINC000034679741 525118559 /nfs/dbraw/zinc/11/85/59/525118559.db2.gz BBBOEQBKCJOLOE-UHFFFAOYSA-N 1 0 447.623 4.473 50 0 IIAARO C[C@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1cccc(Cl)c1 ZINC000012796064 525305342 /nfs/dbraw/zinc/30/53/42/525305342.db2.gz CWNKNHHGRJVXRD-SJCJKPOMSA-N 1 0 425.838 4.297 50 0 IIAARO COc1ccc([C@H](CNC(=O)Cc2ccc(Br)cc2)[NH+]2CCCCC2)cc1 ZINC000012569060 525356092 /nfs/dbraw/zinc/35/60/92/525356092.db2.gz QTOQDOVYMOJRLJ-NRFANRHFSA-N 1 0 431.374 4.344 50 0 IIAARO C[C@H]([NH2+]C[C@@H](c1c[nH]c2ccccc21)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000012862749 525383679 /nfs/dbraw/zinc/38/36/79/525383679.db2.gz GVUBDKKNTWIWLF-PGRDOPGGSA-N 1 0 441.531 4.323 50 0 IIAARO COc1cccc(-c2nn(-c3ccccc3)cc2C[NH+]2CCC(C(=O)N3CCCC3)CC2)c1 ZINC000012459645 525729190 /nfs/dbraw/zinc/72/91/90/525729190.db2.gz NJWGUYUSPDOCPP-UHFFFAOYSA-N 1 0 444.579 4.382 50 0 IIAARO Cc1ccsc1C[N@@H+]1CCC[C@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 ZINC000012707013 525845934 /nfs/dbraw/zinc/84/59/34/525845934.db2.gz VEJYBVZVULSUJB-HSZRJFAPSA-N 1 0 425.642 4.393 50 0 IIAARO Cc1ccc(C(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](C3Cc4ccccc4C3)CC2)cc1 ZINC000012432810 526074729 /nfs/dbraw/zinc/07/47/29/526074729.db2.gz JIQCWXLJFTXJNW-MHZLTWQESA-N 1 0 432.608 4.496 50 0 IIAARO O=C(CC[C@@H]1CCC[N@@H+](Cc2ccc(OCCO)cc2)C1)NCc1ccccc1Cl ZINC000012372934 526554670 /nfs/dbraw/zinc/55/46/70/526554670.db2.gz BFVYXCFFXCZCCD-IBGZPJMESA-N 1 0 430.976 4.020 50 0 IIAARO O=C(c1ccc(OC2CC[NH+](Cc3cc(=O)c4ccccc4[nH]3)CC2)cc1)N1CCCC1 ZINC000012304931 526706813 /nfs/dbraw/zinc/70/68/13/526706813.db2.gz NAPZZCPHBINDDF-UHFFFAOYSA-N 1 0 431.536 4.220 50 0 IIAARO O=C(COc1ccccc1C1SCCS1)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000021939571 526988839 /nfs/dbraw/zinc/98/88/39/526988839.db2.gz NCEZFZLRIRJEML-UHFFFAOYSA-N 1 0 428.623 4.456 50 0 IIAARO O=C1N(CCc2ccccc2)C[C@@H]2C[C@@H](c3ccc(Oc4ncccn4)cc3)[N@@H+]3CCC[C@@]123 ZINC000012301805 527037938 /nfs/dbraw/zinc/03/79/38/527037938.db2.gz QAUJFGLWZANEKF-DPPGTGKWSA-N 1 0 440.547 4.249 50 0 IIAARO O=C(Cc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2cccn2-c2cccnc2)CC1 ZINC000012303725 527284013 /nfs/dbraw/zinc/28/40/13/527284013.db2.gz VBRQKYINTRJIOJ-UHFFFAOYSA-N 1 0 440.551 4.087 50 0 IIAARO O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCC[N@@H+](C2CSCCSC2)C1 ZINC000012304221 527433464 /nfs/dbraw/zinc/43/34/64/527433464.db2.gz VFQDVWHRCKPIHH-KRWDZBQOSA-N 1 0 429.611 4.373 50 0 IIAARO O=C(NC1CCCC1)c1ccc(N2CCC([NH2+]Cc3ccc(-n4cccn4)cc3)CC2)cc1 ZINC000012247799 527511442 /nfs/dbraw/zinc/51/14/42/527511442.db2.gz IRLRZFDMAJMGDJ-UHFFFAOYSA-N 1 0 443.595 4.303 50 0 IIAARO Cc1nn(C(C)(C)C)c2nc(C)c(CCC(=O)NC[C@H]3CC[N@@H+](C4CCCC4)C3)c(C)c12 ZINC000021167557 527576249 /nfs/dbraw/zinc/57/62/49/527576249.db2.gz VEXVHQFXIZGXIF-HXUWFJFHSA-N 1 0 439.648 4.425 50 0 IIAARO Cc1nn(C)c(Cl)c1C[N@@H+]1CCC[C@H](C(=O)Nc2ccc(-c3cscn3)cc2)C1 ZINC000012471864 527666084 /nfs/dbraw/zinc/66/60/84/527666084.db2.gz WNDWGJZPJBORCN-INIZCTEOSA-N 1 0 429.977 4.356 50 0 IIAARO CC[C@@H](C)[N@H+](CCNC(=O)CCC(=O)N1CCOc2ccc(C)cc21)C1CCCCC1 ZINC000006798184 535554309 /nfs/dbraw/zinc/55/43/09/535554309.db2.gz PPFUDBJUIGBUQM-HXUWFJFHSA-N 1 0 429.605 4.050 50 0 IIAARO CCCC(=O)N(c1ccc(OC)c(OC)c1)C1CC[NH+](Cc2ccc(O)c(OC)c2)CC1 ZINC000034683267 555818794 /nfs/dbraw/zinc/81/87/94/555818794.db2.gz RPHDVCBYIBWOJP-UHFFFAOYSA-N 1 0 442.556 4.216 50 0 IIAARO Cc1ccc(N(C[C@@H](O)C[NH+]2CCCCC2)S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000008731991 556204393 /nfs/dbraw/zinc/20/43/93/556204393.db2.gz MNXIYACIZQNNIN-DEOSSOPVSA-N 1 0 438.593 4.190 50 0 IIAARO COc1cc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)cc(OC)c1Br ZINC000032761948 556331640 /nfs/dbraw/zinc/33/16/40/556331640.db2.gz MPRRANYJGDKVTB-AWEZNQCLSA-N 1 0 439.375 4.095 50 0 IIAARO CCOc1ccc(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)cc1 ZINC000011753598 556348775 /nfs/dbraw/zinc/34/87/75/556348775.db2.gz ILEJGZJMOPTASS-UHFFFAOYSA-N 1 0 434.540 4.380 50 0 IIAARO O=C(c1cc(-c2ccccc2F)n[nH]1)N1CC[C@]2(C1)CCC[N@@H+](Cc1ccccc1F)C2 ZINC000011818982 556361031 /nfs/dbraw/zinc/36/10/31/556361031.db2.gz CRFHLIYXOJMJPC-RUZDIDTESA-N 1 0 436.506 4.483 50 0 IIAARO CCOc1cccc(C[NH+]2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)c1 ZINC000011844021 556367014 /nfs/dbraw/zinc/36/70/14/556367014.db2.gz RFXLYYHMPUWNTQ-RUZDIDTESA-N 1 0 448.567 4.445 50 0 IIAARO COc1cccc(C[N@@H+]2CCC[C@]3(CCN(C(=O)c4csc(C(C)C)n4)C3)C2)c1OC ZINC000011954058 556380728 /nfs/dbraw/zinc/38/07/28/556380728.db2.gz NIBBKQKNCNGHQP-DEOSSOPVSA-N 1 0 443.613 4.412 50 0 IIAARO COc1ccccc1[C@@H](C)[NH2+]CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000014169654 556380961 /nfs/dbraw/zinc/38/09/61/556380961.db2.gz ZWUXYZYQFUKUDD-QGZVFWFLSA-N 1 0 438.549 4.412 50 0 IIAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccsc2)CCO3)C1 ZINC000012001482 556385872 /nfs/dbraw/zinc/38/58/72/556385872.db2.gz KFBHKTZFZDYYFR-QFIPXVFZSA-N 1 0 441.641 4.223 50 0 IIAARO CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000014200471 556391063 /nfs/dbraw/zinc/39/10/63/556391063.db2.gz AVGOSSNFJRKQDU-VXKWHMMOSA-N 1 0 427.976 4.048 50 0 IIAARO COc1ccc(CC[N@@H+]2CCC[C@H](CN(C)Cc3c(OC)cc(OC)cc3OC)C2)cc1 ZINC000012053816 556393218 /nfs/dbraw/zinc/39/32/18/556393218.db2.gz LGCBWDTYSGZZTR-OAQYLSRUSA-N 1 0 442.600 4.108 50 0 IIAARO COc1ccc(CC[N@@H+]2CCC[C@@H](CN(C)Cc3c(OC)cc(OC)cc3OC)C2)cc1 ZINC000012053813 556393233 /nfs/dbraw/zinc/39/32/33/556393233.db2.gz LGCBWDTYSGZZTR-NRFANRHFSA-N 1 0 442.600 4.108 50 0 IIAARO CCC(=O)c1ccc(OC[C@H](O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000014238434 556400346 /nfs/dbraw/zinc/40/03/46/556400346.db2.gz JEAIKYLDUVSQGX-IFMALSPDSA-N 1 0 425.525 4.017 50 0 IIAARO Cc1ccc(-c2noc(COc3ccccc3C(=O)N3CC[NH+](CC(C)C)CC3)n2)cc1 ZINC000032579180 556404788 /nfs/dbraw/zinc/40/47/88/556404788.db2.gz NIOZCDKPOCRWGJ-UHFFFAOYSA-N 1 0 434.540 4.038 50 0 IIAARO C[NH+]1CCC2(CC1)C[C@H](NC(=O)c1cc(C3CC3)nn1-c1ccccc1)c1ccccc1O2 ZINC000014246566 556406565 /nfs/dbraw/zinc/40/65/65/556406565.db2.gz FNOMWIPHUIJOKS-QHCPKHFHSA-N 1 0 442.563 4.468 50 0 IIAARO CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1 ZINC000032820806 556412456 /nfs/dbraw/zinc/41/24/56/556412456.db2.gz UDSPRHRHJISQBE-SFHVURJKSA-N 1 0 435.996 4.068 50 0 IIAARO CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1ccsc1)CC2 ZINC000014533794 556422172 /nfs/dbraw/zinc/42/21/72/556422172.db2.gz KQRSIWSEQZDRIC-UHFFFAOYSA-N 1 0 440.613 4.031 50 0 IIAARO CCN1CC[NH+](C2(CNC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)CCCCC2)CC1 ZINC000028293531 556451011 /nfs/dbraw/zinc/45/10/11/556451011.db2.gz JZEWOBRRPVKXOE-FQEVSTJZSA-N 1 0 436.040 4.181 50 0 IIAARO Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@@H+](CCC(C)C)CC3)c1 ZINC000014958142 556463115 /nfs/dbraw/zinc/46/31/15/556463115.db2.gz NHBLNSJZCGHRGQ-QFIPXVFZSA-N 1 0 425.621 4.316 50 0 IIAARO CCc1c(C(=O)NCc2cc3ccccc3s2)c(=O)cc(C)n1C[C@H]1CCC[N@H+]1CC ZINC000014998258 556478611 /nfs/dbraw/zinc/47/86/11/556478611.db2.gz DJCXLBFQZLABSU-LJQANCHMSA-N 1 0 437.609 4.348 50 0 IIAARO O=S(=O)(NC[C@@H]1CCC[N@H+](Cc2cc3ccccc3o2)C1)c1cccc2cccnc21 ZINC000015062840 556491092 /nfs/dbraw/zinc/49/10/92/556491092.db2.gz DFEUCVZIMKQFMM-SFHVURJKSA-N 1 0 435.549 4.172 50 0 IIAARO Cc1ccc(C(=O)N2CCC(Oc3ccc(C[N@@H+](C)Cc4cnn(C)c4)cc3)CC2)s1 ZINC000015070684 556495829 /nfs/dbraw/zinc/49/58/29/556495829.db2.gz WVPQXBDZQUVLDM-UHFFFAOYSA-N 1 0 438.597 4.106 50 0 IIAARO O=C(NC[C@H]1CCC[N@H+](Cc2nc(-c3ccccc3)cs2)C1)c1ccc2c(c1)OCO2 ZINC000015077850 556500017 /nfs/dbraw/zinc/50/00/17/556500017.db2.gz KHRXEFUZHQGSHT-QGZVFWFLSA-N 1 0 435.549 4.181 50 0 IIAARO CCOc1ccc(NC(=O)c2c(NC(=O)C[NH2+]C(C)C)sc3c2CC[C@H](C)C3)cc1 ZINC000004554389 556503171 /nfs/dbraw/zinc/50/31/71/556503171.db2.gz PUDQSBBFMASZRQ-HNNXBMFYSA-N 1 0 429.586 4.460 50 0 IIAARO COc1cc(NC(C)=O)ccc1NC(=O)C1C[NH+](C(c2ccccc2)c2ccccc2)C1 ZINC000030819495 556506883 /nfs/dbraw/zinc/50/68/83/556506883.db2.gz GDZDLTBPNWPTLD-UHFFFAOYSA-N 1 0 429.520 4.314 50 0 IIAARO COc1cc(C[NH2+]CCCN2CCOCC2)ccc1OCc1ccc(Cl)cc1Cl ZINC000013566316 556519176 /nfs/dbraw/zinc/51/91/76/556519176.db2.gz SMIMVFAENBZAIU-UHFFFAOYSA-N 1 0 439.383 4.393 50 0 IIAARO COc1ccc(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2ccc(Cl)cc23)cc1 ZINC000013592047 556529990 /nfs/dbraw/zinc/52/99/90/556529990.db2.gz PTIRECZQNMAZLK-QUZZAMIASA-N 1 0 427.932 4.159 50 0 IIAARO COC(=O)c1ccccc1NC(=O)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000015723543 556545662 /nfs/dbraw/zinc/54/56/62/556545662.db2.gz NRMAIFLGTFKTIN-UHFFFAOYSA-N 1 0 429.520 4.048 50 0 IIAARO CCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@@H]2c2ccccc2)CC1 ZINC000036344292 556596981 /nfs/dbraw/zinc/59/69/81/556596981.db2.gz WAPMMZLUWVPJLQ-RUZDIDTESA-N 1 0 447.579 4.256 50 0 IIAARO C[C@H](c1nc2ccccc2s1)N(C)CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000248006203 556655596 /nfs/dbraw/zinc/65/55/96/556655596.db2.gz ONHKFYKOVFBFCW-APWZRJJASA-N 1 0 437.565 4.424 50 0 IIAARO O=C(CC[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1)N1CCN(c2ccccn2)CC1 ZINC000019110759 556699951 /nfs/dbraw/zinc/69/99/51/556699951.db2.gz FWAIJFONBIQHCY-FQEVSTJZSA-N 1 0 426.992 4.076 50 0 IIAARO CC(C)n1cc(CN2CCC[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1 ZINC000019224021 556716664 /nfs/dbraw/zinc/71/66/64/556716664.db2.gz XKZFVQHJIVWCAC-JOCHJYFZSA-N 1 0 435.538 4.269 50 0 IIAARO Cc1ccc(C)n1-c1cccnc1N1CCC(C(=O)N2CCC([NH+]3CCCCC3)CC2)CC1 ZINC000033034507 556716811 /nfs/dbraw/zinc/71/68/11/556716811.db2.gz IIONKCIUBGJSFM-UHFFFAOYSA-N 1 0 449.643 4.182 50 0 IIAARO COc1ccccc1CCC(=O)N1CCC[C@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000055099566 556734626 /nfs/dbraw/zinc/73/46/26/556734626.db2.gz LPXGHNNOETUSMI-QHCPKHFHSA-N 1 0 442.003 4.094 50 0 IIAARO O=C(CCc1ccc(Cl)cc1)N1CCC[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000055252563 556738931 /nfs/dbraw/zinc/73/89/31/556738931.db2.gz HMKFSLLMQOKBEB-QHCPKHFHSA-N 1 0 429.967 4.225 50 0 IIAARO COc1cccc([C@@H](CNC(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)[NH+](C)C)c1 ZINC000058880451 556792466 /nfs/dbraw/zinc/79/24/66/556792466.db2.gz XPPNPPNISVSUMB-HXUWFJFHSA-N 1 0 447.461 4.324 50 0 IIAARO CCC[NH+]1CCC(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2-n2cccc2)CC1 ZINC000060371856 556803289 /nfs/dbraw/zinc/80/32/89/556803289.db2.gz SKFJFTCCZJFASP-UHFFFAOYSA-N 1 0 445.489 4.286 50 0 IIAARO O=C1CC[N@H+](Cc2ccc(C(F)(F)F)cc2)CCN1Cc1cc2c(cc1Cl)OCO2 ZINC000064044336 556822485 /nfs/dbraw/zinc/82/24/85/556822485.db2.gz OYDFZSQWWLQPAI-UHFFFAOYSA-N 1 0 440.849 4.322 50 0 IIAARO Cc1cc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nc(N2CCCC2)[nH+]1 ZINC000064799737 556827009 /nfs/dbraw/zinc/82/70/09/556827009.db2.gz LQVWCHYKQAISGM-UHFFFAOYSA-N 1 0 427.552 4.015 50 0 IIAARO Cc1ccc(NC(=O)N2CCN(c3cc(C)[nH+]c(N4CCCCC4)n3)CC2)c(Cl)c1 ZINC000065362089 556834025 /nfs/dbraw/zinc/83/40/25/556834025.db2.gz KNIUFDATOOPDOW-UHFFFAOYSA-N 1 0 428.968 4.091 50 0 IIAARO COCc1ncc(C[N@@H+]2CC[C@@H](c3ccnc(-c4ccc(-c5cc[nH]n5)cc4)c3)C2)cn1 ZINC000065409598 556836189 /nfs/dbraw/zinc/83/61/89/556836189.db2.gz GLDKBGVCNCKRTI-JOCHJYFZSA-N 1 0 426.524 4.065 50 0 IIAARO COc1ccc(CCC2CC[NH+]([C@@H]3CC(=O)N(Cc4ccc(Cl)cc4)C3=O)CC2)cc1 ZINC000019890206 556939284 /nfs/dbraw/zinc/93/92/84/556939284.db2.gz AFXBKLWMMCKJQP-HSZRJFAPSA-N 1 0 440.971 4.321 50 0 IIAARO Cn1ncc2c1nc(N1CC[NH+](C3CCCCC3)CC1)nc2Nc1cccc(Cl)c1 ZINC000033266211 556976840 /nfs/dbraw/zinc/97/68/40/556976840.db2.gz UDTFEGQNLFLYOA-UHFFFAOYSA-N 1 0 425.968 4.215 50 0 IIAARO O[C@H](COC12CC3CC(CC(C3)C1)C2)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000023114566 557005637 /nfs/dbraw/zinc/00/56/37/557005637.db2.gz OYSWZDMFMLTMCJ-ZKTHROLGSA-N 1 0 438.534 4.174 50 0 IIAARO COc1c(C)cc(C(=O)[C@H]2CCC[N@H+](Cc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1C ZINC000020350878 557009206 /nfs/dbraw/zinc/00/92/06/557009206.db2.gz HCNYAQRZYHCMDH-NRFANRHFSA-N 1 0 447.579 4.205 50 0 IIAARO CC[NH+](CC)CCN(C(=O)c1ccc(C(=O)OC)cc1)c1nc2c(cc(F)cc2F)s1 ZINC000013958426 557015812 /nfs/dbraw/zinc/01/58/12/557015812.db2.gz IYHBHMDVTOYBKH-UHFFFAOYSA-N 1 0 447.507 4.350 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)Nc1cc(OC)c(OC)cc1Br)CC(C)C ZINC000072019858 557021159 /nfs/dbraw/zinc/02/11/59/557021159.db2.gz OJDKAGIXXKAVJS-AWEZNQCLSA-N 1 0 430.387 4.344 50 0 IIAARO C[NH+](C)CCN(Cc1ccccc1)C(=O)Nc1ccc(-n2cccn2)cc1C(F)(F)F ZINC000048261855 557049524 /nfs/dbraw/zinc/04/95/24/557049524.db2.gz NCYJYBZXUMXUSI-UHFFFAOYSA-N 1 0 431.462 4.487 50 0 IIAARO CCC[NH+]1CCC(N(C)S(=O)(=O)c2ccc(Oc3ccc(OCC)cc3)cc2)CC1 ZINC000048302572 557063768 /nfs/dbraw/zinc/06/37/68/557063768.db2.gz YPCZHAIIIVVCHJ-UHFFFAOYSA-N 1 0 432.586 4.373 50 0 IIAARO CC(=O)c1cccc(S(=O)(=O)N(CCC[NH+](C)C)Cc2ccc(Cl)c(Cl)c2)c1 ZINC000048325194 557065965 /nfs/dbraw/zinc/06/59/65/557065965.db2.gz GIWRQZIJYILFAF-UHFFFAOYSA-N 1 0 443.396 4.339 50 0 IIAARO O=S(=O)(c1ccccc1)N(C[C@H](O)C[NH+]1CCCCC1)c1cc(Cl)ccc1Cl ZINC000006078911 557099352 /nfs/dbraw/zinc/09/93/52/557099352.db2.gz WYOGSECFUCZJIY-QGZVFWFLSA-N 1 0 443.396 4.036 50 0 IIAARO CC[C@H]([NH2+]Cc1cn(Cc2ccccc2)nc1-c1ccccc1)C(=O)Nc1cc(C)on1 ZINC000023629538 557101508 /nfs/dbraw/zinc/10/15/08/557101508.db2.gz WRHSXBZNTAHEEK-QFIPXVFZSA-N 1 0 429.524 4.402 50 0 IIAARO COc1ccc([C@H]([NH2+]CC(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)C(C)C)cc1 ZINC000049590376 557117338 /nfs/dbraw/zinc/11/73/38/557117338.db2.gz NQZKFPQZOFVRRU-AREMUKBSSA-N 1 0 449.551 4.242 50 0 IIAARO CCOc1ccccc1N1CC[NH+](C[C@@H](O)COC(c2ccccc2)c2ccccc2)CC1 ZINC000023230374 557119363 /nfs/dbraw/zinc/11/93/63/557119363.db2.gz SGFQGJPJFRMTEQ-RUZDIDTESA-N 1 0 446.591 4.374 50 0 IIAARO C[C@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)c1ccc(Cl)cc1 ZINC000024831540 557170653 /nfs/dbraw/zinc/17/06/53/557170653.db2.gz XEABMCAPZPLRPI-YVEFUNNKSA-N 1 0 425.838 4.297 50 0 IIAARO CC[NH+](CC)[C@H](CN1CCN(C[C@@H](C)C(=O)c2ccc(O)cc2)CC1)c1ccc(F)cc1 ZINC000096316552 557198500 /nfs/dbraw/zinc/19/85/00/557198500.db2.gz OLQANDAZOREQMH-CJFMBICVSA-N 1 0 441.591 4.051 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)CSc3nccn3-c3ccccc3C)c(C)c2)CC1 ZINC000025187295 557199342 /nfs/dbraw/zinc/19/93/42/557199342.db2.gz JCJXOIVBFQUTGQ-UHFFFAOYSA-N 1 0 449.624 4.362 50 0 IIAARO C[NH+]1CCN(c2ccc(CNC(=O)NC3(c4ccc(Cl)cc4)CCCCC3)cn2)CC1 ZINC000072271649 557263411 /nfs/dbraw/zinc/26/34/11/557263411.db2.gz FWFHBJLWQVNBCJ-UHFFFAOYSA-N 1 0 442.007 4.146 50 0 IIAARO Cc1c2cc(Br)ccc2oc1C(=O)NCC1([NH+]2CCN(C)CC2)CCCCC1 ZINC000027662839 557269233 /nfs/dbraw/zinc/26/92/33/557269233.db2.gz OARQXKKFPWQWIE-UHFFFAOYSA-N 1 0 448.405 4.184 50 0 IIAARO CC(C)NC(=O)[C@@H]1C[C@H]([NH2+]C2C3CC4CC(C3)CC2C4)CN1Cc1cccc(Cl)c1 ZINC000023362666 557350897 /nfs/dbraw/zinc/35/08/97/557350897.db2.gz ZHWCMNJYDFIEKS-ZGECXOHASA-N 1 0 430.036 4.222 50 0 IIAARO CC(C)N1C[C@H]([NH2+]Cc2cccc3ccccc32)C[C@H]1C(=O)NCCc1ccccc1F ZINC000023360940 557350928 /nfs/dbraw/zinc/35/09/28/557350928.db2.gz FGFSDMBMUYFTIO-BVAGGSTKSA-N 1 0 433.571 4.279 50 0 IIAARO CCC1CCC(C(=O)N[C@@H](CCSC)C(=O)NCC[NH+](CC(C)C)CC(C)C)CC1 ZINC000004872217 557399948 /nfs/dbraw/zinc/39/99/48/557399948.db2.gz HTMXNVSIFSEFQD-HRTMPFAESA-N 1 0 441.726 4.171 50 0 IIAARO CCn1c2ccccc2c2sc(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cc2c1=O ZINC000004939101 557411368 /nfs/dbraw/zinc/41/13/68/557411368.db2.gz IHFHSDJNYXULKW-IAGOWNOFSA-N 1 0 425.598 4.334 50 0 IIAARO CCn1c2ccccc2c2sc(C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)cc2c1=O ZINC000004939098 557411427 /nfs/dbraw/zinc/41/14/27/557411427.db2.gz IHFHSDJNYXULKW-IRXDYDNUSA-N 1 0 425.598 4.334 50 0 IIAARO COCC(=O)N(CC(C)C)C[C@@H]1C[N@H+](Cc2sccc2C)C[C@@H]1c1cccc(OC)c1 ZINC000105049974 557474006 /nfs/dbraw/zinc/47/40/06/557474006.db2.gz YVUQNKYKMZJWHZ-JTHBVZDNSA-N 1 0 444.641 4.412 50 0 IIAARO COCC(=O)N(CC(C)C)C[C@H]1C[N@H+](Cc2sccc2C)C[C@@H]1c1cccc(OC)c1 ZINC000105049975 557474014 /nfs/dbraw/zinc/47/40/14/557474014.db2.gz YVUQNKYKMZJWHZ-FYYLOGMGSA-N 1 0 444.641 4.412 50 0 IIAARO COc1cccc([C@@H]2C[N@H+](Cc3cccn3C)C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000105050456 557474266 /nfs/dbraw/zinc/47/42/66/557474266.db2.gz AATAXLOUXXIGDO-RDGATRHJSA-N 1 0 425.617 4.390 50 0 IIAARO C[C@H](CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)[N@@H+]1CCC[C@@H](C)C1 ZINC000106926275 557533483 /nfs/dbraw/zinc/53/34/83/557533483.db2.gz PKORKFLCUDXWMW-ZIAGYGMSSA-N 1 0 428.886 4.395 50 0 IIAARO CC1(C)C[N@H+](Cc2ccccc2)CC[C@H]1NC(=O)CCNC(=O)c1ccc2ccccc2c1 ZINC000225759013 557773797 /nfs/dbraw/zinc/77/37/97/557773797.db2.gz SGZUPKUMYMSAEQ-RUZDIDTESA-N 1 0 443.591 4.377 50 0 IIAARO CCOCCN1CC[N@H+](C[C@H](C)C(=O)c2ccccc2NC(=O)OC(C)(C)C)C[C@@H]1CC ZINC000225847043 557784673 /nfs/dbraw/zinc/78/46/73/557784673.db2.gz SHTSUYDYNQWHCN-PMACEKPBSA-N 1 0 447.620 4.285 50 0 IIAARO O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1C[N@@H+]1CCC[C@@H]2CCCC[C@H]21 ZINC000229982069 557834835 /nfs/dbraw/zinc/83/48/35/557834835.db2.gz ZFEWDPAJNNOVCY-BJKOFHAPSA-N 1 0 431.580 4.375 50 0 IIAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2C(=S)NC(=O)c1ccc(Br)cc1 ZINC000009373652 562969722 /nfs/dbraw/zinc/96/97/22/562969722.db2.gz PIZSXFVKTPLNGH-MJGOQNOKSA-N 1 0 444.398 4.080 50 0 IIAARO C[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000009488012 562971859 /nfs/dbraw/zinc/97/18/59/562971859.db2.gz HKGVGPLYTNDKCH-ZDUSSCGKSA-N 1 0 446.975 4.128 50 0 IIAARO CC(C)(C)OC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104984484 568623145 /nfs/dbraw/zinc/62/31/45/568623145.db2.gz YPXJQBYYVQCWND-FGZHOGPDSA-N 1 0 432.511 4.136 50 0 IIAARO COc1cccc(C[N@H+](C[C@H](O)COC(C)(C)C)C[C@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000104984789 568623508 /nfs/dbraw/zinc/62/35/08/568623508.db2.gz NCVGVSRNJSODEI-JTHBVZDNSA-N 1 0 444.547 4.006 50 0 IIAARO C[NH+](C)CCN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F ZINC000048332861 568625646 /nfs/dbraw/zinc/62/56/46/568625646.db2.gz SLGXNWYNRXEQOA-UHFFFAOYSA-N 1 0 438.874 4.250 50 0 IIAARO Cc1cccc(C(=O)NCCCC[N@H+]2C[C@H](C)C[C@H](C)C2)c1I ZINC000048332814 568625682 /nfs/dbraw/zinc/62/56/82/568625682.db2.gz KXYYQUGKBSOWHN-GASCZTMLSA-N 1 0 428.358 4.088 50 0 IIAARO O=C(OC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 ZINC000001072948 568657685 /nfs/dbraw/zinc/65/76/85/568657685.db2.gz QHHDQUUKSRBBNM-YOEHRIQHSA-N 1 0 448.445 4.429 50 0 IIAARO COCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)c1sc(C)nc1-c1ccccc1 ZINC000263585547 568758876 /nfs/dbraw/zinc/75/88/76/568758876.db2.gz JXTXUXFIACSZED-LEWJYISDSA-N 1 0 427.614 4.472 50 0 biogenic IIAARO O=C(OC[C@H]1CCC[N@@H+]2CCCC[C@H]12)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 ZINC000004126997 568780922 /nfs/dbraw/zinc/78/09/22/568780922.db2.gz QHHDQUUKSRBBNM-RHSMWYFYSA-N 1 0 448.445 4.429 50 0 IIAARO Cc1c(C(=O)N2CCC(CC[N@H+]3CCCC[C@H]3C)CC2)nnn1-c1cccc2cccnc21 ZINC000084061094 568790857 /nfs/dbraw/zinc/79/08/57/568790857.db2.gz GUAFIAPZTSKYGH-LJQANCHMSA-N 1 0 446.599 4.241 50 0 IIAARO CC(=O)N1CCC(N(CCC[NH+]2CCC(C)CC2)C(=O)Nc2cccc(C)c2C)CC1 ZINC000015679785 568805660 /nfs/dbraw/zinc/80/56/60/568805660.db2.gz HTXTTYNMXQWMIV-UHFFFAOYSA-N 1 0 428.621 4.270 50 0 IIAARO CCOC[C@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104983630 568838759 /nfs/dbraw/zinc/83/87/59/568838759.db2.gz DILLGLRMGMRCSI-NHCUHLMSSA-N 1 0 437.367 4.386 50 0 IIAARO CCCc1cc(=O)oc2cc(OCC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@@H]34)c(Cl)cc12 ZINC000043746872 568896854 /nfs/dbraw/zinc/89/68/54/568896854.db2.gz SQCAWOQEOFOTCX-PXNSSMCTSA-N 1 0 446.975 4.158 50 0 IIAARO COc1ccc2cc([C@]3(C)NC(=O)N(CN4CCC[C@H]4c4cccs4)C3=O)ccc2c1 ZINC000239358419 568911419 /nfs/dbraw/zinc/91/14/19/568911419.db2.gz NGIVPLBWISRNAL-RDPSFJRHSA-N 1 0 435.549 4.472 50 0 IIAARO CCC(=O)c1ccc(OC[C@H](O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000241121802 568912097 /nfs/dbraw/zinc/91/20/97/568912097.db2.gz JEAIKYLDUVSQGX-IRLDBZIGSA-N 1 0 425.525 4.017 50 0 IIAARO COCCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000064666598 568942794 /nfs/dbraw/zinc/94/27/94/568942794.db2.gz VRFYETJZQFGYQL-UHFFFAOYSA-N 1 0 439.987 4.318 50 0 IIAARO COc1ccc(C[N@@H+](Cc2ccc(F)cc2)C[C@H](O)COc2ccccc2)cc1OC ZINC000036095986 568951634 /nfs/dbraw/zinc/95/16/34/568951634.db2.gz RPIRPYWJKQKOGA-QFIPXVFZSA-N 1 0 425.500 4.285 50 0 IIAARO O[C@H](COCc1ccccc1)C[N@@H+](Cc1ccccc1)C[C@H]1CC(c2ccccc2F)=NO1 ZINC000036146224 568961999 /nfs/dbraw/zinc/96/19/99/568961999.db2.gz VKGQATDSZHLVSF-BJKOFHAPSA-N 1 0 448.538 4.399 50 0 IIAARO COc1cccc(C[N@H+](C[C@@H](O)COC(C)C)C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)c1 ZINC000036146332 568962143 /nfs/dbraw/zinc/96/21/43/568962143.db2.gz OJLKOOAHACFCBL-GGAORHGYSA-N 1 0 446.975 4.130 50 0 IIAARO C[C@H](NC(=O)[C@@H]1Cc2ccccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12)c1ccccc1 ZINC000169678510 568989864 /nfs/dbraw/zinc/98/98/64/568989864.db2.gz DXJUHIVEXNDUNR-BBVXACFBSA-N 1 0 425.576 4.427 50 0 IIAARO O=C(NCc1ccco1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000169678695 568989965 /nfs/dbraw/zinc/98/99/65/568989965.db2.gz DKNUMTGHKPSIRT-UNMCSNQZSA-N 1 0 447.501 4.220 50 0 IIAARO CC[C@H]1CCCC[N@@H+]1CCCNc1ccc(S(=O)(=O)Cc2ccc(Cl)cc2)nn1 ZINC000064942918 568992139 /nfs/dbraw/zinc/99/21/39/568992139.db2.gz ZXZHNEAJYJQWFH-IBGZPJMESA-N 1 0 437.009 4.170 50 0 IIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@@H](C)O ZINC000036308880 568995706 /nfs/dbraw/zinc/99/57/06/568995706.db2.gz UNCAJBSARARORS-GCJKJVERSA-N 1 0 430.614 4.079 50 0 IIAARO Cc1ccc(C)c(Cc2c(C)nc(C)nc2N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c1 ZINC000036340295 569078649 /nfs/dbraw/zinc/07/86/49/569078649.db2.gz HGNQYBXJEWPBFX-SANMLTNESA-N 1 0 444.623 4.027 50 0 IIAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@@H]2c2cc(C)ccc2C)CC1 ZINC000036344525 569080301 /nfs/dbraw/zinc/08/03/01/569080301.db2.gz WGGJCNOBDJWSFE-AREMUKBSSA-N 1 0 432.612 4.235 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1 ZINC000065023511 569089299 /nfs/dbraw/zinc/08/92/99/569089299.db2.gz MZZPZROMFUDVPF-NRFANRHFSA-N 1 0 441.595 4.127 50 0 IIAARO COc1ccc(-c2nc(-c3ccc(C(=O)NCCC[N@@H+]4CCC[C@H](C)C4)s3)no2)cc1 ZINC000065062900 569097130 /nfs/dbraw/zinc/09/71/30/569097130.db2.gz BXTQXHVAWLKLEN-INIZCTEOSA-N 1 0 440.569 4.326 50 0 IIAARO C[C@H](C(=O)Nc1ccc(Br)cc1)[N@@H+]1CCC[C@H](C(=O)Nc2ccccc2)C1 ZINC000036447031 569111251 /nfs/dbraw/zinc/11/12/51/569111251.db2.gz NJFOKFGMJMJSBQ-CVEARBPZSA-N 1 0 430.346 4.127 50 0 IIAARO O=C(c1csc(-c2ccc(N3CCCCC3)nc2)n1)N1CC[NH+](C2CCCCC2)CC1 ZINC000065165361 569112980 /nfs/dbraw/zinc/11/29/80/569112980.db2.gz JMZSZAJLVXDSQX-UHFFFAOYSA-N 1 0 439.629 4.286 50 0 IIAARO Cc1coc2cc3oc(=O)c(CC(=O)Nc4ccc(OCC[NH+](C)C)cc4)c(C)c3cc12 ZINC000524731533 569126564 /nfs/dbraw/zinc/12/65/64/569126564.db2.gz BCKCHLZNZSFCFT-UHFFFAOYSA-N 1 0 434.492 4.278 50 0 biogenic IIAARO CC[NH+](CC)[C@H](CNC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O)c1cccc(OC)c1 ZINC000036751135 569137612 /nfs/dbraw/zinc/13/76/12/569137612.db2.gz RFFVSTJUYKNPML-LOSJGSFVSA-N 1 0 435.568 4.159 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O)c1cccc(OC)c1 ZINC000036751133 569137636 /nfs/dbraw/zinc/13/76/36/569137636.db2.gz RFFVSTJUYKNPML-DQEYMECFSA-N 1 0 435.568 4.159 50 0 IIAARO Cc1coc2c1cc1c(C)c(CC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@@H]34)c(=O)oc1c2C ZINC000170613369 569146216 /nfs/dbraw/zinc/14/62/16/569146216.db2.gz IBKWTWBXROGHHK-AVRDEDQJSA-N 1 0 436.552 4.388 50 0 IIAARO CC1(C[NH+]2CCOCC2)CCN(C(=O)c2ccccc2OCc2ccc(Cl)cc2)CC1 ZINC000089919464 569167723 /nfs/dbraw/zinc/16/77/23/569167723.db2.gz MYZNGWGOYPYPBB-UHFFFAOYSA-N 1 0 442.987 4.494 50 0 IIAARO Cc1cccc(-c2nc(N3CC[NH+](C(C)C)CC3)nc3nn(-c4cccc(F)c4)c(N)c32)c1 ZINC000037361392 569181564 /nfs/dbraw/zinc/18/15/64/569181564.db2.gz OUHDGKHMGBFNLG-UHFFFAOYSA-N 1 0 445.546 4.043 50 0 IIAARO Cc1cccc(-n2nc3nc(NCC[NH+]4CCCC4)nc(-c4cc(F)ccc4F)c3c2N)c1 ZINC000037360946 569181569 /nfs/dbraw/zinc/18/15/69/569181569.db2.gz UOZJTJRIMTWQBR-UHFFFAOYSA-N 1 0 449.509 4.159 50 0 IIAARO Cc1cccc(-n2nc3nc(NCC[NH+]4CCCC4)nc(-c4cccc(F)c4)c3c2N)c1 ZINC000037375830 569185487 /nfs/dbraw/zinc/18/54/87/569185487.db2.gz ZCDUWVZHHWJTRK-UHFFFAOYSA-N 1 0 431.519 4.020 50 0 IIAARO CN(C(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1C(F)(F)F)c1ccc(-c2ccccc2)nn1 ZINC000252515180 569189229 /nfs/dbraw/zinc/18/92/29/569189229.db2.gz HTXWGUPEFBIFNJ-WOJBJXKFSA-N 1 0 440.469 4.417 50 0 IIAARO Cc1cc2nc(C)c(CCC(=O)NC[C@H](c3cccs3)[NH+]3CCC(C)CC3)c(C)n2n1 ZINC000027574148 569273699 /nfs/dbraw/zinc/27/36/99/569273699.db2.gz OFRCHJHDPVVKBF-OAQYLSRUSA-N 1 0 439.629 4.238 50 0 IIAARO Cc1cc(C)nc(SCc2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)o2)n1 ZINC000079474054 569330673 /nfs/dbraw/zinc/33/06/73/569330673.db2.gz BCVJDSUALAGBAZ-UHFFFAOYSA-N 1 0 436.581 4.373 50 0 IIAARO O=C(CN[C@@H](C[NH+]1CCCC1)c1ccccc1)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000095462574 569370155 /nfs/dbraw/zinc/37/01/55/569370155.db2.gz QMQONKWHCDMIHJ-DEOSSOPVSA-N 1 0 429.568 4.115 50 0 IIAARO C[NH+](C)Cc1ccc(-c2ccccc2CNC(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)cc1 ZINC000031079416 569453286 /nfs/dbraw/zinc/45/32/86/569453286.db2.gz CQQFJTFLFVWDLK-HSZRJFAPSA-N 1 0 445.563 4.177 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)CCNC(=O)Nc1ccc(OC)cc1)c1ccccc1Cl ZINC000032317724 569461164 /nfs/dbraw/zinc/46/11/64/569461164.db2.gz JPHCKNSPFUQJOC-NRFANRHFSA-N 1 0 446.979 4.060 50 0 IIAARO Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000008388623 569462720 /nfs/dbraw/zinc/46/27/20/569462720.db2.gz CJJGHVZDHLKNKS-HXUWFJFHSA-N 1 0 426.948 4.362 50 0 IIAARO COc1ccc(-c2cc3ncnc(NCc4ccc(N5CC[NH+](C)CC5)nc4)c3s2)cc1 ZINC000008707025 569470581 /nfs/dbraw/zinc/47/05/81/569470581.db2.gz FLQUWFPHTBOYKZ-UHFFFAOYSA-N 1 0 446.580 4.126 50 0 IIAARO COc1cccc(CN2CCC[C@@]3(CC[N@H+](Cc4cccn4-c4ccccn4)C3)C2)c1OC ZINC000015068491 569481934 /nfs/dbraw/zinc/48/19/34/569481934.db2.gz ZJWZURQEODWPDR-HHHXNRCGSA-N 1 0 446.595 4.378 50 0 IIAARO COc1ccc(C[N@H+](C)CCC(=O)Nc2ccccc2C(=O)c2ccccc2)cc1OC ZINC000040025004 569482826 /nfs/dbraw/zinc/48/28/26/569482826.db2.gz CJTAULPWTVABRR-UHFFFAOYSA-N 1 0 432.520 4.395 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)Nc1cc(Cl)ccc1N1CCOCC1)c1ccsc1 ZINC000040103408 569488016 /nfs/dbraw/zinc/48/80/16/569488016.db2.gz NOSTWAGAJTWUMV-FQEVSTJZSA-N 1 0 437.009 4.443 50 0 IIAARO COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)NC[C@@H](C)[NH+]2CCCCC2)c1 ZINC000040157562 569494315 /nfs/dbraw/zinc/49/43/15/569494315.db2.gz UTWHYBUJUGEQOL-HXUWFJFHSA-N 1 0 432.568 4.211 50 0 IIAARO O=C(Cc1ccccc1)N[C@@H](OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl ZINC000009033398 569497133 /nfs/dbraw/zinc/49/71/33/569497133.db2.gz VXOCOWBDBQLXEI-SCTDSRPQSA-N 1 0 433.807 4.323 50 0 biogenic IIAARO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](c3ccccc3)C2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000245257674 569501586 /nfs/dbraw/zinc/50/15/86/569501586.db2.gz CFYSQFVGGMADQS-QPPBQGQZSA-N 1 0 433.552 4.046 50 0 IIAARO C[NH+](C)C1(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CCCCCC1 ZINC000009113625 569502585 /nfs/dbraw/zinc/50/25/85/569502585.db2.gz XZDVLPMMRWKQIV-UHFFFAOYSA-N 1 0 443.901 4.366 50 0 IIAARO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccc(Cl)c(Cl)c2)N(CC[NH+](C)C)C1=O ZINC000009348178 569524404 /nfs/dbraw/zinc/52/44/04/569524404.db2.gz YBKSVOMXZOTJPU-LJQANCHMSA-N 1 0 447.318 4.215 50 0 IIAARO CC(C)[NH+](CCn1c(=O)c2ccccc2nc1SCc1cn2ccccc2n1)C(C)C ZINC000009378258 569527581 /nfs/dbraw/zinc/52/75/81/569527581.db2.gz ZLPFOLYCNADIEA-UHFFFAOYSA-N 1 0 435.597 4.455 50 0 IIAARO COc1ccc2c(c1)oc1c(c2=O)[C@H](c2ccc(C(C)C)cc2)N(CCC[NH+](C)C)C1=O ZINC000009429329 569533686 /nfs/dbraw/zinc/53/36/86/569533686.db2.gz HBNBFSOVUMQZIK-QHCPKHFHSA-N 1 0 434.536 4.422 50 0 IIAARO CN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@H+](C)Cc2ccccc2)[C@H]1c1cccs1 ZINC000009432377 569534332 /nfs/dbraw/zinc/53/43/32/569534332.db2.gz VRVVRZMLMVKKCY-BJKOFHAPSA-N 1 0 447.604 4.297 50 0 IIAARO Cc1nc(-c2ccc(Cl)cc2)nc2sc3c(ncn(CC[NH+]4CCCC4)c3=O)c21 ZINC000009531018 569545092 /nfs/dbraw/zinc/54/50/92/569545092.db2.gz QJVDTUDGSQCMFK-UHFFFAOYSA-N 1 0 425.945 4.126 50 0 IIAARO COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)c3ccc(SC)cc3)nc21 ZINC000009707985 569561772 /nfs/dbraw/zinc/56/17/72/569561772.db2.gz XTYPUGPPHQECBX-UHFFFAOYSA-N 1 0 431.583 4.244 50 0 IIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)Cc1csc(NC(=O)c2ccccc2)n1 ZINC000010224710 569579224 /nfs/dbraw/zinc/57/92/24/569579224.db2.gz ZVWPBZQJSCPSHR-UHFFFAOYSA-N 1 0 436.581 4.096 50 0 IIAARO Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NCCC[N@@H+](C)Cc1ccccc1 ZINC000010300030 569580640 /nfs/dbraw/zinc/58/06/40/569580640.db2.gz VUPNYLKFTSQRMU-UHFFFAOYSA-N 1 0 429.568 4.070 50 0 IIAARO C[NH+](C)CCN(C(=O)COc1ccccc1F)c1nc2c(cccc2C(F)(F)F)s1 ZINC000077108009 569585652 /nfs/dbraw/zinc/58/56/52/569585652.db2.gz BYRHGFKOSXALCQ-UHFFFAOYSA-N 1 0 441.450 4.428 50 0 IIAARO C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1C[N@@H+](C)CCC ZINC000035991203 569587791 /nfs/dbraw/zinc/58/77/91/569587791.db2.gz BVKMIEHVOIXSEG-LJQANCHMSA-N 1 0 440.371 4.405 50 0 IIAARO C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3OCCOc3ccccc3)cc2)CC1 ZINC000009671456 132325025 /nfs/dbraw/zinc/32/50/25/132325025.db2.gz SINSXJJSUCRNDK-UHFFFAOYSA-N 1 0 431.536 4.149 50 0 IIAARO O=c1cc(CSc2ccc(Cl)cc2)nc(N2CC[NH+](Cc3ccccc3)CC2)[nH]1 ZINC000013570363 132350578 /nfs/dbraw/zinc/35/05/78/132350578.db2.gz NIKUGJVITFGFGE-UHFFFAOYSA-N 1 0 426.973 4.038 50 0 IIAARO CC(=O)c1ccc(C(=O)N(CC[NH+](C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)s1 ZINC000012479961 518304527 /nfs/dbraw/zinc/30/45/27/518304527.db2.gz SMWDYOCSEMHILG-LJQANCHMSA-N 1 0 445.604 4.006 50 0 IIAARO CC(=O)N[C@H](C(=O)N(CC1CC[NH+](CCc2ccccc2C)CC1)C1CCCC1)C(C)C ZINC000012193654 519691755 /nfs/dbraw/zinc/69/17/55/519691755.db2.gz MGWOQQXHOIAHJA-SANMLTNESA-N 1 0 441.660 4.181 50 0 IIAARO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1 ZINC000012201233 519716231 /nfs/dbraw/zinc/71/62/31/519716231.db2.gz GWEWFMIBHNDXSU-SFHVURJKSA-N 1 0 429.511 4.232 50 0 IIAARO CC(C)CN1C(=O)N(CCc2ccccc2)C2(CC[NH+](C3Cc4ccccc4C3)CC2)C1=O ZINC000014747698 519719542 /nfs/dbraw/zinc/71/95/42/519719542.db2.gz VMORVIPTPRNCCJ-UHFFFAOYSA-N 1 0 445.607 4.151 50 0 IIAARO CC(C)[C@@H]([NH2+]CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(F)cc1 ZINC000012766069 519798969 /nfs/dbraw/zinc/79/89/69/519798969.db2.gz VHKYMJWQEBNAIE-HXUWFJFHSA-N 1 0 435.425 4.351 50 0 IIAARO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2ccc(O)c(OCC)c2)CC1 ZINC000012507541 520458899 /nfs/dbraw/zinc/45/88/99/520458899.db2.gz GLWDHFPSJNICSX-UHFFFAOYSA-N 1 0 427.541 4.405 50 0 IIAARO CC[NH+](CC)CCNC(=O)C1CCN(c2nc3ccccc3n2Cc2ccccc2C)CC1 ZINC000021160174 520668676 /nfs/dbraw/zinc/66/86/76/520668676.db2.gz YIBZSDSQZRLKBD-UHFFFAOYSA-N 1 0 447.627 4.067 