smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc(Br)ccc1N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000130456397 283087255 /nfs/dbraw/zinc/08/72/55/283087255.db2.gz YZRDDZJOBIXLSE-CQSZACIVSA-N 1 2 336.233 2.232 50 30 EEEALO C[N@@H+]1CCN(S(=O)(=O)c2cccc(C#N)c2)[C@@H](c2ccccc2)C1 ZINC000013117987 462885430 /nfs/dbraw/zinc/88/54/30/462885430.db2.gz CQLRKHPRACPSLN-GOSISDBHSA-N 1 2 341.436 2.236 50 30 EEEALO C[N@H+]1CCN(S(=O)(=O)c2cccc(C#N)c2)[C@@H](c2ccccc2)C1 ZINC000013117987 462885436 /nfs/dbraw/zinc/88/54/36/462885436.db2.gz CQLRKHPRACPSLN-GOSISDBHSA-N 1 2 341.436 2.236 50 30 EEEALO C=CC[NH+]1CCN(C(=O)COc2cccc(C(F)(F)F)c2)CC1 ZINC000020160919 518862081 /nfs/dbraw/zinc/86/20/81/518862081.db2.gz MPPJKROGRMZVST-UHFFFAOYSA-N 1 2 328.334 2.414 50 30 EEEALO O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1[nH]cc[nH+]1 ZINC000012348421 462851507 /nfs/dbraw/zinc/85/15/07/462851507.db2.gz RHWCERSDQPBOTD-OAHLLOKOSA-N 1 2 347.378 2.453 50 30 EEEALO C=CCc1cc(-c2[nH+]ccn2Cc2cc(=O)[nH]cn2)cc(OC)c1O ZINC000077472071 462989921 /nfs/dbraw/zinc/98/99/21/462989921.db2.gz IFYZTJIDAXLMQO-UHFFFAOYSA-N 1 2 338.367 2.124 50 30 EEEALO N#C[C@H](C(=O)Nc1ccccn1)C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000101918684 463382735 /nfs/dbraw/zinc/38/27/35/463382735.db2.gz OMWNOKJYQHLARR-HNNXBMFYSA-N 1 2 331.335 2.228 50 30 EEEALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(C#CC(C)(C)O)cc1)C1CC1 ZINC000244626599 464461462 /nfs/dbraw/zinc/46/14/62/464461462.db2.gz FOUFQBTVNJULJU-KRWDZBQOSA-N 1 2 337.423 2.424 50 30 EEEALO COc1ccc2[nH]c(CCNC(=O)N3CCC(C#N)CC3)[nH+]c2c1 ZINC000426662383 537049783 /nfs/dbraw/zinc/04/97/83/537049783.db2.gz VUUVPRNZLXIGPV-UHFFFAOYSA-N 1 2 327.388 2.059 50 30 EEEALO C[N@H+](CC(=O)Nc1ccc(C#N)cc1)Cc1ccc2c(c1)OCCO2 ZINC000023829112 202110155 /nfs/dbraw/zinc/11/01/55/202110155.db2.gz KHNBOYDRDZPVQC-UHFFFAOYSA-N 1 2 337.379 2.400 50 30 EEEALO C[N@@H+](CC(=O)Nc1ccc(C#N)cc1)Cc1ccc2c(c1)OCCO2 ZINC000023829112 202110157 /nfs/dbraw/zinc/11/01/57/202110157.db2.gz KHNBOYDRDZPVQC-UHFFFAOYSA-N 1 2 337.379 2.400 50 30 EEEALO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2)CC1 ZINC000009470242 462804194 /nfs/dbraw/zinc/80/41/94/462804194.db2.gz FWXQHJDHTPKWGC-APWZRJJASA-N 1 2 328.460 2.252 50 30 EEEALO CCOC(=O)c1cnn(-c2nc3ccccc3n2C)c1/[NH+]=C/N(C)C ZINC000004033932 462626748 /nfs/dbraw/zinc/62/67/48/462626748.db2.gz HHEXCTRCWNSSMQ-WOJGMQOQSA-N 1 2 340.387 2.157 50 30 EEEALO Cc1ccc(C)c(OCC(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)c1 ZINC000008573226 462789189 /nfs/dbraw/zinc/78/91/89/462789189.db2.gz VITAGBMUIQBFCE-UHFFFAOYSA-N 1 2 343.339 2.454 50 30 EEEALO N#Cc1ccc(/C=C/C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)cc1 ZINC000011129912 462827458 /nfs/dbraw/zinc/82/74/58/462827458.db2.gz CMTAHRCXMMQCJQ-SOFGYWHQSA-N 1 2 348.406 2.119 50 30 EEEALO C=CCNC(=O)C[NH+]1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000023265213 518889565 /nfs/dbraw/zinc/88/95/65/518889565.db2.gz DZGRDLISQONYKR-UHFFFAOYSA-N 1 2 342.270 2.413 50 30 EEEALO N#Cc1cc2n(n1)CCC[N@H+](Cc1cccc(Cn3cccn3)c1)C2 ZINC000826805569 800420749 /nfs/dbraw/zinc/42/07/49/800420749.db2.gz CUHXMIMQIDQEEG-UHFFFAOYSA-N 1 2 332.411 2.405 50 30 EEEALO N#Cc1cc2n(n1)CCC[N@@H+](Cc1cccc(Cn3cccn3)c1)C2 ZINC000826805569 800420756 /nfs/dbraw/zinc/42/07/56/800420756.db2.gz CUHXMIMQIDQEEG-UHFFFAOYSA-N 1 2 332.411 2.405 50 30 EEEALO Cc1nnc(NC(=O)CN2CC[NH+](Cc3ccc(F)cc3)CC2)s1 ZINC000022923047 202095914 /nfs/dbraw/zinc/09/59/14/202095914.db2.gz IOUDHGLEVNTOBT-UHFFFAOYSA-N 1 2 349.435 2.391 50 30 EEEALO Cn1c(Cl)cnc1C[N@@H+]1CC[C@@H](CNc2ccc(C#N)cn2)C1 ZINC000097200636 201382587 /nfs/dbraw/zinc/38/25/87/201382587.db2.gz XHDHWTIANBPZDF-ZDUSSCGKSA-N 1 2 330.823 2.274 50 30 EEEALO Cn1c(Cl)cnc1C[N@H+]1CC[C@@H](CNc2ccc(C#N)cn2)C1 ZINC000097200636 201382589 /nfs/dbraw/zinc/38/25/89/201382589.db2.gz XHDHWTIANBPZDF-ZDUSSCGKSA-N 1 2 330.823 2.274 50 30 EEEALO CC(=O)/C=C1\C(=S)Nc2ccccc2N=C1N1CC[NH+](C)CC1 ZINC000065748290 276932698 /nfs/dbraw/zinc/93/26/98/276932698.db2.gz UZXKASHICBLMCC-QBFSEMIESA-N 1 2 328.441 2.232 50 30 in-vitro EEEALO C=CC[NH+]1CCN(C(=O)c2[nH]nnc2Nc2ccc(C)c(C)c2)CC1 ZINC000067284598 462988408 /nfs/dbraw/zinc/98/84/08/462988408.db2.gz ZDONKYPQDBOJNR-UHFFFAOYSA-N 1 2 340.431 2.109 50 30 EEEALO C=CC[NH+]1CCN(C(=O)c2n[nH]nc2Nc2ccc(C)c(C)c2)CC1 ZINC000067284598 462988412 /nfs/dbraw/zinc/98/84/12/462988412.db2.gz ZDONKYPQDBOJNR-UHFFFAOYSA-N 1 2 340.431 2.109 50 30 EEEALO N#Cc1ccccc1C(=O)NCC[C@H]1C[N@H+](Cc2ccco2)CCO1 ZINC000067841968 463056449 /nfs/dbraw/zinc/05/64/49/463056449.db2.gz MBHYAIQLGCZYQP-KRWDZBQOSA-N 1 2 339.395 2.172 50 30 EEEALO N#Cc1ccccc1C(=O)NCC[C@H]1C[N@@H+](Cc2ccco2)CCO1 ZINC000067841968 463056455 /nfs/dbraw/zinc/05/64/55/463056455.db2.gz MBHYAIQLGCZYQP-KRWDZBQOSA-N 1 2 339.395 2.172 50 30 EEEALO COc1cccc(C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)c1OC ZINC000005013780 525838033 /nfs/dbraw/zinc/83/80/33/525838033.db2.gz TZSKOCOMODZCED-UHFFFAOYSA-N 1 2 345.311 2.089 50 30 EEEALO N#Cc1ccc(S(=O)(=O)NCc2cc[nH+]c(N3CCCC3)c2)cc1 ZINC000029394206 269968260 /nfs/dbraw/zinc/96/82/60/269968260.db2.gz PWLKFNDOVGGBEY-UHFFFAOYSA-N 1 2 342.424 2.032 50 30 EEEALO COc1ccc(C[NH+]2CCN(C[C@@H](C#N)CCC#N)CC2)cc1F ZINC000025232579 524031570 /nfs/dbraw/zinc/03/15/70/524031570.db2.gz GUWPNLYTSVABPA-MRXNPFEDSA-N 1 2 330.407 2.395 50 30 EEEALO COc1ccc(NC(=O)[C@H](C)O[NH+]=C(N)c2ccccc2)cc1OC ZINC000015365498 524607595 /nfs/dbraw/zinc/60/75/95/524607595.db2.gz SDTVNSWHCNGJLF-LBPRGKRZSA-N 1 2 343.383 2.368 50 30 EEEALO N#Cc1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000022408668 212295481 /nfs/dbraw/zinc/29/54/81/212295481.db2.gz JZBIJOOBNUNTHL-UHFFFAOYSA-N 1 2 341.436 2.065 50 30 EEEALO C=C(C)COc1ccccc1C(=O)N(C)C[C@@H](C)[NH+]1CCOCC1 ZINC000055054403 258014990 /nfs/dbraw/zinc/01/49/90/258014990.db2.gz LMELDZHWTFNCOI-MRXNPFEDSA-N 1 2 332.444 2.434 50 30 EEEALO CCCc1nc(C[N@@H+]2CC[C@@H](CNc3ccc(C#N)cn3)C2)no1 ZINC000065512175 462784937 /nfs/dbraw/zinc/78/49/37/462784937.db2.gz PJHITGZJUGQDPR-AWEZNQCLSA-N 1 2 326.404 2.223 50 30 EEEALO CCCc1nc(C[N@H+]2CC[C@@H](CNc3ccc(C#N)cn3)C2)no1 ZINC000065512175 462784939 /nfs/dbraw/zinc/78/49/39/462784939.db2.gz PJHITGZJUGQDPR-AWEZNQCLSA-N 1 2 326.404 2.223 50 30 EEEALO N#CC1(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)CCOCC1 ZINC000109138476 237129387 /nfs/dbraw/zinc/12/93/87/237129387.db2.gz KDELYNKJURULFH-UHFFFAOYSA-N 1 2 347.846 2.305 50 30 EEEALO NC(=[NH+]OCC(=O)Nc1ccc2c(c1)OCCCO2)c1ccccc1 ZINC000023714046 212391445 /nfs/dbraw/zinc/39/14/45/212391445.db2.gz VXNPVKFZSJHFSQ-UHFFFAOYSA-N 1 2 341.367 2.124 50 30 EEEALO Cc1nc(N2CCN(c3ccc(C#N)cc3)CC2)cc([C@H]2C[C@@H](O)C2)[nH+]1 ZINC000244715797 243064577 /nfs/dbraw/zinc/06/45/77/243064577.db2.gz LCLHAORVHBRWDG-MAEOIBBWSA-N 1 2 349.438 2.222 50 30 EEEALO Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1ccc(N(C)C)[nH+]c1 ZINC000071767924 291479942 /nfs/dbraw/zinc/47/99/42/291479942.db2.gz XISZMFYRPSBLIX-UHFFFAOYSA-N 1 2 333.399 2.372 50 30 EEEALO COc1cccc(-c2nc(C#N)c(NC[C@H](C)[NH+]3CCOCC3)o2)c1 ZINC000096346078 463235050 /nfs/dbraw/zinc/23/50/50/463235050.db2.gz IJMDZKFVKLEEHG-ZDUSSCGKSA-N 1 2 342.399 2.354 50 30 EEEALO CCOC(=O)CSc1nnc(NC(=O)C[NH+]2CCCCC2)s1 ZINC000020445134 520813128 /nfs/dbraw/zinc/81/31/28/520813128.db2.gz OSPVRYKVBDDQQO-UHFFFAOYSA-N 1 2 344.462 2.267 50 30 EEEALO CCOc1ccc(C(=O)ONC(=[NH2+])c2cccnc2)cc1OCC ZINC000005013696 520920775 /nfs/dbraw/zinc/92/07/75/520920775.db2.gz VLPZKMOJGLFANM-UHFFFAOYSA-N 1 2 329.356 2.356 50 30 EEEALO O=C(c1ccccc1)N1CC[NH+](Cc2ccc(C#CCO)s2)CC1 ZINC000055211921 214290161 /nfs/dbraw/zinc/29/01/61/214290161.db2.gz VZUTXBBHUKALFW-UHFFFAOYSA-N 1 2 340.448 2.050 50 30 EEEALO CCn1c(C[NH+](C)C)nnc1C1CCN(c2cc(C#N)ccn2)CC1 ZINC000096137223 463184749 /nfs/dbraw/zinc/18/47/49/463184749.db2.gz IJBBPHBTDDNWIF-UHFFFAOYSA-N 1 2 339.447 2.010 50 30 EEEALO N#Cc1cccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000072331295 216155327 /nfs/dbraw/zinc/15/53/27/216155327.db2.gz RKMAURQHHQCPFX-UHFFFAOYSA-N 1 2 349.390 2.245 50 30 EEEALO C[C@@H](C(=O)[C@@H](C#N)C(=O)NC1CCCC1)[N@@H+]1CCc2ccccc2C1 ZINC000101831574 463382785 /nfs/dbraw/zinc/38/27/85/463382785.db2.gz ZBZQSMAWLHGNEC-KBXCAEBGSA-N 1 2 339.439 2.201 50 30 EEEALO CC(C)c1noc(CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1 ZINC000036803671 213120270 /nfs/dbraw/zinc/12/02/70/213120270.db2.gz VCHGYWYNHAIYSX-UHFFFAOYSA-N 1 2 325.416 2.382 50 30 EEEALO CC(C)(O)C#Cc1cccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000828172213 800619846 /nfs/dbraw/zinc/61/98/46/800619846.db2.gz PSWOVANVFOAQSE-UHFFFAOYSA-N 1 2 349.434 2.166 50 30 EEEALO N#Cc1cccc(C[NH+]2CCN(CC(=O)Nc3ccccc3)CC2)c1 ZINC000024247624 212415737 /nfs/dbraw/zinc/41/57/37/212415737.db2.gz AUVUHPQLDNVNIS-UHFFFAOYSA-N 1 2 334.423 2.315 50 30 EEEALO C=CCn1cc(C[N@@H+](Cc2ccccn2)C[C@@H]2CCC(=O)N2)c(C)n1 ZINC000055060703 258014567 /nfs/dbraw/zinc/01/45/67/258014567.db2.gz HVDAUDLHEPXONN-SFHVURJKSA-N 1 2 339.443 2.053 50 30 EEEALO C=CCn1cc(C[N@H+](Cc2ccccn2)C[C@@H]2CCC(=O)N2)c(C)n1 ZINC000055060703 258014569 /nfs/dbraw/zinc/01/45/69/258014569.db2.gz HVDAUDLHEPXONN-SFHVURJKSA-N 1 2 339.443 2.053 50 30 EEEALO CN(C)c1ccc(/C=[NH+]/NC(=S)NC[C@@H]2CCCO2)c(Cl)c1 ZINC000000111649 462542194 /nfs/dbraw/zinc/54/21/94/462542194.db2.gz WRXGIUBDPJXMMM-VVSAQIQQSA-N 1 2 340.880 2.383 50 30 EEEALO N#Cc1cccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c1 ZINC000024193328 463081100 /nfs/dbraw/zinc/08/11/00/463081100.db2.gz QCGGQSNNMQOVIA-UHFFFAOYSA-N 1 2 347.418 2.451 50 30 EEEALO N#CCn1c(=O)c2ccccc2nc1C[N@@H+]1CCc2ccccc2C1 