smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1coc(CCNC(=[NH+]C2CC2)N2CC[C@@H]([NH+]3CCOCC3)C2)c1 ZINC000262658394 249321704 /nfs/dbraw/zinc/32/17/04/249321704.db2.gz KYZFBVNMIIFWLW-MRXNPFEDSA-N 2 2 332.448 1.337 10 30 EDEELP C[NH+]=C(NCc1ccc(Cl)s1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000175520668 526382899 /nfs/dbraw/zinc/38/28/99/526382899.db2.gz OKQPTZCOZMHITF-GFCCVEGCSA-N 2 2 342.896 1.883 10 30 EDEELP CC[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)N1CCS[C@H](C(C)C)C1 ZINC000153755643 696047878 /nfs/dbraw/zinc/04/78/78/696047878.db2.gz VFETYIMPCXTYCM-CABCVRRESA-N 2 2 328.526 1.356 10 30 EDEELP CC[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)N1CCS[C@H](C(C)C)C1 ZINC000153755643 696047881 /nfs/dbraw/zinc/04/78/81/696047881.db2.gz VFETYIMPCXTYCM-CABCVRRESA-N 2 2 328.526 1.356 10 30 EDEELP C=CCC[C@H](C[NH+](C)C)Oc1cncc(C(=O)N2CC[NH+](C)CC2)n1 ZINC000072478139 441232476 /nfs/dbraw/zinc/23/24/76/441232476.db2.gz GTSWKVBQXOTUEE-OAHLLOKOSA-N 2 2 347.463 1.139 10 30 EDEELP C=CCNC(=O)NC(=O)C[NH2+][C@@H](C)c1cccc(-n2cc[nH+]c2)c1 ZINC000189908020 443026894 /nfs/dbraw/zinc/02/68/94/443026894.db2.gz UWCLUGTWLHHNTM-ZDUSSCGKSA-N 2 2 327.388 1.535 10 30 EDEELP C=CCNC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)c1cccc(-n2cc[nH+]c2)c1 ZINC000189888740 526610145 /nfs/dbraw/zinc/61/01/45/526610145.db2.gz SJGVDRKYKFIWOG-KBPBESRZSA-N 2 2 341.415 1.923 10 30 EDEELP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](Cc3cc(C#N)cs3)CC2)C1 ZINC000121067620 442172972 /nfs/dbraw/zinc/17/29/72/442172972.db2.gz CFLYOQYBVCMLII-KRWDZBQOSA-N 2 2 348.516 1.847 10 30 EDEELP CC(C)[N@H+]1CCO[C@@H](CN2CC[NH+](Cc3cc(C#N)cs3)CC2)C1 ZINC000121067620 442172977 /nfs/dbraw/zinc/17/29/77/442172977.db2.gz CFLYOQYBVCMLII-KRWDZBQOSA-N 2 2 348.516 1.847 10 30 EDEELP C#CC[NH+]1CCC(C(=O)N2CCc3c([nH+]c(C(C)C)n3C)C2)CC1 ZINC000112663745 220368348 /nfs/dbraw/zinc/36/83/48/220368348.db2.gz WZIALPKHMQWOPB-UHFFFAOYSA-N 2 2 328.460 1.773 10 30 EDEELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1C[C@H](O)COc1ccc(C#N)cc1 ZINC000178332247 442424857 /nfs/dbraw/zinc/42/48/57/442424857.db2.gz YMNJTZFUMQYELB-MSOLQXFVSA-N 2 2 340.427 1.968 10 30 EDEELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1C[C@H](O)COc1ccc(C#N)cc1 ZINC000178332247 442424859 /nfs/dbraw/zinc/42/48/59/442424859.db2.gz YMNJTZFUMQYELB-MSOLQXFVSA-N 2 2 340.427 1.968 10 30 EDEELP CC[NH+]=C(NCc1c(C)noc1C)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000175524154 528817658 /nfs/dbraw/zinc/81/76/58/528817658.db2.gz KOVAQTQWOPNCJO-OAHLLOKOSA-N 