smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CN2CC[N@H+](CC(C)(C)C)[C@@H](CCO)C2)c(O)c1 ZINC000022919319 202095437 /nfs/dbraw/zinc/09/54/37/202095437.db2.gz AEPZNFBHDLINQX-INIZCTEOSA-N 1 0 336.476 2.316 50 10 EECARO CN(C)c1ccc([C@@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@@H]2[NH3+])cc1 ZINC000015830367 462964038 /nfs/dbraw/zinc/96/40/38/462964038.db2.gz WXYHLZGFKWPBNJ-SQNIBIBYSA-N 1 0 334.427 2.428 50 10 EECARO CC[NH+]1CCN(Cc2cc(Br)cc(OC)c2O)CC1 ZINC000019634578 202015010 /nfs/dbraw/zinc/01/50/10/202015010.db2.gz QCSGPPPPBNTAFZ-UHFFFAOYSA-N 1 0 329.238 2.301 50 10 EECARO CCC(C)(C)OC[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000023118530 463060834 /nfs/dbraw/zinc/06/08/34/463060834.db2.gz SSJANYMOJCDXAK-KRWDZBQOSA-N 1 0 336.476 2.383 50 10 EECARO COc1cccc(N2CC[NH+](Cc3cc4c(cc3O)OCO4)CC2)c1 ZINC000027495044 463193163 /nfs/dbraw/zinc/19/31/63/463193163.db2.gz PGNURTDLBKCFAI-UHFFFAOYSA-N 1 0 342.395 2.452 50 10 EECARO O=[N+]([O-])c1cccc([C@]2(O)C[N+](c3ccccc3)=C3SCCN32)c1 ZINC000022404148 202084300 /nfs/dbraw/zinc/08/43/00/202084300.db2.gz YCDIURBBJNCJIT-QGZVFWFLSA-N 1 0 342.400 2.375 50 10 EECARO COc1ccc(O)c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 ZINC000005010342 462643947 /nfs/dbraw/zinc/64/39/47/462643947.db2.gz ZWGCJKIISVIQFG-KGLIPLIRSA-N 1 0 326.396 2.182 50 10 EECARO COc1ccc(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(O)c1 ZINC000005010310 462644279 /nfs/dbraw/zinc/64/42/79/462644279.db2.gz XTHWRCOKGCXENW-HIFRSBDPSA-N 1 0 326.396 2.182 50 10 EECARO O[C@H]1CCCN(c2ncccc2C[NH2+]Cc2ccc3c(c2)CCO3)C1 ZINC000015077625 1226512798 /nfs/dbraw/zinc/51/27/98/1226512798.db2.gz ZKQKUNYFQXFPQD-SFHVURJKSA-N 1 0 339.439 2.267 50 10 EECARO COc1ccc(O)c(C[N@@H+]2CCN(CC=C(C)C)[C@H](CCO)C2)c1 ZINC000104477221 463415075 /nfs/dbraw/zinc/41/50/75/463415075.db2.gz DUVDNPNDGSAEHD-QGZVFWFLSA-N 1 0 334.460 2.236 50 10 EECARO COc1ccc(N2CCC([NH2+][C@@H]3CC=CC[C@H]3C(N)=O)CC2)cc1 ZINC000534590205 468267037 /nfs/dbraw/zinc/26/70/37/468267037.db2.gz CSVHVQRZFJZIHQ-QZTJIDSGSA-N 1 0 329.444 2.074 50 10 EECARO C[C@@H](Cc1ccc2c(c1)OCO2)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1 ZINC000001704227 209783625 /nfs/dbraw/zinc/78/36/25/209783625.db2.gz LUMAEVHDZXIGEP-MEDUHNTESA-N 1 0 331.368 2.081 50 10 world EECARO c1ccc2c(c1)OC[C@@H](C[NH2+]Cc1ccc(N3CCOCC3)cc1)O2 ZINC000012543930 462855404 /nfs/dbraw/zinc/85/54/04/462855404.db2.gz NEIYIHHYDSJTBO-GOSISDBHSA-N 1 0 340.423 2.453 50 10 EECARO CCN(CC)c1ccc(C[NH+]2CCN(c3ncccn3)CC2)c(O)c1 ZINC000023281584 463063829 /nfs/dbraw/zinc/06/38/29/463063829.db2.gz PMIFZRBCPTYPAQ-UHFFFAOYSA-N 1 0 341.459 2.351 50 10 EECARO CCOc1cccc(CN2CC[N@H+](CC(C)C)[C@@H](CCO)C2)c1O ZINC000019788848 212066355 /nfs/dbraw/zinc/06/63/55/212066355.db2.gz JGBDKMSVLMXOBO-KRWDZBQOSA-N 1 0 336.476 2.316 50 10 EECARO COc1cc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc(OC)c1OC ZINC000004044269 286248253 /nfs/dbraw/zinc/24/82/53/286248253.db2.gz FLBYWUCSQUTDBU-QGZVFWFLSA-N 1 0 331.368 2.359 50 10 biogenic EECARO COc1cc(C[N@H+]2[C@@H]3CC[C@H]2CN(C)C(=O)C3)ccc1N1CCCC1 ZINC000067910194 215248978 /nfs/dbraw/zinc/24/89/78/215248978.db2.gz