smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(OCC[N@@H+]2CCO[C@@H](CO)C2)cc1 ZINC000094267747 349564212 /nfs/dbraw/zinc/56/42/12/349564212.db2.gz POHTUJMSNOYHRC-CQSZACIVSA-N 1 2 262.309 0.630 10 30 CCEELO N#Cc1ccc(OCC[N@H+]2CCO[C@@H](CO)C2)cc1 ZINC000094267747 349564215 /nfs/dbraw/zinc/56/42/15/349564215.db2.gz POHTUJMSNOYHRC-CQSZACIVSA-N 1 2 262.309 0.630 10 30 CCEELO CC1CC(C#N)(C(=O)N(C)C[C@@H]2C[N@H+](C)CCO2)C1 ZINC000601733392 362371602 /nfs/dbraw/zinc/37/16/02/362371602.db2.gz BUSPGTVGNGDTNH-LXVYMNJGSA-N 1 2 265.357 0.715 10 30 CCEELO CC1CC(C#N)(C(=O)N(C)C[C@@H]2C[N@@H+](C)CCO2)C1 ZINC000601733392 362371604 /nfs/dbraw/zinc/37/16/04/362371604.db2.gz BUSPGTVGNGDTNH-LXVYMNJGSA-N 1 2 265.357 0.715 10 30 CCEELO N#Cc1ccc([C@@H](O)C[N@@H+]2CCO[C@H](CO)C2)cc1 ZINC000130572191 350241762 /nfs/dbraw/zinc/24/17/62/350241762.db2.gz NNEKUJWMSMABKV-KBPBESRZSA-N 1 2 262.309 0.285 10 30 CCEELO N#Cc1ccc([C@@H](O)C[N@H+]2CCO[C@H](CO)C2)cc1 ZINC000130572191 350241765 /nfs/dbraw/zinc/24/17/65/350241765.db2.gz NNEKUJWMSMABKV-KBPBESRZSA-N 1 2 262.309 0.285 10 30 CCEELO N#Cc1ccccc1/C=C/C(=O)NC[C@H]1C[NH+]2CCN1CC2 ZINC000178627705 351236113 /nfs/dbraw/zinc/23/61/13/351236113.db2.gz DIYWHPIGZAHWCA-JFDDCEBESA-N 1 2 296.374 0.687 10 30 CCEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)c3cc(C#N)ccn3)C[C@@H]21 ZINC000408061777 357896585 /nfs/dbraw/zinc/89/65/85/357896585.db2.gz XEWBFCTWJDBAAU-UONOGXRCSA-N 1 2 286.335 0.498 10 30 CCEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)c3cc(C#N)ccn3)C[C@@H]21 ZINC000408061777 357896589 /nfs/dbraw/zinc/89/65/89/357896589.db2.gz XEWBFCTWJDBAAU-UONOGXRCSA-N 1 2 286.335 0.498 10 30 CCEELO C[C@H]1OCC[C@H]1NC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000330242639 291225793 /nfs/dbraw/zinc/22/57/93/291225793.db2.gz GFOYEUWHPSSHMS-NDBYEHHHSA-N 1 2 283.372 0.483 10 30 CCEELO C[C@H]1OCC[C@H]1NC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000330242639 291225796 /nfs/dbraw/zinc/22/57/96/291225796.db2.gz GFOYEUWHPSSHMS-NDBYEHHHSA-N 1 2 283.372 0.483 10 30 CCEELO C=CCCS(=O)(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000121009365 389146025 /nfs/dbraw/zinc/14/60/25/389146025.db2.gz FQIARHPTVZYFLW-GFCCVEGCSA-N 1 2 274.386 0.299 10 30 CCEELO C=CCCO[C@H](C)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000194600549 389098983 /nfs/dbraw/zinc/09/89/83/389098983.db2.gz LJMDZKDZPLLEOC-VXGBXAGGSA-N 1 2 256.346 0.414 10 30 CCEELO C=CCCO[C@H](C)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000194600549 389098987 /nfs/dbraw/zinc/09/89/87/389098987.db2.gz LJMDZKDZPLLEOC-VXGBXAGGSA-N 1 2 256.346 0.414 10 30 CCEELO C[N@@H+]1CCO[C@H](CNC(=O)CSc2nncs2)C1 ZINC000328757711 389136675 /nfs/dbraw/zinc/13/66/75/389136675.db2.gz VGFRWFXCQXXBRZ-MRVPVSSYSA-N 1 2 288.398 0.917 10 30 CCEELO C[N@H+]1CCO[C@H](CNC(=O)CSc2nncs2)C1 ZINC000328757711 389136676 /nfs/dbraw/zinc/13/66/76/389136676.db2.gz VGFRWFXCQXXBRZ-MRVPVSSYSA-N 1 2 288.398 0.917 10 30 CCEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)NCC3(CC#N)CC3)C[C@@H]21 ZINC000328862051 389141463 /nfs/dbraw/zinc/14/14/63/389141463.db2.gz FOFYTPOKEYDHNW-QWHCGFSZSA-N 1 2 292.383 0.999 10 30 CCEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)NCC3(CC#N)CC3)C[C@@H]21 ZINC000328862051 389141464 /nfs/dbraw/zinc/14/14/64/389141464.db2.gz FOFYTPOKEYDHNW-QWHCGFSZSA-N 1 2 292.383 0.999 10 30 CCEELO COC[C@H](NC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@@H]2C1)C1CC1 ZINC000328857225 389141873 /nfs/dbraw/zinc/14/18/73/389141873.db2.gz DEVAPEXFBDJILE-MJBXVCDLSA-N 1 2 297.399 0.730 10 30 CCEELO COC[C@H](NC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@@H]2C1)C1CC1 ZINC000328857225 389141875 /nfs/dbraw/zinc/14/18/75/389141875.db2.gz DEVAPEXFBDJILE-MJBXVCDLSA-N 1 2 297.399 0.730 10 30 CCEELO Cn1ccc(CNC(=O)N2CC[C@H]3OCC[N@H+](C)[C@@H]3C2)n1 ZINC000328858014 389141912 /nfs/dbraw/zinc/14/19/12/389141912.db2.gz DLTKRACUYHQDSX-CHWSQXEVSA-N 1 2 293.371 0.239 10 30 CCEELO Cn1ccc(CNC(=O)N2CC[C@H]3OCC[N@@H+](C)[C@@H]3C2)n1 