2 2 335.452 1.163 10 30 EDEELP CCc1ccc(CNC(=[NH+]C)N2CC[C@@H]([NH+]3CCOCC3)C2)s1 ZINC000262454160 249320936 /nfs/dbraw/zinc/32/09/36/249320936.db2.gz KOUWTRJYUJZXFU-CQSZACIVSA-N 2 2 336.505 1.792 10 30 EDEELP C[NH+]=C(NCc1cn2c([nH+]1)CCCC2)NCc1nnc2ccccn21 ZINC000263235921 249328514 /nfs/dbraw/zinc/32/85/14/249328514.db2.gz JLYWYPUNHZBGMR-UHFFFAOYSA-N 2 2 338.419 1.127 10 30 EDEELP CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000249860455 443006653 /nfs/dbraw/zinc/00/66/53/443006653.db2.gz FSBYQEMWHDJPRO-HOTGVXAUSA-N 2 2 329.448 1.824 10 30 EDEELP CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000249860455 443006659 /nfs/dbraw/zinc/00/66/59/443006659.db2.gz FSBYQEMWHDJPRO-HOTGVXAUSA-N 2 2 329.448 1.824 10 30 EDEELP CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000195515997 443027116 /nfs/dbraw/zinc/02/71/16/443027116.db2.gz FSBYQEMWHDJPRO-JKSUJKDBSA-N 2 2 329.448 1.824 10 30 EDEELP CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000195515997 443027119 /nfs/dbraw/zinc/02/71/19/443027119.db2.gz FSBYQEMWHDJPRO-JKSUJKDBSA-N 2 2 329.448 1.824 10 30 EDEELP CCc1[nH+]ccn1[C@@H]1CCC[N@H+](CC(=O)N(CCC#N)CCC#N)C1 ZINC000105897779 529760677 /nfs/dbraw/zinc/76/06/77/529760677.db2.gz HBZJMYMLISZWFE-MRXNPFEDSA-N 2 2 342.447 1.738 10 30 EDEELP CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](CC(=O)N(CCC#N)CCC#N)C1 ZINC000105897779 529760678 /nfs/dbraw/zinc/76/06/78/529760678.db2.gz HBZJMYMLISZWFE-MRXNPFEDSA-N 2 2 342.447 1.738 10 30 EDEELP C=C(Br)CNC(=[NH+]CC)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000175523274 526425503 /nfs/dbraw/zinc/42/55/03/526425503.db2.gz FOWNDLIJRGKKDD-ZDUSSCGKSA-N 2 2 345.285 1.267 10 30 EDEELP C=CCNC(=O)NC(=O)C[NH2+][C@H](C)c1cccc(-n2cc[nH+]c2)c1 ZINC000189908045 443027188 /nfs/dbraw/zinc/02/71/88/443027188.db2.gz UWCLUGTWLHHNTM-CYBMUJFWSA-N 2 2 327.388 1.535 10 30 EDEELP C=C(C)C[NH+]1CCC(NC(=O)N2CC[C@H]([NH+]3CCOCC3)C2)CC1 ZINC000173830888 526586381 /nfs/dbraw/zinc/58/63/81/526586381.db2.gz BUHVQJCHFOFZPY-KRWDZBQOSA-N 2 2 336.480 1.143 10 30 EDEELP C#CCNC(=O)[C@@H](C)[N@@H+]1CC[C@H](C[NH+](C)Cc2scnc2C)C1 ZINC000248649033 442913024 /nfs/dbraw/zinc/91/30/24/442913024.db2.gz KIERMXLOKMCDNB-HUUCEWRRSA-N 2 2 334.489 1.343 10 30 EDEELP C#CCNC(=O)[C@@H](C)[N@H+]1CC[C@H](C[NH+](C)Cc2scnc2C)C1 ZINC000248649033 442913027 /nfs/dbraw/zinc/91/30/27/442913027.db2.gz KIERMXLOKMCDNB-HUUCEWRRSA-N 2 2 334.489 1.343 10 30 EDEELP C#CCNC(=O)[C@@H](C)[NH+]1CC[C@H](C[N@H+](C)Cc2scnc2C)C1 ZINC000248649033 442913029 /nfs/dbraw/zinc/91/30/29/442913029.db2.gz KIERMXLOKMCDNB-HUUCEWRRSA-N 