CAQIGGCLENLVOB-SJORKVTESA-N 1 0 343.471 2.491 50 10 EECARO COc1ccc(O)c(CN2CC[N@H+](C3CCCC3)[C@H](CCO)C2)c1 ZINC000039466822 213238253 /nfs/dbraw/zinc/23/82/53/213238253.db2.gz JJCAFPCGUMJGQR-QGZVFWFLSA-N 1 0 334.460 2.212 50 10 EECARO CN(C)c1ccc([C@@H]2Nc3ncnn3[C@H](c3ccccc3)[C@@H]2[NH3+])cc1 ZINC000015830371 276803903 /nfs/dbraw/zinc/80/39/03/276803903.db2.gz WXYHLZGFKWPBNJ-FGTMMUONSA-N 1 0 334.427 2.428 50 10 EECARO C[NH+]1CCN(c2ccc(CNC(=O)Cc3ccc(F)cc3)cc2)CC1 ZINC000049740639 462975849 /nfs/dbraw/zinc/97/58/49/462975849.db2.gz UCWUBDDGOUINKS-UHFFFAOYSA-N 1 0 341.430 2.436 50 10 EECARO C[C@@H]([NH2+]C1CCN(c2ccc3c(c2)OCO3)CC1)c1cnn(C)c1 ZINC000584889982 468956026 /nfs/dbraw/zinc/95/60/26/468956026.db2.gz GHIMPNLCYFJRCZ-CYBMUJFWSA-N 1 0 328.416 2.468 50 10 EECARO CCOC(=O)N1CCC([NH+]2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000000757788 1220862064 /nfs/dbraw/zinc/86/20/64/1220862064.db2.gz LHKKRXUSZZMBGE-UHFFFAOYSA-N 1 0 347.459 2.438 50 10 EECARO O=C(NCC[NH2+]Cc1cc(Br)ccc1O)c1ccco1 ZINC000004715619 210257987 /nfs/dbraw/zinc/25/79/87/210257987.db2.gz QZLJNVOFKPGIRQ-UHFFFAOYSA-N 1 0 339.189 2.267 50 10 EECARO O=[N+]([O-])c1cccc([C@@]2(O)C[N+](c3ccccc3)=C3SCCN32)c1 ZINC000022404150 212295394 /nfs/dbraw/zinc/29/53/94/212295394.db2.gz YCDIURBBJNCJIT-KRWDZBQOSA-N 1 0 342.400 2.375 50 10 EECARO Cc1cnc(C)c(-c2ccc(O)c(C[NH+]3CCC(C(N)=O)CC3)c2)n1 ZINC000012002707 211278155 /nfs/dbraw/zinc/27/81/55/211278155.db2.gz KTFWBXFUYKCFNQ-UHFFFAOYSA-N 1 0 340.427 2.163 50 10 EECARO CN1CCNC(=O)C12CC[NH+](Cc1cc(C(C)(C)C)ccc1O)CC2 ZINC000067675070 215180658 /nfs/dbraw/zinc/18/06/58/215180658.db2.gz TXAOOKNJQOMCKH-UHFFFAOYSA-N 1 0 345.487 2.086 50 10 EECARO O[C@@]1(CNCc2ccc3c(c2)CCCO3)CCC[N@@H+]2CCCC[C@@H]21 ZINC000063855377 462678692 /nfs/dbraw/zinc/67/86/92/462678692.db2.gz GODCAQKAFYHVBL-WOJBJXKFSA-N 1 0 330.472 2.481 50 10 EECARO C[C@H](Cc1ccc2c(c1)OCO2)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1 ZINC000001704228 462584671 /nfs/dbraw/zinc/58/46/71/462584671.db2.gz LUMAEVHDZXIGEP-BDJLRTHQSA-N 1 0 331.368 2.081 50 10 world EECARO CCCn1cnnc1C[NH2+]C1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000067846886 463057299 /nfs/dbraw/zinc/05/72/99/463057299.db2.gz FHUITHGXVQJCDQ-UHFFFAOYSA-N 1 0 343.431 2.175 50 10 EECARO COc1ccc(N2CCN(C(=O)CC[N@@H+]3CCC[C@H](C)C3)CC2)cc1 ZINC000019745245 463021167 /nfs/dbraw/zinc/02/11/67/463021167.db2.gz KROGFBCKNGULDU-KRWDZBQOSA-N 1 0 345.487 2.466 50 10 EECARO COc1c(C[NH2+][C@H](C)c2ccc(N3CCOCC3)cc2)c(C)nn1C ZINC000058328964 463578260 /nfs/dbraw/zinc/57/82/60/463578260.db2.gz ICMNDNWVIYGQNL-CQSZACIVSA-N 1 0 344.459 2.425 50 10 EECARO CC1(C)[C@@]2(C)CC[C@]1(C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)C(=O)C2=O ZINC000001777740 281463358 /nfs/dbraw/zinc/46/33/58/281463358.db2.gz XGIZGPPIDPEERR-VQTJNVASSA-N 1 0 348.487 2.376 50 10 EECARO COc1c2c(cc3c1[C@@H](c1ccc(O)cc1O)[N@H+](C)CC3)OCO2 ZINC000000526567 277365612 /nfs/dbraw/zinc/36/56/12/277365612.db2.gz ZINQKEBNSHWKFP-MRXNPFEDSA-N 1 0 329.352 2.412 50 10 biogenic EECARO O=C1OC[C@H]2C[N@@H+](C3CCN(c4ccc5c(c4)CCC5)CC3)CCN12 ZINC001506407452 1114598348 /nfs/dbraw/zinc/59/83/48/1114598348.db2.gz