smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc([C@H](CNC(=O)C(=O)NC(C)(C)C)[NH+](C)C)cc1 ZINC000005340552 440949707 /nfs/dbraw/zinc/94/97/07/440949707.db2.gz MAYWERCZYISRIQ-HNNXBMFYSA-N 1 0 334.464 1.386 50 10 EDCARO O=C(C[NH2+]CCCO)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000004744375 440926832 /nfs/dbraw/zinc/92/68/32/440926832.db2.gz LGQSLAAFDHGHFY-UHFFFAOYSA-N 1 0 338.363 1.373 50 10 EDCARO C[C@@]1(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)CCCC[NH2+]1 ZINC000237594657 443176112 /nfs/dbraw/zinc/17/61/12/443176112.db2.gz RYEWOYFEQAYEHU-IBGZPJMESA-N 1 0 349.450 1.935 50 10 EDCARO COc1c(C[NH2+]Cc2ccc(N3CCOCC3)cc2)c(C)nn1C ZINC000065535311 441453999 /nfs/dbraw/zinc/45/39/99/441453999.db2.gz CLLFKGVENGAIRT-UHFFFAOYSA-N 1 0 330.432 1.864 50 10 EDCARO C[NH+]1CCC(NC(=O)/C=C\c2ccc(N3CCOCC3)cc2)CC1 ZINC000096445225 442134079 /nfs/dbraw/zinc/13/40/79/442134079.db2.gz KTPAYIFQRLYUEQ-DAXSKMNVSA-N 1 0 329.444 1.747 50 10 EDCARO COc1ccc(C[NH2+][C@@H]2CCN(S(C)(=O)=O)C[C@H]2C)cc1C ZINC000252671769 443046542 /nfs/dbraw/zinc/04/65/42/443046542.db2.gz OEMSQGFYHCOFNQ-UKRRQHHQSA-N 1 0 326.462 1.763 50 10 EDCARO COc1ccc(N2CCC([NH2+][C@@H]3CCN(C(C)=O)C[C@H]3O)CC2)cc1 ZINC000244787767 536670346 /nfs/dbraw/zinc/67/03/46/536670346.db2.gz QDIUIAUVDGQDMB-RTBURBONSA-N 1 0 347.459 1.235 50 10 EDCARO CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005340965 440949064 /nfs/dbraw/zinc/94/90/64/440949064.db2.gz WXTXLVBZOLXPHN-MRXNPFEDSA-N 1 0 332.448 1.142 50 10 EDCARO CN1CCCc2cc([C@H](CNC(=O)C(=O)NC3CC3)[NH+](C)C)ccc21 ZINC000009135419 441103143 /nfs/dbraw/zinc/10/31/43/441103143.db2.gz UTVGVXAQQVCEDE-KRWDZBQOSA-N 1 0 344.459 1.067 50 10 EDCARO C[NH+]1CCC(NC(=O)/C=C/c2ccc(N3CCOCC3)cc2)CC1 ZINC000096445226 442134018 /nfs/dbraw/zinc/13/40/18/442134018.db2.gz KTPAYIFQRLYUEQ-QPJJXVBHSA-N 1 0 329.444 1.747 50 10 EDCARO COc1ccc(N2CCC([NH2+]CCc3nc(N)cc(=O)[nH]3)CC2)cc1 ZINC000584897071 448669194 /nfs/dbraw/zinc/66/91/94/448669194.db2.gz YSMKIPWKMYDBJY-UHFFFAOYSA-N 1 0 343.431 1.574 50 10 EDCARO Oc1ccc(-c2cnccn2)cc1C[NH2+]CCCN1CCOCC1 ZINC000012128502 710458669 /nfs/dbraw/zinc/45/86/69/710458669.db2.gz GBOROZSGYRUWGI-UHFFFAOYSA-N 1 0 328.416 1.661 50 10 EDCARO CC[NH+](CC)CC(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 ZINC000071829933 203121577 /nfs/dbraw/zinc/12/15/77/203121577.db2.gz AQOWQFSNXJJVAE-INIZCTEOSA-N 1 0 346.475 1.346 50 10 EDCARO CC(C)[N@H+](C)CC(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 ZINC000071837376 203123636 /nfs/dbraw/zinc/12/36/36/203123636.db2.gz XYXVARHVLWVWAO-INIZCTEOSA-N 1 0 346.475 1.345 50 10 EDCARO Oc1ccc(-c2ncccn2)cc1C[NH+]1CCN(c2ncccn2)CC1 ZINC000020916505 441266928 /nfs/dbraw/zinc/26/69/28/441266928.db2.gz PPYHVKOOIDPGDB-UHFFFAOYSA-N 1 0 348.410 1.961 50 10 EDCARO O=C1NC2(CCCC2)C(=O)N1CCC[NH2+]Cc1ccc2c(c1)CCO2 ZINC000054172802 441563083 /nfs/dbraw/zinc/56/30/83/441563083.db2.gz CCJARGRMENJCKH-UHFFFAOYSA-N 1 0 343.427 1.966 50 10 EDCARO OC[C@H]1CC[N@@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@@H]1O ZINC000072146171 203169255 /nfs/dbraw/zinc/16/92/55/203169255.db2.gz XEDDUVYHEDRWLZ-CJNGLKHVSA-N 1 0 334.416 1.059 50 10 EDCARO OC[C@@]1(O)CCC[N@@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)C1 ZINC000072453721 203226942 /nfs/dbraw/zinc/22/69/42/203226942.db2.gz YEATWBGFFXPNDQ-GOSISDBHSA-N 