smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(NC[C@@](C)(O)C[NH+]2CCOCC2)[nH+]1 ZINC000097163327 349631109 /nfs/dbraw/zinc/63/11/09/349631109.db2.gz XFWFVJSKSRXALO-CQSZACIVSA-N 2 2 265.357 0.885 50 0 CCAALP CCS(=O)(=O)N1CCC[C@H]([N@H+](C)CCC[NH+](C)C)C1 ZINC000015061823 348038612 /nfs/dbraw/zinc/03/86/12/348038612.db2.gz GDVLFYJHNSFILO-ZDUSSCGKSA-N 2 2 291.461 0.684 50 0 CCAALP CCS(=O)(=O)N1CCC[C@H]([N@@H+](C)CCC[NH+](C)C)C1 ZINC000015061823 348038615 /nfs/dbraw/zinc/03/86/15/348038615.db2.gz GDVLFYJHNSFILO-ZDUSSCGKSA-N 2 2 291.461 0.684 50 0 CCAALP C[NH+]1CCN(Cc2cccn2CC[NH+]2CCOCC2)CC1 ZINC000019361699 348059831 /nfs/dbraw/zinc/05/98/31/348059831.db2.gz MVGHSVXTOQFDBP-UHFFFAOYSA-N 2 2 292.427 0.568 50 0 CCAALP Cc1nc(CC[NH3+])cc(NCC[NH+]2CCOCC2)n1 ZINC000067934516 348791376 /nfs/dbraw/zinc/79/13/76/348791376.db2.gz DWCHXEAIOSLYQO-UHFFFAOYSA-N 2 2 265.361 0.030 50 0 CCAALP Cc1nc(N2C[C@H](O)[C@@H]([NH+](C)C)C2)c(C)c(C)[nH+]1 ZINC000091587216 180200831 /nfs/dbraw/zinc/20/08/31/180200831.db2.gz SKIATADVNRYNNR-RYUDHWBXSA-N 2 2 250.346 0.513 50 0 CCAALP C[C@H](O)C[N@@H+]1CCN(Cc2[nH+]ccn2C)C[C@@H]1C ZINC000106840976 186139730 /nfs/dbraw/zinc/13/97/30/186139730.db2.gz VVBZQYIWPDMDHL-RYUDHWBXSA-N 2 2 252.362 0.307 50 0 CCAALP C[C@H](O)C[N@H+]1CCN(Cc2[nH+]ccn2C)C[C@@H]1C ZINC000106840976 186139731 /nfs/dbraw/zinc/13/97/31/186139731.db2.gz VVBZQYIWPDMDHL-RYUDHWBXSA-N 2 2 252.362 0.307 50 0 CCAALP Cc1nnc([C@H](C)NC(=O)C[N@H+](C)C2CC[NH+](C)CC2)[nH]1 ZINC000221442772 351979109 /nfs/dbraw/zinc/97/91/09/351979109.db2.gz CQWGERDWYPVLAP-JTQLQIEISA-N 2 2 294.403 0.316 50 0 CCAALP Cc1nnc([C@H](C)NC(=O)C[N@@H+](C)C2CC[NH+](C)CC2)[nH]1 ZINC000221442772 351979112 /nfs/dbraw/zinc/97/91/12/351979112.db2.gz CQWGERDWYPVLAP-JTQLQIEISA-N 2 2 294.403 0.316 50 0 CCAALP NC(=O)C[N@@H+]1CCC[C@@H](c2[nH+]cc3n2CCCC3)C1 ZINC000225725330 352012405 /nfs/dbraw/zinc/01/24/05/352012405.db2.gz AVWPQNKYIFTDEV-LLVKDONJSA-N 2 2 262.357 0.884 50 0 CCAALP NC(=O)C[N@H+]1CCC[C@@H](c2[nH+]cc3n2CCCC3)C1 ZINC000225725330 352012407 /nfs/dbraw/zinc/01/24/07/352012407.db2.gz AVWPQNKYIFTDEV-LLVKDONJSA-N 2 2 262.357 0.884 50 0 CCAALP CC[N@@H+]1CC[C@H]([NH2+]C[C@H]2CCCS2(=O)=O)[C@@H](C)C1 ZINC000245339455 352317272 /nfs/dbraw/zinc/31/72/72/352317272.db2.gz SYFKPUVDHOPKDG-XQQFMLRXSA-N 2 2 274.430 0.884 50 0 CCAALP CC[N@H+]1CC[C@H]([NH2+]C[C@H]2CCCS2(=O)=O)[C@@H](C)C1 ZINC000245339455 352317274 /nfs/dbraw/zinc/31/72/74/352317274.db2.gz SYFKPUVDHOPKDG-XQQFMLRXSA-N 2 2 274.430 0.884 50 0 CCAALP COCCn1c(Cn2cc[nH+]c2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244691809 352310625 /nfs/dbraw/zinc/31/06/25/352310625.db2.gz JJSJELMQDQLKRB-XYPYZODXSA-N 2 2 276.344 0.374 50 0 CCAALP Cc1c[nH]c(CN(C)c2cc([C@H]3C[C@@H](O)C3)[nH+]c(N)n2)[nH+]1 ZINC000244633679 352310676 /nfs/dbraw/zinc/31/06/76/352310676.db2.gz GHPZGGUQCKWINI-AOOOYVTPSA-N 2 2 288.355 0.965 50 0 CCAALP CC[C@@H](NC(=O)CN1CCC[N@H+](C)CC1)c1[nH]cc(C)[nH+]1 ZINC000584899311 359239510 /nfs/dbraw/zinc/23/95/10/359239510.db2.gz QTMCFIOFCXHQKE-CYBMUJFWSA-N 2 2 293.415 0.923 50 0 CCAALP CC[C@@H](NC(=O)CN1CCC[N@@H+](C)CC1)c1[nH]cc(C)[nH+]1 ZINC000584899311 359239513 /nfs/dbraw/zinc/23/95/13/359239513.db2.gz QTMCFIOFCXHQKE-CYBMUJFWSA-N 2 2 293.415 0.923 50 0 CCAALP O=C([C@H]1[NH2+]CCc2nc[nH]c21)N1CCCn2c[nH+]cc2C1 ZINC000072429851 388963728 /nfs/dbraw/zinc/96/37/28/388963728.db2.gz QDGQBWKQUYGFBW-ZDUSSCGKSA-N 2 2 286.339 0.226 50 0 CCAALP Nc1n[nH]c(CC[NH2+]C2CC[NH+](Cc3ccco3)CC2)n1 ZINC000534661278 411829579 /nfs/dbraw/zinc/82/95/79/411829579.db2.gz LYCPSHMVIPPSGZ-UHFFFAOYSA-N 2 2 290.371 0.777 50 0 CCAALP [NH3+]C1CC[NH+]([C@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1 ZINC000057218697 295214357 /nfs/dbraw/zinc/21/43/57/295214357.db2.gz PGPPRPRVMCERNW-AWEZNQCLSA-N 2 2 287.363 0.737 50 0 CCAALP CC1(C)C[N@H+](CCNC(=O)[C@H]2[NH2+]CC23CCCC3)CCO1 ZINC000888101517 614656601 /nfs/dbraw/zinc/65/66/01/614656601.db2.gz GCRSLHKNKHTKNA-CYBMUJFWSA-N 2 2 295.427 0.746 50 0 CCAALP CC1(C)C[N@@H+](CCNC(=O)[C@H]2[NH2+]CC23CCCC3)CCO1 ZINC000888101517 614656605 /nfs/dbraw/zinc/65/66/05/614656605.db2.gz GCRSLHKNKHTKNA-CYBMUJFWSA-N 2 2 295.427 0.746 50 0 CCAALP Cn1c(Cn2cc[nH+]c2)nnc1[C@@H]1CCCN(CC[NH3+])C1 ZINC000095383067 349606162 /nfs/dbraw/zinc/60/61/62/349606162.db2.gz ORLSARPEBBQNOL-GFCCVEGCSA-N 2 2 289.387 0.198 50 0 CCAALP C[NH2+]CC(=O)N1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000003416055 347982561 /nfs/dbraw/zinc/98/25/61/347982561.db2.gz LTOIZTKCRYNQDM-UHFFFAOYSA-N 2 2 261.369 0.859 50 0 CCAALP C[n+]1ccn(C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000032628694 348136212 /nfs/dbraw/zinc/13/62/12/348136212.db2.gz TWQKYHHQVDEGQT-UHFFFAOYSA-N 2 2 272.332 0.498 50 0 CCAALP CC(C)[C@H]([NH3+])C(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000037818442 348210000 /nfs/dbraw/zinc/21/00/00/348210000.db2.gz PXKLOCVCXVMWCY-AWEZNQCLSA-N 2 2 276.384 0.709 50 0 CCAALP O=C(CC[NH2+]CCc1c[nH]c[nH+]1)NCc1ccco1 ZINC000065375247 348711364 /nfs/dbraw/zinc/71/13/64/348711364.db2.gz MLPRCRJCBHWYJQ-UHFFFAOYSA-N 2 2 262.313 0.841 50 0 CCAALP O=C(CC[NH2+]CCc1c[nH+]c[nH]1)NCc1ccco1 ZINC000065375247 348711367 /nfs/dbraw/zinc/71/13/67/348711367.db2.gz MLPRCRJCBHWYJQ-UHFFFAOYSA-N 2 2 262.313 0.841 50 0 CCAALP CCc1c[nH+]c(N)nc1N(C)C[C@H](C)[NH+]1CCOCC1 ZINC000091434700 180154354 /nfs/dbraw/zinc/15/43/54/180154354.db2.gz UWWJLYBQJKGYNH-NSHDSACASA-N 2 2 279.388 0.778 50 0 CCAALP Cn1cc[nH+]c1CN1C[C@H](CO)[C@H](C[NH+]2CCCCC2)C1 ZINC000091724426 180242527 /nfs/dbraw/zinc/24/25/27/180242527.db2.gz JCNFUJLMVVDTFI-HUUCEWRRSA-N 2 2 292.427 0.946 50 0 CCAALP Cc1c[nH]c(CN2CC[N@@H+](C)[C@@]3(C2)CCNC(=O)CC3)[nH+]1 ZINC000107410383 186173012 /nfs/dbraw/zinc/17/30/12/186173012.db2.gz PBXPJZRVPPPGKV-OAHLLOKOSA-N 2 2 291.399 0.504 50 0 CCAALP Cn1cc[nH+]c1CN1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000171644804 350924690 /nfs/dbraw/zinc/92/46/90/350924690.db2.gz ICZNLQQGQXYUJO-ZDUSSCGKSA-N 2 2 264.373 0.574 50 0 CCAALP Nc1nc(NCCc2cc[nH]n2)cc([C@H]2C[C@H]([NH3+])C2)[nH+]1 ZINC000219072922 351964277 /nfs/dbraw/zinc/96/42/77/351964277.db2.gz OUNZOFTYNBJLFI-DTORHVGOSA-N 2 2 273.344 0.641 50 0 CCAALP C[N@@H+](Cc1ccccc1)C[C@@H](O)C[NH+]1CCC[C@@H](O)C1 ZINC000229317181 352089648 /nfs/dbraw/zinc/08/96/48/352089648.db2.gz IRFGNEMDWWWVJJ-HZPDHXFCSA-N 2 2 278.396 0.936 50 0 CCAALP C[N@H+](Cc1ccccc1)C[C@@H](O)C[NH+]1CCC[C@@H](O)C1 ZINC000229317181 352089652 /nfs/dbraw/zinc/08/96/52/352089652.db2.gz IRFGNEMDWWWVJJ-HZPDHXFCSA-N 2 2 278.396 0.936 50 0 CCAALP C[NH+](Cc1ccccc1)C[C@@H](O)C[N@@H+]1CCC[C@@H](O)C1 ZINC000229317181 352089654 /nfs/dbraw/zinc/08/96/54/352089654.db2.gz IRFGNEMDWWWVJJ-HZPDHXFCSA-N 2 2 278.396 0.936 50 0 CCAALP C[NH+](Cc1ccccc1)C[C@@H](O)C[N@H+]1CCC[C@@H](O)C1 ZINC000229317181 352089658 /nfs/dbraw/zinc/08/96/58/352089658.db2.gz IRFGNEMDWWWVJJ-HZPDHXFCSA-N 2 2 278.396 0.936 50 0 CCAALP Cn1cc[nH+]c1C[C@H]1CCCN(C(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000237889633 352286756 /nfs/dbraw/zinc/28/67/56/352286756.db2.gz ICLNZPMVDAVJDJ-OLZOCXBDSA-N 2 2 276.384 0.953 50 0 CCAALP Cn1c(C[N@@H+]2CCn3cccc3C2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244811628 352314018 /nfs/dbraw/zinc/31/40/18/352314018.db2.gz SICDICPSLKBIER-TXEJJXNPSA-N 2 2 286.383 0.837 50 0 CCAALP Cn1c(C[N@H+]2CCn3cccc3C2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244811628 352314027 /nfs/dbraw/zinc/31/40/27/352314027.db2.gz SICDICPSLKBIER-TXEJJXNPSA-N 2 2 286.383 0.837 50 0 CCAALP C[N@@H+]1CCC[C@@H]1C(=O)N1CC[NH+](C[C@H]2CCC=CO2)CC1 ZINC000249040623 352473996 /nfs/dbraw/zinc/47/39/96/352473996.db2.gz UTTGSEWWVPDYPQ-HUUCEWRRSA-N 2 2 293.411 0.918 50 0 CCAALP C[N@H+]1CCC[C@@H]1C(=O)N1CC[NH+](C[C@H]2CCC=CO2)CC1 ZINC000249040623 352473999 /nfs/dbraw/zinc/47/39/99/352473999.db2.gz UTTGSEWWVPDYPQ-HUUCEWRRSA-N 2 2 293.411 0.918 50 0 CCAALP COCC1(CNC(=O)C[N@H+](C)C2CC[NH2+]CC2)CCC1 ZINC000584891214 359230813 /nfs/dbraw/zinc/23/08/13/359230813.db2.gz RHGFLMDXLLABEK-UHFFFAOYSA-N 2 2 283.416 0.603 50 0 CCAALP COCC1(CNC(=O)C[N@@H+](C)C2CC[NH2+]CC2)CCC1 ZINC000584891214 359230815 /nfs/dbraw/zinc/23/08/15/359230815.db2.gz RHGFLMDXLLABEK-UHFFFAOYSA-N 2 2 283.416 0.603 50 0 CCAALP C[C@]1(C[N@@H+]2CCO[C@H](Cn3cccn3)C2)CC[NH2+]C1 ZINC000261979072 291380834 /nfs/dbraw/zinc/38/08/34/291380834.db2.gz JBOAEILGLMLVTP-KBPBESRZSA-N 2 2 264.373 0.584 50 0 CCAALP C[C@]1(C[N@H+]2CCO[C@H](Cn3cccn3)C2)CC[NH2+]C1 ZINC000261979072 291380835 /nfs/dbraw/zinc/38/08/35/291380835.db2.gz JBOAEILGLMLVTP-KBPBESRZSA-N 2 2 264.373 0.584 50 0 CCAALP CCn1cc(C[NH2+]C[C@@]2(O)CCC[N@H+](C)C2)cn1 ZINC000041124062 388861189 /nfs/dbraw/zinc/86/11/89/388861189.db2.gz CKPSDUUPUALCMR-ZDUSSCGKSA-N 2 2 252.362 0.449 50 0 CCAALP CCn1cc(C[NH2+]C[C@@]2(O)CCC[N@@H+](C)C2)cn1 ZINC000041124062 388861191 /nfs/dbraw/zinc/86/11/91/388861191.db2.gz CKPSDUUPUALCMR-ZDUSSCGKSA-N 2 2 252.362 0.449 50 0 CCAALP Cc1cc2n(n1)C[C@H](C[NH2+][C@@H]1CCC[N@@H+](C)C1)CN2 ZINC000058300185 388935011 /nfs/dbraw/zinc/93/50/11/388935011.db2.gz YFUXPMHVMYLJNB-CHWSQXEVSA-N 2 2 263.389 0.917 50 0 CCAALP Cc1cc2n(n1)C[C@H](C[NH2+][C@@H]1CCC[N@H+](C)C1)CN2 ZINC000058300185 388935015 /nfs/dbraw/zinc/93/50/15/388935015.db2.gz YFUXPMHVMYLJNB-CHWSQXEVSA-N 2 2 263.389 0.917 50 0 CCAALP Cn1c(C[NH+]2CCC(O)CC2)nnc1[C@@H]1CCC[N@H+](C)C1 ZINC000072419237 388962557 /nfs/dbraw/zinc/96/25/57/388962557.db2.gz IXCVCEKCKPGNBG-GFCCVEGCSA-N 2 2 293.415 0.581 50 0 CCAALP Cn1c(C[NH+]2CCC(O)CC2)nnc1[C@@H]1CCC[N@@H+](C)C1 ZINC000072419237 388962558 /nfs/dbraw/zinc/96/25/58/388962558.db2.gz IXCVCEKCKPGNBG-GFCCVEGCSA-N 2 2 293.415 0.581 50 0 CCAALP Cn1cc[nH+]c1CNC(=O)Cc1ccc(OCC[NH3+])cc1 ZINC000426590001 389673663 /nfs/dbraw/zinc/67/36/63/389673663.db2.gz PSZHPSHPKTUIHY-UHFFFAOYSA-N 2 2 288.351 0.617 50 0 CCAALP COc1ccc(C[NH2+]C[C@@]2(O)CC[NH2+]C2)c(OC)c1 ZINC000077393397 177262619 /nfs/dbraw/zinc/26/26/19/177262619.db2.gz ZOOGQCUEICILRW-CQSZACIVSA-N 2 2 266.341 0.518 50 0 CCAALP C[C@H]([NH2+]C[C@H]1CCC=CO1)[C@@H]1C[N@H+](C)CCN1C ZINC000685945139 545871749 /nfs/dbraw/zinc/87/17/49/545871749.db2.gz XLWOUDLLYZNVMG-MJBXVCDLSA-N 2 2 253.390 0.903 50 0 CCAALP C[C@H]([NH2+]C[C@H]1CCC=CO1)[C@@H]1C[N@@H+](C)CCN1C ZINC000685945139 545871755 /nfs/dbraw/zinc/87/17/55/545871755.db2.gz XLWOUDLLYZNVMG-MJBXVCDLSA-N 2 2 253.390 0.903 50 0 CCAALP O=C(C[NH+]1Cc2ccccc2C1)N1C[C@@H]2CC[NH2+][C@@H]2C1 ZINC000534652471 328337820 /nfs/dbraw/zinc/33/78/20/328337820.db2.gz NVSCGBHWEYOWMX-LSDHHAIUSA-N 2 2 271.364 0.823 50 0 CCAALP O=C([C@@H]1C=CC[NH2+]1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000534667865 328346117 /nfs/dbraw/zinc/34/61/17/328346117.db2.gz MFMLMHCUTBOUBR-HNNXBMFYSA-N 2 2 289.354 0.998 50 0 CCAALP COc1cc[nH+]c(CN2C[C@@H]3CC[NH2+][C@@H]3C2)c1OC ZINC000534663407 328351240 /nfs/dbraw/zinc/35/12/40/328351240.db2.gz OQIKSXPQKDBMSA-WDEREUQCSA-N 2 2 263.341 0.893 50 0 CCAALP [NH3+][C@H]1CCN(C(=O)c2cccc(C[NH+]3CCOCC3)c2)C1 ZINC000132434833 534729853 /nfs/dbraw/zinc/72/98/53/534729853.db2.gz AASBRRPDCMUIHP-HNNXBMFYSA-N 2 2 289.379 0.692 50 0 CCAALP C[NH+](C)C1(CNc2ncccc2C(N)=O)CC[NH+](C)CC1 ZINC000670469144 545237090 /nfs/dbraw/zinc/23/70/90/545237090.db2.gz LOPZRWYWFLXVCV-UHFFFAOYSA-N 2 2 291.399 0.618 50 0 CCAALP C[N@@H+](Cc1cn(C2CC[NH2+]CC2)nn1)C[C@H]1CCCO1 ZINC000023543491 623504913 /nfs/dbraw/zinc/50/49/13/623504913.db2.gz PYMJSJONEKIMFI-CQSZACIVSA-N 2 2 279.388 0.813 50 0 CCAALP C[N@H+](Cc1cn(C2CC[NH2+]CC2)nn1)C[C@H]1CCCO1 ZINC000023543491 623504932 /nfs/dbraw/zinc/50/49/32/623504932.db2.gz PYMJSJONEKIMFI-CQSZACIVSA-N 2 2 279.388 0.813 50 0 CCAALP C[N@@H+]1CC[C@@]2(C1)CCCN(c1cc(NCCO)[nH+]cn1)C2 ZINC000067649382 633080847 /nfs/dbraw/zinc/08/08/47/633080847.db2.gz GSVXMKBUKWABQS-OAHLLOKOSA-N 2 2 291.399 0.803 50 0 CCAALP C[N@H+]1CC[C@@]2(C1)CCCN(c1cc(NCCO)[nH+]cn1)C2 ZINC000067649382 633080850 /nfs/dbraw/zinc/08/08/50/633080850.db2.gz GSVXMKBUKWABQS-OAHLLOKOSA-N 2 2 291.399 0.803 50 0 CCAALP CN(CCC[NH+](C)C)C(=O)C[N@H+](C)Cc1ccccn1 ZINC000823693119 821531869 /nfs/dbraw/zinc/53/18/69/821531869.db2.gz ZIFWCAGWRHUILP-UHFFFAOYSA-N 2 2 278.400 0.924 50 0 CCAALP CN(CCC[NH+](C)C)C(=O)C[N@@H+](C)Cc1ccccn1 ZINC000823693119 821531876 /nfs/dbraw/zinc/53/18/76/821531876.db2.gz ZIFWCAGWRHUILP-UHFFFAOYSA-N 2 2 278.400 0.924 50 0 CCAALP CCN(C(C)=O)[C@H]1CC[N@H+](Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000072126697 854026438 /nfs/dbraw/zinc/02/64/38/854026438.db2.gz RXTSNJOPDDJBJY-AWEZNQCLSA-N 2 2 291.399 0.429 50 0 CCAALP CCN(C(C)=O)[C@H]1CC[N@@H+](Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000072126697 854026442 /nfs/dbraw/zinc/02/64/42/854026442.db2.gz RXTSNJOPDDJBJY-AWEZNQCLSA-N 2 2 291.399 0.429 50 0 CCAALP Cc1[nH]c2ccc(CC(=O)N[C@@H]3CC[NH2+]C3)cc2[nH+]1 ZINC000097632079 349644276 /nfs/dbraw/zinc/64/42/76/349644276.db2.gz BWOLFSQVRDLDKX-LLVKDONJSA-N 2 2 258.325 0.892 50 0 CCAALP Cc1[nH]c2cc(CC(=O)N[C@@H]3CC[NH2+]C3)ccc2[nH+]1 ZINC000097632079 349644280 /nfs/dbraw/zinc/64/42/80/349644280.db2.gz BWOLFSQVRDLDKX-LLVKDONJSA-N 2 2 258.325 0.892 50 0 CCAALP C[C@@]1(C[N@@H+]2CCO[C@H](Cn3cccn3)C2)CC[NH2+]C1 ZINC000261979076 137027120 /nfs/dbraw/zinc/02/71/20/137027120.db2.gz JBOAEILGLMLVTP-UONOGXRCSA-N 2 2 264.373 0.584 50 0 CCAALP C[C@@]1(C[N@H+]2CCO[C@H](Cn3cccn3)C2)CC[NH2+]C1 ZINC000261979076 137027121 /nfs/dbraw/zinc/02/71/21/137027121.db2.gz JBOAEILGLMLVTP-UONOGXRCSA-N 2 2 264.373 0.584 50 0 CCAALP O=C([C@@H]1CCC[NH2+]1)N1CCN(c2cccc[nH+]2)CC1 ZINC000011754493 348018593 /nfs/dbraw/zinc/01/85/93/348018593.db2.gz IIGYZKGJNXVELX-LBPRGKRZSA-N 2 2 260.341 0.482 50 0 CCAALP C[C@@H]1CN(c2cc(N3CC[NH2+]CC3)nc[nH+]2)C[C@H](C)O1 ZINC000038478080 348226759 /nfs/dbraw/zinc/22/67/59/348226759.db2.gz ZQOCAEVYYFOPHX-TXEJJXNPSA-N 2 2 277.372 0.500 50 0 CCAALP Cc1nn(C)c(N(C)C)c1C[NH2+]CCn1cc[nH+]c1 ZINC000058421495 348627340 /nfs/dbraw/zinc/62/73/40/348627340.db2.gz YJJBHOMFSOGATR-UHFFFAOYSA-N 2 2 262.361 0.781 50 0 CCAALP Nc1cc(N2CC[NH+]3CCC2CC3)nc(N2CCCC2)[nH+]1 ZINC000065383072 348712953 /nfs/dbraw/zinc/71/29/53/348712953.db2.gz PTTMIADKGORPHF-UHFFFAOYSA-N 2 2 288.399 0.943 50 0 CCAALP Cc1[nH+]c[nH]c1C[NH+]1CCC2(CC1)C[N@@H+](C)CCN2C ZINC000067774117 348785317 /nfs/dbraw/zinc/78/53/17/348785317.db2.gz PXVXPXQWXQWRBX-UHFFFAOYSA-N 3 2 277.416 0.930 50 0 CCAALP Cc1[nH+]c[nH]c1C[NH+]1CCC2(CC1)C[N@H+](C)CCN2C ZINC000067774117 348785319 /nfs/dbraw/zinc/78/53/19/348785319.db2.gz PXVXPXQWXQWRBX-UHFFFAOYSA-N 3 2 277.416 0.930 50 0 CCAALP CCc1nc(C[NH2+]CC2CC[NH+](CCO)CC2)no1 ZINC000069601194 348853992 /nfs/dbraw/zinc/85/39/92/348853992.db2.gz GKQJRWWLFFMRFI-UHFFFAOYSA-N 2 2 268.361 0.426 50 0 CCAALP CC[N@@H+]1CCC[C@H]1CNC(=O)NCC[NH+]1CCOCC1 ZINC000070040103 348869655 /nfs/dbraw/zinc/86/96/55/348869655.db2.gz HKVDJFCIZVKMLR-ZDUSSCGKSA-N 2 2 284.404 0.102 50 0 CCAALP CC[N@H+]1CCC[C@H]1CNC(=O)NCC[NH+]1CCOCC1 ZINC000070040103 348869659 /nfs/dbraw/zinc/86/96/59/348869659.db2.gz HKVDJFCIZVKMLR-ZDUSSCGKSA-N 2 2 284.404 0.102 50 0 CCAALP O=C([C@H]1CCCO1)N1CCC[N@H+](CCn2cc[nH+]c2)CC1 ZINC000362674696 138069001 /nfs/dbraw/zinc/06/90/01/138069001.db2.gz PPFSNDNMMYSREK-CQSZACIVSA-N 2 2 292.383 0.596 50 0 CCAALP O=C([C@H]1CCCO1)N1CCC[N@@H+](CCn2cc[nH+]c2)CC1 ZINC000362674696 138069002 /nfs/dbraw/zinc/06/90/02/138069002.db2.gz PPFSNDNMMYSREK-CQSZACIVSA-N 2 2 292.383 0.596 50 0 CCAALP COCCn1c(C[NH+](C)C)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244811743 189912695 /nfs/dbraw/zinc/91/26/95/189912695.db2.gz SKKAAXLPIVMTFR-AOOOYVTPSA-N 2 2 253.350 0.191 50 0 CCAALP CC[N@H+](C[C@@H]1CCC[NH2+]C1)[C@@H]1CCS(=O)(=O)C1 ZINC000226434449 285023515 /nfs/dbraw/zinc/02/35/15/285023515.db2.gz OCLDYOOVPYGQBX-VXGBXAGGSA-N 2 2 260.403 0.495 50 0 CCAALP CC[N@@H+](C[C@@H]1CCC[NH2+]C1)[C@@H]1CCS(=O)(=O)C1 ZINC000226434449 285023518 /nfs/dbraw/zinc/02/35/18/285023518.db2.gz OCLDYOOVPYGQBX-VXGBXAGGSA-N 2 2 260.403 0.495 50 0 CCAALP Cc1cc2n(n1)C[C@@H](C[NH2+][C@@H]1CCC[N@@H+](C)C1)CN2 ZINC000058300189 388935461 /nfs/dbraw/zinc/93/54/61/388935461.db2.gz YFUXPMHVMYLJNB-QWHCGFSZSA-N 2 2 263.389 0.917 50 0 CCAALP Cc1cc2n(n1)C[C@@H](C[NH2+][C@@H]1CCC[N@H+](C)C1)CN2 ZINC000058300189 388935463 /nfs/dbraw/zinc/93/54/63/388935463.db2.gz YFUXPMHVMYLJNB-QWHCGFSZSA-N 2 2 263.389 0.917 50 0 CCAALP CNc1nc(N2CC[N@H+](C)[C@H](CCO)C2)[nH+]c2c1CCC2 ZINC000072433463 388963444 /nfs/dbraw/zinc/96/34/44/388963444.db2.gz FSZILWGVNHMJIN-LLVKDONJSA-N 2 2 291.399 0.510 50 0 CCAALP CNc1nc(N2CC[N@@H+](C)[C@H](CCO)C2)[nH+]c2c1CCC2 ZINC000072433463 388963448 /nfs/dbraw/zinc/96/34/48/388963448.db2.gz FSZILWGVNHMJIN-LLVKDONJSA-N 2 2 291.399 0.510 50 0 CCAALP CC(C)Cn1c[nH+]cc1CNC(=O)C[N@H+](C)CCO ZINC000426652110 389676213 /nfs/dbraw/zinc/67/62/13/389676213.db2.gz VATNLSYXVVYMMH-UHFFFAOYSA-N 2 2 268.361 0.079 50 0 CCAALP CC(C)Cn1c[nH+]cc1CNC(=O)C[N@@H+](C)CCO ZINC000426652110 389676215 /nfs/dbraw/zinc/67/62/15/389676215.db2.gz VATNLSYXVVYMMH-UHFFFAOYSA-N 2 2 268.361 0.079 50 0 CCAALP Cn1cc[nH+]c1CN1CC[NH+](CCCCO)CC1 ZINC000072267716 176352716 /nfs/dbraw/zinc/35/27/16/176352716.db2.gz ZEGLZQBDMBTUGP-UHFFFAOYSA-N 2 2 252.362 0.310 50 0 CCAALP COCC[NH+]1[C@@H](C)CN(C(=O)C[N@H+](C)C2CC2)C[C@@H]1C ZINC000084705683 544491180 /nfs/dbraw/zinc/49/11/80/544491180.db2.gz QGKOVLKXRFPHFN-STQMWFEESA-N 2 2 283.416 0.648 50 0 CCAALP COCC[NH+]1[C@@H](C)CN(C(=O)C[N@@H+](C)C2CC2)C[C@@H]1C ZINC000084705683 544491183 /nfs/dbraw/zinc/49/11/83/544491183.db2.gz QGKOVLKXRFPHFN-STQMWFEESA-N 2 2 283.416 0.648 50 0 CCAALP CC[N@@H+]1CCc2ncnc(N3CCC[NH+](C)CC3)c2C1 ZINC000065487590 276237904 /nfs/dbraw/zinc/23/79/04/276237904.db2.gz QUDHZLIYYXKYIN-UHFFFAOYSA-N 2 2 275.400 0.997 50 0 CCAALP CC[N@H+]1CCc2ncnc(N3CCC[NH+](C)CC3)c2C1 ZINC000065487590 276237907 /nfs/dbraw/zinc/23/79/07/276237907.db2.gz QUDHZLIYYXKYIN-UHFFFAOYSA-N 2 2 275.400 0.997 50 0 CCAALP CC[NH+]1CCc2ncnc(N3CCC[N@H+](C)CC3)c2C1 ZINC000065487590 276237909 /nfs/dbraw/zinc/23/79/09/276237909.db2.gz QUDHZLIYYXKYIN-UHFFFAOYSA-N 2 2 275.400 0.997 50 0 CCAALP CC[NH+]1CCc2ncnc(N3CCC[N@@H+](C)CC3)c2C1 ZINC000065487590 276237912 /nfs/dbraw/zinc/23/79/12/276237912.db2.gz QUDHZLIYYXKYIN-UHFFFAOYSA-N 2 2 275.400 0.997 50 0 CCAALP CC[N@@H+]1CCC[C@@H]1C[NH2+]C[C@@H](O)COC[C@@H]1CCCO1 ZINC000022921075 279314075 /nfs/dbraw/zinc/31/40/75/279314075.db2.gz YRDKALRBQVJZKD-KFWWJZLASA-N 2 2 286.416 0.617 50 0 CCAALP CC[N@H+]1CCC[C@@H]1C[NH2+]C[C@@H](O)COC[C@@H]1CCCO1 ZINC000022921075 279314078 /nfs/dbraw/zinc/31/40/78/279314078.db2.gz YRDKALRBQVJZKD-KFWWJZLASA-N 2 2 286.416 0.617 50 0 CCAALP O=C([C@@H]1C[NH2+]CCO1)N1CC[NH+](Cc2cccs2)CC1 ZINC000043709826 280103829 /nfs/dbraw/zinc/10/38/29/280103829.db2.gz KHEKSQFQJIMURK-ZDUSSCGKSA-N 2 2 295.408 0.381 50 0 CCAALP C[C@@H](C(=O)N(C)CCCc1[nH+]ccn1C)[NH+](C)C ZINC000426420118 812797002 /nfs/dbraw/zinc/79/70/02/812797002.db2.gz NYLHTTVSMHZFEP-NSHDSACASA-N 2 2 252.362 0.761 50 0 CCAALP CN(C)c1cc(NCC[N@@H+]2CCC[C@H](C(N)=O)C2)nc[nH+]1 ZINC000032529673 816291476 /nfs/dbraw/zinc/29/14/76/816291476.db2.gz WQJXZVDJESDLBY-NSHDSACASA-N 2 2 292.387 0.152 50 0 CCAALP CN(C)c1cc(NCC[N@H+]2CCC[C@H](C(N)=O)C2)nc[nH+]1 ZINC000032529673 816291479 /nfs/dbraw/zinc/29/14/79/816291479.db2.gz WQJXZVDJESDLBY-NSHDSACASA-N 2 2 292.387 0.152 50 0 CCAALP C[NH+](C)C1(CNC(=O)C[C@@H]2CCOC2)CC[NH+](C)CC1 ZINC000823759396 821534594 /nfs/dbraw/zinc/53/45/94/821534594.db2.gz DOIPBTFTSCUMKU-ZDUSSCGKSA-N 2 2 283.416 0.555 50 0 CCAALP Cc1[nH]c(C[NH+]2CCC3(C[C@H](O)CO3)CC2)c[nH+]1 ZINC000097773074 282150358 /nfs/dbraw/zinc/15/03/58/282150358.db2.gz NLZKMUXFNCGINZ-LBPRGKRZSA-N 2 2 251.330 0.834 50 0 CCAALP Cc1[nH+]c2ccccc2n1CCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000040828724 348244605 /nfs/dbraw/zinc/24/46/05/348244605.db2.gz VTOMPDDKERYYJC-DGCLKSJQSA-N 2 2 288.351 0.184 50 0 CCAALP CCNC(=O)C[NH+]1CCN(c2cc(C)[nH+]c(C)n2)CC1 ZINC000040497164 348235612 /nfs/dbraw/zinc/23/56/12/348235612.db2.gz NAXGQPINKHFVKC-UHFFFAOYSA-N 2 2 277.372 0.352 50 0 CCAALP Nc1nc(N2CC[N@@H+]3CCC[C@@H]3C2)cc(N2CCCC2)[nH+]1 ZINC000065381246 348711951 /nfs/dbraw/zinc/71/19/51/348711951.db2.gz FSFNMZCVIACDTB-GFCCVEGCSA-N 2 2 288.399 0.943 50 0 CCAALP Nc1nc(N2CC[N@H+]3CCC[C@@H]3C2)cc(N2CCCC2)[nH+]1 ZINC000065381246 348711954 /nfs/dbraw/zinc/71/19/54/348711954.db2.gz FSFNMZCVIACDTB-GFCCVEGCSA-N 2 2 288.399 0.943 50 0 CCAALP C[NH+](C)Cc1nc(C(=O)NC[C@@H]2CC[N@H+](C)C2)cs1 ZINC000067677277 348781429 /nfs/dbraw/zinc/78/14/29/348781429.db2.gz OYFRAJFIFXHCEL-JTQLQIEISA-N 2 2 282.413 0.886 50 0 CCAALP C[NH+](C)Cc1nc(C(=O)NC[C@@H]2CC[N@@H+](C)C2)cs1 ZINC000067677277 348781434 /nfs/dbraw/zinc/78/14/34/348781434.db2.gz OYFRAJFIFXHCEL-JTQLQIEISA-N 2 2 282.413 0.886 50 0 CCAALP CN1C[C@@H]([NH3+])C[C@H]1C(=O)NCCc1c[nH+]c2ccccn12 ZINC000067894106 348789131 /nfs/dbraw/zinc/78/91/31/348789131.db2.gz JOZRHUUPDJBBBA-AAEUAGOBSA-N 2 2 287.367 0.024 50 0 CCAALP Cn1cc[nH+]c1C1CC[NH+](CCN2CCOCC2)CC1 ZINC000091745549 180243638 /nfs/dbraw/zinc/24/36/38/180243638.db2.gz WQEYLONOCWIZQQ-UHFFFAOYSA-N 2 2 278.400 0.932 50 0 CCAALP C[N@@H+]1CCN(C(=O)Cc2cc(F)ccc2F)[C@@H](C[NH3+])C1 ZINC000162396218 350742521 /nfs/dbraw/zinc/74/25/21/350742521.db2.gz QXBCSACHRPLXDE-LBPRGKRZSA-N 2 2 283.322 0.609 50 0 CCAALP C[N@H+]1CCN(C(=O)Cc2cc(F)ccc2F)[C@@H](C[NH3+])C1 ZINC000162396218 350742523 /nfs/dbraw/zinc/74/25/23/350742523.db2.gz QXBCSACHRPLXDE-LBPRGKRZSA-N 2 2 283.322 0.609 50 0 CCAALP COC(=O)[C@@H]1[C@H](O)CCC[N@@H+]1CCCn1cc[nH+]c1 ZINC000189546253 351687672 /nfs/dbraw/zinc/68/76/72/351687672.db2.gz MBDRIBVXPLNLNK-NEPJUHHUSA-N 2 2 267.329 0.272 50 0 CCAALP COC(=O)[C@@H]1[C@H](O)CCC[N@H+]1CCCn1cc[nH+]c1 ZINC000189546253 351687678 /nfs/dbraw/zinc/68/76/78/351687678.db2.gz MBDRIBVXPLNLNK-NEPJUHHUSA-N 2 2 267.329 0.272 50 0 CCAALP COc1ccc(C[N@@H+]2CCO[C@@H](CC[NH3+])C2)cc1O ZINC000215296868 351934525 /nfs/dbraw/zinc/93/45/25/351934525.db2.gz VIUXJIGZOXPWSV-LBPRGKRZSA-N 2 2 266.341 0.950 50 0 CCAALP COc1ccc(C[N@H+]2CCO[C@@H](CC[NH3+])C2)cc1O ZINC000215296868 351934529 /nfs/dbraw/zinc/93/45/29/351934529.db2.gz VIUXJIGZOXPWSV-LBPRGKRZSA-N 2 2 266.341 0.950 50 0 CCAALP C[NH+](C)C[C@]1(CO)CCCN(Cc2c[nH+]c[nH]2)C1 ZINC000215747403 351937927 /nfs/dbraw/zinc/93/79/27/351937927.db2.gz HBYMINALDZBZJO-CYBMUJFWSA-N 2 2 252.362 0.546 50 0 CCAALP C[NH+](C)C[C@]1(CO)CCCN(Cc2c[nH]c[nH+]2)C1 ZINC000215747403 351937929 /nfs/dbraw/zinc/93/79/29/351937929.db2.gz HBYMINALDZBZJO-CYBMUJFWSA-N 2 2 252.362 0.546 50 0 CCAALP C[NH+](C)Cc1csc(CN2CC[N@H+](C)[C@H](CO)C2)c1 ZINC000225325823 352002685 /nfs/dbraw/zinc/00/26/85/352002685.db2.gz XYZCEBCKQHJCMX-ZDUSSCGKSA-N 2 2 283.441 0.918 50 0 CCAALP C[NH+](C)Cc1csc(CN2CC[N@@H+](C)[C@H](CO)C2)c1 ZINC000225325823 352002689 /nfs/dbraw/zinc/00/26/89/352002689.db2.gz XYZCEBCKQHJCMX-ZDUSSCGKSA-N 2 2 283.441 0.918 50 0 CCAALP CN1CC[N@H+](Cc2cc(C[NH+](C)C)cs2)C[C@H]1CO ZINC000225325823 352002692 /nfs/dbraw/zinc/00/26/92/352002692.db2.gz XYZCEBCKQHJCMX-ZDUSSCGKSA-N 2 2 283.441 0.918 50 0 CCAALP CN1CC[N@@H+](Cc2cc(C[NH+](C)C)cs2)C[C@H]1CO ZINC000225325823 352002695 /nfs/dbraw/zinc/00/26/95/352002695.db2.gz XYZCEBCKQHJCMX-ZDUSSCGKSA-N 2 2 283.441 0.918 50 0 CCAALP Cc1c(CNc2cc([C@H]3C[C@@H]([NH3+])C3)[nH+]c(N)n2)cnn1C ZINC000244874846 352314339 /nfs/dbraw/zinc/31/43/39/352314339.db2.gz XIFMBHKKYSNPQJ-JGZJWPJOSA-N 2 2 287.371 0.918 50 0 CCAALP C[N@@H+]1CCCC[C@@H]1C(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000257365448 352553785 /nfs/dbraw/zinc/55/37/85/352553785.db2.gz VBCQVRBZLKUBHQ-NWDGAFQWSA-N 2 2 262.357 0.798 50 0 CCAALP C[N@H+]1CCCC[C@@H]1C(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000257365448 352553789 /nfs/dbraw/zinc/55/37/89/352553789.db2.gz VBCQVRBZLKUBHQ-NWDGAFQWSA-N 2 2 262.357 0.798 50 0 CCAALP CC(C)[N@@H+](Cc1cnn(C)c1)C[C@@H]1C[NH+](C)CC[C@H]1O ZINC000020203766 388794407 /nfs/dbraw/zinc/79/44/07/388794407.db2.gz BFWAEQRHGISHFW-LSDHHAIUSA-N 2 2 280.416 0.943 50 0 CCAALP CC(C)[N@H+](Cc1cnn(C)c1)C[C@@H]1C[NH+](C)CC[C@H]1O ZINC000020203766 388794410 /nfs/dbraw/zinc/79/44/10/388794410.db2.gz BFWAEQRHGISHFW-LSDHHAIUSA-N 2 2 280.416 0.943 50 0 CCAALP CC(C)[NH+](Cc1cnn(C)c1)C[C@@H]1C[N@H+](C)CC[C@H]1O ZINC000020203766 388794413 /nfs/dbraw/zinc/79/44/13/388794413.db2.gz BFWAEQRHGISHFW-LSDHHAIUSA-N 2 2 280.416 0.943 50 0 CCAALP CC(C)[NH+](Cc1cnn(C)c1)C[C@@H]1C[N@@H+](C)CC[C@H]1O ZINC000020203766 388794416 /nfs/dbraw/zinc/79/44/16/388794416.db2.gz BFWAEQRHGISHFW-LSDHHAIUSA-N 2 2 280.416 0.943 50 0 CCAALP O[C@@]1(CN2CC[NH+](Cc3ccccc3F)CC2)CC[NH2+]C1 ZINC000077287268 177249452 /nfs/dbraw/zinc/24/94/52/177249452.db2.gz CDDURMDJUROFTG-INIZCTEOSA-N 2 2 293.386 0.668 50 0 CCAALP O[C@@]1(C[NH+]2CCN(Cc3ccccc3F)CC2)CC[NH2+]C1 ZINC000077287268 177249454 /nfs/dbraw/zinc/24/94/54/177249454.db2.gz CDDURMDJUROFTG-INIZCTEOSA-N 2 2 293.386 0.668 50 0 CCAALP Cc1ccc2[nH+]c(CNC[C@]3(O)CC[NH2+]C3)cn2c1 ZINC000077486583 177273911 /nfs/dbraw/zinc/27/39/11/177273911.db2.gz KTHATJIUJVQJAY-AWEZNQCLSA-N 2 2 260.341 0.457 50 0 CCAALP Cc1ccc2nc(C[NH2+]C[C@]3(O)CC[NH2+]C3)cn2c1 ZINC000077486583 177273913 /nfs/dbraw/zinc/27/39/13/177273913.db2.gz KTHATJIUJVQJAY-AWEZNQCLSA-N 2 2 260.341 0.457 50 0 CCAALP Nc1nc(N2CCC(CCO)CC2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000223292982 544824961 /nfs/dbraw/zinc/82/49/61/544824961.db2.gz BIRRZUVYWNUULR-UHFFFAOYSA-N 2 2 291.399 0.862 50 0 CCAALP [NH3+]CCn1cc(C(=O)Nc2c[nH+]c3n2CCCC3)nn1 ZINC000067433905 295240947 /nfs/dbraw/zinc/24/09/47/295240947.db2.gz ARRRXECGPORWHU-UHFFFAOYSA-N 2 2 275.316 0.022 50 0 CCAALP C[N@H+](CC(=O)N1CCC[C@@H](CCCO)C1)C1CC[NH2+]CC1 ZINC000534577783 328310705 /nfs/dbraw/zinc/31/07/05/328310705.db2.gz XLCSAWQAQGTTEQ-AWEZNQCLSA-N 2 2 297.443 0.681 50 0 CCAALP C[N@@H+](CC(=O)N1CCC[C@@H](CCCO)C1)C1CC[NH2+]CC1 ZINC000534577783 328310707 /nfs/dbraw/zinc/31/07/07/328310707.db2.gz XLCSAWQAQGTTEQ-AWEZNQCLSA-N 2 2 297.443 0.681 50 0 CCAALP C[C@H](O)C[NH2+]CC[NH2+]Cc1ccc2c(c1)OCO2 ZINC000019871956 326857738 /nfs/dbraw/zinc/85/77/38/326857738.db2.gz FZENBSMNBQICHV-JTQLQIEISA-N 2 2 252.314 0.475 50 0 CCAALP Cc1[nH+]c(N2CCOCC2)ccc1NC(=O)[C@H](C)[NH3+] ZINC000157734035 526970803 /nfs/dbraw/zinc/97/08/03/526970803.db2.gz RLDMJRQGILGPAQ-VIFPVBQESA-N 2 2 264.329 0.512 50 0 CCAALP C[NH2+]C[C@@H](O)C[N@H+](C)C[C@H](O)COc1ccc(C)cc1C ZINC000034132831 818132545 /nfs/dbraw/zinc/13/25/45/818132545.db2.gz FSDQDNNSFMEJJO-CABCVRRESA-N 2 2 296.411 0.555 50 0 CCAALP C[NH2+]C[C@@H](O)C[N@@H+](C)C[C@H](O)COc1ccc(C)cc1C ZINC000034132831 818132549 /nfs/dbraw/zinc/13/25/49/818132549.db2.gz FSDQDNNSFMEJJO-CABCVRRESA-N 2 2 296.411 0.555 50 0 CCAALP O=C(NCc1ccccc1-n1cc[nH+]c1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000828901695 821844961 /nfs/dbraw/zinc/84/49/61/821844961.db2.gz YAEGXVXPJFMZJK-OLZOCXBDSA-N 2 2 286.335 0.211 50 0 CCAALP Cc1nc(N2CC[NH+]([C@H](C)CO)CC2)c(C)c(C)[nH+]1 ZINC000096474576 349618829 /nfs/dbraw/zinc/61/88/29/349618829.db2.gz HWAQZEXIKXKLTD-SNVBAGLBSA-N 2 2 264.373 0.905 50 0 CCAALP C[N@@H+]1CCN(C(=O)Cc2cscn2)CC12CC[NH2+]CC2 ZINC000097137127 349630314 /nfs/dbraw/zinc/63/03/14/349630314.db2.gz JYWKFPUKFCUMCX-UHFFFAOYSA-N 2 2 294.424 0.582 50 0 CCAALP C[N@H+]1CCN(C(=O)Cc2cscn2)CC12CC[NH2+]CC2 ZINC000097137127 349630315 /nfs/dbraw/zinc/63/03/15/349630315.db2.gz JYWKFPUKFCUMCX-UHFFFAOYSA-N 2 2 294.424 0.582 50 0 CCAALP C[NH+](C)Cc1csc(C[N@@H+]2CCO[C@H](C(N)=O)C2)c1 ZINC000097698908 349647056 /nfs/dbraw/zinc/64/70/56/349647056.db2.gz VNPPNHXEJZAVQV-LBPRGKRZSA-N 2 2 283.397 0.496 50 0 CCAALP C[NH+](C)Cc1csc(C[N@H+]2CCO[C@H](C(N)=O)C2)c1 ZINC000097698908 349647059 /nfs/dbraw/zinc/64/70/59/349647059.db2.gz VNPPNHXEJZAVQV-LBPRGKRZSA-N 2 2 283.397 0.496 50 0 CCAALP C[C@@H]([NH2+]C[C@H](O)CO)c1ccc(-n2cc[nH+]c2)cc1 ZINC000003422578 347983138 /nfs/dbraw/zinc/98/31/38/347983138.db2.gz IHVXEPXXCRHSJX-RISCZKNCSA-N 2 2 261.325 0.876 50 0 CCAALP CC[C@H](C1N=NC(=S)N1CC[NH+]1CCOCC1)[NH+](C)C ZINC000019229943 348059145 /nfs/dbraw/zinc/05/91/45/348059145.db2.gz WGWFKINWKADQOB-LLVKDONJSA-N 2 2 299.444 0.912 50 0 CCAALP c1cn(C[C@@H]2CCC[N@@H+](CCn3cncn3)C2)c[nH+]1 ZINC000043027871 348303996 /nfs/dbraw/zinc/30/39/96/348303996.db2.gz XRPJQNSZGVFVLQ-CYBMUJFWSA-N 2 2 260.345 0.887 50 0 CCAALP c1cn(C[C@@H]2CCC[N@H+](CCn3cncn3)C2)c[nH+]1 ZINC000043027871 348303998 /nfs/dbraw/zinc/30/39/98/348303998.db2.gz XRPJQNSZGVFVLQ-CYBMUJFWSA-N 2 2 260.345 0.887 50 0 CCAALP C[C@H](Cn1cc[nH+]c1)NC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000089900905 349411389 /nfs/dbraw/zinc/41/13/89/349411389.db2.gz BRPGULQVYFJQBC-OLZOCXBDSA-N 2 2 295.387 0.292 50 0 CCAALP Cn1cc[nH+]c1C1CC[NH+](Cc2nc(C(N)=O)no2)CC1 ZINC000091951189 180291632 /nfs/dbraw/zinc/29/16/32/180291632.db2.gz BNZKSMQHCHLKEX-UHFFFAOYSA-N 2 2 290.327 0.282 50 0 CCAALP [NH3+][C@@H]1CCN(C(=O)c2ccc(C[NH+]3CCOCC3)cc2)C1 ZINC000132669116 350313750 /nfs/dbraw/zinc/31/37/50/350313750.db2.gz BRJQHHDDTNVFHL-OAHLLOKOSA-N 2 2 289.379 0.692 50 0 CCAALP CN(C)C(=O)C[N@@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195301468 351909092 /nfs/dbraw/zinc/90/90/92/351909092.db2.gz RZIBWDVUICADBR-OAHLLOKOSA-N 2 2 290.411 0.924 50 0 CCAALP CN(C)C(=O)C[N@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195301468 351909095 /nfs/dbraw/zinc/90/90/95/351909095.db2.gz RZIBWDVUICADBR-OAHLLOKOSA-N 2 2 290.411 0.924 50 0 CCAALP CN(C)C(=O)C[NH+]1CC[C@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195301468 351909096 /nfs/dbraw/zinc/90/90/96/351909096.db2.gz RZIBWDVUICADBR-OAHLLOKOSA-N 2 2 290.411 0.924 50 0 CCAALP CN(C)C(=O)C[NH+]1CC[C@H](C[N@@H+](C)Cc2cccnc2)C1 ZINC000195301468 351909098 /nfs/dbraw/zinc/90/90/98/351909098.db2.gz RZIBWDVUICADBR-OAHLLOKOSA-N 2 2 290.411 0.924 50 0 CCAALP COC[C@H](C)Nc1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000219903844 351970697 /nfs/dbraw/zinc/97/06/97/351970697.db2.gz SJAFBTINSFILSX-UEJVZZJDSA-N 2 2 251.334 0.710 50 0 CCAALP COCCCNC(=O)C[N@@H+]1C[C@@H]2C[NH+]3CCCC[C@@H]3[C@H]2C1 ZINC000245289680 352316988 /nfs/dbraw/zinc/31/69/88/352316988.db2.gz DLCBXIADOXVDDX-QLFBSQMISA-N 2 2 295.427 0.555 50 0 CCAALP COCCCNC(=O)C[N@H+]1C[C@@H]2C[NH+]3CCCC[C@@H]3[C@H]2C1 ZINC000245289680 352316991 /nfs/dbraw/zinc/31/69/91/352316991.db2.gz DLCBXIADOXVDDX-QLFBSQMISA-N 2 2 295.427 0.555 50 0 CCAALP COCCCNC(=O)C[NH+]1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@H]2C1 ZINC000245289680 352316995 /nfs/dbraw/zinc/31/69/95/352316995.db2.gz DLCBXIADOXVDDX-QLFBSQMISA-N 2 2 295.427 0.555 50 0 CCAALP COCCCNC(=O)C[NH+]1C[C@@H]2C[N@H+]3CCCC[C@@H]3[C@H]2C1 ZINC000245289680 352316999 /nfs/dbraw/zinc/31/69/99/352316999.db2.gz DLCBXIADOXVDDX-QLFBSQMISA-N 2 2 295.427 0.555 50 0 CCAALP Cc1csc(C[NH+]2CCN([C@H]3CC[NH2+]C3)CC2)n1 ZINC000244718847 352311851 /nfs/dbraw/zinc/31/18/51/352311851.db2.gz LRYLAUIIDPFHGQ-LBPRGKRZSA-N 2 2 266.414 0.931 50 0 CCAALP CCOC(C[N@H+](C)CC(=O)N1CC[NH+](C)CC1)OCC ZINC000585136693 359252035 /nfs/dbraw/zinc/25/20/35/359252035.db2.gz PSRDCTYCGGBOAP-UHFFFAOYSA-N 2 2 287.404 0.091 50 0 CCAALP CCOC(C[N@@H+](C)CC(=O)N1CC[NH+](C)CC1)OCC ZINC000585136693 359252038 /nfs/dbraw/zinc/25/20/38/359252038.db2.gz PSRDCTYCGGBOAP-UHFFFAOYSA-N 2 2 287.404 0.091 50 0 CCAALP C[N@H+](Cc1cc(-c2cccnc2)no1)C[C@@]1(O)CC[NH2+]C1 ZINC000072421780 388962858 /nfs/dbraw/zinc/96/28/58/388962858.db2.gz CHWRPHJNAAGRKP-OAHLLOKOSA-N 2 2 288.351 0.893 50 0 CCAALP C[N@@H+](Cc1cc(-c2cccnc2)no1)C[C@@]1(O)CC[NH2+]C1 ZINC000072421780 388962861 /nfs/dbraw/zinc/96/28/61/388962861.db2.gz CHWRPHJNAAGRKP-OAHLLOKOSA-N 2 2 288.351 0.893 50 0 CCAALP Cn1cc[nH+]c1CN1CCC[C@](O)(C[NH+](C)C)C1 ZINC000072454243 388964726 /nfs/dbraw/zinc/96/47/26/388964726.db2.gz ZCONWDHYOPIHIO-ZDUSSCGKSA-N 2 2 252.362 0.309 50 0 CCAALP C[NH+]1CCN(C(=O)c2ccc(C3CC[NH2+]CC3)nc2)CC1 ZINC000242750516 131081082 /nfs/dbraw/zinc/08/10/82/131081082.db2.gz ZPKRVXRJGSELSP-UHFFFAOYSA-N 2 2 288.395 0.936 50 0 CCAALP CC[N@H+](C)CCNCc1cnc(N2CC[NH+](C)CC2)nc1 ZINC000089960859 135061607 /nfs/dbraw/zinc/06/16/07/135061607.db2.gz MVEUUNPTCFRUOQ-UHFFFAOYSA-N 2 2 292.431 0.270 50 0 CCAALP CC[N@@H+](C)CCNCc1cnc(N2CC[NH+](C)CC2)nc1 ZINC000089960859 135061610 /nfs/dbraw/zinc/06/16/10/135061610.db2.gz MVEUUNPTCFRUOQ-UHFFFAOYSA-N 2 2 292.431 0.270 50 0 CCAALP CCN(C)CC[NH2+]Cc1cnc(N2CC[NH+](C)CC2)nc1 ZINC000089960859 135061612 /nfs/dbraw/zinc/06/16/12/135061612.db2.gz MVEUUNPTCFRUOQ-UHFFFAOYSA-N 2 2 292.431 0.270 50 0 CCAALP [NH3+][C@H]1CCC[C@H]1C(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000085367481 544493529 /nfs/dbraw/zinc/49/35/29/544493529.db2.gz GAZWGONFGNGZMF-CABCVRRESA-N 2 2 288.395 0.853 50 0 CCAALP CCOC(=O)N1CC[C@@H]([NH2+]CCc2[nH]cc[nH+]2)C1 ZINC000534649169 328343695 /nfs/dbraw/zinc/34/36/95/328343695.db2.gz FKIMHBTXGBCORI-SNVBAGLBSA-N 2 2 252.318 0.773 50 0 CCAALP Cc1nc(N2CC[N@@H+](C3CCOCC3)C[C@H](O)C2)cc[nH+]1 ZINC000097819464 534757620 /nfs/dbraw/zinc/75/76/20/534757620.db2.gz FMLLKAYRXSOAOB-AWEZNQCLSA-N 2 2 292.383 0.447 50 0 CCAALP Cc1nc(N2CC[N@H+](C3CCOCC3)C[C@H](O)C2)cc[nH+]1 ZINC000097819464 534757625 /nfs/dbraw/zinc/75/76/25/534757625.db2.gz FMLLKAYRXSOAOB-AWEZNQCLSA-N 2 2 292.383 0.447 50 0 CCAALP NC(=O)C[N@@H+]1CCC[C@H](c2ncnn2-c2cc[nH+]cc2)C1 ZINC000670449174 545235745 /nfs/dbraw/zinc/23/57/45/545235745.db2.gz GVZPMAPXVHLDCM-NSHDSACASA-N 2 2 286.339 0.327 50 0 CCAALP NC(=O)C[N@H+]1CCC[C@H](c2ncnn2-c2cc[nH+]cc2)C1 ZINC000670449174 545235746 /nfs/dbraw/zinc/23/57/46/545235746.db2.gz GVZPMAPXVHLDCM-NSHDSACASA-N 2 2 286.339 0.327 50 0 CCAALP CC(=O)NCc1cc2n(n1)CC[N@H+](CCc1[nH]cc[nH+]1)C2 ZINC000426397638 812768714 /nfs/dbraw/zinc/76/87/14/812768714.db2.gz UHCRITVHCBWHIN-UHFFFAOYSA-N 2 2 288.355 0.301 50 0 CCAALP CC(=O)NCc1cc2n(n1)CC[N@@H+](CCc1[nH]cc[nH+]1)C2 ZINC000426397638 812768720 /nfs/dbraw/zinc/76/87/20/812768720.db2.gz UHCRITVHCBWHIN-UHFFFAOYSA-N 2 2 288.355 0.301 50 0 CCAALP Cn1cc[nH+]c1CCNC(=O)C1(C)CC[NH+](C)CC1 ZINC000426518432 812839354 /nfs/dbraw/zinc/83/93/54/812839354.db2.gz XYZCBOYCFBYWDH-UHFFFAOYSA-N 2 2 264.373 0.811 50 0 CCAALP C[C@H](Cn1cc[nH+]c1)[NH2+]CC1(O)CC[NH+](C)CC1 ZINC000823761182 821534413 /nfs/dbraw/zinc/53/44/13/821534413.db2.gz QWPWKNHSIFFDJZ-GFCCVEGCSA-N 3 2 252.362 0.318 50 0 CCAALP COc1cc(N2CC[C@]3(C2)CCC[NH2+]C3)nc(N)[nH+]1 ZINC000067739494 853866564 /nfs/dbraw/zinc/86/65/64/853866564.db2.gz DBXDFGZNJCDDRK-CYBMUJFWSA-N 2 2 263.345 0.647 50 0 CCAALP c1c[nH+]c(CN2CC[NH+](C3CCOCC3)CC2)[nH]1 ZINC000097575136 349643790 /nfs/dbraw/zinc/64/37/90/349643790.db2.gz VFUXRDMMKGRZGF-UHFFFAOYSA-N 2 2 250.346 0.706 50 0 CCAALP CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]([NH3+])[C@@H]1[NH3+] ZINC000101135855 349661415 /nfs/dbraw/zinc/66/14/15/349661415.db2.gz AIOJNMKYPYMIQY-IKKURHKOSA-N 2 2 280.324 0.127 50 0 CCAALP CC1(C)C[NH+]=C(N2CC[NH+](CCn3cncn3)CC2)S1 ZINC000085821403 179183783 /nfs/dbraw/zinc/18/37/83/179183783.db2.gz CGCPBBNCOSQKGY-UHFFFAOYSA-N 2 2 294.428 0.777 50 0 CCAALP O=C1C[C@@H]([NH2+]C2CC[NH+](Cc3ccccc3)CC2)C(=O)N1 ZINC000036853565 348173207 /nfs/dbraw/zinc/17/32/07/348173207.db2.gz IZSDOALUQLXXEU-CQSZACIVSA-N 2 2 287.363 0.656 50 0 CCAALP Cc1n[nH]cc1C[NH2+]C1CC[NH+](CC(=O)N(C)C)CC1 ZINC000038011414 348222805 /nfs/dbraw/zinc/22/28/05/348222805.db2.gz KIYFHBFHDBNBMM-UHFFFAOYSA-N 2 2 279.388 0.360 50 0 CCAALP Cc1[nH+]ccn1-c1cc(N2CC[NH+](C)CC2)nc2ccnn21 ZINC000065259425 348708820 /nfs/dbraw/zinc/70/88/20/348708820.db2.gz PCLMYXDHNCPWGK-UHFFFAOYSA-N 2 2 297.366 0.975 50 0 CCAALP CC(C)c1nc(C[NH2+]CC2CC[NH+](CCO)CC2)no1 ZINC000069664912 348857589 /nfs/dbraw/zinc/85/75/89/348857589.db2.gz XUYJHROJHITLDQ-UHFFFAOYSA-N 2 2 282.388 0.987 50 0 CCAALP C[N@@H+]1CCCC[C@@H]1C(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000072277914 348919206 /nfs/dbraw/zinc/91/92/06/348919206.db2.gz VBCQVRBZLKUBHQ-VXGBXAGGSA-N 2 2 262.357 0.798 50 0 CCAALP C[N@H+]1CCCC[C@@H]1C(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000072277914 348919210 /nfs/dbraw/zinc/91/92/10/348919210.db2.gz VBCQVRBZLKUBHQ-VXGBXAGGSA-N 2 2 262.357 0.798 50 0 CCAALP Cc1n[nH]c(C)c1[C@@H]([NH3+])C(=O)NCC[NH+]1CCCC1 ZINC000091410138 180148050 /nfs/dbraw/zinc/14/80/50/180148050.db2.gz JBFKNGDUPZUSLH-GFCCVEGCSA-N 2 2 265.361 0.238 50 0 CCAALP Cc1nc(N2C[C@H]([NH3+])[C@@H](CCO)C2)c(C)c(C)[nH+]1 ZINC000092028560 180309448 /nfs/dbraw/zinc/30/94/48/180309448.db2.gz ZRSRGVCKEMFJFA-RYUDHWBXSA-N 2 2 250.346 0.548 50 0 CCAALP Clc1cnn(CC[NH+]2CCN([C@@H]3CC[NH2+]C3)CC2)c1 ZINC000244882756 352315346 /nfs/dbraw/zinc/31/53/46/352315346.db2.gz XYISDPJDVFUTDN-CYBMUJFWSA-N 2 2 283.807 0.516 50 0 CCAALP Cc1[nH+]ccn1CCCN1CC[N@@H+](C)[C@@H](CCO)C1 ZINC000244795817 352313536 /nfs/dbraw/zinc/31/35/36/352313536.db2.gz ROGJUTZYMSFNEG-AWEZNQCLSA-N 2 2 266.389 0.580 50 0 CCAALP Cc1[nH+]ccn1CCCN1CC[N@H+](C)[C@@H](CCO)C1 ZINC000244795817 352313538 /nfs/dbraw/zinc/31/35/38/352313538.db2.gz ROGJUTZYMSFNEG-AWEZNQCLSA-N 2 2 266.389 0.580 50 0 CCAALP Cc1[nH+]ccn1CCC[N@H+]1CCN(C)[C@@H](CCO)C1 ZINC000244795817 352313541 /nfs/dbraw/zinc/31/35/41/352313541.db2.gz ROGJUTZYMSFNEG-AWEZNQCLSA-N 2 2 266.389 0.580 50 0 CCAALP CCCn1cc(CNC(=O)C[N@H+](C)C2CC[NH2+]CC2)cn1 ZINC000584889267 359229424 /nfs/dbraw/zinc/22/94/24/359229424.db2.gz RFUWUPZLPMSLST-UHFFFAOYSA-N 2 2 293.415 0.593 50 0 CCAALP CCCn1cc(CNC(=O)C[N@@H+](C)C2CC[NH2+]CC2)cn1 ZINC000584889267 359229425 /nfs/dbraw/zinc/22/94/25/359229425.db2.gz RFUWUPZLPMSLST-UHFFFAOYSA-N 2 2 293.415 0.593 50 0 CCAALP C[C@H]1C[NH2+]CCN1C(=O)Cc1cn2ccccc2[nH+]1 ZINC000178494959 189121207 /nfs/dbraw/zinc/12/12/07/189121207.db2.gz MPAKAIWUCWTBPJ-NSHDSACASA-N 2 2 258.325 0.697 50 0 CCAALP C[NH+]1CCN(C2CC[NH+](C3CC[NH2+]CC3)CC2)CC1 ZINC000072099160 388960135 /nfs/dbraw/zinc/96/01/35/388960135.db2.gz VVNRVKMOTTTYKS-UHFFFAOYSA-N 3 2 266.433 0.450 50 0 CCAALP CN(Cc1ccoc1)C(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000215261477 389132554 /nfs/dbraw/zinc/13/25/54/389132554.db2.gz VNKYNPDHPLFGFB-UHFFFAOYSA-N 2 2 265.357 0.922 50 0 CCAALP CN(Cc1ccoc1)C(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000215261477 389132557 /nfs/dbraw/zinc/13/25/57/389132557.db2.gz VNKYNPDHPLFGFB-UHFFFAOYSA-N 2 2 265.357 0.922 50 0 CCAALP [NH3+][C@H]1CC[C@@H](C[N@@H+]2CCO[C@]3(C2)C[NH2+]CCOC3)CC1 ZINC000244691584 389204304 /nfs/dbraw/zinc/20/43/04/389204304.db2.gz JFIXZGXGOBCKGX-ZNMIVQPWSA-N 3 2 283.416 0.195 50 0 CCAALP C[NH+](C)CCN(C[C@H]1CCCO1)C(=O)NCc1[nH]cc[nH+]1 ZINC000426535869 389672159 /nfs/dbraw/zinc/67/21/59/389672159.db2.gz MCTDJKDYHDNKEI-GFCCVEGCSA-N 2 2 295.387 0.662 50 0 CCAALP CC[N@@H+]1CCC[C@@H](C(=O)NCCc2[nH]cc[nH+]2)C1 ZINC000426697307 389676767 /nfs/dbraw/zinc/67/67/67/389676767.db2.gz IDQOAIDYGUWSCQ-LLVKDONJSA-N 2 2 250.346 0.800 50 0 CCAALP CC[N@H+]1CCC[C@@H](C(=O)NCCc2[nH]cc[nH+]2)C1 ZINC000426697307 389676771 /nfs/dbraw/zinc/67/67/71/389676771.db2.gz IDQOAIDYGUWSCQ-LLVKDONJSA-N 2 2 250.346 0.800 50 0 CCAALP Cc1[nH+]c(N2CCOCC2)ccc1NC(=O)C(C)(C)[NH3+] ZINC000646255417 390650202 /nfs/dbraw/zinc/65/02/02/390650202.db2.gz LQMBWWMPDSVMLY-UHFFFAOYSA-N 2 2 278.356 0.902 50 0 CCAALP C[NH2+]C[C@@H](O)C[N@H+](C)C[C@@H](O)COc1ccc(C)cc1C ZINC000022205837 171372934 /nfs/dbraw/zinc/37/29/34/171372934.db2.gz FSDQDNNSFMEJJO-HUUCEWRRSA-N 2 2 296.411 0.555 50 0 CCAALP C[NH2+]C[C@@H](O)C[N@@H+](C)C[C@@H](O)COc1ccc(C)cc1C ZINC000022205837 171372936 /nfs/dbraw/zinc/37/29/36/171372936.db2.gz FSDQDNNSFMEJJO-HUUCEWRRSA-N 2 2 296.411 0.555 50 0 CCAALP Cn1ncnc1CCNc1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000222348834 544820085 /nfs/dbraw/zinc/82/00/85/544820085.db2.gz UPODHIZJEPWWBB-UHFFFAOYSA-N 2 2 288.359 0.047 50 0 CCAALP C[NH+]1CCN([C@H]2C[N@H+](Cc3ccsc3)C[C@@H]2O)CC1 ZINC000215230987 277111983 /nfs/dbraw/zinc/11/19/83/277111983.db2.gz NOWQQBYVPRSFSI-KBPBESRZSA-N 2 2 281.425 0.541 50 0 CCAALP C[NH+]1CCN([C@H]2C[N@@H+](Cc3ccsc3)C[C@@H]2O)CC1 ZINC000215230987 277111985 /nfs/dbraw/zinc/11/19/85/277111985.db2.gz NOWQQBYVPRSFSI-KBPBESRZSA-N 2 2 281.425 0.541 50 0 CCAALP O=c1[nH]ccn1CC[NH+]1CCC([NH+]2CCCC2)CC1 ZINC000252481529 280387754 /nfs/dbraw/zinc/38/77/54/280387754.db2.gz CNOBZCHMUQFDGY-UHFFFAOYSA-N 2 2 264.373 0.737 50 0 CCAALP C[C@@H](Cc1cccnc1)NC(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000534587698 328315966 /nfs/dbraw/zinc/31/59/66/328315966.db2.gz OQURPCFSKJQMDW-ZDUSSCGKSA-N 2 2 290.411 0.813 50 0 CCAALP C[C@@H](Cc1cccnc1)NC(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000534587698 328315968 /nfs/dbraw/zinc/31/59/68/328315968.db2.gz OQURPCFSKJQMDW-ZDUSSCGKSA-N 2 2 290.411 0.813 50 0 CCAALP [NH3+]C[C@@H]1CCN(C(=O)C[NH+]2Cc3ccccc3C2)C1 ZINC000534661408 328349570 /nfs/dbraw/zinc/34/95/70/328349570.db2.gz RZDYMMRYNLSDKM-LBPRGKRZSA-N 2 2 259.353 0.809 50 0 CCAALP c1nc(N2CC[NH+](C3CC3)CC2)cc(N2CCOCC2)[nH+]1 ZINC000172380784 335103887 /nfs/dbraw/zinc/10/38/87/335103887.db2.gz YSKHPLJBULZTGJ-UHFFFAOYSA-N 2 2 289.383 0.598 50 0 CCAALP C[NH+](C)CCCn1cc[nH+]c1[C@@H]1CCCN(C(=O)CO)C1 ZINC000095515277 185001525 /nfs/dbraw/zinc/00/15/25/185001525.db2.gz XCZMLKGOZLIIRP-CYBMUJFWSA-N 2 2 294.399 0.533 50 0 CCAALP COCC[N@H+](C)C[C@@H]1CN(Cc2[nH]cc[nH+]2)C[C@@H]1CO ZINC000095351983 349602178 /nfs/dbraw/zinc/60/21/78/349602178.db2.gz KHHBNKIUNJHWMU-CHWSQXEVSA-N 2 2 282.388 0.028 50 0 CCAALP COCC[N@@H+](C)C[C@@H]1CN(Cc2[nH]cc[nH+]2)C[C@@H]1CO ZINC000095351983 349602184 /nfs/dbraw/zinc/60/21/84/349602184.db2.gz KHHBNKIUNJHWMU-CHWSQXEVSA-N 2 2 282.388 0.028 50 0 CCAALP C[NH2+]C[C@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000000227549 347942362 /nfs/dbraw/zinc/94/23/62/347942362.db2.gz AJBTULAKPQTSBZ-ZDUSSCGKSA-N 2 2 279.384 0.398 50 0 CCAALP COCCC[NH+]1CCN(Cc2[nH+]ccn2C)CC1 ZINC000069463990 348847155 /nfs/dbraw/zinc/84/71/55/348847155.db2.gz QEAAKNNYFZTULM-UHFFFAOYSA-N 2 2 252.362 0.574 50 0 CCAALP CC(C)[C@H](CNC(=O)C[N@H+](C)C1CC1)[NH+]1CCN(C)CC1 ZINC000075182168 349026522 /nfs/dbraw/zinc/02/65/22/349026522.db2.gz AKBCHKSDEQAYPP-HNNXBMFYSA-N 2 2 296.459 0.469 50 0 CCAALP CC(C)[C@H](CNC(=O)C[N@@H+](C)C1CC1)[NH+]1CCN(C)CC1 ZINC000075182168 349026529 /nfs/dbraw/zinc/02/65/29/349026529.db2.gz AKBCHKSDEQAYPP-HNNXBMFYSA-N 2 2 296.459 0.469 50 0 CCAALP CC(C)[C@H](CNC(=O)C[N@H+](C)C1CC1)N1CC[NH+](C)CC1 ZINC000075182168 349026534 /nfs/dbraw/zinc/02/65/34/349026534.db2.gz AKBCHKSDEQAYPP-HNNXBMFYSA-N 2 2 296.459 0.469 50 0 CCAALP CC(C)[C@H](CNC(=O)C[N@@H+](C)C1CC1)N1CC[NH+](C)CC1 ZINC000075182168 349026536 /nfs/dbraw/zinc/02/65/36/349026536.db2.gz AKBCHKSDEQAYPP-HNNXBMFYSA-N 2 2 296.459 0.469 50 0 CCAALP [NH3+][C@@H](CO)C(=O)N1CCC(c2[nH+]ccn2CC2CC2)CC1 ZINC000082096484 349291091 /nfs/dbraw/zinc/29/10/91/349291091.db2.gz PPMKECYCVCCLHD-ZDUSSCGKSA-N 2 2 292.383 0.319 50 0 CCAALP CN(Cc1c[nH+]c2ccccn12)C(=O)C[C@H]1C[NH2+]CCO1 ZINC000299781253 354051740 /nfs/dbraw/zinc/05/17/40/354051740.db2.gz DKOBSRGHIMUWKN-ZDUSSCGKSA-N 2 2 288.351 0.671 50 0 CCAALP Cn1cc[nH+]c1CCNc1cc([C@H]2CCOC2)[nH+]c(N)n1 ZINC000299788814 354052715 /nfs/dbraw/zinc/05/27/15/354052715.db2.gz XTZODSDZFLORHT-JTQLQIEISA-N 2 2 288.355 0.951 50 0 CCAALP CN1CC[N@H+](C)[C@H](CNC(=O)CCC[NH+]2CCCC2)C1 ZINC000584904173 359244467 /nfs/dbraw/zinc/24/44/67/359244467.db2.gz NPZUGCALXBQVJB-CQSZACIVSA-N 2 2 282.432 0.224 50 0 CCAALP CN1CC[N@@H+](C)[C@H](CNC(=O)CCC[NH+]2CCCC2)C1 ZINC000584904173 359244470 /nfs/dbraw/zinc/24/44/70/359244470.db2.gz NPZUGCALXBQVJB-CQSZACIVSA-N 2 2 282.432 0.224 50 0 CCAALP O[C@@]1(C[NH+]2CCN(c3nccs3)CC2)CCC[NH2+]C1 ZINC000072453883 388964480 /nfs/dbraw/zinc/96/44/80/388964480.db2.gz RZGXELLUXFQGKN-ZDUSSCGKSA-N 2 2 282.413 0.380 50 0 CCAALP CN(CC[N@H+](C)C1CC1)C(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000364393595 389261568 /nfs/dbraw/zinc/26/15/68/389261568.db2.gz DIJCQDVKYFYPJK-GFCCVEGCSA-N 2 2 276.384 0.998 50 0 CCAALP CC(C)[C@H]([NH3+])C(=O)N1CCN(Cc2[nH+]ccn2C)CC1 ZINC000170070452 389455460 /nfs/dbraw/zinc/45/54/60/389455460.db2.gz VTTCAHPYHOAPGT-ZDUSSCGKSA-N 2 2 279.388 0.048 50 0 CCAALP C[C@H](C(=O)NCC1(C[NH+]2CCOCC2)CC1)n1cc[nH+]c1 ZINC000426424425 389666445 /nfs/dbraw/zinc/66/64/45/389666445.db2.gz XZCYXBRDFFEQLC-CYBMUJFWSA-N 2 2 292.383 0.673 50 0 CCAALP Cn1cnnc1CCNc1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000223289933 544824555 /nfs/dbraw/zinc/82/45/55/544824555.db2.gz MXEOHZQDPFLUMC-UHFFFAOYSA-N 2 2 288.359 0.047 50 0 CCAALP C[C@H]1CN(C(=O)CCn2cc[nH+]c2)C[C@@H]1[NH+]1CCOCC1 ZINC000076051783 278397571 /nfs/dbraw/zinc/39/75/71/278397571.db2.gz KPGHKVPSXLYXRC-KBPBESRZSA-N 2 2 292.383 0.452 50 0 CCAALP CCc1[nH+]ccn1C[C@H](C)[NH2+]Cc1noc(C(N)=O)n1 ZINC000534675334 328355977 /nfs/dbraw/zinc/35/59/77/328355977.db2.gz ZUXKWPKVKFTPMK-QMMMGPOBSA-N 2 2 278.316 0.106 50 0 CCAALP C[C@@H]1CC[NH2+][C@H](C)[C@@H]1NC(=O)/C=C/c1c[nH+]cn1C ZINC000888096670 631290754 /nfs/dbraw/zinc/29/07/54/631290754.db2.gz NYKOPPSRTWSQBF-MNKRUUAMSA-N 2 2 262.357 0.936 50 0 CCAALP O=C(C[NH+]1CCCC1)N1CCC[C@H]([NH+]2CCOCC2)C1 ZINC000011874777 639486580 /nfs/dbraw/zinc/48/65/80/639486580.db2.gz HLDOGYNFXGLECR-AWEZNQCLSA-N 2 2 281.400 0.405 50 0 CCAALP [NH3+][C@@H]1CC[C@H](C(=O)NCC2=CSC3=[NH+]CCN23)C1 ZINC000102009948 349674802 /nfs/dbraw/zinc/67/48/02/349674802.db2.gz TXAUGVADNFCCMV-DTWKUNHWSA-N 2 2 266.370 0.490 50 0 CCAALP CN(Cc1ccc2ccccc2n1)C(=O)[C@@H]1C[C@@H]([NH3+])C[NH2+]1 ZINC000067786329 348784939 /nfs/dbraw/zinc/78/49/39/348784939.db2.gz UJRIAAVIRDXEAR-DOMZBBRYSA-N 2 2 284.363 0.882 50 0 CCAALP C[C@H]([NH2+]C[C@@H]1CCCn2cc[nH+]c21)C(=O)N1CCOCC1 ZINC000089420183 349386329 /nfs/dbraw/zinc/38/63/29/349386329.db2.gz IDYRJJKVVFFRFY-STQMWFEESA-N 2 2 292.383 0.597 50 0 CCAALP C[C@H](CNC(=O)N[C@@H](C)Cn1cc[nH+]c1)[NH+]1CCOCC1 ZINC000089900902 349410943 /nfs/dbraw/zinc/41/09/43/349410943.db2.gz BRPGULQVYFJQBC-QWHCGFSZSA-N 2 2 295.387 0.292 50 0 CCAALP CCOCCNc1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000223775444 351990260 /nfs/dbraw/zinc/99/02/60/351990260.db2.gz HABZLLOXIOBNOT-UHFFFAOYSA-N 2 2 251.334 0.712 50 0 CCAALP CC[C@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1c[nH+]c[nH]1 ZINC000241515740 352305770 /nfs/dbraw/zinc/30/57/70/352305770.db2.gz OHQDQSNFBKQDAM-CMPLNLGQSA-N 2 2 286.401 0.559 50 0 CCAALP C[N@@H+]1CCCNC(=O)C12CC[NH+]([C@H]1CCSC1)CC2 ZINC000584887703 359228363 /nfs/dbraw/zinc/22/83/63/359228363.db2.gz XTAVMUZAHSBCKW-LBPRGKRZSA-N 2 2 283.441 0.778 50 0 CCAALP C[N@H+]1CCCNC(=O)C12CC[NH+]([C@H]1CCSC1)CC2 ZINC000584887703 359228367 /nfs/dbraw/zinc/22/83/67/359228367.db2.gz XTAVMUZAHSBCKW-LBPRGKRZSA-N 2 2 283.441 0.778 50 0 CCAALP CCCCNC(=O)[C@@H](C)[N@@H+]1CCC[C@@](O)(C[NH+](C)C)C1 ZINC000585141950 359252807 /nfs/dbraw/zinc/25/28/07/359252807.db2.gz JPANHIVDIYRGPO-UKRRQHHQSA-N 2 2 285.432 0.680 50 0 CCAALP CCCCNC(=O)[C@@H](C)[N@H+]1CCC[C@@](O)(C[NH+](C)C)C1 ZINC000585141950 359252811 /nfs/dbraw/zinc/25/28/11/359252811.db2.gz JPANHIVDIYRGPO-UKRRQHHQSA-N 2 2 285.432 0.680 50 0 CCAALP Cc1cc(C[N@H+](C)CC(=O)N2CC[NH2+]CC2)ccn1 ZINC000621773984 366862345 /nfs/dbraw/zinc/86/23/45/366862345.db2.gz HSRMBFLZWPZYET-UHFFFAOYSA-N 2 2 262.357 0.254 50 0 CCAALP Cc1cc(C[N@@H+](C)CC(=O)N2CC[NH2+]CC2)ccn1 ZINC000621773984 366862351 /nfs/dbraw/zinc/86/23/51/366862351.db2.gz HSRMBFLZWPZYET-UHFFFAOYSA-N 2 2 262.357 0.254 50 0 CCAALP COCC[NH+](CCOC)C[C@]1(O)CCC[N@H+](C)C1 ZINC000041124022 388861884 /nfs/dbraw/zinc/86/18/84/388861884.db2.gz XVLRCEMZBHDCPL-ZDUSSCGKSA-N 2 2 260.378 0.038 50 0 CCAALP COCC[NH+](CCOC)C[C@]1(O)CCC[N@@H+](C)C1 ZINC000041124022 388861888 /nfs/dbraw/zinc/86/18/88/388861888.db2.gz XVLRCEMZBHDCPL-ZDUSSCGKSA-N 2 2 260.378 0.038 50 0 CCAALP CCc1[nH]c([C@H]2C[N@H+](C)C[C@@H]2C(=O)NCCCO)c(C)[nH+]1 ZINC000071524028 176194152 /nfs/dbraw/zinc/19/41/52/176194152.db2.gz OYAIAMPEFFLBAL-RYUDHWBXSA-N 2 2 294.399 0.424 50 0 CCAALP CCc1[nH]c([C@H]2C[N@@H+](C)C[C@@H]2C(=O)NCCCO)c(C)[nH+]1 ZINC000071524028 176194153 /nfs/dbraw/zinc/19/41/53/176194153.db2.gz OYAIAMPEFFLBAL-RYUDHWBXSA-N 2 2 294.399 0.424 50 0 CCAALP CSc1nc(N[C@@H]2CC[NH2+]C[C@H]2O)cc(C)[nH+]1 