smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[N@@H+](C)CC(=O)NCC1CCN(CC#N)CC1 ZINC000096449634 349619090 /nfs/dbraw/zinc/61/90/90/349619090.db2.gz GCZZETHDAWLUGZ-UHFFFAOYSA-N 1 1 266.389 0.678 50 30 CCEAMO C=CCNC(=O)C[N@@H+]1C[C@H]2CCC[C@@]2(C(=O)OC)C1 ZINC000097082965 349626960 /nfs/dbraw/zinc/62/69/60/349626960.db2.gz WTMINQOMJNZECR-BXUZGUMPSA-N 1 1 266.341 0.564 50 30 CCEAMO COc1nccc(N2CC[N@H+](C)[C@H](CCO)C2)c1C#N ZINC000107006349 349735874 /nfs/dbraw/zinc/73/58/74/349735874.db2.gz HMPROCCPUIRYIS-LLVKDONJSA-N 1 1 276.340 0.465 50 30 CCEAMO COc1nccc(N2CC[N@@H+](C)[C@H](CCO)C2)c1C#N ZINC000107006349 349735878 /nfs/dbraw/zinc/73/58/78/349735878.db2.gz HMPROCCPUIRYIS-LLVKDONJSA-N 1 1 276.340 0.465 50 30 CCEAMO N#Cc1cc(F)ccc1CN1CC[NH+](CCO)CC1 ZINC000069745011 348859484 /nfs/dbraw/zinc/85/94/84/348859484.db2.gz PZMSJYQREQBDPF-UHFFFAOYSA-N 1 1 263.316 0.807 50 30 CCEAMO COCC(=O)NCC#CC[N@@H+](C)Cc1ccccc1 ZINC000075165115 349025459 /nfs/dbraw/zinc/02/54/59/349025459.db2.gz LZBYTJGWWCIVPR-UHFFFAOYSA-N 1 1 260.337 0.884 50 30 CCEAMO CN1C(=O)[C@H]2C[N@@H+](Cc3ccc(C#N)cc3)C[C@H]2C1=O ZINC000257180164 352549117 /nfs/dbraw/zinc/54/91/17/352549117.db2.gz KFJOGANUJYRJFA-BETUJISGSA-N 1 1 269.304 0.605 50 30 CCEAMO N#CCc1ccc(OC[C@H](O)C[N@H+]2CCC[C@H](O)C2)cc1 ZINC000044869304 388872022 /nfs/dbraw/zinc/87/20/22/388872022.db2.gz DBYSCSVITOBSML-LSDHHAIUSA-N 1 1 290.363 0.949 50 30 CCEAMO CN(CCC#N)C(=O)C[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000058229707 388935575 /nfs/dbraw/zinc/93/55/75/388935575.db2.gz ARMSCSGOAFWHBH-UHFFFAOYSA-N 1 1 275.356 0.961 50 30 CCEAMO C#CCN1CCCC[C@H]1C(=O)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000083812578 544489382 /nfs/dbraw/zinc/48/93/82/544489382.db2.gz RXEVELHFPIIOQA-HIFRSBDPSA-N 1 1 275.396 0.827 50 30 CCEAMO C[C@@H]1C[NH2+]CCN1S(=O)(=O)c1ccc(C#N)cc1F ZINC000237459751 278838186 /nfs/dbraw/zinc/83/81/86/278838186.db2.gz JBFANVJXDIWJGV-SECBINFHSA-N 1 1 283.328 0.680 50 30 CCEAMO C=C(Cl)C[N@H+]1CCC[C@@H](CS(N)(=O)=O)C1 ZINC000098016297 526885971 /nfs/dbraw/zinc/88/59/71/526885971.db2.gz RGJRSBLFIFWFPC-SECBINFHSA-N 1 1 252.767 0.739 50 30 CCEAMO C=C(Cl)C[N@@H+]1CCC[C@@H](CS(N)(=O)=O)C1 ZINC000098016297 526885976 /nfs/dbraw/zinc/88/59/76/526885976.db2.gz RGJRSBLFIFWFPC-SECBINFHSA-N 1 1 252.767 0.739 50 30 CCEAMO C[C@@H](CC(N)=O)[N@@H+](C)Cc1ccc(C#CCO)cc1 ZINC000952974672 649614242 /nfs/dbraw/zinc/61/42/42/649614242.db2.gz BXSDVOUMYQZQCI-LBPRGKRZSA-N 1 1 260.337 0.726 50 30 CCEAMO C[N@H+]1CCN(c2cccc(C#N)n2)C[C@@]12CCNC(=O)CC2 ZINC000107697692 349739938 /nfs/dbraw/zinc/73/99/38/349739938.db2.gz PKABMPQPMSNSTR-MRXNPFEDSA-N 1 1 299.378 0.744 50 30 CCEAMO N#Cc1ccc(C(=O)NC2CC[NH+](CC(N)=O)CC2)cc1 ZINC000014482472 348035672 /nfs/dbraw/zinc/03/56/72/348035672.db2.gz AFZVKMIKFUEXSD-UHFFFAOYSA-N 1 1 286.335 0.238 50 30 CCEAMO N/C(CC[NH+]1CCN(Cc2ccccc2)CC1)=N/O ZINC000019432456 348061875 /nfs/dbraw/zinc/06/18/75/348061875.db2.gz PQYIKYZLHCEQIS-UHFFFAOYSA-N 1 1 262.357 0.941 50 30 CCEAMO CC(C)[N@@H+](C)CCCNc1c(C#N)c(=O)n(C)c(=O)n1C ZINC000042104941 