1 0 334.416 1.203 50 10 EDCARO Cc1nc2n(n1)C[C@@H]([NH2+]Cc1ccc(N3CCOCC3)c(F)c1)CC2 ZINC000069772769 215572396 /nfs/dbraw/zinc/57/23/96/215572396.db2.gz DBMHOCZRUHBSHE-HNNXBMFYSA-N 1 0 345.422 1.667 50 10 EDCARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CC2)[NH+]2CCCC2)cc1 ZINC000005340974 440949687 /nfs/dbraw/zinc/94/96/87/440949687.db2.gz UBMYCEVEVUCXQB-QGZVFWFLSA-N 1 0 344.459 1.284 50 10 EDCARO CC(C)[N@H+](C)CCNC(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000065592753 441466358 /nfs/dbraw/zinc/46/63/58/441466358.db2.gz XCFNCSAPKOMRTL-UHFFFAOYSA-N 1 0 334.464 1.663 50 10 EDCARO C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H]1CCC[N@@H+]1C1CCOCC1 ZINC000183462061 534142153 /nfs/dbraw/zinc/14/21/53/534142153.db2.gz IVDFPAGULCSTQR-CZUORRHYSA-N 1 0 348.443 1.788 50 10 EDCARO [NH3+]C[C@H]1CCCCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1 ZINC000131145508 223208672 /nfs/dbraw/zinc/20/86/72/223208672.db2.gz VCRNJSOFBJMAOM-AHKGRUIUSA-N 1 0 329.444 1.876 50 10 EDCARO COc1ccc(C[NH2+][C@@H]2CCN(S(C)(=O)=O)C[C@@H]2C)cc1C ZINC000072300556 441226785 /nfs/dbraw/zinc/22/67/85/441226785.db2.gz OEMSQGFYHCOFNQ-DZGCQCFKSA-N 1 0 326.462 1.763 50 10 EDCARO COCCCNC(=O)C1CC[NH+](Cc2cccc(OC)c2O)CC1 ZINC000015855983 441212273 /nfs/dbraw/zinc/21/22/73/441212273.db2.gz PKLXGMJWXDSNAK-UHFFFAOYSA-N 1 0 336.432 1.766 50 10 EDCARO C[C@@H]1CN(C(=O)/C=C\c2ccc(N3CCOCC3)cc2)C[C@H](C)[NH2+]1 ZINC000255331078 443094047 /nfs/dbraw/zinc/09/40/47/443094047.db2.gz DQBNZGJLRZXQMP-QVOOOWOGSA-N 1 0 329.444 1.745 50 10 EDCARO COc1ccc(N2CCN(C(=O)[C@H]3CC34CC[NH2+]CC4)CC2)cc1F ZINC000237577717 443176616 /nfs/dbraw/zinc/17/66/16/443176616.db2.gz ZBTJTQMNKVMZDZ-OAHLLOKOSA-N 1 0 347.434 1.873 50 10 EDCARO CC(C)NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005340971 440949568 /nfs/dbraw/zinc/94/95/68/440949568.db2.gz XIXJJIZHBBETFT-QGZVFWFLSA-N 1 0 346.475 1.530 50 10 EDCARO O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@H]1CCC[NH2+]C1 ZINC000195173253 442992720 /nfs/dbraw/zinc/99/27/20/442992720.db2.gz KNMPPLNLKBIDFS-AWEZNQCLSA-N 1 0 335.423 1.403 50 10 EDCARO C[NH+]1CCN(C2=NC3=S=C(c4ccccc4)C(=O)N3C=C2)CC1 ZINC000334159197 258004390 /nfs/dbraw/zinc/00/43/90/258004390.db2.gz ZUQCPQSQFQNCKQ-UHFFFAOYSA-N 1 0 326.425 1.043 50 10 EDCARO C[C@@H]1C[C@@H]([NH3+])CCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1 ZINC000237485107 443173643 /nfs/dbraw/zinc/17/36/43/443173643.db2.gz XWRZURQWCXUODF-XDURRLNWSA-N 1 0 329.444 1.875 50 10 EDCARO C[C@@H]1CN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C[C@H](C)[NH2+]1 ZINC000154095851 442321461 /nfs/dbraw/zinc/32/14/61/442321461.db2.gz DQBNZGJLRZXQMP-PIEANVHJSA-N 1 0 329.444 1.745 50 10 EDCARO CNC(=O)CN1CCC[C@@H]([NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000072165828 216056322 /nfs/dbraw/zinc/05/63/22/216056322.db2.gz MTISRKJTQLGVNH-QGZVFWFLSA-N 1 0 346.475 1.028 50 10 EDCARO NC(=O)C1CC[NH+](CC(=O)NCc2ccc(N3CCCC3)cc2)CC1 ZINC000051186807 214081539 /nfs/dbraw/zinc/08/15/39/214081539.db2.gz LXQUHSRKFYBZDJ-UHFFFAOYSA-N 1 0 344.459 1.100 50 10 EDCARO CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1CCC[C@@H]([NH3+])C1 ZINC000237222594 242537209 /nfs/dbraw/zinc/53/72/09/242537209.db2.gz CBJIDCSQDGNVQI-DLBZAZTESA-N 1 0 331.460 1.999 50 10 EDCARO Cc1ccc(O)c(C[NH+]2CCC(N3CCS(=O)(=O)CC3)CC2)c1 