smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(CCNC(=O)c2cn(CC[NH+]3CCOCC3)nn2)nc2c1CCCC2 ZINC000019228650 210233511 /nfs/dbraw/zinc/23/35/11/210233511.db2.gz VIYBZDHGZRIYLY-UHFFFAOYSA-N 1 2 399.499 0.560 50 0 GCAALO Cc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)cc1Cl ZINC000019991844 530147278 /nfs/dbraw/zinc/14/72/78/530147278.db2.gz GFXZTTBYLFQCKQ-UHFFFAOYSA-N 1 2 389.905 0.863 50 0 GCAALO CS(=O)(=O)c1cccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000035360226 530170751 /nfs/dbraw/zinc/17/07/51/530170751.db2.gz NUUJMAGJBIZXKS-UHFFFAOYSA-N 1 2 381.479 0.996 50 0 GCAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CC3)cc2)CC1 ZINC000035877349 530171308 /nfs/dbraw/zinc/17/13/08/530171308.db2.gz VFHZKZMFBISMLQ-UHFFFAOYSA-N 1 2 382.511 0.846 50 0 GCAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCc2cnn(C)c2)cc1 ZINC000014952080 210131679 /nfs/dbraw/zinc/13/16/79/210131679.db2.gz TUNVLRSUBPQUCY-GOSISDBHSA-N 1 2 385.468 0.826 50 0 GCAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCc2cnn(C)c2)cc1 ZINC000014952080 210131684 /nfs/dbraw/zinc/13/16/84/210131684.db2.gz TUNVLRSUBPQUCY-GOSISDBHSA-N 1 2 385.468 0.826 50 0 GCAALO O=S(=O)(NC1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1)c1ccc(F)cc1F ZINC000575414783 530686887 /nfs/dbraw/zinc/68/68/87/530686887.db2.gz SIDHYGADVASORC-ZDUSSCGKSA-N 1 2 394.465 0.895 50 0 GCAALO Cc1cc(S(=O)(=O)N2CC[NH+](C[C@H](O)Cn3cccn3)CC2)c(C)s1 ZINC000171638063 530698260 /nfs/dbraw/zinc/69/82/60/530698260.db2.gz XHRBDRMDLQBCKL-HNNXBMFYSA-N 1 2 384.527 0.929 50 0 GCAALO Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]C[C@H]2CCCO2)ccc1F ZINC000013371806 530904533 /nfs/dbraw/zinc/90/45/33/530904533.db2.gz YGYIVCUBXXZALK-KCXAZCMYSA-N 1 2 391.486 0.842 50 0 GCAALO COc1cccc(NC(=O)[C@H]2CC(=O)Nc3[nH+]c(N4CCOCC4)nc(N)c32)c1 ZINC000013685942 210079089 /nfs/dbraw/zinc/07/90/89/210079089.db2.gz GSQBMJZNFKIWDR-ZDUSSCGKSA-N 1 2 398.423 0.969 50 0 GCAALO COc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCCCn1cccn1 ZINC000013595594 210070670 /nfs/dbraw/zinc/07/06/70/210070670.db2.gz QHKLJOJNHCIZQU-KRWDZBQOSA-N 1 2 385.468 0.789 50 0 GCAALO COc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCCCn1cccn1 ZINC000013595594 210070673 /nfs/dbraw/zinc/07/06/73/210070673.db2.gz QHKLJOJNHCIZQU-KRWDZBQOSA-N 1 2 385.468 0.789 50 0 GCAALO COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccncc2)cc1 ZINC000013371684 210060292 /nfs/dbraw/zinc/06/02/92/210060292.db2.gz AERZPNAJQGJUQV-IRXDYDNUSA-N 1 2 396.490 0.819 50 0 GCAALO O=S(=O)(c1cccs1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000036708270 209847561 /nfs/dbraw/zinc/84/75/61/209847561.db2.gz XMZGJXONILMPBA-UHFFFAOYSA-N 1 2 395.510 0.886 50 0 GCAALO O=S(=O)(c1cccs1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000036708270 209847567 /nfs/dbraw/zinc/84/75/67/209847567.db2.gz XMZGJXONILMPBA-UHFFFAOYSA-N 1 2 395.510 0.886 50 0 GCAALO Cc1cc(C(=O)N[C@@H]2CC[N@H+](Cc3cscn3)C[C@H]2O)c(=O)n(C)c1C ZINC000299800968 212041692 /nfs/dbraw/zinc/04/16/92/212041692.db2.gz WPPRXPFAAXHUMX-HZPDHXFCSA-N 1 2 376.482 0.824 50 0 GCAALO Cc1cc(C(=O)N[C@@H]2CC[N@@H+](Cc3cscn3)C[C@H]2O)c(=O)n(C)c1C ZINC000299800968 212041696 /nfs/dbraw/zinc/04/16/96/212041696.db2.gz WPPRXPFAAXHUMX-HZPDHXFCSA-N 1 2 376.482 0.824 50 0 GCAALO O=C(C[NH+]1CCN(c2ncccn2)CC1)NC1CCN(c2cnccn2)CC1 ZINC000299798991 212039531 /nfs/dbraw/zinc/03/95/31/212039531.db2.gz UUJDNIGJSNDKGK-UHFFFAOYSA-N 1 2 382.472 0.174 50 0 GCAALO Cc1cn2c3c(nc2n1-c1ccc([NH+](C)C)cc1)n(C)c(=O)n(CCCO)c3=O ZINC000009421150 204311804 /nfs/dbraw/zinc/31/18/04/204311804.db2.gz MOXGLYBCFNKIST-UHFFFAOYSA-N 1 2 396.451 0.895 50 0 GCAALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCC[C@H](CNS(=O)(=O)N(C)C)C1 ZINC000011665331 204350125 /nfs/dbraw/zinc/35/01/25/204350125.db2.gz QDZOBKWFDXBKQP-OAHLLOKOSA-N 1 2 398.529 0.966 50 0 GCAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCC(C)(C)CO ZINC000011879984 204361436 /nfs/dbraw/zinc/36/14/36/204361436.db2.gz QDWCOLLMPJKSMS-INIZCTEOSA-N 1 2 377.485 0.911 50 0 GCAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCC(C)(C)CO ZINC000011879984 204361440 /nfs/dbraw/zinc/36/14/40/204361440.db2.gz QDWCOLLMPJKSMS-INIZCTEOSA-N 1 2 377.485 0.911 50 0 GCAALO CCS(=O)(=O)c1ncc(C[N@H+](C)CCCN2CCOCC2)n1CCOC ZINC000011936201 204364797 /nfs/dbraw/zinc/36/47/97/204364797.db2.gz FXDZPHWAEWIXSL-UHFFFAOYSA-N 1 2 388.534 0.477 50 0 GCAALO CCS(=O)(=O)c1ncc(C[N@@H+](C)CCCN2CCOCC2)n1CCOC ZINC000011936201 204364800 /nfs/dbraw/zinc/36/48/00/204364800.db2.gz FXDZPHWAEWIXSL-UHFFFAOYSA-N 1 2 388.534 0.477 50 0 GCAALO COc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCCCn1cc[nH+]c1 ZINC000012317041 204394879 /nfs/dbraw/zinc/39/48/79/204394879.db2.gz HKAGXNDVZQMOBA-QGZVFWFLSA-N 1 2 385.468 0.789 50 0 GCAALO O=C(CCCN1C(=O)CNC1=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000014235297 204530142 /nfs/dbraw/zinc/53/01/42/204530142.db2.gz HKCDBIPATOFGQT-UHFFFAOYSA-N 1 2 386.452 0.598 50 0 GCAALO COc1ccc(CN2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1F ZINC000036396645 205016935 /nfs/dbraw/zinc/01/69/35/205016935.db2.gz BCOZMUDFKBTKJP-UHFFFAOYSA-N 1 2 386.493 0.444 50 0 GCAALO COC(=O)c1ccc(S(=O)(=O)N2CC[NH+](CCn3cccn3)CC2)cc1 ZINC000077190848 205033528 /nfs/dbraw/zinc/03/35/28/205033528.db2.gz CKWUZODDXPFXPE-UHFFFAOYSA-N 1 2 378.454 0.676 50 0 GCAALO Cn1cc[nH+]c1[C@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)c1ccccc1 ZINC000039539214 205043458 /nfs/dbraw/zinc/04/34/58/205043458.db2.gz UAZIGFHNQSYENK-MRXNPFEDSA-N 1 2 377.408 0.769 50 0 GCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O ZINC000046884889 205108179 /nfs/dbraw/zinc/10/81/79/205108179.db2.gz WYCAUUGWSLVMKS-VBKZILBWSA-N 1 2 386.452 0.217 50 0 GCAALO CC[C@H](C)NC(=O)C[NH+]1CCN(CN2C(=O)NC3(CCC(C)CC3)C2=O)CC1 ZINC000058666405 205177602 /nfs/dbraw/zinc/17/76/02/205177602.db2.gz LCELLORAVIAJGW-NGEICVOHSA-N 1 2 393.532 0.977 50 0 GCAALO CCN1C(=O)[C@H]2[C@@H](c3c[nH+]cn3C)N[C@](C(=O)OC)(c3ccccc3)[C@H]2C1=O ZINC000065374756 205232726 /nfs/dbraw/zinc/23/27/26/205232726.db2.gz KJBRLOMAPAJQNN-AXHMDWHKSA-N 1 2 382.420 0.754 50 0 GCAALO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NC[C@H]3CCCO3)cc2)CC1 ZINC000067621450 205250905 /nfs/dbraw/zinc/25/09/05/205250905.db2.gz WIOSQYZWRWNQAM-QGZVFWFLSA-N 1 2 381.498 0.673 50 0 GCAALO Cc1nc(CCNC(=O)[C@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)sc1C ZINC000067770790 205258758 /nfs/dbraw/zinc/25/87/58/205258758.db2.gz OXFJYCBPBDCAAC-INIZCTEOSA-N 