smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)C(=O)CN1CCOCC2(CCN(c3ncc4c(c3C#N)CCC[NH2+]C4)CC2)C1 ZINC001164872284 721260467 /nfs/dbraw/zinc/26/04/67/721260467.db2.gz CUMZYDVWOSIWOS-UHFFFAOYSA-N 1 1 426.565 0.996 20 30 ICEDMO COC(=O)CC[N@H+]1CCN(C(=O)CC[C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C[C@H]1C ZINC001466481202 1068970087 /nfs/dbraw/zinc/97/00/87/1068970087.db2.gz XJAYMFNCYLEJTR-CRAIPNDOSA-N 1 1 441.488 0.859 20 30 ICEDMO COC(=O)CC[N@@H+]1CCN(C(=O)CC[C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C[C@H]1C ZINC001466481202 1068970083 /nfs/dbraw/zinc/97/00/83/1068970083.db2.gz XJAYMFNCYLEJTR-CRAIPNDOSA-N 1 1 441.488 0.859 20 30 ICEDMO COC(=O)CC[N@H+]1CCN(C(=O)CC[C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C[C@@H]1C ZINC001466481203 1068969961 /nfs/dbraw/zinc/96/99/61/1068969961.db2.gz XJAYMFNCYLEJTR-MAUKXSAKSA-N 1 1 441.488 0.859 20 30 ICEDMO COC(=O)CC[N@@H+]1CCN(C(=O)CC[C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C[C@@H]1C ZINC001466481203 1068969958 /nfs/dbraw/zinc/96/99/58/1068969958.db2.gz XJAYMFNCYLEJTR-MAUKXSAKSA-N 1 1 441.488 0.859 20 30 ICEDMO COC(=O)CC[N@H+]1CCN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C[C@H]1C ZINC001466481204 1068970557 /nfs/dbraw/zinc/97/05/57/1068970557.db2.gz XJAYMFNCYLEJTR-QAPCUYQASA-N 1 1 441.488 0.859 20 30 ICEDMO COC(=O)CC[N@@H+]1CCN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C[C@H]1C ZINC001466481204 1068970552 /nfs/dbraw/zinc/97/05/52/1068970552.db2.gz XJAYMFNCYLEJTR-QAPCUYQASA-N 1 1 441.488 0.859 20 30 ICEDMO COC(=O)CC[N@H+]1CCN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C[C@@H]1C ZINC001466481205 1068970759 /nfs/dbraw/zinc/97/07/59/1068970759.db2.gz XJAYMFNCYLEJTR-YJBOKZPZSA-N 1 1 441.488 0.859 20 30 ICEDMO COC(=O)CC[N@@H+]1CCN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C[C@@H]1C ZINC001466481205 1068970758 /nfs/dbraw/zinc/97/07/58/1068970758.db2.gz XJAYMFNCYLEJTR-YJBOKZPZSA-N 1 1 441.488 0.859 20 30 ICEDMO N#C[C@]12CN(C(=O)NCCC[NH+]3CCN(Cc4ccccc4)CC3)C[C@H]1CS(=O)(=O)C2 ZINC001467724700 1069027842 /nfs/dbraw/zinc/02/78/42/1069027842.db2.gz LAHRGFDUNUXLNP-RBBKRZOGSA-N 1 1 445.589 0.774 20 30 ICEDMO C[N@H+]1CCN(CCCNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)[C@H](c2ccccc2)C1 ZINC001467724974 1069027357 /nfs/dbraw/zinc/02/73/57/1069027357.db2.gz NNNUNAPSQLWGSE-JAXLGGSGSA-N 1 1 445.589 0.945 20 30 ICEDMO C[N@@H+]1CCN(CCCNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)[C@H](c2ccccc2)C1 ZINC001467724974 1069027345 /nfs/dbraw/zinc/02/73/45/1069027345.db2.gz NNNUNAPSQLWGSE-JAXLGGSGSA-N 1 1 445.589 0.945 20 30 ICEDMO CN1CC[N@@H+](CCCNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)[C@H](c2ccccc2)C1 ZINC001467724974 1069027330 /nfs/dbraw/zinc/02/73/30/1069027330.db2.gz NNNUNAPSQLWGSE-JAXLGGSGSA-N 1 1 445.589 0.945 20 30 ICEDMO C[N@H+]1CCN(CCCNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)[C@@H](c2ccccc2)C1 ZINC001467724977 1069027657 /nfs/dbraw/zinc/02/76/57/1069027657.db2.gz NNNUNAPSQLWGSE-TUNNFDKTSA-N 1 1 445.589 0.945 20 30 ICEDMO C[N@@H+]1CCN(CCCNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)[C@@H](c2ccccc2)C1 ZINC001467724977 1069027642 /nfs/dbraw/zinc/02/76/42/1069027642.db2.gz NNNUNAPSQLWGSE-TUNNFDKTSA-N 1 1 445.589 0.945 20 30 ICEDMO CN1CC[N@@H+](CCCNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)[C@@H](c2ccccc2)C1 ZINC001467724977 1069027626 /nfs/dbraw/zinc/02/76/26/1069027626.db2.gz NNNUNAPSQLWGSE-TUNNFDKTSA-N 1 1 445.589 0.945 20 30 ICEDMO C#CC[N@@H+]1CCC[C@H](NC(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C1 ZINC001467765931 1069029846 /nfs/dbraw/zinc/02/98/46/1069029846.db2.gz BMMDAPBGEQLUOY-FQEVSTJZSA-N 1 1 434.562 0.745 20 30 ICEDMO C#CC[N@H+]1CCC[C@H](NC(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C1 ZINC001467765931 1069029838 /nfs/dbraw/zinc/02/98/38/1069029838.db2.gz BMMDAPBGEQLUOY-FQEVSTJZSA-N 1 1 434.562 0.745 20 30 ICEDMO C#CC[N@@H+]1CCC[C@@H](NC(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C1 ZINC001467765932 1069030640 /nfs/dbraw/zinc/03/06/40/1069030640.db2.gz BMMDAPBGEQLUOY-HXUWFJFHSA-N 1 1 434.562 0.745 20 30 ICEDMO C#CC[N@H+]1CCC[C@@H](NC(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C1 ZINC001467765932 1069030623 /nfs/dbraw/zinc/03/06/23/1069030623.db2.gz BMMDAPBGEQLUOY-HXUWFJFHSA-N 1 1 434.562 0.745 20 30 ICEDMO N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@@H]([N@H+]4CC[C@H](O)C4)C3)CC2)cc1 ZINC001467808379 1069032857 /nfs/dbraw/zinc/03/28/57/1069032857.db2.gz UQNUNBVDNIVEOA-MOPGFXCFSA-N 1 1 432.546 0.626 20 30 ICEDMO N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@H]([N@H+]4CC[C@H](O)C4)C3)CC2)cc1 ZINC001467808380 1069033019 /nfs/dbraw/zinc/03/30/19/1069033019.db2.gz UQNUNBVDNIVEOA-OALUTQOASA-N 1 1 432.546 0.626 20 30 ICEDMO N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@H]([N@H+]4CC[C@@H](O)C4)C3)CC2)cc1 ZINC001467808381 1069032689 /nfs/dbraw/zinc/03/26/89/1069032689.db2.gz UQNUNBVDNIVEOA-RBUKOAKNSA-N 1 1 432.546 0.626 20 30 ICEDMO N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@@H]([N@H+]4CC[C@@H](O)C4)C3)CC2)cc1 ZINC001467808382 1069032552 /nfs/dbraw/zinc/03/25/52/1069032552.db2.gz UQNUNBVDNIVEOA-RTBURBONSA-N 1 1 432.546 0.626 20 30 ICEDMO 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COCC[N@@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N(C)CC(=O)N1CCOCC1 ZINC001519115644 1071008600 /nfs/dbraw/zinc/00/86/00/1071008600.db2.gz IKHKUJIXSJHDSC-UHFFFAOYSA-N 1 1 441.536 0.690 20 30 ICEDMO COCC[N@@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1CCN(C(=O)COC)CC1 ZINC001519116861 1071009901 /nfs/dbraw/zinc/00/99/01/1071009901.db2.gz NWAFENWBTNBANX-UHFFFAOYSA-N 1 1 441.536 0.690 20 30 ICEDMO COCC[N@@H+](C)CCn1c(-c2cnn(C)c2)nnc1N1CCc2[nH]c(=O)c(C#N)cc2C1 ZINC001519116949 1071009749 /nfs/dbraw/zinc/00/97/49/1071009749.db2.gz QMQSAMOECUCMRN-UHFFFAOYSA-N 1 1 437.508 0.792 20 30 ICEDMO COCC[N@H+](C)CCn1c(-c2cnn(C)c2)nnc1N1CCc2[nH]c(=O)c(C#N)cc2C1 ZINC001519116949 1071009730 /nfs/dbraw/zinc/00/97/30/1071009730.db2.gz QMQSAMOECUCMRN-UHFFFAOYSA-N 1 1 437.508 0.792 20 30 ICEDMO COCC[N@@H+](C)CCn1c(C2CC2)nnc1N1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC001519118625 1071010818 /nfs/dbraw/zinc/01/08/18/1071010818.db2.gz YHNBNSQMRXMBOU-UHFFFAOYSA-N 1 1 427.557 0.974 20 30 ICEDMO 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20 30 ICEDMO C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@H](C)[N@@H+](C)C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC001539215785 1071573476 /nfs/dbraw/zinc/57/34/76/1071573476.db2.gz JEJJICUXTIYXRO-MAUKXSAKSA-N 1 1 431.566 0.788 20 30 ICEDMO C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@@H](C)[N@@H+](C)C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC001539215786 1071573391 /nfs/dbraw/zinc/57/33/91/1071573391.db2.gz JEJJICUXTIYXRO-QAPCUYQASA-N 1 1 431.566 0.788 20 30 ICEDMO C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@H](C)[N@@H+](C)C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC001539215787 1071573517 /nfs/dbraw/zinc/57/35/17/1071573517.db2.gz JEJJICUXTIYXRO-YJBOKZPZSA-N 1 1 431.566 0.788 20 30 ICEDMO C#CCN(c1nnc(CC)n1CCCCN1CC[NH+](CC)CC1)[C@H]1CCS(=O)(=O)C1 ZINC001539219251 1071574919 /nfs/dbraw/zinc/57/49/19/1071574919.db2.gz HOZZRZXFPWKFQF-IBGZPJMESA-N 1 1 436.626 0.885 20 30 ICEDMO C#CCN(c1nnc(CC)n1CCCCN1CC[NH+](CC)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC001539219252 1071574964 /nfs/dbraw/zinc/57/49/64/1071574964.db2.gz HOZZRZXFPWKFQF-LJQANCHMSA-N 1 1 436.626 0.885 20 30 ICEDMO 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C#CCN(c1nnc(COCC)n1C[C@@H]1CCn2cc[nH+]c2C1)[C@@H]1CCS(=O)(=O)C1 ZINC001539231095 1071577956 /nfs/dbraw/zinc/57/79/56/1071577956.db2.gz OHNVJIAYGNXZJH-IAGOWNOFSA-N 1 1 432.550 0.900 20 30 ICEDMO C#CCN(c1nnc(COCC)n1C[C@H]1CCn2cc[nH+]c2C1)[C@H]1CCS(=O)(=O)C1 ZINC001539231097 1071578018 /nfs/dbraw/zinc/57/80/18/1071578018.db2.gz OHNVJIAYGNXZJH-IRXDYDNUSA-N 1 1 432.550 0.900 20 30 ICEDMO C#CCN(c1nnc(COCC)n1C[C@@H]1CCn2cc[nH+]c2C1)[C@H]1CCS(=O)(=O)C1 ZINC001539231099 1071578051 /nfs/dbraw/zinc/57/80/51/1071578051.db2.gz OHNVJIAYGNXZJH-SJORKVTESA-N 1 1 432.550 0.900 20 30 ICEDMO C#CCN(CC#C)c1nnc(C(=O)N2CCCC2)n1CCC[N@@H+]1CCC[C@H]1C(=O)N(C)C ZINC001539231867 1071578590 /nfs/dbraw/zinc/57/85/90/1071578590.db2.gz XYFFIIZMBZLXRA-IBGZPJMESA-N 1 1 439.564 0.530 20 30 ICEDMO C#CCN(CC#C)c1nnc(C(=O)N2CCCC2)n1CCC[N@@H+]1CCC[C@@H]1C(=O)N(C)C ZINC001539231868 1071578534 /nfs/dbraw/zinc/57/85/34/1071578534.db2.gz XYFFIIZMBZLXRA-LJQANCHMSA-N 1 1 439.564 0.530 20 30 ICEDMO C#CCN(c1nnc(CN2CCCC2=O)n1CC[NH+]1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC001539231923 1071578470 /nfs/dbraw/zinc/57/84/70/1071578470.db2.gz ZFBKWXNVTAIPFY-KRWDZBQOSA-N 1 1 434.566 0.123 20 30 ICEDMO C#CCN(c1nnc(CN2CCCC2=O)n1CC[NH+]1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC001539231930 1071578434 /nfs/dbraw/zinc/57/84/34/1071578434.db2.gz ZFBKWXNVTAIPFY-QGZVFWFLSA-N 1 1 434.566 0.123 20 30 ICEDMO C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC[N@@H+]1CC ZINC001539267151 1071581246 /nfs/dbraw/zinc/58/12/46/1071581246.db2.gz WWJVTALMXCSTKM-MSOLQXFVSA-N 1 1 434.566 0.168 20 30 ICEDMO C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC[N@@H+]1CC ZINC001539267153 1071581079 /nfs/dbraw/zinc/58/10/79/1071581079.db2.gz WWJVTALMXCSTKM-QZTJIDSGSA-N 1 1 434.566 0.168 20 30 ICEDMO C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCC[N@@H+]1CC ZINC001539267155 1071581138 /nfs/dbraw/zinc/58/11/38/1071581138.db2.gz WWJVTALMXCSTKM-ROUUACIJSA-N 1 1 434.566 0.168 20 30 ICEDMO C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCC[N@@H+]1CC ZINC001539267159 1071581092 /nfs/dbraw/zinc/58/10/92/1071581092.db2.gz WWJVTALMXCSTKM-ZWKOTPCHSA-N 1 1 434.566 0.168 20 30 ICEDMO C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H](C)[NH+]1CCN(CC)CC1 ZINC001539295781 1071582197 /nfs/dbraw/zinc/58/21/97/1071582197.db2.gz GAVVLHGIFPHMIV-MOPGFXCFSA-N 1 1 449.625 0.377 20 30 ICEDMO C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](C)[NH+]1CCN(CC)CC1 ZINC001539295782 1071582261 /nfs/dbraw/zinc/58/22/61/1071582261.db2.gz GAVVLHGIFPHMIV-OALUTQOASA-N 1 1 449.625 0.377 20 30 ICEDMO C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H](C)[NH+]1CCN(CC)CC1 ZINC001539295783 1071582348 /nfs/dbraw/zinc/58/23/48/1071582348.db2.gz GAVVLHGIFPHMIV-RBUKOAKNSA-N 1 1 449.625 0.377 20 30 ICEDMO C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H](C)[NH+]1CCN(CC)CC1 ZINC001539295784 1071582326 /nfs/dbraw/zinc/58/23/26/1071582326.db2.gz GAVVLHGIFPHMIV-RTBURBONSA-N 1 1 449.625 0.377 20 30 ICEDMO C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](C)C[NH+]1CCOCC1 ZINC001539296890 1071582222 /nfs/dbraw/zinc/58/22/22/1071582222.db2.gz VQWOJVHGZQCJHZ-MSOLQXFVSA-N 1 1 436.582 0.320 20 30 ICEDMO C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H](C)C[NH+]1CCOCC1 ZINC001539296891 1071582811 /nfs/dbraw/zinc/58/28/11/1071582811.db2.gz VQWOJVHGZQCJHZ-QZTJIDSGSA-N 1 1 436.582 0.320 20 30 ICEDMO C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H](C)C[NH+]1CCOCC1 ZINC001539296892 1071582794 /nfs/dbraw/zinc/58/27/94/1071582794.db2.gz VQWOJVHGZQCJHZ-ROUUACIJSA-N 1 1 436.582 0.320 20 30 ICEDMO C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H](C)C[NH+]1CCOCC1 ZINC001539296893 1071582739 /nfs/dbraw/zinc/58/27/39/1071582739.db2.gz VQWOJVHGZQCJHZ-ZWKOTPCHSA-N 1 1 436.582 0.320 20 30 ICEDMO C#CCN(CC#CC)c1nnc([C@@H]2CCC(=O)N2)n1C[C@@]1([NH+]2CCOCC2)CCSC1 ZINC001539317636 1071583194 /nfs/dbraw/zinc/58/31/94/1071583194.db2.gz DJGFTYOAHWKVJS-AVRDEDQJSA-N 1 1 442.589 0.900 20 30 ICEDMO C#CCN(CC#CC)c1nnc([C@H]2CCC(=O)N2)n1C[C@@]1([NH+]2CCOCC2)CCSC1 ZINC001539317637 1071583295 /nfs/dbraw/zinc/58/32/95/1071583295.db2.gz DJGFTYOAHWKVJS-GCJKJVERSA-N 1 1 442.589 0.900 20 30 ICEDMO C#CCN(CC#CC)c1nnc([C@@H]2CCC(=O)N2)n1C[C@]1([NH+]2CCOCC2)CCSC1 ZINC001539317640 1071583309 /nfs/dbraw/zinc/58/33/09/1071583309.db2.gz DJGFTYOAHWKVJS-PGRDOPGGSA-N 1 1 442.589 0.900 20 30 ICEDMO C#CCN(CC#CC)c1nnc([C@H]2CCC(=O)N2)n1C[C@]1([NH+]2CCOCC2)CCSC1 ZINC001539317642 1071583245 /nfs/dbraw/zinc/58/32/45/1071583245.db2.gz DJGFTYOAHWKVJS-XMSQKQJNSA-N 1 1 442.589 0.900 20 30 ICEDMO C#CCN(CCOC)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@]1(O)CC[N@@H+](C)C1 ZINC001539400028 1071587136 /nfs/dbraw/zinc/58/71/36/1071587136.db2.gz YACFPICJAVMXDA-NRFANRHFSA-N 1 1 447.561 0.501 20 30 ICEDMO C#CCN(CCOC)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@@]1(O)CC[N@@H+](C)C1 ZINC001539400029 1071587055 /nfs/dbraw/zinc/58/70/55/1071587055.db2.gz YACFPICJAVMXDA-OAQYLSRUSA-N 1 1 447.561 0.501 20 30 ICEDMO C#CCN(CCOC)c1nnc(CNC(=O)c2cccs2)n1C[C@]1(O)CC[N@@H+](C)C1 ZINC001539420094 1071588405 /nfs/dbraw/zinc/58/84/05/1071588405.db2.gz BBBMEUUJSAZKKP-FQEVSTJZSA-N 1 1 432.550 0.422 20 30 ICEDMO C#CCN(CCOC)c1nnc(CNC(=O)c2cccs2)n1C[C@@]1(O)CC[N@@H+](C)C1 ZINC001539420095 1071588940 /nfs/dbraw/zinc/58/89/40/1071588940.db2.gz BBBMEUUJSAZKKP-HXUWFJFHSA-N 1 1 432.550 0.422 20 30 ICEDMO C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCN2CC[N@H+](C)C(C)(C)C2)CC1 ZINC001539428765 1071589403 /nfs/dbraw/zinc/58/94/03/1071589403.db2.gz WMCMEKHWYDSFTN-UHFFFAOYSA-N 1 1 442.612 0.295 20 30 ICEDMO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[N@H+]2CCC[C@@H](C)C2)CC1 ZINC001539429722 1071590406 /nfs/dbraw/zinc/59/04/06/1071590406.db2.gz CCMLJVXJAPHELO-MSOLQXFVSA-N 1 1 437.614 0.375 20 30 ICEDMO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[N@H+]2CCC[C@@H](C)C2)CC1 ZINC001539429732 1071590286 /nfs/dbraw/zinc/59/02/86/1071590286.db2.gz CCMLJVXJAPHELO-QZTJIDSGSA-N 1 1 437.614 0.375 20 30 ICEDMO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[N@H+]2CCC[C@H](C)C2)CC1 ZINC001539429734 1071589990 /nfs/dbraw/zinc/58/99/90/1071589990.db2.gz CCMLJVXJAPHELO-ROUUACIJSA-N 1 1 437.614 0.375 20 30 ICEDMO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[N@H+]2CCC[C@H](C)C2)CC1 ZINC001539429735 1071590173 /nfs/dbraw/zinc/59/01/73/1071590173.db2.gz CCMLJVXJAPHELO-ZWKOTPCHSA-N 1 1 437.614 0.375 20 30 ICEDMO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCCn2cc[nH+]c2C)CC1 ZINC001539431799 1071591504 /nfs/dbraw/zinc/59/15/04/1071591504.db2.gz WLSIRSGZMQRXOX-KRWDZBQOSA-N 1 1 448.597 0.629 20 30 ICEDMO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCCn2cc[nH+]c2C)CC1 ZINC001539431803 1071591335 /nfs/dbraw/zinc/59/13/35/1071591335.db2.gz WLSIRSGZMQRXOX-QGZVFWFLSA-N 1 1 448.597 0.629 20 30 ICEDMO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[N@@H+](C)C2CCCC2)CC1 ZINC001539432294 1071592257 /nfs/dbraw/zinc/59/22/57/1071592257.db2.gz ZRVHNDMDDCIGPC-KRWDZBQOSA-N 1 1 437.614 0.518 20 30 ICEDMO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[N@@H+](C)C2CCCC2)CC1 ZINC001539432296 1071592088 /nfs/dbraw/zinc/59/20/88/1071592088.db2.gz ZRVHNDMDDCIGPC-QGZVFWFLSA-N 1 1 437.614 0.518 20 30 ICEDMO C#CCN1CCN(c2nnc(-c3ccc(OC)c(OC)c3)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539436464 1071591995 /nfs/dbraw/zinc/59/19/95/1071591995.db2.gz TUVVPLCPIRJYPT-HSZRJFAPSA-N 1 1 440.548 0.784 20 30 ICEDMO C#CCN1CCN(c2nnc(-c3ccc(OC)c(OC)c3)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539436465 1071592190 /nfs/dbraw/zinc/59/21/90/1071592190.db2.gz TUVVPLCPIRJYPT-QHCPKHFHSA-N 1 1 440.548 0.784 20 30 ICEDMO C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2CC[N@H+]2CCN(C)C(C)(C)C2)CC1 ZINC001539443950 1071592588 /nfs/dbraw/zinc/59/25/88/1071592588.db2.gz BZJJUEGYFNSERT-UHFFFAOYSA-N 1 1 425.585 0.460 20 30 ICEDMO C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2CC[N@@H+]2CCN(C)C(C)(C)C2)CC1 ZINC001539443950 1071592576 /nfs/dbraw/zinc/59/25/76/1071592576.db2.gz BZJJUEGYFNSERT-UHFFFAOYSA-N 1 1 425.585 0.460 20 30 ICEDMO C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2CCN2CC[N@@H+](C)C(C)(C)C2)CC1 ZINC001539443950 1071592560 /nfs/dbraw/zinc/59/25/60/1071592560.db2.gz BZJJUEGYFNSERT-UHFFFAOYSA-N 1 1 425.585 0.460 20 30 ICEDMO C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2C[C@H](C)[NH+]2CCN(CC)CC2)CC1 ZINC001539444714 1071592617 /nfs/dbraw/zinc/59/26/17/1071592617.db2.gz SZDQBWCXIMOJOX-IBGZPJMESA-N 1 1 425.585 0.460 20 30 ICEDMO C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2C[C@@H](C)[NH+]2CCN(CC)CC2)CC1 ZINC001539444717 1071592756 /nfs/dbraw/zinc/59/27/56/1071592756.db2.gz SZDQBWCXIMOJOX-LJQANCHMSA-N 1 1 425.585 0.460 20 30 ICEDMO C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H](C(C)C)[NH+]2CCOCC2)CC1 ZINC001539446104 1071592884 /nfs/dbraw/zinc/59/28/84/1071592884.db2.gz QPLBFHBYMJNLHK-MOPGFXCFSA-N 1 1 429.569 0.341 20 30 ICEDMO C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H](C(C)C)[NH+]2CCOCC2)CC1 ZINC001539446105 1071593449 /nfs/dbraw/zinc/59/34/49/1071593449.db2.gz QPLBFHBYMJNLHK-OALUTQOASA-N 1 1 429.569 0.341 20 30 ICEDMO C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H](C(C)C)[NH+]2CCOCC2)CC1 ZINC001539446106 1071593332 /nfs/dbraw/zinc/59/33/32/1071593332.db2.gz QPLBFHBYMJNLHK-RBUKOAKNSA-N 1 1 429.569 0.341 20 30 ICEDMO C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H](C(C)C)[NH+]2CCOCC2)CC1 ZINC001539446107 1071593293 /nfs/dbraw/zinc/59/32/93/1071593293.db2.gz QPLBFHBYMJNLHK-RTBURBONSA-N 1 1 429.569 0.341 20 30 ICEDMO C#CCN1CCN(c2nnc(Cc3c(F)cccc3F)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001539452169 1071593171 /nfs/dbraw/zinc/59/31/71/1071593171.db2.gz MVLFCGCDMQGLLD-JOCHJYFZSA-N 1 1 430.503 0.969 20 30 ICEDMO C#CCN1CCN(c2nnc(Cc3c(F)cccc3F)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001539452170 1071593202 /nfs/dbraw/zinc/59/32/02/1071593202.db2.gz MVLFCGCDMQGLLD-QFIPXVFZSA-N 1 1 430.503 0.969 20 30 ICEDMO C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC[NH+]2CCC(C)CC2)CC1 ZINC001539452489 1071593911 /nfs/dbraw/zinc/59/39/11/1071593911.db2.gz UGOQKGRDEZMSEY-IBGZPJMESA-N 1 1 434.610 0.667 20 30 ICEDMO C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC[NH+]2CCC(C)CC2)CC1 ZINC001539452491 1071593747 /nfs/dbraw/zinc/59/37/47/1071593747.db2.gz UGOQKGRDEZMSEY-LJQANCHMSA-N 1 1 434.610 0.667 20 30 ICEDMO C#CCN1CCN(c2nnc(COc3ccccc3F)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001539462807 1071594934 /nfs/dbraw/zinc/59/49/34/1071594934.db2.gz ZRHVCAYMNKGQFC-JOCHJYFZSA-N 1 1 428.512 0.818 20 30 ICEDMO C#CCN1CCN(c2nnc(COc3ccccc3F)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001539462808 1071595203 /nfs/dbraw/zinc/59/52/03/1071595203.db2.gz ZRHVCAYMNKGQFC-QFIPXVFZSA-N 1 1 428.512 0.818 20 30 ICEDMO C#CCN1CCN(c2nnc([C@H]3CCCO3)n2CCC[N@@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001539462935 1071595022 /nfs/dbraw/zinc/59/50/22/1071595022.db2.gz QDVMRKZULUJOJS-VQTJNVASSA-N 1 1 443.596 0.828 20 30 ICEDMO C#CCN1CCN(c2nnc([C@H]3CCCO3)n2CCC[N@@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001539462936 1071595120 /nfs/dbraw/zinc/59/51/20/1071595120.db2.gz QDVMRKZULUJOJS-WOJBJXKFSA-N 1 1 443.596 0.828 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H]2CC[N@H+](CC)C2)CC1 ZINC001539467213 1071596168 /nfs/dbraw/zinc/59/61/68/1071596168.db2.gz OWTFSXXGACFCMT-KRWDZBQOSA-N 1 1 429.569 0.724 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@H]2CC[N@H+](CC)C2)CC1 ZINC001539467214 1071596222 /nfs/dbraw/zinc/59/62/22/1071596222.db2.gz OWTFSXXGACFCMT-QGZVFWFLSA-N 1 1 429.569 0.724 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc([C@H](C)OCCOC)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539469158 1071596058 /nfs/dbraw/zinc/59/60/58/1071596058.db2.gz OGFYPGPIVOHZSN-HTAPYJJXSA-N 1 1 448.568 0.035 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc([C@H](C)OCCOC)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539469160 1071596082 /nfs/dbraw/zinc/59/60/82/1071596082.db2.gz OGFYPGPIVOHZSN-JTSKRJEESA-N 1 1 448.568 0.035 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc([C@@H](C)OCCOC)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539469162 1071596280 /nfs/dbraw/zinc/59/62/80/1071596280.db2.gz OGFYPGPIVOHZSN-VGOFRKELSA-N 1 1 448.568 0.035 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc([C@@H](C)OCCOC)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539469164 1071596649 /nfs/dbraw/zinc/59/66/49/1071596649.db2.gz OGFYPGPIVOHZSN-VGSWGCGISA-N 1 1 448.568 0.035 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001539470454 1071596776 /nfs/dbraw/zinc/59/67/76/1071596776.db2.gz