WAZGUAOEXTUWKT-LJQANCHMSA-N 1 0 341.455 2.281 50 10 EECARO COc1ccc(N2CCN(C(=O)CC[N@@H+]3CCC[C@@H](C)C3)CC2)cc1 ZINC000019745243 463021087 /nfs/dbraw/zinc/02/10/87/463021087.db2.gz KROGFBCKNGULDU-QGZVFWFLSA-N 1 0 345.487 2.466 50 10 EECARO CCOC(=O)c1c(C)n(C)c2ccc(O)c(C[NH+]3CCN(C)CC3)c21 ZINC000019530704 201369445 /nfs/dbraw/zinc/36/94/45/201369445.db2.gz HJZRMYRSMHLBMM-UHFFFAOYSA-N 1 0 345.443 2.116 50 10 EECARO C[N@H+](CCN1CCOCC1)C1CCN(c2ccc3c(c2)CCC3)CC1 ZINC001506417803 1114601393 /nfs/dbraw/zinc/60/13/93/1114601393.db2.gz LJYRAPSUTGPAJC-UHFFFAOYSA-N 1 0 343.515 2.408 50 10 EECARO C[NH+]1CCN(c2ccc(CNC(=O)COc3ccccc3)cc2)CC1 ZINC000049740644 462976050 /nfs/dbraw/zinc/97/60/50/462976050.db2.gz POWLILFGCGNQRN-UHFFFAOYSA-N 1 0 339.439 2.134 50 10 EECARO OCC[C@@H]1C[N@H+](Cc2ccccc2O)CCN1Cc1ccccc1 ZINC000019731118 202016146 /nfs/dbraw/zinc/01/61/46/202016146.db2.gz QBIKEANVAXQMQK-LJQANCHMSA-N 1 0 326.440 2.461 50 10 EECARO Cc1cc(C(=O)N2CC[C@@](O)(C[NH+](C)C)C2)c(C)n1-c1ccccc1 ZINC000216075223 241163977 /nfs/dbraw/zinc/16/39/77/241163977.db2.gz LXJOEVPHGIDGDV-HXUWFJFHSA-N 1 0 341.455 2.233 50 10 EECARO COc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000004362571 462631611 /nfs/dbraw/zinc/63/16/11/462631611.db2.gz RGAVCKHVJIJMJH-UHFFFAOYSA-N 1 0 339.439 2.377 50 10 EECARO COc1cccc(O)c1CN1CC[N@H+](CCC(C)C)[C@H](CCO)C1 ZINC000104376919 278018388 /nfs/dbraw/zinc/01/83/88/278018388.db2.gz ZCVYNYYJHMEAII-MRXNPFEDSA-N 1 0 336.476 2.316 50 10 EECARO CN(C)c1ccc([C@@H](CNC(=O)C(C)(C)C)N2CC[NH+](C)CC2)cc1 ZINC000022417440 202085787 /nfs/dbraw/zinc/08/57/87/202085787.db2.gz MMYDQHJTUHYOGO-GOSISDBHSA-N 1 0 346.519 2.203 50 10 EECARO COc1ccc(N2CC[NH+](C[C@@H](O)COC3CCCC3)CC2)cc1 ZINC000012419949 207143023 /nfs/dbraw/zinc/14/30/23/207143023.db2.gz BETVKLDQMHZJQI-QGZVFWFLSA-N 1 0 334.460 2.137 50 10 EECARO COc1cccc(CN2CC[N@H+](CCC(C)C)[C@@H](CCO)C2)c1O ZINC000019739595 202018611 /nfs/dbraw/zinc/01/86/11/202018611.db2.gz DFAJVUGBINHRSV-KRWDZBQOSA-N 1 0 336.476 2.316 50 10 EECARO COc1ccccc1N1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000003348527 462616747 /nfs/dbraw/zinc/61/67/47/462616747.db2.gz VPFFELAIQVYSLW-UHFFFAOYSA-N 1 0 342.395 2.452 50 10 EECARO CC(C)(O)c1cn(C[C@@H]2CCC[N@H+](Cc3cc(F)ccc3O)C2)nn1 ZINC000019228739 1229225425 /nfs/dbraw/zinc/22/54/25/1229225425.db2.gz DYEOILSKTJFAFX-CYBMUJFWSA-N 1 0 348.422 2.262 50 10 EECARO CN(C)c1ccc([C@@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@H]2[NH3+])cc1 ZINC000035337506 282294826 /nfs/dbraw/zinc/29/48/26/282294826.db2.gz WXYHLZGFKWPBNJ-BZSNNMDCSA-N 1 0 334.427 2.428 50 10 EECARO CS(=O)(=O)N1CCC[N@H+](Cc2c(O)ccc3ccccc32)CC1 ZINC000027085804 202151668 /nfs/dbraw/zinc/15/16/68/202151668.db2.gz YSOSYRYEGPHFLE-UHFFFAOYSA-N 1 0 334.441 2.013 50 10 EECARO CCN(CC)c1ccc(C[NH2+]CCCSc2nnnn2C)cc1 ZINC000004973809 201630351 /nfs/dbraw/zinc/63/03/51/201630351.db2.gz LSBGIAJFOJBFCU-UHFFFAOYSA-N 1 0 334.493 2.328 50 10 EECARO c1cncc(NCC[NH2+]C2CCN(c3ccc4c(c3)OCO4)CC2)c1 ZINC000067871788 463061484 /nfs/dbraw/zinc/06/14/84/463061484.db2.gz AJHMMLZOFVFMNS-UHFFFAOYSA-N 1 0 340.427 2.481 50 10 EECARO