1 2 394.541 0.989 50 0 GCAALO CN1c2cc(C(=O)N3CCOCC3)ccc2OC[C@H]1CC(=O)NCc1[nH]cc[nH+]1 ZINC000067856593 205263945 /nfs/dbraw/zinc/26/39/45/205263945.db2.gz WACOOAQZJDDUIC-OAHLLOKOSA-N 1 2 399.451 0.786 50 0 GCAALO C[C@H](NC(=O)c1coc(CN2CC[NH+](Cc3ccccc3)CC2)n1)c1nn[nH]n1 ZINC000067852479 205264679 /nfs/dbraw/zinc/26/46/79/205264679.db2.gz PDFTXOWUQGNCAB-AWEZNQCLSA-N 1 2 396.455 0.997 50 0 GCAALO Cc1noc(C)c1CN1CC[NH+](C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 ZINC000071280571 205279209 /nfs/dbraw/zinc/27/92/09/205279209.db2.gz NYYYOLGDVPYDMT-CQSZACIVSA-N 1 2 379.461 0.100 50 0 GCAALO Cc1noc(C)c1C[NH+]1CCN(C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 ZINC000071280571 205279213 /nfs/dbraw/zinc/27/92/13/205279213.db2.gz NYYYOLGDVPYDMT-CQSZACIVSA-N 1 2 379.461 0.100 50 0 GCAALO COc1ccccc1OC[C@H](O)C[NH+]1CCN(CC(=O)N2CCCC2)CC1 ZINC000071280315 205279665 /nfs/dbraw/zinc/27/96/65/205279665.db2.gz PCKOJSGOMYIKSB-QGZVFWFLSA-N 1 2 377.485 0.675 50 0 GCAALO COc1ccccc1OC[C@H](O)CN1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000071280315 205279668 /nfs/dbraw/zinc/27/96/68/205279668.db2.gz PCKOJSGOMYIKSB-QGZVFWFLSA-N 1 2 377.485 0.675 50 0 GCAALO COc1cccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCC(CO)CC2)c1 ZINC000072121694 205307738 /nfs/dbraw/zinc/30/77/38/205307738.db2.gz GUDHWCDOIWMSSE-GOSISDBHSA-N 1 2 375.469 0.617 50 0 GCAALO COc1cccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCC(CO)CC2)c1 ZINC000072121694 205307741 /nfs/dbraw/zinc/30/77/41/205307741.db2.gz GUDHWCDOIWMSSE-GOSISDBHSA-N 1 2 375.469 0.617 50 0 GCAALO CCN(CCO)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(C)c1C ZINC000072164835 205316326 /nfs/dbraw/zinc/31/63/26/205316326.db2.gz FNTJKHRESLEFCZ-QGZVFWFLSA-N 1 2 377.485 0.843 50 0 GCAALO CCN(CCO)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(C)c1C ZINC000072164835 205316329 /nfs/dbraw/zinc/31/63/29/205316329.db2.gz FNTJKHRESLEFCZ-QGZVFWFLSA-N 1 2 377.485 0.843 50 0 GCAALO Cn1c(C[NH+]2CCCC2)nnc1[C@@H]1CCCN(C(=O)CN2CCOCC2)C1 ZINC000072463383 205354161 /nfs/dbraw/zinc/35/41/61/205354161.db2.gz KNMCOPNDMPGUHL-MRXNPFEDSA-N 1 2 376.505 0.449 50 0 GCAALO COc1coc(C(=O)N2CCC[C@H](c3nnc(C[NH+](C)C)n3C)C2)cc1=O ZINC000072481144 205354734 /nfs/dbraw/zinc/35/47/34/205354734.db2.gz FTPLAZRHNBQKDZ-LBPRGKRZSA-N 1 2 375.429 0.858 50 0 GCAALO C[C@@H]1CN(C(=O)[C@H]2CC[C@@H](NC(=O)c3[nH]nc4c3C[N@H+](C)CC4)C2)C[C@H](C)O1 ZINC000072419676 205347572 /nfs/dbraw/zinc/34/75/72/205347572.db2.gz HYTXCKWCOKFYBU-LJISPDSOSA-N 1 2 389.500 0.932 50 0 GCAALO C[C@@H]1CN(C(=O)[C@H]2CC[C@@H](NC(=O)c3[nH]nc4c3C[N@@H+](C)CC4)C2)C[C@H](C)O1 ZINC000072419676 205347575 /nfs/dbraw/zinc/34/75/75/205347575.db2.gz HYTXCKWCOKFYBU-LJISPDSOSA-N 1 2 389.500 0.932 50 0 GCAALO CN(C)C(=O)CN1CC[N@H+](CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077470007 205364709 /nfs/dbraw/zinc/36/47/09/205364709.db2.gz FSIFIHIZOVBFFG-ZWKOTPCHSA-N 1 2 379.526 0.491 50 0 GCAALO CN(C)C(=O)CN1CC[N@@H+](CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077470007 205364712 /nfs/dbraw/zinc/36/47/12/205364712.db2.gz FSIFIHIZOVBFFG-ZWKOTPCHSA-N 1 2 379.526 0.491 50 0 GCAALO C[N@H+](CC(=O)N[C@@H]1CCN(C(=O)c2ccccn2)C[C@H]1O)Cc1ccncc1 ZINC000244811683 206131021 /nfs/dbraw/zinc/13/10/21/206131021.db2.gz SJFKINDTNAJEDQ-SJLPKXTDSA-N 1 2 383.452 0.300 50 0 GCAALO C[N@@H+](CC(=O)N[C@@H]1CCN(C(=O)c2ccccn2)C[C@H]1O)Cc1ccncc1 ZINC000244811683 206131028 /nfs/dbraw/zinc/13/10/28/206131028.db2.gz SJFKINDTNAJEDQ-SJLPKXTDSA-N 1 2 383.452 0.300 50 0 GCAALO CCn1c(Cn2cc[nH+]c2)nnc1C1CCN(C(=O)Cn2nnnc2C)CC1 ZINC000096152466 211311664 /nfs/dbraw/zinc/31/16/64/211311664.db2.gz ZILZIHVYLTYVSJ-UHFFFAOYSA-N 1 2 384.448 0.244 50 0 GCAALO CNC(=O)c1ccc(C[N@@H+]2C[C@H]3C[NH+](C4CCOCC4)C[C@@]3(C(=O)[O-])C2)o1 ZINC000096132500 211303530 /nfs/dbraw/zinc/30/35/30/211303530.db2.gz MXCSVELYCVLEQY-DJJJIMSYSA-N 1 2 377.441 0.637 50 0 GCAALO CNC(=O)c1ccc(C[N@H+]2C[C@H]3C[NH+](C4CCOCC4)C[C@@]3(C(=O)[O-])C2)o1 ZINC000096132500 211303535 /nfs/dbraw/zinc/30/35/35/211303535.db2.gz MXCSVELYCVLEQY-DJJJIMSYSA-N 1 2 377.441 0.637 50 0 GCAALO CNC(=O)c1ccc(C[NH+]2C[C@H]3C[N@@H+](C4CCOCC4)C[C@@]3(C(=O)[O-])C2)o1 ZINC000096132500 211303539 /nfs/dbraw/zinc/30/35/39/211303539.db2.gz MXCSVELYCVLEQY-DJJJIMSYSA-N 1 2 377.441 0.637 50 0 GCAALO CNC(=O)c1ccc(C[NH+]2C[C@H]3C[N@H+](C4CCOCC4)C[C@@]3(C(=O)[O-])C2)o1 ZINC000096132500 211303542 /nfs/dbraw/zinc/30/35/42/211303542.db2.gz MXCSVELYCVLEQY-DJJJIMSYSA-N 1 2 377.441 0.637 50 0 GCAALO Cc1nnc(C[NH+]2CCC(c3nnc(CN4CCC(O)CC4)n3C)CC2)o1 ZINC000096137372 211305548 /nfs/dbraw/zinc/30/55/48/211305548.db2.gz WIMUEAAZARHPFS-UHFFFAOYSA-N 1 2 375.477 0.843 50 0 GCAALO Cc1ccc2[nH+]c(CNC(=O)CCn3nnnc3CN3CCOCC3)cn2c1 ZINC000095508623 211260938 /nfs/dbraw/zinc/26/09/38/211260938.db2.gz COKFWYOQARGVIM-UHFFFAOYSA-N 1 2 384.444 0.168 50 0 GCAALO CS(=O)(=O)N1CCO[C@H](CNC(=O)Cn2cc[nH+]c2-c2ccccc2)C1 ZINC000095503589 211254701 /nfs/dbraw/zinc/25/47/01/211254701.db2.gz RKKLOJMMVREKTE-OAHLLOKOSA-N 1 2 378.454 0.327 50 0 GCAALO Cc1nn(C)cc1NC(=O)C[N@@H+]1CC[C@@]2(O)CCN(C(=O)C3CCC3)C[C@H]2C1 ZINC000095502326 211254725 /nfs/dbraw/zinc/25/47/25/211254725.db2.gz LQCXPIYTTTXVQY-OXQOHEQNSA-N 1 2 389.500 0.752 50 0 GCAALO Cc1nn(C)cc1NC(=O)C[N@H+]1CC[C@@]2(O)CCN(C(=O)C3CCC3)C[C@H]2C1 ZINC000095502326 211254726 /nfs/dbraw/zinc/25/47/26/211254726.db2.gz LQCXPIYTTTXVQY-OXQOHEQNSA-N 1 2 389.500 0.752 50 0 GCAALO O=C(NC[C@@H]1CCCO1)c1cccc(S(=O)(=O)NCCn2cc[nH+]c2)c1 ZINC000095388813 211236664 /nfs/dbraw/zinc/23/66/64/211236664.db2.gz WLYRTGNRKTYKRB-HNNXBMFYSA-N 1 2 378.454 0.770 50 0 GCAALO COC(=O)c1sccc1NC(=O)C(=O)NC[C@@H](c1cnn(C)c1)[NH+](C)C ZINC000095461386 211243968 /nfs/dbraw/zinc/24/39/68/211243968.db2.gz VOEKSCIWKLLEMO-LBPRGKRZSA-N 1 2 379.442 0.626 50 0 GCAALO Cc1nnc(CCC(=O)N2CCC[C@H](c3nnc(Cn4cc[nH+]c4)n3C)C2)[nH]1 ZINC000095363430 211226348 /nfs/dbraw/zinc/22/63/48/211226348.db2.gz QSDVFIIMIQCVDW-AWEZNQCLSA-N 1 2 383.460 0.825 50 0 GCAALO O=C1CCC2(CCN(S(=O)(=O)c3cn[nH]c3)CC2)CN1CCc1c[nH+]c[nH]1 ZINC000091872462 211210436 /nfs/dbraw/zinc/21/04/36/211210436.db2.gz HLGHTWJKCGKARI-UHFFFAOYSA-N 1 2 392.485 0.769 50 0 GCAALO O=C1CCC2(CCN(S(=O)(=O)c3cn[nH]c3)CC2)CN1CCc1c[nH]c[nH+]1 ZINC000091872462 211210439 /nfs/dbraw/zinc/21/04/39/211210439.db2.gz HLGHTWJKCGKARI-UHFFFAOYSA-N 1 2 392.485 0.769 50 0 GCAALO C[C@@H](C(=O)N1CCC2(CCC(=O)N(CCc3c[nH+]c[nH]3)C2)CC1)n1cnnn1 ZINC000092077422 211214609 /nfs/dbraw/zinc/21/46/09/211214609.db2.gz XWFRGMSXDSSXDW-AWEZNQCLSA-N 1 2 386.460 