QIYXTZGZPFBZRY-DEOSSOPVSA-N 1 1 447.543 0.849 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001539470455 1071596692 /nfs/dbraw/zinc/59/66/92/1071596692.db2.gz QIYXTZGZPFBZRY-XMMPIXPASA-N 1 1 447.543 0.849 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc(-c3ccc(C)o3)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001539470751 1071596663 /nfs/dbraw/zinc/59/66/63/1071596663.db2.gz XZPUEMWWGCDGTM-JOCHJYFZSA-N 1 1 426.521 0.879 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc(-c3ccc(C)o3)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001539470752 1071596604 /nfs/dbraw/zinc/59/66/04/1071596604.db2.gz XZPUEMWWGCDGTM-QFIPXVFZSA-N 1 1 426.521 0.879 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001539473818 1071596633 /nfs/dbraw/zinc/59/66/33/1071596633.db2.gz CIEMVCFRDMFFJC-DEOSSOPVSA-N 1 1 447.543 0.849 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001539473819 1071596715 /nfs/dbraw/zinc/59/67/15/1071596715.db2.gz CIEMVCFRDMFFJC-XMMPIXPASA-N 1 1 447.543 0.849 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc(-c3cccn3C)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539475610 1071597231 /nfs/dbraw/zinc/59/72/31/1071597231.db2.gz JTTACIIVMXZFBR-JOCHJYFZSA-N 1 1 425.537 0.316 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc(-c3cccn3C)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539475611 1071597093 /nfs/dbraw/zinc/59/70/93/1071597093.db2.gz JTTACIIVMXZFBR-QFIPXVFZSA-N 1 1 425.537 0.316 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCC[N@@H+]2CC)CC1 ZINC001539477676 1071597442 /nfs/dbraw/zinc/59/74/42/1071597442.db2.gz VMBFFLWVIMRZCK-MSOLQXFVSA-N 1 1 427.553 0.679 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCC[N@@H+]2CC)CC1 ZINC001539477677 1071597593 /nfs/dbraw/zinc/59/75/93/1071597593.db2.gz VMBFFLWVIMRZCK-QZTJIDSGSA-N 1 1 427.553 0.679 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCC[N@@H+]2CC)CC1 ZINC001539477678 1071598108 /nfs/dbraw/zinc/59/81/08/1071598108.db2.gz VMBFFLWVIMRZCK-ROUUACIJSA-N 1 1 427.553 0.679 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CCC[N@@H+]2CC)CC1 ZINC001539477679 1071597895 /nfs/dbraw/zinc/59/78/95/1071597895.db2.gz VMBFFLWVIMRZCK-ZWKOTPCHSA-N 1 1 427.553 0.679 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc(-c3cnccn3)n2CCC[NH+]2CCOCC2)CC1 ZINC001539477762 1071598135 /nfs/dbraw/zinc/59/81/35/1071598135.db2.gz XXDVDAKALRVFJU-UHFFFAOYSA-N 1 1 438.536 0.423 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCOC3)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001539481230 1071598024 /nfs/dbraw/zinc/59/80/24/1071598024.db2.gz IYSHIEGCTRFZMR-AVRDEDQJSA-N 1 1 430.553 0.205 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCCOC3)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001539481231 1071598157 /nfs/dbraw/zinc/59/81/57/1071598157.db2.gz IYSHIEGCTRFZMR-GCJKJVERSA-N 1 1 430.553 0.205 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCOC3)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001539481232 1071598065 /nfs/dbraw/zinc/59/80/65/1071598065.db2.gz IYSHIEGCTRFZMR-PGRDOPGGSA-N 1 1 430.553 0.205 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCCOC3)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001539481233 1071597931 /nfs/dbraw/zinc/59/79/31/1071597931.db2.gz IYSHIEGCTRFZMR-XMSQKQJNSA-N 1 1 430.553 0.205 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc(Cc3ccncc3)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001539484373 1071599033 /nfs/dbraw/zinc/59/90/33/1071599033.db2.gz MVGDRSKMGRPIIN-HSZRJFAPSA-N 1 1 437.548 0.296 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc(Cc3ccncc3)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001539484374 1071599015 /nfs/dbraw/zinc/59/90/15/1071599015.db2.gz MVGDRSKMGRPIIN-QHCPKHFHSA-N 1 1 437.548 0.296 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc(COCC)n2CC[N@H+]2CCOC(C)(C)C2)CC1 ZINC001539490013 1071599551 /nfs/dbraw/zinc/59/95/51/1071599551.db2.gz QPMKMLCIZJBRLM-UHFFFAOYSA-N 1 1 432.569 0.891 20 30 ICEDMO C#CCNC(=O)C1CCN(c2nnc(COCC)n2CC[N@@H+]2CCOC(C)(C)C2)CC1 ZINC001539490013 1071599539 /nfs/dbraw/zinc/59/95/39/1071599539.db2.gz QPMKMLCIZJBRLM-UHFFFAOYSA-N 1 1 432.569 0.891 20 30 ICEDMO C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[N@H+]2CCCC[C@H]2C1 ZINC001539496895 1071599995 /nfs/dbraw/zinc/59/99/95/1071599995.db2.gz JBFJXAKLPWKLBH-CVEARBPZSA-N 1 1 426.612 0.929 20 30 ICEDMO C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[N@H+]2CCCC[C@H]2C1 ZINC001539496905 1071599939 /nfs/dbraw/zinc/59/99/39/1071599939.db2.gz JBFJXAKLPWKLBH-HOTGVXAUSA-N 1 1 426.612 0.929 20 30 ICEDMO C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[N@H+]2CCCC[C@@H]2C1 ZINC001539496907 1071600106 /nfs/dbraw/zinc/60/01/06/1071600106.db2.gz JBFJXAKLPWKLBH-HZPDHXFCSA-N 1 1 426.612 0.929 20 30 ICEDMO C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[N@H+]2CCCC[C@@H]2C1 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SOWUIVAIVAEMFC-QGZVFWFLSA-N 1 1 442.520 0.785 20 30 ICEDMO C=CCNC(=O)Cn1c(-c2cc(OC)cc(OC)c2)nnc1N1CC[N@@H+]2CCOC[C@H]2C1 ZINC001540865040 1071689775 /nfs/dbraw/zinc/68/97/75/1071689775.db2.gz SOWUIVAIVAEMFC-QGZVFWFLSA-N 1 1 442.520 0.785 20 30 ICEDMO C=CCNC(=O)Cn1c(-c2ccc(OC)c(OC)c2)nnc1N1CC[N@H+]2CCOC[C@@H]2C1 ZINC001540866201 1071689745 /nfs/dbraw/zinc/68/97/45/1071689745.db2.gz GHNINCPUURLNAB-KRWDZBQOSA-N 1 1 442.520 0.785 20 30 ICEDMO C=CCNC(=O)Cn1c(-c2ccc(OC)c(OC)c2)nnc1N1CC[N@@H+]2CCOC[C@@H]2C1 ZINC001540866201 1071689740 /nfs/dbraw/zinc/68/97/40/1071689740.db2.gz GHNINCPUURLNAB-KRWDZBQOSA-N 1 1 442.520 0.785 20 30 ICEDMO C=CCNC(=O)Cn1c(-c2ccc(OC)c(OC)c2)nnc1N1CC[N@H+]2CCOC[C@H]2C1 ZINC001540866202 1071689717 /nfs/dbraw/zinc/68/97/17/1071689717.db2.gz GHNINCPUURLNAB-QGZVFWFLSA-N 1 1 442.520 0.785 20 30 ICEDMO C=CCNC(=O)Cn1c(-c2ccc(OC)c(OC)c2)nnc1N1CC[N@@H+]2CCOC[C@H]2C1 ZINC001540866202 1071689714 /nfs/dbraw/zinc/68/97/14/1071689714.db2.gz GHNINCPUURLNAB-QGZVFWFLSA-N 1 1 442.520 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C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CC[C@](C)([NH+]2CCOCC2)C1 ZINC001540874336 1071695489 /nfs/dbraw/zinc/69/54/89/1071695489.db2.gz CLLAFQWDXIKIET-QFIPXVFZSA-N 1 1 442.568 0.743 20 30 ICEDMO C=CCNC(=O)Cn1c(COc2cccc(C)c2)nnc1N1CC[N@H+]2CCOC[C@H]2C1 ZINC001540874464 1071695505 /nfs/dbraw/zinc/69/55/05/1071695505.db2.gz HMOPNBLRQKOMTF-GOSISDBHSA-N 1 1 426.521 0.989 20 30 ICEDMO C=CCNC(=O)Cn1c(COc2cccc(C)c2)nnc1N1CC[N@@H+]2CCOC[C@H]2C1 ZINC001540874464 1071695501 /nfs/dbraw/zinc/69/55/01/1071695501.db2.gz HMOPNBLRQKOMTF-GOSISDBHSA-N 1 1 426.521 0.989 20 30 ICEDMO C=CCNC(=O)Cn1c(COc2cccc(C)c2)nnc1N1CC[N@H+]2CCOC[C@@H]2C1 ZINC001540874465 1071695456 /nfs/dbraw/zinc/69/54/56/1071695456.db2.gz HMOPNBLRQKOMTF-SFHVURJKSA-N 1 1 426.521 0.989 20 30 