OCc1cc(N2CCN(Cc3cc(Cl)ccc3O)CC2)cc[nH+]1 ZINC000065395578 462764160 /nfs/dbraw/zinc/76/41/60/462764160.db2.gz JAVVWEBUVLONSC-UHFFFAOYSA-N 1 0 333.819 2.255 50 10 EECARO c1ccc2c(c1)OC[C@H](C[NH2+]Cc1ccc(N3CCOCC3)cc1)O2 ZINC000012543931 462855792 /nfs/dbraw/zinc/85/57/92/462855792.db2.gz NEIYIHHYDSJTBO-SFHVURJKSA-N 1 0 340.423 2.453 50 10 EECARO [NH2+]=C1Nc2nc3ccccc3n2[C@H](c2cc(O)c(O)c(Cl)c2)N1 ZINC000007128033 258052916 /nfs/dbraw/zinc/05/29/16/258052916.db2.gz DZQFPRGMSDXFTN-CYBMUJFWSA-N 1 0 329.747 2.197 50 10 EECARO COc1ccc(-n2c(C)nc3ccc(O)c(C[NH+](C)C)c3c2=O)cc1 ZINC000020426701 212127963 /nfs/dbraw/zinc/12/79/63/212127963.db2.gz VUFXYGPRIXSZOK-UHFFFAOYSA-N 1 0 339.395 2.470 50 10 EECARO O=[N+]([O-])c1ccc([C@@]2(O)C[N+](c3ccccc3)=C3SCCN32)cc1 ZINC000015953395 462966509 /nfs/dbraw/zinc/96/65/09/462966509.db2.gz XBWZJNDSSGQLNC-KRWDZBQOSA-N 1 0 342.400 2.375 50 10 EECARO CSCC[C@@H](CO)[NH2+]C1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000952990540 796161999 /nfs/dbraw/zinc/16/19/99/796161999.db2.gz WXBBWYRYHSKNJB-AWEZNQCLSA-N 1 0 338.473 2.088 50 10 EECARO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2cc(O)c(O)c(Cl)c2)N1 ZINC000007128040 258052921 /nfs/dbraw/zinc/05/29/21/258052921.db2.gz DZQFPRGMSDXFTN-ZDUSSCGKSA-N 1 0 329.747 2.197 50 10 EECARO CCOC(=O)c1c(C)n(C)c2cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c21 ZINC000000190254 462546294 /nfs/dbraw/zinc/54/62/94/462546294.db2.gz VYZXMUOOBVQICC-UHFFFAOYSA-N 1 0 347.459 2.492 50 10 EECARO O=S1(=O)CCC([NH2+]C2CCN(c3ccc4c(c3)CCC4)CC2)CC1 ZINC001506399550 1114596021 /nfs/dbraw/zinc/59/60/21/1114596021.db2.gz HLLXJNHXYXPXOT-UHFFFAOYSA-N 1 0 348.512 2.311 50 10 EECARO CNc1cc(N2CCC[C@H]2C[NH2+]Cc2ccc3c(c2)CCO3)ncn1 ZINC000109070237 533053262 /nfs/dbraw/zinc/05/32/62/533053262.db2.gz IUYWWAZFEXXZIH-INIZCTEOSA-N 1 0 339.443 2.212 50 10 EECARO C[C@@H](Cc1ccc2c(c1)OCO2)[NH2+]C[C@H](O)c1ccc(O)c(O)c1 ZINC000000000677 462540080 /nfs/dbraw/zinc/54/00/80/462540080.db2.gz LUMAEVHDZXIGEP-ZBEGNZNMSA-N 1 0 331.368 2.081 50 10 world EECARO COc1cccc(O)c1CN1CC[N@H+](C2CCCC2)[C@@H](CCO)C1 ZINC000019225395 212007633 /nfs/dbraw/zinc/00/76/33/212007633.db2.gz ISQUBAPKNGJZQD-INIZCTEOSA-N 1 0 334.460 2.212 50 10 EECARO CN1CC[NH+]([C@@H](c2ccccc2)c2cc3c(cc2O)OCO3)CC1 ZINC000020746139 212168271 /nfs/dbraw/zinc/16/82/71/212168271.db2.gz YMPUCFJIGUUPLM-IBGZPJMESA-N 1 0 326.396 2.458 50 10 EECARO CCC(C)(C)OC[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000023118532 463061320 /nfs/dbraw/zinc/06/13/20/463061320.db2.gz SSJANYMOJCDXAK-QGZVFWFLSA-N 1 0 336.476 2.383 50 10 EECARO OCC[C@H]1C[N@H+](Cc2ccccc2O)CCN1Cc1ccccc1 ZINC000019731120 212058567 /nfs/dbraw/zinc/05/85/67/212058567.db2.gz QBIKEANVAXQMQK-IBGZPJMESA-N 1 0 326.440 2.461 50 10 EECARO COc1cc(C[NH+]2CCC3(CNC(=O)C3)CC2)ccc1N1CCCC1 ZINC000065375107 462760170 /nfs/dbraw/zinc/76/01/70/462760170.db2.gz YPCSRRMFGNRKCH-UHFFFAOYSA-N 1 0 343.471 2.398 50 10 EECARO CN(C)c1ccc([C@H](CNC(=O)C(C)(C)C)N2CC[NH+](C)CC2)cc1 ZINC000022417438 282294878 /nfs/dbraw/zinc/29/48/78/282294878.db2.gz MMYDQHJTUHYOGO-SFHVURJKSA-N 1 0 346.519 2.203 50 10 EECARO COc1ccc(N2CCC([N@H+](C)C[C@H](C)N3CCOCC3)CC2)cc1 