ZINC000328858014 389141915 /nfs/dbraw/zinc/14/19/15/389141915.db2.gz DLTKRACUYHQDSX-CHWSQXEVSA-N 1 2 293.371 0.239 10 30 CCEELO C[N@@H+]1CCO[C@@H](CNC(=O)N2CCC[C@H]3C(=O)NC[C@H]32)C1 ZINC000329283636 389154512 /nfs/dbraw/zinc/15/45/12/389154512.db2.gz FVEIGFUXYMGVNK-QJPTWQEYSA-N 1 2 296.371 0.282 10 30 CCEELO C[N@H+]1CCO[C@@H](CNC(=O)N2CCC[C@H]3C(=O)NC[C@H]32)C1 ZINC000329283636 389154514 /nfs/dbraw/zinc/15/45/14/389154514.db2.gz FVEIGFUXYMGVNK-QJPTWQEYSA-N 1 2 296.371 0.282 10 30 CCEELO C#CCOCCC(=O)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000155273158 389318388 /nfs/dbraw/zinc/31/83/88/389318388.db2.gz YTVAAMCVPOZETE-CYBMUJFWSA-N 1 2 261.325 0.914 10 30 CCEELO C[C@H](NC(=O)N[C@@H]1CCO[C@@H]1C)[C@H](C)[NH+]1CCOCC1 ZINC000328919046 545020355 /nfs/dbraw/zinc/02/03/55/545020355.db2.gz LJDSBZSMVNQCKU-WUHRBBMRSA-N 1 2 285.388 0.777 10 30 CCEELO CC1(C)COCC[N@@H+]1CCNC(=O)N[C@@H]1CCCNC1=O ZINC000328938387 545020440 /nfs/dbraw/zinc/02/04/40/545020440.db2.gz RMUOXFVZLHQCFH-LLVKDONJSA-N 1 2 298.387 0.720 10 30 CCEELO CC1(C)COCC[N@H+]1CCNC(=O)N[C@@H]1CCCNC1=O ZINC000328938387 545020441 /nfs/dbraw/zinc/02/04/41/545020441.db2.gz RMUOXFVZLHQCFH-LLVKDONJSA-N 1 2 298.387 0.720 10 30 CCEELO C[N@@H+]1CCO[C@H]2CCN(C(=O)CSCC#N)C[C@@H]21 ZINC000408022986 260173612 /nfs/dbraw/zinc/17/36/12/260173612.db2.gz OFIZVSWLZSYHDJ-QWRGUYRKSA-N 1 2 269.370 0.175 10 30 CCEELO C[N@H+]1CCO[C@H]2CCN(C(=O)CSCC#N)C[C@@H]21 ZINC000408022986 260173613 /nfs/dbraw/zinc/17/36/13/260173613.db2.gz OFIZVSWLZSYHDJ-QWRGUYRKSA-N 1 2 269.370 0.175 10 30 CCEELO C[C@H](C(=O)N(C)CCC#N)[N@@H+]1CCCN(C2CC2)CC1 ZINC000172542283 329137133 /nfs/dbraw/zinc/13/71/33/329137133.db2.gz MFRHUFTYVDFRQD-CYBMUJFWSA-N 1 2 278.400 0.917 10 30 CCEELO C[C@H](C(=O)N(C)CCC#N)[N@H+]1CCCN(C2CC2)CC1 ZINC000172542283 329137134 /nfs/dbraw/zinc/13/71/34/329137134.db2.gz MFRHUFTYVDFRQD-CYBMUJFWSA-N 1 2 278.400 0.917 10 30 CCEELO C=CCNC(=O)[C@H](C)[NH2+][C@@H](C)c1nnc2n1CCCC2 ZINC000173630030 329149828 /nfs/dbraw/zinc/14/98/28/329149828.db2.gz WWBIWDRCYTWZJO-QWRGUYRKSA-N 1 2 277.372 0.956 10 30 CCEELO C#C[C@H](C)NC(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000185986186 329337971 /nfs/dbraw/zinc/33/79/71/329337971.db2.gz UYWRSNRYCIESFL-RYUDHWBXSA-N 1 2 251.330 0.124 10 30 CCEELO C[C@H](C#N)NC(=O)[C@@H]1COCC[N@@H+]1CC1CCC1 ZINC000188302830 329365951 /nfs/dbraw/zinc/36/59/51/329365951.db2.gz NOQZJLPREKACQI-PWSUYJOCSA-N 1 2 251.330 0.516 10 30 CCEELO C[C@H](C#N)NC(=O)[C@@H]1COCC[N@H+]1CC1CCC1 ZINC000188302830 329365952 /nfs/dbraw/zinc/36/59/52/329365952.db2.gz NOQZJLPREKACQI-PWSUYJOCSA-N 1 2 251.330 0.516 10 30 CCEELO CO[C@]1(C(=O)NC[C@H]2C[N@H+](C)CCO2)CCOC1 ZINC000329926263 329376495 /nfs/dbraw/zinc/37/64/95/329376495.db2.gz KMUFPVWFQJSZBU-CMPLNLGQSA-N 1 2 258.318 0.079 10 30 CCEELO CO[C@]1(C(=O)NC[C@H]2C[N@@H+](C)CCO2)CCOC1 ZINC000329926263 329376496 /nfs/dbraw/zinc/37/64/96/329376496.db2.gz KMUFPVWFQJSZBU-CMPLNLGQSA-N 1 2 258.318 0.079 10 30 CCEELO C=CCN(CCOC)C(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000190978843 329404028 /nfs/dbraw/zinc/40/40/28/329404028.db2.gz SKHTXHZZLVOSFK-CYBMUJFWSA-N 1 2 285.388 0.551 10 30 CCEELO C=CCN1C(=O)C(=O)N(Cc2[nH+]ccn2CC)C1=O ZINC000195516590 329693588 /nfs/dbraw/zinc/69/35/88/329693588.db2.gz NOPUFTMYOKIKAW-UHFFFAOYSA-N 1 2 262.269 0.380 10 30 CCEELO C#CC[NH+]1CCN(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CC1 ZINC000044756492 330332808 /nfs/dbraw/zinc/33/28/08/330332808.db2.gz ZKKPGRLHDJPCKY-KBPBESRZSA-N 1 2 287.363 0.146 10 30 CCEELO C[C@H](C#N)N1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1 ZINC000070139889 333799687 /nfs/dbraw/zinc/79/96/87/333799687.db2.gz XGAOQDJYVRITLX-GHMZBOCLSA-N 1 2 250.346 0.183 10 30 CCEELO C[N@@H+]1CCO[C@H](CNC(=O)c2cccc(C#CCO)c2)C1 ZINC000091678286 649709458 /nfs/dbraw/zinc/70/94/58/649709458.db2.gz NFGMBEUVISPCHL-OAHLLOKOSA-N 1 2 288.347 0.091 10 30 CCEELO C[N@H+]1CCO[C@H](CNC(=O)c2cccc(C#CCO)c2)C1 ZINC000091678286 649709461 /nfs/dbraw/zinc/70/94/61/649709461.db2.gz NFGMBEUVISPCHL-OAHLLOKOSA-N 