ZINC000191941130 442543670 /nfs/dbraw/zinc/54/36/70/442543670.db2.gz DOHCDLMMVFGYIP-UHFFFAOYSA-N 1 0 338.473 1.395 50 10 EDCARO CCNC(=O)CN1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000036396193 213096959 /nfs/dbraw/zinc/09/69/59/213096959.db2.gz LRIGQHGMQJYVFP-UHFFFAOYSA-N 1 0 327.428 1.799 50 10 EDCARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)NC3CC3)[NH+](C)C)ccc21 ZINC000009135418 135651294 /nfs/dbraw/zinc/65/12/94/135651294.db2.gz UTVGVXAQQVCEDE-QGZVFWFLSA-N 1 0 344.459 1.067 50 10 EDCARO COc1ccc(N2CCN(C(=O)[C@H]3[C@@H]4C[NH2+]C[C@@H]43)CC2(C)C)cc1 ZINC000102792933 258069461 /nfs/dbraw/zinc/06/94/61/258069461.db2.gz TVWSFUORIYHSOV-FVQHAEBGSA-N 1 0 329.444 1.588 50 10 EDCARO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC1CC[NH2+]CC1 ZINC000019595587 212049988 /nfs/dbraw/zinc/04/99/88/212049988.db2.gz BFOFNKVTXKBZOE-WJDWOHSUSA-N 1 0 343.387 1.790 50 10 EDCARO CC[NH+](CC)CC(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 ZINC000071829935 441163722 /nfs/dbraw/zinc/16/37/22/441163722.db2.gz AQOWQFSNXJJVAE-MRXNPFEDSA-N 1 0 346.475 1.346 50 10 EDCARO O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@H]1CCC[NH2+]C1 ZINC000195173244 240858402 /nfs/dbraw/zinc/85/84/02/240858402.db2.gz KNMPPLNLKBIDFS-CQSZACIVSA-N 1 0 335.423 1.403 50 10 EDCARO Cc1cnc(C(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)cn1 ZINC000237895237 443186989 /nfs/dbraw/zinc/18/69/89/443186989.db2.gz XEQYDWINADUCJY-UHFFFAOYSA-N 1 0 329.379 1.264 50 10 EDCARO CCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005340673 278829737 /nfs/dbraw/zinc/82/97/37/278829737.db2.gz RKHVKISOPBLZEX-QGZVFWFLSA-N 1 0 346.475 1.532 50 10 EDCARO C[C@H](NC(=O)N[C@@H]1CCO[C@@H]1C)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000095448668 441929382 /nfs/dbraw/zinc/92/93/82/441929382.db2.gz KJVZZCVGGFGIBN-HDMKZQKVSA-N 1 0 346.475 1.976 50 10 EDCARO CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1CCC[C@@H]([NH3+])C1 ZINC000237221436 242538071 /nfs/dbraw/zinc/53/80/71/242538071.db2.gz CBJIDCSQDGNVQI-IAGOWNOFSA-N 1 0 331.460 1.999 50 10 EDCARO CC(C)[N@H+](C)CC(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 ZINC000229697502 135593850 /nfs/dbraw/zinc/59/38/50/135593850.db2.gz XYXVARHVLWVWAO-MRXNPFEDSA-N 1 0 346.475 1.345 50 10 EDCARO Cc1nnc2n1C[C@@H]([NH2+]Cc1ccc(N3CCOCC3)cc1)CC2 ZINC000095958123 441961259 /nfs/dbraw/zinc/96/12/59/441961259.db2.gz UYMKNUSGNOYDJX-INIZCTEOSA-N 1 0 327.432 1.528 50 10 EDCARO CCc1nnc2n1C[C@@H]([NH2+]Cc1ccc(N3CCOCC3)cc1)CC2 ZINC000097199495 442182040 /nfs/dbraw/zinc/18/20/40/442182040.db2.gz OHSHBBPTLWGCHN-INIZCTEOSA-N 1 0 341.459 1.782 50 10 EDCARO COc1ccc(N2CCN(C(=O)[C@@H]3CC34CC[NH2+]CC4)CC2)cc1F ZINC000237577248 443176715 /nfs/dbraw/zinc/17/67/15/443176715.db2.gz ZBTJTQMNKVMZDZ-HNNXBMFYSA-N 1 0 347.434 1.873 50 10 EDCARO C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]1CCC[N@@H+]1C1CCOCC1 ZINC000183461992 534233102 /nfs/dbraw/zinc/23/31/02/534233102.db2.gz IVDFPAGULCSTQR-BBRMVZONSA-N 1 0 348.443 1.788 50 10 EDCARO COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)CCO)C3)CC2)cc1 ZINC000072157777 216047226 /nfs/dbraw/zinc/04/72/26/216047226.db2.gz RFSPSEAHPPRSAK-QGZVFWFLSA-N 1 0 347.459 1.191 50 10 EDCARO CNC(=O)C[C@H](C)[N@H+](C)C1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000065508291 