ICEDMO C=CCNC(=O)Cn1c(COc2cccc(C)c2)nnc1N1CC[N@@H+]2CCOC[C@@H]2C1 ZINC001540874465 1071695454 /nfs/dbraw/zinc/69/54/54/1071695454.db2.gz HMOPNBLRQKOMTF-SFHVURJKSA-N 1 1 426.521 0.989 20 30 ICEDMO C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CC[N@H+](CCOC)[C@H](C)C1 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ZINC001540876556 1071696617 /nfs/dbraw/zinc/69/66/17/1071696617.db2.gz VDUGVIKLNKQUPJ-WMZOPIPTSA-N 1 1 431.585 0.867 20 30 ICEDMO C=CCO[C@H]1CCN(c2nnc(-c3cnn(C)c3)n2CC[NH+]2CCN(C(C)=O)CC2)C1 ZINC001540889190 1071698470 /nfs/dbraw/zinc/69/84/70/1071698470.db2.gz GZUFXVZCOQVBHT-IBGZPJMESA-N 1 1 428.541 0.624 20 30 ICEDMO C=CCO[C@@H]1CCN(c2nnc(-c3cnn(C)c3)n2CC[NH+]2CCN(C(C)=O)CC2)C1 ZINC001540889191 1071698423 /nfs/dbraw/zinc/69/84/23/1071698423.db2.gz GZUFXVZCOQVBHT-LJQANCHMSA-N 1 1 428.541 0.624 20 30 ICEDMO C=CCS(=O)(=O)CCn1c(C(C)C)nnc1N1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC001540897780 1071699642 /nfs/dbraw/zinc/69/96/42/1071699642.db2.gz SEHPGMLCKWMOPF-KRWDZBQOSA-N 1 1 438.598 0.745 20 30 ICEDMO C=CCS(=O)(=O)CCn1c(C(C)C)nnc1N1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1 ZINC001540897781 1071699603 /nfs/dbraw/zinc/69/96/03/1071699603.db2.gz SEHPGMLCKWMOPF-QGZVFWFLSA-N 1 1 438.598 0.745 20 30 ICEDMO C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC001540901522 1071700579 /nfs/dbraw/zinc/70/05/79/1071700579.db2.gz GLLTXLITKPVICS-KRWDZBQOSA-N 1 1 447.565 0.494 20 30 ICEDMO C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC001540901523 1071700621 /nfs/dbraw/zinc/70/06/21/1071700621.db2.gz GLLTXLITKPVICS-QGZVFWFLSA-N 1 1 447.565 0.494 20 30 ICEDMO C=CCS(=O)(=O)CCn1c(C2CC2)nnc1N1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC001540901960 1071701099 /nfs/dbraw/zinc/70/10/99/1071701099.db2.gz WARFNYKAMXMGMA-KRWDZBQOSA-N 1 1 436.582 0.499 20 30 ICEDMO C=CCS(=O)(=O)CCn1c(C2CC2)nnc1N1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1 ZINC001540901961 1071701202 /nfs/dbraw/zinc/70/12/02/1071701202.db2.gz WARFNYKAMXMGMA-QGZVFWFLSA-N 1 1 436.582 0.499 20 30 ICEDMO CC(=O)N1CC[NH+](CCn2c(-c3ccc(C#N)cc3)nnc2N(C)[C@@H](C)CC(N)=O)CC1 ZINC001541002641 1071722731 /nfs/dbraw/zinc/72/27/31/1071722731.db2.gz GXIIXMAKHSXNFB-INIZCTEOSA-N 1 1 438.536 0.681 20 30 ICEDMO CC(=O)N1CC[NH+](CCn2c(-c3ccc(C#N)cc3)nnc2N(C)[C@H](C)CC(N)=O)CC1 ZINC001541002643 1071722526 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/nfs/dbraw/zinc/75/44/23/1071754423.db2.gz XXWMPTIJNDIHLN-IXDOHACOSA-N 1 1 430.557 0.768 20 30 ICEDMO C[C@H](C#N)CN(C)c1nnc([C@H]2CCC(=O)N2)n1CCC[N@H+]1CCC[C@H]1C(=O)N(C)C ZINC001541113553 1071754447 /nfs/dbraw/zinc/75/44/47/1071754447.db2.gz XXWMPTIJNDIHLN-ZACQAIPSSA-N 1 1 430.557 0.768 20 30 ICEDMO C[C@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCC[C@H]1C ZINC001541116082 1071754837 /nfs/dbraw/zinc/75/48/37/1071754837.db2.gz JIXFDZAJEOHOBP-BRWVUGGUSA-N 1 1 439.586 0.691 20 30 ICEDMO C[C@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCC[C@@H]1C ZINC001541116083 1071755038 /nfs/dbraw/zinc/75/50/38/1071755038.db2.gz JIXFDZAJEOHOBP-IKGGRYGDSA-N 1 1 439.586 0.691 20 30 ICEDMO C[C@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCC[C@@H]1C ZINC001541116084 1071755021 /nfs/dbraw/zinc/75/50/21/1071755021.db2.gz JIXFDZAJEOHOBP-IXDOHACOSA-N 1 1 439.586 0.691 20 30 ICEDMO C[C@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCC[C@H]1C ZINC001541116085 1071754903 /nfs/dbraw/zinc/75/49/03/1071754903.db2.gz JIXFDZAJEOHOBP-ZACQAIPSSA-N 1 1 439.586 0.691 20 30 ICEDMO CC(C)[N@@H+](C)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 ZINC001541607263 1071814763 /nfs/dbraw/zinc/81/47/63/1071814763.db2.gz KOKLPQJSMJMCPY-AEFFLSMTSA-N 1 1 435.598 0.697 20 30 ICEDMO CC(C)[N@@H+](C)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@H](C#N)C1 ZINC001541607264 1071814827 /nfs/dbraw/zinc/81/48/27/1071814827.db2.gz KOKLPQJSMJMCPY-FUHWJXTLSA-N 1 1 435.598 0.697 20 30 ICEDMO CC(C)[N@@H+](C)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@H](C#N)C1 ZINC001541607265 1071815084 /nfs/dbraw/zinc/81/50/84/1071815084.db2.gz KOKLPQJSMJMCPY-SJLPKXTDSA-N 1 1 435.598 0.697 20 30 ICEDMO CC(C)[N@@H+](C)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 ZINC001541607266 1071814951 /nfs/dbraw/zinc/81/49/51/1071814951.db2.gz KOKLPQJSMJMCPY-WMZOPIPTSA-N 1 1 435.598 0.697 20 30 ICEDMO CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1C[C@H]1CCC[N@H+]1CCCO ZINC001541675856 1071849780 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/nfs/dbraw/zinc/88/99/51/1071889951.db2.gz CVYZWGVAQYVVLU-IAGOWNOFSA-N 1 1 437.570 0.611 20 30 ICEDMO C[C@@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@@H+]1CC=CCC1 ZINC001541803131 1071889883 /nfs/dbraw/zinc/88/98/83/1071889883.db2.gz CVYZWGVAQYVVLU-IRXDYDNUSA-N 1 1 437.570 0.611 20 30 ICEDMO C[C@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@@H+]1CC=CCC1 ZINC001541803132 1071889794 /nfs/dbraw/zinc/88/97/94/1071889794.db2.gz CVYZWGVAQYVVLU-SJORKVTESA-N 1 1 437.570 0.611 20 30 ICEDMO CC(C)[N@@H+](C)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)[C@H](C#N)C1 ZINC001541943061 1071939415 /nfs/dbraw/zinc/93/94/15/1071939415.db2.gz PEMKELFGZUZTJU-DOTOQJQBSA-N 1 1 438.602 0.405 20 30 ICEDMO CC(C)[N@@H+](C)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)[C@H](C#N)C1 ZINC001541943062 1071939441 /nfs/dbraw/zinc/93/94/41/1071939441.db2.gz PEMKELFGZUZTJU-NVXWUHKLSA-N 1 1 438.602 0.405 20 30 ICEDMO CC(C)[N@@H+](C)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 ZINC001541943063 1071939391 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ZMYRJRGBIRIIPE-VHEBQXMUSA-N 1 1 431.541 0.914 20 30 ICEDMO CCc1nnc(N2CC[C@](C)([NH+]3CCOCC3)C2)n1CCNC(=O)C1N=CC=CC1=O ZINC001546461783 1071384728 /nfs/dbraw/zinc/38/47/28/1071384728.db2.gz HAIMBVPINBMSRF-CILBIJLJSA-N 1 1 429.525 0.668 20 30 ICEDMO CCc1nnc(N2CC[C@@](C)([NH+]3CCOCC3)C2)n1CCNC(=O)C1N=CC=CC1=O ZINC001546461784 1071384765 /nfs/dbraw/zinc/38/47/65/1071384765.db2.gz HAIMBVPINBMSRF-IGCQWYOMSA-N 1 1 429.525 0.668 20 30 ICEDMO CCc1nnc(N2CC[C@](C)([NH+]3CCOCC3)C2)n1CCNC(=O)C1N=CC=CC1=O ZINC001546461785 1071384960 /nfs/dbraw/zinc/38/49/60/1071384960.db2.gz HAIMBVPINBMSRF-KCQYIYACSA-N 1 1 429.525 0.668 20 30 ICEDMO CCc1nnc(N2CC[C@@](C)([NH+]3CCOCC3)C2)n1CCNC(=O)C1N=CC=CC1=O ZINC001546461786 1071384996 /nfs/dbraw/zinc/38/49/96/1071384996.db2.gz HAIMBVPINBMSRF-XDSRXIPYSA-N 1 1 429.525 0.668 20 30 ICEDMO CCc1nnc(N2CCN(c3c(C#N)c(C)nn3C)CC2)n1C[C@H]1CCC[N@H+]1CCCO ZINC001546527857 1072214194 /nfs/dbraw/zinc/21/41/94/1072214194.db2.gz SUGYACHRJXSZLQ-GOSISDBHSA-N 1 1 441.584 0.928 20 30 ICEDMO CCc1nnc(N2CCN(c3c(C#N)c(C)nn3C)CC2)n1C[C@@H]1CCC[N@H+]1CCCO ZINC001546527858 1072214266 /nfs/dbraw/zinc/21/42/66/1072214266.db2.gz SUGYACHRJXSZLQ-SFHVURJKSA-N 1 1 441.584 0.928 20 30 ICEDMO