ZINC000029032018 463239677 /nfs/dbraw/zinc/23/96/77/463239677.db2.gz CMLZTWHSRVVPDL-UHFFFAOYSA-N 1 2 330.391 2.478 50 30 EEEALO N#CCn1c(=O)c2ccccc2nc1C[N@H+]1CCc2ccccc2C1 ZINC000029032018 463239682 /nfs/dbraw/zinc/23/96/82/463239682.db2.gz CMLZTWHSRVVPDL-UHFFFAOYSA-N 1 2 330.391 2.478 50 30 EEEALO Cc1cc(N2CCN(C[C@@H](C#N)CCC#N)CC2)nc(C(C)C)[nH+]1 ZINC000025694293 525081341 /nfs/dbraw/zinc/08/13/41/525081341.db2.gz MHDHHRAOHXAYJS-MRXNPFEDSA-N 1 2 326.448 2.474 50 30 EEEALO N#Cc1cccnc1NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000029081511 212651286 /nfs/dbraw/zinc/65/12/86/212651286.db2.gz UTDXMBNAZJHOHO-UHFFFAOYSA-N 1 2 335.411 2.468 50 30 EEEALO N#Cc1ccc(OCC(=O)N2CC[NH+](Cc3ccsc3)CC2)cc1 ZINC000023417482 212375887 /nfs/dbraw/zinc/37/58/87/212375887.db2.gz FPAUULKSCLJVHK-UHFFFAOYSA-N 1 2 341.436 2.343 50 30 EEEALO CCc1nc(NCC[NH+]2CCOCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020255687 212114585 /nfs/dbraw/zinc/11/45/85/212114585.db2.gz AJXCWDVJCAMSCX-UHFFFAOYSA-N 1 2 344.459 2.111 50 30 EEEALO N#Cc1nc(COc2ccccc2)oc1NCCC[NH+]1CCOCC1 ZINC000019911288 212082569 /nfs/dbraw/zinc/08/25/69/212082569.db2.gz QIIZPURHTMIUAU-UHFFFAOYSA-N 1 2 342.399 2.259 50 30 EEEALO C[C@@H]1CCc2c(C#N)c(NC(=O)CC[NH+]3CCOCC3)sc2C1 ZINC000019902693 212082003 /nfs/dbraw/zinc/08/20/03/212082003.db2.gz OCVGZJQNBMQSQM-GFCCVEGCSA-N 1 2 333.457 2.405 50 30 EEEALO CCOC(=O)C1CC[NH+]([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1 ZINC000007386342 462734033 /nfs/dbraw/zinc/73/40/33/462734033.db2.gz DZBOBVWYQFRUEW-CYBMUJFWSA-N 1 2 329.400 2.160 50 30 EEEALO C[C@@H](C(=O)[C@H](C#N)C(=O)NC1CCCC1)[N@@H+]1CCc2ccccc2C1 ZINC000101831585 463383221 /nfs/dbraw/zinc/38/32/21/463383221.db2.gz ZBZQSMAWLHGNEC-KSSFIOAISA-N 1 2 339.439 2.201 50 30 EEEALO CC[C@H](Cn1cc[nH+]c1)NC(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000217425537 241249147 /nfs/dbraw/zinc/24/91/47/241249147.db2.gz CNQZWRSYNNAQNZ-QGZVFWFLSA-N 1 2 325.412 2.214 50 30 EEEALO CCn1cc[nH+]c1[C@H]1CCCN(S(=O)(=O)c2ccccc2C#N)C1 ZINC000091645754 218038567 /nfs/dbraw/zinc/03/85/67/218038567.db2.gz MBJXLJYJONMEKA-HNNXBMFYSA-N 1 2 344.440 2.343 50 30 EEEALO CCNC(=S)[NH+]=C(NCc1cccnc1)Nc1nc(C)cc(C)n1 ZINC000008757312 211001456 /nfs/dbraw/zinc/00/14/56/211001456.db2.gz YFYITDQGYDJPPU-UHFFFAOYSA-N 1 2 343.460 2.352 50 30 EEEALO N#Cc1ccsc1NC(=O)CN1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000097200500 463345292 /nfs/dbraw/zinc/34/52/92/463345292.db2.gz IJVNJXWECZLJKB-CYBMUJFWSA-N 1 2 341.440 2.387 50 30 EEEALO C=C(C)COc1ccccc1NC(=O)N(CCO)Cc1[nH+]ccn1C ZINC000299780811 465885434 /nfs/dbraw/zinc/88/54/34/465885434.db2.gz BKMZPYQNQVNLSS-UHFFFAOYSA-N 1 2 344.415 2.401 50 30 EEEALO O=C1C[N@H+](Cc2ccc(C#CCO)cc2)CCN1C1CCCCC1 ZINC000670453861 485649146 /nfs/dbraw/zinc/64/91/46/485649146.db2.gz UMIVDYKOJIFNAP-UHFFFAOYSA-N 1 2 326.440 2.007 50 30 EEEALO O=C1C[N@@H+](Cc2ccc(C#CCO)cc2)CCN1C1CCCCC1 ZINC000670453861 485649152 /nfs/dbraw/zinc/64/91/52/485649152.db2.gz UMIVDYKOJIFNAP-UHFFFAOYSA-N 1 2 326.440 2.007 50 30 EEEALO N#Cc1ccc(C[NH+]2CCN(CC(=O)Nc3ccccc3)CC2)cc1 ZINC000023249151 212363721 /nfs/dbraw/zinc/36/37/21/212363721.db2.gz RGCQWMSTGCDGSZ-UHFFFAOYSA-N 1 2 334.423 2.315 50 30 EEEALO C[C@H](Sc1[nH+]cnc2c1cnn2C)C(=O)NC1(C#N)CCCCC1 ZINC000011681691 211233748 /nfs/dbraw/zinc/23/37/48/211233748.db2.gz ATJBURQSWJHCOX-NSHDSACASA-N 1 2 344.444 2.187 50 30 EEEALO COc1ccc(F)cc1C[NH+]1CCN(c2ncccc2C#N)CC1 ZINC000008924313 211018689 /nfs/dbraw/zinc/01/86/89/211018689.db2.gz QWLVSQNSEPZUFC-UHFFFAOYSA-N 1 2 326.375 2.423 50 30 EEEALO N#Cc1cccnc1N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000026758102 463171303 /nfs/dbraw/zinc/17/13/03/463171303.db2.gz PAYVJLZOUTZYLQ-UHFFFAOYSA-N 1 2 336.395 2.047 50 30 EEEALO C=CCOc1ccc(C[N@@H+](C)[C@@H](C)c2nc(N)nc(N(C)C)n2)cc1 ZINC000012698450 519032441 /nfs/dbraw/zinc/03/24/41/519032441.db2.gz RRTMTEPHIBBOFC-ZDUSSCGKSA-N 1 2 342.447 2.278 50 30 EEEALO C=CCOc1ccc(C[N@H+](C)[C@@H](C)c2nc(N)nc(N(C)C)n2)cc1 ZINC000012698450 519032448 /nfs/dbraw/zinc/03/24/48/519032448.db2.gz RRTMTEPHIBBOFC-ZDUSSCGKSA-N 1 2 342.447 2.278 50 30 EEEALO Cc1oc(NC(=O)C[N@@H+]2CCC[C@@H](c3cc[nH]n3)C2)c(C#N)c1C ZINC000072270657 216092880 /nfs/dbraw/zinc/09/28/80/216092880.db2.gz BKCALXKWRZMMSJ-CYBMUJFWSA-N 1 2 327.388 2.309 50 30 EEEALO Cc1oc(NC(=O)C[N@H+]2CCC[C@@H](c3cc[nH]n3)C2)c(C#N)c1C ZINC000072270657 216092883 /nfs/dbraw/zinc/09/28/83/216092883.db2.gz BKCALXKWRZMMSJ-CYBMUJFWSA-N 1 2 327.388 2.309 50 30 EEEALO C=CC[NH+]1CCN(C(=O)N[C@H](Cn2cccn2)c2ccccc2)CC1 ZINC000426474109 241295342 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/nfs/dbraw/zinc/98/44/04/462984404.db2.gz GRMATESWTRWWGG-MRXNPFEDSA-N 1 2 337.379 2.269 50 30 EEEALO C=CCNC(=O)C1CC[NH+](Cc2noc(-c3ccc(F)cc3)n2)CC1 ZINC000021724262 518883938 /nfs/dbraw/zinc/88/39/38/518883938.db2.gz KFKKAHLXVZDLOS-UHFFFAOYSA-N 1 2 344.390 2.390 50 30 EEEALO C=CC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3)C[C@@H](C)O ZINC000036208069 213077636 /nfs/dbraw/zinc/07/76/36/213077636.db2.gz QICUQWAEQZEUHI-VXGBXAGGSA-N 1 2 347.484 2.478 50 30 EEEALO C=CC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3)C[C@@H](C)O ZINC000036208069 213077641 /nfs/dbraw/zinc/07/76/41/213077641.db2.gz QICUQWAEQZEUHI-VXGBXAGGSA-N 1 2 347.484 2.478 50 30 EEEALO CC(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(F)c1 ZINC000005248943 462652655 /nfs/dbraw/zinc/65/26/55/462652655.db2.gz XJZPWOWBTUXLPV-INIZCTEOSA-N 1 2 343.358 2.397 50 30 EEEALO C=CCN1CC[C@@]2(C[N@@H+](Cc3ccc(C)o3)CCN2C)CCC1=O ZINC000107400470 463570603 /nfs/dbraw/zinc/57/06/03/463570603.db2.gz ZEXBHEBLZFWKPD-LJQANCHMSA-N 1 2 331.460 2.273 50 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/nfs/dbraw/zinc/63/11/22/462631122.db2.gz PDACNBQPPQQYIJ-AWQFTUOYSA-N 1 2 337.412 2.459 50 30 EEEALO Cc1onc(CC(=O)N2CC[NH+]([C@H](C)c3ccsc3)CC2)c1C#N ZINC000331828367 466261311 /nfs/dbraw/zinc/26/13/11/466261311.db2.gz JFRFGOYCOYEYDC-GFCCVEGCSA-N 1 2 344.440 2.364 50 30 EEEALO O=C(C(Br)=CNCCCn1cc[nH+]c1)C(F)(F)F ZINC000004405054 1204181520 /nfs/dbraw/zinc/18/15/20/1204181520.db2.gz RTNJJZOUMQXKQJ-VURMDHGXSA-N 1 2 326.116 2.231 50 30 EEEALO CC(C)c1nc(C[N@@H+]2CC[C@H](CNc3ccc(C#N)cn3)C2)no1 ZINC000065531042 201155822 /nfs/dbraw/zinc/15/58/22/201155822.db2.gz GBPXGEKZAFSULR-CQSZACIVSA-N 1 2 326.404 2.394 50 30 EEEALO CC(C)c1nc(C[N@H+]2CC[C@H](CNc3ccc(C#N)cn3)C2)no1 ZINC000065531042 201155824 /nfs/dbraw/zinc/15/58/24/201155824.db2.gz GBPXGEKZAFSULR-CQSZACIVSA-N 1 2 326.404 2.394 50 30 EEEALO N#Cc1nc(-c2ccc(F)cc2)oc1NCCC[NH+]1CCOCC1 ZINC000019862940 202023508 /nfs/dbraw/zinc/02/35/08/202023508.db2.gz HLTDXANTFUCEHH-UHFFFAOYSA-N 1 2 330.363 2.487 50 30 EEEALO COc1ccc(OC)c(C[NH+]2CCN(C[C@H](C#N)CCC#N)CC2)c1 ZINC000032679739 202230004 /nfs/dbraw/zinc/23/00/04/202230004.db2.gz WZMAGUWKJVINEB-INIZCTEOSA-N 1 2 342.443 2.265 50 30 EEEALO CC[N@@H+]1CCCC[C@H]1C(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000106872434 463545759 /nfs/dbraw/zinc/54/57/59/463545759.db2.gz AMTDIDQDPUHVNA-CABCVRRESA-N 1 2 335.448 2.135 50 30 EEEALO CC[N@H+]1CCCC[C@H]1C(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000106872434 463545762 /nfs/dbraw/zinc/54/57/62/463545762.db2.gz AMTDIDQDPUHVNA-CABCVRRESA-N 1 2 335.448 2.135 50 30 EEEALO C=CC[NH+]1CCN(C(=O)COc2ccccc2Br)CC1 ZINC000020160922 518862066 /nfs/dbraw/zinc/86/20/66/518862066.db2.gz DSKMGIDYQLIRQU-UHFFFAOYSA-N 1 2 339.233 2.158 50 30 EEEALO N#CCC[C@@H](C#N)C[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1 ZINC000028921584 202178746 /nfs/dbraw/zinc/17/87/46/202178746.db2.gz QSBMNGORQDLPTF-AWEZNQCLSA-N 1 2 328.391 2.463 50 30 EEEALO C[C@@H](Sc1[nH+]cnc2c1cnn2C)C(=O)NC1(C#N)CCCCC1 ZINC000011681696 462836646 /nfs/dbraw/zinc/83/66/46/462836646.db2.gz ATJBURQSWJHCOX-LLVKDONJSA-N 1 2 344.444 2.187 50 30 EEEALO CCc1[nH+]c2ccccc2n1CC(=O)[C@H](C#N)C(=O)Nc1ccccn1 ZINC000103717584 463406137 /nfs/dbraw/zinc/40/61/37/463406137.db2.gz GEWFGBPAECBTIW-ZDUSSCGKSA-N 1 2 347.378 2.341 50 30 EEEALO CC(C)(O)C#Cc1ccc(C[NH+]2CCN(C(=O)C3CCC3)CC2)cc1 ZINC000670455890 485649906 /nfs/dbraw/zinc/64/99/06/485649906.db2.gz MQIBPRKAYOSSLS-UHFFFAOYSA-N 1 2 340.467 2.253 50 30 EEEALO [NH2+]=C(COc1ccc2nonc2c1)NOC(=O)c1ccc(Cl)cc1 ZINC000004362307 526812467 /nfs/dbraw/zinc/81/24/67/526812467.db2.gz MXNUBULPLCVOOC-UHFFFAOYSA-N 1 2 346.730 2.384 50 30 EEEALO CC1(C)C[C@](CCC#N)(C2N3CC4(C)C[NH+]2CC(C)(C3)C4O)CCO1 ZINC000019331541 202004173 /nfs/dbraw/zinc/00/41/73/202004173.db2.gz ZIFJKFKHHJEKHG-MNWHUMDKSA-N 1 2 347.503 2.210 50 30 biogenic EEEALO CC1(C)CCC[C@@](C)(C#CC[NH+]2CCN(c3ncccn3)CC2)O1 ZINC000012402424 211368758 /nfs/dbraw/zinc/36/87/58/211368758.db2.gz RKPPJZDPWBMYNC-IBGZPJMESA-N 1 2 328.460 2.340 50 30 EEEALO COc1ccc(F)cc1C[NH+]1CCN(c2cccc(C#N)n2)CC1 ZINC000122577914 222117031 /nfs/dbraw/zinc/11/70/31/222117031.db2.gz JFEIZRXKRIQFJG-UHFFFAOYSA-N 1 2 326.375 2.423 50 30 EEEALO Cn1cc(C[N@H+](C)CC(=O)Nc2sc3c(c2C#N)CCCC3)cn1 ZINC000017071722 462994361 /nfs/dbraw/zinc/99/43/61/462994361.db2.gz JAIGHTQIEQHNPA-UHFFFAOYSA-N 1 2 343.456 2.303 50 30 EEEALO Cn1cc(C[N@@H+](C)CC(=O)Nc2sc3c(c2C#N)CCCC3)cn1 ZINC000017071722 462994366 /nfs/dbraw/zinc/99/43/66/462994366.db2.gz JAIGHTQIEQHNPA-UHFFFAOYSA-N 1 2 343.456 2.303 50 30 EEEALO Cc1noc(C)c1C[NH+]1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 ZINC000029585912 282384315 /nfs/dbraw/zinc/38/43/15/282384315.db2.gz BRAFOHOIRLYLPR-UHFFFAOYSA-N 1 2 341.371 2.394 50 30 EEEALO N#Cc1ccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000024573808 202117417 /nfs/dbraw/zinc/11/74/17/202117417.db2.gz XPFPWCQPCADDCE-IBGZPJMESA-N 1 2 335.407 