348266492 /nfs/dbraw/zinc/26/64/92/348266492.db2.gz DQMKFEGCKYRYDU-UHFFFAOYSA-N 1 1 293.371 0.098 50 30 CCEAMO COc1ccc(C=NOCC(=O)N2CC[NH+](C)CC2)cc1 ZINC000254924508 352539145 /nfs/dbraw/zinc/53/91/45/352539145.db2.gz MNXKKXTVWFEXTL-UHFFFAOYSA-N 1 1 291.351 0.820 50 30 CCEAMO C[C@@H](O)C[N@H+]1CCN(CC(=O)N(C)C(C)(C)C#N)C[C@H]1C ZINC000072279646 348919247 /nfs/dbraw/zinc/91/92/47/348919247.db2.gz JIYSKVZCFMEGKT-CHWSQXEVSA-N 1 1 296.415 0.134 50 30 CCEAMO C#CCC[NH+]1CCN(C(=O)Cc2cc(C)n[nH]2)CC1 ZINC000089599106 349396313 /nfs/dbraw/zinc/39/63/13/349396313.db2.gz RCEXWFMZYQGGKV-UHFFFAOYSA-N 1 1 260.341 0.428 50 30 CCEAMO C=CCNC(=O)[C@H](C)N1CC[N@H+](C[C@H](C)O)[C@H](C)C1 ZINC000106868078 186143836 /nfs/dbraw/zinc/14/38/36/186143836.db2.gz IUPBQWZCIKAKSG-AGIUHOORSA-N 1 1 269.389 0.064 50 30 CCEAMO C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](Cc2nccn2C)C1 ZINC000230192303 352106736 /nfs/dbraw/zinc/10/67/36/352106736.db2.gz SMSVIRGTQGPZKI-KGLIPLIRSA-N 1 1 288.395 0.813 50 30 CCEAMO CCOCC[N@@H+]1CCN(CC(=O)NCCC#N)C[C@H]1C ZINC000248318071 352435215 /nfs/dbraw/zinc/43/52/15/352435215.db2.gz NYXJLNHBGCRTAJ-CYBMUJFWSA-N 1 1 282.388 0.059 50 30 CCEAMO CCOCC[N@H+]1CCN(CC(=O)NCCC#N)C[C@H]1C ZINC000248318071 352435217 /nfs/dbraw/zinc/43/52/17/352435217.db2.gz NYXJLNHBGCRTAJ-CYBMUJFWSA-N 1 1 282.388 0.059 50 30 CCEAMO C[N@@H+]1CCN2CCN(C(=O)c3ccccc3C#N)C[C@H]2C1 ZINC000252522864 352519481 /nfs/dbraw/zinc/51/94/81/352519481.db2.gz BICPEVFAVRWPLF-CQSZACIVSA-N 1 1 284.363 0.630 50 30 CCEAMO C[N@H+]1CCN2CCN(C(=O)c3ccccc3C#N)C[C@H]2C1 ZINC000252522864 352519483 /nfs/dbraw/zinc/51/94/83/352519483.db2.gz BICPEVFAVRWPLF-CQSZACIVSA-N 1 1 284.363 0.630 50 30 CCEAMO N#Cc1ccccc1S(=O)(=O)N1CC[NH2+]CC1 ZINC000035974013 388837472 /nfs/dbraw/zinc/83/74/72/388837472.db2.gz GLLOIWSZCWBVFZ-UHFFFAOYSA-N 1 1 251.311 0.152 50 30 CCEAMO C=CCNC(=O)C[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(C)=O ZINC000069947764 388952261 /nfs/dbraw/zinc/95/22/61/388952261.db2.gz KGQDBZAWEKILFY-UONOGXRCSA-N 1 1 279.384 0.764 50 30 CCEAMO Cc1cc(NC[C@@H]2C[N@H+](C)CCO2)nc(C)c1C#N ZINC000396411742 389777214 /nfs/dbraw/zinc/77/72/14/389777214.db2.gz MKALQTGOSWDWGV-GFCCVEGCSA-N 1 1 260.341 0.735 50 30 CCEAMO Cc1cc(NC[C@@H]2C[N@@H+](C)CCO2)nc(C)c1C#N ZINC000396411742 389777215 /nfs/dbraw/zinc/77/72/15/389777215.db2.gz MKALQTGOSWDWGV-GFCCVEGCSA-N 1 1 260.341 0.735 50 30 CCEAMO Cc1cc(C)c(C#N)c(N2CCC3(CC2)[NH2+]CCNC3=O)n1 ZINC000067446562 280380315 /nfs/dbraw/zinc/38/03/15/280380315.db2.gz RQRMLJCPEUJPOV-UHFFFAOYSA-N 1 1 299.378 0.629 50 30 CCEAMO C[C@]1(N2CCOCC2)C[C@]2(O)/C(=N/O)CCCC2[N+]1=O ZINC000019325204 300821760 /nfs/dbraw/zinc/82/17/60/300821760.db2.gz VYCFGBOIQXZVRC-BEFZUUHMSA-N 1 1 283.328 0.135 50 30 CCEAMO C#CCC[NH+]1CCN([C@@H](C)C(=O)N(C)C(C)C)CC1 ZINC000095989347 185057623 /nfs/dbraw/zinc/05/76/23/185057623.db2.gz APCIUEMXSWGFSM-AWEZNQCLSA-N 1 1 265.401 0.883 50 30 CCEAMO C=CCOCCNC(=O)N1CC[C@H]2CC[N@H+](C)C[C@@H]21 ZINC000253424946 352534796 /nfs/dbraw/zinc/53/47/96/352534796.db2.gz YMPFVYQCQKDHDT-OLZOCXBDSA-N 