2 2 334.489 1.343 10 30 EDEELP C#CCNC(=O)[C@@H](C)[NH+]1CC[C@H](C[N@@H+](C)Cc2scnc2C)C1 ZINC000248649033 442913032 /nfs/dbraw/zinc/91/30/32/442913032.db2.gz KIERMXLOKMCDNB-HUUCEWRRSA-N 2 2 334.489 1.343 10 30 EDEELP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](CC#Cc3ccccc3)CC2)C1 ZINC000192002144 442561495 /nfs/dbraw/zinc/56/14/95/442561495.db2.gz OERMYRKHEVKDSU-OAQYLSRUSA-N 2 2 341.499 1.765 10 30 EDEELP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](CC#Cc3ccccc3)CC2)C1 ZINC000192002144 442561499 /nfs/dbraw/zinc/56/14/99/442561499.db2.gz OERMYRKHEVKDSU-OAQYLSRUSA-N 2 2 341.499 1.765 10 30 EDEELP CCN(CCC#N)C(=O)C[N@@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195275669 443003535 /nfs/dbraw/zinc/00/35/35/443003535.db2.gz AFMYLSOBLHFFBH-GOSISDBHSA-N 2 2 343.475 1.597 10 30 EDEELP CCN(CCC#N)C(=O)C[N@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195275669 443003537 /nfs/dbraw/zinc/00/35/37/443003537.db2.gz AFMYLSOBLHFFBH-GOSISDBHSA-N 2 2 343.475 1.597 10 30 EDEELP CCN(CCC#N)C(=O)C[NH+]1CC[C@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195275669 443003539 /nfs/dbraw/zinc/00/35/39/443003539.db2.gz AFMYLSOBLHFFBH-GOSISDBHSA-N 2 2 343.475 1.597 10 30 EDEELP CCN(CCC#N)C(=O)C[NH+]1CC[C@H](C[N@@H+](C)Cc2cccnc2)C1 ZINC000195275669 443003541 /nfs/dbraw/zinc/00/35/41/443003541.db2.gz AFMYLSOBLHFFBH-GOSISDBHSA-N 2 2 343.475 1.597 10 30 EDEELP C=CCNC(=O)NC(=O)C[N@H+]1CC[C@H](CNc2cccc(C)[nH+]2)C1 ZINC000195516079 443027048 /nfs/dbraw/zinc/02/70/48/443027048.db2.gz ZMBJJHYALJYHOZ-CQSZACIVSA-N 2 2 331.420 1.136 10 30 EDEELP C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@H](CNc2cccc(C)[nH+]2)C1 ZINC000195516079 443027051 /nfs/dbraw/zinc/02/70/51/443027051.db2.gz ZMBJJHYALJYHOZ-CQSZACIVSA-N 2 2 331.420 1.136 10 30 EDEELP C[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)N1CCSC2(CCCCC2)C1 ZINC000153561412 695791472 /nfs/dbraw/zinc/79/14/72/695791472.db2.gz DAJQMFZUPSCKQJ-OAHLLOKOSA-N 2 2 340.537 1.644 10 30 EDEELP C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)N1CCSC2(CCCCC2)C1 ZINC000153561412 695791476 /nfs/dbraw/zinc/79/14/76/695791476.db2.gz DAJQMFZUPSCKQJ-OAHLLOKOSA-N 2 2 340.537 1.644 10 30 EDEELP Cc1cccc(NC[C@H]2CC[N@H+](CC(=O)N[C@](C)(C#N)C3CC3)C2)[nH+]1 ZINC000249871011 443007273 /nfs/dbraw/zinc/00/72/73/443007273.db2.gz JTNSRASBQRXQGS-DNVCBOLYSA-N 2 2 341.459 1.932 10 30 EDEELP Cc1cccc(NC[C@H]2CC[N@@H+](CC(=O)N[C@](C)(C#N)C3CC3)C2)[nH+]1 ZINC000249871011 443007276 /nfs/dbraw/zinc/00/72/76/443007276.db2.gz JTNSRASBQRXQGS-DNVCBOLYSA-N 2 2 341.459 1.932 10 30 