50 0 IIAARO CCOC(=O)N1CCN(C(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000012285354 520949450 /nfs/dbraw/zinc/94/94/50/520949450.db2.gz OLWAOTINAMMGJK-UHFFFAOYSA-N 1 0 449.595 4.056 50 0 IIAARO CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2C[NH2+]Cc2ccccc2OC)CC1 ZINC000012212770 520963802 /nfs/dbraw/zinc/96/38/02/520963802.db2.gz DZOBVJOUAGUKDY-UHFFFAOYSA-N 1 0 448.567 4.120 50 0 IIAARO CC1CC[NH+]([C@H](CNC(=O)C[C@@H]2Sc3ccccc3NC2=O)c2cccs2)CC1 ZINC000022681264 521035748 /nfs/dbraw/zinc/03/57/48/521035748.db2.gz COUNIRGUQMOSEW-XLIONFOSSA-N 1 0 429.611 4.140 50 0 IIAARO CCC(=O)N[C@H](c1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2)C(C)C ZINC000012191724 521186948 /nfs/dbraw/zinc/18/69/48/521186948.db2.gz KGTKFPUYCPUGDT-SANMLTNESA-N 1 0 443.595 4.131 50 0 IIAARO CC[N@@H+](Cc1cc2c(c(OC)c1)OCO2)C[C@H]1CCCN(CCc2cccc(F)c2)C1 ZINC000012477996 521296247 /nfs/dbraw/zinc/29/62/47/521296247.db2.gz JKYBSNOPMCAQQC-HXUWFJFHSA-N 1 0 428.548 4.340 50 0 IIAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](C/C(C)=C/c1ccccc1)CC2 ZINC000014748624 521525482 /nfs/dbraw/zinc/52/54/82/521525482.db2.gz WBCJALZQPCJHNF-ZBJSNUHESA-N 1 0 446.595 4.236 50 0 IIAARO CCOC(=O)c1cnc(-c2ccc(OC)c(OC)c2)nc1NCCC[N@@H+]1CCCC[C@H]1C ZINC000022666438 521568841 /nfs/dbraw/zinc/56/88/41/521568841.db2.gz MZBCVTLFSPROJB-QGZVFWFLSA-N 1 0 442.560 4.014 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)C1CCN(c2ccc(-c3ccc(C)cc3)nn2)CC1 ZINC000035398512 521645194 /nfs/dbraw/zinc/64/51/94/521645194.db2.gz WBQXNOFUNGSYMS-UHFFFAOYSA-N 1 0 437.632 4.297 50 0 IIAARO CCCn1ncc(CN2CCC[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1C ZINC000022851632 521672115 /nfs/dbraw/zinc/67/21/15/521672115.db2.gz DDIVFQUMAVDBJJ-HSZRJFAPSA-N 1 0 449.565 4.407 50 0 IIAARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)COc4ccccc4C)ccc3n2C(C)C)CC1 ZINC000020608865 521690036 /nfs/dbraw/zinc/69/00/36/521690036.db2.gz MCWPMKWZMHJFCA-UHFFFAOYSA-N 1 0 449.599 4.081 50 0 IIAARO COC(=O)c1ccc(C[NH2+]C2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)cc1 ZINC000012242735 522027400 /nfs/dbraw/zinc/02/74/00/522027400.db2.gz KYRDMOZVEBNHNU-UHFFFAOYSA-N 1 0 435.568 4.361 50 0 IIAARO COC[C@@H]1CCCN(C(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)C1 ZINC000012207826 522453763 /nfs/dbraw/zinc/45/37/63/522453763.db2.gz DVCFRHPRYSTTAO-HSZRJFAPSA-N 1 0 436.596 4.271 50 0 IIAARO C[N@H+](CC(=O)Nc1cc2c(cc1Br)OCCO2)[C@@H]1CCCc2ccccc21 ZINC000022062465 522500202 /nfs/dbraw/zinc/50/02/02/522500202.db2.gz FBMFIILDYXNFBY-GOSISDBHSA-N 1 0 431.330 4.168 50 0 IIAARO COc1cc2c(cc1OC)C[N@H+](C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]13)CC2 ZINC000012881692 523031273 /nfs/dbraw/zinc/03/12/73/523031273.db2.gz APKCVAIEWYWHDF-YZUCHWKGSA-N 1 0 425.569 4.376 50 0 biogenic IIAARO COc1ccc(-c2n[nH]cc2C[N@H+](CCO)CC23CC4CC(CC(C4)C2)C3)c(OC)c1 ZINC000012317184 523184121 /nfs/dbraw/zinc/18/41/21/523184121.db2.gz BAIVAWGNRXKGLO-UHFFFAOYSA-N 1 0 425.573 4.105 50 0 IIAARO CCn1c(C[NH2+][C@@H](C)c2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000012682434 523195787 /nfs/dbraw/zinc/19/57/87/523195787.db2.gz WKWDIIMKCHUTEE-SFHVURJKSA-N 1 0 426.586 4.082 50 0 IIAARO COc1ccc(-c2nc(C[N@@H+]3CCCC[C@H]3CCN3CCCC3=O)c(C)o2)c(OC)c1 ZINC000012711374 523200509 /nfs/dbraw/zinc/20/05/09/523200509.db2.gz OBISNQFKJDUNJH-SFHVURJKSA-N 1 0 427.545 4.034 50 0 IIAARO COc1ccc(-n2cc(C[NH2+]CCCN3CCCC3=O)c(-c3ccccc3Cl)n2)cc1 ZINC000012481670 523329763 /nfs/dbraw/zinc/32/97/63/523329763.db2.gz RYEXNRLCCQXQRN-UHFFFAOYSA-N 1 0 438.959 4.303 50 0 IIAARO CCc1ccc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)cc1 ZINC000012282040 523924854 /nfs/dbraw/zinc/92/48/54/523924854.db2.gz SZXZMSFOQKLCAY-RPBOFIJWSA-N 1 0 438.637 4.332 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+]([C@H](C)COc3ccccc3)CC2)c(Cl)c1 ZINC000012373285 523926724 /nfs/dbraw/zinc/92/67/24/523926724.db2.gz HJGGBYRBTNYRIE-GOSISDBHSA-N 1 0 446.975 4.027 50 0 IIAARO COc1ccc(CC[NH2+]Cc2cccn2-c2nnc(N3CCCCCC3)s2)cc1OC ZINC000020576785 523976234 /nfs/dbraw/zinc/97/62/34/523976234.db2.gz NBJDDIKCPBWKMM-UHFFFAOYSA-N 1 0 441.601 4.059 50 0 IIAARO COc1ccc(CN2CCC[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1O ZINC000020450258 524027516 /nfs/dbraw/zinc/02/75/16/524027516.db2.gz HPRRPGXHKUZGAD-OAQYLSRUSA-N 1 0 449.517 4.206 50 0 IIAARO C[NH+](C)CC(C)(C)CNc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c21 ZINC000012744145 524047319 /nfs/dbraw/zinc/04/73/19/524047319.db2.gz XIFGGBDRWGYLNV-UHFFFAOYSA-N 1 0 445.658 4.252 50 0 IIAARO Cc1cccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(NCCC[NH+](C)C)o2)c1 ZINC000012419271 524119417 /nfs/dbraw/zinc/11/94/17/524119417.db2.gz BXGJKSXHZDMHON-UHFFFAOYSA-N 1 0 433.961 4.500 50 0 IIAARO Cc1cccc(-n2ncc(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)c2-n2cccc2)c1 ZINC000020980173 524146035 /nfs/dbraw/zinc/14/60/35/524146035.db2.gz HDQONPLQHKGBTA-UHFFFAOYSA-N 1 0 439.563 4.150 50 0 IIAARO COc1ccccc1C(=O)N(C[C@@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012709166 524338054 /nfs/dbraw/zinc/33/80/54/524338054.db2.gz PHZUNBQOMOAEGE-VWLOTQADSA-N 1 0 448.607 4.196 50 0 IIAARO Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)c1 ZINC000012579438 524358541 /nfs/dbraw/zinc/35/85/41/524358541.db2.gz AZGNGDMYSUWLRT-UHFFFAOYSA-N 1 0 449.624 4.280 50 0 IIAARO COc1ccc(N2C(=O)c3ccccc3/C(=C\NCC3([NH+](C)C)CCCCC3)C2=O)cc1 ZINC000020675616 524399826 /nfs/dbraw/zinc/39/98/26/524399826.db2.gz NLIDKIHLTLJJKB-HAVVHWLPSA-N 1 0 433.552 4.077 50 0 IIAARO Cc1cccc(N2CCN(C(=O)C[NH+]3CCC(c4nc5ccccc5s4)CC3)CC2)c1 ZINC000012526798 524545015 /nfs/dbraw/zinc/54/50/15/524545015.db2.gz PKQVSAZCWLAUKL-UHFFFAOYSA-N 1 0 434.609 4.133 50 0 IIAARO Cc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](CCc2ccccc2)CC3)c1C ZINC000020467803 524602492 /nfs/dbraw/zinc/60/24/92/524602492.db2.gz QUDAIVBMFCCTPM-UHFFFAOYSA-N 1 0 448.592 4.131 50 0 IIAARO Cc1ccc(Cn2c(C[NH+]3CCC(C(=O)N4CCOCC4)CC3)cc3ccccc32)cc1 ZINC000021116165 524767840 /nfs/dbraw/zinc/76/78/40/524767840.db2.gz QUDJNVNISZETON-UHFFFAOYSA-N 1 0 431.580 4.069 50 0 IIAARO COc1ccc(OC)c(CC(=O)N(C)CC2CC[NH+](CCc3ccc(Cl)cc3)CC2)c1 ZINC000012464226 524812471 /nfs/dbraw/zinc/81/24/71/524812471.db2.gz KVJBNLRYCXPLKF-UHFFFAOYSA-N 1 0 445.003 4.313 50 0 IIAARO COc1ccc2c(c1OC)C(=O)O[C@H]2N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020718596 525614383 /nfs/dbraw/zinc/61/43/83/525614383.db2.gz LTPODTGEPHHWDI-AREMUKBSSA-N 1 0 444.531 4.280 50 0 IIAARO COc1cccc(-c2nn(-c3ccccc3)cc2C[NH2+]Cc2ccc(-n3cncn3)cc2)c1 ZINC000012586165 525729634 /nfs/dbraw/zinc/72/96/34/525729634.db2.gz FYCQDFHNBFFMTR-UHFFFAOYSA-N 1 0 436.519 4.418 50 0 IIAARO Cc1ccc(-c2ccc(N3CCC[C@@H](C(=O)NCC[N@@H+](C)C4CCCCC4)C3)nn2)cc1 ZINC000035398135 525751975 /nfs/dbraw/zinc/75/19/75/525751975.db2.gz GNUUPLVMCPXHPM-JOCHJYFZSA-N 1 0 435.616 4.049 50 0 IIAARO COc1cccc(-n2nc(C)c(CCC(=O)NCc3ccccc3C[NH+]3CCCC3)c2C)c1 ZINC000012687450 525755429 /nfs/dbraw/zinc/75/54/29/525755429.db2.gz RPSXGLQJGANUSH-UHFFFAOYSA-N 1 0 446.595 4.343 50 0 IIAARO O=C(CCC(F)(F)F)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012225600 526390851 /nfs/dbraw/zinc/39/08/51/526390851.db2.gz QLUVYDFPVMFDEF-IBGZPJMESA-N 1 0 430.486 4.388 50 0 IIAARO O=C(CCC(F)(F)F)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012225611 526391625 /nfs/dbraw/zinc/39/16/25/526391625.db2.gz QLUVYDFPVMFDEF-LJQANCHMSA-N 1 0 430.486 4.388 50 0 IIAARO O=C(c1ccc(F)cc1)N(C[C@@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000011880042 526688100 /nfs/dbraw/zinc/68/81/00/526688100.db2.gz HHNJDVWRBUXMLS-SANMLTNESA-N 1 0 436.571 4.326 50 0 IIAARO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC([N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000020998376 526728381 /nfs/dbraw/zinc/72/83/81/526728381.db2.gz RAPDGIJGJVMKRN-GASCZTMLSA-N 1 0 447.963 4.106 50 0 IIAARO O=C(c1ccnc(Cl)c1)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012440145 526844480 /nfs/dbraw/zinc/84/44/80/526844480.db2.gz WGOYJZFSXXCXJY-OAQYLSRUSA-N 1 0 445.966 4.408 50 0 IIAARO O=C(c1ccnc(Cl)c1)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012440142 526844716 /nfs/dbraw/zinc/84/47/16/526844716.db2.gz WGOYJZFSXXCXJY-NRFANRHFSA-N 1 0 445.966 4.408 50 0 IIAARO Cc1sc2ncnc(N[C@@H](C)C(=O)NCc3ccccc3C[NH+]3CCCCC3)c2c1C ZINC000012602910 526900512 /nfs/dbraw/zinc/90/05/12/526900512.db2.gz JHFSTYOMJBEEMN-KRWDZBQOSA-N 1 0 437.613 4.411 50 0 IIAARO O=C1NC(=O)[C@](CCCc2ccccc2)(C2CC[NH+](Cc3ccccc3Cl)CC2)N1 ZINC000012130470 527055718 /nfs/dbraw/zinc/05/57/18/527055718.db2.gz NSVVVMICNJGTJN-DEOSSOPVSA-N 1 0 425.960 4.153 50 0 IIAARO O=C(Nc1ccc(-c2cc[nH]n2)cc1)[C@H]1CCC[N@H+](Cc2cccc(-n3cccn3)c2)C1 ZINC000012433679 527138585 /nfs/dbraw/zinc/13/85/85/527138585.db2.gz GJDIHJPVGCGJCD-NRFANRHFSA-N 1 0 426.524 4.113 50 0 IIAARO Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)NCCC[N@@H+](C)C1CCCCC1 ZINC000015681635 527526445 /nfs/dbraw/zinc/52/64/45/527526445.db2.gz RRDTZKZGPHBRHH-UHFFFAOYSA-N 1 0 437.563 4.495 50 0 IIAARO O=C(NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1[nH]nc2c1CCc1ccccc1-2 ZINC000021018279 527608904 /nfs/dbraw/zinc/60/89/04/527608904.db2.gz LQIABORTUPIPFY-UHFFFAOYSA-N 1 0 434.971 4.471 50 0 IIAARO CN(CCC[N@H+](C)CCCNC(=O)c1ccccc1Br)Cc1ccccc1 ZINC000002180665 555753298 /nfs/dbraw/zinc/75/32/98/555753298.db2.gz ZNQGWBMQQHTCNE-UHFFFAOYSA-N 1 0 432.406 4.023 50 0 IIAARO Cc1ccc(S(=O)(=O)N(C[C@@H](O)C[NH+](CC(C)C)CC(C)C)c2ccccc2)cc1 ZINC000002202277 555757505 /nfs/dbraw/zinc/75/75/05/555757505.db2.gz JRJOKRZHFBCWPQ-QHCPKHFHSA-N 1 0 432.630 4.165 50 0 IIAARO O=C(C1CCCC1)N1C[C@@H](C[NH+]2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1 ZINC000034697679 555811251 /nfs/dbraw/zinc/81/12/51/555811251.db2.gz OXNOJVNGVJYKQR-ZEQKJWHPSA-N 1 0 435.587 4.380 50 0 IIAARO COc1ccccc1CCNC(=O)c1ccc(C[NH+]2CCN(c3ccc(C)cc3)CC2)cc1 ZINC000034682361 555816415 /nfs/dbraw/zinc/81/64/15/555816415.db2.gz IVBWUYMEHMUTFX-UHFFFAOYSA-N 1 0 443.591 4.298 50 0 IIAARO COc1ccc(N(C(=O)CC(C)C)C2CC[NH+](Cc3ccc(O)c(OC)c3)CC2)cc1 ZINC000034683215 555818394 /nfs/dbraw/zinc/81/83/94/555818394.db2.gz IGZQNYBCSKWLCI-UHFFFAOYSA-N 1 0 426.557 4.453 50 0 IIAARO COc1ccc(C(=O)N(c2cccc(OC)c2)C2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000034683443 555818774 /nfs/dbraw/zinc/81/87/74/555818774.db2.gz SWCIQDDHIOGOHF-UHFFFAOYSA-N 1 0 431.536 4.410 50 0 IIAARO COc1ccc(COC[C@@H](O)C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cc1OC ZINC000034800856 555907792 /nfs/dbraw/zinc/90/77/92/555907792.db2.gz ZXDXTZCGQKIDNV-OALUTQOASA-N 1 0 442.581 4.071 50 0 IIAARO COc1c(C)cc([C@@H]2CCc3nc(C(=O)NCCC[N@@H+]4CCCC[C@@H]4C)cn3C2)cc1C ZINC000034899263 555928549 /nfs/dbraw/zinc/92/85/49/555928549.db2.gz XKKFNCNJUALHDT-LEWJYISDSA-N 1 0 438.616 4.233 50 0 IIAARO COc1cc(CN2CCN(CC[NH+]3CCCC3)CC2)ccc1OCc1ccc(Cl)cc1 ZINC000022921133 556340505 /nfs/dbraw/zinc/34/05/05/556340505.db2.gz HULWWSLRUVNGML-UHFFFAOYSA-N 1 0 444.019 4.141 50 0 IIAARO CC(C)c1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 ZINC000011782205 556350902 /nfs/dbraw/zinc/35/09/02/556350902.db2.gz OZMMAFGQGISWLS-OAQYLSRUSA-N 1 0 445.611 4.270 50 0 IIAARO COc1cccc(-c2nc3c(OC)ccc(OC)c3cc2C[NH2+]CCCN2CCCC2=O)c1 ZINC000011785960 556353213 /nfs/dbraw/zinc/35/32/13/556353213.db2.gz NAXCLLNLVDRMAS-UHFFFAOYSA-N 1 0 449.551 4.030 50 0 IIAARO CCn1cc(C[NH+]2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c(C)n1 ZINC000011814077 556357614 /nfs/dbraw/zinc/35/76/14/556357614.db2.gz NIGFOKNTGDNHGU-UHFFFAOYSA-N 1 0 434.588 4.206 50 0 IIAARO CC(C)n1cc(C(=O)N(C[C@H]2CCCO2)CC2CC[NH+](Cc3ccccc3F)CC2)cn1 ZINC000011814672 556357924 /nfs/dbraw/zinc/35/79/24/556357924.db2.gz YVGBYHVRIHXHGI-HSZRJFAPSA-N 1 0 442.579 4.137 50 0 IIAARO CCN(C[C@H]1CCC[N@H+](CCc2cccc(OC)c2)C1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000011817757 556360056 /nfs/dbraw/zinc/36/00/56/556360056.db2.gz IGLWZWTXNSJLGA-FQEVSTJZSA-N 1 0 439.556 4.232 50 0 IIAARO COc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1 ZINC000011818092 556360545 /nfs/dbraw/zinc/36/05/45/556360545.db2.gz KTOHRJCMWLSQBX-DEOSSOPVSA-N 1 0 435.612 4.032 50 0 IIAARO CCn1c(C[N@@H+]2CCC[C@H](C(=O)Nc3ccc(-n4ccnc4C)cc3)C2)nc2ccccc21 ZINC000011819402 556361405 /nfs/dbraw/zinc/36/14/05/556361405.db2.gz HCFJMAKPFKTSKE-FQEVSTJZSA-N 1 0 442.567 4.401 50 0 IIAARO Cc1cc(C(=O)NCCOc2ccc(C[N@H+](C)Cc3cccc4ccccc43)cc2)n(C)n1 ZINC000011870428 556368660 /nfs/dbraw/zinc/36/86/60/556368660.db2.gz OQTLMCDATSOPMS-UHFFFAOYSA-N 1 0 442.563 4.323 50 0 IIAARO COc1ccc([C@@H](CNC(=O)CSc2ccc(Br)cc2C)[NH+](C)C)cc1 ZINC000014125105 556373255 /nfs/dbraw/zinc/37/32/55/556373255.db2.gz VNYBYTRPMFJPNX-GOSISDBHSA-N 1 0 437.403 4.277 50 0 IIAARO O=C(CCc1ccccc1)Nc1ccc(N2CCC([NH2+]CCc3cccnc3)CC2)cc1 ZINC000011912540 556375604 /nfs/dbraw/zinc/37/56/04/556375604.db2.gz SIKYFTFLQKJGFF-UHFFFAOYSA-N 1 0 428.580 4.454 50 0 IIAARO CC(C)NC(=O)CSc1ccccc1C(=O)NCC1([NH+]2CCCCC2)CCCCC1 ZINC000014180966 556382490 /nfs/dbraw/zinc/38/24/90/556382490.db2.gz KVVXKOFLEUAILV-UHFFFAOYSA-N 1 0 431.646 4.222 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc3c(c2)NC(=O)CCS3)[NH+]2CCCCC2)cc1 ZINC000014183863 556383811 /nfs/dbraw/zinc/38/38/11/556383811.db2.gz WNTUHFMACLZGPD-NRFANRHFSA-N 1 0 439.581 4.087 50 0 IIAARO CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000014200469 556390921 /nfs/dbraw/zinc/39/09/21/556390921.db2.gz AVGOSSNFJRKQDU-YADHBBJMSA-N 1 0 427.976 4.048 50 0 IIAARO O=C(Nc1ccnn1C1CC[NH+](Cc2c[nH]c3ccccc23)CC1)c1ccc2c(c1)OCO2 ZINC000012049202 556391697 /nfs/dbraw/zinc/39/16/97/556391697.db2.gz SHOGAGPOEGQJMG-UHFFFAOYSA-N 1 0 443.507 4.183 50 0 IIAARO COc1cc(C[NH+]2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)ccc1O ZINC000012074113 556396728 /nfs/dbraw/zinc/39/67/28/556396728.db2.gz BJILSHXDJVRCMC-UHFFFAOYSA-N 1 0 439.491 4.218 50 0 IIAARO COc1ccc(CC(=O)NC[C@H]2CCC[N@H+](Cc3ccc(OC(F)(F)F)cc3)C2)cc1 ZINC000012076728 556397896 /nfs/dbraw/zinc/39/78/96/556397896.db2.gz WNDGJTCMVNFWDI-LJQANCHMSA-N 1 0 436.474 4.165 50 0 IIAARO Cc1ccc(-c2noc(-c3ccc(OCC(=O)NCC[N@H+]4CCCC[C@@H]4C)cc3)n2)cc1 ZINC000032579068 556406051 /nfs/dbraw/zinc/40/60/51/556406051.db2.gz BQBQBQKODWWKSS-IBGZPJMESA-N 1 0 434.540 4.081 50 0 IIAARO Cc1cc2sc(N(CCC[NH+](C)C)C(=O)c3ccc4c(c3)OCCO4)nc2c(C)c1 ZINC000004359803 556409305 /nfs/dbraw/zinc/40/93/05/556409305.db2.gz QJOVEDKWCJOBQV-UHFFFAOYSA-N 1 0 425.554 4.283 50 0 IIAARO CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1ccccc1Cl)CC2 ZINC000014533717 556422152 /nfs/dbraw/zinc/42/21/52/556422152.db2.gz FOPYLFABYMUVAH-UHFFFAOYSA-N 1 0 441.959 4.168 50 0 IIAARO CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1cc3ccccc3o1)CC2 ZINC000014732261 556437161 /nfs/dbraw/zinc/43/71/61/556437161.db2.gz KTPIZJCPHCTHAX-UHFFFAOYSA-N 1 0 447.535 4.260 50 0 IIAARO Cc1nc(CNC(=O)CC[N@H+]2Cc3ccccc3O[C@H](c3ccccc3F)C2)cs1 ZINC000014879088 556452346 /nfs/dbraw/zinc/45/23/46/556452346.db2.gz WVWJFNLOYFCZJB-QFIPXVFZSA-N 1 0 425.529 4.233 50 0 IIAARO C[C@H]([NH2+]C[C@H](c1c[nH]c2ccccc21)c1ccccc1)C(=O)NC(=O)NCc1ccccc1 ZINC000028799997 556461110 /nfs/dbraw/zinc/46/11/10/556461110.db2.gz DVJNRWIRUKXULL-CVDCTZTESA-N 1 0 440.547 4.304 50 0 IIAARO Cc1ncsc1C(=O)N(C)CC1CC[NH+](CCc2cccc(C(F)(F)F)c2)CC1 ZINC000014974780 556468036 /nfs/dbraw/zinc/46/80/36/556468036.db2.gz RJRINDDEYWPODM-UHFFFAOYSA-N 1 0 425.520 4.497 50 0 IIAARO C[N@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)[C@@H]1CCc2ccccc21 ZINC000029486134 556476428 /nfs/dbraw/zinc/47/64/28/556476428.db2.gz KWYUWOWEJRMKGS-JOCHJYFZSA-N 1 0 443.503 4.225 50 0 IIAARO CCOc1c(Br)cc(C[NH2+]C[C@@H](O)c2ccc(OC(C)C)cc2)cc1OC ZINC000072286599 556477989 /nfs/dbraw/zinc/47/79/89/556477989.db2.gz LEHLGJMLCSEGDB-LJQANCHMSA-N 1 0 438.362 4.467 50 0 IIAARO O=C(NC[C@@H]1CCC[N@@H+](C2CSCCSC2)C1)C1(c2ccc(Cl)cc2)CC1 ZINC000015067244 556493439 /nfs/dbraw/zinc/49/34/39/556493439.db2.gz FOCWQWKASVKLJA-INIZCTEOSA-N 1 0 425.063 4.048 50 0 IIAARO CC(C)c1c(C(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)cnn1-c1ccc(Cl)cc1 ZINC000030570487 556498333 /nfs/dbraw/zinc/49/83/33/556498333.db2.gz KCVPCBGABUTBBY-UHFFFAOYSA-N 1 0 438.963 4.048 50 0 IIAARO COc1ccc(-c2n[nH]cc2C[N@@H+]2CCC[C@H](C(=O)c3ccc(OC)cc3OC)C2)cc1 ZINC000015074300 556498474 /nfs/dbraw/zinc/49/84/74/556498474.db2.gz QUSADPXRZUPWIM-SFHVURJKSA-N 1 0 435.524 4.197 50 0 IIAARO CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1CN(Cc1ccncc1)C(C)C ZINC000034836817 556583671 /nfs/dbraw/zinc/58/36/71/556583671.db2.gz HVMJZXLIADVIAJ-UHFFFAOYSA-N 1 0 446.643 4.382 50 0 IIAARO Cc1oncc1C(=O)NC1CC[NH+](Cc2cn(-c3ccccc3)nc2-c2ccccc2)CC1 ZINC000072311958 556594298 /nfs/dbraw/zinc/59/42/98/556594298.db2.gz CQGAOERUPDISLO-UHFFFAOYSA-N 1 0 441.535 4.230 50 0 IIAARO CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C(=[NH2+])NO)cc1 ZINC000038992094 556626782 /nfs/dbraw/zinc/62/67/82/556626782.db2.gz OQJREYQHKLULTR-UHFFFAOYSA-N 1 0 444.491 4.241 50 0 in-vitro IIAARO CC[NH+](CC)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc(Cl)c1 ZINC000016750980 556637432 /nfs/dbraw/zinc/63/74/32/556637432.db2.gz WOBFTHRKZNFANM-HXUWFJFHSA-N 1 0 428.891 4.473 50 0 IIAARO CC[NH+](CC)CCN(C(=O)CCc1ccccc1)c1nc2cc3c(cc2s1)OCO3 ZINC000005122063 556638198 /nfs/dbraw/zinc/63/81/98/556638198.db2.gz FSRYNUMWKNJRDE-UHFFFAOYSA-N 1 0 425.554 4.333 50 0 IIAARO Cc1ccc([C@H]2C[N@H+](Cc3cccn3C)C[C@H]2CN2CCN(c3ccccc3)CC2)cc1 ZINC000248114222 556665441 /nfs/dbraw/zinc/66/54/41/556665441.db2.gz IFCGKIDDASYPJS-LEAFIULHSA-N 1 0 428.624 4.371 50 0 IIAARO C/C(=C\c1ccccc1)C[NH+]1CCC2(CC[C@@H](CNC(=O)c3csc(C)n3)O2)CC1 ZINC000011881928 556668647 /nfs/dbraw/zinc/66/86/47/556668647.db2.gz QJXCRRGZDGFSDG-TVADFSRQSA-N 1 0 425.598 4.298 50 0 IIAARO C[C@@H](NC(=O)c1ccc(OCC(F)(F)F)cc1)c1cc(F)ccc1N1CC[NH+](C)CC1 ZINC000060344461 556714564 /nfs/dbraw/zinc/71/45/64/556714564.db2.gz CFYYNWZFSAPPHB-OAHLLOKOSA-N 1 0 439.453 4.010 50 0 IIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCc4cccc(Cl)c4)c(C)c32)CC1 ZINC000033048417 556744911 /nfs/dbraw/zinc/74/49/11/556744911.db2.gz GHMUEBPWKNDOQH-UHFFFAOYSA-N 1 0 444.004 4.115 50 0 IIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NC[C@H](C)c4ccccc4)c(C)c32)CC1 ZINC000033048463 556744926 /nfs/dbraw/zinc/74/49/26/556744926.db2.gz APASSDHGSDIQIV-KRWDZBQOSA-N 1 0 437.613 4.065 50 0 IIAARO COc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1OC ZINC000057279073 556747191 /nfs/dbraw/zinc/74/71/91/556747191.db2.gz OOXUBBXJTRHEFC-UHFFFAOYSA-N 1 0 431.536 4.278 50 0 IIAARO COc1cc(OC)cc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000057254372 556747196 /nfs/dbraw/zinc/74/71/96/556747196.db2.gz SHVQJQXPPHQGGA-UHFFFAOYSA-N 1 0 431.536 4.278 50 0 IIAARO C[NH+](C)CCN(Cc1ccccc1F)C(=O)NCc1ccc(-n2cnc3ccccc32)cc1 ZINC000058202292 556771489 /nfs/dbraw/zinc/77/14/89/556771489.db2.gz QKKVHYZTDIJMCI-UHFFFAOYSA-N 1 0 445.542 4.438 50 0 IIAARO COc1cccc([C@H](CNC(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)[NH+](C)C)c1 ZINC000058880447 556792531 /nfs/dbraw/zinc/79/25/31/556792531.db2.gz XPPNPPNISVSUMB-FQEVSTJZSA-N 1 0 447.461 4.324 50 0 IIAARO C[C@@H](CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)[N@@H+]1CCC[C@H](C)C1 ZINC000058954914 556793274 /nfs/dbraw/zinc/79/32/74/556793274.db2.gz PKORKFLCUDXWMW-KBPBESRZSA-N 1 0 428.886 4.395 50 0 IIAARO Cc1cc(N2CCCCC2)nc(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)[nH+]1 ZINC000065364253 556835391 /nfs/dbraw/zinc/83/53/91/556835391.db2.gz ULWOHTPFFZRCRR-UHFFFAOYSA-N 1 0 430.556 4.283 50 0 IIAARO Cc1ccc([C@H](CNC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)[NH+](C)C)cc1 ZINC000062580313 556836017 /nfs/dbraw/zinc/83/60/17/556836017.db2.gz HDAKQDGLQOSIOB-RTWAWAEBSA-N 1 0 448.394 4.326 50 0 IIAARO COc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)c3cccc4c(C)c(C)[nH]c43)C2)CC1 ZINC000067755061 556846243 /nfs/dbraw/zinc/84/62/43/556846243.db2.gz UXMYALODCWAEFN-OAQYLSRUSA-N 1 0 446.595 4.220 50 0 IIAARO COCC[N@@H+]1CC[C@@H](CN(C)Cc2cn(-c3ccc(C)cc3)nc2-c2ccc(F)cc2)C1 ZINC000019782222 556913805 /nfs/dbraw/zinc/91/38/05/556913805.db2.gz CATWROIRBRJIHY-NRFANRHFSA-N 1 0 436.575 4.387 50 0 IIAARO Fc1ccccc1N1CCN([C@H]2CCC[N@H+](Cc3c[nH]nc3C3CCCCC3)C2)CC1 ZINC000019812756 556919533 /nfs/dbraw/zinc/91/95/33/556919533.db2.gz INALVJRNJFEHEZ-QFIPXVFZSA-N 1 0 425.596 4.383 50 0 IIAARO O[C@@H](Cn1ccc2ccccc21)C[NH+]1CCN(c2nc3ccc(Cl)cc3s2)CC1 ZINC000019834448 556927718 /nfs/dbraw/zinc/92/77/18/556927718.db2.gz IJJUCMDOZTXFBB-GOSISDBHSA-N 1 0 426.973 4.088 50 0 IIAARO Cn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2cc(NC(=O)C3CCCCC3)ccc21 ZINC000020081895 556978762 /nfs/dbraw/zinc/97/87/62/556978762.db2.gz DQCSZWYEORPCIM-UHFFFAOYSA-N 1 0 445.611 4.410 50 0 IIAARO CC[NH+](CC)[C@H]1CCN(Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)C1 ZINC000022919629 557046655 /nfs/dbraw/zinc/04/66/55/557046655.db2.gz MXDLGZVZHNIDQF-QHCPKHFHSA-N 1 0 432.568 4.243 50 0 IIAARO CCc1c(C(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCC2)cnn1-c1ccc(C)cc1 ZINC000023108368 557063862 /nfs/dbraw/zinc/06/38/62/557063862.db2.gz WSZJSYHOLCWKAU-RUZDIDTESA-N 1 0 432.568 4.319 50 0 IIAARO CCOC(=O)N1CCC([NH2+][C@H]2c3ccccc3C(=O)N2[C@@H]2CCCc3ccccc32)CC1 ZINC000023343396 557086287 /nfs/dbraw/zinc/08/62/87/557086287.db2.gz NZUJISDYZJEZAV-DNQXCXABSA-N 1 0 433.552 4.429 50 0 IIAARO CCNC(=O)N[C@H](CC)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(C)cc1 ZINC000006695781 557124820 /nfs/dbraw/zinc/12/48/20/557124820.db2.gz VKESGOSEXZWSNU-QPPBQGQZSA-N 1 0 425.573 4.209 50 0 IIAARO O=C1C[C@H]([NH2+]CCc2c[nH]c3ccc(Cl)cc23)C(=O)N1c1ccccc1C(F)(F)F ZINC000017989120 557136198 /nfs/dbraw/zinc/13/61/98/557136198.db2.gz XOPAVEMOMZXYGP-KRWDZBQOSA-N 1 0 435.833 4.304 50 0 IIAARO O=C(c1c[nH]c2ccccc12)[C@H](O)[C@H](c1ccccc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000096822481 557205542 /nfs/dbraw/zinc/20/55/42/557205542.db2.gz LLVJIEHGRJCBLN-AHKZPQOWSA-N 1 0 425.532 4.275 50 0 IIAARO C[NH+](C)Cc1ccc(-c2ccccc2CNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1 ZINC000025521191 557213119 /nfs/dbraw/zinc/21/31/19/557213119.db2.gz CREMZLSPTGKSGB-UHFFFAOYSA-N 1 0 431.561 4.389 50 0 IIAARO COc1cccc(CNc2nc(C)c(-c3ccn(C[C@@H]4CCC[N@H+](C)C4)n3)s2)c1OC ZINC000014960801 557223680 /nfs/dbraw/zinc/22/36/80/557223680.db2.gz UTARLJHBZFAOSV-QGZVFWFLSA-N 1 0 441.601 4.286 50 0 IIAARO COCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000604404221 557246956 /nfs/dbraw/zinc/24/69/56/557246956.db2.gz LTFKERNYDBQPSS-QFBILLFUSA-N 1 0 429.483 4.330 50 0 biogenic IIAARO Cc1cc2nc(C)c(CCC(=O)NC[C@@H](c3ccccc3Cl)[NH+]3CCCC3)c(C)n2n1 ZINC000027344611 557260724 /nfs/dbraw/zinc/26/07/24/557260724.db2.gz SQUNUXMFGSLVFF-QFIPXVFZSA-N 1 0 439.991 4.194 50 0 IIAARO CCc1ccc([C@@H](CNC(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)[NH+](C)C)cc1 ZINC000027597691 557267096 /nfs/dbraw/zinc/26/70/96/557267096.db2.gz GWSKEDKUHIGFMR-HSZRJFAPSA-N 1 0 437.971 4.145 50 0 IIAARO CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC[C@H](c1cccs1)[NH+]1CCCC1 ZINC000027604952 557267128 /nfs/dbraw/zinc/26/71/28/557267128.db2.gz MTTBXRAOILEPBF-QUCCMNQESA-N 1 0 434.005 4.109 50 0 IIAARO CCCCOc1ccc(C(=O)NC[C@@H](c2ccc(Cl)cc2)N2CC[NH+](C)CC2)cc1 ZINC000027662230 557268781 /nfs/dbraw/zinc/26/87/81/557268781.db2.gz LOIQSKXVDGNLFP-QHCPKHFHSA-N 1 0 429.992 4.237 50 0 IIAARO CN(C)c1ccc(C(=O)N2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)cc1 ZINC000023335189 557349889 /nfs/dbraw/zinc/34/98/89/557349889.db2.gz NTAUXYRJNGATII-UHFFFAOYSA-N 1 0 425.576 4.399 50 0 IIAARO O=C(NCc1cccc(F)c1)[C@@H]1Cc2ccccc2N2CC[N@H+](CCc3ccccc3)C[C@H]12 ZINC000104916215 557464862 /nfs/dbraw/zinc/46/48/62/557464862.db2.gz ZMINZEFTLSFHMP-XNMGPUDCSA-N 1 0 443.566 4.048 50 0 IIAARO Cc1ccccc1C(=O)N[C@@H](C(=O)Nc1nc(CN2CCC[C@@H](C)C2)cs1)C(C)C ZINC000105133603 557476035 /nfs/dbraw/zinc/47/60/35/557476035.db2.gz RJCJSUBLWUVZNM-OXQOHEQNSA-N 1 0 428.602 4.077 50 0 IIAARO CC(=O)N1CC[C@H]([NH2+]Cc2ccc(NC(=O)c3cccnc3)cc2)c2ccc(F)cc2C1 ZINC000225614948 557752383 /nfs/dbraw/zinc/75/23/83/557752383.db2.gz CXEYQOHESQQHAV-DEOSSOPVSA-N 1 0 432.499 4.056 50 0 IIAARO COC(=O)[C@@H]1CCC[N@@H+]1C1CCN(c2ccc(NC(=O)c3ccc(C)cc3C)cc2)CC1 ZINC000015001984 557844974 /nfs/dbraw/zinc/84/49/74/557844974.db2.gz DJILVIXJMJXAKT-DEOSSOPVSA-N 1 0 435.568 4.162 50 0 IIAARO OC1(c2ccc(Br)cc2)CC[NH+](C2CCN(Cc3ccccc3)CC2)CC1 ZINC000000757885 562919140 /nfs/dbraw/zinc/91/91/40/562919140.db2.gz NJDHWGMGGLCFRC-UHFFFAOYSA-N 1 0 429.402 4.397 50 0 IIAARO COc1cc(NC(=O)NCC2CC[NH+](Cc3ccc(C)cc3)CC2)cc(OC)c1OC ZINC000006819330 562948383 /nfs/dbraw/zinc/94/83/83/562948383.db2.gz QAOKTGLCQQLQGC-UHFFFAOYSA-N 1 0 427.545 4.055 50 0 IIAARO Cc1ccccc1[S@@](=O)Cc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)o1 ZINC000009115471 562967137 /nfs/dbraw/zinc/96/71/37/562967137.db2.gz LSDRXLPUGPHHND-WJOKGBTCSA-N 1 0 436.577 4.290 50 0 IIAARO C[NH+](C)CCN(C(=O)c1ccc2ccccc2c1)c1nc2cc3c(cc2s1)OCCO3 ZINC000010066025 562978335 /nfs/dbraw/zinc/97/83/35/562978335.db2.gz RBOJZFQXJFIEQT-UHFFFAOYSA-N 1 0 433.533 4.429 50 0 IIAARO COc1ccc([C@@H]2C3=C(NCC[NH+]=C3c3ccccc3)C(=O)N2c2ccccc2)c(OC)c1 ZINC000019848007 563023163 /nfs/dbraw/zinc/02/31/63/563023163.db2.gz IEMCITZJDACQAB-AREMUKBSSA-N 1 0 439.515 4.138 50 0 IIAARO Cc1ccccc1C1=NO[C@@H](C[N@@H+](Cc2ccccc2)C[C@@H](O)COc2ccccc2)C1 ZINC000104984322 568622962 /nfs/dbraw/zinc/62/29/62/568622962.db2.gz YFCYLQFKSYXUAZ-ILBGXUMGSA-N 1 0 430.548 4.430 50 0 IIAARO CC(C)OC[C@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104982909 568623998 /nfs/dbraw/zinc/62/39/98/568623998.db2.gz OEUVVJJOOWYKOU-FGZHOGPDSA-N 1 0 434.939 4.260 50 0 IIAARO C[NH+](C)[C@H](CNC(=O)C1CCN(C(=O)c2cccc3ccccc32)CC1)c1ccsc1 ZINC000025331172 568652627 /nfs/dbraw/zinc/65/26/27/568652627.db2.gz BIKBSCHQIRLJBK-HSZRJFAPSA-N 1 0 435.593 4.173 50 0 IIAARO COc1ccc(CNc2nc(C)c(-c3ccn(C[C@H]4CCC[N@H+](C)C4)n3)s2)cc1OC ZINC000299786625 568757557 /nfs/dbraw/zinc/75/75/57/568757557.db2.gz WYGJDWSWRHBRPG-SFHVURJKSA-N 1 0 441.601 4.286 50 0 IIAARO CCc1ccccc1NC(=O)CN(C)CC[C@H](C)[N@H+](C)CC(=O)Nc1ccccc1CC ZINC000083827757 568782586 /nfs/dbraw/zinc/78/25/86/568782586.db2.gz YQWXZRXHXOZJNE-FQEVSTJZSA-N 1 0 438.616 4.031 50 0 IIAARO CC1=C2C[C@H]3[C@@H](CC(=O)[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C ZINC000100037427 568791239 /nfs/dbraw/zinc/79/12/39/568791239.db2.gz KYELXPJVGNZIGC-BERNUNOGSA-N 1 0 427.629 4.261 50 0 biogenic IIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2nc3ccccc3n3cccc23)CC1 ZINC000015676911 568804363 /nfs/dbraw/zinc/80/43/63/568804363.db2.gz NRVJICJTMGTXQJ-JOCHJYFZSA-N 1 0 447.627 4.475 50 0 IIAARO C=Cc1c(C[N@@H+](C)C[C@H](C)O)c2cc(Br)ccc2n1CCc1ccccn1 ZINC000085393409 568817237 /nfs/dbraw/zinc/81/72/37/568817237.db2.gz CNGBXLSRZRYWNY-INIZCTEOSA-N 1 0 428.374 4.497 50 0 IIAARO CCOC(=O)c1ccccc1NC(=O)c1cnn(-c2ccc(C)cc2C)c1C1CC[NH2+]CC1 ZINC000015772710 568822828 /nfs/dbraw/zinc/82/28/28/568822828.db2.gz BIUZZDHIZIBWER-UHFFFAOYSA-N 1 0 446.551 4.385 50 0 IIAARO CC(C)[C@H]([NH2+]CC(=O)NCCSCc1cccs1)c1ccc2c(c1)OCCCO2 ZINC000016047152 568868794 /nfs/dbraw/zinc/86/87/94/568868794.db2.gz QZHWIIGIULOSQF-QFIPXVFZSA-N 1 0 434.627 4.246 50 0 IIAARO C[N@H+](CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)[C@H]1CCCc2ccccc21 ZINC000240333267 568911982 /nfs/dbraw/zinc/91/19/82/568911982.db2.gz FCODSWXMOYDNTN-AZUAARDMSA-N 1 0 431.458 4.302 50 0 IIAARO CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000245256631 568913996 /nfs/dbraw/zinc/91/39/96/568913996.db2.gz SBDWEGLQMXXFNY-XUTJKUGGSA-N 1 0 429.605 4.098 50 0 IIAARO CCOc1ccc([C@@]2(O)CN3CCCCCC3=[N+]2c2ccc(Br)cc2)cc1 ZINC000001909503 568919859 /nfs/dbraw/zinc/91/98/59/568919859.db2.gz XMYXQSQPDNINLS-QFIPXVFZSA-N 1 0 430.366 4.498 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc(NC(=O)N(C)C)cc2Cl)[NH+]2CCCC2)cc1 ZINC000089312049 568920734 /nfs/dbraw/zinc/92/07/34/568920734.db2.gz XVAAJTPVYPRWII-OAQYLSRUSA-N 1 0 444.963 4.009 50 0 IIAARO COc1ccc(C[N@@H+](Cc2ccc(F)cc2)C[C@H](O)COCc2ccco2)cc1OC ZINC000036095997 568951662 /nfs/dbraw/zinc/95/16/62/568951662.db2.gz RMRCHRUAQZHTSP-NRFANRHFSA-N 1 0 429.488 4.016 50 0 IIAARO CC(C)NC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169677191 568989435 /nfs/dbraw/zinc/98/94/35/568989435.db2.gz UAIBOGHGWSUOOW-IRLDBZIGSA-N 1 0 449.492 4.232 50 0 IIAARO O=C(NCCc1ccccc1)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169677784 568989627 /nfs/dbraw/zinc/98/96/27/568989627.db2.gz SMPKGLFKYJDAAJ-BDYUSTAISA-N 1 0 443.566 4.048 50 0 IIAARO O=C(NCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](c2ccccc2)C[N@H+](Cc2ccccc2)C1 ZINC000169678886 568990320 /nfs/dbraw/zinc/99/03/20/568990320.db2.gz CDVZHNAGNRTIEH-BJKOFHAPSA-N 1 0 428.532 4.337 50 0 IIAARO COc1ccc(C2=NO[C@@H](C[N@@H+](Cc3cccc(Cl)c3)C[C@@H](O)COC(C)C)C2)cc1 ZINC000169679448 568991091 /nfs/dbraw/zinc/99/10/91/568991091.db2.gz UIFVZWRJBBORRM-FYYLOGMGSA-N 1 0 446.975 4.130 50 0 IIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](C)O ZINC000169681678 568992544 /nfs/dbraw/zinc/99/25/44/568992544.db2.gz DQMWZDUHGVKYEW-AUSIDOKSSA-N 1 0 444.641 4.469 50 0 IIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@H](O)COC ZINC000036304203 568994455 /nfs/dbraw/zinc/99/44/55/568994455.db2.gz KYEVRLVBVFJQAJ-FQEVSTJZSA-N 1 0 445.510 4.471 50 0 IIAARO CC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)CC1CC1 ZINC000036309512 568996128 /nfs/dbraw/zinc/99/61/28/568996128.db2.gz FKTPIQFLWJFSKO-OFNKIYASSA-N 1 0 442.625 4.044 50 0 IIAARO COC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCCC1)Cc1ccccc1 ZINC000036313002 568998141 /nfs/dbraw/zinc/99/81/41/568998141.db2.gz OZVMLMBJPKQGPJ-HSZRJFAPSA-N 1 0 435.568 4.341 50 0 IIAARO COCCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)C[C@@H](O)Cc1ccccc1 ZINC000036312939 568998170 /nfs/dbraw/zinc/99/81/70/568998170.db2.gz UPOLCRHCCZTQSW-DEOSSOPVSA-N 1 0 449.595 4.384 50 0 IIAARO COc1ccc([C@@H]2CC(c3cccc(C)c3)=NN2C(=O)C[NH+]2CCC(C)CC2)c(OC)c1 ZINC000036343426 569080358 /nfs/dbraw/zinc/08/03/58/569080358.db2.gz BYBGQRBHVBOVKH-DEOSSOPVSA-N 1 0 435.568 4.422 50 0 IIAARO COC(=O)c1ccc(COc2coc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2=O)o1 ZINC000036365342 569086789 /nfs/dbraw/zinc/08/67/89/569086789.db2.gz SBOSCIGCOAPNSU-UHFFFAOYSA-N 1 0 437.492 4.053 50 0 IIAARO Cc1ccccc1Cn1nnc2cc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc21 ZINC000065030304 569091177 /nfs/dbraw/zinc/09/11/77/569091177.db2.gz WRUGPQNDZLHOMW-UHFFFAOYSA-N 1 0 439.563 4.182 50 0 IIAARO CN1C(=O)c2ccccc2[C@H](C(=O)NCC[N@H+](C)C2CCCCC2)[C@@H]1c1cccs1 ZINC000006875502 569095121 /nfs/dbraw/zinc/09/51/21/569095121.db2.gz GCIJTONOPNGJLN-VXKWHMMOSA-N 1 0 425.598 4.039 50 0 IIAARO COc1ccc(-c2nc(-c3ccc(C(=O)NCCC[N@@H+]4CCC[C@@H](C)C4)s3)no2)cc1 ZINC000065062899 569097220 /nfs/dbraw/zinc/09/72/20/569097220.db2.gz BXTQXHVAWLKLEN-MRXNPFEDSA-N 1 0 440.569 4.326 50 0 IIAARO O=C(c1cccc(N2CC[NH2+][C@@H](c3ccccc3)C2)n1)N1CCC(Cc2ccccc2)CC1 ZINC000065256246 569123190 /nfs/dbraw/zinc/12/31/90/569123190.db2.gz JRMKPUJZMCOFDG-AREMUKBSSA-N 1 0 440.591 4.327 50 0 IIAARO COCCCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000065314995 569135686 /nfs/dbraw/zinc/13/56/86/569135686.db2.gz ZUSRKVZKPQFRCI-UHFFFAOYSA-N 1 0 437.559 4.193 50 0 IIAARO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(Cn2nnc3ccccc32)cc1 ZINC000007437298 569140401 /nfs/dbraw/zinc/14/04/01/569140401.db2.gz ATSXESYFRFFSJF-UHFFFAOYSA-N 1 0 425.536 4.005 50 0 IIAARO C[C@@H](C(=O)NC[C@@H](c1ccccc1)[NH+]1CCC(C)CC1)C1CN(C(=O)OC(C)(C)C)C1 ZINC000170600663 569142915 /nfs/dbraw/zinc/14/29/15/569142915.db2.gz NWQBDNPULUSROZ-KNQAVFIVSA-N 1 0 429.605 4.079 50 0 IIAARO Cc1ccc(O)c(C[N@@H+]2CCC[C@@H](Nc3ccc(NC(=O)OC(C)(C)C)nc3)CC2)n1 ZINC000170618062 569146995 /nfs/dbraw/zinc/14/69/95/569146995.db2.gz DXBLWQXENKCUBD-QGZVFWFLSA-N 1 0 427.549 4.304 50 0 IIAARO COc1ccccc1N(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C)c(C(F)(F)F)c1 ZINC000170617406 569147282 /nfs/dbraw/zinc/14/72/82/569147282.db2.gz XFQJVKOXXIHBIT-UHFFFAOYSA-N 1 0 442.503 4.312 50 0 IIAARO CC1CC[NH+]([C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2CCCCC2)c2cccs2)CC1 ZINC000089929952 569167888 /nfs/dbraw/zinc/16/78/88/569167888.db2.gz ZUKLWBIQPNHTTL-LEWJYISDSA-N 1 0 431.646 4.209 50 0 IIAARO CC[C@](C)(COc1ncccc1Cl)[NH2+]CC(=O)N(C)Cc1ccc(OC(F)F)cc1 ZINC000089942105 569168417 /nfs/dbraw/zinc/16/84/17/569168417.db2.gz PRJJZHVXURKMFF-OAQYLSRUSA-N 1 0 441.906 4.132 50 0 IIAARO CCNC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@H]1CC(c2ccc(N(C)C)cc2)=[NH+]O1 ZINC000037441674 569196791 /nfs/dbraw/zinc/19/67/91/569196791.db2.gz SMVNJTZLINTDOY-HXUWFJFHSA-N 1 0 448.489 4.496 50 0 IIAARO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5CC(=O)CC[C@@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000253388616 569264262 /nfs/dbraw/zinc/26/42/62/569264262.db2.gz HIDAYMRWVVNXAO-SOTFTBONSA-N 1 0 427.629 4.095 50 0 biogenic IIAARO CCCC[N@H+](CC(=O)N1CCC(C(=O)N2CCCCC2)CC1)[C@@H](CC)c1ccccc1 ZINC000078813363 569319205 /nfs/dbraw/zinc/31/92/05/569319205.db2.gz AXXLKWGTASCSSH-DEOSSOPVSA-N 1 0 427.633 4.491 50 0 IIAARO C[N@@H+]1CCC[C@H](COC(=O)c2ccc(CNC(N)=O)cc2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000078822680 569319424 /nfs/dbraw/zinc/31/94/24/569319424.db2.gz FDPGNVYSDLXEBN-QUCCMNQESA-N 1 0 449.473 4.114 50 0 IIAARO Cc1csc(-c2cccc(NC(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C[C@@H]3CO)c2)n1 ZINC000078975302 569321159 /nfs/dbraw/zinc/32/11/59/569321159.db2.gz MGABPGKLWMHMHZ-IFMALSPDSA-N 1 0 436.581 4.123 50 0 IIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3 ZINC000020105253 569334291 /nfs/dbraw/zinc/33/42/91/569334291.db2.gz QFUPIPLZOFLCHW-IBGZPJMESA-N 1 0 441.645 4.064 50 0 IIAARO Cc1ccc(Cl)cc1NC(=O)C[NH2+]C(C)(C)COc1ncccc1Br ZINC000095456051 569368703 /nfs/dbraw/zinc/36/87/03/569368703.db2.gz VTDFGOHNRCHXFS-UHFFFAOYSA-N 1 0 426.742 4.192 50 0 IIAARO O=C(NCc1ccccc1C[N@H+]1CCC[C@@H]1CO)[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl ZINC000096007056 569379422 /nfs/dbraw/zinc/37/94/22/569379422.db2.gz QQJLRDKXZYPOCO-HMXCVIKNSA-N 1 0 433.379 4.370 50 0 IIAARO Cc1cc(N(C)Cc2ccccc2)nc(SCc2cccc(C(=O)NCC[NH+](C)C)c2)n1 ZINC000096279822 569389456 /nfs/dbraw/zinc/38/94/56/569389456.db2.gz OUALFTKGWIQNMQ-UHFFFAOYSA-N 1 0 449.624 4.005 50 0 IIAARO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccccc1F ZINC000057251269 569430077 /nfs/dbraw/zinc/43/00/77/569430077.db2.gz POBHFDABHOBLJN-UHFFFAOYSA-N 1 0 448.567 4.275 50 0 IIAARO CN(CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1ccccc1 ZINC000057315373 569431002 /nfs/dbraw/zinc/43/10/02/569431002.db2.gz KMDBIKSKMHXIGI-UHFFFAOYSA-N 1 0 428.580 4.079 50 0 IIAARO CC[C@H](Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)Nc1cc(C)on1 ZINC000057362940 569431967 /nfs/dbraw/zinc/43/19/67/569431967.db2.gz QTIBLCIQONQEOC-QHCPKHFHSA-N 1 0 433.556 4.134 50 0 IIAARO CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1ccccc1N1CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000230156846 569439644 /nfs/dbraw/zinc/43/96/44/569439644.db2.gz OAFCMBTWSKINQK-XCZPVHLTSA-N 1 0 436.559 4.343 50 0 biogenic IIAARO COc1cccc(-n2cc(C(=O)N3CC[NH+](C4CCCCC4)CC3)c3ccccc3c2=O)c1 ZINC000057990418 569444046 /nfs/dbraw/zinc/44/40/46/569444046.db2.gz QGKDHYOTDOLDNP-UHFFFAOYSA-N 1 0 445.563 4.090 50 0 IIAARO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[N@H+]3CCCC[C@H]3C)cc2)cc1C ZINC000057997128 569444354 /nfs/dbraw/zinc/44/43/54/569444354.db2.gz BPXQWDFFCMMNMR-HXUWFJFHSA-N 1 0 443.613 4.099 50 0 IIAARO CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(C)C1CC[NH+](C(C)C)CC1 ZINC000058140151 569448521 /nfs/dbraw/zinc/44/85/21/569448521.db2.gz HYASNICOBHDNOG-UHFFFAOYSA-N 1 0 443.613 4.335 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)CCNC(=O)Nc1ccc(OC)cc1)c1ccccc1Cl ZINC000032317726 569461192 /nfs/dbraw/zinc/46/11/92/569461192.db2.gz JPHCKNSPFUQJOC-OAQYLSRUSA-N 1 0 446.979 4.060 50 0 IIAARO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCC[C@H](c3nncn3C)C2)c(F)c1 ZINC000067833841 569472451 /nfs/dbraw/zinc/47/24/51/569472451.db2.gz KBGYUKYIDNUKJG-SFHVURJKSA-N 1 0 446.530 4.195 50 0 IIAARO N=c1n(CC[NH+]2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Br)s1 ZINC000008818227 569477035 /nfs/dbraw/zinc/47/70/35/569477035.db2.gz FCCJFYYTQAISRK-UHFFFAOYSA-N 1 0 447.402 4.115 50 0 IIAARO C[NH+](C)CCCNc1oc(-c2ccc(Cl)cc2)nc1S(=O)(=O)c1ccc(F)cc1 ZINC000008844638 569478651 /nfs/dbraw/zinc/47/86/51/569478651.db2.gz KJXGXDPEDVNGQD-UHFFFAOYSA-N 1 0 437.924 4.331 50 0 IIAARO COc1cccc(CN2CCC[C@]3(CC[N@H+](Cc4cccn4-c4ccccn4)C3)C2)c1OC ZINC000015068492 569481951 /nfs/dbraw/zinc/48/19/51/569481951.db2.gz ZJWZURQEODWPDR-MHZLTWQESA-N 1 0 446.595 4.378 50 0 IIAARO O=C(CCN1CC[NH+](CCc2ccccc2)CC1)Nc1ccccc1C(=O)c1ccccc1 ZINC000040025024 569482788 /nfs/dbraw/zinc/48/27/88/569482788.db2.gz XTJVSUUNJBKOOZ-UHFFFAOYSA-N 1 0 441.575 4.107 50 0 IIAARO O=C(NC[C@H](c1ccsc1)[NH+]1CCCCCC1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008894059 569483642 /nfs/dbraw/zinc/48/36/42/569483642.db2.gz CJOXCHFYERPTEF-GOSISDBHSA-N 1 0 439.503 4.439 50 0 IIAARO CC[C@H](C)[N@H+](CCNC(=O)c1ccc2nc(N3CCOCC3)sc2c1)C1CCCCC1 ZINC000008912756 569485141 /nfs/dbraw/zinc/48/51/41/569485141.db2.gz JDVBVWWRFHNWQC-SFHVURJKSA-N 1 0 444.645 4.296 50 0 IIAARO Cc1cccc(NC(=O)[C@@H]2CCC[N@H+](C[C@H](O)COc3ccc(-c4ccccc4)cc3)C2)n1 ZINC000040149580 569492612 /nfs/dbraw/zinc/49/26/12/569492612.db2.gz GVNMHVVYSJLPOU-RPWUZVMVSA-N 1 0 445.563 4.147 50 0 IIAARO COc1cccc(C[N@H+](C[C@@H](O)COC(C)(C)C)C[C@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000245280336 569501992 /nfs/dbraw/zinc/50/19/92/569501992.db2.gz NCVGVSRNJSODEI-FYYLOGMGSA-N 1 0 444.547 4.006 50 0 IIAARO Cc1cccc(NC(=O)Nc2nc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cs2)c1 ZINC000009318892 569522500 /nfs/dbraw/zinc/52/25/00/569522500.db2.gz NBQOGSSBGHDOPZ-UHFFFAOYSA-N 1 0 449.580 4.490 50 0 IIAARO Cc1nn(-c2ccc(C)c(C)c2)c2nc(C)c(CCC(=O)NCCC[NH+]3CCCC3)c(C)c12 ZINC000009610268 569552525 /nfs/dbraw/zinc/55/25/25/569552525.db2.gz KOQKXFPGGZUOAP-UHFFFAOYSA-N 1 0 447.627 4.497 50 0 IIAARO CC(C)NC(=O)N1CCC[C@@H](c2cccc(C(=O)N3CCC([NH+]4CCCCC4)CC3)c2)C1 ZINC000033264239 569587398 /nfs/dbraw/zinc/58/73/98/569587398.db2.gz HKBWPYRLCCRTIR-HSZRJFAPSA-N 1 0 440.632 4.075 50 0 IIAARO CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](CC)CC3)cc2)cc1Cl ZINC000004123073 132270549 /nfs/dbraw/zinc/27/05/49/132270549.db2.gz FZAFBEOJHMUIHE-UHFFFAOYSA-N 1 0 447.004 4.007 50 0 IIAARO O=C(COc1ccc2ccccc2c1)N1CCC([NH+]2CCN(c3ccccc3)CC2)CC1 ZINC000004712114 132272991 /nfs/dbraw/zinc/27/29/91/132272991.db2.gz LPAHQQYZMRCRQE-UHFFFAOYSA-N 1 0 429.564 4.032 50 0 IIAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cc12 ZINC000004907893 132274564 /nfs/dbraw/zinc/27/45/64/132274564.db2.gz WUHRWVTZXWAERM-PLMTUMEDSA-N 1 0 425.646 4.406 50 0 IIAARO C[NH+]1CCN(c2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2)CC1 ZINC000009089953 132302603 /nfs/dbraw/zinc/30/26/03/132302603.db2.gz MKGVJJMKKMCXDG-UHFFFAOYSA-N 1 0 439.515 4.464 50 0 IIAARO CC(C)c1ccccc1OCC(=O)Nc1cc(Br)ccc1N1CC[NH+](C)CC1 ZINC000009366709 132314485 /nfs/dbraw/zinc/31/44/85/132314485.db2.gz LXTRKRPQLLFTQI-UHFFFAOYSA-N 1 0 446.389 4.342 50 0 IIAARO C[C@@H]([NH2+]C[C@@H](c1c[nH]c2ccccc21)c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 ZINC000009782270 132328939 /nfs/dbraw/zinc/32/89/39/132328939.db2.gz PGRLJYCUTGFIBC-WIYYLYMNSA-N 1 0 438.531 4.263 50 0 IIAARO CC(=O)c1cccc(C[NH+]2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1 ZINC000012475164 518422520 /nfs/dbraw/zinc/42/25/20/518422520.db2.gz ZXCUIGYLYGVHCJ-UHFFFAOYSA-N 1 0 446.551 4.330 50 0 IIAARO CC(=O)c1cccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 ZINC000012440792 518422548 /nfs/dbraw/zinc/42/25/48/518422548.db2.gz GGGFUHBWIJFDNS-RUZDIDTESA-N 1 0 447.623 4.226 50 0 IIAARO CC(C)[N@H+](CCCNC(=O)COCc1cc(-c2ccc(F)cc2)on1)Cc1ccccc1 ZINC000020925793 519643069 /nfs/dbraw/zinc/64/30/69/519643069.db2.gz ARLKGXDQHUOYFU-UHFFFAOYSA-N 1 0 439.531 4.414 50 0 IIAARO CC(C)NC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035908038 519714737 /nfs/dbraw/zinc/71/47/37/519714737.db2.gz UAIBOGHGWSUOOW-IFMALSPDSA-N 1 0 449.492 4.232 50 0 IIAARO CC(C)c1ccc(C[NH2+]Cc2cc(NC(=O)c3ccccn3)cc(C(=O)N(C)C)c2)cc1 ZINC000012450341 519836235 /nfs/dbraw/zinc/83/62/35/519836235.db2.gz VDRWRJIFHMPWNP-UHFFFAOYSA-N 1 0 430.552 4.449 50 0 IIAARO CCC[NH+]1CCN(c2nn3c(nc(-c4ccc(OC)cc4)c3NC(C)(C)C)s2)CC1 ZINC000021703101 519861073 /nfs/dbraw/zinc/86/10/73/519861073.db2.gz GUOIKPJXYPZWIT-UHFFFAOYSA-N 1 0 428.606 4.209 50 0 IIAARO CC(C)n1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 ZINC000020677590 519921134 /nfs/dbraw/zinc/92/11/34/519921134.db2.gz YEYYEZRRYXQJHR-UHFFFAOYSA-N 1 0 425.964 4.270 50 0 IIAARO CC1(C)Cc2c(C(N)=O)c(NC(=O)c3ccc(Br)cc3)sc2C(C)(C)[NH2+]1 ZINC000012378176 520575121 /nfs/dbraw/zinc/57/51/21/520575121.db2.gz HKERSSICWNFPHG-UHFFFAOYSA-N 1 0 436.375 4.021 50 0 IIAARO CCN(CC[NH+](CC)CC)C(=O)c1ccc(-c2cccs2)nc1N1CCSCC1 ZINC000012099687 520640826 /nfs/dbraw/zinc/64/08/26/520640826.db2.gz IGMDPTQTBFTUTF-UHFFFAOYSA-N 1 0 432.659 4.167 50 0 IIAARO CC[NH+](CC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1 ZINC000020508553 520679987 /nfs/dbraw/zinc/67/99/87/520679987.db2.gz WPGHDVMCQYUGKH-DHIUTWEWSA-N 1 0 439.625 4.429 50 0 IIAARO CCOc1cc(CN2CCC[C@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2)ccc1OC ZINC000020774112 520697044 /nfs/dbraw/zinc/69/70/44/520697044.db2.gz JKLKPJRVNABPGT-QHCPKHFHSA-N 1 0 427.564 4.020 50 0 IIAARO CCOc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccccc2)cc1 ZINC000035372963 521064750 /nfs/dbraw/zinc/06/47/50/521064750.db2.gz JNXITZSLCKPBMQ-UHFFFAOYSA-N 1 0 436.581 4.080 50 0 IIAARO CCC(=O)c1ccc(OC[C@H](O)CN2CC[NH+](Cc3csc4ccccc34)CC2)cc1 ZINC000022018940 521250488 /nfs/dbraw/zinc/25/04/88/521250488.db2.gz FMHHRSQWNMCGIG-OAQYLSRUSA-N 1 0 438.593 4.052 50 0 IIAARO CCOc1cccc(C[NH+]2CCC(Oc3cc(OC)ccc3C(=O)N3CCCC3)CC2)c1 ZINC000012475581 521337702 /nfs/dbraw/zinc/33/77/02/521337702.db2.gz NOXKLSXKZVNLBF-UHFFFAOYSA-N 1 0 438.568 4.373 50 0 IIAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cc3ccccc3o1)CC2 ZINC000014747618 521524230 /nfs/dbraw/zinc/52/42/30/521524230.db2.gz BGGWAYXQNOXGLQ-UHFFFAOYSA-N 1 0 443.547 4.219 50 0 IIAARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)c4ccc(C(C)(C)C)cc4)ccc3n2C)CC1 ZINC000022822189 521689558 /nfs/dbraw/zinc/68/95/58/521689558.db2.gz BYJWELRDPUTIHN-UHFFFAOYSA-N 1 0 433.600 4.261 50 0 IIAARO CC[C@@H](C)[NH+]1CCC2(CC1)C(=O)N(Cc1ccc3ccccc3c1)C(=O)N2CCCOC ZINC000014535442 522110210 /nfs/dbraw/zinc/11/02/10/522110210.db2.gz OZUBJLNRFOSBDH-HXUWFJFHSA-N 1 0 437.584 4.274 50 0 IIAARO CCc1[nH]nc(C(=O)N(C[C@H]2CCCO2)CC2CC[NH+](Cc3ccccc3C)CC2)c1C ZINC000012197835 522132871 /nfs/dbraw/zinc/13/28/71/522132871.db2.gz MVGKXOQXJCHCSB-HSZRJFAPSA-N 1 0 438.616 4.122 50 0 IIAARO COc1cc(CN(C)Cc2csc(C)n2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012596569 522356035 /nfs/dbraw/zinc/35/60/35/522356035.db2.gz SYKPBVOTYVCDMH-JOCHJYFZSA-N 1 0 447.645 4.098 50 0 IIAARO CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C[N@@H+]1CCC[C@@H](C(=O)Nc2ccccc2)C1 ZINC000012326048 523220328 /nfs/dbraw/zinc/22/03/28/523220328.db2.gz KPIQYQXKBIHFIB-QGZVFWFLSA-N 1 0 434.367 4.303 50 0 IIAARO C[N@@H+]1CCC[C@H](COC(=O)c2cnn3c2nc(-c2ccc(F)cc2)cc3C(F)(F)F)C1 ZINC000021792716 523843066 /nfs/dbraw/zinc/84/30/66/523843066.db2.gz HREWOCHOINHKFB-ZDUSSCGKSA-N 1 0 436.409 4.053 50 0 IIAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CCc2ncc(-c3ccccc3F)o2)CC1 ZINC000012523092 523925780 /nfs/dbraw/zinc/92/57/80/523925780.db2.gz QMMDCUVQJZZSNM-UHFFFAOYSA-N 1 0 442.922 4.457 50 0 IIAARO CCc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+]([C@@H](C)c2ccccc2)CC3)cc1 ZINC000020467797 523974146 /nfs/dbraw/zinc/97/41/46/523974146.db2.gz SXRMZFHVKYFOMZ-KRWDZBQOSA-N 1 0 448.592 4.182 50 0 IIAARO COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]Cc2ccccc2)C4)cc1 ZINC000020598389 524265772 /nfs/dbraw/zinc/26/57/72/524265772.db2.gz QAXGMMIKUHNDJF-LJQANCHMSA-N 1 0 431.561 4.162 50 0 IIAARO Cc1cccc(Nc2nc(NC3CC[NH+](Cc4ccccc4)CC3)nc3c2cnn3C)c1 ZINC000021928785 524699664 /nfs/dbraw/zinc/69/96/64/524699664.db2.gz RGHPAKACGGTUQS-UHFFFAOYSA-N 1 0 427.556 4.492 50 0 IIAARO COc1ccc(Nc2cc(C(=O)NCCC[NH+]3CCCC3)c3ccccc3n2)c(OC)c1 ZINC000020730518 524714310 /nfs/dbraw/zinc/71/43/10/524714310.db2.gz BIESIZFILFVNPN-UHFFFAOYSA-N 1 0 434.540 4.211 50 0 IIAARO COc1ccc(Nc2nc(NCC[NH+](CC(C)C)CC(C)C)nc3c2cnn3C)cc1 ZINC000021928749 524719615 /nfs/dbraw/zinc/71/96/15/524719615.db2.gz DFPQPXDOWMWYIB-UHFFFAOYSA-N 1 0 425.581 4.141 50 0 IIAARO Cc1ccccc1C[NH+]1CCC(CN(C[C@H]2CCCO2)C(=O)c2cc(C3CC3)on2)CC1 ZINC000012590978 525134635 /nfs/dbraw/zinc/13/46/35/525134635.db2.gz BGDCOWYMEPAADF-HSZRJFAPSA-N 1 0 437.584 4.394 50 0 IIAARO C[C@H](NC(=O)c1cc(Cl)ccc1OC1CC[NH+](C2CCCC2)CC1)c1ccncn1 ZINC000012570477 525196887 /nfs/dbraw/zinc/19/68/87/525196887.db2.gz OSCJRWWGWLYBHM-INIZCTEOSA-N 1 0 428.964 4.407 50 0 IIAARO Cc1cc(NC(=O)c2ccc(CN3CC[NH+](C[C@@H]4CCCO4)CC3)cc2)ccc1Cl ZINC000022799435 525245786 /nfs/dbraw/zinc/24/57/86/525245786.db2.gz QRUKBPWZZZYIFV-QFIPXVFZSA-N 1 0 427.976 4.197 50 0 IIAARO Cc1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc3nccnc32)cc1C ZINC000022735931 525327158 /nfs/dbraw/zinc/32/71/58/525327158.db2.gz AKCCARWDBZMUAP-UHFFFAOYSA-N 1 0 425.540 4.102 50 0 IIAARO Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000021023919 525659328 /nfs/dbraw/zinc/65/93/28/525659328.db2.gz NWIASIBMVVMQGT-UHFFFAOYSA-N 1 0 435.475 4.023 50 0 IIAARO Cc1ccc([C@@H](C)CC[NH+]2CCC3(C[C@@H]3C(=O)NCCc3nc4ccccc4n3C)CC2)o1 ZINC000012246573 525679772 /nfs/dbraw/zinc/67/97/72/525679772.db2.gz MYXITMYGPWTPBJ-PZJWPPBQSA-N 1 0 448.611 4.429 50 0 IIAARO Cc1ccc(-c2ccc(N3CCC[C@H](C(=O)NCC[N@@H+](C)C4CCCCC4)C3)nn2)cc1 ZINC000035398134 525753057 /nfs/dbraw/zinc/75/30/57/525753057.db2.gz GNUUPLVMCPXHPM-QFIPXVFZSA-N 1 0 435.616 4.049 50 0 IIAARO Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)[NH+](C)C)cc1 ZINC000021805314 525762934 /nfs/dbraw/zinc/76/29/34/525762934.db2.gz UANAYDKZHBNTIO-LJQANCHMSA-N 1 0 428.330 4.445 50 0 IIAARO Cc1ccc(-c2csc3ncnc(N4CCC[N@H+](CC(=O)NC(C)(C)C)CC4)c23)cc1 ZINC000012850438 525788404 /nfs/dbraw/zinc/78/84/04/525788404.db2.gz QUNVQRJCFZRAGT-UHFFFAOYSA-N 1 0 437.613 4.094 50 0 IIAARO Cc1ccc(C(=O)N(C[C@H]2CCCO2)CC2CC[NH+](Cc3ccccc3F)CC2)cn1 ZINC000012194382 526075381 /nfs/dbraw/zinc/07/53/81/526075381.db2.gz SCSVEQJTUDGOFE-HSZRJFAPSA-N 1 0 425.548 4.063 50 0 IIAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@H]1N2C(=S)NC(=O)c1ccc(Br)cc1 ZINC000012623253 526193885 /nfs/dbraw/zinc/19/38/85/526193885.db2.gz PIZSXFVKTPLNGH-PKOBYXMFSA-N 1 0 444.398 4.080 50 0 IIAARO O=C(NCC[C@@H]1C[C@@H]2C=C[C@H]1C2)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012435466 526383502 /nfs/dbraw/zinc/38/35/02/526383502.db2.gz LMHLTPRXYLTHDD-AKIFATBCSA-N 1 0 431.580 4.457 50 0 IIAARO O=C(NCCc1ccccc1F)[C@@H]1C[C@H]([NH2+]CC2CCCCC2)CN1Cc1ccccc1 ZINC000020255720 526430045 /nfs/dbraw/zinc/43/00/45/526430045.db2.gz BICITHDEPVVXPB-AHWVRZQESA-N 1 0 437.603 4.297 50 0 IIAARO O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000012557168 526579423 /nfs/dbraw/zinc/57/94/23/526579423.db2.gz XWFBNJNPZGUXIB-XMMPIXPASA-N 1 0 449.576 4.054 50 0 IIAARO O=C(NC[C@H](c1cccs1)[NH+]1CCCCC1)c1cc(-c2ccc3c(c2)OCCO3)on1 ZINC000021805296 526582072 /nfs/dbraw/zinc/58/20/72/526582072.db2.gz KGWDLEUFPCMUMI-GOSISDBHSA-N 1 0 439.537 4.131 50 0 IIAARO O=C(NCc1cccnc1)c1ccc(N2CCC([NH2+]Cc3cc4ccccc4[nH]3)CC2)cc1 ZINC000012152704 526768706 /nfs/dbraw/zinc/76/87/06/526768706.db2.gz HVYQBFORINSKDU-UHFFFAOYSA-N 1 0 439.563 4.252 50 0 IIAARO Cc1sc2ncnc(N[C@H](C)C(=O)NCc3ccccc3C[NH+]3CCCCC3)c2c1C ZINC000012602906 526900717 /nfs/dbraw/zinc/90/07/17/526900717.db2.gz JHFSTYOMJBEEMN-QGZVFWFLSA-N 1 0 437.613 4.411 50 0 IIAARO O=C(CSc1nnc(CC[NH+]2CCCCC2)n1Cc1ccccc1)Nc1ccccc1 ZINC000021176709 527083577 /nfs/dbraw/zinc/08/35/77/527083577.db2.gz OQFNFJPVAPTILI-UHFFFAOYSA-N 1 0 435.597 4.086 50 0 IIAARO O=C(Cc1ccc(N2CCC([NH2+]C3Cc4ccccc4C3)CC2)cc1)NCc1ccccc1 ZINC000012570862 527234380 /nfs/dbraw/zinc/23/43/80/527234380.db2.gz BSMOQICEQOKVHU-UHFFFAOYSA-N 1 0 439.603 4.271 50 0 IIAARO O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCC[N@H+](Cc2ccc3nonc3c2)C1 ZINC000012307975 527434246 /nfs/dbraw/zinc/43/42/46/527434246.db2.gz YRSAQZQQNBTXLY-SFHVURJKSA-N 1 0 429.480 4.261 50 0 IIAARO O=C(NC1CCCC1)c1ccc(OC2CC[NH+](CCCn3cccn3)CC2)c(Cl)c1 ZINC000012718653 527510838 /nfs/dbraw/zinc/51/08/38/527510838.db2.gz FQLKXPWPTFHZNQ-UHFFFAOYSA-N 1 0 430.980 4.142 50 0 IIAARO OCC[C@@H]1CN(Cc2nc(-c3ccc(F)cc3)cs2)CC[N@@H+]1CCc1ccccc1 ZINC000020778386 527567435 /nfs/dbraw/zinc/56/74/35/527567435.db2.gz HDLXGJPWWXCULE-JOCHJYFZSA-N 1 0 425.573 4.061 50 0 IIAARO Cc1ccccc1N1CC[NH+]([C@H]2CCCN(C(=O)c3cccc(Br)c3)C2)CC1 ZINC000034676426 555794413 /nfs/dbraw/zinc/79/44/13/555794413.db2.gz OBURLRVQIODQMX-NRFANRHFSA-N 1 0 442.401 4.184 50 0 IIAARO Cc1cccc(S(=O)(=O)N(c2ccc3c(c2)OCO3)C2CC[NH+](CC(C)C)CC2)c1 ZINC000034683861 555819402 /nfs/dbraw/zinc/81/94/02/555819402.db2.gz YCUXWZDOKLYHTG-UHFFFAOYSA-N 1 0 430.570 4.039 50 0 IIAARO C[NH+](C)CCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1ccccc1 ZINC000002890449 555859566 /nfs/dbraw/zinc/85/95/66/555859566.db2.gz IFDQTFHJXVXPEW-LJQANCHMSA-N 1 0 441.325 4.052 50 0 IIAARO CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)C(=O)NC(C)(C)C ZINC000034829555 555911655 /nfs/dbraw/zinc/91/16/55/555911655.db2.gz KCTZCJXIRQEKMO-UHFFFAOYSA-N 1 0 440.636 4.043 50 0 IIAARO CC[NH+]1CCN(c2nc(-c3ccccc3)ncc2C(=O)N[C@@H]2CCCc3ccccc32)CC1 ZINC000034922068 555932332 /nfs/dbraw/zinc/93/23/32/555932332.db2.gz FJQKEKQNCWTLBZ-XMMPIXPASA-N 1 0 441.579 4.093 50 0 IIAARO COc1ccc2nc(N3CCC(C(=O)NCCC[N@H+](C)C4CCCCC4)CC3)sc2c1 ZINC000004757446 556009715 /nfs/dbraw/zinc/00/97/15/556009715.db2.gz YJFGMFGTIQXHEA-UHFFFAOYSA-N 1 0 444.645 4.292 50 0 IIAARO CCc1ccc2nc(N3CCC(C(=O)NCCC[N@@H+]4CCC[C@H](C)C4)CC3)sc2c1 ZINC000004757411 556009854 /nfs/dbraw/zinc/00/98/54/556009854.db2.gz CZLSUZSWHWEXDJ-SFHVURJKSA-N 1 0 428.646 4.313 50 0 IIAARO CC(=O)Nc1nc2ccc(C(=O)NCCC3CC[NH+](Cc4ccccc4)CC3)cc2s1 ZINC000013726967 556293576 /nfs/dbraw/zinc/29/35/76/556293576.db2.gz BSMCTSFPKDTMSK-UHFFFAOYSA-N 1 0 436.581 4.287 50 0 IIAARO C[C@@H]1CN(C(=O)c2nc3sccn3c2C[N@@H+]2C[C@]3(C)C[C@H]2CC(C)(C)C3)C[C@H](C)O1 ZINC000011817993 556360434 /nfs/dbraw/zinc/36/04/34/556360434.db2.gz IFIOJAIGUMFCMJ-BMCPXHGSSA-N 1 0 430.618 4.046 50 0 IIAARO COc1cccc(C[N@@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 ZINC000011843103 556366307 /nfs/dbraw/zinc/36/63/07/556366307.db2.gz VZGCQNMMVPAGLU-IBGZPJMESA-N 1 0 426.557 4.021 50 0 IIAARO COc1cc(OC)c(OC)cc1CN(C)C[C@@H]1CCC[N@H+](CCc2ccccc2F)C1 ZINC000011843239 556366382 /nfs/dbraw/zinc/36/63/82/556366382.db2.gz OKCRNVPJYIMWSF-IBGZPJMESA-N 1 0 430.564 4.238 50 0 IIAARO COc1cccc(C[N@@H+]2CCC[C@@]3(CCN(C(=O)c4csc(C(C)C)n4)C3)C2)c1OC ZINC000011954054 556380672 /nfs/dbraw/zinc/38/06/72/556380672.db2.gz NIBBKQKNCNGHQP-XMMPIXPASA-N 1 0 443.613 4.412 50 0 IIAARO COc1ccc(C(=O)NC2CC2)c(OC2CC[NH+](Cc3ccc(SC)cc3)CC2)c1 ZINC000011955512 556380724 /nfs/dbraw/zinc/38/07/24/556380724.db2.gz QAPUQSQUGUASHL-UHFFFAOYSA-N 1 0 426.582 4.353 50 0 IIAARO CC(=O)Nc1cccc(C(=O)N(C)C[C@@H]2CCC[N@H+](CCc3ccc(Cl)cc3)C2)c1 ZINC000012056844 556394440 /nfs/dbraw/zinc/39/44/40/556394440.db2.gz WSEHLDBPOUTHGM-FQEVSTJZSA-N 1 0 427.976 4.325 50 0 IIAARO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)NCCc2ccc(O)cc2)c1 ZINC000012076031 556397458 /nfs/dbraw/zinc/39/74/58/556397458.db2.gz HJECXHSKKWPUIM-UHFFFAOYSA-N 1 0 438.568 4.159 50 0 IIAARO CN(Cc1nc2ccccc2o1)Cc1cccc(OC[C@@H](O)C[N@H+](C)C2CCCCC2)c1 ZINC000012075748 556397463 /nfs/dbraw/zinc/39/74/63/556397463.db2.gz CZPJYBSAINTFTI-QFIPXVFZSA-N 1 0 437.584 4.464 50 0 IIAARO CC[NH+](CC)CCN(C(=O)c1ccc(C(=O)OC)cc1)c1nc2c(cccc2C)s1 ZINC000004359465 556409325 /nfs/dbraw/zinc/40/93/25/556409325.db2.gz VHERTXGXMSSUFP-UHFFFAOYSA-N 1 0 425.554 4.380 50 0 IIAARO CCCC[NH+](CCCC)C[C@@H](O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 ZINC000004365942 556411774 /nfs/dbraw/zinc/41/17/74/556411774.db2.gz SMLSXVDIWLRDJW-HSZRJFAPSA-N 1 0 432.630 4.453 50 0 IIAARO CC[C@@H](C)C[NH+]1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 ZINC000014531914 556420614 /nfs/dbraw/zinc/42/06/14/556420614.db2.gz OYSYADZZUTUVLG-JOCHJYFZSA-N 1 0 448.611 4.359 50 0 IIAARO CC(C)Cn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH2+]CCc1cccc(Cl)c1)C2 ZINC000014535243 556422768 /nfs/dbraw/zinc/42/27/68/556422768.db2.gz ZFTMGNPPCTUWGF-FQEVSTJZSA-N 1 0 429.008 4.118 50 0 IIAARO CCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc21 ZINC000022936120 556438023 /nfs/dbraw/zinc/43/80/23/556438023.db2.gz LSDBKTCHOLNZRA-UHFFFAOYSA-N 1 0 433.600 4.353 50 0 IIAARO Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCc3ccccc3)C[N@H+](Cc3ccccc3)C2)cn1 ZINC000014743960 556440017 /nfs/dbraw/zinc/44/00/17/556440017.db2.gz SMRYTRVGSMCRQV-IZZNHLLZSA-N 1 0 443.591 4.266 50 0 IIAARO C[C@@H]1CCC[N@H+](Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N2CCCC2)C1 ZINC000014969726 556466807 /nfs/dbraw/zinc/46/68/07/556466807.db2.gz HIHWBVSTWFUZIB-LJQANCHMSA-N 1 0 436.552 4.315 50 0 IIAARO O=C(c1coc2c1C(=O)CCC2)N(C[C@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000014976287 556468770 /nfs/dbraw/zinc/46/87/70/556468770.db2.gz CGKVWVNDOXPIDK-HXUWFJFHSA-N 1 0 428.573 4.074 50 0 IIAARO C[C@@H](NC(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1)c1ccncn1 ZINC000014978976 556469967 /nfs/dbraw/zinc/46/99/67/556469967.db2.gz LCZODDUEERLERA-HXUWFJFHSA-N 1 0 430.552 4.054 50 0 IIAARO Cc1ccc(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)cc1 ZINC000015002134 556480079 /nfs/dbraw/zinc/48/00/79/556480079.db2.gz DYWVUHGGCAIKRU-UHFFFAOYSA-N 1 0 431.561 4.175 50 0 IIAARO CCC(CC)C[NH+]1CCN(c2cccc3c2C(=O)N(CCc2cccc(F)c2)C3=O)CC1 ZINC000015005752 556481530 /nfs/dbraw/zinc/48/15/30/556481530.db2.gz LWUWWPRVPANDTM-UHFFFAOYSA-N 1 0 437.559 4.223 50 0 IIAARO CC(C)(C)[C@H](C[N@@H+]1CCc2ccccc2C1)NC(=O)Nc1ccc(C(=O)NC2CC2)cc1 ZINC000072289416 556485224 /nfs/dbraw/zinc/48/52/24/556485224.db2.gz USNZDECHRMSVRC-QHCPKHFHSA-N 1 0 434.584 4.173 50 0 IIAARO COC(=O)c1ccccc1C(=O)N(C)C[C@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1 ZINC000015068129 556493913 /nfs/dbraw/zinc/49/39/13/556493913.db2.gz KIVLDCJOCHPCRW-LJQANCHMSA-N 1 0 428.960 4.153 50 0 IIAARO CC(=O)c1cc(CC(=O)N(C[C@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)cs1 ZINC000015073735 556497767 /nfs/dbraw/zinc/49/77/67/556497767.db2.gz IHHAQDLPSUKDDK-JOCHJYFZSA-N 1 0 432.630 4.155 50 0 IIAARO Cc1ccc(C(=O)CCC(=O)CCC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)s1 ZINC000030673324 556501779 /nfs/dbraw/zinc/50/17/79/556501779.db2.gz DBZBZMQYSRRTSI-UHFFFAOYSA-N 1 0 426.582 4.281 50 0 IIAARO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@@H]1c1ccccc1)c1ccccc1 ZINC000030834303 556507147 /nfs/dbraw/zinc/50/71/47/556507147.db2.gz NLVWPVWDPAJGIL-MAEDJNRBSA-O 1 0 439.322 4.010 50 0 IIAARO Cc1ccc(-c2cc(C(=O)N3CCC[C@H]([NH+]4CCN(c5ccccc5C)CC4)C3)[nH]n2)s1 ZINC000032523840 556540548 /nfs/dbraw/zinc/54/05/48/556540548.db2.gz HWLPPWOUELTCOS-FQEVSTJZSA-N 1 0 449.624 4.182 50 0 IIAARO Cc1ccc(NC(=O)N2CCN(c3cc(N4CCCCC4)[nH+]c(C)n3)CC2)c(Cl)c1 ZINC000033326826 556561583 /nfs/dbraw/zinc/56/15/83/556561583.db2.gz FGGKNJSHFXTHTH-UHFFFAOYSA-N 1 0 428.968 4.091 50 0 IIAARO COc1cc2c(cc1OC)[C@@H](C)N(CC[N@@H+]1CCc3cc(OC)c(OC)cc3[C@H]1C)CC2 ZINC000239377978 556583520 /nfs/dbraw/zinc/58/35/20/556583520.db2.gz OIOVENDQAWCFQH-QZTJIDSGSA-N 1 0 440.584 4.259 50 0 biogenic IIAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1 ZINC000032976370 556600635 /nfs/dbraw/zinc/60/06/35/556600635.db2.gz JTHDCVOXHLZFHI-UHFFFAOYSA-N 1 0 449.576 4.499 50 0 IIAARO CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CSc2nc(N)cc(N)[nH+]2)cc1 ZINC000011769887 556654116 /nfs/dbraw/zinc/65/41/16/556654116.db2.gz PUHDKEMIEALSJN-UHFFFAOYSA-N 1 0 445.932 4.216 50 0 IIAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)C2(n3cccc3)CCCCC2)CC1 ZINC000033019378 556676131 /nfs/dbraw/zinc/67/61/31/556676131.db2.gz HMGNMLBJQTYLSF-UHFFFAOYSA-N 1 0 443.035 4.438 50 0 IIAARO CC(C)(C[NH2+]Cc1ccc(-c2ccccc2Br)s1)N1CCS(=O)CC1 ZINC000078990005 556736631 /nfs/dbraw/zinc/73/66/31/556736631.db2.gz YBBHZPUSCVGTTP-UHFFFAOYSA-N 1 0 441.460 4.110 50 0 IIAARO O=C(c1nc2ccc(Cl)cn2c1C[NH2+]CCc1ccccn1)N1CCCCCCC1 ZINC000019334495 556737790 /nfs/dbraw/zinc/73/77/90/556737790.db2.gz OVLVPJUXWZMKST-UHFFFAOYSA-N 1 0 425.964 4.121 50 0 IIAARO COCCC[NH2+]C[C@@H]1[C@H](Oc2ccc(Cl)cc2Cl)C(=O)N1c1cccc(C)c1C ZINC000009835540 556744179 /nfs/dbraw/zinc/74/41/79/556744179.db2.gz NCHCVLAOGHGJJX-CTNGQTDRSA-N 1 0 437.367 4.399 50 0 IIAARO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccccc2CNC(=O)CCCc2nc(C(C)(C)C)no2)C1 ZINC000058010061 556753232 /nfs/dbraw/zinc/75/32/32/556753232.db2.gz CNQJEXVNNPGNLZ-RTBURBONSA-N 1 0 426.605 4.484 50 0 IIAARO CN(c1ccc(NC(=O)N2CCC(C[NH+]3CCOCC3)CC2)cc1F)C1CCCCC1 ZINC000058112578 556759011 /nfs/dbraw/zinc/75/90/11/556759011.db2.gz JKIQQSQLQJVEQF-UHFFFAOYSA-N 1 0 432.584 4.171 50 0 IIAARO Cc1cc(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)nc(N2CCCCC2)[nH+]1 ZINC000065365641 556836261 /nfs/dbraw/zinc/83/62/61/556836261.db2.gz PNDIJUGOCAUZMN-UHFFFAOYSA-N 1 0 430.556 4.283 50 0 IIAARO CN(Cc1nc(-c2cccs2)no1)C(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000067622668 556845033 /nfs/dbraw/zinc/84/50/33/556845033.db2.gz YQQAYQCJOKOFCM-UHFFFAOYSA-N 1 0 430.961 4.322 50 0 IIAARO CCC[NH+]1CCN(C(=O)c2cc(-c3ccc(NC(C)=O)cc3)nc3ccc(C)cc32)CC1 ZINC000033106362 556858950 /nfs/dbraw/zinc/85/89/50/556858950.db2.gz PBXXNRHZDCJNOK-UHFFFAOYSA-N 1 0 430.552 4.336 50 0 IIAARO O[C@H](Cn1ccc2ccccc21)C[NH+]1CCN(c2nc3ccc(Cl)cc3s2)CC1 ZINC000019834446 556927572 /nfs/dbraw/zinc/92/75/72/556927572.db2.gz IJJUCMDOZTXFBB-SFHVURJKSA-N 1 0 426.973 4.088 50 0 IIAARO COCC[NH+]1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1 ZINC000019837715 556928329 /nfs/dbraw/zinc/92/83/29/556928329.db2.gz FBFVJFCZKCCPFD-UHFFFAOYSA-N 1 0 430.552 4.109 50 0 IIAARO COc1cccc(C[NH2+]CCN2CCOCC2)c1OCc1ccc(Cl)cc1Cl ZINC000019872244 556935348 /nfs/dbraw/zinc/93/53/48/556935348.db2.gz HQMDSFZGBUKMTE-UHFFFAOYSA-N 1 0 425.356 4.003 50 0 IIAARO COc1cc(C[NH2+]CCN2CCOCC2)ccc1OCc1ccc(Cl)cc1Cl ZINC000019922778 556943917 /nfs/dbraw/zinc/94/39/17/556943917.db2.gz NOEWXKXWASRWJB-UHFFFAOYSA-N 1 0 425.356 4.003 50 0 IIAARO CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NCC[N@@H+]2CCCC[C@H]2CC)c1C ZINC000020356104 557010322 /nfs/dbraw/zinc/01/03/22/557010322.db2.gz GBPHNLAERCYAQR-JOCHJYFZSA-N 1 0 439.600 4.329 50 0 IIAARO CCN([C@H]1CC[N@@H+]([C@@H](C)c2ccccc2)C1)S(=O)(=O)c1ccc(OC)c2ncccc12 ZINC000048235259 557017239 /nfs/dbraw/zinc/01/72/39/557017239.db2.gz OVIMEPFOKPMGPG-ICSRJNTNSA-N 1 0 439.581 4.090 50 0 IIAARO CCOC(=O)c1[nH]c(C)c(CCC(=O)NCC2CC[NH+](Cc3ccc(C)cc3)CC2)c1C ZINC000046046074 557025709 /nfs/dbraw/zinc/02/57/09/557025709.db2.gz JIQGYCJEHNOEGT-UHFFFAOYSA-N 1 0 439.600 4.078 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)Cc1ccc(OCc2c(C)noc2C)cc1)Cc1ccccc1 ZINC000023197027 557046973 /nfs/dbraw/zinc/04/69/73/557046973.db2.gz WXCHVDQSUQEGMR-DEOSSOPVSA-N 1 0 449.595 4.482 50 0 IIAARO O=C(CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N(CCO)Cc1ccccc1 ZINC000023128810 557065946 /nfs/dbraw/zinc/06/59/46/557065946.db2.gz DMHKJYBCGLXXJY-SANMLTNESA-N 1 0 448.538 4.173 50 0 IIAARO CCOc1ccccc1N1CC[NH+](C[C@H](O)COC(c2ccccc2)c2ccccc2)CC1 ZINC000023230376 557119387 /nfs/dbraw/zinc/11/93/87/557119387.db2.gz SGFQGJPJFRMTEQ-VWLOTQADSA-N 1 0 446.591 4.374 50 0 IIAARO Cc1cc2nc(C)c(CCC(=O)N3CC[NH+](Cc4cccc5ccccc54)CC3)c(C)n2n1 ZINC000023956291 557127662 /nfs/dbraw/zinc/12/76/62/557127662.db2.gz GZGLZOWPCQATRJ-UHFFFAOYSA-N 1 0 441.579 4.085 50 0 IIAARO Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)cc2)cc1C ZINC000011422695 557145906 /nfs/dbraw/zinc/14/59/06/557145906.db2.gz PUWDVRTXLVCXEQ-UHFFFAOYSA-N 1 0 443.613 4.143 50 0 IIAARO COc1cccc([C@@H](CNC(=O)c2ccc(OCc3ccccc3)c(OC)c2)[NH+](C)C)c1 ZINC000018016962 557214224 /nfs/dbraw/zinc/21/42/24/557214224.db2.gz JXNQTZGEVKBIDV-HSZRJFAPSA-N 1 0 434.536 4.316 50 0 IIAARO CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](C[C@H](C)c1ccccc1)CC2 ZINC000014531800 557339710 /nfs/dbraw/zinc/33/97/10/557339710.db2.gz RQSBQEFMOLRYJJ-NRFANRHFSA-N 1 0 434.584 4.140 50 0 IIAARO C/C(=C\c1ccco1)C[NH+]1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CC(C)C ZINC000014539313 557340524 /nfs/dbraw/zinc/34/05/24/557340524.db2.gz QMYKYQLWJUHTOQ-HMMYKYKNSA-N 1 0 436.556 4.033 50 0 IIAARO COc1ccc([C@@H](c2c(O)cc(C)n(Cc3ccccn3)c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000024023047 557391661 /nfs/dbraw/zinc/39/16/61/557391661.db2.gz MEMRLHPCFNFNGS-VWLOTQADSA-N 1 0 433.552 4.136 50 0 IIAARO CCOC(=O)[C@@H](C)N(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](C)CC ZINC000103065829 557417663 /nfs/dbraw/zinc/41/76/63/557417663.db2.gz MEDXIJAZHCJOLO-TZIWHRDSSA-N 1 0 428.573 4.211 50 0 IIAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@H]1N2C(=S)NC(=O)c1ccc(Br)cc1 ZINC000104093406 557450012 /nfs/dbraw/zinc/45/00/12/557450012.db2.gz PIZSXFVKTPLNGH-IEBWSBKVSA-N 1 0 444.398 4.080 50 0 IIAARO C[C@@H]1CN([C@H](CNC(=O)c2cccnc2Nc2cccc(F)c2)c2cccs2)CCO1 ZINC000107585725 557536466 /nfs/dbraw/zinc/53/64/66/557536466.db2.gz SVWXENNGFULWIS-OXQOHEQNSA-N 1 0 440.544 4.218 50 0 IIAARO C[N@H+](CCCNC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)Cc1ccccc1 ZINC000045861791 557545865 /nfs/dbraw/zinc/54/58/65/557545865.db2.gz SEIALAUEUGMJGT-VWLOTQADSA-N 1 0 429.564 4.186 50 0 IIAARO C[NH+](C)CCCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(cccc2F)s1 ZINC000008683841 562962079 /nfs/dbraw/zinc/96/20/79/562962079.db2.gz JGQMZEQECCOSET-UHFFFAOYSA-N 1 0 425.485 4.140 50 0 IIAARO O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000064585880 563156469 /nfs/dbraw/zinc/15/64/69/563156469.db2.gz KXGNETQDDYBLBM-HJWRWDBZSA-N 1 0 441.560 4.358 50 0 IIAARO Cc1cccc(-n2cc(CN3CCN(C4CC[NH+](C)CC4)CC3)c(-c3cccc(F)c3)n2)c1 ZINC000023374279 568613758 /nfs/dbraw/zinc/61/37/58/568613758.db2.gz