132810482 /nfs/dbraw/zinc/81/04/82/132810482.db2.gz ZEFZHEZOPWIQLW-ZDUSSCGKSA-N 1 0 333.432 1.841 50 10 EDCARO COc1ccc(N2CCC([N@@H+]3CCN(C)[C@@H](CCO)C3)CC2)cc1 ZINC000019225273 441255456 /nfs/dbraw/zinc/25/54/56/441255456.db2.gz IYVPUYIOLUAHBW-SFHVURJKSA-N 1 0 333.476 1.662 50 10 EDCARO Cc1n[nH]cc1C[NH2+]Cc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 ZINC000097159382 442176740 /nfs/dbraw/zinc/17/67/40/442176740.db2.gz NSPAWENAHOEGIP-HNNXBMFYSA-N 1 0 327.432 1.710 50 10 EDCARO O=C(NCCN1CCOCC1)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000004278528 210160256 /nfs/dbraw/zinc/16/02/56/210160256.db2.gz OJINZKNPDGJFEW-UHFFFAOYSA-N 1 0 347.459 1.053 50 10 EDCARO C[N+](C)=c1sc2c(s1)C([O-])=C1SC(=[N+](C)C)[SH]=C1C2=O ZINC000367895550 289062114 /nfs/dbraw/zinc/06/21/14/289062114.db2.gz DIYNECQZZBZTBD-UHFFFAOYSA-O 1 0 345.516 1.566 50 10 EDCARO O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)C1CC[NH2+]CC1 ZINC000238154172 443196225 /nfs/dbraw/zinc/19/62/25/443196225.db2.gz ZUCCLWHRYIJLSP-UHFFFAOYSA-N 1 0 335.423 1.403 50 10 EDCARO Cn1cc(CC[NH2+]C2CCN(c3ccc4c(c3)OCO4)CC2)cn1 ZINC000584895364 448668081 /nfs/dbraw/zinc/66/80/81/448668081.db2.gz ISZODHOPUOHHQG-UHFFFAOYSA-N 1 0 328.416 1.950 50 10 EDCARO O=C(CN1CC[NH+](Cc2c(O)ccc3ccccc32)CC1)NC1CC1 ZINC000022775233 202090486 /nfs/dbraw/zinc/09/04/86/202090486.db2.gz IRITUDHBRZXZRQ-UHFFFAOYSA-N 1 0 339.439 1.942 50 10 EDCARO O=S(=O)(Cc1ccccc1)NCC[NH2+]Cc1ccc2c(c1)CCO2 ZINC000066875077 441578554 /nfs/dbraw/zinc/57/85/54/441578554.db2.gz DQXBCDCFABSSAX-UHFFFAOYSA-N 1 0 346.452 1.831 50 10 EDCARO COc1ccc(N2CCN(C(=O)C[C@H]3C[NH2+]CCO3)CC2(C)C)cc1 ZINC000091745265 441734871 /nfs/dbraw/zinc/73/48/71/441734871.db2.gz ZBCHIEJRVHYJLO-KRWDZBQOSA-N 1 0 347.459 1.501 50 10 EDCARO O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@H]1CCCC[NH2+]1 ZINC000238154453 443196009 /nfs/dbraw/zinc/19/60/09/443196009.db2.gz INOBKGDKLCQESM-INIZCTEOSA-N 1 0 335.423 1.545 50 10 EDCARO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2ccc(N3CCOCC3)cc2)N1 ZINC000007125441 441036622 /nfs/dbraw/zinc/03/66/22/441036622.db2.gz LPRHBJCWSDHFOG-KRWDZBQOSA-N 1 0 348.410 1.969 50 10 EDCARO Oc1ccc(Cl)cc1CN1CC[C@@H]([NH+]2CCC(O)CC2)[C@H](O)C1 ZINC000011710153 441123435 /nfs/dbraw/zinc/12/34/35/441123435.db2.gz DFCPBFSZKJMYRK-NVXWUHKLSA-N 1 0 340.851 1.438 50 10 EDCARO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC1CC[NH2+]CC1 ZINC000100149177 441151182 /nfs/dbraw/zinc/15/11/82/441151182.db2.gz BFOFNKVTXKBZOE-LFIBNONCSA-N 1 0 343.387 1.790 50 10 EDCARO CCn1cc(C(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)cn1 ZINC000131323665 442369674 /nfs/dbraw/zinc/36/96/74/442369674.db2.gz FOIAPTIRIFYZTP-UHFFFAOYSA-N 1 0 331.395 1.382 50 10 EDCARO COc1ccc(C[NH2+][C@H]2CCN(S(C)(=O)=O)C[C@H]2C)cc1C ZINC000252671768 443046186 /nfs/dbraw/zinc/04/61/86/443046186.db2.gz OEMSQGFYHCOFNQ-HIFRSBDPSA-N 1 0 326.462 1.763 50 10 EDCARO CC(C)CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005340463 440949540 /nfs/dbraw/zinc/94/95/40/440949540.db2.gz SVSMBJDDKSZQKW-MRXNPFEDSA-N 1 0 334.464 1.244 50 10 EDCARO Cn1c(Sc2ncc([N+](=O)[O-])s2)nnc1[C@H]1CCC[NH2+]C1 ZINC000192457905 442648818 /nfs/dbraw/zinc/64/88/18/442648818.db2.gz WAABZVDHCICNNA-ZETCQYMHSA-N 1 0 326.407 1.798 50 10 EDCARO