ZINC000077505211 177276236 /nfs/dbraw/zinc/27/62/36/177276236.db2.gz JAHPACSJIYPCJE-RKDXNWHRSA-N 2 2 254.359 0.642 50 0 CCAALP CC[NH+]1CCN([C@H]2CC[N@H+](CC(=O)OC(C)C)C2)CC1 ZINC000084789317 544493209 /nfs/dbraw/zinc/49/32/09/544493209.db2.gz FUDVWGIRVCGNDT-AWEZNQCLSA-N 2 2 283.416 0.650 50 0 CCAALP CC[NH+]1CCN([C@H]2CC[N@@H+](CC(=O)OC(C)C)C2)CC1 ZINC000084789317 544493213 /nfs/dbraw/zinc/49/32/13/544493213.db2.gz FUDVWGIRVCGNDT-AWEZNQCLSA-N 2 2 283.416 0.650 50 0 CCAALP Nc1nc(NCCCCO)cc(C2CC([NH3+])C2)[nH+]1 ZINC000223382123 544824084 /nfs/dbraw/zinc/82/40/84/544824084.db2.gz KCUXIVOMKSXRQJ-UHFFFAOYSA-N 2 2 251.334 0.448 50 0 CCAALP C[N@H+](CC(=O)NCCc1[nH]cc[nH+]1)Cc1ccncc1 ZINC000534668509 328346405 /nfs/dbraw/zinc/34/64/05/328346405.db2.gz FNDQLZAVOFHUMY-UHFFFAOYSA-N 2 2 273.340 0.595 50 0 CCAALP C[N@@H+](CC(=O)NCCc1[nH]cc[nH+]1)Cc1ccncc1 ZINC000534668509 328346406 /nfs/dbraw/zinc/34/64/06/328346406.db2.gz FNDQLZAVOFHUMY-UHFFFAOYSA-N 2 2 273.340 0.595 50 0 CCAALP C[C@@H](CN1CC[NH+](C)CC1)[NH2+]CCc1[nH]cc[nH+]1 ZINC000534670156 328347056 /nfs/dbraw/zinc/34/70/56/328347056.db2.gz AZGKQFHHNVFHQI-LBPRGKRZSA-N 3 2 251.378 0.178 50 0 CCAALP Cc1cc[nH+]c(N(C)C[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000195575291 331178778 /nfs/dbraw/zinc/17/87/78/331178778.db2.gz RSVSCEUVMOSUQD-CQSZACIVSA-N 2 2 278.400 0.435 50 0 CCAALP Cc1cc[nH+]c(N(C)C[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000195575291 331178779 /nfs/dbraw/zinc/17/87/79/331178779.db2.gz RSVSCEUVMOSUQD-CQSZACIVSA-N 2 2 278.400 0.435 50 0 CCAALP C[N@@H+](CC(=O)N1CCOCC1)C[C@H]1CC[NH+](C)C1(C)C ZINC000670468095 545236852 /nfs/dbraw/zinc/23/68/52/545236852.db2.gz BJTPHLZYYIASKJ-CYBMUJFWSA-N 2 2 283.416 0.507 50 0 CCAALP C[N@H+](CC(=O)N1CCOCC1)C[C@H]1CC[NH+](C)C1(C)C ZINC000670468095 545236853 /nfs/dbraw/zinc/23/68/53/545236853.db2.gz BJTPHLZYYIASKJ-CYBMUJFWSA-N 2 2 283.416 0.507 50 0 CCAALP C[NH+](CC(=O)N1CCOCC1)C[C@H]1CC[N@H+](C)C1(C)C ZINC000670468095 545236854 /nfs/dbraw/zinc/23/68/54/545236854.db2.gz BJTPHLZYYIASKJ-CYBMUJFWSA-N 2 2 283.416 0.507 50 0 CCAALP C[NH+](CC(=O)N1CCOCC1)C[C@H]1CC[N@@H+](C)C1(C)C ZINC000670468095 545236855 /nfs/dbraw/zinc/23/68/55/545236855.db2.gz BJTPHLZYYIASKJ-CYBMUJFWSA-N 2 2 283.416 0.507 50 0 CCAALP C[N@@H+](Cc1cn(C2CC[NH2+]CC2)nn1)C[C@@H]1CCCO1 ZINC000023543488 623504990 /nfs/dbraw/zinc/50/49/90/623504990.db2.gz PYMJSJONEKIMFI-AWEZNQCLSA-N 2 2 279.388 0.813 50 0 CCAALP C[N@H+](Cc1cn(C2CC[NH2+]CC2)nn1)C[C@@H]1CCCO1 ZINC000023543488 623504997 /nfs/dbraw/zinc/50/49/97/623504997.db2.gz PYMJSJONEKIMFI-AWEZNQCLSA-N 2 2 279.388 0.813 50 0 CCAALP C[C@H](C(=O)N(C)CCCc1[nH+]ccn1C)[NH+](C)C ZINC000426420117 812797613 /nfs/dbraw/zinc/79/76/13/812797613.db2.gz NYLHTTVSMHZFEP-LLVKDONJSA-N 2 2 252.362 0.761 50 0 CCAALP CN(C)c1nc(N2CCC3(C2)CC[NH2+]CC3)cc(N)[nH+]1 ZINC000067770255 853867648 /nfs/dbraw/zinc/86/76/48/853867648.db2.gz OCWMCOLTZIJGAL-UHFFFAOYSA-N 2 2 276.388 0.705 50 0 CCAALP CN(C)c1nc(N)cc(N2CCC3(C2)CC[NH2+]CC3)[nH+]1 ZINC000067770255 853867652 /nfs/dbraw/zinc/86/76/52/853867652.db2.gz OCWMCOLTZIJGAL-UHFFFAOYSA-N 2 2 276.388 0.705 50 0 CCAALP CC[N@@H+]1CC[C@H]([NH2+]C[C@@H]2CCCS2(=O)=O)[C@H](C)C1 ZINC000090466406 349437856 /nfs/dbraw/zinc/43/78/56/349437856.db2.gz SYFKPUVDHOPKDG-AGIUHOORSA-N 2 2 274.430 0.884 50 0 CCAALP CC[N@H+]1CC[C@H]([NH2+]C[C@@H]2CCCS2(=O)=O)[C@H](C)C1 ZINC000090466406 349437857 /nfs/dbraw/zinc/43/78/57/349437857.db2.gz SYFKPUVDHOPKDG-AGIUHOORSA-N 2 2 274.430 0.884 50 0 CCAALP C[NH+](C)CCCn1cc[nH+]c1[C@H]1CCCN(C(=O)CO)C1 ZINC000095515278 185001465 /nfs/dbraw/zinc/00/14/65/185001465.db2.gz XCZMLKGOZLIIRP-ZDUSSCGKSA-N 2 2 294.399 0.533 50 0 CCAALP Nc1cc[nH+]cc1C(=O)N1CC[NH+](CC2CC2)CC1 ZINC000127599586 187319474 /nfs/dbraw/zinc/31/94/74/187319474.db2.gz MQUVDYDHCJXYLG-UHFFFAOYSA-N 2 2 260.341 0.832 50 0 CCAALP [NH3+][C@H]1C[NH2+][C@H](C(=O)NCCCCc2ccccc2)C1 ZINC000067895498 348789164 /nfs/dbraw/zinc/78/91/64/348789164.db2.gz JLSYWRRNZBHMCL-KGLIPLIRSA-N 2 2 261.369 0.815 50 0 CCAALP C[NH+]1CCC([NH+]2CCC(NC(=O)c3cnc[nH]3)CC2)CC1 ZINC000221377039 351978031 /nfs/dbraw/zinc/97/80/31/351978031.db2.gz MHOGGPLFBWNRQF-UHFFFAOYSA-N 2 2 291.399 0.698 50 0 CCAALP COCC[N@@H+]1CCC[C@@H]1C[NH2+]Cc1cncn1C ZINC000237089175 352242193 /nfs/dbraw/zinc/24/21/93/352242193.db2.gz MKONZMJPGUTWOS-GFCCVEGCSA-N 2 2 252.362 0.621 50 0 CCAALP COCC[N@H+]1CCC[C@@H]1C[NH2+]Cc1cncn1C ZINC000237089175 352242197 /nfs/dbraw/zinc/24/21/97/352242197.db2.gz MKONZMJPGUTWOS-GFCCVEGCSA-N 2 2 252.362 0.621 50 0 CCAALP COC[C@H](O)C[N@@H+]1CCN(c2cccc(C)[nH+]2)C[C@H]1C ZINC000245339152 352317243 /nfs/dbraw/zinc/31/72/43/352317243.db2.gz QWLXABIVUXSADI-ZIAGYGMSSA-N 2 2 279.384 0.908 50 0 CCAALP COC[C@H](O)C[N@H+]1CCN(c2cccc(C)[nH+]2)C[C@H]1C ZINC000245339152 352317248 /nfs/dbraw/zinc/31/72/48/352317248.db2.gz QWLXABIVUXSADI-ZIAGYGMSSA-N 2 2 279.384 0.908 50 0 CCAALP Nc1nc(NC[C@@H]2CCCO2)cc([C@H]2C[C@@H]([NH3+])C2)[nH+]1 ZINC000243956739 352308636 /nfs/dbraw/zinc/30/86/36/352308636.db2.gz CCZSJNRMFLYKPK-AEJSXWLSSA-N 2 2 263.345 0.854 50 0 CCAALP CN(CCn1cc[nH+]c1)c1cc([C@@H]2CCOC2)[nH+]c(N)n1 ZINC000299789500 354052822 /nfs/dbraw/zinc/05/28/22/354052822.db2.gz VYLFSKKSXJQHDO-LLVKDONJSA-N 2 2 288.355 0.896 50 0 CCAALP COCCn1cnnc1C[NH2+][C@H](C)Cn1cc[nH+]c1C ZINC000584898155 359237694 /nfs/dbraw/zinc/23/76/94/359237694.db2.gz INKZIXABXCIQFR-LLVKDONJSA-N 2 2 278.360 0.608 50 0 CCAALP [NH3+]C[C@@]1(C(=O)N2CCC(c3c[nH+]c[nH]3)CC2)CCCOC1 ZINC000638117388 374685317 /nfs/dbraw/zinc/68/53/17/374685317.db2.gz LITAJUDDKWKWJX-HNNXBMFYSA-N 2 2 292.383 0.871 50 0 CCAALP [NH3+]C[C@@]1(C(=O)N2CCC(c3c[nH]c[nH+]3)CC2)CCCOC1 ZINC000638117388 374685322 /nfs/dbraw/zinc/68/53/22/374685322.db2.gz LITAJUDDKWKWJX-HNNXBMFYSA-N 2 2 292.383 0.871 50 0 CCAALP Cn1cc[nH+]c1CCC[N@H+](C)C[C@@]1(O)CCC[NH2+]C1 ZINC000072479275 388965715 /nfs/dbraw/zinc/96/57/15/388965715.db2.gz HMCMFLZSXLZSEH-CQSZACIVSA-N 3 2 266.389 0.399 50 0 CCAALP Cn1cc[nH+]c1CCC[N@@H+](C)C[C@@]1(O)CCC[NH2+]C1 ZINC000072479275 388965718 /nfs/dbraw/zinc/96/57/18/388965718.db2.gz HMCMFLZSXLZSEH-CQSZACIVSA-N 3 2 266.389 0.399 50 0 CCAALP C[NH+](C)C1CCN(c2ncnc3c2C[N@H+](C)CC3)CC1 ZINC000065476342 388943513 /nfs/dbraw/zinc/94/35/13/388943513.db2.gz NXOBOOIOGCFQMZ-UHFFFAOYSA-N 2 2 275.400 0.995 50 0 CCAALP C[NH+](C)C1CCN(c2ncnc3c2C[N@@H+](C)CC3)CC1 ZINC000065476342 388943514 /nfs/dbraw/zinc/94/35/14/388943514.db2.gz NXOBOOIOGCFQMZ-UHFFFAOYSA-N 2 2 275.400 0.995 50 0 CCAALP CC(C)n1c[nH+]cc1CN1CCN2CC[N@H+](C)C[C@@H]2C1 ZINC000097155813 389067560 /nfs/dbraw/zinc/06/75/60/389067560.db2.gz HPOTUKFZUDADFC-OAHLLOKOSA-N 2 2 277.416 0.896 50 0 CCAALP CC(C)n1c[nH+]cc1CN1CCN2CC[N@@H+](C)C[C@@H]2C1 ZINC000097155813 389067562 /nfs/dbraw/zinc/06/75/62/389067562.db2.gz HPOTUKFZUDADFC-OAHLLOKOSA-N 2 2 277.416 0.896 50 0 CCAALP O[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1cc2n(n1)CC[NH2+]C2 ZINC000102663040 389075284 /nfs/dbraw/zinc/07/52/84/389075284.db2.gz AHKOQEPXDKXHSH-IMRBUKKESA-N 2 2 262.357 0.474 50 0 CCAALP O[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1cc2n(n1)CC[NH2+]C2 ZINC000102663040 389075287 /nfs/dbraw/zinc/07/52/87/389075287.db2.gz AHKOQEPXDKXHSH-IMRBUKKESA-N 2 2 262.357 0.474 50 0 CCAALP COc1ccc(OCC[NH+]2CCN(C(N)=[NH2+])CC2)cc1 ZINC000006590917 170216658 /nfs/dbraw/zinc/21/66/58/170216658.db2.gz XNSAJWWBGSWAFS-UHFFFAOYSA-N 2 2 278.356 0.585 50 0 CCAALP [NH3+][C@@H]1CCC[C@H]1C(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000085367483 544494309 /nfs/dbraw/zinc/49/43/09/544494309.db2.gz GAZWGONFGNGZMF-HUUCEWRRSA-N 2 2 288.395 0.853 50 0 CCAALP O[C@@H]1CCC[N@H+](CCCNc2cc[nH+]cc2F)C1 ZINC000828627384 821791684 /nfs/dbraw/zinc/79/16/84/821791684.db2.gz JZFLBNAUTUFYBT-LLVKDONJSA-N 2 2 253.321 0.901 50 0 CCAALP O[C@@H]1CCC[N@@H+](CCCNc2cc[nH+]cc2F)C1 ZINC000828627384 821791686 /nfs/dbraw/zinc/79/16/86/821791686.db2.gz JZFLBNAUTUFYBT-LLVKDONJSA-N 2 2 253.321 0.901 50 0 CCAALP C[C@@H]1C[NH+]=C(N2CC[NH+](CCn3cncn3)CC2)S1 ZINC000095408958 349608119 /nfs/dbraw/zinc/60/81/19/349608119.db2.gz PDUCRMCYXSOOPL-LLVKDONJSA-N 2 2 280.401 0.387 50 0 CCAALP C[C@H]1CN(c2cc(N3CC[NH2+]CC3)nc[nH+]2)C[C@H](C)O1 ZINC000038478081 348227301 /nfs/dbraw/zinc/22/73/01/348227301.db2.gz ZQOCAEVYYFOPHX-RYUDHWBXSA-N 2 2 277.372 0.500 50 0 CCAALP [NH3+][C@H]1CCCN(c2cc(N3CCOCC3)[nH+]cn2)C1 ZINC000071383294 348909372 /nfs/dbraw/zinc/90/93/72/348909372.db2.gz JYIUJTXFRRPARW-NSHDSACASA-N 2 2 263.345 0.241 50 0 CCAALP C[N@H+](CC(=O)N[C@@H]1CC[C@@H]([NH3+])C1)Cc1ccccn1 ZINC000071745838 348910048 /nfs/dbraw/zinc/91/00/48/348910048.db2.gz IVKXRXFXKGLJBO-VXGBXAGGSA-N 2 2 262.357 0.509 50 0 CCAALP C[N@@H+](CC(=O)N[C@@H]1CC[C@@H]([NH3+])C1)Cc1ccccn1 ZINC000071745838 348910053 /nfs/dbraw/zinc/91/00/53/348910053.db2.gz IVKXRXFXKGLJBO-VXGBXAGGSA-N 2 2 262.357 0.509 50 0 CCAALP CC(C)[C@@H](CNC(=O)C[N@H+](C)C1CC1)[NH+]1CCN(C)CC1 ZINC000075182167 349026683 /nfs/dbraw/zinc/02/66/83/349026683.db2.gz AKBCHKSDEQAYPP-OAHLLOKOSA-N 2 2 296.459 0.469 50 0 CCAALP CC(C)[C@@H](CNC(=O)C[N@@H+](C)C1CC1)[NH+]1CCN(C)CC1 ZINC000075182167 349026686 /nfs/dbraw/zinc/02/66/86/349026686.db2.gz AKBCHKSDEQAYPP-OAHLLOKOSA-N 2 2 296.459 0.469 50 0 CCAALP CC(C)[C@@H](CNC(=O)C[N@H+](C)C1CC1)N1CC[NH+](C)CC1 ZINC000075182167 349026689 /nfs/dbraw/zinc/02/66/89/349026689.db2.gz AKBCHKSDEQAYPP-OAHLLOKOSA-N 2 2 296.459 0.469 50 0 CCAALP CC(C)[C@@H](CNC(=O)C[N@@H+](C)C1CC1)N1CC[NH+](C)CC1 ZINC000075182167 349026692 /nfs/dbraw/zinc/02/66/92/349026692.db2.gz AKBCHKSDEQAYPP-OAHLLOKOSA-N 2 2 296.459 0.469 50 0 CCAALP C[C@@H]([NH2+]C[C@@H]1CCCn2cc[nH+]c21)C(=O)N1CCOCC1 ZINC000089420184 349385868 /nfs/dbraw/zinc/38/58/68/349385868.db2.gz IDYRJJKVVFFRFY-OLZOCXBDSA-N 2 2 292.383 0.597 50 0 CCAALP CCc1c[nH+]c(N)nc1N(C)C[C@@H](C)[NH+]1CCOCC1 ZINC000091434699 180154393 /nfs/dbraw/zinc/15/43/93/180154393.db2.gz UWWJLYBQJKGYNH-LLVKDONJSA-N 2 2 279.388 0.778 50 0 CCAALP CCn1cc[nH+]c1C1CCN(C(=O)C[NH2+]C)CC1 ZINC000091872930 180278136 /nfs/dbraw/zinc/27/81/36/180278136.db2.gz FFXBHJGUHSLCSO-UHFFFAOYSA-N 2 2 250.346 0.828 50 0 CCAALP Nc1cc(N2CC[N@@H+](Cc3ccccc3)C[C@H](O)C2)nc[nH+]1 ZINC000108276088 186209698 /nfs/dbraw/zinc/20/96/98/186209698.db2.gz NAJUSJMTIFHUMZ-AWEZNQCLSA-N 2 2 299.378 0.742 50 0 CCAALP Nc1nc(NCCCCCO)cc([C@H]2C[C@@H]([NH3+])C2)[nH+]1 ZINC000241081875 352304702 /nfs/dbraw/zinc/30/47/02/352304702.db2.gz YRVJKWDZBJNGAZ-AOOOYVTPSA-N 2 2 265.361 0.838 50 0 CCAALP Cc1cc(N2CCO[C@@H](C[N@@H+](C)CC(N)=O)C2)cc[nH+]1 ZINC000241588313 352305557 /nfs/dbraw/zinc/30/55/57/352305557.db2.gz PBWLBELLEMTNLG-ZDUSSCGKSA-N 2 2 278.356 0.012 50 0 CCAALP Cc1cc(N2CCO[C@@H](C[N@H+](C)CC(N)=O)C2)cc[nH+]1 ZINC000241588313 352305560 /nfs/dbraw/zinc/30/55/60/352305560.db2.gz PBWLBELLEMTNLG-ZDUSSCGKSA-N 2 2 278.356 0.012 50 0 CCAALP Cc1n[nH]cc1C[NH2+]C[C@@H](O)C[NH+]1CCCCC1 ZINC000097197313 389067013 /nfs/dbraw/zinc/06/70/13/389067013.db2.gz YZGGNDGRPRHNLI-CYBMUJFWSA-N 2 2 252.362 0.655 50 0 CCAALP CN(CC[N@H+](C)C1CC1)C(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000364393596 389261505 /nfs/dbraw/zinc/26/15/05/389261505.db2.gz DIJCQDVKYFYPJK-LBPRGKRZSA-N 2 2 276.384 0.998 50 0 CCAALP COc1ccccc1C[NH+]1CCN(C(=O)[C@@H](C)[NH3+])CC1 ZINC000167421157 389446034 /nfs/dbraw/zinc/44/60/34/389446034.db2.gz DRKJVQWUBRPXKR-GFCCVEGCSA-N 2 2 277.368 0.687 50 0 CCAALP O[C@@]1(C[NH+]2CCCC2)CCCN(Cc2[nH]cc[nH+]2)C1 ZINC000077485444 285344840 /nfs/dbraw/zinc/34/48/40/285344840.db2.gz HZXUXGUOWYPMBZ-CQSZACIVSA-N 2 2 264.373 0.832 50 0 CCAALP CCn1nccc1C[NH2+]C[C@]1(O)CCC[N@H+](C)C1 ZINC000046087388 411640326 /nfs/dbraw/zinc/64/03/26/411640326.db2.gz RATZBNVZFSMVJG-CYBMUJFWSA-N 2 2 252.362 0.449 50 0 CCAALP CCn1nccc1C[NH2+]C[C@]1(O)CCC[N@@H+](C)C1 ZINC000046087388 411640332 /nfs/dbraw/zinc/64/03/32/411640332.db2.gz RATZBNVZFSMVJG-CYBMUJFWSA-N 2 2 252.362 0.449 50 0 CCAALP Cc1[nH+]cc(CN2CCC(=O)N(CC[NH+](C)C)CC2)n1C ZINC000823698110 821532125 /nfs/dbraw/zinc/53/21/25/821532125.db2.gz BHNGRYYDGMJPEZ-UHFFFAOYSA-N 2 2 293.415 0.324 50 0 CCAALP COCCn1c[nH+]cc1CN1CC[C@](O)(C[NH+](C)C)C1 ZINC000072151899 854028690 /nfs/dbraw/zinc/02/86/90/854028690.db2.gz PIDSZQKBZBQNAM-AWEZNQCLSA-N 2 2 282.388 0.028 50 0 CCAALP O[C@]1(C[NH2+]CCC2=CSC3=[NH+]CCCN23)CC[NH2+]C1 ZINC000101964322 349673849 /nfs/dbraw/zinc/67/38/49/349673849.db2.gz UPXVURUMLMPJQZ-ZDUSSCGKSA-N 3 2 282.413 0.340 50 0 CCAALP C(NC1=[NH+]CCCN1)C1([NH+]2CCOCC2)CCCCC1 ZINC000058289335 348624799 /nfs/dbraw/zinc/62/47/99/348624799.db2.gz AUCJHOJKGDPDNX-UHFFFAOYSA-N 2 2 280.416 0.960 50 0 CCAALP [NH3+][C@H]1C[NH2+][C@H](C(=O)NCc2ccc3c(c2)OCCCO3)C1 ZINC000067934344 348791025 /nfs/dbraw/zinc/79/10/25/348791025.db2.gz KRYMGKJKHJZKBK-NEPJUHHUSA-N 2 2 291.351 0.153 50 0 CCAALP O=C(NC1CC1)[C@H]1CN(c2cc[nH+]cc2F)CC[NH2+]1 ZINC000072167891 348915889 /nfs/dbraw/zinc/91/58/89/348915889.db2.gz NDSYTHJATWHNOA-LLVKDONJSA-N 2 2 264.304 0.278 50 0 CCAALP [NH3+][C@H]1CCCCN(c2cc(N3CCC(O)CC3)[nH+]cn2)C1 ZINC000082121645 349291304 /nfs/dbraw/zinc/29/13/04/349291304.db2.gz AAJCADLZWMXSFS-LBPRGKRZSA-N 2 2 291.399 0.755 50 0 CCAALP C[N@H+](CCn1cc[nH+]c1)CC(C)(C)N1CCOCC1 ZINC000215989555 351938687 /nfs/dbraw/zinc/93/86/87/351938687.db2.gz DIZMTQOBTNGQON-UHFFFAOYSA-N 2 2 266.389 0.926 50 0 CCAALP C[N@@H+](CCn1cc[nH+]c1)CC(C)(C)N1CCOCC1 ZINC000215989555 351938691 /nfs/dbraw/zinc/93/86/91/351938691.db2.gz DIZMTQOBTNGQON-UHFFFAOYSA-N 2 2 266.389 0.926 50 0 CCAALP O=c1[nH]ccn1CC[NH+]1CCC([N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000244852915 352314822 /nfs/dbraw/zinc/31/48/22/352314822.db2.gz VBRMFSVBGWAHMP-CQSZACIVSA-N 2 2 294.399 0.098 50 0 CCAALP O=c1[nH]ccn1CC[NH+]1CCC([N@H+]2CCC[C@@H](O)C2)CC1 ZINC000244852915 352314826 /nfs/dbraw/zinc/31/48/26/352314826.db2.gz VBRMFSVBGWAHMP-CQSZACIVSA-N 2 2 294.399 0.098 50 0 CCAALP [NH3+]CC[C@@H]1C[N@H+](CCn2cc(Cl)cn2)CCO1 ZINC000252500822 352517157 /nfs/dbraw/zinc/51/71/57/352517157.db2.gz TVXFCCJSRZAHFL-LLVKDONJSA-N 2 2 258.753 0.586 50 0 CCAALP [NH3+]CC[C@@H]1C[N@@H+](CCn2cc(Cl)cn2)CCO1 ZINC000252500822 352517159 /nfs/dbraw/zinc/51/71/59/352517159.db2.gz TVXFCCJSRZAHFL-LLVKDONJSA-N 2 2 258.753 0.586 50 0 CCAALP CN(CC[N@H+](C)C1CC1)C(=O)/C=C\c1c[nH+]cn1C ZINC000606444418 363288832 /nfs/dbraw/zinc/28/88/32/363288832.db2.gz UFKKNLWQWSJENN-SREVYHEPSA-N 2 2 262.357 0.986 50 0 CCAALP CN(CC[N@@H+](C)C1CC1)C(=O)/C=C\c1c[nH+]cn1C ZINC000606444418 363288838 /nfs/dbraw/zinc/28/88/38/363288838.db2.gz UFKKNLWQWSJENN-SREVYHEPSA-N 2 2 262.357 0.986 50 0 CCAALP Cc1[nH+]cn(CCNC(=O)CCC[NH+]2CCOCC2)c1C ZINC000584899328 359239645 /nfs/dbraw/zinc/23/96/45/359239645.db2.gz ITNPQFQSSKBTTD-UHFFFAOYSA-N 2 2 294.399 0.729 50 0 CCAALP CCn1cc[nH+]c1N1CC[NH+](CC(=O)NC(C)C)CC1 ZINC000011695753 388773539 /nfs/dbraw/zinc/77/35/39/388773539.db2.gz TZEDBUIHFKDDSR-UHFFFAOYSA-N 2 2 279.388 0.550 50 0 CCAALP C[N@H+](Cc1cc(-c2cccnc2)no1)C[C@]1(O)CC[NH2+]C1 ZINC000072421779 388962787 /nfs/dbraw/zinc/96/27/87/388962787.db2.gz CHWRPHJNAAGRKP-HNNXBMFYSA-N 2 2 288.351 0.893 50 0 CCAALP C[N@@H+](Cc1cc(-c2cccnc2)no1)C[C@]1(O)CC[NH2+]C1 ZINC000072421779 388962788 /nfs/dbraw/zinc/96/27/88/388962788.db2.gz CHWRPHJNAAGRKP-HNNXBMFYSA-N 2 2 288.351 0.893 50 0 CCAALP [NH3+][C@H]1C[NH2+][C@H](C(=O)N2CCOc3ccc(Cl)cc3C2)C1 ZINC000065422453 388942554 /nfs/dbraw/zinc/94/25/54/388942554.db2.gz JOTBNUYXEKUUQX-NEPJUHHUSA-N 2 2 295.770 0.750 50 0 CCAALP Nc1nc(NCC(=O)N2CCCC2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000219073595 389136750 /nfs/dbraw/zinc/13/67/50/389136750.db2.gz IXSJJMUHKLEVMM-UHFFFAOYSA-N 2 2 290.371 0.298 50 0 CCAALP O=C(Cn1cc[nH+]c1)N1CCC([N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000072168402 176332473 /nfs/dbraw/zinc/33/24/73/176332473.db2.gz JCLQHZWGNCJLSG-CQSZACIVSA-N 2 2 292.383 0.331 50 0 CCAALP O=C(Cn1cc[nH+]c1)N1CCC([N@H+]2CCC[C@@H](O)C2)CC1 ZINC000072168402 176332475 /nfs/dbraw/zinc/33/24/75/176332475.db2.gz JCLQHZWGNCJLSG-CQSZACIVSA-N 2 2 292.383 0.331 50 0 CCAALP C[NH+](C)C[C@@]1(O)CCC[N@H+](Cc2cccnc2N)C1 ZINC000072407305 176397974 /nfs/dbraw/zinc/39/79/74/176397974.db2.gz MGBSCHDMTKEGQT-AWEZNQCLSA-N 2 2 264.373 0.552 50 0 CCAALP C[NH+](C)C[C@@]1(O)CCC[N@@H+](Cc2cccnc2N)C1 ZINC000072407305 176397975 /nfs/dbraw/zinc/39/79/75/176397975.db2.gz MGBSCHDMTKEGQT-AWEZNQCLSA-N 2 2 264.373 0.552 50 0 CCAALP Cc1ccc2[nH+]c(CNC[C@@]3(O)CC[NH2+]C3)cn2c1 ZINC000077486584 177274021 /nfs/dbraw/zinc/27/40/21/177274021.db2.gz KTHATJIUJVQJAY-CQSZACIVSA-N 2 2 260.341 0.457 50 0 CCAALP Cc1ccc2nc(C[NH2+]C[C@@]3(O)CC[NH2+]C3)cn2c1 ZINC000077486584 177274022 /nfs/dbraw/zinc/27/40/22/177274022.db2.gz KTHATJIUJVQJAY-CQSZACIVSA-N 2 2 260.341 0.457 50 0 CCAALP C[N@@H+]1CCO[C@@H]2CN(CCC[NH+]3CCCCC3)C[C@@H]21 ZINC000097103405 277123764 /nfs/dbraw/zinc/12/37/64/277123764.db2.gz OAMIZOBROSSKDV-LSDHHAIUSA-N 2 2 267.417 0.877 50 0 CCAALP C[N@H+]1CCO[C@@H]2CN(CCC[NH+]3CCCCC3)C[C@@H]21 ZINC000097103405 277123765 /nfs/dbraw/zinc/12/37/65/277123765.db2.gz OAMIZOBROSSKDV-LSDHHAIUSA-N 2 2 267.417 0.877 50 0 CCAALP CN1CCO[C@@H]2C[N@H+](CCC[NH+]3CCCCC3)C[C@@H]21 ZINC000097103405 277123766 /nfs/dbraw/zinc/12/37/66/277123766.db2.gz OAMIZOBROSSKDV-LSDHHAIUSA-N 2 2 267.417 0.877 50 0 CCAALP CN1CCO[C@@H]2C[N@@H+](CCC[NH+]3CCCCC3)C[C@@H]21 ZINC000097103405 277123767 /nfs/dbraw/zinc/12/37/67/277123767.db2.gz OAMIZOBROSSKDV-LSDHHAIUSA-N 2 2 267.417 0.877 50 0 CCAALP COCC[N@H+](C)CC(=O)N[C@@H](C)c1[nH]cc(C)[nH+]1 ZINC000534642963 328328976 /nfs/dbraw/zinc/32/89/76/328328976.db2.gz IZNUOIVCNHSSOV-JTQLQIEISA-N 2 2 254.334 0.474 50 0 CCAALP COCC[N@@H+](C)CC(=O)N[C@@H](C)c1[nH]cc(C)[nH+]1 ZINC000534642963 328328977 /nfs/dbraw/zinc/32/89/77/328328977.db2.gz IZNUOIVCNHSSOV-JTQLQIEISA-N 2 2 254.334 0.474 50 0 CCAALP Cn1cc[nH+]c1CCNC(=O)C[N@@H+]1C[C@@H]2CC[C@H]1C2 ZINC000534643002 328329381 /nfs/dbraw/zinc/32/93/81/328329381.db2.gz WFLKAWHSRHAMDP-NEPJUHHUSA-N 2 2 262.357 0.563 50 0 CCAALP Cn1cc[nH+]c1CCNC(=O)C[N@H+]1C[C@@H]2CC[C@H]1C2 ZINC000534643002 328329382 /nfs/dbraw/zinc/32/93/82/328329382.db2.gz WFLKAWHSRHAMDP-NEPJUHHUSA-N 2 2 262.357 0.563 50 0 CCAALP C[C@H](CNS(=O)(=O)C1CC1)[N@H+]1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000426401955 812788878 /nfs/dbraw/zinc/78/88/78/812788878.db2.gz POCJFEHXFWZTDD-LPUQOGTASA-N 2 2 299.440 0.139 50 0 CCAALP C[C@H](CNS(=O)(=O)C1CC1)[N@@H+]1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000426401955 812788888 /nfs/dbraw/zinc/78/88/88/812788888.db2.gz POCJFEHXFWZTDD-LPUQOGTASA-N 2 2 299.440 0.139 50 0 CCAALP C[C@@H]1C[NH2+]CCN1C(=O)Cc1cn2ccccc2[nH+]1 ZINC000124591410 187145007 /nfs/dbraw/zinc/14/50/07/187145007.db2.gz MPAKAIWUCWTBPJ-LLVKDONJSA-N 2 2 258.325 0.697 50 0 CCAALP CCNC(=O)NC(=O)C[N@@H+]1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000097010889 185151494 /nfs/dbraw/zinc/15/14/94/185151494.db2.gz JCOZDAGNBFDPPV-JTQLQIEISA-N 2 2 279.344 0.435 50 0 CCAALP CCNC(=O)NC(=O)C[N@H+]1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000097010889 185151496 /nfs/dbraw/zinc/15/14/96/185151496.db2.gz JCOZDAGNBFDPPV-JTQLQIEISA-N 2 2 279.344 0.435 50 0 CCAALP COC[C@@H]([NH2+]CC(=O)N1CC[NH+](C)CC1)c1ccccc1 ZINC000097033207 185156662 /nfs/dbraw/zinc/15/66/62/185156662.db2.gz GBPXJMPXXMACKK-OAHLLOKOSA-N 2 2 291.395 0.738 50 0 CCAALP COCCn1cc[nH+]c1CN1CCN([C@H]2CC[NH2+]C2)CC1 ZINC000097446857 349641179 /nfs/dbraw/zinc/64/11/79/349641179.db2.gz NNAFWDZZRFAGHF-AWEZNQCLSA-N 2 2 293.415 0.009 50 0 CCAALP CCCC[N@@H+]1CCN(C(=O)Cn2cc[nH+]c2)C[C@@H](O)C1 ZINC000097553229 349643592 /nfs/dbraw/zinc/64/35/92/349643592.db2.gz AIPCNQVCNWEPPQ-ZDUSSCGKSA-N 2 2 280.372 0.188 50 0 CCAALP CCCC[N@H+]1CCN(C(=O)Cn2cc[nH+]c2)C[C@@H](O)C1 ZINC000097553229 349643594 /nfs/dbraw/zinc/64/35/94/349643594.db2.gz AIPCNQVCNWEPPQ-ZDUSSCGKSA-N 2 2 280.372 0.188 50 0 CCAALP Cc1[nH+]cn(-c2cc(N3CC[NH2+]CC3)nc(C)n2)c1C ZINC000206580561 282224786 /nfs/dbraw/zinc/22/47/86/282224786.db2.gz XJRCLDCKKVPNKF-UHFFFAOYSA-N 2 2 272.356 0.997 50 0 CCAALP C[NH+](C)CCNC(=O)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000013668970 348029549 /nfs/dbraw/zinc/02/95/49/348029549.db2.gz ZYLVODNDVFOOJH-UHFFFAOYSA-N 2 2 291.395 0.810 50 0 CCAALP COc1cc(N2CCC[C@@H]2Cn2cc[nH+]c2)nc(N)[nH+]1 ZINC000032580898 348135049 /nfs/dbraw/zinc/13/50/49/348135049.db2.gz IOPILCHVKSNNBG-SNVBAGLBSA-N 2 2 274.328 0.933 50 0 CCAALP C[NH2+][C@@H]1CCN(c2cc(NC3(C)CC3)[nH+]c(N)n2)C1 ZINC000072115231 348915030 /nfs/dbraw/zinc/91/50/30/348915030.db2.gz SWMBJEKDAKSPJW-SECBINFHSA-N 2 2 262.361 0.821 50 0 CCAALP C[C@@H]([NH2+]C[C@H]1CCCn2cc[nH+]c21)C(=O)N1CCOCC1 ZINC000089420186 349386298 /nfs/dbraw/zinc/38/62/98/349386298.db2.gz IDYRJJKVVFFRFY-CHWSQXEVSA-N 2 2 292.383 0.597 50 0 CCAALP Cn1cc[nH+]c1CN1C[C@H](CO)[C@H](C[NH+]2CCCC2)C1 ZINC000091974213 180296909 /nfs/dbraw/zinc/29/69/09/180296909.db2.gz XVMUAJVEZBBDSC-ZIAGYGMSSA-N 2 2 278.400 0.556 50 0 CCAALP CN(Cc1ccon1)c1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000219328213 351967460 /nfs/dbraw/zinc/96/74/60/351967460.db2.gz UFKSIAPDLHZFLS-UHFFFAOYSA-N 2 2 274.328 0.888 50 0 CCAALP Cc1csc(C[NH+]2CCN([C@@H]3CC[NH2+]C3)CC2)n1 ZINC000244718846 352311717 /nfs/dbraw/zinc/31/17/17/352311717.db2.gz LRYLAUIIDPFHGQ-GFCCVEGCSA-N 2 2 266.414 0.931 50 0 CCAALP O=c1[nH]ccn1CC[NH+]1CCC([N@@H+]2CCC[C@H](O)C2)CC1 ZINC000244852914 352314043 /nfs/dbraw/zinc/31/40/43/352314043.db2.gz VBRMFSVBGWAHMP-AWEZNQCLSA-N 2 2 294.399 0.098 50 0 CCAALP O=c1[nH]ccn1CC[NH+]1CCC([N@H+]2CCC[C@H](O)C2)CC1 ZINC000244852914 352314047 /nfs/dbraw/zinc/31/40/47/352314047.db2.gz VBRMFSVBGWAHMP-AWEZNQCLSA-N 2 2 294.399 0.098 50 0 CCAALP O[C@H]1COC[C@@H]1[NH2+]C1CC[NH+](Cc2ccco2)CC1 ZINC000584891521 359231911 /nfs/dbraw/zinc/23/19/11/359231911.db2.gz KJTQVIISQYGRDQ-KBPBESRZSA-N 2 2 266.341 0.593 50 0 CCAALP CN1CC[N@H+](C)C[C@H]1C[NH2+]C1CSCCSC1 ZINC000584896089 359236730 /nfs/dbraw/zinc/23/67/30/359236730.db2.gz YWAWQECUJUTWHJ-GFCCVEGCSA-N 2 2 275.487 0.670 50 0 CCAALP CN1CC[N@@H+](C)C[C@H]1C[NH2+]C1CSCCSC1 ZINC000584896089 359236733 /nfs/dbraw/zinc/23/67/33/359236733.db2.gz YWAWQECUJUTWHJ-GFCCVEGCSA-N 2 2 275.487 0.670 50 0 CCAALP C[NH+]1CCC([NH+]2CCN(c3ncccn3)CC2)CC1 ZINC000000757097 388753316 /nfs/dbraw/zinc/75/33/16/388753316.db2.gz HRFQKMIRSUISCK-UHFFFAOYSA-N 2 2 261.373 0.693 50 0 CCAALP O=C(C[C@@H]1COCC[NH2+]1)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000072478950 388965350 /nfs/dbraw/zinc/96/53/50/388965350.db2.gz LFMMIYDUCQRGRY-GFCCVEGCSA-N 2 2 278.356 0.494 50 0 CCAALP [NH3+]CCOc1ccc(F)cc1C(=O)NCCn1cc[nH+]c1 ZINC000426734531 389677550 /nfs/dbraw/zinc/67/75/50/389677550.db2.gz QJUUUZHYDHDZIE-UHFFFAOYSA-N 2 2 292.314 0.790 50 0 CCAALP C[N@H+](Cc1[nH]nc2c1CCCCC2)C[C@]1(O)CC[NH2+]C1 ZINC000077470447 177271937 /nfs/dbraw/zinc/27/19/37/177271937.db2.gz ZFSFUGYRVURYIQ-HNNXBMFYSA-N 2 2 278.400 0.835 50 0 CCAALP C[N@@H+](Cc1[nH]nc2c1CCCCC2)C[C@]1(O)CC[NH2+]C1 ZINC000077470447 177271938 /nfs/dbraw/zinc/27/19/38/177271938.db2.gz ZFSFUGYRVURYIQ-HNNXBMFYSA-N 2 2 278.400 0.835 50 0 CCAALP Cn1c(C[NH+](C)C)nnc1C1CCN(CC[NH3+])CC1 ZINC000077377721 544467516 /nfs/dbraw/zinc/46/75/16/544467516.db2.gz HZIOQIQDJYYERE-UHFFFAOYSA-N 2 2 266.393 0.015 50 0 CCAALP CC[NH+]1CCN(c2nc[nH+]c(N(C)C)c2N)CC1 ZINC000040723397 276204173 /nfs/dbraw/zinc/20/41/73/276204173.db2.gz OCSHNPZFDHYRLW-UHFFFAOYSA-N 2 2 250.350 0.267 50 0 CCAALP CN(Cc1cscn1)C(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000534639325 328335150 /nfs/dbraw/zinc/33/51/50/328335150.db2.gz KJDPGMDMQIQTMZ-UHFFFAOYSA-N 2 2 282.413 0.785 50 0 CCAALP CN(Cc1cscn1)C(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000534639325 328335151 /nfs/dbraw/zinc/33/51/51/328335151.db2.gz KJDPGMDMQIQTMZ-UHFFFAOYSA-N 2 2 282.413 0.785 50 0 CCAALP [NH3+]C[C@H]1CCN(C(=O)C[NH+]2Cc3ccccc3C2)C1 ZINC000534661407 328349408 /nfs/dbraw/zinc/34/94/08/328349408.db2.gz RZDYMMRYNLSDKM-GFCCVEGCSA-N 2 2 259.353 0.809 50 0 CCAALP COc1cc(NCCC[N@@H+]2CCC[C@@H](O)C2)nc(N)[nH+]1 ZINC000824564400 821634933 /nfs/dbraw/zinc/63/49/33/821634933.db2.gz QOVBOWSJJBNWFJ-SNVBAGLBSA-N 2 2 281.360 0.326 50 0 CCAALP COc1cc(NCCC[N@H+]2CCC[C@@H](O)C2)nc(N)[nH+]1 ZINC000824564400 821634936 /nfs/dbraw/zinc/63/49/36/821634936.db2.gz QOVBOWSJJBNWFJ-SNVBAGLBSA-N 2 2 281.360 0.326 50 0 CCAALP COCCC[NH+]1CCN(c2cc[nH+]c(C)n2)CC1 ZINC000097135277 349629587 /nfs/dbraw/zinc/62/95/87/349629587.db2.gz NVPPKFUANNQAGO-UHFFFAOYSA-N 2 2 250.346 0.944 50 0 CCAALP Cn1cc[nH+]c1CCNC(=O)[C@H](C1CC1)[NH+]1CCCC1 ZINC000097376445 349639849 /nfs/dbraw/zinc/63/98/49/349639849.db2.gz SYAJNUFHLWANHM-AWEZNQCLSA-N 2 2 276.384 0.953 50 0 CCAALP CC[C@H](C(N)=O)[NH+]1CCN(C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1 ZINC000119751232 349952139 /nfs/dbraw/zinc/95/21/39/349952139.db2.gz LLVUMWWIXWIVBW-IZGVIRRGSA-N 2 2 294.443 0.493 50 0 CCAALP CC[C@H](C(N)=O)[NH+]1CCN(C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1 ZINC000119751232 349952141 /nfs/dbraw/zinc/95/21/41/349952141.db2.gz LLVUMWWIXWIVBW-IZGVIRRGSA-N 2 2 294.443 0.493 50 0 CCAALP CC[C@H](C(N)=O)N1CC[NH+](C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1 ZINC000119751232 349952143 /nfs/dbraw/zinc/95/21/43/349952143.db2.gz LLVUMWWIXWIVBW-IZGVIRRGSA-N 2 2 294.443 0.493 50 0 CCAALP CC[C@H](C(N)=O)N1CC[NH+](C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1 ZINC000119751232 349952145 /nfs/dbraw/zinc/95/21/45/349952145.db2.gz LLVUMWWIXWIVBW-IZGVIRRGSA-N 2 2 294.443 0.493 50 0 CCAALP Cc1[nH+]c2ccccc2n1CCNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000040828720 348244250 /nfs/dbraw/zinc/24/42/50/348244250.db2.gz VTOMPDDKERYYJC-WCQYABFASA-N 2 2 288.351 0.184 50 0 CCAALP O=C(NC1CC1)[C@@H]1CN(c2cc[nH+]cc2F)CC[NH2+]1 ZINC000072167890 348915685 /nfs/dbraw/zinc/91/56/85/348915685.db2.gz NDSYTHJATWHNOA-NSHDSACASA-N 2 2 264.304 0.278 50 0 CCAALP CN(CC[N@H+](C)[C@@H]1CCN(C)C1=O)C1CC[NH+](C)CC1 ZINC000089375215 349383480 /nfs/dbraw/zinc/38/34/80/349383480.db2.gz OYKJIWWQZXOELJ-CQSZACIVSA-N 2 2 282.432 0.175 50 0 CCAALP CN(CC[N@@H+](C)[C@@H]1CCN(C)C1=O)C1CC[NH+](C)CC1 ZINC000089375215 349383481 /nfs/dbraw/zinc/38/34/81/349383481.db2.gz OYKJIWWQZXOELJ-CQSZACIVSA-N 2 2 282.432 0.175 50 0 CCAALP CN(CC[N@H+](C)C1CC[NH+](C)CC1)[C@@H]1CCN(C)C1=O ZINC000089375215 349383482 /nfs/dbraw/zinc/38/34/82/349383482.db2.gz OYKJIWWQZXOELJ-CQSZACIVSA-N 2 2 282.432 0.175 50 0 CCAALP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)[C@@H]1CCN(C)C1=O ZINC000089375215 349383483 /nfs/dbraw/zinc/38/34/83/349383483.db2.gz OYKJIWWQZXOELJ-CQSZACIVSA-N 2 2 282.432 0.175 50 0 CCAALP CCn1cc[nH+]c1[C@@H]1CCC[N@H+](CCC(N)=O)C1 ZINC000091551441 180189304 /nfs/dbraw/zinc/18/93/04/180189304.db2.gz BPTYJPHVQSHPFO-LLVKDONJSA-N 2 2 250.346 0.958 50 0 CCAALP CCn1cc[nH+]c1[C@@H]1CCC[N@@H+](CCC(N)=O)C1 ZINC000091551441 180189305 /nfs/dbraw/zinc/18/93/05/180189305.db2.gz BPTYJPHVQSHPFO-LLVKDONJSA-N 2 2 250.346 0.958 50 0 CCAALP Cc1cc(N2C[C@H](CO)[C@H](C[NH+](C)C)C2)nc[nH+]1 ZINC000091636228 180210846 /nfs/dbraw/zinc/21/08/46/180210846.db2.gz KHDOGLBAXUGKKC-VXGBXAGGSA-N 2 2 250.346 0.391 50 0 CCAALP C[NH+]1CCN(C(=O)C[NH2+][C@H](CCO)C2CCCCC2)CC1 ZINC000183724056 351389428 /nfs/dbraw/zinc/38/94/28/351389428.db2.gz ZMTKPZRVGRAAGE-OAHLLOKOSA-N 2 2 297.443 0.681 50 0 CCAALP Nc1nc(NCCCn2cccn2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000223517803 351987153 /nfs/dbraw/zinc/98/71/53/351987153.db2.gz LNTGKLHUFUSCEV-UHFFFAOYSA-N 2 2 287.371 0.962 50 0 CCAALP C[N@@H+]1CCO[C@H]2CN(CCC[NH+]3CCCCC3)C[C@H]21 ZINC000253370231 283036129 /nfs/dbraw/zinc/03/61/29/283036129.db2.gz OAMIZOBROSSKDV-CABCVRRESA-N 2 2 267.417 0.877 50 0 CCAALP C[N@H+]1CCO[C@H]2CN(CCC[NH+]3CCCCC3)C[C@H]21 ZINC000253370231 283036130 /nfs/dbraw/zinc/03/61/30/283036130.db2.gz OAMIZOBROSSKDV-CABCVRRESA-N 2 2 267.417 0.877 50 0 CCAALP CN1CCO[C@H]2C[N@H+](CCC[NH+]3CCCCC3)C[C@H]21 ZINC000253370231 283036131 /nfs/dbraw/zinc/03/61/31/283036131.db2.gz OAMIZOBROSSKDV-CABCVRRESA-N 2 2 267.417 0.877 50 0 CCAALP CN1CCO[C@H]2C[N@@H+](CCC[NH+]3CCCCC3)C[C@H]21 ZINC000253370231 283036132 /nfs/dbraw/zinc/03/61/32/283036132.db2.gz OAMIZOBROSSKDV-CABCVRRESA-N 2 2 267.417 0.877 50 0 CCAALP CNc1nc([C@@H]2CCC[NH2+]C2)nc2c1C[N@H+](C)CC2 ZINC000035605793 388837842 /nfs/dbraw/zinc/83/78/42/388837842.db2.gz FKANRKASGAGNSW-SNVBAGLBSA-N 2 2 261.373 0.973 50 0 CCAALP CNc1nc([C@@H]2CCC[NH2+]C2)nc2c1C[N@@H+](C)CC2 ZINC000035605793 388837845 /nfs/dbraw/zinc/83/78/45/388837845.db2.gz FKANRKASGAGNSW-SNVBAGLBSA-N 2 2 261.373 0.973 50 0 CCAALP CCCn1cc[nH+]c1CN1CC[C@](O)(C[NH+](C)C)C1 ZINC000072432449 388963912 /nfs/dbraw/zinc/96/39/12/388963912.db2.gz VOXQURBSOACNJA-AWEZNQCLSA-N 2 2 266.389 0.792 50 0 CCAALP O[C@]1(C[NH+]2CCN(c3cccnc3)CC2)CCC[NH2+]C1 ZINC000072474029 388965148 /nfs/dbraw/zinc/96/51/48/388965148.db2.gz LCIOSNBVAOMMGM-OAHLLOKOSA-N 2 2 276.384 0.318 50 0 CCAALP O=C(CCn1cc[nH+]c1)NCC1(C[NH+]2CCOCC2)CC1 ZINC000426380273 389664563 /nfs/dbraw/zinc/66/45/63/389664563.db2.gz AYFGGVNQZKJZSW-UHFFFAOYSA-N 2 2 292.383 0.502 50 0 CCAALP Cn1cc[nH+]c1CNc1cc([C@@H]2CCOC2)[nH+]c(N)n1 ZINC000426498526 411819938 /nfs/dbraw/zinc/81/99/38/411819938.db2.gz KJNHJZZLPVFHBK-SECBINFHSA-N 2 2 274.328 0.330 50 0 CCAALP O=C([C@H]1C=CC[NH2+]1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000534667866 328346248 /nfs/dbraw/zinc/34/62/48/328346248.db2.gz MFMLMHCUTBOUBR-OAHLLOKOSA-N 2 2 289.354 0.998 50 0 CCAALP CC[NH+]1CCC(CNC(=O)CSC)([NH+](C)C)CC1 ZINC000534672426 328348032 /nfs/dbraw/zinc/34/80/32/328348032.db2.gz RUSLFQDFXHSKSR-UHFFFAOYSA-N 2 2 273.446 0.882 50 0 CCAALP C[C@@H](Cn1cc[nH+]c1)[NH2+]CC1(CN2CC[NH+](C)CC2)CC1 ZINC000534673737 328348748 /nfs/dbraw/zinc/34/87/48/328348748.db2.gz XTEKNWAPUDHJPI-HNNXBMFYSA-N 3 2 291.443 0.889 50 0 CCAALP CC(C)Cn1c[nH+]cc1CNC(=O)N[C@H]1CC[NH2+]C1 ZINC000670438670 545235116 /nfs/dbraw/zinc/23/51/16/545235116.db2.gz AGMLOUVVEFTOIY-NSHDSACASA-N 2 2 265.361 0.700 50 0 CCAALP Cc1c[nH+]ccc1NCCNC(=O)c1coc(C[NH3+])n1 ZINC000670460091 545236629 /nfs/dbraw/zinc/23/66/29/545236629.db2.gz UFQTZDWDIGICGB-UHFFFAOYSA-N 2 2 275.312 0.101 50 0 CCAALP CC(C)[N@@H+]1CCO[C@@H](CC(=O)NCCc2c[nH+]c[nH]2)C1 ZINC000097805632 529051388 /nfs/dbraw/zinc/05/13/88/529051388.db2.gz LXIDGRKUERVQQX-ZDUSSCGKSA-N 2 2 280.372 0.568 50 0 CCAALP CC(C)[N@H+]1CCO[C@@H](CC(=O)NCCc2c[nH+]c[nH]2)C1 ZINC000097805632 529051393 /nfs/dbraw/zinc/05/13/93/529051393.db2.gz LXIDGRKUERVQQX-ZDUSSCGKSA-N 2 2 280.372 0.568 50 0 CCAALP CC(C)[N@@H+]1CCO[C@@H](CC(=O)NCCc2c[nH]c[nH+]2)C1 ZINC000097805632 529051398 /nfs/dbraw/zinc/05/13/98/529051398.db2.gz LXIDGRKUERVQQX-ZDUSSCGKSA-N 2 2 280.372 0.568 50 0 CCAALP CC(C)[N@H+]1CCO[C@@H](CC(=O)NCCc2c[nH]c[nH+]2)C1 ZINC000097805632 529051406 /nfs/dbraw/zinc/05/14/06/529051406.db2.gz LXIDGRKUERVQQX-ZDUSSCGKSA-N 2 2 280.372 0.568 50 0 CCAALP Cc1nn(CCO)cc1C[N@@H+](C)C[C@@]1(C)CC[NH+](C)C1 ZINC000952983862 649614536 /nfs/dbraw/zinc/61/45/36/649614536.db2.gz YGECQTNXZSAVQY-HNNXBMFYSA-N 2 2 280.416 0.957 50 0 CCAALP Cc1nn(CCO)cc1C[N@H+](C)C[C@@]1(C)CC[NH+](C)C1 ZINC000952983862 649614538 /nfs/dbraw/zinc/61/45/38/649614538.db2.gz YGECQTNXZSAVQY-HNNXBMFYSA-N 2 2 280.416 0.957 50 0 CCAALP Cc1nn(CCO)cc1C[NH+](C)C[C@@]1(C)CC[N@H+](C)C1 ZINC000952983862 649614541 /nfs/dbraw/zinc/61/45/41/649614541.db2.gz YGECQTNXZSAVQY-HNNXBMFYSA-N 2 2 280.416 0.957 50 0 CCAALP Cc1nn(CCO)cc1C[NH+](C)C[C@@]1(C)CC[N@@H+](C)C1 ZINC000952983862 649614543 /nfs/dbraw/zinc/61/45/43/649614543.db2.gz YGECQTNXZSAVQY-HNNXBMFYSA-N 2 2 280.416 0.957 50 0 CCAALP C[C@@H](Cn1cc[nH+]c1)[NH2+]CC1(O)CC[NH+](C)CC1 ZINC000823761183 821534952 /nfs/dbraw/zinc/53/49/52/821534952.db2.gz QWPWKNHSIFFDJZ-LBPRGKRZSA-N 3 2 252.362 0.318 50 0 CCAALP CN(C)c1nccnc1NCC1([NH+](C)C)CC[NH+](C)CC1 ZINC000823759411 821535149 /nfs/dbraw/zinc/53/51/49/821535149.db2.gz FZNOKZJCZGBUPY-UHFFFAOYSA-N 2 2 292.431 0.981 50 0 CCAALP [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCCOc1ccccc1F ZINC000828116133 821728833 /nfs/dbraw/zinc/72/88/33/821728833.db2.gz QFNKBHVVGDXXHZ-LBPRGKRZSA-N 2 2 292.314 0.614 50 0 CCAALP O[C@H]1CCC[N@H+](CCCNc2cc[nH+]cc2F)C1 ZINC000828627385 821791333 /nfs/dbraw/zinc/79/13/33/821791333.db2.gz JZFLBNAUTUFYBT-NSHDSACASA-N 2 2 253.321 0.901 50 0 CCAALP O[C@H]1CCC[N@@H+](CCCNc2cc[nH+]cc2F)C1 ZINC000828627385 821791335 /nfs/dbraw/zinc/79/13/35/821791335.db2.gz JZFLBNAUTUFYBT-NSHDSACASA-N 2 2 253.321 0.901 50 0 CCAALP CC[N@@H+]1CCC[C@@H]1CNc1c(=O)c(=O)c1NCC[NH+](C)C ZINC000101691304 349668502 /nfs/dbraw/zinc/66/85/02/349668502.db2.gz QLVCHKBESSZYBH-LLVKDONJSA-N 2 2 294.399 0.152 50 0 CCAALP CC[N@H+]1CCC[C@@H]1CNc1c(=O)c(=O)c1NCC[NH+](C)C ZINC000101691304 349668504 /nfs/dbraw/zinc/66/85/04/349668504.db2.gz QLVCHKBESSZYBH-LLVKDONJSA-N 2 2 294.399 0.152 50 0 CCAALP Cc1cc(C)nc(NC(N)=[NH+]N2CC[NH+](C)CC2)n1 ZINC000004427480 347995243 /nfs/dbraw/zinc/99/52/43/347995243.db2.gz JTZQFAZTFCIINH-UHFFFAOYSA-N 2 2 263.349 0.192 50 0 CCAALP COCCC(=O)N[C@@H]1CCC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000014977902 348037555 /nfs/dbraw/zinc/03/75/55/348037555.db2.gz YHSVOUAVKMAVMF-CYBMUJFWSA-N 2 2 283.416 0.698 50 0 CCAALP COCCC(=O)N[C@@H]1CCC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000014977902 348037559 /nfs/dbraw/zinc/03/75/59/348037559.db2.gz YHSVOUAVKMAVMF-CYBMUJFWSA-N 2 2 283.416 0.698 50 0 CCAALP CCN(C)c1cc(N2CCN3CC[N@H+](C)C[C@@H]3C2)nc[nH+]1 ZINC000067772868 348784725 /nfs/dbraw/zinc/78/47/25/348784725.db2.gz IBYHALWLYAZVAH-CYBMUJFWSA-N 2 2 290.415 0.369 50 0 CCAALP CCN(C)c1cc(N2CCN3CC[N@@H+](C)C[C@@H]3C2)nc[nH+]1 ZINC000067772868 348784726 /nfs/dbraw/zinc/78/47/26/348784726.db2.gz IBYHALWLYAZVAH-CYBMUJFWSA-N 2 2 290.415 0.369 50 0 CCAALP C[C@H]1C[N@H+](CCCO)CCN1Cc1[nH+]ccn1C ZINC000072267412 348918034 /nfs/dbraw/zinc/91/80/34/348918034.db2.gz NASPXJICANGURO-LBPRGKRZSA-N 2 2 252.362 0.309 50 0 CCAALP C[C@H]1C[N@@H+](CCCO)CCN1Cc1[nH+]ccn1C ZINC000072267412 348918037 /nfs/dbraw/zinc/91/80/37/348918037.db2.gz NASPXJICANGURO-LBPRGKRZSA-N 2 2 252.362 0.309 50 0 CCAALP CNC(=O)CC[N@@H+]1CCC[C@H](Cc2[nH+]ccn2C)C1 ZINC000090003950 349419427 /nfs/dbraw/zinc/41/94/27/349419427.db2.gz DNRFUNKWISLNKD-GFCCVEGCSA-N 2 2 264.373 0.811 50 0 CCAALP CNC(=O)CC[N@H+]1CCC[C@H](Cc2[nH+]ccn2C)C1 ZINC000090003950 349419429 /nfs/dbraw/zinc/41/94/29/349419429.db2.gz DNRFUNKWISLNKD-GFCCVEGCSA-N 2 2 264.373 0.811 50 0 CCAALP COCC[N@H+](C)C[C@@H]1C[NH+](Cc2cccnc2)C[C@@H]1CO ZINC000091365247 180142505 /nfs/dbraw/zinc/14/25/05/180142505.db2.gz BGWOKVFGZPZANR-HZPDHXFCSA-N 2 2 293.411 0.700 50 0 CCAALP COCC[N@@H+](C)C[C@@H]1C[NH+](Cc2cccnc2)C[C@@H]1CO ZINC000091365247 180142506 /nfs/dbraw/zinc/14/25/06/180142506.db2.gz BGWOKVFGZPZANR-HZPDHXFCSA-N 2 2 293.411 0.700 50 0 CCAALP COCC[NH+](C)C[C@@H]1C[N@H+](Cc2cccnc2)C[C@@H]1CO ZINC000091365247 180142507 /nfs/dbraw/zinc/14/25/07/180142507.db2.gz BGWOKVFGZPZANR-HZPDHXFCSA-N 2 2 293.411 0.700 50 0 CCAALP COCC[NH+](C)C[C@@H]1C[N@@H+](Cc2cccnc2)C[C@@H]1CO ZINC000091365247 180142508 /nfs/dbraw/zinc/14/25/08/180142508.db2.gz BGWOKVFGZPZANR-HZPDHXFCSA-N 2 2 293.411 0.700 50 0 CCAALP CN(C)C(=O)C[N@@H+]1C[C@@H]2CC[C@H](C1)N(Cc1[nH]cc[nH+]1)C2 ZINC000091563025 180192609 /nfs/dbraw/zinc/19/26/09/180192609.db2.gz NEOLCNWPFNDCKX-QWHCGFSZSA-N 2 2 291.399 0.394 50 0 CCAALP CN(C)C(=O)C[N@H+]1C[C@@H]2CC[C@H](C1)N(Cc1[nH]cc[nH+]1)C2 ZINC000091563025 180192611 /nfs/dbraw/zinc/19/26/11/180192611.db2.gz NEOLCNWPFNDCKX-QWHCGFSZSA-N 2 2 291.399 0.394 50 0 CCAALP NC(=O)[C@@H]1CCC[N@@H+]1C1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1 ZINC000222063441 283320699 /nfs/dbraw/zinc/32/06/99/283320699.db2.gz VZJIJBFVTICQGJ-ILXRZTDVSA-N 2 2 295.427 0.704 50 0 CCAALP NC(=O)[C@@H]1CCC[N@H+]1C1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1 ZINC000222063441 283320703 /nfs/dbraw/zinc/32/07/03/283320703.db2.gz VZJIJBFVTICQGJ-ILXRZTDVSA-N 2 2 295.427 0.704 50 0 CCAALP CC(C)Cn1cncc1C[NH2+]C[C@]1(O)CC[NH2+]C1 ZINC000072454734 388965005 /nfs/dbraw/zinc/96/50/05/388965005.db2.gz HTSJEAXXEMRYQH-ZDUSSCGKSA-N 2 2 252.362 0.353 50 0 CCAALP CC(C)Cn1c[nH+]cc1CNC[C@]1(O)CC[NH2+]C1 ZINC000072454734 388965008 /nfs/dbraw/zinc/96/50/08/388965008.db2.gz HTSJEAXXEMRYQH-ZDUSSCGKSA-N 2 2 252.362 0.353 50 0 CCAALP CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CC(C[NH3+])C2)C1 ZINC000035572043 172267953 /nfs/dbraw/zinc/26/79/53/172267953.db2.gz TXYPKNNBJAQGLR-NSHDSACASA-N 2 2 255.362 0.886 50 0 CCAALP Cc1[nH+]c2cc(C[NH2+]C[C@@]3(O)CC[NH2+]C3)ccc2n1C ZINC000077419118 177265200 /nfs/dbraw/zinc/26/52/00/177265200.db2.gz QTGCSBQCDPZNBK-OAHLLOKOSA-N 3 2 274.368 0.696 50 0 CCAALP COc1cc(N2CC[C@@]3(C2)CCC[NH2+]C3)nc(N)[nH+]1 ZINC000067739493 853866518 /nfs/dbraw/zinc/86/65/18/853866518.db2.gz DBXDFGZNJCDDRK-ZDUSSCGKSA-N 2 2 263.345 0.647 50 0 CCAALP Cn1cc(CCNc2cc(C3CC([NH3+])C3)[nH+]c(N)n2)cn1 ZINC000219823606 230396975 /nfs/dbraw/zinc/39/69/75/230396975.db2.gz LMQHPUQCNBVRKD-UHFFFAOYSA-N 2 2 287.371 0.652 50 0 CCAALP C[C@@H](CO)[NH+]1CCN(c2cc(NCC3CC3)[nH+]cn2)CC1 ZINC000095442169 349611997 /nfs/dbraw/zinc/61/19/97/349611997.db2.gz KYMQOFBJUJOWNL-LBPRGKRZSA-N 2 2 291.399 0.801 50 0 CCAALP O=C([C@H]1CCC[NH2+]1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019410101 348060878 /nfs/dbraw/zinc/06/08/78/348060878.db2.gz IIGYZKGJNXVELX-GFCCVEGCSA-N 2 2 260.341 0.482 50 0 CCAALP COCCn1cc[nH+]c1CN1[C@@H]2CC[C@H]1C[NH2+]CC2 ZINC000065455753 348717007 /nfs/dbraw/zinc/71/70/07/348717007.db2.gz GQWVQXRXXDYRGJ-OLZOCXBDSA-N 2 2 264.373 0.856 50 0 CCAALP C[N@H+](CC(=O)N1[C@@H]2CC[C@H]1C[NH2+]CC2)Cc1ccccn1 ZINC000065500797 348719740 /nfs/dbraw/zinc/71/97/40/348719740.db2.gz GBUSDXUFHRZUCG-CABCVRRESA-N 2 2 288.395 0.866 50 0 CCAALP C[N@@H+](CC(=O)N1[C@@H]2CC[C@H]1C[NH2+]CC2)Cc1ccccn1 ZINC000065500797 348719742 /nfs/dbraw/zinc/71/97/42/348719742.db2.gz GBUSDXUFHRZUCG-CABCVRRESA-N 2 2 288.395 0.866 50 0 CCAALP Cc1nc(CC[NH3+])cc(N(C)Cc2[nH+]ccn2C)n1 ZINC000067654905 348780126 /nfs/dbraw/zinc/78/01/26/348780126.db2.gz ZSGWJQYMYHDSSO-UHFFFAOYSA-N 2 2 260.345 0.656 50 0 CCAALP Cc1nc(C[N@@H+](C)CC2CC[NH+](C[C@@H](C)O)CC2)no1 ZINC000069773455 348860281 /nfs/dbraw/zinc/86/02/81/348860281.db2.gz PISWXFRXUYDHKF-LLVKDONJSA-N 2 2 282.388 0.903 50 0 CCAALP Cc1nc(C[N@H+](C)CC2CC[NH+](C[C@@H](C)O)CC2)no1 ZINC000069773455 348860284 /nfs/dbraw/zinc/86/02/84/348860284.db2.gz PISWXFRXUYDHKF-LLVKDONJSA-N 2 2 282.388 0.903 50 0 CCAALP C[C@H]([NH3+])C(=O)Nc1ccccc1C[NH+]1CCOCC1 ZINC000165647825 350792681 /nfs/dbraw/zinc/79/26/81/350792681.db2.gz XFIJOPAKLQLACV-NSHDSACASA-N 2 2 263.341 0.805 50 0 CCAALP C[C@H](C[NH+]1CCOCC1)C(=O)NCc1ccc[nH+]c1N ZINC000240163590 352304243 /nfs/dbraw/zinc/30/42/43/352304243.db2.gz JCCLASPCLPXYLI-LLVKDONJSA-N 2 2 278.356 0.248 50 0 CCAALP C[N@@H+]1CCCC[C@H]1C(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000257365449 352553772 /nfs/dbraw/zinc/55/37/72/352553772.db2.gz VBCQVRBZLKUBHQ-RYUDHWBXSA-N 2 2 262.357 0.798 50 0 CCAALP C[N@H+]1CCCC[C@H]1C(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000257365449 352553773 /nfs/dbraw/zinc/55/37/73/352553773.db2.gz VBCQVRBZLKUBHQ-RYUDHWBXSA-N 2 2 262.357 0.798 50 0 CCAALP [NH3+][C@@H]1CCCN(C(=O)Cc2cn3ccccc3[nH+]2)C1 ZINC000157717911 188334603 /nfs/dbraw/zinc/33/46/03/188334603.db2.gz GBLKRNLGBXSYSN-LLVKDONJSA-N 2 2 258.325 0.827 50 0 CCAALP C[N@H+](CC(=O)NCc1cccc(CO)c1)C1CC[NH2+]CC1 ZINC000584887681 359226729 /nfs/dbraw/zinc/22/67/29/359226729.db2.gz AAGYZNWWLJLAFO-UHFFFAOYSA-N 2 2 291.395 0.479 50 0 CCAALP C[N@@H+](CC(=O)NCc1cccc(CO)c1)C1CC[NH2+]CC1 ZINC000584887681 359226733 /nfs/dbraw/zinc/22/67/33/359226733.db2.gz AAGYZNWWLJLAFO-UHFFFAOYSA-N 2 2 291.395 0.479 50 0 CCAALP [NH3+]C[C@]1(C(=O)N2CCC(c3c[nH+]c[nH]3)CC2)CCCOC1 ZINC000638117389 374684772 /nfs/dbraw/zinc/68/47/72/374684772.db2.gz LITAJUDDKWKWJX-OAHLLOKOSA-N 2 2 292.383 0.871 50 0 CCAALP [NH3+]C[C@]1(C(=O)N2CCC(c3c[nH]c[nH+]3)CC2)CCCOC1 ZINC000638117389 374684777 /nfs/dbraw/zinc/68/47/77/374684777.db2.gz LITAJUDDKWKWJX-OAHLLOKOSA-N 2 2 292.383 0.871 50 0 CCAALP C[NH+]1CC23CN(c4ccncn4)CC2(C1)C[NH+](C)C3 ZINC000091625072 389023695 /nfs/dbraw/zinc/02/36/95/389023695.db2.gz CKZJUWAUQKEAOJ-UHFFFAOYSA-N 2 2 259.357 0.160 50 0 CCAALP Nc1cc[nH+]cc1C(=O)N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000128137932 389176375 /nfs/dbraw/zinc/17/63/75/389176375.db2.gz OBYXXSMEGCOIMM-NSHDSACASA-N 2 2 260.341 0.974 50 0 CCAALP Nc1cc[nH+]cc1C(=O)N1CC[N@H+]2CCCC[C@H]2C1 ZINC000128137932 389176380 /nfs/dbraw/zinc/17/63/80/389176380.db2.gz OBYXXSMEGCOIMM-NSHDSACASA-N 2 2 260.341 0.974 50 0 CCAALP CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]([NH3+])[C@H]1[NH3+] ZINC000257345536 389269971 /nfs/dbraw/zinc/26/99/71/389269971.db2.gz AIOJNMKYPYMIQY-CLHCLYRXSA-N 2 2 280.324 0.127 50 0 CCAALP C[C@@H]1CN(C(=O)CCCn2cc[nH+]c2)C[C@@H](C)[NH2+]1 ZINC000153560799 389302980 /nfs/dbraw/zinc/30/29/80/389302980.db2.gz UXQAREXGBXBHKC-VXGBXAGGSA-N 2 2 250.346 0.872 50 0 CCAALP C[N@@H+]1CCN(C(=O)CCc2cccc(F)c2)[C@H](C[NH3+])C1 ZINC000170048578 411731894 /nfs/dbraw/zinc/73/18/94/411731894.db2.gz HDUKSJKHMRNPTO-CQSZACIVSA-N 2 2 279.359 0.860 50 0 CCAALP C[N@H+]1CCN(C(=O)CCc2cccc(F)c2)[C@H](C[NH3+])C1 ZINC000170048578 411731897 /nfs/dbraw/zinc/73/18/97/411731897.db2.gz HDUKSJKHMRNPTO-CQSZACIVSA-N 2 2 279.359 0.860 50 0 CCAALP O=C(Cn1cc[nH+]c1)N1CCC([N@@H+]2CCC[C@H](O)C2)CC1 ZINC000072168401 176332150 /nfs/dbraw/zinc/33/21/50/176332150.db2.gz JCLQHZWGNCJLSG-AWEZNQCLSA-N 2 2 292.383 0.331 50 0 CCAALP O=C(Cn1cc[nH+]c1)N1CCC([N@H+]2CCC[C@H](O)C2)CC1 ZINC000072168401 176332151 /nfs/dbraw/zinc/33/21/51/176332151.db2.gz JCLQHZWGNCJLSG-AWEZNQCLSA-N 2 2 292.383 0.331 50 0 CCAALP O=c1[nH]nc(C[NH2+]C[C@@]2(O)CCC[NH2+]C2)c2ccccc12 ZINC000077424447 177265640 /nfs/dbraw/zinc/26/56/40/177265640.db2.gz MBYOBKQJPAATAR-OAHLLOKOSA-N 2 2 288.351 0.127 50 0 CCAALP CN1CC[C@@]2(CN(Cc3[nH]cc[nH+]3)CC[N@@H+]2C)CCC1=O ZINC000091738348 277109767 /nfs/dbraw/zinc/10/97/67/277109767.db2.gz WKGUTGXTRZZGEH-OAHLLOKOSA-N 2 2 291.399 0.538 50 0 CCAALP CN1CC[C@@]2(CN(Cc3[nH]cc[nH+]3)CC[N@H+]2C)CCC1=O ZINC000091738348 277109769 /nfs/dbraw/zinc/10/97/69/277109769.db2.gz WKGUTGXTRZZGEH-OAHLLOKOSA-N 2 2 291.399 0.538 50 0 CCAALP CC(C)[C@H](C(=O)N1CC[NH+](C[C@@H](C)O)CC1)[NH+]1CCCC1 ZINC000069876104 280151188 /nfs/dbraw/zinc/15/11/88/280151188.db2.gz VFPXNEVFYQHSEG-HUUCEWRRSA-N 2 2 297.443 0.632 50 0 CCAALP C[C@@H]1CC[NH2+][C@H](C)[C@@H]1NC(=O)/C=C\c1c[nH+]cn1C ZINC000888096671 631290491 /nfs/dbraw/zinc/29/04/91/631290491.db2.gz NYKOPPSRTWSQBF-RNXOSOPCSA-N 2 2 262.357 0.936 50 0 CCAALP C[C@H](Cn1cc[nH+]c1)[NH2+]CCN1CCC(CO)CC1 ZINC000828719500 821813347 /nfs/dbraw/zinc/81/33/47/821813347.db2.gz DKKSUZFTMSDHMT-CYBMUJFWSA-N 2 2 266.389 0.566 50 0 CCAALP CCCC[N@@H+]1CCN(C(=O)Cn2cc[nH+]c2)C[C@H](O)C1 ZINC000097553228 349643419 /nfs/dbraw/zinc/64/34/19/349643419.db2.gz AIPCNQVCNWEPPQ-CYBMUJFWSA-N 2 2 280.372 0.188 50 0 CCAALP CCCC[N@H+]1CCN(C(=O)Cn2cc[nH+]c2)C[C@H](O)C1 ZINC000097553228 349643421 /nfs/dbraw/zinc/64/34/21/349643421.db2.gz AIPCNQVCNWEPPQ-CYBMUJFWSA-N 2 2 280.372 0.188 50 0 CCAALP CCCn1cc[nH+]c1CN1CCO[C@H](CC[NH3+])C1 ZINC000097632103 349644774 /nfs/dbraw/zinc/64/47/74/349644774.db2.gz NPDPYQLPPUMRJH-GFCCVEGCSA-N 2 2 252.362 0.843 50 0 CCAALP CNc1nc(N2CC[N@H+](C)[C@@H](CCO)C2)[nH+]c2c1CCC2 ZINC000106944010 349735997 /nfs/dbraw/zinc/73/59/97/349735997.db2.gz FSZILWGVNHMJIN-NSHDSACASA-N 2 2 291.399 0.510 50 0 CCAALP CNc1nc(N2CC[N@@H+](C)[C@@H](CCO)C2)[nH+]c2c1CCC2 ZINC000106944010 349735999 /nfs/dbraw/zinc/73/59/99/349735999.db2.gz FSZILWGVNHMJIN-NSHDSACASA-N 2 2 291.399 0.510 50 0 CCAALP Cn1ncc2c1nc[nH+]c2NC[C@H](O)C[NH+]1CCCCC1 ZINC000052131479 348505902 /nfs/dbraw/zinc/50/59/02/348505902.db2.gz KGQDDNAZEUMNIE-NSHDSACASA-N 2 2 290.371 0.622 50 0 CCAALP [NH3+]Cc1ccc(C(=O)N2CC[C@H]([NH+]3CCOCC3)C2)cc1 ZINC000062975631 348674542 /nfs/dbraw/zinc/67/45/42/348674542.db2.gz HTIHTOLHRKLDRU-HNNXBMFYSA-N 2 2 289.379 0.692 50 0 CCAALP [NH3+][C@H]1C[NH2+][C@H](C(=O)NCc2ccccc2Cn2cccn2)C1 ZINC000067603942 348778783 /nfs/dbraw/zinc/77/87/83/348778783.db2.gz LSPPSJWMACQJNR-CABCVRRESA-N 2 2 299.378 0.237 50 0 CCAALP CC(C)CNC(=O)NC(=O)[C@@H](C)[NH2+]C1CC[NH+](C)CC1 ZINC000072299675 348920046 /nfs/dbraw/zinc/92/00/46/348920046.db2.gz PJQLQNMGHAVOLE-LLVKDONJSA-N 2 2 284.404 0.541 50 0 CCAALP C[C@H]1C[C@H]([NH+](C)CC(=O)N2CCOCC2)CC[N@@H+]1C ZINC000076040385 349064515 /nfs/dbraw/zinc/06/45/15/349064515.db2.gz UYUKSNYHGLYJHU-QWHCGFSZSA-N 2 2 269.389 0.260 50 0 CCAALP C[C@H]1C[C@H]([NH+](C)CC(=O)N2CCOCC2)CC[N@H+]1C ZINC000076040385 349064519 /nfs/dbraw/zinc/06/45/19/349064519.db2.gz UYUKSNYHGLYJHU-QWHCGFSZSA-N 2 2 269.389 0.260 50 0 CCAALP C[C@H]1C[C@H]([N@H+](C)CC(=O)N2CCOCC2)CC[NH+]1C ZINC000076040385 349064522 /nfs/dbraw/zinc/06/45/22/349064522.db2.gz UYUKSNYHGLYJHU-QWHCGFSZSA-N 2 2 269.389 0.260 50 0 CCAALP C[C@H]1C[C@H]([N@@H+](C)CC(=O)N2CCOCC2)CC[NH+]1C ZINC000076040385 349064525 /nfs/dbraw/zinc/06/45/25/349064525.db2.gz UYUKSNYHGLYJHU-QWHCGFSZSA-N 2 2 269.389 0.260 50 0 CCAALP CC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1c[nH+]c[nH]1 ZINC000241515741 352305967 /nfs/dbraw/zinc/30/59/67/352305967.db2.gz OHQDQSNFBKQDAM-ZYHUDNBSSA-N 2 2 286.401 0.559 50 0 CCAALP Cn1c(C[NH2+]Cc2cccnc2N)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244763790 352312188 /nfs/dbraw/zinc/31/21/88/352312188.db2.gz OVQWMJFJUDAVND-XYPYZODXSA-N 2 2 287.371 0.287 50 0 CCAALP CN(Cc1c[nH+]c2ccccn12)C(=O)C[C@@H]1C[NH2+]CCO1 ZINC000299781233 354051826 /nfs/dbraw/zinc/05/18/26/354051826.db2.gz DKOBSRGHIMUWKN-CYBMUJFWSA-N 2 2 288.351 0.671 50 0 CCAALP COCCn1cc[nH+]c1CN1CC[C@H]([NH+](C)C)C1 ZINC000214986996 189690149 /nfs/dbraw/zinc/69/01/49/189690149.db2.gz NNOWOUOZWMNOFW-LBPRGKRZSA-N 2 2 252.362 0.665 50 0 CCAALP CC[N@@H+]1CCc2ncnc(N3CC[NH+](C)CC3)c2C1 ZINC000065487570 388943501 /nfs/dbraw/zinc/94/35/01/388943501.db2.gz SWNCANLBXRNBGA-UHFFFAOYSA-N 2 2 261.373 0.606 50 0 CCAALP CC[N@H+]1CCc2ncnc(N3CC[NH+](C)CC3)c2C1 ZINC000065487570 388943504 /nfs/dbraw/zinc/94/35/04/388943504.db2.gz SWNCANLBXRNBGA-UHFFFAOYSA-N 2 2 261.373 0.606 50 0 CCAALP CC[N@@H+]1CC[C@H]([NH2+]C[C@@H]2CCCS2(=O)=O)[C@@H](C)C1 ZINC000195548941 389128768 /nfs/dbraw/zinc/12/87/68/389128768.db2.gz SYFKPUVDHOPKDG-AVGNSLFASA-N 2 2 274.430 0.884 50 0 CCAALP CC[N@H+]1CC[C@H]([NH2+]C[C@@H]2CCCS2(=O)=O)[C@@H](C)C1 ZINC000195548941 389128769 /nfs/dbraw/zinc/12/87/69/389128769.db2.gz SYFKPUVDHOPKDG-AVGNSLFASA-N 2 2 274.430 0.884 50 0 CCAALP CN(CC[N@H+](C)[C@H]1CCN(C)C1=O)C1CC[NH+](C)CC1 ZINC000241587960 389201479 /nfs/dbraw/zinc/20/14/79/389201479.db2.gz OYKJIWWQZXOELJ-AWEZNQCLSA-N 2 2 282.432 0.175 50 0 CCAALP CN(CC[N@@H+](C)[C@H]1CCN(C)C1=O)C1CC[NH+](C)CC1 ZINC000241587960 389201481 /nfs/dbraw/zinc/20/14/81/389201481.db2.gz OYKJIWWQZXOELJ-AWEZNQCLSA-N 2 2 282.432 0.175 50 0 CCAALP CN(CC[N@H+](C)C1CC[NH+](C)CC1)[C@H]1CCN(C)C1=O ZINC000241587960 389201484 /nfs/dbraw/zinc/20/14/84/389201484.db2.gz OYKJIWWQZXOELJ-AWEZNQCLSA-N 2 2 282.432 0.175 50 0 CCAALP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)[C@H]1CCN(C)C1=O ZINC000241587960 389201487 /nfs/dbraw/zinc/20/14/87/389201487.db2.gz OYKJIWWQZXOELJ-AWEZNQCLSA-N 2 2 282.432 0.175 50 0 CCAALP C1C[C@@H]([N@@H+]2CCC[C@@H]([NH+]3CCOCC3)CC2)CO1 ZINC000408522770 389373792 /nfs/dbraw/zinc/37/37/92/389373792.db2.gz DDMJGNVFLIKMMP-ZIAGYGMSSA-N 2 2 254.374 0.962 50 0 CCAALP C1C[C@@H]([N@H+]2CCC[C@@H]([NH+]3CCOCC3)CC2)CO1 ZINC000408522770 389373794 /nfs/dbraw/zinc/37/37/94/389373794.db2.gz DDMJGNVFLIKMMP-ZIAGYGMSSA-N 2 2 254.374 0.962 50 0 CCAALP C[N@H+]1[C@@H]2CC[C@H]1CCN(C(=O)c1cn3c(n1)C[NH2+]CC3)C2 ZINC000072129371 277215546 /nfs/dbraw/zinc/21/55/46/277215546.db2.gz DMMMIAOLOOCKEK-NWDGAFQWSA-N 2 2 289.383 0.295 50 0 CCAALP C[N@@H+]1[C@@H]2CC[C@H]1CCN(C(=O)c1cn3c(n1)C[NH2+]CC3)C2 ZINC000072129371 277215547 /nfs/dbraw/zinc/21/55/47/277215547.db2.gz