0.431 50 0 GCAALO C[C@@H](C(=O)N1CCC2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)CC1)n1cnnn1 ZINC000092077422 211214613 /nfs/dbraw/zinc/21/46/13/211214613.db2.gz XWFRGMSXDSSXDW-AWEZNQCLSA-N 1 2 386.460 0.431 50 0 GCAALO 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ZINC000072480489 211123679 /nfs/dbraw/zinc/12/36/79/211123679.db2.gz SBHIKPOQMDHGKO-MOPGFXCFSA-N 1 2 380.510 0.751 50 0 GCAALO O=S1(=O)C[C@H]2[C@@H](C1)[N@H+](CC1CC1)CCN2Cc1ccc(OCCO)cc1 ZINC000072480489 211123681 /nfs/dbraw/zinc/12/36/81/211123681.db2.gz SBHIKPOQMDHGKO-MOPGFXCFSA-N 1 2 380.510 0.751 50 0 GCAALO NC(=O)CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000072157265 211078566 /nfs/dbraw/zinc/07/85/66/211078566.db2.gz MWAWDROIQQDCOL-GOSISDBHSA-N 1 2 380.448 0.646 50 0 GCAALO NC(=O)CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000072157265 211078563 /nfs/dbraw/zinc/07/85/63/211078563.db2.gz MWAWDROIQQDCOL-GOSISDBHSA-N 1 2 380.448 0.646 50 0 GCAALO CC[C@@H](C(=O)N1CCc2c(nc(N(C)C)nc2N(C)C)C1)[NH+]1CCOCC1 ZINC000071767718 211060225 /nfs/dbraw/zinc/06/02/25/211060225.db2.gz VFMKYYXYLNRVET-INIZCTEOSA-N 1 2 376.505 0.604 50 0 GCAALO Cc1[nH+]ccn1-c1ncc(NC(=O)COc2ccc(-n3cccn3)nn2)cn1 ZINC000090607712 211036813 /nfs/dbraw/zinc/03/68/13/211036813.db2.gz 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/nfs/dbraw/zinc/16/70/59/136167059.db2.gz OVOWKHQMVXFJQA-UHFFFAOYSA-N 1 2 393.488 0.851 50 0 GCAALO Cn1nc(N2CCC[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)ccc1=O ZINC000090592448 136175946 /nfs/dbraw/zinc/17/59/46/136175946.db2.gz XCOWVPHDPSJRDC-INIZCTEOSA-N 1 2 382.468 0.741 50 0 GCAALO O=C(C[NH+]1CCN(c2ncccn2)CC1)NCC[C@H]1COc2ccccc2O1 ZINC000095378016 136178632 /nfs/dbraw/zinc/17/86/32/136178632.db2.gz SXEITILPGPMRBS-INIZCTEOSA-N 1 2 383.452 0.945 50 0 GCAALO CN1CC[NH+](C[C@H]2CN(c3ccc4nnc(C(F)(F)F)n4n3)CCO2)CC1 ZINC000095393104 136179078 /nfs/dbraw/zinc/17/90/78/136179078.db2.gz GYIMEEUOYWBGJP-LBPRGKRZSA-N 1 2 385.394 0.596 50 0 GCAALO O=C([O-])[C@]12C[NH+](Cc3cnc(N4CCCCC4)nc3)C[C@H]1C[N@@H+](CCO)C2 ZINC000096136115 136184235 /nfs/dbraw/zinc/18/42/35/136184235.db2.gz PCXQNBBZWCKGFP-VQIMIIECSA-N 1 2 375.473 0.278 50 0 GCAALO O=C([O-])[C@]12C[NH+](Cc3cnc(N4CCCCC4)nc3)C[C@H]1C[N@H+](CCO)C2 ZINC000096136115 136184236 /nfs/dbraw/zinc/18/42/36/136184236.db2.gz PCXQNBBZWCKGFP-VQIMIIECSA-N 1 2 375.473 0.278 50 0 GCAALO O=C([O-])[C@@]12C[NH+](CCO)C[C@@H]1C[N@H+](Cc1cnc(N3CCCCC3)nc1)C2 ZINC000096136115 136184237 /nfs/dbraw/zinc/18/42/37/136184237.db2.gz PCXQNBBZWCKGFP-VQIMIIECSA-N 1 2 375.473 0.278 50 0 GCAALO O=C([O-])[C@@]12C[NH+](CCO)C[C@@H]1C[N@@H+](Cc1cnc(N3CCCCC3)nc1)C2 ZINC000096136115 136184238 /nfs/dbraw/zinc/18/42/38/136184238.db2.gz PCXQNBBZWCKGFP-VQIMIIECSA-N 1 2 375.473 0.278 50 0 GCAALO C[C@H](NC(=O)CN1CC[NH2+]CC1=O)c1cc(F)ccc1N1CCC(O)CC1 ZINC000237627486 136192258 /nfs/dbraw/zinc/19/22/58/136192258.db2.gz IWVMBDHCUYTWLD-ZDUSSCGKSA-N 1 2 378.448 0.396 50 0 GCAALO Cc1nn(C)c2ncc(C(=O)NCC[NH+]3CCN(c4ncccn4)CC3)cc12 ZINC000132770857 136192948 /nfs/dbraw/zinc/19/29/48/136192948.db2.gz YMJHJKCIPIFVGS-UHFFFAOYSA-N 1 2 380.456 0.619 50 0 GCAALO CN1CCN(c2cc(NCCNC(=O)c3c(F)cccc3F)[nH+]cn2)CC1=O ZINC000170599620 136198772 /nfs/dbraw/zinc/19/87/72/136198772.db2.gz HRZIOGMCBPGPOJ-UHFFFAOYSA-N 1 2 390.394 0.875 50 0 GCAALO CN1CCN(c2cc(NCCNC(=O)c3c(F)cccc3F)nc[nH+]2)CC1=O ZINC000170599620 136198773 /nfs/dbraw/zinc/19/87/73/136198773.db2.gz HRZIOGMCBPGPOJ-UHFFFAOYSA-N 1 2 390.394 0.875 50 0 GCAALO O=C(NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccco1 ZINC000012163285 136200111 /nfs/dbraw/zinc/20/01/11/136200111.db2.gz FXOWUEZAGZILHC-UHFFFAOYSA-N 1 2 378.454 0.947 50 0 GCAALO Cn1nnc2c1ncnc2N1CC[NH+](CC(=O)NCCc2ccccc2)CC1 ZINC000013533885 136201113 /nfs/dbraw/zinc/20/11/13/136201113.db2.gz LTXPVFKTERLODJ-UHFFFAOYSA-N 1 2 380.456 0.239 50 0 GCAALO Cc1nc(N(C)C)ncc1C(=O)N[C@@H]1CC[N@H+](Cc2cscn2)C[C@H]1O ZINC000426647052 534437276 /nfs/dbraw/zinc/43/72/76/534437276.db2.gz JLCFQQJQETURKJ-HUUCEWRRSA-N 1 2 376.486 0.673 50 0 GCAALO Cc1nc(N(C)C)ncc1C(=O)N[C@@H]1CC[N@@H+](Cc2cscn2)C[C@H]1O ZINC000426647052 534437282 /nfs/dbraw/zinc/43/72/82/534437282.db2.gz JLCFQQJQETURKJ-HUUCEWRRSA-N 1 2 376.486 0.673 50 0 GCAALO CC(C)c1nnc2n1CCN(C(=O)C[NH+]1CCN(c3ncccn3)CC1)CC2 ZINC000095368368 535012486 /nfs/dbraw/zinc/01/24/86/535012486.db2.gz BFSACUQSTFODHR-UHFFFAOYSA-N 1 2 384.488 0.398 50 0 GCAALO O=C(Cn1ncnn1)N1CCC(c2nnc(Cn3cc[nH+]c3)n2C2CC2)CC1 ZINC000096139817 570212883 /nfs/dbraw/zinc/21/28/83/570212883.db2.gz GYUYKSFLDMRNAS-UHFFFAOYSA-N 1 2 382.432 0.251 50 0 GCAALO Cn1ncc(N2CCN(C(=O)[C@@H]3CCCN(c4cccc[nH+]4)C3)CC2)cc1=O ZINC000019884919 570227581 /nfs/dbraw/zinc/22/75/81/570227581.db2.gz FKWVBFAQOSDMRY-MRXNPFEDSA-N 1 2 382.468 0.741 50 0 GCAALO CCCc1cc(CN(C)C(=O)[C@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)[nH]n1 ZINC000020137787 570242023 /nfs/dbraw/zinc/24/20/23/570242023.db2.gz VUFBAPICPOIOMG-INIZCTEOSA-N 1 2 391.516 0.891 50 0 GCAALO CCCc1cc(CN(C)C(=O)[C@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)n[nH]1 ZINC000020137787 570242028 /nfs/dbraw/zinc/24/20/28/570242028.db2.gz VUFBAPICPOIOMG-INIZCTEOSA-N 1 2 391.516 0.891 50 0 GCAALO O=C(C[NH+]1CCN(C(=O)CCNC(=O)Nc2ccccc2)CC1)N1CCCC1 ZINC000035269306 570278883 /nfs/dbraw/zinc/27/88/83/570278883.db2.gz RNDRYTMUEVXBNM-UHFFFAOYSA-N 1 2 387.484 0.965 50 0 GCAALO NC(=O)c1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)c3ccccc3)CC2)cc1 ZINC000012886573 570284770 /nfs/dbraw/zinc/28/47/70/570284770.db2.gz ZTQWVTBGVWMOKH-SFHVURJKSA-N 1 2 389.477 0.825 50 0 GCAALO CN(CCO)S(=O)(=O)c1cccc(C(=O)NCc2c[nH+]cn2C2CC2)c1 ZINC000215280290 570286866 /nfs/dbraw/zinc/28/68/66/570286866.db2.gz HKRXRXZHMPGWDM-UHFFFAOYSA-N 1 2 378.454 0.761 50 0 GCAALO Cc1cc2c(cc1NC(=O)N1C[C@H](O)[C@@H]([NH+]3CCN(C)CC3)C1)OCCO2 ZINC000215537377 570289806 /nfs/dbraw/zinc/28/98/06/570289806.db2.gz JTCLJPCEOHPPIJ-HOTGVXAUSA-N 1 2 376.457 0.591 50 0 GCAALO Cn1cc[nH+]c1CNC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCOC2)c1 ZINC000215887925 570293282 /nfs/dbraw/zinc/29/32/82/570293282.db2.gz HGGPJXNVXMPIMA-ZDUSSCGKSA-N 1 2 378.454 0.665 50 0 GCAALO O=C(C[NH+]1CCN(CC(=O)N2CC(=O)Nc3ccccc32)CC1)N1CCCC1 ZINC000022785969 570327429 /nfs/dbraw/zinc/32/74/29/570327429.db2.gz YRPHCJLARARIRI-UHFFFAOYSA-N 1 2 385.468 0.212 50 0 GCAALO COC(=O)[C@H](C[NH+]1CCN(CC(=O)NCC(C)C)CC1)[C@H](O)c1ccncc1 ZINC000022922049 570335848 /nfs/dbraw/zinc/33/58/48/570335848.db2.gz HDRUNYUHVUKLHY-IEBWSBKVSA-N 1 2 392.500 