1 2 288.347 0.091 10 30 CCEELO N#Cc1ccccc1OCC[N@@H+]1CCO[C@H](CO)C1 ZINC000094268613 349565543 /nfs/dbraw/zinc/56/55/43/349565543.db2.gz 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/nfs/dbraw/zinc/33/51/01/349335101.db2.gz VITPWVOMFDKDJG-VIFPVBQESA-N 1 2 293.758 0.602 10 30 CCEELO C[N@@H+]1CCO[C@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21 ZINC000285272260 283026895 /nfs/dbraw/zinc/02/68/95/283026895.db2.gz PUQJWAKEQBZZCB-STQMWFEESA-N 1 2 274.324 0.431 10 30 CCEELO C[N@H+]1CCO[C@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21 ZINC000285272260 283026896 /nfs/dbraw/zinc/02/68/96/283026896.db2.gz PUQJWAKEQBZZCB-STQMWFEESA-N 1 2 274.324 0.431 10 30 CCEELO C[N@@H+]1CCO[C@@H]2CN(C(=O)c3c[nH]c(C#N)c3)C[C@@H]21 ZINC000377969827 357636129 /nfs/dbraw/zinc/63/61/29/357636129.db2.gz ISYBCEISPSNOLL-NWDGAFQWSA-N 1 2 260.297 0.041 10 30 CCEELO C[N@H+]1CCO[C@@H]2CN(C(=O)c3c[nH]c(C#N)c3)C[C@@H]21 ZINC000377969827 357636134 /nfs/dbraw/zinc/63/61/34/357636134.db2.gz ISYBCEISPSNOLL-NWDGAFQWSA-N 1 2 260.297 0.041 10 30 CCEELO N#Cc1ccc(N2CC[C@H]([NH+]3CCOCC3)C2)nc1 ZINC000105569373 389086855 /nfs/dbraw/zinc/08/68/55/389086855.db2.gz YZSUWHUYYSUBGS-ZDUSSCGKSA-N 1 2 258.325 0.864 10 30 CCEELO Cn1cc[nH+]c1[C@@H]1CN(C(=O)NCCC#N)CCN1C ZINC000408367570 389342794 /nfs/dbraw/zinc/34/27/94/389342794.db2.gz XJYGCDQXNASCEE-NSHDSACASA-N 1 2 276.344 0.332 10 30 CCEELO C[C@@H](C#N)CNC(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000182809405 389718221 /nfs/dbraw/zinc/71/82/21/389718221.db2.gz JMRZMIMADNLYBU-RYUDHWBXSA-N 1 2 266.345 0.262 10 30 CCEELO C[C@H]([C@H](C)NC(=O)N[C@@H]1CCCNC1=O)[NH+]1CCOCC1 ZINC000329133200 227318644 /nfs/dbraw/zinc/31/86/44/227318644.db2.gz YWINKKZPZOFIFT-QJPTWQEYSA-N 1 2 298.387 0.718 10 30 CCEELO O=C(NCc1cn2c([nH+]1)CCCC2)NC[C@H]1COCCO1 ZINC000328799186 545019170 /nfs/dbraw/zinc/01/91/70/545019170.db2.gz XJTJSSNXNPBGHU-LBPRGKRZSA-N 1 2 294.355 0.638 10 30 CCEELO C[C@H](CNC(=O)N(C)[C@@H]1CCNC1=O)[NH+]1CCOCC1 ZINC000328879207 545019460 /nfs/dbraw/zinc/01/94/60/545019460.db2.gz JRNSBFQMVVKCPL-GHMZBOCLSA-N 1 2 284.360 0.282 10 30 CCEELO C[C@@H](C(=O)N(C)CCC#N)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000052856322 261146964 /nfs/dbraw/zinc/14/69/64/261146964.db2.gz 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30 CCEELO C[C@H](CNC(=O)C1(C#N)CCOCC1)[NH+]1CCOCC1 ZINC000109139609 261390772 /nfs/dbraw/zinc/39/07/72/261390772.db2.gz ULFQCMMBZXNYQH-GFCCVEGCSA-N 1 2 281.356 0.144 10 30 CCEELO C=CCNC(=O)C[N@H+]1CCC[C@](O)(C(F)(F)F)C1 ZINC000330840782 264064782 /nfs/dbraw/zinc/06/47/82/264064782.db2.gz SPAQFRSJDQIKRW-SNVBAGLBSA-N 1 2 266.263 0.678 10 30 CCEELO C=CCNC(=O)C[N@@H+]1CCC[C@](O)(C(F)(F)F)C1 ZINC000330840782 264064785 /nfs/dbraw/zinc/06/47/85/264064785.db2.gz SPAQFRSJDQIKRW-SNVBAGLBSA-N 1 2 266.263 0.678 10 30 CCEELO C[C@@H]1OCC[C@H]1NC(=O)N1CCC[C@H]1C[NH+]1CCOCC1 ZINC000329651802 278060719 /nfs/dbraw/zinc/06/07/19/278060719.db2.gz KLNOMVKRBYIFRF-MELADBBJSA-N 1 2 297.399 0.874 10 30 CCEELO Cc1cc(C#N)nc(N2CCN(C)[C@@H](c3[nH]cc[nH+]3)C2)n1 ZINC000376418272 278630128 /nfs/dbraw/zinc/63/01/28/278630128.db2.gz BQLFLPSQHJCYNJ-GFCCVEGCSA-N 1 2 283.339 0.873 10 30 CCEELO Cc1cc(C#N)nc(N2CCN(C)[C@H](c3[nH]cc[nH+]3)C2)n1 ZINC000376418273 278630146 /nfs/dbraw/zinc/63/01/46/278630146.db2.gz BQLFLPSQHJCYNJ-LBPRGKRZSA-N 1 2 283.339 0.873 10 30 CCEELO C=C[C@@H]1OCC[C@H]1NC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000333237699 527504800 /nfs/dbraw/zinc/50/48/00/527504800.db2.gz ZHFNGXGRAMPUPD-MQYQWHSLSA-N 1 2 295.383 0.444 10 30 CCEELO C=C[C@@H]1OCC[C@H]1NC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000333237699 527504803 /nfs/dbraw/zinc/50/48/03/527504803.db2.gz ZHFNGXGRAMPUPD-MQYQWHSLSA-N 1 2 295.383 0.444 10 30 CCEELO CC(C)CNC(=O)[C@@H](C)[NH+]1CCN([C@H](C)C#N)CC1 ZINC000104061156 185889187 /nfs/dbraw/zinc/88/91/87/185889187.db2.gz ZYDIOMVUXSUBDL-CHWSQXEVSA-N 1 2 266.389 0.677 10 30 CCEELO C[C@]([NH3+])(C#N)Cn1cc(I)cn1 ZINC000070678374 348894939 /nfs/dbraw/zinc/89/49/39/348894939.db2.gz YOKFEAVBKMCTGQ-ZETCQYMHSA-N 1 2 276.081 0.729 10 30 CCEELO Nc1nccnc1C(=O)NC[C@H]1CCn2cc[nH+]c2C1 ZINC000328628990 354241093 /nfs/dbraw/zinc/24/10/93/354241093.db2.gz OHUGNIIWDCRZDD-VIFPVBQESA-N 1 2 272.312 0.823 10 30 CCEELO Cn1cc(C#N)cc1C(=O)N1CCN(C)[C@H](c2[nH]cc[nH+]2)C1 ZINC000328631839 354242009 /nfs/dbraw/zinc/24/20/09/354242009.db2.gz RKILQNRMVQFQRU-ZDUSSCGKSA-N 1 2 298.350 0.749 10 30 CCEELO C[N@@H+]1CCO[C@H]2CN(C(=O)c3c[nH]c(C#N)c3)C[C@@H]21 ZINC000408123679 357927750 /nfs/dbraw/zinc/92/77/50/357927750.db2.gz ISYBCEISPSNOLL-RYUDHWBXSA-N 1 2 260.297 0.041 10 30 CCEELO C[N@H+]1CCO[C@H]2CN(C(=O)c3c[nH]c(C#N)c3)C[C@@H]21 ZINC000408123679 357927752 /nfs/dbraw/zinc/92/77/52/357927752.db2.gz ISYBCEISPSNOLL-RYUDHWBXSA-N 1 2 260.297 0.041 10 30 CCEELO CS(=O)(=O)N1CC[NH2+]C[C@H]1c1ccccc1C#N ZINC000616604792 365383935 /nfs/dbraw/zinc/38/39/35/365383935.db2.gz NUAFPIYDZZZNHC-LBPRGKRZSA-N 1 2 265.338 0.464 10 30 CCEELO C[C@H](c1ccc(C#N)cc1)[N@@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000248173871 285061658 /nfs/dbraw/zinc/06/16/58/285061658.db2.gz VHCABTGDZAUWCL-RISCZKNCSA-N 1 2 298.346 0.262 10 30 CCEELO C[C@H](c1ccc(C#N)cc1)[N@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000248173871 285061659 /nfs/dbraw/zinc/06/16/59/285061659.db2.gz VHCABTGDZAUWCL-RISCZKNCSA-N 1 2 298.346 0.262 10 30 CCEELO C[C@@H](C#N)CN(C)S(=O)(=O)N1CCn2cc[nH+]c2C1 ZINC000407954018 260029976 /nfs/dbraw/zinc/02/99/76/260029976.db2.gz FHALSYRNPAIBHC-JTQLQIEISA-N 1 2 283.357 0.035 10 30 CCEELO C#CCN(C(=O)NC[C@@H]1C[N@H+](C)CCO1)C1CCCC1 ZINC000120553862 389144040 /nfs/dbraw/zinc/14/40/40/389144040.db2.gz WHGFXDPAISIYLT-CQSZACIVSA-N 1 2 279.384 0.904 10 30 CCEELO C#CCN(C(=O)NC[C@@H]1C[N@@H+](C)CCO1)C1CCCC1 ZINC000120553862 389144044 /nfs/dbraw/zinc/14/40/44/389144044.db2.gz WHGFXDPAISIYLT-CQSZACIVSA-N 1 2 279.384 0.904 10 30 CCEELO C[C@H](C[NH+]1CCOCC1)NC(=O)N[C@@H]1CCO[C@@H]1C1CC1 ZINC000328813810 389138829 /nfs/dbraw/zinc/13/88/29/389138829.db2.gz BYPVVNUDZHJSIV-MRVWCRGKSA-N 1 2 297.399 0.778 10 30 CCEELO CN(C(=O)NCC[N@@H+]1CCOC(C)(C)C1)[C@H]1CCNC1=O ZINC000328885554 389142864 /nfs/dbraw/zinc/14/28/64/389142864.db2.gz NMYBWIDDXAVHIX-NSHDSACASA-N 1 2 298.387 0.672 10 30 CCEELO CN(C(=O)NCC[N@H+]1CCOC(C)(C)C1)[C@H]1CCNC1=O ZINC000328885554 389142868 /nfs/dbraw/zinc/14/28/68/389142868.db2.gz NMYBWIDDXAVHIX-NSHDSACASA-N 1 2 298.387 0.672 10 30 CCEELO CN(Cc1nccn1C)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000329392800 389161279 /nfs/dbraw/zinc/16/12/79/389161279.db2.gz SIOWMKJRYSBGGT-LLVKDONJSA-N 1 2 281.360 0.097 10 30 CCEELO CN(Cc1nccn1C)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000329392800 389161281 /nfs/dbraw/zinc/16/12/81/389161281.db2.gz SIOWMKJRYSBGGT-LLVKDONJSA-N 1 2 281.360 0.097 10 30 CCEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)c3cc(C#N)ccn3)C[C@H]21 ZINC000408061780 389823643 /nfs/dbraw/zinc/82/36/43/389823643.db2.gz XEWBFCTWJDBAAU-ZIAGYGMSSA-N 1 2 286.335 0.498 10 30 CCEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)c3cc(C#N)ccn3)C[C@H]21 ZINC000408061780 389823647 /nfs/dbraw/zinc/82/36/47/389823647.db2.gz XEWBFCTWJDBAAU-ZIAGYGMSSA-N 1 2 286.335 0.498 10 30 CCEELO N#Cc1ccc(C[N@H+]2CC[C@@](O)(c3c[nH]nn3)C2)cc1F ZINC000583618125 390297589 /nfs/dbraw/zinc/29/75/89/390297589.db2.gz DYQNMQIXNPMPOB-AWEZNQCLSA-N 1 2 287.298 0.909 10 30 CCEELO N#Cc1ccc(C[N@@H+]2CC[C@@](O)(c3c[nH]nn3)C2)cc1F ZINC000583618125 390297592 /nfs/dbraw/zinc/29/75/92/390297592.db2.gz DYQNMQIXNPMPOB-AWEZNQCLSA-N 1 2 287.298 0.909 10 30 CCEELO C[C@@H]1OCC[C@@H]1NC(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000328905933 263899044 /nfs/dbraw/zinc/89/90/44/263899044.db2.gz BCXZJIGOGZVJNB-XQQFMLRXSA-N 1 2 283.372 0.484 10 30 CCEELO N#Cc1ccc(F)cc1C[N@H+]1C[C@H](O)C[C@@H]1CO ZINC000185151228 303192424 /nfs/dbraw/zinc/19/24/24/303192424.db2.gz RHSRAYMYBXCUCH-CHWSQXEVSA-N 1 2 250.273 0.625 10 30 CCEELO N#Cc1ccc(F)cc1C[N@@H+]1C[C@H](O)C[C@@H]1CO ZINC000185151228 303192425 /nfs/dbraw/zinc/19/24/25/303192425.db2.gz