DMMMIAOLOOCKEK-NWDGAFQWSA-N 2 2 289.383 0.295 50 0 CCAALP C[C@H](O)C[NH+]1CCC(C[NH2+][C@H]2C[C@H](C)OC2=O)CC1 ZINC000106662700 290085559 /nfs/dbraw/zinc/08/55/59/290085559.db2.gz HWLQYKXTLMQJCE-GVXVVHGQSA-N 2 2 270.373 0.373 50 0 CCAALP O=C(N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12)C1(Cn2cc[nH+]c2)CC1 ZINC000534644803 328330201 /nfs/dbraw/zinc/33/02/01/328330201.db2.gz WBNNWQXLUXDYFW-KPWCQOOUSA-N 2 2 286.379 0.872 50 0 CCAALP O=c1cc(C[N@@H+]2CCC[C@@]3(CC[NH2+]C3)C2)[nH]c(=O)[nH]1 ZINC000534636304 328333721 /nfs/dbraw/zinc/33/37/21/328333721.db2.gz HQRMILQCMMRAQD-ZDUSSCGKSA-N 2 2 264.329 0.463 50 0 CCAALP O=c1cc(C[N@H+]2CCC[C@@]3(CC[NH2+]C3)C2)[nH]c(=O)[nH]1 ZINC000534636304 328333722 /nfs/dbraw/zinc/33/37/22/328333722.db2.gz HQRMILQCMMRAQD-ZDUSSCGKSA-N 2 2 264.329 0.463 50 0 CCAALP CCCn1cc[nH+]c1CNC(=O)[C@H](C)C[NH+]1CCOCC1 ZINC000534665400 328344961 /nfs/dbraw/zinc/34/49/61/328344961.db2.gz XNUJERVGIDGYOC-CYBMUJFWSA-N 2 2 294.399 0.878 50 0 CCAALP c1c(C[N@@H+]2CCc3ncccc3C2)nn2c1C[NH2+]CC2 ZINC000072143708 638692681 /nfs/dbraw/zinc/69/26/81/638692681.db2.gz OOAQTZANEJCMSB-UHFFFAOYSA-N 2 2 269.352 0.940 50 0 CCAALP c1c(C[N@H+]2CCc3ncccc3C2)nn2c1C[NH2+]CC2 ZINC000072143708 638692687 /nfs/dbraw/zinc/69/26/87/638692687.db2.gz OOAQTZANEJCMSB-UHFFFAOYSA-N 2 2 269.352 0.940 50 0 CCAALP Cc1n[nH]c2c1CN(C(=O)C[N@@H+](C)C1CC[NH2+]CC1)CC2 ZINC000823666865 821529945 /nfs/dbraw/zinc/52/99/45/821529945.db2.gz CMGXDADUIJYMRW-UHFFFAOYSA-N 2 2 291.399 0.287 50 0 CCAALP Cc1n[nH]c2c1CN(C(=O)C[N@H+](C)C1CC[NH2+]CC1)CC2 ZINC000823666865 821529956 /nfs/dbraw/zinc/52/99/56/821529956.db2.gz CMGXDADUIJYMRW-UHFFFAOYSA-N 2 2 291.399 0.287 50 0 CCAALP C[C@@H](C(=O)NCC1CC[NH+](C)CC1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000823759317 821535701 /nfs/dbraw/zinc/53/57/01/821535701.db2.gz DFLVMOWDHDLKQJ-MJBXVCDLSA-N 2 2 297.443 0.942 50 0 CCAALP C[C@@H](C(=O)NCC1CC[NH+](C)CC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000823759317 821535707 /nfs/dbraw/zinc/53/57/07/821535707.db2.gz DFLVMOWDHDLKQJ-MJBXVCDLSA-N 2 2 297.443 0.942 50 0 CCAALP Cc1[nH+]cc(CN2CC[N@H+](C)[C@H](CCO)C2)n1C ZINC000043053798 840257780 /nfs/dbraw/zinc/25/77/80/840257780.db2.gz LJVVOYPJKVFJPY-GFCCVEGCSA-N 2 2 252.362 0.227 50 0 CCAALP Cc1[nH+]cc(CN2CC[N@@H+](C)[C@H](CCO)C2)n1C ZINC000043053798 840257791 /nfs/dbraw/zinc/25/77/91/840257791.db2.gz LJVVOYPJKVFJPY-GFCCVEGCSA-N 2 2 252.362 0.227 50 0 CCAALP Cn1cc[nH+]c1CCNC(=O)[C@@H](C1CC1)[NH+]1CCCC1 ZINC000097376444 349639937 /nfs/dbraw/zinc/63/99/37/349639937.db2.gz SYAJNUFHLWANHM-CQSZACIVSA-N 2 2 276.384 0.953 50 0 CCAALP [NH2+]=C(NC(=O)CCCCC[NH3+])NC(=O)CCCCC[NH3+] ZINC000004015760 347988081 /nfs/dbraw/zinc/98/80/81/347988081.db2.gz YIWLFBPUDVNNEZ-UHFFFAOYSA-N 3 2 285.392 0.192 50 0 CCAALP Cn1ncc2c1nc[nH+]c2NC[C@@H](O)C[NH+]1CCCCC1 ZINC000052131480 348505350 /nfs/dbraw/zinc/50/53/50/348505350.db2.gz KGQDDNAZEUMNIE-LLVKDONJSA-N 2 2 290.371 0.622 50 0 CCAALP CCCc1nc(C)c(CNC(=O)[C@@H]2C[C@@H]([NH3+])C[NH2+]2)s1 ZINC000067981748 348793319 /nfs/dbraw/zinc/79/33/19/348793319.db2.gz SUMMMRWDECGXAA-ZJUUUORDSA-N 2 2 282.413 0.709 50 0 CCAALP COC(=O)CCC[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC000175010285 351114342 /nfs/dbraw/zinc/11/43/42/351114342.db2.gz OORZHQCEPKXDLE-ZDUSSCGKSA-N 2 2 297.399 0.178 50 0 CCAALP COC(=O)CCC[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC000175010285 351114346 /nfs/dbraw/zinc/11/43/46/351114346.db2.gz OORZHQCEPKXDLE-ZDUSSCGKSA-N 2 2 297.399 0.178 50 0 CCAALP CN(Cc1[nH]cc[nH+]1)c1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000219494351 351968617 /nfs/dbraw/zinc/96/86/17/351968617.db2.gz ZWUUSNBMGRELCJ-UHFFFAOYSA-N 2 2 273.344 0.623 50 0 CCAALP COCCCNC(=O)C[N@@H+]1C[C@@H]2C[NH+]3CCCC[C@H]3[C@@H]2C1 ZINC000245289679 352317127 /nfs/dbraw/zinc/31/71/27/352317127.db2.gz DLCBXIADOXVDDX-KFWWJZLASA-N 2 2 295.427 0.555 50 0 CCAALP COCCCNC(=O)C[N@H+]1C[C@@H]2C[NH+]3CCCC[C@H]3[C@@H]2C1 ZINC000245289679 352317132 /nfs/dbraw/zinc/31/71/32/352317132.db2.gz DLCBXIADOXVDDX-KFWWJZLASA-N 2 2 295.427 0.555 50 0 CCAALP COCCCNC(=O)C[NH+]1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@@H]2C1 ZINC000245289679 352317135 /nfs/dbraw/zinc/31/71/35/352317135.db2.gz DLCBXIADOXVDDX-KFWWJZLASA-N 2 2 295.427 0.555 50 0 CCAALP COCCCNC(=O)C[NH+]1C[C@@H]2C[N@H+]3CCCC[C@H]3[C@@H]2C1 ZINC000245289679 352317139 /nfs/dbraw/zinc/31/71/39/352317139.db2.gz DLCBXIADOXVDDX-KFWWJZLASA-N 2 2 295.427 0.555 50 0 CCAALP C[C@]1(C[NH+]2CCN(c3cccnn3)CC2)CC[NH2+]C1 ZINC000262084105 352576931 /nfs/dbraw/zinc/57/69/31/352576931.db2.gz UDRXYXJWHAZTQC-AWEZNQCLSA-N 2 2 261.373 0.598 50 0 CCAALP C[N@H+](CC(=O)N1CCC2(CCCO2)CC1)C1CC[NH2+]CC1 ZINC000584903024 359244453 /nfs/dbraw/zinc/24/44/53/359244453.db2.gz DYXJNARJIWGTDR-UHFFFAOYSA-N 2 2 295.427 0.842 50 0 CCAALP C[N@@H+](CC(=O)N1CCC2(CCCO2)CC1)C1CC[NH2+]CC1 ZINC000584903024 359244456 /nfs/dbraw/zinc/24/44/56/359244456.db2.gz DYXJNARJIWGTDR-UHFFFAOYSA-N 2 2 295.427 0.842 50 0 CCAALP O=C1NNc2cc[nH+]cc2C(=O)NNc2cc[nH+]cc21 ZINC000000347616 388752977 /nfs/dbraw/zinc/75/29/77/388752977.db2.gz OSJSAIDPNBYJFT-UHFFFAOYSA-N 2 2 270.252 0.304 50 0 CCAALP Cc1[nH+]c[nH]c1CSCCNC(=O)C[C@@H]1COCC[NH2+]1 ZINC000072126495 176320589 /nfs/dbraw/zinc/32/05/89/176320589.db2.gz RDUWTCKFPHCDOV-LLVKDONJSA-N 2 2 298.412 0.446 50 0 CCAALP O[C@]1(C[NH+]2CCN(c3ccccc3)CC2)CC[NH2+]C1 ZINC000072344057 176372748 /nfs/dbraw/zinc/37/27/48/176372748.db2.gz GKDMOBMZXULALX-OAHLLOKOSA-N 2 2 261.369 0.533 50 0 CCAALP CN(C)c1nc(N2C[C@H]([NH3+])[C@@H](C3CC3)C2)cc(N)[nH+]1 ZINC000092045471 273823643 /nfs/dbraw/zinc/82/36/43/273823643.db2.gz YZSVAQLGCHGSHH-ZJUUUORDSA-N 2 2 262.361 0.298 50 0 CCAALP Cc1ccnc(N2CC34C[NH+](C)CC3(C2)C[NH+](C)C4)n1 ZINC000095385387 292767219 /nfs/dbraw/zinc/76/72/19/292767219.db2.gz AYOGJYIKZAFQAN-UHFFFAOYSA-N 2 2 273.384 0.469 50 0 CCAALP O=C([C@H]1C=CC[NH2+]1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000534590727 328317992 /nfs/dbraw/zinc/31/79/92/328317992.db2.gz ZWWGNOPTVRXOBU-CYBMUJFWSA-N 2 2 260.341 0.650 50 0 CCAALP C[N@H+](CC(=O)NCCc1ccco1)C1CC[NH2+]CC1 ZINC000534653080 328338186 /nfs/dbraw/zinc/33/81/86/328338186.db2.gz DPRNFZTXJAHZAB-UHFFFAOYSA-N 2 2 265.357 0.622 50 0 CCAALP C[N@@H+](CC(=O)NCCc1ccco1)C1CC[NH2+]CC1 ZINC000534653080 328338187 /nfs/dbraw/zinc/33/81/87/328338187.db2.gz DPRNFZTXJAHZAB-UHFFFAOYSA-N 2 2 265.357 0.622 50 0 CCAALP CSCCC[N@@H+]1CC[C@@H]([NH+]2CCC(O)CC2)[C@H](O)C1 ZINC000015066776 650441154 /nfs/dbraw/zinc/44/11/54/650441154.db2.gz BFUURRKIUHVBQO-ZIAGYGMSSA-N 2 2 288.457 0.631 50 0 CCAALP CSCCC[N@H+]1CC[C@@H]([NH+]2CCC(O)CC2)[C@H](O)C1 ZINC000015066776 650441156 /nfs/dbraw/zinc/44/11/56/650441156.db2.gz BFUURRKIUHVBQO-ZIAGYGMSSA-N 2 2 288.457 0.631 50 0 CCAALP O=C([C@@H]1CCC[N@H+](CCc2[nH]cc[nH+]2)C1)N1CCOCC1 ZINC000827968220 821715781 /nfs/dbraw/zinc/71/57/81/821715781.db2.gz AQOVMOJWSZXJJO-CYBMUJFWSA-N 2 2 292.383 0.523 50 0 CCAALP O=C([C@@H]1CCC[N@@H+](CCc2[nH]cc[nH+]2)C1)N1CCOCC1 ZINC000827968220 821715783 /nfs/dbraw/zinc/71/57/83/821715783.db2.gz AQOVMOJWSZXJJO-CYBMUJFWSA-N 2 2 292.383 0.523 50 0 CCAALP Cn1cc(CNc2cc(C3CC([NH3+])C3)[nH+]c(N)n2)cn1 ZINC000220603401 230397535 /nfs/dbraw/zinc/39/75/35/230397535.db2.gz PHBPSUOISXGEEK-UHFFFAOYSA-N 2 2 273.344 0.609 50 0 CCAALP COCC[N@@H+]1CC[C@@H](C[NH+](C)C2CC[NH2+]CC2)C1 ZINC000067649520 348780273 /nfs/dbraw/zinc/78/02/73/348780273.db2.gz NJKPXUSHGYKGRQ-ZDUSSCGKSA-N 3 2 255.406 0.639 50 0 CCAALP COCC[N@H+]1CC[C@@H](C[NH+](C)C2CC[NH2+]CC2)C1 ZINC000067649520 348780277 /nfs/dbraw/zinc/78/02/77/348780277.db2.gz NJKPXUSHGYKGRQ-ZDUSSCGKSA-N 3 2 255.406 0.639 50 0 CCAALP COCC[NH+]1CC[C@@H](C[N@H+](C)C2CC[NH2+]CC2)C1 ZINC000067649520 348780280 /nfs/dbraw/zinc/78/02/80/348780280.db2.gz NJKPXUSHGYKGRQ-ZDUSSCGKSA-N 3 2 255.406 0.639 50 0 CCAALP COCC[NH+]1CC[C@@H](C[N@@H+](C)C2CC[NH2+]CC2)C1 ZINC000067649520 348780282 /nfs/dbraw/zinc/78/02/82/348780282.db2.gz NJKPXUSHGYKGRQ-ZDUSSCGKSA-N 3 2 255.406 0.639 50 0 CCAALP CC(C)c1nc(CN(C)C(=O)[C@@H]2C[C@@H]([NH3+])C[NH2+]2)cs1 ZINC000067867260 348788040 /nfs/dbraw/zinc/78/80/40/348788040.db2.gz XIXOLJYVVFJQBZ-KOLCDFICSA-N 2 2 282.413 0.914 50 0 CCAALP C[C@H](Cn1cc[nH+]c1)NC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000089904420 349411756 /nfs/dbraw/zinc/41/17/56/349411756.db2.gz LGBWVQMYHBBHEC-CHWSQXEVSA-N 2 2 295.387 0.292 50 0 CCAALP [NH3+][C@H]1CCN(C(=O)c2ccc(C[NH+]3CCOCC3)cc2)C1 ZINC000132668931 350313534 /nfs/dbraw/zinc/31/35/34/350313534.db2.gz BRJQHHDDTNVFHL-HNNXBMFYSA-N 2 2 289.379 0.692 50 0 CCAALP Cc1n[nH]c(C)c1[C@H]([NH3+])C(=O)NCCCc1[nH]cc[nH+]1 ZINC000220487578 351974151 /nfs/dbraw/zinc/97/41/51/351974151.db2.gz DQMBFYFGABQZOM-LBPRGKRZSA-N 2 2 276.344 0.498 50 0 CCAALP Nc1nc(NCCCn2cc[nH+]c2)cc(C2CC([NH3+])C2)n1 ZINC000220651166 351975001 /nfs/dbraw/zinc/97/50/01/351975001.db2.gz OBIRXNNDAJPNRE-UHFFFAOYSA-N 2 2 287.371 0.962 50 0 CCAALP Cc1nn(C)cc1CNc1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000223678021 351989022 /nfs/dbraw/zinc/98/90/22/351989022.db2.gz CRMBOJUNZOFKDH-UHFFFAOYSA-N 2 2 287.371 0.918 50 0 CCAALP [NH3+][C@@H]1CCC[C@H](C(=O)N2CCC[C@@H]2C[NH+]2CCOCC2)C1 ZINC000237889019 189892820 /nfs/dbraw/zinc/89/28/20/189892820.db2.gz XKEYODNAERMRHV-RRFJBIMHSA-N 2 2 295.427 0.827 50 0 CCAALP Cc1ccn(CCNc2cc([C@H]3C[C@H]([NH3+])C3)[nH+]c(N)n2)n1 ZINC000252537361 189981028 /nfs/dbraw/zinc/98/10/28/189981028.db2.gz KZGLBTYCLMOMAT-XYPYZODXSA-N 2 2 287.371 0.881 50 0 CCAALP CC[NH+]1CCC([N@H+](C)CCNS(=O)(=O)CC)CC1 ZINC000077248594 177239786 /nfs/dbraw/zinc/23/97/86/177239786.db2.gz GIXWQMNQTXSCSB-UHFFFAOYSA-N 2 2 277.434 0.342 50 0 CCAALP CC[NH+]1CCC([N@@H+](C)CCNS(=O)(=O)CC)CC1 ZINC000077248594 177239788 /nfs/dbraw/zinc/23/97/88/177239788.db2.gz GIXWQMNQTXSCSB-UHFFFAOYSA-N 2 2 277.434 0.342 50 0 CCAALP O=c1[nH]nc(C[NH2+]C[C@]2(O)CCC[NH2+]C2)c2ccccc12 ZINC000077424443 177266003 /nfs/dbraw/zinc/26/60/03/177266003.db2.gz MBYOBKQJPAATAR-HNNXBMFYSA-N 2 2 288.351 0.127 50 0 CCAALP COC(=O)N1CCC[C@H]([NH2+][C@@H]2C[C@@H](C)[N@H+](C)C2)C1 ZINC000110686986 277071952 /nfs/dbraw/zinc/07/19/52/277071952.db2.gz VFHVTTPVQKWQLX-GRYCIOLGSA-N 2 2 255.362 0.899 50 0 CCAALP COC(=O)N1CCC[C@H]([NH2+][C@@H]2C[C@@H](C)[N@@H+](C)C2)C1 ZINC000110686986 277071954 /nfs/dbraw/zinc/07/19/54/277071954.db2.gz VFHVTTPVQKWQLX-GRYCIOLGSA-N 2 2 255.362 0.899 50 0 CCAALP CC(C)[C@@H](C(=O)N1CC[NH+](C[C@@H](C)O)CC1)[NH+]1CCCC1 ZINC000069876099 277716154 /nfs/dbraw/zinc/71/61/54/277716154.db2.gz VFPXNEVFYQHSEG-CABCVRRESA-N 2 2 297.443 0.632 50 0 CCAALP [NH3+][C@@H]1CC[C@H](C(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)C1 ZINC000299740265 303472458 /nfs/dbraw/zinc/47/24/58/303472458.db2.gz XSKBZVKRRHFRDU-ZNMIVQPWSA-N 2 2 295.427 0.827 50 0 CCAALP C[N@H+](CC(=O)N1CCSCC1)C1CC[NH2+]CC1 ZINC000534582788 328312625 /nfs/dbraw/zinc/31/26/25/328312625.db2.gz AELFCWQYBTTWRY-UHFFFAOYSA-N 2 2 257.403 0.246 50 0 CCAALP C[N@@H+](CC(=O)N1CCSCC1)C1CC[NH2+]CC1 ZINC000534582788 328312627 /nfs/dbraw/zinc/31/26/27/328312627.db2.gz AELFCWQYBTTWRY-UHFFFAOYSA-N 2 2 257.403 0.246 50 0 CCAALP C[C@@H](CNS(=O)(=O)C1CC1)[NH2+]CCc1[nH]cc[nH+]1 ZINC000534644684 328330337 /nfs/dbraw/zinc/33/03/37/328330337.db2.gz CTQYFBJUITVHSI-VIFPVBQESA-N 2 2 272.374 0.012 50 0 CCAALP Cc1cc(C)nc(CNC(=O)C[N@@H+](C)C2CC[NH2+]CC2)n1 ZINC000534637859 328334527 /nfs/dbraw/zinc/33/45/27/328334527.db2.gz LDTKIJMVMOLBKX-UHFFFAOYSA-N 2 2 291.399 0.393 50 0 CCAALP Cc1cc(C)nc(CNC(=O)C[N@H+](C)C2CC[NH2+]CC2)n1 ZINC000534637859 328334528 /nfs/dbraw/zinc/33/45/28/328334528.db2.gz LDTKIJMVMOLBKX-UHFFFAOYSA-N 2 2 291.399 0.393 50 0 CCAALP O=C(Nc1c[nH+]c2n1CCCC2)[C@H]1COCC[NH2+]1 ZINC000067641936 527477819 /nfs/dbraw/zinc/47/78/19/527477819.db2.gz RBEBFSJEPAKJDB-SECBINFHSA-N 2 2 250.302 0.146 50 0 CCAALP NC(=O)C[N@@H+]1CCC[C@@H](c2ncnn2-c2cc[nH+]cc2)C1 ZINC000670449173 545235853 /nfs/dbraw/zinc/23/58/53/545235853.db2.gz GVZPMAPXVHLDCM-LLVKDONJSA-N 2 2 286.339 0.327 50 0 CCAALP NC(=O)C[N@H+]1CCC[C@@H](c2ncnn2-c2cc[nH+]cc2)C1 ZINC000670449173 545235854 /nfs/dbraw/zinc/23/58/54/545235854.db2.gz GVZPMAPXVHLDCM-LLVKDONJSA-N 2 2 286.339 0.327 50 0 CCAALP C[C@H]([NH2+]C[C@H]1CCC=CO1)[C@H]1C[N@H+](C)CCN1C ZINC000685945136 545870485 /nfs/dbraw/zinc/87/04/85/545870485.db2.gz XLWOUDLLYZNVMG-BFHYXJOUSA-N 2 2 253.390 0.903 50 0 CCAALP C[C@H]([NH2+]C[C@H]1CCC=CO1)[C@H]1C[N@@H+](C)CCN1C ZINC000685945136 545870489 /nfs/dbraw/zinc/87/04/89/545870489.db2.gz XLWOUDLLYZNVMG-BFHYXJOUSA-N 2 2 253.390 0.903 50 0 CCAALP COCC[N@@H+]1CCC[C@@H](C(=O)NCCc2[nH]cc[nH+]2)C1 ZINC000426497529 812839261 /nfs/dbraw/zinc/83/92/61/812839261.db2.gz YAIBAISWYRQAFS-GFCCVEGCSA-N 2 2 280.372 0.427 50 0 CCAALP COCC[N@H+]1CCC[C@@H](C(=O)NCCc2[nH]cc[nH+]2)C1 ZINC000426497529 812839271 /nfs/dbraw/zinc/83/92/71/812839271.db2.gz YAIBAISWYRQAFS-GFCCVEGCSA-N 2 2 280.372 0.427 50 0 CCAALP CC[C@@H](C(N)=O)[NH+]1CCN(C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1 ZINC000119751079 349952258 /nfs/dbraw/zinc/95/22/58/349952258.db2.gz LLVUMWWIXWIVBW-IXXDHKBRSA-N 2 2 294.443 0.493 50 0 CCAALP CC[C@@H](C(N)=O)[NH+]1CCN(C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1 ZINC000119751079 349952260 /nfs/dbraw/zinc/95/22/60/349952260.db2.gz LLVUMWWIXWIVBW-IXXDHKBRSA-N 2 2 294.443 0.493 50 0 CCAALP CC[C@@H](C(N)=O)N1CC[NH+](C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1 ZINC000119751079 349952262 /nfs/dbraw/zinc/95/22/62/349952262.db2.gz LLVUMWWIXWIVBW-IXXDHKBRSA-N 2 2 294.443 0.493 50 0 CCAALP CC[C@@H](C(N)=O)N1CC[NH+](C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1 ZINC000119751079 349952265 /nfs/dbraw/zinc/95/22/65/349952265.db2.gz LLVUMWWIXWIVBW-IXXDHKBRSA-N 2 2 294.443 0.493 50 0 CCAALP [NH3+]CCNC(=O)[C@@H]1CCCN(c2[nH]c3ccccc3[nH+]2)C1 ZINC000063180608 348681261 /nfs/dbraw/zinc/68/12/61/348681261.db2.gz KDGUECPYBKJPRV-LLVKDONJSA-N 2 2 287.367 0.854 50 0 CCAALP Cc1cccn2c(CC(=O)N[C@H]3CC[C@H]3[NH3+])c[nH+]c12 ZINC000072477291 348921797 /nfs/dbraw/zinc/92/17/97/348921797.db2.gz ONVMVNWVUHWKRY-NEPJUHHUSA-N 2 2 258.325 0.791 50 0 CCAALP C[C@]1(C(=O)N2CC[NH+](Cc3cccnc3)CC2)CCC[NH2+]1 ZINC000079517826 349181585 /nfs/dbraw/zinc/18/15/85/349181585.db2.gz JRNMJTIKOKIPKM-MRXNPFEDSA-N 2 2 288.395 0.868 50 0 CCAALP C[N@H+](CCO)C[C@@H]1C[NH+](Cc2ccccn2)C[C@@H]1CO ZINC000091818982 180262925 /nfs/dbraw/zinc/26/29/25/180262925.db2.gz BRQTYNZCLNOQTG-ZIAGYGMSSA-N 2 2 279.384 0.046 50 0 CCAALP C[N@@H+](CCO)C[C@@H]1C[NH+](Cc2ccccn2)C[C@@H]1CO ZINC000091818982 180262929 /nfs/dbraw/zinc/26/29/29/180262929.db2.gz BRQTYNZCLNOQTG-ZIAGYGMSSA-N 2 2 279.384 0.046 50 0 CCAALP C[NH+](CCO)C[C@@H]1C[N@H+](Cc2ccccn2)C[C@@H]1CO ZINC000091818982 180262932 /nfs/dbraw/zinc/26/29/32/180262932.db2.gz BRQTYNZCLNOQTG-ZIAGYGMSSA-N 2 2 279.384 0.046 50 0 CCAALP C[NH+](CCO)C[C@@H]1C[N@@H+](Cc2ccccn2)C[C@@H]1CO ZINC000091818982 180262935 /nfs/dbraw/zinc/26/29/35/180262935.db2.gz BRQTYNZCLNOQTG-ZIAGYGMSSA-N 2 2 279.384 0.046 50 0 CCAALP Nc1nc(N2CCC(O)CC2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000218798486 351961850 /nfs/dbraw/zinc/96/18/50/351961850.db2.gz PKIUWQFRVVTQEA-UHFFFAOYSA-N 2 2 263.345 0.225 50 0 CCAALP CCCn1cc[nH+]c1CNC(=O)CN1CC[C@H]([NH+](C)C)C1 ZINC000244715851 352311691 /nfs/dbraw/zinc/31/16/91/352311691.db2.gz LDPOVCSFMNBLGR-ZDUSSCGKSA-N 2 2 293.415 0.545 50 0 CCAALP C[C@@H](O)C[NH+]1CCN(c2cc[nH+]c(N(C)C)n2)CC1 ZINC000330365444 354327829 /nfs/dbraw/zinc/32/78/29/354327829.db2.gz MESULRDLRQAGSZ-LLVKDONJSA-N 2 2 265.361 0.045 50 0 CCAALP Cn1cncc1C(=O)NCC1([NH+](C)C)CC[NH+](C)CC1 ZINC000584884857 359224091 /nfs/dbraw/zinc/22/40/91/359224091.db2.gz RGIHFJHAGYNFQT-UHFFFAOYSA-N 2 2 279.388 0.176 50 0 CCAALP COC1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000223968904 189740062 /nfs/dbraw/zinc/74/00/62/189740062.db2.gz FODSUUBLMVEZEF-UHFFFAOYSA-N 2 2 277.372 0.879 50 0 CCAALP [NH3+]CCC(=O)NC[C@@H]1CCCC[N@@H+]1Cc1cc[nH]n1 ZINC000261677455 285156538 /nfs/dbraw/zinc/15/65/38/285156538.db2.gz ABUGAVAQXFGNMR-LBPRGKRZSA-N 2 2 265.361 0.229 50 0 CCAALP [NH3+]CCC(=O)NC[C@@H]1CCCC[N@H+]1Cc1cc[nH]n1 ZINC000261677455 285156539 /nfs/dbraw/zinc/15/65/39/285156539.db2.gz ABUGAVAQXFGNMR-LBPRGKRZSA-N 2 2 265.361 0.229 50 0 CCAALP CCCn1cc[nH+]c1CN1CC[C@@](O)(C[NH+](C)C)C1 ZINC000072432451 388963291 /nfs/dbraw/zinc/96/32/91/388963291.db2.gz VOXQURBSOACNJA-CQSZACIVSA-N 2 2 266.389 0.792 50 0 CCAALP Cc1[nH+]ccn1CCCNC(=O)[C@@H](C)C[NH+]1CCOCC1 ZINC000223068945 389142906 /nfs/dbraw/zinc/14/29/06/389142906.db2.gz KOOGLOZNHYRPIR-ZDUSSCGKSA-N 2 2 294.399 0.666 50 0 CCAALP Cc1[nH+]c[nH]c1CSCCNC(=O)C[C@H]1COCC[NH2+]1 ZINC000072126496 176320420 /nfs/dbraw/zinc/32/04/20/176320420.db2.gz RDUWTCKFPHCDOV-NSHDSACASA-N 2 2 298.412 0.446 50 0 CCAALP Cc1[nH+]c[nH]c1CSCCNC(=O)[C@@H]1C=CC[NH2+]1 ZINC000534643578 328329372 /nfs/dbraw/zinc/32/93/72/328329372.db2.gz DNRLOXQLTKMVEX-JTQLQIEISA-N 2 2 266.370 0.596 50 0 CCAALP Nc1nc(NCCCn2cc[nH+]c2)cc(C2CC(O)C2)[nH+]1 ZINC000223839477 527556959 /nfs/dbraw/zinc/55/69/59/527556959.db2.gz KWPMWGYKOOSRIY-UHFFFAOYSA-N 2 2 288.355 0.996 50 0 CCAALP CS(=O)(=O)Nc1ccc([C@@H]2[NH2+]CCC[C@@H]2[NH3+])cc1 ZINC000757209153 581687847 /nfs/dbraw/zinc/68/78/47/581687847.db2.gz FYRAFTAWQKHEOS-RYUDHWBXSA-N 2 2 269.370 0.810 50 0 CCAALP CS(=O)(=O)Nc1ccc([C@@H]2[NH2+]CCC[C@H]2[NH3+])cc1 ZINC000757209136 581688153 /nfs/dbraw/zinc/68/81/53/581688153.db2.gz FYRAFTAWQKHEOS-NEPJUHHUSA-N 2 2 269.370 0.810 50 0 CCAALP C[N@@H+](CC(=O)NC1CC1)C[C@H]1CC[NH+](C)C1(C)C ZINC000823690492 821531979 /nfs/dbraw/zinc/53/19/79/821531979.db2.gz YNRNPXJSADUPPT-LLVKDONJSA-N 2 2 253.390 0.927 50 0 CCAALP C[N@H+](CC(=O)NC1CC1)C[C@H]1CC[NH+](C)C1(C)C ZINC000823690492 821531985 /nfs/dbraw/zinc/53/19/85/821531985.db2.gz YNRNPXJSADUPPT-LLVKDONJSA-N 2 2 253.390 0.927 50 0 CCAALP C[NH+](CC(=O)NC1CC1)C[C@H]1CC[N@H+](C)C1(C)C ZINC000823690492 821531987 /nfs/dbraw/zinc/53/19/87/821531987.db2.gz YNRNPXJSADUPPT-LLVKDONJSA-N 2 2 253.390 0.927 50 0 CCAALP C[NH+](CC(=O)NC1CC1)C[C@H]1CC[N@@H+](C)C1(C)C ZINC000823690492 821531990 /nfs/dbraw/zinc/53/19/90/821531990.db2.gz YNRNPXJSADUPPT-LLVKDONJSA-N 2 2 253.390 0.927 50 0 CCAALP C[C@H]1C[NH+]=C(N2CC[NH+](CCn3cncn3)CC2)S1 ZINC000095408959 349608162 /nfs/dbraw/zinc/60/81/62/349608162.db2.gz PDUCRMCYXSOOPL-NSHDSACASA-N 2 2 280.401 0.387 50 0 CCAALP Cc1cccc(N(C)C[C@H](O)CN2CC[NH+](C)CC2)[nH+]1 ZINC000097104683 349627943 /nfs/dbraw/zinc/62/79/43/349627943.db2.gz BXKSMDAEODNWHY-AWEZNQCLSA-N 2 2 278.400 0.435 50 0 CCAALP Cc1cccc(N(C)C[C@H](O)C[NH+]2CCN(C)CC2)[nH+]1 ZINC000097104683 349627947 /nfs/dbraw/zinc/62/79/47/349627947.db2.gz BXKSMDAEODNWHY-AWEZNQCLSA-N 2 2 278.400 0.435 50 0 CCAALP COCCn1cc[nH+]c1CN1CCN([C@@H]2CC[NH2+]C2)CC1 ZINC000097446856 349641443 /nfs/dbraw/zinc/64/14/43/349641443.db2.gz NNAFWDZZRFAGHF-CQSZACIVSA-N 2 2 293.415 0.009 50 0 CCAALP CC[NH+]1CCC([N@@H+]2C[C@@H](CO)[C@H](c3nc(C)no3)C2)CC1 ZINC000253413379 352534112 /nfs/dbraw/zinc/53/41/12/352534112.db2.gz URDOLZSBNTVTBO-GXTWGEPZSA-N 2 2 294.399 0.870 50 0 CCAALP CC[NH+]1CCC([N@H+]2C[C@@H](CO)[C@H](c3nc(C)no3)C2)CC1 ZINC000253413379 352534114 /nfs/dbraw/zinc/53/41/14/352534114.db2.gz URDOLZSBNTVTBO-GXTWGEPZSA-N 2 2 294.399 0.870 50 0 CCAALP CC(C)C[NH+]1CCC2(CC1)C(=O)NCCC[N@H+]2C ZINC000067649420 348780774 /nfs/dbraw/zinc/78/07/74/348780774.db2.gz UZRJCOLMGKOPOZ-UHFFFAOYSA-N 2 2 253.390 0.929 50 0 CCAALP CC(C)C[NH+]1CCC2(CC1)C(=O)NCCC[N@@H+]2C ZINC000067649420 348780776 /nfs/dbraw/zinc/78/07/76/348780776.db2.gz UZRJCOLMGKOPOZ-UHFFFAOYSA-N 2 2 253.390 0.929 50 0 CCAALP O=C(C[NH+]1CCCC1)N1CC[NH+](C[C@@H]2CCCCO2)CC1 ZINC000069586546 348852950 /nfs/dbraw/zinc/85/29/50/348852950.db2.gz DXWOKFDPDHVXGW-HNNXBMFYSA-N 2 2 295.427 0.796 50 0 CCAALP CC[N@@H+]1CCC[C@@H]1CNC(=O)NCC[NH+]1CCOCC1 ZINC000070040102 348869546 /nfs/dbraw/zinc/86/95/46/348869546.db2.gz HKVDJFCIZVKMLR-CYBMUJFWSA-N 2 2 284.404 0.102 50 0 CCAALP CC[N@H+]1CCC[C@@H]1CNC(=O)NCC[NH+]1CCOCC1 ZINC000070040102 348869551 /nfs/dbraw/zinc/86/95/51/348869551.db2.gz HKVDJFCIZVKMLR-CYBMUJFWSA-N 2 2 284.404 0.102 50 0 CCAALP O=C(C[N@@H+]1C[C@@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1)NCC1CC1 ZINC000106931508 186152676 /nfs/dbraw/zinc/15/26/76/186152676.db2.gz ZNYVFGSXNQNIIN-RBSFLKMASA-N 2 2 277.412 0.929 50 0 CCAALP O=C(C[N@H+]1C[C@@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1)NCC1CC1 ZINC000106931508 186152678 /nfs/dbraw/zinc/15/26/78/186152678.db2.gz ZNYVFGSXNQNIIN-RBSFLKMASA-N 2 2 277.412 0.929 50 0 CCAALP O=C(C[NH+]1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@@H]2C1)NCC1CC1 ZINC000106931508 186152680 /nfs/dbraw/zinc/15/26/80/186152680.db2.gz ZNYVFGSXNQNIIN-RBSFLKMASA-N 2 2 277.412 0.929 50 0 CCAALP O=C(C[NH+]1C[C@@H]2C[N@H+]3CCCC[C@@H]3[C@@H]2C1)NCC1CC1 ZINC000106931508 186152682 /nfs/dbraw/zinc/15/26/82/186152682.db2.gz ZNYVFGSXNQNIIN-RBSFLKMASA-N 2 2 277.412 0.929 50 0 CCAALP COC(=O)[C@@H]1[C@@H](O)CCC[N@@H+]1CCCn1cc[nH+]c1 ZINC000189546296 351687695 /nfs/dbraw/zinc/68/76/95/351687695.db2.gz MBDRIBVXPLNLNK-RYUDHWBXSA-N 2 2 267.329 0.272 50 0 CCAALP COC(=O)[C@@H]1[C@@H](O)CCC[N@H+]1CCCn1cc[nH+]c1 ZINC000189546296 351687700 /nfs/dbraw/zinc/68/77/00/351687700.db2.gz MBDRIBVXPLNLNK-RYUDHWBXSA-N 2 2 267.329 0.272 50 0 CCAALP COc1ccc(C[N@@H+]2CCO[C@H](CC[NH3+])C2)cc1O ZINC000215296830 351935178 /nfs/dbraw/zinc/93/51/78/351935178.db2.gz VIUXJIGZOXPWSV-GFCCVEGCSA-N 2 2 266.341 0.950 50 0 CCAALP COc1ccc(C[N@H+]2CCO[C@H](CC[NH3+])C2)cc1O ZINC000215296830 351935182 /nfs/dbraw/zinc/93/51/82/351935182.db2.gz VIUXJIGZOXPWSV-GFCCVEGCSA-N 2 2 266.341 0.950 50 0 CCAALP COCCn1c[nH+]cc1CNC(=O)C[NH+]1CCCC1 ZINC000220328828 351972812 /nfs/dbraw/zinc/97/28/12/351972812.db2.gz GAAUWNJXWKLILB-UHFFFAOYSA-N 2 2 266.345 0.242 50 0 CCAALP Nc1nc(NCCc2[nH]cc[nH+]2)cc([C@H]2C[C@@H]([NH3+])C2)[nH+]1 ZINC000252528043 352519240 /nfs/dbraw/zinc/51/92/40/352519240.db2.gz DYWYXNKRWCWSEW-DTORHVGOSA-N 3 2 273.344 0.641 50 0 CCAALP CCS(=O)(=O)NC[C@H](C)[NH2+]CC(C)(C)[NH+]1CCCC1 ZINC000584900087 359240593 /nfs/dbraw/zinc/24/05/93/359240593.db2.gz ANMDQVLGDZEXHR-LBPRGKRZSA-N 2 2 291.461 0.778 50 0 CCAALP CCS(=O)(=O)NC[C@@H](C)[NH2+]CC(C)(C)[NH+]1CCCC1 ZINC000584900086 359240623 /nfs/dbraw/zinc/24/06/23/359240623.db2.gz ANMDQVLGDZEXHR-GFCCVEGCSA-N 2 2 291.461 0.778 50 0 CCAALP CCn1cc(C[NH2+]C[C@]2(O)CCC[N@H+](C)C2)cn1 ZINC000041124060 388861573 /nfs/dbraw/zinc/86/15/73/388861573.db2.gz CKPSDUUPUALCMR-CYBMUJFWSA-N 2 2 252.362 0.449 50 0 CCAALP CCn1cc(C[NH2+]C[C@]2(O)CCC[N@@H+](C)C2)cn1 ZINC000041124060 388861578 /nfs/dbraw/zinc/86/15/78/388861578.db2.gz CKPSDUUPUALCMR-CYBMUJFWSA-N 2 2 252.362 0.449 50 0 CCAALP O[C@]1(C[NH+]2CCC(c3ccn[nH]3)CC2)CCC[NH2+]C1 ZINC000072478959 388965987 /nfs/dbraw/zinc/96/59/87/388965987.db2.gz FOWQUYIVFDGPNG-CQSZACIVSA-N 2 2 264.373 0.704 50 0 CCAALP C[C@H]1C[C@H](NC2CC[NH+](CC(N)=O)CC2)C[N@@H+]1C1CC1 ZINC000095967228 389043691 /nfs/dbraw/zinc/04/36/91/389043691.db2.gz XWIBKYSKSZGUIF-AAEUAGOBSA-N 2 2 280.416 0.151 50 0 CCAALP C[C@H]1C[C@H](NC2CC[NH+](CC(N)=O)CC2)C[N@H+]1C1CC1 ZINC000095967228 389043694 /nfs/dbraw/zinc/04/36/94/389043694.db2.gz XWIBKYSKSZGUIF-AAEUAGOBSA-N 2 2 280.416 0.151 50 0 CCAALP O=C(C[N@H+]1CCC[C@@H](O)C1)NCC1(Cn2cc[nH+]c2)CC1 ZINC000223336397 389143762 /nfs/dbraw/zinc/14/37/62/389143762.db2.gz XQIADULFCDGNGF-CYBMUJFWSA-N 2 2 292.383 0.236 50 0 CCAALP O=C(C[N@@H+]1CCC[C@@H](O)C1)NCC1(Cn2cc[nH+]c2)CC1 ZINC000223336397 389143767 /nfs/dbraw/zinc/14/37/67/389143767.db2.gz XQIADULFCDGNGF-CYBMUJFWSA-N 2 2 292.383 0.236 50 0 CCAALP O=C1[C@H]([NH2+]C2CCC2)CCCN1CC[NH+]1CCOCC1 ZINC000170072906 389455222 /nfs/dbraw/zinc/45/52/22/389455222.db2.gz RPIMZVKCGDYFBU-CQSZACIVSA-N 2 2 281.400 0.452 50 0 CCAALP C[N@H+](Cc1[nH]nc2c1CCCCC2)C[C@@]1(O)CC[NH2+]C1 ZINC000077470448 177271533 /nfs/dbraw/zinc/27/15/33/177271533.db2.gz ZFSFUGYRVURYIQ-OAHLLOKOSA-N 2 2 278.400 0.835 50 0 CCAALP C[N@@H+](Cc1[nH]nc2c1CCCCC2)C[C@@]1(O)CC[NH2+]C1 ZINC000077470448 177271535 /nfs/dbraw/zinc/27/15/35/177271535.db2.gz ZFSFUGYRVURYIQ-OAHLLOKOSA-N 2 2 278.400 0.835 50 0 CCAALP O=C(c1cccc(-c2[nH]cc[nH+]2)c1)N1C[C@@H]2[NH2+]CCO[C@H]2C1 ZINC000534659714 328342595 /nfs/dbraw/zinc/34/25/95/328342595.db2.gz IHDLDDCZPGEOJC-KBPBESRZSA-N 2 2 298.346 0.890 50 0 CCAALP C[NH+]1CCN(c2cc(N3CCC[C@H]3CO)[nH+]cn2)CC1 ZINC000083881695 536419851 /nfs/dbraw/zinc/41/98/51/536419851.db2.gz JGFBOJCROAZRBX-LBPRGKRZSA-N 2 2 277.372 0.190 50 0 CCAALP C[NH+](C)C1(CNC(=O)C[C@H]2CCOC2)CC[NH+](C)CC1 ZINC000823759395 821534652 /nfs/dbraw/zinc/53/46/52/821534652.db2.gz DOIPBTFTSCUMKU-CYBMUJFWSA-N 2 2 283.416 0.555 50 0 CCAALP C[C@@H](CN1CC[NH+](C)CC1)[NH2+]CC1(Cn2cc[nH+]c2)CC1 ZINC000823789488 821541475 /nfs/dbraw/zinc/54/14/75/821541475.db2.gz WLNIBGHPTLGRJG-HNNXBMFYSA-N 3 2 291.443 0.889 50 0 CCAALP Cn1cc[nH+]c1CN1CC[NH+](CC2CCOCC2)CC1 ZINC000095958900 185043730 /nfs/dbraw/zinc/04/37/30/185043730.db2.gz YPGDBMIWPRHVIR-UHFFFAOYSA-N 2 2 278.400 0.964 50 0 CCAALP Cn1c(Cn2cc[nH+]c2)nnc1[C@H]1CCCN(CC[NH3+])C1 ZINC000095383068 349606572 /nfs/dbraw/zinc/60/65/72/349606572.db2.gz ORLSARPEBBQNOL-LBPRGKRZSA-N 2 2 289.387 0.198 50 0 CCAALP CN(CCc1ccccn1)C(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000097675512 349645416 /nfs/dbraw/zinc/64/54/16/349645416.db2.gz WGIXNNOHORQQOJ-UHFFFAOYSA-N 2 2 290.411 0.766 50 0 CCAALP CN(CCc1ccccn1)C(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000097675512 349645420 /nfs/dbraw/zinc/64/54/20/349645420.db2.gz WGIXNNOHORQQOJ-UHFFFAOYSA-N 2 2 290.411 0.766 50 0 CCAALP C[C@@H]1CN(c2cc(N3CC[NH2+]CC3)nc[nH+]2)C[C@@H](C)O1 ZINC000038478082 348226739 /nfs/dbraw/zinc/22/67/39/348226739.db2.gz ZQOCAEVYYFOPHX-VXGBXAGGSA-N 2 2 277.372 0.500 50 0 CCAALP CO[C@H]1CN(C(=O)c2csc(C[NH+](C)C)n2)CC[C@H]1[NH3+] ZINC000071404263 348910347 /nfs/dbraw/zinc/91/03/47/348910347.db2.gz YXWRRHKWNOMNPC-KOLCDFICSA-N 2 2 298.412 0.393 50 0 CCAALP CNC(=O)CC[N@@H+]1CCC[C@@H](Cc2[nH+]ccn2C)C1 ZINC000090003951 349419587 /nfs/dbraw/zinc/41/95/87/349419587.db2.gz DNRFUNKWISLNKD-LBPRGKRZSA-N 2 2 264.373 0.811 50 0 CCAALP CNC(=O)CC[N@H+]1CCC[C@@H](Cc2[nH+]ccn2C)C1 ZINC000090003951 349419589 /nfs/dbraw/zinc/41/95/89/349419589.db2.gz DNRFUNKWISLNKD-LBPRGKRZSA-N 2 2 264.373 0.811 50 0 CCAALP NC(=O)[C@@H]1CCC[N@@H+]1C1CC[NH+]([C@H]2CCCC[C@@H]2O)CC1 ZINC000252512819 352518167 /nfs/dbraw/zinc/51/81/67/352518167.db2.gz VZJIJBFVTICQGJ-KKUMJFAQSA-N 2 2 295.427 0.704 50 0 CCAALP NC(=O)[C@@H]1CCC[N@H+]1C1CC[NH+]([C@H]2CCCC[C@@H]2O)CC1 ZINC000252512819 352518171 /nfs/dbraw/zinc/51/81/71/352518171.db2.gz VZJIJBFVTICQGJ-KKUMJFAQSA-N 2 2 295.427 0.704 50 0 CCAALP COCCC(=O)N[C@H]1CCC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000014977905 388789404 /nfs/dbraw/zinc/78/94/04/388789404.db2.gz YHSVOUAVKMAVMF-ZDUSSCGKSA-N 2 2 283.416 0.698 50 0 CCAALP COCCC(=O)N[C@H]1CCC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000014977905 388789407 /nfs/dbraw/zinc/78/94/07/388789407.db2.gz YHSVOUAVKMAVMF-ZDUSSCGKSA-N 2 2 283.416 0.698 50 0 CCAALP CNc1ncc(C[N@H+](C)C[C@]2(O)CCC[NH2+]C2)cn1 ZINC000072421537 388962681 /nfs/dbraw/zinc/96/26/81/388962681.db2.gz QQVDKSBHOXXWPX-ZDUSSCGKSA-N 2 2 265.361 0.065 50 0 CCAALP CNc1ncc(C[N@@H+](C)C[C@]2(O)CCC[NH2+]C2)cn1 ZINC000072421537 388962683 /nfs/dbraw/zinc/96/26/83/388962683.db2.gz QQVDKSBHOXXWPX-ZDUSSCGKSA-N 2 2 265.361 0.065 50 0 CCAALP COc1ccnc(C[N@@H+]2CC[C@H](C[NH3+])C2)c1OC ZINC000232197894 389161631 /nfs/dbraw/zinc/16/16/31/389161631.db2.gz HIZQMAWRGGNDLV-SNVBAGLBSA-N 2 2 251.330 0.879 50 0 CCAALP COc1ccnc(C[N@H+]2CC[C@H](C[NH3+])C2)c1OC ZINC000232197894 389161632 /nfs/dbraw/zinc/16/16/32/389161632.db2.gz HIZQMAWRGGNDLV-SNVBAGLBSA-N 2 2 251.330 0.879 50 0 CCAALP CCn1nccc1C[NH2+]C[C@@]1(O)CCC[N@H+](C)C1 ZINC000046087390 411639384 /nfs/dbraw/zinc/63/93/84/411639384.db2.gz RATZBNVZFSMVJG-ZDUSSCGKSA-N 2 2 252.362 0.449 50 0 CCAALP CCn1nccc1C[NH2+]C[C@@]1(O)CCC[N@@H+](C)C1 ZINC000046087390 411639387 /nfs/dbraw/zinc/63/93/87/411639387.db2.gz RATZBNVZFSMVJG-ZDUSSCGKSA-N 2 2 252.362 0.449 50 0 CCAALP COCC[NH+]1[C@H](C)CN(C(=O)C[N@H+](C)C2CC2)C[C@H]1C ZINC000084705685 544491563 /nfs/dbraw/zinc/49/15/63/544491563.db2.gz QGKOVLKXRFPHFN-CHWSQXEVSA-N 2 2 283.416 0.648 50 0 CCAALP COCC[NH+]1[C@H](C)CN(C(=O)C[N@@H+](C)C2CC2)C[C@H]1C ZINC000084705685 544491567 /nfs/dbraw/zinc/49/15/67/544491567.db2.gz QGKOVLKXRFPHFN-CHWSQXEVSA-N 2 2 283.416 0.648 50 0 CCAALP CC[N@@H+]1CCC[C@](O)(C[NH+]2C[C@@H](C)O[C@H](C)C2)C1 ZINC000105966685 279336444 /nfs/dbraw/zinc/33/64/44/279336444.db2.gz MUSALSZMBZNHGT-MGPQQGTHSA-N 2 2 256.390 0.942 50 0 CCAALP CC[N@H+]1CCC[C@](O)(C[NH+]2C[C@@H](C)O[C@H](C)C2)C1 ZINC000105966685 279336446 /nfs/dbraw/zinc/33/64/46/279336446.db2.gz MUSALSZMBZNHGT-MGPQQGTHSA-N 2 2 256.390 0.942 50 0 CCAALP C[C@H](CNS(=O)(=O)C1CC1)[NH2+]CCc1[nH]cc[nH+]1 ZINC000534644682 328330332 /nfs/dbraw/zinc/33/03/32/328330332.db2.gz CTQYFBJUITVHSI-SECBINFHSA-N 2 2 272.374 0.012 50 0 CCAALP C[C@H](CS(C)(=O)=O)[NH2+]CC1(C[NH+]2CCCC2)CC1 ZINC000534640807 328336048 /nfs/dbraw/zinc/33/60/48/328336048.db2.gz HKVBPCHZPQDITF-GFCCVEGCSA-N 2 2 274.430 0.885 50 0 CCAALP Cc1ccc2[nH+]cc(C[NH2+]CCNC(=O)c3ccn[nH]3)n2c1 ZINC000096500142 534517601 /nfs/dbraw/zinc/51/76/01/534517601.db2.gz ZAAOIIFHPJUCGM-UHFFFAOYSA-N 2 2 298.350 0.885 50 0 CCAALP CCNc1ncc(C[N@@H+]2CCO[C@H](CC[NH3+])C2)cn1 ZINC000097805785 528448844 /nfs/dbraw/zinc/44/88/44/528448844.db2.gz QDPGMNOKBHWXIL-GFCCVEGCSA-N 2 2 265.361 0.458 50 0 CCAALP CCNc1ncc(C[N@H+]2CCO[C@H](CC[NH3+])C2)cn1 ZINC000097805785 528448849 /nfs/dbraw/zinc/44/88/49/528448849.db2.gz QDPGMNOKBHWXIL-GFCCVEGCSA-N 2 2 265.361 0.458 50 0 CCAALP CS(=O)(=O)Nc1ccc([C@H]2[NH2+]CCC[C@H]2[NH3+])cc1 ZINC000757209165 581688010 /nfs/dbraw/zinc/68/80/10/581688010.db2.gz FYRAFTAWQKHEOS-VXGBXAGGSA-N 2 2 269.370 0.810 50 0 CCAALP COCC[N@@H+]1CCC[C@@H](C(=O)NCCc2[nH+]ccn2C)C1 ZINC000299775915 632870950 /nfs/dbraw/zinc/87/09/50/632870950.db2.gz LTPQJQUFYADLOM-CYBMUJFWSA-N 2 2 294.399 0.437 50 0 CCAALP COCC[N@H+]1CCC[C@@H](C(=O)NCCc2[nH+]ccn2C)C1 ZINC000299775915 632870951 /nfs/dbraw/zinc/87/09/51/632870951.db2.gz LTPQJQUFYADLOM-CYBMUJFWSA-N 2 2 294.399 0.437 50 0 CCAALP Cc1c[nH+]c(N2CCO[C@@H](C[NH3+])C2)nc1N(C)C ZINC000032529688 816291572 /nfs/dbraw/zinc/29/15/72/816291572.db2.gz LXRJEMXJMUJLLL-JTQLQIEISA-N 2 2 251.334 0.015 50 0 CCAALP Cc1[nH+]cc(CN2CC[N@H+](C)[C@@H](CCO)C2)n1C ZINC000032565280 816338623 /nfs/dbraw/zinc/33/86/23/816338623.db2.gz LJVVOYPJKVFJPY-LBPRGKRZSA-N 2 2 252.362 0.227 50 0 CCAALP Cc1[nH+]cc(CN2CC[N@@H+](C)[C@@H](CCO)C2)n1C ZINC000032565280 816338634 /nfs/dbraw/zinc/33/86/34/816338634.db2.gz LJVVOYPJKVFJPY-LBPRGKRZSA-N 2 2 252.362 0.227 50 0 CCAALP C[C@H](CS(C)(=O)=O)[NH2+]CC1(Cn2cc[nH+]c2)CC1 ZINC000821381944 821462844 /nfs/dbraw/zinc/46/28/44/821462844.db2.gz QIXCGVZQNYBGLR-LLVKDONJSA-N 2 2 271.386 0.686 50 0 CCAALP Nc1nc(CCCNC(=O)[C@@H]([NH3+])Cc2c[nH+]c[nH]2)cs1 ZINC000827530304 821681886 /nfs/dbraw/zinc/68/18/86/821681886.db2.gz LNUDWEXJHBHTRK-JTQLQIEISA-N 2 2 294.384 0.067 50 0 CCAALP Nc1cc(N2CC[NH+](C3CCSCC3)CC2)nc(N)[nH+]1 ZINC000065526736 848207580 /nfs/dbraw/zinc/20/75/80/848207580.db2.gz BVMOXGYBOWKAHH-UHFFFAOYSA-N 2 2 294.428 0.659 50 0 CCAALP CCCC[C@H]([NH3+])C(=O)N1CCN(Cc2[nH+]ccn2C)CC1 ZINC000095466779 349613719 /nfs/dbraw/zinc/61/37/19/349613719.db2.gz FIVMQAWAFXVGGZ-ZDUSSCGKSA-N 2 2 293.415 0.582 50 0 CCAALP C[C@@H]1C[C@@H](NC2CC[NH+](CC(N)=O)CC2)C[N@@H+]1C1CC1 ZINC000095967229 349615535 /nfs/dbraw/zinc/61/55/35/349615535.db2.gz XWIBKYSKSZGUIF-DGCLKSJQSA-N 2 2 280.416 0.151 50 0 CCAALP C[C@@H]1C[C@@H](NC2CC[NH+](CC(N)=O)CC2)C[N@H+]1C1CC1 ZINC000095967229 349615539 /nfs/dbraw/zinc/61/55/39/349615539.db2.gz XWIBKYSKSZGUIF-DGCLKSJQSA-N 2 2 280.416 0.151 50 0 CCAALP c1cn(C[C@H]2CCC[N@@H+](CCn3cncn3)C2)c[nH+]1 ZINC000043027874 348303904 /nfs/dbraw/zinc/30/39/04/348303904.db2.gz XRPJQNSZGVFVLQ-ZDUSSCGKSA-N 2 2 260.345 0.887 50 0 CCAALP c1cn(C[C@H]2CCC[N@H+](CCn3cncn3)C2)c[nH+]1 ZINC000043027874 348303905 /nfs/dbraw/zinc/30/39/05/348303905.db2.gz XRPJQNSZGVFVLQ-ZDUSSCGKSA-N 2 2 260.345 0.887 50 0 CCAALP CC(C)[C@H](Cn1cc[nH+]c1)[NH2+]CC(=O)Nc1cnccn1 ZINC000065405863 348714237 /nfs/dbraw/zinc/71/42/37/348714237.db2.gz AUAHNSXDMNYXMW-LBPRGKRZSA-N 2 2 288.355 0.926 50 0 CCAALP CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1[nH]c[nH+]c1C ZINC000067834257 348786414 /nfs/dbraw/zinc/78/64/14/348786414.db2.gz ACABRIHZHKQYGC-AAEUAGOBSA-N 2 2 279.388 0.488 50 0 CCAALP CO[C@H](C)C(=O)NCC(C)(C)[NH+]1CCC([NH+](C)C)CC1 ZINC000068501714 348812928 /nfs/dbraw/zinc/81/29/28/348812928.db2.gz APKHCTBGGJOZJP-GFCCVEGCSA-N 2 2 285.432 0.942 50 0 CCAALP CC(C)CNC(=O)NC(=O)[C@H](C)[NH2+]C1CC[NH+](C)CC1 ZINC000072299676 348920201 /nfs/dbraw/zinc/92/02/01/348920201.db2.gz PJQLQNMGHAVOLE-NSHDSACASA-N 2 2 284.404 0.541 50 0 CCAALP Cn1cc[nH+]c1[C@H]1CCC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000082091849 349290897 /nfs/dbraw/zinc/29/08/97/349290897.db2.gz IIHJKTYHTHMVJN-ZDUSSCGKSA-N 2 2 292.383 0.458 50 0 CCAALP Cn1cc[nH+]c1[C@H]1CCC[N@@H+](CC(=O)N2CCOCC2)C1 ZINC000082091849 349290901 /nfs/dbraw/zinc/29/09/01/349290901.db2.gz IIHJKTYHTHMVJN-ZDUSSCGKSA-N 2 2 292.383 0.458 50 0 CCAALP Cc1nc2ccccc2nc1C[N@@H+]1CC[C@@H]([NH3+])[C@H](O)C1 ZINC000082167340 349291771 /nfs/dbraw/zinc/29/17/71/349291771.db2.gz ILOXEGSJORPQFZ-IAQYHMDHSA-N 2 2 272.352 0.832 50 0 CCAALP Cc1nc2ccccc2nc1C[N@H+]1CC[C@@H]([NH3+])[C@H](O)C1 ZINC000082167340 349291775 /nfs/dbraw/zinc/29/17/75/349291775.db2.gz ILOXEGSJORPQFZ-IAQYHMDHSA-N 2 2 272.352 0.832 50 0 CCAALP Nc1cc[nH+]cc1C(=O)N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000128137709 350186751 /nfs/dbraw/zinc/18/67/51/350186751.db2.gz OBYXXSMEGCOIMM-LLVKDONJSA-N 2 2 260.341 0.974 50 0 CCAALP Nc1cc[nH+]cc1C(=O)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000128137709 350186757 /nfs/dbraw/zinc/18/67/57/350186757.db2.gz OBYXXSMEGCOIMM-LLVKDONJSA-N 2 2 260.341 0.974 50 0 CCAALP COCC[N@H+](C)C[C@@H]1CN(c2cc(C)[nH+]cn2)C[C@@H]1CO ZINC000092037846 180310459 /nfs/dbraw/zinc/31/04/59/180310459.db2.gz QWXIIOKPXIABDU-ZIAGYGMSSA-N 2 2 294.399 0.408 50 0 CCAALP COCC[N@@H+](C)C[C@@H]1CN(c2cc(C)[nH+]cn2)C[C@@H]1CO ZINC000092037846 180310460 /nfs/dbraw/zinc/31/04/60/180310460.db2.gz QWXIIOKPXIABDU-ZIAGYGMSSA-N 2 2 294.399 0.408 50 0 CCAALP CCn1c(C[NH+]2CCC(O)CC2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244673921 352310685 /nfs/dbraw/zinc/31/06/85/352310685.db2.gz HYDMYFIDIZHYKS-XYPYZODXSA-N 2 2 279.388 0.459 50 0 CCAALP COC(=O)N1CCC[C@H]([NH2+][C@H]2C[C@H](C)[N@H+](C)C2)C1 ZINC000252487279 352516837 /nfs/dbraw/zinc/51/68/37/352516837.db2.gz VFHVTTPVQKWQLX-SRVKXCTJSA-N 2 2 255.362 0.899 50 0 CCAALP COC(=O)N1CCC[C@H]([NH2+][C@H]2C[C@H](C)[N@@H+](C)C2)C1 ZINC000252487279 352516843 /nfs/dbraw/zinc/51/68/43/352516843.db2.gz VFHVTTPVQKWQLX-SRVKXCTJSA-N 2 2 255.362 0.899 50 0 CCAALP [NH3+]CC[C@H]1C[N@H+](CCn2cc(Cl)cn2)CCO1 ZINC000252500823 352517457 /nfs/dbraw/zinc/51/74/57/352517457.db2.gz TVXFCCJSRZAHFL-NSHDSACASA-N 2 2 258.753 0.586 50 0 CCAALP [NH3+]CC[C@H]1C[N@@H+](CCn2cc(Cl)cn2)CCO1 ZINC000252500823 352517461 /nfs/dbraw/zinc/51/74/61/352517461.db2.gz TVXFCCJSRZAHFL-NSHDSACASA-N 2 2 258.753 0.586 50 0 CCAALP Cc1nc(N2CC[N@@H+](C[C@@H](C)O)C[C@H]2C)nc(N(C)C)[nH+]1 ZINC000225336138 389145187 /nfs/dbraw/zinc/14/51/87/389145187.db2.gz DEFBRTVCTYBULE-GHMZBOCLSA-N 2 2 294.403 0.137 50 0 CCAALP Cc1nc(N2CC[N@H+](C[C@@H](C)O)C[C@H]2C)nc(N(C)C)[nH+]1 ZINC000225336138 389145189 /nfs/dbraw/zinc/14/51/89/389145189.db2.gz DEFBRTVCTYBULE-GHMZBOCLSA-N 2 2 294.403 0.137 50 0 CCAALP C[C@@]1(C[NH+]2CCN(c3cccnn3)CC2)CC[NH2+]C1 ZINC000262084106 289164723 /nfs/dbraw/zinc/16/47/23/289164723.db2.gz UDRXYXJWHAZTQC-CQSZACIVSA-N 2 2 261.373 0.598 50 0 CCAALP O[C@@]1(C[NH+]2CCCCC2)CCN(Cc2c[nH+]c[nH]2)C1 ZINC000077299666 177250360 /nfs/dbraw/zinc/25/03/60/177250360.db2.gz NBUWGNPKNLGZJW-CQSZACIVSA-N 2 2 264.373 0.832 50 0 CCAALP Cn1c(C[NH+]2CCCC2)nnc1C1CCN(CC[NH3+])CC1 ZINC000077357745 177257099 /nfs/dbraw/zinc/25/70/99/177257099.db2.gz FKKGGMAEIWBNOS-UHFFFAOYSA-N 2 2 292.431 0.549 50 0 CCAALP CC(C)[C@H](C(=O)N1CC[NH+](C[C@H](C)O)CC1)[NH+]1CCCC1 ZINC000069876112 280150918 /nfs/dbraw/zinc/15/09/18/280150918.db2.gz VFPXNEVFYQHSEG-LSDHHAIUSA-N 2 2 297.443 0.632 50 0 CCAALP [NH3+][C@@H]1CCC[C@H](C(=O)N2CCC[C@H]2C[NH+]2CCOCC2)C1 ZINC000299753233 303462831 /nfs/dbraw/zinc/46/28/31/303462831.db2.gz XKEYODNAERMRHV-ZNMIVQPWSA-N 2 2 295.427 0.827 50 0 CCAALP COc1ccnc(NCC2([NH+](C)C)CC[NH+](C)CC2)n1 ZINC000670462958 545236604 /nfs/dbraw/zinc/23/66/04/545236604.db2.gz IPGXVOMUKZBJPV-UHFFFAOYSA-N 2 2 279.388 0.923 50 0 CCAALP CS(=O)(=O)Nc1ccc([C@H]2[NH2+]CCC[C@@H]2[NH3+])cc1 ZINC000757209143 581687944 /nfs/dbraw/zinc/68/79/44/581687944.db2.gz FYRAFTAWQKHEOS-NWDGAFQWSA-N 2 2 269.370 0.810 50 0 CCAALP Cn1cc[nH+]c1CC[N@@H+]1CC[C@H]2[C@H](C1)OCc1cnnn12 ZINC000299781988 625663168 /nfs/dbraw/zinc/66/31/68/625663168.db2.gz SBYXQUMQWFGSFT-STQMWFEESA-N 2 2 288.355 0.400 50 0 CCAALP C[NH+](C)CCC[N@H+](C)[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000012441463 639867022 /nfs/dbraw/zinc/86/70/22/639867022.db2.gz OZOQFQGWTVVZDC-LBPRGKRZSA-N 2 2 277.434 0.294 50 0 CCAALP C[NH+](C)CCC[N@@H+](C)[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000012441463 639867025 /nfs/dbraw/zinc/86/70/25/639867025.db2.gz OZOQFQGWTVVZDC-LBPRGKRZSA-N 2 2 277.434 0.294 50 0 CCAALP CCc1[nH+]ccn1CC[NH+]1CCN(c2nc[nH]n2)CC1 ZINC000244715966 649637962 /nfs/dbraw/zinc/63/79/62/649637962.db2.gz LFVZMSYRFMFIAQ-UHFFFAOYSA-N 2 2 275.360 0.386 50 0 CCAALP C[C@H](c1ncnn1-c1cc[nH+]cc1)N1CC[NH+](C)CC1 ZINC000822279840 821477148 /nfs/dbraw/zinc/47/71/48/821477148.db2.gz YEHTYDXEWPMVGZ-GFCCVEGCSA-N 2 2 272.356 0.971 50 0 CCAALP O=C([C@H]1CCC[N@H+](CCc2[nH]cc[nH+]2)C1)N1CCOCC1 ZINC000827968221 821715152 /nfs/dbraw/zinc/71/51/52/821715152.db2.gz AQOVMOJWSZXJJO-ZDUSSCGKSA-N 2 2 292.383 0.523 50 0 CCAALP O=C([C@H]1CCC[N@@H+](CCc2[nH]cc[nH+]2)C1)N1CCOCC1 ZINC000827968221 821715158 /nfs/dbraw/zinc/71/51/58/821715158.db2.gz AQOVMOJWSZXJJO-ZDUSSCGKSA-N 2 2 292.383 0.523 50 0 CCAALP CCc1c[nH+]c(N)nc1N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000095390692 349607241 /nfs/dbraw/zinc/60/72/41/349607241.db2.gz YDQFAFNNMKXZJS-CYBMUJFWSA-N 2 2 291.399 0.922 50 0 CCAALP C[NH+]1CCN(c2cc(-c3ccncc3)[nH+]c(N)n2)CC1 ZINC000040950511 348245967 /nfs/dbraw/zinc/24/59/67/348245967.db2.gz UXMHBPBQYFDGNA-UHFFFAOYSA-N 2 2 270.340 0.873 50 0 CCAALP CCOc1ccccc1CCNC(=O)[C@@H]1C[C@@H]([NH3+])C[NH2+]1 ZINC000067490562 348775526 /nfs/dbraw/zinc/77/55/26/348775526.db2.gz BDPMRYGJXMRNEW-OLZOCXBDSA-N 2 2 277.368 0.433 50 0 CCAALP C[NH+](C)C[C@](C)(O)C[NH2+][C@@H]1CC[N@@H+]2CCC[C@@H]2C1 ZINC000090776329 180038846 /nfs/dbraw/zinc/03/88/46/180038846.db2.gz NYPLLELCFRUTBY-MGPQQGTHSA-N 3 2 255.406 0.515 50 0 CCAALP C[NH+](C)C[C@](C)(O)C[NH2+][C@@H]1CC[N@H+]2CCC[C@@H]2C1 ZINC000090776329 180038847 /nfs/dbraw/zinc/03/88/47/180038847.db2.gz NYPLLELCFRUTBY-MGPQQGTHSA-N 3 2 255.406 0.515 50 0 CCAALP Cc1nc(N2C[C@H](CO)[C@H](C[NH+]3CCCC3)C2)cc[nH+]1 ZINC000091595858 180202551 /nfs/dbraw/zinc/20/25/51/180202551.db2.gz BVPUNTLDFDZSFR-ZIAGYGMSSA-N 2 2 276.384 0.926 50 0 CCAALP Nc1nc(N[C@H]2CC[C@H](O)CC2)cc([C@H]2C[C@@H]([NH3+])C2)[nH+]1 ZINC000241081922 352305020 /nfs/dbraw/zinc/30/50/20/352305020.db2.gz YSOQKLQFLKPDLV-BIBSGERRSA-N 2 2 277.372 0.979 50 0 CCAALP CN1CC[N@H+](C)[C@@H](CNC(=O)CCC[NH+]2CCCC2)C1 ZINC000584904172 359244173 /nfs/dbraw/zinc/24/41/73/359244173.db2.gz NPZUGCALXBQVJB-AWEZNQCLSA-N 2 2 282.432 0.224 50 0 CCAALP CN1CC[N@@H+](C)[C@@H](CNC(=O)CCC[NH+]2CCCC2)C1 ZINC000584904172 359244176 /nfs/dbraw/zinc/24/41/76/359244176.db2.gz NPZUGCALXBQVJB-AWEZNQCLSA-N 2 2 282.432 0.224 50 0 CCAALP Cc1nn(C)c(C)c1C[N@H+](C)C[C@@]1(O)CCC[NH+](C)C1 ZINC000041123515 388861264 /nfs/dbraw/zinc/86/12/64/388861264.db2.gz ZGUJQPMPGGYHJG-OAHLLOKOSA-N 2 2 280.416 0.925 50 0 CCAALP Cc1nn(C)c(C)c1C[N@@H+](C)C[C@@]1(O)CCC[NH+](C)C1 ZINC000041123515 388861270 /nfs/dbraw/zinc/86/12/70/388861270.db2.gz ZGUJQPMPGGYHJG-OAHLLOKOSA-N 2 2 280.416 0.925 50 0 CCAALP Cc1nn(C)c(C)c1C[NH+](C)C[C@@]1(O)CCC[N@H+](C)C1 ZINC000041123515 388861273 /nfs/dbraw/zinc/86/12/73/388861273.db2.gz ZGUJQPMPGGYHJG-OAHLLOKOSA-N 2 2 280.416 0.925 50 0 CCAALP Cc1nn(C)c(C)c1C[NH+](C)C[C@@]1(O)CCC[N@@H+](C)C1 ZINC000041123515 388861276 /nfs/dbraw/zinc/86/12/76/388861276.db2.gz ZGUJQPMPGGYHJG-OAHLLOKOSA-N 2 2 280.416 0.925 50 0 CCAALP Cc1c[nH+]c(N2CC[C@@](O)(C[NH+](C)C)C2)nc1N(C)C ZINC000072478906 388965919 /nfs/dbraw/zinc/96/59/19/388965919.db2.gz HGRUXFGIJGTLGF-CQSZACIVSA-N 2 2 279.388 0.354 50 0 CCAALP CCc1c(C)[nH+]c(N)nc1N1CC[N@H+](C)[C@H](CO)C1 ZINC000095386536 389041425 /nfs/dbraw/zinc/04/14/25/389041425.db2.gz QPGAWJSNYAASJZ-JTQLQIEISA-N 2 2 265.361 0.042 50 0 CCAALP CCc1c(C)[nH+]c(N)nc1N1CC[N@@H+](C)[C@H](CO)C1 ZINC000095386536 389041427 /nfs/dbraw/zinc/04/14/27/389041427.db2.gz QPGAWJSNYAASJZ-JTQLQIEISA-N 2 2 265.361 0.042 50 0 CCAALP c1nncn1C1CC[NH+](Cc2cc3n(n2)CC[NH2+]C3)CC1 ZINC000072146888 176325625 /nfs/dbraw/zinc/32/56/25/176325625.db2.gz OOQBAKLLJGZQOY-UHFFFAOYSA-N 2 2 287.371 0.415 50 0 CCAALP C[N@@H+]1CCc2ncnc(N3CC[NH+]4CCC[C@H]4C3)c2C1 ZINC000247961243 277190081 /nfs/dbraw/zinc/19/00/81/277190081.db2.gz DXEKTKJRWFIRRR-LBPRGKRZSA-N 2 2 273.384 0.749 50 0 CCAALP C[N@H+]1CCc2ncnc(N3CC[NH+]4CCC[C@H]4C3)c2C1 ZINC000247961243 277190083 /nfs/dbraw/zinc/19/00/83/277190083.db2.gz DXEKTKJRWFIRRR-LBPRGKRZSA-N 2 2 273.384 0.749 50 0 CCAALP C[NH+]1CCc2ncnc(N3CC[N@@H+]4CCC[C@H]4C3)c2C1 ZINC000247961243 277190084 /nfs/dbraw/zinc/19/00/84/277190084.db2.gz DXEKTKJRWFIRRR-LBPRGKRZSA-N 2 2 273.384 0.749 50 0 CCAALP C[NH+]1CCc2ncnc(N3CC[N@H+]4CCC[C@H]4C3)c2C1 ZINC000247961243 277190086 /nfs/dbraw/zinc/19/00/86/277190086.db2.gz DXEKTKJRWFIRRR-LBPRGKRZSA-N 2 2 273.384 0.749 50 0 CCAALP CC[N@H+](C[C@H]1CCC[NH2+]C1)[C@H]1CCS(=O)(=O)C1 ZINC000261542239 279230577 /nfs/dbraw/zinc/23/05/77/279230577.db2.gz OCLDYOOVPYGQBX-RYUDHWBXSA-N 2 2 260.403 0.495 50 0 CCAALP CC[N@@H+](C[C@H]1CCC[NH2+]C1)[C@H]1CCS(=O)(=O)C1 ZINC000261542239 279230580 /nfs/dbraw/zinc/23/05/80/279230580.db2.gz OCLDYOOVPYGQBX-RYUDHWBXSA-N 2 2 260.403 0.495 50 0 CCAALP C[N@H+](CC(=O)NC[C@@H]1CCCCO1)C1CC[NH2+]CC1 ZINC000534659589 328342209 /nfs/dbraw/zinc/34/22/09/328342209.db2.gz OMCJGVRXQTYDPA-ZDUSSCGKSA-N 2 2 269.389 0.356 50 0 CCAALP C[N@@H+](CC(=O)NC[C@@H]1CCCCO1)C1CC[NH2+]CC1 ZINC000534659589 328342211 /nfs/dbraw/zinc/34/22/11/328342211.db2.gz OMCJGVRXQTYDPA-ZDUSSCGKSA-N 2 2 269.389 0.356 50 0 CCAALP Cc1csc(CC[NH2+][C@@H](C)C[N@H+](C)CCO)n1 ZINC000534669311 328346745 /nfs/dbraw/zinc/34/67/45/328346745.db2.gz UOPMNRJWFMWIJP-JTQLQIEISA-N 2 2 257.403 0.896 50 0 CCAALP Cc1csc(CC[NH2+][C@@H](C)C[N@@H+](C)CCO)n1 ZINC000534669311 328346746 /nfs/dbraw/zinc/34/67/46/328346746.db2.gz UOPMNRJWFMWIJP-JTQLQIEISA-N 2 2 257.403 0.896 50 0 CCAALP CC[N@@H+]1CCCC[C@H]1CNc1nc(C)[nH+]c(N)n1 ZINC000585092902 545102613 /nfs/dbraw/zinc/10/26/13/545102613.db2.gz TTWFSENPNOASGH-JTQLQIEISA-N 2 2 250.350 0.301 50 0 CCAALP CC[N@H+]1CCCC[C@H]1CNc1nc(C)[nH+]c(N)n1 ZINC000585092902 545102614 /nfs/dbraw/zinc/10/26/14/545102614.db2.gz TTWFSENPNOASGH-JTQLQIEISA-N 2 2 250.350 0.301 50 0 CCAALP C[NH+](C)C[C@@H]1COCC[N@H+](CC(C)(C)N2CCOCC2)C1 ZINC000823690217 821531511 /nfs/dbraw/zinc/53/15/11/821531511.db2.gz PJCGXFUDNJIOFE-HNNXBMFYSA-N 2 2 299.459 0.607 50 0 CCAALP C[NH+](C)C[C@@H]1COCC[N@@H+](CC(C)(C)N2CCOCC2)C1 ZINC000823690217 821531514 /nfs/dbraw/zinc/53/15/14/821531514.db2.gz PJCGXFUDNJIOFE-HNNXBMFYSA-N 2 2 299.459 0.607 50 0 CCAALP C[NH+](C)C[C@@H]1COCCN(CC(C)(C)[NH+]2CCOCC2)C1 ZINC000823690217 821531517 /nfs/dbraw/zinc/53/15/17/821531517.db2.gz PJCGXFUDNJIOFE-HNNXBMFYSA-N 2 2 299.459 0.607 50 0 CCAALP Cc1cccc(NC[C@](C)(O)C[NH+]2CCOCC2)[nH+]1 ZINC000097163326 349631117 /nfs/dbraw/zinc/63/11/17/349631117.db2.gz XFWFVJSKSRXALO-AWEZNQCLSA-N 2 2 265.357 0.885 50 0 CCAALP [NH3+]CCC[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000019852839 348071843 /nfs/dbraw/zinc/07/18/43/348071843.db2.gz AVPJLKZGMWXENP-UHFFFAOYSA-N 2 2 277.368 0.882 50 0 CCAALP [NH3+]CCCN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019852839 348071847 /nfs/dbraw/zinc/07/18/47/348071847.db2.gz AVPJLKZGMWXENP-UHFFFAOYSA-N 2 2 277.368 0.882 50 0 CCAALP C[C@@H]1C[C@H]([NH+](C)CC(=O)N2CCOCC2)CC[N@@H+]1C ZINC000076040383 349063969 /nfs/dbraw/zinc/06/39/69/349063969.db2.gz UYUKSNYHGLYJHU-CHWSQXEVSA-N 2 2 269.389 0.260 50 0 CCAALP C[C@@H]1C[C@H]([NH+](C)CC(=O)N2CCOCC2)CC[N@H+]1C ZINC000076040383 349063970 /nfs/dbraw/zinc/06/39/70/349063970.db2.gz UYUKSNYHGLYJHU-CHWSQXEVSA-N 2 2 269.389 0.260 50 0 CCAALP C[C@@H]1C[C@H]([N@H+](C)CC(=O)N2CCOCC2)CC[NH+]1C ZINC000076040383 349063971 /nfs/dbraw/zinc/06/39/71/349063971.db2.gz UYUKSNYHGLYJHU-CHWSQXEVSA-N 2 2 269.389 0.260 50 0 CCAALP C[C@@H]1C[C@H]([N@@H+](C)CC(=O)N2CCOCC2)CC[NH+]1C ZINC000076040383 349063972 /nfs/dbraw/zinc/06/39/72/349063972.db2.gz UYUKSNYHGLYJHU-CHWSQXEVSA-N 2 2 269.389 0.260 50 0 CCAALP Cc1nc(N2CCN(c3[nH+]ccn3C)CC2)cc[nH+]1 ZINC000078293495 349132452 /nfs/dbraw/zinc/13/24/52/349132452.db2.gz GEHNZHKKRQRRRR-UHFFFAOYSA-N 2 2 258.329 0.845 50 0 CCAALP COc1cc(C)ccc1OCC[N@@H+]1CC[C@@H]([NH3+])[C@H](O)C1 ZINC000082119989 349290971 /nfs/dbraw/zinc/29/09/71/349290971.db2.gz DOTHQTSGPVWKHT-CHWSQXEVSA-N 2 2 280.368 0.776 50 0 CCAALP COc1cc(C)ccc1OCC[N@H+]1CC[C@@H]([NH3+])[C@H](O)C1 ZINC000082119989 349290974 /nfs/dbraw/zinc/29/09/74/349290974.db2.gz DOTHQTSGPVWKHT-CHWSQXEVSA-N 2 2 280.368 0.776 50 0 CCAALP C[C@@H](Cn1cc[nH+]c1)NC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000089904417 349411870 /nfs/dbraw/zinc/41/18/70/349411870.db2.gz LGBWVQMYHBBHEC-STQMWFEESA-N 2 2 295.387 0.292 50 0 CCAALP C[N@H+](CCO)C[C@@H]1C[NH+](Cc2cccnc2)C[C@@H]1CO ZINC000091757510 180247626 /nfs/dbraw/zinc/24/76/26/180247626.db2.gz LYRMULKQHMTLHC-HUUCEWRRSA-N 2 2 279.384 0.046 50 0 CCAALP C[N@@H+](CCO)C[C@@H]1C[NH+](Cc2cccnc2)C[C@@H]1CO ZINC000091757510 180247628 /nfs/dbraw/zinc/24/76/28/180247628.db2.gz LYRMULKQHMTLHC-HUUCEWRRSA-N 2 2 279.384 0.046 50 0 CCAALP C[NH+](CCO)C[C@@H]1C[N@H+](Cc2cccnc2)C[C@@H]1CO ZINC000091757510 180247629 /nfs/dbraw/zinc/24/76/29/180247629.db2.gz LYRMULKQHMTLHC-HUUCEWRRSA-N 2 2 279.384 0.046 50 0 CCAALP C[NH+](CCO)C[C@@H]1C[N@@H+](Cc2cccnc2)C[C@@H]1CO ZINC000091757510 180247631 /nfs/dbraw/zinc/24/76/31/180247631.db2.gz LYRMULKQHMTLHC-HUUCEWRRSA-N 2 2 279.384 0.046 50 0 CCAALP Cc1[nH+]ccn1CC[N@@H+](C)CC(=O)Nc1ccn(C)n1 ZINC000244874579 352314511 /nfs/dbraw/zinc/31/45/11/352314511.db2.gz XDPHXZDJUKMZIG-UHFFFAOYSA-N 2 2 276.344 0.496 50 0 CCAALP Cc1[nH+]ccn1CC[N@H+](C)CC(=O)Nc1ccn(C)n1 ZINC000244874579 352314514 /nfs/dbraw/zinc/31/45/14/352314514.db2.gz XDPHXZDJUKMZIG-UHFFFAOYSA-N 2 2 276.344 0.496 50 0 CCAALP C[C@H](Cn1cccn1)[NH2+]C[C@H](O)C[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000248003465 352429014 /nfs/dbraw/zinc/42/90/14/352429014.db2.gz OMFURVZQMZMTDF-QPSCCSFWSA-N 2 2 296.415 0.331 50 0 CCAALP CSCCNC(=O)[C@@H]1CCC[N@@H+]1C1CC[NH2+]CC1 ZINC000083410333 389002714 /nfs/dbraw/zinc/00/27/14/389002714.db2.gz MWQSHMRSXJSGGK-LBPRGKRZSA-N 2 2 271.430 0.682 50 0 CCAALP CSCCNC(=O)[C@@H]1CCC[N@H+]1C1CC[NH2+]CC1 ZINC000083410333 389002717 /nfs/dbraw/zinc/00/27/17/389002717.db2.gz MWQSHMRSXJSGGK-LBPRGKRZSA-N 2 2 271.430 0.682 50 0 CCAALP Cn1c(C[NH+]2CCC(O)CC2)nnc1C1CC[NH+](C)CC1 ZINC000077504581 388989067 /nfs/dbraw/zinc/98/90/67/388989067.db2.gz QPVUXYJSOOAQLO-UHFFFAOYSA-N 2 2 293.415 0.581 50 0 CCAALP Cc1[nH+]c(CN2CCO[C@H](CC[NH3+])C2)n(C)c1C ZINC000426674157 389676373 /nfs/dbraw/zinc/67/63/73/389676373.db2.gz IFHGXVZWNBRFAS-GFCCVEGCSA-N 2 2 252.362 0.587 50 0 CCAALP Cc1[nH+]c(N)nc(NCCc2[nH]cc[nH+]2)c1Cl ZINC000584897308 411834890 /nfs/dbraw/zinc/83/48/90/411834890.db2.gz CUOFHXBZCORNTB-UHFFFAOYSA-N 2 2 252.709 0.820 50 0 CCAALP C[N@@H+](Cc1cc2n(n1)CCC[NH2+]C2)C[C@@H]1COCCO1 ZINC000072154531 176328261 /nfs/dbraw/zinc/32/82/61/176328261.db2.gz BFPHGCUFXHXYME-CQSZACIVSA-N 2 2 280.372 0.224 50 0 CCAALP C[N@H+](Cc1cc2n(n1)CCC[NH2+]C2)C[C@@H]1COCCO1 ZINC000072154531 176328263 /nfs/dbraw/zinc/32/82/63/176328263.db2.gz BFPHGCUFXHXYME-CQSZACIVSA-N 2 2 280.372 0.224 50 0 CCAALP CC[N@H+](C[C@@H]1CCC[NH2+]C1)[C@H]1CCS(=O)(=O)C1 ZINC000261542238 279219445 /nfs/dbraw/zinc/21/94/45/279219445.db2.gz OCLDYOOVPYGQBX-NEPJUHHUSA-N 2 2 260.403 0.495 50 0 CCAALP CC[N@@H+](C[C@@H]1CCC[NH2+]C1)[C@H]1CCS(=O)(=O)C1 ZINC000261542238 279219446 /nfs/dbraw/zinc/21/94/46/279219446.db2.gz OCLDYOOVPYGQBX-NEPJUHHUSA-N 2 2 260.403 0.495 50 0 CCAALP C[C@H](Cn1cc[nH+]c1)[NH2+]CC1(CN2CCOCC2)CC1 ZINC000534590733 328318101 /nfs/dbraw/zinc/31/81/01/328318101.db2.gz HEHFKLWAHYTOEQ-CQSZACIVSA-N 2 2 278.400 0.974 50 0 CCAALP O=C([C@@H]1C=CC[NH2+]1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000534590728 328318104 /nfs/dbraw/zinc/31/81/04/328318104.db2.gz ZWWGNOPTVRXOBU-ZDUSSCGKSA-N 2 2 260.341 0.650 50 0 CCAALP Cc1ccn2cc(CNC(=O)[C@@H]3C=CC[NH2+]3)[nH+]c2c1 ZINC000534640966 328336354 /nfs/dbraw/zinc/33/63/54/328336354.db2.gz YOQMWZYDAYTRMI-LBPRGKRZSA-N 2 2 256.309 0.787 50 0 CCAALP CCCn1cc[nH+]c1CNC(=O)[C@@H](C)C[NH+]1CCOCC1 ZINC000534665401 328345143 /nfs/dbraw/zinc/34/51/43/328345143.db2.gz XNUJERVGIDGYOC-ZDUSSCGKSA-N 2 2 294.399 0.878 50 0 CCAALP CCCc1cc(CNC(=O)[C@@H]([NH3+])Cc2c[nH+]c[nH]2)on1 ZINC000823009664 821501947 /nfs/dbraw/zinc/50/19/47/821501947.db2.gz ZXHGNSFOBVSOKU-LBPRGKRZSA-N 2 2 277.328 0.536 50 0 CCAALP Cc1c[nH]c(C[NH+]2CCC(O)(C[NH+](C)C)CC2)n1 ZINC000823683771 821531477 /nfs/dbraw/zinc/53/14/77/821531477.db2.gz AEQHEXGKCFCBAH-UHFFFAOYSA-N 2 2 252.362 0.607 50 0 CCAALP C[N@@H+](CC(=O)NC1CC1)C[C@@H]1CC[NH+](C)C1(C)C ZINC000823690493 821532079 /nfs/dbraw/zinc/53/20/79/821532079.db2.gz YNRNPXJSADUPPT-NSHDSACASA-N 2 2 253.390 0.927 50 0 CCAALP C[N@H+](CC(=O)NC1CC1)C[C@@H]1CC[NH+](C)C1(C)C ZINC000823690493 821532086 /nfs/dbraw/zinc/53/20/86/821532086.db2.gz YNRNPXJSADUPPT-NSHDSACASA-N 2 2 253.390 0.927 50 0 CCAALP C[NH+](CC(=O)NC1CC1)C[C@@H]1CC[N@H+](C)C1(C)C ZINC000823690493 821532092 /nfs/dbraw/zinc/53/20/92/821532092.db2.gz YNRNPXJSADUPPT-NSHDSACASA-N 2 2 253.390 0.927 50 0 CCAALP C[NH+](CC(=O)NC1CC1)C[C@@H]1CC[N@@H+](C)C1(C)C ZINC000823690493 821532097 /nfs/dbraw/zinc/53/20/97/821532097.db2.gz YNRNPXJSADUPPT-NSHDSACASA-N 2 2 253.390 0.927 50 0 CCAALP C[C@H](C(=O)NCC1CC[NH+](C)CC1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000823759316 821535254 /nfs/dbraw/zinc/53/52/54/821535254.db2.gz DFLVMOWDHDLKQJ-HZSPNIEDSA-N 2 2 297.443 0.942 50 0 CCAALP C[C@H](C(=O)NCC1CC[NH+](C)CC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000823759316 821535259 /nfs/dbraw/zinc/53/52/59/821535259.db2.gz DFLVMOWDHDLKQJ-HZSPNIEDSA-N 2 2 297.443 0.942 50 0 CCAALP COc1cc(NCCC[N@@H+]2CCCC[C@H]2CO)nc(N)[nH+]1 ZINC000828710792 821810714 /nfs/dbraw/zinc/81/07/14/821810714.db2.gz FPEKJHSEVUMFGJ-NSHDSACASA-N 2 2 295.387 0.716 50 0 CCAALP COc1cc(NCCC[N@H+]2CCCC[C@H]2CO)nc(N)[nH+]1 ZINC000828710792 821810726 /nfs/dbraw/zinc/81/07/26/821810726.db2.gz FPEKJHSEVUMFGJ-NSHDSACASA-N 2 2 295.387 0.716 50 0 CCAALP CC[NH+]1CCC(C(=O)NCCc2c[nH+]c[nH]2)CC1 ZINC000097528991 349643623 /nfs/dbraw/zinc/64/36/23/349643623.db2.gz BEKVLVAGVNRHRM-UHFFFAOYSA-N 2 2 250.346 0.800 50 0 CCAALP CC[NH+]1CCC(C(=O)NCCc2c[nH]c[nH+]2)CC1 ZINC000097528991 349643625 /nfs/dbraw/zinc/64/36/25/349643625.db2.gz BEKVLVAGVNRHRM-UHFFFAOYSA-N 2 2 250.346 0.800 50 0 CCAALP O=C(NCCC[NH+]1CCOCC1)c1ccc2[nH+]ccn2c1 ZINC000068510632 348814179 /nfs/dbraw/zinc/81/41/79/348814179.db2.gz KZLKFVSYTFKQOP-UHFFFAOYSA-N 2 2 288.351 0.786 50 0 CCAALP Cc1cnn(CC[NH2+]C[C@H](O)C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000072253946 348916847 /nfs/dbraw/zinc/91/68/47/348916847.db2.gz VXPVSZPXTQKVFL-ZNMIVQPWSA-N 2 2 296.415 0.251 50 0 CCAALP Cc1cnn(CC[NH2+]C[C@H](O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000072253946 348916849 /nfs/dbraw/zinc/91/68/49/348916849.db2.gz VXPVSZPXTQKVFL-ZNMIVQPWSA-N 2 2 296.415 0.251 50 0 CCAALP C[C@H](Cn1cc[nH+]c1)NC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000089904418 349412125 /nfs/dbraw/zinc/41/21/25/349412125.db2.gz LGBWVQMYHBBHEC-QWHCGFSZSA-N 2 2 295.387 0.292 50 0 CCAALP [NH3+][C@H]1CC[C@@H](C(=O)N2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000091544576 180185680 /nfs/dbraw/zinc/18/56/80/180185680.db2.gz PWJMMHADEKKKLT-KGLIPLIRSA-N 2 2 288.395 0.853 50 0 CCAALP C[N@H+](CCO)C[C@@H]1C[NH+](Cc2ccc(F)cc2)C[C@@H]1CO ZINC000091876858 180278800 /nfs/dbraw/zinc/27/88/00/180278800.db2.gz ZBGYQTDNMAZOFV-HUUCEWRRSA-N 2 2 296.386 0.790 50 0 CCAALP C[N@@H+](CCO)C[C@@H]1C[NH+](Cc2ccc(F)cc2)C[C@@H]1CO ZINC000091876858 180278802 /nfs/dbraw/zinc/27/88/02/180278802.db2.gz ZBGYQTDNMAZOFV-HUUCEWRRSA-N 2 2 296.386 0.790 50 0 CCAALP C[NH+](CCO)C[C@@H]1C[N@H+](Cc2ccc(F)cc2)C[C@@H]1CO ZINC000091876858 180278804 /nfs/dbraw/zinc/27/88/04/180278804.db2.gz ZBGYQTDNMAZOFV-HUUCEWRRSA-N 2 2 296.386 0.790 50 0 CCAALP C[NH+](CCO)C[C@@H]1C[N@@H+](Cc2ccc(F)cc2)C[C@@H]1CO ZINC000091876858 180278806 /nfs/dbraw/zinc/27/88/06/180278806.db2.gz ZBGYQTDNMAZOFV-HUUCEWRRSA-N 2 2 296.386 0.790 50 0 CCAALP C[NH+](C)[C@H]1CCN(Cc2c[nH+]c[nH]2)C[C@H]1CCCO ZINC000091998074 180302766 /nfs/dbraw/zinc/30/27/66/180302766.db2.gz YZOZFCQCDWYIQZ-OCCSQVGLSA-N 2 2 266.389 0.934 50 0 CCAALP C[NH+](C)[C@H]1CCN(Cc2c[nH]c[nH+]2)C[C@H]1CCCO ZINC000091998074 180302768 /nfs/dbraw/zinc/30/27/68/180302768.db2.gz YZOZFCQCDWYIQZ-OCCSQVGLSA-N 2 2 266.389 0.934 50 0 CCAALP Cn1ccc(NC(=O)C[N@H+](C)CCCc2[nH+]ccn2C)n1 ZINC000244742134 352311903 /nfs/dbraw/zinc/31/19/03/352311903.db2.gz OCIPZBZBHLUHPS-UHFFFAOYSA-N 2 2 290.371 0.657 50 0 CCAALP Cn1ccc(NC(=O)C[N@@H+](C)CCCc2[nH+]ccn2C)n1 ZINC000244742134 352311907 /nfs/dbraw/zinc/31/19/07/352311907.db2.gz OCIPZBZBHLUHPS-UHFFFAOYSA-N 2 2 290.371 0.657 50 0 CCAALP O=C([C@@H]1C[NH2+]CCO1)N1CCC(Oc2cc[nH+]cc2)CC1 ZINC000299789293 354052734 /nfs/dbraw/zinc/05/27/34/354052734.db2.gz ZOYNKZBDKKNLED-AWEZNQCLSA-N 2 2 291.351 0.440 50 0 CCAALP CNc1cc(N2CC[N@H+](CCO)C(C)(C)C2)nc[nH+]1 ZINC000585139207 359251388 /nfs/dbraw/zinc/25/13/88/359251388.db2.gz UZDBPQDYCASPDE-UHFFFAOYSA-N 2 2 265.361 0.411 50 0 CCAALP CNc1cc(N2CC[N@@H+](CCO)C(C)(C)C2)nc[nH+]1 ZINC000585139207 359251390 /nfs/dbraw/zinc/25/13/90/359251390.db2.gz UZDBPQDYCASPDE-UHFFFAOYSA-N 2 2 265.361 0.411 50 0 CCAALP C[C@@H]1C[NH+](CC(O)C[N@@H+]2CCCO[C@H](C)C2)CCCO1 ZINC000194469865 389096709 /nfs/dbraw/zinc/09/67/09/389096709.db2.gz CBLVTADOECZGGK-ZIAGYGMSSA-N 2 2 286.416 0.569 50 0 CCAALP C[C@@H]1C[NH+](CC(O)C[N@H+]2CCCO[C@H](C)C2)CCCO1 ZINC000194469865 389096711 /nfs/dbraw/zinc/09/67/11/389096711.db2.gz CBLVTADOECZGGK-ZIAGYGMSSA-N 2 2 286.416 0.569 50 0 CCAALP O=C1[C@@H]([NH2+]C2CCC2)CCCN1CC[NH+]1CCOCC1 ZINC000170072907 389455503 /nfs/dbraw/zinc/45/55/03/389455503.db2.gz RPIMZVKCGDYFBU-AWEZNQCLSA-N 2 2 281.400 0.452 50 0 CCAALP COCCn1cc[nH+]c1CN1CC[C@H]2C[NH2+]C[C@H]21 ZINC000426589991 389673712 /nfs/dbraw/zinc/67/37/12/389673712.db2.gz OSEJHTRAPDNVEJ-NWDGAFQWSA-N 2 2 250.346 0.323 50 0 CCAALP CC[N@@H+]1CCC[C@H](C(=O)NCCc2[nH]cc[nH+]2)C1 ZINC000426697308 389677164 /nfs/dbraw/zinc/67/71/64/389677164.db2.gz IDQOAIDYGUWSCQ-NSHDSACASA-N 2 2 250.346 0.800 50 0 CCAALP CC[N@H+]1CCC[C@H](C(=O)NCCc2[nH]cc[nH+]2)C1 ZINC000426697308 389677165 /nfs/dbraw/zinc/67/71/65/389677165.db2.gz IDQOAIDYGUWSCQ-NSHDSACASA-N 2 2 250.346 0.800 50 0 CCAALP Cc1c[nH]c(CNC(=O)Cc2ccc(OCC[NH3+])cc2)[nH+]1 ZINC000426746365 389678211 /nfs/dbraw/zinc/67/82/11/389678211.db2.gz XQFPLUAQDBDYMA-UHFFFAOYSA-N 2 2 288.351 0.915 50 0 CCAALP Nc1nc(NCCc2c[nH]c[nH+]2)cc([C@@H]2CCOC2)[nH+]1 ZINC000426372173 411818953 /nfs/dbraw/zinc/81/89/53/411818953.db2.gz GIJGUOWIIVQIGP-SECBINFHSA-N 2 2 274.328 0.362 50 0 CCAALP Nc1nc(NCCc2c[nH+]c[nH]2)cc([C@@H]2CCOC2)[nH+]1 ZINC000426372173 411818956 /nfs/dbraw/zinc/81/89/56/411818956.db2.gz GIJGUOWIIVQIGP-SECBINFHSA-N 2 2 274.328 0.362 50 0 CCAALP c1nc(N2CCN([C@H]3CC[NH2+]C3)CC2)cc(NC2CC2)[nH+]1 ZINC000333518563 545039812 /nfs/dbraw/zinc/03/98/12/545039812.db2.gz KDCDQANREIZUGY-ZDUSSCGKSA-N 2 2 288.399 0.535 50 0 CCAALP C[N@H+](CC(=O)N1CCC[C@H](CCCO)C1)C1CC[NH2+]CC1 ZINC000534577784 328310730 /nfs/dbraw/zinc/31/07/30/328310730.db2.gz XLCSAWQAQGTTEQ-CQSZACIVSA-N 2 2 297.443 0.681 50 0 CCAALP C[N@@H+](CC(=O)N1CCC[C@H](CCCO)C1)C1CC[NH2+]CC1 ZINC000534577784 328310732 /nfs/dbraw/zinc/31/07/32/328310732.db2.gz XLCSAWQAQGTTEQ-CQSZACIVSA-N 2 2 297.443 0.681 50 0 CCAALP C[C@H](Cc1cccnc1)NC(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000534587697 328316049 /nfs/dbraw/zinc/31/60/49/328316049.db2.gz OQURPCFSKJQMDW-CYBMUJFWSA-N 2 2 290.411 0.813 50 0 CCAALP C[C@H](Cc1cccnc1)NC(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000534587697 328316050 /nfs/dbraw/zinc/31/60/50/328316050.db2.gz OQURPCFSKJQMDW-CYBMUJFWSA-N 2 2 290.411 0.813 50 0 CCAALP O=C(CC[NH2+]C1COC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000095450993 349611671 /nfs/dbraw/zinc/61/16/71/349611671.db2.gz JWKKAEQOMNRYCD-UHFFFAOYSA-N 2 2 290.367 0.109 50 0 CCAALP CN(C[C@@H](O)CN1CC[NH+](C)CC1)c1cc[nH+]cc1Cl ZINC000097104691 349628139 /nfs/dbraw/zinc/62/81/39/349628139.db2.gz LVSGVUBGLBCNFZ-GFCCVEGCSA-N 2 2 298.818 0.780 50 0 CCAALP CN(C[C@@H](O)C[NH+]1CCN(C)CC1)c1cc[nH+]cc1Cl ZINC000097104691 349628141 /nfs/dbraw/zinc/62/81/41/349628141.db2.gz LVSGVUBGLBCNFZ-GFCCVEGCSA-N 2 2 298.818 0.780 50 0 CCAALP C[C@@]1(C[N@@H+]2CCO[C@@H](Cn3cccn3)C2)CC[NH2+]C1 ZINC000261979077 137026869 /nfs/dbraw/zinc/02/68/69/137026869.db2.gz JBOAEILGLMLVTP-ZIAGYGMSSA-N 2 2 264.373 0.584 50 0 CCAALP C[C@@]1(C[N@H+]2CCO[C@@H](Cn3cccn3)C2)CC[NH2+]C1 ZINC000261979077 137026870 /nfs/dbraw/zinc/02/68/70/137026870.db2.gz JBOAEILGLMLVTP-ZIAGYGMSSA-N 2 2 264.373 0.584 50 0 CCAALP [NH2+]=c1n(CCO)c2ccccc2n1CC[NH+]1CCOCC1 ZINC000004635706 347999108 /nfs/dbraw/zinc/99/91/08/347999108.db2.gz JVBCUOSSDOKIEW-UHFFFAOYSA-N 2 2 290.367 0.247 50 0 CCAALP OCC[NH+]1CCN(C2CC[NH+](Cc3ccco3)CC2)CC1 ZINC000019939077 348074901 /nfs/dbraw/zinc/07/49/01/348074901.db2.gz QFDKQPZTYSWUAB-UHFFFAOYSA-N 2 2 293.411 0.854 50 0 CCAALP O=C([C@H]1C[C@H](O)C[NH2+]1)N1CC[NH+](Cc2cccs2)CC1 ZINC000037800865 348205444 /nfs/dbraw/zinc/20/54/44/348205444.db2.gz HBWPNZVPYXZKCH-WCQYABFASA-N 2 2 295.408 0.115 50 0 CCAALP CC(C)[C@H]([NH3+])C(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000037802770 348206386 /nfs/dbraw/zinc/20/63/86/348206386.db2.gz XGTJJEYKRIQFBW-AWEZNQCLSA-N 2 2 276.384 0.709 50 0 CCAALP COC(=O)[C@@H](C)[NH+]1CCC(C[NH+]2CCOCC2)CC1 ZINC000051959206 348501124 /nfs/dbraw/zinc/50/11/24/348501124.db2.gz KYHWYZLPLWBQJF-GFCCVEGCSA-N 2 2 270.373 0.592 50 0 CCAALP C[N@@H+](Cc1ccccc1)C[C@H](O)C[NH+]1CCC[C@H](O)C1 ZINC000058159295 348621937 /nfs/dbraw/zinc/62/19/37/348621937.db2.gz IRFGNEMDWWWVJJ-HOTGVXAUSA-N 2 2 278.396 0.936 50 0 CCAALP C[N@H+](Cc1ccccc1)C[C@H](O)C[NH+]1CCC[C@H](O)C1 ZINC000058159295 348621939 /nfs/dbraw/zinc/62/19/39/348621939.db2.gz IRFGNEMDWWWVJJ-HOTGVXAUSA-N 2 2 278.396 0.936 50 0 CCAALP C[NH+](Cc1ccccc1)C[C@H](O)C[N@@H+]1CCC[C@H](O)C1 ZINC000058159295 348621941 /nfs/dbraw/zinc/62/19/41/348621941.db2.gz IRFGNEMDWWWVJJ-HOTGVXAUSA-N 2 2 278.396 0.936 50 0 CCAALP C[NH+](Cc1ccccc1)C[C@H](O)C[N@H+]1CCC[C@H](O)C1 ZINC000058159295 348621944 /nfs/dbraw/zinc/62/19/44/348621944.db2.gz IRFGNEMDWWWVJJ-HOTGVXAUSA-N 2 2 278.396 0.936 50 0 CCAALP Cc1c[nH+]c(NCCC[N@@H+]2CCNC(=O)C2)nc1N(C)C ZINC000065395385 348712337 /nfs/dbraw/zinc/71/23/37/348712337.db2.gz ASOHUDVRGUDUJX-UHFFFAOYSA-N 2 2 292.387 0.085 50 0 CCAALP Cc1c[nH+]c(NCCC[N@H+]2CCNC(=O)C2)nc1N(C)C ZINC000065395385 348712342 /nfs/dbraw/zinc/71/23/42/348712342.db2.gz ASOHUDVRGUDUJX-UHFFFAOYSA-N 2 2 292.387 0.085 50 0 CCAALP Cn1cc[nH+]c1CN1CC[NH+](CC(C)(C)O)CC1 ZINC000065594091 348722907 /nfs/dbraw/zinc/72/29/07/348722907.db2.gz MYVJVUSRQQOWDL-UHFFFAOYSA-N 2 2 252.362 0.309 50 0 CCAALP CC(C)(C)[C@@H](Cn1cc[nH+]c1)NC(=O)C1([NH3+])CC1 ZINC000071762788 348911226 /nfs/dbraw/zinc/91/12/26/348911226.db2.gz WSDRFEGHHGHQAR-SNVBAGLBSA-N 2 2 250.346 0.905 50 0 CCAALP C[C@@H]1C[C@@H]([NH+](C)CC(=O)N2CCOCC2)CC[N@@H+]1C ZINC000076040387 349064351 /nfs/dbraw/zinc/06/43/51/349064351.db2.gz UYUKSNYHGLYJHU-OLZOCXBDSA-N 2 2 269.389 0.260 50 0 CCAALP C[C@@H]1C[C@@H]([NH+](C)CC(=O)N2CCOCC2)CC[N@H+]1C ZINC000076040387 349064355 /nfs/dbraw/zinc/06/43/55/349064355.db2.gz UYUKSNYHGLYJHU-OLZOCXBDSA-N 2 2 269.389 0.260 50 0 CCAALP C[C@@H]1C[C@@H]([N@H+](C)CC(=O)N2CCOCC2)CC[NH+]1C ZINC000076040387 349064360 /nfs/dbraw/zinc/06/43/60/349064360.db2.gz UYUKSNYHGLYJHU-OLZOCXBDSA-N 2 2 269.389 0.260 50 0 CCAALP C[C@@H]1C[C@@H]([N@@H+](C)CC(=O)N2CCOCC2)CC[NH+]1C ZINC000076040387 349064366 /nfs/dbraw/zinc/06/43/66/349064366.db2.gz UYUKSNYHGLYJHU-OLZOCXBDSA-N 2 2 269.389 0.260 50 0 CCAALP COCC[N@H+](C)C[C@@H]1CN(Cc2[nH]cc(C)[nH+]2)C[C@@H]1CO ZINC000091663184 180220425 /nfs/dbraw/zinc/22/04/25/180220425.db2.gz GVARKYDRNXMWFR-ZIAGYGMSSA-N 2 2 296.415 0.337 50 0 CCAALP COCC[N@@H+](C)C[C@@H]1CN(Cc2[nH]cc(C)[nH+]2)C[C@@H]1CO ZINC000091663184 180220427 /nfs/dbraw/zinc/22/04/27/180220427.db2.gz GVARKYDRNXMWFR-ZIAGYGMSSA-N 2 2 296.415 0.337 50 0 CCAALP Cc1nnc([C@@H](C)Nc2cc(C3CC([NH3+])C3)[nH+]c(N)n2)[nH]1 ZINC000218813327 351961684 /nfs/dbraw/zinc/96/16/84/351961684.db2.gz ZHGIGOMBJIRJDF-KXNKJCORSA-N 2 2 288.359 0.863 50 0 CCAALP CN(CC1(CO)CCC1)c1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000223552446 351987119 /nfs/dbraw/zinc/98/71/19/351987119.db2.gz HORQFIWRSKUKES-UHFFFAOYSA-N 2 2 291.399 0.862 50 0 CCAALP CCCn1cc[nH+]c1CNC(=O)CN1CC[C@@H]([NH+](C)C)C1 ZINC000244715850 352312243 /nfs/dbraw/zinc/31/22/43/352312243.db2.gz LDPOVCSFMNBLGR-CYBMUJFWSA-N 2 2 293.415 0.545 50 0 CCAALP Cc1cc2n(n1)C[C@@H](C[NH2+]C[C@H]1CCC[N@H+]1C)CN2 ZINC000058299814 388934886 /nfs/dbraw/zinc/93/48/86/388934886.db2.gz YAWPFICLGQDROU-QWHCGFSZSA-N 2 2 263.389 0.917 50 0 CCAALP Cc1cc2n(n1)C[C@@H](C[NH2+]C[C@H]1CCC[N@@H+]1C)CN2 ZINC000058299814 388934889 /nfs/dbraw/zinc/93/48/89/388934889.db2.gz YAWPFICLGQDROU-QWHCGFSZSA-N 2 2 263.389 0.917 50 0 CCAALP Cc1cc2n(n1)C[C@H](C[NH2+]C[C@H]1CCC[N@H+]1C)CN2 ZINC000058299811 388935139 /nfs/dbraw/zinc/93/51/39/388935139.db2.gz YAWPFICLGQDROU-CHWSQXEVSA-N 2 2 263.389 0.917 50 0 CCAALP Cc1cc2n(n1)C[C@H](C[NH2+]C[C@H]1CCC[N@@H+]1C)CN2 ZINC000058299811 388935144 /nfs/dbraw/zinc/93/51/44/388935144.db2.gz YAWPFICLGQDROU-CHWSQXEVSA-N 2 2 263.389 0.917 50 0 CCAALP CCc1[nH+]ccn1CCNC(=O)[C@H]1[NH2+]CCc2nc[nH]c21 ZINC000072477104 388965620 /nfs/dbraw/zinc/96/56/20/388965620.db2.gz HYLLCNZUZAYSAE-ZDUSSCGKSA-N 2 2 288.355 0.172 50 0 CCAALP C[C@@H]1C[N@@H+](CC(=O)N2CC[C@]3(C2)CCC[NH2+]C3)C[C@H](C)O1 ZINC000067740898 388947386 /nfs/dbraw/zinc/94/73/86/388947386.db2.gz NGRFOGBPJVFMFT-IJEWVQPXSA-N 2 2 295.427 0.698 50 0 CCAALP C[C@@H]1C[N@H+](CC(=O)N2CC[C@]3(C2)CCC[NH2+]C3)C[C@H](C)O1 ZINC000067740898 388947387 /nfs/dbraw/zinc/94/73/87/388947387.db2.gz NGRFOGBPJVFMFT-IJEWVQPXSA-N 2 2 295.427 0.698 50 0 CCAALP C[NH+](C)CCN(C[C@@H]1CCCO1)C(=O)NCc1[nH]cc[nH+]1 ZINC000426535870 389671847 /nfs/dbraw/zinc/67/18/47/389671847.db2.gz MCTDJKDYHDNKEI-LBPRGKRZSA-N 2 2 295.387 0.662 50 0 CCAALP [NH3+]C[C@@H]1CCCN1C(=O)Cc1cn2ccccc2[nH+]1 ZINC000237953185 131068255 /nfs/dbraw/zinc/06/82/55/131068255.db2.gz LIKSDJXVVRCAGF-LBPRGKRZSA-N 2 2 258.325 0.827 50 0 CCAALP Cc1cc(N2CCOCC2)nc(N2CC[NH2+]CC2)[nH+]1 ZINC000084629360 135033814 /nfs/dbraw/zinc/03/38/14/135033814.db2.gz GMNVAVYYZCEPES-UHFFFAOYSA-N 2 2 263.345 0.031 50 0 CCAALP CC1(C)C[N@H+](CCNC(=O)C2CC(C3C[NH2+]C3)C2)CCO1 ZINC000685940377 545870281 /nfs/dbraw/zinc/87/02/81/545870281.db2.gz IAALCNOUFUWVPO-UHFFFAOYSA-N 2 2 295.427 0.459 50 0 CCAALP CC1(C)C[N@@H+](CCNC(=O)C2CC(C3C[NH2+]C3)C2)CCO1 ZINC000685940377 545870288 /nfs/dbraw/zinc/87/02/88/545870288.db2.gz IAALCNOUFUWVPO-UHFFFAOYSA-N 2 2 295.427 0.459 50 0 CCAALP Nc1nc(NCc2ccon2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000222354345 544820528 /nfs/dbraw/zinc/82/05/28/544820528.db2.gz RCZQDRMTSCDQGI-UHFFFAOYSA-N 2 2 260.301 0.864 50 0 CCAALP COc1cc[nH+]c(CN2C[C@@H]3[NH2+]CCO[C@H]3C2)c1OC ZINC000534656849 328340720 /nfs/dbraw/zinc/34/07/20/328340720.db2.gz HOTQQUGSKFSHNG-GWCFXTLKSA-N 2 2 279.340 0.271 50 0 CCAALP CC(C)n1cc[nH+]c1CN[C@@H](C)C[N@@H+](C)CCO ZINC000534671689 328347863 /nfs/dbraw/zinc/34/78/63/328347863.db2.gz YRAUUHOAQNQHPN-LBPRGKRZSA-N 2 2 254.378 0.866 50 0 CCAALP O=C(NCc1ccccc1-n1cc[nH+]c1)[C@H]1CC[NH2+]1 ZINC000423758694 534680847 /nfs/dbraw/zinc/68/08/47/534680847.db2.gz KRIMDJAQVJMADX-GFCCVEGCSA-N 2 2 256.309 0.850 50 0 CCAALP C[NH2+]C[C@H](O)C[N@H+](C)C[C@H](O)COc1ccc(C)cc1C ZINC000101508656 624871327 /nfs/dbraw/zinc/87/13/27/624871327.db2.gz FSDQDNNSFMEJJO-GJZGRUSLSA-N 2 2 296.411 0.555 50 0 CCAALP C[NH2+]C[C@H](O)C[N@@H+](C)C[C@H](O)COc1ccc(C)cc1C ZINC000101508656 624871330 /nfs/dbraw/zinc/87/13/30/624871330.db2.gz FSDQDNNSFMEJJO-GJZGRUSLSA-N 2 2 296.411 0.555 50 0 CCAALP O=C(NCc1ccc(-n2cc[nH+]c2)cc1)[C@H]1C[NH2+]CCO1 ZINC000188131060 649342176 /nfs/dbraw/zinc/34/21/76/649342176.db2.gz NETILAGTTDVCMU-CQSZACIVSA-N 2 2 286.335 0.477 50 0 CCAALP C[C@@H]1CN(C(=O)C[N@H+](C)CCCn2cc[nH+]c2)C[C@H](C)O1 ZINC000095977332 185052007 /nfs/dbraw/zinc/05/20/07/185052007.db2.gz HJQUWLSHHRYQOP-OKILXGFUSA-N 2 2 294.399 0.841 50 0 CCAALP C[C@@H]1CN(C(=O)C[N@@H+](C)CCCn2cc[nH+]c2)C[C@H](C)O1 ZINC000095977332 185052008 /nfs/dbraw/zinc/05/20/08/185052008.db2.gz HJQUWLSHHRYQOP-OKILXGFUSA-N 2 2 294.399 0.841 50 0 CCAALP CCc1c[nH+]c(N)nc1N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000095390691 349607077 /nfs/dbraw/zinc/60/70/77/349607077.db2.gz YDQFAFNNMKXZJS-ZDUSSCGKSA-N 2 2 291.399 0.922 50 0 CCAALP C[C@@H]([NH2+]C[C@@H](O)CO)c1ccc(-n2cc[nH+]c2)cc1 ZINC000003422587 347982691 /nfs/dbraw/zinc/98/26/91/347982691.db2.gz IHVXEPXXCRHSJX-BXUZGUMPSA-N 2 2 261.325 0.876 50 0 CCAALP Cn1ncc2c1nc[nH+]c2N1CCC([NH+](C)C)CC1 ZINC000048462350 348410666 /nfs/dbraw/zinc/41/06/66/348410666.db2.gz JVBHUMYRWCAPAK-UHFFFAOYSA-N 2 2 260.345 0.894 50 0 CCAALP C[C@H]1C[C@@H]([NH+](C)CC(=O)N2CCOCC2)CC[N@@H+]1C ZINC000076040389 349064100 /nfs/dbraw/zinc/06/41/00/349064100.db2.gz UYUKSNYHGLYJHU-STQMWFEESA-N 2 2 269.389 0.260 50 0 CCAALP C[C@H]1C[C@@H]([NH+](C)CC(=O)N2CCOCC2)CC[N@H+]1C ZINC000076040389 349064107 /nfs/dbraw/zinc/06/41/07/349064107.db2.gz UYUKSNYHGLYJHU-STQMWFEESA-N 2 2 269.389 0.260 50 0 CCAALP C[C@H]1C[C@@H]([N@H+](C)CC(=O)N2CCOCC2)CC[NH+]1C ZINC000076040389 349064108 /nfs/dbraw/zinc/06/41/08/349064108.db2.gz UYUKSNYHGLYJHU-STQMWFEESA-N 2 2 269.389 0.260 50 0 CCAALP C[C@H]1C[C@@H]([N@@H+](C)CC(=O)N2CCOCC2)CC[NH+]1C ZINC000076040389 349064114 /nfs/dbraw/zinc/06/41/14/349064114.db2.gz UYUKSNYHGLYJHU-STQMWFEESA-N 2 2 269.389 0.260 50 0 CCAALP CC(C)(C)NC(=O)CC[N@@H+]1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000078876615 349157085 /nfs/dbraw/zinc/15/70/85/349157085.db2.gz JBBSKRLKXKTRKB-CQSZACIVSA-N 2 2 297.443 0.945 50 0 CCAALP CC(C)(C)NC(=O)CC[N@H+]1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000078876615 349157089 /nfs/dbraw/zinc/15/70/89/349157089.db2.gz JBBSKRLKXKTRKB-CQSZACIVSA-N 2 2 297.443 0.945 50 0 CCAALP Cc1[nH+]ccn1-c1ccc(NC(=O)[C@@H]2COCC[NH2+]2)cn1 ZINC000088358217 349361742 /nfs/dbraw/zinc/36/17/42/349361742.db2.gz FOIZWPSJXCHXKK-LBPRGKRZSA-N 2 2 287.323 0.503 50 0 CCAALP NC(=O)C[N@@H+]1CCC[C@H](c2[nH+]cc3n2CCCC3)C1 ZINC000225725300 352012030 /nfs/dbraw/zinc/01/20/30/352012030.db2.gz AVWPQNKYIFTDEV-NSHDSACASA-N 2 2 262.357 0.884 50 0 CCAALP NC(=O)C[N@H+]1CCC[C@H](c2[nH+]cc3n2CCCC3)C1 ZINC000225725300 352012032 /nfs/dbraw/zinc/01/20/32/352012032.db2.gz AVWPQNKYIFTDEV-NSHDSACASA-N 2 2 262.357 0.884 50 0 CCAALP CC[N@@H+]1CC[C@H]([NH2+]C[C@H]2CCCS2(=O)=O)[C@H](C)C1 ZINC000245339454 352317350 /nfs/dbraw/zinc/31/73/50/352317350.db2.gz SYFKPUVDHOPKDG-UPJWGTAASA-N 2 2 274.430 0.884 50 0 CCAALP CC[N@H+]1CC[C@H]([NH2+]C[C@H]2CCCS2(=O)=O)[C@H](C)C1 ZINC000245339454 352317353 /nfs/dbraw/zinc/31/73/53/352317353.db2.gz SYFKPUVDHOPKDG-UPJWGTAASA-N 2 2 274.430 0.884 50 0 CCAALP Cc1[nH]c2ccc(CNC(=O)[C@@H]([NH3+])CCCC[NH3+])cc2[nH+]1 ZINC000299767873 354049571 /nfs/dbraw/zinc/04/95/71/354049571.db2.gz WXPXCMYFTWLISZ-LBPRGKRZSA-N 3 2 289.383 0.944 50 0 CCAALP Cc1[nH]c2cc(CNC(=O)[C@@H]([NH3+])CCCC[NH3+])ccc2[nH+]1 ZINC000299767873 354049575 /nfs/dbraw/zinc/04/95/75/354049575.db2.gz WXPXCMYFTWLISZ-LBPRGKRZSA-N 3 2 289.383 0.944 50 0 CCAALP O=C([C@H]1CCCO1)N1CCC([NH2+]CCc2[nH]cc[nH+]2)CC1 ZINC000584893254 359232730 /nfs/dbraw/zinc/23/27/30/359232730.db2.gz LBPXADRUTKXAAO-CYBMUJFWSA-N 2 2 292.383 0.712 50 0 CCAALP CC[N@H+](C)[C@H](C)CCNc1nc(N)[nH+]c2c1CC[NH2+]CC2 ZINC000072418366 388962534 /nfs/dbraw/zinc/96/25/34/388962534.db2.gz FEGCVDBJCZCMSV-LLVKDONJSA-N 3 2 292.431 0.889 50 0 CCAALP CC[N@@H+](C)[C@H](C)CCNc1nc(N)[nH+]c2c1CC[NH2+]CC2 ZINC000072418366 388962535 /nfs/dbraw/zinc/96/25/35/388962535.db2.gz FEGCVDBJCZCMSV-LLVKDONJSA-N 3 2 292.431 0.889 50 0 CCAALP C[N@@H+]1CCN(C(=O)CCc2cccc(F)c2)[C@@H](C[NH3+])C1 ZINC000170048581 411731882 /nfs/dbraw/zinc/73/18/82/411731882.db2.gz HDUKSJKHMRNPTO-AWEZNQCLSA-N 2 2 279.359 0.860 50 0 CCAALP C[N@H+]1CCN(C(=O)CCc2cccc(F)c2)[C@@H](C[NH3+])C1 ZINC000170048581 411731886 /nfs/dbraw/zinc/73/18/86/411731886.db2.gz HDUKSJKHMRNPTO-AWEZNQCLSA-N 2 2 279.359 0.860 50 0 CCAALP C[C@@H](O)C[N@@H+]1CCN(Cc2[nH+]ccn2C)C[C@@H]1C ZINC000071864549 176281038 /nfs/dbraw/zinc/28/10/38/176281038.db2.gz VVBZQYIWPDMDHL-NWDGAFQWSA-N 2 2 252.362 0.307 50 0 CCAALP C[C@@H](O)C[N@H+]1CCN(Cc2[nH+]ccn2C)C[C@@H]1C ZINC000071864549 176281039 /nfs/dbraw/zinc/28/10/39/176281039.db2.gz VVBZQYIWPDMDHL-NWDGAFQWSA-N 2 2 252.362 0.307 50 0 CCAALP COc1ccc(C[NH2+]C[C@]2(O)CC[NH2+]C2)c(OC)c1 ZINC000077393390 177262912 /nfs/dbraw/zinc/26/29/12/177262912.db2.gz ZOOGQCUEICILRW-AWEZNQCLSA-N 2 2 266.341 0.518 50 0 CCAALP Cc1cccnc1C[NH+]1CCN(C[C@@]2(O)CC[NH2+]C2)CC1 ZINC000077565656 177281268 /nfs/dbraw/zinc/28/12/68/177281268.db2.gz YFAYRWNNIWRIHF-MRXNPFEDSA-N 2 2 290.411 0.232 50 0 CCAALP CC(C)n1c[nH+]cc1CN1CCN2CC[N@H+](C)C[C@H]2C1 ZINC000225326025 276087328 /nfs/dbraw/zinc/08/73/28/276087328.db2.gz HPOTUKFZUDADFC-HNNXBMFYSA-N 2 2 277.416 0.896 50 0 CCAALP CC(C)n1c[nH+]cc1CN1CCN2CC[N@@H+](C)C[C@H]2C1 ZINC000225326025 276087330 /nfs/dbraw/zinc/08/73/30/276087330.db2.gz HPOTUKFZUDADFC-HNNXBMFYSA-N 2 2 277.416 0.896 50 0 CCAALP CNc1nc([C@H]2CCC[NH2+]C2)nc2c1C[N@H+](C)CC2 ZINC000035605797 277305447 /nfs/dbraw/zinc/30/54/47/277305447.db2.gz FKANRKASGAGNSW-JTQLQIEISA-N 2 2 261.373 0.973 50 0 CCAALP CNc1nc([C@H]2CCC[NH2+]C2)nc2c1C[N@@H+](C)CC2 ZINC000035605797 277305448 /nfs/dbraw/zinc/30/54/48/277305448.db2.gz FKANRKASGAGNSW-JTQLQIEISA-N 2 2 261.373 0.973 50 0 CCAALP C[C@H](C[S@@](C)=O)[NH2+]Cc1c[nH+]c(N(C)C)n1C ZINC000168787463 279374075 /nfs/dbraw/zinc/37/40/75/279374075.db2.gz JOGFADDMOWEJRF-XLFHBGCDSA-N 2 2 258.391 0.343 50 0 CCAALP C[C@@H](O)C[NH2+]CC[NH2+]Cc1ccc2c(c1)OCO2 ZINC000019871954 326857590 /nfs/dbraw/zinc/85/75/90/326857590.db2.gz FZENBSMNBQICHV-SNVBAGLBSA-N 2 2 252.314 0.475 50 0 CCAALP [NH3+]C1CC[NH+](Cc2cc(=O)n3ccsc3n2)CC1 ZINC000036754705 534567879 /nfs/dbraw/zinc/56/78/79/534567879.db2.gz FCJWVFNQGOAQPP-UHFFFAOYSA-N 2 2 264.354 0.679 50 0 CCAALP C[NH+](C)C1(CNC(=O)c2csc(N)n2)CC[NH+](C)CC1 ZINC000584886965 545102437 /nfs/dbraw/zinc/10/24/37/545102437.db2.gz QGDVGBKGSWSSMJ-UHFFFAOYSA-N 2 2 297.428 0.481 50 0 CCAALP Cc1[nH+]cn(CCNC(=O)[C@@H](C)N2CC[NH+](C)CC2)c1C ZINC000670471904 545237287 /nfs/dbraw/zinc/23/72/87/545237287.db2.gz YFQSKTMUCFNLEJ-CQSZACIVSA-N 2 2 293.415 0.252 50 0 CCAALP C[NH+]1CCN(c2cc(N3CCC[C@@H]3CO)[nH+]cn2)CC1 ZINC000083881694 536420101 /nfs/dbraw/zinc/42/01/01/536420101.db2.gz JGFBOJCROAZRBX-GFCCVEGCSA-N 2 2 277.372 0.190 50 0 CCAALP C[C@@H](C(=O)NCCc1[nH+]ccn1C)[NH+]1CCCC1 ZINC000244794980 630844308 /nfs/dbraw/zinc/84/43/08/630844308.db2.gz QXMVUNMFMHTAJQ-NSHDSACASA-N 2 2 250.346 0.563 50 0 CCAALP C[C@@H](C(=O)NCCc1[nH]cc[nH+]1)[NH+]1CCCCC1 ZINC000426423298 812797483 /nfs/dbraw/zinc/79/74/83/812797483.db2.gz FBOKLBKOJBZREN-NSHDSACASA-N 2 2 250.346 0.943 50 0 CCAALP C[NH+](C)CCC1CCN(c2cc3nncn3c(N)[nH+]2)CC1 ZINC000823693086 821531627 /nfs/dbraw/zinc/53/16/27/821531627.db2.gz VTDZXMXLMFVFNX-UHFFFAOYSA-N 2 2 289.387 0.875 50 0 CCAALP O=C([C@H]1C[C@@H](O)C[NH2+]1)N1CC[NH+](Cc2cccs2)CC1 ZINC000037800867 348205642 /nfs/dbraw/zinc/20/56/42/348205642.db2.gz HBWPNZVPYXZKCH-DGCLKSJQSA-N 2 2 295.408 0.115 50 0 CCAALP C[N@@H+]1CCCNC(=O)C12CCN(Cc1c[nH+]c[nH]1)CC2 ZINC000067855306 348787304 /nfs/dbraw/zinc/78/73/04/348787304.db2.gz YWHGLHBRVDKNJQ-UHFFFAOYSA-N 2 2 277.372 0.196 50 0 CCAALP C[N@H+]1CCCNC(=O)C12CCN(Cc1c[nH+]c[nH]1)CC2 ZINC000067855306 348787306 /nfs/dbraw/zinc/78/73/06/348787306.db2.gz YWHGLHBRVDKNJQ-UHFFFAOYSA-N 2 2 277.372 0.196 50 0 CCAALP C[C@H]1C[N@H+](C)CCN1C(=O)c1ccc(-n2cc[nH+]c2)nn1 ZINC000089938588 349414661 /nfs/dbraw/zinc/41/46/61/349414661.db2.gz ODHZSSGXQAVRGD-NSHDSACASA-N 2 2 286.339 0.438 50 0 CCAALP C[C@H]1C[N@@H+](C)CCN1C(=O)c1ccc(-n2cc[nH+]c2)nn1 ZINC000089938588 349414665 /nfs/dbraw/zinc/41/46/65/349414665.db2.gz ODHZSSGXQAVRGD-NSHDSACASA-N 2 2 286.339 0.438 50 0 CCAALP C[C@H](Cn1cccn1)[NH2+]C[C@H](O)C[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000106666490 186131020 /nfs/dbraw/zinc/13/10/20/186131020.db2.gz OMFURVZQMZMTDF-TUVASFSCSA-N 2 2 296.415 0.331 50 0 CCAALP Nc1nc(NCC2(CO)CC2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000220714117 351974678 /nfs/dbraw/zinc/97/46/78/351974678.db2.gz FAWZXIWXUMULHE-UHFFFAOYSA-N 2 2 263.345 0.448 50 0 CCAALP CCc1[nH+]ccn1CC[N@@H+]1CCO[C@H](CC[NH3+])C1 ZINC000243893552 352308411 /nfs/dbraw/zinc/30/84/11/352308411.db2.gz ASAPWMIHMJNPBY-GFCCVEGCSA-N 3 2 252.362 0.495 50 0 CCAALP CCc1[nH+]ccn1CC[N@H+]1CCO[C@H](CC[NH3+])C1 ZINC000243893552 352308416 /nfs/dbraw/zinc/30/84/16/352308416.db2.gz ASAPWMIHMJNPBY-GFCCVEGCSA-N 3 2 252.362 0.495 50 0 CCAALP Cn1c(C[NH+](C)C)nnc1[C@H]1C[C@@H]([NH2+]C2CCOCC2)C1 ZINC000244795978 352312878 /nfs/dbraw/zinc/31/28/78/352312878.db2.gz RQRWFKJMJRNTPL-BJHJDKERSA-N 2 2 293.415 0.891 50 0 CCAALP C[C@H](O)C[NH+]1CCC(C[NH2+][C@H]2C[C@@H](C)OC2=O)CC1 ZINC000229446778 299468168 /nfs/dbraw/zinc/46/81/68/299468168.db2.gz HWLQYKXTLMQJCE-LOWVWBTDSA-N 2 2 270.373 0.373 50 0 CCAALP C[N@@H+]1CCN(C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)[C@@H](c2ccccc2)C1 ZINC000299785799 389042734 /nfs/dbraw/zinc/04/27/34/389042734.db2.gz NXIYYHUGJHDJRO-QLFBSQMISA-N 2 2 289.379 0.225 50 0 CCAALP C[N@H+]1CCN(C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)[C@@H](c2ccccc2)C1 ZINC000299785799 389042740 /nfs/dbraw/zinc/04/27/40/389042740.db2.gz NXIYYHUGJHDJRO-QLFBSQMISA-N 2 2 289.379 0.225 50 0 CCAALP CCCCc1[nH]c(CN2C[C@@H]3[NH2+]CCO[C@H]3C2)c[nH+]1 ZINC000426653006 389675839 /nfs/dbraw/zinc/67/58/39/389675839.db2.gz SJLDKWVDQGYANY-STQMWFEESA-N 2 2 264.373 0.925 50 0 CCAALP CCCCc1[nH]cc(CN2C[C@@H]3[NH2+]CCO[C@H]3C2)[nH+]1 ZINC000426653006 389675845 /nfs/dbraw/zinc/67/58/45/389675845.db2.gz SJLDKWVDQGYANY-STQMWFEESA-N 2 2 264.373 0.925 50 0 CCAALP CCCn1cc[nH+]c1CNC(=O)[C@H]([NH3+])c1c(C)n[nH]c1C ZINC000222975179 411738861 /nfs/dbraw/zinc/73/88/61/411738861.db2.gz JKILGTCNWYFLFH-CYBMUJFWSA-N 2 2 290.371 0.949 50 0 CCAALP C[N@@H+]1CC[C@@H]2OCCN(C(=O)CCn3cc[nH+]c3)[C@H]2C1 ZINC000285995858 277150606 /nfs/dbraw/zinc/15/06/06/277150606.db2.gz YPTMDUHOSJIDKJ-STQMWFEESA-N 2 2 278.356 0.205 50 0 CCAALP C[N@H+]1CC[C@@H]2OCCN(C(=O)CCn3cc[nH+]c3)[C@H]2C1 ZINC000285995858 277150607 /nfs/dbraw/zinc/15/06/07/277150607.db2.gz YPTMDUHOSJIDKJ-STQMWFEESA-N 2 2 278.356 0.205 50 0 CCAALP C[C@@H]1C[N@@H+](CC(=O)N2CC[C@@]3(C2)CCC[NH2+]C3)C[C@H](C)O1 ZINC000067740897 288139095 /nfs/dbraw/zinc/13/90/95/288139095.db2.gz NGRFOGBPJVFMFT-LZWOXQAQSA-N 2 2 295.427 0.698 50 0 CCAALP C[C@@H]1C[N@H+](CC(=O)N2CC[C@@]3(C2)CCC[NH2+]C3)C[C@H](C)O1 ZINC000067740897 288139097 /nfs/dbraw/zinc/13/90/97/288139097.db2.gz NGRFOGBPJVFMFT-LZWOXQAQSA-N 2 2 295.427 0.698 50 0 CCAALP C[NH+](C)C[C@](C)(O)C[NH2+][C@@H]1CC[N@@H+]2CCC[C@H]2C1 ZINC000253393930 289222914 /nfs/dbraw/zinc/22/29/14/289222914.db2.gz NYPLLELCFRUTBY-HZSPNIEDSA-N 3 2 255.406 0.515 50 0 CCAALP C[NH+](C)C[C@](C)(O)C[NH2+][C@@H]1CC[N@H+]2CCC[C@H]2C1 ZINC000253393930 289222916 /nfs/dbraw/zinc/22/29/16/289222916.db2.gz NYPLLELCFRUTBY-HZSPNIEDSA-N 3 2 255.406 0.515 50 0 CCAALP CC[C@H](NC(=O)C[N@H+](C)C1CC[NH2+]CC1)c1ccnn1C ZINC000534660508 328339393 /nfs/dbraw/zinc/33/93/93/328339393.db2.gz HGOQSYHBZWWYMV-ZDUSSCGKSA-N 2 2 293.415 0.671 50 0 CCAALP CC[C@H](NC(=O)C[N@@H+](C)C1CC[NH2+]CC1)c1ccnn1C ZINC000534660508 328339395 /nfs/dbraw/zinc/33/93/95/328339395.db2.gz HGOQSYHBZWWYMV-ZDUSSCGKSA-N 2 2 293.415 0.671 50 0 CCAALP C[NH+]1CCN(C(=O)c2cc(C3CC[NH2+]CC3)ccn2)CC1 ZINC000534661738 328349473 /nfs/dbraw/zinc/34/94/73/328349473.db2.gz KKZARUGHQHSTOH-UHFFFAOYSA-N 2 2 288.395 0.936 50 0 CCAALP C[C@@H](CNS(=O)(=O)C1CC1)[N@H+]1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000426401944 812789167 /nfs/dbraw/zinc/78/91/67/812789167.db2.gz POCJFEHXFWZTDD-FRVYIDGWSA-N 2 2 299.440 0.139 50 0 CCAALP C[C@@H](CNS(=O)(=O)C1CC1)[N@@H+]1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000426401944 812789170 /nfs/dbraw/zinc/78/91/70/812789170.db2.gz POCJFEHXFWZTDD-FRVYIDGWSA-N 2 2 299.440 0.139 50 0 CCAALP Cc1cc(C)n(CC[NH2+][C@@H](C)C[NH+](C)C)c(=O)n1 ZINC000823683209 821532176 /nfs/dbraw/zinc/53/21/76/821532176.db2.gz OALASSDLUCGLRP-NSHDSACASA-N 2 2 252.362 0.400 50 0 CCAALP C[C@@H](Cn1cc[nH+]c1)[NH2+]CCN1CCC(CO)CC1 ZINC000828719503 821812952 /nfs/dbraw/zinc/81/29/52/821812952.db2.gz DKKSUZFTMSDHMT-ZDUSSCGKSA-N 2 2 266.389 0.566 50 0 CCAALP COCCn1c[nH+]cc1CN1CC[C@@](O)(C[NH+](C)C)C1 ZINC000072151898 854028385 /nfs/dbraw/zinc/02/83/85/854028385.db2.gz PIDSZQKBZBQNAM-CQSZACIVSA-N 2 2 282.388 0.028 50 0 CCAALP Cc1cccc(N(C)C[C@@H](O)CN2CC[NH+](C)CC2)[nH+]1 ZINC000097104684 349627665 /nfs/dbraw/zinc/62/76/65/349627665.db2.gz BXKSMDAEODNWHY-CQSZACIVSA-N 2 2 278.400 0.435 50 0 CCAALP Cc1cccc(N(C)C[C@@H](O)C[NH+]2CCN(C)CC2)[nH+]1 ZINC000097104684 349627670 /nfs/dbraw/zinc/62/76/70/349627670.db2.gz BXKSMDAEODNWHY-CQSZACIVSA-N 2 2 278.400 0.435 50 0 CCAALP C[NH+]1CCC(O)(C(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)CC1 ZINC000097602471 185637681 /nfs/dbraw/zinc/63/76/81/185637681.db2.gz FVWCPUDAKDAWPS-GFCCVEGCSA-N 2 2 292.383 0.572 50 0 CCAALP Cn1cc[nH+]c1N1CC[NH+](CC(=O)NC2CCCC2)CC1 ZINC000013694355 348029139 /nfs/dbraw/zinc/02/91/39/348029139.db2.gz WLRCAYAFVPZYHY-UHFFFAOYSA-N 2 2 291.399 0.601 50 0 CCAALP O=C([C@H]1C[NH2+]CCO1)N1CC[NH+](Cc2cccs2)CC1 ZINC000043709828 348313665 /nfs/dbraw/zinc/31/36/65/348313665.db2.gz KHEKSQFQJIMURK-CYBMUJFWSA-N 2 2 295.408 0.381 50 0 CCAALP C[NH+]1CCC(NC(=O)NCCNc2cccc[nH+]2)CC1 ZINC000058297131 348624280 /nfs/dbraw/zinc/62/42/80/348624280.db2.gz PDUYPYMZBDJDQZ-UHFFFAOYSA-N 2 2 277.372 0.887 50 0 CCAALP COC(=O)[C@@H]1C[C@@H]([NH+](C)C)CN1Cc1c[nH+]c(C)[nH]1 ZINC000065370773 348711342 /nfs/dbraw/zinc/71/13/42/348711342.db2.gz XLQPXRGQGKYJLE-NEPJUHHUSA-N 2 2 266.345 0.396 50 0 CCAALP COC(=O)[C@@H]1C[C@@H]([NH+](C)C)CN1Cc1c[nH]c(C)[nH+]1 ZINC000065370773 348711344 /nfs/dbraw/zinc/71/13/44/348711344.db2.gz XLQPXRGQGKYJLE-NEPJUHHUSA-N 2 2 266.345 0.396 50 0 CCAALP C[N@H+](CC(N)=O)C1CC[NH+](CCc2ccccn2)CC1 ZINC000080968967 349235565 /nfs/dbraw/zinc/23/55/65/349235565.db2.gz CCZRZUVOYRDJPZ-UHFFFAOYSA-N 2 2 276.384 0.506 50 0 CCAALP C[N@@H+](CC(N)=O)C1CC[NH+](CCc2ccccn2)CC1 ZINC000080968967 349235569 /nfs/dbraw/zinc/23/55/69/349235569.db2.gz CCZRZUVOYRDJPZ-UHFFFAOYSA-N 2 2 276.384 0.506 50 0 CCAALP CCC[NH+]1CCN(C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000089959087 349415762 /nfs/dbraw/zinc/41/57/62/349415762.db2.gz JDLLPEYKTQOKMX-UHFFFAOYSA-N 2 2 284.404 0.056 50 0 CCAALP CCCc1c[nH+]c(C)nc1N1C[C@H]([NH3+])C[C@H]1C(=O)NCC ZINC000091452238 180158996 /nfs/dbraw/zinc/15/89/96/180158996.db2.gz NTZUYHLUMZWPIS-OLZOCXBDSA-N 2 2 291.399 0.780 50 0 CCAALP COC(=O)CCC[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1 ZINC000175010265 351114220 /nfs/dbraw/zinc/11/42/20/351114220.db2.gz OORZHQCEPKXDLE-CYBMUJFWSA-N 2 2 297.399 0.178 50 0 CCAALP COC(=O)CCC[NH+]1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1 ZINC000175010265 351114223 /nfs/dbraw/zinc/11/42/23/351114223.db2.gz OORZHQCEPKXDLE-CYBMUJFWSA-N 2 2 297.399 0.178 50 0 CCAALP COC(=O)[C@H]1[C@H](O)CCC[N@@H+]1CCCn1cc[nH+]c1 ZINC000189546275 351687818 /nfs/dbraw/zinc/68/78/18/351687818.db2.gz MBDRIBVXPLNLNK-VXGBXAGGSA-N 2 2 267.329 0.272 50 0 CCAALP COC(=O)[C@H]1[C@H](O)CCC[N@H+]1CCCn1cc[nH+]c1 ZINC000189546275 351687820 /nfs/dbraw/zinc/68/78/20/351687820.db2.gz MBDRIBVXPLNLNK-VXGBXAGGSA-N 2 2 267.329 0.272 50 0 CCAALP Nc1nc(NCC2(CO)CCC2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000223586460 351988186 /nfs/dbraw/zinc/98/81/86/351988186.db2.gz LESWREBDXMTVKT-UHFFFAOYSA-N 2 2 277.372 0.838 50 0 CCAALP C[N@@H+](Cc1ccccc1)C[C@H](O)C[NH+]1CCC[C@@H](O)C1 ZINC000229317194 352089846 /nfs/dbraw/zinc/08/98/46/352089846.db2.gz IRFGNEMDWWWVJJ-CVEARBPZSA-N 2 2 278.396 0.936 50 0 CCAALP C[N@H+](Cc1ccccc1)C[C@H](O)C[NH+]1CCC[C@@H](O)C1 ZINC000229317194 352089847 /nfs/dbraw/zinc/08/98/47/352089847.db2.gz IRFGNEMDWWWVJJ-CVEARBPZSA-N 2 2 278.396 0.936 50 0 CCAALP C[NH+](Cc1ccccc1)C[C@H](O)C[N@@H+]1CCC[C@@H](O)C1 ZINC000229317194 352089848 /nfs/dbraw/zinc/08/98/48/352089848.db2.gz IRFGNEMDWWWVJJ-CVEARBPZSA-N 2 2 278.396 0.936 50 0 CCAALP C[NH+](Cc1ccccc1)C[C@H](O)C[N@H+]1CCC[C@@H](O)C1 ZINC000229317194 352089849 /nfs/dbraw/zinc/08/98/49/352089849.db2.gz IRFGNEMDWWWVJJ-CVEARBPZSA-N 2 2 278.396 0.936 50 0 CCAALP CCN(C)c1cc(N2CCN3CC[N@H+](C)C[C@H]3C2)nc[nH+]1 ZINC000248243027 352433985 /nfs/dbraw/zinc/43/39/85/352433985.db2.gz IBYHALWLYAZVAH-ZDUSSCGKSA-N 2 2 290.415 0.369 50 0 CCAALP CCN(C)c1cc(N2CCN3CC[N@@H+](C)C[C@H]3C2)nc[nH+]1 ZINC000248243027 352433987 /nfs/dbraw/zinc/43/39/87/352433987.db2.gz IBYHALWLYAZVAH-ZDUSSCGKSA-N 2 2 290.415 0.369 50 0 CCAALP C[NH+](C)C1(CNC(=O)Cn2cccc2)CC[NH+](C)CC1 ZINC000584894626 359236222 /nfs/dbraw/zinc/23/62/22/359236222.db2.gz DPBRHBPZAPOUBJ-UHFFFAOYSA-N 2 2 278.400 0.630 50 0 CCAALP CC[N@@H+]1CCC[C@](O)(C[NH+]2C[C@@H](C)O[C@@H](C)C2)C1 ZINC000046087898 411639727 /nfs/dbraw/zinc/63/97/27/411639727.db2.gz MUSALSZMBZNHGT-HZSPNIEDSA-N 2 2 256.390 0.942 50 0 CCAALP CC[N@H+]1CCC[C@](O)(C[NH+]2C[C@@H](C)O[C@@H](C)C2)C1 ZINC000046087898 411639732 /nfs/dbraw/zinc/63/97/32/411639732.db2.gz MUSALSZMBZNHGT-HZSPNIEDSA-N 2 2 256.390 0.942 50 0 CCAALP CC[NH+]1CCC[C@](O)(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)C1 ZINC000046087898 411639741 /nfs/dbraw/zinc/63/97/41/411639741.db2.gz MUSALSZMBZNHGT-HZSPNIEDSA-N 2 2 256.390 0.942 50 0 CCAALP CC[NH+]1CCC[C@](O)(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)C1 ZINC000046087898 411639743 /nfs/dbraw/zinc/63/97/43/411639743.db2.gz MUSALSZMBZNHGT-HZSPNIEDSA-N 2 2 256.390 0.942 50 0 CCAALP CC[NH+]1CCN(c2nc[nH+]c(N(C)CCOC)c2N)CC1 ZINC000104914714 411698091 /nfs/dbraw/zinc/69/80/91/411698091.db2.gz DXGMYCDXBDNAOD-UHFFFAOYSA-N 2 2 294.403 0.283 50 0 CCAALP CCn1c[nH+]cc1CNc1cc([C@H]2CCOC2)[nH+]c(N)n1 ZINC000426503932 411819258 /nfs/dbraw/zinc/81/92/58/411819258.db2.gz DLGIGNRZFWCMQC-JTQLQIEISA-N 2 2 288.355 0.813 50 0 CCAALP C[C@@H](C(N)=O)[N@@H+]1CCCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000068453492 274205342 /nfs/dbraw/zinc/20/53/42/274205342.db2.gz GGXKDZCOGHVBIN-NSHDSACASA-N 2 2 287.367 0.949 50 0 CCAALP C[C@@H](C(N)=O)[N@H+]1CCCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000068453492 274205345 /nfs/dbraw/zinc/20/53/45/274205345.db2.gz GGXKDZCOGHVBIN-NSHDSACASA-N 2 2 287.367 0.949 50 0 CCAALP O=C(C[C@@H]1C[NH2+]CCO1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000534655181 328339279 /nfs/dbraw/zinc/33/92/79/328339279.db2.gz SKCAYKMRVCYIQJ-CQSZACIVSA-N 2 2 292.383 0.500 50 0 CCAALP CC[N@@H+]1CCCC[C@@H]1CNc1nc(C)[nH+]c(N)n1 ZINC000585092903 545102508 /nfs/dbraw/zinc/10/25/08/545102508.db2.gz TTWFSENPNOASGH-SNVBAGLBSA-N 2 2 250.350 0.301 50 0 CCAALP CC[N@H+]1CCCC[C@@H]1CNc1nc(C)[nH+]c(N)n1 ZINC000585092903 545102509 /nfs/dbraw/zinc/10/25/09/545102509.db2.gz TTWFSENPNOASGH-SNVBAGLBSA-N 2 2 250.350 0.301 50 0 CCAALP CC(C)[N@@H+]1CCO[C@H](CC(=O)NCCc2c[nH+]c[nH]2)C1 ZINC000097805631 529055923 /nfs/dbraw/zinc/05/59/23/529055923.db2.gz LXIDGRKUERVQQX-CYBMUJFWSA-N 2 2 280.372 0.568 50 0 CCAALP CC(C)[N@H+]1CCO[C@H](CC(=O)NCCc2c[nH+]c[nH]2)C1 ZINC000097805631 529055930 /nfs/dbraw/zinc/05/59/30/529055930.db2.gz LXIDGRKUERVQQX-CYBMUJFWSA-N 2 2 280.372 0.568 50 0 CCAALP CC(C)[N@@H+]1CCO[C@H](CC(=O)NCCc2c[nH]c[nH+]2)C1 ZINC000097805631 529055935 /nfs/dbraw/zinc/05/59/35/529055935.db2.gz LXIDGRKUERVQQX-CYBMUJFWSA-N 2 2 280.372 0.568 50 0 CCAALP CC(C)[N@H+]1CCO[C@H](CC(=O)NCCc2c[nH]c[nH+]2)C1 ZINC000097805631 529055939 /nfs/dbraw/zinc/05/59/39/529055939.db2.gz LXIDGRKUERVQQX-CYBMUJFWSA-N 2 2 280.372 0.568 50 0 CCAALP C[N@@H+]1CC[C@]2(C1)CCCN(c1cc(NCCO)[nH+]cn1)C2 ZINC000067649384 633081289 /nfs/dbraw/zinc/08/12/89/633081289.db2.gz GSVXMKBUKWABQS-HNNXBMFYSA-N 2 2 291.399 0.803 50 0 CCAALP C[N@H+]1CC[C@]2(C1)CCCN(c1cc(NCCO)[nH+]cn1)C2 ZINC000067649384 633081294 /nfs/dbraw/zinc/08/12/94/633081294.db2.gz GSVXMKBUKWABQS-HNNXBMFYSA-N 2 2 291.399 0.803 50 0 CCAALP CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H](c1cc(C)c(C)o1)[NH2+]C2(CO)CO ZINC000199368383 814434218 /nfs/dbraw/zinc/43/42/18/814434218.db2.gz SWJUCFFIPAUNCH-IPYPFGDCSA-N 2 2 294.395 0.832 50 0 CCAALP CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H](c1cc(C)c(C)o1)[NH2+]C2(CO)CO ZINC000199368383 814434225 /nfs/dbraw/zinc/43/42/25/814434225.db2.gz SWJUCFFIPAUNCH-IPYPFGDCSA-N 2 2 294.395 0.832 50 0 CCAALP CC(C)c1[nH+]c2c(n1C)CCN(C[C@@]1(O)CC[NH2+]C1)C2 ZINC000952876953 841581581 /nfs/dbraw/zinc/58/15/81/841581581.db2.gz IXZHUTXKUDMGFT-OAHLLOKOSA-N 2 2 278.400 0.626 50 0 CCAALP CCCOCC[NH+]1CCC(c2[nH+]ccn2CC(N)=O)CC1 ZINC000095516459 185001984 /nfs/dbraw/zinc/00/19/84/185001984.db2.gz NLMBRGZQMAZNLQ-UHFFFAOYSA-N 2 2 294.399 0.974 50 0 CCAALP Nc1nc(NCCCn2ccnn2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000222746030 230398463 /nfs/dbraw/zinc/39/84/63/230398463.db2.gz XKCYJSWTEDTUST-UHFFFAOYSA-N 2 2 288.359 0.357 50 0 CCAALP Cn1c2ccc(N)cc2[nH+]c1CN1CC[NH+](C)CC1 ZINC000034925695 348151977 /nfs/dbraw/zinc/15/19/77/348151977.db2.gz NAMZVIVIVSTGSU-UHFFFAOYSA-N 2 2 259.357 0.903 50 0 CCAALP [NH3+]CCNC(=O)[C@H]1CCCN(c2[nH]c3ccccc3[nH+]2)C1 ZINC000063180602 348681605 /nfs/dbraw/zinc/68/16/05/348681605.db2.gz KDGUECPYBKJPRV-NSHDSACASA-N 2 2 287.367 0.854 50 0 CCAALP C[N@@H+]1CCCC[C@H]1C(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000072277915 348918917 /nfs/dbraw/zinc/91/89/17/348918917.db2.gz VBCQVRBZLKUBHQ-NEPJUHHUSA-N 2 2 262.357 0.798 50 0 CCAALP C[N@H+]1CCCC[C@H]1C(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000072277915 348918918 /nfs/dbraw/zinc/91/89/18/348918918.db2.gz VBCQVRBZLKUBHQ-NEPJUHHUSA-N 2 2 262.357 0.798 50 0 CCAALP C[N@H+](CC(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1)C1CC1 ZINC000075603859 349040837 /nfs/dbraw/zinc/04/08/37/349040837.db2.gz XFMUYRCPGRUBHL-CQSZACIVSA-N 2 2 297.443 0.632 50 0 CCAALP C[N@@H+](CC(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1)C1CC1 ZINC000075603859 349040840 /nfs/dbraw/zinc/04/08/40/349040840.db2.gz XFMUYRCPGRUBHL-CQSZACIVSA-N 2 2 297.443 0.632 50 0 CCAALP CN(C)c1ncc(C[N@@H+]2C[C@H](CO)[C@H](C[NH+](C)C)C2)cn1 ZINC000092019866 180307650 /nfs/dbraw/zinc/30/76/50/180307650.db2.gz ZUVMHSHXWKUPIX-ZIAGYGMSSA-N 2 2 293.415 0.145 50 0 CCAALP CN(C)c1ncc(C[N@H+]2C[C@H](CO)[C@H](C[NH+](C)C)C2)cn1 ZINC000092019866 180307651 /nfs/dbraw/zinc/30/76/51/180307651.db2.gz ZUVMHSHXWKUPIX-ZIAGYGMSSA-N 2 2 293.415 0.145 50 0 CCAALP Cc1cc(CNC(=O)C[N@@H+](C)C2CC[NH+](C)CC2)no1 ZINC000218832945 351961934 /nfs/dbraw/zinc/96/19/34/351961934.db2.gz JUIHNLIBAQKMGM-UHFFFAOYSA-N 2 2 280.372 0.625 50 0 CCAALP Cc1cc(CNC(=O)C[N@H+](C)C2CC[NH+](C)CC2)no1 ZINC000218832945 351961938 /nfs/dbraw/zinc/96/19/38/351961938.db2.gz JUIHNLIBAQKMGM-UHFFFAOYSA-N 2 2 280.372 0.625 50 0 CCAALP C[NH+]1CCN(C(=O)C[NH+]2CC(c3ccccn3)C2)CC1 ZINC000244795325 352313239 /nfs/dbraw/zinc/31/32/39/352313239.db2.gz RECMGXAHYRMETC-UHFFFAOYSA-N 2 2 274.368 0.255 50 0 CCAALP Cc1c[nH]c(CN2CCOC[C@@H](C[NH+](C)C)C2)[nH+]1 ZINC000584891210 359230492 /nfs/dbraw/zinc/23/04/92/359230492.db2.gz GLXNAKCSEQRHMT-LBPRGKRZSA-N 2 2 252.362 0.728 50 0 CCAALP C[N@@H+]1CCN(C(=O)C2(Cn3cc[nH+]c3)CC2)C[C@H]1CCO ZINC000584890280 359230718 /nfs/dbraw/zinc/23/07/18/359230718.db2.gz UZRAKKATQLKWQK-CYBMUJFWSA-N 2 2 292.383 0.188 50 0 CCAALP C[N@H+]1CCN(C(=O)C2(Cn3cc[nH+]c3)CC2)C[C@H]1CCO ZINC000584890280 359230720 /nfs/dbraw/zinc/23/07/20/359230720.db2.gz UZRAKKATQLKWQK-CYBMUJFWSA-N 2 2 292.383 0.188 50 0 CCAALP CO[C@H]1C[N@H+](C)C[C@@H]1Nc1[nH+]c2ccccc2n1CCO ZINC000584893999 359233930 /nfs/dbraw/zinc/23/39/30/359233930.db2.gz JKVSOAFPBUJRBN-JSGCOSHPSA-N 2 2 290.367 0.770 50 0 CCAALP CO[C@H]1C[N@@H+](C)C[C@@H]1Nc1[nH+]c2ccccc2n1CCO ZINC000584893999 359233935 /nfs/dbraw/zinc/23/39/35/359233935.db2.gz JKVSOAFPBUJRBN-JSGCOSHPSA-N 2 2 290.367 0.770 50 0 CCAALP CCCCNC(=O)[C@H](C)[N@@H+]1CCC[C@@](O)(C[NH+](C)C)C1 ZINC000585141948 359252631 /nfs/dbraw/zinc/25/26/31/359252631.db2.gz JPANHIVDIYRGPO-DZGCQCFKSA-N 2 2 285.432 0.680 50 0 CCAALP CCCCNC(=O)[C@H](C)[N@H+]1CCC[C@@](O)(C[NH+](C)C)C1 ZINC000585141948 359252633 /nfs/dbraw/zinc/25/26/33/359252633.db2.gz JPANHIVDIYRGPO-DZGCQCFKSA-N 2 2 285.432 0.680 50 0 CCAALP [NH3+]CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000011957057 388777533 /nfs/dbraw/zinc/77/75/33/388777533.db2.gz ATWOUKNVSMENRG-UHFFFAOYSA-N 2 2 277.324 0.018 50 0 CCAALP CCc1[nH+]ccn1CCNC(=O)[C@@H]1[NH2+]CCc2nc[nH]c21 ZINC000072477105 388965563 /nfs/dbraw/zinc/96/55/63/388965563.db2.gz HYLLCNZUZAYSAE-CYBMUJFWSA-N 2 2 288.355 0.172 50 0 CCAALP Cc1cc(N(C)C)nc(N2CC[N@@H+](C[C@H](C)O)[C@@H](C)C2)[nH+]1 ZINC000106906078 389095073 /nfs/dbraw/zinc/09/50/73/389095073.db2.gz PPSOJJOAYZYLJI-STQMWFEESA-N 2 2 293.415 0.742 50 0 CCAALP Cc1cc(N(C)C)nc(N2CC[N@H+](C[C@H](C)O)[C@@H](C)C2)[nH+]1 ZINC000106906078 389095076 /nfs/dbraw/zinc/09/50/76/389095076.db2.gz PPSOJJOAYZYLJI-STQMWFEESA-N 2 2 293.415 0.742 50 0 CCAALP Cc1c[nH]c(CNC(=O)N2CC[C@@H](C[NH+](C)C)C2)[nH+]1 ZINC000426658525 389676299 /nfs/dbraw/zinc/67/62/99/389676299.db2.gz RZKRKIQZSORWIH-NSHDSACASA-N 2 2 265.361 0.811 50 0 CCAALP CCCNc1ncc(C[N@H+]2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)cn1 ZINC000426739788 411819228 /nfs/dbraw/zinc/81/92/28/411819228.db2.gz QIDHUBYCFWPKGZ-NMWPEEMBSA-N 2 2 287.411 1.481 50 0 CCAALP CCCNc1ncc(C[N@@H+]2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)cn1 ZINC000426739788 411819232 /nfs/dbraw/zinc/81/92/32/411819232.db2.gz QIDHUBYCFWPKGZ-NMWPEEMBSA-N 2 2 287.411 1.481 50 0 CCAALP C[C@@H](O)C[N@@H+]1CCN(Cc2[nH+]ccn2C)C[C@H]1C ZINC000071864547 176281306 /nfs/dbraw/zinc/28/13/06/176281306.db2.gz VVBZQYIWPDMDHL-VXGBXAGGSA-N 2 2 252.362 0.307 50 0 CCAALP C[C@@H](O)C[N@H+]1CCN(Cc2[nH+]ccn2C)C[C@H]1C ZINC000071864547 176281307 /nfs/dbraw/zinc/28/13/07/176281307.db2.gz VVBZQYIWPDMDHL-VXGBXAGGSA-N 2 2 252.362 0.307 50 0 CCAALP Cc1[nH+]c2cc(C[NH2+]C[C@]3(O)CC[NH2+]C3)ccc2n1C ZINC000077419113 177265069 /nfs/dbraw/zinc/26/50/69/177265069.db2.gz QTGCSBQCDPZNBK-HNNXBMFYSA-N 3 2 274.368 0.696 50 0 CCAALP C[N@H+](Cc1[nH]nc2c1CCC2)C[C@]1(O)CC[NH2+]C1 ZINC000077538404 177279201 /nfs/dbraw/zinc/27/92/01/177279201.db2.gz PCEDBDTUMGSZTD-ZDUSSCGKSA-N 2 2 250.346 0.055 50 0 CCAALP C[N@@H+](Cc1[nH]nc2c1CCC2)C[C@]1(O)CC[NH2+]C1 ZINC000077538404 177279203 /nfs/dbraw/zinc/27/92/03/177279203.db2.gz PCEDBDTUMGSZTD-ZDUSSCGKSA-N 2 2 250.346 0.055 50 0 CCAALP Cc1cc(N(C)C)nc(N2CC[NH+](C[C@H](C)O)CC2)[nH+]1 ZINC000069700647 280537525 /nfs/dbraw/zinc/53/75/25/280537525.db2.gz SAUDRBCNFFVLJT-LBPRGKRZSA-N 2 2 279.388 0.354 50 0 CCAALP Cc1[nH]c2c([nH+]1)CCN(C(=O)NC[C@H](C)[NH+](C)C)C2 ZINC000534587771 328316335 /nfs/dbraw/zinc/31/63/35/328316335.db2.gz AVXSUJMRLOBKBK-VIFPVBQESA-N 2 2 265.361 0.736 50 0 CCAALP Cc1[nH]c2c([nH+]1)CN(C(=O)NC[C@H](C)[NH+](C)C)CC2 ZINC000534587771 328316337 /nfs/dbraw/zinc/31/63/37/328316337.db2.gz AVXSUJMRLOBKBK-VIFPVBQESA-N 2 2 265.361 0.736 50 0 CCAALP CCn1ncnc1[C@@H](C)NC(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000534672330 328348042 /nfs/dbraw/zinc/34/80/42/328348042.db2.gz PFEVYIFJZHZUQH-LLVKDONJSA-N 2 2 294.403 0.159 50 0 CCAALP CCn1ncnc1[C@@H](C)NC(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000534672330 328348043 /nfs/dbraw/zinc/34/80/43/328348043.db2.gz PFEVYIFJZHZUQH-LLVKDONJSA-N 2 2 294.403 0.159 50 0 CCAALP CC(=O)N1CC([NH2+]C2CC[NH+]([C@H]3CCOC3)CC2)C1 ZINC000585091208 545102572 /nfs/dbraw/zinc/10/25/72/545102572.db2.gz KCSKQBXAJXHJRL-AWEZNQCLSA-N 2 2 267.373 0.060 50 0 CCAALP Cc1[nH+]cn(CC[NH2+][C@H](C)CN2CC[NH+](C)CC2)c1C ZINC000670444651 545235519 /nfs/dbraw/zinc/23/55/19/545235519.db2.gz ZHPXSPKSCASJSA-CYBMUJFWSA-N 3 2 279.432 0.725 50 0 CCAALP Cc1[nH+]c(CN2CCC([N@H+](C)CCO)CC2)n(C)c1C ZINC000670467099 545236906 /nfs/dbraw/zinc/23/69/06/545236906.db2.gz COEGPNVMBZCRAX-UHFFFAOYSA-N 2 2 280.416 0.925 50 0 CCAALP Cc1[nH+]c(CN2CCC([N@@H+](C)CCO)CC2)n(C)c1C ZINC000670467099 545236907 /nfs/dbraw/zinc/23/69/07/545236907.db2.gz COEGPNVMBZCRAX-UHFFFAOYSA-N 2 2 280.416 0.925 50 0 CCAALP C[C@H]([NH2+]Cc1cccc(C[NH+]2CCOCC2)c1)C(N)=O ZINC000032592898 816381729 /nfs/dbraw/zinc/38/17/29/816381729.db2.gz MZMDKTCHSAUETJ-LBPRGKRZSA-N 2 2 277.368 0.482 50 0 CCAALP CC[NH+]1CCC([NH2+][C@H]2COC[C@@H]2N2CCOCC2)CC1 ZINC000823107057 821507534 /nfs/dbraw/zinc/50/75/34/821507534.db2.gz IYILOAKDFFKEGE-GJZGRUSLSA-N 2 2 283.416 0.160 50 0 CCAALP C[C@@](O)(C[NH3+])C[N@@H+]1C[C@@H](C[NH3+])[C@H](c2ccccc2)C1 ZINC000952878043 841582730 /nfs/dbraw/zinc/58/27/30/841582730.db2.gz XXUZFUOJGYLBGP-QLFBSQMISA-N 3 2 263.385 0.370 50 0 CCAALP C[C@@](O)(C[NH3+])C[N@H+]1C[C@@H](C[NH3+])[C@H](c2ccccc2)C1 ZINC000952878043 841582737 /nfs/dbraw/zinc/58/27/37/841582737.db2.gz XXUZFUOJGYLBGP-QLFBSQMISA-N 3 2 263.385 0.370 50 0 CCAALP Nc1nc(NC[C@@H]2CCCO2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000222727748 230398233 /nfs/dbraw/zinc/39/82/33/230398233.db2.gz CCZSJNRMFLYKPK-RTBKNWGFSA-N 2 2 263.345 0.854 50 0 CCAALP C[C@@H](C(=O)N1CC[NH+](CC(C)(C)O)CC1)n1cc[nH+]c1 ZINC000069951393 295735035 /nfs/dbraw/zinc/73/50/35/295735035.db2.gz IKGZPCLZXFLFNL-LBPRGKRZSA-N 2 2 280.372 0.359 50 0 CCAALP OC[C@H](O)C[N@H+](CCCn1cc[nH+]c1)Cc1ccncc1 ZINC000063870930 348695024 /nfs/dbraw/zinc/69/50/24/348695024.db2.gz DWQVZDGMLQVRDO-OAHLLOKOSA-N 2 2 290.367 0.524 50 0 CCAALP OC[C@H](O)C[N@@H+](CCCn1cc[nH+]c1)Cc1ccncc1 ZINC000063870930 348695027 /nfs/dbraw/zinc/69/50/27/348695027.db2.gz DWQVZDGMLQVRDO-OAHLLOKOSA-N 2 2 290.367 0.524 50 0 CCAALP Cc1[nH+]c(N(C)C)nc(NCC[NH+]2CCOCC2)c1C ZINC000065370559 348711515 /nfs/dbraw/zinc/71/15/15/348711515.db2.gz UKOSNSHZQDPUNW-UHFFFAOYSA-N 2 2 279.388 0.904 50 0 CCAALP OCCNc1cc(N2CCC3(CC[NH2+]CC3)CC2)nc[nH+]1 ZINC000071745844 348910301 /nfs/dbraw/zinc/91/03/01/348910301.db2.gz KOJBICBXQSFZFE-UHFFFAOYSA-N 2 2 291.399 0.851 50 0 CCAALP OCCNc1cc(N2CCC3(CC[NH2+]CC3)CC2)[nH+]cn1 ZINC000071745844 348910306 /nfs/dbraw/zinc/91/03/06/348910306.db2.gz KOJBICBXQSFZFE-UHFFFAOYSA-N 2 2 291.399 0.851 50 0 CCAALP Cn1cc[nH+]c1[C@@H]1CCC[N@H+](Cc2cc(=O)[nH]c(=O)[nH]2)C1 ZINC000082137112 349290845 /nfs/dbraw/zinc/29/08/45/349290845.db2.gz BKZVPKYFFXZWGJ-SNVBAGLBSA-N 2 2 289.339 0.176 50 0 CCAALP