FNTOPBRRVPWDRF-UHFFFAOYSA-N 1 0 447.602 4.199 50 0 IIAARO Cc1ccc(C2=NO[C@@H](C[N@H+](Cc3cccc(Cl)c3)C[C@@H](O)COC(C)C)C2)cc1 ZINC000104985085 568623609 /nfs/dbraw/zinc/62/36/09/568623609.db2.gz QVHFCVVXVMGGMB-DHIUTWEWSA-N 1 0 430.976 4.430 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)/C=C/c3cc4c(c(Cl)c3)OCO4)c(C)c2)CC1 ZINC000025187412 568648329 /nfs/dbraw/zinc/64/83/29/568648329.db2.gz CDHALRGFVDOTIG-QPJJXVBHSA-N 1 0 427.932 4.171 50 0 IIAARO CCN(CC)P(=NC(=S)NCC[NH+](CC)CC)(c1ccccc1)N(CC)CC ZINC000005824754 568737587 /nfs/dbraw/zinc/73/75/87/568737587.db2.gz VYMWXJDUCSBLGL-UHFFFAOYSA-N 1 0 425.627 4.243 50 0 IIAARO CCN(CC(=O)NCCc1ccc(OC(F)F)cc1)[C@H]1CC[N@@H+]([C@H](C)c2ccccc2)C1 ZINC000063510787 568740415 /nfs/dbraw/zinc/74/04/15/568740415.db2.gz GRNQZDWHNFCKSF-KNQAVFIVSA-N 1 0 445.554 4.104 50 0 IIAARO CSc1ccccc1C[NH+]1CCC(CNS(=O)(=O)c2ccccc2Cl)CC1 ZINC000043959548 568744434 /nfs/dbraw/zinc/74/44/34/568744434.db2.gz ZVCMEBNGVIIFRJ-UHFFFAOYSA-N 1 0 425.019 4.252 50 0 IIAARO Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2NCCC[NH+](C)C)cc1 ZINC000003274991 568744798 /nfs/dbraw/zinc/74/47/98/568744798.db2.gz MERLTOQFSCISTG-UHFFFAOYSA-N 1 0 433.961 4.500 50 0 IIAARO Cc1nn(C)c(C)c1[C@@H](C)[N@H+](C)Cc1cc2ccc(F)cc2n(Cc2ccncc2)c1=O ZINC000299778588 568756997 /nfs/dbraw/zinc/75/69/97/568756997.db2.gz QNBFCKGEDVOHHG-QGZVFWFLSA-N 1 0 433.531 4.127 50 0 IIAARO CCCCc1ccc([C@@H]([NH2+]CC(=O)Nc2cc(S(C)(=O)=O)ccc2F)C(C)C)cc1 ZINC000084746840 568800817 /nfs/dbraw/zinc/80/08/17/568800817.db2.gz ZRLYVRUNVMHLNX-QHCPKHFHSA-N 1 0 434.577 4.497 50 0 IIAARO Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCC([NH+]2CCCCC2)CC1 ZINC000015681662 568806662 /nfs/dbraw/zinc/80/66/62/568806662.db2.gz GNZQWGVBRHQWGY-UHFFFAOYSA-N 1 0 435.547 4.201 50 0 IIAARO CCC(=O)N1c2ccccc2C[C@@H]1C(=O)NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000015773681 568823119 /nfs/dbraw/zinc/82/31/19/568823119.db2.gz LFPZLMUOQLKHJJ-HSZRJFAPSA-N 1 0 439.987 4.036 50 0 IIAARO CCOC(=O)c1c(NC(=O)c2cccc(OC)c2OC)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000016047580 568869060 /nfs/dbraw/zinc/86/90/60/568869060.db2.gz VJJUFLVAEAQNDU-UHFFFAOYSA-N 1 0 446.569 4.354 50 0 IIAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)C1CCN(C(=O)Nc2ccccc2)CC1 ZINC000006510444 568928047 /nfs/dbraw/zinc/92/80/47/568928047.db2.gz NLIJZPNXULNRDT-UHFFFAOYSA-N 1 0 426.605 4.236 50 0 IIAARO COCCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000064666595 568942677 /nfs/dbraw/zinc/94/26/77/568942677.db2.gz JRQRPEGINUHKTP-UHFFFAOYSA-N 1 0 439.987 4.318 50 0 IIAARO C[C@H](CCNC(=O)c1nc(-c2ccc(N3CCCCC3)cc2)no1)[NH+]1CCCCCC1 ZINC000064746376 568949645 /nfs/dbraw/zinc/94/96/45/568949645.db2.gz CGFPDMZTLFTBJI-LJQANCHMSA-N 1 0 425.577 4.111 50 0 IIAARO CCc1cc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)nc2cc(-c3ccsc3)nn21 ZINC000064760379 568952226 /nfs/dbraw/zinc/95/22/26/568952226.db2.gz SXZSJJKMDUWVQJ-UHFFFAOYSA-N 1 0 445.592 4.415 50 0 IIAARO CCNC(=O)N[C@H](CC)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(C)cc1 ZINC000006695783 568952413 /nfs/dbraw/zinc/95/24/13/568952413.db2.gz VKESGOSEXZWSNU-ZJSXRUAMSA-N 1 0 425.573 4.209 50 0 IIAARO COc1ccc(C[N@@H+](Cc2ccc(F)cc2)C[C@@H](O)COc2ccc(OC)cc2)cc1 ZINC000036102378 568952638 /nfs/dbraw/zinc/95/26/38/568952638.db2.gz GHKGVZMACIBCFG-JOCHJYFZSA-N 1 0 425.500 4.285 50 0 IIAARO Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)nc(N2CCCCC2)[nH+]1 ZINC000064799782 568961295 /nfs/dbraw/zinc/96/12/95/568961295.db2.gz KEIMTVWMDSUFCT-UHFFFAOYSA-N 1 0 434.371 4.045 50 0 IIAARO COc1cccc(C[N@H+](C[C@H](O)COC(C)C)C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)c1 ZINC000036146333 568962563 /nfs/dbraw/zinc/96/25/63/568962563.db2.gz OJLKOOAHACFCBL-GMAHTHKFSA-N 1 0 446.975 4.130 50 0 IIAARO Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@H+](CCC(C)C)C[C@@H](C)O)cc1 ZINC000036309168 568995962 /nfs/dbraw/zinc/99/59/62/568995962.db2.gz UFQXTZFKTJRBJN-OFNKIYASSA-N 1 0 444.641 4.290 50 0 IIAARO Cc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@H](C)O)CC2)c1Cc1ccc(Cl)cc1 ZINC000036340279 569078639 /nfs/dbraw/zinc/07/86/39/569078639.db2.gz MQYYNTZXTBRQIQ-SFHVURJKSA-N 1 0 436.987 4.199 50 0 IIAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccccc3Cl)C[C@H]2c2cc(C)ccc2C)CC1 ZINC000036344542 569080238 /nfs/dbraw/zinc/08/02/38/569080238.db2.gz VKCAWUUEAQDDBX-DEOSSOPVSA-N 1 0 439.003 4.272 50 0 IIAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@H]2c2cc(C)ccc2C)CC1 ZINC000036344640 569080250 /nfs/dbraw/zinc/08/02/50/569080250.db2.gz REQYEGTZUHDCOV-SANMLTNESA-N 1 0 432.612 4.235 50 0 IIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F)C[C@@H](O)COC ZINC000036346612 569081315 /nfs/dbraw/zinc/08/13/15/569081315.db2.gz VNXVZEIYYQESOH-HXUWFJFHSA-N 1 0 445.510 4.471 50 0 IIAARO COC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346646 569081433 /nfs/dbraw/zinc/08/14/33/569081433.db2.gz CFNGMVSIQILMIM-OAQYLSRUSA-N 1 0 445.510 4.469 50 0 IIAARO O=C(NCCC[NH+]1CCCCC1)c1ccc(-c2ccc(NCc3ccccc3)nn2)cc1 ZINC000064989276 569083013 /nfs/dbraw/zinc/08/30/13/569083013.db2.gz IYXMNPVXWRGVBG-UHFFFAOYSA-N 1 0 429.568 4.362 50 0 IIAARO CN1C(=O)c2ccccc2[C@@H](C(=O)NCC[N@H+](C)C2CCCCC2)[C@H]1c1cccs1 ZINC000006875496 569095086 /nfs/dbraw/zinc/09/50/86/569095086.db2.gz GCIJTONOPNGJLN-FGZHOGPDSA-N 1 0 425.598 4.039 50 0 IIAARO COc1ccc([C@@H]2CC(c3cc(Cl)ccc3O)=NC3(CC[NH+](C)CC3)N2)cc1OC ZINC000065298574 569132125 /nfs/dbraw/zinc/13/21/25/569132125.db2.gz RETABJDKAPIOHC-SFHVURJKSA-N 1 0 429.948 4.008 50 0 biogenic IIAARO C[C@H](C(=O)NC[C@H](c1ccccc1)[NH+]1CCC(C)CC1)C1CN(C(=O)OC(C)(C)C)C1 ZINC000170600662 569142941 /nfs/dbraw/zinc/14/29/41/569142941.db2.gz NWQBDNPULUSROZ-SIKLNZKXSA-N 1 0 429.605 4.079 50 0 IIAARO O=C(NC[C@@H]1CCC[N@H+](Cc2ccc(OC[C@@H]3CCCO3)cc2)C1)Nc1cccc(F)c1 ZINC000089779333 569162776 /nfs/dbraw/zinc/16/27/76/569162776.db2.gz BYCCIOMJJFAVHW-RDPSFJRHSA-N 1 0 441.547 4.417 50 0 IIAARO CC1CC[NH+]([C@H](CNC(=O)[C@H]2CCCN2C(=O)C2CCCCC2)c2cccs2)CC1 ZINC000089929954 569167990 /nfs/dbraw/zinc/16/79/90/569167990.db2.gz ZUKLWBIQPNHTTL-NHCUHLMSSA-N 1 0 431.646 4.209 50 0 IIAARO COc1ccc(OC)c(-c2nc(C(=O)NCCC[NH+](C)C)cc3c4ccccc4[nH]c32)c1 ZINC000002130125 569184466 /nfs/dbraw/zinc/18/44/66/569184466.db2.gz QPCOCELONKQNMU-UHFFFAOYSA-N 1 0 432.524 4.082 50 0 biogenic IIAARO Cc1cccc(-n2nc3nc(NCC[NH+]4CCCCC4)nc(-c4ccsc4)c3c2N)c1 ZINC000037376839 569185596 /nfs/dbraw/zinc/18/55/96/569185596.db2.gz JQTCPQLJIUEYKX-UHFFFAOYSA-N 1 0 433.585 4.332 50 0 IIAARO Cc1ccc(C(=O)N(Cc2ccccc2)c2cccc(CC(=O)NCC[NH+](C)C)c2)cc1 ZINC000037600846 569202267 /nfs/dbraw/zinc/20/22/67/569202267.db2.gz MVYLSBGSIIAPIC-UHFFFAOYSA-N 1 0 429.564 4.062 50 0 IIAARO CC(C)c1noc([C@@]23CCC[C@@H]2C[N@H+](Cc2c(Cl)cccc2N2CCOCC2)C3)n1 ZINC000253424465 569267085 /nfs/dbraw/zinc/26/70/85/569267085.db2.gz GNCQLAOMLJXSPD-UZUQRXQVSA-N 1 0 430.980 4.237 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)COc1ccc2c(C)cc(=O)oc2c1)c1ccccc1Cl ZINC000013039087 569307838 /nfs/dbraw/zinc/30/78/38/569307838.db2.gz FVKUHIMLUWWISB-NRFANRHFSA-N 1 0 442.943 4.333 50 0 IIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)c1nnc(-c2cccc(Cl)c2)o1 ZINC000019691345 569326432 /nfs/dbraw/zinc/32/64/32/569326432.db2.gz GIXNJLXHWFSFNP-UHFFFAOYSA-N 1 0 438.959 4.465 50 0 IIAARO CCOC(=O)c1ccc(NC(=O)c2cc3cc4c5c(c3oc2=[NH2+])CCCN5CCC4)cc1 ZINC000020237351 569357490 /nfs/dbraw/zinc/35/74/90/569357490.db2.gz YDBLDQYZQAKPKE-UHFFFAOYSA-N 1 0 431.492 4.040 50 0 IIAARO CCN(C(=O)Nc1ccccc1N1C[C@@H](C)O[C@@H](C)C1)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000095942634 569375556 /nfs/dbraw/zinc/37/55/56/569375556.db2.gz ALGDMLUEZYZRDO-XJUOHMSHSA-N 1 0 436.600 4.429 50 0 IIAARO CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000002890311 569424445 /nfs/dbraw/zinc/42/44/45/569424445.db2.gz NQEGKRZVOBTSBV-OAQYLSRUSA-N 1 0 440.927 4.342 50 0 IIAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cccs2)C1 ZINC000230073834 569433317 /nfs/dbraw/zinc/43/33/17/569433317.db2.gz MMXTVPSXLXVUFL-WKZKVMAPSA-N 1 0 439.625 4.143 50 0 IIAARO CC[NH+](CC)CCCNC(=O)c1cnn2c1nc(C)c(Cc1c(C)cc(C)cc1C)c2C ZINC000003035540 569437955 /nfs/dbraw/zinc/43/79/55/569437955.db2.gz JDNDEPBDFBUCSM-UHFFFAOYSA-N 1 0 435.616 4.324 50 0 IIAARO Cc1ccc(CN(CC[NH+](C)C)C(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)o1 ZINC000058062580 569446447 /nfs/dbraw/zinc/44/64/47/569446447.db2.gz SOMFGKZCQIRGPX-UHFFFAOYSA-N 1 0 431.540 4.049 50 0 IIAARO COc1cc2c(cc1Br)n(-c1ccccc1)c(C)c2C(=O)OCC[NH+](C)C ZINC000008846679 569479141 /nfs/dbraw/zinc/47/91/41/569479141.db2.gz XDXHWMYEZABKKV-UHFFFAOYSA-N 1 0 431.330 4.428 50 0 IIAARO CC[NH+](CC)CCCn1cnc2c(c1=N)[C@H](c1ccccc1OC)c1ccc(O)cc1O2 ZINC000009065319 569499654 /nfs/dbraw/zinc/49/96/54/569499654.db2.gz PZVMMUJSXFCQNP-JOCHJYFZSA-N 1 0 434.540 4.095 50 0 IIAARO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000009157123 569508421 /nfs/dbraw/zinc/50/84/21/569508421.db2.gz ILLLQIFYUREACB-UHFFFAOYSA-N 1 0 440.547 4.439 50 0 IIAARO COc1ccc([C@@H](CNC(=O)CSc2ncnc3sccc32)[NH+]2CCCCC2)cc1 ZINC000009217210 569512257 /nfs/dbraw/zinc/51/22/57/569512257.db2.gz OFYRMWXVHLNDSB-LJQANCHMSA-N 1 0 442.610 4.135 50 0 IIAARO NC(=O)c1cccc(C[NH+]2CCC([C@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)c1 ZINC000069926094 569523948 /nfs/dbraw/zinc/52/39/48/569523948.db2.gz JEXMDLSOOLMSBS-XMMPIXPASA-N 1 0 434.584 4.474 50 0 IIAARO NC(=O)c1cccc(C[NH+]2CCC([C@@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)c1 ZINC000069926097 569523964 /nfs/dbraw/zinc/52/39/64/569523964.db2.gz JEXMDLSOOLMSBS-DEOSSOPVSA-N 1 0 434.584 4.474 50 0 IIAARO O=C(NCc1ccccc1C[NH+]1CCCC1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000009386067 569528449 /nfs/dbraw/zinc/52/84/49/569528449.db2.gz HEKWANRWQBYLFU-QFIPXVFZSA-N 1 0 439.987 4.104 50 0 IIAARO COc1ccc(-n2cc(C(=O)NCCC[N@H+]3[C@H](C)CCC[C@@H]3C)c3ccccc3c2=O)cc1 ZINC000009433775 569534638 /nfs/dbraw/zinc/53/46/38/569534638.db2.gz BRGMGFYTKQVUMD-BGYRXZFFSA-N 1 0 447.579 4.382 50 0 IIAARO COc1ccc2c(C)c(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(=O)oc2c1C ZINC000009510920 569542831 /nfs/dbraw/zinc/54/28/31/569542831.db2.gz NBPQCKAGIFPCAG-UHFFFAOYSA-N 1 0 448.563 4.132 50 0 IIAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000009727858 569564082 /nfs/dbraw/zinc/56/40/82/569564082.db2.gz LIRULGLPWGQGQB-HSZRJFAPSA-N 1 0 444.535 4.463 50 0 IIAARO CC[NH+](CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(cc(F)cc2F)s1 ZINC000010067439 569577640 /nfs/dbraw/zinc/57/76/40/569577640.db2.gz GXTPVKOVGPMLJZ-UHFFFAOYSA-N 1 0 447.507 4.334 50 0 IIAARO CCCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CC[NH+](C)C)c1 ZINC000010233106 569579503 /nfs/dbraw/zinc/57/95/03/569579503.db2.gz VGEFNDKNSWFDRM-QHCPKHFHSA-N 1 0 434.536 4.305 50 0 IIAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)c1cc(OC)ccc1Br ZINC000014651245 569583943 /nfs/dbraw/zinc/58/39/43/569583943.db2.gz PUZMYGYTZUZUHX-UHFFFAOYSA-N 1 0 445.361 4.402 50 0 IIAARO Cc1cccc(N2CCN(C(=O)NC[C@H](c3cccs3)[NH+]3CCC(C)CC3)CC2)c1 ZINC000008394922 132281503 /nfs/dbraw/zinc/28/15/03/132281503.db2.gz IJMZZPDLHNAWTE-JOCHJYFZSA-N 1 0 426.630 4.361 50 0 IIAARO CC1CC[NH+](CC(=O)N2CCCc3c4cc(OCc5ccccc5)ccc4oc(=O)c32)CC1 ZINC000008680292 132290164 /nfs/dbraw/zinc/29/01/64/132290164.db2.gz LZLPBGGEPLMZGZ-UHFFFAOYSA-N 1 0 446.547 4.383 50 0 IIAARO O=C(C[N@@H+]1CCC[C@@H]1c1ccccc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000010311066 132335470 /nfs/dbraw/zinc/33/54/70/132335470.db2.gz MTDZLNJZSPUQQS-HXUWFJFHSA-N 1 0 433.474 4.318 50 0 IIAARO COc1cc(C[NH2+]C2CCN(c3nc(C)c4cc5c(cc4n3)CCC5)CC2)cc(OC)c1 ZINC000011784415 132339542 /nfs/dbraw/zinc/33/95/42/132339542.db2.gz DZTIBQHGIYKTNF-UHFFFAOYSA-N 1 0 432.568 4.203 50 0 IIAARO C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CC[NH+](C4CCCCCC4)CC3)c2C1=O ZINC000011787375 132339873 /nfs/dbraw/zinc/33/98/73/132339873.db2.gz ILGYTTZKVPPRNY-KRWDZBQOSA-N 1 0 438.597 4.345 50 0 IIAARO Clc1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc3nccnc32)cc1 ZINC000013010690 132342405 /nfs/dbraw/zinc/34/24/05/132342405.db2.gz DSWJOYRBUFVMNF-UHFFFAOYSA-N 1 0 431.931 4.139 50 0 IIAARO CC(C)[N@H+](CCCNC(=O)COCc1cc(-c2cccs2)on1)Cc1ccccc1 ZINC000021528176 519643219 /nfs/dbraw/zinc/64/32/19/519643219.db2.gz DVRGIJRGMOKUQO-UHFFFAOYSA-N 1 0 427.570 4.337 50 0 IIAARO CC(C)NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035908039 519716551 /nfs/dbraw/zinc/71/65/51/519716551.db2.gz UAIBOGHGWSUOOW-RBBKRZOGSA-N 1 0 449.492 4.232 50 0 IIAARO CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)NC[C@H](c1cccs1)[NH+]1CCC(C)CC1 ZINC000012820862 519797321 /nfs/dbraw/zinc/79/73/21/519797321.db2.gz ZOKNLQYDMSFACC-ZJSXRUAMSA-N 1 0 441.641 4.021 50 0 IIAARO CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NC[C@@H](c1cccs1)[NH+]1CCC(C)CC1 ZINC000012820844 519818864 /nfs/dbraw/zinc/81/88/64/519818864.db2.gz ZOKNLQYDMSFACC-URXFXBBRSA-N 1 0 441.641 4.021 50 0 IIAARO CC(C)c1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)cnn1-c1nccc(-c2ccco2)n1 ZINC000012508665 519830638 /nfs/dbraw/zinc/83/06/38/519830638.db2.gz WHGWUUHGNSNLEO-UHFFFAOYSA-N 1 0 448.571 4.136 50 0 IIAARO CC(C)c1c(C(=O)NCc2ccc(C[NH+](C)C)cc2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000036760650 519830751 /nfs/dbraw/zinc/83/07/51/519830751.db2.gz KKJIHZDIVJXGND-UHFFFAOYSA-N 1 0 445.489 4.401 50 0 IIAARO CC(C)c1ccc(NC(=O)C2CCC(CNC(=O)[C@H]3Cc4ccccc4C[NH2+]3)CC2)cc1 ZINC000035855931 519836913 /nfs/dbraw/zinc/83/69/13/519836913.db2.gz LLLHJQXFZNAVMJ-BPOAOHNVSA-N 1 0 433.596 4.386 50 0 IIAARO CCCO[C@@H]1CCCN(C(=O)c2ccc(OC3CC[NH+](Cc4ccccn4)CC3)cc2)C1 ZINC000012303775 520270122 /nfs/dbraw/zinc/27/01/22/520270122.db2.gz QBOZYGCVJDVPMG-RUZDIDTESA-N 1 0 437.584 4.156 50 0 IIAARO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](c3ccccc3)C2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560318 520510905 /nfs/dbraw/zinc/51/09/05/520510905.db2.gz CFYSQFVGGMADQS-XUZZJYLKSA-N 1 0 433.552 4.046 50 0 IIAARO CC[NH+](CC)CCNC(=O)C1CCN(c2nc3ccccc3n2Cc2cccc(C)c2)CC1 ZINC000021159869 520667959 /nfs/dbraw/zinc/66/79/59/520667959.db2.gz HICCXKVLXZEVPN-UHFFFAOYSA-N 1 0 447.627 4.067 50 0 IIAARO CC[NH+](CC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1 ZINC000020508550 520681563 /nfs/dbraw/zinc/68/15/63/520681563.db2.gz WPGHDVMCQYUGKH-XZOQPEGZSA-N 1 0 439.625 4.429 50 0 IIAARO CC[NH+](CC)[C@@H](CNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)CC(C)C ZINC000012632535 520839596 /nfs/dbraw/zinc/83/95/96/520839596.db2.gz CSXPIVVAGXIOAN-OAHLLOKOSA-N 1 0 445.917 4.468 50 0 IIAARO CC[NH+](CC)[C@H](CNC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1)c1ccco1 ZINC000021463544 520862845 /nfs/dbraw/zinc/86/28/45/520862845.db2.gz VEPWEKORIRYGLE-MRXNPFEDSA-N 1 0 433.965 4.010 50 0 IIAARO CC1CC[NH+]([C@@H](CNC(=O)C[C@@H]2Sc3ccccc3NC2=O)c2cccs2)CC1 ZINC000022681259 521033708 /nfs/dbraw/zinc/03/37/08/521033708.db2.gz COUNIRGUQMOSEW-PXNSSMCTSA-N 1 0 429.611 4.140 50 0 IIAARO CCOc1ccccc1C[NH+]1CCC(n2nccc2NC(=O)[C@@H](OC)c2ccccc2)CC1 ZINC000012297626 521484850 /nfs/dbraw/zinc/48/48/50/521484850.db2.gz FMYNOKRZMWGFLE-VWLOTQADSA-N 1 0 448.567 4.445 50 0 IIAARO CC[N@@H+]1[C@@H](c2ccc(Cl)cc2)[C@@H](CNCc2c(OC)cccc2OC)C[C@@]1(C)CO ZINC000012760764 521730259 /nfs/dbraw/zinc/73/02/59/521730259.db2.gz MNNQNCHEJVAVJS-DKLXNKCPSA-N 1 0 432.992 4.281 50 0 IIAARO COc1cc(/C=C/C(=O)Nc2ccc(N3CC[NH+](C)CC3)c(C)c2)ccc1OCC(C)C ZINC000012638251 521931675 /nfs/dbraw/zinc/93/16/75/521931675.db2.gz HJGXJZSHWPVOSG-YRNVUSSQSA-N 1 0 437.584 4.442 50 0 IIAARO C[N@H+](CC(=O)Nc1cc2c(cc1Br)OCCO2)[C@H]1CCCc2ccccc21 ZINC000022062467 522498910 /nfs/dbraw/zinc/49/89/10/522498910.db2.gz FBMFIILDYXNFBY-SFHVURJKSA-N 1 0 431.330 4.168 50 0 IIAARO CCc1nc2sc(C(=O)NC[C@H](c3cccc(OC)c3)[NH+]3CCCC3)c(C)c2c(C)n1 ZINC000012763799 522533834 /nfs/dbraw/zinc/53/38/34/522533834.db2.gz GHHBHPYGRCMBHD-LJQANCHMSA-N 1 0 438.597 4.446 50 0 IIAARO CN(C[C@H]1CCCCO1)C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012586227 523108577 /nfs/dbraw/zinc/10/85/77/523108577.db2.gz IOAYDVDREFLQSZ-AREMUKBSSA-N 1 0 436.596 4.414 50 0 IIAARO CN(C[C@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1)C(=O)COc1ccccc1 ZINC000012093595 523115696 /nfs/dbraw/zinc/11/56/96/523115696.db2.gz WYECCYRQQDGJDD-HXUWFJFHSA-N 1 0 434.502 4.497 50 0 IIAARO COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]CCSc2nccn2C)c(F)c1 ZINC000012447102 523245553 /nfs/dbraw/zinc/24/55/53/523245553.db2.gz ZFAAVFUSHPNQHS-UHFFFAOYSA-N 1 0 437.544 4.302 50 0 IIAARO COc1ccc(-n2cc(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)c3ccccc3c2=O)cc1 ZINC000020508790 523327236 /nfs/dbraw/zinc/32/72/36/523327236.db2.gz DWSAMPRXQMKWTI-WOJBJXKFSA-N 1 0 447.579 4.097 50 0 IIAARO CCn1cc(C[NH+]2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)c2ccccc21 ZINC000035562285 523368864 /nfs/dbraw/zinc/36/88/64/523368864.db2.gz SJMUJGSOQCCTDH-UHFFFAOYSA-N 1 0 430.596 4.222 50 0 IIAARO COCCN(CC1CC[NH+](Cc2ccccc2F)CC1)C(=O)c1cc2ccccc2n1C ZINC000012448720 523688618 /nfs/dbraw/zinc/68/86/18/523688618.db2.gz CWELKWSJYPPZIH-UHFFFAOYSA-N 1 0 437.559 4.318 50 0 IIAARO CCn1ncc2c1nc(-c1cccs1)cc2C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000022279024 523699441 /nfs/dbraw/zinc/69/94/41/523699441.db2.gz SXQZEEAICKRASG-UHFFFAOYSA-N 1 0 446.580 4.184 50 0 IIAARO COc1ccc(C(=O)Nc2ccnn2C2CC[NH+]([C@@H](C)COc3ccccc3)CC2)cc1 ZINC000012590066 523760055 /nfs/dbraw/zinc/76/00/55/523760055.db2.gz PBYRGRLCYRZIMU-IBGZPJMESA-N 1 0 434.540 4.248 50 0 IIAARO COc1ccc(C[NH+]2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)cc1 ZINC000012387519 524025493 /nfs/dbraw/zinc/02/54/93/524025493.db2.gz LLJUCVISCTZXDA-XMMPIXPASA-N 1 0 434.540 4.055 50 0 IIAARO COc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3ccc(F)cc3F)C2)c(OC)c1 ZINC000012592360 524047911 /nfs/dbraw/zinc/04/79/11/524047911.db2.gz ISNNLAQADRSGQO-KRWDZBQOSA-N 1 0 432.511 4.291 50 0 IIAARO Cc1cccc(-n2nc3nc(NCC[NH+]4CCCCC4)nc(-c4ccccc4)c3c2N)c1 ZINC000035929573 524147199 /nfs/dbraw/zinc/14/71/99/524147199.db2.gz MWSYCIKSYOZSNT-UHFFFAOYSA-N 1 0 427.556 4.271 50 0 IIAARO Cc1ccc(C)c(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022595928 524182313 /nfs/dbraw/zinc/18/23/13/524182313.db2.gz DPYFJHYNWKIXFC-AREMUKBSSA-N 1 0 430.592 4.450 50 0 IIAARO C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000021822146 524265681 /nfs/dbraw/zinc/26/56/81/524265681.db2.gz LAGBGQMADUJLDT-FQEVSTJZSA-N 1 0 443.547 4.150 50 0 IIAARO C[C@H](CCn1cccn1)[NH2+]Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn21 ZINC000012446955 524266152 /nfs/dbraw/zinc/26/61/52/524266152.db2.gz ZWRPIEKLALQDQP-GOSISDBHSA-N 1 0 442.995 4.159 50 0 IIAARO Cc1ccc(CCC(=O)N2CCOc3ccc(C[N@H+](C)CCc4ccccn4)cc3C2)cc1 ZINC000012155397 524288665 /nfs/dbraw/zinc/28/86/65/524288665.db2.gz YYOZQBSYFHWDPC-UHFFFAOYSA-N 1 0 443.591 4.418 50 0 IIAARO COc1ccccc1C(=O)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012431440 524338598 /nfs/dbraw/zinc/33/85/98/524338598.db2.gz SPSAMLJAEXKTNV-QFIPXVFZSA-N 1 0 440.559 4.368 50 0 IIAARO Cc1ccc(CN2C[C@@H]3C[C@@H](c4c(C)cc(C)cc4-n4cccn4)[N@@H+]4CCC[C@@]34C2=O)o1 ZINC000012297201 524479790 /nfs/dbraw/zinc/47/97/90/524479790.db2.gz UPXKUFZRRIMPJZ-YBXDKENTSA-N 1 0 430.552 4.329 50 0 IIAARO Cc1ccc(C[NH2+]C2CCN(c3ccc(CC(=O)NCCc4cccc(F)c4)cc3)CC2)o1 ZINC000012148895 524573842 /nfs/dbraw/zinc/57/38/42/524573842.db2.gz JWJUIOIZKGCRFN-UHFFFAOYSA-N 1 0 449.570 4.387 50 0 IIAARO Cc1ccccc1C[NH+]1CCC(CN(Cc2cccnc2)C(=O)Cc2cccnc2)CC1 ZINC000012308519 525138047 /nfs/dbraw/zinc/13/80/47/525138047.db2.gz RQSYQGGSQMDTSU-UHFFFAOYSA-N 1 0 428.580 4.269 50 0 IIAARO COc1ccc([C@@H](CNC(=O)/C=C/c2csc(-c3ccc(F)cc3)n2)[NH+](C)C)cc1 ZINC000012925252 525179144 /nfs/dbraw/zinc/17/91/44/525179144.db2.gz FAQYCPLGBUCWFW-QYFOZDBKSA-N 1 0 425.529 4.390 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc(OC(F)F)c(OC)c2)[NH+]2CCCCC2)cc1 ZINC000013145835 525184128 /nfs/dbraw/zinc/18/41/28/525184128.db2.gz ZZOWVJUVGOGEJQ-LJQANCHMSA-N 1 0 434.483 4.262 50 0 IIAARO Cc1cccn2c(C[N@@H+]3CCCC[C@@H]3CCCO)c(C(=O)N(C)CCc3ccccc3)nc12 ZINC000012317855 525462953 /nfs/dbraw/zinc/46/29/53/525462953.db2.gz PIYZFFDZVRUDKU-HSZRJFAPSA-N 1 0 448.611 4.084 50 0 IIAARO C[C@@H](c1ccc(-n2cncn2)cc1)[N@H+](C)C[C@@H](O)COc1ccc(-c2ccccc2)cc1 ZINC000022241942 526037681 /nfs/dbraw/zinc/03/76/81/526037681.db2.gz CYLQRASCHMCPPP-NBGIEHNGSA-N 1 0 428.536 4.367 50 0 IIAARO Cc1ccc(C(=O)N(C[C@H]2CCCO2)CC2CC[NH+](C3Cc4ccccc4C3)CC2)cc1 ZINC000012432811 526073526 /nfs/dbraw/zinc/07/35/26/526073526.db2.gz JIQCWXLJFTXJNW-HHHXNRCGSA-N 1 0 432.608 4.496 50 0 IIAARO COc1cccc(N2CCC([N@@H+]3CCC[C@H](N4CCN(c5ccccc5C)CC4)C3)CC2)c1 ZINC000020539349 526143277 /nfs/dbraw/zinc/14/32/77/526143277.db2.gz OCGVDWPACUPGGL-SANMLTNESA-N 1 0 448.655 4.259 50 0 IIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)CC1CCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000035399176 526246455 /nfs/dbraw/zinc/24/64/55/526246455.db2.gz UQEBHQFFAGSMHT-SFHVURJKSA-N 1 0 435.012 4.355 50 0 IIAARO O=C(c1ccc(C[S@@](=O)c2ccc(Cl)cc2)o1)N1CCC([NH+]2CCCCC2)CC1 ZINC000020514849 526672086 /nfs/dbraw/zinc/67/20/86/526672086.db2.gz NSDVWRHNRMWNGW-LJAQVGFWSA-N 1 0 434.989 4.331 50 0 IIAARO O=C(c1ccc(Cl)cc1OC1CC[NH+](CCCn2cccn2)CC1)N1CCCCC1 ZINC000012589933 526680059 /nfs/dbraw/zinc/68/00/59/526680059.db2.gz QQWPDIFNTGWXHZ-UHFFFAOYSA-N 1 0 430.980 4.096 50 0 IIAARO O=C(c1ccc(OC2CC[NH+](Cc3cccc(-n4cccn4)c3)CC2)cc1)N1CCCC1 ZINC000012209281 526708507 /nfs/dbraw/zinc/70/85/07/526708507.db2.gz INOXTUVAGSBGGK-UHFFFAOYSA-N 1 0 430.552 4.152 50 0 IIAARO Clc1ccc(-c2csc3ncnc(NC[C@H]([C@H]4CCOC4)[NH+]4CCOCC4)c23)cc1 ZINC000012859315 526933731 /nfs/dbraw/zinc/93/37/31/526933731.db2.gz USBPIGJHSVFZRS-QFBILLFUSA-N 1 0 444.988 4.161 50 0 IIAARO O=C(COc1ccc(-c2ncccn2)cc1C[NH+]1CCCCCC1)NCc1ccc(F)cc1 ZINC000012243994 526945539 /nfs/dbraw/zinc/94/55/39/526945539.db2.gz LYUAWTNKAAUXNB-UHFFFAOYSA-N 1 0 448.542 4.354 50 0 IIAARO O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1CCCC[N@@H+]1Cc1ccccc1Cn1cccn1 ZINC000012472437 527147703 /nfs/dbraw/zinc/14/77/03/527147703.db2.gz KRSQZIANRNGHON-VWLOTQADSA-N 1 0 440.551 4.110 50 0 IIAARO Nc1c2c(nn1-c1cccc(F)c1)nc(NCC[NH+]1CCCCC1)nc2-c1ccc(F)cc1 ZINC000035930132 527438206 /nfs/dbraw/zinc/43/82/06/527438206.db2.gz IAFJOQLYWBRATF-UHFFFAOYSA-N 1 0 449.509 4.241 50 0 IIAARO Cn1ccnc1[C@@H]1CCCCN1C(=O)CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1 ZINC000012246619 527456842 /nfs/dbraw/zinc/45/68/42/527456842.db2.gz YODDBIWSIATSSP-ZCYQVOJMSA-N 1 0 444.579 4.500 50 0 IIAARO O=C(NCCC[NH+]1CCCCC1)c1cccc(-c2ccc(NCc3ccccc3)nn2)c1 ZINC000033272230 527664996 /nfs/dbraw/zinc/66/49/96/527664996.db2.gz JAMUXZAHGYUABX-UHFFFAOYSA-N 1 0 429.568 4.362 50 0 IIAARO COc1cccc(C(=O)Nc2ccc(N3CCC[N@H+](Cc4ccc(F)cc4)CC3)nc2)c1 ZINC000034681795 555815280 /nfs/dbraw/zinc/81/52/80/555815280.db2.gz LOLCWWCSZPHFKO-UHFFFAOYSA-N 1 0 434.515 4.194 50 0 IIAARO CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)C(=O)C(C)(C)C ZINC000034835480 555913920 /nfs/dbraw/zinc/91/39/20/555913920.db2.gz LIWKESGULOCUNP-UHFFFAOYSA-N 1 0 443.611 4.246 50 0 IIAARO CCOc1cc(C[NH2+]CCc2ccccc2F)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729627 556294491 /nfs/dbraw/zinc/29/44/91/556294491.db2.gz AHZIIYUJNDPPLM-UHFFFAOYSA-N 1 0 433.487 4.325 50 0 IIAARO Cc1cccc2c(=O)n(CCCC(=O)NCc3ccc(C[NH+]4CCC(C)CC4)cc3)cnc12 ZINC000032769522 556334173 /nfs/dbraw/zinc/33/41/73/556334173.db2.gz WRRALFMVUHZYMH-UHFFFAOYSA-N 1 0 446.595 4.033 50 0 IIAARO COc1ccccc1C[NH+]1CCC(CN(CC(C)C)C(=O)Cc2csc(C)n2)CC1 ZINC000011662096 556343606 /nfs/dbraw/zinc/34/36/06/556343606.db2.gz VOLPTPPYYYQDBO-UHFFFAOYSA-N 1 0 429.630 4.399 50 0 IIAARO CN(Cc1cccc(F)c1)C(=O)C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000013988030 556352496 /nfs/dbraw/zinc/35/24/96/556352496.db2.gz GTYZJJRKNMVUKC-UHFFFAOYSA-N 1 0 446.566 4.432 50 0 IIAARO O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CC[NH+](Cc3ccc4cccnc4c3)CC2)N1 ZINC000011790215 556355245 /nfs/dbraw/zinc/35/52/45/556355245.db2.gz WTJGCCPFVLPQDF-HHHXNRCGSA-N 1 0 442.563 4.048 50 0 IIAARO Cc1cccc(CNC(=O)[C@@H]2CC23CC[NH+](Cc2cnc(-c4ccccc4)s2)CC3)n1 ZINC000011840816 556365181 /nfs/dbraw/zinc/36/51/81/556365181.db2.gz LVVBEEGTBWBDSB-QFIPXVFZSA-N 1 0 432.593 4.432 50 0 IIAARO CC(C)c1cc(C(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](Cc3ccccc3F)CC2)on1 ZINC000011873740 556369845 /nfs/dbraw/zinc/36/98/45/556369845.db2.gz NBCBLSSBMTWUQO-NRFANRHFSA-N 1 0 443.563 4.471 50 0 IIAARO Cc1ccc(CN2CCOc3ccc(C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3C2)o1 ZINC000011909068 556374262 /nfs/dbraw/zinc/37/42/62/556374262.db2.gz MKOZLPWZEOUZDC-UHFFFAOYSA-N 1 0 435.543 4.444 50 0 IIAARO CCOc1ccc2nc(N3CCC([NH+]4CCC([C@H](O)C(C)C)CC4)CC3)nc(C)c2c1 ZINC000012004233 556386298 /nfs/dbraw/zinc/38/62/98/556386298.db2.gz CVXZSGWURFVBHK-XMMPIXPASA-N 1 0 426.605 4.035 50 0 IIAARO CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000014200468 556390903 /nfs/dbraw/zinc/39/09/03/556390903.db2.gz AVGOSSNFJRKQDU-FGZHOGPDSA-N 1 0 427.976 4.048 50 0 IIAARO CC(C)c1noc(-c2ccc(OCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2)n1 ZINC000032579080 556406095 /nfs/dbraw/zinc/40/60/95/556406095.db2.gz OQCYFIASIUIWNJ-UHFFFAOYSA-N 1 0 434.540 4.020 50 0 IIAARO CC[C@H](C)C[NH+]1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 ZINC000014531915 556420991 /nfs/dbraw/zinc/42/09/91/556420991.db2.gz OYSYADZZUTUVLG-QFIPXVFZSA-N 1 0 448.611 4.359 50 0 IIAARO CC(C)CCOc1ccc(CN(CC(C)(C)[NH+](C)C)S(=O)(=O)c2cccnc2)cc1 ZINC000072272303 556444266 /nfs/dbraw/zinc/44/42/66/556444266.db2.gz ROQONKSDXBRRMJ-UHFFFAOYSA-N 1 0 433.618 4.038 50 0 IIAARO CCc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[NH+]2CCCC2)cc1 ZINC000028293181 556451070 /nfs/dbraw/zinc/45/10/70/556451070.db2.gz MKXDTMCXYRLPSV-JOCHJYFZSA-N 1 0 447.535 4.242 50 0 IIAARO COc1ccc([C@H](CNC(=O)C2c3ccccc3Oc3ccccc32)[NH+](C)C)cc1OC ZINC000013096458 556456977 /nfs/dbraw/zinc/45/69/77/556456977.db2.gz RBJAQSWSZYSGBQ-FQEVSTJZSA-N 1 0 432.520 4.361 50 0 IIAARO COc1ccc(-c2ncc(C[NH+]3CCC(n4nccc4NC(=O)CC(C)C)CC3)cn2)cc1 ZINC000014952914 556461156 /nfs/dbraw/zinc/46/11/56/556461156.db2.gz YYZZYBOWPHHQJY-UHFFFAOYSA-N 1 0 448.571 4.170 50 0 IIAARO O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](CC4CCCCC4)CC3)ccc2o1 ZINC000014957775 556463031 /nfs/dbraw/zinc/46/30/31/556463031.db2.gz VWFAAQQGPAFWQA-JOCHJYFZSA-N 1 0 440.584 4.205 50 0 IIAARO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000013120305 556472383 /nfs/dbraw/zinc/47/23/83/556472383.db2.gz MUMDKKLKRBMZJN-UHFFFAOYSA-N 1 0 437.547 4.460 50 0 IIAARO COC(=O)c1ccc(C[NH+]2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1 ZINC000015073339 556497695 /nfs/dbraw/zinc/49/76/95/556497695.db2.gz NXOJSMUPYSCISR-UHFFFAOYSA-N 1 0 436.552 4.143 50 0 IIAARO CCOc1ccc(NC(=O)c2c(NC(=O)C[NH2+]C(C)C)sc3c2CC[C@@H](C)C3)cc1 ZINC000004554388 556503161 /nfs/dbraw/zinc/50/31/61/556503161.db2.gz PUDQSBBFMASZRQ-OAHLLOKOSA-N 1 0 429.586 4.460 50 0 IIAARO COc1cc2c(cc1OC)[C@H](C)N(CC[N@@H+]1CCc3cc(OC)c(OC)cc3[C@@H]1C)CC2 ZINC000023352900 556579728 /nfs/dbraw/zinc/57/97/28/556579728.db2.gz OIOVENDQAWCFQH-ROUUACIJSA-N 1 0 440.584 4.259 50 0 biogenic IIAARO CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1CN(CC)Cc1ccc(C)o1 ZINC000034836773 556583466 /nfs/dbraw/zinc/58/34/66/556583466.db2.gz KZVWSSKPBOYUEU-UHFFFAOYSA-N 1 0 435.616 4.418 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2c(C)nn(-c3ccccc3)c2C)[NH+]2CCCCC2)cc1 ZINC000032969134 556588048 /nfs/dbraw/zinc/58/80/48/556588048.db2.gz AGWLEKNGMFBJDH-XMMPIXPASA-N 1 0 432.568 4.455 50 0 IIAARO Cc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@@H](O)C(C)C)CC2)c1Cc1ccccc1 ZINC000036340451 556627792 /nfs/dbraw/zinc/62/77/92/556627792.db2.gz FGXGFAGQWNRBKV-RUZDIDTESA-N 1 0 430.596 4.182 50 0 IIAARO COc1ccc(-c2cc(C(=O)NC[C@@H](c3cccc(C(F)(F)F)c3)[NH+](C)C)no2)cc1 ZINC000252482976 556690263 /nfs/dbraw/zinc/69/02/63/556690263.db2.gz DRLQYQFHZXYBER-IBGZPJMESA-N 1 0 433.430 4.402 50 0 IIAARO COc1ccc(C2(C[NH2+]Cc3c(C(=O)N4CCCC4)nc4ccccn43)CCCC2)cc1 ZINC000055042104 556732332 /nfs/dbraw/zinc/73/23/32/556732332.db2.gz WOTHAKWSVLFAGO-UHFFFAOYSA-N 1 0 432.568 4.181 50 0 IIAARO O[C@@H](Cn1c2ccccc2c2ccccc21)C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000019313126 556735638 /nfs/dbraw/zinc/73/56/38/556735638.db2.gz IFHXPTNRJZKDAL-NOENIZQJSA-N 1 0 425.576 4.486 50 0 IIAARO Cc1ccccc1C(=O)N1CCC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000055153533 556736223 /nfs/dbraw/zinc/73/62/23/556736223.db2.gz ZKPATPJMAWFPHO-OAQYLSRUSA-N 1 0 431.502 4.441 50 0 IIAARO COCCC[NH2+]C[C@@H]1[C@@H](Oc2ccc(Cl)cc2Cl)C(=O)N1c1cccc(C)c1C ZINC000009835546 556744166 /nfs/dbraw/zinc/74/41/66/556744166.db2.gz NCHCVLAOGHGJJX-TZIWHRDSSA-N 1 0 437.367 4.399 50 0 IIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCc4cc(C)ccc4C)c(C)c32)CC1 ZINC000033048473 556745042 /nfs/dbraw/zinc/74/50/42/556745042.db2.gz ZBZHEEOKGDGRHA-UHFFFAOYSA-N 1 0 437.613 4.079 50 0 IIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2F)c1 ZINC000057222807 556746951 /nfs/dbraw/zinc/74/69/51/556746951.db2.gz QTLAIUVXDUBBNI-UHFFFAOYSA-N 1 0 447.510 4.187 50 0 IIAARO Cc1ccccc1C(=O)NCCC(=O)N1CCC[C@H]1[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058247322 556775540 /nfs/dbraw/zinc/77/55/40/556775540.db2.gz YHGUMOYCEQJFHK-ZCYQVOJMSA-N 1 0 433.596 4.018 50 0 IIAARO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccccc2CNC(=O)CCCc2nc3ccccc3c(=O)[nH]2)C1 ZINC000059286480 556796961 /nfs/dbraw/zinc/79/69/61/556796961.db2.gz MUIOQKCCZQGEHD-BGYRXZFFSA-N 1 0 446.595 4.040 50 0 IIAARO O=C(N[C@H](OC[C@H]1CCC[N@@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccs1 ZINC000002137506 556799145 /nfs/dbraw/zinc/79/91/45/556799145.db2.gz RVESFUQJOGLCIX-XJKCOSOUSA-N 1 0 425.809 4.455 50 0 IIAARO O=C(c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)N1CC[C@H]([NH+]2CCCC2)C1 ZINC000060374128 556807380 /nfs/dbraw/zinc/80/73/80/556807380.db2.gz IWCIRRKOPQNAOS-HNNXBMFYSA-N 1 0 446.395 4.220 50 0 IIAARO CC[NH+](CC)CCC[C@@H](C)NC(=O)/C=C1\Sc2ccc(C(F)(F)F)cc2NC1=O ZINC000096422998 556813656 /nfs/dbraw/zinc/81/36/56/556813656.db2.gz FDFHYTRXRLHUAX-KAECEXQPSA-N 1 0 429.508 4.260 50 0 IIAARO C[NH+]1CCN(c2ccc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)cc2)CC1 ZINC000067612684 556844353 /nfs/dbraw/zinc/84/43/53/556844353.db2.gz LDAPWFQOZNLSAB-UHFFFAOYSA-N 1 0 444.982 4.082 50 0 IIAARO CN(Cc1nc(-c2cccs2)no1)C(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000067622984 556844995 /nfs/dbraw/zinc/84/49/95/556844995.db2.gz ASRLXYAHTLSRIN-UHFFFAOYSA-N 1 0 430.961 4.322 50 0 IIAARO Cc1ccc(C[N@@H+]2CC[C@@H](CNC(=O)C3CCN(c4nc5cc(C)ccc5[nH]4)CC3)C2)cc1 ZINC000033070893 556850978 /nfs/dbraw/zinc/85/09/78/556850978.db2.gz KSOSGHVHPJEUBA-QFIPXVFZSA-N 1 0 445.611 4.034 50 0 IIAARO Brc1ccc(-c2cn3c4ccccc4nc3n2CCC[NH+]2CCOCC2)cc1 ZINC000019832392 556927436 /nfs/dbraw/zinc/92/74/36/556927436.db2.gz PMTANRWPSSFWQC-UHFFFAOYSA-N 1 0 439.357 4.441 50 0 IIAARO CCOC(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](Cc2cccc(OCCO)c2)CC1 