RHSRAYMYBXCUCH-CHWSQXEVSA-N 1 2 250.273 0.625 10 30 CCEELO C=CCCO[C@@H](C)C(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000172752949 329138599 /nfs/dbraw/zinc/13/85/99/329138599.db2.gz HDNVWBJNIASMHH-KBPBESRZSA-N 1 2 282.384 0.901 10 30 CCEELO C=C(C)CS(=O)(=O)N1CC[N@@H+](CCOC)[C@H](C)C1 ZINC000189630629 329384638 /nfs/dbraw/zinc/38/46/38/329384638.db2.gz CRNROIQXVZMCDB-GFCCVEGCSA-N 1 2 276.402 0.545 10 30 CCEELO C=C(C)CS(=O)(=O)N1CC[N@H+](CCOC)[C@H](C)C1 ZINC000189630629 329384640 /nfs/dbraw/zinc/38/46/40/329384640.db2.gz CRNROIQXVZMCDB-GFCCVEGCSA-N 1 2 276.402 0.545 10 30 CCEELO CCCN[C@H](C#N)CC[N@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000062435386 520059979 /nfs/dbraw/zinc/05/99/79/520059979.db2.gz WQNPQHVJCWUZBV-NWDGAFQWSA-N 1 2 273.402 0.387 10 30 CCEELO CCCN[C@H](C#N)CC[N@@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000062435386 520059982 /nfs/dbraw/zinc/05/99/82/520059982.db2.gz WQNPQHVJCWUZBV-NWDGAFQWSA-N 1 2 273.402 0.387 10 30 CCEELO C=CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000105889526 526625816 /nfs/dbraw/zinc/62/58/16/526625816.db2.gz ZTSAFZIYZYDMCU-OLZOCXBDSA-N 1 2 278.356 0.275 10 30 CCEELO C=CCNC(=O)[C@@H](C)[N@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000105889526 526625821 /nfs/dbraw/zinc/62/58/21/526625821.db2.gz ZTSAFZIYZYDMCU-OLZOCXBDSA-N 1 2 278.356 0.275 10 30 CCEELO Cc1nc(C#N)cc(N2CC[C@H]([NH+]3CCOCC3)C2)n1 ZINC000308185397 624858786 /nfs/dbraw/zinc/85/87/86/624858786.db2.gz IVTBUMGAPZAGRU-ZDUSSCGKSA-N 1 2 273.340 0.568 10 30 CCEELO C[N@@H+]1CCO[C@@H](CNC(=O)NCC2(O)CCCC2)C1 ZINC000329121823 529782341 /nfs/dbraw/zinc/78/23/41/529782341.db2.gz QSFLBVNFHIJDDX-NSHDSACASA-N 1 2 271.361 0.126 10 30 CCEELO C[N@H+]1CCO[C@@H](CNC(=O)NCC2(O)CCCC2)C1 ZINC000329121823 529782342 /nfs/dbraw/zinc/78/23/42/529782342.db2.gz QSFLBVNFHIJDDX-NSHDSACASA-N 1 2 271.361 0.126 10 30 CCEELO C[N@@H+]1CCO[C@H]2CCN(C(=O)NCCC#N)C[C@@H]21 ZINC000408057831 357893792 /nfs/dbraw/zinc/89/37/92/357893792.db2.gz AHBAGJSTCIDJOF-QWRGUYRKSA-N 1 2 252.318 0.015 10 30 CCEELO C[N@H+]1CCO[C@H]2CCN(C(=O)NCCC#N)C[C@@H]21 ZINC000408057831 357893797 /nfs/dbraw/zinc/89/37/97/357893797.db2.gz AHBAGJSTCIDJOF-QWRGUYRKSA-N 1 2 252.318 0.015 10 30 CCEELO C[C@@H]1CN(C(=O)c2c[nH]c(C#N)c2)C[C@@H]1[NH+]1CCOCC1 ZINC000181332784 189294539 /nfs/dbraw/zinc/29/45/39/189294539.db2.gz NCULGFGSPAPDLO-RISCZKNCSA-N 1 2 288.351 0.679 10 30 CCEELO N#Cc1ccc([C@@H](O)C[NH+]2CC(NC(=O)C3CC3)C2)cc1 ZINC000187982332 388906932 /nfs/dbraw/zinc/90/69/32/388906932.db2.gz FRVRQEVHKRFUHU-HNNXBMFYSA-N 1 2 285.347 0.802 10 30 CCEELO C=CCN(CC=C)C(=O)[C@@H](C)[N@@H+]1CCCN(C)C(=O)C1 ZINC000191121595 389006829 /nfs/dbraw/zinc/00/68/29/389006829.db2.gz MTMSTKGGEHCZFY-CYBMUJFWSA-N 1 2 279.384 0.740 10 30 CCEELO C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1CCCN(C)C(=O)C1 ZINC000191121595 389006831 /nfs/dbraw/zinc/00/68/31/389006831.db2.gz MTMSTKGGEHCZFY-CYBMUJFWSA-N 1 2 279.384 0.740 10 30 CCEELO C[C@@H](CNC(=O)Cc1ccc(C#N)cc1)[NH+]1CCOCC1 ZINC000194855616 389106725 /nfs/dbraw/zinc/10/67/25/389106725.db2.gz AKJFAXACFFSZOU-ZDUSSCGKSA-N 1 2 287.363 0.938 10 30 CCEELO C=C(C)CNC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000334171883 389459154 /nfs/dbraw/zinc/45/91/54/389459154.db2.gz BNTIBRPJGHEQTM-RYUDHWBXSA-N 1 2 253.346 0.677 10 30 CCEELO C=C(C)CNC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000334171883 389459157 /nfs/dbraw/zinc/45/91/57/389459157.db2.gz BNTIBRPJGHEQTM-RYUDHWBXSA-N 1 2 253.346 0.677 10 30 CCEELO N#C[C@@H]1CCC[C@H]1NC(=O)NCC1([NH+]2CCOCC2)CC1 ZINC000333151286 228191280 /nfs/dbraw/zinc/19/12/80/228191280.db2.gz LUNCLKRLVIRYBU-QWHCGFSZSA-N 1 2 292.383 0.843 10 30 CCEELO O=C(NC[C@H](O)C[NH+]1CCOCC1)[C@@H]1CCCCS1 ZINC000329655693 545024809 /nfs/dbraw/zinc/02/48/09/545024809.db2.gz MJVWABKSPGMWMF-RYUDHWBXSA-N 1 2 288.413 0.922 10 30 CCEELO C[N@@H+]1CCO[C@@H]2CN(C(=O)c3ccc(CC#N)cc3)C[C@H]21 ZINC000408008767 260170635 /nfs/dbraw/zinc/17/06/35/260170635.db2.gz FYSFBSDIEWDYGF-HUUCEWRRSA-N 