ZINC000952987007 796154245 /nfs/dbraw/zinc/15/42/45/796154245.db2.gz IGNLOKSHZDLHHK-KRWDZBQOSA-N 1 0 347.503 2.317 50 10 EECARO Oc1ccc(N2CC[NH+](Cc3cc4c(cc3O)OCO4)CC2)cc1 ZINC000028940767 463237343 /nfs/dbraw/zinc/23/73/43/463237343.db2.gz UETAHZPSUNNSEI-UHFFFAOYSA-N 1 0 328.368 2.149 50 10 EECARO COc1ccc(N2CC[N@H+](CC(C)(C)N3CCOCC3)[C@H](C)C2)cc1 ZINC000072165790 203179595 /nfs/dbraw/zinc/17/95/95/203179595.db2.gz DFVCJZMCDLQJJR-QGZVFWFLSA-N 1 0 347.503 2.317 50 10 EECARO COc1cccc(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1O ZINC000005010356 210360186 /nfs/dbraw/zinc/36/01/86/210360186.db2.gz BUHWRFZWBUVJHV-HIFRSBDPSA-N 1 0 326.396 2.182 50 10 EECARO Cc1cc(C(=O)N2CC[C@](O)(C[NH+](C)C)C2)c(C)n1-c1ccccc1 ZINC000216075182 241164519 /nfs/dbraw/zinc/16/45/19/241164519.db2.gz LXJOEVPHGIDGDV-FQEVSTJZSA-N 1 0 341.455 2.233 50 10 EECARO C[C@H](Cn1cncn1)[NH2+]C1CCN(c2ccc3c(c2)CCC3)CC1 ZINC001506427643 1114603948 /nfs/dbraw/zinc/60/39/48/1114603948.db2.gz RMIIJWUPZXVPSM-OAHLLOKOSA-N 1 0 325.460 2.414 50 10 EECARO C[C@H]([NH2+]C1CCN(c2ccc3c(c2)OCO3)CC1)c1cnn(C)c1 ZINC000584889983 468956544 /nfs/dbraw/zinc/95/65/44/468956544.db2.gz GHIMPNLCYFJRCZ-ZDUSSCGKSA-N 1 0 328.416 2.468 50 10 EECARO COCc1cc(C[NH2+]C2CCN(c3ccc4c(c3)OCO4)CC2)[nH]n1 ZINC001506415434 1114600760 /nfs/dbraw/zinc/60/07/60/1114600760.db2.gz BQZDTIADADAIEQ-UHFFFAOYSA-N 1 0 344.415 2.043 50 10 EECARO CC(NCCc1c[nH]cn1)=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000100422692 219099035 /nfs/dbraw/zinc/09/90/35/219099035.db2.gz KCXKFLQLYARUFE-WJDWOHSUSA-N 1 0 327.363 2.378 50 10 EECARO COc1ccc(N2CCN(C(=O)CC3CC[NH+](C)CC3)CC2)cc1 ZINC000072437094 216232500 /nfs/dbraw/zinc/23/25/00/216232500.db2.gz UAIFBABQNKCVIO-UHFFFAOYSA-N 1 0 331.460 2.076 50 10 EECARO COc1ccc(N2CCC([N@@H+]3CC[C@@]4(C3)CCCNC4=O)CC2)cc1 ZINC000091574277 218023599 /nfs/dbraw/zinc/02/35/99/218023599.db2.gz CZCOGNUYDAXIHL-HXUWFJFHSA-N 1 0 343.471 2.266 50 10 EECARO COc1cccc(-c2ccc(O)c(C[NH+]3CCN(C(C)=O)CC3)c2)n1 ZINC000020137022 212105041 /nfs/dbraw/zinc/10/50/41/212105041.db2.gz AIHIXLVTRZQHPI-UHFFFAOYSA-N 1 0 341.411 2.127 50 10 EECARO c1cc(N2CCC(N3CC[C@H]4CC[C@@H](C3)[NH2+]4)CC2)cc2c1OCO2 ZINC000065398104 462764340 /nfs/dbraw/zinc/76/43/40/462764340.db2.gz OKYPCRNZKPJIAP-CABCVRRESA-N 1 0 329.444 2.210 50 10 EECARO Cc1nn(C)c(N(C)C)c1C[NH2+]Cc1ccc2c(c1)CCCN2C ZINC000065563878 462798512 /nfs/dbraw/zinc/79/85/12/462798512.db2.gz GNERDEONIXMUJF-UHFFFAOYSA-N 1 0 327.476 2.467 50 10 EECARO COc1ccc(CN2CC[N@H+](CC(C)(C)C)[C@H](CCO)C2)c(O)c1 ZINC000104413972 219384879 /nfs/dbraw/zinc/38/48/79/219384879.db2.gz AEPZNFBHDLINQX-MRXNPFEDSA-N 1 0 336.476 2.316 50 10 EECARO CN(C)c1ccc([C@@H]2Nc3ncnn3[C@H](c3ccccc3)[C@H]2[NH3+])cc1 ZINC000101032297 219114800 /nfs/dbraw/zinc/11/48/00/219114800.db2.gz WXYHLZGFKWPBNJ-OKZBNKHCSA-N 1 0 334.427 2.428 50 10 EECARO C[NH+](C)CCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000003954588 210096447 /nfs/dbraw/zinc/09/64/47/210096447.db2.gz PCIUVTQUMJMKAU-UHFFFAOYSA-N 1 0 340.379 2.237 50 10 in-vitro EECARO CN1CC[NH+]([C@H](c2ccccc2)c2cc3c(cc2O)OCO3)CC1 ZINC000020746140 212168322 /nfs/dbraw/zinc/16/83/22/212168322.db2.gz