smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(N=Nc1nncc2ccccc21)c1ccc(-n2cc[nH+]c2)cc1 ZINC000254753494 1018807584 /nfs/dbraw/zinc/80/75/84/1018807584.db2.gz KTIFVAXAKJXHBR-UHFFFAOYSA-N 1 2 328.379 3.652 50 30 EHEALO N#Cc1c(N)nc2c(c1-c1ccccc1)C(=[NH2+])Nc1ccccc1S2 ZINC000020094966 202031307 /nfs/dbraw/zinc/03/13/07/202031307.db2.gz IINCTGPIZYMYSS-UHFFFAOYSA-N 1 2 343.415 3.704 50 30 EHEALO CC1(C)Cc2[nH]nc(Nc3cccc(C(F)(F)F)c3)c2C(=[NH+]N)C1 ZINC000035623066 202307399 /nfs/dbraw/zinc/30/73/99/202307399.db2.gz VNZYWWVPUUOYTM-JJFYIABZSA-N 1 2 337.349 3.807 50 30 EHEALO CC[NH+](CC)Cc1c2c(c(C)cc1O)C(=O)/C(=C\c1cccnc1)O2 ZINC000037857486 202372401 /nfs/dbraw/zinc/37/24/01/202372401.db2.gz RMYXGKKVHZITRM-LICLKQGHSA-N 1 2 338.407 3.554 50 30 EHEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000020624628 201370134 /nfs/dbraw/zinc/37/01/34/201370134.db2.gz UUKKSUVDLMBBQQ-WQRHYEAKSA-N 1 2 341.382 3.989 50 30 EHEALO N#Cc1ccccc1-c1ccc(C[N@@H+]2CCO[C@H](c3cccnc3)C2)o1 ZINC000216360655 241187102 /nfs/dbraw/zinc/18/71/02/241187102.db2.gz LVUXUWIUPWKIEW-NRFANRHFSA-N 1 2 345.402 3.787 50 30 EHEALO N#Cc1ccccc1-c1ccc(C[N@H+]2CCO[C@H](c3cccnc3)C2)o1 ZINC000216360655 241187106 /nfs/dbraw/zinc/18/71/06/241187106.db2.gz LVUXUWIUPWKIEW-NRFANRHFSA-N 1 2 345.402 3.787 50 30 EHEALO CC[N@H+](Cc1cn2ccccc2c1C#N)Cc1cccc2c1OCO2 ZINC000070039832 203071334 /nfs/dbraw/zinc/07/13/34/203071334.db2.gz UJEYBFIZWLAWOB-UHFFFAOYSA-N 1 2 333.391 3.562 50 30 EHEALO CC[N@@H+](Cc1cn2ccccc2c1C#N)Cc1cccc2c1OCO2 ZINC000070039832 203071337 /nfs/dbraw/zinc/07/13/37/203071337.db2.gz UJEYBFIZWLAWOB-UHFFFAOYSA-N 1 2 333.391 3.562 50 30 EHEALO Cc1cc(C)nc(NC(=[NH2+])Nc2ccc(OCc3ccccc3)cc2)n1 ZINC000013154436 563691625 /nfs/dbraw/zinc/69/16/25/563691625.db2.gz UZZHGEWFVOTYDT-UHFFFAOYSA-N 1 2 347.422 3.731 50 30 EHEALO CCOc1ccc2c(C)nc(/[NH+]=C3\N=C(C)CC(C)(C)N3)nc2c1 ZINC000059920708 563735173 /nfs/dbraw/zinc/73/51/73/563735173.db2.gz SZAHGHHHEULPED-UHFFFAOYSA-N 1 2 325.416 3.557 50 30 EHEALO Cc1ccc([C@@H]2OCCC[C@@H]2NC(=O)[C@@H]2CCn3c[nH+]cc3C2)cc1 ZINC000328930245 563974397 /nfs/dbraw/zinc/97/43/97/563974397.db2.gz HJGYAPBWWGHYNE-NEWSRXKRSA-N 1 2 339.439 3.631 50 30 EHEALO CCN(CC)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)c(O)c1 ZINC000252460802 564118678 /nfs/dbraw/zinc/11/86/78/564118678.db2.gz IHSVOQFHJGLGTF-UHFFFAOYSA-N 1 2 328.372 3.593 50 30 EHEALO S=C1N=C(c2ccccc2)CN1N=Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000263630088 1028757906 /nfs/dbraw/zinc/75/79/06/1028757906.db2.gz HABHNWKPOBUGTA-UHFFFAOYSA-N 1 2 345.431 3.907 50 30 EHEALO C=C(C)COc1c(C[N@H+](C)[C@H](C)c2ccncn2)cccc1OC ZINC000055196978 518609942 /nfs/dbraw/zinc/60/99/42/518609942.db2.gz GRPZSUXSGHIHMI-OAHLLOKOSA-N 1 2 327.428 3.633 50 30 EHEALO C=C(C)COc1c(C[N@@H+](C)[C@H](C)c2ccncn2)cccc1OC ZINC000055196978 518609948 /nfs/dbraw/zinc/60/99/48/518609948.db2.gz