1 2 285.347 0.908 10 30 CCEELO C[N@H+]1CCO[C@@H]2CN(C(=O)c3ccc(CC#N)cc3)C[C@H]21 ZINC000408008767 260170636 /nfs/dbraw/zinc/17/06/36/260170636.db2.gz FYSFBSDIEWDYGF-HUUCEWRRSA-N 1 2 285.347 0.908 10 30 CCEELO C#CCOc1ccc(C(=O)NC[C@@H]2C[N@H+](C)CCO2)cc1 ZINC000162384298 264317427 /nfs/dbraw/zinc/31/74/27/264317427.db2.gz TUFAUFODIFGAQL-OAHLLOKOSA-N 1 2 288.347 0.759 10 30 CCEELO C#CCOc1ccc(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)cc1 ZINC000162384298 264317429 /nfs/dbraw/zinc/31/74/29/264317429.db2.gz TUFAUFODIFGAQL-OAHLLOKOSA-N 1 2 288.347 0.759 10 30 CCEELO C#C[C@@H](C)NC(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000185986202 329337951 /nfs/dbraw/zinc/33/79/51/329337951.db2.gz UYWRSNRYCIESFL-NEPJUHHUSA-N 1 2 251.330 0.124 10 30 CCEELO COCCC/[NH+]=C\c1cn(C[C@H]2CCOC2)nn1 ZINC000536958811 330383818 /nfs/dbraw/zinc/38/38/18/330383818.db2.gz KXLOSTRCSFVPSP-NUBYWOLOSA-N 1 2 252.318 0.770 10 30 CCEELO C=C[C@@](C)(CC)C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000134932049 334108784 /nfs/dbraw/zinc/10/87/84/334108784.db2.gz HCEQZUYNEOSYGP-JSGCOSHPSA-N 1 2 270.373 0.398 10 30 CCEELO Cc1nnccc1NC(=O)N1CC[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000329063590 534872852 /nfs/dbraw/zinc/87/28/52/534872852.db2.gz VLNPPAONJYPTPJ-QWHCGFSZSA-N 1 2 291.355 0.735 10 30 CCEELO Cc1nnccc1NC(=O)N1CC[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000329063590 534872854 /nfs/dbraw/zinc/87/28/54/534872854.db2.gz VLNPPAONJYPTPJ-QWHCGFSZSA-N 1 2 291.355 0.735 10 30 CCEELO C=C[C@@H]1OCC[C@H]1NC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000333237701 527503821 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Cc1cc(NC(=O)NC[C@@H]2CCn3cc[nH+]c3C2)nn1C ZINC000328645425 354245367 /nfs/dbraw/zinc/24/53/67/354245367.db2.gz ZQMJJVXAMAIIGC-LLVKDONJSA-N 1 2 288.355 0.935 10 30 CCEELO Cc1oc(C#N)cc1C(=O)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C ZINC000408406373 358077427 /nfs/dbraw/zinc/07/74/27/358077427.db2.gz QKVZJZAIAWTJRG-OLZOCXBDSA-N 1 2 275.308 0.615 10 30 CCEELO Cc1oc(C#N)cc1C(=O)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C ZINC000408406373 358077430 /nfs/dbraw/zinc/07/74/30/358077430.db2.gz QKVZJZAIAWTJRG-OLZOCXBDSA-N 1 2 275.308 0.615 10 30 CCEELO C[C@H]1OCC[C@H]1NC(=O)N1C[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000330255862 291226153 /nfs/dbraw/zinc/22/61/53/291226153.db2.gz KGTHAGDHZDIJBO-WYUUTHIRSA-N 1 2 269.345 0.093 10 30 CCEELO C[C@H]1OCC[C@H]1NC(=O)N1C[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000330255862 291226156 /nfs/dbraw/zinc/22/61/56/291226156.db2.gz KGTHAGDHZDIJBO-WYUUTHIRSA-N 1 2 269.345 0.093 10 30 CCEELO CN(C(=O)NC[C@H]1CCCn2cc[nH+]c21)[C@@H]1COC[C@H]1O ZINC000329286924 389154636 /nfs/dbraw/zinc/15/46/36/389154636.db2.gz OWOZHDAWQYQEJP-IJLUTSLNSA-N 1 2 294.355 0.366 10 30 CCEELO CN(Cc1nccn1C)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000329392802 389161485 /nfs/dbraw/zinc/16/14/85/389161485.db2.gz SIOWMKJRYSBGGT-NSHDSACASA-N 1 2 281.360 0.097 10 30 CCEELO CN(Cc1nccn1C)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000329392802 389161487 /nfs/dbraw/zinc/16/14/87/389161487.db2.gz SIOWMKJRYSBGGT-NSHDSACASA-N 1 2 281.360 0.097 10 30 CCEELO CC#CCNC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000335072860 389535983 /nfs/dbraw/zinc/53/59/83/389535983.db2.gz GTUREXQEFGWNEE-RYUDHWBXSA-N 1 2 251.330 0.124 10 30 CCEELO CC#CCNC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000335072860 389535985 /nfs/dbraw/zinc/53/59/85/389535985.db2.gz GTUREXQEFGWNEE-RYUDHWBXSA-N 1 2 251.330 0.124 10 30 CCEELO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH2+]CCC#N ZINC000035162038 172022488 /nfs/dbraw/zinc/02/24/88/172022488.db2.gz GCBKYBZYSMMRKB-GFCCVEGCSA-N 1 2 296.396 0.863 10 30 CCEELO C[C@H](CNC(=O)N1CCO[C@H](C2CC2)C1)[NH+]1CCOCC1 ZINC000330157186 228052378 /nfs/dbraw/zinc/05/23/78/228052378.db2.gz ZEXWSONFNUEKCU-OCCSQVGLSA-N 1 2 297.399 0.732 10 30 CCEELO C[C@H]1OCC[C@H]1NC(=O)NCC[N@@H+]1CCOC(C)(C)C1 