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0.600 50 0 GCAALO CN(CCc1ncon1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(F)cc1 ZINC000426518310 529939550 /nfs/dbraw/zinc/93/95/50/529939550.db2.gz KVUMWHHXNPMRTD-OAHLLOKOSA-N 1 2 375.404 0.600 50 0 GCAALO O=S(=O)(c1ccc(F)cc1)[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]C[C@@H]1CCCO1 ZINC000013371442 530904496 /nfs/dbraw/zinc/90/44/96/530904496.db2.gz IBEWCGKIZFNFMS-QEJZJMRPSA-N 1 2 377.459 0.534 50 0 GCAALO COC(=O)CCC[NH+]1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000058438265 530939165 /nfs/dbraw/zinc/93/91/65/530939165.db2.gz ZHGYXYDXRAFNCF-UHFFFAOYSA-N 1 2 384.483 0.951 50 0 GCAALO C/C=C/Cn1c(=O)c2c(nc3n2CC(C(C)(C)C)=[NH+]N3CC(N)=O)n(C)c1=O ZINC000010357052 212257007 /nfs/dbraw/zinc/25/70/07/212257007.db2.gz CPHBAUQOHWZLPP-VOTSOKGWSA-N 1 2 387.444 0.180 50 0 GCAALO CCN1CCN(C(=O)NC[C@@H](c2ccco2)[NH+]2CCSCC2)C(=O)C1=O ZINC000253408139 206282796 /nfs/dbraw/zinc/28/27/96/206282796.db2.gz XCRFQNUOBMMCCA-ZDUSSCGKSA-N 1 2 380.470 0.770 50 0 GCAALO Cc1cc(N2CCN(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)nc(C(C)C)[nH+]1 ZINC000014085700 207009423 /nfs/dbraw/zinc/00/94/23/207009423.db2.gz OEANBOSYUDURDF-AWEZNQCLSA-N 1 2 381.502 0.927 50 0 GCAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCCn2cccn2)cc1 ZINC000015064330 207042659 /nfs/dbraw/zinc/04/26/59/207042659.db2.gz WTENCQZYSNVMED-SFHVURJKSA-N 1 2 385.468 0.789 50 0 GCAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCCn2cccn2)cc1 ZINC000015064330 207042662 /nfs/dbraw/zinc/04/26/62/207042662.db2.gz WTENCQZYSNVMED-SFHVURJKSA-N 1 2 385.468 0.789 50 0 GCAALO Cc1ccccc1C[N@H+](C)CC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000015295291 207049807 /nfs/dbraw/zinc/04/98/07/207049807.db2.gz GEVBMDSWLSUVBV-SFHVURJKSA-N 1 2 379.526 0.758 50 0 GCAALO Cc1ccccc1C[N@@H+](C)CC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000015295291 207049813 /nfs/dbraw/zinc/04/98/13/207049813.db2.gz GEVBMDSWLSUVBV-SFHVURJKSA-N 1 2 379.526 0.758 50 0 GCAALO C[C@H](Cc1cnccn1)NC(=O)Nc1nnc(CC[NH+]2CCOCC2)s1 ZINC000019111519 207103441 /nfs/dbraw/zinc/10/34/41/207103441.db2.gz DXQJGZDBCHKVIP-GFCCVEGCSA-N 1 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/nfs/dbraw/zinc/20/15/51/207201551.db2.gz CBVHKNYOYHGKNP-UHFFFAOYSA-N 1 2 395.456 0.299 50 0 biogenic GCAALO C[NH+]1CCN(Cc2cnc(S(=O)(=O)CC3CC3)n2C[C@H]2CCCO2)CC1 ZINC000020999433 207223697 /nfs/dbraw/zinc/22/36/97/207223697.db2.gz MUYVHBDTYIBOAG-QGZVFWFLSA-N 1 2 382.530 0.993 50 0 GCAALO COCCCNC(=O)C[NH+]1CCN(Cn2nc3n(c2=S)CCCCC3)CC1 ZINC000023258122 207271853 /nfs/dbraw/zinc/27/18/53/207271853.db2.gz XVIKMHMDOQGPMV-UHFFFAOYSA-N 1 2 396.561 0.868 50 0 GCAALO C[C@H](C(=O)NC1CC1)[NH+]1CCN(Cc2cccc(S(=O)(=O)N(C)C)c2)CC1 ZINC000024243273 207288531 /nfs/dbraw/zinc/28/85/31/207288531.db2.gz HRLYFNZDFUZPCM-OAHLLOKOSA-N 1 2 394.541 0.722 50 0 GCAALO Cn1c(=O)c2ccc(C(=O)N3CC[NH+](Cc4cccs4)CC3)nc2n(C)c1=O ZINC000024569345 207291905 /nfs/dbraw/zinc/29/19/05/207291905.db2.gz YVMSMCSCEDVWBS-UHFFFAOYSA-N 1 2 399.476 0.652 50 0 GCAALO COC(=O)c1cccc(S(=O)(=O)N2CCC[N@H+](CC(=O)N(C)C)CC2)c1 ZINC000024688841 207293230 /nfs/dbraw/zinc/29/32/30/207293230.db2.gz GZPUMIDVMABOGV-UHFFFAOYSA-N 1 2 383.470 0.258 50 0 GCAALO COC(=O)c1cccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)N(C)C)CC2)c1 ZINC000024688841 207293233 /nfs/dbraw/zinc/29/32/33/207293233.db2.gz GZPUMIDVMABOGV-UHFFFAOYSA-N 1 2 383.470 0.258 50 0 GCAALO CCOC(=O)c1ccc(N2CC[NH+](CC(=O)NC(=O)NC3CC3)CC2)nc1 ZINC000026136804 207310498 /nfs/dbraw/zinc/31/04/98/207310498.db2.gz UJUSWTTUMDXYRR-UHFFFAOYSA-N 1 2 375.429 0.369 50 0 GCAALO O=C(C[N@@H+]1CCC[C@@H]1Cc1ccccc1)NC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000025359314 207302219 /nfs/dbraw/zinc/30/22/19/207302219.db2.gz OUJOHCWZALFGRM-HZPDHXFCSA-N 1 2 379.482 0.706 50 0 GCAALO O=C(C[N@H+]1CCC[C@@H]1Cc1ccccc1)NC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000025359314 207302223 /nfs/dbraw/zinc/30/22/23/207302223.db2.gz OUJOHCWZALFGRM-HZPDHXFCSA-N 1 2 379.482 0.706 50 0 GCAALO CS(=O)(=O)N1CCC(C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)CC1 ZINC000025291280 207302580 /nfs/dbraw/zinc/30/25/80/207302580.db2.gz ZENFJGMWMWQJSE-UHFFFAOYSA-N 1 2 382.486 0.206 50 0 GCAALO CCn1ccc(C(=O)N2C[C@H]3OC(=O)N(CCC[NH+]4CCOCC4)[C@H]3C2)n1 ZINC000071551757 207941449 /nfs/dbraw/zinc/94/14/49/207941449.db2.gz IMIGPOYWVKEKPV-JKSUJKDBSA-N 1 2 377.445 0.271 50 0 GCAALO Cc1noc(C[N@H+]2CCC[C@@H](c3nnc(CN4CCC(O)CC4)n3C)C2)n1 ZINC000072418408 208019962 /nfs/dbraw/zinc/01/99/62/208019962.db2.gz SGRLVIXDIDJKCO-CQSZACIVSA-N 1 2 375.477 0.843 50 0 GCAALO Cc1noc(C[N@@H+]2CCC[C@@H](c3nnc(CN4CCC(O)CC4)n3C)C2)n1 ZINC000072418408 208019977 /nfs/dbraw/zinc/01/99/77/208019977.db2.gz SGRLVIXDIDJKCO-CQSZACIVSA-N 1 2 375.477 0.843 50 0 GCAALO CCOc1ccc(C[N@@H+]2CCN(C(=O)C3(C(N)=O)CC3)C[C@H]2CCO)cc1 ZINC000072440224 208028369 /nfs/dbraw/zinc/02/83/69/208028369.db2.gz XDEFDVUFXFAIFC-MRXNPFEDSA-N 1 2 375.469 0.746 50 0 GCAALO CCOc1ccc(C[N@H+]2CCN(C(=O)C3(C(N)=O)CC3)C[C@H]2CCO)cc1 ZINC000072440224 208028375 /nfs/dbraw/zinc/02/83/75/208028375.db2.gz XDEFDVUFXFAIFC-MRXNPFEDSA-N 1 2 375.469 0.746 50 0 GCAALO CCn1cc[nH+]c1CN1CCN(Cc2ccncc2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000072469477 208029726 /nfs/dbraw/zinc/02/97/26/208029726.db2.gz VRNFYVKSDGHBKO-SJORKVTESA-N 1 2 375.498 0.781 50 0 GCAALO Cc1[nH+]c[nH]c1CN1CCN(Cc2cnc(C)nc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072473123 208029937 /nfs/dbraw/zinc/02/99/37/208029937.db2.gz KINMONVUUMAIHU-DLBZAZTESA-N 1 2 376.486 0.300 50 0 GCAALO Cc1[nH+]c[nH]c1CN1CCN(C(=O)C(=O)c2ccco2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077323474 208039192 /nfs/dbraw/zinc/03/91/92/208039192.db2.gz KWHGYIZSCSQVNZ-KGLIPLIRSA-N 1 2 392.437 0.004 50 0 GCAALO C[C@H](NC(=O)[C@H](C)[NH+]1CCN(CCS(N)(=O)=O)CC1)c1ccc(F)cc1 ZINC000078970404 208066544 /nfs/dbraw/zinc/06/65/44/208066544.db2.gz GNFKUMXVVLAIHM-KBPBESRZSA-N 1 2 386.493 0.298 50 0 GCAALO CNC(=O)c1noc(C[NH+]2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)n1 ZINC000091575466 208125728 /nfs/dbraw/zinc/12/57/28/208125728.db2.gz UCCPLLTXCVLDEN-AWEZNQCLSA-N 1 2 391.472 0.813 50 0 GCAALO Cc1nnc(SCC(=O)N2CC[C@](O)(C[NH+]3CCOCC3)C(C)(C)C2)[nH]1 ZINC000091625049 208127201 /nfs/dbraw/zinc/12/72/01/208127201.db2.gz FNMNLILYIZZIBP-KRWDZBQOSA-N 1 2 383.518 0.527 50 0 GCAALO Cc1n[nH]c(SCC(=O)N2CC[C@](O)(C[NH+]3CCOCC3)C(C)(C)C2)n1 ZINC000091625049 208127208 /nfs/dbraw/zinc/12/72/08/208127208.db2.gz