2.362 50 30 EEEALO C=CC[NH+]1CCN(C(=O)c2n[nH]nc2Nc2cccc(Cl)c2)CC1 ZINC000067284726 462988480 /nfs/dbraw/zinc/98/84/80/462988480.db2.gz AUMJXQDSRJJTLR-UHFFFAOYSA-N 1 2 346.822 2.146 50 30 EEEALO C=CC[NH+]1CCN(C(=O)c2[nH]nnc2Nc2cccc(Cl)c2)CC1 ZINC000067284726 462988487 /nfs/dbraw/zinc/98/84/87/462988487.db2.gz AUMJXQDSRJJTLR-UHFFFAOYSA-N 1 2 346.822 2.146 50 30 EEEALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cnc(C#N)cn2)CC1 ZINC000121332826 463119012 /nfs/dbraw/zinc/11/90/12/463119012.db2.gz KWXRQZHMSGDTMW-UHFFFAOYSA-N 1 2 343.818 2.332 50 30 EEEALO CCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1/[NH+]=C/N(C)C ZINC000003120203 462611664 /nfs/dbraw/zinc/61/16/64/462611664.db2.gz RWXRRNNSFVBFEN-MHWRWJLKSA-N 1 2 331.332 2.179 50 30 EEEALO CC[N@@H+]1CCCC[C@@H]1C(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000106872429 463545635 /nfs/dbraw/zinc/54/56/35/463545635.db2.gz AMTDIDQDPUHVNA-HUUCEWRRSA-N 1 2 335.448 2.135 50 30 EEEALO CC[N@H+]1CCCC[C@@H]1C(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000106872429 463545638 /nfs/dbraw/zinc/54/56/38/463545638.db2.gz AMTDIDQDPUHVNA-HUUCEWRRSA-N 1 2 335.448 2.135 50 30 EEEALO Cc1noc(C)c1C(=O)ONC(=[NH2+])c1ccc(-c2csnn2)cc1 ZINC000004389507 526475188 /nfs/dbraw/zinc/47/51/88/526475188.db2.gz IRMLHVUEBPNCGY-UHFFFAOYSA-N 1 2 343.368 2.287 50 30 EEEALO N#CC1(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)CCCCC1 ZINC000012537791 462855751 /nfs/dbraw/zinc/85/57/51/462855751.db2.gz IGIUCIYMRFHXBG-UHFFFAOYSA-N 1 2 326.444 2.151 50 30 EEEALO N#Cc1cccc(S(=O)(=O)NCc2ccc(N3CCCC3)[nH+]c2)c1 ZINC000028040968 463215452 /nfs/dbraw/zinc/21/54/52/463215452.db2.gz NTCCZKDWTZCCBR-UHFFFAOYSA-N 1 2 342.424 2.032 50 30 EEEALO N#Cc1cccc(C(=O)N2C[C@H]3OCC[N@H+](Cc4ccccc4)[C@@H]3C2)c1 ZINC000107362718 463568027 /nfs/dbraw/zinc/56/80/27/463568027.db2.gz DNJPJFPTOWEYCP-WOJBJXKFSA-N 1 2 347.418 2.284 50 30 EEEALO N#Cc1cccc(C(=O)N2C[C@H]3OCC[N@@H+](Cc4ccccc4)[C@@H]3C2)c1 ZINC000107362718 463568029 /nfs/dbraw/zinc/56/80/29/463568029.db2.gz DNJPJFPTOWEYCP-WOJBJXKFSA-N 1 2 347.418 2.284 50 30 EEEALO N#Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3CO)CC2)cc1 ZINC000055088372 214271452 /nfs/dbraw/zinc/27/14/52/214271452.db2.gz NLJOTGITSMNHJE-UHFFFAOYSA-N 1 2 335.407 2.009 50 30 EEEALO N#Cc1ccccc1N1CC[N@@H+](CC[C@H](O)c2ccccc2)CC1=O ZINC000092019912 218103834 /nfs/dbraw/zinc/10/38/34/218103834.db2.gz TXLYCIUITHNFEJ-IBGZPJMESA-N 1 2 335.407 2.331 50 30 EEEALO N#Cc1ccccc1N1CC[N@H+](CC[C@H](O)c2ccccc2)CC1=O ZINC000092019912 218103836 /nfs/dbraw/zinc/10/38/36/218103836.db2.gz TXLYCIUITHNFEJ-IBGZPJMESA-N 1 2 335.407 2.331 50 30 EEEALO COc1ccc(/C=[NH+]/CCCNS(=O)(=O)c2ccccc2)cc1 ZINC000009226772 211054269 /nfs/dbraw/zinc/05/42/69/211054269.db2.gz SGFAUZOMVJLBJF-NBVRZTHBSA-N 1 2 332.425 2.483 50 30 EEEALO N#Cc1cccc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)c1 ZINC000022748900 463054805 /nfs/dbraw/zinc/05/48/05/463054805.db2.gz RUSQTJIMFLVQLK-LJQANCHMSA-N 1 2 335.407 2.362 50 30 EEEALO COc1ccc(F)cc1C[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000029445892 1367643718 /nfs/dbraw/zinc/64/37/18/1367643718.db2.gz URTZQESGFSYQGP-UHFFFAOYSA-N 1 2 326.375 2.423 50 30 EEEALO C[C@@H](C(=O)Nc1ccccc1C#N)N1CC[NH+](Cc2ccco2)CC1 ZINC000022817140 212326410 /nfs/dbraw/zinc/32/64/10/212326410.db2.gz LIAHXWUTKQVOCP-HNNXBMFYSA-N 1 2 338.411 2.296 50 30 EEEALO [NH2+]=C(NOC(=O)COc1ccccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000004551660 462633835 /nfs/dbraw/zinc/63/38/35/462633835.db2.gz RBAZIMXNXLZTJH-UHFFFAOYSA-N 1 2 349.730 2.491 50 30 EEEALO C[C@H](C(=O)[C@H](C#N)C(=O)NC1CCCC1)[N@@H+]1CCc2ccccc2C1 ZINC000101831591 463382642 /nfs/dbraw/zinc/38/26/42/463382642.db2.gz ZBZQSMAWLHGNEC-KDOFPFPSSA-N 1 2 339.439 2.201 50 30 EEEALO C=C(C)C[NH+]1CCN(C(=O)NCc2nc3cccc(C)c3[nH]2)CC1 ZINC000584895555 468957804 /nfs/dbraw/zinc/95/78/04/468957804.db2.gz SGCBGYFAHMXOPM-UHFFFAOYSA-N 1 2 327.432 2.275 50 30 EEEALO C=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CC[N@H+](C)C2 ZINC000003902128 210088878 /nfs/dbraw/zinc/08/88/78/210088878.db2.gz QMVFARCDJOPVJH-UHFFFAOYSA-N 1 2 339.486 2.385 50 30 EEEALO C=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CC[N@@H+](C)C2 ZINC000003902128 210088881 /nfs/dbraw/zinc/08/88/81/210088881.db2.gz QMVFARCDJOPVJH-UHFFFAOYSA-N 1 2 339.486 2.385 50 30 EEEALO C[C@H](C(=O)Nc1ccccc1C#N)N1CC[NH+](Cc2ccco2)CC1 ZINC000022817146 212326822 /nfs/dbraw/zinc/32/68/22/212326822.db2.gz LIAHXWUTKQVOCP-OAHLLOKOSA-N 1 2 338.411 2.296 50 30 EEEALO N#Cc1nc(-c2ccccc2F)oc1NCCC[NH+]1CCOCC1 ZINC000020150158 212106241 /nfs/dbraw/zinc/10/62/41/212106241.db2.gz AWMLYEKVUQVTLQ-UHFFFAOYSA-N 1 2 330.363 2.487 50 30 EEEALO COC(=O)c1ccccc1OCC(N)=[NH+]Nc1cccc(Cl)n1 ZINC000005210011 462650313 /nfs/dbraw/zinc/65/03/13/462650313.db2.gz QEYPZAUPNZKEMU-UHFFFAOYSA-N 1 2 334.763 2.285 50 30 EEEALO C[C@H](C(=O)NC1(C#N)CCCCC1)[NH+]1CCC(c2ccn[nH]2)CC1 ZINC000058265342 463562172 /nfs/dbraw/zinc/56/21/72/463562172.db2.gz CBTFCQWWTDAXQN-CQSZACIVSA-N 1 2 329.448 2.320 50 30 EEEALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@H](C)C(=O)Nc2ccccc2C#N)C1 ZINC000036431064 213098382 /nfs/dbraw/zinc/09/83/82/213098382.db2.gz KQTUTKFAVZBPGR-UKRRQHHQSA-N 1 2 329.400 2.160 50 30 EEEALO CCOC(=O)[C@@H]1CCC[N@H+]([C@H](C)C(=O)Nc2ccccc2C#N)C1 ZINC000036431064 213098383 /nfs/dbraw/zinc/09/83/83/213098383.db2.gz KQTUTKFAVZBPGR-UKRRQHHQSA-N 1 2 329.400 2.160 50 30 EEEALO Cc1nc(C(=O)NCc2cccc(Cn3cc[nH+]c3)c2)ccc1C#N ZINC000024752907 463097753 /nfs/dbraw/zinc/09/77/53/463097753.db2.gz RFQDHSBZQYVHHZ-UHFFFAOYSA-N 1 2 331.379 2.437 50 30 EEEALO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCO[C@H](c2nccs2)C1 ZINC000097203720 463348983 /nfs/dbraw/zinc/34/89/83/463348983.db2.gz JAXHCMCRASIZRL-LBPRGKRZSA-N 1 2 348.453 2.478 50 30 EEEALO N#Cc1ccsc1NC(=O)CC[N@H+]1CCO[C@H](c2nccs2)C1 ZINC000097203720 463348987 /nfs/dbraw/zinc/34/89/87/463348987.db2.gz JAXHCMCRASIZRL-LBPRGKRZSA-N 1 2 348.453 2.478 50 30 EEEALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000217425463 535777226 /nfs/dbraw/zinc/77/72/26/535777226.db2.gz CNQZWRSYNNAQNZ-KRWDZBQOSA-N 1 2 325.412 2.214 50 30 EEEALO C=CCNC(=S)N/[NH+]=C/c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000005830688 462670208 /nfs/dbraw/zinc/67/02/08/462670208.db2.gz AUINMUGEHVIMPZ-GZTJUZNOSA-N 1 2 333.417 2.179 50 30 EEEALO CN(C(=O)CSc1[nH+]cnc2c1cnn2C)C1(C#N)CCCCC1 ZINC000011682691 523841926 /nfs/dbraw/zinc/84/19/26/523841926.db2.gz YMRBGWUFZVLDKD-UHFFFAOYSA-N 1 2 344.444 2.140 50 30 EEEALO CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2)CC1 ZINC000009470235 135687313 /nfs/dbraw/zinc/68/73/13/135687313.db2.gz FWXQHJDHTPKWGC-VQIMIIECSA-N 1 2 328.460 2.252 50 30 EEEALO C[N@@H+]1CCc2c(C#N)c(NCCc3ccccc3)n3cnnc3c2C1 ZINC000013729689 462901919 /nfs/dbraw/zinc/90/19/19/462901919.db2.gz XIPAZLBFKGIYNT-UHFFFAOYSA-N 1 2 332.411 2.243 50 30 EEEALO C[N@H+]1CCc2c(C#N)c(NCCc3ccccc3)n3cnnc3c2C1 ZINC000013729689 462901923 /nfs/dbraw/zinc/90/19/23/462901923.db2.gz XIPAZLBFKGIYNT-UHFFFAOYSA-N 1 2 332.411 2.243 50 30 EEEALO N#Cc1cccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)c1 ZINC000022748897 463054256 /nfs/dbraw/zinc/05/42/56/463054256.db2.gz RUSQTJIMFLVQLK-IBGZPJMESA-N 1 2 335.407 2.362 50 30 EEEALO N#CC1(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)CCCC1 ZINC000032423789 463376029 /nfs/dbraw/zinc/37/60/29/463376029.db2.gz PPXHMVSKVGJGDJ-UHFFFAOYSA-N 1 2 339.439 2.350 50 30 EEEALO N#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000101918689 463382237 /nfs/dbraw/zinc/38/22/37/463382237.db2.gz OMWNOKJYQHLARR-OAHLLOKOSA-N 1 2 331.335 2.228 50 30 EEEALO C[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccco2)O3)CC1 ZINC000020517822 290047119 /nfs/dbraw/zinc/04/71/19/290047119.db2.gz VDEDKMULYVMFRJ-BOPFTXTBSA-N 1 2 340.379 2.349 50 30 EEEALO C=CC[C@]1(CO)CCCN(C(=O)C[N@@H+]2CCOc3ccccc3C2)C1 ZINC000091270312 462868128 /nfs/dbraw/zinc/86/81/28/462868128.db2.gz MFNNMAZMYOMUSV-FQEVSTJZSA-N 1 2 344.455 2.058 50 30 EEEALO C=CC[C@]1(CO)CCCN(C(=O)C[N@H+]2CCOc3ccccc3C2)C1 ZINC000091270312 462868133 /nfs/dbraw/zinc/86/81/33/462868133.db2.gz MFNNMAZMYOMUSV-FQEVSTJZSA-N 1 2 344.455 2.058 50 30 EEEALO C#CC[N@H+]1CCCC[C@H]1C(=O)N[C@@H]1CCOc2c(OC)cc(C)cc21 ZINC000072230288 216071319 /nfs/dbraw/zinc/07/13/19/216071319.db2.gz ZHORKMYGWPHGNY-SJORKVTESA-N 1 2 342.439 2.431 50 30 EEEALO C#CC[N@@H+]1CCCC[C@H]1C(=O)N[C@@H]1CCOc2c(OC)cc(C)cc21 ZINC000072230288 216071322 /nfs/dbraw/zinc/07/13/22/216071322.db2.gz ZHORKMYGWPHGNY-SJORKVTESA-N 1 2 342.439 2.431 50 30 EEEALO C=C(C)CN(C)c1ccc(C(=O)N(CC)Cc2[nH+]ccn2C)cn1 ZINC000012304809 258017258 /nfs/dbraw/zinc/01/72/58/258017258.db2.gz OIOSVDURGQIXFT-UHFFFAOYSA-N 1 2 327.432 2.490 50 30 EEEALO C=CCc1cc(-c2[nH+]ccn2C[C@H]2COCCO2)cc(OC)c1O ZINC000071754382 463422065 /nfs/dbraw/zinc/42/20/65/463422065.db2.gz JFOFPAZLPKYMAL-HNNXBMFYSA-N 1 2 330.384 2.408 50 30 EEEALO C[C@@H]1C[N@@H+]([C@H](CNc2nccnc2C#N)c2cccs2)CCO1 ZINC000106906157 463548515 /nfs/dbraw/zinc/54/85/15/463548515.db2.gz WTZNWNWUWYIYRC-TZMCWYRMSA-N 1 2 329.429 2.284 50 30 EEEALO C[C@@H]1C[N@H+]([C@H](CNc2nccnc2C#N)c2cccs2)CCO1 ZINC000106906157 463548518 /nfs/dbraw/zinc/54/85/18/463548518.db2.gz WTZNWNWUWYIYRC-TZMCWYRMSA-N 1 2 329.429 2.284 50 30 EEEALO Cc1cc(N2CCN(c3nccnc3C#N)C[C@H]2C)nc(C2CC2)[nH+]1 ZINC000108458958 463604627 /nfs/dbraw/zinc/60/46/27/463604627.db2.gz KFQBBZAGPHIXRZ-CYBMUJFWSA-N 1 2 335.415 2.039 50 30 EEEALO Cc1onc(CC(=O)N2CC[NH+]([C@@H](C)c3ccsc3)CC2)c1C#N ZINC000331828370 466261939 /nfs/dbraw/zinc/26/19/39/466261939.db2.gz JFRFGOYCOYEYDC-LBPRGKRZSA-N 1 2 344.440 