CNC(=O)NC(=O)CC[N@@H+](Cc1ccc(N(C)C)cc1)CC1CC1 ZINC000069382383 215395737 /nfs/dbraw/zinc/39/57/37/215395737.db2.gz HWIUIFYRNNKIPZ-UHFFFAOYSA-N 1 0 332.448 1.810 50 10 EDCARO O=C([C@@H]1CCC[N@@H+](Cc2cc3c(cc2O)OCO3)C1)N1CCOCC1 ZINC000040490056 213319136 /nfs/dbraw/zinc/31/91/36/213319136.db2.gz PBTBICOWFJDWQL-CYBMUJFWSA-N 1 0 348.399 1.192 50 10 EDCARO CC[C@H](C)N1C(=O)C(=CNNCC[NH+](CC)CC)C(=O)NC1=S ZINC000020358391 212122239 /nfs/dbraw/zinc/12/22/39/212122239.db2.gz JPVIHZOGKHRJOQ-OCUQMRJBSA-N 1 0 341.481 1.188 50 10 EDCARO COc1ccc(N2CCC([N@@H+]3CC[C@@]4(CC(=O)NC4=O)C3)CC2)cc1 ZINC000082100032 274113436 /nfs/dbraw/zinc/11/34/36/274113436.db2.gz KLWIVEQYKXEAJF-LJQANCHMSA-N 1 0 343.427 1.403 50 10 EDCARO CC(NCCN1CCOCC1)=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000100422912 219099402 /nfs/dbraw/zinc/09/94/02/219099402.db2.gz WFAJHNNBLZNPMC-LGMDPLHJSA-N 1 0 346.406 1.744 50 10 EDCARO COc1ccc2c(c1O)[C@]13CC(=O)C(=O)C[C@@H]1[C@H](C2)[N@@H+](C)CCC3 ZINC000113665644 295277638 /nfs/dbraw/zinc/27/76/38/295277638.db2.gz DTVWWBXFGONBCJ-QHRIQVFBSA-N 1 0 329.396 1.837 50 10 EDCARO CC(C)(C)c1ccc(O)c(CN2CCO[C@@]3(C2)C[NH2+]CCOC3)c1 ZINC000072125379 216016967 /nfs/dbraw/zinc/01/69/67/216016967.db2.gz AWZZADHGQZLIFO-LJQANCHMSA-N 1 0 334.460 1.881 50 10 EDCARO C[C@H]1C[N@H+](C)CCN1CC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000089939068 441600981 /nfs/dbraw/zinc/60/09/81/441600981.db2.gz RRHKUALWHWLRFT-INIZCTEOSA-N 1 0 330.476 1.539 50 10 EDCARO C[C@@H]1CN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C[C@@H](C)[NH2+]1 ZINC000154096062 442321329 /nfs/dbraw/zinc/32/13/29/442321329.db2.gz DQBNZGJLRZXQMP-IDSJHHPBSA-N 1 0 329.444 1.745 50 10 EDCARO C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H]1CCC[N@@H+]1C1CCOCC1 ZINC000183462038 534233790 /nfs/dbraw/zinc/23/37/90/534233790.db2.gz IVDFPAGULCSTQR-XJKSGUPXSA-N 1 0 348.443 1.788 50 10 EDCARO C[C@@H]1C[C@@H]([NH3+])CCN1C(=O)/C=C\c1ccc(N2CCOCC2)cc1 ZINC000606441413 449467254 /nfs/dbraw/zinc/46/72/54/449467254.db2.gz XWRZURQWCXUODF-JFWTUMDPSA-N 1 0 329.444 1.875 50 10 EDCARO C[NH2+][C@H]1CCCN(C(=O)/C=C\c2ccc(N3CCOCC3)cc2)C1 ZINC000255031970 443081855 /nfs/dbraw/zinc/08/18/55/443081855.db2.gz NKCVAIAXIRZQKS-SKHCZCESSA-N 1 0 329.444 1.747 50 10 EDCARO Cc1ccc(S(=O)(=O)NCCN[N+](=O)C(C)(C)[N+](=O)[O-])cc1 ZINC000253394958 443053321 /nfs/dbraw/zinc/05/33/21/443053321.db2.gz VVJHECZYMMQZTR-UHFFFAOYSA-N 1 0 331.374 1.140 50 10 EDCARO Cn1cc(C[NH2+]Cc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)cn1 ZINC000097159096 442177121 /nfs/dbraw/zinc/17/71/21/442177121.db2.gz OCUDCKYNERIATE-MRXNPFEDSA-N 1 0 327.432 1.412 50 10 EDCARO CCn1ncc(/C=C2/SC(N3CC[N@@H+]4CCC[C@H]4C3)=NC2=O)c1C ZINC000020607902 212153992 /nfs/dbraw/zinc/15/39/92/212153992.db2.gz BALSVSAAXAKYOL-AHSSXEFNSA-N 1 0 345.472 1.962 50 10 EDCARO CCCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005340672 276264094 /nfs/dbraw/zinc/26/40/94/276264094.db2.gz RKHVKISOPBLZEX-KRWDZBQOSA-N 1 0 346.475 1.532 50 10 EDCARO Fc1cc(C[NH2+]C[C@@H]2CN(C3CC3)CCO2)ccc1N1CCOCC1 ZINC000071880876 441183162 /nfs/dbraw/zinc/18/31/62/441183162.db2.gz ARFWEGYXSVILSM-QGZVFWFLSA-N 1 0 349.450 1.615 50 10 EDCARO C[C@H](NC(=O)N[C@H]1CCO[C@H]1C)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000095448671 441929347 /nfs/dbraw/zinc/92/93/47/441929347.db2.gz