1 1 267.373 0.925 50 30 CCEAMO N#C[C@@]1(N)C2CN3CC1(c1ccccc1)C[N@H+](C2)CC3 ZINC000085822021 179183855 /nfs/dbraw/zinc/18/38/55/179183855.db2.gz XGCSXDJSDGZSRY-UYSNPLJNSA-N 1 1 268.364 0.406 50 30 CCEAMO N#C[C@@]1(N)C2CN3CC1(c1ccccc1)C[N@@H+](C2)CC3 ZINC000085822021 179183856 /nfs/dbraw/zinc/18/38/56/179183856.db2.gz XGCSXDJSDGZSRY-UYSNPLJNSA-N 1 1 268.364 0.406 50 30 CCEAMO C[NH+]=C(NCCCOC)NC[C@@H](C)N(C)C1CC1 ZINC000078751951 349152520 /nfs/dbraw/zinc/15/25/20/349152520.db2.gz GSGMDBRPGDTKQT-LLVKDONJSA-N 1 1 256.394 0.671 50 30 CCEAMO Cc1ccc(C#N)cc1S(=O)(=O)N1CC[NH2+][C@H](C)C1 ZINC000088059506 349355403 /nfs/dbraw/zinc/35/54/03/349355403.db2.gz YQJGGCPRVZDGJB-LLVKDONJSA-N 1 1 279.365 0.849 50 30 CCEAMO C[C@@]1(N2CCOCC2)C[C@@]2(O)/C(=N/O)CCCC2[N+]1=O ZINC000019325213 388792064 /nfs/dbraw/zinc/79/20/64/388792064.db2.gz VYCFGBOIQXZVRC-NNQLKGDCSA-N 1 1 283.328 0.135 50 30 CCEAMO CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1C[C@H](C(N)=O)CC[C@H]1C ZINC000069842680 388951404 /nfs/dbraw/zinc/95/14/04/388951404.db2.gz ZMCRUJRLMOWOPU-JMSVASOKSA-N 1 1 294.399 0.627 50 30 CCEAMO COCC[N@H+]1CC[C@@H](CNC(=O)c2cc(C#N)c[nH]2)C1 ZINC000426436850 389667681 /nfs/dbraw/zinc/66/76/81/389667681.db2.gz ZHWMQGXTTIJTIN-NSHDSACASA-N 1 1 276.340 0.584 50 30 CCEAMO C=CCNC(=O)CC[NH+]1CCC(c2n[nH]c(C)n2)CC1 ZINC000244678651 131084648 /nfs/dbraw/zinc/08/46/48/131084648.db2.gz IHOKKHKFYALHFF-UHFFFAOYSA-N 1 1 277.372 0.985 50 30 CCEAMO C=CCNC(=O)CC[NH+]1CCC(c2nnc(C)[nH]2)CC1 ZINC000244678651 131084649 /nfs/dbraw/zinc/08/46/49/131084649.db2.gz IHOKKHKFYALHFF-UHFFFAOYSA-N 1 1 277.372 0.985 50 30 CCEAMO CCn1cc(C[N@H+]2CC[C@H](CO)[C@H](O)C2)cc1C#N ZINC000072172390 176333128 /nfs/dbraw/zinc/33/31/28/176333128.db2.gz HIYSECLPBMTSMM-TZMCWYRMSA-N 1 1 263.341 0.555 50 30 CCEAMO C=CC[N@@H+]1CCCN(C(=O)[C@H]2CCCN(C(C)=O)C2)CC1 ZINC000072252619 176350165 /nfs/dbraw/zinc/35/01/65/176350165.db2.gz ISVPLVVNLMUKOJ-HNNXBMFYSA-N 1 1 293.411 0.965 50 30 CCEAMO C[N@H+]1CCCC[C@H]1CC(=O)N1CCn2nc(C#N)cc2C1 ZINC000426555397 277045337 /nfs/dbraw/zinc/04/53/37/277045337.db2.gz FJAXWFXWNRLKPN-ZDUSSCGKSA-N 1 1 287.367 0.971 50 30 CCEAMO N#Cc1cnc(NCCC[N@H+]2CCC[C@H](O)C2)nc1N ZINC000826799206 821671287 /nfs/dbraw/zinc/67/12/87/821671287.db2.gz KVJOKLPMHSJYSW-NSHDSACASA-N 1 1 276.344 0.189 50 30 CCEAMO C=CCOCCNC(=O)N1CC[C@@H]2CC[N@H+](C)C[C@H]21 ZINC000253424947 352534462 /nfs/dbraw/zinc/53/44/62/352534462.db2.gz YMPFVYQCQKDHDT-QWHCGFSZSA-N 1 1 267.373 0.925 50 30 CCEAMO C[C@H](O)C[N@H+]1CCN(c2ccc(C#N)cn2)C[C@H]1C ZINC000106839984 349733804 /nfs/dbraw/zinc/73/38/04/349733804.db2.gz ZWXDZNVNCNWGOJ-NEPJUHHUSA-N 1 1 260.341 0.845 50 30 CCEAMO C=CCOCCNC(=O)N1CC[C@H]2CC[N@H+](C)C[C@H]21 ZINC000253424944 352534884 /nfs/dbraw/zinc/53/48/84/352534884.db2.gz YMPFVYQCQKDHDT-CHWSQXEVSA-N 1 1 267.373 0.925 50 30 CCEAMO CC[NH+]1CCN(C(=O)CNc2nccc(C)c2C#N)CC1 ZINC000253427337 352535753 /nfs/dbraw/zinc/53/57/53/352535753.db2.gz YLENGGOFCXURKZ-UHFFFAOYSA-N 1 1 287.367 0.838 50 30 CCEAMO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@@H](O)C1 