YMPUCFJIGUUPLM-LJQANCHMSA-N 1 0 326.396 2.458 50 10 EECARO COc1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)C[N+]#N)c1 ZINC000006316354 539327294 /nfs/dbraw/zinc/32/72/94/539327294.db2.gz BKGBPJWSGDOCGM-UHFFFAOYSA-N 1 0 345.380 2.288 50 10 EECARO CCOc1cccc(CN2CC[N@H+](CC(C)C)[C@H](CCO)C2)c1O ZINC000039478276 213237559 /nfs/dbraw/zinc/23/75/59/213237559.db2.gz JGBDKMSVLMXOBO-QGZVFWFLSA-N 1 0 336.476 2.316 50 10 EECARO COc1cccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000049740631 462975972 /nfs/dbraw/zinc/97/59/72/462975972.db2.gz LBVBBWSGJAISHY-UHFFFAOYSA-N 1 0 339.439 2.377 50 10 EECARO COc1ccc(CN2CC[N@H+](C3CCCC3)[C@@H](CCO)C2)c(O)c1 ZINC000020205343 212111132 /nfs/dbraw/zinc/11/11/32/212111132.db2.gz RHGJVQRXPLJLPV-KRWDZBQOSA-N 1 0 334.460 2.212 50 10 EECARO COc1cccc(CN2CC[N@H+](C3CCCC3)[C@H](CCO)C2)c1O ZINC000039388490 213236379 /nfs/dbraw/zinc/23/63/79/213236379.db2.gz DIHYDHGEAXZCDS-QGZVFWFLSA-N 1 0 334.460 2.212 50 10 EECARO CC(C)NC(=O)CN1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000023248999 212363339 /nfs/dbraw/zinc/36/33/39/212363339.db2.gz BFGHLQIUMYOBQO-UHFFFAOYSA-N 1 0 341.455 2.188 50 10 EECARO COc1c(C[NH2+][C@@H](C)c2ccc(N3CCOCC3)cc2)c(C)nn1C ZINC000058328963 463578420 /nfs/dbraw/zinc/57/84/20/463578420.db2.gz ICMNDNWVIYGQNL-AWEZNQCLSA-N 1 0 344.459 2.425 50 10 EECARO COc1cccc(O)c1CN1CC[N@H+](C2CCCC2)[C@H](CCO)C1 ZINC000039446851 213236412 /nfs/dbraw/zinc/23/64/12/213236412.db2.gz ISQUBAPKNGJZQD-MRXNPFEDSA-N 1 0 334.460 2.212 50 10 EECARO COc1ccc(/C=C2/SC(N3CC[N@@H+]4CCC[C@H]4C3)=NC2=O)cc1 ZINC000020607850 212153510 /nfs/dbraw/zinc/15/35/10/212153510.db2.gz OVMYBDWIJQBSBL-LUYJPIOASA-N 1 0 343.452 2.446 50 10 EECARO COc1cccc(CN2CC[N@H+](CCC(C)C)[C@H](CCO)C2)c1O ZINC000104308431 219373261 /nfs/dbraw/zinc/37/32/61/219373261.db2.gz DFAJVUGBINHRSV-QGZVFWFLSA-N 1 0 336.476 2.316 50 10 EECARO COc1ccc(N2CCC([N@@H+]3CC[C@]4(C3)CCCNC4=O)CC2)cc1 ZINC000091574278 274113307 /nfs/dbraw/zinc/11/33/07/274113307.db2.gz CZCOGNUYDAXIHL-FQEVSTJZSA-N 1 0 343.471 2.266 50 10 EECARO CNC(=O)c1ccc(C[N@H+](C)Cc2cc3c(cc2O)OCO3)cc1 ZINC000008188481 462771746 /nfs/dbraw/zinc/77/17/46/462771746.db2.gz OFOWJQLSXBGRIT-UHFFFAOYSA-N 1 0 328.368 2.113 50 10 EECARO c1cc(N2CCC([NH2+]CCN3CCOCC3)CC2)cc2c1CCC2 ZINC000952967685 796131004 /nfs/dbraw/zinc/13/10/04/796131004.db2.gz CSCFRQRMDQFYDG-UHFFFAOYSA-N 1 0 329.488 2.066 50 10 EECARO O=C1OC[C@@H]2C[N@@H+](C3CCN(c4ccc5c(c4)CCC5)CC3)CCN12 ZINC001506407449 1114598007 /nfs/dbraw/zinc/59/80/07/1114598007.db2.gz WAZGUAOEXTUWKT-IBGZPJMESA-N 1 0 341.455 2.281 50 10 EECARO COc1cccc(O)c1CN1CC[N@H+](CCC(C)C)[C@@H](CCO)C1 ZINC000020774017 212169287 /nfs/dbraw/zinc/16/92/87/212169287.db2.gz ZCVYNYYJHMEAII-INIZCTEOSA-N 1 0 336.476 2.316 50 10 EECARO COc1ccc(N2CCC([N@@H+]3C[C@H]4CC[C@@H](C3)C(=O)N4C)CC2)cc1 ZINC000072481203 216261770 /nfs/dbraw/zinc/26/17/70/216261770.db2.gz PVEYKJZLUWGEQU-MAUKXSAKSA-N 1 0 343.471 2.217 50 10 EECARO O[C@@H]1CCCN(c2ncccc2C[NH2+]Cc2ccc3c(c2)CCO3)C1 ZINC000015077623 1226512995 /nfs/dbraw/zinc/51/29/95/1226512995.db2.gz ZKQKUNYFQXFPQD-GOSISDBHSA-N 1 0 339.439 2.267 50 10 EECARO