ZINC000076922242 556993846 /nfs/dbraw/zinc/99/38/46/556993846.db2.gz ZSAPRSNDJHDJGN-UHFFFAOYSA-N 1 0 431.960 4.099 50 0 IIAARO Cc1c(C[NH2+][C@@H]2CCCN(Cc3ccc(CC(C)C)cc3)C2)c(=O)n(-c2ccccc2)n1C ZINC000020234703 557001928 /nfs/dbraw/zinc/00/19/28/557001928.db2.gz GWRHBECGUVLAJA-RUZDIDTESA-N 1 0 446.639 4.437 50 0 IIAARO C[N@H+](CCN1CCOCC1)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 ZINC000020295590 557006361 /nfs/dbraw/zinc/00/63/61/557006361.db2.gz CPWCBNUMQRUBBO-UHFFFAOYSA-N 1 0 430.552 4.109 50 0 IIAARO CC[NH+](CC)CCN(C(=O)[C@@H]1COc2ccccc2O1)c1nc2c(cc(F)cc2F)s1 ZINC000013958428 557014854 /nfs/dbraw/zinc/01/48/54/557014854.db2.gz TYTZYUBKEOUVLM-SFHVURJKSA-N 1 0 447.507 4.089 50 0 IIAARO CC(C)Cn1cc(C(=O)NCC[N@H+](C)Cc2ccccc2)c2c3ccccc3n(C)c2c1=O ZINC000004789083 557120333 /nfs/dbraw/zinc/12/03/33/557120333.db2.gz YSEHQWXEBNQRLM-UHFFFAOYSA-N 1 0 444.579 4.011 50 0 IIAARO CCOc1ccccc1NC(=O)N(Cc1ccc2c(c1)OCO2)C1CC[NH+](CC)CC1 ZINC000006877627 557138275 /nfs/dbraw/zinc/13/82/75/557138275.db2.gz YPIBXGYVVOEXRS-UHFFFAOYSA-N 1 0 425.529 4.332 50 0 IIAARO CN(C)c1nc(Cl)c(CN(C[C@@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)s1 ZINC000095508970 557157981 /nfs/dbraw/zinc/15/79/81/557157981.db2.gz MMTZJONWYUQFGN-IBGZPJMESA-N 1 0 441.085 4.498 50 0 IIAARO COc1ccccc1[C@@H](CNC(=O)C1CCN(c2nc3ccccc3o2)CC1)[NH+]1CCCC1 ZINC000011603399 557208110 /nfs/dbraw/zinc/20/81/10/557208110.db2.gz PLVAQSVGZSDUGT-JOCHJYFZSA-N 1 0 448.567 4.006 50 0 IIAARO O=C(Cc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2cccn2-c2nccs2)CC1 ZINC000014962372 557227877 /nfs/dbraw/zinc/22/78/77/557227877.db2.gz SBCHXPYHNRBBSS-UHFFFAOYSA-N 1 0 446.580 4.149 50 0 IIAARO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CCc2c(C)nc(SC)nc2C)CC1 ZINC000026368045 557239746 /nfs/dbraw/zinc/23/97/46/557239746.db2.gz MKMKVWAVKRASOE-UHFFFAOYSA-N 1 0 448.036 4.182 50 0 IIAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)Cn1ccc2c1ccnc2SCc1ccc(F)cc1 ZINC000033298588 557330638 /nfs/dbraw/zinc/33/06/38/557330638.db2.gz PTQQEZGBJTZVQF-GOSISDBHSA-N 1 0 440.588 4.458 50 0 IIAARO O[C@H](C[NH2+]C[C@H](c1c[nH]c2ccccc21)c1ccccc1Cl)COC[C@@H]1CCCO1 ZINC000040459103 557739651 /nfs/dbraw/zinc/73/96/51/557739651.db2.gz TYEBVXRWOVYDNV-LQWHRVPQSA-N 1 0 428.960 4.099 50 0 IIAARO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@@H+]1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000014071074 557836966 /nfs/dbraw/zinc/83/69/66/557836966.db2.gz HWAHFMOOZCAWFA-IAGOWNOFSA-N 1 0 434.565 4.240 50 0 IIAARO COc1cc(NC(=O)NCC2CC[NH+](Cc3ccccc3Cl)CC2)cc(OC)c1OC ZINC000008593891 562952913 /nfs/dbraw/zinc/95/29/13/562952913.db2.gz VZAHLDHTYKUMKV-UHFFFAOYSA-N 1 0 447.963 4.400 50 0 IIAARO COc1ccc(/C=C/C(=O)NCC2CC[NH+](Cc3ccccc3SC)CC2)cc1OC ZINC000043991466 568745345 /nfs/dbraw/zinc/74/53/45/568745345.db2.gz ZGQGCGVBBVAPAY-PKNBQFBNSA-N 1 0 440.609 4.467 50 0 IIAARO COc1ccc([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1CN1C(=O)c2ccccc2C1=O ZINC000001321623 568780098 /nfs/dbraw/zinc/78/00/98/568780098.db2.gz YKIMNPLHZNTZNA-XMMPIXPASA-N 1 0 437.499 4.208 50 0 biogenic IIAARO Cc1ccc(S(C)(=O)=O)cc1NC(=O)C[NH2+][C@@H](c1ccc(CC(C)C)cc1)C1CC1 ZINC000084185773 568795854 /nfs/dbraw/zinc/79/58/54/568795854.db2.gz BKEVUHBXADSVGP-DEOSSOPVSA-N 1 0 428.598 4.276 50 0 IIAARO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2cn(Cc3ccccc3)nc2-c2cccs2)N1 ZINC000084544631 568798802 /nfs/dbraw/zinc/79/88/02/568798802.db2.gz RSXWDBZGKXFOPT-NRFANRHFSA-N 1 0 425.521 4.106 50 0 IIAARO CCOC(=O)Cc1ccc(NC(=O)N(Cc2cccs2)C2CC[NH+](CC)CC2)cc1 ZINC000015679763 568805593 /nfs/dbraw/zinc/80/55/93/568805593.db2.gz GNPDWCYSFSVPSE-UHFFFAOYSA-N 1 0 429.586 4.372 50 0 IIAARO CC(=O)N1CCC(N(CCC[NH+]2CCC(C)CC2)C(=O)Nc2ccc(C)c(F)c2)CC1 ZINC000015679792 568805645 /nfs/dbraw/zinc/80/56/45/568805645.db2.gz YUHXCSSFGODOSZ-UHFFFAOYSA-N 1 0 432.584 4.101 50 0 IIAARO CC(C)[N@H+](CCCNC(=O)c1cnn2c1ncc1c2CCCCCC1)Cc1ccccc1 ZINC000015723655 568812354 /nfs/dbraw/zinc/81/23/54/568812354.db2.gz HZNGPTGYAZNHPI-UHFFFAOYSA-N 1 0 433.600 4.419 50 0 IIAARO CCC(=O)N1c2ccccc2C[C@H]1C(=O)NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000015773683 568823061 /nfs/dbraw/zinc/82/30/61/568823061.db2.gz LFPZLMUOQLKHJJ-QHCPKHFHSA-N 1 0 439.987 4.036 50 0 IIAARO COc1ccc([C@@H]2C[N@H+](Cc3ccccn3)C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000247920585 568837723 /nfs/dbraw/zinc/83/77/23/568837723.db2.gz HEIHNEJRGMHETE-HOFKKMOUSA-N 1 0 447.554 4.494 50 0 IIAARO O=C(Cc1ccccc1)N[C@H](OC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12)C(Cl)(Cl)Cl ZINC000016041252 568868339 /nfs/dbraw/zinc/86/83/39/568868339.db2.gz VXOCOWBDBQLXEI-JENIJYKNSA-N 1 0 433.807 4.323 50 0 IIAARO COc1ccc(-n2c(=O)c3ccccc3nc2SCC[C@H]2CCCC[N@@H+]2C)cc1OC ZINC000013009586 568899986 /nfs/dbraw/zinc/89/99/86/568899986.db2.gz BUGHFCWYOTYGSN-QGZVFWFLSA-N 1 0 439.581 4.369 50 0 IIAARO CCc1ccc([C@@H](CNC(=O)COc2ccc(C(=O)c3ccccc3)cc2)[NH+](C)C)cc1 ZINC000089284781 568918244 /nfs/dbraw/zinc/91/82/44/568918244.db2.gz HDQLCRPZXDYECU-RUZDIDTESA-N 1 0 430.548 4.278 50 0 IIAARO COCCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2Cl)CC1 ZINC000064593974 568936142 /nfs/dbraw/zinc/93/61/42/568936142.db2.gz WZEREVFLTKEIFQ-UHFFFAOYSA-N 1 0 439.987 4.318 50 0 IIAARO CCC[NH+]1CCN(c2nn3c(nc(-c4ccc(O)cc4)c3NC3CCCC3)s2)CC1 ZINC000064746070 568949298 /nfs/dbraw/zinc/94/92/98/568949298.db2.gz GYQVXOOOSABFNH-UHFFFAOYSA-N 1 0 426.590 4.050 50 0 IIAARO COc1ccc(OC[C@@H](O)C[N@H+](Cc2ccc3c(c2)OCO3)Cc2ccccc2C)cc1 ZINC000036104623 568953156 /nfs/dbraw/zinc/95/31/56/568953156.db2.gz FLRQUGAQJIALSU-QFIPXVFZSA-N 1 0 435.520 4.174 50 0 IIAARO CC(C)CNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169677373 568989752 /nfs/dbraw/zinc/98/97/52/568989752.db2.gz LPXDQHXXBPITLN-GMAHTHKFSA-N 1 0 445.529 4.341 50 0 IIAARO CC[C@H](C)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](C)O ZINC000036309838 568996303 /nfs/dbraw/zinc/99/63/03/568996303.db2.gz WUMWIJAUPGVCBR-SVMVAKDDSA-N 1 0 448.604 4.121 50 0 IIAARO COc1ccc(C2=NN(C(=O)C[NH+]3CCC(C)CC3)[C@@H](c3ccc(C)cc3)C2)c(OC)c1 ZINC000036340915 569078765 /nfs/dbraw/zinc/07/87/65/569078765.db2.gz BCRRHBCUZZDLFE-XMMPIXPASA-N 1 0 435.568 4.422 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(-c2ccc(N3CCCC3)nn2)cc1 ZINC000064989144 569083061 /nfs/dbraw/zinc/08/30/61/569083061.db2.gz NKUUQMMXIHIBKX-UHFFFAOYSA-N 1 0 441.579 4.138 50 0 IIAARO C[C@@H](NC(=O)c1ccccc1Cl)C(=O)NCc1ccccc1C[N@@H+]1CCC[C@H](C)C1 ZINC000036390775 569097081 /nfs/dbraw/zinc/09/70/81/569097081.db2.gz LDRFRZYNRMYQAY-ZWKOTPCHSA-N 1 0 427.976 4.007 50 0 IIAARO COc1ccccc1C(=O)N1CCC[C@]2(C1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000065265679 569127109 /nfs/dbraw/zinc/12/71/09/569127109.db2.gz ORQMCTQZOJRHFU-AREMUKBSSA-N 1 0 441.535 4.011 50 0 biogenic IIAARO CN(C(=O)OC(C)(C)C)[C@]1(c2ccccc2Cl)CCCC[C@@H]1[NH2+]Cc1nncn1C ZINC000170606812 569144561 /nfs/dbraw/zinc/14/45/61/569144561.db2.gz CBIBEWORTBLNID-AVRDEDQJSA-N 1 0 433.984 4.263 50 0 IIAARO O=C(COc1ccc(Oc2ccccn2)cc1)NC1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000170648572 569189496 /nfs/dbraw/zinc/18/94/96/569189496.db2.gz WAMJSVCMHYDYDO-UHFFFAOYSA-N 1 0 435.499 4.173 50 0 IIAARO O=C(CC1CCCCC1)N1CCC2(CC1)C[C@@H]([NH+]1CCN(c3ccccc3)CC1)CCO2 ZINC000581819835 569211642 /nfs/dbraw/zinc/21/16/42/569211642.db2.gz NNZWZRFUZURNBV-VWLOTQADSA-N 1 0 439.644 4.319 50 0 IIAARO CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000002405959 569300120 /nfs/dbraw/zinc/30/01/20/569300120.db2.gz PYABRMRCVVFYOP-QHCPKHFHSA-N 1 0 434.536 4.469 50 0 IIAARO CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000002405960 569300132 /nfs/dbraw/zinc/30/01/32/569300132.db2.gz PYABRMRCVVFYOP-HSZRJFAPSA-N 1 0 434.536 4.469 50 0 IIAARO Cc1csc(-c2cccc(NC(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C[C@@H]3CO)c2)n1 ZINC000078975309 569321126 /nfs/dbraw/zinc/32/11/26/569321126.db2.gz MGABPGKLWMHMHZ-IRLDBZIGSA-N 1 0 436.581 4.123 50 0 IIAARO CCc1ccc(CNC(=S)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)cc1 ZINC000020153857 569353571 /nfs/dbraw/zinc/35/35/71/569353571.db2.gz ZXNYWHOHRZNEOA-UHFFFAOYSA-N 1 0 433.625 4.344 50 0 IIAARO O=C(/C=C1\Sc2ccccc2NC1=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020179197 569354742 /nfs/dbraw/zinc/35/47/42/569354742.db2.gz QFDQWZCCXQRRCY-NKFKGCMQSA-N 1 0 435.593 4.076 50 0 IIAARO COc1ccc([C@H]2C3=C(NCC[NH+]=C3c3ccccc3)C(=O)N2c2ccccc2)cc1OC ZINC000095101396 569358185 /nfs/dbraw/zinc/35/81/85/569358185.db2.gz ANUOAPLVTHBNOG-SANMLTNESA-N 1 0 439.515 4.138 50 0 IIAARO C[C@H]1CCc2c(F)cccc2[C@H]1[NH2+]CC(=O)N(C)c1ccccc1C(=O)NCc1ccco1 ZINC000095462630 569370096 /nfs/dbraw/zinc/37/00/96/569370096.db2.gz XWWOYBGJNMZRRV-GKVSMKOHSA-N 1 0 449.526 4.225 50 0 IIAARO O=C(Nc1nnc(CC[N@@H+]2CCc3ccccc3C2)s1)c1ccccc1Br ZINC000095481379 569374067 /nfs/dbraw/zinc/37/40/67/569374067.db2.gz ADPFFUNMDSIZPS-UHFFFAOYSA-N 1 0 443.370 4.154 50 0 IIAARO COc1cc(CC[NH2+][C@@H]2CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)ccc1OC(F)F ZINC000095979788 569377816 /nfs/dbraw/zinc/37/78/16/569377816.db2.gz HTPBSFQAHGRHER-IAGOWNOFSA-N 1 0 444.478 4.036 50 0 IIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc(F)cc2)c1 ZINC000057222767 569430140 /nfs/dbraw/zinc/43/01/40/569430140.db2.gz LIBZIUGUSBPARX-UHFFFAOYSA-N 1 0 447.510 4.187 50 0 IIAARO Cc1ccc(CNC(=O)c2ccccc2NC(=O)C[NH2+][C@@H](C)c2ccc(F)c(F)c2)cc1 ZINC000057352384 569431333 /nfs/dbraw/zinc/43/13/33/569431333.db2.gz SSNRPVXEYWQFEG-KRWDZBQOSA-N 1 0 437.490 4.493 50 0 IIAARO Cc1ccc(CN2C(=O)c3ccccc3[C@H]2C(=O)NCCC[N@H+]2[C@H](C)CCC[C@@H]2C)cc1 ZINC000003048153 569438799 /nfs/dbraw/zinc/43/87/99/569438799.db2.gz FVGJNHJULDYXNX-BKSPAHHJSA-N 1 0 433.596 4.461 50 0 IIAARO O=C(Cn1ccc2cc(Br)ccc21)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000032090947 569459581 /nfs/dbraw/zinc/45/95/81/569459581.db2.gz OISVMEVNSOKNNU-UHFFFAOYSA-N 1 0 426.358 4.185 50 0 IIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 ZINC000008328731 569462582 /nfs/dbraw/zinc/46/25/82/569462582.db2.gz VGXPOLAMWNILIP-IBGZPJMESA-N 1 0 427.614 4.246 50 0 IIAARO O=C(C[NH+]1CCC(n2nnc(-c3cccs3)n2)CC1)Nc1ccccc1-c1ccccc1 ZINC000008694527 569470050 /nfs/dbraw/zinc/47/00/50/569470050.db2.gz YBXBWLRGXDTBCI-UHFFFAOYSA-N 1 0 444.564 4.344 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1c2cc(C)cc1C ZINC000008876829 569481110 /nfs/dbraw/zinc/48/11/10/569481110.db2.gz VPBLXOLTDCARML-GXYVPTEVSA-N 1 0 439.943 4.236 50 0 biogenic IIAARO O=C(NCCC[NH+]1CCCCC1)c1csc(NC(=O)c2ccc(Cl)cc2Cl)n1 ZINC000040355842 569499867 /nfs/dbraw/zinc/49/98/67/569499867.db2.gz XKIOZMKETOLITL-UHFFFAOYSA-N 1 0 441.384 4.308 50 0 IIAARO C[NH+](C)CC(C)(C)CNC(=O)c1csc(NC(=O)c2ccc(Cl)cc2Cl)n1 ZINC000040355825 569499881 /nfs/dbraw/zinc/49/98/81/569499881.db2.gz FJVWSFGQQOIOSB-UHFFFAOYSA-N 1 0 429.373 4.020 50 0 IIAARO O=C(Nc1nc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cs1)Nc1ccccc1 ZINC000009317530 569522341 /nfs/dbraw/zinc/52/23/41/569522341.db2.gz RXQCROWJEZGVPM-UHFFFAOYSA-N 1 0 435.553 4.182 50 0 IIAARO COc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3c(F)cccc3F)nc21 ZINC000009452404 569536500 /nfs/dbraw/zinc/53/65/00/569536500.db2.gz FVUBWMGEKZHZKV-UHFFFAOYSA-N 1 0 425.888 4.445 50 0 IIAARO CC[NH+]1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccncc3)=NN12 ZINC000009462047 569537208 /nfs/dbraw/zinc/53/72/08/569537208.db2.gz OKCFVPQCQWMFKB-LJQANCHMSA-N 1 0 427.346 4.200 50 0 IIAARO CC[NH+](CC)[C@H](CNc1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl)c1ccccc1 ZINC000009588638 569549885 /nfs/dbraw/zinc/54/98/85/569549885.db2.gz RPLXGGBESMHGIR-HXUWFJFHSA-N 1 0 436.947 4.257 50 0 IIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12 ZINC000009692084 569561038 /nfs/dbraw/zinc/56/10/38/569561038.db2.gz SGNIIIXBTMIBON-KRWDZBQOSA-N 1 0 436.021 4.055 50 0 IIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12 ZINC000009692083 569561067 /nfs/dbraw/zinc/56/10/67/569561067.db2.gz SGNIIIXBTMIBON-QGZVFWFLSA-N 1 0 436.021 4.055 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)[NH+]2CCCC2)cc1 ZINC000009714070 569562684 /nfs/dbraw/zinc/56/26/84/569562684.db2.gz CEYALUSOMUAKNM-HSZRJFAPSA-N 1 0 447.535 4.416 50 0 IIAARO CCOc1ccc(-c2c[nH+]c(NCc3cc(OC)c(OC)c(OC)c3)n2CCOC)cc1 ZINC000009720964 569563302 /nfs/dbraw/zinc/56/33/02/569563302.db2.gz HHPWIDYSNFHPDP-UHFFFAOYSA-N 1 0 441.528 4.233 50 0 IIAARO COc1cccc([C@@H](CNC(=O)c2ccc(OCc3c(C)noc3C)cc2)[NH+]2CCCC2)c1 ZINC000010030571 569577317 /nfs/dbraw/zinc/57/73/17/569577317.db2.gz JJTMMQMRMHWYGZ-RUZDIDTESA-N 1 0 449.551 4.446 50 0 IIAARO O=C(Cc1csc(NC(=O)c2ccccc2)n1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000010228356 569579284 /nfs/dbraw/zinc/57/92/84/569579284.db2.gz YUDHCBVWMSBFLG-UHFFFAOYSA-N 1 0 448.592 4.240 50 0 IIAARO Cc1cc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc32)[NH+](C)C)c2ccccc2n1 ZINC000010333709 569581015 /nfs/dbraw/zinc/58/10/15/569581015.db2.gz WPVLUPCYWVEBMJ-DEOSSOPVSA-N 1 0 426.520 4.054 50 0 IIAARO CCCn1c2ccccc2nc(-c2ccc(C(=O)NCC[N@@H+]3CCCC[C@@H]3C)cc2)c1=O ZINC000033298526 569587462 /nfs/dbraw/zinc/58/74/62/569587462.db2.gz QDJPJAFOVMIXEA-IBGZPJMESA-N 1 0 432.568 4.078 50 0 IIAARO COc1ccc([C@H]2C[N@H+](Cc3ccccn3)C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699353 569587596 /nfs/dbraw/zinc/58/75/96/569587596.db2.gz HEIHNEJRGMHETE-YIXXDRMTSA-N 1 0 447.554 4.494 50 0 IIAARO C[C@H](C(=O)N1CCCc2c3cc(O)ccc3oc(=O)c21)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000009560319 132321338 /nfs/dbraw/zinc/32/13/38/132321338.db2.gz TXACFSMJJLLCMS-GOSISDBHSA-N 1 0 446.547 4.121 50 0 IIAARO CC(C)(C)C[NH+]1CCC(Oc2ccc(C(=O)NCCCn3ccnc3)cc2Cl)CC1 ZINC000012299197 518662355 /nfs/dbraw/zinc/66/23/55/518662355.db2.gz MMWFHMASBZKGJK-UHFFFAOYSA-N 1 0 432.996 4.246 50 0 IIAARO CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NCC[NH+]2CCCCC2)[C@H]1c1cccs1 ZINC000020858459 519719865 /nfs/dbraw/zinc/71/98/65/519719865.db2.gz QORQFXBAUHNOLG-XZOQPEGZSA-N 1 0 439.625 4.287 50 0 IIAARO CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)NC[C@@H](c1cccs1)[NH+]1CCC(C)CC1 ZINC000012820856 519797323 /nfs/dbraw/zinc/79/73/23/519797323.db2.gz ZOKNLQYDMSFACC-XUZZJYLKSA-N 1 0 441.641 4.021 50 0 IIAARO CCOCCC[NH2+][C@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 ZINC000015001020 519898160 /nfs/dbraw/zinc/89/81/60/519898160.db2.gz VATHRQNYNPCUEX-KRWDZBQOSA-N 1 0 446.016 4.228 50 0 IIAARO CCOCc1cc(C[NH+]2CCC(n3nccc3NC(=O)C(C)(C)C)CC2)ccc1OC ZINC000012590583 520185568 /nfs/dbraw/zinc/18/55/68/520185568.db2.gz IQJZBPMDQZDHBW-UHFFFAOYSA-N 1 0 428.577 4.250 50 0 IIAARO CC1(C)CC(=O)c2cc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)c(=O)n(-c3ccccc3)c2C1 ZINC000012402464 520274833 /nfs/dbraw/zinc/27/48/33/520274833.db2.gz XWEOILYLVFWUFO-UHFFFAOYSA-N 1 0 449.595 4.032 50 0 IIAARO CCOC(=O)C1CC[NH+]([C@@H](c2c(C)[nH]c3ccc(NC(C)=O)cc32)c2ccccn2)CC1 ZINC000021805628 520579594 /nfs/dbraw/zinc/57/95/94/520579594.db2.gz KIHJAPJLZRPECC-XMMPIXPASA-N 1 0 434.540 4.194 50 0 IIAARO CC[NH+](CC)CCCN1C(=O)c2cc3occc3n2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021526664 520605080 /nfs/dbraw/zinc/60/50/80/520605080.db2.gz KOBYXNIUTMPXST-VWLOTQADSA-N 1 0 442.604 4.020 50 0 IIAARO CCOC(=O)C[C@H](NC(=O)N1CCC(C[N@H+]2C[C@H](C)C[C@H](C)C2)CC1)c1ccccc1 ZINC000021718225 520886519 /nfs/dbraw/zinc/88/65/19/520886519.db2.gz BDYBUTZKYMFESG-MZKRTTBSSA-N 1 0 429.605 4.080 50 0 IIAARO CCOC(=O)Cc1ccc(NC(=O)N2CCC(C[N@@H+]3CCc4ccccc4C3)CC2)cc1 ZINC000020532095 520904354 /nfs/dbraw/zinc/90/43/54/520904354.db2.gz CWSLCIZEHQSGJW-UHFFFAOYSA-N 1 0 435.568 4.094 50 0 IIAARO CCOC(=O)N1CCC([N@@H+]2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)CC1 ZINC000012441567 520924734 /nfs/dbraw/zinc/92/47/34/520924734.db2.gz RDYLDIRXHHVNHD-GOSISDBHSA-N 1 0 435.996 4.069 50 0 IIAARO CC1CC[NH+]([C@@H](CNC(=O)C[C@H]2Sc3ccccc3NC2=O)c2cccs2)CC1 ZINC000022681268 521034507 /nfs/dbraw/zinc/03/45/07/521034507.db2.gz COUNIRGUQMOSEW-FXAWDEMLSA-N 1 0 429.611 4.140 50 0 IIAARO CCOc1cccc(C[NH+]2CCC(Oc3ccc(C(=O)NCCOC)cc3Cl)CC2)c1 ZINC000012206508 521335782 /nfs/dbraw/zinc/33/57/82/521335782.db2.gz KHVAFWHRUXCQQD-UHFFFAOYSA-N 1 0 446.975 4.158 50 0 IIAARO CCOC(=O)c1ccc(CN2C(=O)CC[C@H]2CC[NH2+]Cc2cccc(C(F)(F)F)c2)o1 ZINC000012193743 521472121 /nfs/dbraw/zinc/47/21/21/521472121.db2.gz NGSWKHXPDDLAGC-KRWDZBQOSA-N 1 0 438.446 4.146 50 0 IIAARO CCC(CC)C(=O)N1CCC[C@H](COc2cccc(C[N@H+](C)C3CCN(C)CC3)c2)C1 ZINC000012191058 521491095 /nfs/dbraw/zinc/49/10/95/521491095.db2.gz CYLJGSKDLIMKPK-QFIPXVFZSA-N 1 0 429.649 4.266 50 0 IIAARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)COc4ccc(C)cc4)ccc3n2C(C)C)CC1 ZINC000020608860 521689907 /nfs/dbraw/zinc/68/99/07/521689907.db2.gz OZFBUYKFXNCEKA-UHFFFAOYSA-N 1 0 449.599 4.081 50 0 IIAARO COC(=O)c1ccc(-c2nc(C[N@H+](CCO)CC34CC5CC(CC(C5)C3)C4)c(C)o2)cc1 ZINC000012588416 521928017 /nfs/dbraw/zinc/92/80/17/521928017.db2.gz ZTUBPTYKUPMLIG-UHFFFAOYSA-N 1 0 438.568 4.447 50 0 IIAARO COC(=O)c1sc2nc(C[N@H+](C)C(C)C)ccc2c1NC(=O)Cc1ccccc1F ZINC000012100232 522430874 /nfs/dbraw/zinc/43/08/74/522430874.db2.gz SRRZQLDNRHUCEJ-UHFFFAOYSA-N 1 0 429.517 4.243 50 0 IIAARO COc1cc(C[NH2+][C@H](C)c2ccccc2)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108183 522483589 /nfs/dbraw/zinc/48/35/89/522483589.db2.gz NCKALTGIYINKTF-LJQANCHMSA-N 1 0 429.524 4.409 50 0 IIAARO CCc1nc2sc(C(=O)NC[C@@H](c3cccc(OC)c3)[NH+]3CCCC3)c(C)c2c(C)n1 ZINC000012763804 522533668 /nfs/dbraw/zinc/53/36/68/522533668.db2.gz GHHBHPYGRCMBHD-IBGZPJMESA-N 1 0 438.597 4.446 50 0 IIAARO COCc1ccc(C[NH+]2CCC(n3nccc3NC(=O)Nc3ccccc3OC)CC2)o1 ZINC000020907294 522971099 /nfs/dbraw/zinc/97/10/99/522971099.db2.gz XMZULHRPIVBWKM-UHFFFAOYSA-N 1 0 439.516 4.112 50 0 IIAARO COc1cc2c(cc1C[NH+]1CCC([C@@]3(C)NC(=O)NC3=O)CC1)oc(C)c2-c1ccccc1 ZINC000012245990 522998003 /nfs/dbraw/zinc/99/80/03/522998003.db2.gz VCJHVCCKRGCULF-AREMUKBSSA-N 1 0 447.535 4.227 50 0 IIAARO CCn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2cc(NC(=O)c3ccco3)ccc21 ZINC000020678159 523190790 /nfs/dbraw/zinc/19/07/90/523190790.db2.gz JBCJCZSKAYYUDN-UHFFFAOYSA-N 1 0 443.551 4.219 50 0 IIAARO COc1ccc(-n2cc(C(=O)NCCC[NH+]3[C@@H](C)CCC[C@@H]3C)c3ccccc3c2=O)cc1 ZINC000020508941 523326257 /nfs/dbraw/zinc/32/62/57/523326257.db2.gz BRGMGFYTKQVUMD-PMACEKPBSA-N 1 0 447.579 4.382 50 0 IIAARO COC(=O)Cn1cc(C[NH2+][C@@H]2CCCc3c2cnn3-c2ccccc2F)c2ccccc21 ZINC000012430725 523400002 /nfs/dbraw/zinc/40/00/02/523400002.db2.gz SSRBACCTCJKOLA-OAQYLSRUSA-N 1 0 432.499 4.306 50 0 IIAARO CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]Cc1nc3ccccc3s1)C2 ZINC000014533154 523609451 /nfs/dbraw/zinc/60/94/51/523609451.db2.gz MZKMWNBLXHLYCD-QGZVFWFLSA-N 1 0 437.613 4.176 50 0 IIAARO CCn1ncc(C[NH+]2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)c1C ZINC000012701958 523691920 /nfs/dbraw/zinc/69/19/20/523691920.db2.gz JYQDEZQKBHRIBO-UHFFFAOYSA-N 1 0 425.512 4.028 50 0 IIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1cccc(Cl)c1)C(c1ccc(F)cc1)=N2 ZINC000035372816 523788363 /nfs/dbraw/zinc/78/83/63/523788363.db2.gz FKRULEOPDLKVGR-UHFFFAOYSA-N 1 0 444.963 4.474 50 0 IIAARO COc1ccc(CC[N@H+](C)[C@H]2CCCN(C(=O)Nc3ccc(F)cc3F)C2)cc1OC ZINC000012592741 523940943 /nfs/dbraw/zinc/94/09/43/523940943.db2.gz ZVRRYRZOZQDHDJ-SFHVURJKSA-N 1 0 433.499 4.153 50 0 IIAARO COc1ccc(CC[N@H+](C)[C@H]2CCCN(Cc3cccn3-c3cccnc3)C2)cc1OC ZINC000020599266 523941205 /nfs/dbraw/zinc/94/12/05/523941205.db2.gz PONNGPHWIJHJBW-QHCPKHFHSA-N 1 0 434.584 4.028 50 0 IIAARO CCc1ccc([C@@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)[NH+](C)C)cc1 ZINC000012794412 524029161 /nfs/dbraw/zinc/02/91/61/524029161.db2.gz KWGSVYADIKJCAY-DHIUTWEWSA-N 1 0 449.620 4.071 50 0 IIAARO CCc1ccc([C@H](CNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)[NH+](C)C)cc1 ZINC000012904519 524048738 /nfs/dbraw/zinc/04/87/38/524048738.db2.gz UPVAHEGPRPJQRM-NRFANRHFSA-N 1 0 448.533 4.298 50 0 IIAARO CCc1ccc([C@H](NC(=O)C[NH2+]CCOc2ccccc2OC)c2cccc(F)c2)cc1 ZINC000016695506 524051274 /nfs/dbraw/zinc/05/12/74/524051274.db2.gz RXBUNAVWJFCAIE-SANMLTNESA-N 1 0 436.527 4.271 50 0 IIAARO Cc1cccc(-c2ccc(N3CCC[C@H](C(=O)NCC[N@@H+](C)C4CCCCC4)C3)nn2)c1 ZINC000035398276 524110103 /nfs/dbraw/zinc/11/01/03/524110103.db2.gz SXZCKILGJVARSG-QFIPXVFZSA-N 1 0 435.616 4.049 50 0 IIAARO Cc1cccc(-n2ncc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2-n2cccc2)c1 ZINC000020980007 524147298 /nfs/dbraw/zinc/14/72/98/524147298.db2.gz KFYDROPWUNUNHW-UHFFFAOYSA-N 1 0 439.563 4.366 50 0 IIAARO COc1ccc([C@H](CNC(=O)/C=C/c2csc(-c3ccc(F)cc3)n2)[NH+](C)C)cc1 ZINC000012925258 525355020 /nfs/dbraw/zinc/35/50/20/525355020.db2.gz FAQYCPLGBUCWFW-BGVYSJOJSA-N 1 0 425.529 4.390 50 0 IIAARO COc1ccc([C@H]2CCCCC[N@@H+]2CC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 ZINC000012598779 525409490 /nfs/dbraw/zinc/40/94/90/525409490.db2.gz ALCLWRIVYOZOHR-OAQYLSRUSA-N 1 0 439.947 4.485 50 0 IIAARO Cc1c(C[NH+]2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)cnn1C ZINC000012577761 525706680 /nfs/dbraw/zinc/70/66/80/525706680.db2.gz FQNZXUPDQUTSBB-UHFFFAOYSA-N 1 0 430.980 4.098 50 0 IIAARO Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@@H]4CCC[N@@H+](C)C4)c3n2)cc1 ZINC000021789066 525732264 /nfs/dbraw/zinc/73/22/64/525732264.db2.gz SUHBZIOYQLUOCU-OAHLLOKOSA-N 1 0 432.446 4.222 50 0 IIAARO COc1cccc(N2C(=O)c3ccccc3/C(=C\NC[C@H](c3cccs3)[NH+](C)C)C2=O)c1 ZINC000020664575 526142050 /nfs/dbraw/zinc/14/20/50/526142050.db2.gz GUPSYCXHTUQPLE-ONQWYEKWSA-N 1 0 447.560 4.177 50 0 IIAARO Cc1ccc2ccc3cc(C(=O)NCCCN4CCC([NH+]5CCCCC5)CC4)[nH]c3c2n1 ZINC000035373884 526233777 /nfs/dbraw/zinc/23/37/77/526233777.db2.gz ICWHEMGDVZMIRC-UHFFFAOYSA-N 1 0 433.600 4.095 50 0 IIAARO O=C(NCC[N@@H+]1CC[C@H](c2ccccc2)C1)c1cc(COc2cccc3cnccc32)on1 ZINC000012198867 526322638 /nfs/dbraw/zinc/32/26/38/526322638.db2.gz NMILAYMQNUXDAI-NRFANRHFSA-N 1 0 442.519 4.021 50 0 IIAARO O=C(NCCc1ccccn1)[C@@H]1CC12CC[NH+](Cc1cnc(-c3ccccc3)s1)CC2 ZINC000012572633 526433082 /nfs/dbraw/zinc/43/30/82/526433082.db2.gz DVCMRIMVMQZLAJ-QFIPXVFZSA-N 1 0 432.593 4.166 50 0 IIAARO O=C(CCCc1ccccc1)Nc1ccnn1C1CC[NH+](C2CSCCSC2)CC1 ZINC000012588321 526458245 /nfs/dbraw/zinc/45/82/45/526458245.db2.gz PAZVTUKVFGJSAF-UHFFFAOYSA-N 1 0 444.670 4.330 50 0 IIAARO O=C(CN1CC[NH+](Cc2cccc3ccccc32)CC1)Nc1ccccc1Br ZINC000022799306 526775445 /nfs/dbraw/zinc/77/54/45/526775445.db2.gz NPINJODLEVPWNF-UHFFFAOYSA-N 1 0 438.369 4.359 50 0 IIAARO O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CC[NH+](Cc3ccccc3Cl)CC2)N1 ZINC000012130464 527052772 /nfs/dbraw/zinc/05/27/72/527052772.db2.gz NSVVVMICNJGTJN-XMMPIXPASA-N 1 0 425.960 4.153 50 0 IIAARO O=C(Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1)NCCC[NH+]1CCCC1 ZINC000020988263 527235348 /nfs/dbraw/zinc/23/53/48/527235348.db2.gz QSCSEAPDUPMVIM-UHFFFAOYSA-N 1 0 434.584 4.206 50 0 IIAARO O=C(Nc1cccc(-n2cccn2)c1)[C@@H]1CCC[N@H+](Cc2ccc(-c3cc[nH]n3)s2)C1 ZINC000012438936 527318558 /nfs/dbraw/zinc/31/85/58/527318558.db2.gz VBNTUDQREAPGFY-QGZVFWFLSA-N 1 0 432.553 4.175 50 0 IIAARO Nc1c2c(nn1-c1ccc(F)cc1)nc(NCC[NH+]1CCCCC1)nc2-c1ccc(F)cc1 ZINC000035930096 527436044 /nfs/dbraw/zinc/43/60/44/527436044.db2.gz PXGKTVWVHVWZNG-UHFFFAOYSA-N 1 0 449.509 4.241 50 0 IIAARO O=C(Nc1ccnn1C1CC[NH+](Cc2cccn2-c2cccnc2)CC1)c1ccccc1 ZINC000012308382 527460865 /nfs/dbraw/zinc/46/08/65/527460865.db2.gz VMSOBDFBFGLGNM-UHFFFAOYSA-N 1 0 426.524 4.158 50 0 IIAARO O=C(Nc1ccnn1C1CC[NH+](Cc2cccn2-c2ccccn2)CC1)c1cccc(F)c1 ZINC000012436244 527461512 /nfs/dbraw/zinc/46/15/12/527461512.db2.gz PRPOKTBBIGITKV-UHFFFAOYSA-N 1 0 444.514 4.297 50 0 IIAARO Cn1ncc2c1nc(N1CCC([NH+]3CCCCC3)CC1)nc2Nc1cccc(Cl)c1 ZINC000021928977 527581420 /nfs/dbraw/zinc/58/14/20/527581420.db2.gz RHVYADWILVXTNR-UHFFFAOYSA-N 1 0 425.968 4.215 50 0 IIAARO O=C(NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1[nH]nc2c1COc1ccccc1-2 ZINC000015772910 527609435 /nfs/dbraw/zinc/60/94/35/527609435.db2.gz WKWPGGUBSOIZTK-UHFFFAOYSA-N 1 0 436.943 4.265 50 0 IIAARO O=C(NCCC[NH+]1CCCCC1)c1ccccc1NC(=O)c1ccccc1Br ZINC000012740907 527664462 /nfs/dbraw/zinc/66/44/62/527664462.db2.gz SSPPDYZGFOVAPR-UHFFFAOYSA-N 1 0 444.373 4.307 50 0 IIAARO C[N@@H+]1CCC[C@@H]1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 ZINC000002560260 555787678 /nfs/dbraw/zinc/78/76/78/555787678.db2.gz LBFDERUQORUFIN-QGZVFWFLSA-N 1 0 438.531 4.174 50 0 in-vivo IIAARO Cc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)CC1 ZINC000034676427 555794312 /nfs/dbraw/zinc/79/43/12/555794312.db2.gz UJAJOGVVEJGMHI-OAQYLSRUSA-N 1 0 431.502 4.441 50 0 IIAARO COc1c(C)cc([C@H]2CCc3nc(C(=O)NCCC[N@@H+]4CCCC[C@@H]4C)cn3C2)cc1C ZINC000034899264 555928919 /nfs/dbraw/zinc/92/89/19/555928919.db2.gz XKKFNCNJUALHDT-SFTDATJTSA-N 1 0 438.616 4.233 50 0 IIAARO CCc1ccc2nc(N3CCC(C(=O)NCCC[NH+]4CCCCCC4)CC3)sc2c1 ZINC000004757392 556009851 /nfs/dbraw/zinc/00/98/51/556009851.db2.gz AHVPJWCMLPVQBA-UHFFFAOYSA-N 1 0 428.646 4.457 50 0 IIAARO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013717784 556288339 /nfs/dbraw/zinc/28/83/39/556288339.db2.gz UORBBYPOOFXUSP-UHFFFAOYSA-N 1 0 435.915 4.449 50 0 IIAARO CCc1ccc([C@@H](CNC(=O)CCSCC(=O)Nc2ccc(C)cc2)[NH+](C)C)cc1 ZINC000032733294 556305678 /nfs/dbraw/zinc/30/56/78/556305678.db2.gz XGPPZKHZAMFKRM-JOCHJYFZSA-N 1 0 427.614 4.038 50 0 IIAARO COCCN(Cc1ccc(OC)c(OC)c1)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011818838 556360452 /nfs/dbraw/zinc/36/04/52/556360452.db2.gz FRMNMIDBGBERQY-QFIPXVFZSA-N 1 0 438.612 4.032 50 0 IIAARO COCCN(Cc1c(F)ccc(F)c1F)CC1CC[NH+](Cc2ccccc2OC)CC1 ZINC000011878516 556371011 /nfs/dbraw/zinc/37/10/11/556371011.db2.gz OBLPIXXRXGAVIX-UHFFFAOYSA-N 1 0 436.518 4.473 50 0 IIAARO O=C(Cc1ccc2c(c1)OCO2)N(Cc1cccnc1)C[C@@H]1CCC[N@@H+](C2CCCCC2)C1 ZINC000011933773 556377390 /nfs/dbraw/zinc/37/73/90/556377390.db2.gz BHOBKDNBDLHGAH-HSZRJFAPSA-N 1 0 449.595 4.426 50 0 IIAARO CCn1ccnc1CN(C)C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000011935423 556378258 /nfs/dbraw/zinc/37/82/58/556378258.db2.gz YKDIOQGZPRRANT-UHFFFAOYSA-N 1 0 446.595 4.261 50 0 IIAARO C[NH+]1CCN(c2nc(-c3cccs3)ccc2C(=O)NCc2cccc(Cl)c2)CC1 ZINC000011968291 556382094 /nfs/dbraw/zinc/38/20/94/556382094.db2.gz BHBDLTIOBWPTOZ-UHFFFAOYSA-N 1 0 426.973 4.145 50 0 IIAARO O=C(Nc1ccnn1C1CC[NH+](C2C3CC4CC(C3)CC2C4)CC1)c1ccc2c(c1)OCO2 ZINC000011997307 556384648 /nfs/dbraw/zinc/38/46/48/556384648.db2.gz LPLDZDCLTBZNLT-UHFFFAOYSA-N 1 0 448.567 4.326 50 0 IIAARO COc1ccc2cc(C[N@H+](C)Cc3cc(=O)n4cc(Br)ccc4n3)ccc2c1 ZINC000014200841 556391494 /nfs/dbraw/zinc/39/14/94/556391494.db2.gz PCACYGAXINZAQY-UHFFFAOYSA-N 1 0 438.325 4.251 50 0 IIAARO COc1ccc(C(=O)NC2CC2)cc1OC1CC[NH+]([C@@H](C)Cc2ccccc2F)CC1 ZINC000012049212 556391856 /nfs/dbraw/zinc/39/18/56/556391856.db2.gz FSGBZIBPXNYPOQ-KRWDZBQOSA-N 1 0 426.532 4.201 50 0 IIAARO COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3[NH2+]Cc2ccc(N3CCNC3=O)cc2)cc1 ZINC000014967897 556466097 /nfs/dbraw/zinc/46/60/97/556466097.db2.gz SBZKHGSOHIVORA-QHCPKHFHSA-N 1 0 445.567 4.214 50 0 IIAARO Cc1nn(-c2ccc(F)cc2)c(C)c1C[N@@H+]1CCC[C@@H](CNC(=O)c2cccs2)C1 ZINC000014976099 556468900 /nfs/dbraw/zinc/46/89/00/556468900.db2.gz OBJROZAXIRWESC-SFHVURJKSA-N 1 0 426.561 4.332 50 0 IIAARO COc1ccc([C@H]2CCCCC[N@@H+]2CC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1 ZINC000029156006 556468951 /nfs/dbraw/zinc/46/89/51/556468951.db2.gz YZBIHHBXEZEMGW-HSZRJFAPSA-N 1 0 438.568 4.214 50 0 IIAARO COCC(=O)N1CCC(Oc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000015003589 556480905 /nfs/dbraw/zinc/48/09/05/556480905.db2.gz KXJMWYXXMIHODU-UHFFFAOYSA-N 1 0 436.596 4.158 50 0 IIAARO O=C(NC[C@H]1CCC[N@@H+](C2CSCCSC2)C1)C1(c2ccc(Cl)cc2)CC1 ZINC000015067246 556493371 /nfs/dbraw/zinc/49/33/71/556493371.db2.gz FOCWQWKASVKLJA-MRXNPFEDSA-N 1 0 425.063 4.048 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+](Cc3cccc(Cl)c3)CC2)c(Cl)c1 ZINC000015069155 556494606 /nfs/dbraw/zinc/49/46/06/556494606.db2.gz JNAUUYFOKYEASP-UHFFFAOYSA-N 1 0 437.367 4.413 50 0 IIAARO O=C([C@H]([NH2+]C[C@H](c1c[nH]c2ccccc21)c1ccccc1)c1ccccc1)N1CCOCC1 ZINC000013163985 556495415 /nfs/dbraw/zinc/49/54/15/556495415.db2.gz GWXPYIKRYGCINP-RPLLCQBOSA-N 1 0 439.559 4.490 50 0 IIAARO Cc1ccc(-n2cc(C[NH2+]Cc3ccc(S(N)(=O)=O)cc3)c(-c3cccc(C)c3)n2)cc1 ZINC000015079946 556500817 /nfs/dbraw/zinc/50/08/17/556500817.db2.gz YSHXXAAOEIKERA-UHFFFAOYSA-N 1 0 446.576 4.093 50 0 IIAARO COc1cc(C(=O)NCCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)ccc1OCc1ccc(Cl)cc1 ZINC000032899233 556524895 /nfs/dbraw/zinc/52/48/95/556524895.db2.gz QDWMLDFRPUJHQS-HDICACEKSA-N 1 0 446.975 4.157 50 0 IIAARO CN(CCc1ccccn1)C(=O)CC[C@@H]1CCC[N@H+](Cc2ccccc2OC(F)F)C1 ZINC000013594287 556531689 /nfs/dbraw/zinc/53/16/89/556531689.db2.gz YUYJVZYZSCLFPA-IBGZPJMESA-N 1 0 431.527 4.376 50 0 IIAARO O=C(NCCc1ccccc1F)[C@@H]1C[C@H]([NH2+]Cc2ccc(F)cc2)CN1Cc1ccccc1 ZINC000032540673 556540512 /nfs/dbraw/zinc/54/05/12/556540512.db2.gz JDRPJXUQDMOAIS-AHWVRZQESA-N 1 0 449.545 4.056 50 0 IIAARO CCC[NH2+]CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 ZINC000015946531 556567337 /nfs/dbraw/zinc/56/73/37/556567337.db2.gz LEBKZQNTROAROC-UHFFFAOYSA-N 1 0 436.375 4.190 50 0 IIAARO C[N@H+](CCCNC(=O)CC1CCN(C(=O)c2ccccc2Cl)CC1)Cc1ccccc1 ZINC000032974450 556595571 /nfs/dbraw/zinc/59/55/71/556595571.db2.gz JWYLQIYCEDJVEQ-UHFFFAOYSA-N 1 0 442.003 4.221 50 0 IIAARO O=C(NCCC[NH+]1CCCCC1)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(Cl)cc1)O2 ZINC000032983593 556603459 /nfs/dbraw/zinc/60/34/59/556603459.db2.gz MHODAODDIWNLLI-JCMHNJIXSA-N 1 0 439.943 4.318 50 0 IIAARO COc1ccccc1-n1cc(C[NH2+][C@@H]2CCCN(c3ccc(C(F)(F)F)cn3)C2)cn1 ZINC000039541889 556629388 /nfs/dbraw/zinc/62/93/88/556629388.db2.gz ADMCPVXWVFUHIT-GOSISDBHSA-N 1 0 431.462 4.053 50 0 IIAARO O=C(CC[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1)N1CCN(c2ccccn2)CC1 ZINC000019110762 556700022 /nfs/dbraw/zinc/70/00/22/556700022.db2.gz FWAIJFONBIQHCY-HXUWFJFHSA-N 1 0 426.992 4.076 50 0 IIAARO O=C(CCc1nc2ccccc2s1)N1CCC[C@@H]([NH+]2CCN(c3ccccc3)CC2)C1 ZINC000055119413 556735322 /nfs/dbraw/zinc/73/53/22/556735322.db2.gz YGVKLWKHZQWFHX-OAQYLSRUSA-N 1 0 434.609 4.042 50 0 IIAARO CCCN(C(=O)C1CCN(C(=O)c2ccoc2)CC1)[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058266723 556776761 /nfs/dbraw/zinc/77/67/61/556776761.db2.gz SPVGHTUDFXCZAG-DEOSSOPVSA-N 1 0 437.584 4.035 50 0 IIAARO O=S(=O)(NC1CC[NH+](CCCSc2ccccc2Cl)CC1)c1ccccc1 ZINC000058392351 556784794 /nfs/dbraw/zinc/78/47/94/556784794.db2.gz BHCCLXWVLFABRS-UHFFFAOYSA-N 1 0 425.019 4.265 50 0 IIAARO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[NH2+]C(C)(C)c1ccc(Cl)cc1 ZINC000058393660 556785147 /nfs/dbraw/zinc/78/51/47/556785147.db2.gz MZMJQDXUOTUTKU-UHFFFAOYSA-N 1 0 449.020 4.375 50 0 IIAARO C[C@@H](CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)[N@@H+]1CCC[C@@H](C)C1 ZINC000058954913 556793425 /nfs/dbraw/zinc/79/34/25/556793425.db2.gz PKORKFLCUDXWMW-KGLIPLIRSA-N 1 0 428.886 4.395 50 0 IIAARO Cc1nc(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)cc(N2CCCCC2)[nH+]1 ZINC000065363933 556835448 /nfs/dbraw/zinc/83/54/48/556835448.db2.gz HATCBYQGMXFGRE-UHFFFAOYSA-N 1 0 430.556 4.283 50 0 