ZINC000032668178 348137824 /nfs/dbraw/zinc/13/78/24/348137824.db2.gz YHGFGLCLNQIWMD-YPMHNXCESA-N 1 1 253.346 0.498 50 30 CCEAMO CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CCC[C@@H](O)C1 ZINC000032668178 348137827 /nfs/dbraw/zinc/13/78/27/348137827.db2.gz YHGFGLCLNQIWMD-YPMHNXCESA-N 1 1 253.346 0.498 50 30 CCEAMO C[C@H](O)C[NH+]1CCC(CN(C)CC(=O)NCCC#N)CC1 ZINC000078777035 349151885 /nfs/dbraw/zinc/15/18/85/349151885.db2.gz WOUDIBJLGOHABJ-ZDUSSCGKSA-N 1 1 296.415 0.041 50 30 CCEAMO CC[C@H](CO)[NH+]1CCN(c2nccnc2C#N)CC1 ZINC000078523574 349141811 /nfs/dbraw/zinc/14/18/11/349141811.db2.gz USBGQVFKWJWNLZ-LLVKDONJSA-N 1 1 261.329 0.241 50 30 CCEAMO CN(C)c1cc[nH+]c(NCCCc2[nH]nc(N)c2C#N)n1 ZINC000083855380 349311925 /nfs/dbraw/zinc/31/19/25/349311925.db2.gz XTLPKPQYRFGGAC-UHFFFAOYSA-N 1 1 286.343 0.764 50 30 CCEAMO C[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)C[C@H](C)[NH2+]1 ZINC000109067157 186242721 /nfs/dbraw/zinc/24/27/21/186242721.db2.gz PIPNIYXDGLSYLJ-QWRGUYRKSA-N 1 1 279.365 0.929 50 30 CCEAMO CC(C)(C)[N@H+]1CC[C@H](CNc2ncc(C#N)c(N)n2)C1 ZINC000584901562 359241714 /nfs/dbraw/zinc/24/17/14/359241714.db2.gz ABMYCBCNRHXCLE-SNVBAGLBSA-N 1 1 274.372 0.715 50 30 CCEAMO O=C(/C=N/O)NCCC[NH2+]CCCNCc1ccccc1 ZINC000002245651 388756653 /nfs/dbraw/zinc/75/66/53/388756653.db2.gz OMMLZVSYYXAVBT-CPNJWEJPSA-N 1 1 292.383 0.722 50 30 CCEAMO C[N@H+]1CC[C@H]2OCCN(c3ncccc3C#N)[C@@H]2C1 ZINC000284618081 388780548 /nfs/dbraw/zinc/78/05/48/388780548.db2.gz SOWXSKOZCHNQKZ-CHWSQXEVSA-N 1 1 258.325 0.863 50 30 CCEAMO C[N@H+]1CCN2CCN(Cc3ccc(C#CCO)cc3)C[C@@H]2C1 ZINC000065464818 388943231 /nfs/dbraw/zinc/94/32/31/388943231.db2.gz RITVIPKADGXOHY-SFHVURJKSA-N 1 1 299.418 0.462 50 30 CCEAMO CN1CC[N@@H+](C)C[C@H]1CNC(=O)C1(O)CCCC1 ZINC000329409534 389162855 /nfs/dbraw/zinc/16/28/55/389162855.db2.gz BFFPJATWYXGULP-LLVKDONJSA-N 1 1 255.362 0.494 50 30 CCEAMO Cc1cc(NC[C@H]2C[N@H+](C)CCO2)nc(C)c1C#N ZINC000396411749 389777221 /nfs/dbraw/zinc/77/72/21/389777221.db2.gz MKALQTGOSWDWGV-LBPRGKRZSA-N 1 1 260.341 0.735 50 30 CCEAMO Cc1cc(NC[C@H]2C[N@@H+](C)CCO2)nc(C)c1C#N ZINC000396411749 389777222 /nfs/dbraw/zinc/77/72/22/389777222.db2.gz MKALQTGOSWDWGV-LBPRGKRZSA-N 1 1 260.341 0.735 50 30 CCEAMO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@H](O)C1 ZINC000040161841 174196534 /nfs/dbraw/zinc/19/65/34/174196534.db2.gz YHGFGLCLNQIWMD-WCQYABFASA-N 1 1 253.346 0.498 50 30 CCEAMO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CCC[C@H](O)C1 ZINC000040161841 174196536 /nfs/dbraw/zinc/19/65/36/174196536.db2.gz YHGFGLCLNQIWMD-WCQYABFASA-N 1 1 253.346 0.498 50 30 CCEAMO C=CC[N@@H+]1CCCN(C(=O)[C@@H]2CCCN(C(C)=O)C2)CC1 ZINC000072252620 176350239 /nfs/dbraw/zinc/35/02/39/176350239.db2.gz ISVPLVVNLMUKOJ-OAHLLOKOSA-N 1 1 293.411 0.965 50 30 CCEAMO CC(C)(C#N)CCC[N@H+]1CCCN(S(N)(=O)=O)CC1 ZINC000096445721 277120510 /nfs/dbraw/zinc/12/05/10/277120510.db2.gz 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C[C@@H]1C[N@H+](C2CC2)C[C@H]1NS(=O)(=O)N(C)CCC#N ZINC000252675953 352523162 /nfs/dbraw/zinc/52/31/62/352523162.db2.gz