FNMNLILYIZZIBP-KRWDZBQOSA-N 1 2 383.518 0.527 50 0 GCAALO CCNC(=O)[C@@H]1C[C@@H](NC(=O)Cc2cccs2)CN1Cc1[nH+]ccn1C ZINC000095368069 208167612 /nfs/dbraw/zinc/16/76/12/208167612.db2.gz XLLSGWCEMSALEE-HIFRSBDPSA-N 1 2 375.498 0.920 50 0 GCAALO Cc1oncc1C(=O)N1CCC2(CC1)c1[nH+]c[nH]c1CCN2S(C)(=O)=O ZINC000092021521 208148353 /nfs/dbraw/zinc/14/83/53/208148353.db2.gz HLBHUFDBKNHZGZ-UHFFFAOYSA-N 1 2 379.442 0.655 50 0 GCAALO COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@H](C)n1cc[nH+]c1)CC2 ZINC000095505921 208208427 /nfs/dbraw/zinc/20/84/27/208208427.db2.gz RFWLRGMSWQBWJG-AWEZNQCLSA-N 1 2 386.456 0.716 50 0 GCAALO O=C(NC[C@H]1CCCO1)c1cccc(S(=O)(=O)NCCn2cc[nH+]c2)c1 ZINC000095388814 208175701 /nfs/dbraw/zinc/17/57/01/208175701.db2.gz WLYRTGNRKTYKRB-OAHLLOKOSA-N 1 2 378.454 0.770 50 0 GCAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CC(=O)N(c2n[nH]c3cccc(F)c32)C1 ZINC000095474298 208193796 /nfs/dbraw/zinc/19/37/96/208193796.db2.gz ODBWLBUYKZPFOO-GFCCVEGCSA-N 1 2 375.404 0.503 50 0 GCAALO CCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)c1ccn3nnnc3c1)CC2 ZINC000095504365 208204619 /nfs/dbraw/zinc/20/46/19/208204619.db2.gz NWLCWYCVKNMBTF-UHFFFAOYSA-N 1 2 394.439 0.774 50 0 GCAALO Cc1n[nH]c(CCC(=O)N2CCC3(CCC(=O)N([C@@H]4CC[N@@H+](C)C4)C3)CC2)n1 ZINC000095518127 208217700 /nfs/dbraw/zinc/21/77/00/208217700.db2.gz YSNNAPFOCHMWBR-MRXNPFEDSA-N 1 2 388.516 0.981 50 0 GCAALO Cc1n[nH]c(CCC(=O)N2CCC3(CCC(=O)N([C@@H]4CC[N@H+](C)C4)C3)CC2)n1 ZINC000095518127 208217706 /nfs/dbraw/zinc/21/77/06/208217706.db2.gz YSNNAPFOCHMWBR-MRXNPFEDSA-N 1 2 388.516 0.981 50 0 GCAALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)Cn1cc(C)cn1)CC2 ZINC000095518853 208218336 /nfs/dbraw/zinc/21/83/36/208218336.db2.gz CPQLGFZKJDEMBG-UHFFFAOYSA-N 1 2 386.456 0.464 50 0 GCAALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)c1cc(C)nc(C)n1)CC2 ZINC000095523982 208223478 /nfs/dbraw/zinc/22/34/78/208223478.db2.gz HXDWMYYGQUSFOT-UHFFFAOYSA-N 1 2 398.467 0.979 50 0 GCAALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@@H](C)n1cncn1)CC2 ZINC000095529109 208229676 /nfs/dbraw/zinc/22/96/76/208229676.db2.gz QGNLDQRZGSWIGX-CYBMUJFWSA-N 1 2 387.444 0.111 50 0 GCAALO Cc1ccc(NC(=O)C[NH2+][C@H](C)c2nncn2C)cc1S(=O)(=O)N(C)C ZINC000095941255 208239551 /nfs/dbraw/zinc/23/95/51/208239551.db2.gz MBGFEWYYZXKSDW-GFCCVEGCSA-N 1 2 380.474 0.663 50 0 GCAALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(CC(=O)Nc2cccc3nsnc32)CC1 ZINC000097527149 208355619 /nfs/dbraw/zinc/35/56/19/208355619.db2.gz IKUZRFRNMXXAPD-LBPRGKRZSA-N 1 2 388.497 0.915 50 0 GCAALO COCC(=O)N1CCC[C@@H](C(=O)N2CC[NH+](Cc3cccc(O)c3)CC2)C1 ZINC000097572260 208358011 /nfs/dbraw/zinc/35/80/11/208358011.db2.gz LWYDNSJNSZYPNU-QGZVFWFLSA-N 1 2 375.469 0.921 50 0 GCAALO CN(C)S(=O)(=O)c1ccc(C(=O)N2CC[NH+](CCn3cccn3)CC2)cc1 ZINC000062021999 209001816 /nfs/dbraw/zinc/00/18/16/209001816.db2.gz APFLURQJNSCSTL-UHFFFAOYSA-N 1 2 391.497 0.591 50 0 GCAALO CCOC(=O)[C@H]([NH3+])CS[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000004326366 220706246 /nfs/dbraw/zinc/70/62/46/220706246.db2.gz XSBGTWOLYHUERP-OLZOCXBDSA-N 1 2 380.422 0.729 50 0 biogenic GCAALO Cn1c(C[NH+](C)C)nnc1[C@H]1C[C@@H](NC(=O)c2ccc(-n3cnnn3)cc2)C1 ZINC000244647103 209022523 /nfs/dbraw/zinc/02/25/23/209022523.db2.gz GVDJYGUZKSTYOZ-OKILXGFUSA-N 1 2 381.444 0.528 50 0 GCAALO CCCc1nnc(NC(=O)C[N@@H+]2CCC[C@H](c3nnc(CO)n3C)C2)s1 ZINC000252486469 209035751 /nfs/dbraw/zinc/03/57/51/209035751.db2.gz HLNPIAGMJSZJSM-NSHDSACASA-N 1 2 379.490 0.930 50 0 GCAALO CCCc1nnc(NC(=O)C[N@H+]2CCC[C@H](c3nnc(CO)n3C)C2)s1 ZINC000252486469 209035756 /nfs/dbraw/zinc/03/57/56/209035756.db2.gz HLNPIAGMJSZJSM-NSHDSACASA-N 1 2 379.490 0.930 50 0 GCAALO COc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCCOc1cccnc1 ZINC000012304362 221178285 /nfs/dbraw/zinc/17/82/85/221178285.db2.gz IDBWVGHUFWDQIB-GOSISDBHSA-N 1 2 398.463 0.976 50 0 GCAALO COc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCCOc1cccnc1 ZINC000012304362 221178288 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0 GCAALO CCN(CC)C(=O)[C@@H]1CCCN(C(=O)Cn2nnnc2C[N@H+](C)C(C)C)C1 ZINC000014971873 221321463 /nfs/dbraw/zinc/32/14/63/221321463.db2.gz QMDZWPLMJROROC-OAHLLOKOSA-N 1 2 379.509 0.620 50 0 GCAALO CCN(CC)C(=O)[C@@H]1CCCN(C(=O)Cn2nnnc2C[N@@H+](C)C(C)C)C1 ZINC000014971873 221321464 /nfs/dbraw/zinc/32/14/64/221321464.db2.gz QMDZWPLMJROROC-OAHLLOKOSA-N 1 2 379.509 0.620 50 0 GCAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1ccncn1 ZINC000015069711 221329562 /nfs/dbraw/zinc/32/95/62/221329562.db2.gz HMAFAUZEQAWPQJ-KRWDZBQOSA-N 1 2 383.452 0.882 50 0 GCAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1ccncn1 ZINC000015069711 221329565 /nfs/dbraw/zinc/32/95/65/221329565.db2.gz HMAFAUZEQAWPQJ-KRWDZBQOSA-N 1 2 383.452 0.882 50 0 GCAALO O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCC[NH+]1CCOCC1 ZINC000016624451 221366809 /nfs/dbraw/zinc/36/68/09/221366809.db2.gz ONEGLOXRIJMNTQ-UHFFFAOYSA-N 1 2 395.525 0.852 50 0 GCAALO NS(=O)(=O)c1cccc(NC(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)c1 ZINC000058158748 136154604 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395.474 0.282 50 0 GCAALO CCN(CC)C(=O)[C@H]1CCCN(C(=O)Cn2nnnc2C[N@H+](C)C(C)C)C1 ZINC000014971876 221322220 /nfs/dbraw/zinc/32/22/20/221322220.db2.gz QMDZWPLMJROROC-HNNXBMFYSA-N 1 2 379.509 0.620 50 0 GCAALO CCN(CC)C(=O)[C@H]1CCCN(C(=O)Cn2nnnc2C[N@@H+](C)C(C)C)C1 ZINC000014971876 221322221 /nfs/dbraw/zinc/32/22/21/221322221.db2.gz QMDZWPLMJROROC-HNNXBMFYSA-N 1 2 379.509 0.620 50 0 GCAALO COc1ccc(N2C[C@@H](C(=O)NCC[NH+]3CCOCC3)CC2=O)c(OC)c1 ZINC000020018867 221468744 /nfs/dbraw/zinc/46/87/44/221468744.db2.gz AYQVROSGZVSMQJ-AWEZNQCLSA-N 1 2 377.441 0.505 50 0 GCAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CCN2CCSC2=O)CC1 ZINC000040040046 132392745 /nfs/dbraw/zinc/39/27/45/132392745.db2.gz GXFHFJGUEXOYSU-UHFFFAOYSA-N 1 2 375.458 0.571 50 0 GCAALO NC(=O)c1ccc(NC(=O)CNC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000061718369 136155996 /nfs/dbraw/zinc/15/59/96/136155996.db2.gz VSMBUPRXUZLUCJ-UHFFFAOYSA-N 1 2 382.424 0.651 50 0 GCAALO CN(C)c1nc(N2CC[C@H]([NH+]3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)cc(N)[nH+]1 ZINC000095362197 136178054 /nfs/dbraw/zinc/17/80/54/136178054.db2.gz GPULHLWEBSUWBN-CABCVRRESA-N 1 2 391.520 0.432 50 0 GCAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1)C1CC1 ZINC000011665916 136199545 /nfs/dbraw/zinc/19/95/45/136199545.db2.gz FZZOCBRSMFDCIR-UHFFFAOYSA-N 1 2 