IIAARO Clc1cccc(C[N@@H+]2CCC[C@@H](c3nc4c5cnn(-c6ccccc6)c5ncn4n3)C2)c1 ZINC000019639469 556836884 /nfs/dbraw/zinc/83/68/84/556836884.db2.gz VEGZBUVEJPFQCJ-GOSISDBHSA-N 1 0 443.942 4.496 50 0 IIAARO O=C(NCCC[NH+]1CCCC1)C1CCC(CNc2[nH]c(=S)nc3ccccc32)CC1 ZINC000004658068 556858237 /nfs/dbraw/zinc/85/82/37/556858237.db2.gz WEUORWAKTTZBMV-UHFFFAOYSA-N 1 0 427.618 4.113 50 0 IIAARO Cc1ccccc1NC(=O)Nc1ccnn1C1CC[NH+](Cc2cccc3c2OCO3)CC1 ZINC000019740400 556880368 /nfs/dbraw/zinc/88/03/68/556880368.db2.gz SELBNHKMIZURNK-UHFFFAOYSA-N 1 0 433.512 4.401 50 0 IIAARO CCC(=O)OC1(c2ccccc2)CC[NH+](CC[C@H]2CN(Cc3ccccc3)C(=O)O2)CC1 ZINC000071769272 556887750 /nfs/dbraw/zinc/88/77/50/556887750.db2.gz ORNVVZWQMWJHLG-QHCPKHFHSA-N 1 0 436.552 4.342 50 0 IIAARO Cc1cccc(CN2CC[N@@H+](Cc3ccc(N(C)c4ccccc4)cc3)C[C@@H]2CCO)n1 ZINC000019865858 556934490 /nfs/dbraw/zinc/93/44/90/556934490.db2.gz RVLIKOJDOZDJCK-MHZLTWQESA-N 1 0 430.596 4.227 50 0 IIAARO Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C[NH2+]CCC(=O)Nc1ccncc1 ZINC000097001937 557014020 /nfs/dbraw/zinc/01/40/20/557014020.db2.gz HPSGDKUXIYCKDH-UHFFFAOYSA-N 1 0 437.853 4.366 50 0 IIAARO CC[NH+]1CCN(Cc2nn(-c3cccc(C(F)(F)F)c3)c(N)c2-c2ccccc2)CC1 ZINC000022920630 557047346 /nfs/dbraw/zinc/04/73/46/557047346.db2.gz PIVZXSFDJXYCIU-UHFFFAOYSA-N 1 0 429.490 4.278 50 0 IIAARO C[C@@H]1CN(c2ccc(NC(=O)N(CCc3ccccc3)CC[NH+](C)C)cc2F)C[C@H](C)O1 ZINC000048278894 557057125 /nfs/dbraw/zinc/05/71/25/557057125.db2.gz FGDJXPIFSXWQOE-BGYRXZFFSA-N 1 0 442.579 4.078 50 0 IIAARO CC[N@@H+]1CCC[C@@H](N2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)C1 ZINC000023359879 557087666 /nfs/dbraw/zinc/08/76/66/557087666.db2.gz UUSXBMHOJNAKPE-HXUWFJFHSA-N 1 0 434.024 4.294 50 0 IIAARO O=C(CCc1nc(-c2ccccc2)no1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000023936319 557126494 /nfs/dbraw/zinc/12/64/94/557126494.db2.gz WGYXQLBLWQTAES-UHFFFAOYSA-N 1 0 426.520 4.167 50 0 IIAARO Cc1noc(C)c1S(=O)(=O)NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1 ZINC000024453078 557147475 /nfs/dbraw/zinc/14/74/75/557147475.db2.gz MVRCZMOZVYNTTB-UHFFFAOYSA-N 1 0 425.554 4.033 50 0 IIAARO C[C@@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1ccc(Cl)cc1 ZINC000024831545 557170593 /nfs/dbraw/zinc/17/05/93/557170593.db2.gz XEABMCAPZPLRPI-PXAZEXFGSA-N 1 0 425.838 4.297 50 0 IIAARO COc1ccc(C[N@H+](Cc2nn3c(nc(C)cc3=O)s2)[C@H](C)Cc2cccs2)cc1 ZINC000024893032 557177354 /nfs/dbraw/zinc/17/73/54/557177354.db2.gz GEHHJTGUWTZOEE-MRXNPFEDSA-N 1 0 440.594 4.163 50 0 IIAARO COc1ccccc1[C@@H](CNC(=O)c1ccc(NC(=O)c2ccco2)cc1)[NH+]1CCCC1 ZINC000018011588 557199652 /nfs/dbraw/zinc/19/96/52/557199652.db2.gz VPXLVBCCEVSBDG-OAQYLSRUSA-N 1 0 433.508 4.107 50 0 IIAARO O[C@]1(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)[C@H]4CCC2)C[NH+]2CCC1CC2 ZINC000085898408 557219930 /nfs/dbraw/zinc/21/99/30/557219930.db2.gz LBWDAHMLEQZIJM-XTEPFMGCSA-N 1 0 427.592 4.448 50 0 biogenic IIAARO O=C(NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)[C@@H]1CC(=O)N(C2CCCC2)C1 ZINC000026403493 557240737 /nfs/dbraw/zinc/24/07/37/557240737.db2.gz VFLITMSIVLVBAK-XMMPIXPASA-N 1 0 445.607 4.357 50 0 IIAARO CC1CC[NH+]([C@@H](CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c2cccs2)CC1 ZINC000018186160 557246611 /nfs/dbraw/zinc/24/66/11/557246611.db2.gz XIKGMFNBPMRQLN-NRFANRHFSA-N 1 0 425.598 4.007 50 0 IIAARO CCCOCCCNC(=O)c1cc(N2CC[NH+](Cc3ccccc3)CC2)nc2ccccc21 ZINC000023326969 557313194 /nfs/dbraw/zinc/31/31/94/557313194.db2.gz KKZJRQWZPNBXSO-UHFFFAOYSA-N 1 0 446.595 4.104 50 0 IIAARO CC(C)(C)c1ccc(C[NH+]2CCN(c3cc(-c4ccccc4)nc4ncnn43)CC2)cc1 ZINC000023449680 557356518 /nfs/dbraw/zinc/35/65/18/557356518.db2.gz IIYBPRIAHYEDME-UHFFFAOYSA-N 1 0 426.568 4.411 50 0 IIAARO CC(C)n1nccc1NC(=O)[C@@H](C)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023468046 557361571 /nfs/dbraw/zinc/36/15/71/557361571.db2.gz UPZLVSFFGZDKCL-OAQYLSRUSA-N 1 0 431.584 4.198 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000004882039 557401104 /nfs/dbraw/zinc/40/11/04/557401104.db2.gz HTWGFWIMQAVHLO-DQEYMECFSA-N 1 0 433.596 4.152 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000004882033 557401189 /nfs/dbraw/zinc/40/11/89/557401189.db2.gz HTWGFWIMQAVHLO-JWQCQUIFSA-N 1 0 433.596 4.152 50 0 IIAARO COCc1cc(C[N@@H+]2CC[C@]3(C2)CCCN(Cc2cc(OC)ccc2F)C3)ccc1OC ZINC000012072627 557526912 /nfs/dbraw/zinc/52/69/12/557526912.db2.gz ZHVHOCHPBYTTJM-AREMUKBSSA-N 1 0 442.575 4.477 50 0 IIAARO COC[C@@H](CCCNC(=O)OC(C)(C)C)[NH2+][C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1 ZINC000225633270 557754766 /nfs/dbraw/zinc/75/47/66/557754766.db2.gz NEGZSWKQGPVOFX-ZWKOTPCHSA-N 1 0 445.526 4.194 50 0 IIAARO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2ccc(C(=O)OC)cc2)CC1 ZINC000011843307 562979480 /nfs/dbraw/zinc/97/94/80/562979480.db2.gz AUXAXBSHUVEHHK-UHFFFAOYSA-N 1 0 425.525 4.088 50 0 IIAARO O=S(=O)(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(Cl)cc1C(F)(F)F ZINC000015336045 568758340 /nfs/dbraw/zinc/75/83/40/568758340.db2.gz DASQXBNIEAENOP-UHFFFAOYSA-N 1 0 432.895 4.433 50 0 IIAARO CC(C)[C@H]([NH2+]CC(=O)Nc1cc(S(C)(=O)=O)ccc1F)c1ccc(C(C)(C)C)cc1 ZINC000084456263 568798237 /nfs/dbraw/zinc/79/82/37/568798237.db2.gz YDXWPSWWGDKWFK-QFIPXVFZSA-N 1 0 434.577 4.452 50 0 IIAARO O=C(Nc1ccc(Br)cc1)c1cnn(-c2cccc(F)c2)c1C1CC[NH2+]CC1 ZINC000015727052 568812743 /nfs/dbraw/zinc/81/27/43/568812743.db2.gz UOXVARLJABIFNF-UHFFFAOYSA-N 1 0 443.320 4.493 50 0 IIAARO COC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCN(C(C)C)C2 ZINC000015823447 568840195 /nfs/dbraw/zinc/84/01/95/568840195.db2.gz CLPHPZTUMAJQEM-UHFFFAOYSA-N 1 0 437.359 4.316 50 0 IIAARO Cc1cccc2[nH]c(CN(C)Cc3cccc(OC[C@@H](O)C[NH+]4CCCCCC4)c3)nc21 ZINC000053537541 568877066 /nfs/dbraw/zinc/87/70/66/568877066.db2.gz PSCSLHSPMBDSSY-QFIPXVFZSA-N 1 0 436.600 4.119 50 0 IIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(OC)cc1 ZINC000011614726 568892268 /nfs/dbraw/zinc/89/22/68/568892268.db2.gz USZAQYQDNBMFDL-HSZRJFAPSA-N 1 0 434.536 4.387 50 0 IIAARO COc1cc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2)ccc1O ZINC000015969234 568894126 /nfs/dbraw/zinc/89/41/26/568894126.db2.gz BKGNLSHFTSZWQC-WDJPJFJCSA-N 1 0 444.959 4.361 50 0 biogenic IIAARO O=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NC[C@H](c1cccc(Cl)c1)[NH+]1CCCC1 ZINC000040090759 568896577 /nfs/dbraw/zinc/89/65/77/568896577.db2.gz QVRRSCUMVMNNNX-IYJBSMEOSA-N 1 0 437.971 4.199 50 0 IIAARO CCOc1ccccc1C(=O)NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000089270091 568909988 /nfs/dbraw/zinc/90/99/88/568909988.db2.gz FLZUEHKRUSYBLE-UHFFFAOYSA-N 1 0 435.490 4.046 50 0 IIAARO Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)[N@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)c1 ZINC000245312849 568914715 /nfs/dbraw/zinc/91/47/15/568914715.db2.gz XXAKPPYKBYUAGJ-GSPCLOLRSA-N 1 0 428.532 4.434 50 0 IIAARO Cc1ccc(-c2noc(CC[N@@H+](Cc3ccco3)C[C@H](O)COc3ccccc3)n2)cc1 ZINC000036147592 568962508 /nfs/dbraw/zinc/96/25/08/568962508.db2.gz SNXWKEXLHJSYGH-NRFANRHFSA-N 1 0 433.508 4.123 50 0 IIAARO CCC(CC)C(=O)N(CC[NH+](C)C)Cc1cc(NC(=O)C2CCCC2)ccc1N(C)C ZINC000006722971 568963354 /nfs/dbraw/zinc/96/33/54/568963354.db2.gz WLRQGRYOWDLFCU-UHFFFAOYSA-N 1 0 430.637 4.208 50 0 IIAARO CN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[NH+]2CCCCCC2)[C@@H]1c1cccs1 ZINC000006725284 568964516 /nfs/dbraw/zinc/96/45/16/568964516.db2.gz RUVHVXDLPJDDCY-YADHBBJMSA-N 1 0 425.598 4.041 50 0 IIAARO Cc1onc(-c2ccc(Br)s2)c1C(=O)NCCC[N@H+]1CCC[C@@H](C)C1 ZINC000064820223 568967044 /nfs/dbraw/zinc/96/70/44/568967044.db2.gz QXDGJTWLGHZQIB-GFCCVEGCSA-N 1 0 426.380 4.326 50 0 IIAARO COc1cccc(NC(=O)[C@H]2Cc3ccccc3N3CC[N@H+](Cc4ccc(F)cc4)C[C@@H]23)c1 ZINC000169677783 568989700 /nfs/dbraw/zinc/98/97/00/568989700.db2.gz HKHRVFDJYYDLOV-AHWVRZQESA-N 1 0 445.538 4.336 50 0 IIAARO Cc1nn(-c2ccc(C)c(C)c2)c2nc(C)c(CCC(=O)NCC[NH+]3CCCC3)c(C)c12 ZINC000006808959 568997883 /nfs/dbraw/zinc/99/78/83/568997883.db2.gz RARYICCNVADQGE-UHFFFAOYSA-N 1 0 433.600 4.107 50 0 IIAARO Cc1ccc(C)c(Cc2c(C)nc(C)nc2N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c1 ZINC000036340294 569078641 /nfs/dbraw/zinc/07/86/41/569078641.db2.gz HGNQYBXJEWPBFX-AREMUKBSSA-N 1 0 444.623 4.027 50 0 IIAARO COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)C[NH+]2CCC(C)CC2)c(OC)c1 ZINC000036343386 569080486 /nfs/dbraw/zinc/08/04/86/569080486.db2.gz KVGDPNNCHPOAFS-DEOSSOPVSA-N 1 0 435.568 4.422 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O)c1cccc(OC)c1 ZINC000036751127 569137616 /nfs/dbraw/zinc/13/76/16/569137616.db2.gz RFFVSTJUYKNPML-RPBOFIJWSA-N 1 0 435.568 4.159 50 0 IIAARO CC1CC[NH+]([C@@H](CNC(=O)c2ccc(-c3cccs3)[nH]c2=O)c2cccs2)CC1 ZINC000065589692 569139966 /nfs/dbraw/zinc/13/99/66/569139966.db2.gz YQQOUUPIUIEVMU-SFHVURJKSA-N 1 0 427.595 4.368 50 0 IIAARO O=C(NC[C@H]1CCC[N@H+](Cc2ccc(OC[C@@H]3CCCO3)cc2)C1)Nc1cccc(F)c1 ZINC000089779335 569162792 /nfs/dbraw/zinc/16/27/92/569162792.db2.gz BYCCIOMJJFAVHW-YKSBVNFPSA-N 1 0 441.547 4.417 50 0 IIAARO CCOc1ccc([N+]2=C3CCCCCN3C[C@@]2(O)c2ccc(Br)cc2)cc1 ZINC000016852094 569164961 /nfs/dbraw/zinc/16/49/61/569164961.db2.gz HOPXOGWVQMWURW-JOCHJYFZSA-N 1 0 430.366 4.498 50 0 IIAARO CC(C)(C)OC(=O)N1CC[C@H](CN2CCO[C@H](c3cccc(Br)c3)C2)C1 ZINC000170637847 569178421 /nfs/dbraw/zinc/17/84/21/569178421.db2.gz ARGICGFFXFBWSL-QAPCUYQASA-N 1 0 425.367 4.079 50 0 IIAARO CCCCn1c(CN(C)C[C@H]2CC[N@@H+](C(C)C)C2)cnc1S(=O)(=O)CCCC(C)C ZINC000019336754 569318574 /nfs/dbraw/zinc/31/85/74/569318574.db2.gz AOULSADADSVCAY-OAQYLSRUSA-N 1 0 440.698 4.055 50 0 IIAARO COc1ccc([C@H]2[C@@H](COC(=O)c3cc(N4CCOC4=O)ccc3F)CCC[N@@H+]2C)cc1 ZINC000078988995 569321484 /nfs/dbraw/zinc/32/14/84/569321484.db2.gz WNDXHJZUXMJBKW-VGSWGCGISA-N 1 0 442.487 4.031 50 0 IIAARO CO[C@H](C)c1nc(CN2CCC[N@H+](CCC(=O)Nc3cccc(Cl)c3)CC2)cs1 ZINC000079053168 569323552 /nfs/dbraw/zinc/32/35/52/569323552.db2.gz ZBKKSPNZLDLTIY-MRXNPFEDSA-N 1 0 437.009 4.040 50 0 IIAARO CCC(CC)(CC(=O)OC)[NH2+]CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000079068492 569324417 /nfs/dbraw/zinc/32/44/17/569324417.db2.gz YUKZCVIPEPYQGJ-INIZCTEOSA-N 1 0 433.599 4.199 50 0 IIAARO CC(C)[C@@H](CN(Cc1ccc(Cl)c(Cl)c1)c1nn2c(nccc2=O)s1)[NH+](C)C ZINC000079109174 569325978 /nfs/dbraw/zinc/32/59/78/569325978.db2.gz KDJASSDTQINHGU-MRXNPFEDSA-N 1 0 440.400 4.051 50 0 IIAARO Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC(CCC[NH+]2CCOCC2)CC1 ZINC000096003218 569379073 /nfs/dbraw/zinc/37/90/73/569379073.db2.gz MMVKERSDOLKLFR-UHFFFAOYSA-N 1 0 449.954 4.407 50 0 IIAARO CC[NH+](CC)CCOCCN(Cc1nnc(-c2ccccc2F)o1)Cc1ccccc1 ZINC000096010190 569379569 /nfs/dbraw/zinc/37/95/69/569379569.db2.gz TZZLRPXZQRPLKH-UHFFFAOYSA-N 1 0 426.536 4.236 50 0 IIAARO Cc1cccc(Cc2nc3cc(Cl)c(Cl)cc3n2CC(=O)NCC[NH+]2CCCC2)c1 ZINC000096294270 569391768 /nfs/dbraw/zinc/39/17/68/569391768.db2.gz ANLHTEGBYUZVLZ-UHFFFAOYSA-N 1 0 445.394 4.454 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2ncnc(N3CCCCC3)c2c1 ZINC000096399949 569400271 /nfs/dbraw/zinc/40/02/71/569400271.db2.gz GKJVYTVQTVXFNG-UHFFFAOYSA-N 1 0 429.568 4.015 50 0 IIAARO O=C(NCc1ccc(F)cc1)[C@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000096457210 569400781 /nfs/dbraw/zinc/40/07/81/569400781.db2.gz FUUKPPZRNLTKLV-AZGAKELHSA-N 1 0 447.529 4.144 50 0 IIAARO Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000057251282 569430168 /nfs/dbraw/zinc/43/01/68/569430168.db2.gz HPVPWTPSUNUINF-UHFFFAOYSA-N 1 0 444.604 4.444 50 0 IIAARO O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1C[N@@H+]1CCC[C@H]2CCCC[C@@H]21 ZINC000057536243 569439493 /nfs/dbraw/zinc/43/94/93/569439493.db2.gz ZFEWDPAJNNOVCY-RPWUZVMVSA-N 1 0 431.580 4.375 50 0 IIAARO C[NH+](C)CCCCCCCNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl ZINC000057991945 569444316 /nfs/dbraw/zinc/44/43/16/569444316.db2.gz CSOMRNIOAWYDAN-UHFFFAOYSA-N 1 0 431.890 4.224 50 0 IIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000008708628 569470656 /nfs/dbraw/zinc/47/06/56/569470656.db2.gz UIKKSJGJIQXFSD-UHFFFAOYSA-N 1 0 440.547 4.158 50 0 IIAARO O=C(C[N@@H+](Cc1ccc(F)cc1)C1CCCCC1)N1CCN(C(=O)c2cccs2)CC1 ZINC000008748388 569473219 /nfs/dbraw/zinc/47/32/19/569473219.db2.gz CVPUXMXKXTUBPQ-UHFFFAOYSA-N 1 0 443.588 4.007 50 0 IIAARO C[NH+](C)CCCN(C(=O)c1ccc(Cl)s1)c1nc2cc3c(cc2s1)OCCO3 ZINC000008768483 569474924 /nfs/dbraw/zinc/47/49/24/569474924.db2.gz FBQLILSQYSUTKP-UHFFFAOYSA-N 1 0 437.974 4.381 50 0 IIAARO Cc1occc1C(=O)Nc1cc(NC(=O)NC[C@@H](c2cccs2)[NH+](C)C)ccc1F ZINC000040105589 569488289 /nfs/dbraw/zinc/48/82/89/569488289.db2.gz IULLNGMAQNPOTI-SFHVURJKSA-N 1 0 430.505 4.465 50 0 IIAARO Cc1c(C)c(=O)oc2c(C)c(O[C@@H](C)C(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc12 ZINC000009046078 569498309 /nfs/dbraw/zinc/49/83/09/569498309.db2.gz UZYSMELWUJSWRN-FQEVSTJZSA-N 1 0 448.563 4.266 50 0 IIAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000009253112 569516144 /nfs/dbraw/zinc/51/61/44/569516144.db2.gz LNUJKABENAMCAO-UHFFFAOYSA-N 1 0 436.600 4.042 50 0 IIAARO COc1cccc2c1OC1(CC[NH+](C)CC1)N1N=C(c3ccccc3OC(F)F)C[C@@H]21 ZINC000009310975 569521807 /nfs/dbraw/zinc/52/18/07/569521807.db2.gz BSAGVDZCOCECHE-SFHVURJKSA-N 1 0 429.467 4.262 50 0 IIAARO COc1ccc2c(c1)oc1c(c2=O)[C@H](c2ccc(Cl)c(Cl)c2)N(CC[NH+](C)C)C1=O ZINC000009348179 569524451 /nfs/dbraw/zinc/52/44/51/569524451.db2.gz YBKSVOMXZOTJPU-IBGZPJMESA-N 1 0 447.318 4.215 50 0 IIAARO CCC[NH+]1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccc4c(c3)OCCO4)=NN12 ZINC000009360120 569525786 /nfs/dbraw/zinc/52/57/86/569525786.db2.gz ROEGVQQTARXSQJ-OAQYLSRUSA-N 1 0 449.551 4.212 50 0 IIAARO CCOC(=O)c1cccc(NC(=O)c2cc3cc4c5c(c3oc2=[NH2+])CCCN5CCC4)c1 ZINC000009495429 569541035 /nfs/dbraw/zinc/54/10/35/569541035.db2.gz JCGZMFVYVOXEOF-UHFFFAOYSA-N 1 0 431.492 4.040 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)c1ccccc1Cl ZINC000009536180 569545535 /nfs/dbraw/zinc/54/55/35/569545535.db2.gz XKKKPDRIWWKYJO-KUHUBIRLSA-N 1 0 430.936 4.264 50 0 IIAARO Cc1nn(-c2ccccc2)c2nc(C)cc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c12 ZINC000009610354 569552553 /nfs/dbraw/zinc/55/25/53/569552553.db2.gz KTDYOFAUZZVFTM-UHFFFAOYSA-N 1 0 439.563 4.432 50 0 IIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1nccnc1-c1nc2ccccc2s1 ZINC000009739232 569564940 /nfs/dbraw/zinc/56/49/40/569564940.db2.gz CPZNPCZENIAHMZ-UHFFFAOYSA-N 1 0 429.549 4.148 50 0 IIAARO COc1ccccc1Nc1c2cc(NC(=O)CN3CCOCC3)ccc2[nH+]c2c1CCCC2 ZINC000009777113 569567193 /nfs/dbraw/zinc/56/71/93/569567193.db2.gz KWZFDJSSDZHDEC-UHFFFAOYSA-N 1 0 446.551 4.137 50 0 IIAARO CCn1c(C[NH+]2CCCCCC2)nc2cc(NC(=O)COc3ccccc3OC)ccc21 ZINC000009942125 569574005 /nfs/dbraw/zinc/57/40/05/569574005.db2.gz ZVYVJONUIGRXOJ-UHFFFAOYSA-N 1 0 436.556 4.458 50 0 IIAARO CCOc1cccc2c1OC1(CC[NH+](CC)CC1)N1N=C(c3ccc4c(c3)OCO4)C[C@@H]21 ZINC000010214431 569579149 /nfs/dbraw/zinc/57/91/49/569579149.db2.gz OWMFLSPWXBAVAG-FQEVSTJZSA-N 1 0 435.524 4.170 50 0 IIAARO Cc1cc(C)n(CC[N@@H+]2CCCN(C(=O)C3(c4ccc(Cl)cc4)CCCC3)CC2)n1 ZINC000077196857 569586188 /nfs/dbraw/zinc/58/61/88/569586188.db2.gz PBCYRBNHZHNAAA-UHFFFAOYSA-N 1 0 429.008 4.200 50 0 IIAARO CC[NH+](CC)CCNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)CS2 ZINC000002458795 132254738 /nfs/dbraw/zinc/25/47/38/132254738.db2.gz YYFCSAQBUFVBHN-UHFFFAOYSA-N 1 0 425.598 4.014 50 0 IIAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)N[C@@H]3CCC[C@H](C)[C@@H]3C)cc12 ZINC000004907883 132274587 /nfs/dbraw/zinc/27/45/87/132274587.db2.gz WUHRWVTZXWAERM-DJPFJPOOSA-N 1 0 425.646 4.406 50 0 IIAARO CCC(CC)[NH+]1CCN(c2ccc3nc(C(=O)N[C@H]4CCc5ccccc54)ccc3n2)CC1 ZINC000009224658 132309773 /nfs/dbraw/zinc/30/97/73/132309773.db2.gz MFJWZUNQAZPCMO-QFIPXVFZSA-N 1 0 443.595 4.358 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)Cc3ccc(OCc4c(C)noc4C)cc3)cc2)CC1 ZINC000009876435 132330767 /nfs/dbraw/zinc/33/07/67/132330767.db2.gz CPEROQRCLAYGFT-UHFFFAOYSA-N 1 0 448.567 4.194 50 0 IIAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000009908008 132331601 /nfs/dbraw/zinc/33/16/01/132331601.db2.gz NVWYBWXSUMGMJB-UHFFFAOYSA-N 1 0 436.339 4.174 50 0 IIAARO Cc1cc(C)nc(SCc2ccccc2C(=O)Nc2ccccc2N2CC[NH+](C)CC2)n1 ZINC000009983125 132333470 /nfs/dbraw/zinc/33/34/70/132333470.db2.gz VNUXLFWTPXDOBU-UHFFFAOYSA-N 1 0 447.608 4.390 50 0 IIAARO O=C(c1cccs1)N1CCOc2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2C1 ZINC000011787101 132339680 /nfs/dbraw/zinc/33/96/80/132339680.db2.gz JEISBWNCXMMFAP-UHFFFAOYSA-N 1 0 433.577 4.105 50 0 IIAARO CCCCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](CC)CC2)cc1 ZINC000013838378 132354906 /nfs/dbraw/zinc/35/49/06/132354906.db2.gz SBZUDCXOWKVUGX-UHFFFAOYSA-N 1 0 439.556 4.046 50 0 IIAARO Brc1cccc(C[NH2+]Cc2cccn2-c2nnc(N3CCCCC3)s2)c1 ZINC000020576710 518220693 /nfs/dbraw/zinc/22/06/93/518220693.db2.gz CHWBKKZWAYKMAU-UHFFFAOYSA-N 1 0 432.391 4.371 50 0 IIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccccc4Cl)c(C)c32)CC1 ZINC000033048418 519861052 /nfs/dbraw/zinc/86/10/52/519861052.db2.gz VWIKTBLPQXUMHV-UHFFFAOYSA-N 1 0 429.977 4.437 50 0 IIAARO CCOC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 ZINC000012140158 520577854 /nfs/dbraw/zinc/57/78/54/520577854.db2.gz OQFBPFAKZYIRQI-ULCRDSCMSA-N 1 0 441.612 4.169 50 0 IIAARO C=C1C(NCCC[NH+]2CCC(Cc3ccccc3)CC2)=NS(=O)(=O)C1c1ccccc1 ZINC000020901137 520843156 /nfs/dbraw/zinc/84/31/56/520843156.db2.gz PIFYATHJAQUCNZ-UHFFFAOYSA-N 1 0 437.609 4.094 50 0 IIAARO CCC(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3cccn3-c3ccccn3)CC2)[C@H]1OC ZINC000012151830 521182872 /nfs/dbraw/zinc/18/28/72/521182872.db2.gz HJWBZSRCUSQUCN-FTJBHMTQSA-N 1 0 444.579 4.002 50 0 IIAARO CCC(CC)C(=O)N(CC[NH+](C)C)Cc1cc(NC(=O)c2cccs2)ccc1N(C)C ZINC000035947406 521483717 /nfs/dbraw/zinc/48/37/17/521483717.db2.gz LVGCQUPKLOWNNT-UHFFFAOYSA-N 1 0 444.645 4.393 50 0 IIAARO CCCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 ZINC000020678005 521629273 /nfs/dbraw/zinc/62/92/73/521629273.db2.gz IVGOGKFZKBTCHV-UHFFFAOYSA-N 1 0 439.991 4.490 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccccc3OCc3csc(C)n3)cc2)CC1 ZINC000009338638 521699495 /nfs/dbraw/zinc/69/94/95/521699495.db2.gz VUJHAAAIURIILO-UHFFFAOYSA-N 1 0 436.581 4.425 50 0 IIAARO CC[NH+]1CCN(c2ccccc2NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)CC1 ZINC000012549153 521699939 /nfs/dbraw/zinc/69/99/39/521699939.db2.gz RTQPFSSFQQWBRJ-UHFFFAOYSA-N 1 0 447.558 4.284 50 0 IIAARO CCN1[C@@H](c2ccc(Cl)cc2)[C@@H](C[NH2+]Cc2c(C)nc3sccn23)C[C@@]1(C)CO ZINC000020996783 521730281 /nfs/dbraw/zinc/73/02/81/521730281.db2.gz ZBDQJTUPFMVPFR-AGHHOFFYSA-N 1 0 433.021 4.281 50 0 IIAARO CCc1nc2sc(C(=O)NC[C@H](c3ccc(OC)cc3)[NH+]3CCCC3)c(C)c2c(C)n1 ZINC000012909079 522535202 /nfs/dbraw/zinc/53/52/02/522535202.db2.gz FQYSZQFDXXTZJS-LJQANCHMSA-N 1 0 438.597 4.446 50 0 IIAARO CCn1cc(C[NH+]2CCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)cn1 ZINC000012316745 523368413 /nfs/dbraw/zinc/36/84/13/523368413.db2.gz SJOLDLOIVRGCCX-UHFFFAOYSA-N 1 0 428.540 4.297 50 0 IIAARO COc1ccc(C(=O)N(CC2CCC2)C[C@H]2CCCO2)cc1OC1CC[NH+](C(C)C)CC1 ZINC000012193085 523612063 /nfs/dbraw/zinc/61/20/63/523612063.db2.gz QGRONJJNDQAYGH-HSZRJFAPSA-N 1 0 444.616 4.368 50 0 IIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccc(F)cc1)=N2 ZINC000035372785 523786553 /nfs/dbraw/zinc/78/65/53/523786553.db2.gz OZPFUEAWQIVNNS-UHFFFAOYSA-N 1 0 446.498 4.099 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+](C/C=C/c3ccc(F)cc3)CC2)c(Cl)c1 ZINC000012746932 523926461 /nfs/dbraw/zinc/92/64/61/523926461.db2.gz BQWLIMMRHHJFHW-NSCUHMNNSA-N 1 0 446.950 4.412 50 0 IIAARO COc1ccc(CC[N@@H+]2CCC[C@H](CN(C)Cc3nccn3-c3ccc(OC)cc3)C2)cc1 ZINC000012305550 523948911 /nfs/dbraw/zinc/94/89/11/523948911.db2.gz MSXOGDVODIPYEA-HSZRJFAPSA-N 1 0 448.611 4.276 50 0 IIAARO COc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3c[nH]c4ccccc34)C2)c(OC)c1 ZINC000012385840 524048195 /nfs/dbraw/zinc/04/81/95/524048195.db2.gz YXBWQODCFLSJOZ-LJQANCHMSA-N 1 0 435.568 4.494 50 0 IIAARO COc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3cccc(C(C)=O)c3)C2)c(OC)c1 ZINC000012716298 524048341 /nfs/dbraw/zinc/04/83/41/524048341.db2.gz VVQHLAYSHQSJDG-HXUWFJFHSA-N 1 0 438.568 4.215 50 0 IIAARO C[NH+](C)CCCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 ZINC000021172354 524058313 /nfs/dbraw/zinc/05/83/13/524058313.db2.gz AKMWKZILVJRKLO-MRXNPFEDSA-N 1 0 441.373 4.271 50 0 IIAARO COc1ccc(C[NH2+][C@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccccc3Cl)C2)c(C)c1C ZINC000020601573 524093602 /nfs/dbraw/zinc/09/36/02/524093602.db2.gz YHEHPXTXPRCTCF-GMAHTHKFSA-N 1 0 444.019 4.223 50 0 IIAARO Cc1cccc(-n2ncc(C(=O)Nc3c(F)c(F)cc(F)c3F)c2C2CC[NH2+]CC2)c1 ZINC000020940936 524147099 /nfs/dbraw/zinc/14/70/99/524147099.db2.gz YXJAKCZDUXHZJL-UHFFFAOYSA-N 1 0 432.421 4.456 50 0 IIAARO COc1ccccc1/C=C/C[NH+]1CCC(n2nccc2NC(=O)Cc2ccccc2)CC1 ZINC000012431201 524316093 /nfs/dbraw/zinc/31/60/93/524316093.db2.gz QXERPZFOQLSXCO-YRNVUSSQSA-N 1 0 430.552 4.423 50 0 IIAARO COc1ccccc1C[NH+]1CCC(CN(CC(C)C)C(=O)[C@@H]2Cc3ccccc3O2)CC1 ZINC000012592997 524446165 /nfs/dbraw/zinc/44/61/65/524446165.db2.gz WUDJIRMOJYPNGH-SANMLTNESA-N 1 0 436.596 4.396 50 0 IIAARO COc1ccccc1CN1C(=O)c2ccccc2[C@@H]1C(=O)NCCC[N@H+]1[C@H](C)CCC[C@@H]1C ZINC000020686625 524446709 /nfs/dbraw/zinc/44/67/09/524446709.db2.gz CWBVYSVMGATHOX-OHUGHZGNSA-N 1 0 449.595 4.162 50 0 IIAARO Cc1cc(C)n(-c2nc(C)cc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2)n1 ZINC000023006518 524497604 /nfs/dbraw/zinc/49/76/04/524497604.db2.gz QONLJYDHMFXIQB-UHFFFAOYSA-N 1 0 438.579 4.499 50 0 IIAARO Cc1cc(CNC(=O)c2cc(Cl)ccc2OC2CC[NH+](C3CCCC3)CC2)nn1C ZINC000012835223 524747177 /nfs/dbraw/zinc/74/71/77/524747177.db2.gz HGQVISVQUPDPDI-UHFFFAOYSA-N 1 0 430.980 4.098 50 0 IIAARO Cc1ccccc1-c1ccc(C[N@@H+]2CCC[C@H](n3cc(C(=O)N4CCCC4)nn3)C2)cc1 ZINC000012212438 525002492 /nfs/dbraw/zinc/00/24/92/525002492.db2.gz SDSAAMPKFKMNHO-QHCPKHFHSA-N 1 0 429.568 4.327 50 0 IIAARO C[C@@H]([NH2+]C[C@H](c1c[nH]c2ccccc21)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000012862721 525495807 /nfs/dbraw/zinc/49/58/07/525495807.db2.gz GVUBDKKNTWIWLF-GCJKJVERSA-N 1 0 441.531 4.323 50 0 IIAARO Cc1nn(Cc2ccc(C)cc2)c(Cl)c1C[NH2+]C[C@@H](c1cccs1)N1CCOCC1 ZINC000023257819 526289362 /nfs/dbraw/zinc/28/93/62/526289362.db2.gz ZYLZTGHAYLFHOJ-NRFANRHFSA-N 1 0 445.032 4.426 50 0 IIAARO Cc1nn(Cc2ccc(C)cc2)c(Cl)c1C[NH2+]C[C@H](c1cccs1)N1CCOCC1 ZINC000023257816 526289727 /nfs/dbraw/zinc/28/97/27/526289727.db2.gz ZYLZTGHAYLFHOJ-OAQYLSRUSA-N 1 0 445.032 4.426 50 0 IIAARO O=C(NCC[NH+]1CCCCCC1)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(Cl)cc1)O2 ZINC000032983611 526309528 /nfs/dbraw/zinc/30/95/28/526309528.db2.gz GHCXLNAQYLCPJT-JCMHNJIXSA-N 1 0 439.943 4.318 50 0 IIAARO O=C(CC[C@@H]1CCC[N@H+](CCCc2ccccc2)C1)N1CCN(Cc2ccccc2)CC1 ZINC000020450821 526554133 /nfs/dbraw/zinc/55/41/33/526554133.db2.gz GYOBSGHUCWVBFJ-MHZLTWQESA-N 1 0 433.640 4.456 50 0 IIAARO O=C(c1cc(C2CC2)on1)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012467943 526602546 /nfs/dbraw/zinc/60/25/46/526602546.db2.gz ZCPWJGMZOXQEKA-NRFANRHFSA-N 1 0 441.547 4.225 50 0 IIAARO O=C(NCc1cc(F)ccc1F)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012297415 526642281 /nfs/dbraw/zinc/64/22/81/526642281.db2.gz MGIKKKLVNJYGEP-UHFFFAOYSA-N 1 0 437.490 4.333 50 0 IIAARO O=C(c1cccc2ccccc21)N1CCC([NH+]2CCC(C(=O)N3CCCCC3)CC2)CC1 ZINC000034912190 526785966 /nfs/dbraw/zinc/78/59/66/526785966.db2.gz XYZYOYDANLMEMM-UHFFFAOYSA-N 1 0 433.596 4.169 50 0 IIAARO O=C(COc1ccc(-c2ncccn2)cc1C[NH+]1CCCCCC1)NCc1cccc(F)c1 ZINC000015003892 526945400 /nfs/dbraw/zinc/94/54/00/526945400.db2.gz GHODCEVBISPEGP-UHFFFAOYSA-N 1 0 448.542 4.354 50 0 IIAARO O=C(CSc1ncc(C(F)(F)F)cc1Cl)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012765133 527068137 /nfs/dbraw/zinc/06/81/37/527068137.db2.gz JEPINZTXJNGTAZ-OAHLLOKOSA-N 1 0 429.895 4.237 50 0 IIAARO Cn1cc(C[NH+]2CCC(N3CCOCC3)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1 ZINC000091691018 527197352 /nfs/dbraw/zinc/19/73/52/527197352.db2.gz LCFXLUBLFHSLNN-UHFFFAOYSA-N 1 0 432.568 4.176 50 0 IIAARO O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCC[N@@H+](C2CSCCSC2)C1 ZINC000012304218 527433317 /nfs/dbraw/zinc/43/33/17/527433317.db2.gz VFQDVWHRCKPIHH-QGZVFWFLSA-N 1 0 429.611 4.373 50 0 IIAARO O=C(NCCC[NH+]1CCCCC1)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)O2 ZINC000032983997 527664868 /nfs/dbraw/zinc/66/48/68/527664868.db2.gz FTWJOLONAWPODZ-PXLXIMEGSA-N 1 0 439.943 4.318 50 0 IIAARO FC(F)(F)c1cccc(N2CCN([C@@H]3CCC[N@H+](Cc4ccc5nonc5c4)C3)CC2)c1 ZINC000020907222 527685591 /nfs/dbraw/zinc/68/55/91/527685591.db2.gz CPMNBWAOYAQANL-HXUWFJFHSA-N 1 0 445.489 4.028 50 0 IIAARO CC[NH+](CC)CCOc1c2sc3nc4n(c(=O)c3c2ccc1Br)CCC4 ZINC000000754186 555553818 /nfs/dbraw/zinc/55/38/18/555553818.db2.gz HAWDMZQCZLHMNL-UHFFFAOYSA-N 1 0 436.375 4.041 50 0 IIAARO C/C=C/c1ccc(OC[C@H](O)C[N@@H+](C)Cc2ccc(OC(F)F)c(OC)c2)c(OC)c1 ZINC000009585704 555591737 /nfs/dbraw/zinc/59/17/37/555591737.db2.gz ZYMYUMITYWHVDK-DUMMIQTOSA-N 1 0 437.483 4.210 50 0 IIAARO Cc1ccccc1N1CC[NH+]([C@H]2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)CC1 ZINC000034676428 555794713 /nfs/dbraw/zinc/79/47/13/555794713.db2.gz UJAJOGVVEJGMHI-NRFANRHFSA-N 1 0 431.502 4.441 50 0 IIAARO O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[C@@H](c2ccccc2)C[N@H+](Cc2ccccc2)C1 ZINC000034711098 555824117 /nfs/dbraw/zinc/82/41/17/555824117.db2.gz CDVZHNAGNRTIEH-RPWUZVMVSA-N 1 0 428.532 4.337 50 0 IIAARO COc1ccc([C@H]2C[N@H+](Cc3cccn3C)C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699351 555832073 /nfs/dbraw/zinc/83/20/73/555832073.db2.gz WATQNWWNWFVCAS-YIXXDRMTSA-N 1 0 449.570 4.437 50 0 IIAARO COCC(=O)N(CC(C)C)C[C@@H]1C[N@H+](Cc2sccc2C)C[C@H]1c1cccc(OC)c1 ZINC000034740343 555883637 /nfs/dbraw/zinc/88/36/37/555883637.db2.gz YVUQNKYKMZJWHZ-GMAHTHKFSA-N 1 0 444.641 4.412 50 0 IIAARO Cc1nn(-c2ccccc2)c(N2CC[NH+](C)CC2)c1CN(CCC(C)C)C(=O)C(C)(C)C ZINC000034834613 555913832 /nfs/dbraw/zinc/91/38/32/555913832.db2.gz ZCMDOBLBTJRSJR-UHFFFAOYSA-N 1 0 439.648 4.353 50 0 IIAARO CCCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)[C@@H](C)CC ZINC000034834907 555913863 /nfs/dbraw/zinc/91/38/63/555913863.db2.gz ZQJZKYCDMZQAPN-FQEVSTJZSA-N 1 0 425.621 4.250 50 0 IIAARO O=C(c1ccc2ccccc2c1)N1CCC([NH+]2CCC(C(=O)N3CCCCC3)CC2)CC1 ZINC000034912191 555934167 /nfs/dbraw/zinc/93/41/67/555934167.db2.gz HNFJDUVUTKEQSZ-UHFFFAOYSA-N 1 0 433.596 4.169 50 0 IIAARO C[C@H]1C[C@H](N2CCN(Cc3ccc(Br)cn3)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000097377125 556132134 /nfs/dbraw/zinc/13/21/34/556132134.db2.gz RZZYJTLEPWZAAW-WMZHIEFXSA-N 1 0 443.433 4.015 50 0 IIAARO COc1ccc2c(c1)oc1c(c2=O)[C@H](c2ccc(C(C)(C)C)cc2)N(CC[NH+](C)C)C1=O ZINC000009252978 556267405 /nfs/dbraw/zinc/26/74/05/556267405.db2.gz VCJMOFYHLNOTQR-QFIPXVFZSA-N 1 0 434.536 4.206 50 0 IIAARO CC[NH+]1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccncc3)=NN12 ZINC000013750508 556298986 /nfs/dbraw/zinc/29/89/86/556298986.db2.gz OKCFVPQCQWMFKB-IBGZPJMESA-N 1 0 427.346 4.200 50 0 IIAARO CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NCCC[N@@H+]2CCC[C@H](C)C2)c1C ZINC000009830260 556310400 /nfs/dbraw/zinc/31/04/00/556310400.db2.gz FBNGCIPQCXPZJX-IBGZPJMESA-N 1 0 439.600 4.187 50 0 IIAARO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@@H]1c1ccccc1)c1ccccc1 ZINC000013941828 556338878 /nfs/dbraw/zinc/33/88/78/556338878.db2.gz NLVWPVWDPAJGIL-IQUGWNQFSA-O 1 0 439.322 4.010 50 0 IIAARO COc1ccc(CN(C)C[C@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)c(OC)c1OC ZINC000011698552 556346827 /nfs/dbraw/zinc/34/68/27/556346827.db2.gz RXAMPQMIJXZLCC-HXUWFJFHSA-N 1 0 430.564 4.238 50 0 IIAARO Cc1c(Nc2ccc(C[NH2+]C[C@@H](c3ccco3)N(C)C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000022925207 556348148 /nfs/dbraw/zinc/34/81/48/556348148.db2.gz XMXPSYSDLCEOEW-QHCPKHFHSA-N 1 0 445.567 4.214 50 0 IIAARO CCCn1ncc(C[NH+]2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)c1C ZINC000011765295 556349671 /nfs/dbraw/zinc/34/96/71/556349671.db2.gz DREDZETVZGEPLX-UHFFFAOYSA-N 1 0 434.588 4.206 50 0 IIAARO CC(C)Oc1cccc(C(=O)[C@H]2CCC[N@H+](Cc3cn(CC(N)=O)c4ccccc34)C2)c1 ZINC000011817446 556359991 /nfs/dbraw/zinc/35/99/91/556359991.db2.gz MHQKFKXPZLTYQA-FQEVSTJZSA-N 1 0 433.552 4.009 50 0 IIAARO CCOc1ccccc1C[NH+]1CCC(Oc2ccc(C(=O)NCCOC)cc2Cl)CC1 ZINC000011879547 556371742 /nfs/dbraw/zinc/37/17/42/556371742.db2.gz XGHLBQANFUMPSU-UHFFFAOYSA-N 1 0 446.975 4.158 50 0 IIAARO CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000011909254 556374284 /nfs/dbraw/zinc/37/42/84/556374284.db2.gz BDDSGTDHYMFSNP-VWLOTQADSA-N 1 0 434.559 4.155 50 0 IIAARO COc1cccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCC[C@H](CN3CCCC3=O)C2)c1 ZINC000011955783 556380740 /nfs/dbraw/zinc/38/07/40/556380740.db2.gz VNDCFUXOEGBJQM-NRFANRHFSA-N 1 0 444.579 4.382 50 0 IIAARO COc1ccc(/C=C/C(=O)NC[C@H]2CCC3(CC[NH+](CCCc4ccccc4)CC3)O2)cc1 ZINC000012050604 556392168 /nfs/dbraw/zinc/39/21/68/556392168.db2.gz YSQUYYXMBAXAIO-LECAJKHHSA-N 1 0 448.607 4.471 50 0 IIAARO CCOC(=O)C1(Cc2ccccc2Cl)CC[NH+](Cc2ccc(OCCO)cc2)CC1 ZINC000012055119 556393904 /nfs/dbraw/zinc/39/39/04/556393904.db2.gz NPXXSWQVGCHAHD-UHFFFAOYSA-N 1 0 431.960 4.099 50 0 IIAARO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)N(C)[C@@H](C)c2ccon2)c1 ZINC000012074649 556397167 /nfs/dbraw/zinc/39/71/67/556397167.db2.gz SALFAKUFGNXYCV-KRWDZBQOSA-N 1 0 427.545 4.302 50 0 IIAARO O=C(Cc1cccc(Cl)c1)Nc1ccc(N2CCC([NH2+]CCc3cnccn3)CC2)cc1 ZINC000012150094 556402460 /nfs/dbraw/zinc/40/24/60/556402460.db2.gz VPZQEHPZHKXEIL-UHFFFAOYSA-N 1 0 449.986 4.112 50 0 IIAARO CCN(CC)C(=O)c1cccc(NC(=O)C[NH2+][C@@H](C)c2ccc(Br)cc2)c1 ZINC000012991794 556428630 /nfs/dbraw/zinc/42/86/30/556428630.db2.gz JVAPCHFFZRZXNV-HNNXBMFYSA-N 1 0 432.362 4.220 50 0 IIAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O ZINC000012991116 556428739 /nfs/dbraw/zinc/42/87/39/556428739.db2.gz SXPLCCWEQQFEMC-UPVQGACJSA-N 1 0 430.504 4.301 50 0 IIAARO CCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+](C1CCSCC1)CC2 ZINC000014733206 556437498 /nfs/dbraw/zinc/43/74/98/556437498.db2.gz AYFUHXAXCFSYOT-UHFFFAOYSA-N 1 0 437.609 4.354 50 0 IIAARO CCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+](Cc1ccc(O)cc1)CC2 ZINC000014752975 556444045 /nfs/dbraw/zinc/44/40/45/556444045.db2.gz YDGMKXGBDHJPDP-UHFFFAOYSA-N 1 0 443.547 4.364 50 0 IIAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccccc2)CCO3)C1 ZINC000014958908 556463495 /nfs/dbraw/zinc/46/34/95/556463495.db2.gz RBICZGAHVDWGTG-XMMPIXPASA-N 1 0 435.612 4.162 50 0 IIAARO CCn1nc(C)cc1C(=O)N(Cc1cccnc1)CC1CC[NH+](Cc2ccccc2C)CC1 ZINC000014980057 556470153 /nfs/dbraw/zinc/47/01/53/556470153.db2.gz FTGMUVOZLIGVBY-UHFFFAOYSA-N 1 0 445.611 4.469 50 0 IIAARO C[N@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)[C@H]1CCCc2ccccc21 ZINC000013117910 556471098 /nfs/dbraw/zinc/47/10/98/556471098.db2.gz RDQPKEVCDRGJSB-IBGZPJMESA-N 1 0 429.446 4.234 50 0 IIAARO C[N@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)[C@H]1CCc2ccccc21 ZINC000029482791 556476515 /nfs/dbraw/zinc/47/65/15/556476515.db2.gz