CC[C@@H]1CCCC[N@H+]1CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C#N)C1 ZINC001546645477 1072229891 /nfs/dbraw/zinc/22/98/91/1072229891.db2.gz RDHNUACFKGAIOA-BBWFWOEESA-N 1 1 439.586 0.882 20 30 ICEDMO CC[C@@H]1CCCC[N@H+]1CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C#N)C1 ZINC001546645480 1072229864 /nfs/dbraw/zinc/22/98/64/1072229864.db2.gz RDHNUACFKGAIOA-BRWVUGGUSA-N 1 1 439.586 0.882 20 30 ICEDMO CC[C@@H]1CCCC[N@H+]1CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C#N)C1 ZINC001546645482 1072229685 /nfs/dbraw/zinc/22/96/85/1072229685.db2.gz RDHNUACFKGAIOA-GVDBMIGSSA-N 1 1 439.586 0.882 20 30 ICEDMO CC[C@@H]1CCCC[N@H+]1CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C#N)C1 ZINC001546645484 1072229840 /nfs/dbraw/zinc/22/98/40/1072229840.db2.gz RDHNUACFKGAIOA-ZACQAIPSSA-N 1 1 439.586 0.882 20 30 ICEDMO CCCNC(=O)Cn1c(COc2ccc(C#N)cc2)nnc1N1CC[N@H+]2CCOC[C@H]2C1 ZINC001547259477 1072272616 /nfs/dbraw/zinc/27/26/16/1072272616.db2.gz HSADUJKHZBHFFL-GOSISDBHSA-N 1 1 439.520 0.776 20 30 ICEDMO CCCNC(=O)Cn1c(COc2ccc(C#N)cc2)nnc1N1CC[N@@H+]2CCOC[C@H]2C1 ZINC001547259477 1072272607 /nfs/dbraw/zinc/27/26/07/1072272607.db2.gz HSADUJKHZBHFFL-GOSISDBHSA-N 1 1 439.520 0.776 20 30 ICEDMO CCCNC(=O)Cn1c(COc2ccc(C#N)cc2)nnc1N1CC[N@H+]2CCOC[C@@H]2C1 ZINC001547259483 1072272475 /nfs/dbraw/zinc/27/24/75/1072272475.db2.gz HSADUJKHZBHFFL-SFHVURJKSA-N 1 1 439.520 0.776 20 30 ICEDMO CCCNC(=O)Cn1c(COc2ccc(C#N)cc2)nnc1N1CC[N@@H+]2CCOC[C@@H]2C1 ZINC001547259483 1072272464 /nfs/dbraw/zinc/27/24/64/1072272464.db2.gz HSADUJKHZBHFFL-SFHVURJKSA-N 1 1 439.520 0.776 20 30 ICEDMO CC[N@H+]1CCN(c2nnc(C(=O)NC(C)C)n2CCNC(=O)C2N=CC=CC2=O)C[C@@H]1C ZINC001547708252 1072333612 /nfs/dbraw/zinc/33/36/12/1072333612.db2.gz LUDRYISOBZVQBJ-DXQAYGFFSA-N 1 1 444.540 0.473 20 30 ICEDMO CC[N@H+]1CCN(c2nnc(C(=O)NC(C)C)n2CCNC(=O)C2N=CC=CC2=O)C[C@H]1C ZINC001547708253 1072334550 /nfs/dbraw/zinc/33/45/50/1072334550.db2.gz LUDRYISOBZVQBJ-KIJUOZEOSA-N 1 1 444.540 0.473 20 30 ICEDMO CC[N@H+]1CCN(c2nnc(C(=O)NC(C)C)n2CCNC(=O)C2N=CC=CC2=O)C[C@H]1C ZINC001547708254 1072334495 /nfs/dbraw/zinc/33/44/95/1072334495.db2.gz LUDRYISOBZVQBJ-QFPXGYFVSA-N 1 1 444.540 0.473 20 30 ICEDMO CC[N@H+]1CCN(c2nnc(C(=O)NC(C)C)n2CCNC(=O)C2N=CC=CC2=O)C[C@@H]1C ZINC001547708255 1072334264 /nfs/dbraw/zinc/33/42/64/1072334264.db2.gz LUDRYISOBZVQBJ-UHHPSXQGSA-N 1 1 444.540 0.473 20 30 ICEDMO CC[N@H+]1CCN(c2nnc([C@@H]3CCOC3)n2CCNC(=O)C2N=CC=CC2=O)C[C@H]1C ZINC001547715194 1072335044 /nfs/dbraw/zinc/33/50/44/1072335044.db2.gz GPIUKPKKEDDDCJ-SJTPKYKMSA-N 1 1 429.525 0.839 20 30 ICEDMO CC[N@H+]1CCN(c2nnc([C@@H]3CCOC3)n2CCNC(=O)C2N=CC=CC2=O)C[C@@H]1C ZINC001547715195 1072335338 /nfs/dbraw/zinc/33/53/38/1072335338.db2.gz GPIUKPKKEDDDCJ-SKOAFDGASA-N 1 1 429.525 0.839 20 30 ICEDMO CC[N@H+]1CCN(c2nnc([C@@H]3CCOC3)n2CCNC(=O)C2N=CC=CC2=O)C[C@@H]1C ZINC001547715196 1072335207 /nfs/dbraw/zinc/33/52/07/1072335207.db2.gz GPIUKPKKEDDDCJ-XSAFGROZSA-N 1 1 429.525 0.839 20 30 ICEDMO CC[N@H+]1CCN(c2nnc([C@@H]3CCOC3)n2CCNC(=O)C2N=CC=CC2=O)C[C@H]1C ZINC001547715197 1072334895 /nfs/dbraw/zinc/33/48/95/1072334895.db2.gz GPIUKPKKEDDDCJ-YUMLTWSLSA-N 1 1 429.525 0.839 20 30 ICEDMO CC[N@H+]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)C2N=CC=CC2=O)C[C@@H]1C ZINC001547715520 1072334931 /nfs/dbraw/zinc/33/49/31/1072334931.db2.gz LACAMMXMAFLRKF-KUOYXJDGSA-N 1 1 442.524 0.286 20 30 ICEDMO CC[N@H+]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)C2N=CC=CC2=O)C[C@H]1C ZINC001547715521 1072335190 /nfs/dbraw/zinc/33/51/90/1072335190.db2.gz LACAMMXMAFLRKF-MMYRVIJDSA-N 1 1 442.524 0.286 20 30 ICEDMO CC[N@H+]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)C2N=CC=CC2=O)C[C@H]1C ZINC001547715522 1072335255 /nfs/dbraw/zinc/33/52/55/1072335255.db2.gz LACAMMXMAFLRKF-NYAYQYMKSA-N 1 1 442.524 0.286 20 30 ICEDMO CC[N@H+]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)C2N=CC=CC2=O)C[C@@H]1C ZINC001547715523 1072335127 /nfs/dbraw/zinc/33/51/27/1072335127.db2.gz LACAMMXMAFLRKF-TUPYQCFKSA-N 1 1 442.524 0.286 20 30 ICEDMO CC[NH+]1CCN(C[C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CC[C@@](F)(C#N)C2)CC1 ZINC001547730528 1072339465 /nfs/dbraw/zinc/33/94/65/1072339465.db2.gz NGHHLEFMTDVSEY-CSODHUTKSA-N 1 1 432.548 0.945 20 30 ICEDMO CC[NH+]1CCN(C[C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CC[C@](F)(C#N)C2)CC1 ZINC001547730533 1072340162 /nfs/dbraw/zinc/34/01/62/1072340162.db2.gz NGHHLEFMTDVSEY-FIKGOQFSSA-N 1 1 432.548 0.945 20 30 ICEDMO CC[NH+]1CCN(C[C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CC[C@](F)(C#N)C2)CC1 ZINC001547730536 1072340329 /nfs/dbraw/zinc/34/03/29/1072340329.db2.gz NGHHLEFMTDVSEY-FVJLSDCUSA-N 1 1 432.548 0.945 20 30 ICEDMO CC[NH+]1CCN(C[C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CC[C@@](F)(C#N)C2)CC1 ZINC001547730539 1072340195 /nfs/dbraw/zinc/34/01/95/1072340195.db2.gz NGHHLEFMTDVSEY-XGHQBKJUSA-N 1 1 432.548 0.945 20 30 ICEDMO CC[NH+]1CCN(CCCCn2c(-c3cnccn3)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001547731663 1072341072 /nfs/dbraw/zinc/34/10/72/1072341072.db2.gz UOGPMLAIYBDRIV-GOSISDBHSA-N 1 1 425.541 0.882 20 30 ICEDMO CC[NH+]1CCN(CCCCn2c(-c3cnccn3)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001547731664 1072341096 /nfs/dbraw/zinc/34/10/96/1072341096.db2.gz UOGPMLAIYBDRIV-SFHVURJKSA-N 1 1 425.541 0.882 20 30 ICEDMO CCO[C@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCC[NH+]2CCN(CC)CC2)CCOC1 ZINC001547919897 1072390749 /nfs/dbraw/zinc/39/07/49/1072390749.db2.gz RQQDFJMRXCIRSS-DENIHFKCSA-N 1 1 447.584 0.687 20 30 ICEDMO CCO[C@@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCC[NH+]2CCN(CC)CC2)CCOC1 ZINC001547919898 1072390717 /nfs/dbraw/zinc/39/07/17/1072390717.db2.gz RQQDFJMRXCIRSS-KNQAVFIVSA-N 1 1 447.584 0.687 20 30 ICEDMO CCO[C@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCC[NH+]2CCN(CC)CC2)CCOC1 ZINC001547919899 1072391164 /nfs/dbraw/zinc/39/11/64/1072391164.db2.gz RQQDFJMRXCIRSS-SIKLNZKXSA-N 1 1 447.584 0.687 20 30 ICEDMO 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C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC001595530274 1072393457 /nfs/dbraw/zinc/39/34/57/1072393457.db2.gz ZEKXYHUQEFDLLA-KRWDZBQOSA-N 1 1 426.525 0.586 20 30 ICEDMO C=CCNC(=O)Cn1c(C2CC2)nnc1N1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC001595536479 1072393611 /nfs/dbraw/zinc/39/36/11/1072393611.db2.gz BLFVBVQWXCKEAK-IBGZPJMESA-N 1 1 431.585 0.689 20 30 ICEDMO C=CCNC(=O)Cn1c(C2CC2)nnc1N1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC001595536480 1072393565 /nfs/dbraw/zinc/39/35/65/1072393565.db2.gz BLFVBVQWXCKEAK-LJQANCHMSA-N 1 1 431.585 0.689 20 30 ICEDMO C=CCNC(=O)Cn1c(C2CCC2)nnc1N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC001595536525 1072393681 /nfs/dbraw/zinc/39/36/81/1072393681.db2.gz