2.364 50 30 EEEALO C=C(C)COc1ccc(C(=O)NC[C@@H](CC)[NH+]2CCOCC2)cc1 ZINC000055224704 518613268 /nfs/dbraw/zinc/61/32/68/518613268.db2.gz ABXKUEIUPHISRR-QGZVFWFLSA-N 1 2 332.444 2.482 50 30 EEEALO COc1ccc(NC(=O)ONC(=[NH2+])[C@H]2COc3ccccc3O2)cc1 ZINC000004361894 524580994 /nfs/dbraw/zinc/58/09/94/524580994.db2.gz SMSXEIINTFMKSW-OAHLLOKOSA-N 1 2 343.339 2.356 50 30 EEEALO Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2cccc[nH+]2)CC1 ZINC000003116852 462611479 /nfs/dbraw/zinc/61/14/79/462611479.db2.gz RFGHURDMUJCLHK-UHFFFAOYSA-N 1 2 336.321 2.032 50 30 EEEALO CCc1cc(N2CC[NH+](Cc3ccccc3C#N)CC2)n2nccc2n1 ZINC000072418302 216206058 /nfs/dbraw/zinc/20/60/58/216206058.db2.gz NMNPGYQENASYCH-UHFFFAOYSA-N 1 2 346.438 2.486 50 30 EEEALO CCn1cc[nH+]c1[C@@H]1CCCN(S(=O)(=O)c2ccccc2C#N)C1 ZINC000091645753 218038913 /nfs/dbraw/zinc/03/89/13/218038913.db2.gz MBJXLJYJONMEKA-OAHLLOKOSA-N 1 2 344.440 2.343 50 30 EEEALO CCOC(=O)C1CC[NH+]([C@@H](C)C(=O)Nc2cccc(C#N)c2)CC1 ZINC000007386336 462733688 /nfs/dbraw/zinc/73/36/88/462733688.db2.gz DZBOBVWYQFRUEW-ZDUSSCGKSA-N 1 2 329.400 2.160 50 30 EEEALO N#Cc1ccc(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)cc1 ZINC000014140077 462913417 /nfs/dbraw/zinc/91/34/17/462913417.db2.gz HRLKGJVLDCASBR-IBGZPJMESA-N 1 2 335.407 2.189 50 30 EEEALO N#Cc1ccc(C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1 ZINC000014140077 462913420 /nfs/dbraw/zinc/91/34/20/462913420.db2.gz HRLKGJVLDCASBR-IBGZPJMESA-N 1 2 335.407 2.189 50 30 EEEALO COc1ccc(/C=[NH+]/CCNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000100354494 219097677 /nfs/dbraw/zinc/09/76/77/219097677.db2.gz GTRHPJHTRDHJEV-QGOAFFKASA-N 1 2 332.425 2.401 50 30 EEEALO N#Cc1cccnc1N1CC[NH+](Cc2cc(-c3cccnc3)no2)CC1 ZINC000244874485 243094583 /nfs/dbraw/zinc/09/45/83/243094583.db2.gz XCDHYNOAIIKEHP-UHFFFAOYSA-N 1 2 346.394 2.325 50 30 EEEALO N#Cc1ccc(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000055566643 132196528 /nfs/dbraw/zinc/19/65/28/132196528.db2.gz OGUMGFWNXDAFFE-UHFFFAOYSA-N 1 2 338.386 2.458 50 30 EEEALO N#Cc1cccc(C(=O)NC[C@@H](c2ccccc2)[NH+]2CCOCC2)c1 ZINC000012900162 462874272 /nfs/dbraw/zinc/87/42/72/462874272.db2.gz BWTXXYIPVWBVMB-IBGZPJMESA-N 1 2 335.407 2.362 50 30 EEEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)N[C@@H]1CCOc2c(OC)cc(C)cc21 ZINC000072230290 463484289 /nfs/dbraw/zinc/48/42/89/463484289.db2.gz ZHORKMYGWPHGNY-IAGOWNOFSA-N 1 2 342.439 2.431 50 30 EEEALO C#CC[N@@H+]1CCCC[C@@H]1C(=O)N[C@@H]1CCOc2c(OC)cc(C)cc21 ZINC000072230290 463484297 /nfs/dbraw/zinc/48/42/97/463484297.db2.gz ZHORKMYGWPHGNY-IAGOWNOFSA-N 1 2 342.439 2.431 50 30 EEEALO COc1cc(OC)cc(C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)c1 ZINC000013957759 522859600 /nfs/dbraw/zinc/85/96/00/522859600.db2.gz UOPBXTIIOTVBBJ-UHFFFAOYSA-N 1 2 345.311 2.089 50 30 EEEALO CC1(C)Cc2ccccc2C(Nc2ccc(S(N)(=O)=O)cc2)=[NH+]1 ZINC000018229989 539328720 /nfs/dbraw/zinc/32/87/20/539328720.db2.gz CNLBZZDJOFNELQ-UHFFFAOYSA-N 1 2 329.425 2.337 50 30 EEEALO Cc1ccccc1OCC(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000008576310 462789231 /nfs/dbraw/zinc/78/92/31/462789231.db2.gz RSKOXSUGVDATQN-UHFFFAOYSA-N 1 2 329.312 2.146 50 30 EEEALO C=C(C)COc1ccccc1C(=O)N(C)C[C@H](C)[NH+]1CCOCC1 ZINC000055054401 258014908 /nfs/dbraw/zinc/01/49/08/258014908.db2.gz LMELDZHWTFNCOI-INIZCTEOSA-N 1 2 332.444 2.434 50 30 EEEALO C=CCN1C(SCc2cccc(F)c2)=[NH+][C@H]2CS(=O)(=O)C[C@H]21 ZINC000009306514 258017876 /nfs/dbraw/zinc/01/78/76/258017876.db2.gz NBJYMRWDIZKRDC-UONOGXRCSA-N 1 2 340.445 2.082 50 30 EEEALO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCN(c2ccccn2)CC1 ZINC000033040249 463409515 /nfs/dbraw/zinc/40/95/15/463409515.db2.gz FIZGIIHAQQLSTG-HNNXBMFYSA-N 1 2 335.411 2.102 50 30 EEEALO Cc1ccc(OCC(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc1C ZINC000013957038 525398403 /nfs/dbraw/zinc/39/84/03/525398403.db2.gz QOKRSBPFECUOJN-UHFFFAOYSA-N 1 2 343.339 2.454 50 30 EEEALO COc1cccc(/C=[NH+]/CCNS(=O)(=O)c2ccc(C)cc2)c1 ZINC000004681947 525770987 /nfs/dbraw/zinc/77/09/87/525770987.db2.gz OOMCXZNIBPNOJP-QGOAFFKASA-N 1 2 332.425 2.401 50 30 EEEALO Cc1nnc(NC[C@H](c2ccccc2)[NH+]2CCOCC2)c(C#N)c1C ZINC000029526064 463260659 /nfs/dbraw/zinc/26/06/59/463260659.db2.gz QWTNGLAETXHGGP-GOSISDBHSA-N 1 2 337.427 2.451 50 30 EEEALO N#Cc1ccc(C(=O)NCC[N@@H+]2CCO[C@H](c3ccccc3)C2)cc1 ZINC000023127756 212352548 /nfs/dbraw/zinc/35/25/48/212352548.db2.gz OHDWDTCFYVXWKI-IBGZPJMESA-N 1 2 335.407 2.362 50 30 EEEALO N#Cc1ccc(C(=O)NCC[N@H+]2CCO[C@H](c3ccccc3)C2)cc1 ZINC000023127756 212352551 /nfs/dbraw/zinc/35/25/51/212352551.db2.gz OHDWDTCFYVXWKI-IBGZPJMESA-N 1 2 335.407 2.362 50 30 EEEALO N#Cc1cccc(S(=O)(=O)NCc2cc[nH+]c(N3CCCC3)c2)c1 ZINC000029394199 264026015 /nfs/dbraw/zinc/02/60/15/264026015.db2.gz IPTPKCKJODEGPG-UHFFFAOYSA-N 1 2 342.424 2.032 50 30 EEEALO Cc1cc(C[NH+]2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)on1 ZINC000028743498 280478387 /nfs/dbraw/zinc/47/83/87/280478387.db2.gz ABLVLDFPHCDLIM-UHFFFAOYSA-N 1 2 327.344 2.085 50 30 EEEALO COCCn1cc[nH+]c1[C@@H]1CCCN(C(=O)c2ccccc2C#N)C1 ZINC000095519292 463102204 /nfs/dbraw/zinc/10/22/04/463102204.db2.gz RVXXUQREVXHKKT-MRXNPFEDSA-N 1 2 338.411 2.421 50 30 EEEALO N#Cc1ccc(OCC[NH+]2CCN(C(=O)C3CCCC3)CC2)cc1 ZINC000029662014 463268226 /nfs/dbraw/zinc/26/82/26/463268226.db2.gz NISUJCOBFKHJPP-UHFFFAOYSA-N 1 2 327.428 2.271 50 30 EEEALO COc1cccc(O[C@@H](C)c2ccnc3nc(/[NH+]=C/N(C)C)nn32)c1 ZINC000100912177 463375859 /nfs/dbraw/zinc/37/58/59/463375859.db2.gz NMLNEGBYAUUKFJ-MKFNJMOCSA-N 1 2 340.387 2.494 50 30 EEEALO COc1cc2c(cc1OC)[C@@]13C[C@H](OC)C=C[C@@]14O[C@H]4C[N@@H+]3CCC2 ZINC000015217671 560229398 /nfs/dbraw/zinc/22/93/98/560229398.db2.gz JCKPCZAYDZJZIL-DPZWOIPNSA-N 1 2 343.423 2.273 50 30 biogenic,in-vitro EEEALO COc1cc2c(cc1OC)[C@@]13C[C@H](OC)C=C[C@@]14O[C@H]4C[N@H+]3CCC2 ZINC000015217671 560229400 /nfs/dbraw/zinc/22/94/00/560229400.db2.gz JCKPCZAYDZJZIL-DPZWOIPNSA-N 1 2 343.423 2.273 50 30 biogenic,in-vitro EEEALO CCOC(=O)c1nnsc1NC=[NH+]c1ccc(NC(C)=O)cc1 ZINC000004477824 210197886 /nfs/dbraw/zinc/19/78/86/210197886.db2.gz MHRDLTTWAAOQRM-UHFFFAOYSA-N 1 2 333.373 2.445 50 30 EEEALO C[N@@H+]1CCN(S(=O)(=O)c2cccc(C#N)c2)[C@H](c2ccccc2)C1 ZINC000035288742 213018539 /nfs/dbraw/zinc/01/85/39/213018539.db2.gz CQLRKHPRACPSLN-SFHVURJKSA-N 1 2 341.436 2.236 50 30 EEEALO C[N@H+]1CCN(S(=O)(=O)c2cccc(C#N)c2)[C@H](c2ccccc2)C1 ZINC000035288742 213018540 /nfs/dbraw/zinc/01/85/40/213018540.db2.gz CQLRKHPRACPSLN-SFHVURJKSA-N 1 2 341.436 2.236 50 30 EEEALO Cc1oc(NC(=O)C[N@H+]2CCC[C@@H](c3ccnn3C)C2)c(C#N)c1C ZINC000072270567 216093051 /nfs/dbraw/zinc/09/30/51/216093051.db2.gz KTARVILKNMLDLM-CQSZACIVSA-N 1 2 341.415 2.320 50 30 EEEALO Cc1oc(NC(=O)C[N@@H+]2CCC[C@@H](c3ccnn3C)C2)c(C#N)c1C ZINC000072270567 216093054 /nfs/dbraw/zinc/09/30/54/216093054.db2.gz KTARVILKNMLDLM-CQSZACIVSA-N 1 2 341.415 2.320 50 30 EEEALO C=CCOc1ccc(/C=C2/SC(N3CC[NH+](C)CC3)=NC2=O)cc1 ZINC000023109639 212348714 /nfs/dbraw/zinc/34/87/14/212348714.db2.gz ZIECMXUXRWOXML-DTQAZKPQSA-N 1 2 343.452 2.469 50 30 EEEALO N#Cc1cccc([C@@H]2c3[nH]c[nH+]c3CCN2Cc2cccnc2N)c1 ZINC000072422279 294967946 /nfs/dbraw/zinc/96/79/46/294967946.db2.gz XXBQHDCMSQPUAD-GOSISDBHSA-N 1 2 330.395 2.406 50 30 EEEALO CC(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000097495031 219029931 /nfs/dbraw/zinc/02/99/31/219029931.db2.gz OZZHCUJQRGBEEY-MRXNPFEDSA-N 1 2 325.368 2.258 50 30 biogenic EEEALO C[NH+]1CCN(c2ccc(-c3ccc(C#N)c(=O)[nH]3)cc2Cl)CC1 ZINC000071769240 463424476 /nfs/dbraw/zinc/42/44/76/463424476.db2.gz AFMMBHUVSRFQAC-UHFFFAOYSA-N 1 2 328.803 2.319 50 30 EEEALO COc1ccc(CCNC(=O)[C@@H](C)O[NH+]=C(N)c2ccccc2)cc1 ZINC000021700797 523965356 /nfs/dbraw/zinc/96/53/56/523965356.db2.gz IZYYRYSGIHAFCD-CQSZACIVSA-N 1 2 341.411 2.080 50 30 EEEALO N#Cc1cccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)c1 ZINC000021934912 212265731 /nfs/dbraw/zinc/26/57/31/212265731.db2.gz FSOKJOOHCDIXBU-UHFFFAOYSA-N 1 2 335.407 2.320 50 30 EEEALO C=CC[NH+](CC=C)CC(=O)Nc1sc2c(c1C(N)=O)CCCC2 ZINC000005214751 462649718 /nfs/dbraw/zinc/64/97/18/462649718.db2.gz YTAIUXJLYYZGDJ-UHFFFAOYSA-N 1 2 333.457 2.338 50 30 EEEALO N#Cc1cccc(C(=O)NC[C@H](c2ccccc2)[NH+]2CCOCC2)c1 ZINC000012900153 462874748 /nfs/dbraw/zinc/87/47/48/462874748.db2.gz BWTXXYIPVWBVMB-LJQANCHMSA-N 1 2 335.407 2.362 50 30 EEEALO CC(C)(C)NC(=O)CN1CCC[N@H+](Cc2cc(C#N)ccc2F)CC1 ZINC000025436317 463124596 /nfs/dbraw/zinc/12/45/96/463124596.db2.gz PJNPNAZEKSPWQH-UHFFFAOYSA-N 1 2 346.450 2.120 50 30 EEEALO CC(C)(C)NC(=O)CN1CCC[N@@H+](Cc2cc(C#N)ccc2F)CC1 ZINC000025436317 463124599 /nfs/dbraw/zinc/12/45/99/463124599.db2.gz PJNPNAZEKSPWQH-UHFFFAOYSA-N 1 2 346.450 2.120 50 30 EEEALO N#CC1(C(=O)N2C[C@H]3OCC[N@H+](Cc4ccccc4)[C@@H]3C2)CCCC1 ZINC000107362783 463568065 /nfs/dbraw/zinc/56/80/65/463568065.db2.gz UXINQEUBXGOEGU-QZTJIDSGSA-N 1 2 339.439 2.182 50 30 EEEALO N#CC1(C(=O)N2C[C@H]3OCC[N@@H+](Cc4ccccc4)[C@@H]3C2)CCCC1 ZINC000107362783 463568067 /nfs/dbraw/zinc/56/80/67/463568067.db2.gz UXINQEUBXGOEGU-QZTJIDSGSA-N 1 2 339.439 2.182 50 30 EEEALO Cc1ccc(C(=O)C2CC[NH+](CC(=O)NCCC#N)CC2)c(C)c1 ZINC000026643735 526033788 /nfs/dbraw/zinc/03/37/88/526033788.db2.gz VABMWXLZKSIQGF-UHFFFAOYSA-N 1 2 327.428 2.228 50 30 EEEALO O=S(=O)(NCC#CC[N@@H+]1CCc2ccccc2C1)c1cccs1 ZINC000075165078 462690208 /nfs/dbraw/zinc/69/02/08/462690208.db2.gz KPLIEIDDMKTXBG-UHFFFAOYSA-N 1 2 346.477 2.088 50 30 EEEALO O=S(=O)(NCC#CC[N@H+]1CCc2ccccc2C1)c1cccs1 ZINC000075165078 462690211 /nfs/dbraw/zinc/69/02/11/462690211.db2.gz KPLIEIDDMKTXBG-UHFFFAOYSA-N 1 2 346.477 2.088 50 30 EEEALO C[N@@H+]1CCc2c(C#N)c(N3CCCC3)nc(NC[C@@H]3CCCO3)c2C1 