Cn1cc[nH+]c1[C@@H]1CCC[N@@H+](Cc2cc(=O)[nH]c(=O)[nH]2)C1 ZINC000082137112 349290847 /nfs/dbraw/zinc/29/08/47/349290847.db2.gz BKZVPKYFFXZWGJ-SNVBAGLBSA-N 2 2 289.339 0.176 50 0 CCAALP CN(C)c1ccc(C[N@@H+]2CC[C@@H]([NH3+])[C@H](O)C2)cn1 ZINC000082167144 349292049 /nfs/dbraw/zinc/29/20/49/349292049.db2.gz AMYABPDBTNQNHW-VXGBXAGGSA-N 2 2 250.346 0.042 50 0 CCAALP CN(C)c1ccc(C[N@H+]2CC[C@@H]([NH3+])[C@H](O)C2)cn1 ZINC000082167144 349292052 /nfs/dbraw/zinc/29/20/52/349292052.db2.gz AMYABPDBTNQNHW-VXGBXAGGSA-N 2 2 250.346 0.042 50 0 CCAALP CNC(=O)CC[N@@H+]1C[C@H]([NH3+])[C@@H](c2ccc(OC)cc2)C1 ZINC000091435061 180154551 /nfs/dbraw/zinc/15/45/51/180154551.db2.gz RMXOMCKHBVZTGI-KGLIPLIRSA-N 2 2 277.368 0.558 50 0 CCAALP CNC(=O)CC[N@H+]1C[C@H]([NH3+])[C@@H](c2ccc(OC)cc2)C1 ZINC000091435061 180154552 /nfs/dbraw/zinc/15/45/52/180154552.db2.gz RMXOMCKHBVZTGI-KGLIPLIRSA-N 2 2 277.368 0.558 50 0 CCAALP COc1ccc(C[NH+]2CCN(C(=O)[C@H](C)[NH3+])CC2)cc1F ZINC000195135870 351898523 /nfs/dbraw/zinc/89/85/23/351898523.db2.gz ZZGFVDBMQHQNGS-NSHDSACASA-N 2 2 295.358 0.826 50 0 CCAALP CN(Cc1cnccn1)c1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000218991671 351963885 /nfs/dbraw/zinc/96/38/85/351963885.db2.gz RDHDTMGHQYKFFJ-UHFFFAOYSA-N 2 2 285.355 0.690 50 0 CCAALP Cc1nnc([C@@H](C)NC(=O)C[N@H+](C)C2CC[NH+](C)CC2)[nH]1 ZINC000221442725 351978693 /nfs/dbraw/zinc/97/86/93/351978693.db2.gz CQWGERDWYPVLAP-SNVBAGLBSA-N 2 2 294.403 0.316 50 0 CCAALP Cc1nnc([C@@H](C)NC(=O)C[N@@H+](C)C2CC[NH+](C)CC2)[nH]1 ZINC000221442725 351978697 /nfs/dbraw/zinc/97/86/97/351978697.db2.gz CQWGERDWYPVLAP-SNVBAGLBSA-N 2 2 294.403 0.316 50 0 CCAALP COCC[N@@H+]1CC[C@H](C(=O)NCc2[nH+]c(C)c(C)n2C)C1 ZINC000244899920 352315199 /nfs/dbraw/zinc/31/51/99/352315199.db2.gz ZSVBGKWOZWWGOB-ZDUSSCGKSA-N 2 2 294.399 0.621 50 0 CCAALP COCC[N@H+]1CC[C@H](C(=O)NCc2[nH+]c(C)c(C)n2C)C1 ZINC000244899920 352315202 /nfs/dbraw/zinc/31/52/02/352315202.db2.gz ZSVBGKWOZWWGOB-ZDUSSCGKSA-N 2 2 294.399 0.621 50 0 CCAALP C[N@@H+]1CC[C@H]2OCCN(C(=O)CCn3cc[nH+]c3)[C@H]2C1 ZINC000285995856 388823713 /nfs/dbraw/zinc/82/37/13/388823713.db2.gz YPTMDUHOSJIDKJ-QWHCGFSZSA-N 2 2 278.356 0.205 50 0 CCAALP C[N@H+]1CC[C@H]2OCCN(C(=O)CCn3cc[nH+]c3)[C@H]2C1 ZINC000285995856 388823719 /nfs/dbraw/zinc/82/37/19/388823719.db2.gz YPTMDUHOSJIDKJ-QWHCGFSZSA-N 2 2 278.356 0.205 50 0 CCAALP [NH3+]C1CC[NH+]([C@@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1 ZINC000090225609 389019528 /nfs/dbraw/zinc/01/95/28/389019528.db2.gz PGPPRPRVMCERNW-CQSZACIVSA-N 2 2 287.363 0.737 50 0 CCAALP COc1ccc(C[NH+]2CCN(C(=O)C[NH3+])CC2)cc1F ZINC000098138806 533560425 /nfs/dbraw/zinc/56/04/25/533560425.db2.gz RKQQONGRTUUNPN-UHFFFAOYSA-N 2 2 281.331 0.437 50 0 CCAALP O[C@@]1(C[NH+]2CCN(c3ccccc3)CC2)CC[NH2+]C1 ZINC000072344056 176372483 /nfs/dbraw/zinc/37/24/83/176372483.db2.gz GKDMOBMZXULALX-HNNXBMFYSA-N 2 2 261.369 0.533 50 0 CCAALP O[C@]1(CN2CC[NH+](Cc3ccccc3F)CC2)CC[NH2+]C1 ZINC000077287270 177249513 /nfs/dbraw/zinc/24/95/13/177249513.db2.gz CDDURMDJUROFTG-MRXNPFEDSA-N 2 2 293.386 0.668 50 0 CCAALP O[C@]1(C[NH+]2CCN(Cc3ccccc3F)CC2)CC[NH2+]C1 ZINC000077287270 177249514 /nfs/dbraw/zinc/24/95/14/177249514.db2.gz CDDURMDJUROFTG-MRXNPFEDSA-N 2 2 293.386 0.668 50 0 CCAALP [NH3+][C@@H]1CC[N@H+](Cc2ccc(C(F)(F)F)nc2)C[C@H]1O ZINC000082091228 544483498 /nfs/dbraw/zinc/48/34/98/544483498.db2.gz LADTYVQRVZJAQQ-NXEZZACHSA-N 2 2 275.274 0.994 50 0 CCAALP [NH3+][C@@H]1CC[N@@H+](Cc2ccc(C(F)(F)F)nc2)C[C@H]1O ZINC000082091228 544483502 /nfs/dbraw/zinc/48/35/02/544483502.db2.gz LADTYVQRVZJAQQ-NXEZZACHSA-N 2 2 275.274 0.994 50 0 CCAALP CC1(C)C[C@@H]([NH2+]C[C@H]2C[NH+]3CCN2CC3)C(C)(C)O1 ZINC000090647268 544523362 /nfs/dbraw/zinc/52/33/62/544523362.db2.gz PRVPBCKBCQEKNS-QWHCGFSZSA-N 2 2 267.417 0.922 50 0 CCAALP C[N@@H+]1CCCN(CC(=O)NCCCc2[nH]cc[nH+]2)CC1 ZINC000222930898 544824458 /nfs/dbraw/zinc/82/44/58/544824458.db2.gz UQQLAFSNLVNWND-UHFFFAOYSA-N 2 2 279.388 0.096 50 0 CCAALP C[N@H+]1CCCN(CC(=O)NCCCc2[nH]cc[nH+]2)CC1 ZINC000222930898 544824463 /nfs/dbraw/zinc/82/44/63/544824463.db2.gz UQQLAFSNLVNWND-UHFFFAOYSA-N 2 2 279.388 0.096 50 0 CCAALP Cc1[nH+]ccn1CCC[NH+]1CCN(c2nc[nH]n2)CC1 ZINC000244899288 544905017 /nfs/dbraw/zinc/90/50/17/544905017.db2.gz ZGWJVIWYEJBMLK-UHFFFAOYSA-N 2 2 275.360 0.522 50 0 CCAALP C[C@@H](Cn1cc[nH+]c1)[NH2+]CC1(CN2CCOCC2)CC1 ZINC000534590732 328318113 /nfs/dbraw/zinc/31/81/13/328318113.db2.gz HEHFKLWAHYTOEQ-AWEZNQCLSA-N 2 2 278.400 0.974 50 0 CCAALP CCn1ncnc1[C@H](C)NC(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000534672331 328347961 /nfs/dbraw/zinc/34/79/61/328347961.db2.gz PFEVYIFJZHZUQH-NSHDSACASA-N 2 2 294.403 0.159 50 0 CCAALP CCn1ncnc1[C@H](C)NC(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000534672331 328347963 /nfs/dbraw/zinc/34/79/63/328347963.db2.gz PFEVYIFJZHZUQH-NSHDSACASA-N 2 2 294.403 0.159 50 0 CCAALP CC[N@H+](C)C[C@@H](C)C(=O)NCc1ccc[nH+]c1N ZINC000534676227 328351813 /nfs/dbraw/zinc/35/18/13/328351813.db2.gz FUYDYHHGBLFVJA-SNVBAGLBSA-N 2 2 250.346 0.868 50 0 CCAALP CC[N@@H+](C)C[C@@H](C)C(=O)NCc1ccc[nH+]c1N ZINC000534676227 328351814 /nfs/dbraw/zinc/35/18/14/328351814.db2.gz FUYDYHHGBLFVJA-SNVBAGLBSA-N 2 2 250.346 0.868 50 0 CCAALP COc1cc(NCC[N@@H+]2CCC[C@@H](CO)C2)nc(N)[nH+]1 ZINC000952974506 617207137 /nfs/dbraw/zinc/20/71/37/617207137.db2.gz IUYFATPBCRBZEO-SNVBAGLBSA-N 2 2 281.360 0.184 50 0 CCAALP COc1cc(NCC[N@H+]2CCC[C@@H](CO)C2)nc(N)[nH+]1 ZINC000952974506 617207138 /nfs/dbraw/zinc/20/71/38/617207138.db2.gz IUYFATPBCRBZEO-SNVBAGLBSA-N 2 2 281.360 0.184 50 0 CCAALP Cn1cc[nH+]c1CCNC(=O)C[C@@H]1CCCC[N@@H+]1C ZINC000426368427 812760814 /nfs/dbraw/zinc/76/08/14/812760814.db2.gz YVJHWEFROYAWHF-LBPRGKRZSA-N 2 2 264.373 0.953 50 0 CCAALP Cn1cc[nH+]c1CCNC(=O)C[C@@H]1CCCC[N@H+]1C ZINC000426368427 812760820 /nfs/dbraw/zinc/76/08/20/812760820.db2.gz YVJHWEFROYAWHF-LBPRGKRZSA-N 2 2 264.373 0.953 50 0 CCAALP CC[C@]1(C(N)=O)CCC[N@H+](CCc2[nH]cc[nH+]2)C1 ZINC001506415403 894852477 /nfs/dbraw/zinc/85/24/77/894852477.db2.gz NNXKLKSUXFXWQZ-ZDUSSCGKSA-N 2 2 250.346 0.930 50 0 CCAALP CC[C@]1(C(N)=O)CCC[N@@H+](CCc2[nH]cc[nH+]2)C1 ZINC001506415403 894852488 /nfs/dbraw/zinc/85/24/88/894852488.db2.gz NNXKLKSUXFXWQZ-ZDUSSCGKSA-N 2 2 250.346 0.930 50 0 CCAALP OC[C@H]1C[N@H+](Cc2ccoc2)C[C@H]1C[NH+]1CCC(O)CC1 ZINC000095361955 349603067 /nfs/dbraw/zinc/60/30/67/349603067.db2.gz XPJYILLOGQVXLT-HUUCEWRRSA-N 2 2 294.395 0.777 50 0 CCAALP OC[C@H]1C[N@@H+](Cc2ccoc2)C[C@H]1C[NH+]1CCC(O)CC1 ZINC000095361955 349603069 /nfs/dbraw/zinc/60/30/69/349603069.db2.gz XPJYILLOGQVXLT-HUUCEWRRSA-N 2 2 294.395 0.777 50 0 CCAALP Cc1nc(N2CC[NH+]([C@@H](C)CO)CC2)c(C)c(C)[nH+]1 ZINC000096474574 349618922 /nfs/dbraw/zinc/61/89/22/349618922.db2.gz HWAQZEXIKXKLTD-JTQLQIEISA-N 2 2 264.373 0.905 50 0 CCAALP CC[N@@H+]1CCCC[C@@H]1C(=O)NCCc1c[nH+]c[nH]1 ZINC000097610267 349644602 /nfs/dbraw/zinc/64/46/02/349644602.db2.gz SZDZKMIJISFIFR-GFCCVEGCSA-N 2 2 250.346 0.943 50 0 CCAALP CC[N@H+]1CCCC[C@@H]1C(=O)NCCc1c[nH+]c[nH]1 ZINC000097610267 349644606 /nfs/dbraw/zinc/64/46/06/349644606.db2.gz SZDZKMIJISFIFR-GFCCVEGCSA-N 2 2 250.346 0.943 50 0 CCAALP CC[N@@H+]1CCCC[C@@H]1C(=O)NCCc1c[nH]c[nH+]1 ZINC000097610267 349644609 /nfs/dbraw/zinc/64/46/09/349644609.db2.gz SZDZKMIJISFIFR-GFCCVEGCSA-N 2 2 250.346 0.943 50 0 CCAALP CC[N@H+]1CCCC[C@@H]1C(=O)NCCc1c[nH]c[nH+]1 ZINC000097610267 349644612 /nfs/dbraw/zinc/64/46/12/349644612.db2.gz SZDZKMIJISFIFR-GFCCVEGCSA-N 2 2 250.346 0.943 50 0 CCAALP C[NH2+]C[C@@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000000227553 347942417 /nfs/dbraw/zinc/94/24/17/347942417.db2.gz AJBTULAKPQTSBZ-CYBMUJFWSA-N 2 2 279.384 0.398 50 0 CCAALP C[C@H]([NH2+]C[C@@H](O)CO)c1ccc(-n2cc[nH+]c2)cc1 ZINC000003422583 347983126 /nfs/dbraw/zinc/98/31/26/347983126.db2.gz IHVXEPXXCRHSJX-SMDDNHRTSA-N 2 2 261.325 0.876 50 0 CCAALP C[C@@H](C(=O)NCC[N@@H+]1CCC[C@H](O)C1)n1cc[nH+]c1 ZINC000043119839 348305408 /nfs/dbraw/zinc/30/54/08/348305408.db2.gz SSSMBMSYVPSPKA-RYUDHWBXSA-N 2 2 266.345 0.017 50 0 CCAALP C[C@@H](C(=O)NCC[N@H+]1CCC[C@H](O)C1)n1cc[nH+]c1 ZINC000043119839 348305410 /nfs/dbraw/zinc/30/54/10/348305410.db2.gz SSSMBMSYVPSPKA-RYUDHWBXSA-N 2 2 266.345 0.017 50 0 CCAALP Cc1cc2n(n1)CC[N@H+](Cc1cc3n(n1)CCC[NH2+]C3)C2 ZINC000072138708 348915946 /nfs/dbraw/zinc/91/59/46/348915946.db2.gz QVTZURBNPPZVRL-UHFFFAOYSA-N 2 2 286.383 0.897 50 0 CCAALP Cc1cc2n(n1)CC[N@@H+](Cc1cc3n(n1)CCC[NH2+]C3)C2 ZINC000072138708 348915949 /nfs/dbraw/zinc/91/59/49/348915949.db2.gz QVTZURBNPPZVRL-UHFFFAOYSA-N 2 2 286.383 0.897 50 0 CCAALP Cc1cnn(CC[NH2+]C[C@@H](O)C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000072253947 348917184 /nfs/dbraw/zinc/91/71/84/348917184.db2.gz VXPVSZPXTQKVFL-QLFBSQMISA-N 2 2 296.415 0.251 50 0 CCAALP Cc1cnn(CC[NH2+]C[C@@H](O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000072253947 348917189 /nfs/dbraw/zinc/91/71/89/348917189.db2.gz VXPVSZPXTQKVFL-QLFBSQMISA-N 2 2 296.415 0.251 50 0 CCAALP CC[NH+]1CCN([C@@H]2CC[N@H+](CC(=O)N(C)C(C)C)C2)CC1 ZINC000084789311 349327029 /nfs/dbraw/zinc/32/70/29/349327029.db2.gz KWHHRTCRPAPDKX-OAHLLOKOSA-N 2 2 296.459 0.565 50 0 CCAALP CC[NH+]1CCN([C@@H]2CC[N@@H+](CC(=O)N(C)C(C)C)C2)CC1 ZINC000084789311 349327035 /nfs/dbraw/zinc/32/70/35/349327035.db2.gz KWHHRTCRPAPDKX-OAHLLOKOSA-N 2 2 296.459 0.565 50 0 CCAALP C[N@@H+]1CCC[C@@H]1C(=O)N1CC[NH+](C[C@@H]2CCC=CO2)CC1 ZINC000194043979 351853049 /nfs/dbraw/zinc/85/30/49/351853049.db2.gz UTTGSEWWVPDYPQ-LSDHHAIUSA-N 2 2 293.411 0.918 50 0 CCAALP C[N@H+]1CCC[C@@H]1C(=O)N1CC[NH+](C[C@@H]2CCC=CO2)CC1 ZINC000194043979 351853052 /nfs/dbraw/zinc/85/30/52/351853052.db2.gz UTTGSEWWVPDYPQ-LSDHHAIUSA-N 2 2 293.411 0.918 50 0 CCAALP C[C@H](O)C[NH+]1CCC(C[NH2+][C@@H]2C[C@@H](C)OC2=O)CC1 ZINC000229446761 352091711 /nfs/dbraw/zinc/09/17/11/352091711.db2.gz HWLQYKXTLMQJCE-DMDPSCGWSA-N 2 2 270.373 0.373 50 0 CCAALP C[N@@H+]1CCC[C@H]1C(=O)N1CC[NH+](C[C@H]2CCC=CO2)CC1 ZINC000249040621 352474190 /nfs/dbraw/zinc/47/41/90/352474190.db2.gz UTTGSEWWVPDYPQ-CABCVRRESA-N 2 2 293.411 0.918 50 0 CCAALP C[N@H+]1CCC[C@H]1C(=O)N1CC[NH+](C[C@H]2CCC=CO2)CC1 ZINC000249040621 352474192 /nfs/dbraw/zinc/47/41/92/352474192.db2.gz UTTGSEWWVPDYPQ-CABCVRRESA-N 2 2 293.411 0.918 50 0 CCAALP C[C@@H](C(=O)NCC1(O)CC[NH+](C)CC1)n1cc[nH+]c1 ZINC000252499185 352517647 /nfs/dbraw/zinc/51/76/47/352517647.db2.gz RWTHDSQDEMOQSP-NSHDSACASA-N 2 2 266.345 0.017 50 0 CCAALP Cc1c[nH]c(CN(C)Cc2nnc([C@H]3C[C@@H]([NH3+])C3)n2C)[nH+]1 ZINC000253378405 352531666 /nfs/dbraw/zinc/53/16/66/352531666.db2.gz CNJWMRPVMKWPMQ-PHIMTYICSA-N 2 2 289.387 0.683 50 0 CCAALP C[C@H]1C[C@@H](NC2CC[NH+](CC(N)=O)CC2)C[N@@H+]1C1CC1 ZINC000095967230 291082910 /nfs/dbraw/zinc/08/29/10/291082910.db2.gz XWIBKYSKSZGUIF-WCQYABFASA-N 2 2 280.416 0.151 50 0 CCAALP C[C@H]1C[C@@H](NC2CC[NH+](CC(N)=O)CC2)C[N@H+]1C1CC1 ZINC000095967230 291082912 /nfs/dbraw/zinc/08/29/12/291082912.db2.gz XWIBKYSKSZGUIF-WCQYABFASA-N 2 2 280.416 0.151 50 0 CCAALP NC(=O)C[NH+]1CCC(Nc2[nH+]cnc3[nH]ccc32)CC1 ZINC000584896376 359236898 /nfs/dbraw/zinc/23/68/98/359236898.db2.gz QJNYXPIXPZCJLR-UHFFFAOYSA-N 2 2 274.328 0.320 50 0 CCAALP CCN(CC)C(=O)C[NH+]1CCN(c2[nH+]ccn2CC)CC1 ZINC000011695749 388774072 /nfs/dbraw/zinc/77/40/72/388774072.db2.gz LJWKFYOODNSGFS-UHFFFAOYSA-N 2 2 293.415 0.893 50 0 CCAALP Cc1cc2n(n1)C[C@@H](C[NH2+]C[C@@H]1CCC[N@H+]1C)CN2 ZINC000058299808 388935272 /nfs/dbraw/zinc/93/52/72/388935272.db2.gz YAWPFICLGQDROU-STQMWFEESA-N 2 2 263.389 0.917 50 0 CCAALP Cc1cc2n(n1)C[C@@H](C[NH2+]C[C@@H]1CCC[N@@H+]1C)CN2 ZINC000058299808 388935274 /nfs/dbraw/zinc/93/52/74/388935274.db2.gz YAWPFICLGQDROU-STQMWFEESA-N 2 2 263.389 0.917 50 0 CCAALP O[C@]1(C[NH+]2CCN(c3nccs3)CC2)CCC[NH2+]C1 ZINC000072453884 388964284 /nfs/dbraw/zinc/96/42/84/388964284.db2.gz RZGXELLUXFQGKN-CYBMUJFWSA-N 2 2 282.413 0.380 50 0 CCAALP CC(C)c1n[nH]c2c1CN(C(=O)[C@@H]1C[C@@H]([NH3+])C[NH2+]1)CC2 ZINC000067696651 388947440 /nfs/dbraw/zinc/94/74/40/388947440.db2.gz OKLLGIWZPJNDOE-SKDRFNHKSA-N 2 2 277.372 0.107 50 0 CCAALP C[NH2+][C@@H](C)C(=O)N1CCC(c2[nH+]ccn2CCOC)CC1 ZINC000095497455 389042222 /nfs/dbraw/zinc/04/22/22/389042222.db2.gz LBPKDAOCPGIKJU-LBPRGKRZSA-N 2 2 294.399 0.843 50 0 CCAALP COCCn1ccnc1C[N@H+](C)CCn1cc[nH+]c1 ZINC000215280482 389132590 /nfs/dbraw/zinc/13/25/90/389132590.db2.gz XDFJJEDTMYAABN-UHFFFAOYSA-N 2 2 263.345 0.858 50 0 CCAALP COCCn1ccnc1C[N@@H+](C)CCn1cc[nH+]c1 ZINC000215280482 389132592 /nfs/dbraw/zinc/13/25/92/389132592.db2.gz XDFJJEDTMYAABN-UHFFFAOYSA-N 2 2 263.345 0.858 50 0 CCAALP COCCn1c[nH+]cc1CNC(=O)[C@H](C)[NH+](C)C ZINC000426359827 389663598 /nfs/dbraw/zinc/66/35/98/389663598.db2.gz NLEKPXDQZVOXTK-JTQLQIEISA-N 2 2 254.334 0.096 50 0 CCAALP CSCC[NH+]1CCN(C(=O)NCc2[nH]cc(C)[nH+]2)CC1 ZINC000426693667 389676583 /nfs/dbraw/zinc/67/65/83/389676583.db2.gz FTQNSJWSYYKOEL-UHFFFAOYSA-N 2 2 297.428 0.908 50 0 CCAALP CSCC[NH+]1CCN(c2nc(N)[nH+]cc2C)CC1 ZINC000091440084 135070342 /nfs/dbraw/zinc/07/03/42/135070342.db2.gz TYCIMOXAZFIBND-UHFFFAOYSA-N 2 2 267.402 0.852 50 0 CCAALP [NH3+]C1CC[NH+](CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000036753863 172678439 /nfs/dbraw/zinc/67/84/39/172678439.db2.gz LMWVSMVQTGRJSZ-UHFFFAOYSA-N 2 2 273.336 0.706 50 0 CCAALP CC[NH+](CC)CC(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000072278602 176357040 /nfs/dbraw/zinc/35/70/40/176357040.db2.gz AMHNRTSWZSVKHE-NSHDSACASA-N 2 2 250.346 0.656 50 0 CCAALP C[N@H+](Cc1[nH]nc2c1CCC2)C[C@@]1(O)CC[NH2+]C1 ZINC000077538408 177279054 /nfs/dbraw/zinc/27/90/54/177279054.db2.gz PCEDBDTUMGSZTD-CYBMUJFWSA-N 2 2 250.346 0.055 50 0 CCAALP C[N@@H+](Cc1[nH]nc2c1CCC2)C[C@@]1(O)CC[NH2+]C1 ZINC000077538408 177279056 /nfs/dbraw/zinc/27/90/56/177279056.db2.gz PCEDBDTUMGSZTD-CYBMUJFWSA-N 2 2 250.346 0.055 50 0 CCAALP C[C@H]([NH2+]C[C@@H]1CCC=CO1)[C@@H]1C[N@H+](C)CCN1C ZINC000685945137 545872606 /nfs/dbraw/zinc/87/26/06/545872606.db2.gz XLWOUDLLYZNVMG-IHRRRGAJSA-N 2 2 253.390 0.903 50 0 CCAALP C[C@H]([NH2+]C[C@@H]1CCC=CO1)[C@@H]1C[N@@H+](C)CCN1C ZINC000685945137 545872610 /nfs/dbraw/zinc/87/26/10/545872610.db2.gz XLWOUDLLYZNVMG-IHRRRGAJSA-N 2 2 253.390 0.903 50 0 CCAALP O=C(C[N@H+]1CCC[C@H](O)C1)NCC1(Cn2cc[nH+]c2)CC1 ZINC000230568355 544855770 /nfs/dbraw/zinc/85/57/70/544855770.db2.gz XQIADULFCDGNGF-ZDUSSCGKSA-N 2 2 292.383 0.236 50 0 CCAALP O=C(C[N@@H+]1CCC[C@H](O)C1)NCC1(Cn2cc[nH+]c2)CC1 ZINC000230568355 544855775 /nfs/dbraw/zinc/85/57/75/544855775.db2.gz XQIADULFCDGNGF-ZDUSSCGKSA-N 2 2 292.383 0.236 50 0 CCAALP C[NH+]1CCC(O)(C(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)CC1 ZINC000097602470 277031992 /nfs/dbraw/zinc/03/19/92/277031992.db2.gz FVWCPUDAKDAWPS-LBPRGKRZSA-N 2 2 292.383 0.572 50 0 CCAALP C[N@@H+]1CCc2ncnc(N3CCC[NH+](C)CC3)c2C1 ZINC000065466119 277189326 /nfs/dbraw/zinc/18/93/26/277189326.db2.gz HRCOFGNTFYVBKP-UHFFFAOYSA-N 2 2 261.373 0.606 50 0 CCAALP C[N@H+]1CCc2ncnc(N3CCC[NH+](C)CC3)c2C1 ZINC000065466119 277189328 /nfs/dbraw/zinc/18/93/28/277189328.db2.gz HRCOFGNTFYVBKP-UHFFFAOYSA-N 2 2 261.373 0.606 50 0 CCAALP C[NH+]1CCc2ncnc(N3CCC[N@H+](C)CC3)c2C1 ZINC000065466119 277189329 /nfs/dbraw/zinc/18/93/29/277189329.db2.gz HRCOFGNTFYVBKP-UHFFFAOYSA-N 2 2 261.373 0.606 50 0 CCAALP C[NH+]1CCc2ncnc(N3CCC[N@@H+](C)CC3)c2C1 ZINC000065466119 277189330 /nfs/dbraw/zinc/18/93/30/277189330.db2.gz HRCOFGNTFYVBKP-UHFFFAOYSA-N 2 2 261.373 0.606 50 0 CCAALP Cn1c(C[NH+]2CCC(O)CC2)nnc1[C@H]1CCC[N@H+](C)C1 ZINC000072419238 294152984 /nfs/dbraw/zinc/15/29/84/294152984.db2.gz IXCVCEKCKPGNBG-LBPRGKRZSA-N 2 2 293.415 0.581 50 0 CCAALP Cn1c(C[NH+]2CCC(O)CC2)nnc1[C@H]1CCC[N@@H+](C)C1 ZINC000072419238 294152986 /nfs/dbraw/zinc/15/29/86/294152986.db2.gz IXCVCEKCKPGNBG-LBPRGKRZSA-N 2 2 293.415 0.581 50 0 CCAALP CCc1[nH+]ccn1C[C@@H](C)[NH2+]Cc1noc(C(N)=O)n1 ZINC000534675333 328356014 /nfs/dbraw/zinc/35/60/14/328356014.db2.gz ZUXKWPKVKFTPMK-MRVPVSSYSA-N 2 2 278.316 0.106 50 0 CCAALP CN(C)c1cc(NCC[N@@H+]2CCC[C@@H](C(N)=O)C2)nc[nH+]1 ZINC000032529671 816291279 /nfs/dbraw/zinc/29/12/79/816291279.db2.gz WQJXZVDJESDLBY-LLVKDONJSA-N 2 2 292.387 0.152 50 0 CCAALP CN(C)c1cc(NCC[N@H+]2CCC[C@@H](C(N)=O)C2)nc[nH+]1 ZINC000032529671 816291284 /nfs/dbraw/zinc/29/12/84/816291284.db2.gz WQJXZVDJESDLBY-LLVKDONJSA-N 2 2 292.387 0.152 50 0 CCAALP O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CC[NH+](Cc2cccs2)CC1 ZINC000037800866 348205378 /nfs/dbraw/zinc/20/53/78/348205378.db2.gz HBWPNZVPYXZKCH-YPMHNXCESA-N 2 2 295.408 0.115 50 0 CCAALP Cc1nnc(C[NH+]2CCC(C[NH+]3CCOCC3)CC2)n1C ZINC000052441677 348509189 /nfs/dbraw/zinc/50/91/89/348509189.db2.gz VRTRERMMABFKQB-UHFFFAOYSA-N 2 2 293.415 0.668 50 0 CCAALP [NH3+][C@H]1CC[C@H](C(=O)N2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000091544577 180185893 /nfs/dbraw/zinc/18/58/93/180185893.db2.gz PWJMMHADEKKKLT-KBPBESRZSA-N 2 2 288.395 0.853 50 0 CCAALP COC[C@@H](O)C[NH+]1CCC(Nc2cc[nH+]c(C)n2)CC1 ZINC000132043060 350294647 /nfs/dbraw/zinc/29/46/47/350294647.db2.gz DHUQTOIZNSRWKO-ZDUSSCGKSA-N 2 2 280.372 0.669 50 0 CCAALP CC[C@H](CO)Nc1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000220716501 351975019 /nfs/dbraw/zinc/97/50/19/351975019.db2.gz DIFGDWWFKOVWRA-AMDVSUOASA-N 2 2 251.334 0.446 50 0 CCAALP CCCCNC(=O)[C@H](C)[N@@H+]1CCC[C@](O)(C[NH+](C)C)C1 ZINC000585141951 359252851 /nfs/dbraw/zinc/25/28/51/359252851.db2.gz JPANHIVDIYRGPO-ZFWWWQNUSA-N 2 2 285.432 0.680 50 0 CCAALP CCCCNC(=O)[C@H](C)[N@H+]1CCC[C@](O)(C[NH+](C)C)C1 ZINC000585141951 359252854 /nfs/dbraw/zinc/25/28/54/359252854.db2.gz JPANHIVDIYRGPO-ZFWWWQNUSA-N 2 2 285.432 0.680 50 0 CCAALP OC1CC[NH+](CCCNc2cc[nH+]cc2F)CC1 ZINC000641302697 376981132 /nfs/dbraw/zinc/98/11/32/376981132.db2.gz NPMGWZUSYSYNKV-UHFFFAOYSA-N 2 2 253.321 0.901 50 0 CCAALP [NH3+]CCC(=O)NC[C@H]1CCCC[N@@H+]1Cc1cc[nH]n1 ZINC000261677452 285156551 /nfs/dbraw/zinc/15/65/51/285156551.db2.gz ABUGAVAQXFGNMR-GFCCVEGCSA-N 2 2 265.361 0.229 50 0 CCAALP [NH3+]CCC(=O)NC[C@H]1CCCC[N@H+]1Cc1cc[nH]n1 ZINC000261677452 285156552 /nfs/dbraw/zinc/15/65/52/285156552.db2.gz ABUGAVAQXFGNMR-GFCCVEGCSA-N 2 2 265.361 0.229 50 0 CCAALP CC[N@H+](C)Cc1cc2n(n1)CC[NH+](CCC(N)=O)C2 ZINC000072480518 388965314 /nfs/dbraw/zinc/96/53/14/388965314.db2.gz GTMGTNQPNWPUTN-UHFFFAOYSA-N 2 2 265.361 0.026 50 0 CCAALP CC[N@@H+](C)Cc1cc2n(n1)CC[NH+](CCC(N)=O)C2 ZINC000072480518 388965315 /nfs/dbraw/zinc/96/53/15/388965315.db2.gz GTMGTNQPNWPUTN-UHFFFAOYSA-N 2 2 265.361 0.026 50 0 CCAALP CC[NH+](C)Cc1cc2n(n1)CC[N@H+](CCC(N)=O)C2 ZINC000072480518 388965317 /nfs/dbraw/zinc/96/53/17/388965317.db2.gz GTMGTNQPNWPUTN-UHFFFAOYSA-N 2 2 265.361 0.026 50 0 CCAALP CC[NH+](C)Cc1cc2n(n1)CC[N@@H+](CCC(N)=O)C2 ZINC000072480518 388965318 /nfs/dbraw/zinc/96/53/18/388965318.db2.gz GTMGTNQPNWPUTN-UHFFFAOYSA-N 2 2 265.361 0.026 50 0 CCAALP [NH3+][C@@H]1CCC[C@@H]1C(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000085367486 527350940 /nfs/dbraw/zinc/35/09/40/527350940.db2.gz GAZWGONFGNGZMF-LSDHHAIUSA-N 2 2 288.395 0.853 50 0 CCAALP C[NH+](C)C[C@H]1COCC[N@H+](CC(C)(C)N2CCOCC2)C1 ZINC000823690218 821532186 /nfs/dbraw/zinc/53/21/86/821532186.db2.gz PJCGXFUDNJIOFE-OAHLLOKOSA-N 2 2 299.459 0.607 50 0 CCAALP C[NH+](C)C[C@H]1COCC[N@@H+](CC(C)(C)N2CCOCC2)C1 ZINC000823690218 821532187 /nfs/dbraw/zinc/53/21/87/821532187.db2.gz PJCGXFUDNJIOFE-OAHLLOKOSA-N 2 2 299.459 0.607 50 0 CCAALP C[NH+](C)C[C@H]1COCCN(CC(C)(C)[NH+]2CCOCC2)C1 ZINC000823690218 821532190 /nfs/dbraw/zinc/53/21/90/821532190.db2.gz PJCGXFUDNJIOFE-OAHLLOKOSA-N 2 2 299.459 0.607 50 0 CCAALP CN(CCn1cc[nH+]c1)c1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000222742389 529940701 /nfs/dbraw/zinc/94/07/01/529940701.db2.gz KSOFVWSBUORSIU-UHFFFAOYSA-N 2 2 287.371 0.596 50 0 CCAALP CCS(=O)(=O)N1CCC[C@@H]([N@H+](C)CCC[NH+](C)C)C1 ZINC000015061821 348038643 /nfs/dbraw/zinc/03/86/43/348038643.db2.gz GDVLFYJHNSFILO-CYBMUJFWSA-N 2 2 291.461 0.684 50 0 CCAALP CCS(=O)(=O)N1CCC[C@@H]([N@@H+](C)CCC[NH+](C)C)C1 ZINC000015061821 348038645 /nfs/dbraw/zinc/03/86/45/348038645.db2.gz GDVLFYJHNSFILO-CYBMUJFWSA-N 2 2 291.461 0.684 50 0 CCAALP [NH3+]C1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000036754515 348169960 /nfs/dbraw/zinc/16/99/60/348169960.db2.gz QHROEHSIKILBKN-UHFFFAOYSA-N 2 2 258.325 0.618 50 0 CCAALP CCN(CC)c1[nH+]cnc(N2CC[NH+](C)CC2)c1N ZINC000040723154 348241336 /nfs/dbraw/zinc/24/13/36/348241336.db2.gz GLEGBACNBGTFSI-UHFFFAOYSA-N 2 2 264.377 0.657 50 0 CCAALP Cc1nn(C)c(N(C)C)c1C[NH2+]C[C@@H]1CCC[N@@H+]1C ZINC000065624160 348724841 /nfs/dbraw/zinc/72/48/41/348724841.db2.gz BZWSKORSAJDBOC-LBPRGKRZSA-N 2 2 265.405 0.978 50 0 CCAALP Cc1nn(C)c(N(C)C)c1C[NH2+]C[C@@H]1CCC[N@H+]1C ZINC000065624160 348724843 /nfs/dbraw/zinc/72/48/43/348724843.db2.gz BZWSKORSAJDBOC-LBPRGKRZSA-N 2 2 265.405 0.978 50 0 CCAALP C[C@H]1C[NH+]=C(N2CC[NH+](CC(C)(C)O)CC2)S1 ZINC000079497297 349180564 /nfs/dbraw/zinc/18/05/64/349180564.db2.gz LNSMPTQUTHGSBX-JTQLQIEISA-N 2 2 257.403 0.866 50 0 CCAALP CCn1c[nH+]cc1CN1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000215843487 351939016 /nfs/dbraw/zinc/93/90/16/351939016.db2.gz IETHTMGFABHZNA-KBPBESRZSA-N 2 2 264.373 0.544 50 0 CCAALP CC(C)C(=O)NCCNc1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000223612628 351988214 /nfs/dbraw/zinc/98/82/14/351988214.db2.gz PBMYLGBJACKVRF-UHFFFAOYSA-N 2 2 292.387 0.448 50 0 CCAALP Cc1noc(C)c1C[NH+]1CCN(C(=O)[C@H]2CC[NH2+]C2)CC1 ZINC000237606939 352275259 /nfs/dbraw/zinc/27/52/59/352275259.db2.gz LQUCKRTYWPXTTN-ZDUSSCGKSA-N 2 2 292.383 0.545 50 0 CCAALP CN(CCn1cc[nH+]c1)Cc1nnc([C@H]2C[C@H]([NH3+])C2)n1C ZINC000244724146 352311760 /nfs/dbraw/zinc/31/17/60/352311760.db2.gz MOMKROMMHGTGRH-HAQNSBGRSA-N 3 2 289.387 0.348 50 0 CCAALP Cn1c(C[N@H+](C)CCn2cc[nH+]c2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244724146 352311763 /nfs/dbraw/zinc/31/17/63/352311763.db2.gz MOMKROMMHGTGRH-HAQNSBGRSA-N 3 2 289.387 0.348 50 0 CCAALP Cn1c(C[N@@H+](C)CCn2cc[nH+]c2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244724146 352311768 /nfs/dbraw/zinc/31/17/68/352311768.db2.gz MOMKROMMHGTGRH-HAQNSBGRSA-N 3 2 289.387 0.348 50 0 CCAALP Cn1cc[nH+]c1CCNc1cc([C@@H]2CCOC2)[nH+]c(N)n1 ZINC000299788816 354052840 /nfs/dbraw/zinc/05/28/40/354052840.db2.gz XTZODSDZFLORHT-SNVBAGLBSA-N 2 2 288.355 0.951 50 0 CCAALP C[NH+]1CCN(S(=O)(=O)c2ccc(C[NH3+])cc2)CC1 ZINC000011849272 388775013 /nfs/dbraw/zinc/77/50/13/388775013.db2.gz IURCGXIROVPWGE-UHFFFAOYSA-N 2 2 269.370 0.081 50 0 CCAALP COCC[NH+](CCOC)C[C@@]1(O)CCC[N@H+](C)C1 ZINC000041124020 388861478 /nfs/dbraw/zinc/86/14/78/388861478.db2.gz XVLRCEMZBHDCPL-CYBMUJFWSA-N 2 2 260.378 0.038 50 0 CCAALP COCC[NH+](CCOC)C[C@@]1(O)CCC[N@@H+](C)C1 ZINC000041124020 388861483 /nfs/dbraw/zinc/86/14/83/388861483.db2.gz XVLRCEMZBHDCPL-CYBMUJFWSA-N 2 2 260.378 0.038 50 0 CCAALP CC(C)Cn1cncc1C[NH2+]C[C@@]1(O)CC[NH2+]C1 ZINC000072454735 388964530 /nfs/dbraw/zinc/96/45/30/388964530.db2.gz HTSJEAXXEMRYQH-CYBMUJFWSA-N 2 2 252.362 0.353 50 0 CCAALP CC(C)Cn1c[nH+]cc1CNC[C@@]1(O)CC[NH2+]C1 ZINC000072454735 388964534 /nfs/dbraw/zinc/96/45/34/388964534.db2.gz HTSJEAXXEMRYQH-CYBMUJFWSA-N 2 2 252.362 0.353 50 0 CCAALP Cn1cc[nH+]c1CCC[N@H+](C)C[C@]1(O)CCC[NH2+]C1 ZINC000072479274 388965521 /nfs/dbraw/zinc/96/55/21/388965521.db2.gz HMCMFLZSXLZSEH-AWEZNQCLSA-N 3 2 266.389 0.399 50 0 CCAALP Cn1cc[nH+]c1CCC[N@@H+](C)C[C@]1(O)CCC[NH2+]C1 ZINC000072479274 388965525 /nfs/dbraw/zinc/96/55/25/388965525.db2.gz HMCMFLZSXLZSEH-AWEZNQCLSA-N 3 2 266.389 0.399 50 0 CCAALP [NH3+][C@@H]1CC[C@@H](C(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)C1 ZINC000299740264 389042793 /nfs/dbraw/zinc/04/27/93/389042793.db2.gz XSKBZVKRRHFRDU-KFWWJZLASA-N 2 2 295.427 0.827 50 0 CCAALP Cc1[nH+]ccn1CCCNC(=O)[C@H](C)C[NH+]1CCOCC1 ZINC000223068999 389142834 /nfs/dbraw/zinc/14/28/34/389142834.db2.gz KOOGLOZNHYRPIR-CYBMUJFWSA-N 2 2 294.399 0.666 50 0 CCAALP C[N@H+](CC(=O)N1CC[C@H]2C[NH2+]C[C@H]21)Cc1cccnc1 ZINC000077342737 544467563 /nfs/dbraw/zinc/46/75/63/544467563.db2.gz PFIVOLHZADFMEM-UONOGXRCSA-N 2 2 274.368 0.334 50 0 CCAALP C[N@@H+](CC(=O)N1CC[C@H]2C[NH2+]C[C@H]21)Cc1cccnc1 ZINC000077342737 544467571 /nfs/dbraw/zinc/46/75/71/544467571.db2.gz PFIVOLHZADFMEM-UONOGXRCSA-N 2 2 274.368 0.334 50 0 CCAALP c1nc(N2CCN([C@@H]3CC[NH2+]C3)CC2)cc(NC2CC2)[nH+]1 ZINC000333518560 545039821 /nfs/dbraw/zinc/03/98/21/545039821.db2.gz KDCDQANREIZUGY-CYBMUJFWSA-N 2 2 288.399 0.535 50 0 CCAALP C[C@H](C(=O)N1CC[NH+](CC(C)(C)O)CC1)n1cc[nH+]c1 ZINC000069951394 298050585 /nfs/dbraw/zinc/05/05/85/298050585.db2.gz IKGZPCLZXFLFNL-GFCCVEGCSA-N 2 2 280.372 0.359 50 0 CCAALP [NH3+][C@@H]1CC[C@@H](C(=O)N2CCCC[C@@H]2C[NH+]2CCOCC2)C1 ZINC000237932497 303470524 /nfs/dbraw/zinc/47/05/24/303470524.db2.gz XSKBZVKRRHFRDU-RBSFLKMASA-N 2 2 295.427 0.827 50 0 CCAALP O=c1cc(C[N@@H+]2CCC[C@]3(CC[NH2+]C3)C2)[nH]c(=O)[nH]1 ZINC000534636303 328333869 /nfs/dbraw/zinc/33/38/69/328333869.db2.gz HQRMILQCMMRAQD-CYBMUJFWSA-N 2 2 264.329 0.463 50 0 CCAALP O=c1cc(C[N@H+]2CCC[C@]3(CC[NH2+]C3)C2)[nH]c(=O)[nH]1 ZINC000534636303 328333871 /nfs/dbraw/zinc/33/38/71/328333871.db2.gz HQRMILQCMMRAQD-CYBMUJFWSA-N 2 2 264.329 0.463 50 0 CCAALP [NH3+]C[C@@H]1CN(C(=O)c2cccc(-c3[nH]cc[nH+]3)c2)CCO1 ZINC000534666253 328345345 /nfs/dbraw/zinc/34/53/45/328345345.db2.gz BYVLTBHRUJXHHO-CYBMUJFWSA-N 2 2 286.335 0.876 50 0 CCAALP CC[N@H+](C)C[C@H](C)C(=O)NCc1ccc[nH+]c1N ZINC000534676226 328351780 /nfs/dbraw/zinc/35/17/80/328351780.db2.gz FUYDYHHGBLFVJA-JTQLQIEISA-N 2 2 250.346 0.868 50 0 CCAALP CC[N@@H+](C)C[C@H](C)C(=O)NCc1ccc[nH+]c1N ZINC000534676226 328351782 /nfs/dbraw/zinc/35/17/82/328351782.db2.gz FUYDYHHGBLFVJA-JTQLQIEISA-N 2 2 250.346 0.868 50 0 CCAALP O[C@@H](CNc1cc[nH+]cc1Cl)C[NH+]1CCOCC1 ZINC000096482667 534402914 /nfs/dbraw/zinc/40/29/14/534402914.db2.gz JYNMZSXETUYYDK-JTQLQIEISA-N 2 2 271.748 0.840 50 0 CCAALP CC(C)Cn1c[nH+]cc1CNC(=O)N[C@@H]1CC[NH2+]C1 ZINC000670438669 545235182 /nfs/dbraw/zinc/23/51/82/545235182.db2.gz AGMLOUVVEFTOIY-LLVKDONJSA-N 2 2 265.361 0.700 50 0 CCAALP Cc1nc(C[NH+]2CCC(O)(C[NH+](C)C)CC2)n(C)c1C ZINC000670460054 545236796 /nfs/dbraw/zinc/23/67/96/545236796.db2.gz PUYHAPFEEKYMRI-UHFFFAOYSA-N 2 2 280.416 0.925 50 0 CCAALP Cc1[nH+]c(CN2CCC(O)(C[NH+](C)C)CC2)n(C)c1C ZINC000670460054 545236797 /nfs/dbraw/zinc/23/67/97/545236797.db2.gz PUYHAPFEEKYMRI-UHFFFAOYSA-N 2 2 280.416 0.925 50 0 CCAALP C[N@@H+]1CC[C@H](NC(=O)C2([NH+]3CCOCC3)CCCCC2)C1 ZINC000670466584 545236953 /nfs/dbraw/zinc/23/69/53/545236953.db2.gz JZSCFJUKDMLOPR-AWEZNQCLSA-N 2 2 295.427 0.842 50 0 CCAALP C[N@H+]1CC[C@H](NC(=O)C2([NH+]3CCOCC3)CCCCC2)C1 ZINC000670466584 545236954 /nfs/dbraw/zinc/23/69/54/545236954.db2.gz JZSCFJUKDMLOPR-AWEZNQCLSA-N 2 2 295.427 0.842 50 0 CCAALP Cn1cc[nH+]c1CC[NH+]1CCC2(CNC(=O)O2)CC1 ZINC000828305616 821757077 /nfs/dbraw/zinc/75/70/77/821757077.db2.gz YNXWABMDAVWOLP-UHFFFAOYSA-N 2 2 264.329 0.537 50 0 CCAALP [NH3+][C@H]1C[NH2+][C@H](C(=O)NCc2cc(-c3ccco3)on2)C1 ZINC000067934913 853869315 /nfs/dbraw/zinc/86/93/15/853869315.db2.gz LFGUQLLZETZFGQ-SCZZXKLOSA-N 2 2 276.296 0.240 50 0 CCAALP C[C@H](CO)[NH+]1CCN(c2cc(NCC3CC3)[nH+]cn2)CC1 ZINC000095442170 349611485 /nfs/dbraw/zinc/61/14/85/349611485.db2.gz KYMQOFBJUJOWNL-GFCCVEGCSA-N 2 2 291.399 0.801 50 0 CCAALP C[C@H](C1CCN(c2cc(N)nc[nH+]2)CC1)[NH+]1CCOCC1 ZINC000095379153 349604958 /nfs/dbraw/zinc/60/49/58/349604958.db2.gz QDATZDSVHNUGGD-GFCCVEGCSA-N 2 2 291.399 0.996 50 0 CCAALP CC(C)[C@H]([NH2+]CCn1cc[nH+]c1)C(=O)N1CCOCC1 ZINC000097033571 185155976 /nfs/dbraw/zinc/15/59/76/185155976.db2.gz MBJDGIVAOOAYRE-ZDUSSCGKSA-N 2 2 280.372 0.356 50 0 CCAALP C[C@@H](C(=O)N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1)n1cc[nH+]c1 ZINC000107057678 349736175 /nfs/dbraw/zinc/73/61/75/349736175.db2.gz UDJKTZWZCAKUHU-HZSPNIEDSA-N 2 2 292.383 0.623 50 0 CCAALP Cc1cc(N(C)C)nc(N2CC[N@@H+](C[C@@H](C)O)[C@@H](C)C2)[nH+]1 ZINC000106906080 349734625 /nfs/dbraw/zinc/73/46/25/349734625.db2.gz PPSOJJOAYZYLJI-QWHCGFSZSA-N 2 2 293.415 0.742 50 0 CCAALP Cc1cc(N(C)C)nc(N2CC[N@H+](C[C@@H](C)O)[C@@H](C)C2)[nH+]1 ZINC000106906080 349734629 /nfs/dbraw/zinc/73/46/29/349734629.db2.gz PPSOJJOAYZYLJI-QWHCGFSZSA-N 2 2 293.415 0.742 50 0 CCAALP CC[C@@H]1CN(Cc2[nH+]ccn2C)CC[N@@H+]1C[C@@H](C)O ZINC000075129438 349023458 /nfs/dbraw/zinc/02/34/58/349023458.db2.gz KROZNHSGVHKGSN-CHWSQXEVSA-N 2 2 266.389 0.697 50 0 CCAALP CC[C@@H]1CN(Cc2[nH+]ccn2C)CC[N@H+]1C[C@@H](C)O ZINC000075129438 349023461 /nfs/dbraw/zinc/02/34/61/349023461.db2.gz KROZNHSGVHKGSN-CHWSQXEVSA-N 2 2 266.389 0.697 50 0 CCAALP [NH3+][C@@H]1CC[N@H+](Cc2cnc(-c3ccccn3)nc2)C[C@H]1O ZINC000082138697 349291270 /nfs/dbraw/zinc/29/12/70/349291270.db2.gz CPZATEDQCCKYGK-TZMCWYRMSA-N 2 2 285.351 0.433 50 0 CCAALP [NH3+][C@@H]1CC[N@@H+](Cc2cnc(-c3ccccn3)nc2)C[C@H]1O ZINC000082138697 349291273 /nfs/dbraw/zinc/29/12/73/349291273.db2.gz CPZATEDQCCKYGK-TZMCWYRMSA-N 2 2 285.351 0.433 50 0 CCAALP C[N@@H+]1CCN(Cc2[nH]cc[nH+]2)C[C@@]12CCNC(=O)CC2 ZINC000108035233 186202042 /nfs/dbraw/zinc/20/20/42/186202042.db2.gz YJUFZLVYSMEDKN-CQSZACIVSA-N 2 2 277.372 0.196 50 0 CCAALP C[N@H+]1CCN(Cc2[nH]cc[nH+]2)C[C@@]12CCNC(=O)CC2 ZINC000108035233 186202044 /nfs/dbraw/zinc/20/20/44/186202044.db2.gz YJUFZLVYSMEDKN-CQSZACIVSA-N 2 2 277.372 0.196 50 0 CCAALP Cn1cc[nH+]c1CN1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000171644809 350923864 /nfs/dbraw/zinc/92/38/64/350923864.db2.gz ICZNLQQGQXYUJO-CYBMUJFWSA-N 2 2 264.373 0.574 50 0 CCAALP CCc1cc(C[NH+]2CCN([C@@H]3CC[NH2+]C3)CC2)on1 ZINC000252508692 352518216 /nfs/dbraw/zinc/51/82/16/352518216.db2.gz XQZDBQOTMHFFPJ-CYBMUJFWSA-N 2 2 264.373 0.717 50 0 CCAALP COC(=O)[C@]1(C)CCC[N@@H+]1CCC(=O)N1CC[NH+](C)CC1 ZINC000252507304 352518304 /nfs/dbraw/zinc/51/83/04/352518304.db2.gz WGTXVXCDTPSKKP-HNNXBMFYSA-N 2 2 297.399 0.178 50 0 CCAALP COC(=O)[C@]1(C)CCC[N@H+]1CCC(=O)N1CC[NH+](C)CC1 ZINC000252507304 352518306 /nfs/dbraw/zinc/51/83/06/352518306.db2.gz WGTXVXCDTPSKKP-HNNXBMFYSA-N 2 2 297.399 0.178 50 0 CCAALP NC(=O)[C@@H]1CCC[N@@H+]1C1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1 ZINC000252512820 352518455 /nfs/dbraw/zinc/51/84/55/352518455.db2.gz VZJIJBFVTICQGJ-QLFBSQMISA-N 2 2 295.427 0.704 50 0 CCAALP NC(=O)[C@@H]1CCC[N@H+]1C1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1 ZINC000252512820 352518459 /nfs/dbraw/zinc/51/84/59/352518459.db2.gz VZJIJBFVTICQGJ-QLFBSQMISA-N 2 2 295.427 0.704 50 0 CCAALP [NH3+][C@H]1CCCN(C(=O)Cc2cn3ccccc3[nH+]2)C1 ZINC000157717769 188334333 /nfs/dbraw/zinc/33/43/33/188334333.db2.gz GBLKRNLGBXSYSN-NSHDSACASA-N 2 2 258.325 0.827 50 0 CCAALP CCCCNC(=O)[C@@H](C)[N@@H+]1CCC[C@](O)(C[NH+](C)C)C1 ZINC000585141949 359252655 /nfs/dbraw/zinc/25/26/55/359252655.db2.gz JPANHIVDIYRGPO-HIFRSBDPSA-N 2 2 285.432 0.680 50 0 CCAALP CCCCNC(=O)[C@@H](C)[N@H+]1CCC[C@](O)(C[NH+](C)C)C1 ZINC000585141949 359252658 /nfs/dbraw/zinc/25/26/58/359252658.db2.gz JPANHIVDIYRGPO-HIFRSBDPSA-N 2 2 285.432 0.680 50 0 CCAALP CCn1cc(C[N@H+](C)C[C@@]2(O)CCC[NH+](C)C2)cn1 ZINC000041123519 388861540 /nfs/dbraw/zinc/86/15/40/388861540.db2.gz FAPOWPQBTVBJFP-CQSZACIVSA-N 2 2 266.389 0.792 50 0 CCAALP CCn1cc(C[N@@H+](C)C[C@@]2(O)CCC[NH+](C)C2)cn1 ZINC000041123519 388861544 /nfs/dbraw/zinc/86/15/44/388861544.db2.gz FAPOWPQBTVBJFP-CQSZACIVSA-N 2 2 266.389 0.792 50 0 CCAALP CCn1cc(C[NH+](C)C[C@@]2(O)CCC[N@H+](C)C2)cn1 ZINC000041123519 388861547 /nfs/dbraw/zinc/86/15/47/388861547.db2.gz FAPOWPQBTVBJFP-CQSZACIVSA-N 2 2 266.389 0.792 50 0 CCAALP CCn1cc(C[NH+](C)C[C@@]2(O)CCC[N@@H+](C)C2)cn1 ZINC000041123519 388861550 /nfs/dbraw/zinc/86/15/50/388861550.db2.gz FAPOWPQBTVBJFP-CQSZACIVSA-N 2 2 266.389 0.792 50 0 CCAALP C[C@@H](CS(C)(=O)=O)[N@H+]1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000426478182 389668633 /nfs/dbraw/zinc/66/86/33/389668633.db2.gz VWHOAMXNSICTGT-HHHUOAJASA-N 2 2 258.387 0.102 50 0 CCAALP C[C@@H](CS(C)(=O)=O)[N@@H+]1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000426478182 389668636 /nfs/dbraw/zinc/66/86/36/389668636.db2.gz VWHOAMXNSICTGT-HHHUOAJASA-N 2 2 258.387 0.102 50 0 CCAALP O=C(Cn1cc[nH+]c1)NC1CC[NH+](C2CCOCC2)CC1 ZINC000222224966 544819754 /nfs/dbraw/zinc/81/97/54/544819754.db2.gz JTGBPTJKXOZQBW-UHFFFAOYSA-N 2 2 292.383 0.643 50 0 CCAALP C[N@H+](CC(=O)NCCCc1ccccn1)C1CC[NH2+]CC1 ZINC000534579004 328311277 /nfs/dbraw/zinc/31/12/77/328311277.db2.gz HEWKMKBZPHOMKP-UHFFFAOYSA-N 2 2 290.411 0.814 50 0 CCAALP C[N@@H+](CC(=O)NCCCc1ccccn1)C1CC[NH2+]CC1 ZINC000534579004 328311279 /nfs/dbraw/zinc/31/12/79/328311279.db2.gz HEWKMKBZPHOMKP-UHFFFAOYSA-N 2 2 290.411 0.814 50 0 CCAALP C[NH+](C)CCN1CC[N@H+](Cc2nccs2)CCC1=O ZINC000670469151 545237002 /nfs/dbraw/zinc/23/70/02/545237002.db2.gz YIICXIAVWKVHAG-UHFFFAOYSA-N 2 2 282.413 0.739 50 0 CCAALP C[NH+](C)CCN1CC[N@@H+](Cc2nccs2)CCC1=O ZINC000670469151 545237003 /nfs/dbraw/zinc/23/70/03/545237003.db2.gz YIICXIAVWKVHAG-UHFFFAOYSA-N 2 2 282.413 0.739 50 0 CCAALP [NH3+][C@@H](c1cccc(OC(F)(F)F)c1)C1(O)C[NH2+]C1 ZINC000958528350 631404931 /nfs/dbraw/zinc/40/49/31/631404931.db2.gz QDKUYPIWVYHDRE-VIFPVBQESA-N 2 2 262.231 0.919 50 0 CCAALP CCc1[nH+]ccn1CCNC(=O)[C@@H](C)N1CC[NH+](C)CC1 ZINC000426411230 812791086 /nfs/dbraw/zinc/79/10/86/812791086.db2.gz FKKCUJMILBPQRU-CYBMUJFWSA-N 2 2 293.415 0.198 50 0 CCAALP O=S1(=O)CC[C@@H](CC[N@H+]2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)C1 ZINC000828394691 821768806 /nfs/dbraw/zinc/76/88/06/821768806.db2.gz HCIQBHAWORLYHH-RGDJUOJXSA-N 2 2 284.425 0.493 50 0 CCAALP O=S1(=O)CC[C@@H](CC[N@@H+]2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)C1 ZINC000828394691 821768810 /nfs/dbraw/zinc/76/88/10/821768810.db2.gz HCIQBHAWORLYHH-RGDJUOJXSA-N 2 2 284.425 0.493 50 0 CCAALP CCOc1ccc(C[NH+]2CCN([C@H]3CC[NH2+]C3)CC2)cn1 ZINC000097797743 349648812 /nfs/dbraw/zinc/64/88/12/349648812.db2.gz NUKUNZHBSQADJY-HNNXBMFYSA-N 2 2 290.411 0.960 50 0 CCAALP COC(=O)C[NH+]1CCC(CC[NH+]2CCOCC2)CC1 ZINC000058439232 348627800 /nfs/dbraw/zinc/62/78/00/348627800.db2.gz FKYPCNJAVSYQPP-UHFFFAOYSA-N 2 2 270.373 0.594 50 0 CCAALP [NH3+]CCCn1cc(C(=O)Nc2c[nH+]c3n2CCCC3)nn1 ZINC000067946241 348791312 /nfs/dbraw/zinc/79/13/12/348791312.db2.gz DZTHOAQWGAYFJS-UHFFFAOYSA-N 2 2 289.343 0.412 50 0 CCAALP CNc1ncc(C[N@H+](C)C[C@@]2(O)CCC[NH2+]C2)cn1 ZINC000072421538 348922202 /nfs/dbraw/zinc/92/22/02/348922202.db2.gz QQVDKSBHOXXWPX-CYBMUJFWSA-N 2 2 265.361 0.065 50 0 CCAALP CNc1ncc(C[N@@H+](C)C[C@@]2(O)CCC[NH2+]C2)cn1 ZINC000072421538 348922205 /nfs/dbraw/zinc/92/22/05/348922205.db2.gz QQVDKSBHOXXWPX-CYBMUJFWSA-N 2 2 265.361 0.065 50 0 CCAALP C[C@H](C[NH+]1CCOCC1)NC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000089904419 349411903 /nfs/dbraw/zinc/41/19/03/349411903.db2.gz LGBWVQMYHBBHEC-OLZOCXBDSA-N 2 2 295.387 0.292 50 0 CCAALP COCC[N@H+](C)C[C@@H]1CN(Cc2[nH+]ccn2C)C[C@@H]1CO ZINC000092066819 180316824 /nfs/dbraw/zinc/31/68/24/180316824.db2.gz HLASDINQCXNRAD-ZIAGYGMSSA-N 2 2 296.415 0.039 50 0 CCAALP COCC[N@@H+](C)C[C@@H]1CN(Cc2[nH+]ccn2C)C[C@@H]1CO ZINC000092066819 180316825 /nfs/dbraw/zinc/31/68/25/180316825.db2.gz HLASDINQCXNRAD-ZIAGYGMSSA-N 2 2 296.415 0.039 50 0 CCAALP C[N@@H+]1CCC[C@H]1C(=O)N1CC[NH+](C[C@@H]2CCC=CO2)CC1 ZINC000194043995 351853778 /nfs/dbraw/zinc/85/37/78/351853778.db2.gz UTTGSEWWVPDYPQ-GJZGRUSLSA-N 2 2 293.411 0.918 50 0 CCAALP C[N@H+]1CCC[C@H]1C(=O)N1CC[NH+](C[C@@H]2CCC=CO2)CC1 ZINC000194043995 351853780 /nfs/dbraw/zinc/85/37/80/351853780.db2.gz UTTGSEWWVPDYPQ-GJZGRUSLSA-N 2 2 293.411 0.918 50 0 CCAALP C[C@H](C(=O)NCC[N@@H+]1CCC[C@@H](O)C1)n1cc[nH+]c1 ZINC000216178646 351939915 /nfs/dbraw/zinc/93/99/15/351939915.db2.gz SSSMBMSYVPSPKA-VXGBXAGGSA-N 2 2 266.345 0.017 50 0 CCAALP C[C@H](C(=O)NCC[N@H+]1CCC[C@@H](O)C1)n1cc[nH+]c1 ZINC000216178646 351939917 /nfs/dbraw/zinc/93/99/17/351939917.db2.gz SSSMBMSYVPSPKA-VXGBXAGGSA-N 2 2 266.345 0.017 50 0 CCAALP COCCn1c(C[NH+]2CCCC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244716117 352311919 /nfs/dbraw/zinc/31/19/19/352311919.db2.gz LIUCSXXJCXEVCJ-TXEJJXNPSA-N 2 2 279.388 0.725 50 0 CCAALP Nc1nc(N2CCC(CO)CC2)cc([C@H]2C[C@@H]([NH3+])C2)[nH+]1 ZINC000244773972 352313142 /nfs/dbraw/zinc/31/31/42/352313142.db2.gz PJSKXWVUJFZESP-PHIMTYICSA-N 2 2 277.372 0.472 50 0 CCAALP Cc1cccn2c(C[NH2+][C@H]3COC[C@H]3n3ccnn3)c[nH+]c12 ZINC000299746761 354044597 /nfs/dbraw/zinc/04/45/97/354044597.db2.gz ZQHFZUDCXVLBBO-UONOGXRCSA-N 2 2 298.350 0.964 50 0 CCAALP O=C(C[C@@H]1C[NH2+]CCO1)NCCc1cn2ccccc2[nH+]1 ZINC000299771549 354049314 /nfs/dbraw/zinc/04/93/14/354049314.db2.gz QQBMZCAXZWXBSH-CYBMUJFWSA-N 2 2 288.351 0.372 50 0 CCAALP CNC(=O)[C@@H]([NH2+]C1CC[NH+]([C@H]2CCOC2)CC1)C(C)C ZINC000656255890 412775003 /nfs/dbraw/zinc/77/50/03/412775003.db2.gz RITFGKZOECUDRR-KBPBESRZSA-N 2 2 283.416 0.600 50 0 CCAALP [NH3+]CC[NH2+]CC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000019367280 295234730 /nfs/dbraw/zinc/23/47/30/295234730.db2.gz RIOHIAXJKHZMEB-UHFFFAOYSA-N 2 2 251.374 0.620 50 0 CCAALP CC[N@H+](C[C@H]1CCC[NH2+]C1)[C@@H]1CCS(=O)(=O)C1 ZINC000226434453 285083273 /nfs/dbraw/zinc/08/32/73/285083273.db2.gz OCLDYOOVPYGQBX-NWDGAFQWSA-N 2 2 260.403 0.495 50 0 CCAALP CC[N@@H+](C[C@H]1CCC[NH2+]C1)[C@@H]1CCS(=O)(=O)C1 ZINC000226434453 285083275 /nfs/dbraw/zinc/08/32/75/285083275.db2.gz OCLDYOOVPYGQBX-NWDGAFQWSA-N 2 2 260.403 0.495 50 0 CCAALP C[C@H](C(N)=O)[N@@H+]1CCCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000068453494 388948779 /nfs/dbraw/zinc/94/87/79/388948779.db2.gz GGXKDZCOGHVBIN-LLVKDONJSA-N 2 2 287.367 0.949 50 0 CCAALP C[C@H](C(N)=O)[N@H+]1CCCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000068453494 388948783 /nfs/dbraw/zinc/94/87/83/388948783.db2.gz GGXKDZCOGHVBIN-LLVKDONJSA-N 2 2 287.367 0.949 50 0 CCAALP CC[N@@H+]1CCC[C@@](O)(C[NH+]2C[C@@H](C)O[C@@H](C)C2)C1 ZINC000046087900 411639272 /nfs/dbraw/zinc/63/92/72/411639272.db2.gz MUSALSZMBZNHGT-MJBXVCDLSA-N 2 2 256.390 0.942 50 0 CCAALP CC[N@H+]1CCC[C@@](O)(C[NH+]2C[C@@H](C)O[C@@H](C)C2)C1 ZINC000046087900 411639277 /nfs/dbraw/zinc/63/92/77/411639277.db2.gz MUSALSZMBZNHGT-MJBXVCDLSA-N 2 2 256.390 0.942 50 0 CCAALP CC[NH+]1CCC[C@@](O)(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)C1 ZINC000046087900 411639282 /nfs/dbraw/zinc/63/92/82/411639282.db2.gz MUSALSZMBZNHGT-MJBXVCDLSA-N 2 2 256.390 0.942 50 0 CCAALP CC[NH+]1CCC[C@@](O)(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)C1 ZINC000046087900 411639287 /nfs/dbraw/zinc/63/92/87/411639287.db2.gz MUSALSZMBZNHGT-MJBXVCDLSA-N 2 2 256.390 0.942 50 0 CCAALP Nc1nc(NCCc2c[nH]c[nH+]2)cc([C@H]2CCOC2)[nH+]1 ZINC000426372174 411818778 /nfs/dbraw/zinc/81/87/78/411818778.db2.gz GIJGUOWIIVQIGP-VIFPVBQESA-N 2 2 274.328 0.362 50 0 CCAALP Nc1nc(NCCc2c[nH+]c[nH]2)cc([C@H]2CCOC2)[nH+]1 ZINC000426372174 411818782 /nfs/dbraw/zinc/81/87/82/411818782.db2.gz GIJGUOWIIVQIGP-VIFPVBQESA-N 2 2 274.328 0.362 50 0 CCAALP OC[C@]12CCC[NH2+][C@@H]1CC[N@H+](CCn1cc(Cl)cn1)C2 ZINC000072173714 176333738 /nfs/dbraw/zinc/33/37/38/176333738.db2.gz JPYSOZLMCZAABE-ZIAGYGMSSA-N 2 2 298.818 0.973 50 0 CCAALP OC[C@]12CCC[NH2+][C@@H]1CC[N@@H+](CCn1cc(Cl)cn1)C2 ZINC000072173714 176333739 /nfs/dbraw/zinc/33/37/39/176333739.db2.gz JPYSOZLMCZAABE-ZIAGYGMSSA-N 2 2 298.818 0.973 50 0 CCAALP C[N@H+](CC(=O)N[C@@H]1CC[NH2+]C[C@H]1O)Cc1ccccc1F ZINC000077320084 177251582 /nfs/dbraw/zinc/25/15/82/177251582.db2.gz ZYEAZVRTMZIOGP-ZIAGYGMSSA-N 2 2 295.358 0.097 50 0 CCAALP C[N@@H+](CC(=O)N[C@@H]1CC[NH2+]C[C@H]1O)Cc1ccccc1F ZINC000077320084 177251585 /nfs/dbraw/zinc/25/15/85/177251585.db2.gz ZYEAZVRTMZIOGP-ZIAGYGMSSA-N 2 2 295.358 0.097 50 0 CCAALP [NH3+][C@H]1c2ccccc2C[C@@H]1NC(=O)c1cn2c(n1)C[NH2+]CC2 ZINC000072171097 295343993 /nfs/dbraw/zinc/34/39/93/295343993.db2.gz QTJWOKRVXGIIJR-WFASDCNBSA-N 2 2 297.362 0.341 50 0 CCAALP CCc1[nH+]ccn1CCC(=O)NCCc1[nH+]ccn1C ZINC000534660541 328339482 /nfs/dbraw/zinc/33/94/82/328339482.db2.gz UOBBLJRJIQSRMV-UHFFFAOYSA-N 2 2 275.356 0.928 50 0 CCAALP C[NH+]1CCN(C[C@@H]2CCCN(C(=O)CC3C[NH2+]C3)C2)CC1 ZINC000952985795 616243191 /nfs/dbraw/zinc/24/31/91/616243191.db2.gz HIERKMUXLLPCMA-AWEZNQCLSA-N 2 2 294.443 0.082 50 0 CCAALP OCC[NH+]1CCC(CNc2cc[nH+]cc2F)CC1 ZINC000828759850 821829537 /nfs/dbraw/zinc/82/95/37/821829537.db2.gz FTLCRHNHGMLIFI-UHFFFAOYSA-N 2 2 253.321 0.759 50 0 CCAALP Cc1n[nH]c(C)c1C[NH2+]C[C@H](O)C[NH+]1CCCCC1 ZINC000065549590 348721360 /nfs/dbraw/zinc/72/13/60/348721360.db2.gz DRKWCLURIDBWFD-ZDUSSCGKSA-N 2 2 266.389 0.963 50 0 CCAALP C[C@H](C(=O)N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1)n1cc[nH+]c1 ZINC000076052946 349066650 /nfs/dbraw/zinc/06/66/50/349066650.db2.gz UDJKTZWZCAKUHU-MGPQQGTHSA-N 2 2 292.383 0.623 50 0 CCAALP CN(C)c1ccc(C[NH+]2CCN([C@H]3CC[NH2+]C3)CC2)cn1 ZINC000215135595 351934697 /nfs/dbraw/zinc/93/46/97/351934697.db2.gz KSZFJSJEUFHADB-HNNXBMFYSA-N 2 2 289.427 0.627 50 0 CCAALP Cc1[nH]c(C[N@@H+]2CC[C@H]3OCc4cnnn4[C@H]3C2)c[nH+]1 ZINC000299789656 354052563 /nfs/dbraw/zinc/05/25/63/354052563.db2.gz ZHBGMOGSYHDJHY-QWHCGFSZSA-N 2 2 274.328 0.655 50 0 CCAALP Cc1[nH]c(C[N@H+]2CC[C@H]3OCc4cnnn4[C@H]3C2)c[nH+]1 ZINC000299789656 354052566 /nfs/dbraw/zinc/05/25/66/354052566.db2.gz ZHBGMOGSYHDJHY-QWHCGFSZSA-N 2 2 274.328 0.655 50 0 CCAALP O=C(C[C@H]1CC[NH2+]C1)NCc1cn2ccccc2[nH+]1 ZINC000427323555 235358967 /nfs/dbraw/zinc/35/89/67/235358967.db2.gz XZLONOVQMSCBKE-LLVKDONJSA-N 2 2 258.325 0.950 50 0 CCAALP CCn1cc(C[N@H+](C)C[C@]2(O)CCC[NH+](C)C2)cn1 ZINC000041123517 388862044 /nfs/dbraw/zinc/86/20/44/388862044.db2.gz FAPOWPQBTVBJFP-AWEZNQCLSA-N 2 2 266.389 0.792 50 0 CCAALP CCn1cc(C[N@@H+](C)C[C@]2(O)CCC[NH+](C)C2)cn1 ZINC000041123517 388862045 /nfs/dbraw/zinc/86/20/45/388862045.db2.gz FAPOWPQBTVBJFP-AWEZNQCLSA-N 2 2 266.389 0.792 50 0 CCAALP CCn1cc(C[NH+](C)C[C@]2(O)CCC[N@H+](C)C2)cn1 ZINC000041123517 388862048 /nfs/dbraw/zinc/86/20/48/388862048.db2.gz FAPOWPQBTVBJFP-AWEZNQCLSA-N 2 2 266.389 0.792 50 0 CCAALP CCn1cc(C[NH+](C)C[C@]2(O)CCC[N@@H+](C)C2)cn1 ZINC000041123517 388862051 /nfs/dbraw/zinc/86/20/51/388862051.db2.gz FAPOWPQBTVBJFP-AWEZNQCLSA-N 2 2 266.389 0.792 50 0 CCAALP CC(C)[N@H+](C)CC(=O)N1CCN(C2=[NH+]C[C@H](C)S2)CC1 ZINC000073118169 388973868 /nfs/dbraw/zinc/97/38/68/388973868.db2.gz ZQXCQLMICABQHH-LBPRGKRZSA-N 2 2 298.456 0.962 50 0 CCAALP CC(C)[N@@H+](C)CC(=O)N1CCN(C2=[NH+]C[C@H](C)S2)CC1 ZINC000073118169 388973873 /nfs/dbraw/zinc/97/38/73/388973873.db2.gz ZQXCQLMICABQHH-LBPRGKRZSA-N 2 2 298.456 0.962 50 0 CCAALP C[N@@H+]1CCO[C@H]2CN(CCC[NH+]3CCCCC3)C[C@@H]21 ZINC000097103404 389067411 /nfs/dbraw/zinc/06/74/11/389067411.db2.gz OAMIZOBROSSKDV-GJZGRUSLSA-N 2 2 267.417 0.877 50 0 CCAALP C[N@H+]1CCO[C@H]2CN(CCC[NH+]3CCCCC3)C[C@@H]21 ZINC000097103404 389067415 /nfs/dbraw/zinc/06/74/15/389067415.db2.gz OAMIZOBROSSKDV-GJZGRUSLSA-N 2 2 267.417 0.877 50 0 CCAALP CN1CCO[C@H]2C[N@H+](CCC[NH+]3CCCCC3)C[C@@H]21 ZINC000097103404 389067418 /nfs/dbraw/zinc/06/74/18/389067418.db2.gz OAMIZOBROSSKDV-GJZGRUSLSA-N 2 2 267.417 0.877 50 0 CCAALP CN1CCO[C@H]2C[N@@H+](CCC[NH+]3CCCCC3)C[C@@H]21 ZINC000097103404 389067421 /nfs/dbraw/zinc/06/74/21/389067421.db2.gz OAMIZOBROSSKDV-GJZGRUSLSA-N 2 2 267.417 0.877 50 0 CCAALP C[C@H](Cn1cccn1)[NH2+]C[C@@H](O)C[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000106666494 389093552 /nfs/dbraw/zinc/09/35/52/389093552.db2.gz OMFURVZQMZMTDF-APIJFGDWSA-N 2 2 296.415 0.331 50 0 CCAALP C[C@H](Cn1cccn1)[NH2+]C[C@@H](O)C[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000106666494 389093554 /nfs/dbraw/zinc/09/35/54/389093554.db2.gz OMFURVZQMZMTDF-APIJFGDWSA-N 2 2 296.415 0.331 50 0 CCAALP Nc1nc(NCCn2cccn2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000220078798 389138721 /nfs/dbraw/zinc/13/87/21/389138721.db2.gz UUHVVUZSAGGREB-UHFFFAOYSA-N 2 2 273.344 0.572 50 0 CCAALP CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]([NH3+])[C@@H]1[NH3+] ZINC000230096570 389157297 /nfs/dbraw/zinc/15/72/97/389157297.db2.gz AIOJNMKYPYMIQY-GUDWOMEESA-N 2 2 280.324 0.127 50 0 CCAALP CCOC(=O)N1CCC([NH2+][C@H]2C[NH2+]C[C@@H]2OC)CC1 ZINC000426412719 389665577 /nfs/dbraw/zinc/66/55/77/389665577.db2.gz OKANOMUTSZUECO-RYUDHWBXSA-N 2 2 271.361 0.184 50 0 CCAALP O[C@@]1(C[NH2+]Cc2cnn(Cc3ccccc3)c2)CC[NH2+]C1 ZINC000077376588 177260860 /nfs/dbraw/zinc/26/08/60/177260860.db2.gz SUBWHNWCHPBURO-INIZCTEOSA-N 2 2 286.379 0.745 50 0 CCAALP O[C@]12CC[NH2+]C[C@H]1C[N@H+](CCCn1cc[nH+]c1)CC2 ZINC000091626392 544527740 /nfs/dbraw/zinc/52/77/40/544527740.db2.gz UQPZIXCOPIQHCY-KBPBESRZSA-N 3 2 264.373 0.320 50 0 CCAALP O[C@]12CC[NH2+]C[C@H]1C[N@@H+](CCCn1cc[nH+]c1)CC2 ZINC000091626392 544527744 /nfs/dbraw/zinc/52/77/44/544527744.db2.gz UQPZIXCOPIQHCY-KBPBESRZSA-N 3 2 264.373 0.320 50 0 CCAALP C[C@H]([NH3+])C(=O)N1CCC[C@@H](Cc2[nH+]ccn2C)C1 ZINC000157534740 524817510 /nfs/dbraw/zinc/81/75/10/524817510.db2.gz DWEJJUOJGUACOD-QWRGUYRKSA-N 2 2 250.346 0.548 50 0 CCAALP CC(C)c1[nH+]c2c(n1C)CCN(C[C@]1(O)CC[NH2+]C1)C2 ZINC000952876952 841581887 /nfs/dbraw/zinc/58/18/87/841581887.db2.gz IXZHUTXKUDMGFT-HNNXBMFYSA-N 2 2 278.400 0.626 50 0 CCAALP C[C@]1(C[N@@H+]2CCO[C@@H](Cn3cccn3)C2)CC[NH2+]C1 ZINC000261979074 137026852 /nfs/dbraw/zinc/02/68/52/137026852.db2.gz JBOAEILGLMLVTP-KGLIPLIRSA-N 2 2 264.373 0.584 50 0 CCAALP C[C@]1(C[N@H+]2CCO[C@@H](Cn3cccn3)C2)CC[NH2+]C1 ZINC000261979074 137026853 /nfs/dbraw/zinc/02/68/53/137026853.db2.gz JBOAEILGLMLVTP-KGLIPLIRSA-N 2 2 264.373 0.584 50 0 CCAALP Cc1nn(C)c(N(C)C)c1C[NH2+]C[C@@H](O)C[NH+]1CCCC1 ZINC000065474699 348718490 /nfs/dbraw/zinc/71/84/90/348718490.db2.gz MKIIVKYRYHWOJN-CYBMUJFWSA-N 2 2 295.431 0.341 50 0 CCAALP CN1CC[C@]2(CN(Cc3[nH]cc[nH+]3)CC[N@@H+]2C)CCC1=O ZINC000091738346 180244330 /nfs/dbraw/zinc/24/43/30/180244330.db2.gz WKGUTGXTRZZGEH-HNNXBMFYSA-N 2 2 291.399 0.538 50 0 CCAALP CN1CC[C@]2(CN(Cc3[nH]cc[nH+]3)CC[N@H+]2C)CCC1=O ZINC000091738346 180244335 /nfs/dbraw/zinc/24/43/35/180244335.db2.gz WKGUTGXTRZZGEH-HNNXBMFYSA-N 2 2 291.399 0.538 50 0 CCAALP CN(C)c1ccc(C[N@@H+]2C[C@H](CO)[C@H](C[NH+](C)C)C2)cn1 ZINC000091893621 180282300 /nfs/dbraw/zinc/28/23/00/180282300.db2.gz PULHXDFQIBKYLP-HUUCEWRRSA-N 2 2 292.427 0.750 50 0 CCAALP CN(C)c1ccc(C[N@H+]2C[C@H](CO)[C@H](C[NH+](C)C)C2)cn1 ZINC000091893621 180282302 /nfs/dbraw/zinc/28/23/02/180282302.db2.gz PULHXDFQIBKYLP-HUUCEWRRSA-N 2 2 292.427 0.750 50 0 CCAALP CC[C@H]1CN(Cc2[nH+]ccn2C)CC[N@@H+]1C[C@H](C)O ZINC000106929213 186153132 /nfs/dbraw/zinc/15/31/32/186153132.db2.gz KROZNHSGVHKGSN-STQMWFEESA-N 2 2 266.389 0.697 50 0 CCAALP CC[C@H]1CN(Cc2[nH+]ccn2C)CC[N@H+]1C[C@H](C)O ZINC000106929213 186153134 /nfs/dbraw/zinc/15/31/34/186153134.db2.gz KROZNHSGVHKGSN-STQMWFEESA-N 2 2 266.389 0.697 50 0 CCAALP COCCn1cc[nH+]c1CN1CC[C@@H]([NH+](C)C)C1 ZINC000214986951 351933730 /nfs/dbraw/zinc/93/37/30/351933730.db2.gz NNOWOUOZWMNOFW-GFCCVEGCSA-N 2 2 252.362 0.665 50 0 CCAALP CN(CC[NH+](C)C)c1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000223349564 351986868 /nfs/dbraw/zinc/98/68/68/351986868.db2.gz AORQERGBCMGMOF-UHFFFAOYSA-N 3 2 264.377 0.261 50 0 CCAALP O=C([C@H]1C[NH2+]CCO1)N1CCC(Oc2cc[nH+]cc2)CC1 ZINC000299789294 354052860 /nfs/dbraw/zinc/05/28/60/354052860.db2.gz ZOYNKZBDKKNLED-CQSZACIVSA-N 2 2 291.351 0.440 50 0 CCAALP O=C(C[C@@H]1CC[NH2+]C1)NCc1cn2ccccc2[nH+]1 ZINC000427323558 235359057 /nfs/dbraw/zinc/35/90/57/235359057.db2.gz XZLONOVQMSCBKE-NSHDSACASA-N 2 2 258.325 0.950 50 0 CCAALP C[NH+]1CCN(C(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)CC1 ZINC000011754565 388773731 /nfs/dbraw/zinc/77/37/31/388773731.db2.gz CXSXUULWCXTHMO-AWEZNQCLSA-N 2 2 286.379 0.812 50 0 CCAALP CCC(=O)NCCNc1cc(-n2cc[nH+]c2C)nc[nH+]1 ZINC000072436852 388963983 /nfs/dbraw/zinc/96/39/83/388963983.db2.gz WKODUFDBTBIRKO-UHFFFAOYSA-N 2 2 274.328 0.909 50 0 CCAALP CC(=O)NCCNc1cc(-n2c[nH+]c(C)c2C)nc[nH+]1 ZINC000072446714 388964583 /nfs/dbraw/zinc/96/45/83/388964583.db2.gz VADZOVMMNZEWLR-UHFFFAOYSA-N 