KJVZZCVGGFGIBN-MPGHIAIKSA-N 1 0 346.475 1.976 50 10 EDCARO CC[C@@H](C)N1C(=O)C(=CNCCC[NH+](CC)CC)C(=O)NC1=S ZINC000020326374 212119664 /nfs/dbraw/zinc/11/96/64/212119664.db2.gz WLJQFRZLBMPNMW-RVROTUBLSA-N 1 0 340.493 1.234 50 10 EDCARO CN(CCO)c1ccc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1 ZINC000007126762 258052748 /nfs/dbraw/zinc/05/27/48/258052748.db2.gz AMTSWBFPFODVQI-INIZCTEOSA-N 1 0 336.399 1.561 50 10 EDCARO COCCN1CCC[C@](O)(C[NH2+]Cc2ccc3c(c2)CCCO3)C1=O ZINC000067697293 215189136 /nfs/dbraw/zinc/18/91/36/215189136.db2.gz JJEFDLSXUXMBNM-IBGZPJMESA-N 1 0 348.443 1.101 50 10 EDCARO C[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C1)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000056336559 214371087 /nfs/dbraw/zinc/37/10/87/214371087.db2.gz ZEMIPNFVDDVOSI-GDBMZVCRSA-N 1 0 344.459 1.094 50 10 EDCARO CC(C)NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005340968 277647341 /nfs/dbraw/zinc/64/73/41/277647341.db2.gz XIXJJIZHBBETFT-KRWDZBQOSA-N 1 0 346.475 1.530 50 10 EDCARO COCC[N@@H+]1CCCN(C(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000032934688 441580046 /nfs/dbraw/zinc/58/00/46/441580046.db2.gz XCZBJRWVXGSBGH-UHFFFAOYSA-N 1 0 334.464 1.616 50 10 EDCARO [NH3+]C[C@@H]1CCCCN1C(=O)/C=C\c1ccc(N2CCOCC2)cc1 ZINC000255198212 443090244 /nfs/dbraw/zinc/09/02/44/443090244.db2.gz VCRNJSOFBJMAOM-KKMIYCERSA-N 1 0 329.444 1.876 50 10 EDCARO COc1cccc(C[NH+]2CCC(C(=O)N3CCOCC3)CC2)c1O ZINC000004725513 210260985 /nfs/dbraw/zinc/26/09/85/210260985.db2.gz QKAGVCACJXOCLV-UHFFFAOYSA-N 1 0 334.416 1.472 50 10 EDCARO C[C@@H](C1CCN(C(=O)c2cccc(O)c2O)CC1)[NH+]1CCOCC1 ZINC000072481288 216261789 /nfs/dbraw/zinc/26/17/89/216261789.db2.gz VPBYRUSGHUGKNE-ZDUSSCGKSA-N 1 0 334.416 1.671 50 10 EDCARO C[C@@H]1C[C@H]([NH3+])CCN1C(=O)/C=C\c1ccc(N2CCOCC2)cc1 ZINC000606441422 449467759 /nfs/dbraw/zinc/46/77/59/449467759.db2.gz XWRZURQWCXUODF-KUTZAVSJSA-N 1 0 329.444 1.875 50 10 EDCARO CCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+](C)C ZINC000013008534 441151635 /nfs/dbraw/zinc/15/16/35/441151635.db2.gz CLZHKHNJAIHBLS-QGZVFWFLSA-N 1 0 346.475 1.314 50 10 EDCARO C[C@@H]1C[C@H]([NH3+])CCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1 ZINC000237406897 443170629 /nfs/dbraw/zinc/17/06/29/443170629.db2.gz XWRZURQWCXUODF-CFUSNMPFSA-N 1 0 329.444 1.875 50 10 EDCARO C[C@H](C1CCN(C(=O)c2cccc(O)c2O)CC1)[NH+]1CCOCC1 ZINC000072481289 216261341 /nfs/dbraw/zinc/26/13/41/216261341.db2.gz VPBYRUSGHUGKNE-CYBMUJFWSA-N 1 0 334.416 1.671 50 10 EDCARO CCN(CC)c1ccc(C[NH2+]CCNC(=O)c2nonc2N)cc1 ZINC000002352620 440861808 /nfs/dbraw/zinc/86/18/08/440861808.db2.gz LLBHUIDGRZBCKC-UHFFFAOYSA-N 1 0 332.408 1.018 50 10 EDCARO COc1ccc(N2CCC([N@H+]3C[C@@H]4C[C@@H](O)[C@@H](O)C[C@@H]4C3)CC2)cc1 ZINC000071765488 441153873 /nfs/dbraw/zinc/15/38/73/441153873.db2.gz ACBOIBUFEFAYGF-FYXYJPLOSA-N 1 0 346.471 1.728 50 10 EDCARO Cc1nn(C)c(N(C)C)c1C[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000065496477 441446734 /nfs/dbraw/zinc/44/67/34/441446734.db2.gz IUHUZHLQNVFRLU-UHFFFAOYSA-N 1 0 343.475 1.921 50 10 EDCARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCC2)[NH+](C)C)cc1 ZINC000005340186 440948993 /nfs/dbraw/zinc/94/89/93/440948993.db2.gz BSNVPYQROVTKGD-QGZVFWFLSA-N 1 0 346.475 1.530 50 10 EDCARO C[C@H](NC(=O)N[C@@H]1CCO[C@H]1C)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000095448669 