CKISAQFZKVOYKF-UHFFFAOYSA-N 1 1 429.569 0.982 20 30 ICEDMO C=CCNC(=O)Cn1c(C2CCC2)nnc1N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC001595536525 1072393670 /nfs/dbraw/zinc/39/36/70/1072393670.db2.gz CKISAQFZKVOYKF-UHFFFAOYSA-N 1 1 429.569 0.982 20 30 ICEDMO 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CC(=O)N1CCN(CCn2c(C)nnc2N2CC[NH+](Cc3ccc(C#N)cc3)CC2)CC1 ZINC001596278926 1072471606 /nfs/dbraw/zinc/47/16/06/1072471606.db2.gz YQDACHFFACWPSJ-UHFFFAOYSA-N 1 1 436.564 0.945 20 30 ICEDMO CC(=O)N1CC[NH+](CCn2c(-c3ccc(C#N)cc3)nnc2N2CCNC(=O)CC2)CC1 ZINC001596282128 1072472301 /nfs/dbraw/zinc/47/23/01/1072472301.db2.gz CYVOXUFHDZEGKH-UHFFFAOYSA-N 1 1 436.520 0.307 20 30 ICEDMO CC(=O)N1CC[NH+](CCn2c(-c3cnn(C)c3)nnc2N2CCC(CC#N)CC2)CC1 ZINC001596282280 1072472316 /nfs/dbraw/zinc/47/23/16/1072472316.db2.gz IQYKHUKGUYUFEV-UHFFFAOYSA-N 1 1 425.541 0.973 20 30 ICEDMO CC(=O)N1CC[NH+](CCn2c(-c3ccc(C#N)cc3)nnc2N2CCN(C)C(=O)C2)CC1 ZINC001596282512 1072472284 /nfs/dbraw/zinc/47/22/84/1072472284.db2.gz NUOJWWGBHQFYHR-UHFFFAOYSA-N 1 1 436.520 0.259 20 30 ICEDMO C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)sc3c2)C1=O ZINC001596793604 1072522446 /nfs/dbraw/zinc/52/24/46/1072522446.db2.gz QKRVWOAGWWYARU-UHFFFAOYSA-N 1 1 442.501 0.963 20 30 ICEDMO C[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H](C)C#N)[N@@H+](C)C1CC1 ZINC001596831103 1072522931 /nfs/dbraw/zinc/52/29/31/1072522931.db2.gz IEMPLWFJQGQLDI-BFYDXBDKSA-N 1 1 439.586 0.690 20 30 ICEDMO C[C@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)[N@@H+](C)C1CC1 ZINC001596831104 1072523003 /nfs/dbraw/zinc/52/30/03/1072523003.db2.gz IEMPLWFJQGQLDI-HLLBOEOZSA-N 1 1 439.586 0.690 20 30 ICEDMO C[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H](C)C#N)[N@@H+](C)C1CC1 ZINC001596831105 1072523040 /nfs/dbraw/zinc/52/30/40/1072523040.db2.gz IEMPLWFJQGQLDI-INMHGKMJSA-N 1 1 439.586 0.690 20 30 ICEDMO C[C@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)[N@@H+](C)C1CC1 ZINC001596831106 1072523013 /nfs/dbraw/zinc/52/30/13/1072523013.db2.gz IEMPLWFJQGQLDI-VYDXJSESSA-N 1 1 439.586 0.690 20 30 ICEDMO CC(C)[C@H](Cn1c(CN2CCCC2=O)nnc1N1CCO[C@H](C#N)C1)[NH+]1CCOCC1 ZINC001598295166 1072618085 /nfs/dbraw/zinc/61/80/85/1072618085.db2.gz GGGGMRNMIHFEMY-MSOLQXFVSA-N 1 1 431.541 0.486 20 30 ICEDMO CC(C)[C@@H](Cn1c(CN2CCCC2=O)nnc1N1CCO[C@H](C#N)C1)[NH+]1CCOCC1 ZINC001598295167 1072618013 /nfs/dbraw/zinc/61/80/13/1072618013.db2.gz GGGGMRNMIHFEMY-QZTJIDSGSA-N 1 1 431.541 0.486 20 30 ICEDMO CC(C)[C@H](Cn1c(CN2CCCC2=O)nnc1N1CCO[C@@H](C#N)C1)[NH+]1CCOCC1 ZINC001598295169 1072617948 /nfs/dbraw/zinc/61/79/48/1072617948.db2.gz GGGGMRNMIHFEMY-ROUUACIJSA-N 1 1 431.541 0.486 20 30 ICEDMO CC(C)[C@@H](Cn1c(CN2CCCC2=O)nnc1N1CCO[C@@H](C#N)C1)[NH+]1CCOCC1 ZINC001598295171 1072618048 /nfs/dbraw/zinc/61/80/48/1072618048.db2.gz GGGGMRNMIHFEMY-ZWKOTPCHSA-N 1 1 431.541 0.486 20 30 ICEDMO C[NH+]1CCN(C(=O)CNC(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC001607897015 1072687966 /nfs/dbraw/zinc/68/79/66/1072687966.db2.gz NNRGMAJKJWLZIL-UHFFFAOYSA-N 1 1 435.550 0.176 20 30 ICEDMO CC(C)NC(=O)c1nnc(N2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1CC(=O)N(C)C ZINC001608583977 1072717121 /nfs/dbraw/zinc/71/71/21/1072717121.db2.gz CAUKKEOWTOOILS-UHFFFAOYSA-N 1 1 438.536 0.698 20 30 ICEDMO C=CCN1C(=O)C(=O)N(CC(=O)NCC2([N@@H+](C)Cc3ccccc3)CCOCC2)C1=O ZINC001611329694 1072770209 /nfs/dbraw/zinc/77/02/09/1072770209.db2.gz BBXSLBNLSJMOIA-UHFFFAOYSA-N 1 1 428.489 0.761 20 30 ICEDMO C[C@@H](Cn1c(-c2cccc(C#N)c2)nnc1N(C)CCNS(C)(=O)=O)[NH+]1CCOCC1 ZINC001611511985 1072781147 /nfs/dbraw/zinc/78/11/47/1072781147.db2.gz UDEQHRFUUBUNNN-INIZCTEOSA-N 1 1 447.565 0.523 20 30 ICEDMO C[C@H](Cn1c(-c2cccc(C#N)c2)nnc1N(C)CCNS(C)(=O)=O)[NH+]1CCOCC1 ZINC001611511986 1072781096 /nfs/dbraw/zinc/78/10/96/1072781096.db2.gz UDEQHRFUUBUNNN-MRXNPFEDSA-N 1 1 447.565 0.523 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1C[C@H]1CCC[N@H+]1CCCO ZINC001611677094 1072814521 /nfs/dbraw/zinc/81/45/21/1072814521.db2.gz IWWAMZQJYAXYNL-DOTOQJQBSA-N 1 1 439.586 0.475 20 30 ICEDMO C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1C[C@H]1CCC[N@H+]1CCCO ZINC001611677095 1072814404 /nfs/dbraw/zinc/81/44/04/1072814404.db2.gz IWWAMZQJYAXYNL-NVXWUHKLSA-N 1 1 439.586 0.475 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1C[C@@H]1CCC[N@H+]1CCCO ZINC001611677096 1072814315 /nfs/dbraw/zinc/81/43/15/1072814315.db2.gz IWWAMZQJYAXYNL-RDJZCZTQSA-N 1 1 439.586 0.475 20 30 ICEDMO C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1C[C@@H]1CCC[N@H+]1CCCO ZINC001611677097 1072814456 /nfs/dbraw/zinc/81/44/56/1072814456.db2.gz IWWAMZQJYAXYNL-WBVHZDCISA-N 1 1 439.586 0.475 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CC[N@H+]1CCOCC1(C)C ZINC001611686102 1072819219 /nfs/dbraw/zinc/81/92/19/1072819219.db2.gz AGFXCXLSIXTLSB-KBXCAEBGSA-N 1 1 443.549 0.441 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CC[N@@H+]1CCOCC1(C)C ZINC001611686102 1072819209 /nfs/dbraw/zinc/81/92/09/1072819209.db2.gz AGFXCXLSIXTLSB-KBXCAEBGSA-N 1 1 443.549 0.441 20 30 ICEDMO C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CC[N@H+]1CCOCC1(C)C ZINC001611686103 1072819526 /nfs/dbraw/zinc/81/95/26/1072819526.db2.gz AGFXCXLSIXTLSB-KDOFPFPSSA-N 1 1 443.549 0.441 20 30 ICEDMO C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CC[N@@H+]1CCOCC1(C)C ZINC001611686103 1072819519 /nfs/dbraw/zinc/81/95/19/1072819519.db2.gz AGFXCXLSIXTLSB-KDOFPFPSSA-N 1 1 443.549 0.441 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CC[N@H+]1CCOCC1(C)C ZINC001611686104 1072819442 /nfs/dbraw/zinc/81/94/42/1072819442.db2.gz AGFXCXLSIXTLSB-KSSFIOAISA-N 1 1 443.549 0.441 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CC[N@@H+]1CCOCC1(C)C ZINC001611686104 1072819431 /nfs/dbraw/zinc/81/94/31/1072819431.db2.gz AGFXCXLSIXTLSB-KSSFIOAISA-N 1 1 443.549 0.441 20 30 ICEDMO C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CC[N@H+]1CCOCC1(C)C ZINC001611686105 1072820067 /nfs/dbraw/zinc/82/00/67/1072820067.db2.gz AGFXCXLSIXTLSB-RDTXWAMCSA-N 1 1 443.549 0.441 20 30 ICEDMO C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CC[N@@H+]1CCOCC1(C)C ZINC001611686105 1072820062 /nfs/dbraw/zinc/82/00/62/1072820062.db2.gz AGFXCXLSIXTLSB-RDTXWAMCSA-N 1 1 443.549 0.441 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@H]1CCC[N@H+]1CCCO ZINC001611686316 1072820107 /nfs/dbraw/zinc/82/01/07/1072820107.db2.gz DPFSUCRPTNKFOB-DAYGRLMNSA-N 1 1 443.549 0.177 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@H]1CCC[N@H+]1CCCO ZINC001611686317 1072819996 /nfs/dbraw/zinc/81/99/96/1072819996.db2.gz DPFSUCRPTNKFOB-HDMKZQKVSA-N 1 1 443.549 0.177 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@@H]1CCC[N@H+]1CCCO ZINC001611686318 1072820047 /nfs/dbraw/zinc/82/00/47/1072820047.db2.gz