COC[C@@H]1[C@H]([NH2+]C2CCN(c3ccc(OC)cc3)CC2)[C@@H]2CCO[C@H]12 ZINC000223269501 464139517 /nfs/dbraw/zinc/13/95/17/464139517.db2.gz ZTGPVBVBEYSOTN-NMLBUPMWSA-N 1 0 346.471 2.304 50 10 EECARO C[C@H](Cc1ccc2c(c1)OCO2)[NH2+]C[C@H](O)c1ccc(O)c(O)c1 ZINC000001704226 462585520 /nfs/dbraw/zinc/58/55/20/462585520.db2.gz LUMAEVHDZXIGEP-BZNIZROVSA-N 1 0 331.368 2.081 50 10 world EECARO COc1ccc(O)c(C[N@@H+]2CCN(CC=C(C)C)[C@@H](CCO)C2)c1 ZINC000023360171 202103308 /nfs/dbraw/zinc/10/33/08/202103308.db2.gz DUVDNPNDGSAEHD-KRWDZBQOSA-N 1 0 334.460 2.236 50 10 EECARO CNc1cc(N2CCC[C@@H]2C[NH2+]Cc2ccc3c(c2)CCO3)ncn1 ZINC000109070235 533050214 /nfs/dbraw/zinc/05/02/14/533050214.db2.gz IUYWWAZFEXXZIH-MRXNPFEDSA-N 1 0 339.443 2.212 50 10 EECARO c1cc(N2CCC([NH2+]Cc3nnc4n3CCC4)CC2)cc2c1CCC2 ZINC001506396108 1114595245 /nfs/dbraw/zinc/59/52/45/1114595245.db2.gz CBQBEBZQGACZDD-UHFFFAOYSA-N 1 0 337.471 2.472 50 10 EECARO C[NH+]1CCN(CN2C(=O)/C(=C/c3ccccc3)SC2=S)CC1 ZINC000334161283 258016082 /nfs/dbraw/zinc/01/60/82/258016082.db2.gz YBDDQHNRBVTPAQ-KAMYIIQDSA-N 1 0 333.482 2.093 50 10 EECARO COc1cccc(C[NH+]2CCN(c3nc(C)cnc3C)CC2)c1O ZINC000065506815 462784608 /nfs/dbraw/zinc/78/46/08/462784608.db2.gz CDTAACFFIXXEBL-UHFFFAOYSA-N 1 0 328.416 2.130 50 10 EECARO COc1ccc(N2CC[N@H+](CC(C)(C)N3CCOCC3)[C@@H](C)C2)cc1 ZINC000072165791 286325490 /nfs/dbraw/zinc/32/54/90/286325490.db2.gz DFVCJZMCDLQJJR-KRWDZBQOSA-N 1 0 347.503 2.317 50 10 EECARO COc1cccc(C[N@@H+]2CCCN(C(=O)c3ccco3)CC2)c1O ZINC000065454458 462773491 /nfs/dbraw/zinc/77/34/91/462773491.db2.gz OTPWQHXLWPCXCT-UHFFFAOYSA-N 1 0 330.384 2.342 50 10 EECARO COc1ccc(/C=C2/SC(N3CC[N@@H+]4CCC[C@@H]4C3)=NC2=O)cc1 ZINC000020607849 277399211 /nfs/dbraw/zinc/39/92/11/277399211.db2.gz OVMYBDWIJQBSBL-DSQDWWTGSA-N 1 0 343.452 2.446 50 10 EECARO O=[N+]([O-])c1ccc([C@]2(O)C[N+](c3ccccc3)=C3SCCN32)cc1 ZINC000015953394 462966533 /nfs/dbraw/zinc/96/65/33/462966533.db2.gz XBWZJNDSSGQLNC-QGZVFWFLSA-N 1 0 342.400 2.375 50 10 EECARO CC(C)(O)c1cn(C[C@H]2CCC[N@H+](Cc3cc(F)ccc3O)C2)nn1 ZINC000019228741 1229225587 /nfs/dbraw/zinc/22/55/87/1229225587.db2.gz DYEOILSKTJFAFX-ZDUSSCGKSA-N 1 0 348.422 2.262 50 10 EECARO Nc1nnc(CC[NH2+]C2CCN(c3ccc4c(c3)CCC4)CC2)s1 ZINC001506419034 1114601406 /nfs/dbraw/zinc/60/14/06/1114601406.db2.gz MHLFUNJESMXNQS-UHFFFAOYSA-N 1 0 343.500 2.410 50 10 EECARO COc1ccc(CN2CC[N@H+](C3CCCC3)[C@H](CCO)C2)c(O)c1 ZINC000039364645 213233760 /nfs/dbraw/zinc/23/37/60/213233760.db2.gz RHGJVQRXPLJLPV-QGZVFWFLSA-N 1 0 334.460 2.212 50 10 EECARO Oc1ccccc1C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000019361761 212021508 /nfs/dbraw/zinc/02/15/08/212021508.db2.gz ZNKNJBJHJRDTLH-UHFFFAOYSA-N 1 0 326.396 2.439 50 10 EECARO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccccc3)CC2)cc1 ZINC000020294778 463025321 /nfs/dbraw/zinc/02/53/21/463025321.db2.gz ZNKPGVIGPRQBRP-GOSISDBHSA-N 1 0 342.439 2.257 50 10 EECARO C[C@@H](Cn1cncn1)[NH2+]C1CCN(c2ccc3c(c2)CCC3)CC1 ZINC001506427639 1114603984 /nfs/dbraw/zinc/60/39/84/1114603984.db2.gz RMIIJWUPZXVPSM-HNNXBMFYSA-N 1 0 325.460 2.414 50 10 EECARO C[N@@H+](Cc1ccc(C(N)=O)cc1)Cc1ccc(N2CCOCC2)cc1 ZINC000011193317 462829263 /nfs/dbraw/zinc/82/92/63/462829263.db2.gz