441929286 /nfs/dbraw/zinc/92/92/86/441929286.db2.gz KJVZZCVGGFGIBN-RLFYNMQTSA-N 1 0 346.475 1.976 50 10 EDCARO O=C([C@H]1CCC[N@@H+](Cc2cc3c(cc2O)OCO3)C1)N1CCOCC1 ZINC000040490055 213319156 /nfs/dbraw/zinc/31/91/56/213319156.db2.gz PBTBICOWFJDWQL-ZDUSSCGKSA-N 1 0 348.399 1.192 50 10 EDCARO COc1ccc(N2CCN(C(=O)c3ccc(C[NH3+])o3)CC2)cc1F ZINC000237269094 443166656 /nfs/dbraw/zinc/16/66/56/443166656.db2.gz GYCRUZOSYLYSSJ-UHFFFAOYSA-N 1 0 333.363 1.848 50 10 EDCARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC(C)(C)C)[NH+](C)C)cc1 ZINC000005340554 440948756 /nfs/dbraw/zinc/94/87/56/440948756.db2.gz MAYWERCZYISRIQ-OAHLLOKOSA-N 1 0 334.464 1.386 50 10 EDCARO Cc1cc(O)c(C[N@@H+]2CCC[C@@H](CNS(C)(=O)=O)C2)cc1C ZINC000054544636 441584570 /nfs/dbraw/zinc/58/45/70/441584570.db2.gz MPOVEEGLPXCTGN-AWEZNQCLSA-N 1 0 326.462 1.770 50 10 EDCARO COCCN1CCC[C@@](O)(C[NH2+]Cc2ccc3c(c2)CCCO3)C1=O ZINC000067697296 441668402 /nfs/dbraw/zinc/66/84/02/441668402.db2.gz JJEFDLSXUXMBNM-LJQANCHMSA-N 1 0 348.443 1.101 50 10 EDCARO Cc1ccc(S(=O)(=O)NCc2ccc(N3CC[NH2+]CC3)cc2)cc1 ZINC000095921830 441953212 /nfs/dbraw/zinc/95/32/12/441953212.db2.gz LEPZKEZAJMFTGN-UHFFFAOYSA-N 1 0 345.468 1.883 50 10 EDCARO COc1ccc(N2CCN(C(=O)C[C@@H]3COCC[NH2+]3)CC2(C)C)cc1 ZINC000091915338 441753017 /nfs/dbraw/zinc/75/30/17/441753017.db2.gz JTAXREDGFAPWLX-OAHLLOKOSA-N 1 0 347.459 1.501 50 10 EDCARO C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccccc3)cc2)CC1 ZINC000004362620 440917542 /nfs/dbraw/zinc/91/75/42/440917542.db2.gz ZFPAMTORQIBFFX-UHFFFAOYSA-N 1 0 345.468 1.917 50 10 EDCARO COc1ccc(C[NH2+]Cc2cnc(N3CCN(C)CC3)nc2)cc1C ZINC000096474690 442139227 /nfs/dbraw/zinc/13/92/27/442139227.db2.gz LKZQNQIHZTUOQI-UHFFFAOYSA-N 1 0 341.459 1.835 50 10 EDCARO COCC[N@@H+]1CC[C@H](CN(C)C(=O)NCc2ccc(O)cc2O)C1 ZINC000534640772 448459111 /nfs/dbraw/zinc/45/91/11/448459111.db2.gz BFQMKINZBFJVAO-CYBMUJFWSA-N 1 0 337.420 1.208 50 10 EDCARO CCn1ncc(/C=C2/SC(N3CC[N@@H+]4CCC[C@@H]4C3)=NC2=O)c1C ZINC000020607900 202050942 /nfs/dbraw/zinc/05/09/42/202050942.db2.gz BALSVSAAXAKYOL-UWZYDCLUSA-N 1 0 345.472 1.962 50 10 EDCARO O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@H]1CCCC[NH2+]1 ZINC000238154592 443196321 /nfs/dbraw/zinc/19/63/21/443196321.db2.gz INOBKGDKLCQESM-MRXNPFEDSA-N 1 0 335.423 1.545 50 10 EDCARO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CC2)[NH+]2CCCC2)cc1 ZINC000005340979 205767845 /nfs/dbraw/zinc/76/78/45/205767845.db2.gz UBMYCEVEVUCXQB-KRWDZBQOSA-N 1 0 344.459 1.284 50 10 EDCARO CC(=O)N1CC[C@@H]([NH2+]Cc2ccc(N3CCOCC3)cc2)[C@H](C)C1 ZINC000089937504 441598989 /nfs/dbraw/zinc/59/89/89/441598989.db2.gz RSFHVAOIEDKVNQ-DNVCBOLYSA-N 1 0 331.460 1.870 50 10 EDCARO CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1CCC[C@H]([NH3+])C1 ZINC000237221511 443164507 /nfs/dbraw/zinc/16/45/07/443164507.db2.gz CBJIDCSQDGNVQI-SJORKVTESA-N 1 0 331.460 1.999 50 10 EDCARO O=C(NCc1ccc(N2CC[NH2+]CC2)c(F)c1)c1ncncc1Cl ZINC000237694694 443179290 /nfs/dbraw/zinc/17/92/90/443179290.db2.gz MAIRMVNIIGTYGX-UHFFFAOYSA-N 1 0 349.797 1.609 50 10 EDCARO COCC(=O)N1CC[NH+](Cc2c(O)ccc3ccc(OC)cc32)CC1 ZINC000054543245 441584808 /nfs/dbraw/zinc/58/48/08/441584808.db2.gz OJUYWAVHUYISRJ-UHFFFAOYSA-N 1 0 344.411 1.845 50 10 EDCARO