ZINC000330200697 228063543 /nfs/dbraw/zinc/06/35/43/228063543.db2.gz WUQOFICAZUNDQQ-VXGBXAGGSA-N 1 2 285.388 0.778 10 30 CCEELO C[C@H]1OCC[C@H]1NC(=O)NCC[N@H+]1CCOC(C)(C)C1 ZINC000330200697 228063546 /nfs/dbraw/zinc/06/35/46/228063546.db2.gz WUQOFICAZUNDQQ-VXGBXAGGSA-N 1 2 285.388 0.778 10 30 CCEELO Cc1cnc([C@H](C)NC(=O)N2C[C@@H]3OCC[N@H+](C)[C@H]3C2)o1 ZINC000329404238 545022554 /nfs/dbraw/zinc/02/25/54/545022554.db2.gz BKGITXCZVCJYCK-SRVKXCTJSA-N 1 2 294.355 0.973 10 30 CCEELO Cc1cnc([C@H](C)NC(=O)N2C[C@@H]3OCC[N@@H+](C)[C@H]3C2)o1 ZINC000329404238 545022555 /nfs/dbraw/zinc/02/25/55/545022555.db2.gz BKGITXCZVCJYCK-SRVKXCTJSA-N 1 2 294.355 0.973 10 30 CCEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)N[C@@H]3CCC[C@H]3C#N)C[C@@H]21 ZINC000332788441 545034228 /nfs/dbraw/zinc/03/42/28/545034228.db2.gz YGIRABNJBBLGIB-RFQIPJPRSA-N 1 2 292.383 0.793 10 30 CCEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)N[C@@H]3CCC[C@H]3C#N)C[C@@H]21 ZINC000332788441 545034230 /nfs/dbraw/zinc/03/42/30/545034230.db2.gz YGIRABNJBBLGIB-RFQIPJPRSA-N 1 2 292.383 0.793 10 30 CCEELO C[C@@H](C(=O)N1CCCC1)[NH+]1CCN(C(C)(C)C#N)CC1 ZINC000070138543 260152139 /nfs/dbraw/zinc/15/21/39/260152139.db2.gz GPUBBNSOJOUVEY-ZDUSSCGKSA-N 1 2 278.400 0.917 10 30 CCEELO C[N@@H+]1CCO[C@H]2CCN(C(=O)C(C)(C)C#N)C[C@@H]21 ZINC000408023206 260173250 /nfs/dbraw/zinc/17/32/50/260173250.db2.gz YJMZUFXSHCIFFX-QWRGUYRKSA-N 1 2 251.330 0.468 10 30 CCEELO C[N@H+]1CCO[C@H]2CCN(C(=O)C(C)(C)C#N)C[C@@H]21 ZINC000408023206 260173252 /nfs/dbraw/zinc/17/32/52/260173252.db2.gz YJMZUFXSHCIFFX-QWRGUYRKSA-N 1 2 251.330 0.468 10 30 CCEELO Cn1cc[nH+]c1CN1CCN(C(=O)C(C)(C)C#N)CC1 ZINC000106030164 261366467 /nfs/dbraw/zinc/36/64/67/261366467.db2.gz HCPILDAYFOEEJV-UHFFFAOYSA-N 1 2 275.356 0.614 10 30 CCEELO C[C@@H](C#N)N1CC[NH+](CC(=O)NC2CCCCC2)CC1 ZINC000109452968 327881846 /nfs/dbraw/zinc/88/18/46/327881846.db2.gz IAWQRSJOQVFVKY-ZDUSSCGKSA-N 1 2 278.400 0.965 10 30 CCEELO C#CCOCCC(=O)NC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000151943631 327242556 /nfs/dbraw/zinc/24/25/56/327242556.db2.gz GFCMPPKTAKQMDQ-CYBMUJFWSA-N 1 2 266.341 0.006 10 30 CCEELO C#CCOCCC(=O)NC[C@@H]1C[N@H+](C2CC2)CCO1 ZINC000151943631 327242557 /nfs/dbraw/zinc/24/25/57/327242557.db2.gz GFCMPPKTAKQMDQ-CYBMUJFWSA-N 1 2 266.341 0.006 10 30 CCEELO C[C@@H](CNC(=O)NCCCCC#N)[NH+]1CCOCC1 ZINC000171421664 329075752 /nfs/dbraw/zinc/07/57/52/329075752.db2.gz DSBNFUREFJATIP-LBPRGKRZSA-N 1 2 268.361 0.700 10 30 CCEELO C=CCNC(=O)[C@@H](C)[N@H+]1CCN2CCCC[C@@H]2C1 ZINC000172800517 329139047 /nfs/dbraw/zinc/13/90/47/329139047.db2.gz DTECCGGEKAFFMS-CHWSQXEVSA-N 1 2 251.374 0.847 10 30 CCEELO C=CCNC(=O)[C@@H](C)[N@@H+]1CCN2CCCC[C@@H]2C1 ZINC000172800517 329139046 /nfs/dbraw/zinc/13/90/46/329139046.db2.gz DTECCGGEKAFFMS-CHWSQXEVSA-N 1 2 251.374 0.847 10 30 CCEELO C[C@H]1CN(C(=O)C(C)(C)C#N)C[C@@H]1[NH+]1CCOCC1 ZINC000173855665 329152831 /nfs/dbraw/zinc/15/28/31/329152831.db2.gz JEODBFZSUSBSCC-RYUDHWBXSA-N 1 2 265.357 0.715 10 30 CCEELO CN(C[C@H]1C[N@H+](C)CCO1)C(=O)C1(C#N)CCCC1 ZINC000601737046 362374344 /nfs/dbraw/zinc/37/43/44/362374344.db2.gz KEWALXRVQQGOCF-GFCCVEGCSA-N 1 2 265.357 0.859 10 30 CCEELO CN(C[C@H]1C[N@@H+](C)CCO1)C(=O)C1(C#N)CCCC1 ZINC000601737046 362374351 /nfs/dbraw/zinc/37/43/51/362374351.db2.gz KEWALXRVQQGOCF-GFCCVEGCSA-N 1 2 265.357 0.859 10 30 CCEELO C=CCSCCNC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000170923698 350874460 /nfs/dbraw/zinc/87/44/60/350874460.db2.gz SYUQAOHRPHGJFT-NSHDSACASA-N 1 2 273.402 0.535 10 30 CCEELO C=CCSCCNC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000170923698 350874462 /nfs/dbraw/zinc/87/44/62/350874462.db2.gz SYUQAOHRPHGJFT-NSHDSACASA-N 1 2 273.402 0.535 10 30 CCEELO C#CCNC(=O)NC[C@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000174000662 351066589 /nfs/dbraw/zinc/06/65/89/351066589.db2.gz DPWGBAYILSWUFM-LLVKDONJSA-N 1 2 288.355 0.420 10 30 CCEELO C#CCNC(=O)NC[C@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC000174000662 351066592 /nfs/dbraw/zinc/06/65/92/351066592.db2.gz DPWGBAYILSWUFM-LLVKDONJSA-N 1 2 288.355 0.420 10 30 CCEELO N#Cc1ccc(F)cc1C[N@H+]1C[C@@H](O)C[C@@H]1CO ZINC000185151249 351435888 /nfs/dbraw/zinc/43/58/88/351435888.db2.gz RHSRAYMYBXCUCH-OLZOCXBDSA-N 1 2 250.273 0.625 10 30 CCEELO N#Cc1ccc(F)cc1C[N@@H+]1C[C@@H](O)C[C@@H]1CO ZINC000185151249 351435892 /nfs/dbraw/zinc/43/58/92/351435892.db2.gz RHSRAYMYBXCUCH-OLZOCXBDSA-N 1 2 250.273 0.625 10 30 CCEELO C=C[C@H](C(=O)OC)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000380731426 357705563 /nfs/dbraw/zinc/70/55/63/357705563.db2.gz JBTYVKIIIIIWSI-NWDGAFQWSA-N 1 2 254.330 0.121 10 30 CCEELO CS(=O)(=O)N1CC[NH2+]C[C@@H]1c1ccccc1C#N ZINC000616639456 365399715 /nfs/dbraw/zinc/39/97/15/365399715.db2.gz NUAFPIYDZZZNHC-GFCCVEGCSA-N 1 2 265.338 0.464 10 30 CCEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)NC[C@@H]3CCCOC3)C[C@H]21 ZINC000328884216 389143523 /nfs/dbraw/zinc/14/35/23/389143523.db2.gz NSASMGDXRITXLJ-BFHYXJOUSA-N 1 2 297.399 0.732 10 30 CCEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)NC[C@@H]3CCCOC3)C[C@H]21 ZINC000328884216 389143525 /nfs/dbraw/zinc/14/35/25/389143525.db2.gz NSASMGDXRITXLJ-BFHYXJOUSA-N 1 2 297.399 0.732 10 30 CCEELO C=CCNC(=O)NC(=O)C[N@@H+]1CCCC[C@@H]1c1cn[nH]c1 ZINC000114202374 389130732 /nfs/dbraw/zinc/13/07/32/389130732.db2.gz AVDZPFVYOFSXME-GFCCVEGCSA-N 1 2 291.355 0.949 10 30 CCEELO C=CCNC(=O)NC(=O)C[N@H+]1CCCC[C@@H]1c1cn[nH]c1 ZINC000114202374 389130736 /nfs/dbraw/zinc/13/07/36/389130736.db2.gz AVDZPFVYOFSXME-GFCCVEGCSA-N 1 2 291.355 0.949 10 30 CCEELO C[C@H](C[NH+]1CCOCC1)NC(=O)[C@@H]1OC[C@@H]2COCC[C@@H]12 ZINC000329526861 389169020 /nfs/dbraw/zinc/16/90/20/389169020.db2.gz RRWRBRWERQUBCX-XJFOESAGSA-N 1 2 298.383 0.715 10 30 CCEELO CCCC[N@@H+]1CCOC[C@H]1C(=O)N[C@H](C)CC#N ZINC000248652828 389248701 /nfs/dbraw/zinc/24/87/01/389248701.db2.gz YLCHVNMGDROBPU-NEPJUHHUSA-N 1 2 253.346 0.906 10 30 CCEELO CCCC[N@H+]1CCOC[C@H]1C(=O)N[C@H](C)CC#N ZINC000248652828 389248703 /nfs/dbraw/zinc/24/87/03/389248703.db2.gz YLCHVNMGDROBPU-NEPJUHHUSA-N 1 2 253.346 0.906 10 30 CCEELO N#CC1(C(=O)N2CCN(Cc3[nH]cc[nH+]3)CC2)CCC1 ZINC000408190651 389832472 /nfs/dbraw/zinc/83/24/72/389832472.db2.gz BWGVIWMQPHPRRG-UHFFFAOYSA-N 1 2 273.340 0.748 10 30 CCEELO N#Cc1cc(F)ccc1C[N@H+]1CC[C@](O)(c2cn[nH]n2)C1 ZINC000583618197 390299544 /nfs/dbraw/zinc/29/95/44/390299544.db2.gz KMTVAVMPTCGSGK-CQSZACIVSA-N 1 2 287.298 0.909 10 30 CCEELO N#Cc1cc(F)ccc1C[N@@H+]1CC[C@](O)(c2cn[nH]n2)C1 ZINC000583618197 390299546 /nfs/dbraw/zinc/29/95/46/390299546.db2.gz KMTVAVMPTCGSGK-CQSZACIVSA-N 1 2 287.298 0.909 10 30 CCEELO Cn1cc(CNC(=O)N2CC[C@H]([NH+]3CCOCC3)C2)cn1 ZINC000329742201 545025324 /nfs/dbraw/zinc/02/53/24/545025324.db2.gz PHVOVIPXKLXPBR-ZDUSSCGKSA-N 1 2 293.371 0.241 10 30 CCEELO N#CC1(C(=O)N2CC[C@H]([NH+]3CCOCC3)C2)CCC1 ZINC000088645739 260233879 /nfs/dbraw/zinc/23/38/79/260233879.db2.gz ZTKKGLDWYJRNBP-LBPRGKRZSA-N 1 2 263.341 0.613 10 30 CCEELO C=C(C)CS(=O)(=O)N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC000248950850 261223014 /nfs/dbraw/zinc/22/30/14/261223014.db2.gz KIJUXLGCZJUSPU-CHWSQXEVSA-N 1 2 288.413 0.545 10 30 CCEELO N#Cc1nccnc1N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000105569429 279550058 /nfs/dbraw/zinc/55/00/58/279550058.db2.gz YYAMFTXOKZUJKI-NSHDSACASA-N 1 2 259.313 0.259 10 30 CCEELO C=C(C)CN(C)C(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000180491196 329219840 /nfs/dbraw/zinc/21/98/40/329219840.db2.gz IXHMHKAITZRYPR-GFCCVEGCSA-N 1 2 255.362 0.925 10 30 CCEELO N/C(=N/O)c1cc(N2CCC[C@@H](CO)C2)cc[nH+]1 ZINC000061813669 526802477 /nfs/dbraw/zinc/80/24/77/526802477.db2.gz KKELQCJEVKMPJN-SECBINFHSA-N 1 2 250.302 0.385 10 30 CCEELO C[N@@H+]1CCO[C@H](CNC(=O)N2CCO[C@@H]3CCC[C@@H]32)C1 ZINC000329096977 529787896 /nfs/dbraw/zinc/78/78/96/529787896.db2.gz BZGCIYJQQIVAFQ-FRRDWIJNSA-N 1 2 283.372 0.484 10 30 CCEELO C[N@H+]1CCO[C@H](CNC(=O)N2CCO[C@@H]3CCC[C@@H]32)C1 ZINC000329096977 529787898 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