393.455 0.469 50 0 GCAALO O=C(NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccncc1 ZINC000012163419 136200068 /nfs/dbraw/zinc/20/00/68/136200068.db2.gz SYGIUHSEBJZUIN-UHFFFAOYSA-N 1 2 389.481 0.749 50 0 GCAALO C[C@H](C(=O)N1CCN(c2ccccc2)CC1)[NH+]1CCN(CC(=O)NC2CC2)CC1 ZINC000022818425 136204617 /nfs/dbraw/zinc/20/46/17/136204617.db2.gz HBIQSFBPDYPZOR-GOSISDBHSA-N 1 2 399.539 0.620 50 0 GCAALO COc1ccc(S(=O)(=O)N2CC[NH+](CCO)CC2)cc1Br ZINC000035102144 221812748 /nfs/dbraw/zinc/81/27/48/221812748.db2.gz XIGISGAOWJYFON-UHFFFAOYSA-N 1 2 379.276 0.756 50 0 GCAALO O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCC1)[C@H]1CC(c2cccc(F)c2)=NO1 ZINC000058312896 222049594 /nfs/dbraw/zinc/04/95/94/222049594.db2.gz RZYGEMBJXNRXOY-IXDOHACOSA-N 1 2 395.456 0.696 50 0 GCAALO Cc1nn(C)c(C)c1NC(=O)[C@H](C)[NH+]1CCC(NC(=O)c2cnn(C)c2)CC1 ZINC000058313616 222049636 /nfs/dbraw/zinc/04/96/36/222049636.db2.gz MNHPURKXZOIQCN-AWEZNQCLSA-N 1 2 387.488 0.992 50 0 GCAALO COc1ccccc1OC[C@@H](O)C[NH+]1CCN(CC(=O)N2CCCC2)CC1 ZINC000071280316 222179164 /nfs/dbraw/zinc/17/91/64/222179164.db2.gz PCKOJSGOMYIKSB-KRWDZBQOSA-N 1 2 377.485 0.675 50 0 GCAALO COc1ccccc1OC[C@@H](O)CN1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000071280316 222179169 /nfs/dbraw/zinc/17/91/69/222179169.db2.gz PCKOJSGOMYIKSB-KRWDZBQOSA-N 1 2 377.485 0.675 50 0 GCAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCOCC2)c(C)c1C ZINC000072172691 222217290 /nfs/dbraw/zinc/21/72/90/222217290.db2.gz RKPGWBINMNGXFV-QGZVFWFLSA-N 1 2 375.469 0.861 50 0 GCAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCOCC2)c(C)c1C ZINC000072172691 222217294 /nfs/dbraw/zinc/21/72/94/222217294.db2.gz RKPGWBINMNGXFV-QGZVFWFLSA-N 1 2 375.469 0.861 50 0 GCAALO CCc1nnc(C[N@@H+]2CCC[C@@H](c3nnc(CN4CCOCC4)n3C)C2)o1 ZINC000072476252 222265567 /nfs/dbraw/zinc/26/55/67/222265567.db2.gz HGRNOSIJXPXNGP-CQSZACIVSA-N 1 2 375.477 0.972 50 0 GCAALO CCc1nnc(C[N@H+]2CCC[C@@H](c3nnc(CN4CCOCC4)n3C)C2)o1 ZINC000072476252 222265571 /nfs/dbraw/zinc/26/55/71/222265571.db2.gz HGRNOSIJXPXNGP-CQSZACIVSA-N 1 2 375.477 0.972 50 0 GCAALO C[NH+]1CCN(S(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCCC4)o3)c2)CC1 ZINC000085808787 222325616 /nfs/dbraw/zinc/32/56/16/222325616.db2.gz HJZRWRLEYWUTTO-UHFFFAOYSA-N 1 2 394.457 0.237 50 0 GCAALO Cn1nc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4c[nH+]c[nH]4)C3)C2)ccc1=O ZINC000095512578 222341579 /nfs/dbraw/zinc/34/15/79/222341579.db2.gz DIBSKXSUNXXSRN-FQEVSTJZSA-N 1 2 398.467 0.591 50 0 GCAALO Cn1nc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)C2)ccc1=O ZINC000095512578 222341581 /nfs/dbraw/zinc/34/15/81/222341581.db2.gz DIBSKXSUNXXSRN-FQEVSTJZSA-N 1 2 398.467 0.591 50 0 GCAALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@H](O)CCSC)CC2 ZINC000095511538 222342489 /nfs/dbraw/zinc/34/24/89/222342489.db2.gz KEUVTMKLNBBJGP-CQSZACIVSA-N 1 2 396.513 0.373 50 0 GCAALO NC(=O)Cn1cc[nH+]c1[C@@H]1CCCN(C(=O)Cn2[nH]c3ccccc3c2=O)C1 ZINC000095517576 222343764 /nfs/dbraw/zinc/34/37/64/222343764.db2.gz OCWOOONQVNRKQU-CYBMUJFWSA-N 1 2 382.424 0.418 50 0 GCAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)NC(=O)NCc1ccccc1 ZINC000084539184 222315978 /nfs/dbraw/zinc/31/59/78/222315978.db2.gz WBJNGMICBDEGOY-UHFFFAOYSA-N 1 2 387.484 0.252 50 0 GCAALO CC1CC[NH+](Cc2nnnn2CC(=O)NCc2ccc(C(=O)N(C)C)o2)CC1 ZINC000095524200 222349118 /nfs/dbraw/zinc/34/91/18/222349118.db2.gz AYAFTDJTUWPSTQ-UHFFFAOYSA-N 1 2 389.460 0.516 50 0 GCAALO CN(CCO)c1ccc(C(=O)N2CCC[C@H](c3[nH+]ccn3CC(N)=O)C2)cc1 ZINC000095524699 222349182 /nfs/dbraw/zinc/34/91/82/222349182.db2.gz YEGPYTDMFIEHGZ-INIZCTEOSA-N 1 2 385.468 0.817 50 0 GCAALO Cc1ccc(NC(=O)C[NH2+][C@@H](C)c2nncn2C)cc1S(=O)(=O)N(C)C ZINC000095941254 222362426 /nfs/dbraw/zinc/36/24/26/222362426.db2.gz MBGFEWYYZXKSDW-LBPRGKRZSA-N 1 2 380.474 0.663 50 0 GCAALO Cc1ncc(C(=O)N2CCC(c3nnc(C[NH+]4CCCC4)n3C)CC2)c(=O)[nH]1 ZINC000096138302 222386273 /nfs/dbraw/zinc/38/62/73/222386273.db2.gz WUZPVBXAHWKPFH-UHFFFAOYSA-N 1 2 385.472 0.822 50 0 GCAALO CCn1c(Cn2cc[nH+]c2)nnc1C1CCN(C(=O)CCn2cncn2)CC1 ZINC000096140051 222387869 /nfs/dbraw/zinc/38/78/69/222387869.db2.gz DXHSFXSDCWBMNY-UHFFFAOYSA-N 1 2 383.460 0.931 50 0 GCAALO Cn1c(Cn2cccn2)nnc1C1CC[NH+](Cc2nc3ncccn3n2)CC1 ZINC000096150008 222391464 /nfs/dbraw/zinc/39/14/64/222391464.db2.gz LXTSMMJFWLCVSF-UHFFFAOYSA-N 1 2 378.444 0.877 50 0 GCAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCCc2nnc(C)s2)o1 ZINC000426489664 533936583 /nfs/dbraw/zinc/93/65/83/533936583.db2.gz OQKAPSFJFQOTDM-AWEZNQCLSA-N 1 2 377.470 0.797 50 0 GCAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCCc2nnc(C)s2)o1 ZINC000426489664 533936592 /nfs/dbraw/zinc/93/65/92/533936592.db2.gz OQKAPSFJFQOTDM-AWEZNQCLSA-N 1 2 377.470 0.797 50 0 GCAALO CC(C)CCn1c(C[NH+]2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000002440212 560187099 /nfs/dbraw/zinc/18/70/99/560187099.db2.gz IOCDTSBNIYANHP-UHFFFAOYSA-N 1 2 390.488 0.177 50 0 in-vitro GCAALO COC(=O)c1cccc(NC(=O)N2CCN(CC[NH+]3CCOCC3)CC2)c1 ZINC000096131353 570211253 /nfs/dbraw/zinc/21/12/53/570211253.db2.gz SSZXLAOEDSBCEU-UHFFFAOYSA-N 1 2 376.457 0.955 50 0 GCAALO COC(=O)c1cccc(NC(=O)N2CC[NH+](CCN3CCOCC3)CC2)c1 ZINC000096131353 570211254 /nfs/dbraw/zinc/21/12/54/570211254.db2.gz SSZXLAOEDSBCEU-UHFFFAOYSA-N 1 2 376.457 0.955 50 0 GCAALO CCOC(=O)[C@H]([NH3+])CS[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000019830868 570223240 /nfs/dbraw/zinc/22/32/40/570223240.db2.gz XSBGTWOLYHUERP-CHWSQXEVSA-N 1 2 380.422 0.729 50 0 biogenic GCAALO CN1CCc2c3ccccc3n(C[C@@H](O)CN3CC[NH+](CCO)CC3)c2C1=O ZINC000019831850 570223865 /nfs/dbraw/zinc/22/38/65/570223865.db2.gz LARLRNCEQRCZLJ-INIZCTEOSA-N 1 2 386.496 0.240 50 0 GCAALO COCCOc1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)OC)CC2)cc1 ZINC000048275879 570229939 /nfs/dbraw/zinc/22/99/39/570229939.db2.gz YUUDOHGXAVFULM-UHFFFAOYSA-N 1 2 386.470 0.581 50 0 GCAALO CCC(NCC[NH+]1CCOCC1)=C1C(=O)NC(=O)N(C2CCCCC2)C1=O ZINC000020290377 570251142 /nfs/dbraw/zinc/25/11/42/570251142.db2.gz FNNVZOHSXNKIAX-FOCLMDBBSA-N 1 2 378.473 0.983 50 0 GCAALO O=C(Cn1ncn2nccc2c1=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000112229752 570252905 /nfs/dbraw/zinc/25/29/05/570252905.db2.gz LQRBCPWAAKEFAI-UHFFFAOYSA-N 1 2 386.843 0.889 50 0 GCAALO O=C(N[C@H](Cn1cc[nH+]c1)c1ccccc1)c1cn(CCN2CCOCC2)nn1 ZINC000020776916 570279874 /nfs/dbraw/zinc/27/98/74/570279874.db2.gz LSDGASIFMCDRGS-GOSISDBHSA-N 1 2 395.467 0.978 50 0 GCAALO CC[C@]1(C2CCN(C(=O)CC3=CSC4=[NH+]CCN34)CC2)NC(=O)NC1=O