VOIVFIQIEWZCCW-ZYHUDNBSSA-N 1 1 286.401 0.149 50 30 CCEAMO Cn1cc(C[N@@H+]2CC[C@H]3[C@H](C2)OCc2cnnn23)cc1C#N ZINC000299797695 354054782 /nfs/dbraw/zinc/05/47/82/354054782.db2.gz NXNVJLDXGAUINI-GJZGRUSLSA-N 1 1 298.350 0.834 50 30 CCEAMO Cn1cc(C[N@H+]2CC[C@H]3[C@H](C2)OCc2cnnn23)cc1C#N ZINC000299797695 354054784 /nfs/dbraw/zinc/05/47/84/354054784.db2.gz NXNVJLDXGAUINI-GJZGRUSLSA-N 1 1 298.350 0.834 50 30 CCEAMO N#Cc1cnc(NC[C@@H]2CC[N@H+](C3CCCC3)C2)nc1N ZINC000584884246 359222600 /nfs/dbraw/zinc/22/26/00/359222600.db2.gz PJYYZROVTYYLNW-NSHDSACASA-N 1 1 286.383 0.859 50 30 CCEAMO c1ccc(C23CN4CC(C[N@H+](C2)CC4)[C@]32CO2)cc1 ZINC000022938939 388798938 /nfs/dbraw/zinc/79/89/38/388798938.db2.gz ULGUVIDWOCPAGC-UYSNPLJNSA-N 1 1 256.349 0.954 50 30 biogenic CCEAMO CNC(=O)NC(=O)[C@@H](C)[N@H+](C)Cc1cccc(C#N)c1 ZINC000026324555 388821178 /nfs/dbraw/zinc/82/11/78/388821178.db2.gz 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288070328 /nfs/dbraw/zinc/07/03/28/288070328.db2.gz DYCUCERNEGEVKP-GFCCVEGCSA-N 1 1 264.373 0.575 50 30 CCEAMO C[N@H+]1CC[C@H]2CC[C@@H](C1)N2c1ncc(C#N)c(N)n1 ZINC000670452821 545236175 /nfs/dbraw/zinc/23/61/75/545236175.db2.gz ANNMVVDEBVCWRC-MNOVXSKESA-N 1 1 258.329 0.434 50 30 CCEAMO C[C@](C#N)(NC(=O)C[NH+]1CCC2(CC1)OCCO2)C1CC1 ZINC000026934217 348095848 /nfs/dbraw/zinc/09/58/48/348095848.db2.gz ADCDZWIXEZISLN-CQSZACIVSA-N 1 1 293.367 0.634 50 30 CCEAMO C[C@H]1C[NH2+]CCN1S(=O)(=O)Cc1cccc(C#N)c1 ZINC000054371582 348554279 /nfs/dbraw/zinc/55/42/79/348554279.db2.gz LSQMWYDQUSRGPB-NSHDSACASA-N 1 1 279.365 0.682 50 30 CCEAMO N#Cc1ccc(OC[C@@H](O)C[N@H+]2CCC[C@@H](O)C2)cc1 ZINC000217578452 351949212 /nfs/dbraw/zinc/94/92/12/351949212.db2.gz MJTAYOHHSGPBHU-KGLIPLIRSA-N 1 1 276.336 0.755 50 30 CCEAMO c1ccc(C23CN4CC(C[N@H+](C2)CC4)[C@@]32CO2)cc1 ZINC000022457812 388797063 /nfs/dbraw/zinc/79/70/63/388797063.db2.gz ULGUVIDWOCPAGC-GPANFISMSA-N 1 1 256.349 0.954 50 30 biogenic CCEAMO 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0.669 50 30 CCEAMO C=C(C)C[N@H+](CC)CC(=O)N[C@@H]1CCCCNC1=O ZINC000046055684 411640140 /nfs/dbraw/zinc/64/01/40/411640140.db2.gz VHORYJUDWJVUOW-GFCCVEGCSA-N 1 1 267.373 0.669 50 30 CCEAMO C=CCNc1nc(N)c([N+](=O)[O-])c(N2CC[NH+](C)CC2)n1 ZINC000005216088 273486411 /nfs/dbraw/zinc/48/64/11/273486411.db2.gz PLQOTSADWFSWGI-UHFFFAOYSA-N 1 1 293.331 0.317 50 30 CCEAMO CNC(=O)NC(=O)[C@H](C)[N@H+](C)Cc1cccc(C#N)c1 ZINC000026324559 277236708 /nfs/dbraw/zinc/23/67/08/277236708.db2.gz OGYREGKISUWESN-JTQLQIEISA-N 1 1 274.324 0.834 50 30 CCEAMO CNC(=O)NC(=O)[C@H](C)[N@@H+](C)Cc1cccc(C#N)c1 ZINC000026324559 277236709 /nfs/dbraw/zinc/23/67/09/277236709.db2.gz OGYREGKISUWESN-JTQLQIEISA-N 1 1 274.324 0.834 50 30 CCEAMO C=C(Cl)C[N@H+]1CCC[C@H](CS(N)(=O)=O)C1 ZINC000098016296 526885881 /nfs/dbraw/zinc/88/58/81/526885881.db2.gz RGJRSBLFIFWFPC-VIFPVBQESA-N 1 1 252.767 0.739 50 30 CCEAMO C=C(Cl)C[N@@H+]1CCC[C@H](CS(N)(=O)=O)C1 ZINC000098016296 526885887 /nfs/dbraw/zinc/88/58/87/526885887.db2.gz RGJRSBLFIFWFPC-VIFPVBQESA-N 1 1 252.767 0.739 50 30 CCEAMO