EDEELP C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CCC[C@@H](n2cc[nH+]c2CC)C1 ZINC000105897383 526606988 /nfs/dbraw/zinc/60/69/88/526606988.db2.gz OSQWJLKBGBIEET-UONOGXRCSA-N 2 2 333.436 1.483 10 30 EDEELP C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CCC[C@@H](n2cc[nH+]c2CC)C1 ZINC000105897383 526606994 /nfs/dbraw/zinc/60/69/94/526606994.db2.gz OSQWJLKBGBIEET-UONOGXRCSA-N 2 2 333.436 1.483 10 30 EDEELP N#Cc1ccc(C[NH+]2CCC([NH2+][C@@H]3CCc4ncnn4C3)CC2)cc1 ZINC000181935504 234386162 /nfs/dbraw/zinc/38/61/62/234386162.db2.gz KOFZGLVOYLUPFB-GOSISDBHSA-N 2 2 336.443 1.719 10 30 EDEELP CCc1[nH+]ccn1[C@H]1CCC[N@H+](CC(=O)N(CCC#N)CCC#N)C1 ZINC000105897781 529761309 /nfs/dbraw/zinc/76/13/09/529761309.db2.gz HBZJMYMLISZWFE-INIZCTEOSA-N 2 2 342.447 1.738 10 30 EDEELP CCc1[nH+]ccn1[C@H]1CCC[N@@H+](CC(=O)N(CCC#N)CCC#N)C1 ZINC000105897781 529761310 /nfs/dbraw/zinc/76/13/10/529761310.db2.gz HBZJMYMLISZWFE-INIZCTEOSA-N 2 2 342.447 1.738 10 30 EDEELP CC[NH+]=C(NCCc1nccs1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000175524925 528808447 /nfs/dbraw/zinc/80/84/47/528808447.db2.gz MSVJTHDDKKDTGA-CQSZACIVSA-N 2 2 337.493 1.058 10 30 EDEELP C#CCNC(=O)[C@@H](C)[N@@H+]1CC[C@@H](C[NH+](C)Cc2scnc2C)C1 ZINC000248649032 442912971 /nfs/dbraw/zinc/91/29/71/442912971.db2.gz KIERMXLOKMCDNB-CABCVRRESA-N 2 2 334.489 1.343 10 30 EDEELP C#CCNC(=O)[C@@H](C)[N@H+]1CC[C@@H](C[NH+](C)Cc2scnc2C)C1 ZINC000248649032 442912973 /nfs/dbraw/zinc/91/29/73/442912973.db2.gz KIERMXLOKMCDNB-CABCVRRESA-N 2 2 334.489 1.343 10 30 EDEELP C#CCNC(=O)[C@@H](C)[NH+]1CC[C@@H](C[N@H+](C)Cc2scnc2C)C1 ZINC000248649032 442912975 /nfs/dbraw/zinc/91/29/75/442912975.db2.gz KIERMXLOKMCDNB-CABCVRRESA-N 2 2 334.489 1.343 10 30 EDEELP C#CCNC(=O)[C@@H](C)[NH+]1CC[C@@H](C[N@@H+](C)Cc2scnc2C)C1 ZINC000248649032 442912977 /nfs/dbraw/zinc/91/29/77/442912977.db2.gz KIERMXLOKMCDNB-CABCVRRESA-N 2 2 334.489 1.343 10 30 EDEELP NC(=[NH2+])NN=Cc1ccc(Oc2ccc(C=NNC(N)=[NH2+])cc2)cc1 ZINC000584604674 448584081 /nfs/dbraw/zinc/58/40/81/448584081.db2.gz DRTJGRCSPJIPPA-VGENTYGXSA-N 2 2 338.375 1.113 10 30 EDEELP C=CCC[C@@H](C[NH+](C)C)Oc1cncc(C(=O)N2CC[NH+](C)CC2)n1 ZINC000072478138 216257538 /nfs/dbraw/zinc/25/75/38/216257538.db2.gz GTSWKVBQXOTUEE-HNNXBMFYSA-N 2 2 347.463 1.139 10 30 EDEELP Cc1cccc(NC[C@@H]2CC[N@H+](CC(=O)N[C@@](C)(C#N)C3CC3)C2)[nH+]1 ZINC000195516150 443027436 /nfs/dbraw/zinc/02/74/36/443027436.db2.gz JTNSRASBQRXQGS-KXBFYZLASA-N 2 2 341.459 1.932 10 30 EDEELP Cc1cccc(NC[C@@H]2CC[N@@H+](CC(=O)N[C@@](C)(C#N)C3CC3)C2)[nH+]1 ZINC000195516150 443027439 /nfs/dbraw/zinc/02/74/39/443027439.db2.gz JTNSRASBQRXQGS-KXBFYZLASA-N 2 2 341.459 1.932 10 30 EDEELP C#CCNC(=O)[C@H](C)[N@@H+]1CC[C@@H](C[NH+](C)Cc2scnc2C)C1 ZINC000195258951 443002266 /nfs/dbraw/zinc/00/22/66/443002266.db2.gz KIERMXLOKMCDNB-GJZGRUSLSA-N 2 2 334.489 1.343 10 30 EDEELP C#CCNC(=O)[C@H](C)[N@H+]1CC[C@@H](C[NH+](C)Cc2scnc2C)C1 ZINC000195258951 443002271 /nfs/dbraw/zinc/00/22/71/443002271.db2.gz KIERMXLOKMCDNB-GJZGRUSLSA-N 2 2 334.489 1.343 10 30 EDEELP C#CCNC(=O)[C@H](C)[NH+]1CC[C@@H](C[N@H+](C)Cc2scnc2C)C1 ZINC000195258951 443002273 /nfs/dbraw/zinc/00/22/73/443002273.db2.gz KIERMXLOKMCDNB-GJZGRUSLSA-N 2 2 334.489 1.343 10 30 EDEELP C#CCNC(=O)[C@H](C)[NH+]1CC[C@@H](C[N@@H+](C)Cc2scnc2C)C1 ZINC000195258951 443002277 /nfs/dbraw/zinc/00/22/77/443002277.db2.gz KIERMXLOKMCDNB-GJZGRUSLSA-N 2 2 334.489 1.343 10 30 EDEELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1C[C@@H](O)COc1ccc(C#N)cc1 ZINC000247220457 139141204 /nfs/dbraw/zinc/14/12/04/139141204.db2.gz YMNJTZFUMQYELB-ZWKOTPCHSA-N 2 2 340.427 1.968 10 30 EDEELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1C[C@@H](O)COc1ccc(C#N)cc1 ZINC000247220457 139141205 /nfs/dbraw/zinc/14/12/05/139141205.db2.gz YMNJTZFUMQYELB-ZWKOTPCHSA-N 2 2 340.427 1.968 10 30 EDEELP C[NH+]=C(NCCOC1CCCCC1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000262454133 533478539 /nfs/dbraw/zinc/47/85/39/533478539.db2.gz KMSAEDOIAUDIAF-MRXNPFEDSA-N 2 2 338.496 1.318 10 30 EDEELP C[NH+]=C(NCCn1cc(C)cn1)NC1CCN(c2cccc[nH+]2)CC1 ZINC000131538998 597716267 /nfs/dbraw/zinc/71/62/67/597716267.db2.gz LIZLEWAVOTZIAE-UHFFFAOYSA-N 2 2 341.463 1.421 10 30 EDEELP N#Cc1ccc(C[NH+]2CCC([NH2+][C@H]3CCc4ncnn4C3)CC2)cc1 ZINC000181935526 234385824 /nfs/dbraw/zinc/38/58/24/234385824.db2.gz KOFZGLVOYLUPFB-SFHVURJKSA-N 2 2 336.443 1.719 10 30 EDEELP C[C@@H](C(=O)N(C)CCC#N)[N@@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195297672 443006307 /nfs/dbraw/zinc/00/63/07/443006307.db2.gz CDSRWKZAMZEARX-FUHWJXTLSA-N 2 2 343.475 1.596 10 30 EDEELP C[C@@H](C(=O)N(C)CCC#N)[N@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195297672 443006308 /nfs/dbraw/zinc/00/63/08/443006308.db2.gz CDSRWKZAMZEARX-FUHWJXTLSA-N 2 2 343.475 1.596 10 30 EDEELP C[C@@H](C(=O)N(C)CCC#N)[NH+]1CC[C@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195297672 443006311 /nfs/dbraw/zinc/00/63/11/443006311.db2.gz CDSRWKZAMZEARX-FUHWJXTLSA-N 2 2 343.475 1.596 10 30 EDEELP C[C@@H](C(=O)N(C)CCC#N)[NH+]1CC[C@H](C[N@@H+](C)Cc2cccnc2)C1 ZINC000195297672 443006314 /nfs/dbraw/zinc/00/63/14/443006314.db2.gz CDSRWKZAMZEARX-FUHWJXTLSA-N 2 2 