ZINC000101918913 570286050 /nfs/dbraw/zinc/28/60/50/570286050.db2.gz HJFUJILMGKTQLH-QGZVFWFLSA-N 1 2 377.470 0.863 50 0 GCAALO O=c1n(CN2CC[NH+](Cc3cc(=O)n4ccsc4n3)CC2)nc2ccccn21 ZINC000022912322 570333769 /nfs/dbraw/zinc/33/37/69/570333769.db2.gz UXKFSYHUQUPSQW-UHFFFAOYSA-N 1 2 397.464 0.341 50 0 GCAALO Cc1cc(C(=O)N(CCC(=O)NCC[NH+]2CCOCC2)C[C@H]2CCCO2)no1 ZINC000034922524 570345661 /nfs/dbraw/zinc/34/56/61/570345661.db2.gz DJXFEGMYUMKCNI-MRXNPFEDSA-N 1 2 394.472 0.443 50 0 GCAALO Cn1c(=O)n(C2CC[NH+](CC(=O)NC[C@H]3CCCO3)CC2)nc1C(F)(F)F ZINC000575615969 570355763 /nfs/dbraw/zinc/35/57/63/570355763.db2.gz METSINZXFFIHTO-GFCCVEGCSA-N 1 2 391.394 0.533 50 0 GCAALO CCOC(=O)[C@@H]([NH3+])CS[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000004326368 570368341 /nfs/dbraw/zinc/36/83/41/570368341.db2.gz XSBGTWOLYHUERP-STQMWFEESA-N 1 2 380.422 0.729 50 0 biogenic GCAALO CCCn1c2nc(-c3ccncc3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000023806038 570372878 /nfs/dbraw/zinc/37/28/78/570372878.db2.gz PYPSETCRFXJOMW-UHFFFAOYSA-N 1 2 384.440 0.691 50 0 GCAALO C[C@@]12CCC(=O)N1[C@@H](C(=O)NCc1ccc(N3CCOCC3)[nH+]c1)CS2 ZINC000026690868 570427852 /nfs/dbraw/zinc/42/78/52/570427852.db2.gz OOCMYTFZWGLIPY-RDTXWAMCSA-N 1 2 376.482 0.988 50 0 GCAALO COCCn1c(N)c(C(=O)C[N@H+](Cc2ccc(F)cc2)C2CC2)c(=O)[nH]c1=O ZINC000029116453 570468833 /nfs/dbraw/zinc/46/88/33/570468833.db2.gz AGZWJJKAHMQIAE-UHFFFAOYSA-N 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CCc1nc(CNC(=O)[C@@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)cs1 ZINC000020600507 570269927 /nfs/dbraw/zinc/26/99/27/570269927.db2.gz IORJBFPWLHGIKN-CQSZACIVSA-N 1 2 380.514 0.893 50 0 GCAALO COC(=O)CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000012878137 570275055 /nfs/dbraw/zinc/27/50/55/570275055.db2.gz ZDIJYEJEPJQBPQ-UHFFFAOYSA-N 1 2 384.454 0.717 50 0 GCAALO CC[C@@H](C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)c1ccccc1 ZINC000024696608 570279240 /nfs/dbraw/zinc/27/92/40/570279240.db2.gz VWSQZSLFEVAVBP-GOSISDBHSA-N 1 2 394.541 0.817 50 0 GCAALO CC(C)c1ccc(C(=O)N2CCN(CC[NH+]3CCOCC3)CC2)c(=O)n1C ZINC000215826686 570291942 /nfs/dbraw/zinc/29/19/42/570291942.db2.gz YRSQDPVRDAMGSC-UHFFFAOYSA-N 1 2 376.501 0.599 50 0 GCAALO CC(C)c1ccc(C(=O)N2CC[NH+](CCN3CCOCC3)CC2)c(=O)n1C ZINC000215826686 570291943 /nfs/dbraw/zinc/29/19/43/570291943.db2.gz YRSQDPVRDAMGSC-UHFFFAOYSA-N 1 2 376.501 0.599 50 0 GCAALO Cn1c(=O)c2cc(C(=O)N3CC[N@H+](C)C[C@H]3c3ccccc3)cnc2n(C)c1=O ZINC000012953695 570319362 /nfs/dbraw/zinc/31/93/62/570319362.db2.gz WHIYVJZXHHMEIX-KRWDZBQOSA-N 1 2 393.447 0.761 50 0 GCAALO Cn1c(=O)c2cc(C(=O)N3CC[N@@H+](C)C[C@H]3c3ccccc3)cnc2n(C)c1=O ZINC000012953695 570319366 /nfs/dbraw/zinc/31/93/66/570319366.db2.gz WHIYVJZXHHMEIX-KRWDZBQOSA-N 1 2 393.447 0.761 50 0 GCAALO CCOc1ccc(S(=O)(=O)N2CC([NH+]3CCC(C(N)=O)CC3)C2)cc1F ZINC000390827924 570359350 /nfs/dbraw/zinc/35/93/50/570359350.db2.gz MDHDOHMZBVMBBL-UHFFFAOYSA-N 1 2 385.461 0.795 50 0 GCAALO COC(=O)c1cc(NC(=O)C[NH+]2CCC(C(N)=O)CC2)cc(C(=O)OC)c1 ZINC000008389841 570378004 /nfs/dbraw/zinc/37/80/04/570378004.db2.gz UUQHSTCVPPQSBN-UHFFFAOYSA-N 1 2 377.397 0.396 50 0 GCAALO CN(C(=O)CN1CCC[N@H+](Cc2ccccc2)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000024244601 570381060 /nfs/dbraw/zinc/38/10/60/570381060.db2.gz BLHICNGULPHDHJ-GOSISDBHSA-N 1 2 379.526 0.840 50 0 GCAALO CN(C(=O)CN1CCC[N@@H+](Cc2ccccc2)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000024244601 570381063 /nfs/dbraw/zinc/38/10/63/570381063.db2.gz BLHICNGULPHDHJ-GOSISDBHSA-N 1 2 379.526 0.840 50 0 GCAALO COc1cc([C@@H]2NC(=O)NC3=C2C(=O)N(CC[NH+]2CCOCC2)C3)ccc1O ZINC000035590340 570399018 /nfs/dbraw/zinc/39/90/18/570399018.db2.gz VCLNWYUVPPJDOP-KRWDZBQOSA-N 1 2 388.424 0.183 50 0 GCAALO CN1C(=O)CO[C@H](C(=O)NCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000072241375 570412500 /nfs/dbraw/zinc/41/25/00/570412500.db2.gz KGYPWDFQTXTEHA-IRXDYDNUSA-N 1 2 381.860 0.687 50 0 GCAALO Cc1[nH]c2ccc(CC(=O)N[C@H]3[C@H]4CCO[C@H]4[C@@H]3NS(C)(=O)=O)cc2[nH+]1 ZINC000223745886 570482699 /nfs/dbraw/zinc/48/26/99/570482699.db2.gz HIIKPRNSCCMJFW-GLZXHMCRSA-N 1 2 378.454 0.235 50 0 GCAALO Cc1[nH]c2cc(CC(=O)N[C@H]3[C@H]4CCO[C@H]4[C@@H]3NS(C)(=O)=O)ccc2[nH+]1 ZINC000223745886 570482704 /nfs/dbraw/zinc/48/27/04/570482704.db2.gz HIIKPRNSCCMJFW-GLZXHMCRSA-N 1 2 378.454 0.235 50 0 GCAALO CCOc1ccc(N2C[C@H](NC(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000022664519 570486181 /nfs/dbraw/zinc/48/61/81/570486181.db2.gz BISNVMTWVFNVPQ-OAHLLOKOSA-N 1 2 376.457 0.822 50 0 GCAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)CC1 ZINC000035416887 570552597 /nfs/dbraw/zinc/55/25/97/570552597.db2.gz CEKRVGOKJGLPET-UHFFFAOYSA-N 1 2 397.497 0.494 50 0 GCAALO CC[NH+]1CCN(C(=O)c2cc(=O)nc3sc(N4CCCCC4)nn32)CC1 ZINC000064836258 570559179 /nfs/dbraw/zinc/55/91/79/570559179.db2.gz NSQKVGRGYOUQGX-UHFFFAOYSA-N 1 2 376.486 0.919 50 0 GCAALO Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)N(C)C)CC3)[nH+]c(C)n2)n1 ZINC000036705488 570568051 /nfs/dbraw/zinc/56/80/51/570568051.db2.gz JHFWCFPNTPQCLM-UHFFFAOYSA-N 1 2 379.490 0.516 50 0 GCAALO COc1cc2nc(C)n(CC(=O)NCC[NH+]3CCOCC3)c(=O)c2cc1OC ZINC000072325570 570673609 /nfs/dbraw/zinc/67/36/09/570673609.db2.gz IUKGUBQGKQNROB-UHFFFAOYSA-N 1 2 390.440 0.171 50 0 biogenic GCAALO CC[NH+]1CCN(S(=O)(=O)CCNC(=O)c2cc(=O)c3ccccc3o2)CC1 ZINC000012422849 570673667 /nfs/dbraw/zinc/67/36/67/570673667.db2.gz RZNSIYKITLEDDG-UHFFFAOYSA-N 1 2 393.465 0.490 50 0 GCAALO CCOC(=O)C1CC[NH+]([C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000033040202 570679249 /nfs/dbraw/zinc/67/92/49/570679249.db2.gz ZGCKSLNXXHPDRD-LBPRGKRZSA-N 1 2 383.470 0.936 50 0 GCAALO CC(NCCc1c[nH]c[nH+]1)=C1C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000006904190 570697381 /nfs/dbraw/zinc/69/73/81/570697381.db2.gz MQACEJAWNLEIIN-XNTDXEJSSA-N 1 2 383.364 0.828 50 0 GCAALO CCOC(=O)CCNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(C)c1 ZINC000012453293 570724162 /nfs/dbraw/zinc/72/41/62/570724162.db2.gz MAFRPWNAKJECHF-MRXNPFEDSA-N 1 2 391.468 0.764 50 0 GCAALO CCOC(=O)CCNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(C)c1 ZINC000012453293 570724164 /nfs/dbraw/zinc/72/41/64/570724164.db2.gz MAFRPWNAKJECHF-MRXNPFEDSA-N 1 2 391.468 0.764 50 0 GCAALO O=S(=O)(N1CCOCC1)N1CC[NH+](C[C@H]2COc3ccccc3O2)CC1 ZINC000252509832 570729263 /nfs/dbraw/zinc/72/92/63/570729263.db2.gz YWMFHYXRWYESRT-HNNXBMFYSA-N 1 2 383.470 0.021 50 0 GCAALO