2 2 274.328 0.827 50 0 CCAALP C[N@@H+]1CCc2ncnc(N3CC[NH+](CC4CC4)CC3)c2C1 ZINC000065502583 388943086 /nfs/dbraw/zinc/94/30/86/388943086.db2.gz ZLEIPBXJGFTFGF-UHFFFAOYSA-N 2 2 287.411 0.997 50 0 CCAALP C[N@H+]1CCc2ncnc(N3CC[NH+](CC4CC4)CC3)c2C1 ZINC000065502583 388943089 /nfs/dbraw/zinc/94/30/89/388943089.db2.gz ZLEIPBXJGFTFGF-UHFFFAOYSA-N 2 2 287.411 0.997 50 0 CCAALP CN(CCCc1[nH+]ccn1C)C(=O)C[NH+]1CCCC1 ZINC000220143216 389139266 /nfs/dbraw/zinc/13/92/66/389139266.db2.gz KWCHYNBXXFWXLI-UHFFFAOYSA-N 2 2 264.373 0.907 50 0 CCAALP CCc1[nH+]ccn1CC[N@@H+]1CCO[C@@H](CC[NH3+])C1 ZINC000243893553 389203787 /nfs/dbraw/zinc/20/37/87/389203787.db2.gz ASAPWMIHMJNPBY-LBPRGKRZSA-N 3 2 252.362 0.495 50 0 CCAALP CCc1[nH+]ccn1CC[N@H+]1CCO[C@@H](CC[NH3+])C1 ZINC000243893553 389203791 /nfs/dbraw/zinc/20/37/91/389203791.db2.gz ASAPWMIHMJNPBY-LBPRGKRZSA-N 3 2 252.362 0.495 50 0 CCAALP O=C(N1CCc2[nH+]c[nH]c2C12CC[NH2+]CC2)C(F)(F)F ZINC000334163903 389457125 /nfs/dbraw/zinc/45/71/25/389457125.db2.gz XBMSMEOOYCYCGA-UHFFFAOYSA-N 2 2 288.273 0.935 50 0 CCAALP Cc1[nH+]c(N)nc(N[C@H]2COC[C@@H]2[NH+]2CCCC2)c1Cl ZINC000584892328 411833961 /nfs/dbraw/zinc/83/39/61/411833961.db2.gz UNFCLOKRZHKSRN-UWVGGRQHSA-N 2 2 297.790 0.718 50 0 CCAALP Cc1[nH+]c(N)nc(NCC[NH+]2CCC(CO)CC2)c1Cl ZINC000584895808 411834606 /nfs/dbraw/zinc/83/46/06/411834606.db2.gz AKFFXEICLBOKNX-UHFFFAOYSA-N 2 2 299.806 0.559 50 0 CCAALP O=C(C[N@@H+]1C[C@@H]2CC[C@H]1C2)N1CCn2c[nH+]cc2C1 ZINC000072169539 176332365 /nfs/dbraw/zinc/33/23/65/176332365.db2.gz LOBXHPRAFOCYIF-NEPJUHHUSA-N 2 2 260.341 0.710 50 0 CCAALP O=C(C[N@H+]1C[C@@H]2CC[C@H]1C2)N1CCn2c[nH+]cc2C1 ZINC000072169539 176332366 /nfs/dbraw/zinc/33/23/66/176332366.db2.gz LOBXHPRAFOCYIF-NEPJUHHUSA-N 2 2 260.341 0.710 50 0 CCAALP C[N@@H+]1CCN(C(=O)C2([NH3+])CC2)C[C@@H]1c1ccccc1 ZINC000071767901 277088325 /nfs/dbraw/zinc/08/83/25/277088325.db2.gz GGQJCPLMIVXCAG-CYBMUJFWSA-N 2 2 259.353 0.993 50 0 CCAALP C[N@H+]1CCN(C(=O)C2([NH3+])CC2)C[C@@H]1c1ccccc1 ZINC000071767901 277088327 /nfs/dbraw/zinc/08/83/27/277088327.db2.gz GGQJCPLMIVXCAG-CYBMUJFWSA-N 2 2 259.353 0.993 50 0 CCAALP Cn1cc[nH+]c1C[C@@H]1CCCN(C(=O)[C@H]2CCC[NH2+]2)C1 ZINC000237889569 279374966 /nfs/dbraw/zinc/37/49/66/279374966.db2.gz ICLNZPMVDAVJDJ-QWHCGFSZSA-N 2 2 276.384 0.953 50 0 CCAALP C[C@H](C[S@](C)=O)[NH2+]Cc1c[nH+]c(N(C)C)n1C ZINC000168787274 289741929 /nfs/dbraw/zinc/74/19/29/289741929.db2.gz JOGFADDMOWEJRF-VVVCHXIZSA-N 2 2 258.391 0.343 50 0 CCAALP Cc1nc(N2CCN3CC[N@@H+](C)C[C@H]3C2)c(C)c(C)[nH+]1 ZINC000107670508 293227008 /nfs/dbraw/zinc/22/70/08/293227008.db2.gz PDAGTAXHIKHDOX-AWEZNQCLSA-N 2 2 275.400 0.838 50 0 CCAALP Cc1nc(N2CCN3CC[N@H+](C)C[C@H]3C2)c(C)c(C)[nH+]1 ZINC000107670508 293227010 /nfs/dbraw/zinc/22/70/10/293227010.db2.gz PDAGTAXHIKHDOX-AWEZNQCLSA-N 2 2 275.400 0.838 50 0 CCAALP [NH3+]C[C@H]1CN(C(=O)c2cccc(-c3[nH]cc[nH+]3)c2)CCO1 ZINC000534666254 328345425 /nfs/dbraw/zinc/34/54/25/328345425.db2.gz BYVLTBHRUJXHHO-ZDUSSCGKSA-N 2 2 286.335 0.876 50 0 CCAALP CN(CC[NH+]1CCOCC1)c1cc[nH+]c(CO)c1 ZINC000828837281 616090419 /nfs/dbraw/zinc/09/04/19/616090419.db2.gz WDCXQYQDAJDPJT-UHFFFAOYSA-N 2 2 251.330 0.342 50 0 CCAALP Cc1cccc(N2CC[NH+](C[C@@]3(O)CC[NH2+]C3)CC2)c1 ZINC000694135305 811349785 /nfs/dbraw/zinc/34/97/85/811349785.db2.gz OKROROKCLULMSK-MRXNPFEDSA-N 2 2 275.396 0.841 50 0 CCAALP C[C@@H](c1ncnn1-c1cc[nH+]cc1)N1CC[NH+](C)CC1 ZINC000822279841 821477552 /nfs/dbraw/zinc/47/75/52/821477552.db2.gz YEHTYDXEWPMVGZ-LBPRGKRZSA-N 2 2 272.356 0.971 50 0 CCAALP C[C@H]1CN(C(=O)C[N@H+](C)CCCn2cc[nH+]c2)C[C@H](C)O1 ZINC000095977333 185051986 /nfs/dbraw/zinc/05/19/86/185051986.db2.gz HJQUWLSHHRYQOP-KBPBESRZSA-N 2 2 294.399 0.841 50 0 CCAALP C[C@H]1CN(C(=O)C[N@@H+](C)CCCn2cc[nH+]c2)C[C@H](C)O1 ZINC000095977333 185051987 /nfs/dbraw/zinc/05/19/87/185051987.db2.gz HJQUWLSHHRYQOP-KBPBESRZSA-N 2 2 294.399 0.841 50 0 CCAALP CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]([NH3+])[C@H]1[NH3+] ZINC000019798838 348071062 /nfs/dbraw/zinc/07/10/62/348071062.db2.gz AIOJNMKYPYMIQY-FAYOZSNISA-N 2 2 280.324 0.127 50 0 CCAALP CCC(CC)C(=O)N1CC[NH+]=C1N1CC[NH+](C)CC1 ZINC000064677754 348703542 /nfs/dbraw/zinc/70/35/42/348703542.db2.gz NYSOUROCEBAJPF-UHFFFAOYSA-N 2 2 266.389 0.868 50 0 CCAALP CCc1ccccc1OC1CN(C(=O)[C@@H]2C[C@@H]([NH3+])C[NH2+]2)C1 ZINC000067725744 348783382 /nfs/dbraw/zinc/78/33/82/348783382.db2.gz RJDLERVQTGMLMX-OCCSQVGLSA-N 2 2 289.379 0.528 50 0 CCAALP CC(C)CNC(=O)C[NH+]1CCN(c2[nH+]ccn2C)CC1 ZINC000089840241 349409211 /nfs/dbraw/zinc/40/92/11/349409211.db2.gz CSLHQKFXRRENSK-UHFFFAOYSA-N 2 2 279.388 0.314 50 0 CCAALP C[NH+]1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000222449590 351982708 /nfs/dbraw/zinc/98/27/08/351982708.db2.gz QYUJVVZSETTXFH-UHFFFAOYSA-N 3 2 262.361 0.015 50 0 CCAALP Nc1nc(NCc2ccc[nH+]c2N)cc([C@H]2C[C@@H](O)C2)[nH+]1 ZINC000244899693 352315476 /nfs/dbraw/zinc/31/54/76/352315476.db2.gz ZOEYUHVGJPLFMW-AOOOYVTPSA-N 2 2 286.339 0.886 50 0 CCAALP Cc1cc(N2CCO[C@H](C[N@@H+](C)CC(N)=O)C2)cc[nH+]1 ZINC000241588312 352305874 /nfs/dbraw/zinc/30/58/74/352305874.db2.gz PBWLBELLEMTNLG-CYBMUJFWSA-N 2 2 278.356 0.012 50 0 CCAALP Cc1cc(N2CCO[C@H](C[N@H+](C)CC(N)=O)C2)cc[nH+]1 ZINC000241588312 352305876 /nfs/dbraw/zinc/30/58/76/352305876.db2.gz PBWLBELLEMTNLG-CYBMUJFWSA-N 2 2 278.356 0.012 50 0 CCAALP C[N@@H+]1CCCNC(=O)C12CC[NH+]([C@@H]1CCSC1)CC2 ZINC000584887702 359228292 /nfs/dbraw/zinc/22/82/92/359228292.db2.gz XTAVMUZAHSBCKW-GFCCVEGCSA-N 2 2 283.441 0.778 50 0 CCAALP C[N@H+]1CCCNC(=O)C12CC[NH+]([C@@H]1CCSC1)CC2 ZINC000584887702 359228295 /nfs/dbraw/zinc/22/82/95/359228295.db2.gz XTAVMUZAHSBCKW-GFCCVEGCSA-N 2 2 283.441 0.778 50 0 CCAALP O=C(C[C@H]1COCC[NH2+]1)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000072478951 388965834 /nfs/dbraw/zinc/96/58/34/388965834.db2.gz LFMMIYDUCQRGRY-LBPRGKRZSA-N 2 2 278.356 0.494 50 0 CCAALP CCC[N@@H+]1CCCN(C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000096411857 389060038 /nfs/dbraw/zinc/06/00/38/389060038.db2.gz UGCKMOHZXGSUTF-UHFFFAOYSA-N 2 2 298.431 0.446 50 0 CCAALP CCC[N@H+]1CCCN(C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000096411857 389060039 /nfs/dbraw/zinc/06/00/39/389060039.db2.gz UGCKMOHZXGSUTF-UHFFFAOYSA-N 2 2 298.431 0.446 50 0 CCAALP C[C@H](CS(C)(=O)=O)[N@H+]1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000426478184 389668569 /nfs/dbraw/zinc/66/85/69/389668569.db2.gz VWHOAMXNSICTGT-ZIQFBCGOSA-N 2 2 258.387 0.102 50 0 CCAALP C[C@H](CS(C)(=O)=O)[N@@H+]1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000426478184 389668572 /nfs/dbraw/zinc/66/85/72/389668572.db2.gz VWHOAMXNSICTGT-ZIQFBCGOSA-N 2 2 258.387 0.102 50 0 CCAALP C[NH+](C)C[C@]1(O)CCC[N@H+](Cc2cccnc2N)C1 ZINC000072407304 176397841 /nfs/dbraw/zinc/39/78/41/176397841.db2.gz MGBSCHDMTKEGQT-CQSZACIVSA-N 2 2 264.373 0.552 50 0 CCAALP C[NH+](C)C[C@]1(O)CCC[N@@H+](Cc2cccnc2N)C1 ZINC000072407304 176397843 /nfs/dbraw/zinc/39/78/43/176397843.db2.gz MGBSCHDMTKEGQT-CQSZACIVSA-N 2 2 264.373 0.552 50 0 CCAALP Cc1nc(CN2CC[NH+](C[C@@]3(O)CC[NH2+]C3)CC2)cs1 ZINC000077486046 177273678 /nfs/dbraw/zinc/27/36/78/177273678.db2.gz VXQWAFKLHFMTNG-CQSZACIVSA-N 2 2 296.440 0.294 50 0 CCAALP C[N@@H+]1CCN2CCN(c3[nH+]cnc4[nH]ccc43)C[C@H]2C1 ZINC000244811700 277115779 /nfs/dbraw/zinc/11/57/79/277115779.db2.gz SJOAVXVJDPRKQL-LLVKDONJSA-N 2 2 272.356 0.394 50 0 CCAALP C[N@H+]1CCN2CCN(c3[nH+]cnc4[nH]ccc43)C[C@H]2C1 ZINC000244811700 277115781 /nfs/dbraw/zinc/11/57/81/277115781.db2.gz SJOAVXVJDPRKQL-LLVKDONJSA-N 2 2 272.356 0.394 50 0 CCAALP CCOC(=O)N1CC[C@H]([NH2+]CCc2[nH]cc[nH+]2)C1 ZINC000534649168 328343633 /nfs/dbraw/zinc/34/36/33/328343633.db2.gz FKIMHBTXGBCORI-JTQLQIEISA-N 2 2 252.318 0.773 50 0 CCAALP CC1(C)C[N@H+](CCNC(=O)[C@@H]2[NH2+]CC23CCCC3)CCO1 ZINC000888101518 614655284 /nfs/dbraw/zinc/65/52/84/614655284.db2.gz GCRSLHKNKHTKNA-ZDUSSCGKSA-N 2 2 295.427 0.746 50 0 CCAALP CC1(C)C[N@@H+](CCNC(=O)[C@@H]2[NH2+]CC23CCCC3)CCO1 ZINC000888101518 614655288 /nfs/dbraw/zinc/65/52/88/614655288.db2.gz GCRSLHKNKHTKNA-ZDUSSCGKSA-N 2 2 295.427 0.746 50 0 CCAALP C[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccsc3)C[C@H]2O)CC1 ZINC000023373617 623425333 /nfs/dbraw/zinc/42/53/33/623425333.db2.gz DNRQOBIMJWOUBW-HUUCEWRRSA-N 2 2 295.452 0.931 50 0 CCAALP C[NH+]1CCN([C@@H]2CC[N@@H+](Cc3ccsc3)C[C@H]2O)CC1 ZINC000023373617 623425337 /nfs/dbraw/zinc/42/53/37/623425337.db2.gz DNRQOBIMJWOUBW-HUUCEWRRSA-N 2 2 295.452 0.931 50 0 CCAALP Cc1cccc(N2CC[NH+](C[C@]3(O)CC[NH2+]C3)CC2)c1 ZINC000694135303 811349452 /nfs/dbraw/zinc/34/94/52/811349452.db2.gz OKROROKCLULMSK-INIZCTEOSA-N 2 2 275.396 0.841 50 0 CCAALP CC(C)(C(=O)NCCc1[nH]cc[nH+]1)[NH+]1CCCC1 ZINC000426405774 812791140 /nfs/dbraw/zinc/79/11/40/812791140.db2.gz STDIILSZFMIPAX-UHFFFAOYSA-N 2 2 250.346 0.943 50 0 CCAALP Nc1cc(N2CC[N@H+](Cc3ccccc3)C[C@@H](O)C2)nc[nH+]1 ZINC000095530204 185005167 /nfs/dbraw/zinc/00/51/67/185005167.db2.gz NAJUSJMTIFHUMZ-CQSZACIVSA-N 2 2 299.378 0.742 50 0 CCAALP Nc1cc(N2CC[N@@H+](Cc3ccccc3)C[C@@H](O)C2)nc[nH+]1 ZINC000095530204 185005169 /nfs/dbraw/zinc/00/51/69/185005169.db2.gz NAJUSJMTIFHUMZ-CQSZACIVSA-N 2 2 299.378 0.742 50 0 CCAALP C[NH+](C)CC1CCN(C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000095350789 349602192 /nfs/dbraw/zinc/60/21/92/349602192.db2.gz COWWPIZUCXOROS-UHFFFAOYSA-N 2 2 298.431 0.302 50 0 CCAALP C[C@@H](C1CCN(c2cc(N)nc[nH+]2)CC1)[NH+]1CCOCC1 ZINC000095379152 349604849 /nfs/dbraw/zinc/60/48/49/349604849.db2.gz QDATZDSVHNUGGD-LBPRGKRZSA-N 2 2 291.399 0.996 50 0 CCAALP CCOc1ccc(C[NH+]2CCN([C@@H]3CC[NH2+]C3)CC2)cn1 ZINC000097797742 349648094 /nfs/dbraw/zinc/64/80/94/349648094.db2.gz NUKUNZHBSQADJY-OAHLLOKOSA-N 2 2 290.411 0.960 50 0 CCAALP O=C1CCC(c2ccc(N3CC[NH2+]CC3)cc2)=[NH+]N1 ZINC000039350576 348229298 /nfs/dbraw/zinc/22/92/98/348229298.db2.gz QFRGPWKEQFZCJO-UHFFFAOYSA-N 2 2 258.325 0.710 50 0 CCAALP OC1CCN(c2cc[nH+]c(NCCc3[nH]cc[nH+]3)n2)CC1 ZINC000065406416 348714216 /nfs/dbraw/zinc/71/42/16/348714216.db2.gz FVQUFMZSVQMXSV-UHFFFAOYSA-N 2 2 288.355 0.815 50 0 CCAALP CN(C)c1[nH+]cccc1CNC(=O)N1CCC[N@H+](C)CC1 ZINC000065423945 348715260 /nfs/dbraw/zinc/71/52/60/348715260.db2.gz CMOIHYIYTVGBII-UHFFFAOYSA-N 2 2 291.399 0.995 50 0 CCAALP CN(C)c1[nH+]cccc1CNC(=O)N1CCC[N@@H+](C)CC1 ZINC000065423945 348715263 /nfs/dbraw/zinc/71/52/63/348715263.db2.gz CMOIHYIYTVGBII-UHFFFAOYSA-N 2 2 291.399 0.995 50 0 CCAALP Cc1n[nH]c(C)c1CNc1nc(N)[nH+]c2c1CC[NH2+]CC2 ZINC000072418212 348922516 /nfs/dbraw/zinc/92/25/16/348922516.db2.gz DAUXITLCHDSUGV-UHFFFAOYSA-N 2 2 287.371 0.699 50 0 CCAALP Cc1cnn(CCC(=O)N[C@@H]2C[N@@H+](C)C[C@H]2C[NH+](C)C)c1 ZINC000169791029 350840490 /nfs/dbraw/zinc/84/04/90/350840490.db2.gz UBEXHHJLCGMSGJ-ZIAGYGMSSA-N 2 2 293.415 0.190 50 0 CCAALP Cc1cnn(CCC(=O)N[C@@H]2C[N@H+](C)C[C@H]2C[NH+](C)C)c1 ZINC000169791029 350840495 /nfs/dbraw/zinc/84/04/95/350840495.db2.gz UBEXHHJLCGMSGJ-ZIAGYGMSSA-N 2 2 293.415 0.190 50 0 CCAALP COC[C@@H]1CCC[N@@H+]1Cc1cc2n(n1)CC[NH2+]C2 ZINC000215160087 351934680 /nfs/dbraw/zinc/93/46/80/351934680.db2.gz RVEDYGQUUASQHG-LBPRGKRZSA-N 2 2 250.346 0.597 50 0 CCAALP COC[C@@H]1CCC[N@H+]1Cc1cc2n(n1)CC[NH2+]C2 ZINC000215160087 351934682 /nfs/dbraw/zinc/93/46/82/351934682.db2.gz RVEDYGQUUASQHG-LBPRGKRZSA-N 2 2 250.346 0.597 50 0 CCAALP [NH3+]C1CC(c2cc(NCC[NH+]3CCOCC3)ncn2)C1 ZINC000223361304 351986919 /nfs/dbraw/zinc/98/69/19/351986919.db2.gz OCPRBTSDUOYGEU-UHFFFAOYSA-N 2 2 277.372 0.425 50 0 CCAALP COCC[N@@H+]1CCC[C@H]1C[NH2+]Cc1cncn1C ZINC000237094980 352242903 /nfs/dbraw/zinc/24/29/03/352242903.db2.gz MKONZMJPGUTWOS-LBPRGKRZSA-N 2 2 252.362 0.621 50 0 CCAALP COCC[N@H+]1CCC[C@H]1C[NH2+]Cc1cncn1C ZINC000237094980 352242906 /nfs/dbraw/zinc/24/29/06/352242906.db2.gz MKONZMJPGUTWOS-LBPRGKRZSA-N 2 2 252.362 0.621 50 0 CCAALP [NH3+][C@@H]1CCC[C@@H](C(=O)N2CCC[C@H]2C[NH+]2CCOCC2)C1 ZINC000299753232 354046715 /nfs/dbraw/zinc/04/67/15/354046715.db2.gz XKEYODNAERMRHV-KFWWJZLASA-N 2 2 295.427 0.827 50 0 CCAALP C[N@@H+]1CCO[C@@H]2CN(CCC[NH+]3CCCCC3)C[C@H]21 ZINC000253370232 283013994 /nfs/dbraw/zinc/01/39/94/283013994.db2.gz OAMIZOBROSSKDV-HUUCEWRRSA-N 2 2 267.417 0.877 50 0 CCAALP C[N@H+]1CCO[C@@H]2CN(CCC[NH+]3CCCCC3)C[C@H]21 ZINC000253370232 283013996 /nfs/dbraw/zinc/01/39/96/283013996.db2.gz OAMIZOBROSSKDV-HUUCEWRRSA-N 2 2 267.417 0.877 50 0 CCAALP CN1CCO[C@@H]2C[N@H+](CCC[NH+]3CCCCC3)C[C@H]21 ZINC000253370232 283013997 /nfs/dbraw/zinc/01/39/97/283013997.db2.gz OAMIZOBROSSKDV-HUUCEWRRSA-N 2 2 267.417 0.877 50 0 CCAALP CN1CCO[C@@H]2C[N@@H+](CCC[NH+]3CCCCC3)C[C@H]21 ZINC000253370232 283013999 /nfs/dbraw/zinc/01/39/99/283013999.db2.gz OAMIZOBROSSKDV-HUUCEWRRSA-N 2 2 267.417 0.877 50 0 CCAALP CC[C@H](CNC(=O)N(C)CCn1cc[nH+]c1)[NH+](C)C ZINC000584895959 359237028 /nfs/dbraw/zinc/23/70/28/359237028.db2.gz KRJIHFVYKVGTDN-GFCCVEGCSA-N 2 2 267.377 0.865 50 0 CCAALP C[N@@H+]1CCc2ncnc(N3CC[NH+]4CCC[C@@H]4C3)c2C1 ZINC000065475034 388943404 /nfs/dbraw/zinc/94/34/04/388943404.db2.gz DXEKTKJRWFIRRR-GFCCVEGCSA-N 2 2 273.384 0.749 50 0 CCAALP C[N@H+]1CCc2ncnc(N3CC[NH+]4CCC[C@@H]4C3)c2C1 ZINC000065475034 388943408 /nfs/dbraw/zinc/94/34/08/388943408.db2.gz DXEKTKJRWFIRRR-GFCCVEGCSA-N 2 2 273.384 0.749 50 0 CCAALP C[NH+]1CCc2ncnc(N3CC[N@@H+]4CCC[C@@H]4C3)c2C1 ZINC000065475034 388943409 /nfs/dbraw/zinc/94/34/09/388943409.db2.gz DXEKTKJRWFIRRR-GFCCVEGCSA-N 2 2 273.384 0.749 50 0 CCAALP C[NH+]1CCc2ncnc(N3CC[N@H+]4CCC[C@@H]4C3)c2C1 ZINC000065475034 388943413 /nfs/dbraw/zinc/94/34/13/388943413.db2.gz DXEKTKJRWFIRRR-GFCCVEGCSA-N 2 2 273.384 0.749 50 0 CCAALP CC[C@@H](O)C[NH+]1CCN(c2cc(OC)cc[nH+]2)CC1 ZINC000075716894 388983971 /nfs/dbraw/zinc/98/39/71/388983971.db2.gz LHRNYAVIRXSCBE-GFCCVEGCSA-N 2 2 265.357 0.983 50 0 CCAALP O[C@@H]1C[NH2+]C[C@H]1[NH2+]C1CCN(c2ccc(F)c(F)c2)CC1 ZINC000426428382 389666869 /nfs/dbraw/zinc/66/68/69/389666869.db2.gz QNAPEJXWMPUIGI-HUUCEWRRSA-N 2 2 297.349 0.856 50 0 CCAALP C[NH+]1CCC(C)(C(=O)NCCc2[nH]cc[nH+]2)CC1 ZINC000426628204 389675061 /nfs/dbraw/zinc/67/50/61/389675061.db2.gz JTAUVIMDFMONSD-UHFFFAOYSA-N 2 2 250.346 0.800 50 0 CCAALP Cn1cc[nH+]c1CCNc1[nH+]cnc2c1cnn2C ZINC000040639711 174364075 /nfs/dbraw/zinc/36/40/75/174364075.db2.gz ZBURPHLLJIRLNK-UHFFFAOYSA-N 2 2 257.301 0.751 50 0 CCAALP CC[NH+]1CCC(CNC(=O)c2cncnc2)([NH+](C)C)CC1 ZINC000534649986 328336486 /nfs/dbraw/zinc/33/64/86/328336486.db2.gz VEGCUIFMIORDNP-UHFFFAOYSA-N 2 2 291.399 0.623 50 0 CCAALP CC[C@@H](NC(=O)C[N@H+](C)C1CC[NH2+]CC1)c1ccnn1C ZINC000534660503 328339411 /nfs/dbraw/zinc/33/94/11/328339411.db2.gz HGOQSYHBZWWYMV-CYBMUJFWSA-N 2 2 293.415 0.671 50 0 CCAALP CC[C@@H](NC(=O)C[N@@H+](C)C1CC[NH2+]CC1)c1ccnn1C ZINC000534660503 328339413 /nfs/dbraw/zinc/33/94/13/328339413.db2.gz HGOQSYHBZWWYMV-CYBMUJFWSA-N 2 2 293.415 0.671 50 0 CCAALP CCC[NH+]1CCN(c2cc(NC[C@H](C)O)[nH+]cn2)CC1 ZINC000298455452 528248805 /nfs/dbraw/zinc/24/88/05/528248805.db2.gz YJVFHPBZZQQQOV-LBPRGKRZSA-N 2 2 279.388 0.801 50 0 CCAALP CSCC(=O)NCC1([NH+](C)C)CC[NH+](C)CC1 ZINC000670460094 545236785 /nfs/dbraw/zinc/23/67/85/545236785.db2.gz YZABRCZNXHWFCK-UHFFFAOYSA-N 2 2 259.419 0.492 50 0 CCAALP O=C(CCCn1cc[nH+]c1)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000244719222 630843892 /nfs/dbraw/zinc/84/38/92/630843892.db2.gz LYXXTCUYONNMMK-KBPBESRZSA-N 2 2 292.383 0.643 50 0 CCAALP Cc1c[nH+]c(N2CCO[C@H](C[NH3+])C2)nc1N(C)C ZINC000032529690 816291671 /nfs/dbraw/zinc/29/16/71/816291671.db2.gz LXRJEMXJMUJLLL-SNVBAGLBSA-N 2 2 251.334 0.015 50 0 CCAALP COC(=O)N1CC[NH+](CCCn2cc[nH+]c2)CC1 ZINC000095987191 185055875 /nfs/dbraw/zinc/05/58/75/185055875.db2.gz PUHAWYALVCQWMM-UHFFFAOYSA-N 2 2 252.318 0.657 50 0 CCAALP CC[NH+]1CCN(C(=O)[C@H]([NH3+])Cc2ccccc2)CC1 ZINC000004204335 347991254 /nfs/dbraw/zinc/99/12/54/347991254.db2.gz JHRGPFIZYCKFGS-CQSZACIVSA-N 2 2 261.369 0.721 50 0 CCAALP [NH3+][C@H]1C[NH2+][C@H](C(=O)NCCCCc2ccccn2)C1 ZINC000067691274 348781807 /nfs/dbraw/zinc/78/18/07/348781807.db2.gz AOYYRKOGDZVJIG-YPMHNXCESA-N 2 2 262.357 0.210 50 0 CCAALP C[NH+]1CCN(Cc2noc(C3([NH3+])CCCC3)n2)CC1 ZINC000067770970 348784685 /nfs/dbraw/zinc/78/46/85/348784685.db2.gz AHNUGWFQICFQAV-UHFFFAOYSA-N 2 2 265.361 0.545 50 0 CCAALP C[C@H]([NH3+])[C@@H]1CC[C@H](C(=O)NCCCn2cc[nH+]c2)O1 ZINC000067870490 348788549 /nfs/dbraw/zinc/78/85/49/348788549.db2.gz MDBQNUPTEUAEHQ-SDDRHHMPSA-N 2 2 266.345 0.284 50 0 biogenic,in-vitro CCAALP CC(C)[C@@H](C(=O)N1CC[NH+](C[C@H](C)O)CC1)[NH+]1CCCC1 ZINC000069876105 348864303 /nfs/dbraw/zinc/86/43/03/348864303.db2.gz VFPXNEVFYQHSEG-GJZGRUSLSA-N 2 2 297.443 0.632 50 0 CCAALP O=C(C[N@@H+]1C[C@@H]2C[NH+]3CCCC[C@H]3[C@H]2C1)NCC1CC1 ZINC000075145912 349024240 /nfs/dbraw/zinc/02/42/40/349024240.db2.gz ZNYVFGSXNQNIIN-ILXRZTDVSA-N 2 2 277.412 0.929 50 0 CCAALP O=C(C[N@H+]1C[C@@H]2C[NH+]3CCCC[C@H]3[C@H]2C1)NCC1CC1 ZINC000075145912 349024242 /nfs/dbraw/zinc/02/42/42/349024242.db2.gz ZNYVFGSXNQNIIN-ILXRZTDVSA-N 2 2 277.412 0.929 50 0 CCAALP O=C(C[NH+]1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@H]2C1)NCC1CC1 ZINC000075145912 349024245 /nfs/dbraw/zinc/02/42/45/349024245.db2.gz ZNYVFGSXNQNIIN-ILXRZTDVSA-N 2 2 277.412 0.929 50 0 CCAALP O=C(C[NH+]1C[C@@H]2C[N@H+]3CCCC[C@H]3[C@H]2C1)NCC1CC1 ZINC000075145912 349024248 /nfs/dbraw/zinc/02/42/48/349024248.db2.gz ZNYVFGSXNQNIIN-ILXRZTDVSA-N 2 2 277.412 0.929 50 0 CCAALP C[C@@H]1CN(C(=O)CCn2cc[nH+]c2)C[C@@H]1[NH+]1CCOCC1 ZINC000076051778 349066628 /nfs/dbraw/zinc/06/66/28/349066628.db2.gz KPGHKVPSXLYXRC-KGLIPLIRSA-N 2 2 292.383 0.452 50 0 CCAALP Cc1c(C[N@@H+]2C[C@H](CO)[C@H](C[NH+](C)C)C2)cnn1C ZINC000092028531 180309416 /nfs/dbraw/zinc/30/94/16/180309416.db2.gz RHUOJFDPGHSAML-ZIAGYGMSSA-N 2 2 266.389 0.330 50 0 CCAALP Cc1c(C[N@H+]2C[C@H](CO)[C@H](C[NH+](C)C)C2)cnn1C ZINC000092028531 180309418 /nfs/dbraw/zinc/30/94/18/180309418.db2.gz RHUOJFDPGHSAML-ZIAGYGMSSA-N 2 2 266.389 0.330 50 0 CCAALP CC(C)n1cc[nH+]c1CN1C[C@H](O)[C@@H]([NH+](C)C)C1 ZINC000216439221 351942341 /nfs/dbraw/zinc/94/23/41/351942341.db2.gz GDVVDRWHNNYDJC-RYUDHWBXSA-N 2 2 252.362 0.571 50 0 CCAALP CN(Cc1cnccn1)c1cc([C@H]2C[C@@H]([NH3+])C2)[nH+]c(N)n1 ZINC000244795286 352312679 /nfs/dbraw/zinc/31/26/79/352312679.db2.gz RDHDTMGHQYKFFJ-AOOOYVTPSA-N 2 2 285.355 0.690 50 0 CCAALP CSCC[N@H+](C)Cc1nnc([C@H]2C[C@@H]([NH3+])C2)n1C ZINC000244795875 352313212 /nfs/dbraw/zinc/31/32/12/352313212.db2.gz ROYGSJYQRMOJJV-AOOOYVTPSA-N 2 2 269.418 0.815 50 0 CCAALP CSCC[N@@H+](C)Cc1nnc([C@H]2C[C@@H]([NH3+])C2)n1C ZINC000244795875 352313215 /nfs/dbraw/zinc/31/32/15/352313215.db2.gz ROYGSJYQRMOJJV-AOOOYVTPSA-N 2 2 269.418 0.815 50 0 CCAALP Cn1cc[nH+]c1CN1CCC[C@@](O)(C[NH+](C)C)C1 ZINC000072454244 388965107 /nfs/dbraw/zinc/96/51/07/388965107.db2.gz ZCONWDHYOPIHIO-CYBMUJFWSA-N 2 2 252.362 0.309 50 0 CCAALP Cc1[nH+]ccn1CCCC(=O)N1CC[NH+](C[C@@H](C)O)CC1 ZINC000071871391 176283833 /nfs/dbraw/zinc/28/38/33/176283833.db2.gz MRDNJNYLIWDSMY-CYBMUJFWSA-N 2 2 294.399 0.497 50 0 CCAALP c1c(C[NH+]2CCSCC2)nn2c1C[NH2+]CCC2 ZINC000072125507 176320751 /nfs/dbraw/zinc/32/07/51/176320751.db2.gz XUCKSNXCWJNXMP-UHFFFAOYSA-N 2 2 252.387 0.925 50 0 CCAALP C[C@@H]1C[C@H](NC2CC[NH+](CC(N)=O)CC2)C[N@@H+]1C1CC1 ZINC000095967227 278025065 /nfs/dbraw/zinc/02/50/65/278025065.db2.gz XWIBKYSKSZGUIF-YPMHNXCESA-N 2 2 280.416 0.151 50 0 CCAALP C[C@@H]1C[C@H](NC2CC[NH+](CC(N)=O)CC2)C[N@H+]1C1CC1 ZINC000095967227 278025067 /nfs/dbraw/zinc/02/50/67/278025067.db2.gz XWIBKYSKSZGUIF-YPMHNXCESA-N 2 2 280.416 0.151 50 0 CCAALP C[N@H+](CC(=O)N1CCOC2(CCCC2)C1)C1CC[NH2+]CC1 ZINC000534583228 328312582 /nfs/dbraw/zinc/31/25/82/328312582.db2.gz RDKCOPIUEOVNDL-UHFFFAOYSA-N 2 2 295.427 0.842 50 0 CCAALP C[N@@H+](CC(=O)N1CCOC2(CCCC2)C1)C1CC[NH2+]CC1 ZINC000534583228 328312583 /nfs/dbraw/zinc/31/25/83/328312583.db2.gz RDKCOPIUEOVNDL-UHFFFAOYSA-N 2 2 295.427 0.842 50 0 CCAALP CON(C)C(=O)CC[NH2+][C@@H]1CCC[C@@H]1n1cc[nH+]c1 ZINC000952995396 617017484 /nfs/dbraw/zinc/01/74/84/617017484.db2.gz KWWIMDBXYKQUJW-NEPJUHHUSA-N 2 2 266.345 0.976 50 0 CCAALP C[NH2+]C[C@H](O)C[N@H+](C)C[C@@H](O)COc1ccc(C)cc1C ZINC000022205840 624749336 /nfs/dbraw/zinc/74/93/36/624749336.db2.gz FSDQDNNSFMEJJO-LSDHHAIUSA-N 2 2 296.411 0.555 50 0 CCAALP C[NH2+]C[C@H](O)C[N@@H+](C)C[C@@H](O)COc1ccc(C)cc1C ZINC000022205840 624749338 /nfs/dbraw/zinc/74/93/38/624749338.db2.gz FSDQDNNSFMEJJO-LSDHHAIUSA-N 2 2 296.411 0.555 50 0 CCAALP C[C@@H]1CC[NH2+][C@H](C)[C@H]1NC(=O)/C=C\c1c[nH+]cn1C ZINC000888096672 631290417 /nfs/dbraw/zinc/29/04/17/631290417.db2.gz NYKOPPSRTWSQBF-YVAXLCTNSA-N 2 2 262.357 0.936 50 0 CCAALP C[C@](O)(C[NH3+])C[N@@H+]1C[C@@H](C[NH3+])[C@H](c2ccccc2)C1 ZINC000952878041 841582996 /nfs/dbraw/zinc/58/29/96/841582996.db2.gz XXUZFUOJGYLBGP-ILXRZTDVSA-N 3 2 263.385 0.370 50 0 CCAALP C[C@](O)(C[NH3+])C[N@H+]1C[C@@H](C[NH3+])[C@H](c2ccccc2)C1 ZINC000952878041 841583002 /nfs/dbraw/zinc/58/30/02/841583002.db2.gz XXUZFUOJGYLBGP-ILXRZTDVSA-N 3 2 263.385 0.370 50 0 CCAALP Cc1ccc(C)c(CC(=O)N2CC[N@@H+](C)C[C@@H]2C[NH3+])c1 ZINC000124345595 187133772 /nfs/dbraw/zinc/13/37/72/187133772.db2.gz ZWEDTTLBUBVQFJ-HNNXBMFYSA-N 2 2 275.396 0.947 50 0 CCAALP Cc1ccc(C)c(CC(=O)N2CC[N@H+](C)C[C@@H]2C[NH3+])c1 ZINC000124345595 187133773 /nfs/dbraw/zinc/13/37/73/187133773.db2.gz ZWEDTTLBUBVQFJ-HNNXBMFYSA-N 2 2 275.396 0.947 50 0 CCAALP O[C@H](CNc1cc[nH+]cc1Cl)C[NH+]1CCOCC1 ZINC000096482668 230380498 /nfs/dbraw/zinc/38/04/98/230380498.db2.gz JYNMZSXETUYYDK-SNVBAGLBSA-N 2 2 271.748 0.840 50 0 CCAALP C[C@@H]1C[N@@H+](CCC(=O)N2CCc3[nH+]c[nH]c3C2)C[C@H](C)O1 ZINC000096141573 185106673 /nfs/dbraw/zinc/10/66/73/185106673.db2.gz NTGOEQJGYMRSER-TXEJJXNPSA-N 2 2 292.383 0.794 50 0 CCAALP C[C@@H]1C[N@H+](CCC(=O)N2CCc3[nH+]c[nH]c3C2)C[C@H](C)O1 ZINC000096141573 185106675 /nfs/dbraw/zinc/10/66/75/185106675.db2.gz NTGOEQJGYMRSER-TXEJJXNPSA-N 2 2 292.383 0.794 50 0 CCAALP C[NH+]1CCN(c2cc(-c3cncc(N)c3)[nH+]c(N)n2)CC1 ZINC000097527914 349643727 /nfs/dbraw/zinc/64/37/27/349643727.db2.gz IRDMGSBKNWGGCB-UHFFFAOYSA-N 2 2 285.355 0.455 50 0 CCAALP CC(C)(C)NC(=O)CC[N@@H+]1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000078876613 349157152 /nfs/dbraw/zinc/15/71/52/349157152.db2.gz JBBSKRLKXKTRKB-AWEZNQCLSA-N 2 2 297.443 0.945 50 0 CCAALP CC(C)(C)NC(=O)CC[N@H+]1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000078876613 349157153 /nfs/dbraw/zinc/15/71/53/349157153.db2.gz JBBSKRLKXKTRKB-AWEZNQCLSA-N 2 2 297.443 0.945 50 0 CCAALP Cn1cc[nH+]c1[C@@H]1CCC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000082091847 349291119 /nfs/dbraw/zinc/29/11/19/349291119.db2.gz IIHJKTYHTHMVJN-CYBMUJFWSA-N 2 2 292.383 0.458 50 0 CCAALP Cn1cc[nH+]c1[C@@H]1CCC[N@@H+](CC(=O)N2CCOCC2)C1 ZINC000082091847 349291121 /nfs/dbraw/zinc/29/11/21/349291121.db2.gz IIHJKTYHTHMVJN-CYBMUJFWSA-N 2 2 292.383 0.458 50 0 CCAALP OC[C@H]1CN(Cc2[nH]cc[nH+]2)C[C@H]1C[NH+]1CCCCC1 ZINC000091951720 180291810 /nfs/dbraw/zinc/29/18/10/180291810.db2.gz NPLHBIQRRJRINP-ZIAGYGMSSA-N 2 2 278.400 0.936 50 0 CCAALP COC[C@H](O)C[NH+]1CCC(Nc2cc[nH+]c(C)n2)CC1 ZINC000132043251 350295073 /nfs/dbraw/zinc/29/50/73/350295073.db2.gz DHUQTOIZNSRWKO-CYBMUJFWSA-N 2 2 280.372 0.669 50 0 CCAALP C[NH+]1CCN(C(=O)C[NH2+][C@@H](CCO)C2CCCCC2)CC1 ZINC000183724045 351389140 /nfs/dbraw/zinc/38/91/40/351389140.db2.gz ZMTKPZRVGRAAGE-HNNXBMFYSA-N 2 2 297.443 0.681 50 0 CCAALP Nc1nc(NCC[NH+]2CCOCC2)cc([C@H]2C[C@@H]([NH3+])C2)n1 ZINC000244594115 352309704 /nfs/dbraw/zinc/30/97/04/352309704.db2.gz DGPSNXLFTJXYCC-PHIMTYICSA-N 2 2 292.387 0.008 50 0 CCAALP Cn1c(C[N@H+](C)CCn2cccn2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244853045 352314611 /nfs/dbraw/zinc/31/46/11/352314611.db2.gz VEFJQZNPVXNHNM-HAQNSBGRSA-N 2 2 289.387 0.348 50 0 CCAALP Cn1c(C[N@@H+](C)CCn2cccn2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244853045 352314617 /nfs/dbraw/zinc/31/46/17/352314617.db2.gz VEFJQZNPVXNHNM-HAQNSBGRSA-N 2 2 289.387 0.348 50 0 CCAALP C[C@H](O)C[NH2+]CC[NH2+]Cc1ccc(OCCO)cc1 ZINC000022937257 388798965 /nfs/dbraw/zinc/79/89/65/388798965.db2.gz HAOAAMGIMWEJFX-LBPRGKRZSA-N 2 2 268.357 0.118 50 0 CCAALP Cc1cc2n(n1)C[C@H](C[NH2+]C[C@@H]1CCC[N@H+]1C)CN2 ZINC000058299805 388935536 /nfs/dbraw/zinc/93/55/36/388935536.db2.gz YAWPFICLGQDROU-OLZOCXBDSA-N 2 2 263.389 0.917 50 0 CCAALP Cc1cc2n(n1)C[C@H](C[NH2+]C[C@@H]1CCC[N@@H+]1C)CN2 ZINC000058299805 388935538 /nfs/dbraw/zinc/93/55/38/388935538.db2.gz YAWPFICLGQDROU-OLZOCXBDSA-N 2 2 263.389 0.917 50 0 CCAALP CSc1ncc(C[NH2+]C[C@]2(O)CCC[NH2+]C2)n1C ZINC000072473841 388965092 /nfs/dbraw/zinc/96/50/92/388965092.db2.gz RMLDDKWHLZDOPO-LBPRGKRZSA-N 2 2 270.402 0.346 50 0 CCAALP Cc1[nH+]c2ccccc2n1CCNC(=O)[C@H]1C[NH2+]CCO1 ZINC000043800788 175107187 /nfs/dbraw/zinc/10/71/87/175107187.db2.gz CVNGXQQOUGDCMS-CQSZACIVSA-N 2 2 288.351 0.449 50 0 CCAALP CCCNc1ncc(C[N@@H+]2CC[C@@H]([NH3+])[C@@H](OC)C2)cn1 ZINC000071748472 176259103 /nfs/dbraw/zinc/25/91/03/176259103.db2.gz QFYILHWSKIBNHL-OLZOCXBDSA-N 2 2 279.388 0.847 50 0 CCAALP CCCNc1ncc(C[N@H+]2CC[C@@H]([NH3+])[C@@H](OC)C2)cn1 ZINC000071748472 176259104 /nfs/dbraw/zinc/25/91/04/176259104.db2.gz QFYILHWSKIBNHL-OLZOCXBDSA-N 2 2 279.388 0.847 50 0 CCAALP COc1coc(C[N@H+]2C[C@H]3CC[C@@H](C2)[C@@H]3[NH3+])cc1=O ZINC000534578289 328310884 /nfs/dbraw/zinc/31/08/84/328310884.db2.gz BRVNKHWWKPSHEC-WDAIWFPHSA-N 2 2 264.325 0.818 50 0 CCAALP COc1coc(C[N@@H+]2C[C@H]3CC[C@@H](C2)[C@@H]3[NH3+])cc1=O ZINC000534578289 328310886 /nfs/dbraw/zinc/31/08/86/328310886.db2.gz BRVNKHWWKPSHEC-WDAIWFPHSA-N 2 2 264.325 0.818 50 0 CCAALP C[N@H+](CC(=O)NCC1(CO)CCCC1)C1CC[NH2+]CC1 ZINC000534652332 328337879 /nfs/dbraw/zinc/33/78/79/328337879.db2.gz ZZVYDWBCOXQCIX-UHFFFAOYSA-N 2 2 283.416 0.339 50 0 CCAALP C[N@@H+](CC(=O)NCC1(CO)CCCC1)C1CC[NH2+]CC1 ZINC000534652332 328337881 /nfs/dbraw/zinc/33/78/81/328337881.db2.gz ZZVYDWBCOXQCIX-UHFFFAOYSA-N 2 2 283.416 0.339 50 0 CCAALP [NH3+][C@@H]1[C@@H]2CC[C@H]1C[N@@H+](CC[C@@H]1CCS(=O)(=O)C1)C2 ZINC000885939047 848415200 /nfs/dbraw/zinc/41/52/00/848415200.db2.gz OUTHWYXWXKTEEG-FVCCEPFGSA-N 2 2 272.414 0.480 50 0 CCAALP [NH3+][C@@H]1[C@@H]2CC[C@H]1C[N@H+](CC[C@@H]1CCS(=O)(=O)C1)C2 ZINC000885939047 848415204 /nfs/dbraw/zinc/41/52/04/848415204.db2.gz OUTHWYXWXKTEEG-FVCCEPFGSA-N 2 2 272.414 0.480 50 0 CCAALP O[C@@]1(C[NH+]2CCN(c3cccnc3)CC2)CCC[NH2+]C1 ZINC000072474028 136481918 /nfs/dbraw/zinc/48/19/18/136481918.db2.gz LCIOSNBVAOMMGM-HNNXBMFYSA-N 2 2 276.384 0.318 50 0 CCAALP [NH3+][C@H](C[NH+]1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 ZINC000034498509 348150492 /nfs/dbraw/zinc/15/04/92/348150492.db2.gz MPRDYMIZJFVAAH-IUODEOHRSA-N 2 2 278.352 0.914 50 0 CCAALP [NH3+][C@H]1C[NH2+][C@H](C(=O)N2CCc3c4ccccc4[nH]c3C2)C1 ZINC000067821715 348786100 /nfs/dbraw/zinc/78/61/00/348786100.db2.gz KWVXGDQMJGXDJJ-YGRLFVJLSA-N 2 2 284.363 0.742 50 0 CCAALP O=C(C[NH+]1CCCC1)N1CC[NH+](C[C@H]2CCCCO2)CC1 ZINC000069586550 348853063 /nfs/dbraw/zinc/85/30/63/348853063.db2.gz DXWOKFDPDHVXGW-OAHLLOKOSA-N 2 2 295.427 0.796 50 0 CCAALP COCC[NH+]1CCC(CNC(=O)[C@@H](C)n2cc[nH+]c2)CC1 ZINC000089478588 349390918 /nfs/dbraw/zinc/39/09/18/349390918.db2.gz QSEYPVKXLLVKHG-CYBMUJFWSA-N 2 2 294.399 0.919 50 0 CCAALP CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1c[nH+]c[nH]1 ZINC000089949145 349415742 /nfs/dbraw/zinc/41/57/42/349415742.db2.gz OHQDQSNFBKQDAM-PWSUYJOCSA-N 2 2 286.401 0.559 50 0 CCAALP C[C@H](O)C[NH+]1CCC(C[NH2+][C@@H]2C[C@H](C)OC2=O)CC1 ZINC000106662697 186131300 /nfs/dbraw/zinc/13/13/00/186131300.db2.gz HWLQYKXTLMQJCE-GMXVVIOVSA-N 2 2 270.373 0.373 50 0 CCAALP COC(=O)N1CCC[C@H]([NH2+][C@@H]2C[C@H](C)[N@H+](C)C2)C1 ZINC000252487277 352516790 /nfs/dbraw/zinc/51/67/90/352516790.db2.gz VFHVTTPVQKWQLX-SDDRHHMPSA-N 2 2 255.362 0.899 50 0 CCAALP COC(=O)N1CCC[C@H]([NH2+][C@@H]2C[C@H](C)[N@@H+](C)C2)C1 ZINC000252487277 352516796 /nfs/dbraw/zinc/51/67/96/352516796.db2.gz VFHVTTPVQKWQLX-SDDRHHMPSA-N 2 2 255.362 0.899 50 0 CCAALP C[C@@H](C(=O)N(C)CC[N@H+](C)C1CC1)[NH+]1CCOCC1 ZINC000328592814 354232222 /nfs/dbraw/zinc/23/22/22/354232222.db2.gz CAKWVHTYZITVSF-LBPRGKRZSA-N 2 2 269.389 0.260 50 0 CCAALP C[C@@H](C(=O)N(C)CC[N@@H+](C)C1CC1)[NH+]1CCOCC1 ZINC000328592814 354232225 /nfs/dbraw/zinc/23/22/25/354232225.db2.gz CAKWVHTYZITVSF-LBPRGKRZSA-N 2 2 269.389 0.260 50 0 CCAALP C[NH+]1CCN(C(=O)CC[N@@H+]2CCC(=O)CC23CCC3)CC1 ZINC000328598531 354233232 /nfs/dbraw/zinc/23/32/32/354233232.db2.gz MRDPWQRHCFUYLX-UHFFFAOYSA-N 2 2 293.411 0.738 50 0 CCAALP C[NH+]1CCN(C(=O)CC[N@H+]2CCC(=O)CC23CCC3)CC1 ZINC000328598531 354233235 /nfs/dbraw/zinc/23/32/35/354233235.db2.gz MRDPWQRHCFUYLX-UHFFFAOYSA-N 2 2 293.411 0.738 50 0 CCAALP Cc1cc(CNC(=O)C2(O)CC[NH+](C)CC2)c[nH+]c1C ZINC000584888559 359228524 /nfs/dbraw/zinc/22/85/24/359228524.db2.gz HWGZQAUMQVIOBC-UHFFFAOYSA-N 2 2 277.368 0.771 50 0 CCAALP Nc1nc(CNc2nc(N)[nH+]c3c2CC[NH2+]CC3)cs1 ZINC000072433567 388963788 /nfs/dbraw/zinc/96/37/88/388963788.db2.gz DDAKLLQMIYVKOI-UHFFFAOYSA-N 2 2 291.384 0.398 50 0 CCAALP Cc1c[nH]c(CN(C)c2nc(N)nc3c2CC[NH2+]CC3)[nH+]1 ZINC000072472913 388964979 /nfs/dbraw/zinc/96/49/79/388964979.db2.gz DYKJUVYNRMBVDR-UHFFFAOYSA-N 2 2 287.371 0.415 50 0 CCAALP Cc1cnc(N2CC[N@@H+](C)C3(CC[NH2+]CC3)C2)nc1 ZINC000095381967 389041207 /nfs/dbraw/zinc/04/12/07/389041207.db2.gz CWUCYPDTRAXYQX-UHFFFAOYSA-N 2 2 261.373 0.659 50 0 CCAALP Cc1cnc(N2CC[N@H+](C)C3(CC[NH2+]CC3)C2)nc1 ZINC000095381967 389041214 /nfs/dbraw/zinc/04/12/14/389041214.db2.gz CWUCYPDTRAXYQX-UHFFFAOYSA-N 2 2 261.373 0.659 50 0 CCAALP C1C[C@H]([N@@H+]2CCC[C@H]([NH+]3CCOCC3)CC2)CO1 ZINC000408522767 389373836 /nfs/dbraw/zinc/37/38/36/389373836.db2.gz DDMJGNVFLIKMMP-KBPBESRZSA-N 2 2 254.374 0.962 50 0 CCAALP C1C[C@H]([N@H+]2CCC[C@H]([NH+]3CCOCC3)CC2)CO1 ZINC000408522767 389373840 /nfs/dbraw/zinc/37/38/40/389373840.db2.gz DDMJGNVFLIKMMP-KBPBESRZSA-N 2 2 254.374 0.962 50 0 CCAALP CCCn1cc[nH+]c1CNC(=O)[C@@H]([NH3+])c1c(C)n[nH]c1C ZINC000222975122 411739090 /nfs/dbraw/zinc/73/90/90/411739090.db2.gz JKILGTCNWYFLFH-ZDUSSCGKSA-N 2 2 290.371 0.949 50 0 CCAALP CC[N@@H+]1CCCC[C@H]1C(=O)NCCc1c[nH+]c[nH]1 ZINC000097610268 276159298 /nfs/dbraw/zinc/15/92/98/276159298.db2.gz SZDZKMIJISFIFR-LBPRGKRZSA-N 2 2 250.346 0.943 50 0 CCAALP CC[N@H+]1CCCC[C@H]1C(=O)NCCc1c[nH+]c[nH]1 ZINC000097610268 276159299 /nfs/dbraw/zinc/15/92/99/276159299.db2.gz SZDZKMIJISFIFR-LBPRGKRZSA-N 2 2 250.346 0.943 50 0 CCAALP CC[N@@H+]1CCCC[C@H]1C(=O)NCCc1c[nH]c[nH+]1 ZINC000097610268 276159300 /nfs/dbraw/zinc/15/93/00/276159300.db2.gz SZDZKMIJISFIFR-LBPRGKRZSA-N 2 2 250.346 0.943 50 0 CCAALP CC[N@H+]1CCCC[C@H]1C(=O)NCCc1c[nH]c[nH+]1 ZINC000097610268 276159301 /nfs/dbraw/zinc/15/93/01/276159301.db2.gz SZDZKMIJISFIFR-LBPRGKRZSA-N 2 2 250.346 0.943 50 0 CCAALP Cc1[nH]c2c([nH+]1)CCN(C(=O)NC[C@@H](C)[NH+](C)C)C2 ZINC000534587767 328316328 /nfs/dbraw/zinc/31/63/28/328316328.db2.gz AVXSUJMRLOBKBK-SECBINFHSA-N 2 2 265.361 0.736 50 0 CCAALP Cc1[nH]c2c([nH+]1)CN(C(=O)NC[C@@H](C)[NH+](C)C)CC2 ZINC000534587767 328316330 /nfs/dbraw/zinc/31/63/30/328316330.db2.gz AVXSUJMRLOBKBK-SECBINFHSA-N 2 2 265.361 0.736 50 0 CCAALP CC[NH+]1CCN(CC(=O)N[C@H](C)c2[nH]cc(C)[nH+]2)CC1 ZINC000534638581 328334806 /nfs/dbraw/zinc/33/48/06/328334806.db2.gz DYBAUZMOEDDLQR-GFCCVEGCSA-N 2 2 279.388 0.533 50 0 CCAALP CN(CCn1cc[nH+]c1)C(=O)NCCc1[nH]cc[nH+]1 ZINC000534662734 328350685 /nfs/dbraw/zinc/35/06/85/328350685.db2.gz KBPACMBQQIYGJV-UHFFFAOYSA-N 2 2 262.317 0.490 50 0 CCAALP CC(=O)N1CC([NH2+]C2CC[NH+]([C@@H]3CCOC3)CC2)C1 ZINC000585091209 545102681 /nfs/dbraw/zinc/10/26/81/545102681.db2.gz KCSKQBXAJXHJRL-CQSZACIVSA-N 2 2 267.373 0.060 50 0 CCAALP Cc1csc(CNC(=O)[C@@H]([NH3+])Cc2c[nH+]c[nH]2)n1 ZINC000670460695 545236730 /nfs/dbraw/zinc/23/67/30/545236730.db2.gz RHKIGZPGMKTOAZ-VIFPVBQESA-N 2 2 265.342 0.361 50 0 CCAALP Cn1cc[nH+]c1CC[NH+]1CCC2(CC1)CN(C)C(=O)CO2 ZINC000670471758 545237356 /nfs/dbraw/zinc/23/73/56/545237356.db2.gz RQIDJKMBFJTYJL-UHFFFAOYSA-N 2 2 292.383 0.286 50 0 CCAALP Cc1cc(N)nc(N2CC[N@H+](CCO)C(C)(C)C2)[nH+]1 ZINC000871101476 637446743 /nfs/dbraw/zinc/44/67/43/637446743.db2.gz QAAUKEFCMNCHHJ-UHFFFAOYSA-N 2 2 265.361 0.260 50 0 CCAALP Cc1cc(N)nc(N2CC[N@@H+](CCO)C(C)(C)C2)[nH+]1 ZINC000871101476 637446745 /nfs/dbraw/zinc/44/67/45/637446745.db2.gz QAAUKEFCMNCHHJ-UHFFFAOYSA-N 2 2 265.361 0.260 50 0 CCAALP Cc1n[nH]cc1CN(C)C(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000823666868 821530157 /nfs/dbraw/zinc/53/01/57/821530157.db2.gz JXQUIBSEGOPBHB-UHFFFAOYSA-N 2 2 279.388 0.360 50 0 CCAALP Cc1n[nH]cc1CN(C)C(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000823666868 821530164 /nfs/dbraw/zinc/53/01/64/821530164.db2.gz JXQUIBSEGOPBHB-UHFFFAOYSA-N 2 2 279.388 0.360 50 0 CCAALP COc1cc(NCCC[N@@H+]2CCCC[C@@H]2CO)nc(N)[nH+]1 ZINC000828710791 821810807 /nfs/dbraw/zinc/81/08/07/821810807.db2.gz FPEKJHSEVUMFGJ-LLVKDONJSA-N 2 2 295.387 0.716 50 0 CCAALP COc1cc(NCCC[N@H+]2CCCC[C@@H]2CO)nc(N)[nH+]1 ZINC000828710791 821810817 /nfs/dbraw/zinc/81/08/17/821810817.db2.gz FPEKJHSEVUMFGJ-LLVKDONJSA-N 2 2 295.387 0.716 50 0 CCAALP Cc1[nH+]c[nH]c1C[N@@H+]1CC[C@@H]2OCc3cnnn3[C@H]2C1 ZINC000299794693 282139952 /nfs/dbraw/zinc/13/99/52/282139952.db2.gz LWEDCDWZJDWVPU-STQMWFEESA-N 2 2 274.328 0.655 50 0 CCAALP Cc1[nH+]c[nH]c1C[N@H+]1CC[C@@H]2OCc3cnnn3[C@H]2C1 ZINC000299794693 282139953 /nfs/dbraw/zinc/13/99/53/282139953.db2.gz LWEDCDWZJDWVPU-STQMWFEESA-N 2 2 274.328 0.655 50 0 CCAALP COC[C@H]([NH2+]CC(=O)N1CC[NH+](C)CC1)c1ccccc1 ZINC000097033206 185156073 /nfs/dbraw/zinc/15/60/73/185156073.db2.gz GBPXJMPXXMACKK-HNNXBMFYSA-N 2 2 291.395 0.738 50 0 CCAALP CN(C[C@H](O)CN1CC[NH+](C)CC1)c1cc[nH+]cc1Cl ZINC000097104692 349627815 /nfs/dbraw/zinc/62/78/15/349627815.db2.gz LVSGVUBGLBCNFZ-LBPRGKRZSA-N 2 2 298.818 0.780 50 0 CCAALP CN(C[C@H](O)C[NH+]1CCN(C)CC1)c1cc[nH+]cc1Cl ZINC000097104692 349627819 /nfs/dbraw/zinc/62/78/19/349627819.db2.gz LVSGVUBGLBCNFZ-LBPRGKRZSA-N 2 2 298.818 0.780 50 0 CCAALP Cc1[nH]c(C[NH+]2CCC3(C[C@@H](O)CO3)CC2)c[nH+]1 ZINC000097773075 349648036 /nfs/dbraw/zinc/64/80/36/349648036.db2.gz NLZKMUXFNCGINZ-GFCCVEGCSA-N 2 2 251.330 0.834 50 0 CCAALP Cc1[nH+]ccn1COC(=O)C(=O)OCn1cc[nH+]c1C ZINC000039930714 348230728 /nfs/dbraw/zinc/23/07/28/348230728.db2.gz PFZMQPZZSZGLLJ-UHFFFAOYSA-N 2 2 278.268 0.398 50 0 CCAALP O=C(NC1CCN(c2cccc[nH+]2)CC1)[C@H]1C[NH2+]CCO1 ZINC000043708440 348313589 /nfs/dbraw/zinc/31/35/89/348313589.db2.gz MBAWKGADMSGQER-CYBMUJFWSA-N 2 2 290.367 0.155 50 0 CCAALP CC(C)[C@@H](Cn1cc[nH+]c1)[NH2+]CC(=O)Nc1cnccn1 ZINC000065405861 348714573 /nfs/dbraw/zinc/71/45/73/348714573.db2.gz AUAHNSXDMNYXMW-GFCCVEGCSA-N 2 2 288.355 0.926 50 0 CCAALP [NH3+][C@@H]1CCCN(c2cc(N3CCOCC3)[nH+]cn2)C1 ZINC000071383296 348908825 /nfs/dbraw/zinc/90/88/25/348908825.db2.gz JYIUJTXFRRPARW-LLVKDONJSA-N 2 2 263.345 0.241 50 0 CCAALP CC[NH+]1CCN([C@H]2CC[N@H+](CC(=O)N(C)C(C)C)C2)CC1 ZINC000084789313 349327540 /nfs/dbraw/zinc/32/75/40/349327540.db2.gz KWHHRTCRPAPDKX-HNNXBMFYSA-N 2 2 296.459 0.565 50 0 CCAALP CC[NH+]1CCN([C@H]2CC[N@@H+](CC(=O)N(C)C(C)C)C2)CC1 ZINC000084789313 349327544 /nfs/dbraw/zinc/32/75/44/349327544.db2.gz KWHHRTCRPAPDKX-HNNXBMFYSA-N 2 2 296.459 0.565 50 0 CCAALP [NH3+][C@@H]1CC[C@H](C(=O)N2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000091544579 180185884 /nfs/dbraw/zinc/18/58/84/180185884.db2.gz PWJMMHADEKKKLT-UONOGXRCSA-N 2 2 288.395 0.853 50 0 CCAALP Cc1c[nH]c(CN2CC[N@@H+](C)[C@]3(C2)CCNC(=O)CC3)[nH+]1 ZINC000091657112 180217916 /nfs/dbraw/zinc/21/79/16/180217916.db2.gz PBXPJZRVPPPGKV-HNNXBMFYSA-N 2 2 291.399 0.504 50 0 CCAALP Cc1c[nH]c(CN2CC[N@H+](C)[C@]3(C2)CCNC(=O)CC3)[nH+]1 ZINC000091657112 180217917 /nfs/dbraw/zinc/21/79/17/180217917.db2.gz PBXPJZRVPPPGKV-HNNXBMFYSA-N 2 2 291.399 0.504 50 0 CCAALP CC[N@H+](CCO)C[C@@H]1CN(Cc2[nH]cc(C)[nH+]2)C[C@@H]1CO ZINC000092020869 180308222 /nfs/dbraw/zinc/30/82/22/180308222.db2.gz HFMNUNKZIQDBLU-ZIAGYGMSSA-N 2 2 296.415 0.073 50 0 CCAALP CC[N@@H+](CCO)C[C@@H]1CN(Cc2[nH]cc(C)[nH+]2)C[C@@H]1CO ZINC000092020869 180308224 /nfs/dbraw/zinc/30/82/24/180308224.db2.gz HFMNUNKZIQDBLU-ZIAGYGMSSA-N 2 2 296.415 0.073 50 0 CCAALP Nc1nc(NCCCCC[NH3+])cc(C2CC([NH3+])C2)[nH+]1 ZINC000218961705 351962726 /nfs/dbraw/zinc/96/27/26/351962726.db2.gz DGHUJSJLVQDONY-UHFFFAOYSA-N 3 2 264.377 0.804 50 0 CCAALP Cc1noc(C)c1C[NH+]1CCN(C(=O)[C@@H]2CC[NH2+]C2)CC1 ZINC000237606244 352274980 /nfs/dbraw/zinc/27/49/80/352274980.db2.gz LQUCKRTYWPXTTN-CYBMUJFWSA-N 2 2 292.383 0.545 50 0 CCAALP Cc1nn(C)cc1C[NH2+]C1CC[NH+](CC(=O)N(C)C)CC1 ZINC000157712001 188334851 /nfs/dbraw/zinc/33/48/51/188334851.db2.gz VNQUFKQTYFFYFO-UHFFFAOYSA-N 2 2 293.415 0.371 50 0 CCAALP Cc1[nH+]c(N2CCOCC2)ccc1NC(=O)C1([NH3+])CC1 ZINC000353738356 356283955 /nfs/dbraw/zinc/28/39/55/356283955.db2.gz MHCBNRHZTXBAOP-UHFFFAOYSA-N 2 2 276.340 0.656 50 0 CCAALP CN1CC[N@H+](C)C[C@@H]1C[NH2+]C1CSCCSC1 ZINC000584896090 359237455 /nfs/dbraw/zinc/23/74/55/359237455.db2.gz YWAWQECUJUTWHJ-LBPRGKRZSA-N 2 2 275.487 0.670 50 0 CCAALP CN1CC[N@@H+](C)C[C@@H]1C[NH2+]C1CSCCSC1 ZINC000584896090 359237458 /nfs/dbraw/zinc/23/74/58/359237458.db2.gz YWAWQECUJUTWHJ-LBPRGKRZSA-N 2 2 275.487 0.670 50 0 CCAALP C[N@@H+]1CC[C@H]2OCCN(C(=O)CCn3cc[nH+]c3)[C@@H]2C1 ZINC000285993941 388823812 /nfs/dbraw/zinc/82/38/12/388823812.db2.gz YPTMDUHOSJIDKJ-CHWSQXEVSA-N 2 2 278.356 0.205 50 0 CCAALP C[N@H+]1CC[C@H]2OCCN(C(=O)CCn3cc[nH+]c3)[C@@H]2C1 ZINC000285993941 388823819 /nfs/dbraw/zinc/82/38/19/388823819.db2.gz YPTMDUHOSJIDKJ-CHWSQXEVSA-N 2 2 278.356 0.205 50 0 CCAALP CSc1ncc(C[NH2+]C[C@@]2(O)CCC[NH2+]C2)n1C ZINC000072473842 388964791 /nfs/dbraw/zinc/96/47/91/388964791.db2.gz RMLDDKWHLZDOPO-GFCCVEGCSA-N 2 2 270.402 0.346 50 0 CCAALP COC[C@H](O)C[N@@H+]1CCC[C@@H](Cc2[nH+]ccn2C)C1 ZINC000129512136 389189094 /nfs/dbraw/zinc/18/90/94/389189094.db2.gz CGDSHTZYWIGCMX-QWHCGFSZSA-N 2 2 267.373 0.682 50 0 CCAALP COC[C@H](O)C[N@H+]1CCC[C@@H](Cc2[nH+]ccn2C)C1 ZINC000129512136 389189099 /nfs/dbraw/zinc/18/90/99/389189099.db2.gz CGDSHTZYWIGCMX-QWHCGFSZSA-N 2 2 267.373 0.682 50 0 CCAALP Cc1cnn(CC[NH2+]C[C@H](O)C[NH+]2C[C@H](C)O[C@@H](C)C2)c1 ZINC000229514719 389156042 /nfs/dbraw/zinc/15/60/42/389156042.db2.gz VXPVSZPXTQKVFL-KKUMJFAQSA-N 2 2 296.415 0.251 50 0 CCAALP Cc1c[nH]c(CNC(=O)N2CC[C@H](C[NH+](C)C)C2)[nH+]1 ZINC000426658523 389676106 /nfs/dbraw/zinc/67/61/06/389676106.db2.gz RZKRKIQZSORWIH-LLVKDONJSA-N 2 2 265.361 0.811 50 0 CCAALP C[N@H+](CC(=O)N[C@@H]1CC[C@@H]([NH3+])C1)Cc1ccncc1 ZINC000071735946 176257269 /nfs/dbraw/zinc/25/72/69/176257269.db2.gz ZHLGCAUBQDOXMS-CHWSQXEVSA-N 2 2 262.357 0.509 50 0 CCAALP C[N@@H+](CC(=O)N[C@@H]1CC[C@@H]([NH3+])C1)Cc1ccncc1 ZINC000071735946 176257271 /nfs/dbraw/zinc/25/72/71/176257271.db2.gz ZHLGCAUBQDOXMS-CHWSQXEVSA-N 2 2 262.357 0.509 50 0 CCAALP C[NH+]1CCN(C(=O)C[NH2+]Cc2c[nH]nc2C(C)(C)C)CC1 ZINC000071837115 176273893 /nfs/dbraw/zinc/27/38/93/176273893.db2.gz HWTJYGBYUMXWAQ-UHFFFAOYSA-N 2 2 293.415 0.571 50 0 CCAALP Cc1[nH+]c[nH]c1CSCCNC(=O)[C@H]1C[NH2+]CCO1 ZINC000072153424 176327806 /nfs/dbraw/zinc/32/78/06/176327806.db2.gz VOJCGOICAGATNY-LLVKDONJSA-N 2 2 284.385 0.056 50 0 CCAALP O=C(C[C@H]1COCC[NH2+]1)NCc1cn2ccccc2[nH+]1 ZINC000072157609 176329225 /nfs/dbraw/zinc/32/92/25/176329225.db2.gz MDWFANDIKSJJFS-NSHDSACASA-N 2 2 274.324 0.329 50 0 CCAALP COCC[N@H+]1[C@H](C)CN(C(=O)C[NH+](C)C2CC2)C[C@@H]1C ZINC000084705680 544491632 /nfs/dbraw/zinc/49/16/32/544491632.db2.gz QGKOVLKXRFPHFN-BETUJISGSA-N 2 2 283.416 0.648 50 0 CCAALP COCC[N@@H+]1[C@H](C)CN(C(=O)C[NH+](C)C2CC2)C[C@@H]1C ZINC000084705680 544491635 /nfs/dbraw/zinc/49/16/35/544491635.db2.gz QGKOVLKXRFPHFN-BETUJISGSA-N 2 2 283.416 0.648 50 0 CCAALP COCC[NH+]1[C@H](C)CN(C(=O)C[N@H+](C)C2CC2)C[C@@H]1C ZINC000084705680 544491639 /nfs/dbraw/zinc/49/16/39/544491639.db2.gz QGKOVLKXRFPHFN-BETUJISGSA-N 2 2 283.416 0.648 50 0 CCAALP COCC[NH+]1[C@H](C)CN(C(=O)C[N@@H+](C)C2CC2)C[C@@H]1C ZINC000084705680 544491641 /nfs/dbraw/zinc/49/16/41/544491641.db2.gz QGKOVLKXRFPHFN-BETUJISGSA-N 2 2 283.416 0.648 50 0 CCAALP C[N@@H+]1CCN2CCN(c3[nH+]cnc4[nH]ccc43)C[C@@H]2C1 ZINC000065404686 277115929 /nfs/dbraw/zinc/11/59/29/277115929.db2.gz SJOAVXVJDPRKQL-NSHDSACASA-N 2 2 272.356 0.394 50 0 CCAALP C[N@H+]1CCN2CCN(c3[nH+]cnc4[nH]ccc43)C[C@@H]2C1 ZINC000065404686 277115934 /nfs/dbraw/zinc/11/59/34/277115934.db2.gz SJOAVXVJDPRKQL-NSHDSACASA-N 2 2 272.356 0.394 50 0 CCAALP C[C@@H](C[S@@](C)=O)[NH2+]Cc1c[nH+]c(N(C)C)n1C ZINC000168787361 277593050 /nfs/dbraw/zinc/59/30/50/277593050.db2.gz JOGFADDMOWEJRF-XYZCENFISA-N 2 2 258.391 0.343 50 0 CCAALP C[N@@H+]1CC[C@@H](NC(=O)C2([NH+]3CCOCC3)CCCCC2)C1 ZINC000670466585 545237100 /nfs/dbraw/zinc/23/71/00/545237100.db2.gz JZSCFJUKDMLOPR-CQSZACIVSA-N 2 2 295.427 0.842 50 0 CCAALP C[N@H+]1CC[C@@H](NC(=O)C2([NH+]3CCOCC3)CCCCC2)C1 ZINC000670466585 545237101 /nfs/dbraw/zinc/23/71/01/545237101.db2.gz JZSCFJUKDMLOPR-CQSZACIVSA-N 2 2 295.427 0.842 50 0 CCAALP Cc1[nH+]cn(CC[NH2+][C@@H](C)CN2CC[NH+](C)CC2)c1C ZINC000670444652 545235728 /nfs/dbraw/zinc/23/57/28/545235728.db2.gz ZHPXSPKSCASJSA-ZDUSSCGKSA-N 3 2 279.432 0.725 50 0 CCAALP C[NH+]1CCN(C[C@H]2CCCN(C(=O)CC3C[NH2+]C3)C2)CC1 ZINC000952985798 616244365 /nfs/dbraw/zinc/24/43/65/616244365.db2.gz HIERKMUXLLPCMA-CQSZACIVSA-N 2 2 294.443 0.082 50 0 CCAALP COCC[N@@H+]1CCC[C@H](C(=O)NCCc2[nH+]ccn2C)C1 ZINC000299775918 632870888 /nfs/dbraw/zinc/87/08/88/632870888.db2.gz LTPQJQUFYADLOM-ZDUSSCGKSA-N 2 2 294.399 0.437 50 0 CCAALP COCC[N@H+]1CCC[C@H](C(=O)NCCc2[nH+]ccn2C)C1 ZINC000299775918 632870894 /nfs/dbraw/zinc/87/08/94/632870894.db2.gz LTPQJQUFYADLOM-ZDUSSCGKSA-N 2 2 294.399 0.437 50 0 CCAALP COC[C@H](O)C[N@@H+]1CCN(c2cccc(C)[nH+]2)C[C@@H]1C ZINC000110595563 349761494 /nfs/dbraw/zinc/76/14/94/349761494.db2.gz QWLXABIVUXSADI-UONOGXRCSA-N 2 2 279.384 0.908 50 0 CCAALP COC[C@H](O)C[N@H+]1CCN(c2cccc(C)[nH+]2)C[C@@H]1C ZINC000110595563 349761495 /nfs/dbraw/zinc/76/14/95/349761495.db2.gz QWLXABIVUXSADI-UONOGXRCSA-N 2 2 279.384 0.908 50 0 CCAALP CC[NH+]1CCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CC1 ZINC000004204336 347991539 /nfs/dbraw/zinc/99/15/39/347991539.db2.gz JHRGPFIZYCKFGS-AWEZNQCLSA-N 2 2 261.369 0.721 50 0 CCAALP CCn1c(=O)n(CCn2cc[nH+]c2)nc1[C@H]1CCC[NH2+]C1 ZINC000067849982 348787645 /nfs/dbraw/zinc/78/76/45/348787645.db2.gz RTINTVMTCFWYOG-LBPRGKRZSA-N 2 2 290.371 0.428 50 0 CCAALP CC1CC[NH+](C[C@@H](O)CN2CCc3c([nH+]cn3C)C2)CC1 ZINC000069463648 348846513 /nfs/dbraw/zinc/84/65/13/348846513.db2.gz ILYLNAGSWAOQAO-CQSZACIVSA-N 2 2 292.427 0.871 50 0 CCAALP CO[C@@H](C)C(=O)NCC(C)(C)[NH+]1CCC([NH+](C)C)CC1 ZINC000068501712 348812918 /nfs/dbraw/zinc/81/29/18/348812918.db2.gz APKHCTBGGJOZJP-LBPRGKRZSA-N 2 2 285.432 0.942 50 0 CCAALP Cc1cc(N(C)C)nc(N2CC[N@@H+](C[C@@H](C)O)[C@H](C)C2)[nH+]1 ZINC000072276326 348918907 /nfs/dbraw/zinc/91/89/07/348918907.db2.gz PPSOJJOAYZYLJI-CHWSQXEVSA-N 2 2 293.415 0.742 50 0 CCAALP Cc1cc(N(C)C)nc(N2CC[N@H+](C[C@@H](C)O)[C@H](C)C2)[nH+]1 ZINC000072276326 348918909 /nfs/dbraw/zinc/91/89/09/348918909.db2.gz PPSOJJOAYZYLJI-CHWSQXEVSA-N 2 2 293.415 0.742 50 0 CCAALP CC[C@H]1COCCN1C(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000077439966 349109691 /nfs/dbraw/zinc/10/96/91/349109691.db2.gz IGUSKJJVIGBBQD-LBPRGKRZSA-N 2 2 269.389 0.308 50 0 CCAALP CC[C@H]1COCCN1C(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000077439966 349109696 /nfs/dbraw/zinc/10/96/96/349109696.db2.gz IGUSKJJVIGBBQD-LBPRGKRZSA-N 2 2 269.389 0.308 50 0 CCAALP C[C@H](Cn1cc[nH+]c1)NC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000089900906 349411125 /nfs/dbraw/zinc/41/11/25/349411125.db2.gz BRPGULQVYFJQBC-CHWSQXEVSA-N 2 2 295.387 0.292 50 0 CCAALP COC[C@@H](O)C[N@@H+]1CCC[C@@H](Cc2[nH+]ccn2C)C1 ZINC000090004241 349420202 /nfs/dbraw/zinc/42/02/02/349420202.db2.gz CGDSHTZYWIGCMX-STQMWFEESA-N 2 2 267.373 0.682 50 0 CCAALP COC[C@@H](O)C[N@H+]1CCC[C@@H](Cc2[nH+]ccn2C)C1 ZINC000090004241 349420203 /nfs/dbraw/zinc/42/02/03/349420203.db2.gz CGDSHTZYWIGCMX-STQMWFEESA-N 2 2 267.373 0.682 50 0 CCAALP CC[NH+](CC)CCC[N@@H+]1CCCN(C(N)=O)CC1 ZINC000170607408 350847803 /nfs/dbraw/zinc/84/78/03/350847803.db2.gz NIZWVUICXQCRIL-UHFFFAOYSA-N 2 2 256.394 0.805 50 0 CCAALP CC[NH+](CC)CCC[N@H+]1CCCN(C(N)=O)CC1 ZINC000170607408 350847806 /nfs/dbraw/zinc/84/78/06/350847806.db2.gz NIZWVUICXQCRIL-UHFFFAOYSA-N 2 2 256.394 0.805 50 0 CCAALP COCC[N@@H+]1CC[C@@H](C(=O)NCc2[nH+]c(C)c(C)n2C)C1 ZINC000244899919 352315065 /nfs/dbraw/zinc/31/50/65/352315065.db2.gz ZSVBGKWOZWWGOB-CYBMUJFWSA-N 2 2 294.399 0.621 50 0 CCAALP COCC[N@H+]1CC[C@@H](C(=O)NCc2[nH+]c(C)c(C)n2C)C1 ZINC000244899919 352315069 /nfs/dbraw/zinc/31/50/69/352315069.db2.gz ZSVBGKWOZWWGOB-CYBMUJFWSA-N 2 2 294.399 0.621 50 0 CCAALP Cn1cc[nH+]c1C[C@@H]1CCCN(C(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000237889489 352286827 /nfs/dbraw/zinc/28/68/27/352286827.db2.gz ICLNZPMVDAVJDJ-STQMWFEESA-N 2 2 276.384 0.953 50 0 CCAALP O=C(C[N@@H+]1C[C@@H]2C[NH+]3CCCC[C@H]3[C@@H]2C1)NCC1CC1 ZINC000247806455 352426233 /nfs/dbraw/zinc/42/62/33/352426233.db2.gz ZNYVFGSXNQNIIN-KFWWJZLASA-N 2 2 277.412 0.929 50 0 CCAALP O=C(C[N@H+]1C[C@@H]2C[NH+]3CCCC[C@H]3[C@@H]2C1)NCC1CC1 ZINC000247806455 352426237 /nfs/dbraw/zinc/42/62/37/352426237.db2.gz ZNYVFGSXNQNIIN-KFWWJZLASA-N 2 2 277.412 0.929 50 0 CCAALP O=C(C[NH+]1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@@H]2C1)NCC1CC1 ZINC000247806455 352426238 /nfs/dbraw/zinc/42/62/38/352426238.db2.gz ZNYVFGSXNQNIIN-KFWWJZLASA-N 2 2 277.412 0.929 50 0 CCAALP O=C(C[NH+]1C[C@@H]2C[N@H+]3CCCC[C@H]3[C@@H]2C1)NCC1CC1 ZINC000247806455 352426240 /nfs/dbraw/zinc/42/62/40/352426240.db2.gz ZNYVFGSXNQNIIN-KFWWJZLASA-N 2 2 277.412 0.929 50 0 CCAALP C[N@H+]1C[C@H]2CN(C(=O)C3(Cn4cc[nH+]c4)CC3)C[C@H]2C1 ZINC000584900558 359240723 /nfs/dbraw/zinc/24/07/23/359240723.db2.gz JZSYCAPKKXGKEN-BETUJISGSA-N 2 2 274.368 0.683 50 0 CCAALP C[N@@H+]1C[C@H]2CN(C(=O)C3(Cn4cc[nH+]c4)CC3)C[C@H]2C1 ZINC000584900558 359240724 /nfs/dbraw/zinc/24/07/24/359240724.db2.gz JZSYCAPKKXGKEN-BETUJISGSA-N 2 2 274.368 0.683 50 0 CCAALP CN1CC[NH+](CCC(=O)OC2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1 ZINC000022918919 388798462 /nfs/dbraw/zinc/79/84/62/388798462.db2.gz YQPXDVZGMQYMBR-YIONKMFJSA-N 2 2 295.427 0.792 50 0 CCAALP CN1CC[NH+](CCC(=O)OC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1 ZINC000022918919 388798465 /nfs/dbraw/zinc/79/84/65/388798465.db2.gz YQPXDVZGMQYMBR-YIONKMFJSA-N 2 2 295.427 0.792 50 0 CCAALP Cc1c[nH+]c(N2CCC(O)(C[NH+](C)C)CC2)nc1N(C)C ZINC000065502207 388943569 /nfs/dbraw/zinc/94/35/69/388943569.db2.gz QNCBBEPFRBJFKF-UHFFFAOYSA-N 2 2 293.415 0.744 50 0 CCAALP CC(C)C[NH+]1CCC(C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000005613873 170119752 /nfs/dbraw/zinc/11/97/52/170119752.db2.gz BESCIXDGKJSCLP-UHFFFAOYSA-N 2 2 297.443 0.803 50 0 CCAALP CO[C@H]1C[N@H+](C)C[C@@H]1Nc1nc(N)[nH+]c(C)c1Cl ZINC000534661140 411828641 /nfs/dbraw/zinc/82/86/41/411828641.db2.gz QKFOFOQBAJSWQT-YUMQZZPRSA-N 2 2 271.752 0.183 50 0 CCAALP CO[C@H]1C[N@@H+](C)C[C@@H]1Nc1nc(N)[nH+]c(C)c1Cl ZINC000534661140 411828645 /nfs/dbraw/zinc/82/86/45/411828645.db2.gz QKFOFOQBAJSWQT-YUMQZZPRSA-N 2 2 271.752 0.183 50 0 CCAALP Cc1nc(CN2CC[NH+](C[C@]3(O)CC[NH2+]C3)CC2)cs1 ZINC000077486043 177274081 /nfs/dbraw/zinc/27/40/81/177274081.db2.gz VXQWAFKLHFMTNG-AWEZNQCLSA-N 2 2 296.440 0.294 50 0 CCAALP [NH3+][C@@H]1CC[C@H](C(=O)N2CCCC[C@@H]2C[NH+]2CCOCC2)C1 ZINC000237952422 303472589 /nfs/dbraw/zinc/47/25/89/303472589.db2.gz XSKBZVKRRHFRDU-RRFJBIMHSA-N 2 2 295.427 0.827 50 0 CCAALP C[C@@H](CS(C)(=O)=O)[NH2+]CC1(C[NH+]2CCCC2)CC1 ZINC000534640808 328335942 /nfs/dbraw/zinc/33/59/42/328335942.db2.gz HKVBPCHZPQDITF-LBPRGKRZSA-N 2 2 274.430 0.885 50 0 CCAALP O=C(C[C@H]1C[NH2+]CCO1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000534655180 328339382 /nfs/dbraw/zinc/33/93/82/328339382.db2.gz