OXZLGLBECGVQNC-FQEVSTJZSA-N 1 0 433.474 4.100 50 0 IIAARO CC[N@@H+]1CCC[C@@H]1CNc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c21 ZINC000013134863 556482964 /nfs/dbraw/zinc/48/29/64/556482964.db2.gz RCEUGFHXENKGFA-LJQANCHMSA-N 1 0 437.613 4.087 50 0 IIAARO COc1cc2c(cc1OC)C[N@H+](C[C@H](O)COC(c1ccccc1)c1ccccc1)CC2 ZINC000013147994 556489377 /nfs/dbraw/zinc/48/93/77/556489377.db2.gz KQJMRZOIRHOQNU-DEOSSOPVSA-N 1 0 433.548 4.229 50 0 IIAARO COC(=O)c1ccccc1C(=O)N(C)C[C@@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1 ZINC000015068127 556493844 /nfs/dbraw/zinc/49/38/44/556493844.db2.gz KIVLDCJOCHPCRW-IBGZPJMESA-N 1 0 428.960 4.153 50 0 IIAARO Cc1noc(C)c1CC(=O)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2C)CC1 ZINC000015074287 556498153 /nfs/dbraw/zinc/49/81/53/556498153.db2.gz BAXOBHCZGMRCHK-DEOSSOPVSA-N 1 0 439.600 4.062 50 0 IIAARO COc1ccc(C(=O)N(C[C@@H]2CCCO2)CC2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000015078470 556499929 /nfs/dbraw/zinc/49/99/29/556499929.db2.gz OZKKHRYQHHDOJK-DEOSSOPVSA-N 1 0 440.559 4.368 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](C(C)C)[NH2+][C@]12C(=O)Nc1c2cccc1Cl ZINC000013592269 556530346 /nfs/dbraw/zinc/53/03/46/556530346.db2.gz KSMUUSWQCYHCEL-YGHRGLEHSA-N 1 0 448.350 4.422 50 0 IIAARO CCc1nnc2c(NCCC[N@@H+]3CCN(c4cccc(C)c4)[C@H](C)C3)nc3ccccc3n12 ZINC000036370585 556597219 /nfs/dbraw/zinc/59/72/19/556597219.db2.gz TYMWHFTVRWQVGA-HXUWFJFHSA-N 1 0 443.599 4.161 50 0 IIAARO C[C@H](CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)O2)[NH+]1CCCC1 ZINC000032983920 556602835 /nfs/dbraw/zinc/60/28/35/556602835.db2.gz CORMPRMNKLWBSE-GRVPHDJPSA-N 1 0 439.943 4.316 50 0 IIAARO CCCOc1ccc([C@H](C)NC(=O)C[NH2+]CCOc2ccccc2F)cc1OCCC ZINC000016695485 556628593 /nfs/dbraw/zinc/62/85/93/556628593.db2.gz QGDPUJULVQHBHJ-SFHVURJKSA-N 1 0 432.536 4.249 50 0 IIAARO Cc1ccc(CN(C(=O)c2cccc(F)c2)c2ccc(CC(=O)NCC[NH+](C)C)cc2)cc1 ZINC000037556447 556644925 /nfs/dbraw/zinc/64/49/25/556644925.db2.gz BGXYVGIMXCPPDJ-UHFFFAOYSA-N 1 0 447.554 4.201 50 0 IIAARO Cc1ccc(NC(=O)NCc2ccccc2C[NH+]2CCC(O)CC2)c(Br)c1 ZINC000072314276 556697086 /nfs/dbraw/zinc/69/70/86/556697086.db2.gz IKNICILNXSGQQV-UHFFFAOYSA-N 1 0 432.362 4.036 50 0 IIAARO COc1ccc(CC[N@H+](C)[C@H]2CCCN(Cc3c(C)nn(C(C)C)c3C)C2)cc1OC ZINC000019336285 556738520 /nfs/dbraw/zinc/73/85/20/556738520.db2.gz RHRYVKJUMLHBML-QFIPXVFZSA-N 1 0 428.621 4.237 50 0 IIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(F)cc4C)c(C)c32)CC1 ZINC000033048466 556744943 /nfs/dbraw/zinc/74/49/43/556744943.db2.gz UOTXJOHAMBNSQX-UHFFFAOYSA-N 1 0 427.549 4.232 50 0 IIAARO COc1ccc(NC(=O)N2CCC[C@@H]([NH+]3CCCC3)C2)cc1NC(=O)c1cccc(F)c1 ZINC000058210525 556771867 /nfs/dbraw/zinc/77/18/67/556771867.db2.gz NRGDRMUMSNNDII-HXUWFJFHSA-N 1 0 440.519 4.179 50 0 IIAARO Cc1ccccc1C(=O)NCCC(=O)N1CCC[C@@H]1[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058247315 556775504 /nfs/dbraw/zinc/77/55/04/556775504.db2.gz YHGUMOYCEQJFHK-ILBGXUMGSA-N 1 0 433.596 4.018 50 0 IIAARO O=C(CSc1nnc(-c2c[nH]c3ccccc32)o1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000011192524 556796653 /nfs/dbraw/zinc/79/66/53/556796653.db2.gz ZABZDRILZWSPOJ-UHFFFAOYSA-N 1 0 447.564 4.091 50 0 IIAARO COc1ccc(C[NH2+]C[C@H](CO)[C@@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC ZINC000004831855 556823313 /nfs/dbraw/zinc/82/33/13/556823313.db2.gz VEUHOUAMXIFPBM-ATIYNZHBSA-N 1 0 427.585 4.220 50 0 IIAARO COc1ccc(NC(=O)N2CCN(c3cc(C)[nH+]c(NC4CCCCC4)n3)CC2)c(C)c1 ZINC000065362114 556834051 /nfs/dbraw/zinc/83/40/51/556834051.db2.gz RGWVWPGTPLHVCQ-UHFFFAOYSA-N 1 0 438.576 4.201 50 0 IIAARO Cc1cc(C[NH+]2CCSCC2)ccc1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1 ZINC000062580060 556835416 /nfs/dbraw/zinc/83/54/16/556835416.db2.gz RAEVATFDUZGPNC-JOCHJYFZSA-N 1 0 426.582 4.354 50 0 IIAARO COCc1ncc(C[N@@H+]2CC[C@H](c3ccnc(-c4ccc(-c5cc[nH]n5)cc4)c3)C2)cn1 ZINC000065409596 556836099 /nfs/dbraw/zinc/83/60/99/556836099.db2.gz GLDKBGVCNCKRTI-QFIPXVFZSA-N 1 0 426.524 4.065 50 0 IIAARO O=C(CCc1ccccc1F)N1CCC[C@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000067880238 556847715 /nfs/dbraw/zinc/84/77/15/556847715.db2.gz MJRDYJCLJLAIEW-QFIPXVFZSA-N 1 0 429.967 4.225 50 0 IIAARO Cc1cccc(N2C(=O)C[C@@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 ZINC000019720825 556876333 /nfs/dbraw/zinc/87/63/33/556876333.db2.gz JFBDIJNKUFHCEH-RUZDIDTESA-N 1 0 439.559 4.034 50 0 IIAARO O=C(Nc1ccc(-n2cccn2)cc1)C1CC[NH+](Cc2cnn(-c3cccc(F)c3)c2)CC1 ZINC000019731728 556876706 /nfs/dbraw/zinc/87/67/06/556876706.db2.gz XQCDDJGYBVGZJE-UHFFFAOYSA-N 1 0 444.514 4.048 50 0 IIAARO COc1cccc(CN(C)N2c3ccccc3[C@@](CC[NH+](C)C)(c3ccccc3)C2=O)c1 ZINC000071767365 556887499 /nfs/dbraw/zinc/88/74/99/556887499.db2.gz UMHDBQCLOXQIBK-HHHXNRCGSA-N 1 0 429.564 4.327 50 0 IIAARO Cc1cc(NC(=O)CC[NH+]2CCN(C/C=C/c3ccccc3)CC2)ccc1Br ZINC000019853499 556931203 /nfs/dbraw/zinc/93/12/03/556931203.db2.gz JRETUHZRKDIGLD-VMPITWQZSA-N 1 0 442.401 4.417 50 0 IIAARO CCOc1ccc(CN2CC[NH+](C[C@@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000019891734 556939452 /nfs/dbraw/zinc/93/94/52/556939452.db2.gz OXQRYRABXLSCLE-HSZRJFAPSA-N 1 0 443.591 4.372 50 0 IIAARO COc1cc2cc(C[N@@H+]3CCC[C@H]3C(N)=O)c(-c3cccc(Cl)c3)nc2cc1OC ZINC000072481403 556973655 /nfs/dbraw/zinc/97/36/55/556973655.db2.gz HTRITWSIFFUKIG-IBGZPJMESA-N 1 0 425.916 4.022 50 0 IIAARO COC(=O)c1ccc(C[N@@H+]2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)cc1 ZINC000020385640 557012401 /nfs/dbraw/zinc/01/24/01/557012401.db2.gz SWNVBMMLMFOXKX-NRFANRHFSA-N 1 0 436.581 4.274 50 0 IIAARO CC[NH+](CC)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2c(cc(F)cc2F)s1 ZINC000013958430 557014889 /nfs/dbraw/zinc/01/48/89/557014889.db2.gz TYTZYUBKEOUVLM-GOSISDBHSA-N 1 0 447.507 4.089 50 0 IIAARO Cc1cccn2c(=O)cc(C[N@@H+](C)[C@@H](C)c3cccc(NC(=O)c4ccccc4)c3)nc12 ZINC000022969717 557055190 /nfs/dbraw/zinc/05/51/90/557055190.db2.gz ILIWKDIWZNFNPE-IBGZPJMESA-N 1 0 426.520 4.448 50 0 IIAARO CCN(CC)C(=O)[C@H]1CCC[N@@H+]([C@H]2CCC(=O)N(Cc3ccc4ccccc4c3)CC2)C1 ZINC000023145451 557068230 /nfs/dbraw/zinc/06/82/30/557068230.db2.gz WAUKMIDDXCQJPJ-DQEYMECFSA-N 1 0 435.612 4.301 50 0 IIAARO CCN(CC)C(=O)[C@@H]1CCC[N@@H+]([C@H]2CCC(=O)N(Cc3ccc4ccccc4c3)CC2)C1 ZINC000023145448 557068274 /nfs/dbraw/zinc/06/82/74/557068274.db2.gz WAUKMIDDXCQJPJ-RPBOFIJWSA-N 1 0 435.612 4.301 50 0 IIAARO O=C(c1ccc2c3c(cccc31)CC2)[C@H]1CCC[N@H+](Cc2cnc(N3CCOCC3)s2)C1 ZINC000023339700 557085553 /nfs/dbraw/zinc/08/55/53/557085553.db2.gz LBSKZTXUDXMPBZ-FQEVSTJZSA-N 1 0 447.604 4.326 50 0 IIAARO CC[C@H](C)[C@@H](NC(=O)C1CCC(C)CC1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000004778587 557112662 /nfs/dbraw/zinc/11/26/62/557112662.db2.gz SNJNEGRMALSFKO-MQOLZXHDSA-N 1 0 427.633 4.124 50 0 IIAARO CC(C)C[C@@H](NC(=O)C1CCC(C)CC1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000004778566 557112757 /nfs/dbraw/zinc/11/27/57/557112757.db2.gz VZCRDVGYLXFPLU-LLAFXHEGSA-N 1 0 427.633 4.124 50 0 IIAARO CC[NH+](CC)[C@@H](CNC(=O)CSc1nnc(NCc2ccccc2)s1)c1ccco1 ZINC000024852334 557174283 /nfs/dbraw/zinc/17/42/83/557174283.db2.gz WHNMMTMSRPKPBF-KRWDZBQOSA-N 1 0 445.614 4.035 50 0 IIAARO COc1ccccc1[C@H](CNC(=O)C1CCN(c2nc3ccccc3o2)CC1)[NH+]1CCCC1 ZINC000011603401 557208067 /nfs/dbraw/zinc/20/80/67/557208067.db2.gz PLVAQSVGZSDUGT-QFIPXVFZSA-N 1 0 448.567 4.006 50 0 IIAARO COc1ccccc1[C@H]1c2c(oc3cc(C)c(Cl)cc3c2=O)C(=O)N1CCC[NH+](C)C ZINC000011614610 557209870 /nfs/dbraw/zinc/20/98/70/557209870.db2.gz SNNLRRZWKAUOJQ-NRFANRHFSA-N 1 0 440.927 4.260 50 0 IIAARO O=C([C@@H](c1ccccc1)[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCCCC1 ZINC000014077706 557300533 /nfs/dbraw/zinc/30/05/33/557300533.db2.gz GNSOOBUSHOLPIK-JOCHJYFZSA-N 1 0 446.517 4.366 50 0 IIAARO COc1ccc(-c2cnc3ncnn3c2N2CC[NH+](Cc3c(C)cc(C)cc3C)CC2)cc1 ZINC000023461130 557360944 /nfs/dbraw/zinc/36/09/44/557360944.db2.gz FVNUXHNCBVOEBJ-UHFFFAOYSA-N 1 0 442.567 4.047 50 0 IIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(NC(=O)c4ccco4)s3)cc2C)CC1 ZINC000023700984 557371850 /nfs/dbraw/zinc/37/18/50/557371850.db2.gz YWQIZRTXOAXIPQ-UHFFFAOYSA-N 1 0 438.553 4.296 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000004882034 557401200 /nfs/dbraw/zinc/40/12/00/557401200.db2.gz HTWGFWIMQAVHLO-LOSJGSFVSA-N 1 0 433.596 4.152 50 0 IIAARO COCCN(C[C@H]1C[N@H+](Cc2cc(C)c(C)o2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000105050988 557474754 /nfs/dbraw/zinc/47/47/54/557474754.db2.gz PEYPYEUNCXYNSV-ZJSXRUAMSA-N 1 0 430.564 4.382 50 0 IIAARO C/C(=C\c1ccccc1)C[N@H+]1CCc2nnc([C@H](CC(C)C)NC(=O)c3ccco3)n2CC1 ZINC000012042140 557525424 /nfs/dbraw/zinc/52/54/24/557525424.db2.gz OXKAHCNZPABTOH-YDPLAMGBSA-N 1 0 447.583 4.350 50 0 IIAARO Cc1cccc(NC(=O)[C@H]2CCC[N@H+](C[C@@H](O)COc3ccc(-c4ccccc4)cc3)C2)n1 ZINC000109041958 557545652 /nfs/dbraw/zinc/54/56/52/557545652.db2.gz GVNMHVVYSJLPOU-BJKOFHAPSA-N 1 0 445.563 4.147 50 0 IIAARO COc1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1OC21CC[NH+](C)CC1 ZINC000008836530 562965055 /nfs/dbraw/zinc/96/50/55/562965055.db2.gz FXHJPAYQNLCTQC-IBGZPJMESA-N 1 0 442.357 4.423 50 0 IIAARO O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccn3-c3cccnc3)[N@@H+]3CCC[C@@]123 ZINC000013595306 562996645 /nfs/dbraw/zinc/99/66/45/562996645.db2.gz FNWFEIKJROTDLD-QXWFJRNPSA-N 1 0 432.955 4.464 50 0 IIAARO CCOc1cc(C[NH2+]CC2(N(C)C)CCCCC2)ccc1OCC(=O)N(C(C)C)C(C)C ZINC000025357851 568654190 /nfs/dbraw/zinc/65/41/90/568654190.db2.gz CSLPJBBKXLPVDD-UHFFFAOYSA-N 1 0 447.664 4.464 50 0 IIAARO O=C(c1ccc(Oc2ccc(Br)cc2)nc1)N1CCC([NH+]2CCCC2)CC1 ZINC000084419171 568797799 /nfs/dbraw/zinc/79/77/99/568797799.db2.gz OBSZMQGKKZASHX-UHFFFAOYSA-N 1 0 430.346 4.337 50 0 IIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2nc3ccccc3n3cccc23)CC1 ZINC000015676914 568804335 /nfs/dbraw/zinc/80/43/35/568804335.db2.gz IRPNTOWSVUFMNQ-HXUWFJFHSA-N 1 0 433.600 4.085 50 0 IIAARO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[NH2+][C@H](C)c1ccc(Cl)cc1 ZINC000032538551 568812754 /nfs/dbraw/zinc/81/27/54/568812754.db2.gz XNXXXWJYKZRVEA-OAHLLOKOSA-N 1 0 434.993 4.201 50 0 IIAARO COc1ccc2nc(N3CCC[C@H](C(=O)NCCC[NH+]4C[C@@H](C)C[C@H](C)C4)C3)sc2c1 ZINC000103585131 568838998 /nfs/dbraw/zinc/83/89/98/568838998.db2.gz CQICWBGTNIQDSJ-FHWLQOOXSA-N 1 0 444.645 4.006 50 0 IIAARO O=C(CSc1ncnc2c1sc1cccc(F)c12)NCCC[NH+]1CCCCCC1 ZINC000015863493 568849214 /nfs/dbraw/zinc/84/92/14/568849214.db2.gz BAMOGTPHJKRMJT-UHFFFAOYSA-N 1 0 432.590 4.458 50 0 IIAARO COc1ccc(NC(=O)[C@@H]2C[C@H](CC(C)C)[NH2+][C@@]23C(=O)Nc2c3cc(C)cc2Cl)cc1 ZINC000064198144 568893390 /nfs/dbraw/zinc/89/33/90/568893390.db2.gz VRKKVUUNLQWSCP-TVVUZDRGSA-N 1 0 441.959 4.467 50 0 IIAARO O=C(/C=C/c1ccc(OCc2ccccn2)cc1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000036397481 568896334 /nfs/dbraw/zinc/89/63/34/568896334.db2.gz XUDKMJXSNAPPPL-SDNWHVSQSA-N 1 0 427.548 4.455 50 0 IIAARO Cc1ccc(N(C[C@H](O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001818872 568915735 /nfs/dbraw/zinc/91/57/35/568915735.db2.gz HRRPQQPEVBDWTH-XMMPIXPASA-N 1 0 446.657 4.474 50 0 IIAARO CCOc1ccc(CNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(OC)cc34)CC2)cc1 ZINC000064669683 568943372 /nfs/dbraw/zinc/94/33/72/568943372.db2.gz JUQNHOJKUQOCAM-UHFFFAOYSA-N 1 0 435.568 4.114 50 0 IIAARO CCC[NH+]1CCN(C(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)cs2)CC1 ZINC000064677246 568944048 /nfs/dbraw/zinc/94/40/48/568944048.db2.gz QAYVYPICDXWJCP-UHFFFAOYSA-N 1 0 428.989 4.486 50 0 IIAARO COc1ccc(C2=NO[C@H](C[N@@H+](Cc3cccc(Cl)c3)C[C@H](O)COC(C)C)C2)cc1 ZINC000036146214 568962017 /nfs/dbraw/zinc/96/20/17/568962017.db2.gz UIFVZWRJBBORRM-GMAHTHKFSA-N 1 0 446.975 4.130 50 0 IIAARO CC(C)OC[C@@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146126 568962258 /nfs/dbraw/zinc/96/22/58/568962258.db2.gz VDEXVGMLLYYPSC-VXKWHMMOSA-N 1 0 434.939 4.260 50 0 IIAARO Cc1ccc(-c2noc(CC[N@@H+](Cc3ccco3)C[C@@H](O)COc3ccccc3)n2)cc1 ZINC000036147595 568962492 /nfs/dbraw/zinc/96/24/92/568962492.db2.gz SNXWKEXLHJSYGH-OAQYLSRUSA-N 1 0 433.508 4.123 50 0 IIAARO Cc1onc(-c2ccc(Br)s2)c1C(=O)NCCC[N@H+]1CCCC[C@H]1C ZINC000064820208 568967109 /nfs/dbraw/zinc/96/71/09/568967109.db2.gz OXFJWSXUQGJENV-GFCCVEGCSA-N 1 0 426.380 4.468 50 0 IIAARO CC(C)NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169677192 568989410 /nfs/dbraw/zinc/98/94/10/568989410.db2.gz UAIBOGHGWSUOOW-UNMCSNQZSA-N 1 0 449.492 4.232 50 0 IIAARO O=C(NCc1cccc(F)c1)[C@@H]1Cc2ccccc2N2CC[N@H+](CCc3ccccc3)C[C@@H]12 ZINC000169679295 568990870 /nfs/dbraw/zinc/99/08/70/568990870.db2.gz ZMINZEFTLSFHMP-VPUSJEBWSA-N 1 0 443.566 4.048 50 0 IIAARO CCC[C@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309377 568995914 /nfs/dbraw/zinc/99/59/14/568995914.db2.gz MHHOBLVUYIZPRQ-UNMCSNQZSA-N 1 0 444.641 4.353 50 0 IIAARO CC1CC[NH+](CC(=O)N2N=C(c3ccccc3Cl)C[C@@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036341804 569078928 /nfs/dbraw/zinc/07/89/28/569078928.db2.gz VTDLVXUQRPQHCJ-OAQYLSRUSA-N 1 0 439.943 4.478 50 0 IIAARO COC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346645 569081443 /nfs/dbraw/zinc/08/14/43/569081443.db2.gz CFNGMVSIQILMIM-NRFANRHFSA-N 1 0 445.510 4.469 50 0 IIAARO CC(=O)Nc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(N2CCCCC2)c1 ZINC000065165720 569113044 /nfs/dbraw/zinc/11/30/44/569113044.db2.gz UPQMMXWVNGCTLW-UHFFFAOYSA-N 1 0 434.584 4.030 50 0 IIAARO CCCN1c2ccc(C(=O)N3CC[NH+](CC(C)C)CC3)cc2Sc2ncccc2C1=O ZINC000065241399 569121009 /nfs/dbraw/zinc/12/10/09/569121009.db2.gz HDDSASVUJONYRP-UHFFFAOYSA-N 1 0 438.597 4.017 50 0 IIAARO COc1ccc(-c2nc(-c3ccc4c(c3)ncn4CC[NH+]3CCCCC3)no2)cc1OC ZINC000065255072 569122889 /nfs/dbraw/zinc/12/28/89/569122889.db2.gz GZVOWZCBJXUEFJ-UHFFFAOYSA-N 1 0 433.512 4.256 50 0 IIAARO Cc1nc2c(c(N3CCC(NC(=O)CCC(=O)c4ccc(Cl)cc4)CC3)n1)CCCC2 ZINC000238957916 569138096 /nfs/dbraw/zinc/13/80/96/569138096.db2.gz YDTHRRKPXTWPBD-UHFFFAOYSA-N 1 0 440.975 4.065 50 0 IIAARO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000014076268 569157662 /nfs/dbraw/zinc/15/76/62/569157662.db2.gz ONFHZOZZIIQQKU-NRFANRHFSA-N 1 0 446.517 4.270 50 0 IIAARO Cc1cnn([C@H]2CC[N@H+](Cc3ccccc3)C2)c1NC(=O)c1ccc(Br)o1 ZINC000089702563 569161894 /nfs/dbraw/zinc/16/18/94/569161894.db2.gz ARICPHQRPNDGQN-INIZCTEOSA-N 1 0 429.318 4.246 50 0 IIAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)NCCCc1ccccc1 ZINC000089830674 569165608 /nfs/dbraw/zinc/16/56/08/569165608.db2.gz RRWQQCHQVAKZMF-UHFFFAOYSA-N 1 0 427.592 4.143 50 0 IIAARO COc1ccc(CC(=O)N[C@H](C)[C@@H](c2cccs2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016891204 569165787 /nfs/dbraw/zinc/16/57/87/569165787.db2.gz CXFQUJKJPAFMSN-IBVKSMDESA-N 1 0 449.620 4.367 50 0 IIAARO FC(F)(F)c1cccc(N2CC[NH+](C3CCN(Cc4nc5ccccc5o4)CC3)CC2)n1 ZINC000252478437 569186158 /nfs/dbraw/zinc/18/61/58/569186158.db2.gz AMHBEUJORHZLFX-UHFFFAOYSA-N 1 0 445.489 4.028 50 0 IIAARO COCCN(C[C@H]1C[N@H+](Cc2cccc(C)c2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000037524003 569198453 /nfs/dbraw/zinc/19/84/53/569198453.db2.gz WYISCOCJHXSOHA-NOZRDPDXSA-N 1 0 426.576 4.481 50 0 IIAARO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@H](C)[N@@H+]1CCCC(C)(C)C1 ZINC000002309841 569272224 /nfs/dbraw/zinc/27/22/24/569272224.db2.gz SMACRVBEYMLSPN-LBPRGKRZSA-N 1 0 436.350 4.166 50 0 IIAARO O=C(COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000079193121 569328279 /nfs/dbraw/zinc/32/82/79/569328279.db2.gz RKFPUUXBJLGWNW-GBXCKJPGSA-N 1 0 446.547 4.220 50 0 biogenic IIAARO Cn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2cc(NC(=O)c3ccccc3)ccc21 ZINC000019830626 569330198 /nfs/dbraw/zinc/33/01/98/569330198.db2.gz ZZQMVMKYDPIZIC-UHFFFAOYSA-N 1 0 439.563 4.143 50 0 IIAARO O[C@H](CSc1ccc(Br)cc1)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000020385312 569362983 /nfs/dbraw/zinc/36/29/83/569362983.db2.gz URQSEINTYIXSLY-SFHVURJKSA-N 1 0 441.822 4.378 50 0 IIAARO Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2cccc(-c3ncc[nH]3)c2)cc1 ZINC000095464767 569370559 /nfs/dbraw/zinc/37/05/59/569370559.db2.gz GXXXACRGINCWJV-UHFFFAOYSA-N 1 0 446.532 4.116 50 0 IIAARO C[C@@H](NC(=O)CCNc1ncc(C(F)(F)F)cc1Cl)[C@H]1CCC[N@@H+](C2CCC2)C1 ZINC000095469133 569371394 /nfs/dbraw/zinc/37/13/94/569371394.db2.gz WJBZKIMZARVSQZ-KGLIPLIRSA-N 1 0 432.918 4.325 50 0 IIAARO O=C(Cn1ccc2ccccc21)N1CCC([N@@H+]2CCC[C@H]2COCc2ccccc2)CC1 ZINC000225631129 569406179 /nfs/dbraw/zinc/40/61/79/569406179.db2.gz HDKPSWCYFOTNFA-VWLOTQADSA-N 1 0 431.580 4.314 50 0 IIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)/C=C/c2ccco2)c1 ZINC000057222744 569430070 /nfs/dbraw/zinc/43/00/70/569430070.db2.gz IHJGJLBIYNHDJL-ZRDIBKRKSA-N 1 0 445.519 4.040 50 0 IIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2cccc(F)c2)c1 ZINC000057222811 569430175 /nfs/dbraw/zinc/43/01/75/569430175.db2.gz ITRYKYBYLVYZSE-UHFFFAOYSA-N 1 0 447.510 4.187 50 0 IIAARO Cc1nnc(Sc2cc(C(=O)NCC[N@@H+](C)Cc3ccccc3)c3ccccc3n2)s1 ZINC000003027415 569436326 /nfs/dbraw/zinc/43/63/26/569436326.db2.gz WLHAJBUYXHSTAI-UHFFFAOYSA-N 1 0 449.605 4.408 50 0 IIAARO COc1ccc(NC(=O)[C@@H]2CCCN(Cc3nc(-c4cccs4)no3)C2)cc1Cl ZINC000031056526 569452943 /nfs/dbraw/zinc/45/29/43/569452943.db2.gz BIHJLLOTOIZJSA-CYBMUJFWSA-N 1 0 432.933 4.311 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)[NH+]2CCCC2)cc1 ZINC000008707910 569470605 /nfs/dbraw/zinc/47/06/05/569470605.db2.gz BOVOZWZKCPXOPN-QFIPXVFZSA-N 1 0 433.508 4.107 50 0 IIAARO COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CC[NH+](C)CC2)c1 ZINC000008717687 569471107 /nfs/dbraw/zinc/47/11/07/569471107.db2.gz LLPQMWAWLLWZCX-HXUWFJFHSA-N 1 0 442.357 4.423 50 0 IIAARO Cc1coc2cc3oc(=O)c(CC(=O)NC4CC[NH+](Cc5ccccc5)CC4)c(C)c3cc12 ZINC000008790043 569476003 /nfs/dbraw/zinc/47/60/03/569476003.db2.gz WQGPYAHBVRXEIZ-UHFFFAOYSA-N 1 0 444.531 4.479 50 0 biogenic IIAARO O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000008855779 569479757 /nfs/dbraw/zinc/47/97/57/569479757.db2.gz HBVKJJPUEMEEKK-QHCPKHFHSA-N 1 0 434.584 4.233 50 0 IIAARO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)N[C@H](Cc1ccccc1)c1ccccc1 ZINC000008881145 569482898 /nfs/dbraw/zinc/48/28/98/569482898.db2.gz MIDLPEMOZTUROH-AREMUKBSSA-N 1 0 441.575 4.437 50 0 IIAARO O=C(NC[C@H](c1ccsc1)[NH+]1CCCCCC1)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000008893366 569483556 /nfs/dbraw/zinc/48/35/56/569483556.db2.gz UCJSIXPDEBPXDB-GOSISDBHSA-N 1 0 439.503 4.439 50 0 IIAARO COc1ccc(NC(=O)[C@@H]2C[C@H](C(C)C)[NH2+][C@@]23C(=O)Nc2c3cc(C)cc2Cl)cc1 ZINC000008971241 569492707 /nfs/dbraw/zinc/49/27/07/569492707.db2.gz PPNMCXKNCCYTNP-GEQKSPFYSA-N 1 0 427.932 4.077 50 0 IIAARO COC1CC[NH+](Cc2ccc(C(=O)Nc3nc(CN4CCC(C)CC4)cs3)cc2)CC1 ZINC000040153416 569493631 /nfs/dbraw/zinc/49/36/31/569493631.db2.gz GCUALQZLGJWJPA-UHFFFAOYSA-N 1 0 442.629 4.238 50 0 IIAARO CC1(C)[C@H](OC[C@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@]2(C)CC[C@H]1C2 ZINC000244942675 569496469 /nfs/dbraw/zinc/49/64/69/569496469.db2.gz CUOSKCZUEOACLV-DEXHYYOUSA-N 1 0 440.550 4.420 50 0 IIAARO Cc1c(C)n(CCC[NH+](C)C)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12 ZINC000009059485 569499306 /nfs/dbraw/zinc/49/93/06/569499306.db2.gz VFTVANBEBNNKRB-UHFFFAOYSA-N 1 0 435.557 4.081 50 0 IIAARO COc1cccc(C[N@H+](C[C@@H](O)Cc2ccccc2)C[C@H]2CC(c3ccccc3F)=NO2)c1 ZINC000245280445 569502157 /nfs/dbraw/zinc/50/21/57/569502157.db2.gz QIPZYUCOWDXPEF-LADGPHEKSA-N 1 0 448.538 4.433 50 0 IIAARO Nc1c(NC(=O)N2CC[NH+](C3CCCC3)CC2)c(-c2ccccc2)nn1-c1ccc(F)cc1 ZINC000040426310 569503000 /nfs/dbraw/zinc/50/30/00/569503000.db2.gz VLXDMQDSEHWTRW-UHFFFAOYSA-N 1 0 448.546 4.353 50 0 IIAARO Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(OC(C)C)cc1)N(CC[NH+](C)C)C3=O ZINC000009328264 569522791 /nfs/dbraw/zinc/52/27/91/569522791.db2.gz KSMPGJGSFYFIPD-QHCPKHFHSA-N 1 0 434.536 4.304 50 0 IIAARO CC[NH+](CC)CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1ccccc1OC ZINC000009328291 569522816 /nfs/dbraw/zinc/52/28/16/569522816.db2.gz DYGBVXMRYBOWDE-HSZRJFAPSA-N 1 0 434.536 4.305 50 0 IIAARO Cc1ccc2c(c1)-c1c(c(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)nn1C)CS2 ZINC000009527802 569544682 /nfs/dbraw/zinc/54/46/82/569544682.db2.gz UVMSBQDJHFGYQZ-UHFFFAOYSA-N 1 0 432.593 4.396 50 0 IIAARO COc1cc2c(cc1OC)CN(C(=O)C1C[NH+](C(c3ccccc3)c3ccccc3)C1)CC2 ZINC000070666287 569550550 /nfs/dbraw/zinc/55/05/50/569550550.db2.gz WFQXZWBPSUZNFF-UHFFFAOYSA-N 1 0 442.559 4.310 50 0 biogenic IIAARO Cc1nn(-c2ccccc2Cl)c2nc(C)cc(C(=O)NC[C@H]3CC[N@@H+](CC(C)C)C3)c12 ZINC000009610393 569552515 /nfs/dbraw/zinc/55/25/15/569552515.db2.gz LJJBMNXNPINERA-GOSISDBHSA-N 1 0 439.991 4.398 50 0 IIAARO CCCC[N@H+](CC)CCNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C ZINC000009674017 569559001 /nfs/dbraw/zinc/55/90/01/569559001.db2.gz PDWAFAXOAFRNEN-UHFFFAOYSA-N 1 0 436.600 4.460 50 0 IIAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1cn(Cc2ccccc2)nc1-c1cccnc1 ZINC000009767280 569566915 /nfs/dbraw/zinc/56/69/15/569566915.db2.gz XPFHNQXAXTXSSS-HSZRJFAPSA-N 1 0 441.535 4.153 50 0 IIAARO C[NH+](C)Cc1ccccc1CNC(=O)c1cc(Br)c(Br)s1 ZINC000009917017 569573485 /nfs/dbraw/zinc/57/34/85/569573485.db2.gz AZKSVJQVMRRSBP-UHFFFAOYSA-N 1 0 432.181 4.265 50 0 IIAARO CC[NH+](CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(cccc2F)s1 ZINC000010066781 569577549 /nfs/dbraw/zinc/57/75/49/569577549.db2.gz XERMPQQVSPUTCB-UHFFFAOYSA-N 1 0 429.517 4.195 50 0 IIAARO CC[NH+](CC)CCCn1c(CC(C)C)nc2c(sc3nc(C)cc(COC)c32)c1=O ZINC000078546847 569586673 /nfs/dbraw/zinc/58/66/73/569586673.db2.gz JPXLQSALVRCZMB-UHFFFAOYSA-N 1 0 430.618 4.391 50 0 IIAARO Cc1ccc(N2CC[NH+](CCc3nc4cc(NC(=O)c5ccco5)ccc4n3C)CC2)cc1 ZINC000002331811 132252224 /nfs/dbraw/zinc/25/22/24/132252224.db2.gz NILACXQOPZTKMT-UHFFFAOYSA-N 1 0 443.551 4.092 50 0 IIAARO CCC(CC)[NH+]1CCN(c2ccc3nc(C(=O)NCc4ccc(C)cc4)ccc3n2)CC1 ZINC000006996598 132280232 /nfs/dbraw/zinc/28/02/32/132280232.db2.gz SEXAUTAXKDMDQS-UHFFFAOYSA-N 1 0 431.584 4.179 50 0 IIAARO Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C ZINC000008765076 132293525 /nfs/dbraw/zinc/29/35/25/132293525.db2.gz URBVIUXMNISQPC-UHFFFAOYSA-N 1 0 445.519 4.141 50 0 biogenic IIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)cc2)CC1 ZINC000009716862 132327379 /nfs/dbraw/zinc/32/73/79/132327379.db2.gz GWRWMNIRHXNNNF-UHFFFAOYSA-N 1 0 434.540 4.265 50 0 IIAARO Cc1onc(-c2ccccc2Cl)c1C(=O)NCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000011853296 132340579 /nfs/dbraw/zinc/34/05/79/132340579.db2.gz FIXFPKYCCGUKJU-UHFFFAOYSA-N 1 0 438.959 4.246 50 0 IIAARO CC(=O)NC[C@H]1CCC[N@H+](Cc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)C1 ZINC000012459457 519673525 /nfs/dbraw/zinc/67/35/25/519673525.db2.gz UXCJMPUKUUYIJP-LJQANCHMSA-N 1 0 438.522 4.474 50 0 IIAARO CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]Cc1c(F)cccc1F)C3 ZINC000020775036 519765063 /nfs/dbraw/zinc/76/50/63/519765063.db2.gz SDALQPQQVXNXBI-HNNXBMFYSA-N 1 0 447.551 4.198 50 0 IIAARO CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)NC[C@H](c1cccs1)[NH+]1CCC(C)CC1 ZINC000032983104 519797856 /nfs/dbraw/zinc/79/78/56/519797856.db2.gz QPPOJLPOHJSDFK-IFMALSPDSA-N 1 0 442.629 4.484 50 0 IIAARO CC(C)[C@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1cccs1 ZINC000021315730 519820635 /nfs/dbraw/zinc/82/06/35/519820635.db2.gz ZLPLVMBMLKIENN-LPHOPBHVSA-N 1 0 425.476 4.341 50 0 IIAARO CC[NH+](CC)CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)O2 ZINC000032983933 520620006 /nfs/dbraw/zinc/62/00/06/520620006.db2.gz REKBBOLIZCNWOG-KGENOOAVSA-N 1 0 427.932 4.174 50 0 IIAARO CCOc1cc(C[NH2+]CCc2ccccc2)cc(I)c1OCC ZINC000020500949 520717858 /nfs/dbraw/zinc/71/78/58/520717858.db2.gz CGOQIKRVTLPJIZ-UHFFFAOYSA-N 1 0 425.310 4.421 50 0 IIAARO CC[N@@H+](Cc1cc2c(c(OC)c1)OCO2)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 ZINC000012477990 521296881 /nfs/dbraw/zinc/29/68/81/521296881.db2.gz JKYBSNOPMCAQQC-FQEVSTJZSA-N 1 0 428.548 4.340 50 0 IIAARO CCOC(=O)c1cccc(NC(=O)NCc2c3c(sc2-n2cccc2)C[N@@H+](C)CC3)c1 ZINC000020927230 521540666 /nfs/dbraw/zinc/54/06/66/521540666.db2.gz CXBKOKMWZIEDOW-UHFFFAOYSA-N 1 0 438.553 4.025 50 0 IIAARO CCOC(=O)c1noc2nc(C)nc(NCC3CC[NH+](Cc4ccccc4Cl)CC3)c21 ZINC000021539153 521606767 /nfs/dbraw/zinc/60/67/67/521606767.db2.gz TWRZWRLYOZRZTM-UHFFFAOYSA-N 1 0 443.935 4.080 50 0 IIAARO CC[NH+]1CCN(Cc2ccc(Nc3ncnc4onc(-c5ccc(F)cc5)c43)cc2)CC1 ZINC000020574512 521688927 /nfs/dbraw/zinc/68/89/27/521688927.db2.gz NFNBDIOOPHIIJW-UHFFFAOYSA-N 1 0 432.503 4.305 50 0 IIAARO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)CC1 ZINC000012522626 521698767 /nfs/dbraw/zinc/69/87/67/521698767.db2.gz QQTZYUKTELCTDF-GOSISDBHSA-N 1 0 440.975 4.012 50 0 IIAARO C[NH+](C)CCNc1nc2nn(-c3ccc(C(F)(F)F)cc3)c(N)c2c(-c2ccccc2)n1 ZINC000035929601 521792523 /nfs/dbraw/zinc/79/25/23/521792523.db2.gz DVKRKVXENMEJSS-UHFFFAOYSA-N 1 0 441.461 4.057 50 0 IIAARO COc1cc(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)ccc1O ZINC000012465863 522368682 /nfs/dbraw/zinc/36/86/82/522368682.db2.gz TVAXJVDWRUONRQ-UHFFFAOYSA-N 1 0 440.931 4.340 50 0 IIAARO COc1cc(CNCc2cccc(F)c2F)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000012303967 522466829 /nfs/dbraw/zinc/46/68/29/522466829.db2.gz UNJWGLBDTJNPGM-NRFANRHFSA-N 1 0 448.554 4.267 50 0 IIAARO COc1cc(NC(=O)NCC2CC[NH+](Cc3cccc(Cl)c3)CC2)cc(OC)c1OC ZINC000021175018 522692869 /nfs/dbraw/zinc/69/28/69/522692869.db2.gz GPYYLAYMHOGMLF-UHFFFAOYSA-N 1 0 447.963 4.400 50 0 IIAARO COc1cc2cc(C[NH2+]Cc3cccnc3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC ZINC000012190332 523059559 /nfs/dbraw/zinc/05/95/59/523059559.db2.gz WTSNEMHBPQUNJT-UHFFFAOYSA-N 1 0 429.520 4.060 50 0 IIAARO CCn1c(C[NH2+][C@H](C)c2cccs2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000012547191 523196298 /nfs/dbraw/zinc/19/62/98/523196298.db2.gz VFHMYXXRMWZXLV-MRXNPFEDSA-N 1 0 432.615 4.143 50 0 IIAARO CN(Cc1ccccc1C[NH+]1CCCC1)C(=O)[C@H]1CCC(=O)N(CC2CCCCC2)C1 ZINC000012712981 523360324 /nfs/dbraw/zinc/36/03/24/523360324.db2.gz YTIDRDRBMJMXCW-DEOSSOPVSA-N 1 0 425.617 4.060 50 0 IIAARO CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]CCc1cccc(Cl)c1)C2 ZINC000014540092 523611070 /nfs/dbraw/zinc/61/10/70/523611070.db2.gz VGJYAXMDOWUISY-FQEVSTJZSA-N 1 0 429.008 4.262 50 0 IIAARO COc1ccc(C(=O)N2CCCC2)c(OC2CC[NH+]([C@H](C)COc3ccccc3)CC2)c1 ZINC000014960054 523630198 /nfs/dbraw/zinc/63/01/98/523630198.db2.gz KAZUPSLQVNOPLS-HXUWFJFHSA-N 1 0 438.568 4.242 50 0 IIAARO CCc1c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(=O)cc(C)n1Cc1cccs1 ZINC000012135719 523691796 /nfs/dbraw/zinc/69/17/96/523691796.db2.gz RCJHFWWHMXNDNW-UHFFFAOYSA-N 1 0 449.620 4.223 50 0 IIAARO CCc1cc(C(=O)N(CC(C)C)CC2CC[NH+](Cc3ccccc3OC)CC2)n(C)n1 ZINC000012713362 523748007 /nfs/dbraw/zinc/74/80/07/523748007.db2.gz XLDHMJKSJUXDME-UHFFFAOYSA-N 1 0 426.605 4.002 50 0 IIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(Cl)c1)C(c1ccccc1)=N2 ZINC000035372705 523786609 /nfs/dbraw/zinc/78/66/09/523786609.db2.gz JCLBOFCFKJXOPL-UHFFFAOYSA-N 1 0 444.963 4.474 50 0 IIAARO COc1ccc(CC[N@H+](C)[C@@H]2CCCN(Cc3cccn3-c3cccnc3)C2)cc1OC ZINC000020599265 523940653 /nfs/dbraw/zinc/94/06/53/523940653.db2.gz PONNGPHWIJHJBW-HSZRJFAPSA-N 1 0 434.584 4.028 50 0 IIAARO COc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3cc(F)ccc3F)C2)c(OC)c1 ZINC000012440755 524048217 /nfs/dbraw/zinc/04/82/17/524048217.db2.gz ZCOANTGMPCLEBU-KRWDZBQOSA-N 1 0 432.511 4.291 50 0 IIAARO COc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3cc(C)c(O)c(C)c3)C2)c(OC)c1 ZINC000012373313 524048396 /nfs/dbraw/zinc/04/83/96/524048396.db2.gz PULALPZCLBOWLB-HXUWFJFHSA-N 1 0 440.584 4.335 50 0 IIAARO COc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3c[nH]c4ccccc34)C2)c(OC)c1 ZINC000012385839 524048466 /nfs/dbraw/zinc/04/84/66/524048466.db2.gz YXBWQODCFLSJOZ-IBGZPJMESA-N 1 0 435.568 4.494 50 0 IIAARO Cc1ccc(C)c(C[NH+]2CCC(CNC(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)CC2)c1 ZINC000020531329 524100653 /nfs/dbraw/zinc/10/06/53/524100653.db2.gz DINIOUVEYGSIFD-SANMLTNESA-N 1 0 447.623 4.312 50 0 IIAARO Cc1cccc(-c2ccc(N3CCC[C@@H](C(=O)NCC[N@@H+](C)C4CCCCC4)C3)nn2)c1 ZINC000035398277 524108578 /nfs/dbraw/zinc/10/85/78/524108578.db2.gz SXZCKILGJVARSG-JOCHJYFZSA-N 1 0 435.616 4.049 50 0 IIAARO Cc1ccc(C)c(OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022595932 524179538 /nfs/dbraw/zinc/17/95/38/524179538.db2.gz DPYFJHYNWKIXFC-SANMLTNESA-N 1 0 430.592 4.450 50 0 IIAARO COc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3ccc(OC)c(OC)c3)nc21 ZINC000012345211 524187950 /nfs/dbraw/zinc/18/79/50/524187950.db2.gz XLKWXHZUDDVQQG-UHFFFAOYSA-N 1 0 449.960 4.184 50 0 IIAARO COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3cccs3)CC2)[C@H]1O ZINC000012099384 524354798 /nfs/dbraw/zinc/35/47/98/524354798.db2.gz DKOSBEVWWGIKDW-RPWUZVMVSA-N 1 0 448.588 4.136 50 0 IIAARO COc1ccccc1C[NH+]1CCC(CN(CC(C)C)C(=O)c2cc(C)c(C)[nH]c2=O)CC1 ZINC000012472401 524447516 /nfs/dbraw/zinc/44/75/16/524447516.db2.gz DTHYFHLUOLYZRK-UHFFFAOYSA-N 1 0 439.600 4.011 50 0 IIAARO COc1ccccc1CNC(=O)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012304387 524482677 /nfs/dbraw/zinc/48/26/77/524482677.db2.gz KGLLBGOUNHXQQA-UHFFFAOYSA-N 1 0 431.536 4.064 50 0 IIAARO COc1ccc(NC(=O)c2cnn(-c3cccc(F)c3)c2C2CC[NH2+]CC2)cc1Cl ZINC000020941270 524652865 /nfs/dbraw/zinc/65/28/65/524652865.db2.gz HQSROFHQBHHEEC-UHFFFAOYSA-N 1 0 428.895 4.393 50 0 IIAARO COc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C2CC[NH2+]CC2)cc1OC ZINC000015726929 524653435 /nfs/dbraw/zinc/65/34/35/524653435.db2.gz BWPCOWFQHYTFLF-UHFFFAOYSA-N 1 0 440.931 4.262 50 0 IIAARO Cc1cccc(OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1C ZINC000022467419 524755241 /nfs/dbraw/zinc/75/52/41/524755241.db2.gz KUEMTKKUVLZVIY-SANMLTNESA-N 1 0 430.592 4.450 50 0 IIAARO Cc1ccccc1C[NH+]1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cn3ccccc3n2)CC1 ZINC000012317890 525134216 /nfs/dbraw/zinc/13/42/16/525134216.db2.gz MDOFWCABBWYFEJ-DEOSSOPVSA-N 1 0 446.595 4.176 50 0 IIAARO C[C@@H](NC(=O)c1cc(Cl)ccc1OC1CC[NH+](C2CCCC2)CC1)c1ccncn1 ZINC000012570472 525311157 /nfs/dbraw/zinc/31/11/57/525311157.db2.gz OSCJRWWGWLYBHM-MRXNPFEDSA-N 1 0 428.964 4.407 50 0 IIAARO CSCCC[NH2+]Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn21 ZINC000012316411 525477983 /nfs/dbraw/zinc/47/79/83/525477983.db2.gz ZFKPGKPLZINNAA-UHFFFAOYSA-N 1 0 428.989 4.029 50 0 IIAARO COc1cccc(-c2nn(C)c3sc(C(=O)NCCC[NH+]4C[C@@H](C)C[C@H](C)C4)cc23)c1 ZINC000020233420 525730604 /nfs/dbraw/zinc/73/06/04/525730604.db2.gz XQAYBFFZXIWDBY-IRXDYDNUSA-N 1 0 440.613 4.408 50 0 IIAARO Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000012789190 525786996 /nfs/dbraw/zinc/78/69/96/525786996.db2.gz AMLFNAWPGHQWGU-OAQYLSRUSA-N 1 0 435.597 4.260 50 0 IIAARO Cc1ccc(-c2nn(-c3cccc(F)c3)cc2C[NH+]2CCC(O)(c3cccnc3)CC2)o1 ZINC000020868215 525839790 /nfs/dbraw/zinc/83/97/90/525839790.db2.gz SKDFPOMKAOMQRT-UHFFFAOYSA-N 1 0 432.499 4.458 50 0 IIAARO COc1cccc(CN2CCC[C@H]([NH+]3CCN(c4cccc(Cl)c4)CC3)C2)c1OC ZINC000020453254 525937334 /nfs/dbraw/zinc/93/73/34/525937334.db2.gz FOXYTLHYKXVJER-QFIPXVFZSA-N 