O=C(CC[C@@H]1NC(=O)NC1=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000032678530 570729566 /nfs/dbraw/zinc/72/95/66/570729566.db2.gz OMJRTGYXMVTYEB-HNNXBMFYSA-N 1 2 394.859 0.851 50 0 GCAALO CCCn1c2nc(-c3ccccn3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000032668217 570732195 /nfs/dbraw/zinc/73/21/95/570732195.db2.gz HGBKEDXSCWYLAJ-UHFFFAOYSA-N 1 2 384.440 0.691 50 0 GCAALO COCCN1CCC[C@](O)(C[N@@H+]2CCN(Cc3ccccc3)C(=O)C2)C1=O ZINC000067724799 570788477 /nfs/dbraw/zinc/78/84/77/570788477.db2.gz CVMBMUOINMSMML-FQEVSTJZSA-N 1 2 375.469 0.331 50 0 GCAALO COCCN1CCC[C@](O)(C[N@H+]2CCN(Cc3ccccc3)C(=O)C2)C1=O ZINC000067724799 570788481 /nfs/dbraw/zinc/78/84/81/570788481.db2.gz CVMBMUOINMSMML-FQEVSTJZSA-N 1 2 375.469 0.331 50 0 GCAALO CCCc1cc(C(=O)N2C[C@H]3OC(=O)N(CCC[NH+]4CCOCC4)[C@H]3C2)[nH]n1 ZINC000067843429 570793573 /nfs/dbraw/zinc/79/35/73/570793573.db2.gz VYNOAFIXJXHGGX-DLBZAZTESA-N 1 2 391.472 0.730 50 0 GCAALO CCCc1cc(C(=O)N2C[C@H]3OC(=O)N(CCC[NH+]4CCOCC4)[C@H]3C2)n[nH]1 ZINC000067843429 570793578 /nfs/dbraw/zinc/79/35/78/570793578.db2.gz VYNOAFIXJXHGGX-DLBZAZTESA-N 1 2 391.472 0.730 50 0 GCAALO CCOC(=O)C1CCN(c2c(=O)c(=O)c2NCCC[NH+]2CCOCC2)CC1 ZINC000101496912 570825556 /nfs/dbraw/zinc/82/55/56/570825556.db2.gz MUVVNQRDNHTPQM-UHFFFAOYSA-N 1 2 379.457 0.196 50 0 GCAALO O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCc1ccc(C[NH+]2CCOCC2)o1 ZINC000170595041 570852899 /nfs/dbraw/zinc/85/28/99/570852899.db2.gz WLEUJRDYSHKRLU-UHFFFAOYSA-N 1 2 398.419 0.431 50 0 GCAALO COCC(=O)N1CCOC[C@]2(C[N@H+](Cc3cccc(C(C)=O)c3)CCO2)C1 ZINC000072146946 570872125 /nfs/dbraw/zinc/87/21/25/570872125.db2.gz FMCJIRIXPCEFFA-FQEVSTJZSA-N 1 2 376.453 0.965 50 0 GCAALO COCC(=O)N1CCOC[C@]2(C[N@@H+](Cc3cccc(C(C)=O)c3)CCO2)C1 ZINC000072146946 570872131 /nfs/dbraw/zinc/87/21/31/570872131.db2.gz FMCJIRIXPCEFFA-FQEVSTJZSA-N 1 2 376.453 0.965 50 0 GCAALO COC(=O)N1CC[NH+](CCNC(=O)NCc2ccc(OC)c(OC)c2)CC1 ZINC000044227514 570872505 /nfs/dbraw/zinc/87/25/05/570872505.db2.gz LVMGKHRZZFXBNK-UHFFFAOYSA-N 1 2 380.445 0.887 50 0 GCAALO COc1cccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCc3n[nH]cc3C2)c1 ZINC000072150808 570873072 /nfs/dbraw/zinc/87/30/72/570873072.db2.gz UCIOYXNQMVEYRX-SFHVURJKSA-N 1 2 383.452 0.694 50 0 GCAALO COc1cccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCc3n[nH]cc3C2)c1 ZINC000072150808 570873073 /nfs/dbraw/zinc/87/30/73/570873073.db2.gz UCIOYXNQMVEYRX-SFHVURJKSA-N 1 2 383.452 0.694 50 0 GCAALO COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2[nH]cc[nH+]2)cc1OC ZINC000072167249 570876798 /nfs/dbraw/zinc/87/67/98/570876798.db2.gz HEJQGJYDPFXNLV-AWEZNQCLSA-N 1 2 387.440 0.434 50 0 GCAALO C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3)CC2)CC1 ZINC000032912704 570917970 /nfs/dbraw/zinc/91/79/70/570917970.db2.gz KKOPJXAONBRJHB-UHFFFAOYSA-N 1 2 381.502 0.006 50 0 GCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O ZINC000046884887 570935128 /nfs/dbraw/zinc/93/51/28/570935128.db2.gz WYCAUUGWSLVMKS-VLIAUNLRSA-N 1 2 386.452 0.217 50 0 GCAALO C[C@@H](C(=O)NCCc1ccc(F)cc1)[NH+]1CCN(CC(=O)NC2CC2)CC1 ZINC000023256887 570997320 /nfs/dbraw/zinc/99/73/20/570997320.db2.gz MLCFCYOUUVEVKP-HNNXBMFYSA-N 1 2 376.476 0.769 50 0 GCAALO Cc1nnc(CC(=O)N2CCC3(CCC(=O)N(CCc4c[nH+]c[nH]4)C3)CC2)[nH]1 ZINC000091645310 571021890 /nfs/dbraw/zinc/02/18/90/571021890.db2.gz DZYIQSUYEXJEGI-UHFFFAOYSA-N 1 2 385.472 0.853 50 0 GCAALO Cc1nnc(CC(=O)N2CCC3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)CC2)[nH]1 ZINC000091645310 571021892 /nfs/dbraw/zinc/02/18/92/571021892.db2.gz DZYIQSUYEXJEGI-UHFFFAOYSA-N 1 2 385.472 0.853 50 0 GCAALO CS(=O)(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)c1ccncc1)CC2 ZINC000091650313 571022386 /nfs/dbraw/zinc/02/23/86/571022386.db2.gz DGRAWKCFIOLVOO-UHFFFAOYSA-N 1 2 375.454 0.754 50 0 GCAALO CN(C)S(=O)(=O)N1CC[C@]2(O)CC[N@H+](Cc3nc4ccccc4[nH]3)C[C@@H]2C1 ZINC000095357938 571053207 /nfs/dbraw/zinc/05/32/07/571053207.db2.gz AYTCBGHVAHNRKS-RDTXWAMCSA-N 1 2 393.513 0.628 50 0 GCAALO CN(C)S(=O)(=O)N1CC[C@]2(O)CC[N@@H+](Cc3nc4ccccc4[nH]3)C[C@@H]2C1 ZINC000095357938 571053213 /nfs/dbraw/zinc/05/32/13/571053213.db2.gz AYTCBGHVAHNRKS-RDTXWAMCSA-N 1 2 393.513 0.628 50 0 GCAALO COCCc1noc(C[N@@H+]2CC[C@@]3(O)CCN(C(=O)N4CCCC4)C[C@H]3C2)n1 ZINC000095369075 571060189 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/nfs/dbraw/zinc/32/84/43/221328443.db2.gz WTENCQZYSNVMED-GOSISDBHSA-N 1 2 385.468 0.789 50 0 GCAALO CSc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N1CCOCC1 ZINC000016648090 221368039 /nfs/dbraw/zinc/36/80/39/221368039.db2.gz ABHJEZYQLDTOQO-UHFFFAOYSA-N 1 2 399.538 0.817 50 0 GCAALO Cn1ncc(N2CCN(C(=O)Cn3cc[nH+]c3-c3ccccc3)CC2)cc1=O ZINC000019145229 221398966 /nfs/dbraw/zinc/39/89/66/221398966.db2.gz BMWBHLKQNJPWLD-UHFFFAOYSA-N 1 2 378.436 0.993 50 0 GCAALO Cc1cc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)nc(-c2ccncc2)n1 ZINC000060112840 136155790 /nfs/dbraw/zinc/15/57/90/136155790.db2.gz WUEBGWOWIFATOS-UHFFFAOYSA-N 1 2 382.468 0.828 50 0 GCAALO O=C(Cn1ncc2c1nc[nH+]c2N1CCOCC1)N1CCC2(CC1)OCCO2 ZINC000065295109 136162791 /nfs/dbraw/zinc/16/27/91/136162791.db2.gz GNQBDMWNMNNWMW-UHFFFAOYSA-N 1 2 388.428 0.028 50 0 biogenic GCAALO CC(=O)c1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CCN(c4cnccn4)CC3)C2)n(C)c1 ZINC000072422147 136169911 /nfs/dbraw/zinc/16/99/11/136169911.db2.gz RAOQQWZQGNWJOT-OALUTQOASA-N 1 2 384.484 0.385 50 0 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CCN1CC[N@H+](C[C@]2(O)CCCN(Cc3cc(OC)ccc3F)C2=O)CC1=O ZINC000067588611 222149173 /nfs/dbraw/zinc/14/91/73/222149173.db2.gz SALLNGIZPBYMAP-HXUWFJFHSA-N 1 2 393.459 0.852 50 0 GCAALO CCN1CC[N@@H+](C[C@]2(O)CCCN(Cc3cc(OC)ccc3F)C2=O)CC1=O ZINC000067588611 222149178 /nfs/dbraw/zinc/14/91/78/222149178.db2.gz SALLNGIZPBYMAP-HXUWFJFHSA-N 1 2 393.459 0.852 50 0 GCAALO COCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000071754823 222191987 /nfs/dbraw/zinc/19/19/87/222191987.db2.gz FIOIIYDOMLGHLX-UHFFFAOYSA-N 1 2 375.878 0.652 50 0 GCAALO Cc1cc(NC(=O)C[N@@H+]2CCC[C@@](O)(CNC(=O)N3CCCC3)CC2)no1 ZINC000072137369 222210322 /nfs/dbraw/zinc/21/03/22/222210322.db2.gz XNJWFQKFIVIDQL-SFHVURJKSA-N 1 2 379.461 0.944 50 0 GCAALO Cc1cc(NC(=O)C[N@H+]2CCC[C@@](O)(CNC(=O)N3CCCC3)CC2)no1 ZINC000072137369 222210329 /nfs/dbraw/zinc/21/03/29/222210329.db2.gz XNJWFQKFIVIDQL-SFHVURJKSA-N 1 2 379.461 0.944 50 0 GCAALO Cn1c(C[NH+]2CCCCC2)nnc1[C@@H]1CCCN(C(=O)CCn2cnnn2)C1 ZINC000072412421 222257506 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