ZINC000013815063 462905083 /nfs/dbraw/zinc/90/50/83/462905083.db2.gz LHSWENZCBXDEPN-AWEZNQCLSA-N 1 2 341.459 2.132 50 30 EEEALO C[N@H+]1CCc2c(C#N)c(N3CCCC3)nc(NC[C@@H]3CCCO3)c2C1 ZINC000013815063 462905086 /nfs/dbraw/zinc/90/50/86/462905086.db2.gz LHSWENZCBXDEPN-AWEZNQCLSA-N 1 2 341.459 2.132 50 30 EEEALO C=CCN1CC[C@]2(C[N@@H+](Cc3ccc(C)o3)CCN2C)CCC1=O ZINC000091288948 462870409 /nfs/dbraw/zinc/87/04/09/462870409.db2.gz 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C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCC[N@@H+]1C(C)C ZINC000012075138 799757935 /nfs/dbraw/zinc/75/79/35/799757935.db2.gz PRSKOGAGBIZCRH-MRXNPFEDSA-N 1 2 333.476 2.099 50 30 EEEALO Cc1oc(NC(=O)C[N@H+]2CCC[C@H](c3ccnn3C)C2)c(C#N)c1C ZINC000072270566 202360015 /nfs/dbraw/zinc/36/00/15/202360015.db2.gz KTARVILKNMLDLM-AWEZNQCLSA-N 1 2 341.415 2.320 50 30 EEEALO Cc1oc(NC(=O)C[N@@H+]2CCC[C@H](c3ccnn3C)C2)c(C#N)c1C ZINC000072270566 202360017 /nfs/dbraw/zinc/36/00/17/202360017.db2.gz KTARVILKNMLDLM-AWEZNQCLSA-N 1 2 341.415 2.320 50 30 EEEALO C=CCn1ncc(C[NH+]2CCN(c3noc(C(C)C)n3)CC2)c1C ZINC000067975762 463075670 /nfs/dbraw/zinc/07/56/70/463075670.db2.gz BOPVSKTXZNCQHA-UHFFFAOYSA-N 1 2 330.436 2.206 50 30 EEEALO C=CC[NH+]1CCN(C(=O)Nc2ccc(C(=O)N(C)C)cc2C)CC1 ZINC000097179358 463341087 /nfs/dbraw/zinc/34/10/87/463341087.db2.gz KIMVMEBRAIKNMZ-UHFFFAOYSA-N 1 2 330.432 2.032 50 30 EEEALO Cc1cc(C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-] ZINC000013957036 524194007 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Cc1ccc(C#N)c(N2CCN(Cc3cn4ccccc4[nH+]3)CC2)n1 ZINC000127602921 462568375 /nfs/dbraw/zinc/56/83/75/462568375.db2.gz CJQOAOSIVOERDA-UHFFFAOYSA-N 1 2 332.411 2.232 50 30 EEEALO C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCC[N@H+]1C(C)C ZINC000012075135 799758525 /nfs/dbraw/zinc/75/85/25/799758525.db2.gz PRSKOGAGBIZCRH-INIZCTEOSA-N 1 2 333.476 2.099 50 30 EEEALO C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCC[N@@H+]1C(C)C ZINC000012075135 799758528 /nfs/dbraw/zinc/75/85/28/799758528.db2.gz PRSKOGAGBIZCRH-INIZCTEOSA-N 1 2 333.476 2.099 50 30 EEEALO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCOC)CC1 ZINC000012116472 211296520 /nfs/dbraw/zinc/29/65/20/211296520.db2.gz GFBOTBMUZGARMX-UHFFFAOYSA-N 1 2 342.443 2.201 50 30 EEEALO CC(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(F)c1 ZINC000005248941 462652497 /nfs/dbraw/zinc/65/24/97/462652497.db2.gz XJZPWOWBTUXLPV-MRXNPFEDSA-N 1 2 343.358 2.397 50 30 EEEALO C=CCOc1ccccc1/C=C1/SC(N2CC[NH+](C)CC2)=NC1=O ZINC000023109636 212348079 /nfs/dbraw/zinc/34/80/79/212348079.db2.gz 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2.478 50 30 EEEALO C=CC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3)C[C@@H](C)O ZINC000036208071 213077177 /nfs/dbraw/zinc/07/71/77/213077177.db2.gz QICUQWAEQZEUHI-NWDGAFQWSA-N 1 2 347.484 2.478 50 30 EEEALO N#Cc1cccc([C@H]2c3[nH]c[nH+]c3CCN2Cc2cccnc2N)c1 ZINC000072422280 216211546 /nfs/dbraw/zinc/21/15/46/216211546.db2.gz XXBQHDCMSQPUAD-SFHVURJKSA-N 1 2 330.395 2.406 50 30 EEEALO Cc1cccnc1CN1CC[NH+](Cc2ccc(C#CCO)s2)CC1 ZINC000216213087 241174986 /nfs/dbraw/zinc/17/49/86/241174986.db2.gz OLQNNVMUQMFTEO-UHFFFAOYSA-N 1 2 341.480 2.113 50 30 EEEALO Cc1cccnc1C[NH+]1CCN(Cc2ccc(C#CCO)s2)CC1 ZINC000216213087 241174989 /nfs/dbraw/zinc/17/49/89/241174989.db2.gz OLQNNVMUQMFTEO-UHFFFAOYSA-N 1 2 341.480 2.113 50 30 EEEALO N#Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020458928 212133019 /nfs/dbraw/zinc/13/30/19/212133019.db2.gz PIYJFVCWKRLZMC-UHFFFAOYSA-N 1 2 341.436 2.065 50 30 EEEALO C=CC[N@H+]1C[C@@H](NC(=O)c2cc(C(C)C)oc2C)C[C@H]1C(=O)NCC ZINC000096148835 463186540 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C=CC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3)C[C@H](C)O ZINC000104990781 463432470 /nfs/dbraw/zinc/43/24/70/463432470.db2.gz QICUQWAEQZEUHI-NEPJUHHUSA-N 1 2 347.484 2.478 50 30 EEEALO C=CC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3)C[C@H](C)O ZINC000104990781 463432475 /nfs/dbraw/zinc/43/24/75/463432475.db2.gz QICUQWAEQZEUHI-NEPJUHHUSA-N 1 2 347.484 2.478 50 30 EEEALO O=C(CN1CC[NH+](Cc2ccc(F)cc2)CC1)Nc1nncs1 ZINC000022923252 212334018 /nfs/dbraw/zinc/33/40/18/212334018.db2.gz TVRVNKPUYFSUFW-UHFFFAOYSA-N 1 2 335.408 2.083 50 30 EEEALO CCOc1ccc(-c2nc(C#N)c(NCC[NH+]3CCOCC3)o2)cc1 ZINC000020149954 212106644 /nfs/dbraw/zinc/10/66/44/212106644.db2.gz AFXNQOWUUVZFSY-UHFFFAOYSA-N 1 2 342.399 2.356 50 30 EEEALO CCOc1nnc(C[N@@H+]2CC[C@@H](CNc3ncccc3C#N)C2)s1 ZINC000065517672 462787209 /nfs/dbraw/zinc/78/72/09/462787209.db2.gz WNKFVIFRSUSQFW-LBPRGKRZSA-N 1 2 344.444 2.137 50 30 EEEALO CCOc1nnc(C[N@H+]2CC[C@@H](CNc3ncccc3C#N)C2)s1 ZINC000065517672 462787214 /nfs/dbraw/zinc/78/72/14/462787214.db2.gz WNKFVIFRSUSQFW-LBPRGKRZSA-N 1 2 344.444 2.137 50 30 EEEALO COc1ccccc1-c1nc(C#N)c(NCCC[NH+]2CCOCC2)o1 ZINC000020461177 212133529 /nfs/dbraw/zinc/13/35/29/212133529.db2.gz HRMCBISJBFNFHJ-UHFFFAOYSA-N 1 2 342.399 2.356 50 30 EEEALO Cc1nn(-c2cc[nH+]cc2)n(/N=C/c2c(O)ccc3ccccc32)c1=O ZINC000005570456 462662851 /nfs/dbraw/zinc/66/28/51/462662851.db2.gz OCVDSJBKLQXKDF-CIAFOILYSA-N 1 2 345.362 2.478 50 30 EEEALO C=CCn1cc(C[NH+]2CCN(c3ncc(Cl)cn3)CC2)c(C)n1 ZINC000065385687 462760717 /nfs/dbraw/zinc/76/07/17/462760717.db2.gz NVYIINPENGYDAU-UHFFFAOYSA-N 1 2 332.839 2.143 50 30 EEEALO N#Cc1nccnc1N1CC[NH+](Cc2ccccc2OC(F)F)CC1 ZINC000065386781 462762279 /nfs/dbraw/zinc/76/22/79/462762279.db2.gz MQABEMXTCHHSET-UHFFFAOYSA-N 1 2 345.353 2.272 50 30 EEEALO Cc1nnc(NC[C@@H](c2ccccc2)[NH+]2CCOCC2)c(C#N)c1C ZINC000029526066 463260684 /nfs/dbraw/zinc/26/06/84/463260684.db2.gz QWTNGLAETXHGGP-SFHVURJKSA-N 1 2 337.427 2.451 50 30 EEEALO N#CC1(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)CCCC1 ZINC000032080831 463363282 /nfs/dbraw/zinc/36/32/82/463363282.db2.gz LNTQKYSBMRUOGJ-UHFFFAOYSA-N 1 2 327.428 2.294 50 30 EEEALO C[C@H](C(=O)[C@@H](C#N)C(=O)NC1CCCC1)[N@@H+]1CCc2ccccc2C1 ZINC000101831579 463383063 /nfs/dbraw/zinc/38/30/63/463383063.db2.gz ZBZQSMAWLHGNEC-RDTXWAMCSA-N 1 2 339.439 2.201 50 30 EEEALO C=CCOc1ccccc1/C=C1\SC(N2CC[NH+](C)CC2)=NC1=O ZINC000020440819 519065245 /nfs/dbraw/zinc/06/52/45/519065245.db2.gz SOLXUYNSAWGCLX-SSZFMOIBSA-N 1 2 343.452 2.469 50 30 EEEALO C=CC[NH+]1CCN(C(=O)c2cc3cc(Cl)ccc3oc2=O)CC1 ZINC000055562761 214330189 /nfs/dbraw/zinc/33/01/89/214330189.db2.gz MULPMJMQHLEGRY-UHFFFAOYSA-N 1 2 332.787 2.390 50 30 EEEALO CN(C)C(=O)c1c[nH]nc1[C@H]1CCCC[N@@H+]1Cc1cc(C#N)n(C)c1 ZINC000685939812 539988766 /nfs/dbraw/zinc/98/87/66/539988766.db2.gz JVVCYEDNVXMEBQ-MRXNPFEDSA-N 1 2 340.431 2.049 50 30 EEEALO CN(C)C(=O)c1c[nH]nc1[C@H]1CCCC[N@H+]1Cc1cc(C#N)n(C)c1 ZINC000685939812 539988767 /nfs/dbraw/zinc/98/87/67/539988767.db2.gz JVVCYEDNVXMEBQ-MRXNPFEDSA-N 1 2 340.431 2.049 50 30 EEEALO CCCc1nc(C[N@@H+]2CC[C@H](CNc3ccc(C#N)cn3)C2)no1 ZINC000065512172 462784683 /nfs/dbraw/zinc/78/46/83/462784683.db2.gz PJHITGZJUGQDPR-CQSZACIVSA-N 1 2 326.404 2.223 50 30 EEEALO CCCc1nc(C[N@H+]2CC[C@H](CNc3ccc(C#N)cn3)C2)no1 ZINC000065512172 462784687 /nfs/dbraw/zinc/78/46/87/462784687.db2.gz PJHITGZJUGQDPR-CQSZACIVSA-N 1 2 326.404 2.223 50 30 EEEALO N#Cc1cccc(C(=O)N2C[C@@H]3[C@H](C2)OCC[N@@H+]3Cc2ccccc2)c1 ZINC000107362721 463567918 /nfs/dbraw/zinc/56/79/18/463567918.db2.gz DNJPJFPTOWEYCP-UXHICEINSA-N 1 2 347.418 2.284 50 30 EEEALO N#Cc1cccc(C(=O)N2C[C@@H]3[C@H](C2)OCC[N@H+]3Cc2ccccc2)c1 ZINC000107362721 463567923 /nfs/dbraw/zinc/56/79/23/463567923.db2.gz DNJPJFPTOWEYCP-UXHICEINSA-N 1 2 347.418 2.284 50 30 EEEALO N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](Oc3cc[nH+]cc3)C2)cc1 ZINC000575612230 468148831 /nfs/dbraw/zinc/14/88/31/468148831.db2.gz JWLYIPWDTOEQPF-MRXNPFEDSA-N 1 2 343.408 2.185 50 30 EEEALO COc1ccc(NC(=O)ONC(=[NH2+])[C@@H]2COc3ccccc3O2)cc1 ZINC000008567176 462789043 /nfs/dbraw/zinc/78/90/43/462789043.db2.gz SMSXEIINTFMKSW-HNNXBMFYSA-N 1 2 343.339 2.356 50 30 EEEALO CCCc1nc(C[N@@H+]2CC[C@@H](CNc3ncccc3C#N)C2)no1 ZINC000065531920 462790642 /nfs/dbraw/zinc/79/06/42/462790642.db2.gz IFMVZODJVYAZKB-ZDUSSCGKSA-N 1 2 326.404 2.223 50 30 EEEALO CCCc1nc(C[N@H+]2CC[C@@H](CNc3ncccc3C#N)C2)no1 ZINC000065531920 462790647 /nfs/dbraw/zinc/79/06/47/462790647.db2.gz IFMVZODJVYAZKB-ZDUSSCGKSA-N 1 2 326.404 2.223 50 30 EEEALO CCOC(=O)[C@H]1CCC[N@@H+]([C@H](C)C(=O)Nc2ccccc2C#N)C1 ZINC000104892450 463427546 /nfs/dbraw/zinc/42/75/46/463427546.db2.gz KQTUTKFAVZBPGR-HIFRSBDPSA-N 1 2 329.400 2.160 50 30 EEEALO CCOC(=O)[C@H]1CCC[N@H+]([C@H](C)C(=O)Nc2ccccc2C#N)C1 ZINC000104892450 463427550 /nfs/dbraw/zinc/42/75/50/463427550.db2.gz KQTUTKFAVZBPGR-HIFRSBDPSA-N 1 2 329.400 2.160 50 30 EEEALO Cc1ccc(OCC(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005092780 525397746 /nfs/dbraw/zinc/39/77/46/525397746.db2.gz SNMTYCDUNJWEFI-UHFFFAOYSA-N 1 2 329.312 2.146 50 30 EEEALO NC(=[NH+]OCC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1 ZINC000015572834 526805025 /nfs/dbraw/zinc/80/50/25/526805025.db2.gz APDZDPNUKOYDHZ-UHFFFAOYSA-N 1 2 347.758 2.344 50 30 EEEALO N#CCCn1ncc2c1nc[nH+]c2Nc1ccc(N2CCOCC2)cc1 ZINC000097200299 463346606 /nfs/dbraw/zinc/34/66/06/463346606.db2.gz WBVCDRVEMPHSAL-UHFFFAOYSA-N 1 2 349.398 2.320 50 30 EEEALO CSC(=[NH2+])NC(=NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000015660082 518173480 /nfs/dbraw/zinc/17/34/80/518173480.db2.gz BBKCSEXVLIEUBM-UHFFFAOYSA-N 1 2 333.438 2.500 50 30 EEEALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@@H](C)C(=O)Nc2ccccc2C#N)C1 ZINC000007436520 462735403 /nfs/dbraw/zinc/73/54/03/462735403.db2.gz KQTUTKFAVZBPGR-DZGCQCFKSA-N 1 2 329.400 2.160 50 30 EEEALO