1 0 429.992 4.144 50 0 IIAARO Cc1ccc(C)c(-n2cc(C[NH+]3CCC(N4CCOCC4)CC3)c(-c3ccccc3)n2)c1 ZINC000012442242 526257315 /nfs/dbraw/zinc/25/73/15/526257315.db2.gz VUBCSBZCBUHACT-UHFFFAOYSA-N 1 0 430.596 4.453 50 0 IIAARO Cc1noc(C)c1CC(=O)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2C)CC1 ZINC000015074288 526477342 /nfs/dbraw/zinc/47/73/42/526477342.db2.gz BAXOBHCZGMRCHK-XMMPIXPASA-N 1 0 439.600 4.062 50 0 IIAARO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000012557169 526492876 /nfs/dbraw/zinc/49/28/76/526492876.db2.gz XWFBNJNPZGUXIB-DEOSSOPVSA-N 1 0 449.576 4.054 50 0 IIAARO O=C(NCc1cccnc1)[C@@H]1C[C@H]([NH2+]C2CCCCCCC2)CN1C1Cc2ccccc2C1 ZINC000020600618 526766970 /nfs/dbraw/zinc/76/69/70/526766970.db2.gz RKUBKMVIPFVRKB-BDYUSTAISA-N 1 0 446.639 4.011 50 0 IIAARO O=C(C[NH2+][C@H](c1cccs1)c1ccc2c(c1)CCC2)Nc1ccc(N2CCOCC2)cc1 ZINC000012521616 526890104 /nfs/dbraw/zinc/89/01/04/526890104.db2.gz AQECCJNPVPMJJV-SANMLTNESA-N 1 0 447.604 4.391 50 0 IIAARO Cc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000022460549 526907686 /nfs/dbraw/zinc/90/76/86/526907686.db2.gz RUGLXKMQTYQWIQ-UHFFFAOYSA-N 1 0 440.544 4.174 50 0 IIAARO O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CCCC[N@@H+]1Cc1ccccc1Cn1cccn1 ZINC000012472440 527147101 /nfs/dbraw/zinc/14/71/01/527147101.db2.gz KRSQZIANRNGHON-RUZDIDTESA-N 1 0 440.551 4.110 50 0 IIAARO Cn1ncc2c1nc(N1CC[NH+](Cc3ccccc3)CC1)nc2Nc1cccc(Cl)c1 ZINC000020560401 527582807 /nfs/dbraw/zinc/58/28/07/527582807.db2.gz YVDRJRMZPPGEPF-UHFFFAOYSA-N 1 0 433.947 4.083 50 0 IIAARO O=C(NCC1CC[NH+](CCc2ccc(F)cc2)CC1)c1cccc2c1SCCC2=O ZINC000021103269 527610196 /nfs/dbraw/zinc/61/01/96/527610196.db2.gz ZZHZYAYNRUESBL-UHFFFAOYSA-N 1 0 426.557 4.189 50 0 IIAARO C[NH+]1CCN(c2ccccc2NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)CC1 ZINC000009236263 536424469 /nfs/dbraw/zinc/42/44/69/536424469.db2.gz RSMGQILAHRAPBK-UHFFFAOYSA-N 1 0 439.515 4.464 50 0 IIAARO Cc1ccc(S(=O)(=O)N(C[C@H](O)C[NH+](CC(C)C)CC(C)C)c2cccc(C)c2)cc1 ZINC000002204340 555757713 /nfs/dbraw/zinc/75/77/13/555757713.db2.gz ZLGXDOQMZOQKQJ-XMMPIXPASA-N 1 0 446.657 4.474 50 0 IIAARO CC[NH+](CC)CCCNC(=O)c1cc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2n1 ZINC000002300045 555766601 /nfs/dbraw/zinc/76/66/01/555766601.db2.gz PZSJDJBMMXUMAT-UHFFFAOYSA-N 1 0 433.478 4.185 50 0 IIAARO Cc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)c3cccc(Br)c3)C2)CC1 ZINC000034676425 555794385 /nfs/dbraw/zinc/79/43/85/555794385.db2.gz OBURLRVQIODQMX-OAQYLSRUSA-N 1 0 442.401 4.184 50 0 IIAARO CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1)C(=O)C1CCCCC1 ZINC000034831205 555912259 /nfs/dbraw/zinc/91/22/59/555912259.db2.gz XAOJKYXHEHHTPQ-UHFFFAOYSA-N 1 0 437.632 4.251 50 0 IIAARO CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1)C(=O)c1ccccc1C ZINC000034831208 555912263 /nfs/dbraw/zinc/91/22/63/555912263.db2.gz BCSIETZNLOZFHX-UHFFFAOYSA-N 1 0 445.611 4.293 50 0 IIAARO CCOc1cc(C[NH2+]Cc2ccccc2)cc(Br)c1OCC(=O)NC(C)(C)C ZINC000008443848 556178328 /nfs/dbraw/zinc/17/83/28/556178328.db2.gz NIXKGAQZUAODFB-UHFFFAOYSA-N 1 0 449.389 4.431 50 0 IIAARO Fc1ccccc1COc1ccccc1C[NH2+]CCSc1nnnn1-c1ccccc1 ZINC000009249985 556267384 /nfs/dbraw/zinc/26/73/84/556267384.db2.gz VJWUNIMSTAZBPH-UHFFFAOYSA-N 1 0 435.528 4.262 50 0 IIAARO Cc1ccccc1C(=O)N[C@@H](C)c1nnc2n1CC[N@@H+](Cc1cc3ccccc3s1)CC2 ZINC000011814449 556357568 /nfs/dbraw/zinc/35/75/68/556357568.db2.gz YIHVIMNWQXNXHE-SFHVURJKSA-N 1 0 445.592 4.351 50 0 IIAARO COCCNC(=O)c1ccc(OC2CC[NH+]([C@@H](C)Cc3ccc(F)cc3)CC2)c(Cl)c1 ZINC000011842668 556365902 /nfs/dbraw/zinc/36/59/02/556365902.db2.gz MIHJOOUUPZGPRN-KRWDZBQOSA-N 1 0 448.966 4.330 50 0 IIAARO COc1cccc(C[N@@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 ZINC000011843102 556366224 /nfs/dbraw/zinc/36/62/24/556366224.db2.gz VZGCQNMMVPAGLU-LJQANCHMSA-N 1 0 426.557 4.021 50 0 IIAARO CN1CC[NH+](CCCNc2ncnc3cc(-c4ccc(Br)cc4)sc32)CC1 ZINC000032806377 556368588 /nfs/dbraw/zinc/36/85/88/556368588.db2.gz BPCQLQZRAAKZJV-UHFFFAOYSA-N 1 0 446.418 4.170 50 0 IIAARO CCn1cc(C[NH+]2CCC3(C[C@H]3C(=O)NCC3(c4ccccc4)CCCC3)CC2)c(C)n1 ZINC000011910867 556374938 /nfs/dbraw/zinc/37/49/38/556374938.db2.gz XFHNBPSMKVDRNU-DEOSSOPVSA-N 1 0 434.628 4.442 50 0 IIAARO COc1ccccc1CCNC(=O)[C@@H]1CC12CC[NH+](Cc1ccc3ncccc3c1)CC2 ZINC000011912693 556375616 /nfs/dbraw/zinc/37/56/16/556375616.db2.gz PPASBEVCAMPGQE-QHCPKHFHSA-N 1 0 429.564 4.204 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2C)[NH+]2CCCC2)cc1 ZINC000014141767 556376742 /nfs/dbraw/zinc/37/67/42/556376742.db2.gz VJFSPGPJIVWQAO-VWLOTQADSA-N 1 0 446.595 4.432 50 0 IIAARO COc1ccc(F)c(C[NH+]2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)c1 ZINC000011934609 556377526 /nfs/dbraw/zinc/37/75/26/556377526.db2.gz XZAPMQXCUSVKMN-UHFFFAOYSA-N 1 0 426.467 4.259 50 0 IIAARO Cc1c[nH]c(CN(C)C(=O)c2cccc(OC3CC[NH+](CCc4ccccc4)CC3)c2)n1 ZINC000011935558 556378362 /nfs/dbraw/zinc/37/83/62/556378362.db2.gz AOQRPTJSFUSIKB-UHFFFAOYSA-N 1 0 432.568 4.076 50 0 IIAARO COc1ccccc1/C=C/C[NH+]1CCC2(C[C@H]2C(=O)NCCc2ccccc2OC)CC1 ZINC000012040991 556390869 /nfs/dbraw/zinc/39/08/69/556390869.db2.gz YOZSDIKRXKXMQK-KXOMFBTKSA-N 1 0 434.580 4.178 50 0 IIAARO COC(=O)c1ccc(C(=O)N(CCC[NH+](C)C)c2nc3c(ccc(C)c3C)s2)cc1 ZINC000004359801 556409405 /nfs/dbraw/zinc/40/94/05/556409405.db2.gz SCRRXXGIFSNYKM-UHFFFAOYSA-N 1 0 425.554 4.298 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)[NH+](C)C)cc1 ZINC000032622349 556409615 /nfs/dbraw/zinc/40/96/15/556409615.db2.gz KWPYQJURNMSSHV-LJQANCHMSA-N 1 0 444.329 4.145 50 0 IIAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NC2CC2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014537269 556424020 /nfs/dbraw/zinc/42/40/20/556424020.db2.gz FPCXHDMDQHATLQ-YADHBBJMSA-N 1 0 445.538 4.334 50 0 IIAARO COc1cc2c(cc1OC)CN(C(=O)NC[C@H](c1cccs1)[NH+]1CCC(C)CC1)CC2 ZINC000032843801 556428942 /nfs/dbraw/zinc/42/89/42/556428942.db2.gz MBFIXGXTYQZPTK-HXUWFJFHSA-N 1 0 443.613 4.306 50 0 IIAARO C[N@H+](CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)[C@@H]1CCCc2ccccc21 ZINC000027906659 556434969 /nfs/dbraw/zinc/43/49/69/556434969.db2.gz FCODSWXMOYDNTN-UYAOXDASSA-N 1 0 431.458 4.302 50 0 IIAARO CCCCOc1cccc(C(=O)NC[C@H](c2ccc(Cl)cc2)N2CC[NH+](C)CC2)c1 ZINC000028287448 556447954 /nfs/dbraw/zinc/44/79/54/556447954.db2.gz VFYJOKMZSDQWIG-HSZRJFAPSA-N 1 0 429.992 4.237 50 0 IIAARO O=C(COc1ccc(Cl)cc1Br)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000013101303 556460508 /nfs/dbraw/zinc/46/05/08/556460508.db2.gz XEIKLIBXIDFFRZ-HNNXBMFYSA-N 1 0 427.726 4.028 50 0 IIAARO COc1ccc(Br)cc1/C=C/C(=O)NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000029938956 556487046 /nfs/dbraw/zinc/48/70/46/556487046.db2.gz MYHODZKYHLJXFC-HKMNZKMDSA-N 1 0 433.346 4.407 50 0 IIAARO CCC(=O)N[C@H](c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2)C(C)C ZINC000015068186 556494244 /nfs/dbraw/zinc/49/42/44/556494244.db2.gz DMGMIJOKKCEIQL-VWLOTQADSA-N 1 0 431.584 4.227 50 0 IIAARO O=C(NC[C@@H]1CCC[N@H+](Cc2nc(-c3ccccc3)cs2)C1)c1ccc2c(c1)OCO2 ZINC000015077847 556499823 /nfs/dbraw/zinc/49/98/23/556499823.db2.gz KHRXEFUZHQGSHT-KRWDZBQOSA-N 1 0 435.549 4.181 50 0 IIAARO COCCOC(=O)Nc1cccc(NC(=O)N2CCC[N@H+](Cc3ccccc3)C[C@H]2C)c1 ZINC000072294209 556506529 /nfs/dbraw/zinc/50/65/29/556506529.db2.gz ATSWNMRZFPONPF-LJQANCHMSA-N 1 0 440.544 4.010 50 0 IIAARO Cc1cc(NC(=O)CCc2ncc(-c3c(F)cccc3F)o2)ccc1N1CC[NH+](C)CC1 ZINC000032882296 556509065 /nfs/dbraw/zinc/50/90/65/556509065.db2.gz ZGYFRCQMPDDZBN-UHFFFAOYSA-N 1 0 440.494 4.251 50 0 IIAARO Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCCC[NH+](C)C)occ3-c1ccc(F)cc1 ZINC000013572181 556522533 /nfs/dbraw/zinc/52/25/33/556522533.db2.gz CAZMOXAZFCJVOP-UHFFFAOYSA-N 1 0 436.483 4.264 50 0 IIAARO COc1cc(C(=O)NCCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)ccc1OCc1ccccc1Cl ZINC000032899230 556524564 /nfs/dbraw/zinc/52/45/64/556524564.db2.gz BWCYRTWFHFKYHP-HDICACEKSA-N 1 0 446.975 4.157 50 0 IIAARO COc1cc(C(=O)NCCC[NH+]2C[C@@H](C)O[C@H](C)C2)ccc1OCc1ccc(Cl)cc1 ZINC000032899235 556528252 /nfs/dbraw/zinc/52/82/52/556528252.db2.gz QDWMLDFRPUJHQS-QZTJIDSGSA-N 1 0 446.975 4.157 50 0 IIAARO CCC[N@H+](CCCC(=O)OCC)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000004572323 556538737 /nfs/dbraw/zinc/53/87/37/556538737.db2.gz DIOCCSIBGPRCNH-UHFFFAOYSA-N 1 0 428.573 4.215 50 0 IIAARO Cc1ccc([C@H](CNC(=O)COc2ccc(Br)cc2)[NH+]2CCC(C)CC2)o1 ZINC000015860285 556558563 /nfs/dbraw/zinc/55/85/63/556558563.db2.gz BPAIWCSHEBDAMH-IBGZPJMESA-N 1 0 435.362 4.319 50 0 IIAARO COc1ccc(Cl)cc1NC(=O)c1c2c(sc1NC(=O)C[NH2+]CC(C)C)CCC2 ZINC000015946667 556567776 /nfs/dbraw/zinc/56/77/76/556567776.db2.gz PDHUTNUESJOIBY-UHFFFAOYSA-N 1 0 435.977 4.335 50 0 IIAARO C[C@@H](c1cccc2ccccc21)[N@H+](CC(=O)NCC(=O)Nc1ccc(F)c(F)c1)C1CC1 ZINC000032911851 556585140 /nfs/dbraw/zinc/58/51/40/556585140.db2.gz LAMCXNFHBXHXCR-INIZCTEOSA-N 1 0 437.490 4.398 50 0 IIAARO CCOC(=O)CCN(C[C@@H]1CCC[N@@H+]1CC)C(=O)c1cnc(-c2ccc(C)cc2C)s1 ZINC000060267303 556601169 /nfs/dbraw/zinc/60/11/69/556601169.db2.gz BDJHLKSIMDPAEI-IBGZPJMESA-N 1 0 443.613 4.307 50 0 IIAARO COc1ccccc1/C=C1\Oc2ccc(C(=O)NCCC[N@@H+]3CCCC[C@H]3C)cc2NC1=O ZINC000032983741 556602311 /nfs/dbraw/zinc/60/23/11/556602311.db2.gz YSKCTSSWCZGIAR-YLPLVBRQSA-N 1 0 449.551 4.062 50 0 IIAARO COc1cc(C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)cc(OC)c1OCc1ccccc1 ZINC000016599859 556616770 /nfs/dbraw/zinc/61/67/70/556616770.db2.gz XVDJFGLGBIBPJL-QFIPXVFZSA-N 1 0 434.536 4.316 50 0 IIAARO C[NH+](C)[C@H](CNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)C1CCCCC1 ZINC000032927009 556656056 /nfs/dbraw/zinc/65/60/56/556656056.db2.gz ABGVUXXEXYDKCU-MRXNPFEDSA-N 1 0 443.901 4.222 50 0 IIAARO O=C(c1ccc(Br)c(F)c1)c1ccccc1C[NH+]1CCC2(CC1)OCCO2 ZINC000043211696 556661557 /nfs/dbraw/zinc/66/15/57/556661557.db2.gz NYXXDXWYQJWBDC-UHFFFAOYSA-N 1 0 434.305 4.158 50 0 IIAARO C[NH+](C)CCNC(=O)c1cccc([C@H]2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)c1 ZINC000033035300 556717720 /nfs/dbraw/zinc/71/77/20/556717720.db2.gz RCOQFIAFBRIYJC-IBGZPJMESA-N 1 0 428.964 4.043 50 0 IIAARO Cc1nc(N2CC[NH+](Cc3ccccc3)CC2)[nH]c(=O)c1Cc1ccc(C(C)(C)C)cc1 ZINC000054274505 556729871 /nfs/dbraw/zinc/72/98/71/556729871.db2.gz HHTZANMKZQDCGL-UHFFFAOYSA-N 1 0 430.596 4.289 50 0 IIAARO FC(F)(F)c1cccc(Cc2noc(CN3CCC[N@H+](Cc4cccs4)CC3)n2)c1 ZINC000019339787 556739760 /nfs/dbraw/zinc/73/97/60/556739760.db2.gz NGQJSKCQEBGWIG-UHFFFAOYSA-N 1 0 436.503 4.449 50 0 IIAARO O=C1c2cccc(N3CC[NH+](Cc4ccccc4)CC3)c2C(=O)N1Cc1ccccc1Cl ZINC000055343344 556740432 /nfs/dbraw/zinc/74/04/32/556740432.db2.gz ZVFZCLQAGROYNB-UHFFFAOYSA-N 1 0 445.950 4.458 50 0 IIAARO C[NH+](C)CCN(Cc1cccnc1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 ZINC000058112209 556758930 /nfs/dbraw/zinc/75/89/30/556758930.db2.gz AEJQTLXBTMTBMG-UHFFFAOYSA-N 1 0 435.494 4.296 50 0 IIAARO CC[NH+](CC)CCN(CC(C)C)C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C ZINC000059352628 556798498 /nfs/dbraw/zinc/79/84/98/556798498.db2.gz BFMXVDXOIPKQMR-UHFFFAOYSA-N 1 0 427.618 4.445 50 0 IIAARO O=C(COc1coc(C[NH+]2CCCCCC2)cc1=O)Nc1cc(Cl)ccc1Cl ZINC000072403861 556829743 /nfs/dbraw/zinc/82/97/43/556829743.db2.gz RFLJNJSLIXVPTH-UHFFFAOYSA-N 1 0 425.312 4.340 50 0 IIAARO Cc1ccc([C@@H](CNC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)[NH+](C)C)cc1 ZINC000062580305 556835913 /nfs/dbraw/zinc/83/59/13/556835913.db2.gz HDAKQDGLQOSIOB-LEWJYISDSA-N 1 0 448.394 4.326 50 0 IIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)[C@@H]1CC(=O)N(C2CCCCCC2)C1 ZINC000004711928 556889985 /nfs/dbraw/zinc/88/99/85/556889985.db2.gz OOJSEVSWYRIHLA-XMMPIXPASA-N 1 0 439.644 4.019 50 0 IIAARO O=C(CC[NH+]1CCN(C/C=C/c2ccccc2)CC1)Nc1ccc(Br)cc1 ZINC000019853081 556930893 /nfs/dbraw/zinc/93/08/93/556930893.db2.gz NZDYPGNMQAEZQV-QPJJXVBHSA-N 1 0 428.374 4.109 50 0 IIAARO COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc4c(cccc4NC(C)=O)n3)C2)cc1OC ZINC000020117805 556987134 /nfs/dbraw/zinc/98/71/34/556987134.db2.gz PVMAPOCKCHKYBN-IBGZPJMESA-N 1 0 447.535 4.305 50 0 IIAARO FC(F)(F)c1cccc(N2CCN([C@@H]3CCC[N@@H+](C4CSCCSC4)C3)CC2)c1 ZINC000020209770 556998610 /nfs/dbraw/zinc/99/86/10/556998610.db2.gz NDCZHWGCUDNLQN-LJQANCHMSA-N 1 0 445.620 4.140 50 0 IIAARO Cc1nn(CN2CC[NH+](Cc3cccc4cccnc43)CC2)c(=S)n1-c1ccccc1 ZINC000022924691 557048247 /nfs/dbraw/zinc/04/82/47/557048247.db2.gz OMYZRDVVCGGTHS-UHFFFAOYSA-N 1 0 430.581 4.035 50 0 IIAARO C[C@H](NC(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 ZINC000022927344 557048850 /nfs/dbraw/zinc/04/88/50/557048850.db2.gz QORFBSCCWXYJRW-NRFANRHFSA-N 1 0 431.555 4.410 50 0 IIAARO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccc(CNC(=O)CCCc3nc(C(C)(C)C)no3)cc2)C1 ZINC000048353902 557072330 /nfs/dbraw/zinc/07/23/30/557072330.db2.gz ZQCVYBXGMNLIFM-RTBURBONSA-N 1 0 426.605 4.484 50 0 IIAARO Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H]([NH2+]CCc5ccccn5)C4=O)cc3)sc2c1 ZINC000033293655 557076302 /nfs/dbraw/zinc/07/63/02/557076302.db2.gz MEZHZWXIFLHLSN-NRFANRHFSA-N 1 0 442.544 4.131 50 0 IIAARO COc1ccc([C@H](C)[NH2+]CC(=O)N(Cc2ccco2)CC(F)(F)F)cc1Br ZINC000049609527 557115519 /nfs/dbraw/zinc/11/55/19/557115519.db2.gz MJSUEQPVFDKLGN-LBPRGKRZSA-N 1 0 449.267 4.292 50 0 IIAARO COc1ccc([C@@H](C)[NH2+]CC(=O)N(Cc2ccco2)CC(F)(F)F)cc1Br ZINC000049609529 557115540 /nfs/dbraw/zinc/11/55/40/557115540.db2.gz MJSUEQPVFDKLGN-GFCCVEGCSA-N 1 0 449.267 4.292 50 0 IIAARO COc1ccc(CCN(C)C(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)cc1OC ZINC000000778816 557173882 /nfs/dbraw/zinc/17/38/82/557173882.db2.gz GASUXNHQYFWJHS-UHFFFAOYSA-N 1 0 430.976 4.270 50 0 IIAARO CC1CC[NH+]([C@@H](CNC(=O)C2CCN(C(=O)c3cccs3)CC2)c2cccs2)CC1 ZINC000024987485 557186757 /nfs/dbraw/zinc/18/67/57/557186757.db2.gz RGENRJFACRMHBU-IBGZPJMESA-N 1 0 445.654 4.251 50 0 IIAARO CC[NH+](CC)[C@@H](CN1CCN(C[C@@H](C)C(=O)c2ccc(O)cc2)CC1)c1ccc(F)cc1 ZINC000096316551 557198452 /nfs/dbraw/zinc/19/84/52/557198452.db2.gz OLQANDAZOREQMH-NLFFAJNJSA-N 1 0 441.591 4.051 50 0 IIAARO Cc1ccc2nc(COc3ccc(C(=O)NC[C@H](c4ccccc4)[NH+](C)C)cc3)cn2c1 ZINC000011595236 557206832 /nfs/dbraw/zinc/20/68/32/557206832.db2.gz GNWLMOQYTZEVPK-XMMPIXPASA-N 1 0 428.536 4.254 50 0 IIAARO COc1ccc(CCNC(=O)C[N@H+]2Cc3ccccc3[C@@H](c3ccccc3)C2)cc1OC ZINC000025397828 557207987 /nfs/dbraw/zinc/20/79/87/557207987.db2.gz JJEYDDYRWOJOBO-XMMPIXPASA-N 1 0 430.548 4.010 50 0 IIAARO O=C(NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)[C@H]1CC(=O)N(C2CCCC2)C1 ZINC000026403498 557240793 /nfs/dbraw/zinc/24/07/93/557240793.db2.gz VFLITMSIVLVBAK-DEOSSOPVSA-N 1 0 445.607 4.357 50 0 IIAARO Cc1c2cc(Br)ccc2oc1C(=O)NCc1ccccc1CN1CCOCC1 ZINC000018213904 557252569 /nfs/dbraw/zinc/25/25/69/557252569.db2.gz AIIZODLZBQWLDR-UHFFFAOYSA-N 1 0 443.341 4.266 50 0 IIAARO Cc1cc2nc(C)c(CCC(=O)NC[C@H](c3ccccc3Cl)[NH+]3CCCC3)c(C)n2n1 ZINC000027344608 557260543 /nfs/dbraw/zinc/26/05/43/557260543.db2.gz SQUNUXMFGSLVFF-JOCHJYFZSA-N 1 0 439.991 4.194 50 0 IIAARO Cc1ccc(C(C)C)c(OCC(=O)NC[C@H](c2ccc(Cl)cc2)N2CC[NH+](C)CC2)c1 ZINC000027793224 557274410 /nfs/dbraw/zinc/27/44/10/557274410.db2.gz OYRSEABCHZMCNK-HSZRJFAPSA-N 1 0 444.019 4.256 50 0 IIAARO CC(C)N1CCc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C(N)=O)C1 ZINC000011667754 557324567 /nfs/dbraw/zinc/32/45/67/557324567.db2.gz MIYKZNSSZNLSPC-UHFFFAOYSA-N 1 0 447.560 4.097 50 0 IIAARO COc1ccc([C@@H](CNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)[NH+]2CCCC2)cc1 ZINC000023487262 557363830 /nfs/dbraw/zinc/36/38/30/557363830.db2.gz XXIDCJBBQGGBNX-HSZRJFAPSA-N 1 0 436.531 4.204 50 0 IIAARO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000023554592 557366259 /nfs/dbraw/zinc/36/62/59/557366259.db2.gz KKUQVLVADUXOMN-DEOSSOPVSA-N 1 0 444.579 4.080 50 0 IIAARO CCC[NH+](CCC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000004882038 557401174 /nfs/dbraw/zinc/40/11/74/557401174.db2.gz HTWGFWIMQAVHLO-RPBOFIJWSA-N 1 0 433.596 4.152 50 0 IIAARO CCOC(=O)C1=NN(c2ccccc2)/C(=C\C2=[NH+]CCc3cc(OC)c(OC)cc32)S1 ZINC000210177610 557510852 /nfs/dbraw/zinc/51/08/52/557510852.db2.gz DEKCXZHITCNIAF-KGENOOAVSA-N 1 0 437.521 4.020 50 0 IIAARO CC[NH+]1CCN(Cc2ccc(Nc3onc(-c4ccc(F)cc4)c3C(=O)OC)cc2)CC1 ZINC000046914461 557513791 /nfs/dbraw/zinc/51/37/91/557513791.db2.gz KSMAQGVPZINKMR-UHFFFAOYSA-N 1 0 438.503 4.148 50 0 IIAARO CCN(CC(F)(F)F)C(=O)[C@@H]1CCC[N@@H+]([C@@H](C(=O)Nc2ccccc2)c2ccccc2)C1 ZINC000106920879 557533323 /nfs/dbraw/zinc/53/33/23/557533323.db2.gz VGTHDNVHMOVQIF-TZIWHRDSSA-N 1 0 447.501 4.489 50 0 IIAARO Cn1ccc2cc(NC(=O)[C@]3(C)CCC(=O)N3C3CC[NH+](Cc4ccccc4)CC3)ccc21 ZINC000108638411 557543383 /nfs/dbraw/zinc/54/33/83/557543383.db2.gz YWIGTKXCSKHRGA-MHZLTWQESA-N 1 0 444.579 4.163 50 0 IIAARO CCC[NH+]1CCN(c2ccc(NC(=O)CCCc3csc(C)n3)c(OCC)c2)CC1 ZINC000225555693 557741688 /nfs/dbraw/zinc/74/16/88/557741688.db2.gz CVSMPQYUPYTJMW-UHFFFAOYSA-N 1 0 430.618 4.344 50 0 IIAARO COc1ccc(C[NH+]2CCC(CNC(=O)C(C)(C)Cc3nc4ccccc4[nH]3)CC2)cc1 ZINC000225604799 557750425 /nfs/dbraw/zinc/75/04/25/557750425.db2.gz JSTLNPDXKDJABC-UHFFFAOYSA-N 1 0 434.584 4.169 50 0 IIAARO CC(C)(C)OC(=O)N1CCC[C@@H]([N@H+](CCOc2ccccc2)Cc2cncnc2)CC1 ZINC000241653392 557846890 /nfs/dbraw/zinc/84/68/90/557846890.db2.gz PUUBTFHNBRNYAT-OAQYLSRUSA-N 1 0 426.561 4.147 50 0 IIAARO CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CC[N@@H+]1CCC[C@H](C)C1 ZINC000002262300 562926622 /nfs/dbraw/zinc/92/66/22/562926622.db2.gz UIRMQYLIOLIYRX-ZDUSSCGKSA-N 1 0 436.350 4.168 50 0 IIAARO COCCCNC(=O)N[C@@H](CCC(C)C)c1c2c(sc1-n1cccc1)C[N@@H+](C)CC2 ZINC000008590217 562951569 /nfs/dbraw/zinc/95/15/69/562951569.db2.gz KBUJTBDLHAWKDI-IBGZPJMESA-N 1 0 432.634 4.340 50 0 IIAARO Cc1cccc([S@@](=O)Cc2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)o2)c1 ZINC000009115375 562967111 /nfs/dbraw/zinc/96/71/11/562967111.db2.gz MSCGFXHORLAVEK-WJOKGBTCSA-N 1 0 436.577 4.290 50 0 IIAARO COc1ccccc1[C@@H]1c2ccc3ccccc3c2Oc2ncn(CC[NH+](C)C)c(=N)c21 ZINC000009348284 562969443 /nfs/dbraw/zinc/96/94/43/562969443.db2.gz CSKLCXHKHIKWDL-JOCHJYFZSA-N 1 0 426.520 4.372 50 0 IIAARO O[C@H](COCc1ccccc1)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104982839 568623121 /nfs/dbraw/zinc/62/31/21/568623121.db2.gz GSEQSROAANZUGX-IZZNHLLZSA-N 1 0 448.538 4.399 50 0 IIAARO COc1ccc([C@@H]2[C@@H](C[NH+]3CCN(c4ccccc4F)CC3)C(=O)N2c2ccccc2)cc1 ZINC000052525190 568658203 /nfs/dbraw/zinc/65/82/03/568658203.db2.gz GZYMWERPYIBWDE-ZEQKJWHPSA-N 1 0 445.538 4.361 50 0 IIAARO Cc1cc(C[NH+]2CCC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(C)o1 ZINC000043954348 568744219 /nfs/dbraw/zinc/74/42/19/568744219.db2.gz MPTXRTGFNXWBRO-UHFFFAOYSA-N 1 0 430.492 4.106 50 0 IIAARO Cc1ccc2occ(C[NH+]3CCC4(CC[C@H](CNC(=O)c5ccccc5)O4)CC3)c(=O)c2c1 ZINC000299755505 568755219 /nfs/dbraw/zinc/75/52/19/568755219.db2.gz ASJXHNVCFIKGDN-JOCHJYFZSA-N 1 0 446.547 4.045 50 0 IIAARO CN(CC1CC[NH+](C[C@@H](O)c2ccccc2)CC1)C(=O)COc1ccc2ccccc2c1 ZINC000083859191 568783795 /nfs/dbraw/zinc/78/37/95/568783795.db2.gz HLMPUXQWTCJCRB-AREMUKBSSA-N 1 0 432.564 4.123 50 0 IIAARO Cc1noc(C)c1C[NH+]1CCC([C@H]2CCCCCN2S(=O)(=O)c2ccccc2)CC1 ZINC000084023367 568789959 /nfs/dbraw/zinc/78/99/59/568789959.db2.gz MBJWVYOBGUDTNT-HSZRJFAPSA-N 1 0 431.602 4.137 50 0 IIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2nc3ccccc3n3cccc23)CC1 ZINC000015676912 568804328 /nfs/dbraw/zinc/80/43/28/568804328.db2.gz NRVJICJTMGTXQJ-QFIPXVFZSA-N 1 0 447.627 4.475 50 0 IIAARO Cc1ccc(-n2ncc(C(=O)NCCC[N@@H+](C)Cc3ccccc3)c2-n2cccc2)cc1 ZINC000015681271 568806400 /nfs/dbraw/zinc/80/64/00/568806400.db2.gz NNQQZFPUXAIREH-UHFFFAOYSA-N 1 0 427.552 4.223 50 0 IIAARO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[NH2+][C@@H](C)c1ccc(Cl)cc1 ZINC000032538550 568812765 /nfs/dbraw/zinc/81/27/65/568812765.db2.gz XNXXXWJYKZRVEA-HNNXBMFYSA-N 1 0 434.993 4.201 50 0 IIAARO C[C@H]1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(C[NH+]4CCCCC4)cc3)ccc2S1 ZINC000015730594 568814203 /nfs/dbraw/zinc/81/42/03/568814203.db2.gz AQWLCKKUQQHMFE-INIZCTEOSA-N 1 0 445.610 4.296 50 0 IIAARO O=C(N[C@H](OC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1cccs1 ZINC000016041409 568868270 /nfs/dbraw/zinc/86/82/70/568868270.db2.gz RVESFUQJOGLCIX-HEHGZKQESA-N 1 0 425.809 4.455 50 0 IIAARO Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)Nc1ccc(N2CC[NH+](C)CC2)c(C)c1 ZINC000032495497 568895936 /nfs/dbraw/zinc/89/59/36/568895936.db2.gz MEDCIPFQAPICOB-VQHVLOKHSA-N 1 0 429.996 4.213 50 0 IIAARO C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1nc(CN2CCCCCC2)cs1 ZINC000013004606 568898994 /nfs/dbraw/zinc/89/89/94/568898994.db2.gz GXBJQWARNDXAMD-RNXZQOMOSA-N 1 0 444.645 4.179 50 0 IIAARO Cc1ccc(CN(Cc2nc(C(=O)NCC[NH+](C)C)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000036073578 568946462 /nfs/dbraw/zinc/94/64/62/568946462.db2.gz FNTSLLJGFZYNRN-NRFANRHFSA-N 1 0 434.584 4.346 50 0 IIAARO CC(C)OC[C@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2Cl)=NO1 ZINC000036146352 568962524 /nfs/dbraw/zinc/96/25/24/568962524.db2.gz DIPUUSKYDCVKJV-UXHICEINSA-N 1 0 434.939 4.260 50 0 IIAARO CC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)CC1CC1 ZINC000036309511 568996123 /nfs/dbraw/zinc/99/61/23/568996123.db2.gz FKTPIQFLWJFSKO-REWPJTCUSA-N 1 0 442.625 4.044 50 0 IIAARO C[NH+](C)CCN(Cc1c(-c2ccccc2)noc1N1CCCC1)C(=O)c1cccc(F)c1 ZINC000036312434 568997829 /nfs/dbraw/zinc/99/78/29/568997829.db2.gz PWJNOJRKFCOTDU-UHFFFAOYSA-N 1 0 436.531 4.285 50 0 IIAARO Cc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@@H](C)O)CC2)c1Cc1ccc(Cl)cc1 ZINC000036340278 569078803 /nfs/dbraw/zinc/07/88/03/569078803.db2.gz MQYYNTZXTBRQIQ-GOSISDBHSA-N 1 0 436.987 4.199 50 0 IIAARO COc1ccc(C2=NN(C(=O)C[NH+]3CCC(C)CC3)[C@@H](c3ccc(F)cc3)C2)c(OC)c1 ZINC000036341336 569079350 /nfs/dbraw/zinc/07/93/50/569079350.db2.gz GKSLXANXORRLRD-HSZRJFAPSA-N 1 0 439.531 4.253 50 0 IIAARO CC[NH+]1CCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@@H]2c2cc(C)ccc2C)CC1 ZINC000036344641 569080315 /nfs/dbraw/zinc/08/03/15/569080315.db2.gz REQYEGTZUHDCOV-AREMUKBSSA-N 1 0 432.612 4.235 50 0 IIAARO CC[NH+]1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000036345057 569080436 /nfs/dbraw/zinc/08/04/36/569080436.db2.gz CMEPTFJVCLQOLS-DEOSSOPVSA-N 1 0 439.003 4.272 50 0 IIAARO COC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F)C(C)C ZINC000036346589 569081412 /nfs/dbraw/zinc/08/14/12/569081412.db2.gz DSOFQQKFZIXNMA-FQEVSTJZSA-N 1 0 445.510 4.469 50 0 IIAARO O=C(NC1CC[NH+](C2CC2)CC1)c1cnn(-c2cccc(C(F)(F)F)c2)c1-n1cccc1 ZINC000036397009 569100144 /nfs/dbraw/zinc/10/01/44/569100144.db2.gz NPTVZZKGLNPJNA-UHFFFAOYSA-N 1 0 443.473 4.038 50 0 IIAARO O=C(CSc1nccnc1Oc1ccccc1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000065111077 569106247 /nfs/dbraw/zinc/10/62/47/569106247.db2.gz OLPXKNZXOZEGIP-UHFFFAOYSA-N 1 0 434.565 4.142 50 0 IIAARO COc1ccc(-c2nnc(SCCN3CCO[C@H](C)C3)n2CCc2ccccc2)cc1 ZINC000170605468 569143682 /nfs/dbraw/zinc/14/36/82/569143682.db2.gz YAWWQXHJEFTFAP-LJQANCHMSA-N 1 0 438.597 4.009 50 0 IIAARO CC[N@H+](C)[C@@H](C(=O)NCc1cccc(-c2nc(-c3ccncc3)no2)c1)c1ccccc1 ZINC000170610180 569145150 /nfs/dbraw/zinc/14/51/50/569145150.db2.gz NYIJNUAIJUBLTQ-JOCHJYFZSA-N 1 0 427.508 4.108 50 0 IIAARO O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000014076265 569157651 /nfs/dbraw/zinc/15/76/51/569157651.db2.gz ONFHZOZZIIQQKU-OAQYLSRUSA-N 1 0 446.517 4.270 50 0 IIAARO C[C@@H](NC(=O)[C@H]1CCC[N@@H+]1C1CCN(CC(F)(F)F)CC1)c1ccc2c(c1)CCCC2 ZINC000089905069 569167223 /nfs/dbraw/zinc/16/72/23/569167223.db2.gz NEFHOOWMPJESDE-VGOFRKELSA-N 1 0 437.550 4.234 50 0 IIAARO COc1ccc(C[NH2+]CCC(=O)N(C)Cc2ccccc2Br)cc1Cl ZINC000237337325 569180136 /nfs/dbraw/zinc/18/01/36/569180136.db2.gz VSZKDNVAMLOVCS-UHFFFAOYSA-N 1 0 425.754 4.249 50 0 IIAARO O=C(NC[C@@H]1CCC[N@H+](Cc2ccc(OC[C@H]3CCCO3)cc2)C1)Nc1cccc(F)c1 ZINC000252517206 569189349 /nfs/dbraw/zinc/18/93/49/569189349.db2.gz BYCCIOMJJFAVHW-GBXCKJPGSA-N 1 0 441.547 4.417 50 0 IIAARO C[N@@H+]1CCN(Cc2c(Br)cncc2Br)[C@@H](c2ccccc2)C1 ZINC000252522914 569189580 /nfs/dbraw/zinc/18/95/80/569189580.db2.gz BJTLYXPAVSPBDR-QGZVFWFLSA-N 1 0 425.168 4.095 50 0 IIAARO CCOCCN1CC[N@H+](C[C@@H](C)C(=O)c2ccccc2NC(=O)OC(C)(C)C)C[C@H]1CC ZINC000252550215 569190911 /nfs/dbraw/zinc/19/09/11/569190911.db2.gz SHTSUYDYNQWHCN-WOJBJXKFSA-N 1 0 447.620 4.285 50 0 IIAARO C[N@@H+]1CCC[C@@H](COC(=O)c2ccc(CNC(N)=O)cc2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000078822690 569319434 /nfs/dbraw/zinc/31/94/34/569319434.db2.gz FDPGNVYSDLXEBN-ICSRJNTNSA-N 1 0 449.473 4.114 50 0 IIAARO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CC[NH+](C2CCCCC2)CC1 ZINC000020131666 569335425 /nfs/dbraw/zinc/33/54/25/569335425.db2.gz RIEIQUYYWMIZJH-UHFFFAOYSA-N 1 0 444.601 4.000 50 0 IIAARO O=C([C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12)N1CC[NH+](C2CCCCC2)CC1 ZINC000020138951 569336120 /nfs/dbraw/zinc/33/61/20/569336120.db2.gz SLIZCCINQZPUTQ-UIOOFZCWSA-N 1 0 443.591 4.000 50 0 IIAARO CCOc1ccc(CNC(=S)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)cc1 ZINC000020153887 569353524 /nfs/dbraw/zinc/35/35/24/569353524.db2.gz BULYXNYPHXVDPG-UHFFFAOYSA-N 1 0 449.624 4.180 50 0 IIAARO CCOC(CNC(=O)[C@H]1CCC[N@H+](Cc2nc(-c3ccc(Cl)cc3)oc2C)C1)OCC ZINC000020240821 569357708 /nfs/dbraw/zinc/35/77/08/569357708.db2.gz GGVHMLSOCVFPAO-SFHVURJKSA-N 1 0 449.979 4.031 50 0 IIAARO Cc1cccc2c1-c1sc(C(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)cc1CO2 ZINC000020355765 569361435 /nfs/dbraw/zinc/36/14/35/569361435.db2.gz AEIHHAKFNHBPEC-UHFFFAOYSA-N 1 0 447.604 4.164 50 0 IIAARO O=C(c1ccc(Oc2ccc(Br)cc2)nc1)N1CC[NH+](C2CCCC2)CC1 ZINC000095351104 569362053 /nfs/dbraw/zinc/36/20/53/569362053.db2.gz RXOGZSGUJFEUFZ-UHFFFAOYSA-N 1 0 430.346 4.337 50 0 IIAARO CC(C)(C)OC(=O)N1CC[C@]2(C1)C[C@@H](NC1CC[NH+](C3CC3)CC1)c1ccccc1O2 ZINC000095455516 569368507 /nfs/dbraw/zinc/36/85/07/569368507.db2.gz ODSHSRYFLRJJFN-PXDATVDWSA-N 1 0 427.589 4.106 50 0 IIAARO O=C(NCc1ccccc1C[N@H+]1CCC[C@@H]1CO)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl ZINC000096007062 569379454 /nfs/dbraw/zinc/37/94/54/569379454.db2.gz QQJLRDKXZYPOCO-GIVPXCGWSA-N 1 0 433.379 4.370 50 0 IIAARO Cc1c(C(=O)N[C@H](c2ccc(F)c(F)c2)C(C)(C)[NH+]2CCCC2)cnn1-c1ccccn1 ZINC000096011860 569379907 /nfs/dbraw/zinc/37/99/07/569379907.db2.gz YQACYOYPRWHKGL-JOCHJYFZSA-N 1 0 439.510 4.199 50 0 IIAARO COc1ccc(OC)c([C@H](CCN2CC[NH+](C)CC2)Oc2cccc(C(F)(F)F)c2)c1 ZINC000096281685 569390078 /nfs/dbraw/zinc/39/00/78/569390078.db2.gz GZOYZXLNVKLCJB-QFIPXVFZSA-N 1 0 438.490 4.480 50 0 IIAARO CC[NH+](CC)CCCN[C@@H](C)C(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21 ZINC000096562097 569401080 /nfs/dbraw/zinc/40/10/80/569401080.db2.gz CEWPUJLDWOJZPB-INIZCTEOSA-N 1 0 428.964 4.280 50 0 IIAARO Cc1noc(C)c1COc1ccc(C(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)cc1 ZINC000008390767 569462713 /nfs/dbraw/zinc/46/27/13/569462713.db2.gz IUUFMAQZAIZCHG-OAQYLSRUSA-N 1 0 425.554 4.499 50 0 IIAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000008861996 569480116 /nfs/dbraw/zinc/48/01/16/569480116.db2.gz IUDZVAYLYRJRMA-JOCHJYFZSA-N 1 0 430.508 4.073 50 0 IIAARO O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000008900412 569484126 /nfs/dbraw/zinc/48/41/26/569484126.db2.gz XGZDLQXVIOBWBD-UHFFFAOYSA-N 1 0 428.532 4.209 50 0 IIAARO COc1ccc(NC(=O)c2ccc(C[N@H+](Cc3ccc(C(N)=O)cc3)C3CC3)cc2)cc1 ZINC000040059786 569484807 /nfs/dbraw/zinc/48/48/07/569484807.db2.gz XTBJKGLXAHNPFS-UHFFFAOYSA-N 1 0 429.520 4.211 50 0 IIAARO CC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)CC(C)C ZINC000245281341 569502119 /nfs/dbraw/zinc/50/21/19/569502119.db2.gz XIYRZRKEMXNQIO-NZQKXSOJSA-N 1 0 444.641 4.290 50 0 IIAARO O=c1oc2c(ccc3c2CN(C2CC[NH+](Cc4ccccc4)CC2)CO3)c2c1CCCC2 ZINC000009130627 569506134 /nfs/dbraw/zinc/50/61/34/569506134.db2.gz ZAIXZBROZAMWIW-UHFFFAOYSA-N 1 0 430.548 4.488 50 0 IIAARO CC(=O)Nc1ccc([C@H](CC(=O)N2CCN(c3cc(C)ccc3C)CC2)[NH+]2CCCC2)cc1 ZINC000040455666 569506561 /nfs/dbraw/zinc/50/65/61/569506561.db2.gz YWZSLNWANQDCIZ-SANMLTNESA-N 1 0 448.611 4.138 50 0 IIAARO Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(F)cc1)N(CCC[NH+](C)C)C3=O ZINC000009328240 569522839 /nfs/dbraw/zinc/52/28/39/569522839.db2.gz XEDHBZVMKHGHLL-HXUWFJFHSA-N 1 0 428.891 4.391 50 0 IIAARO CN(C(=O)[C@H]1C[C@H]1c1ccc(Br)cc1)C1CC[NH+](CCc2ccncc2)CC1 ZINC000070038451 569529379 /nfs/dbraw/zinc/52/93/79/569529379.db2.gz OXIXMWBFDLHHNS-VXKWHMMOSA-N 1 0 442.401 4.113 50 0 IIAARO COc1cccc2c1OC1(CC[NH+](C(C)C)CC1)N1N=C(c3ccc4c(c3)OCCO4)C[C@H]21 ZINC000009461557 569537113 /nfs/dbraw/zinc/53/71/13/569537113.db2.gz INFUCCPJKLPGGA-OAQYLSRUSA-N 1 0 449.551 4.210 50 0 IIAARO CC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CCC[N@@H+]1CCCC[C@@H]1CC ZINC000009473186 569539044 /nfs/dbraw/zinc/53/90/44/569539044.db2.gz BQFCIGRRUIVPIV-OALUTQOASA-N 1 0 444.645 4.058 50 0 IIAARO CC[NH+](CC)CCN(C(=O)Cc1ccc2c(c1)OCO2)c1nc2c(cccc2C)s1 ZINC000009520998 569544401 /nfs/dbraw/zinc/54/44/01/569544401.db2.gz ANTPCCIZXFDAJW-UHFFFAOYSA-N 1 0 425.554 4.251 50 0 IIAARO C[NH+](C)CCN(C(=O)c1cc2ccccc2oc1=O)c1nc2ccc(Cl)cc2s1 ZINC000009603887 569551838 /nfs/dbraw/zinc/55/18/38/569551838.db2.gz RHPASJBYFWCSDF-UHFFFAOYSA-N 1 0 427.913 4.265 50 0 IIAARO CC1CC[NH+](CCCNC(=O)c2cn(C3CCCC3)c(=O)c3c2c2ccccc2n3C)CC1 ZINC000009674010 569559030 /nfs/dbraw/zinc/55/90/30/569559030.db2.gz FFQLXWYHFTZDIZ-UHFFFAOYSA-N 1 0 448.611 4.460 50 0 IIAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000009727854 569564054 /nfs/dbraw/zinc/56/40/54/569564054.db2.gz LIRULGLPWGQGQB-QHCPKHFHSA-N 1 0 444.535 4.463 50 0 IIAARO COc1ccc([C@H](CNC(=O)c2c(C)nn(Cc3ccccc3)c2C)[NH+]2CCCC2)cc1 ZINC000009762405 569566401 /nfs/dbraw/zinc/56/64/01/569566401.db2.gz YYFWMASRNLHLIO-DEOSSOPVSA-N 1 0 432.568 4.124 50 0 IIAARO COc1ccc([C@@H](CNC(=O)Cc2csc(-c3ccc(F)cc3)n2)[NH+]2CCCC2)cc1 ZINC000009767687 569566955 /nfs/dbraw/zinc/56/69/55/569566955.db2.gz HXPJBNNZOGZNFL-JOCHJYFZSA-N 1 0 439.556 4.454 50 0 IIAARO COc1cc(CNc2[nH+]cc(-c3cccc(Br)c3)n2C)cc(OC)c1OC ZINC000009805796 569568808 /nfs/dbraw/zinc/56/88/08/569568808.db2.gz MHXVDRQDWRNIEK-UHFFFAOYSA-N 1 0 432.318 4.488 50 0 IIAARO CCC[NH+]1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccc4c(c3)OCO4)=NN12 ZINC000010214412 569579172 /nfs/dbraw/zinc/57/91/72/569579172.db2.gz HVGAINKJRAMERO-HXUWFJFHSA-N 1 0 435.524 4.170 50 0 IIAARO Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(OC(C)C)c1)N(CC[NH+](C)C)C3=O ZINC000010233108 569579524 /nfs/dbraw/zinc/57/95/24/569579524.db2.gz HPUIRUWQRKUBIZ-HSZRJFAPSA-N 1 0 434.536 4.304 50 0 IIAARO CC[NH+](CC)CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1cccc(OC)c1 ZINC000010233113 569579528 /nfs/dbraw/zinc/57/95/28/569579528.db2.gz DCEUDXVNAYWKIF-HSZRJFAPSA-N 1 0 434.536 4.305 50 0 IIAARO O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1cccc2ccccc21)[NH+]1CCCC1 ZINC000010333897 569581056 /nfs/dbraw/zinc/58/10/56/569581056.db2.gz MFDSRIPKSNCLQO-QHCPKHFHSA-N 1 0 435.955 4.063 50 0 IIAARO CC1CC[NH+](C[C@H]2CCCN(C(=O)Cn3c4ccccc4nc3SC(F)F)C2)CC1 ZINC000071847916 569582410 /nfs/dbraw/zinc/58/24/10/569582410.db2.gz KKJURSDIDSZACZ-QGZVFWFLSA-N 1 0 436.572 4.322 50 0 IIAARO