DPFSUCRPTNKFOB-MPGHIAIKSA-N 1 1 443.549 0.177 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@@H]1CCC[N@H+]1CCCO ZINC001611686319 1072819978 /nfs/dbraw/zinc/81/99/78/1072819978.db2.gz DPFSUCRPTNKFOB-RLFYNMQTSA-N 1 1 443.549 0.177 20 30 ICEDMO C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CCC[NH+]1CCOCC1 ZINC001611686752 1072820483 /nfs/dbraw/zinc/82/04/83/1072820483.db2.gz LSRHFXJEHSFKBG-PBHICJAKSA-N 1 1 429.522 0.053 20 30 ICEDMO C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CCC[NH+]1CCOCC1 ZINC001611686753 1072820703 /nfs/dbraw/zinc/82/07/03/1072820703.db2.gz LSRHFXJEHSFKBG-RHSMWYFYSA-N 1 1 429.522 0.053 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CCC[NH+]1CCOCC1 ZINC001611686754 1072820676 /nfs/dbraw/zinc/82/06/76/1072820676.db2.gz LSRHFXJEHSFKBG-WMLDXEAASA-N 1 1 429.522 0.053 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CCC[NH+]1CCOCC1 ZINC001611686755 1072820519 /nfs/dbraw/zinc/82/05/19/1072820519.db2.gz LSRHFXJEHSFKBG-YOEHRIQHSA-N 1 1 429.522 0.053 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@H]1CC[N@H+](C2CC2)C1 ZINC001611686880 1072821101 /nfs/dbraw/zinc/82/11/01/1072821101.db2.gz NTGFIEWBRZKLFX-DEYYWGMASA-N 1 1 425.534 0.815 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@@H]1CC[N@H+](C2CC2)C1 ZINC001611686881 1072821273 /nfs/dbraw/zinc/82/12/73/1072821273.db2.gz NTGFIEWBRZKLFX-IYOUNJFTSA-N 1 1 425.534 0.815 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@@H]1CC[N@H+](C2CC2)C1 ZINC001611686882 1072821321 /nfs/dbraw/zinc/82/13/21/1072821321.db2.gz NTGFIEWBRZKLFX-PMUMKWKESA-N 1 1 425.534 0.815 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@H]1CC[N@H+](C2CC2)C1 ZINC001611686883 1072821146 /nfs/dbraw/zinc/82/11/46/1072821146.db2.gz NTGFIEWBRZKLFX-SUNYJGFJSA-N 1 1 425.534 0.815 20 30 ICEDMO CC(C)[N@H+]1CCC[C@@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C#N)C2)C1 ZINC001611711309 1072840067 /nfs/dbraw/zinc/84/00/67/1072840067.db2.gz MFZCOXBBZQMSRE-BBWFWOEESA-N 1 1 439.586 0.737 20 30 ICEDMO CC(C)[N@H+]1CCC[C@@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@H](C#N)C2)C1 ZINC001611711310 1072840107 /nfs/dbraw/zinc/84/01/07/1072840107.db2.gz MFZCOXBBZQMSRE-GVDBMIGSSA-N 1 1 439.586 0.737 20 30 ICEDMO CC(C)[N@H+]1CCC[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C#N)C2)C1 ZINC001611711311 1072840199 /nfs/dbraw/zinc/84/01/99/1072840199.db2.gz MFZCOXBBZQMSRE-ULQDDVLXSA-N 1 1 439.586 0.737 20 30 ICEDMO CC(C)[N@H+]1CCC[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@H](C#N)C2)C1 ZINC001611711312 1072840139 /nfs/dbraw/zinc/84/01/39/1072840139.db2.gz MFZCOXBBZQMSRE-YESZJQIVSA-N 1 1 439.586 0.737 20 30 ICEDMO C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CC[N@@H+](C)C1CCCC1 ZINC001611711321 1072840027 /nfs/dbraw/zinc/84/00/27/1072840027.db2.gz MLYQGLNXMBCFIR-GDBMZVCRSA-N 1 1 425.559 0.491 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CC[N@@H+](C)C1CCCC1 ZINC001611711322 1072840084 /nfs/dbraw/zinc/84/00/84/1072840084.db2.gz MLYQGLNXMBCFIR-GOEBONIOSA-N 1 1 425.559 0.491 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CC[N@@H+](C)C1CCCC1 ZINC001611711323 1072840179 /nfs/dbraw/zinc/84/01/79/1072840179.db2.gz MLYQGLNXMBCFIR-HOCLYGCPSA-N 1 1 425.559 0.491 20 30 ICEDMO C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CC[N@@H+](C)C1CCCC1 ZINC001611711324 1072840165 /nfs/dbraw/zinc/84/01/65/1072840165.db2.gz MLYQGLNXMBCFIR-ZBFHGGJFSA-N 1 1 425.559 0.491 20 30 ICEDMO C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CC[N@H+]1CCCC(C)(C)C1 ZINC001611711827 1072841168 /nfs/dbraw/zinc/84/11/68/1072841168.db2.gz UGZIOWMHMRZCKW-CVEARBPZSA-N 1 1 439.586 0.739 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CC[N@H+]1CCCC(C)(C)C1 ZINC001611711828 1072841199 /nfs/dbraw/zinc/84/11/99/1072841199.db2.gz UGZIOWMHMRZCKW-HOTGVXAUSA-N 1 1 439.586 0.739 20 30 ICEDMO C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CC[N@H+]1CCCC(C)(C)C1 ZINC001611711829 1072841084 /nfs/dbraw/zinc/84/10/84/1072841084.db2.gz UGZIOWMHMRZCKW-HZPDHXFCSA-N 1 1 439.586 0.739 20 30 ICEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CC[N@H+]1CCCC(C)(C)C1 ZINC001611711830 1072841123 /nfs/dbraw/zinc/84/11/23/1072841123.db2.gz UGZIOWMHMRZCKW-JKSUJKDBSA-N 1 1 439.586 0.739 20 30 ICEDMO C[C@@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCC[C@H]1C ZINC001612819451 1072924543 /nfs/dbraw/zinc/92/45/43/1072924543.db2.gz YEJXBSMSZSJDCG-BBWFWOEESA-N 1 1 439.586 0.834 20 30 ICEDMO 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C[C@@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2C[C@@]2(O)CC[N@@H+](C)C2)CC(=O)N1C ZINC001612977996 1072946028 /nfs/dbraw/zinc/94/60/28/1072946028.db2.gz KBNYCNOIPMYXRO-OPAMFIHVSA-N 1 1 439.520 0.462 20 30 ICEDMO C[C@@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2C[C@]2(O)CC[N@@H+](C)C2)CC(=O)N1C ZINC001612977997 1072945992 /nfs/dbraw/zinc/94/59/92/1072945992.db2.gz KBNYCNOIPMYXRO-ZHRRBRCNSA-N 1 1 439.520 0.462 20 30 ICEDMO C[C@@H]1C[N@@H+](CCCn2c(CN3CCCC3=O)nnc2N2CCO[C@@H](C#N)C2)CCCO1 ZINC001612996337 1072948049 /nfs/dbraw/zinc/94/80/49/1072948049.db2.gz ZOOIOHVCLATBMY-MSOLQXFVSA-N 1 1 431.541 0.630 20 30 ICEDMO C[C@@H]1C[N@@H+](CCCn2c(CN3CCCC3=O)nnc2N2CCO[C@H](C#N)C2)CCCO1 ZINC001612996345 1072948082 /nfs/dbraw/zinc/94/80/82/1072948082.db2.gz ZOOIOHVCLATBMY-QZTJIDSGSA-N 1 1 431.541 0.630 20 30 ICEDMO C[C@H]1C[N@@H+](CCCn2c(CN3CCCC3=O)nnc2N2CCO[C@@H](C#N)C2)CCCO1 ZINC001612996347 1072948078 /nfs/dbraw/zinc/94/80/78/1072948078.db2.gz ZOOIOHVCLATBMY-ROUUACIJSA-N 1 1 431.541 0.630 20 30 ICEDMO 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CCC(CC)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@H](C)C[NH+]1CCOCC1 ZINC001613594150 1072986612 /nfs/dbraw/zinc/98/66/12/1072986612.db2.gz CJKOSMUTJGELCU-AEFFLSMTSA-N 1 1 433.557 0.894 20 30 ICEDMO CCC(CC)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@@H](C)C[NH+]1CCOCC1 ZINC001613594151 1072986662 /nfs/dbraw/zinc/98/66/62/1072986662.db2.gz CJKOSMUTJGELCU-FUHWJXTLSA-N 1 1 433.557 0.894 20 30 ICEDMO CCC(CC)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@H](C)C[NH+]1CCOCC1 ZINC001613594152 1072986627 /nfs/dbraw/zinc/98/66/27/1072986627.db2.gz CJKOSMUTJGELCU-SJLPKXTDSA-N 1 1 433.557 0.894 20 30 ICEDMO CCC(CC)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@@H](C)C[NH+]1CCOCC1 ZINC001613594153 1072986553 /nfs/dbraw/zinc/98/65/53/1072986553.db2.gz CJKOSMUTJGELCU-WMZOPIPTSA-N 1 1 433.557 0.894 20 30 ICEDMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)Cn2cc(C#N)c(I)n2)C1 ZINC001614553265 1073047674 /nfs/dbraw/zinc/04/76/74/1073047674.db2.gz WYUSCFONCUDYDO-CYBMUJFWSA-N 1 1 431.278 0.832 20 30 ICEDMO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)Cn2cc(C#N)c(I)n2)C1 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