343.475 1.596 10 30 EDEELP C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000249862158 443006937 /nfs/dbraw/zinc/00/69/37/443006937.db2.gz GLTGHODFHQNAAF-KBPBESRZSA-N 2 2 331.420 1.216 10 30 EDEELP C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000249862158 443006943 /nfs/dbraw/zinc/00/69/43/443006943.db2.gz GLTGHODFHQNAAF-KBPBESRZSA-N 2 2 331.420 1.216 10 30 EDEELP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000105845591 441292240 /nfs/dbraw/zinc/29/22/40/441292240.db2.gz MMHOPPZODTWAPM-HXUWFJFHSA-N 2 2 342.487 1.785 10 30 EDEELP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000105845591 441292242 /nfs/dbraw/zinc/29/22/42/441292242.db2.gz MMHOPPZODTWAPM-HXUWFJFHSA-N 2 2 342.487 1.785 10 30 EDEELP C=C(C)COc1ccccc1[C@H]1[NH2+][C@](CO)(CCO)[C@H]2C[N@H+](C)C[C@H]21 ZINC000065372215 441419900 /nfs/dbraw/zinc/41/99/00/441419900.db2.gz ZNMHLJZFNYJQAK-BWPNAZKDSA-N 2 2 346.471 1.577 10 30 EDEELP C=C(C)COc1ccccc1[C@H]1[NH2+][C@](CO)(CCO)[C@H]2C[N@@H+](C)C[C@H]21 ZINC000065372215 441419903 /nfs/dbraw/zinc/41/99/03/441419903.db2.gz ZNMHLJZFNYJQAK-BWPNAZKDSA-N 2 2 346.471 1.577 10 30 EDEELP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](Cc3ccc(C#N)o3)CC2)C1 ZINC000121039809 442169404 /nfs/dbraw/zinc/16/94/04/442169404.db2.gz QLIVNYQEAUWGCB-GOSISDBHSA-N 2 2 332.448 1.378 10 30 EDEELP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](Cc3ccc(C#N)o3)CC2)C1 ZINC000121039809 442169408 /nfs/dbraw/zinc/16/94/08/442169408.db2.gz QLIVNYQEAUWGCB-GOSISDBHSA-N 2 2 332.448 1.378 10 30 EDEELP C[N@@H+]1CC[C@@H](C[NH+]=C([O-])NCCn2cc[nH+]c2)[C@@H]1c1cccnc1 ZINC000328630844 444403895 /nfs/dbraw/zinc/40/38/95/444403895.db2.gz QHGNIGZHCHWKQZ-HOTGVXAUSA-N 2 2 328.420 1.475 10 30 EDEELP C[N@H+]1CC[C@@H](C[NH+]=C([O-])NCCn2cc[nH+]c2)[C@@H]1c1cccnc1 ZINC000328630844 444403899 /nfs/dbraw/zinc/40/38/99/444403899.db2.gz QHGNIGZHCHWKQZ-HOTGVXAUSA-N 2 2 328.420 1.475 10 30 EDEELP C[N@@H+]1CC[C@@H](CNC([O-])=[NH+]CCn2cc[nH+]c2)[C@@H]1c1cccnc1 ZINC000328630844 444403902 /nfs/dbraw/zinc/40/39/02/444403902.db2.gz QHGNIGZHCHWKQZ-HOTGVXAUSA-N 2 2 328.420 1.475 10 30 EDEELP C[N@H+]1CC[C@@H](CNC([O-])=[NH+]CCn2cc[nH+]c2)[C@@H]1c1cccnc1 ZINC000328630844 444403904 /nfs/dbraw/zinc/40/39/04/444403904.db2.gz QHGNIGZHCHWKQZ-HOTGVXAUSA-N 2 2 328.420 1.475 10 30 EDEELP C=CCNC(=O)[C@H](C)[N@@H+]1CC[C@@H](C[NH+](C)Cc2scnc2C)C1 ZINC000195261708 443002323 /nfs/dbraw/zinc/00/23/23/443002323.db2.gz AOFKBRAMFUIERP-GJZGRUSLSA-N 2 2 336.505 1.896 10 30 EDEELP C=CCNC(=O)[C@H](C)[N@H+]1CC[C@@H](C[NH+](C)Cc2scnc2C)C1 ZINC000195261708 443002327 /nfs/dbraw/zinc/00/23/27/443002327.db2.gz AOFKBRAMFUIERP-GJZGRUSLSA-N 2 2 336.505 1.896 10 30 EDEELP C=CCNC(=O)[C@H](C)[NH+]1CC[C@@H](C[N@H+](C)Cc2scnc2C)C1 ZINC000195261708 443002333 /nfs/dbraw/zinc/00/23/33/443002333.db2.gz AOFKBRAMFUIERP-GJZGRUSLSA-N 2 2 336.505 1.896 10 30 EDEELP C=CCNC(=O)[C@H](C)[NH+]1CC[C@@H](C[N@@H+](C)Cc2scnc2C)C1 ZINC000195261708 443002335 /nfs/dbraw/zinc/00/23/35/443002335.db2.gz AOFKBRAMFUIERP-GJZGRUSLSA-N 2 2 336.505 1.896 10 30 EDEELP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000105845595 204168187 /nfs/dbraw/zinc/16/81/87/204168187.db2.gz MMHOPPZODTWAPM-FQEVSTJZSA-N 2 2 342.487 1.785 10 30 EDEELP CC(C)[N@H+]1CCO[C@@H](CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000105845595 204168194 /nfs/dbraw/zinc/16/81/94/204168194.db2.gz MMHOPPZODTWAPM-FQEVSTJZSA-N 2 2 342.487 1.785 10 30 EDEELP C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000195515940 443027182 /nfs/dbraw/zinc/02/71/82/443027182.db2.gz GLTGHODFHQNAAF-ZIAGYGMSSA-N 2 2 331.420 1.216 10 30 EDEELP C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000195515940 443027184 /nfs/dbraw/zinc/02/71/84/443027184.db2.gz GLTGHODFHQNAAF-ZIAGYGMSSA-N 2 2 331.420 1.216 10 30 EDEELP C[NH+]=C(NCCSC(F)(F)F)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000175520805 526363299 /nfs/dbraw/zinc/36/32/99/526363299.db2.gz ZNVVNWSSBDSOHM-LLVKDONJSA-N 2 2 340.415 1.221 10 30 EDEELP C=CCNC(=O)NC(=O)C[N@H+]1CC[C@@H](CNc2cccc(C)[nH+]2)C1 ZINC000195516078 443026663 /nfs/dbraw/zinc/02/66/63/443026663.db2.gz ZMBJJHYALJYHOZ-AWEZNQCLSA-N 2 2 331.420 1.136 10 30 EDEELP C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@@H](CNc2cccc(C)[nH+]2)C1 ZINC000195516078 443026669 /nfs/dbraw/zinc/02/66/69/443026669.db2.gz ZMBJJHYALJYHOZ-AWEZNQCLSA-N 2 2 331.420 1.136 10 30 EDEELP CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000195515764 443027423 /nfs/dbraw/zinc/02/74/23/443027423.db2.gz DWSBZQCHOMHIKI-QAPCUYQASA-N 2 2 329.448 1.870 10 30 EDEELP CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000195515764 443027426 /nfs/dbraw/zinc/02/74/26/443027426.db2.gz DWSBZQCHOMHIKI-QAPCUYQASA-N 2 2 329.448 1.870 10 30 EDEELP C=C(C)CN(CC)C(=O)C[N@H+](C)C1CC[NH+](CCn2cccn2)CC1 ZINC000105863260 526518761 /nfs/dbraw/zinc/51/87/61/526518761.db2.gz IKJZKVLHPCDGLP-UHFFFAOYSA-N 2 2 347.507 1.704 10 30 EDEELP C=C(C)CN(CC)C(=O)C[N@@H+](C)C1CC[NH+](CCn2cccn2)CC1 ZINC000105863260 526518769 /nfs/dbraw/zinc/51/87/69/526518769.db2.gz IKJZKVLHPCDGLP-UHFFFAOYSA-N 2 2 347.507 1.704 10 30 EDEELP C[NH+](C)C1(C#N)CCN(C(=O)NC[C@H]2CCCC[N@@H+]2C2CC2)CC1 