IKJJOCVBDNOXIX-UHFFFAOYSA-N 1 0 339.439 2.254 50 10 EECARO COc1ccc(O)c(CN2CC[N@H+](C3CCCC3)[C@@H](CCO)C2)c1 ZINC000019771014 212063369 /nfs/dbraw/zinc/06/33/69/212063369.db2.gz JJCAFPCGUMJGQR-KRWDZBQOSA-N 1 0 334.460 2.212 50 10 EECARO COc1cccc(C[NH+]2CCN(Cc3ncccc3C)CC2)c1O ZINC000065494596 462781299 /nfs/dbraw/zinc/78/12/99/462781299.db2.gz UAYUFCSGVCMSIL-UHFFFAOYSA-N 1 0 327.428 2.422 50 10 EECARO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccccc3)CC2)cc1 ZINC000020294781 463025278 /nfs/dbraw/zinc/02/52/78/463025278.db2.gz ZNKPGVIGPRQBRP-SFHVURJKSA-N 1 0 342.439 2.257 50 10 EECARO CCOC(=O)c1c(C)n(CC(=O)OC)c2ccc(O)c(C[NH+](C)C)c21 ZINC000004708408 210254225 /nfs/dbraw/zinc/25/42/25/210254225.db2.gz KGARRLVCJFFBLD-UHFFFAOYSA-N 1 0 348.399 2.067 50 10 EECARO COc1cc(Br)cc(CN2CCC[N@H+](C)CC2)c1O ZINC000022586645 212308187 /nfs/dbraw/zinc/30/81/87/212308187.db2.gz CVXKNTVUZQIENN-UHFFFAOYSA-N 1 0 329.238 2.301 50 10 EECARO CO[C@@H]1CC[NH2+]C[C@@H]1NC1CCN(c2ccc3c(c2)CCC3)CC1 ZINC001506407841 1114598077 /nfs/dbraw/zinc/59/80/77/1114598077.db2.gz UWHYXRCECXDPLD-VQTJNVASSA-N 1 0 329.488 2.111 50 10 EECARO COc1cccc(CN2CC[N@H+](C3CCCC3)[C@@H](CCO)C2)c1O ZINC000020599399 212151415 /nfs/dbraw/zinc/15/14/15/212151415.db2.gz DIHYDHGEAXZCDS-KRWDZBQOSA-N 1 0 334.460 2.212 50 10 EECARO Oc1ccc(Br)cc1C[NH+]1CCC2(CC1)OCCO2 ZINC000012428443 211377186 /nfs/dbraw/zinc/37/71/86/211377186.db2.gz DYNASVCLZGLZCG-UHFFFAOYSA-N 1 0 328.206 2.494 50 10 EECARO C[NH+](C)CCCN(CCC[NH+](C)C)Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000002498610 462593857 /nfs/dbraw/zinc/59/38/57/462593857.db2.gz HHKFRCAXNWAOGW-UHFFFAOYSA-N 1 0 338.452 2.006 50 10 EECARO C[NH2+]CC(=O)Nc1cc(Cl)cc2c1C(=O)c1ccccc1C2=O ZINC000004937770 210330201 /nfs/dbraw/zinc/33/02/01/210330201.db2.gz OXBJMSCOUFPICZ-UHFFFAOYSA-N 1 0 328.755 2.273 50 10 EECARO Oc1cc2c(cc1CN1CC[NH+](CCc3ccccc3)CC1)OCO2 ZINC000023249148 212363765 /nfs/dbraw/zinc/36/37/65/212363765.db2.gz RZAPVGKBVYDGOC-UHFFFAOYSA-N 1 0 340.423 2.481 50 10 EECARO COc1cc([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc(OC)c1OC ZINC000004044270 286246274 /nfs/dbraw/zinc/24/62/74/286246274.db2.gz FLBYWUCSQUTDBU-KRWDZBQOSA-N 1 0 331.368 2.359 50 10 biogenic EECARO COc1ccc(N2CCC([N@H+](C)C[C@@H](C)N3CCOCC3)CC2)cc1 ZINC000952987009 796154145 /nfs/dbraw/zinc/15/41/45/796154145.db2.gz IGNLOKSHZDLHHK-QGZVFWFLSA-N 1 0 347.503 2.317 50 10 EECARO O=C(NCc1cccnc1)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000004682114 210246181 /nfs/dbraw/zinc/24/61/81/210246181.db2.gz JDKJDXSLDCUYHL-UHFFFAOYSA-N 1 0 325.412 2.316 50 10 EECARO COc1ccc(N2CC[NH+](C[C@H](O)COC3CCCC3)CC2)cc1 ZINC000012419952 211374759 /nfs/dbraw/zinc/37/47/59/211374759.db2.gz BETVKLDQMHZJQI-KRWDZBQOSA-N 1 0 334.460 2.137 50 10 EECARO COc1c2c(cc3c1[C@H](c1ccc(O)cc1O)[N@H+](C)CC3)OCO2 ZINC000000526570 286188614 /nfs/dbraw/zinc/18/86/14/286188614.db2.gz ZINQKEBNSHWKFP-INIZCTEOSA-N 1 0 329.352 2.412 50 10 biogenic EECARO Cc1cc(O)c(C[NH+]2CCN(CC(=O)N3CCCCC3)CC2)cc1C ZINC000028791865 463232215 /nfs/dbraw/zinc/23/22/15/463232215.db2.gz IJUMWKGEDQZWBO-UHFFFAOYSA-N 1 0 345.487 2.139 50 10 EECARO