Cn1cc(C[N@H+](C)CC(N)=O)c(-c2ccc(C#N)cc2)n1 ZINC000097048625 349624976 /nfs/dbraw/zinc/62/49/76/349624976.db2.gz AQHNMTHFQUEOIM-UHFFFAOYSA-N 1 1 283.335 0.876 50 30 CCEAMO Cn1cc(C[N@@H+](C)CC(N)=O)c(-c2ccc(C#N)cc2)n1 ZINC000097048625 349624981 /nfs/dbraw/zinc/62/49/81/349624981.db2.gz AQHNMTHFQUEOIM-UHFFFAOYSA-N 1 1 283.335 0.876 50 30 CCEAMO C=CC[N@H+](CC(=O)NC(N)=O)Cc1ccc(OC)cc1 ZINC000054271941 348548022 /nfs/dbraw/zinc/54/80/22/348548022.db2.gz PGGQYBUQUUWFMX-UHFFFAOYSA-N 1 1 277.324 0.878 50 30 CCEAMO C=CC[N@@H+](CC(=O)NC(N)=O)Cc1ccc(OC)cc1 ZINC000054271941 348548024 /nfs/dbraw/zinc/54/80/24/348548024.db2.gz PGGQYBUQUUWFMX-UHFFFAOYSA-N 1 1 277.324 0.878 50 30 CCEAMO CCO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)c1ccc(C#N)nc1 ZINC000244673570 352311108 /nfs/dbraw/zinc/31/11/08/352311108.db2.gz HRVOKVZJPYKKRN-STQMWFEESA-N 1 1 274.324 0.402 50 30 CCEAMO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@@H+](CC#CCO)C1 ZINC000061992813 388938237 /nfs/dbraw/zinc/93/82/37/388938237.db2.gz YMPARQHFOKPMLE-OLZOCXBDSA-N 1 1 258.321 0.263 50 30 biogenic CCEAMO C=CCOC[C@H](O)C[NH+]1CCN(C(=O)OCC)CC1 ZINC000020725844 171271002 /nfs/dbraw/zinc/27/10/02/171271002.db2.gz DJJFYZYMFJILBT-GFCCVEGCSA-N 1 1 272.345 0.324 50 30 CCEAMO C[NH+]1CCN(C(=O)[C@@H]2CCCN2c2ncccc2C#N)CC1 ZINC000071904116 176295184 /nfs/dbraw/zinc/29/51/84/176295184.db2.gz IROZOVGTGHFVSE-AWEZNQCLSA-N 1 1 299.378 0.696 50 30 CCEAMO C=C(C)C[NH+]1CCN(Cc2oc(CO)cc(=O)c2O)CC1 ZINC000062001669 518605158 /nfs/dbraw/zinc/60/51/58/518605158.db2.gz QCZJFBKRWXJZRZ-UHFFFAOYSA-N 1 1 294.351 0.531 50 30 biogenic CCEAMO C=C(C)C[NH+]1CCN(C(=O)CCCn2cncn2)CC1 ZINC000952967651 613315983 /nfs/dbraw/zinc/31/59/83/613315983.db2.gz MXCLYPWRCCHSFJ-UHFFFAOYSA-N 1 1 277.372 0.779 50 30 CCEAMO CC(=O)NCc1ccc(-c2csc(NC(N)=[NH2+])n2)o1 ZINC000013605961 348028352 /nfs/dbraw/zinc/02/83/52/348028352.db2.gz UGINCONQULSMSB-UHFFFAOYSA-N 1 1 279.325 0.944 50 30 CCEAMO COC(=O)c1cc(C#N)c(N2CC[NH+](C)CC2)nc1C ZINC000003104558 347978202 /nfs/dbraw/zinc/97/82/02/347978202.db2.gz JTOVNYSEYGCFRK-UHFFFAOYSA-N 1 1 274.324 0.800 50 30 CCEAMO C[C@H](O)C[NH+]1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000070016005 348870050 /nfs/dbraw/zinc/87/00/50/348870050.db2.gz ZENWCLIDLWKFMV-LBPRGKRZSA-N 1 1 273.336 0.697 50 30 CCEAMO C=CC[C@]1(CO)CCC[N@@H+](CCS(C)(=O)=O)C1 ZINC000091738115 180244482 /nfs/dbraw/zinc/24/44/82/180244482.db2.gz HCXXEOWAVMPVDN-LBPRGKRZSA-N 1 1 261.387 0.682 50 30 CCEAMO C=CC[C@]1(CO)CCC[N@H+](CCS(C)(=O)=O)C1 ZINC000091738115 180244483 /nfs/dbraw/zinc/24/44/83/180244483.db2.gz HCXXEOWAVMPVDN-LBPRGKRZSA-N 1 1 261.387 0.682 50 30 CCEAMO Cc1cc(C#N)ccc1S(=O)(=O)N1CC[NH2+]C[C@@H]1C ZINC000116153120 280316883 /nfs/dbraw/zinc/31/68/83/280316883.db2.gz CVUPGXSCRKXSSQ-NSHDSACASA-N 1 1 279.365 0.849 50 30 CCEAMO CN(C)CCC[NH2+]CCCCCCNC(=O)/C=N/O ZINC000095115842 349591410 /nfs/dbraw/zinc/59/14/10/349591410.db2.gz DZUXHMJIANVMMG-FOWTUZBSSA-N 1 1 272.393 0.664 50 30 CCEAMO C=C(C)CN(CC)C(=O)[C@H](C)N1CC[NH+](C[C@H](C)O)CC1 ZINC000069655542 260282903 /nfs/dbraw/zinc/28/29/03/260282903.db2.gz BEGQNLBLPJOGSE-GJZGRUSLSA-N 1 1 297.443 0.798 50 30 CCEAMO CN/[NH+]=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004180735 347990126 /nfs/dbraw/zinc/99/01/26/347990126.db2.gz VLVSFYXRFDSMCW-NTEUORMPSA-N 1 1 264.285 0.985 50 30 CCEAMO N#Cc1cccnc1NC1CC[NH+](CC(N)=O)CC1 ZINC000037980073 348220516 /nfs/dbraw/zinc/22/05/16/348220516.db2.gz QYYHDPYFLMLNIR-UHFFFAOYSA-N 1 1 259.313 0.315 50 30 CCEAMO CCC#CC[N@@H+]1CC=C(CNC(=O)COC)CC1 ZINC000065452906 348717220 /nfs/dbraw/zinc/71/72/20/348717220.db2.gz GQYFFQQDKQITFQ-UHFFFAOYSA-N 1 1 250.342 0.795 50 30 CCEAMO C#CCC[N@H+](C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000170593931 350846829 /nfs/dbraw/zinc/84/68/29/350846829.db2.gz KGIZAZSVASWKTL-OLZOCXBDSA-N 1 1 271.382 0.678 50 30 CCEAMO C#CCC[N@@H+](C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000170593931 350846833 /nfs/dbraw/zinc/84/68/33/350846833.db2.gz KGIZAZSVASWKTL-OLZOCXBDSA-N 1 1 271.382 0.678 50 30 CCEAMO C[N@@H+]1CCNC(=O)C12CCN(c1cccc(C#N)n1)CC2 ZINC000067846979 388947740 /nfs/dbraw/zinc/94/77/40/388947740.db2.gz CMBULISYJKDSQT-UHFFFAOYSA-N 1 1 285.351 0.354 50 30 CCEAMO C[N@H+]1CCNC(=O)C12CCN(c1cccc(C#N)n1)CC2 ZINC000067846979 388947742 /nfs/dbraw/zinc/94/77/42/388947742.db2.gz CMBULISYJKDSQT-UHFFFAOYSA-N 1 1 285.351 0.354 50 30 CCEAMO C[C@H]1C[NH2+]CCN1S(=O)(=O)c1ccc(C#N)cc1F ZINC000237632957 389192838 /nfs/dbraw/zinc/19/28/38/389192838.db2.gz JBFANVJXDIWJGV-VIFPVBQESA-N 1 1 283.328 0.680 50 30 CCEAMO CN(C)N=C(N)c1ccc(-c2cn(C)c[n+]2C)cc1 ZINC000239563074 389201546 /nfs/dbraw/zinc/20/15/46/389201546.db2.gz STWBDBKETWHRHR-UHFFFAOYSA-N 1 1 258.349 0.699 50 30 CCEAMO COc1ncc(-c2c(C#N)c(N)nc3c2C[N@@H+](C)CC3)cn1 ZINC000072140347 278087103 /nfs/dbraw/zinc/08/71/03/278087103.db2.gz NCSLTFRYYJRQBT-UHFFFAOYSA-N 1 1 296.334 0.989 50 30 CCEAMO CC(C)(C#N)CCC[NH+]1CCN(S(N)(=O)=O)CC1 ZINC000096445668 527464193 /nfs/dbraw/zinc/46/41/93/527464193.db2.gz RFEBHEAFRAPMNQ-UHFFFAOYSA-N 1 1 274.390 0.137 50 30 CCEAMO COCC[N@H+]1CC[C@@H](CN(C)c2ncc(C#N)c(N)n2)C1 ZINC000670464153 545236975 /nfs/dbraw/zinc/23/69/75/545236975.db2.gz MNEXTMRNYBXNNO-NSHDSACASA-N 1 1 290.371 0.165 50 30 CCEAMO C#CC[N@H+]1CCCN(C(=O)[C@@H]2CCc3cncn3C2)CC1 ZINC000585117866 839608844 /nfs/dbraw/zinc/60/88/44/839608844.db2.gz BJRRHAQIPPEVGO-CQSZACIVSA-N 1 1 286.379 0.613 50 30 CCEAMO C#CC[N@@H+]1CCCN(C(=O)[C@@H]2CCc3cncn3C2)CC1 ZINC000585117866 839608854 /nfs/dbraw/zinc/60/88/54/839608854.db2.gz BJRRHAQIPPEVGO-CQSZACIVSA-N 1 1 286.379 0.613 50 30 CCEAMO C[C@@H](O)C[N@H+]1CCN(CC(=O)N(C)C(C)(C)C#N)C[C@@H]1C ZINC000072279647 348918884 /nfs/dbraw/zinc/91/88/84/348918884.db2.gz JIYSKVZCFMEGKT-QWHCGFSZSA-N 1 1 296.415 0.134 50 30 CCEAMO COc1nccc(N2CC[N@H+](C)[C@@H](CCO)C2)c1C#N ZINC000072477987 348922676 /nfs/dbraw/zinc/92/26/76/348922676.db2.gz HMPROCCPUIRYIS-NSHDSACASA-N 1 1 276.340 0.465 50 30 CCEAMO COc1nccc(N2CC[N@@H+](C)[C@@H](CCO)C2)c1C#N ZINC000072477987 348922679 /nfs/dbraw/zinc/92/26/79/348922679.db2.gz HMPROCCPUIRYIS-NSHDSACASA-N 1 1 276.340 0.465 50 30 