ZINC000333075177 282025043 /nfs/dbraw/zinc/02/50/43/282025043.db2.gz VVJVVOLTXMIWBB-MRXNPFEDSA-N 2 2 333.480 1.633 10 30 EDEELP C[NH+](C)C1(C#N)CCN(C(=O)NC[C@H]2CCCC[N@H+]2C2CC2)CC1 ZINC000333075177 282025044 /nfs/dbraw/zinc/02/50/44/282025044.db2.gz VVJVVOLTXMIWBB-MRXNPFEDSA-N 2 2 333.480 1.633 10 30 EDEELP CCN(CCC#N)C(=O)C[N@H+](C)C1CC[NH+](CCn2cccn2)CC1 ZINC000105863516 528353985 /nfs/dbraw/zinc/35/39/85/528353985.db2.gz AFFNSKMCMXPXDV-UHFFFAOYSA-N 2 2 346.479 1.041 10 30 EDEELP CCN(CCC#N)C(=O)C[N@@H+](C)C1CC[NH+](CCn2cccn2)CC1 ZINC000105863516 528353992 /nfs/dbraw/zinc/35/39/92/528353992.db2.gz AFFNSKMCMXPXDV-UHFFFAOYSA-N 2 2 346.479 1.041 10 30 EDEELP CNC(=O)[C@H]([NH2+]C1CC[NH+](Cc2ccc(C#N)cc2)CC1)C(C)C ZINC000180266159 442570272 /nfs/dbraw/zinc/57/02/72/442570272.db2.gz HRUHBJIDDYBUII-GOSISDBHSA-N 2 2 328.460 1.883 10 30 EDEELP C=CC[NH+](CC=C)[C@@H](CNC(=O)NC[C@@H]1C[N@H+](C)CCO1)C(C)C ZINC000105139775 527645678 /nfs/dbraw/zinc/64/56/78/527645678.db2.gz VCZOVCWFHQVZCH-SJORKVTESA-N 2 2 338.496 1.315 10 30 EDEELP C=CC[NH+](CC=C)[C@@H](CNC(=O)NC[C@@H]1C[N@@H+](C)CCO1)C(C)C ZINC000105139775 527645683 /nfs/dbraw/zinc/64/56/83/527645683.db2.gz VCZOVCWFHQVZCH-SJORKVTESA-N 2 2 338.496 1.315 10 30 EDEELP C[NH+]=C(NCCn1cc(C)cn1)N1CC[NH+](Cc2cccs2)CC1 ZINC000131219500 526366713 /nfs/dbraw/zinc/36/67/13/526366713.db2.gz CYPUGKWWIPMMOC-UHFFFAOYSA-N 2 2 346.504 1.646 10 30 EDEELP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](Cc3ccc(C#N)o3)CC2)C1 ZINC000121039953 442169782 /nfs/dbraw/zinc/16/97/82/442169782.db2.gz QLIVNYQEAUWGCB-SFHVURJKSA-N 2 2 332.448 1.378 10 30 EDEELP CC(C)[N@H+]1CCO[C@@H](CN2CC[NH+](Cc3ccc(C#N)o3)CC2)C1 ZINC000121039953 442169785 /nfs/dbraw/zinc/16/97/85/442169785.db2.gz QLIVNYQEAUWGCB-SFHVURJKSA-N 2 2 332.448 1.378 10 30 EDEELP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](Cc3cc(C#N)cs3)CC2)C1 ZINC000121067476 442173081 /nfs/dbraw/zinc/17/30/81/442173081.db2.gz CFLYOQYBVCMLII-QGZVFWFLSA-N 2 2 348.516 1.847 10 30 EDEELP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](Cc3cc(C#N)cs3)CC2)C1 ZINC000121067476 442173087 /nfs/dbraw/zinc/17/30/87/442173087.db2.gz CFLYOQYBVCMLII-QGZVFWFLSA-N 2 2 348.516 1.847 10 30 EDEELP Cc1cccc(NC[C@@H]2CC[N@H+](CC(=O)N[C@](C)(C#N)C3CC3)C2)[nH+]1 ZINC000249871015 443007150 /nfs/dbraw/zinc/00/71/50/443007150.db2.gz JTNSRASBQRXQGS-HNAYVOBHSA-N 2 2 341.459 1.932 10 30 EDEELP Cc1cccc(NC[C@@H]2CC[N@@H+](CC(=O)N[C@](C)(C#N)C3CC3)C2)[nH+]1 ZINC000249871015 443007154 /nfs/dbraw/zinc/00/71/54/443007154.db2.gz JTNSRASBQRXQGS-HNAYVOBHSA-N 2 2 341.459 1.932 10 30 EDEELP