CCOC(=O)[C@@H]1CCC[N@H+]([C@@H](C)C(=O)Nc2ccccc2C#N)C1 ZINC000007436520 462735408 /nfs/dbraw/zinc/73/54/08/462735408.db2.gz KQTUTKFAVZBPGR-DZGCQCFKSA-N 1 2 329.400 2.160 50 30 EEEALO C[N@@H+]1CCc2c(sc(N=Cc3nc4ccccc4[nH]3)c2C(N)=O)C1 ZINC000252680087 464988191 /nfs/dbraw/zinc/98/81/91/464988191.db2.gz VRBGRBHWBBVTDH-UHFFFAOYSA-N 1 2 339.424 2.462 50 30 EEEALO C[N@H+]1CCc2c(sc(N=Cc3nc4ccccc4[nH]3)c2C(N)=O)C1 ZINC000252680087 464988196 /nfs/dbraw/zinc/98/81/96/464988196.db2.gz VRBGRBHWBBVTDH-UHFFFAOYSA-N 1 2 339.424 2.462 50 30 EEEALO C=CCOc1ccc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)cc1 ZINC000020358244 212122373 /nfs/dbraw/zinc/12/23/73/212122373.db2.gz ZIECMXUXRWOXML-SSZFMOIBSA-N 1 2 343.452 2.469 50 30 EEEALO N#CC1(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)CCCCC1 ZINC000035361672 132388909 /nfs/dbraw/zinc/38/89/09/132388909.db2.gz YAPPGKWYSXJMNY-UHFFFAOYSA-N 1 2 344.434 2.290 50 30 EEEALO Cc1cc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)on1 ZINC000028623493 463228919 /nfs/dbraw/zinc/22/89/19/463228919.db2.gz YHMPKOJDNYMZAQ-UHFFFAOYSA-N 1 2 327.344 2.085 50 30 EEEALO N#CCCn1ncc2c1nc[nH+]c2NC[C@@H]1COc2ccccc2C1 ZINC000097199904 463344294 /nfs/dbraw/zinc/34/42/94/463344294.db2.gz GECGETIMOPQVFC-CYBMUJFWSA-N 1 2 334.383 2.403 50 30 EEEALO CCOc1ccc(C(=O)ONC(=[NH2+])c2ccncc2)cc1OCC ZINC000005013459 520920618 /nfs/dbraw/zinc/92/06/18/520920618.db2.gz KBOLQLADCHOKPQ-UHFFFAOYSA-N 1 2 329.356 2.356 50 30 EEEALO C[N@@H+]1CCc2nc(NC(=O)COc3ccc(C#N)cc3)sc2C1 ZINC000023608088 277188651 /nfs/dbraw/zinc/18/86/51/277188651.db2.gz GOCLQSRVVHWQBF-UHFFFAOYSA-N 1 2 328.397 2.020 50 30 EEEALO C[N@H+]1CCc2nc(NC(=O)COc3ccc(C#N)cc3)sc2C1 ZINC000023608088 277188652 /nfs/dbraw/zinc/18/86/52/277188652.db2.gz GOCLQSRVVHWQBF-UHFFFAOYSA-N 1 2 328.397 2.020 50 30 EEEALO CCOc1nnc(C[N@@H+]2CC[C@H](CNc3ncccc3C#N)C2)s1 ZINC000065517669 462786714 /nfs/dbraw/zinc/78/67/14/462786714.db2.gz WNKFVIFRSUSQFW-GFCCVEGCSA-N 1 2 344.444 2.137 50 30 EEEALO CCOc1nnc(C[N@H+]2CC[C@H](CNc3ncccc3C#N)C2)s1 ZINC000065517669 462786717 /nfs/dbraw/zinc/78/67/17/462786717.db2.gz WNKFVIFRSUSQFW-GFCCVEGCSA-N 1 2 344.444 2.137 50 30 EEEALO COc1cc(/C=[NH+]/CCNS(=O)(=O)c2ccc(C)cc2)ccc1O ZINC000004185291 521984707 /nfs/dbraw/zinc/98/47/07/521984707.db2.gz DNUQQMSIHXYCLP-LDADJPATSA-N 1 2 348.424 2.107 50 30 EEEALO COc1ccc(C[NH+]2CCN(C[C@H](C#N)CCC#N)CC2)cc1F ZINC000025232574 524032163 /nfs/dbraw/zinc/03/21/63/524032163.db2.gz GUWPNLYTSVABPA-INIZCTEOSA-N 1 2 330.407 2.395 50 30 EEEALO C=CCN1C(SCc2cccc(F)c2)=[NH+][C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009306515 258017741 /nfs/dbraw/zinc/01/77/41/258017741.db2.gz NBJYMRWDIZKRDC-ZIAGYGMSSA-N 1 2 340.445 2.082 50 30 EEEALO Cc1nnc(N2CC[NH+](Cc3ccccc3F)CC2)c(C#N)c1C ZINC000029374163 264014142 /nfs/dbraw/zinc/01/41/42/264014142.db2.gz HKOUJOJMYPDNAK-UHFFFAOYSA-N 1 2 325.391 2.426 50 30 EEEALO Cc1c(N=C2NC(=[NH2+])c3ccccc32)c(=O)n(-c2ccccc2)n1C ZINC000003209769 280197845 /nfs/dbraw/zinc/19/78/45/280197845.db2.gz PENSLHPTRBJZHS-UHFFFAOYSA-N 1 2 331.379 2.282 50 30 EEEALO CN(C)c1ccc(/C=[NH+]/N(C)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000000084562 462541476 /nfs/dbraw/zinc/54/14/76/462541476.db2.gz TZEJUXVSLJJQGJ-LDADJPATSA-N 1 2 342.424 2.167 50 30 EEEALO C=C(C)CN(CC)C(=O)CCCn1nnnc1C[NH+]1CCC(C)CC1 ZINC000011934267 462841045 /nfs/dbraw/zinc/84/10/45/462841045.db2.gz ABTSXQVZFVUAKI-UHFFFAOYSA-N 1 2 348.495 2.110 50 30 EEEALO CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCC[N@@H+]1Cc1cc(C#N)n(C)c1 ZINC000685939811 539988883 /nfs/dbraw/zinc/98/88/83/539988883.db2.gz JVVCYEDNVXMEBQ-INIZCTEOSA-N 1 2 340.431 2.049 50 30 EEEALO CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCC[N@H+]1Cc1cc(C#N)n(C)c1 ZINC000685939811 539988886 /nfs/dbraw/zinc/98/88/86/539988886.db2.gz JVVCYEDNVXMEBQ-INIZCTEOSA-N 1 2 340.431 2.049 50 30 EEEALO C=CC[NH+]1CCN(C(=O)COc2cccc(Br)c2)CC1 ZINC000012343747 258017425 /nfs/dbraw/zinc/01/74/25/258017425.db2.gz CHOSVFJKHYLIFY-UHFFFAOYSA-N 1 2 339.233 2.158 50 30 EEEALO CC(C)(O)C#Cc1ccc(C(=O)NCCc2c[nH+]c3ccccn23)cc1 ZINC000065407929 462766670 /nfs/dbraw/zinc/76/66/70/462766670.db2.gz JSEXOOPZRZEWFW-UHFFFAOYSA-N 1 2 347.418 2.429 50 30 EEEALO COc1ccc(OC)c(C[NH+]2CCN(C[C@@H](C#N)CCC#N)CC2)c1 ZINC000032679741 463387057 /nfs/dbraw/zinc/38/70/57/463387057.db2.gz WZMAGUWKJVINEB-MRXNPFEDSA-N 1 2 342.443 2.265 50 30 EEEALO C[C@@H]1C[N@@H+](CC(=O)N2CCC(C#N)(c3ccccc3)CC2)C[C@H](C)O1 ZINC000299772347 465885774 /nfs/dbraw/zinc/88/57/74/465885774.db2.gz ZCTUJPWNBGCZGC-CALCHBBNSA-N 1 2 341.455 2.180 50 30 EEEALO C[C@@H]1C[N@H+](CC(=O)N2CCC(C#N)(c3ccccc3)CC2)C[C@H](C)O1 ZINC000299772347 465885782 /nfs/dbraw/zinc/88/57/82/465885782.db2.gz ZCTUJPWNBGCZGC-CALCHBBNSA-N 1 2 341.455 2.180 50 30 EEEALO N#Cc1ccc(C(=O)NCC[N@@H+]2CCO[C@@H](c3ccccc3)C2)cc1 ZINC000023127755 212352398 /nfs/dbraw/zinc/35/23/98/212352398.db2.gz OHDWDTCFYVXWKI-LJQANCHMSA-N 1 2 335.407 2.362 50 30 EEEALO N#Cc1ccc(C(=O)NCC[N@H+]2CCO[C@@H](c3ccccc3)C2)cc1 ZINC000023127755 212352401 /nfs/dbraw/zinc/35/24/01/212352401.db2.gz OHDWDTCFYVXWKI-LJQANCHMSA-N 1 2 335.407 2.362 50 30 EEEALO CC(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000097495032 219029750 /nfs/dbraw/zinc/02/97/50/219029750.db2.gz OZZHCUJQRGBEEY-INIZCTEOSA-N 1 2 325.368 2.258 50 30 biogenic EEEALO CCCCCNc1nc(NCCCO)c(C#N)c2c1C[N@H+](C)CC2 ZINC000005824844 440969992 /nfs/dbraw/zinc/96/99/92/440969992.db2.gz BTXROBZDLNQXQQ-UHFFFAOYSA-N 1 2 331.464 2.338 50 30 EEEALO CCCCCNc1nc(NCCCO)c(C#N)c2c1C[N@@H+](C)CC2 ZINC000005824844 440969998 /nfs/dbraw/zinc/96/99/98/440969998.db2.gz BTXROBZDLNQXQQ-UHFFFAOYSA-N 1 2 331.464 2.338 50 30 EEEALO Cc1[nH+]c[nH]c1CSCCNC(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000952975532 796119373 /nfs/dbraw/zinc/11/93/73/796119373.db2.gz YYHMLKQCRCOTJG-UHFFFAOYSA-N 1 2 347.440 2.097 50 30 EEEALO N#Cc1ccccc1C(=O)NCC[C@@H]1C[N@H+](Cc2ccco2)CCO1 ZINC000067841960 215226686 /nfs/dbraw/zinc/22/66/86/215226686.db2.gz MBHYAIQLGCZYQP-QGZVFWFLSA-N 1 2 339.395 2.172 50 30 EEEALO N#Cc1ccccc1C(=O)NCC[C@@H]1C[N@@H+](Cc2ccco2)CCO1 ZINC000067841960 215226690 /nfs/dbraw/zinc/22/66/90/215226690.db2.gz MBHYAIQLGCZYQP-QGZVFWFLSA-N 1 2 339.395 2.172 50 30 EEEALO C[N@@H+]1CCc2c(C#N)c(N3CCCC3)nc(NC[C@H]3CCCO3)c2C1 ZINC000013815067 462905193 /nfs/dbraw/zinc/90/51/93/462905193.db2.gz LHSWENZCBXDEPN-CQSZACIVSA-N 1 2 341.459 2.132 50 30 EEEALO C[N@H+]1CCc2c(C#N)c(N3CCCC3)nc(NC[C@H]3CCCO3)c2C1 ZINC000013815067 462905197 /nfs/dbraw/zinc/90/51/97/462905197.db2.gz LHSWENZCBXDEPN-CQSZACIVSA-N 1 2 341.459 2.132 50 30 EEEALO C[C@@H](C(=O)NC1(C#N)CCCCC1)[NH+]1CCC(c2ccn[nH]2)CC1 ZINC000058265341 463562123 /nfs/dbraw/zinc/56/21/23/463562123.db2.gz CBTFCQWWTDAXQN-AWEZNQCLSA-N 1 2 329.448 2.320 50 30 EEEALO C=CC[NH+]1CCN(C(=O)c2cc3cccc(OCC)c3oc2=O)CC1 ZINC000055059016 258014535 /nfs/dbraw/zinc/01/45/35/258014535.db2.gz RCMOAPGBXNKXCP-UHFFFAOYSA-N 1 2 342.395 2.136 50 30 EEEALO CCc1cccc(NC(=O)C[NH+]2CCN(c3ccc(C#N)cn3)CC2)c1 ZINC000060481836 292150277 /nfs/dbraw/zinc/15/02/77/292150277.db2.gz NMTHQTQDDHIYGV-UHFFFAOYSA-N 1 2 349.438 2.276 50 30 EEEALO N#Cc1ccc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000024573812 264024777 /nfs/dbraw/zinc/02/47/77/264024777.db2.gz XPFPWCQPCADDCE-LJQANCHMSA-N 1 2 335.407 2.362 50 30 EEEALO N#Cc1cccnc1N1CC[N@H+](Cc2ccccc2F)[C@H](CCO)C1 ZINC000106949981 463554282 /nfs/dbraw/zinc/55/42/82/463554282.db2.gz OPSKTIUBRWMQCL-QGZVFWFLSA-N 1 2 340.402 2.166 50 30 EEEALO N#Cc1cccnc1N1CC[N@@H+](Cc2ccccc2F)[C@H](CCO)C1 ZINC000106949981 463554288 /nfs/dbraw/zinc/55/42/88/463554288.db2.gz OPSKTIUBRWMQCL-QGZVFWFLSA-N 1 2 340.402 2.166 50 30 EEEALO N#Cc1nc(-c2cccc3ccccc32)oc1N1CC[NH+](CCO)CC1 ZINC000016742552 462990180 /nfs/dbraw/zinc/99/01/80/462990180.db2.gz VCWJFJJOKKKWKV-UHFFFAOYSA-N 1 2 348.406 2.481 50 30 EEEALO C=C(C)COc1ccc(C(=O)NC[C@H](CC)[NH+]2CCOCC2)cc1 ZINC000055224700 518613391 /nfs/dbraw/zinc/61/33/91/518613391.db2.gz ABXKUEIUPHISRR-KRWDZBQOSA-N 1 2 332.444 2.482 50 30 EEEALO C[N@@H+](CC(=O)Nc1cccc(C#N)c1)C[C@H]1COc2ccccc2O1 ZINC000016628784 462985120 /nfs/dbraw/zinc/98/51/20/462985120.db2.gz GRMATESWTRWWGG-INIZCTEOSA-N 1 2 337.379 2.269 50 30 EEEALO C[N@H+](CC(=O)Nc1cccc(C#N)c1)C[C@H]1COc2ccccc2O1 ZINC000016628784 462985126 /nfs/dbraw/zinc/98/51/26/462985126.db2.gz GRMATESWTRWWGG-INIZCTEOSA-N 1 2 337.379 2.269 50 30 EEEALO N#Cc1cnc(N2CC[NH+](Cc3c(F)cccc3Cl)CC2)cn1 ZINC000106462720 463516961 /nfs/dbraw/zinc/51/69/61/463516961.db2.gz FRVGIYXRPXONQA-UHFFFAOYSA-N 1 2 331.782 2.463 50 30 EEEALO C=C(C)COc1cccc(C[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)c1 ZINC000055405217 518619970 /nfs/dbraw/zinc/61/99/70/518619970.db2.gz BKECYANDABPJOH-LJQANCHMSA-N 1 2 344.455 2.465 50 30 EEEALO C=C(C)COc1cccc(C[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)c1 ZINC000055405215 518618540 /nfs/dbraw/zinc/61/85/40/518618540.db2.gz BKECYANDABPJOH-IBGZPJMESA-N 1 2 344.455 2.465 50 30 EEEALO C=CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)C2CCCC2)CC1 ZINC000036254737 518916662 /nfs/dbraw/zinc/91/66/62/518916662.db2.gz JJJFMHRFLFKFMC-GOSISDBHSA-N 1 2 347.503 2.182 50 30 EEEALO C=CCNC(=O)[C@H](C)[N@@H+]1CCCN(C(=O)c2ccc(CC)s2)CC1 ZINC001196437885 1284054065 /nfs/dbraw/zinc/05/40/65/1284054065.db2.gz IHIUVELLAPYTJV-AWEZNQCLSA-N 1 2 349.500 2.149 50 30 EEEALO C=CCNC(=O)[C@H](C)[N@H+]1CCCN(C(=O)c2ccc(CC)s2)CC1 ZINC001196437885 1284054072 /nfs/dbraw/zinc/05/40/72/1284054072.db2.gz IHIUVELLAPYTJV-AWEZNQCLSA-N 1 2 349.500 2.149 50 30 EEEALO C=CCNc1ccccc1C(=O)N1CC[NH+](CCOCCC)CC1 ZINC000055108537 214275409 /nfs/dbraw/zinc/27/54/09/214275409.db2.gz WDNFOMZGCACNAR-UHFFFAOYSA-N 