CCEAMO C=CCNC(=O)CN1CC[N@@H+](CCOC)[C@H](CC)C1 ZINC000069817682 388951807 /nfs/dbraw/zinc/95/18/07/388951807.db2.gz VTKKRDYLRKJBEC-CYBMUJFWSA-N 1 1 269.389 0.331 50 30 CCEAMO C=CCNC(=O)[C@H](C)[N@@H+](C)CCCn1cccn1 ZINC000244773968 131084348 /nfs/dbraw/zinc/08/43/48/131084348.db2.gz PJMWDYDNIGNYPE-LBPRGKRZSA-N 1 1 250.346 0.896 50 30 CCEAMO O=C(NCCC[NH+]1CCOCC1)c1ccc(/C=N/O)nc1 ZINC000019720116 260114577 /nfs/dbraw/zinc/11/45/77/260114577.db2.gz XMUMECUSHCYLKI-GZTJUZNOSA-N 1 1 292.339 0.342 50 30 CCEAMO C#CC[N@@H+](C)CCCNC(=O)[C@H]1CCCCC(=O)N1 ZINC000293933915 275380227 /nfs/dbraw/zinc/38/02/27/275380227.db2.gz IDWOPUUQEYYOBI-GFCCVEGCSA-N 1 1 265.357 0.117 50 30 CCEAMO C#CC[N@@H+](C)CCCNC(=O)[C@@H]1CCCCC(=O)N1 ZINC000293933919 275380410 /nfs/dbraw/zinc/38/04/10/275380410.db2.gz IDWOPUUQEYYOBI-LBPRGKRZSA-N 1 1 265.357 0.117 50 30 CCEAMO C#CCN1CCCC[C@H]1C(=O)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000230080452 275382495 /nfs/dbraw/zinc/38/24/95/275382495.db2.gz RXEVELHFPIIOQA-ZFWWWQNUSA-N 1 1 275.396 0.827 50 30 CCEAMO C#CC[NH+]1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1 ZINC000071903176 277688029 /nfs/dbraw/zinc/68/80/29/277688029.db2.gz SWSYADFOQCAFGD-UHFFFAOYSA-N 1 1 298.330 0.908 50 30 CCEAMO CC[N@H+]1C[C@H](NC(=O)c2cc(C#N)c[nH]2)[C@@H](OC)C1 ZINC000534589544 328317553 /nfs/dbraw/zinc/31/75/53/328317553.db2.gz FWOLWZDLYFLKQS-RYUDHWBXSA-N 1 1 262.313 0.335 50 30 CCEAMO Cc1[nH+]ccn1CC(=O)N1CCN([C@H](C#N)C(C)C)CC1 ZINC000097046047 349624337 /nfs/dbraw/zinc/62/43/37/349624337.db2.gz TXVCMALJJIHLGR-CQSZACIVSA-N 1 1 289.383 0.884 50 30 CCEAMO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@H]1CO ZINC000065723549 348725599 /nfs/dbraw/zinc/72/55/99/348725599.db2.gz FNLRWARIGHQSEO-WCQYABFASA-N 1 1 253.346 0.498 50 30 CCEAMO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CCC[C@H]1CO ZINC000065723549 348725604 /nfs/dbraw/zinc/72/56/04/348725604.db2.gz FNLRWARIGHQSEO-WCQYABFASA-N 1 1 253.346 0.498 50 30 CCEAMO C#CC[N@@H+]1CCC[C@@H]1COC(=O)c1cnn(C)c1C ZINC000089544651 349392481 /nfs/dbraw/zinc/39/24/81/349392481.db2.gz YBLIPSARDPFTQJ-GFCCVEGCSA-N 1 1 261.325 0.983 50 30 CCEAMO N#Cc1ccc(OC[C@H](O)C[N@H+]2CCC[C@@H](O)C2)cc1 ZINC000217578539 351949082 /nfs/dbraw/zinc/94/90/82/351949082.db2.gz MJTAYOHHSGPBHU-ZIAGYGMSSA-N 1 1 276.336 0.755 50 30 CCEAMO N#Cc1cccc(C[N@H+]2CCOCCNC(=O)CC2)c1 ZINC000257195747 352551346 /nfs/dbraw/zinc/55/13/46/352551346.db2.gz WVAPPZDBRBCPFT-UHFFFAOYSA-N 1 1 273.336 0.897 50 30 CCEAMO C[N@H+]1CCCN(CC(=O)N2CCC[C@@](C)(C#N)C2)CC1 ZINC000584904045 359244568 /nfs/dbraw/zinc/24/45/68/359244568.db2.gz YKKYVODBLQQLRC-HNNXBMFYSA-N 1 1 278.400 0.776 50 30 CCEAMO C#C[C@@](C)(CC)OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000022918167 388798665 /nfs/dbraw/zinc/79/86/65/388798665.db2.gz IGHLIKCXKCHAPL-KGLIPLIRSA-N 1 1 254.374 0.413 50 30 CCEAMO C[N@H+]1CC[C@@H]2OCCN(c3ncccc3C#N)[C@@H]2C1 ZINC000284618085 388780006 /nfs/dbraw/zinc/78/00/06/388780006.db2.gz SOWXSKOZCHNQKZ-OLZOCXBDSA-N 1 1 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