C[C@H](NC(=O)N[C@H]1CCO[C@@H]1C)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000095448670 441929807 /nfs/dbraw/zinc/92/98/07/441929807.db2.gz KJVZZCVGGFGIBN-DAYGRLMNSA-N 1 0 346.475 1.976 50 10 EDCARO Cc1cc(O)c(C[N@@H+]2CCC[C@H](CNS(C)(=O)=O)C2)cc1C ZINC000054544635 214244409 /nfs/dbraw/zinc/24/44/09/214244409.db2.gz MPOVEEGLPXCTGN-CQSZACIVSA-N 1 0 326.462 1.770 50 10 EDCARO Cc1nc2n(n1)C[C@H]([NH2+]Cc1ccc(N3CCOCC3)c(F)c1)CC2 ZINC000069772766 442034892 /nfs/dbraw/zinc/03/48/92/442034892.db2.gz DBMHOCZRUHBSHE-OAHLLOKOSA-N 1 0 345.422 1.667 50 10 EDCARO C[C@@H]1CN(C(=O)/C=C\c2ccc(N3CCOCC3)cc2)C[C@@H](C)[NH2+]1 ZINC000255331076 443093944 /nfs/dbraw/zinc/09/39/44/443093944.db2.gz DQBNZGJLRZXQMP-BJYXUANLSA-N 1 0 329.444 1.745 50 10 EDCARO C[C@H](NC(=O)[C@@H]1CC(=O)N(C)C1)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000056336557 214370705 /nfs/dbraw/zinc/37/07/05/214370705.db2.gz ZEMIPNFVDDVOSI-GOEBONIOSA-N 1 0 344.459 1.094 50 10 EDCARO COc1ccc(N2CCN(C(=O)C[C@H]3COCC[NH2+]3)CC2(C)C)cc1 ZINC000091915339 218088022 /nfs/dbraw/zinc/08/80/22/218088022.db2.gz JTAXREDGFAPWLX-HNNXBMFYSA-N 1 0 347.459 1.501 50 10 EDCARO CN(CCO)c1ccc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1 ZINC000007126754 258052995 /nfs/dbraw/zinc/05/29/95/258052995.db2.gz AMTSWBFPFODVQI-MRXNPFEDSA-N 1 0 336.399 1.561 50 10 EDCARO O=C(CC[NH2+]Cc1ccc(N2CCOCC2)c(F)c1)N1CCCC1 ZINC000066970223 215099990 /nfs/dbraw/zinc/09/99/90/215099990.db2.gz FNHZKUPKKBZGFT-UHFFFAOYSA-N 1 0 335.423 1.764 50 10 EDCARO COc1ccc(N2CCC([N@@H+]3CCN(C)[C@H](CCO)C3)CC2)cc1 ZINC000104428120 219386566 /nfs/dbraw/zinc/38/65/66/219386566.db2.gz IYVPUYIOLUAHBW-GOSISDBHSA-N 1 0 333.476 1.662 50 10 EDCARO CC(C)NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+](C)C ZINC000013008706 441151337 /nfs/dbraw/zinc/15/13/37/441151337.db2.gz LYCAXPYIQZELFG-KRWDZBQOSA-N 1 0 346.475 1.313 50 10 EDCARO O=C1CN(c2ccc(C[NH2+]C[C@H]3CCCn4ccnc43)cc2)CCN1 ZINC000089787900 441580018 /nfs/dbraw/zinc/58/00/18/441580018.db2.gz ZFKSWWJBEIANMJ-MRXNPFEDSA-N 1 0 339.443 1.487 50 10 EDCARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1cc(C)n(-c2cc(C)ccn2)c1C ZINC000067758774 215206544 /nfs/dbraw/zinc/20/65/44/215206544.db2.gz YTWQUURFWMXOCQ-IRXDYDNUSA-N 1 0 341.459 1.445 50 10 EDCARO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)CCO)C3)CC2)cc1 ZINC000072157780 216046777 /nfs/dbraw/zinc/04/67/77/216046777.db2.gz RFSPSEAHPPRSAK-KRWDZBQOSA-N 1 0 347.459 1.191 50 10 EDCARO Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1cc[nH+]cc1 ZINC000000366339 440815776 /nfs/dbraw/zinc/81/57/76/440815776.db2.gz UDGDUWOPQJFCFU-UHFFFAOYSA-N 1 0 326.381 1.403 50 10 EDCARO CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005340461 440949556 /nfs/dbraw/zinc/94/95/56/440949556.db2.gz SVSMBJDDKSZQKW-INIZCTEOSA-N 1 0 334.464 1.244 50 10 EDCARO CCS(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005098939 276392379 /nfs/dbraw/zinc/39/23/79/276392379.db2.gz KFNSWWGAETUOGI-INIZCTEOSA-N 1 0 325.478 1.829 50 10 EDCARO CCc1nnc2n1C[C@H]([NH2+]Cc1ccc(N3CCOCC3)cc1)CC2 ZINC000097199494 442182239 /nfs/dbraw/zinc/18/22/39/442182239.db2.gz OHSHBBPTLWGCHN-MRXNPFEDSA-N 1 0 341.459 1.782 50 10 EDCARO COCC[N@@H+]1CC[C@@H](CN(C)C(=O)NCc2ccc(O)cc2O)C1 ZINC000534640773 448459164 /nfs/dbraw/zinc/45/91/64/448459164.db2.gz BFQMKINZBFJVAO-ZDUSSCGKSA-N 1 0 337.420 1.208 50 10 EDCARO