1 2 331.460 2.469 50 30 EEEALO CN(CCc1ccccn1)c1[nH+]cccc1CNC(=O)C1(C#N)CC1 ZINC000067756295 529935745 /nfs/dbraw/zinc/93/57/45/529935745.db2.gz XDNQRYLYVRAIPV-UHFFFAOYSA-N 1 2 335.411 2.075 50 30 EEEALO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1Cc1ccc(-c2ccccc2C#N)cc1 ZINC000109760879 463649571 /nfs/dbraw/zinc/64/95/71/463649571.db2.gz GILXXRKIRBKCBX-MJGOQNOKSA-N 1 2 336.391 2.333 50 30 EEEALO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1Cc1ccc(-c2ccccc2C#N)cc1 ZINC000109760879 463649573 /nfs/dbraw/zinc/64/95/73/463649573.db2.gz GILXXRKIRBKCBX-MJGOQNOKSA-N 1 2 336.391 2.333 50 30 EEEALO N#Cc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000021959812 212265966 /nfs/dbraw/zinc/26/59/66/212265966.db2.gz ZURYVCLQVQAOTN-UHFFFAOYSA-N 1 2 347.418 2.451 50 30 EEEALO COc1ccc(-c2nc(C#N)c(NCCC[NH+]3CCOCC3)o2)cc1 ZINC000020133340 212104100 /nfs/dbraw/zinc/10/41/00/212104100.db2.gz VPOQOXJAOXLUEX-UHFFFAOYSA-N 1 2 342.399 2.356 50 30 aggregator EEEALO C[C@@H](Oc1ccccc1C#N)C(=O)Nc1nc2c(s1)C[N@H+](C)CC2 ZINC000029756503 463272412 /nfs/dbraw/zinc/27/24/12/463272412.db2.gz GXJLFCANDWFEKA-LLVKDONJSA-N 1 2 342.424 2.409 50 30 EEEALO C[C@@H](Oc1ccccc1C#N)C(=O)Nc1nc2c(s1)C[N@@H+](C)CC2 ZINC000029756503 463272417 /nfs/dbraw/zinc/27/24/17/463272417.db2.gz GXJLFCANDWFEKA-LLVKDONJSA-N 1 2 342.424 2.409 50 30 EEEALO C=C(C)C[NH+]1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1 ZINC000030769000 463311827 /nfs/dbraw/zinc/31/18/27/463311827.db2.gz WBAXZRMNDSSOQF-UHFFFAOYSA-N 1 2 334.416 2.046 50 30 EEEALO CC1(C)C[C@H](C[N@@H+]2CCN(c3ccccc3C#N)C(=O)C2)CCO1 ZINC000082137629 463518877 /nfs/dbraw/zinc/51/88/77/463518877.db2.gz CPTMEQULMYTALZ-OAHLLOKOSA-N 1 2 327.428 2.412 50 30 EEEALO CC1(C)C[C@H](C[N@H+]2CCN(c3ccccc3C#N)C(=O)C2)CCO1 ZINC000082137629 463518880 /nfs/dbraw/zinc/51/88/80/463518880.db2.gz CPTMEQULMYTALZ-OAHLLOKOSA-N 1 2 327.428 2.412 50 30 EEEALO CC(C)c1nnsc1C[NH+]1CCN(c2ncccc2C#N)CC1 ZINC000241081846 464449150 /nfs/dbraw/zinc/44/91/50/464449150.db2.gz YQZLICZOMJMMBD-UHFFFAOYSA-N 1 2 328.445 2.250 50 30 EEEALO CC(C)[N@@H+]1CCc2c(C#N)c(NCc3cccnc3)n3cnnc3c2C1 ZINC000020713829 202052754 /nfs/dbraw/zinc/05/27/54/202052754.db2.gz MQBVBHYBZATCAB-UHFFFAOYSA-N 1 2 347.426 2.375 50 30 EEEALO CC(C)[N@H+]1CCc2c(C#N)c(NCc3cccnc3)n3cnnc3c2C1 ZINC000020713829 202052755 /nfs/dbraw/zinc/05/27/55/202052755.db2.gz MQBVBHYBZATCAB-UHFFFAOYSA-N 1 2 347.426 2.375 50 30 EEEALO CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000018222878 463009272 /nfs/dbraw/zinc/00/92/72/463009272.db2.gz GTLOOFUDHJMZNT-UHFFFAOYSA-N 1 2 349.434 2.166 50 30 EEEALO C=CCN1C(SCc2cccc(F)c2)=[NH+][C@H]2CS(=O)(=O)C[C@@H]21 ZINC000013627299 258017239 /nfs/dbraw/zinc/01/72/39/258017239.db2.gz NBJYMRWDIZKRDC-KBPBESRZSA-N 1 2 340.445 2.082 50 30 EEEALO CC1(C)C[C@@H](C2(CCC#N)N3CC4(C)C[NH+]2CC(C)(C3)C4=O)CCO1 ZINC000019330052 212016633 /nfs/dbraw/zinc/01/66/33/212016633.db2.gz ZJCXUZCIRCPUPB-HFHZODOMSA-N 1 2 345.487 2.418 50 30 biogenic EEEALO C=CCN1C(=O)NC(=O)C(=C(CC)Nc2ccc([NH+](C)C)cc2)C1=O ZINC000009111446 211039816 /nfs/dbraw/zinc/03/98/16/211039816.db2.gz KYMWNKDHIXYIBT-CCEZHUSRSA-N 1 2 342.399 2.093 50 30 EEEALO CC(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1F ZINC000000273525 462552553 /nfs/dbraw/zinc/55/25/53/462552553.db2.gz HKBPHVNUCYIKRO-MRXNPFEDSA-N 1 2 343.358 2.397 50 30 EEEALO N#Cc1cccc(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)c1 ZINC000012901918 462875091 /nfs/dbraw/zinc/87/50/91/462875091.db2.gz ALWQXKQHRWTGOH-UHFFFAOYSA-N 1 2 335.407 2.395 50 30 EEEALO Cc1cccnc1CN1CC[NH+](Cc2cc(C#CCO)cs2)CC1 ZINC000828644614 800791482 /nfs/dbraw/zinc/79/14/82/800791482.db2.gz MDGNLKGATNOAKE-UHFFFAOYSA-N 1 2 341.480 2.113 50 30 EEEALO N#Cc1ccsc1NC(=O)CN1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000097200499 201383548 /nfs/dbraw/zinc/38/35/48/201383548.db2.gz IJVNJXWECZLJKB-ZDUSSCGKSA-N 1 2 341.440 2.387 50 30 EEEALO CC(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1 ZINC000000535242 462569338 /nfs/dbraw/zinc/56/93/38/462569338.db2.gz XBZWIIGDTOHFDK-MRXNPFEDSA-N 1 2 343.358 2.397 50 30 EEEALO C=CCN(CC#Cc1ccccc1)C(=O)c1cc2n(n1)CCC[N@@H+](C)C2 ZINC000065394187 462762347 /nfs/dbraw/zinc/76/23/47/462762347.db2.gz KMAZOBJHNMZHRL-UHFFFAOYSA-N 1 2 348.450 2.399 50 30 EEEALO C=CCN(CC#Cc1ccccc1)C(=O)c1cc2n(n1)CCC[N@H+](C)C2 ZINC000065394187 462762353 /nfs/dbraw/zinc/76/23/53/462762353.db2.gz KMAZOBJHNMZHRL-UHFFFAOYSA-N 1 2 348.450 2.399 50 30 EEEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)N[C@H]1CCOc2c(OC)cc(C)cc21 ZINC000072230289 463483781 /nfs/dbraw/zinc/48/37/81/463483781.db2.gz ZHORKMYGWPHGNY-DLBZAZTESA-N 1 2 342.439 2.431 50 30 EEEALO C#CC[N@@H+]1CCCC[C@@H]1C(=O)N[C@H]1CCOc2c(OC)cc(C)cc21 ZINC000072230289 463483786 /nfs/dbraw/zinc/48/37/86/463483786.db2.gz ZHORKMYGWPHGNY-DLBZAZTESA-N 1 2 342.439 2.431 50 30 EEEALO C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1C ZINC000011840556 518594478 /nfs/dbraw/zinc/59/44/78/518594478.db2.gz KKESQVXNRUBKOK-SFHVURJKSA-N 1 2 343.471 2.110 50 30 EEEALO C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1C ZINC000011840556 518594485 /nfs/dbraw/zinc/59/44/85/518594485.db2.gz KKESQVXNRUBKOK-SFHVURJKSA-N 1 2 343.471 2.110 50 30 EEEALO CCOC(=O)c1sc(N)c(C#N)c1CSc1nc(N)cc(C)[nH+]1 ZINC000022090124 202078796 /nfs/dbraw/zinc/07/87/96/202078796.db2.gz GIIVKNOVHCMSQS-UHFFFAOYSA-N 1 2 349.441 2.352 50 30 EEEALO O=C(NCC#CC[NH+]1CCOCC1)c1ccc(-c2ccccc2)cc1 ZINC000075164846 202377274 /nfs/dbraw/zinc/37/72/74/202377274.db2.gz FUSVVSYHULKZFH-UHFFFAOYSA-N 1 2 334.419 2.419 50 30 EEEALO C[N@@H+]1CCO[C@@H]([C@H](Nc2cnc(C#N)cn2)c2ccc(Cl)cc2)C1 ZINC000128752472 205161453 /nfs/dbraw/zinc/16/14/53/205161453.db2.gz IDSHYOSKGHINLZ-NVXWUHKLSA-N 1 2 343.818 2.485 50 30 EEEALO C[N@H+]1CCO[C@@H]([C@H](Nc2cnc(C#N)cn2)c2ccc(Cl)cc2)C1 ZINC000128752472 205161456 /nfs/dbraw/zinc/16/14/56/205161456.db2.gz IDSHYOSKGHINLZ-NVXWUHKLSA-N 1 2 343.818 2.485 50 30 EEEALO CC(=O)C1=C(O)C(=O)N(CCc2c[nH+]c[nH]2)[C@H]1c1cccc(F)c1 ZINC000004625906 462635097 /nfs/dbraw/zinc/63/50/97/462635097.db2.gz FKAMLHUDPPRLSO-HNNXBMFYSA-N 1 2 329.331 2.076 50 30 EEEALO CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c[nH+]2)[C@H]1c1cccc(F)c1 ZINC000004625906 462635100 /nfs/dbraw/zinc/63/51/00/462635100.db2.gz FKAMLHUDPPRLSO-HNNXBMFYSA-N 1 2 329.331 2.076 50 30 EEEALO O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1CC1 ZINC000012681077 462862495 /nfs/dbraw/zinc/86/24/95/462862495.db2.gz XOFVQGLFCYZMID-UHFFFAOYSA-N 1 2 328.338 2.341 50 30 EEEALO Cc1cccc2c(C)nc(NC3=[NH+]CN(Cc4cccnc4)CN3)nc12 ZINC000019324244 202004691 /nfs/dbraw/zinc/00/46/91/202004691.db2.gz MIYGABNUTZDYCS-UHFFFAOYSA-N 1 2 347.426 2.239 50 30 EEEALO C=C(C)COc1ccccc1C[NH+]1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000055107533 518621067 /nfs/dbraw/zinc/62/10/67/518621067.db2.gz VLEGXTOTDGWTHN-IBGZPJMESA-N 1 2 344.455 2.465 50 30 EEEALO N#CCCn1ncc2c1nc[nH+]c2NC[C@H]1COc2ccccc2C1 ZINC000097199905 201382609 /nfs/dbraw/zinc/38/26/09/201382609.db2.gz GECGETIMOPQVFC-ZDUSSCGKSA-N 1 2 334.383 2.403 50 30 EEEALO C=CCN1C(=O)NC(=O)C(=CNc2ccc([NH+](CC)CC)cc2)C1=O ZINC000002304925 462591093 /nfs/dbraw/zinc/59/10/93/462591093.db2.gz KBAMZXYDOOJVHU-NTCAYCPXSA-N 1 2 342.399 2.093 50 30 EEEALO N#Cc1ccc(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)cc1 ZINC000014140076 462913680 /nfs/dbraw/zinc/91/36/80/462913680.db2.gz HRLKGJVLDCASBR-LJQANCHMSA-N 1 2 335.407 2.189 50 30 EEEALO N#Cc1ccc(C(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1 ZINC000014140076 462913685 /nfs/dbraw/zinc/91/36/85/462913685.db2.gz HRLKGJVLDCASBR-LJQANCHMSA-N 1 2 335.407 2.189 50 30 EEEALO C[N@@H+](CC(=O)Nc1sccc1C#N)C[C@@H]1COc2ccccc2O1 ZINC000016629207 462984636 /nfs/dbraw/zinc/98/46/36/462984636.db2.gz OXJZZWXYRYEFES-CYBMUJFWSA-N 1 2 343.408 2.330 50 30 EEEALO C[N@H+](CC(=O)Nc1sccc1C#N)C[C@@H]1COc2ccccc2O1 ZINC000016629207 462984641 /nfs/dbraw/zinc/98/46/41/462984641.db2.gz OXJZZWXYRYEFES-CYBMUJFWSA-N 1 2 343.408 2.330 50 30 EEEALO C[C@](C#N)(NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1)C1CC1 ZINC000034868291 525135711 /nfs/dbraw/zinc/13/57/11/525135711.db2.gz HHRKKTNZAXXJOS-GOSISDBHSA-N 1 2 346.862 2.270 50 30 EEEALO CC(=O)C1=C(O)C(=O)N(CCc2c[nH+]c[nH]2)[C@@H]1c1cccc(F)c1 ZINC000004625905 210235717 /nfs/dbraw/zinc/23/57/17/210235717.db2.gz FKAMLHUDPPRLSO-OAHLLOKOSA-N 1 2 329.331 2.076 50 30 EEEALO CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c[nH+]2)[C@@H]1c1cccc(F)c1 ZINC000004625905 210235719 /nfs/dbraw/zinc/23/57/19/210235719.db2.gz FKAMLHUDPPRLSO-OAHLLOKOSA-N 1 2 329.331 2.076 50 30 EEEALO CC1(C)C[C@H](C2(CCC#N)N3CC4(C)C[NH+]2CC(C)(C3)C4=O)CCO1 ZINC000019330049 212017218 /nfs/dbraw/zinc/01/72/18/212017218.db2.gz ZJCXUZCIRCPUPB-QJYZWNGJSA-N 1 2 345.487 2.418 50 30 biogenic EEEALO C[N@@H+]1CCN(S(=O)(=O)c2ccccc2C#N)[C@@H](c2ccccc2)C1 ZINC000013113424 290052799 /nfs/dbraw/zinc/05/27/99/290052799.db2.gz HKAFZJHBXSYNKH-QGZVFWFLSA-N 1 2 341.436 2.236 50 30 EEEALO C[N@H+]1CCN(S(=O)(=O)c2ccccc2C#N)[C@@H](c2ccccc2)C1 ZINC000013113424 290052801 /nfs/dbraw/zinc/05/28/01/290052801.db2.gz HKAFZJHBXSYNKH-QGZVFWFLSA-N 1 2 341.436 2.236 50 30 EEEALO CC(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(F)cc1 ZINC000000535241 462568735 /nfs/dbraw/zinc/56/87/35/462568735.db2.gz XBZWIIGDTOHFDK-INIZCTEOSA-N 1 2 343.358 2.397 50 30 EEEALO C=CC[NH+]1CCN(C(=O)c2n[nH]nc2Nc2ccc(Cl)cc2)CC1 ZINC000067284368 462988224 /nfs/dbraw/zinc/98/82/24/462988224.db2.gz OZXSUGJANKVJKE-UHFFFAOYSA-N 1 2 346.822 2.146 50 30 EEEALO C=CC[NH+]1CCN(C(=O)c2[nH]nnc2Nc2ccc(Cl)cc2)CC1 ZINC000067284368 462988229 /nfs/dbraw/zinc/98/82/29/462988229.db2.gz OZXSUGJANKVJKE-UHFFFAOYSA-N 1 2 346.822 2.146 50 30 EEEALO N#Cc1ccc(C=C2NC(=S)N(CCCn3cc[nH+]c3)C2=O)cc1 ZINC000017440259 463000316 /nfs/dbraw/zinc/00/03/16/463000316.db2.gz HFGGCZHJOIVDRT-GDNBJRDFSA-N 1 2 337.408 2.314 50 30 EEEALO N#Cc1cccnc1N1CC[N@H+](Cc2ccccc2F)[C@@H](CCO)C1 ZINC000072408814 216199037 /nfs/dbraw/zinc/19/90/37/216199037.db2.gz 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ZINC000013957765 523913157 /nfs/dbraw/zinc/91/31/57/523913157.db2.gz NKVZFDLVJBOVQI-UHFFFAOYSA-N 1 2 329.312 2.010 50 30 EEEALO C[N@@H+]1CCO[C@H]([C@H](Nc2cnc(C#N)cn2)c2ccc(Cl)cc2)C1 ZINC000128752248 462668604 /nfs/dbraw/zinc/66/86/04/462668604.db2.gz IDSHYOSKGHINLZ-DOTOQJQBSA-N 1 2 343.818 2.485 50 30 EEEALO C[N@H+]1CCO[C@H]([C@H](Nc2cnc(C#N)cn2)c2ccc(Cl)cc2)C1 ZINC000128752248 462668606 /nfs/dbraw/zinc/66/86/06/462668606.db2.gz IDSHYOSKGHINLZ-DOTOQJQBSA-N 1 2 343.818 2.485 50 30 EEEALO COc1cccc(O[C@H](C)c2ccnc3nc(/[NH+]=C/N(C)C)nn32)c1 ZINC000100912179 219111142 /nfs/dbraw/zinc/11/11/42/219111142.db2.gz NMLNEGBYAUUKFJ-ZGXHQARYSA-N 1 2 340.387 2.494 50 30 EEEALO N#Cc1ccc(Nc2ccc(N3CCOCC3)[nH+]c2)c([N+](=O)[O-])c1 ZINC000022136317 212279237 /nfs/dbraw/zinc/27/92/37/212279237.db2.gz MJNSBZSUQHJSMU-UHFFFAOYSA-N 1 2 325.328 2.442 50 30 EEEALO N#CCCn1ncc2c1nc[nH+]c2N1CCO[C@@H](c2ccccc2)C1 ZINC000097199916 463343949 /nfs/dbraw/zinc/34/39/49/463343949.db2.gz CGXKOSYWAFIGIJ-MRXNPFEDSA-N 1 2 334.383 2.318 50 30 EEEALO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCO[C@@H](c2nccs2)C1 ZINC000097203722 463348859 /nfs/dbraw/zinc/34/88/59/463348859.db2.gz JAXHCMCRASIZRL-GFCCVEGCSA-N 1 2 348.453 2.478 50 30 EEEALO N#Cc1ccsc1NC(=O)CC[N@H+]1CCO[C@@H](c2nccs2)C1 ZINC000097203722 463348867 /nfs/dbraw/zinc/34/88/67/463348867.db2.gz JAXHCMCRASIZRL-GFCCVEGCSA-N 1 2 348.453 2.478 50 30 EEEALO O=C1CC(c2ccc(F)cc2)CC(=O)C1=CNCCc1c[nH]c[nH+]1 ZINC000100432718 219099435 /nfs/dbraw/zinc/09/94/35/219099435.db2.gz BLTGXTUPQNDBHV-UHFFFAOYSA-N 1 2 327.359 2.281 50 30 EEEALO O=C1CC(c2ccc(F)cc2)CC(=O)C1=CNCCc1c[nH+]c[nH]1 ZINC000100432718 219099437 /nfs/dbraw/zinc/09/94/37/219099437.db2.gz BLTGXTUPQNDBHV-UHFFFAOYSA-N 1 2 327.359 2.281 50 30 EEEALO Cc1nn(C)cc1-c1c(C#N)c(N)nc2c1C[N@H+](Cc1ccco1)CC2 ZINC000072135205 216023830 /nfs/dbraw/zinc/02/38/30/216023830.db2.gz SFRPFJCEQSFDKN-UHFFFAOYSA-N 1 2 348.410 2.396 50 30 EEEALO Cc1nn(C)cc1-c1c(C#N)c(N)nc2c1C[N@@H+](Cc1ccco1)CC2 ZINC000072135205 216023831 /nfs/dbraw/zinc/02/38/31/216023831.db2.gz SFRPFJCEQSFDKN-UHFFFAOYSA-N 1 2 348.410 2.396 50 30 EEEALO CC1(C)CCC[C@](C)(C#CC[NH+]2CCN(c3ncccn3)CC2)O1 ZINC000012402425 211369694 /nfs/dbraw/zinc/36/96/94/211369694.db2.gz RKPPJZDPWBMYNC-LJQANCHMSA-N 1 2 328.460 2.340 50 30 EEEALO C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1C ZINC000011840558 518593052 /nfs/dbraw/zinc/59/30/52/518593052.db2.gz KKESQVXNRUBKOK-GOSISDBHSA-N 1 2 343.471 2.110 50 30 EEEALO C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1C ZINC000011840558 518593058 /nfs/dbraw/zinc/59/30/58/518593058.db2.gz KKESQVXNRUBKOK-GOSISDBHSA-N 1 2 343.471 2.110 50 30 EEEALO C=CC[N@H+]1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2C)C1 ZINC000014537977 1225734191 /nfs/dbraw/zinc/73/41/91/1225734191.db2.gz IRHPFYNVBDCLSK-UHFFFAOYSA-N 1 2 336.439 2.163 50 30 EEEALO C=CC[N@@H+]1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2C)C1 ZINC000014537977 1225734194 /nfs/dbraw/zinc/73/41/94/1225734194.db2.gz IRHPFYNVBDCLSK-UHFFFAOYSA-N 1 2 336.439 2.163 50 30 EEEALO Cc1cccn2c(CNC(=O)c3ccc(C#CC(C)(C)O)o3)c[nH+]c12 ZINC000065461677 462774717 /nfs/dbraw/zinc/77/47/17/462774717.db2.gz OJTKSXBMVMBUPO-UHFFFAOYSA-N 1 2 337.379 2.288 50 30 EEEALO C[C@H](Oc1ccccc1C#N)C(=O)Nc1nc2c(s1)C[N@H+](C)CC2 ZINC000029756504 463272894 /nfs/dbraw/zinc/27/28/94/463272894.db2.gz GXJLFCANDWFEKA-NSHDSACASA-N 1 2 342.424 2.409 50 30 EEEALO C[C@H](Oc1ccccc1C#N)C(=O)Nc1nc2c(s1)C[N@@H+](C)CC2 ZINC000029756504 463272898 /nfs/dbraw/zinc/27/28/98/463272898.db2.gz GXJLFCANDWFEKA-NSHDSACASA-N 1 2 342.424 2.409 50 30 EEEALO C=CC[NH+]1CCN(C(=O)COc2ccc(Br)cc2)CC1 ZINC000020160902 518861850 /nfs/dbraw/zinc/86/18/50/518861850.db2.gz WAPVNQJDXMIBHH-UHFFFAOYSA-N 1 2 339.233 2.158 50 30 EEEALO [NH2+]=C(CN1CCCC1=O)NOC(=O)c1ccc(Cl)c(Cl)c1 ZINC000004171170 526813310 /nfs/dbraw/zinc/81/33/10/526813310.db2.gz YDXNYZQMOMQANF-UHFFFAOYSA-N 1 2 330.171 2.045 50 30 EEEALO C[C@@H](O)CNc1[nH+]c2ccccc2n1CC(=O)Nc1cccc(C#N)c1 ZINC000012525328 211398503 /nfs/dbraw/zinc/39/85/03/211398503.db2.gz OPFYWJKUFAIKQQ-CYBMUJFWSA-N 1 2 349.394 2.339 50 30 EEEALO N#CCCn1ncc2c1nc[nH+]c2N1CCO[C@H](c2ccccc2)C1 ZINC000097199915 463344354 /nfs/dbraw/zinc/34/43/54/463344354.db2.gz CGXKOSYWAFIGIJ-INIZCTEOSA-N 1 2 334.383 2.318 50 30 EEEALO CCc1nn(C)c(Cl)c1C[NH+]1CCN(c2ccc(C#N)cn2)CC1 ZINC000222401935 464130597 /nfs/dbraw/zinc/13/05/97/464130597.db2.gz BPKFKQIPXBSSTK-UHFFFAOYSA-N 1 2 344.850 2.225 50 30 EEEALO N#Cc1ccc(NCc2ccc(N3CCOCC3)[nH+]c2)c([N+](=O)[O-])c1 ZINC000012824204 462871530 /nfs/dbraw/zinc/87/15/30/462871530.db2.gz RYCYMNLJYJGTPS-UHFFFAOYSA-N 1 2 339.355 2.310 50 30 EEEALO Cc1oc(NC(=O)C[N@@H+]2CCC[C@H](c3cc[nH]n3)C2)c(C#N)c1C ZINC000072270656 216092679 /nfs/dbraw/zinc/09/26/79/216092679.db2.gz BKCALXKWRZMMSJ-ZDUSSCGKSA-N 1 2 327.388 2.309 50 30 EEEALO Cc1oc(NC(=O)C[N@H+]2CCC[C@H](c3cc[nH]n3)C2)c(C#N)c1C ZINC000072270656 216092680 /nfs/dbraw/zinc/09/26/80/216092680.db2.gz BKCALXKWRZMMSJ-ZDUSSCGKSA-N 1 2 327.388 2.309 50 30 EEEALO Cc1nc(CC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cs1 ZINC000023436961 212376425 /nfs/dbraw/zinc/37/64/25/212376425.db2.gz CCGQCKGROALJRC-UHFFFAOYSA-N 1 2 340.452 2.210 50 30 EEEALO C=CC[NH+]1CCN(C(=O)c2[nH]nnc2Nc2ccc(CC)cc2)CC1 ZINC000067284256 462988122 /nfs/dbraw/zinc/98/81/22/462988122.db2.gz SGUNSDNTCQIAGR-UHFFFAOYSA-N 1 2 340.431 2.055 50 30 EEEALO C=CC[NH+]1CCN(C(=O)c2n[nH]nc2Nc2ccc(CC)cc2)CC1 ZINC000067284256 462988127 /nfs/dbraw/zinc/98/81/27/462988127.db2.gz SGUNSDNTCQIAGR-UHFFFAOYSA-N 1 2 340.431 2.055 50 30 EEEALO CC(C)c1nc(CN2CCC[N@H+](C[C@@H](C#N)CCC#N)CC2)no1 ZINC000106785602 219693092 /nfs/dbraw/zinc/69/30/92/219693092.db2.gz OYVCWADCVFQUSC-OAHLLOKOSA-N 1 2 330.436 2.144 50 30 EEEALO CC(C)c1nc(CN2CCC[N@@H+](C[C@@H](C#N)CCC#N)CC2)no1 ZINC000106785602 219693094 /nfs/dbraw/zinc/69/30/94/219693094.db2.gz OYVCWADCVFQUSC-OAHLLOKOSA-N 1 2 330.436 2.144 50 30 EEEALO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2)CC1 ZINC000009470254 462803653 /nfs/dbraw/zinc/80/36/53/462803653.db2.gz FWXQHJDHTPKWGC-LPHOPBHVSA-N 1 2 328.460 2.252 50 30 EEEALO CCCCCNc1nc(N2CCOCC2)c(C#N)c2c1C[N@H+](C)CC2 ZINC000013510040 462894562 /nfs/dbraw/zinc/89/45/62/462894562.db2.gz SVCBUTCZEHFCFY-UHFFFAOYSA-N 1 2 343.475 2.380 50 30 EEEALO CCCCCNc1nc(N2CCOCC2)c(C#N)c2c1C[N@@H+](C)CC2 ZINC000013510040 462894572 /nfs/dbraw/zinc/89/45/72/462894572.db2.gz SVCBUTCZEHFCFY-UHFFFAOYSA-N 1 2 343.475 2.380 50 30 EEEALO N#Cc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000026539228 463167007 /nfs/dbraw/zinc/16/70/07/463167007.db2.gz MOQYKHQDWRZWPM-UHFFFAOYSA-N 1 2 349.390 2.245 50 30 EEEALO C=CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)C2CCCC2)CC1 ZINC000036254739 518926100 /nfs/dbraw/zinc/92/61/00/518926100.db2.gz JJJFMHRFLFKFMC-SFHVURJKSA-N 1 2 347.503 2.182 50 30 EEEALO Cc1[nH+]c2ccccc2n1CCNS(=O)(=O)c1cccc(C#N)c1 ZINC000007674678 462746079 /nfs/dbraw/zinc/74/60/79/462746079.db2.gz HAVAGAMNXRAWNA-UHFFFAOYSA-N 1 2 340.408 2.195 50 30 EEEALO COCCn1cc[nH+]c1[C@H]1CCCN(C(=O)c2ccccc2C#N)C1 ZINC000095519293 218424873 /nfs/dbraw/zinc/42/48/73/218424873.db2.gz RVXXUQREVXHKKT-INIZCTEOSA-N 1 2 338.411 2.421 50 30 EEEALO C[N@@H+]1CCN(S(=O)(=O)c2ccccc2C#N)[C@H](c2ccccc2)C1 ZINC000036385011 257854625 /nfs/dbraw/zinc/85/46/25/257854625.db2.gz HKAFZJHBXSYNKH-KRWDZBQOSA-N 1 2 341.436 2.236 50 30 EEEALO C[N@H+]1CCN(S(=O)(=O)c2ccccc2C#N)[C@H](c2ccccc2)C1 ZINC000036385011 257854627 /nfs/dbraw/zinc/85/46/27/257854627.db2.gz HKAFZJHBXSYNKH-KRWDZBQOSA-N 1 2 341.436 2.236 50 30 EEEALO C[NH+](C)c1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1 ZINC000008844124 211010932 /nfs/dbraw/zinc/01/09/32/211010932.db2.gz XDOUJQCBIIOBNY-UHFFFAOYSA-N 1 2 333.395 2.346 50 30 EEEALO C=CCCC(=O)N1CCC[C@@]2(CCC(=O)N(CCc3c[nH+]c[nH]3)C2)C1 ZINC000082109711 463515602 /nfs/dbraw/zinc/51/56/02/463515602.db2.gz NOPQKBCVGFFFDS-LJQANCHMSA-N 1 2 344.459 2.150 50 30 EEEALO C=CCCC(=O)N1CCC[C@@]2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)C1 ZINC000082109711 463515603 /nfs/dbraw/zinc/51/56/03/463515603.db2.gz NOPQKBCVGFFFDS-LJQANCHMSA-N 1 2 344.459 2.150 50 30 EEEALO N#Cc1ccc(S(=O)(=O)N2CCC[C@H](Oc3cc[nH+]cc3)C2)cc1 ZINC000575612229 468148579 /nfs/dbraw/zinc/14/85/79/468148579.db2.gz JWLYIPWDTOEQPF-INIZCTEOSA-N 1 2 343.408 2.185 50 30 EEEALO Cc1cc(C2N=NC(=S)N2[NH+]=Cc2ccc(N(C)C)cc2)n[nH]1 ZINC000005625923 462665641 /nfs/dbraw/zinc/66/56/41/462665641.db2.gz VMIVQSLNJYZMRF-CXUHLZMHSA-N 1 2 327.417 2.214 50 30 EEEALO COc1ccc(CCNC(=O)[C@H](C)O[NH+]=C(N)c2ccccc2)cc1 ZINC000021700801 523966913 /nfs/dbraw/zinc/96/69/13/523966913.db2.gz IZYYRYSGIHAFCD-AWEZNQCLSA-N 1 2 341.411 2.080 50 30 EEEALO Cn1c(Cl)cnc1C[N@@H+]1CC[C@H](CNc2ccc(C#N)cn2)C1 ZINC000097200635 463346646 /nfs/dbraw/zinc/34/66/46/463346646.db2.gz XHDHWTIANBPZDF-CYBMUJFWSA-N 1 2 330.823 2.274 50 30 EEEALO Cn1c(Cl)cnc1C[N@H+]1CC[C@H](CNc2ccc(C#N)cn2)C1 ZINC000097200635 463346649 /nfs/dbraw/zinc/34/66/49/463346649.db2.gz XHDHWTIANBPZDF-CYBMUJFWSA-N 1 2 330.823 2.274 50 30 EEEALO N#Cc1ccc(-c2ccc(OC[C@H](O)C[NH+]3CCOCC3)cc2)cc1 ZINC000019331866 212017087 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