SKCAYKMRVCYIQJ-AWEZNQCLSA-N 2 2 292.383 0.500 50 0 CCAALP CC(C)n1cc[nH+]c1CN[C@H](C)C[N@@H+](C)CCO ZINC000534671688 328347704 /nfs/dbraw/zinc/34/77/04/328347704.db2.gz YRAUUHOAQNQHPN-GFCCVEGCSA-N 2 2 254.378 0.866 50 0 CCAALP O=C(Nc1c[nH+]c2n1CCCC2)[C@@H]1COCC[NH2+]1 ZINC000067641934 527477538 /nfs/dbraw/zinc/47/75/38/527477538.db2.gz RBEBFSJEPAKJDB-VIFPVBQESA-N 2 2 250.302 0.146 50 0 CCAALP C[C@H](C(=O)NCCc1[nH+]ccn1C)[NH+]1CCCC1 ZINC000244794979 630844348 /nfs/dbraw/zinc/84/43/48/630844348.db2.gz QXMVUNMFMHTAJQ-LLVKDONJSA-N 2 2 250.346 0.563 50 0 CCAALP O=C(C[NH+]1CCCC1)N1CCC[C@@H]([NH+]2CCOCC2)C1 ZINC000011874778 639486809 /nfs/dbraw/zinc/48/68/09/639486809.db2.gz HLDOGYNFXGLECR-CQSZACIVSA-N 2 2 281.400 0.405 50 0 CCAALP C[NH+](C)CCC[N@H+](C)[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000012441461 639866555 /nfs/dbraw/zinc/86/65/55/639866555.db2.gz OZOQFQGWTVVZDC-GFCCVEGCSA-N 2 2 277.434 0.294 50 0 CCAALP C[NH+](C)CCC[N@@H+](C)[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000012441461 639866558 /nfs/dbraw/zinc/86/65/58/639866558.db2.gz OZOQFQGWTVVZDC-GFCCVEGCSA-N 2 2 277.434 0.294 50 0 CCAALP C[C@H](CN1CC[NH+](C)CC1)[NH2+]CC1(Cn2cc[nH+]c2)CC1 ZINC000823789489 821541315 /nfs/dbraw/zinc/54/13/15/821541315.db2.gz WLNIBGHPTLGRJG-OAHLLOKOSA-N 3 2 291.443 0.889 50 0 CCAALP C[N@H+](CC(=O)NCCc1[nH]cc[nH+]1)C1CCCC1 ZINC000827825768 821697067 /nfs/dbraw/zinc/69/70/67/821697067.db2.gz NEMPJGRCFFRZEK-UHFFFAOYSA-N 2 2 250.346 0.943 50 0 CCAALP C[N@@H+](CC(=O)NCCc1[nH]cc[nH+]1)C1CCCC1 ZINC000827825768 821697073 /nfs/dbraw/zinc/69/70/73/821697073.db2.gz NEMPJGRCFFRZEK-UHFFFAOYSA-N 2 2 250.346 0.943 50 0 CCAALP C[C@@H]1CN(C(=O)C[N@H+](C)CCCn2cc[nH+]c2)C[C@@H](C)O1 ZINC000095977334 185051722 /nfs/dbraw/zinc/05/17/22/185051722.db2.gz HJQUWLSHHRYQOP-ZIAGYGMSSA-N 2 2 294.399 0.841 50 0 CCAALP C[C@@H]1CN(C(=O)C[N@@H+](C)CCCn2cc[nH+]c2)C[C@@H](C)O1 ZINC000095977334 185051724 /nfs/dbraw/zinc/05/17/24/185051724.db2.gz HJQUWLSHHRYQOP-ZIAGYGMSSA-N 2 2 294.399 0.841 50 0 CCAALP Cc1n[nH]cc1C[NH2+]C[C@H](O)C[NH+]1CCCCC1 ZINC000097197312 349633195 /nfs/dbraw/zinc/63/31/95/349633195.db2.gz YZGGNDGRPRHNLI-ZDUSSCGKSA-N 2 2 252.362 0.655 50 0 CCAALP O=C1C[C@H]([NH2+]C2CC[NH+](Cc3ccccc3)CC2)C(=O)N1 ZINC000100783879 349659394 /nfs/dbraw/zinc/65/93/94/349659394.db2.gz IZSDOALUQLXXEU-AWEZNQCLSA-N 2 2 287.363 0.656 50 0 CCAALP Cc1cc[nH+]c(N2CC[NH+](CCn3cncn3)CC2)c1 ZINC000332102093 136383564 /nfs/dbraw/zinc/38/35/64/136383564.db2.gz CQPLDJDIGHRYHJ-UHFFFAOYSA-N 2 2 272.356 0.804 50 0 CCAALP Cc1ncc(CO)c(C[N@@H+]2[C@@H]3CC[C@H]2C[NH2+]CC3)c1O ZINC000065468127 348718258 /nfs/dbraw/zinc/71/82/58/348718258.db2.gz ANUBYYPQRWENHL-OLZOCXBDSA-N 2 2 277.368 0.914 50 0 CCAALP Cc1ncc(CO)c(C[N@H+]2[C@@H]3CC[C@H]2C[NH2+]CC3)c1O ZINC000065468127 348718262 /nfs/dbraw/zinc/71/82/62/348718262.db2.gz ANUBYYPQRWENHL-OLZOCXBDSA-N 2 2 277.368 0.914 50 0 CCAALP Cn1cc[nH+]c1CN1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000069560849 348852213 /nfs/dbraw/zinc/85/22/13/348852213.db2.gz SMGJFOLUPWGXKZ-ZDUSSCGKSA-N 2 2 280.416 0.945 50 0 CCAALP CCn1cc[nH+]c1CN(C)C(=O)C[N@H+](C)CCOC ZINC000223825725 351991018 /nfs/dbraw/zinc/99/10/18/351991018.db2.gz ULBPLQOJMMFDOP-UHFFFAOYSA-N 2 2 268.361 0.440 50 0 CCAALP CCn1cc[nH+]c1CN(C)C(=O)C[N@@H+](C)CCOC ZINC000223825725 351991020 /nfs/dbraw/zinc/99/10/20/351991020.db2.gz ULBPLQOJMMFDOP-UHFFFAOYSA-N 2 2 268.361 0.440 50 0 CCAALP CO[C@H]1[C@@H]2CC[C@H]1CN(C(=O)C[N@H+](C)C1CC[NH2+]CC1)C2 ZINC000584904095 359244314 /nfs/dbraw/zinc/24/43/14/359244314.db2.gz FCNCOKDKLBKBKG-VIKVFOODSA-N 2 2 295.427 0.554 50 0 CCAALP CO[C@H]1[C@@H]2CC[C@H]1CN(C(=O)C[N@@H+](C)C1CC[NH2+]CC1)C2 ZINC000584904095 359244316 /nfs/dbraw/zinc/24/43/16/359244316.db2.gz FCNCOKDKLBKBKG-VIKVFOODSA-N 2 2 295.427 0.554 50 0 CCAALP Cc1cc2n(n1)C[C@H](C[NH2+][C@H]1CCC[N@@H+](C)C1)CN2 ZINC000058300192 388935567 /nfs/dbraw/zinc/93/55/67/388935567.db2.gz YFUXPMHVMYLJNB-OLZOCXBDSA-N 2 2 263.389 0.917 50 0 CCAALP Cc1cc2n(n1)C[C@H](C[NH2+][C@H]1CCC[N@H+](C)C1)CN2 ZINC000058300192 388935568 /nfs/dbraw/zinc/93/55/68/388935568.db2.gz YFUXPMHVMYLJNB-OLZOCXBDSA-N 2 2 263.389 0.917 50 0 CCAALP C[C@@H](C[S@](C)=O)[NH2+]Cc1c[nH+]c(N(C)C)n1C ZINC000168787192 389451741 /nfs/dbraw/zinc/45/17/41/389451741.db2.gz JOGFADDMOWEJRF-HUTHGQBESA-N 2 2 258.391 0.343 50 0 CCAALP Cc1cccc(N(C)C[C@@H](O)C[NH+]2CCOCC2)[nH+]1 ZINC000097096584 292454270 /nfs/dbraw/zinc/45/42/70/292454270.db2.gz WHLINNLGZKSEAB-CYBMUJFWSA-N 2 2 265.357 0.519 50 0 CCAALP CCn1cc[nH+]c1CN(C)C[C@]1(O)CCC[NH2+]C1 ZINC000077457556 177271397 /nfs/dbraw/zinc/27/13/97/177271397.db2.gz FFKFLXASXYJJDT-ZDUSSCGKSA-N 2 2 252.362 0.449 50 0 CCAALP Cc1cccnc1C[NH+]1CCN(C[C@]2(O)CC[NH2+]C2)CC1 ZINC000077565653 177281227 /nfs/dbraw/zinc/28/12/27/177281227.db2.gz YFAYRWNNIWRIHF-INIZCTEOSA-N 2 2 290.411 0.232 50 0 CCAALP C[C@H]([NH2+]C[C@@H]1CCC=CO1)[C@H]1C[N@H+](C)CCN1C ZINC000685945138 545872713 /nfs/dbraw/zinc/87/27/13/545872713.db2.gz XLWOUDLLYZNVMG-MELADBBJSA-N 2 2 253.390 0.903 50 0 CCAALP C[C@H]([NH2+]C[C@@H]1CCC=CO1)[C@H]1C[N@@H+](C)CCN1C ZINC000685945138 545872719 /nfs/dbraw/zinc/87/27/19/545872719.db2.gz XLWOUDLLYZNVMG-MELADBBJSA-N 2 2 253.390 0.903 50 0 CCAALP COC(=O)N1CCC[C@H]([NH2+][C@H]2C[C@@H](C)[N@H+](C)C2)C1 ZINC000110686983 277071980 /nfs/dbraw/zinc/07/19/80/277071980.db2.gz VFHVTTPVQKWQLX-WOPDTQHZSA-N 2 2 255.362 0.899 50 0 CCAALP COC(=O)N1CCC[C@H]([NH2+][C@H]2C[C@@H](C)[N@@H+](C)C2)C1 ZINC000110686983 277071982 /nfs/dbraw/zinc/07/19/82/277071982.db2.gz VFHVTTPVQKWQLX-WOPDTQHZSA-N 2 2 255.362 0.899 50 0 CCAALP Cn1cc[nH+]c1C[C@H]1CCCN(C(=O)[C@H]2CCC[NH2+]2)C1 ZINC000237889692 294411352 /nfs/dbraw/zinc/41/13/52/294411352.db2.gz ICLNZPMVDAVJDJ-CHWSQXEVSA-N 2 2 276.384 0.953 50 0 CCAALP CC[NH+]1CCN(CC(=O)N[C@@H](C)c2[nH]cc(C)[nH+]2)CC1 ZINC000534638582 328334820 /nfs/dbraw/zinc/33/48/20/328334820.db2.gz DYBAUZMOEDDLQR-LBPRGKRZSA-N 2 2 279.388 0.533 50 0 CCAALP CC[N@H+]1CCC[C@@H]1C[NH2+]C[C@@H](O)COC[C@H]1CCCO1 ZINC000245228446 521639363 /nfs/dbraw/zinc/63/93/63/521639363.db2.gz YRDKALRBQVJZKD-RBSFLKMASA-N 2 2 286.416 0.617 50 0 CCAALP CC[N@@H+]1CCC[C@@H]1C[NH2+]C[C@@H](O)COC[C@H]1CCCO1 ZINC000245228446 521639360 /nfs/dbraw/zinc/63/93/60/521639360.db2.gz YRDKALRBQVJZKD-RBSFLKMASA-N 2 2 286.416 0.617 50 0 CCAALP O=C(NCc1ccccc1-n1cc[nH+]c1)[C@@H]1CC[NH2+]1 ZINC000670444277 545235387 /nfs/dbraw/zinc/23/53/87/545235387.db2.gz KRIMDJAQVJMADX-LBPRGKRZSA-N 2 2 256.309 0.850 50 0 CCAALP Cc1n[nH]c(C)c1CNC(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000670471693 545237279 /nfs/dbraw/zinc/23/72/79/545237279.db2.gz QFYWFHQERVXUST-UHFFFAOYSA-N 2 2 279.388 0.327 50 0 CCAALP Cc1n[nH]c(C)c1CNC(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000670471693 545237280 /nfs/dbraw/zinc/23/72/80/545237280.db2.gz QFYWFHQERVXUST-UHFFFAOYSA-N 2 2 279.388 0.327 50 0 CCAALP [NH3+][C@H](c1cccc(OC(F)(F)F)c1)C1(O)C[NH2+]C1 ZINC000958528349 631404992 /nfs/dbraw/zinc/40/49/92/631404992.db2.gz QDKUYPIWVYHDRE-SECBINFHSA-N 2 2 262.231 0.919 50 0 CCAALP Cc1nn(CCO)cc1C[N@@H+](C)C[C@]1(C)CC[NH+](C)C1 ZINC000952983872 649614661 /nfs/dbraw/zinc/61/46/61/649614661.db2.gz YGECQTNXZSAVQY-OAHLLOKOSA-N 2 2 280.416 0.957 50 0 CCAALP Cc1nn(CCO)cc1C[N@H+](C)C[C@]1(C)CC[NH+](C)C1 ZINC000952983872 649614664 /nfs/dbraw/zinc/61/46/64/649614664.db2.gz YGECQTNXZSAVQY-OAHLLOKOSA-N 2 2 280.416 0.957 50 0 CCAALP Cc1nn(CCO)cc1C[NH+](C)C[C@]1(C)CC[N@H+](C)C1 ZINC000952983872 649614666 /nfs/dbraw/zinc/61/46/66/649614666.db2.gz YGECQTNXZSAVQY-OAHLLOKOSA-N 2 2 280.416 0.957 50 0 CCAALP Cc1nn(CCO)cc1C[NH+](C)C[C@]1(C)CC[N@@H+](C)C1 ZINC000952983872 649614669 /nfs/dbraw/zinc/61/46/69/649614669.db2.gz YGECQTNXZSAVQY-OAHLLOKOSA-N 2 2 280.416 0.957 50 0 CCAALP C[C@H](C(=O)NCCc1[nH]cc[nH+]1)[NH+]1CCCCC1 ZINC000426423293 812796641 /nfs/dbraw/zinc/79/66/41/812796641.db2.gz FBOKLBKOJBZREN-LLVKDONJSA-N 2 2 250.346 0.943 50 0 CCAALP C[N@@H+]1CCCC[C@@H]1CC(=O)NCCc1[nH]cc[nH+]1 ZINC000426705661 812984549 /nfs/dbraw/zinc/98/45/49/812984549.db2.gz JDYCKWUSIROOCX-LLVKDONJSA-N 2 2 250.346 0.943 50 0 CCAALP C[N@H+]1CCCC[C@@H]1CC(=O)NCCc1[nH]cc[nH+]1 ZINC000426705661 812984556 /nfs/dbraw/zinc/98/45/56/812984556.db2.gz JDYCKWUSIROOCX-LLVKDONJSA-N 2 2 250.346 0.943 50 0 CCAALP C[NH2+]C[C@H]1CCCN(Cc2[nH+]ccn2CCOC)C1 ZINC000097743190 530001662 /nfs/dbraw/zinc/00/16/62/530001662.db2.gz RIKMMRSUWXRSGK-CYBMUJFWSA-N 2 2 266.389 0.961 50 0 CCAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCOCC2)[nH+]1 ZINC000000073496 347938252 /nfs/dbraw/zinc/93/82/52/347938252.db2.gz BMBIEKJDTGAZCY-UHFFFAOYSA-N 2 2 277.372 0.373 50 0 CCAALP CC[C@@H](C1N=NC(=S)N1CC[NH+]1CCOCC1)[NH+](C)C ZINC000019229944 348058820 /nfs/dbraw/zinc/05/88/20/348058820.db2.gz WGWFKINWKADQOB-NSHDSACASA-N 2 2 299.444 0.912 50 0 CCAALP Cc1n[nH]c(C)c1C[NH2+]C[C@@H](O)C[NH+]1CCCCC1 ZINC000065549594 348721092 /nfs/dbraw/zinc/72/10/92/348721092.db2.gz DRKWCLURIDBWFD-CYBMUJFWSA-N 2 2 266.389 0.963 50 0 CCAALP [NH3+]Cc1ccc(C(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)cc1 ZINC000062975632 348674607 /nfs/dbraw/zinc/67/46/07/348674607.db2.gz HTIHTOLHRKLDRU-OAHLLOKOSA-N 2 2 289.379 0.692 50 0 CCAALP CCOCC[NH+]1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000069561921 348852615 /nfs/dbraw/zinc/85/26/15/348852615.db2.gz RHOAEUCBWYRUND-UHFFFAOYSA-N 2 2 269.389 0.263 50 0 CCAALP C[C@@H]1C[N@H+](C)CCN1C(=O)c1ccc(-n2cc[nH+]c2)nn1 ZINC000089938587 349414725 /nfs/dbraw/zinc/41/47/25/349414725.db2.gz ODHZSSGXQAVRGD-LLVKDONJSA-N 2 2 286.339 0.438 50 0 CCAALP C[C@@H]1C[N@@H+](C)CCN1C(=O)c1ccc(-n2cc[nH+]c2)nn1 ZINC000089938587 349414726 /nfs/dbraw/zinc/41/47/26/349414726.db2.gz ODHZSSGXQAVRGD-LLVKDONJSA-N 2 2 286.339 0.438 50 0 CCAALP CCn1cc[nH+]c1[C@H]1CCC[N@H+](CCC(N)=O)C1 ZINC000091551444 180189923 /nfs/dbraw/zinc/18/99/23/180189923.db2.gz BPTYJPHVQSHPFO-NSHDSACASA-N 2 2 250.346 0.958 50 0 CCAALP CCn1cc[nH+]c1[C@H]1CCC[N@@H+](CCC(N)=O)C1 ZINC000091551444 180189924 /nfs/dbraw/zinc/18/99/24/180189924.db2.gz BPTYJPHVQSHPFO-NSHDSACASA-N 2 2 250.346 0.958 50 0 CCAALP O[C@]1(C[N@@H+]2CCCN(Cc3ccncc3)CC2)CC[NH2+]C1 ZINC000107114502 186159916 /nfs/dbraw/zinc/15/99/16/186159916.db2.gz WGFJGYBKAGJRDU-MRXNPFEDSA-N 2 2 290.411 0.314 50 0 CCAALP O[C@]1(C[N@H+]2CCCN(Cc3ccncc3)CC2)CC[NH2+]C1 ZINC000107114502 186159918 /nfs/dbraw/zinc/15/99/18/186159918.db2.gz WGFJGYBKAGJRDU-MRXNPFEDSA-N 2 2 290.411 0.314 50 0 CCAALP COCCn1cc[nH+]c1CN1C[C@H]([NH+](C)C)C[C@H]1CO ZINC000215801298 351937607 /nfs/dbraw/zinc/93/76/07/351937607.db2.gz BTMAKBLCVYLDGW-OLZOCXBDSA-N 2 2 282.388 0.026 50 0 CCAALP Cc1[nH+]ccn1CC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000297442092 200191542 /nfs/dbraw/zinc/19/15/42/200191542.db2.gz UZGWBOSBIXPLDZ-UHFFFAOYSA-N 2 2 299.378 0.931 50 0 CCAALP CC(C)[N@H+](C)CC(=O)N1CCN(C2=[NH+]C[C@@H](C)S2)CC1 ZINC000073118166 388974234 /nfs/dbraw/zinc/97/42/34/388974234.db2.gz ZQXCQLMICABQHH-GFCCVEGCSA-N 2 2 298.456 0.962 50 0 CCAALP CC(C)[N@@H+](C)CC(=O)N1CCN(C2=[NH+]C[C@@H](C)S2)CC1 ZINC000073118166 388974238 /nfs/dbraw/zinc/97/42/38/388974238.db2.gz ZQXCQLMICABQHH-GFCCVEGCSA-N 2 2 298.456 0.962 50 0 CCAALP COCCn1cc[nH+]c1CN1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000216082885 389132927 /nfs/dbraw/zinc/13/29/27/389132927.db2.gz SLOIPJUXOPAKJD-TXEJJXNPSA-N 2 2 250.346 0.181 50 0 CCAALP O=C(NCc1c[nH+]c2ccccn12)NC[C@@H]1CCC[NH2+]1 ZINC000426525845 389671111 /nfs/dbraw/zinc/67/11/11/389671111.db2.gz HTPUYXXMNZDCAQ-NSHDSACASA-N 2 2 273.340 0.886 50 0 CCAALP [NH3+]CC(=O)N1CC[NH+](CCOCc2ccccc2)CC1 ZINC000008700939 170346722 /nfs/dbraw/zinc/34/67/22/170346722.db2.gz YRRSFAMJMZPNNR-UHFFFAOYSA-N 2 2 277.368 0.306 50 0 CCAALP Cc1noc(C)c1C[N@@H+](C)C[C@]1(O)C[NH2+]CCOC1 ZINC000077353784 177256148 /nfs/dbraw/zinc/25/61/48/177256148.db2.gz YHGHLQOLTCFTFB-CYBMUJFWSA-N 2 2 269.345 0.074 50 0 CCAALP Cc1noc(C)c1C[N@H+](C)C[C@]1(O)C[NH2+]CCOC1 ZINC000077353784 177256149 /nfs/dbraw/zinc/25/61/49/177256149.db2.gz YHGHLQOLTCFTFB-CYBMUJFWSA-N 2 2 269.345 0.074 50 0 CCAALP CCCn1cc[nH+]c1CN1CCO[C@@H](CC[NH3+])C1 ZINC000097632104 278994085 /nfs/dbraw/zinc/99/40/85/278994085.db2.gz NPDPYQLPPUMRJH-LBPRGKRZSA-N 2 2 252.362 0.843 50 0 CCAALP CCCOCC[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC000952977242 614937082 /nfs/dbraw/zinc/93/70/82/614937082.db2.gz PPAGDMXVIUNOER-AWEZNQCLSA-N 2 2 283.416 0.651 50 0 CCAALP Cc1[nH+]c(N2CCOCC2)ccc1NC(=O)[C@@H](C)[NH3+] ZINC000157733898 136396178 /nfs/dbraw/zinc/39/61/78/136396178.db2.gz RLDMJRQGILGPAQ-SECBINFHSA-N 2 2 264.329 0.512 50 0 CCAALP O=C(N1CC[NH2+]CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019273652 348058976 /nfs/dbraw/zinc/05/89/76/348058976.db2.gz MCOHNTQAHQKXGO-UHFFFAOYSA-N 2 2 288.395 0.829 50 0 CCAALP CC1CC[NH+](C[C@H](O)CN2CCc3c([nH+]cn3C)C2)CC1 ZINC000069463644 348846667 /nfs/dbraw/zinc/84/66/67/348846667.db2.gz ILYLNAGSWAOQAO-AWEZNQCLSA-N 2 2 292.427 0.871 50 0 CCAALP C[N@H+](CC(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1)C1CC1 ZINC000075603863 349040821 /nfs/dbraw/zinc/04/08/21/349040821.db2.gz XFMUYRCPGRUBHL-AWEZNQCLSA-N 2 2 297.443 0.632 50 0 CCAALP C[N@@H+](CC(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1)C1CC1 ZINC000075603863 349040823 /nfs/dbraw/zinc/04/08/23/349040823.db2.gz XFMUYRCPGRUBHL-AWEZNQCLSA-N 2 2 297.443 0.632 50 0 CCAALP C[C@@H]1CN(C(=O)CCn2cc[nH+]c2)C[C@H]1[NH+]1CCOCC1 ZINC000076051790 349066661 /nfs/dbraw/zinc/06/66/61/349066661.db2.gz KPGHKVPSXLYXRC-ZIAGYGMSSA-N 2 2 292.383 0.452 50 0 CCAALP Cc1[nH+]ccn1-c1ccc(NC(=O)[C@H]2COCC[NH2+]2)cn1 ZINC000088358218 349361846 /nfs/dbraw/zinc/36/18/46/349361846.db2.gz FOIZWPSJXCHXKK-GFCCVEGCSA-N 2 2 287.323 0.503 50 0 CCAALP c1cn(C2CC2)c(CN2CCN([C@H]3CC[NH2+]C3)CC2)[nH+]1 ZINC000244691559 352310509 /nfs/dbraw/zinc/31/05/09/352310509.db2.gz JEZBNPDLWLFDPL-AWEZNQCLSA-N 2 2 275.400 0.698 50 0 CCAALP CCc1nnc(CNC(=O)C[N@H+](C)C2CC[NH2+]CC2)s1 ZINC000584892187 359231725 /nfs/dbraw/zinc/23/17/25/359231725.db2.gz OGCBXZZBSBQZDC-UHFFFAOYSA-N 2 2 297.428 0.401 50 0 CCAALP CCc1nnc(CNC(=O)C[N@@H+](C)C2CC[NH2+]CC2)s1 ZINC000584892187 359231731 /nfs/dbraw/zinc/23/17/31/359231731.db2.gz OGCBXZZBSBQZDC-UHFFFAOYSA-N 2 2 297.428 0.401 50 0 CCAALP O[C@@H]1CCC[N@@H+](C2CCN(Cc3[nH]cc[nH+]3)CC2)C1 ZINC000072432998 388963805 /nfs/dbraw/zinc/96/38/05/388963805.db2.gz PDWUAUGBHSAMGE-CYBMUJFWSA-N 2 2 264.373 0.831 50 0 CCAALP O[C@@H]1CCC[N@H+](C2CCN(Cc3[nH]cc[nH+]3)CC2)C1 ZINC000072432998 388963809 /nfs/dbraw/zinc/96/38/09/388963809.db2.gz PDWUAUGBHSAMGE-CYBMUJFWSA-N 2 2 264.373 0.831 50 0 CCAALP COCCn1c[nH+]cc1CNC(=O)[C@@H](C)[NH+](C)C ZINC000426359852 389663660 /nfs/dbraw/zinc/66/36/60/389663660.db2.gz NLEKPXDQZVOXTK-SNVBAGLBSA-N 2 2 254.334 0.096 50 0 CCAALP [NH3+]C[C@H]1CCCN1C(=O)Cc1cn2ccccc2[nH+]1 ZINC000238039903 131074293 /nfs/dbraw/zinc/07/42/93/131074293.db2.gz LIKSDJXVVRCAGF-GFCCVEGCSA-N 2 2 258.325 0.827 50 0 CCAALP Cc1[nH+]c[nH]c1CSCCNC(=O)[C@@H]1C[NH2+]CCO1 ZINC000072153423 176327970 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/nfs/dbraw/zinc/34/94/88/328349488.db2.gz SEIQFCCSPHWYMN-UHFFFAOYSA-N 2 2 283.416 0.746 50 0 CCAALP Cc1c[nH]c(CN2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)[nH+]1 ZINC000097601057 349644336 /nfs/dbraw/zinc/64/43/36/349644336.db2.gz AUVASCCGSKUETR-STQMWFEESA-N 2 2 264.373 0.749 50 0 CCAALP O=C(C[NH+]1CCCCCC1)NCCc1c[nH+]c[nH]1 ZINC000065385100 348712657 /nfs/dbraw/zinc/71/26/57/348712657.db2.gz HQHYNVCCFGZKKK-UHFFFAOYSA-N 2 2 250.346 0.944 50 0 CCAALP O=C(C[NH+]1CCCCCC1)NCCc1c[nH]c[nH+]1 ZINC000065385100 348712663 /nfs/dbraw/zinc/71/26/63/348712663.db2.gz HQHYNVCCFGZKKK-UHFFFAOYSA-N 2 2 250.346 0.944 50 0 CCAALP NC(=O)[C@H]1CCC[N@@H+]1C[C@]1(O)CCC[NH+]2CCCC[C@@H]21 ZINC000063856062 348694320 /nfs/dbraw/zinc/69/43/20/348694320.db2.gz RUCRBEMYFGIZDG-UMVBOHGHSA-N 2 2 281.400 0.316 50 0 CCAALP NC(=O)[C@H]1CCC[N@H+]1C[C@]1(O)CCC[NH+]2CCCC[C@@H]21 ZINC000063856062 348694323 /nfs/dbraw/zinc/69/43/23/348694323.db2.gz RUCRBEMYFGIZDG-UMVBOHGHSA-N 2 2 281.400 0.316 50 0 CCAALP NC(=O)[C@H]1CCC[NH+]1C[C@]1(O)CCC[N@@H+]2CCCC[C@@H]21 ZINC000063856062 348694329 /nfs/dbraw/zinc/69/43/29/348694329.db2.gz RUCRBEMYFGIZDG-UMVBOHGHSA-N 2 2 281.400 0.316 50 0 CCAALP NC(=O)[C@H]1CCC[NH+]1C[C@]1(O)CCC[N@H+]2CCCC[C@@H]21 ZINC000063856062 348694331 /nfs/dbraw/zinc/69/43/31/348694331.db2.gz RUCRBEMYFGIZDG-UMVBOHGHSA-N 2 2 281.400 0.316 50 0 CCAALP COCC(=O)N1CCC[N@H+](C)C2(CC[NH+](C)CC2)C1 ZINC000067514509 348776602 /nfs/dbraw/zinc/77/66/02/348776602.db2.gz RWWAGQMTRQOSBX-UHFFFAOYSA-N 2 2 269.389 0.261 50 0 CCAALP COCC(=O)N1CCC[N@@H+](C)C2(CC[NH+](C)CC2)C1 ZINC000067514509 348776606 /nfs/dbraw/zinc/77/66/06/348776606.db2.gz RWWAGQMTRQOSBX-UHFFFAOYSA-N 2 2 269.389 0.261 50 0 CCAALP CC(C)(C)[C@H](Cn1cc[nH+]c1)NC(=O)C1([NH3+])CC1 ZINC000071762789 348910795 /nfs/dbraw/zinc/91/07/95/348910795.db2.gz WSDRFEGHHGHQAR-JTQLQIEISA-N 2 2 250.346 0.905 50 0 CCAALP COC[C@@H](O)C[N@@H+]1CCC[C@H](Cc2[nH+]ccn2C)C1 ZINC000090004242 349420178 /nfs/dbraw/zinc/42/01/78/349420178.db2.gz CGDSHTZYWIGCMX-OLZOCXBDSA-N 2 2 267.373 0.682 50 0 CCAALP COC[C@@H](O)C[N@H+]1CCC[C@H](Cc2[nH+]ccn2C)C1 ZINC000090004242 349420180 /nfs/dbraw/zinc/42/01/80/349420180.db2.gz CGDSHTZYWIGCMX-OLZOCXBDSA-N 2 2 267.373 0.682 50 0 CCAALP OC[C@H]1CN(Cc2c[nH+]c[nH]2)C[C@H]1C[NH+]1CCCCC1 ZINC000091445025 180156567 /nfs/dbraw/zinc/15/65/67/180156567.db2.gz DGTGOISEGRUMSX-ZIAGYGMSSA-N 2 2 278.400 0.936 50 0 CCAALP CC[C@@H]1CN(Cc2[nH+]ccn2C)CC[N@@H+]1C[C@H](C)O ZINC000106929211 186152357 /nfs/dbraw/zinc/15/23/57/186152357.db2.gz KROZNHSGVHKGSN-QWHCGFSZSA-N 2 2 266.389 0.697 50 0 CCAALP CC[C@@H]1CN(Cc2[nH+]ccn2C)CC[N@H+]1C[C@H](C)O ZINC000106929211 186152358 /nfs/dbraw/zinc/15/23/58/186152358.db2.gz KROZNHSGVHKGSN-QWHCGFSZSA-N 2 2 266.389 0.697 50 0 CCAALP CN(CCn1cc[nH+]c1)c1cc([C@H]2CCOC2)[nH+]c(N)n1 ZINC000299789502 354052615 /nfs/dbraw/zinc/05/26/15/354052615.db2.gz VYLFSKKSXJQHDO-NSHDSACASA-N 2 2 288.355 0.896 50 0 CCAALP CCOC(=O)[C@H]1CCC[N@@H+]1CCC(=O)N1CC[NH+](C)CC1 ZINC000330031595 354286999 /nfs/dbraw/zinc/28/69/99/354286999.db2.gz ARDDTAXSMBTTTE-CYBMUJFWSA-N 2 2 297.399 0.178 50 0 CCAALP CCOC(=O)[C@H]1CCC[N@H+]1CCC(=O)N1CC[NH+](C)CC1 ZINC000330031595 354287004 /nfs/dbraw/zinc/28/70/04/354287004.db2.gz ARDDTAXSMBTTTE-CYBMUJFWSA-N 2 2 297.399 0.178 50 0 CCAALP COCCn1c[nH+]c2c1CCNC21CC[NH2+]CC1 ZINC000096032948 285193972 /nfs/dbraw/zinc/19/39/72/285193972.db2.gz QZZBVVZKCOMFTE-UHFFFAOYSA-N 2 2 250.346 0.254 50 0 CCAALP O=C(C[N@H+]1CCCN(Cc2c[nH+]c[nH]2)CC1)N1CCCC1 ZINC000180009951 389665079 /nfs/dbraw/zinc/66/50/79/389665079.db2.gz MBBWMIFCQMFXMN-UHFFFAOYSA-N 2 2 291.399 0.540 50 0 CCAALP Cc1[nH+]c[nH]c1CNC(=O)Cc1ccc(OCC[NH3+])cc1 ZINC000426487830 389669168 /nfs/dbraw/zinc/66/91/68/389669168.db2.gz CUYZFIDLUIADLJ-UHFFFAOYSA-N 2 2 288.351 0.915 50 0 CCAALP C[NH+](C)C[C@](C)(O)C[NH2+][C@H]1CC[N@@H+]2CCC[C@@H]2C1 ZINC000090776331 289222651 /nfs/dbraw/zinc/22/26/51/289222651.db2.gz NYPLLELCFRUTBY-BFHYXJOUSA-N 3 2 255.406 0.515 50 0 CCAALP C[NH+](C)C[C@](C)(O)C[NH2+][C@H]1CC[N@H+]2CCC[C@@H]2C1 ZINC000090776331 289222655 /nfs/dbraw/zinc/22/26/55/289222655.db2.gz NYPLLELCFRUTBY-BFHYXJOUSA-N 3 2 255.406 0.515 50 0 CCAALP Cn1cc[nH+]c1CNc1cc([C@H]2CCOC2)[nH+]c(N)n1 ZINC000426498533 411819544 /nfs/dbraw/zinc/81/95/44/411819544.db2.gz KJNHJZZLPVFHBK-VIFPVBQESA-N 2 2 274.328 0.330 50 0 CCAALP COc1cc(NCC[NH+]2CCC(CO)CC2)nc(N)[nH+]1 ZINC000534580348 411829857 /nfs/dbraw/zinc/82/98/57/411829857.db2.gz MTCHNILMHZQBMO-UHFFFAOYSA-N 2 2 281.360 0.184 50 0 CCAALP Cc1c(C)n(CC[NH+]2CCOCC2)c2nc[nH+]c(N)c12 ZINC000020573448 171256029 /nfs/dbraw/zinc/25/60/29/171256029.db2.gz FJWKFDWILVJCLY-UHFFFAOYSA-N 2 2 275.356 0.963 50 0 CCAALP CN(Cc1cc2n(n1)CCC[NH2+]C2)Cc1[nH]cc[nH+]1 ZINC000072145404 176325159 /nfs/dbraw/zinc/32/51/59/176325159.db2.gz VAFQTXFAJLTJGM-UHFFFAOYSA-N 2 2 260.345 0.732 50 0 CCAALP CC[NH+](CC)CC(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000072278601 176357138 /nfs/dbraw/zinc/35/71/38/176357138.db2.gz AMHNRTSWZSVKHE-LLVKDONJSA-N 2 2 250.346 0.656 50 0 CCAALP Cc1[nH+]c2ccccn2c1CC(=O)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077440790 177269561 /nfs/dbraw/zinc/26/95/61/177269561.db2.gz CHPUUJREYBNCDR-DGCLKSJQSA-N 2 2 288.351 0.024 50 0 CCAALP CCn1cc[nH+]c1CN(C)C[C@@]1(O)CCC[NH2+]C1 ZINC000077457557 177271012 /nfs/dbraw/zinc/27/10/12/177271012.db2.gz FFKFLXASXYJJDT-CYBMUJFWSA-N 2 2 252.362 0.449 50 0 CCAALP CCc1[nH+]ccn1CCNC(=O)C[N@@H+]1CCC[C@H](O)C1 ZINC000230492309 570317297 /nfs/dbraw/zinc/31/72/97/570317297.db2.gz LQFRFCQFHIXJTQ-LBPRGKRZSA-N 2 2 280.372 0.018 50 0 CCAALP CCc1[nH+]ccn1CCNC(=O)C[N@H+]1CCC[C@H](O)C1 ZINC000230492309 570317303 /nfs/dbraw/zinc/31/73/03/570317303.db2.gz LQFRFCQFHIXJTQ-LBPRGKRZSA-N 2 2 280.372 0.018 50 0 CCAALP C[N@@H+]1CC[C@@H](O)[C@H](C[NH+](CCO)Cc2cccs2)C1 ZINC000020820071 651058287 /nfs/dbraw/zinc/05/82/87/651058287.db2.gz FSZGZXFUXGBZNP-GXTWGEPZSA-N 2 2 284.425 0.855 50 0 CCAALP C[N@H+]1CC[C@@H](O)[C@H](C[NH+](CCO)Cc2cccs2)C1 ZINC000020820071 651058290 /nfs/dbraw/zinc/05/82/90/651058290.db2.gz FSZGZXFUXGBZNP-GXTWGEPZSA-N 2 2 284.425 0.855 50 0 CCAALP C[NH+]1CC[C@@H](O)[C@H](C[N@H+](CCO)Cc2cccs2)C1 ZINC000020820071 651058292 /nfs/dbraw/zinc/05/82/92/651058292.db2.gz FSZGZXFUXGBZNP-GXTWGEPZSA-N 2 2 284.425 0.855 50 0 CCAALP C[NH+]1CC[C@@H](O)[C@H](C[N@@H+](CCO)Cc2cccs2)C1 ZINC000020820071 651058294 /nfs/dbraw/zinc/05/82/94/651058294.db2.gz FSZGZXFUXGBZNP-GXTWGEPZSA-N 2 2 284.425 0.855 50 0 CCAALP Cn1cc[nH+]c1CCNC(=O)C[C@H]1CCCC[N@@H+]1C ZINC000426368415 812760347 /nfs/dbraw/zinc/76/03/47/812760347.db2.gz YVJHWEFROYAWHF-GFCCVEGCSA-N 2 2 264.373 0.953 50 0 CCAALP Cn1cc[nH+]c1CCNC(=O)C[C@H]1CCCC[N@H+]1C ZINC000426368415 812760356 /nfs/dbraw/zinc/76/03/56/812760356.db2.gz YVJHWEFROYAWHF-GFCCVEGCSA-N 2 2 264.373 0.953 50 0 CCAALP C[C@@H](CS(C)(=O)=O)[NH2+]CC1(Cn2cc[nH+]c2)CC1 ZINC000821381945 821463424 /nfs/dbraw/zinc/46/34/24/821463424.db2.gz QIXCGVZQNYBGLR-NSHDSACASA-N 2 2 271.386 0.686 50 0 CCAALP CC[C@H](Cn1cc[nH+]c1)NC(=O)CCC[NH+]1CCOCC1 ZINC000822619973 821490987 /nfs/dbraw/zinc/49/09/87/821490987.db2.gz VKKNFIHYWGSMSH-CQSZACIVSA-N 2 2 294.399 0.890 50 0 CCAALP O=S1(=O)CC[C@H](CC[N@H+]2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)C1 ZINC000828394690 821770152 /nfs/dbraw/zinc/77/01/52/821770152.db2.gz HCIQBHAWORLYHH-PDWCTOEPSA-N 2 2 284.425 0.493 50 0 CCAALP O=S1(=O)CC[C@H](CC[N@@H+]2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)C1 ZINC000828394690 821770157 /nfs/dbraw/zinc/77/01/57/821770157.db2.gz HCIQBHAWORLYHH-PDWCTOEPSA-N 2 2 284.425 0.493 50 0 CCAALP C[N@H+]1[C@@H]2CC[C@H]1CC(OC(=O)CC[NH+]1CCOCC1)C2 ZINC000000235628 347942549 /nfs/dbraw/zinc/94/25/49/347942549.db2.gz JBICFMQWCKPGRR-PBWFPOADSA-N 2 2 282.384 0.877 50 0 CCAALP C[N@@H+]1[C@@H]2CC[C@H]1CC(OC(=O)CC[NH+]1CCOCC1)C2 ZINC000000235628 347942551 /nfs/dbraw/zinc/94/25/51/347942551.db2.gz JBICFMQWCKPGRR-PBWFPOADSA-N 2 2 282.384 0.877 50 0 CCAALP C[C@@H]1C[N@@H+](CC(=O)NCCCn2cc[nH+]c2)C[C@H](C)O1 ZINC000019791342 348070101 /nfs/dbraw/zinc/07/01/01/348070101.db2.gz QVSYULQEGDAVAT-BETUJISGSA-N 2 2 280.372 0.499 50 0 CCAALP C[C@@H]1C[N@H+](CC(=O)NCCCn2cc[nH+]c2)C[C@H](C)O1 ZINC000019791342 348070102 /nfs/dbraw/zinc/07/01/02/348070102.db2.gz QVSYULQEGDAVAT-BETUJISGSA-N 2 2 280.372 0.499 50 0 CCAALP COC(=O)[C@H](C)[NH+]1CCC(C[NH+]2CCOCC2)CC1 ZINC000051959204 348500713 /nfs/dbraw/zinc/50/07/13/348500713.db2.gz KYHWYZLPLWBQJF-LBPRGKRZSA-N 2 2 270.373 0.592 50 0 CCAALP C[N@@H+](Cc1nnnn1C1CC1)CC1CC[NH+](CCO)CC1 ZINC000069948988 348867170 /nfs/dbraw/zinc/86/71/70/348867170.db2.gz JYVWSMGABVDPKN-UHFFFAOYSA-N 2 2 294.403 0.144 50 0 CCAALP C[N@H+](Cc1nnnn1C1CC1)CC1CC[NH+](CCO)CC1 ZINC000069948988 348867173 /nfs/dbraw/zinc/86/71/73/348867173.db2.gz JYVWSMGABVDPKN-UHFFFAOYSA-N 2 2 294.403 0.144 50 0 CCAALP CCc1nc(C[N@H+](C)CC2CC[NH+](CCO)CC2)no1 ZINC000069948983 348867186 /nfs/dbraw/zinc/86/71/86/348867186.db2.gz KAXUYOCBFZUILQ-UHFFFAOYSA-N 2 2 282.388 0.768 50 0 CCAALP CCc1nc(C[N@@H+](C)CC2CC[NH+](CCO)CC2)no1 ZINC000069948983 348867188 /nfs/dbraw/zinc/86/71/88/348867188.db2.gz KAXUYOCBFZUILQ-UHFFFAOYSA-N 2 2 282.388 0.768 50 0 CCAALP CN(CCC[NH+](C)C)c1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000218949350 351963182 /nfs/dbraw/zinc/96/31/82/351963182.db2.gz GONZYMOWQFHSFO-UHFFFAOYSA-N 3 2 278.404 0.651 50 0 CCAALP CCc1[nH+]ccn1CCNC(=O)C[N@@H+]1CCC[C@@H](O)C1 ZINC000223797478 351990271 /nfs/dbraw/zinc/99/02/71/351990271.db2.gz LQFRFCQFHIXJTQ-GFCCVEGCSA-N 2 2 280.372 0.018 50 0 CCAALP CCc1[nH+]ccn1CCNC(=O)C[N@H+]1CCC[C@@H](O)C1 ZINC000223797478 351990273 /nfs/dbraw/zinc/99/02/73/351990273.db2.gz LQFRFCQFHIXJTQ-GFCCVEGCSA-N 2 2 280.372 0.018 50 0 CCAALP Cc1cc(N(C)C)nc(N2CC[N@@H+](C[C@H](C)O)[C@H](C)C2)[nH+]1 ZINC000241644289 352305586 /nfs/dbraw/zinc/30/55/86/352305586.db2.gz PPSOJJOAYZYLJI-OLZOCXBDSA-N 2 2 293.415 0.742 50 0 CCAALP Cc1cc(N(C)C)nc(N2CC[N@H+](C[C@H](C)O)[C@H](C)C2)[nH+]1 ZINC000241644289 352305591 /nfs/dbraw/zinc/30/55/91/352305591.db2.gz PPSOJJOAYZYLJI-OLZOCXBDSA-N 2 2 293.415 0.742 50 0 CCAALP Cc1nc(NCC2([NH+]3CCOCC3)CCOCC2)cc[nH+]1 ZINC000334029141 354836716 /nfs/dbraw/zinc/83/67/16/354836716.db2.gz JODKNMUOWGWHOH-UHFFFAOYSA-N 2 2 292.383 0.500 50 0 CCAALP CNC(=O)[C@@H]([NH2+]C1CC[NH+]([C@@H]2CCOC2)CC1)C(C)C ZINC000656255895 412774543 /nfs/dbraw/zinc/77/45/43/412774543.db2.gz RITFGKZOECUDRR-KGLIPLIRSA-N 2 2 283.416 0.600 50 0 CCAALP COCC1(CNc2nc(N)[nH+]c3c2CC[NH2+]CC3)CC1 ZINC000072462738 388964251 /nfs/dbraw/zinc/96/42/51/388964251.db2.gz AKAXOACCLOWXBA-UHFFFAOYSA-N 2 2 277.372 0.586 50 0 CCAALP COCCn1c[nH+]cc1CN1CC2(CC[NH2+]CC2)OC1=O ZINC000095497062 389042371 /nfs/dbraw/zinc/04/23/71/389042371.db2.gz WLIMSOKOKQMFQZ-UHFFFAOYSA-N 2 2 294.355 0.604 50 0 CCAALP COC[C@H](O)C[N@@H+]1CCC[C@H](Cc2[nH+]ccn2C)C1 ZINC000129512342 389189163 /nfs/dbraw/zinc/18/91/63/389189163.db2.gz CGDSHTZYWIGCMX-CHWSQXEVSA-N 2 2 267.373 0.682 50 0 CCAALP COC[C@H](O)C[N@H+]1CCC[C@H](Cc2[nH+]ccn2C)C1 ZINC000129512342 389189165 /nfs/dbraw/zinc/18/91/65/389189165.db2.gz CGDSHTZYWIGCMX-CHWSQXEVSA-N 2 2 267.373 0.682 50 0 CCAALP C[N@@H+]1CCN(C(=O)CCC(F)(F)F)[C@H](C[NH3+])C1 ZINC000122650699 389153366 /nfs/dbraw/zinc/15/33/66/389153366.db2.gz PPZZSFGTGYJKLO-MRVPVSSYSA-N 2 2 253.268 0.430 50 0 CCAALP C[N@H+]1CCN(C(=O)CCC(F)(F)F)[C@H](C[NH3+])C1 ZINC000122650699 389153367 /nfs/dbraw/zinc/15/33/67/389153367.db2.gz PPZZSFGTGYJKLO-MRVPVSSYSA-N 2 2 253.268 0.430 50 0 CCAALP C[C@@H](C(=O)NCC1(C[NH+]2CCOCC2)CC1)n1cc[nH+]c1 ZINC000426424426 389666343 /nfs/dbraw/zinc/66/63/43/389666343.db2.gz XZCYXBRDFFEQLC-ZDUSSCGKSA-N 2 2 292.383 0.673 50 0 CCAALP CC(C)[N@H+](C)CC(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000072278697 176357349 /nfs/dbraw/zinc/35/73/49/176357349.db2.gz QEULKYZUXJIKIY-LLVKDONJSA-N 2 2 250.346 0.654 50 0 CCAALP CC(C)[N@@H+](C)CC(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000072278697 176357350 /nfs/dbraw/zinc/35/73/50/176357350.db2.gz QEULKYZUXJIKIY-LLVKDONJSA-N 2 2 250.346 0.654 50 0 CCAALP C[N@H+](CC(=O)NC[C@H]1CCCCO1)C1CC[NH2+]CC1 ZINC000534659588 328342223 /nfs/dbraw/zinc/34/22/23/328342223.db2.gz OMCJGVRXQTYDPA-CYBMUJFWSA-N 2 2 269.389 0.356 50 0 CCAALP C[N@@H+](CC(=O)NC[C@H]1CCCCO1)C1CC[NH2+]CC1 ZINC000534659588 328342224 /nfs/dbraw/zinc/34/22/24/328342224.db2.gz OMCJGVRXQTYDPA-CYBMUJFWSA-N 2 2 269.389 0.356 50 0 CCAALP O=C(NCCc1cn2ccccc2[nH+]1)[C@@H]1C=CC[NH2+]1 ZINC000534656611 328340191 /nfs/dbraw/zinc/34/01/91/328340191.db2.gz XHLRCUDLTIZOBC-LBPRGKRZSA-N 2 2 256.309 0.521 50 0 CCAALP O=C(NCCc1cn2ccccc2[nH+]1)[C@H]1C=CC[NH2+]1 ZINC000534656610 328340233 /nfs/dbraw/zinc/34/02/33/328340233.db2.gz XHLRCUDLTIZOBC-GFCCVEGCSA-N 2 2 256.309 0.521 50 0 CCAALP Cn1cc(NC(=O)C[N@H+]2C[C@H]3CC[C@@H](C2)[C@H]3[NH3+])cn1 ZINC000534662004 328350114 /nfs/dbraw/zinc/35/01/14/328350114.db2.gz RJLVMFQJBXYLMR-IWIIMEHWSA-N 2 2 263.345 0.028 50 0 CCAALP Cn1cc(NC(=O)C[N@@H+]2C[C@H]3CC[C@@H](C2)[C@H]3[NH3+])cn1 ZINC000534662004 328350115 /nfs/dbraw/zinc/35/01/15/328350115.db2.gz RJLVMFQJBXYLMR-IWIIMEHWSA-N 2 2 263.345 0.028 50 0 CCAALP C[C@H]([NH3+])C(=O)N1CCC[C@H](Cc2[nH+]ccn2C)C1 ZINC000157534450 524816356 /nfs/dbraw/zinc/81/63/56/524816356.db2.gz DWEJJUOJGUACOD-WDEREUQCSA-N 2 2 250.346 0.548 50 0 CCAALP Cn1cc[nH+]c1CC[NH+]1CCN(C(=O)C2CCC2)CC1 ZINC000670443478 545235431 /nfs/dbraw/zinc/23/54/31/545235431.db2.gz CRFOYCVOULHPBU-UHFFFAOYSA-N 2 2 276.384 0.907 50 0 CCAALP Cc1n[nH]c(C)c1CCNC(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000670460795 545236565 /nfs/dbraw/zinc/23/65/65/545236565.db2.gz XUDVPNRCHUCNMV-UHFFFAOYSA-N 2 2 293.415 0.369 50 0 CCAALP Cc1n[nH]c(C)c1CCNC(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000670460795 545236566 /nfs/dbraw/zinc/23/65/66/545236566.db2.gz XUDVPNRCHUCNMV-UHFFFAOYSA-N 2 2 293.415 0.369 50 0 CCAALP C[NH2+]C1CC(C(=O)NCC[N@@H+]2CCOC(C)(C)C2)C1 ZINC000888096754 616935502 /nfs/dbraw/zinc/93/55/02/616935502.db2.gz PJGUEUIDQUTTAK-UHFFFAOYSA-N 2 2 269.389 0.211 50 0 CCAALP C[NH2+]C1CC(C(=O)NCC[N@H+]2CCOC(C)(C)C2)C1 ZINC000888096754 616935506 /nfs/dbraw/zinc/93/55/06/616935506.db2.gz PJGUEUIDQUTTAK-UHFFFAOYSA-N 2 2 269.389 0.211 50 0 CCAALP C[NH+](C)C1(CNc2nccc(N)n2)CC[NH+](C)CC1 ZINC000823759462 821534700 /nfs/dbraw/zinc/53/47/00/821534700.db2.gz JSFXUQIKHLAWFZ-UHFFFAOYSA-N 2 2 264.377 0.497 50 0 CCAALP Nc1[nH+]c(NCC2(C[NH+]3CCCC3)CC2)cc2nncn21 ZINC000827587241 821681933 /nfs/dbraw/zinc/68/19/33/821681933.db2.gz LUAGFSQLMADQPX-UHFFFAOYSA-N 2 2 287.371 0.994 50 0 CCAALP Cc1cc(C)nc(NC(=[NH2+])NCCc2c[nH]c[nH+]2)n1 ZINC000001409311 347955210 /nfs/dbraw/zinc/95/52/10/347955210.db2.gz OLRHRIKWSZWWQB-UHFFFAOYSA-N 2 2 259.317 0.996 50 0 CCAALP Cc1cc(C)nc(NC(=[NH2+])NCCc2c[nH+]c[nH]2)n1 ZINC000001409311 347955213 /nfs/dbraw/zinc/95/52/13/347955213.db2.gz OLRHRIKWSZWWQB-UHFFFAOYSA-N 2 2 259.317 0.996 50 0 CCAALP Cc1nc(C[N@@H+](C)CC2CC[NH+](C[C@H](C)O)CC2)no1 ZINC000069773458 348860176 /nfs/dbraw/zinc/86/01/76/348860176.db2.gz PISWXFRXUYDHKF-NSHDSACASA-N 2 2 282.388 0.903 50 0 CCAALP Cc1nc(C[N@H+](C)CC2CC[NH+](C[C@H](C)O)CC2)no1 ZINC000069773458 348860180 /nfs/dbraw/zinc/86/01/80/348860180.db2.gz PISWXFRXUYDHKF-NSHDSACASA-N 2 2 282.388 0.903 50 0 CCAALP C[C@H]1CN(C(=O)CCn2cc[nH+]c2)C[C@H]1[NH+]1CCOCC1 ZINC000076051795 349066716 /nfs/dbraw/zinc/06/67/16/349066716.db2.gz KPGHKVPSXLYXRC-UONOGXRCSA-N 2 2 292.383 0.452 50 0 CCAALP Cc1n[nH]c(C)c1[C@@H]([NH3+])C(=O)NCCCc1[nH]cc[nH+]1 ZINC000220487512 351973210 /nfs/dbraw/zinc/97/32/10/351973210.db2.gz DQMBFYFGABQZOM-GFCCVEGCSA-N 2 2 276.344 0.498 50 0 CCAALP C[NH+](C)C1(CNC(=O)c2ccc[nH]2)CC[NH+](C)CC1 ZINC000220687620 351974578 /nfs/dbraw/zinc/97/45/78/351974578.db2.gz GZCBNWSNTUGABA-UHFFFAOYSA-N 2 2 264.373 0.771 50 0 CCAALP C[C@H](C(=O)NCC1(O)CC[NH+](C)CC1)n1cc[nH+]c1 ZINC000252499184 352517251 /nfs/dbraw/zinc/51/72/51/352517251.db2.gz RWTHDSQDEMOQSP-LLVKDONJSA-N 2 2 266.345 0.017 50 0 CCAALP Cc1cccnc1C[NH+]1CCN(C(=O)[C@H]2C=CC[NH2+]2)CC1 ZINC000299799764 354054196 /nfs/dbraw/zinc/05/41/96/354054196.db2.gz ZXPBFVRBGPXKBE-CQSZACIVSA-N 2 2 286.379 0.562 50 0 CCAALP CN(C)c1ncc(C[NH+]2CCN([C@H]3CC[NH2+]C3)CC2)cn1 ZINC000352693353 356055939 /nfs/dbraw/zinc/05/59/39/356055939.db2.gz KIHHBVBWGNJSCM-AWEZNQCLSA-N 2 2 290.415 0.022 50 0 CCAALP Cc1c[nH+]c(N2CC[C@](O)(C[NH+](C)C)C2)nc1N(C)C ZINC000072478905 388965653 /nfs/dbraw/zinc/96/56/53/388965653.db2.gz HGRUXFGIJGTLGF-AWEZNQCLSA-N 2 2 279.388 0.354 50 0 CCAALP C1C[C@H]([N@@H+]2CCC[C@@H]([NH+]3CCOCC3)CC2)CO1 ZINC000408522768 389373581 /nfs/dbraw/zinc/37/35/81/389373581.db2.gz DDMJGNVFLIKMMP-KGLIPLIRSA-N 2 2 254.374 0.962 50 0 CCAALP C1C[C@H]([N@H+]2CCC[C@@H]([NH+]3CCOCC3)CC2)CO1 ZINC000408522768 389373587 /nfs/dbraw/zinc/37/35/87/389373587.db2.gz DDMJGNVFLIKMMP-KGLIPLIRSA-N 2 2 254.374 0.962 50 0 CCAALP C1C[C@@H]([N@@H+]2CCC[C@H]([NH+]3CCOCC3)CC2)CO1 ZINC000408522769 389373731 /nfs/dbraw/zinc/37/37/31/389373731.db2.gz DDMJGNVFLIKMMP-UONOGXRCSA-N 2 2 254.374 0.962 50 0 CCAALP C1C[C@@H]([N@H+]2CCC[C@H]([NH+]3CCOCC3)CC2)CO1 ZINC000408522769 389373736 /nfs/dbraw/zinc/37/37/36/389373736.db2.gz DDMJGNVFLIKMMP-UONOGXRCSA-N 2 2 254.374 0.962 50 0 CCAALP Cc1[nH+]c(CN2CCO[C@@H](CC[NH3+])C2)n(C)c1C ZINC000426674159 389675749 /nfs/dbraw/zinc/67/57/49/389675749.db2.gz IFHGXVZWNBRFAS-LBPRGKRZSA-N 2 2 252.362 0.587 50 0 CCAALP O[C@]1(C[NH+]2CCCCC2)CCN(Cc2c[nH+]c[nH]2)C1 ZINC000077299664 177249843 /nfs/dbraw/zinc/24/98/43/177249843.db2.gz NBUWGNPKNLGZJW-AWEZNQCLSA-N 2 2 264.373 0.832 50 0 CCAALP O[C@]1(C[NH+]2CCCC2)CCCN(Cc2[nH]cc[nH+]2)C1 ZINC000077485442 177273796 /nfs/dbraw/zinc/27/37/96/177273796.db2.gz HZXUXGUOWYPMBZ-AWEZNQCLSA-N 2 2 264.373 0.832 50 0 CCAALP CC(C)[NH+]1CCN(C2=NC=CN3C2=[NH+]C[C@H]3C)CC1 ZINC000064551356 544446785 /nfs/dbraw/zinc/44/67/85/544446785.db2.gz PGHCKIUEUCNDLD-GFCCVEGCSA-N 2 2 261.373 0.998 50 0 CCAALP [NH3+]C1CC[NH+](CC(=O)N2CC[NH+](C3CCCC3)CC2)CC1 ZINC000092714764 544536459 /nfs/dbraw/zinc/53/64/59/544536459.db2.gz XHNSFDHDOWMCAS-UHFFFAOYSA-N 3 2 294.443 0.496 50 0 CCAALP Nc1nc(NCCc2c[nH]c[nH+]2)cc(C2CC(O)C2)[nH+]1 ZINC000222414038 544819666 /nfs/dbraw/zinc/81/96/66/544819666.db2.gz XXASIYJJKFQUCR-UHFFFAOYSA-N 2 2 274.328 0.675 50 0 CCAALP Nc1nc(NCCc2c[nH+]c[nH]2)cc(C2CC(O)C2)[nH+]1 ZINC000222414038 544819671 /nfs/dbraw/zinc/81/96/71/544819671.db2.gz XXASIYJJKFQUCR-UHFFFAOYSA-N 2 2 274.328 0.675 50 0 CCAALP C[NH+]1CCN(S(=O)(=O)c2ccccc2C[NH3+])CC1 ZINC000022172839 277110245 /nfs/dbraw/zinc/11/02/45/277110245.db2.gz WXMIOOYURPGNME-UHFFFAOYSA-N 2 2 269.370 0.081 50 0 CCAALP [NH3+][C@@H]1CC[C@@H]1NC(=O)C[N@@H+]1CCOc2ccccc2C1 ZINC000072166746 295320154 /nfs/dbraw/zinc/32/01/54/295320154.db2.gz RRBPWDAUYBAQGD-OLZOCXBDSA-N 2 2 275.352 0.487 50 0 CCAALP [NH3+][C@@H]1CC[C@@H]1NC(=O)C[N@H+]1CCOc2ccccc2C1 ZINC000072166746 295320157 /nfs/dbraw/zinc/32/01/57/295320157.db2.gz RRBPWDAUYBAQGD-OLZOCXBDSA-N 2 2 275.352 0.487 50 0 CCAALP COCC[N@H+](C)CC(=O)N[C@H](C)c1[nH]cc(C)[nH+]1 ZINC000534642964 328329156 /nfs/dbraw/zinc/32/91/56/328329156.db2.gz IZNUOIVCNHSSOV-SNVBAGLBSA-N 2 2 254.334 0.474 50 0 CCAALP COCC[N@@H+](C)CC(=O)N[C@H](C)c1[nH]cc(C)[nH+]1 ZINC000534642964 328329157 /nfs/dbraw/zinc/32/91/57/328329157.db2.gz IZNUOIVCNHSSOV-SNVBAGLBSA-N 2 2 254.334 0.474 50 0 CCAALP C[C@H](CN1CC[NH+](C)CC1)[NH2+]CCc1[nH]cc[nH+]1 ZINC000534670155 328346920 /nfs/dbraw/zinc/34/69/20/328346920.db2.gz AZGKQFHHNVFHQI-GFCCVEGCSA-N 3 2 251.378 0.178 50 0 CCAALP C[C@H](Cn1cc[nH+]c1)[NH2+]CC1(CN2CC[NH+](C)CC2)CC1 ZINC000534673738 328348879 /nfs/dbraw/zinc/34/88/79/328348879.db2.gz XTEKNWAPUDHJPI-OAHLLOKOSA-N 3 2 291.443 0.889 50 0 CCAALP COc1cc(C[NH3+])ccc1OCC[NH+]1CCOCC1 ZINC000004988683 522367087 /nfs/dbraw/zinc/36/70/87/522367087.db2.gz VATBCCNSLJVSFN-UHFFFAOYSA-N 2 2 266.341 0.865 50 0 CCAALP CCNc1ncc(C[N@@H+]2CCO[C@@H](CC[NH3+])C2)cn1 ZINC000097805786 528448706 /nfs/dbraw/zinc/44/87/06/528448706.db2.gz QDPGMNOKBHWXIL-LBPRGKRZSA-N 2 2 265.361 0.458 50 0 CCAALP CCNc1ncc(C[N@H+]2CCO[C@@H](CC[NH3+])C2)cn1 ZINC000097805786 528448711 /nfs/dbraw/zinc/44/87/11/528448711.db2.gz QDPGMNOKBHWXIL-LBPRGKRZSA-N 2 2 265.361 0.458 50 0 CCAALP CCc1c[nH+]c(N)nc1N1CCC([NH+]2CCOCC2)CC1 ZINC000092061994 536057104 /nfs/dbraw/zinc/05/71/04/536057104.db2.gz AUCXXCFSHSCRGR-UHFFFAOYSA-N 2 2 291.399 0.922 50 0 CCAALP C[C@@H]1CC[NH2+][C@H](C)[C@H]1NC(=O)/C=C/c1c[nH+]cn1C ZINC000888096664 631290894 /nfs/dbraw/zinc/29/08/94/631290894.db2.gz NYKOPPSRTWSQBF-AMTWIHMVSA-N 2 2 262.357 0.936 50 0 CCAALP O=C(Nc1ccc(-n2cc[nH+]c2)c(F)c1)[C@H]1C[NH2+]CCO1 ZINC000165709689 636910327 /nfs/dbraw/zinc/91/03/27/636910327.db2.gz ZYOOBMOQCGEKLY-CYBMUJFWSA-N 2 2 290.298 0.938 50 0 CCAALP CC[C@@H](Cn1cc[nH+]c1)NC(=O)CCC[NH+]1CCOCC1 ZINC000822619968 821491053 /nfs/dbraw/zinc/49/10/53/821491053.db2.gz VKKNFIHYWGSMSH-AWEZNQCLSA-N 2 2 294.399 0.890 50 0 CCAALP COCCn1c[nH+]cc1CNC(=O)[C@H]([NH3+])C(C)C ZINC000223876784 230399174 /nfs/dbraw/zinc/39/91/74/230399174.db2.gz RJKUHKWTTBEUPV-LLVKDONJSA-N 2 2 254.334 0.129 50 0 CCAALP C[NH+](C)Cc1csc(C[N@@H+]2CCO[C@@H](C(N)=O)C2)c1 ZINC000097698910 349646993 /nfs/dbraw/zinc/64/69/93/349646993.db2.gz VNPPNHXEJZAVQV-GFCCVEGCSA-N 2 2 283.397 0.496 50 0 CCAALP C[NH+](C)Cc1csc(C[N@H+]2CCO[C@@H](C(N)=O)C2)c1 ZINC000097698910 349646996 /nfs/dbraw/zinc/64/69/96/349646996.db2.gz VNPPNHXEJZAVQV-GFCCVEGCSA-N 2 2 283.397 0.496 50 0 CCAALP O[C@@]1(C[NH2+]CCC2=CSC3=[NH+]CCCN23)CC[NH2+]C1 ZINC000101964320 349673589 /nfs/dbraw/zinc/67/35/89/349673589.db2.gz UPXVURUMLMPJQZ-CYBMUJFWSA-N 3 2 282.413 0.340 50 0 CCAALP COc1cc(N2CCC[C@H]2Cn2cc[nH+]c2)nc(N)[nH+]1 ZINC000032580899 348135074 /nfs/dbraw/zinc/13/50/74/348135074.db2.gz IOPILCHVKSNNBG-JTQLQIEISA-N 2 2 274.328 0.933 50 0 CCAALP CCCn1cc[nH+]c1CNC(=O)c1cc2n(n1)CC[NH2+]C2 ZINC000065428360 348715082 /nfs/dbraw/zinc/71/50/82/348715082.db2.gz VLSSBXBOWOJWNK-UHFFFAOYSA-N 2 2 288.355 0.523 50 0 CCAALP CC(C)(CN1[C@@H]2CC[C@H]1C[NH2+]CC2)[NH+]1CCOCC1 ZINC000065451955 348716532 /nfs/dbraw/zinc/71/65/32/348716532.db2.gz FGJAJMWVUBXBEP-KGLIPLIRSA-N 2 2 267.417 0.924 50 0 CCAALP CN(C(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C1Cc2ccccc2C1 ZINC000067743659 348784061 /nfs/dbraw/zinc/78/40/61/348784061.db2.gz UMDUKPLRBUJFET-HNNXBMFYSA-N 2 2 284.363 0.905 50 0 CCAALP CCOC(=O)CC1(NC(=O)[C@@H]2C[C@@H]([NH3+])C[NH2+]2)CCCCC1 ZINC000067881247 348789752 /nfs/dbraw/zinc/78/97/52/348789752.db2.gz SFAUMSLRLFMJLD-NEPJUHHUSA-N 2 2 297.399 0.448 50 0 CCAALP C[N@@H+]1CCN(C(=O)C2([NH3+])CC2)C[C@H]1c1ccccc1 ZINC000071767902 348910995 /nfs/dbraw/zinc/91/09/95/348910995.db2.gz GGQJCPLMIVXCAG-ZDUSSCGKSA-N 2 2 259.353 0.993 50 0 CCAALP C[N@H+]1CCN(C(=O)C2([NH3+])CC2)C[C@H]1c1ccccc1 ZINC000071767902 348910998 /nfs/dbraw/zinc/91/09/98/348910998.db2.gz GGQJCPLMIVXCAG-ZDUSSCGKSA-N 2 2 259.353 0.993 50 0 CCAALP CSCc1ccc(N2CC[C@@H]([NH3+])[C@H](O)C2)[nH+]c1 ZINC000082147671 349292042 /nfs/dbraw/zinc/29/20/42/349292042.db2.gz XVMDBVXHTKJWGT-GHMZBOCLSA-N 2 2 253.371 0.843 50 0 CCAALP [NH3+][C@@H]1CC[C@@H](C(=O)N2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000091544578 180185568 /nfs/dbraw/zinc/18/55/68/180185568.db2.gz PWJMMHADEKKKLT-ZIAGYGMSSA-N 2 2 288.395 0.853 50 0 CCAALP [NH3+][C@@H]1CCN(C(=O)c2cccc(C[NH+]3CCOCC3)c2)C1 ZINC000132435026 350307692 /nfs/dbraw/zinc/30/76/92/350307692.db2.gz AASBRRPDCMUIHP-OAHLLOKOSA-N 2 2 289.379 0.692 50 0 CCAALP CN(Cc1[nH]cc[nH+]1)c1nc(N2CC[C@@H](O)C2)cc[nH+]1 ZINC000106256729 186106014 /nfs/dbraw/zinc/10/60/14/186106014.db2.gz SMYVOLFQNUWDJY-SNVBAGLBSA-N 2 2 274.328 0.407 50 0 CCAALP Cc1cc(C)n(CC(=O)N[C@@H]2C[N@@H+](C)C[C@H]2C[NH+](C)C)n1 ZINC000169790641 350840771 /nfs/dbraw/zinc/84/07/71/350840771.db2.gz DIJHBUZASZSZDW-ZIAGYGMSSA-N 2 2 293.415 0.108 50 0 CCAALP Cc1cc(C)n(CC(=O)N[C@@H]2C[N@H+](C)C[C@H]2C[NH+](C)C)n1 ZINC000169790641 350840772 /nfs/dbraw/zinc/84/07/72/350840772.db2.gz DIJHBUZASZSZDW-ZIAGYGMSSA-N 2 2 293.415 0.108 50 0 CCAALP CCn1ncnc1CN1CC[NH+](C2CC[NH+](C)CC2)CC1 ZINC000216062326 351939181 /nfs/dbraw/zinc/93/91/81/351939181.db2.gz GRWRPFWAHNIFEZ-UHFFFAOYSA-N 2 2 292.431 0.510 50 0 CCAALP Clc1cnn(CC[NH+]2CCN([C@H]3CC[NH2+]C3)CC2)c1 ZINC000244882757 352315386 /nfs/dbraw/zinc/31/53/86/352315386.db2.gz XYISDPJDVFUTDN-ZDUSSCGKSA-N 2 2 283.807 0.516 50 0 CCAALP [NH3+][C@H]1[C@@H]2CC[C@H]1C[N@@H+](CC(=O)NCc1ccccc1)C2 ZINC000243901748 352308829 /nfs/dbraw/zinc/30/88/29/352308829.db2.gz BDNYVRYUGBMDGX-FOLVSLTJSA-N 2 2 273.380 0.972 50 0 CCAALP [NH3+][C@H]1[C@@H]2CC[C@H]1C[N@H+](CC(=O)NCc1ccccc1)C2 ZINC000243901748 352308834 /nfs/dbraw/zinc/30/88/34/352308834.db2.gz BDNYVRYUGBMDGX-FOLVSLTJSA-N 2 2 273.380 0.972 50 0 CCAALP c1cn(C2CC2)c(CN2CCN([C@@H]3CC[NH2+]C3)CC2)[nH+]1 ZINC000244691560 352311102 /nfs/dbraw/zinc/31/11/02/352311102.db2.gz JEZBNPDLWLFDPL-CQSZACIVSA-N 2 2 275.400 0.698 50 0 CCAALP Cc1cccc(N2CCO[C@@H](C[N@@H+](C)CC(N)=O)C2)[nH+]1 ZINC000282178061 353400076 /nfs/dbraw/zinc/40/00/76/353400076.db2.gz FUHYJPOEBRMWKG-LBPRGKRZSA-N 2 2 278.356 0.012 50 0 CCAALP Cc1cccc(N2CCO[C@@H](C[N@H+](C)CC(N)=O)C2)[nH+]1 ZINC000282178061 353400078 /nfs/dbraw/zinc/40/00/78/353400078.db2.gz FUHYJPOEBRMWKG-LBPRGKRZSA-N 2 2 278.356 0.012 50 0 CCAALP Cc1[nH+]c2ccccc2n1CCNC(=O)[C@@H]1C[NH2+]CCO1 ZINC000043800786 175106976 /nfs/dbraw/zinc/10/69/76/175106976.db2.gz CVNGXQQOUGDCMS-AWEZNQCLSA-N 2 2 288.351 0.449 50 0 CCAALP C[NH+](C)Cc1nc(C(=O)N[C@H]2CC[C@H]2[NH3+])cs1 ZINC000072165128 176331215 /nfs/dbraw/zinc/33/12/15/176331215.db2.gz CMTQXBVBXHALOG-SFYZADRCSA-N 2 2 254.359 0.424 50 0 CCAALP Cn1c(C[N@H+](C)CCO)nnc1C1CC[NH+](C)CC1 ZINC000077505766 177275906 /nfs/dbraw/zinc/27/59/06/177275906.db2.gz CEPLXAXZRNYBIP-UHFFFAOYSA-N 2 2 267.377 0.048 50 0 CCAALP Cn1c(C[N@@H+](C)CCO)nnc1C1CC[NH+](C)CC1 ZINC000077505766 177275907 /nfs/dbraw/zinc/27/59/07/177275907.db2.gz CEPLXAXZRNYBIP-UHFFFAOYSA-N 2 2 267.377 0.048 50 0 CCAALP CC[N@@H+]1CCC[C@](O)(C[NH+]2C[C@H](C)O[C@@H](C)C2)C1 ZINC000253388867 279336879 /nfs/dbraw/zinc/33/68/79/279336879.db2.gz MUSALSZMBZNHGT-MELADBBJSA-N 2 2 256.390 0.942 50 0 CCAALP CC[N@H+]1CCC[C@](O)(C[NH+]2C[C@H](C)O[C@@H](C)C2)C1 ZINC000253388867 279336885 /nfs/dbraw/zinc/33/68/85/279336885.db2.gz MUSALSZMBZNHGT-MELADBBJSA-N 2 2 256.390 0.942 50 0 CCAALP CN(Cc1cc[nH]n1)c1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000218922771 327927579 /nfs/dbraw/zinc/92/75/79/327927579.db2.gz YTYWFBZTUMTVHM-UHFFFAOYSA-N 2 2 273.344 0.623 50 0 CCAALP CN(CC[N@H+](C)C1CC1)C(=O)/C=C/c1c[nH+]cn1C ZINC000408523615 804239909 /nfs/dbraw/zinc/23/99/09/804239909.db2.gz UFKKNLWQWSJENN-VOTSOKGWSA-N 2 2 262.357 0.986 50 0 CCAALP CN(CC[N@@H+](C)C1CC1)C(=O)/C=C/c1c[nH+]cn1C ZINC000408523615 804239916 /nfs/dbraw/zinc/23/99/16/804239916.db2.gz UFKKNLWQWSJENN-VOTSOKGWSA-N 2 2 262.357 0.986 50 0 CCAALP COCC[N@@H+]1CC[C@H](C[NH+](C)C2CC[NH2+]CC2)C1 ZINC000067649521 348780818 /nfs/dbraw/zinc/78/08/18/348780818.db2.gz NJKPXUSHGYKGRQ-CYBMUJFWSA-N 3 2 255.406 0.639 50 0 CCAALP COCC[N@H+]1CC[C@H](C[NH+](C)C2CC[NH2+]CC2)C1 ZINC000067649521 348780819 /nfs/dbraw/zinc/78/08/19/348780819.db2.gz NJKPXUSHGYKGRQ-CYBMUJFWSA-N 3 2 255.406 0.639 50 0 CCAALP COCC[NH+]1CC[C@H](C[N@H+](C)C2CC[NH2+]CC2)C1 ZINC000067649521 348780822 /nfs/dbraw/zinc/78/08/22/348780822.db2.gz NJKPXUSHGYKGRQ-CYBMUJFWSA-N 3 2 255.406 0.639 50 0 CCAALP COCC[NH+]1CC[C@H](C[N@@H+](C)C2CC[NH2+]CC2)C1 ZINC000067649521 348780825 /nfs/dbraw/zinc/78/08/25/348780825.db2.gz NJKPXUSHGYKGRQ-CYBMUJFWSA-N 3 2 255.406 0.639 50 0 CCAALP CN1CC[N@H+](C)[C@H](CNC(=O)Nc2ccc(C[NH3+])cc2)C1 ZINC000068809096 348823861 /nfs/dbraw/zinc/82/38/61/348823861.db2.gz HQDZOJHAGNAEHU-CQSZACIVSA-N 2 2 291.399 0.513 50 0 CCAALP CN1CC[N@@H+](C)[C@H](CNC(=O)Nc2ccc(C[NH3+])cc2)C1 ZINC000068809096 348823863 /nfs/dbraw/zinc/82/38/63/348823863.db2.gz HQDZOJHAGNAEHU-CQSZACIVSA-N 2 2 291.399 0.513 50 0 CCAALP C[C@@H]1C[NH+]=C(N2CC[NH+](CC(C)(C)O)CC2)S1 ZINC000079497296 349179964 /nfs/dbraw/zinc/17/99/64/349179964.db2.gz LNSMPTQUTHGSBX-SNVBAGLBSA-N 2 2 257.403 0.866 50 0 CCAALP CCn1c(C[N@@H+]2CC[C@@H](O)C2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000252537293 352519186 /nfs/dbraw/zinc/51/91/86/352519186.db2.gz KXGPWTLIUYDTDD-OUAUKWLOSA-N 2 2 265.361 0.069 50 0 CCAALP CCn1c(C[N@H+]2CC[C@@H](O)C2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000252537293 352519188 /nfs/dbraw/zinc/51/91/88/352519188.db2.gz KXGPWTLIUYDTDD-OUAUKWLOSA-N 2 2 265.361 0.069 50 0 CCAALP Cc1c[nH]c(CN2CCOC[C@H](C[NH+](C)C)C2)[nH+]1 ZINC000584891209 359230776 /nfs/dbraw/zinc/23/07/76/359230776.db2.gz GLXNAKCSEQRHMT-GFCCVEGCSA-N 2 2 252.362 0.728 50 0 CCAALP CNC(=O)CCC(C)(C)NC(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000584893052 359233196 /nfs/dbraw/zinc/23/31/96/359233196.db2.gz RQBQVXRFUMFEHI-UHFFFAOYSA-N 2 2 298.431 0.091 50 0 CCAALP CNC(=O)CCC(C)(C)NC(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000584893052 359233200 /nfs/dbraw/zinc/23/32/00/359233200.db2.gz RQBQVXRFUMFEHI-UHFFFAOYSA-N 2 2 298.431 0.091 50 0 CCAALP CC[C@@H](CNC(=O)N(C)CCn1cc[nH+]c1)[NH+](C)C ZINC000584895960 359237087 /nfs/dbraw/zinc/23/70/87/359237087.db2.gz KRJIHFVYKVGTDN-LBPRGKRZSA-N 2 2 267.377 0.865 50 0 CCAALP C[C@@H]1CN(C(=O)CCCn2cc[nH+]c2)C[C@H](C)[NH2+]1 ZINC000153560591 389303588 /nfs/dbraw/zinc/30/35/88/389303588.db2.gz UXQAREXGBXBHKC-TXEJJXNPSA-N 2 2 250.346 0.872 50 0 CCAALP C[N@@H+]1CCCN(c2cc([C@@H]3CCOC3)[nH+]c(N)n2)CC1 ZINC000426382806 411817981 /nfs/dbraw/zinc/81/79/81/411817981.db2.gz RXTCLWWPUFRAFK-LLVKDONJSA-N 2 2 277.372 0.705 50 0 CCAALP C[N@H+]1CCCN(c2cc([C@@H]3CCOC3)[nH+]c(N)n2)CC1 ZINC000426382806 411817985 /nfs/dbraw/zinc/81/79/85/411817985.db2.gz RXTCLWWPUFRAFK-LLVKDONJSA-N 2 2 277.372 0.705 50 0 CCAALP CC(C)(C)OC(=O)N1CC[C@@H]([NH+]2CC(C[NH3+])C2)C1 ZINC000035572045 172268146 /nfs/dbraw/zinc/26/81/46/172268146.db2.gz TXYPKNNBJAQGLR-LLVKDONJSA-N 2 2 255.362 0.886 50 0 CCAALP C[NH+](C)Cc1nnc(C(=O)N2CCC[N@@H+]3CCC[C@H]3C2)o1 ZINC000071419378 176160310 /nfs/dbraw/zinc/16/03/10/176160310.db2.gz DKWLFKCNZACJEN-NSHDSACASA-N 2 2 293.371 0.442 50 0 CCAALP C[NH+](C)Cc1nnc(C(=O)N2CCC[N@H+]3CCC[C@H]3C2)o1 ZINC000071419378 176160311 /nfs/dbraw/zinc/16/03/11/176160311.db2.gz DKWLFKCNZACJEN-NSHDSACASA-N 2 2 293.371 0.442 50 0 CCAALP C[N@@H+]1CCN(C(=O)Cc2cc(F)ccc2F)[C@H](C[NH3+])C1 ZINC000162396096 277091320 /nfs/dbraw/zinc/09/13/20/277091320.db2.gz QXBCSACHRPLXDE-GFCCVEGCSA-N 2 2 283.322 0.609 50 0 CCAALP C[N@H+]1CCN(C(=O)Cc2cc(F)ccc2F)[C@H](C[NH3+])C1 ZINC000162396096 277091322 /nfs/dbraw/zinc/09/13/22/277091322.db2.gz QXBCSACHRPLXDE-GFCCVEGCSA-N 2 2 283.322 0.609 50 0 CCAALP CNc1nc(C2CC[NH2+]CC2)nc2c1C[N@H+](C)CC2 ZINC000035605790 277304941 /nfs/dbraw/zinc/30/49/41/277304941.db2.gz XTTSOVYTIHYBQY-UHFFFAOYSA-N 2 2 261.373 0.973 50 0 CCAALP CNc1nc(C2CC[NH2+]CC2)nc2c1C[N@@H+](C)CC2 ZINC000035605790 277304944 /nfs/dbraw/zinc/30/49/44/277304944.db2.gz XTTSOVYTIHYBQY-UHFFFAOYSA-N 2 2 261.373 0.973 50 0 CCAALP CCCc1c[nH+]c(C)nc1N1C[C@@H]2[NH2+]CCO[C@H]2C1 ZINC000534650451 328336809 /nfs/dbraw/zinc/33/68/09/328336809.db2.gz WFGWRIAIMHNFRS-STQMWFEESA-N 2 2 262.357 0.915 50 0 CCAALP Cn1cc(C[NH2+]C2CCN(c3cccc[nH+]3)CC2)nn1 ZINC000054859320 527215049 /nfs/dbraw/zinc/21/50/49/527215049.db2.gz MOIDAQMIEXAJDU-UHFFFAOYSA-N 2 2 272.356 0.969 50 0 CCAALP OC1(C[NH+]2CCCC2)CC[NH+](Cc2cc[nH]n2)CC1 ZINC000670450286 545235808 /nfs/dbraw/zinc/23/58/08/545235808.db2.gz CVLCHGSPLSKMEU-UHFFFAOYSA-N 2 2 264.373 0.832 50 0 CCAALP CCCC[C@@H]([NH3+])C(=O)N1CCN(Cc2[nH+]ccn2C)CC1 ZINC000095466780 349613776 /nfs/dbraw/zinc/61/37/76/349613776.db2.gz FIVMQAWAFXVGGZ-CYBMUJFWSA-N 2 2 293.415 0.582 50 0 CCAALP [NH3+][C@@H](Cc1c[nH+]c[nH]1)c1nnc(C2CCOCC2)[nH]1 ZINC000097757963 349647780 /nfs/dbraw/zinc/64/77/80/349647780.db2.gz MKBVCLPAITWVJH-JTQLQIEISA-N 2 2 262.317 0.664 50 0 CCAALP C[NH+]1CCC(C)(C(=O)NCCc2c[nH+]c[nH]2)CC1 ZINC000097514384 349642811 /nfs/dbraw/zinc/64/28/11/349642811.db2.gz SFDKKWWIOKKCLQ-UHFFFAOYSA-N 2 2 250.346 0.800 50 0 CCAALP C[NH+]1CCC(C)(C(=O)NCCc2c[nH]c[nH+]2)CC1 ZINC000097514384 349642814 /nfs/dbraw/zinc/64/28/14/349642814.db2.gz SFDKKWWIOKKCLQ-UHFFFAOYSA-N 2 2 250.346 0.800 50 0 CCAALP CN(Cc1nc2cc(F)ccc2[nH]1)C(=O)[C@@H]1C[C@@H]([NH3+])C[NH2+]1 ZINC000067758691 348784318 /nfs/dbraw/zinc/78/43/18/348784318.db2.gz XCULOALETOCRLV-SKDRFNHKSA-N 2 2 291.330 0.350 50 0 CCAALP Cn1cc[nH+]c1C1CCN(C(=O)[C@H]2CCC[NH2+]2)CC1 ZINC000216075055 351939413 /nfs/dbraw/zinc/93/94/13/351939413.db2.gz LOJGUKATLGNDLY-GFCCVEGCSA-N 2 2 262.357 0.878 50 0 CCAALP Cn1c(C[N@H+](C)CCc2cn[nH]c2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244741998 352312137 /nfs/dbraw/zinc/31/21/37/352312137.db2.gz OAHORXOLEBUTRD-HAQNSBGRSA-N 2 2 289.387 0.417 50 0 CCAALP Cn1c(C[N@@H+](C)CCc2cn[nH]c2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244741998 352312139 /nfs/dbraw/zinc/31/21/39/352312139.db2.gz OAHORXOLEBUTRD-HAQNSBGRSA-N 2 2 289.387 0.417 50 0 CCAALP C[C@@H]1C[NH+](C[C@@H](O)C[N@@H+]2CCCO[C@@H](C)C2)CCCO1 ZINC000248717320 352456111 /nfs/dbraw/zinc/45/61/11/352456111.db2.gz CBLVTADOECZGGK-QDMKHBRRSA-N 2 2 286.416 0.569 50 0 CCAALP C[C@@H]1C[NH+](C[C@@H](O)C[N@H+]2CCCO[C@@H](C)C2)CCCO1 ZINC000248717320 352456112 /nfs/dbraw/zinc/45/61/12/352456112.db2.gz CBLVTADOECZGGK-QDMKHBRRSA-N 2 2 286.416 0.569 50 0 CCAALP C[C@@H]1C[N@H+](C[C@@H](O)C[NH+]2CCCO[C@@H](C)C2)CCCO1 ZINC000248717320 352456114 /nfs/dbraw/zinc/45/61/14/352456114.db2.gz CBLVTADOECZGGK-QDMKHBRRSA-N 2 2 286.416 0.569 50 0 CCAALP C[C@@H]1C[N@@H+](C[C@@H](O)C[NH+]2CCCO[C@@H](C)C2)CCCO1 ZINC000248717320 352456117 /nfs/dbraw/zinc/45/61/17/352456117.db2.gz CBLVTADOECZGGK-QDMKHBRRSA-N 2 2 286.416 0.569 50 0 CCAALP O=C(C[C@H]1C[NH2+]CCO1)NCCc1cn2ccccc2[nH+]1 ZINC000299771551 354049188 /nfs/dbraw/zinc/04/91/88/354049188.db2.gz QQBMZCAXZWXBSH-ZDUSSCGKSA-N 2 2 288.351 0.372 50 0 CCAALP CC(C)[C@@H](O)C(=O)NCC1([NH+](C)C)CC[NH+](C)CC1 ZINC000584896502 359237357 /nfs/dbraw/zinc/23/73/57/359237357.db2.gz KSDDBRWQCVPYIK-GFCCVEGCSA-N 2 2 271.405 0.146 50 0 CCAALP COCCn1cnnc1C[NH2+][C@@H](C)Cn1cc[nH+]c1C ZINC000584898156 359238261 /nfs/dbraw/zinc/23/82/61/359238261.db2.gz INKZIXABXCIQFR-NSHDSACASA-N 2 2 278.360 0.608 50 0 CCAALP O[C@H]1CCC[N@@H+](C2CCN(Cc3[nH]cc[nH+]3)CC2)C1 ZINC000072432995 388963933 /nfs/dbraw/zinc/96/39/33/388963933.db2.gz PDWUAUGBHSAMGE-ZDUSSCGKSA-N 2 2 264.373 0.831 50 0 CCAALP O[C@H]1CCC[N@H+](C2CCN(Cc3[nH]cc[nH+]3)CC2)C1 ZINC000072432995 388963935 /nfs/dbraw/zinc/96/39/35/388963935.db2.gz PDWUAUGBHSAMGE-ZDUSSCGKSA-N 2 2 264.373 0.831 50 0 CCAALP CCN(CC)c1nc(N2CC[NH+](CCO)CC2)cc(N)[nH+]1 ZINC000065383217 388942330 /nfs/dbraw/zinc/94/23/30/388942330.db2.gz MGHHJRMGXLEQFK-UHFFFAOYSA-N 2 2 294.403 0.019 50 0 CCAALP CNc1cc[nH+]c(NCC2(CN3CC[NH+](C)CC3)CC2)n1 ZINC000534664658 411829496 /nfs/dbraw/zinc/82/94/96/411829496.db2.gz COGIGEZEMHBSQP-UHFFFAOYSA-N 2 2 290.415 0.958 50 0 CCAALP CNc1cc[nH+]c(NCC2(C[NH+]3CCN(C)CC3)CC2)n1 ZINC000534664658 411829499 /nfs/dbraw/zinc/82/94/99/411829499.db2.gz COGIGEZEMHBSQP-UHFFFAOYSA-N 2 2 290.415 0.958 50 0 CCAALP C[C@@]1(C(=O)N2CC[NH+](Cc3cccnc3)CC2)CCC[NH2+]1 ZINC000079517828 177513137 /nfs/dbraw/zinc/51/31/37/177513137.db2.gz JRNMJTIKOKIPKM-INIZCTEOSA-N 2 2 288.395 0.868 50 0 CCAALP [NH3+][C@H]1CCC[C@@H]1C(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000085367482 544492727 /nfs/dbraw/zinc/49/27/27/544492727.db2.gz 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/nfs/dbraw/zinc/84/20/90/350842090.db2.gz DEFBRTVCTYBULE-WDEREUQCSA-N 2 2 294.403 0.137 50 0 CCAALP Cc1nnc([C@H](C)Nc2cc(C3CC([NH3+])C3)[nH+]c(N)n2)[nH]1 ZINC000218813408 351961789 /nfs/dbraw/zinc/96/17/89/351961789.db2.gz ZHGIGOMBJIRJDF-GVWIPJJGSA-N 2 2 288.359 0.863 50 0 CCAALP CC(C)[C@H](O)C(=O)NCC1([NH+](C)C)CC[NH+](C)CC1 ZINC000584896503 359237116 /nfs/dbraw/zinc/23/71/16/359237116.db2.gz KSDDBRWQCVPYIK-LBPRGKRZSA-N 2 2 271.405 0.146 50 0 CCAALP COCC(C)(C)CNC(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000584897333 359238512 /nfs/dbraw/zinc/23/85/12/359238512.db2.gz QHHHKKNCYJVJPL-UHFFFAOYSA-N 2 2 271.405 0.459 50 0 CCAALP COCC(C)(C)CNC(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000584897333 359238513 /nfs/dbraw/zinc/23/85/13/359238513.db2.gz QHHHKKNCYJVJPL-UHFFFAOYSA-N 2 2 271.405 0.459 50 0 CCAALP C[C@@H](O)C[NH2+]CC[NH2+]Cc1ccc(OCCO)cc1 ZINC000022937254 388798958 /nfs/dbraw/zinc/79/89/58/388798958.db2.gz HAOAAMGIMWEJFX-GFCCVEGCSA-N 2 2 268.357 0.118 50 0 CCAALP C[N@@H+]1CC[C@@H]2OCCN(C(=O)CCn3cc[nH+]c3)[C@@H]2C1 ZINC000285995854 388823986 /nfs/dbraw/zinc/82/39/86/388823986.db2.gz YPTMDUHOSJIDKJ-OLZOCXBDSA-N 2 2 278.356 0.205 50 0 CCAALP C[N@H+]1CC[C@@H]2OCCN(C(=O)CCn3cc[nH+]c3)[C@@H]2C1 ZINC000285995854 388823990 /nfs/dbraw/zinc/82/39/90/388823990.db2.gz YPTMDUHOSJIDKJ-OLZOCXBDSA-N 2 2 278.356 0.205 50 0 CCAALP C[N@@H+]1CCN(C(=O)CCC(F)(F)F)[C@@H](C[NH3+])C1 ZINC000122650944 389153179 /nfs/dbraw/zinc/15/31/79/389153179.db2.gz PPZZSFGTGYJKLO-QMMMGPOBSA-N 2 2 253.268 0.430 50 0 CCAALP C[N@H+]1CCN(C(=O)CCC(F)(F)F)[C@@H](C[NH3+])C1 ZINC000122650944 389153182 /nfs/dbraw/zinc/15/31/82/389153182.db2.gz PPZZSFGTGYJKLO-QMMMGPOBSA-N 2 2 253.268 0.430 50 0 CCAALP NC(=O)c1ccc(OCCC[N@@H+]2CC[C@H]3C[NH2+]C[C@H]32)cc1 ZINC000077523486 177277724 /nfs/dbraw/zinc/27/77/24/177277724.db2.gz SLDOIBXNMBSHQH-DZGCQCFKSA-N 2 2 289.379 0.848 50 0 CCAALP NC(=O)c1ccc(OCCC[N@H+]2CC[C@H]3C[NH2+]C[C@H]32)cc1 ZINC000077523486 177277725 /nfs/dbraw/zinc/27/77/25/177277725.db2.gz SLDOIBXNMBSHQH-DZGCQCFKSA-N 2 2 289.379 0.848 50 0 CCAALP CC1(C)C[C@@H]([NH2+]C[C@@H]2C[NH+]3CCN2CC3)C(C)(C)O1 ZINC000090647263 544523860 /nfs/dbraw/zinc/52/38/60/544523860.db2.gz PRVPBCKBCQEKNS-CHWSQXEVSA-N 2 2 267.417 0.922 50 0 CCAALP C[C@@H](C[NH+]1CCCC1)C(=O)NCCc1[nH]cc[nH+]1 ZINC000534632929 328332095 /nfs/dbraw/zinc/33/20/95/328332095.db2.gz MKLRIWRSEWEPST-NSHDSACASA-N 2 2 250.346 0.800 50 0 CCAALP Cc1[nH+]cn(-c2cc(N3CC[NH2+]CC3)ncn2)c1C ZINC000206580505 567931779 /nfs/dbraw/zinc/93/17/79/567931779.db2.gz HOKBJEHZIAJDKI-UHFFFAOYSA-N 2 2 258.329 0.689 50 0 CCAALP Nc1nc(NCCc2cc[nH]n2)cc([C@H]2C[C@@H]([NH3+])C2)[nH+]1 ZINC000219875118 230397027 /nfs/dbraw/zinc/39/70/27/230397027.db2.gz OUNZOFTYNBJLFI-KYZUINATSA-N 2 2 273.344 0.641 50 0 CCAALP CCc1[nH+]c(N)nc(NCCCN2CC[NH+](C)CC2)c1C ZINC000095382306 349605522 /nfs/dbraw/zinc/60/55/22/349605522.db2.gz VYXLGXCICLDEIB-UHFFFAOYSA-N 2 2 292.431 0.979 50 0 CCAALP CCc1[nH+]c(N)nc(NCCC[NH+]2CCN(C)CC2)c1C ZINC000095382306 349605526 /nfs/dbraw/zinc/60/55/26/349605526.db2.gz VYXLGXCICLDEIB-UHFFFAOYSA-N 2 2 292.431 0.979 50 0 CCAALP CCNC(=O)C[NH+]1CCN(c2cc[nH+]c(C)c2)CC1 ZINC000096180808 349618001 /nfs/dbraw/zinc/61/80/01/349618001.db2.gz NTXCJYYSVAPNJF-UHFFFAOYSA-N 2 2 262.357 0.648 50 0 CCAALP OC1CC[NH+](Cc2cc3n(n2)CCC[NH2+]C3)CC1 ZINC000601013341 362129681 /nfs/dbraw/zinc/12/96/81/362129681.db2.gz GZLVPFTYDICWBF-UHFFFAOYSA-N 2 2 250.346 0.333 50 0 CCAALP OCC1(CO)COC2(CC[NH+](Cc3ccccc3)CC2)[NH2+]1 ZINC000000214827 347942538 /nfs/dbraw/zinc/94/25/38/347942538.db2.gz UHLNYSPLDICQJV-UHFFFAOYSA-N 2 2 292.379 0.322 50 0 CCAALP CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]([NH3+])[C@H]1[NH3+] ZINC000019798840 348070969 /nfs/dbraw/zinc/07/09/69/348070969.db2.gz AIOJNMKYPYMIQY-UCKQBZRPSA-N 2 2 280.324 0.127 50 0 CCAALP COc1ccccc1NC(=O)C[N@@H+]1CC[C@H](C[NH3+])C1 ZINC000050247044 348472204 /nfs/dbraw/zinc/47/22/04/348472204.db2.gz RHXDISVQHPPTMJ-LLVKDONJSA-N 2 2 263.341 0.914 50 0 CCAALP COc1ccccc1NC(=O)C[N@H+]1CC[C@H](C[NH3+])C1 ZINC000050247044 348472206 /nfs/dbraw/zinc/47/22/06/348472206.db2.gz RHXDISVQHPPTMJ-LLVKDONJSA-N 2 2 263.341 0.914 50 0 CCAALP OC[C@@H](O)C[N@H+](CCCn1cc[nH+]c1)Cc1ccncc1 ZINC000063870929 348694991 /nfs/dbraw/zinc/69/49/91/348694991.db2.gz DWQVZDGMLQVRDO-HNNXBMFYSA-N 2 2 290.367 0.524 50 0 CCAALP OC[C@@H](O)C[N@@H+](CCCn1cc[nH+]c1)Cc1ccncc1 ZINC000063870929 348694992 /nfs/dbraw/zinc/69/49/92/348694992.db2.gz DWQVZDGMLQVRDO-HNNXBMFYSA-N 2 2 290.367 0.524 50 0 CCAALP CCN(CC)C(=O)[C@@H]1C[C@@H](n2cc(C[NH+](C)C)nn2)C[NH2+]1 ZINC000067834411 348786745 /nfs/dbraw/zinc/78/67/45/348786745.db2.gz ZRWXTUVEGCGJCK-OLZOCXBDSA-N 2 2 294.403 0.111 50 0 CCAALP Cn1cc[nH+]c1CN1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000069560846 348852259 /nfs/dbraw/zinc/85/22/59/348852259.db2.gz SMGJFOLUPWGXKZ-CYBMUJFWSA-N 2 2 280.416 0.945 50 0 CCAALP CCc1nc(C)sc1C[N@@H+]1CC[C@@H]([NH3+])[C@H](O)C1 ZINC000082107642 349290823 /nfs/dbraw/zinc/29/08/23/349290823.db2.gz XBUWZZDVEWUSGU-MWLCHTKSSA-N 2 2 255.387 0.908 50 0 CCAALP CCc1nc(C)sc1C[N@H+]1CC[C@@H]([NH3+])[C@H](O)C1 ZINC000082107642 349290827 /nfs/dbraw/zinc/29/08/27/349290827.db2.gz XBUWZZDVEWUSGU-MWLCHTKSSA-N 2 2 255.387 0.908 50 0 CCAALP C[NH+](C)C[C@@H]1C[N@H+](Cc2cccnc2N)C[C@@H]1CO ZINC000091736647 180244235 /nfs/dbraw/zinc/24/42/35/180244235.db2.gz JOIYBDVSKNDWSP-CHWSQXEVSA-N 2 2 264.373 0.266 50 0 CCAALP C[NH+](C)C[C@@H]1C[N@@H+](Cc2cccnc2N)C[C@@H]1CO ZINC000091736647 180244236 /nfs/dbraw/zinc/24/42/36/180244236.db2.gz JOIYBDVSKNDWSP-CHWSQXEVSA-N 2 2 264.373 0.266 50 0 CCAALP C[NH+](C)C1(CNC(=O)c2ccc(O)cn2)CC[NH+](C)CC1 ZINC000221201794 351976917 /nfs/dbraw/zinc/97/69/17/351976917.db2.gz RNAOPOQBXOQSTJ-UHFFFAOYSA-N 2 2 292.383 0.543 50 0 CCAALP C[C@@H](C[NH+]1CCOCC1)C(=O)NCc1ccc[nH+]c1N ZINC000240163591 352303794 /nfs/dbraw/zinc/30/37/94/352303794.db2.gz JCCLASPCLPXYLI-NSHDSACASA-N 2 2 278.356 0.248 50 0 CCAALP CN(Cc1[nH]cc[nH+]1)c1cc([C@H]2C[C@@H](O)C2)[nH+]c(N)n1 ZINC000244795961 352312850 /nfs/dbraw/zinc/31/28/50/352312850.db2.gz RQKKIIWFZDECMI-DTORHVGOSA-N 2 2 274.328 0.657 50 0 CCAALP Nc1nc(NCc2[nH]cc[nH+]2)cc([C@H]2C[C@@H](O)C2)[nH+]1 ZINC000244852766 352313929 /nfs/dbraw/zinc/31/39/29/352313929.db2.gz UYIMLWXIDRUDLK-OCAPTIKFSA-N 2 2 260.301 0.632 50 0 CCAALP C[N@H+](CC(=O)NC[C@@H]1C[C@H](F)C[NH2+]1)Cc1ccncc1 ZINC000244842320 352314400 /nfs/dbraw/zinc/31/44/00/352314400.db2.gz UOMFCGOAOFOUMI-STQMWFEESA-N 2 2 280.347 0.330 50 0 CCAALP C[N@@H+](CC(=O)NC[C@@H]1C[C@H](F)C[NH2+]1)Cc1ccncc1 ZINC000244842320 352314404 /nfs/dbraw/zinc/31/44/04/352314404.db2.gz UOMFCGOAOFOUMI-STQMWFEESA-N 2 2 280.347 0.330 50 0 CCAALP Cc1cccc(N2CCO[C@H](C[N@@H+](C)CC(N)=O)C2)[nH+]1 ZINC000282178059 353400223 /nfs/dbraw/zinc/40/02/23/353400223.db2.gz FUHYJPOEBRMWKG-GFCCVEGCSA-N 2 2 278.356 0.012 50 0 CCAALP Cc1cccc(N2CCO[C@H](C[N@H+](C)CC(N)=O)C2)[nH+]1 ZINC000282178059 353400227 /nfs/dbraw/zinc/40/02/27/353400227.db2.gz FUHYJPOEBRMWKG-GFCCVEGCSA-N 2 2 278.356 0.012 50 0 CCAALP Cc1cccnc1C[NH+]1CCN(C(=O)[C@@H]2C=CC[NH2+]2)CC1 ZINC000299799763 354054492 /nfs/dbraw/zinc/05/44/92/354054492.db2.gz ZXPBFVRBGPXKBE-AWEZNQCLSA-N 2 2 286.379 0.562 50 0 CCAALP C[C@H](O)C[NH+]1CCN(c2cc[nH+]c(N(C)C)n2)CC1 ZINC000330365445 354327329 /nfs/dbraw/zinc/32/73/29/354327329.db2.gz MESULRDLRQAGSZ-NSHDSACASA-N 2 2 265.361 0.045 50 0 CCAALP Cc1c[nH]c(C[N@H+]2CC[C@@H](C[NH+](C)C)[C@H](O)C2)n1 ZINC000584886614 359226372 /nfs/dbraw/zinc/22/63/72/359226372.db2.gz ANQRXDNCCXFMOX-NWDGAFQWSA-N 2 2 252.362 0.463 50 0 CCAALP Cc1c[nH]c(C[N@@H+]2CC[C@@H](C[NH+](C)C)[C@H](O)C2)n1 ZINC000584886614 359226377 /nfs/dbraw/zinc/22/63/77/359226377.db2.gz ANQRXDNCCXFMOX-NWDGAFQWSA-N 2 2 252.362 0.463 50 0 CCAALP CO[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000584895181 359235375 /nfs/dbraw/zinc/23/53/75/359235375.db2.gz JESOWHIQILIXTR-FICVDOATSA-N 2 2 295.427 0.839 50 0 CCAALP CO[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000584895181 359235380 /nfs/dbraw/zinc/23/53/80/359235380.db2.gz JESOWHIQILIXTR-FICVDOATSA-N 2 2 295.427 0.839 50 0 CCAALP Cc1[nH+]c2ccccc2n1CCNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000040828722 184550126 /nfs/dbraw/zinc/55/01/26/184550126.db2.gz VTOMPDDKERYYJC-YPMHNXCESA-N 2 2 288.351 0.184 50 0 CCAALP CC[N@@H+]1CCC[C@@H]1C[NH2+]C[C@H](O)COC[C@@H]1CCCO1 ZINC000022877213 388798183 /nfs/dbraw/zinc/79/81/83/388798183.db2.gz YRDKALRBQVJZKD-ILXRZTDVSA-N 2 2 286.416 0.617 50 0 CCAALP CC[N@H+]1CCC[C@@H]1C[NH2+]C[C@H](O)COC[C@@H]1CCCO1 ZINC000022877213 388798188 /nfs/dbraw/zinc/79/81/88/388798188.db2.gz YRDKALRBQVJZKD-ILXRZTDVSA-N 2 2 286.416 0.617 50 0 CCAALP CC[N@H+](C)[C@@H](C)CCNc1nc(N)[nH+]c2c1CC[NH2+]CC2 ZINC000072418365 388962609 /nfs/dbraw/zinc/96/26/09/388962609.db2.gz FEGCVDBJCZCMSV-NSHDSACASA-N 3 2 292.431 0.889 50 0 CCAALP CC[N@@H+](C)[C@@H](C)CCNc1nc(N)[nH+]c2c1CC[NH2+]CC2 ZINC000072418365 388962610 /nfs/dbraw/zinc/96/26/10/388962610.db2.gz FEGCVDBJCZCMSV-NSHDSACASA-N 3 2 292.431 0.889 50 0 CCAALP C[C@H]1CN(C(=O)CCCn2cc[nH+]c2)C[C@H](C)[NH2+]1 ZINC000153560697 389303161 /nfs/dbraw/zinc/30/31/61/389303161.db2.gz UXQAREXGBXBHKC-RYUDHWBXSA-N 2 2 250.346 0.872 50 0 CCAALP COC[C@H](O)C[NH+]1CCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000170071588 389455436 /nfs/dbraw/zinc/45/54/36/389455436.db2.gz QUIGWLBCDZXBAU-GFCCVEGCSA-N 2 2 290.367 0.692 50 0 CCAALP Cn1ncc2c1nc[nH+]c2NCCC[NH+]1CCOCC1 ZINC000020661882 171269377 /nfs/dbraw/zinc/26/93/77/171269377.db2.gz PNQQATYKVMXMDR-UHFFFAOYSA-N 2 2 276.344 0.498 50 0 CCAALP C[N@@H+]1CC[C@H]2CN(C(=O)c3[nH]nc4c3C[NH+](C)CC4)C[C@H]21 ZINC000077519722 177277597 /nfs/dbraw/zinc/27/75/97/177277597.db2.gz ZGXKGXPKRJNTIW-GXFFZTMASA-N 2 2 289.383 0.174 50 0 CCAALP C[N@H+]1CC[C@H]2CN(C(=O)c3[nH]nc4c3C[NH+](C)CC4)C[C@H]21 ZINC000077519722 177277598 /nfs/dbraw/zinc/27/75/98/177277598.db2.gz ZGXKGXPKRJNTIW-GXFFZTMASA-N 2 2 289.383 0.174 50 0 CCAALP C[NH+]1CC[C@H]2CN(C(=O)c3[nH]nc4c3C[N@H+](C)CC4)C[C@H]21 ZINC000077519722 177277600 /nfs/dbraw/zinc/27/76/00/177277600.db2.gz ZGXKGXPKRJNTIW-GXFFZTMASA-N 2 2 289.383 0.174 50 0 CCAALP C[NH+]1CC[C@H]2CN(C(=O)c3[nH]nc4c3C[N@@H+](C)CC4)C[C@H]21 ZINC000077519722 177277602 /nfs/dbraw/zinc/27/76/02/177277602.db2.gz ZGXKGXPKRJNTIW-GXFFZTMASA-N 2 2 289.383 0.174 50 0 CCAALP O=C(NC[C@H]1C[NH2+]CCO1)c1cccc(-c2[nH]cc[nH+]2)c1 ZINC000534658056 328340996 /nfs/dbraw/zinc/34/09/96/328340996.db2.gz GLMBXYWEPVFVJI-CYBMUJFWSA-N 2 2 286.335 0.795 50 0 CCAALP [NH3+][C@@H](Cc1c[nH+]c[nH]1)c1ncnn1CC(F)(F)F ZINC000670448953 545235870 /nfs/dbraw/zinc/23/58/70/545235870.db2.gz FDHZBLMYMMPWEP-ZETCQYMHSA-N 2 2 260.223 0.806 50 0 CCAALP [NH3+][C@@H](Cc1c[nH]c[nH+]1)c1ncnn1CC(F)(F)F ZINC000670448953 545235871 /nfs/dbraw/zinc/23/58/71/545235871.db2.gz FDHZBLMYMMPWEP-ZETCQYMHSA-N 2 2 260.223 0.806 50 0 CCAALP C[N@@H+](CC(=O)N1CCOCC1)C[C@@H]1CC[NH+](C)C1(C)C ZINC000670468096 545236883 /nfs/dbraw/zinc/23/68/83/545236883.db2.gz BJTPHLZYYIASKJ-ZDUSSCGKSA-N 2 2 283.416 0.507 50 0 CCAALP C[N@H+](CC(=O)N1CCOCC1)C[C@@H]1CC[NH+](C)C1(C)C ZINC000670468096 545236884 /nfs/dbraw/zinc/23/68/84/545236884.db2.gz BJTPHLZYYIASKJ-ZDUSSCGKSA-N 2 2 283.416 0.507 50 0 CCAALP C[NH+](CC(=O)N1CCOCC1)C[C@@H]1CC[N@H+](C)C1(C)C ZINC000670468096 545236885 /nfs/dbraw/zinc/23/68/85/545236885.db2.gz BJTPHLZYYIASKJ-ZDUSSCGKSA-N 2 2 283.416 0.507 50 0 CCAALP C[NH+](CC(=O)N1CCOCC1)C[C@@H]1CC[N@@H+](C)C1(C)C ZINC000670468096 545236886 /nfs/dbraw/zinc/23/68/86/545236886.db2.gz BJTPHLZYYIASKJ-ZDUSSCGKSA-N 2 2 283.416 0.507 50 0 CCAALP C/C=C(\C)C[N@@H+]1CC[C@@H]([NH+]2CCC(O)CC2)[C@H](O)C1 ZINC000012199056 639593799 /nfs/dbraw/zinc/59/37/99/639593799.db2.gz GZRAUZURHZVBOX-LZIVIPDOSA-N 2 2 268.401 0.845 50 0 CCAALP C/C=C(\C)C[N@H+]1CC[C@@H]([NH+]2CCC(O)CC2)[C@H](O)C1 ZINC000012199056 639593804 /nfs/dbraw/zinc/59/38/04/639593804.db2.gz GZRAUZURHZVBOX-LZIVIPDOSA-N 2 2 268.401 0.845 50 0 CCAALP Cc1[nH+]ccn1CCNC(=O)C[N@@H+](C)Cc1ccncc1 ZINC000823715130 821532946 /nfs/dbraw/zinc/53/29/46/821532946.db2.gz RZXLUEWOFNTUEJ-UHFFFAOYSA-N 2 2 287.367 0.835 50 0 CCAALP Cc1[nH+]ccn1CCNC(=O)C[N@H+](C)Cc1ccncc1 ZINC000823715130 821532950 /nfs/dbraw/zinc/53/29/50/821532950.db2.gz RZXLUEWOFNTUEJ-UHFFFAOYSA-N 2 2 287.367 0.835 50 0 CCAALP C[NH+]1CCC(CC(=O)NCCc2c[nH+]c[nH]2)CC1 ZINC000097436750 349640832 /nfs/dbraw/zinc/64/08/32/349640832.db2.gz DHYDQCYGIRRKBK-UHFFFAOYSA-N 2 2 250.346 0.800 50 0 CCAALP C[NH+]1CCC(CC(=O)NCCc2c[nH]c[nH+]2)CC1 ZINC000097436750 349640835 /nfs/dbraw/zinc/64/08/35/349640835.db2.gz DHYDQCYGIRRKBK-UHFFFAOYSA-N 2 2 250.346 0.800 50 0 CCAALP COC[C@@H](O)C[N@@H+]1CCN(c2cccc(C)[nH+]2)C[C@@H]1C ZINC000110595567 349761487 /nfs/dbraw/zinc/76/14/87/349761487.db2.gz QWLXABIVUXSADI-KBPBESRZSA-N 2 2 279.384 0.908 50 0 CCAALP COC[C@@H](O)C[N@H+]1CCN(c2cccc(C)[nH+]2)C[C@@H]1C ZINC000110595567 349761488 /nfs/dbraw/zinc/76/14/88/349761488.db2.gz QWLXABIVUXSADI-KBPBESRZSA-N 2 2 279.384 0.908 50 0 CCAALP C[C@H](C(=O)NCC[N@@H+]1CCC[C@H](O)C1)n1cc[nH+]c1 ZINC000043119840 348305267 /nfs/dbraw/zinc/30/52/67/348305267.db2.gz SSSMBMSYVPSPKA-NEPJUHHUSA-N 2 2 266.345 0.017 50 0 CCAALP C[C@H](C(=O)NCC[N@H+]1CCC[C@H](O)C1)n1cc[nH+]c1 ZINC000043119840 348305271 /nfs/dbraw/zinc/30/52/71/348305271.db2.gz SSSMBMSYVPSPKA-NEPJUHHUSA-N 2 2 266.345 0.017 50 0 CCAALP Cc1cnn(CC[NH2+]C[C@H](O)C[NH+]2C[C@@H](C)O[C@H](C)C2)c1 ZINC000072253948 348916704 /nfs/dbraw/zinc/91/67/04/348916704.db2.gz VXPVSZPXTQKVFL-KFWWJZLASA-N 2 2 296.415 0.251 50 0 CCAALP CC[C@H]1CN(Cc2[nH+]ccn2C)CC[N@@H+]1C[C@@H](C)O ZINC000075129453 349022984 /nfs/dbraw/zinc/02/29/84/349022984.db2.gz KROZNHSGVHKGSN-OLZOCXBDSA-N 2 2 266.389 0.697 50 0 CCAALP CC[C@H]1CN(Cc2[nH+]ccn2C)CC[N@H+]1C[C@@H](C)O ZINC000075129453 349022987 /nfs/dbraw/zinc/02/29/87/349022987.db2.gz KROZNHSGVHKGSN-OLZOCXBDSA-N 2 2 266.389 0.697 50 0 CCAALP COC[C@@H](O)C[N@@H+]1CCN(c2cccc(C)[nH+]2)C[C@H]1C ZINC000079355245 349174888 /nfs/dbraw/zinc/17/48/88/349174888.db2.gz QWLXABIVUXSADI-KGLIPLIRSA-N 2 2 279.384 0.908 50 0 CCAALP COC[C@@H](O)C[N@H+]1CCN(c2cccc(C)[nH+]2)C[C@H]1C ZINC000079355245 349174893 /nfs/dbraw/zinc/17/48/93/349174893.db2.gz QWLXABIVUXSADI-KGLIPLIRSA-N 2 2 279.384 0.908 50 0 CCAALP COCC[NH+]1CCC(CNC(=O)[C@H](C)n2cc[nH+]c2)CC1 ZINC000089478586 349390889 /nfs/dbraw/zinc/39/08/89/349390889.db2.gz QSEYPVKXLLVKHG-ZDUSSCGKSA-N 2 2 294.399 0.919 50 0 CCAALP CN(C)C(=O)C[N@@H+]1CC[C@@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195301478 351908588 /nfs/dbraw/zinc/90/85/88/351908588.db2.gz RZIBWDVUICADBR-HNNXBMFYSA-N 2 2 290.411 0.924 50 0 CCAALP CN(C)C(=O)C[N@H+]1CC[C@@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195301478 351908591 /nfs/dbraw/zinc/90/85/91/351908591.db2.gz RZIBWDVUICADBR-HNNXBMFYSA-N 2 2 290.411 0.924 50 0 CCAALP CN(C)C(=O)C[NH+]1CC[C@@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195301478 351908594 /nfs/dbraw/zinc/90/85/94/351908594.db2.gz RZIBWDVUICADBR-HNNXBMFYSA-N 2 2 290.411 0.924 50 0 CCAALP CN(C)C(=O)C[NH+]1CC[C@@H](C[N@@H+](C)Cc2cccnc2)C1 ZINC000195301478 351908597 /nfs/dbraw/zinc/90/85/97/351908597.db2.gz RZIBWDVUICADBR-HNNXBMFYSA-N 2 2 290.411 0.924 50 0 CCAALP CCN(Cc1[nH+]ccn1C)C(=O)CN1CCC[N@H+](C)CC1 ZINC000219014053 351964317 /nfs/dbraw/zinc/96/43/17/351964317.db2.gz JYCKVOBQSGEDDA-UHFFFAOYSA-N 2 2 293.415 0.406 50 0 CCAALP CCN(Cc1[nH+]ccn1C)C(=O)CN1CCC[N@@H+](C)CC1 ZINC000219014053 351964319 /nfs/dbraw/zinc/96/43/19/351964319.db2.gz JYCKVOBQSGEDDA-UHFFFAOYSA-N 2 2 293.415 0.406 50 0 CCAALP Cc1[nH+]ccn1CCCN1CC[N@@H+](C)[C@H](CCO)C1 ZINC000244795818 352313249 /nfs/dbraw/zinc/31/32/49/352313249.db2.gz ROGJUTZYMSFNEG-CQSZACIVSA-N 2 2 266.389 0.580 50 0 CCAALP Cc1[nH+]ccn1CCCN1CC[N@H+](C)[C@H](CCO)C1 ZINC000244795818 352313254 /nfs/dbraw/zinc/31/32/54/352313254.db2.gz ROGJUTZYMSFNEG-CQSZACIVSA-N 2 2 266.389 0.580 50 0 CCAALP Cc1[nH+]ccn1CCC[N@H+]1CCN(C)[C@H](CCO)C1 ZINC000244795818 352313258 /nfs/dbraw/zinc/31/32/58/352313258.db2.gz ROGJUTZYMSFNEG-CQSZACIVSA-N 2 2 266.389 0.580 50 0 CCAALP CCn1c(C[N@H+](C)CCCO)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244816939 352314374 /nfs/dbraw/zinc/31/43/74/352314374.db2.gz SRKXDLJACBQQNF-PHIMTYICSA-N 2 2 267.377 0.317 50 0 CCAALP CCn1c(C[N@@H+](C)CCCO)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244816939 352314377 /nfs/dbraw/zinc/31/43/77/352314377.db2.gz SRKXDLJACBQQNF-PHIMTYICSA-N 2 2 267.377 0.317 50 0 CCAALP NC(=O)[C@@H]1CCC[N@@H+]1C1CC[NH+]([C@H]2CCCC[C@H]2O)CC1 ZINC000252512821 352518180 /nfs/dbraw/zinc/51/81/80/352518180.db2.gz VZJIJBFVTICQGJ-SOUVJXGZSA-N 2 2 295.427 0.704 50 0 CCAALP NC(=O)[C@@H]1CCC[N@H+]1C1CC[NH+]([C@H]2CCCC[C@H]2O)CC1 ZINC000252512821 352518182 /nfs/dbraw/zinc/51/81/82/352518182.db2.gz VZJIJBFVTICQGJ-SOUVJXGZSA-N 2 2 295.427 0.704 50 0 CCAALP C[NH+](C)C[C@](C)(O)C[NH2+][C@H]1CC[N@@H+]2CCC[C@H]2C1 ZINC000253393935 352532404 /nfs/dbraw/zinc/53/24/04/352532404.db2.gz NYPLLELCFRUTBY-MELADBBJSA-N 3 2 255.406 0.515 50 0 CCAALP C[NH+](C)C[C@](C)(O)C[NH2+][C@H]1CC[N@H+]2CCC[C@H]2C1 ZINC000253393935 352532405 /nfs/dbraw/zinc/53/24/05/352532405.db2.gz NYPLLELCFRUTBY-MELADBBJSA-N 3 2 255.406 0.515 50 0 CCAALP c1nnn2c1CO[C@@H]1CC[N@@H+](Cc3c[nH+]c[nH]3)C[C@@H]12 ZINC000299776372 354050446 /nfs/dbraw/zinc/05/04/46/354050446.db2.gz KCXZSJAFBBHRRQ-NWDGAFQWSA-N 2 2 260.301 0.347 50 0 CCAALP c1nnn2c1CO[C@@H]1CC[N@H+](Cc3c[nH+]c[nH]3)C[C@@H]12 ZINC000299776372 354050448 /nfs/dbraw/zinc/05/04/48/354050448.db2.gz KCXZSJAFBBHRRQ-NWDGAFQWSA-N 2 2 260.301 0.347 50 0 CCAALP CC[C@H](NC(=O)CN1CCC[N@H+](C)CC1)c1[nH]cc(C)[nH+]1 ZINC000584899312 359239027 /nfs/dbraw/zinc/23/90/27/359239027.db2.gz QTMCFIOFCXHQKE-ZDUSSCGKSA-N 2 2 293.415 0.923 50 0 CCAALP CC[C@H](NC(=O)CN1CCC[N@@H+](C)CC1)c1[nH]cc(C)[nH+]1 ZINC000584899312 359239030 /nfs/dbraw/zinc/23/90/30/359239030.db2.gz QTMCFIOFCXHQKE-ZDUSSCGKSA-N 2 2 293.415 0.923 50 0 CCAALP C[N@@H+]1CCCN(C(=O)NCCn2cc[nH+]c2)CC1 ZINC000065437113 388943469 /nfs/dbraw/zinc/94/34/69/388943469.db2.gz KTPFVQZKBCCBAJ-UHFFFAOYSA-N 2 2 251.334 0.230 50 0 CCAALP C[N@H+]1CCCN(C(=O)NCCn2cc[nH+]c2)CC1 ZINC000065437113 388943472 /nfs/dbraw/zinc/94/34/72/388943472.db2.gz KTPFVQZKBCCBAJ-UHFFFAOYSA-N 2 2 251.334 0.230 50 0 CCAALP C[C@H](CNC(=O)NCCn1cc[nH+]c1)[NH+]1CCCC1 ZINC000065437111 388943769 /nfs/dbraw/zinc/94/37/69/388943769.db2.gz ATQZOSYXVKIVLH-GFCCVEGCSA-N 2 2 265.361 0.667 50 0 CCAALP Nc1nc(N2CC[N@@H+]3CCC[C@H]3C2)cc(N2CCCC2)[nH+]1 ZINC000244626756 389203859 /nfs/dbraw/zinc/20/38/59/389203859.db2.gz FSFNMZCVIACDTB-LBPRGKRZSA-N 2 2 288.399 0.943 50 0 CCAALP Nc1nc(N2CC[N@H+]3CCC[C@H]3C2)cc(N2CCCC2)[nH+]1 ZINC000244626756 389203863 /nfs/dbraw/zinc/20/38/63/389203863.db2.gz FSFNMZCVIACDTB-LBPRGKRZSA-N 2 2 288.399 0.943 50 0 CCAALP Cc1[nH+]c[nH]c1CNC(=O)c1cccc(OCC[NH3+])c1 ZINC000426419763 389666287 /nfs/dbraw/zinc/66/62/87/389666287.db2.gz MGZWNEHSVDIMOG-UHFFFAOYSA-N 2 2 274.324 0.986 50 0 CCAALP Cc1[nH+]c[nH]c1CSCCNC(=O)[C@H]1C=CC[NH2+]1 ZINC000534643579 328329467 /nfs/dbraw/zinc/32/94/67/328329467.db2.gz DNRLOXQLTKMVEX-SNVBAGLBSA-N 2 2 266.370 0.596 50 0 CCAALP O[C@]1(C[NH+]2CCCCC2)CCN(Cc2[nH]cc[nH+]2)C1 ZINC000077419661 327132286 /nfs/dbraw/zinc/13/22/86/327132286.db2.gz LNVBFAZODKSKKB-AWEZNQCLSA-N 2 2 264.373 0.832 50 0 CCAALP CCn1ccc(C[NH2+]C[C@@H]2CC[N@H+](CCOC)C2)n1 ZINC000952963069 616031733 /nfs/dbraw/zinc/03/17/33/616031733.db2.gz FHYFWRTXPGGZJV-ZDUSSCGKSA-N 2 2 266.389 0.961 50 0 CCAALP CCn1ccc(C[NH2+]C[C@@H]2CC[N@@H+](CCOC)C2)n1 ZINC000952963069 616031735 /nfs/dbraw/zinc/03/17/35/616031735.db2.gz FHYFWRTXPGGZJV-ZDUSSCGKSA-N 2 2 266.389 0.961 50 0 CCAALP CCc1[nH+]ccn1CCNC(=O)C[C@@H](C)[NH+]1CCOCC1 ZINC000244633387 630844149 /nfs/dbraw/zinc/84/41/49/630844149.db2.gz GCDYQMATZYGMOB-CYBMUJFWSA-N 2 2 294.399 0.673 50 0 CCAALP C[N@@H+]1CCCC[C@H]1CC(=O)NCCc1[nH]cc[nH+]1 ZINC000426705663 812984730 /nfs/dbraw/zinc/98/47/30/812984730.db2.gz JDYCKWUSIROOCX-NSHDSACASA-N 2 2 250.346 0.943 50 0 CCAALP C[N@H+]1CCCC[C@H]1CC(=O)NCCc1[nH]cc[nH+]1 ZINC000426705663 812984738 /nfs/dbraw/zinc/98/47/38/812984738.db2.gz JDYCKWUSIROOCX-NSHDSACASA-N 2 2 250.346 0.943 50 0 CCAALP COc1cc(NCCC[N@@H+]2CCC[C@H](O)C2)nc(N)[nH+]1 ZINC000824564399 821635544 /nfs/dbraw/zinc/63/55/44/821635544.db2.gz QOVBOWSJJBNWFJ-JTQLQIEISA-N 2 2 281.360 0.326 50 0 CCAALP COc1cc(NCCC[N@H+]2CCC[C@H](O)C2)nc(N)[nH+]1 ZINC000824564399 821635549 /nfs/dbraw/zinc/63/55/49/821635549.db2.gz QOVBOWSJJBNWFJ-JTQLQIEISA-N 2 2 281.360 0.326 50 0 CCAALP C[N@@H+]1CCC[C@H](CCNc2cc(NCCO)[nH+]c(N)n2)C1 ZINC000828767779 821824452 /nfs/dbraw/zinc/82/44/52/821824452.db2.gz MOYXCSFJQUHQGA-LLVKDONJSA-N 2 2 294.403 0.607 50 0 CCAALP C[N@H+]1CCC[C@H](CCNc2cc(NCCO)[nH+]c(N)n2)C1 ZINC000828767779 821824461 /nfs/dbraw/zinc/82/44/61/821824461.db2.gz MOYXCSFJQUHQGA-LLVKDONJSA-N 2 2 294.403 0.607 50 0 CCAALP C[N@@H+]1CCC[C@H](CCNc2cc(NCCO)nc(N)[nH+]2)C1 ZINC000828767779 821824467 /nfs/dbraw/zinc/82/44/67/821824467.db2.gz MOYXCSFJQUHQGA-LLVKDONJSA-N 2 2 294.403 0.607 50 0 CCAALP C[N@H+]1CCC[C@H](CCNc2cc(NCCO)nc(N)[nH+]2)C1 ZINC000828767779 821824472 /nfs/dbraw/zinc/82/44/72/821824472.db2.gz MOYXCSFJQUHQGA-LLVKDONJSA-N 2 2 294.403 0.607 50 0 CCAALP CCOCC[NH+]1CCN(c2nc(N)[nH+]cc2CC)CC1 ZINC000095359199 349603130 /nfs/dbraw/zinc/60/31/30/349603130.db2.gz DBKDMROMBNYNDJ-UHFFFAOYSA-N 2 2 279.388 0.780 50 0 CCAALP CCNC(=O)NC(=O)C[N@@H+]1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000097010892 185151653 /nfs/dbraw/zinc/15/16/53/185151653.db2.gz JCOZDAGNBFDPPV-SNVBAGLBSA-N 2 2 279.344 0.435 50 0 CCAALP CCNC(=O)NC(=O)C[N@H+]1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000097010892 185151654 /nfs/dbraw/zinc/15/16/54/185151654.db2.gz JCOZDAGNBFDPPV-SNVBAGLBSA-N 2 2 279.344 0.435 50 0 CCAALP Cc1cc(N2CC[NH+](CC(=O)N(C)C)CC2)nc(C)[nH+]1 ZINC000040490470 348235984 /nfs/dbraw/zinc/23/59/84/348235984.db2.gz QEKLYUNEALVBFX-UHFFFAOYSA-N 2 2 277.372 0.304 50 0 CCAALP Cc1nn(C)c(N(C)C)c1C[NH2+]C[C@H](O)C[NH+]1CCCC1 ZINC000065474698 348718541 /nfs/dbraw/zinc/71/85/41/348718541.db2.gz MKIIVKYRYHWOJN-ZDUSSCGKSA-N 2 2 295.431 0.341 50 0 CCAALP C[C@H](C(=O)N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1)n1cc[nH+]c1 ZINC000076052934 349066584 /nfs/dbraw/zinc/06/65/84/349066584.db2.gz UDJKTZWZCAKUHU-MCIONIFRSA-N 2 2 292.383 0.623 50 0 CCAALP Cn1cc[nH+]c1[C@H]1CCC[N@H+](Cc2cc(=O)[nH]c(=O)[nH]2)C1 ZINC000082137113 349291282 /nfs/dbraw/zinc/29/12/82/349291282.db2.gz BKZVPKYFFXZWGJ-JTQLQIEISA-N 2 2 289.339 0.176 50 0 CCAALP Cn1cc[nH+]c1[C@H]1CCC[N@@H+](Cc2cc(=O)[nH]c(=O)[nH]2)C1 ZINC000082137113 349291285 /nfs/dbraw/zinc/29/12/85/349291285.db2.gz BKZVPKYFFXZWGJ-JTQLQIEISA-N 2 2 289.339 0.176 50 0 CCAALP C[C@@H](Cn1cc[nH+]c1)NC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000089900901 349411411 /nfs/dbraw/zinc/41/14/11/349411411.db2.gz BRPGULQVYFJQBC-STQMWFEESA-N 2 2 295.387 0.292 50 0 CCAALP C[NH+](C)Cc1csc(CN2CC[N@H+](C)[C@@H](CO)C2)c1 ZINC000215214565 351934927 /nfs/dbraw/zinc/93/49/27/351934927.db2.gz XYZCEBCKQHJCMX-CYBMUJFWSA-N 2 2 283.441 0.918 50 0 CCAALP C[NH+](C)Cc1csc(CN2CC[N@@H+](C)[C@@H](CO)C2)c1 ZINC000215214565 351934928 /nfs/dbraw/zinc/93/49/28/351934928.db2.gz XYZCEBCKQHJCMX-CYBMUJFWSA-N 2 2 283.441 0.918 50 0 CCAALP CN1CC[N@H+](Cc2cc(C[NH+](C)C)cs2)C[C@@H]1CO ZINC000215214565 351934930 /nfs/dbraw/zinc/93/49/30/351934930.db2.gz XYZCEBCKQHJCMX-CYBMUJFWSA-N 2 2 283.441 0.918 50 0 CCAALP CN1CC[N@@H+](Cc2cc(C[NH+](C)C)cs2)C[C@@H]1CO ZINC000215214565 351934932 /nfs/dbraw/zinc/93/49/32/351934932.db2.gz XYZCEBCKQHJCMX-CYBMUJFWSA-N 2 2 283.441 0.918 50 0 CCAALP CN(CC1(CO)CC1)c1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000223147215 351985674 /nfs/dbraw/zinc/98/56/74/351985674.db2.gz MYDQZPREIOLCQF-UHFFFAOYSA-N 2 2 277.372 0.472 50 0 CCAALP CC1(C)CN(c2cc([C@H]3C[C@H]([NH3+])C3)[nH+]c(N)n2)CCO1 ZINC000244898905 352315639 /nfs/dbraw/zinc/31/56/39/352315639.db2.gz ZDUIIWYAAQAMMU-MGCOHNPYSA-N 2 2 277.372 0.879 50 0 CCAALP CCn1c(C[NH+]2CCC(CO)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244795370 352313119 /nfs/dbraw/zinc/31/31/19/352313119.db2.gz REYVIEFAMNLNKN-BETUJISGSA-N 2 2 293.415 0.707 50 0 CCAALP CCc1cc(C[NH+]2CCN([C@H]3CC[NH2+]C3)CC2)on1 ZINC000252508693 352518738 /nfs/dbraw/zinc/51/87/38/352518738.db2.gz XQZDBQOTMHFFPJ-ZDUSSCGKSA-N 2 2 264.373 0.717 50 0 CCAALP Cc1[nH+]c2ccccn2c1CN(C)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299778177 354050490 /nfs/dbraw/zinc/05/04/90/354050490.db2.gz FZCLLTYAWUEHQM-NEPJUHHUSA-N 2 2 288.351 0.324 50 0 CCAALP COCCCC[NH+]1CCN(C(=O)Cn2cc[nH+]c2C)CC1 ZINC000584894126 359234053 /nfs/dbraw/zinc/23/40/53/359234053.db2.gz HHTIQAVYGMZKSK-UHFFFAOYSA-N 2 2 294.399 0.762 50 0 CCAALP C[NH+](C)CCCN1CC[NH+](CCC[NH+](C)C)CC1 ZINC000022938106 388798418 /nfs/dbraw/zinc/79/84/18/388798418.db2.gz XHBDHILYUGSURT-UHFFFAOYSA-N 3 2 256.438 0.507 50 0 CCAALP [NH3+]CCS(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000011755715 388773615 /nfs/dbraw/zinc/77/36/15/388773615.db2.gz XXIWWIAYQHHCJY-UHFFFAOYSA-N 2 2 283.397 0.093 50 0 CCAALP Cc1nn(C)c(C)c1C[N@H+](C)C[C@]1(O)CCC[NH+](C)C1 ZINC000041123513 388861816 /nfs/dbraw/zinc/86/18/16/388861816.db2.gz ZGUJQPMPGGYHJG-HNNXBMFYSA-N 2 2 280.416 0.925 50 0 CCAALP Cc1nn(C)c(C)c1C[N@@H+](C)C[C@]1(O)CCC[NH+](C)C1 ZINC000041123513 388861819 /nfs/dbraw/zinc/86/18/19/388861819.db2.gz ZGUJQPMPGGYHJG-HNNXBMFYSA-N 2 2 280.416 0.925 50 0 CCAALP Cc1nn(C)c(C)c1C[NH+](C)C[C@]1(O)CCC[N@H+](C)C1 ZINC000041123513 388861822 /nfs/dbraw/zinc/86/18/22/388861822.db2.gz ZGUJQPMPGGYHJG-HNNXBMFYSA-N 2 2 280.416 0.925 50 0 CCAALP Cc1nn(C)c(C)c1C[NH+](C)C[C@]1(O)CCC[N@@H+](C)C1 ZINC000041123513 388861826 /nfs/dbraw/zinc/86/18/26/388861826.db2.gz ZGUJQPMPGGYHJG-HNNXBMFYSA-N 2 2 280.416 0.925 50 0 CCAALP C[C@H](Cn1cc[nH+]c1)NC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000049153413 388917216 /nfs/dbraw/zinc/91/72/16/388917216.db2.gz OCHKZEJMSQEFNV-VXGBXAGGSA-N 2 2 276.344 0.856 50 0 CCAALP O=C([C@@H]1[NH2+]CCc2nc[nH]c21)N1CCCn2c[nH+]cc2C1 ZINC000072429852 388963972 /nfs/dbraw/zinc/96/39/72/388963972.db2.gz QDGQBWKQUYGFBW-CYBMUJFWSA-N 2 2 286.339 0.226 50 0 CCAALP Cc1cccc(N(C)C[C@H](O)C[NH+]2CCOCC2)[nH+]1 ZINC000097096582 389067056 /nfs/dbraw/zinc/06/70/56/389067056.db2.gz WHLINNLGZKSEAB-ZDUSSCGKSA-N 2 2 265.357 0.519 50 0 CCAALP Cc1cnc(CNc2cc(C3CC([NH3+])C3)[nH+]c(N)n2)cn1 ZINC000223098810 389143241 /nfs/dbraw/zinc/14/32/41/389143241.db2.gz CWSUYTLURBQCJM-UHFFFAOYSA-N 2 2 285.355 0.974 50 0 CCAALP Cc1nc(N2CC[N@@H+](C[C@H](C)O)C[C@H]2C)nc(N(C)C)[nH+]1 ZINC000225336107 389145272 /nfs/dbraw/zinc/14/52/72/389145272.db2.gz DEFBRTVCTYBULE-MNOVXSKESA-N 2 2 294.403 0.137 50 0 CCAALP Cc1nc(N2CC[N@H+](C[C@H](C)O)C[C@H]2C)nc(N(C)C)[nH+]1 ZINC000225336107 389145274 /nfs/dbraw/zinc/14/52/74/389145274.db2.gz DEFBRTVCTYBULE-MNOVXSKESA-N 2 2 294.403 0.137 50 0 CCAALP COc1ccnc(C[N@@H+]2CC[C@@H](C[NH3+])C2)c1OC ZINC000232197892 389161652 /nfs/dbraw/zinc/16/16/52/389161652.db2.gz HIZQMAWRGGNDLV-JTQLQIEISA-N 2 2 251.330 0.879 50 0 CCAALP COc1ccnc(C[N@H+]2CC[C@@H](C[NH3+])C2)c1OC ZINC000232197892 389161655 /nfs/dbraw/zinc/16/16/55/389161655.db2.gz HIZQMAWRGGNDLV-JTQLQIEISA-N 2 2 251.330 0.879 50 0 CCAALP CCn1c[nH+]cc1CNc1cc([C@@H]2CCOC2)[nH+]c(N)n1 ZINC000426503935 411818588 /nfs/dbraw/zinc/81/85/88/411818588.db2.gz DLGIGNRZFWCMQC-SNVBAGLBSA-N 2 2 288.355 0.813 50 0 CCAALP CCNc1cc[nH+]c(NCC[NH+]2CCC(CO)CC2)n1 ZINC000584897863 411834706 /nfs/dbraw/zinc/83/47/06/411834706.db2.gz GCWMWBXWQDWDCG-UHFFFAOYSA-N 2 2 279.388 1.025 50 0 CCAALP O=C(C[C@@H]1COCC[NH2+]1)NCc1cn2ccccc2[nH+]1 ZINC000072157607 176329347 /nfs/dbraw/zinc/32/93/47/176329347.db2.gz MDWFANDIKSJJFS-LLVKDONJSA-N 2 2 274.324 0.329 50 0 CCAALP O[C@]1(C[NH2+]Cc2cnn(Cc3ccccc3)c2)CC[NH2+]C1 ZINC000077376592 177260335 /nfs/dbraw/zinc/26/03/35/177260335.db2.gz SUBWHNWCHPBURO-MRXNPFEDSA-N 2 2 286.379 0.745 50 0 CCAALP CC(C)[NH+]1CCN(C2=NC=CN3C2=[NH+]C[C@@H]3C)CC1 ZINC000064551358 544447293 /nfs/dbraw/zinc/44/72/93/544447293.db2.gz PGHCKIUEUCNDLD-LBPRGKRZSA-N 2 2 261.373 0.998 50 0 CCAALP C[C@H](C[NH+]1CCCC1)C(=O)NCCc1[nH]cc[nH+]1 ZINC000534632928 328331948 /nfs/dbraw/zinc/33/19/48/328331948.db2.gz MKLRIWRSEWEPST-LLVKDONJSA-N 2 2 250.346 0.800 50 0 CCAALP O=C(C1CC[NH+](CCc2[nH]cc[nH+]2)CC1)N1CCOCC1 ZINC000670457169 545236334 /nfs/dbraw/zinc/23/63/34/545236334.db2.gz RDIXJCNFXYHHOO-UHFFFAOYSA-N 2 2 292.383 0.523 50 0 CCAALP CCN(C(C)=O)[C@@H]1CC[N@H+](Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000072126696 854026651 /nfs/dbraw/zinc/02/66/51/854026651.db2.gz RXTSNJOPDDJBJY-CQSZACIVSA-N 2 2 291.399 0.429 50 0 CCAALP CCN(C(C)=O)[C@@H]1CC[N@@H+](Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000072126696 854026659 /nfs/dbraw/zinc/02/66/59/854026659.db2.gz RXTSNJOPDDJBJY-CQSZACIVSA-N 2 2 291.399 0.429 50 0 CCAALP C[C@H]([NH2+]C[C@H](O)CO)c1ccc(-n2cc[nH+]c2)cc1 ZINC000003422573 347982780 /nfs/dbraw/zinc/98/27/80/347982780.db2.gz IHVXEPXXCRHSJX-FZMZJTMJSA-N 2 2 261.325 0.876 50 0 CCAALP COc1ccc2[nH]c(CNC(=O)[C@@H]3C[C@@H]([NH3+])C[NH2+]3)cc2c1 ZINC000067805600 348785799 /nfs/dbraw/zinc/78/57/99/348785799.db2.gz XGXDZGXKBZHABU-YGRLFVJLSA-N 2 2 288.351 0.482 50 0 CCAALP COCCN(Cc1cccs1)C(=O)[C@@H]1C[C@@H]([NH3+])C[NH2+]1 ZINC000067921139 348790388 /nfs/dbraw/zinc/79/03/88/348790388.db2.gz AIIIUIIUGNCXDA-PWSUYJOCSA-N 2 2 283.397 0.412 50 0 CCAALP C[N@H+](CCO)C[C@@H]1C[NH+](Cc2cccc(F)c2)C[C@@H]1CO ZINC000091793556 180257523 /nfs/dbraw/zinc/25/75/23/180257523.db2.gz GYODHWHZXJMNTJ-HUUCEWRRSA-N 2 2 296.386 0.790 50 0 CCAALP C[N@@H+](CCO)C[C@@H]1C[NH+](Cc2cccc(F)c2)C[C@@H]1CO ZINC000091793556 180257526 /nfs/dbraw/zinc/25/75/26/180257526.db2.gz GYODHWHZXJMNTJ-HUUCEWRRSA-N 2 2 296.386 0.790 50 0 CCAALP C[NH+](CCO)C[C@@H]1C[N@H+](Cc2cccc(F)c2)C[C@@H]1CO ZINC000091793556 180257529 /nfs/dbraw/zinc/25/75/29/180257529.db2.gz GYODHWHZXJMNTJ-HUUCEWRRSA-N 2 2 296.386 0.790 50 0 CCAALP C[NH+](CCO)C[C@@H]1C[N@@H+](Cc2cccc(F)c2)C[C@@H]1CO ZINC000091793556 180257531 /nfs/dbraw/zinc/25/75/31/180257531.db2.gz GYODHWHZXJMNTJ-HUUCEWRRSA-N 2 2 296.386 0.790 50 0 CCAALP Nc1nc(N2CCc3n[nH]cc3C2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000220593467 351973713 /nfs/dbraw/zinc/97/37/13/351973713.db2.gz XCJPHYPQPLRXCN-UHFFFAOYSA-N 2 2 285.355 0.549 50 0 CCAALP C[C@@H](Cn1cc[nH+]c1)NC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000049153407 388917005 /nfs/dbraw/zinc/91/70/05/388917005.db2.gz OCHKZEJMSQEFNV-RYUDHWBXSA-N 2 2 276.344 0.856 50 0 CCAALP Cc1cc2n(n1)C[C@@H](C[NH2+][C@H]1CCC[N@@H+](C)C1)CN2 ZINC000058300195 388935284 /nfs/dbraw/zinc/93/52/84/388935284.db2.gz YFUXPMHVMYLJNB-STQMWFEESA-N 2 2 263.389 0.917 50 0 CCAALP Cc1cc2n(n1)C[C@@H](C[NH2+][C@H]1CCC[N@H+](C)C1)CN2 ZINC000058300195 388935288 /nfs/dbraw/zinc/93/52/88/388935288.db2.gz YFUXPMHVMYLJNB-STQMWFEESA-N 2 2 263.389 0.917 50 0 CCAALP COC[C@@H]([NH3+])C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000072419851 388962851 /nfs/dbraw/zinc/96/28/51/388962851.db2.gz KPAXLUAJNZJEJM-CQSZACIVSA-N 2 2 295.358 0.444 50 0 CCAALP [NH3+]CCOc1ccc(F)cc1C(=O)NCCc1[nH]cc[nH+]1 ZINC000426684351 389677238 /nfs/dbraw/zinc/67/72/38/389677238.db2.gz CYLVRVSTDQCZAR-UHFFFAOYSA-N 2 2 292.314 0.859 50 0 CCAALP COCCCNC(=O)C[N@@H+]1C[C@@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1 ZINC000096421819 397400066 /nfs/dbraw/zinc/40/00/66/397400066.db2.gz DLCBXIADOXVDDX-RBSFLKMASA-N 2 2 295.427 0.555 50 0 CCAALP COCCCNC(=O)C[N@H+]1C[C@@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1 ZINC000096421819 397400069 /nfs/dbraw/zinc/40/00/69/397400069.db2.gz DLCBXIADOXVDDX-RBSFLKMASA-N 2 2 295.427 0.555 50 0 CCAALP COCCCNC(=O)C[NH+]1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@@H]2C1 ZINC000096421819 397400074 /nfs/dbraw/zinc/40/00/74/397400074.db2.gz DLCBXIADOXVDDX-RBSFLKMASA-N 2 2 295.427 0.555 50 0 CCAALP COCCCNC(=O)C[NH+]1C[C@@H]2C[N@H+]3CCCC[C@@H]3[C@@H]2C1 ZINC000096421819 397400080 /nfs/dbraw/zinc/40/00/80/397400080.db2.gz DLCBXIADOXVDDX-RBSFLKMASA-N 2 2 295.427 0.555 50 0 CCAALP Cc1[nH+]ccn1CCCC(=O)N1CC[NH+](C[C@H](C)O)CC1 ZINC000071871392 176283824 /nfs/dbraw/zinc/28/38/24/176283824.db2.gz MRDNJNYLIWDSMY-ZDUSSCGKSA-N 2 2 294.399 0.497 50 0 CCAALP CC(C)[N@H+](C)CC(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000072278698 176357417 /nfs/dbraw/zinc/35/74/17/176357417.db2.gz QEULKYZUXJIKIY-NSHDSACASA-N 2 2 250.346 0.654 50 0 CCAALP CC(C)[N@@H+](C)CC(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000072278698 176357418 /nfs/dbraw/zinc/35/74/18/176357418.db2.gz QEULKYZUXJIKIY-NSHDSACASA-N 2 2 250.346 0.654 50 0 CCAALP c1cc2c(nc[nH+]c2N2CC[NH+](CCn3cncn3)CC2)[nH]1 ZINC000077504858 275065156 /nfs/dbraw/zinc/06/51/56/275065156.db2.gz JVODUDKSSXHWPL-UHFFFAOYSA-N 2 2 298.354 0.372 50 0 CCAALP COCC[N@@H+]1CCC[C@H](C(=O)NCCc2[nH]cc[nH+]2)C1 ZINC000426497535 812838517 /nfs/dbraw/zinc/83/85/17/812838517.db2.gz YAIBAISWYRQAFS-LBPRGKRZSA-N 2 2 280.372 0.427 50 0 CCAALP COCC[N@H+]1CCC[C@H](C(=O)NCCc2[nH]cc[nH+]2)C1 ZINC000426497535 812838525 /nfs/dbraw/zinc/83/85/25/812838525.db2.gz YAIBAISWYRQAFS-LBPRGKRZSA-N 2 2 280.372 0.427 50 0 CCAALP C[NH+]1CCC([N@@H+]2CC[C@H](CO)[C@H](NC(=O)C3CC3)C2)CC1 ZINC000581799411 822278287 /nfs/dbraw/zinc/27/82/87/822278287.db2.gz ZRMYYZJQILONRQ-UKRRQHHQSA-N 2 2 295.427 0.290 50 0 CCAALP C[NH+]1CCC([N@H+]2CC[C@H](CO)[C@H](NC(=O)C3CC3)C2)CC1 ZINC000581799411 822278294 /nfs/dbraw/zinc/27/82/94/822278294.db2.gz ZRMYYZJQILONRQ-UKRRQHHQSA-N 2 2 295.427 0.290 50 0 CCAALP Cc1ccc(C)c(CC(=O)N2CC[N@@H+](C)C[C@H]2C[NH3+])c1 ZINC000124345859 187133979 /nfs/dbraw/zinc/13/39/79/187133979.db2.gz ZWEDTTLBUBVQFJ-OAHLLOKOSA-N 2 2 275.396 0.947 50 0 CCAALP Cc1ccc(C)c(CC(=O)N2CC[N@H+](C)C[C@H]2C[NH3+])c1 ZINC000124345859 187133980 /nfs/dbraw/zinc/13/39/80/187133980.db2.gz ZWEDTTLBUBVQFJ-OAHLLOKOSA-N 2 2 275.396 0.947 50 0 CCAALP Cc1nc(N2CCN3CC[N@@H+](C)C[C@@H]3C2)c(C)c(C)[nH+]1 ZINC000091651471 349472200 /nfs/dbraw/zinc/47/22/00/349472200.db2.gz PDAGTAXHIKHDOX-CQSZACIVSA-N 2 2 275.400 0.838 50 0 CCAALP Cc1nc(N2CCN3CC[N@H+](C)C[C@@H]3C2)c(C)c(C)[nH+]1 ZINC000091651471 349472204 /nfs/dbraw/zinc/47/22/04/349472204.db2.gz PDAGTAXHIKHDOX-CQSZACIVSA-N 2 2 275.400 0.838 50 0 CCAALP O[C@]12CC[NH2+]C[C@H]1CN(c1cc[nH+]cc1F)CC2 ZINC000095354478 349602351 /nfs/dbraw/zinc/60/23/51/349602351.db2.gz NHXZCELVMYCDKP-GWCFXTLKSA-N 2 2 251.305 0.771 50 0 CCAALP OCc1cc[nH+]c(N2CC[C@@]3(O)CC[NH2+]C[C@H]3C2)c1 ZINC000095388995 349606249 /nfs/dbraw/zinc/60/62/49/349606249.db2.gz BQHPETPRZCDTIT-JSGCOSHPSA-N 2 2 263.341 0.125 50 0 CCAALP O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CC[NH+](Cc2cccs2)CC1 ZINC000037800864 348205385 /nfs/dbraw/zinc/20/53/85/348205385.db2.gz HBWPNZVPYXZKCH-AAEUAGOBSA-N 2 2 295.408 0.115 50 0 CCAALP O=C([C@H]1CCC[NH2+]1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000037818437 348210155 /nfs/dbraw/zinc/21/01/55/348210155.db2.gz GKYJISXEGKBJGV-CQSZACIVSA-N 2 2 274.368 0.478 50 0 CCAALP Cc1[nH+]c2ccccc2n1CCNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000040828718 348244242 /nfs/dbraw/zinc/24/42/42/348244242.db2.gz VTOMPDDKERYYJC-AAEUAGOBSA-N 2 2 288.351 0.184 50 0 CCAALP COc1ccccc1C[NH+]1CCN(C(=O)C[NH3+])CC1 ZINC000049854078 348460169 /nfs/dbraw/zinc/46/01/69/348460169.db2.gz QUDGUINCAZVFIF-UHFFFAOYSA-N 2 2 263.341 0.298 50 0 CCAALP C[C@@H]1C[N@H+](CCCO)CCN1Cc1[nH+]ccn1C ZINC000072267411 348917501 /nfs/dbraw/zinc/91/75/01/348917501.db2.gz NASPXJICANGURO-GFCCVEGCSA-N 2 2 252.362 0.309 50 0 CCAALP C[C@@H]1C[N@@H+](CCCO)CCN1Cc1[nH+]ccn1C ZINC000072267411 348917503 /nfs/dbraw/zinc/91/75/03/348917503.db2.gz NASPXJICANGURO-GFCCVEGCSA-N 2 2 252.362 0.309 50 0 CCAALP [NH3+][C@@H]1CCCCN(c2cc(N3CCC(O)CC3)[nH+]cn2)C1 ZINC000082121646 349291181 /nfs/dbraw/zinc/29/11/81/349291181.db2.gz AAJCADLZWMXSFS-GFCCVEGCSA-N 2 2 291.399 0.755 50 0 CCAALP C[C@H]([NH2+]C[C@H]1CCCn2cc[nH+]c21)C(=O)N1CCOCC1 ZINC000089420185 349386001 /nfs/dbraw/zinc/38/60/01/349386001.db2.gz IDYRJJKVVFFRFY-QWHCGFSZSA-N 2 2 292.383 0.597 50 0 CCAALP Cc1n[nH]c(C)c1[C@H]([NH3+])C(=O)NCC[NH+]1CCCC1 ZINC000091410137 180148176 /nfs/dbraw/zinc/14/81/76/180148176.db2.gz JBFKNGDUPZUSLH-LBPRGKRZSA-N 2 2 265.361 0.238 50 0 CCAALP C[C@H](Cn1cccn1)[NH2+]C[C@H](O)C[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000106666498 186131136 /nfs/dbraw/zinc/13/11/36/186131136.db2.gz OMFURVZQMZMTDF-KBXIAJHMSA-N 2 2 296.415 0.331 50 0 CCAALP C[C@H](Cn1cccn1)[NH2+]C[C@H](O)C[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000106666498 186131137 /nfs/dbraw/zinc/13/11/37/186131137.db2.gz OMFURVZQMZMTDF-KBXIAJHMSA-N 2 2 296.415 0.331 50 0 CCAALP O=C(C[N@@H+]1C[C@@H]2C[NH+]3CCCC[C@@H]3[C@H]2C1)NCC1CC1 ZINC000247806458 352426120 /nfs/dbraw/zinc/42/61/20/352426120.db2.gz ZNYVFGSXNQNIIN-QLFBSQMISA-N 2 2 277.412 0.929 50 0 CCAALP O=C(C[N@H+]1C[C@@H]2C[NH+]3CCCC[C@@H]3[C@H]2C1)NCC1CC1 ZINC000247806458 352426125 /nfs/dbraw/zinc/42/61/25/352426125.db2.gz ZNYVFGSXNQNIIN-QLFBSQMISA-N 2 2 277.412 0.929 50 0 CCAALP O=C(C[NH+]1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@H]2C1)NCC1CC1 ZINC000247806458 352426129 /nfs/dbraw/zinc/42/61/29/352426129.db2.gz ZNYVFGSXNQNIIN-QLFBSQMISA-N 2 2 277.412 0.929 50 0 CCAALP O=C(C[NH+]1C[C@@H]2C[N@H+]3CCCC[C@@H]3[C@H]2C1)NCC1CC1 ZINC000247806458 352426132 /nfs/dbraw/zinc/42/61/32/352426132.db2.gz ZNYVFGSXNQNIIN-QLFBSQMISA-N 2 2 277.412 0.929 50 0 CCAALP COCC[NH+]1CCN(C(=O)c2cccc(C[NH3+])c2)CC1 ZINC000252509740 352518434 /nfs/dbraw/zinc/51/84/34/352518434.db2.gz YUQDBFUFMZTZCW-UHFFFAOYSA-N 2 2 277.368 0.550 50 0 CCAALP C[N@@H+]1CCN(C(=O)C2(Cn3cc[nH+]c3)CC2)C[C@@H]1CCO ZINC000584890281 359230613 /nfs/dbraw/zinc/23/06/13/359230613.db2.gz UZRAKKATQLKWQK-ZDUSSCGKSA-N 2 2 292.383 0.188 50 0 CCAALP C[N@H+]1CCN(C(=O)C2(Cn3cc[nH+]c3)CC2)C[C@@H]1CCO ZINC000584890281 359230615 /nfs/dbraw/zinc/23/06/15/359230615.db2.gz UZRAKKATQLKWQK-ZDUSSCGKSA-N 2 2 292.383 0.188 50 0 CCAALP C[NH+](C)C1(CNC(=O)c2cn[nH]c2)CC[NH+](C)CC1 ZINC000584894301 359234119 /nfs/dbraw/zinc/23/41/19/359234119.db2.gz KKSWGTFLWDYNCS-UHFFFAOYSA-N 2 2 265.361 0.166 50 0 CCAALP Cc1[nH+]ccn1CCC[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000244602046 189907601 /nfs/dbraw/zinc/90/76/01/189907601.db2.gz DWTDAUYMOCXXHH-UHFFFAOYSA-N 2 2 286.401 0.159 50 0 CCAALP COc1ccccc1C[NH+]1CCN(C(=O)[C@H](C)[NH3+])CC1 ZINC000167421041 389445661 /nfs/dbraw/zinc/44/56/61/389445661.db2.gz DRKJVQWUBRPXKR-LBPRGKRZSA-N 2 2 277.368 0.687 50 0 CCAALP O=C(NC[C@@H]1C[NH2+]CCO1)c1cccc(-c2[nH]cc[nH+]2)c1 ZINC000534658057 328341038 /nfs/dbraw/zinc/34/10/38/328341038.db2.gz GLMBXYWEPVFVJI-ZDUSSCGKSA-N 2 2 286.335 0.795 50 0 CCAALP COCC[NH+]1CCC(C(=O)NCCc2[nH]cc[nH+]2)CC1 ZINC000534657545 328341056 /nfs/dbraw/zinc/34/10/56/328341056.db2.gz FNIDVQUMVIDGMQ-UHFFFAOYSA-N 2 2 280.372 0.427 50 0 CCAALP Cc1cc[nH+]c(N(C)C[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000195575292 331178789 /nfs/dbraw/zinc/17/87/89/331178789.db2.gz RSVSCEUVMOSUQD-AWEZNQCLSA-N 2 2 278.400 0.435 50 0 CCAALP Cc1cc[nH+]c(N(C)C[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000195575292 331178790 /nfs/dbraw/zinc/17/87/90/331178790.db2.gz RSVSCEUVMOSUQD-AWEZNQCLSA-N 2 2 278.400 0.435 50 0 CCAALP CCn1ccc(C[NH2+]C[C@H]2CC[N@H+](CCOC)C2)n1 ZINC000952963061 616031852 /nfs/dbraw/zinc/03/18/52/616031852.db2.gz FHYFWRTXPGGZJV-CYBMUJFWSA-N 2 2 266.389 0.961 50 0 CCAALP CCn1ccc(C[NH2+]C[C@H]2CC[N@@H+](CCOC)C2)n1 ZINC000952963061 616031853 /nfs/dbraw/zinc/03/18/53/616031853.db2.gz FHYFWRTXPGGZJV-CYBMUJFWSA-N 2 2 266.389 0.961 50 0 CCAALP CC(C)[C@@H]([NH2+]CCn1cc[nH+]c1)C(=O)N1CCOCC1 ZINC000097033572 185156015 /nfs/dbraw/zinc/15/60/15/185156015.db2.gz MBJDGIVAOOAYRE-CYBMUJFWSA-N 2 2 280.372 0.356 50 0 CCAALP COCC[N@H+](C)C[C@@H]1CN(c2cc[nH+]cc2F)C[C@@H]1CO ZINC000091664696 180220783 /nfs/dbraw/zinc/22/07/83/180220783.db2.gz REOXOISIEFPWIM-CHWSQXEVSA-N 2 2 297.374 0.844 50 0 CCAALP COCC[N@@H+](C)C[C@@H]1CN(c2cc[nH+]cc2F)C[C@@H]1CO ZINC000091664696 180220784 /nfs/dbraw/zinc/22/07/84/180220784.db2.gz REOXOISIEFPWIM-CHWSQXEVSA-N 2 2 297.374 0.844 50 0 CCAALP [NH3+]CCc1ccc(C(=O)NCCc2[nH]cc[nH+]2)cc1 ZINC000139598648 350448087 /nfs/dbraw/zinc/44/80/87/350448087.db2.gz HKJXXGKEGVPLBM-UHFFFAOYSA-N 2 2 258.325 0.883 50 0 CCAALP C[NH+](C)C[C@@]1(CO)CCCN(Cc2c[nH+]c[nH]2)C1 ZINC000215747446 351937886 /nfs/dbraw/zinc/93/78/86/351937886.db2.gz HBYMINALDZBZJO-ZDUSSCGKSA-N 2 2 252.362 0.546 50 0 CCAALP C[NH+](C)C[C@@]1(CO)CCCN(Cc2c[nH]c[nH+]2)C1 ZINC000215747446 351937889 /nfs/dbraw/zinc/93/78/89/351937889.db2.gz HBYMINALDZBZJO-ZDUSSCGKSA-N 2 2 252.362 0.546 50 0 CCAALP Nc1nc(NCC[NH+]2CCOCC2)cc(C2CC(O)C2)[nH+]1 ZINC000223944849 351992673 /nfs/dbraw/zinc/99/26/73/351992673.db2.gz PJSWGANLKZITND-UHFFFAOYSA-N 2 2 293.371 0.041 50 0 CCAALP COCCCNC(=O)C[N@@H+]1C[C@@H]2C[NH+]3CCCC[C@H]3[C@H]2C1 ZINC000245289677 352317086 /nfs/dbraw/zinc/31/70/86/352317086.db2.gz DLCBXIADOXVDDX-ILXRZTDVSA-N 2 2 295.427 0.555 50 0 CCAALP COCCCNC(=O)C[N@H+]1C[C@@H]2C[NH+]3CCCC[C@H]3[C@H]2C1 ZINC000245289677 352317088 /nfs/dbraw/zinc/31/70/88/352317088.db2.gz DLCBXIADOXVDDX-ILXRZTDVSA-N 2 2 295.427 0.555 50 0 CCAALP COCCCNC(=O)C[NH+]1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@H]2C1 ZINC000245289677 352317092 /nfs/dbraw/zinc/31/70/92/352317092.db2.gz DLCBXIADOXVDDX-ILXRZTDVSA-N 2 2 295.427 0.555 50 0 CCAALP COCCCNC(=O)C[NH+]1C[C@@H]2C[N@H+]3CCCC[C@H]3[C@H]2C1 ZINC000245289677 352317094 /nfs/dbraw/zinc/31/70/94/352317094.db2.gz DLCBXIADOXVDDX-ILXRZTDVSA-N 2 2 295.427 0.555 50 0 CCAALP C[C@H](O)C[N@@H+]1CCN(Cc2[nH+]ccn2C)C[C@H]1C ZINC000247380215 352412484 /nfs/dbraw/zinc/41/24/84/352412484.db2.gz VVBZQYIWPDMDHL-NEPJUHHUSA-N 2 2 252.362 0.307 50 0 CCAALP C[C@H](O)C[N@H+]1CCN(Cc2[nH+]ccn2C)C[C@H]1C ZINC000247380215 352412486 /nfs/dbraw/zinc/41/24/86/352412486.db2.gz VVBZQYIWPDMDHL-NEPJUHHUSA-N 2 2 252.362 0.307 50 0 CCAALP CC(=O)Nc1cc(C[NH3+])cc(C(=O)N2CC[NH+](C)CC2)c1 ZINC000299796163 354053805 /nfs/dbraw/zinc/05/38/05/354053805.db2.gz NRSOMDAAYGLEFQ-UHFFFAOYSA-N 2 2 290.367 0.491 50 0 CCAALP C[NH+]1CCN(C(=O)c2csc3c2CC[NH2+]C3)CC1 ZINC000010231856 388766956 /nfs/dbraw/zinc/76/69/56/388766956.db2.gz UYCHXYXECHLDOF-UHFFFAOYSA-N 2 2 265.382 0.781 50 0 CCAALP [NH3+][C@@H](Cc1ccccc1)C(=O)NCCCn1cc[nH+]c1 ZINC000020506381 171228888 /nfs/dbraw/zinc/22/88/88/171228888.db2.gz UIRWBHPMCPTPCF-AWEZNQCLSA-N 2 2 272.352 0.959 50 0 CCAALP C[N@@H+](Cc1cc2n(n1)CCC[NH2+]C2)C[C@H]1COCCO1 ZINC000072154532 176328091 /nfs/dbraw/zinc/32/80/91/176328091.db2.gz BFPHGCUFXHXYME-AWEZNQCLSA-N 2 2 280.372 0.224 50 0 CCAALP C[N@H+](Cc1cc2n(n1)CCC[NH2+]C2)C[C@H]1COCCO1 ZINC000072154532 176328092 /nfs/dbraw/zinc/32/80/92/176328092.db2.gz BFPHGCUFXHXYME-AWEZNQCLSA-N 2 2 280.372 0.224 50 0 CCAALP [NH3+][C@@H]1CC[C@@H]1NC(=O)c1ccc(Cn2cc[nH+]c2)o1 ZINC000072165096 176330993 /nfs/dbraw/zinc/33/09/93/176330993.db2.gz CHEPMIJWLRESBL-MNOVXSKESA-N 2 2 260.297 0.744 50 0 CCAALP CCc1c(C)[nH+]c(N)nc1N1CC[N@H+](C)[C@@H](CO)C1 ZINC000108041344 281368657 /nfs/dbraw/zinc/36/86/57/281368657.db2.gz QPGAWJSNYAASJZ-SNVBAGLBSA-N 2 2 265.361 0.042 50 0 CCAALP CCc1c(C)[nH+]c(N)nc1N1CC[N@@H+](C)[C@@H](CO)C1 ZINC000108041344 281368660 /nfs/dbraw/zinc/36/86/60/281368660.db2.gz QPGAWJSNYAASJZ-SNVBAGLBSA-N 2 2 265.361 0.042 50 0 CCAALP CCc1c(C)[nH+]c(C)nc1N1CCO[C@@H](C[NH3+])C1 ZINC000534581266 328311721 /nfs/dbraw/zinc/31/17/21/328311721.db2.gz QEKLKZYNSUDINU-NSHDSACASA-N 2 2 250.346 0.820 50 0 CCAALP CCc1c(C)[nH+]c(C)nc1N1CCO[C@H](C[NH3+])C1 ZINC000534581262 328311954 /nfs/dbraw/zinc/31/19/54/328311954.db2.gz QEKLKZYNSUDINU-LLVKDONJSA-N 2 2 250.346 0.820 50 0 CCAALP Cc1[nH+]cn(CCNC(=O)[C@H](C)N2CC[NH+](C)CC2)c1C ZINC000670471903 545237220 /nfs/dbraw/zinc/23/72/20/545237220.db2.gz YFQSKTMUCFNLEJ-AWEZNQCLSA-N 2 2 293.415 0.252 50 0 CCAALP CCc1[nH+]ccn1CCNC(=O)C[C@H](C)[NH+]1CCOCC1 ZINC000244633388 649637335 /nfs/dbraw/zinc/63/73/35/649637335.db2.gz GCDYQMATZYGMOB-ZDUSSCGKSA-N 2 2 294.399 0.673 50 0 CCAALP C[N@@H+]1CCC[C@@H](CCNc2cc(NCCO)[nH+]c(N)n2)C1 ZINC000828767782 821825464 /nfs/dbraw/zinc/82/54/64/821825464.db2.gz MOYXCSFJQUHQGA-NSHDSACASA-N 2 2 294.403 0.607 50 0 CCAALP C[N@H+]1CCC[C@@H](CCNc2cc(NCCO)[nH+]c(N)n2)C1 ZINC000828767782 821825473 /nfs/dbraw/zinc/82/54/73/821825473.db2.gz MOYXCSFJQUHQGA-NSHDSACASA-N 2 2 294.403 0.607 50 0 CCAALP C[N@@H+]1CCC[C@@H](CCNc2cc(NCCO)nc(N)[nH+]2)C1 ZINC000828767782 821825478 /nfs/dbraw/zinc/82/54/78/821825478.db2.gz MOYXCSFJQUHQGA-NSHDSACASA-N 2 2 294.403 0.607 50 0 CCAALP C[N@H+]1CCC[C@@H](CCNc2cc(NCCO)nc(N)[nH+]2)C1 ZINC000828767782 821825483 /nfs/dbraw/zinc/82/54/83/821825483.db2.gz MOYXCSFJQUHQGA-NSHDSACASA-N 2 2 294.403 0.607 50 0 CCAALP [NH3+][C@@H]1[C@@H]2CC[C@H]1C[N@@H+](CC[C@H]1CCS(=O)(=O)C1)C2 ZINC000885939048 848415742 /nfs/dbraw/zinc/41/57/42/848415742.db2.gz OUTHWYXWXKTEEG-RVMXOQNASA-N 2 2 272.414 0.480 50 0 CCAALP [NH3+][C@@H]1[C@@H]2CC[C@H]1C[N@H+](CC[C@H]1CCS(=O)(=O)C1)C2 ZINC000885939048 848415745 /nfs/dbraw/zinc/41/57/45/848415745.db2.gz OUTHWYXWXKTEEG-RVMXOQNASA-N 2 2 272.414 0.480 50 0 CCAALP