GRPZSUXSGHIHMI-OAHLLOKOSA-N 1 2 327.428 3.633 50 30 EHEALO C=CCN(Cc1ccc(F)cc1)C(=O)Cc1ccc2[nH]c(C)[nH+]c2c1 ZINC000055401535 518782367 /nfs/dbraw/zinc/78/23/67/518782367.db2.gz XLLCCESODORJDE-UHFFFAOYSA-N 1 2 337.398 3.768 50 30 EHEALO C=CCN(Cc1ccc(F)cc1)C(=O)Cc1ccc2[nH+]c(C)[nH]c2c1 ZINC000055401535 518782373 /nfs/dbraw/zinc/78/23/73/518782373.db2.gz XLLCCESODORJDE-UHFFFAOYSA-N 1 2 337.398 3.768 50 30 EHEALO CSc1cccc(F)c1C(=O)NC[C@H]1CCCn2cc(C)[nH+]c21 ZINC000328586612 526095462 /nfs/dbraw/zinc/09/54/62/526095462.db2.gz LEBUDZFBEUKUAM-GFCCVEGCSA-N 1 2 333.432 3.935 50 30 EHEALO CC(C)[C@H](Nc1[nH+]cnc2c1cnn2CCC#N)c1ccc(F)cc1 ZINC000097200122 563970412 /nfs/dbraw/zinc/97/04/12/563970412.db2.gz VETXHTDRNVOHHV-INIZCTEOSA-N 1 2 338.390 3.688 50 30 EHEALO C=CCn1cc(C[NH2+][C@@H](C)c2nc(-c3ccccc3C)no2)c(C)n1 ZINC000055182812 214283972 /nfs/dbraw/zinc/28/39/72/214283972.db2.gz QPUWARPDPQQCCE-HNNXBMFYSA-N 1 2 337.427 3.587 50 30 EHEALO CC(C)(O)C#Cc1ccc(-c2[nH+]ccn2Cc2ccc(F)cc2)cc1 ZINC000067642354 202207277 /nfs/dbraw/zinc/20/72/77/202207277.db2.gz AYKICBFVKCMWDN-UHFFFAOYSA-N 1 2 334.394 3.860 50 30 EHEALO Cc1ccccc1N1CC[NH+](Cc2c(C#N)c3ccccc3n2C)CC1 ZINC000055174727 132194402 /nfs/dbraw/zinc/19/44/02/132194402.db2.gz SBGZZWLMTXYIMF-UHFFFAOYSA-N 1 2 344.462 3.681 50 30 aggregator EHEALO Cc1nnc(NC(=O)C[NH+]2CCC(CCc3ccccc3)CC2)s1 ZINC000022982439 526323736 /nfs/dbraw/zinc/32/37/36/526323736.db2.gz NFIQSFMCYLCQQT-UHFFFAOYSA-N 1 2 344.484 3.779 50 30 EHEALO O=C(Nc1sc2c(c1/C=[NH+]/CCCO)CCCC2)c1ccccc1 ZINC000013941950 563731805 /nfs/dbraw/zinc/73/18/05/563731805.db2.gz QBAITFSSSZCGAH-DEDYPNTBSA-N 1 2 342.464 3.681 50 30 EHEALO N#Cc1cc(NC(=O)CCc2c[nH+]c[nH]2)ccc1Oc1ccccc1 ZINC000194034631 564120394 /nfs/dbraw/zinc/12/03/94/564120394.db2.gz DNESNNYWSYJDEK-UHFFFAOYSA-N 1 2 332.363 3.645 50 30 EHEALO N#Cc1cc(NC(=O)CCc2c[nH]c[nH+]2)ccc1Oc1ccccc1 ZINC000194034631 564120395 /nfs/dbraw/zinc/12/03/95/564120395.db2.gz DNESNNYWSYJDEK-UHFFFAOYSA-N 1 2 332.363 3.645 50 30 EHEALO Cc1ccc(-n2cc[nH+]c2)c(C(=O)N[C@H]2CCC(=O)NC23CCC3)c1 ZINC000328728207 564137225 /nfs/dbraw/zinc/13/72/25/564137225.db2.gz DRNWAFFPFJKBLA-INIZCTEOSA-N 1 2 338.411 3.527 50 30 EHEALO CCCCn1cc[nH+]c1[C@@H]1CCCN(C(=O)c2ccccc2C#N)C1 ZINC000095360510 564139252 /nfs/dbraw/zinc/13/92/52/564139252.db2.gz RRBPCKNHBWWWCN-QGZVFWFLSA-N 1 2 336.439 3.575 50 30 EHEALO C/C(=N\N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000019879319 202025526 /nfs/dbraw/zinc/02/55/26/202025526.db2.gz IATKSYNVQJOVIS-LTGZKZEYSA-N 1 2 327.859 3.882 50 30 EHEALO Cc1cc(O)c(C[NH+]2CCCCC2)c2c1C(=O)/C(=C/c1ccco1)O2 ZINC000020589740 201369906 /nfs/dbraw/zinc/36/99/06/201369906.db2.gz VJVBHLFMVUHFPP-BOPFTXTBSA-N 1 2 339.391 3.896 50 30 biogenic EHEALO C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccco1)O2 ZINC000020503386 201370243 /nfs/dbraw/zinc/37/02/43/201370243.db2.gz ROYOMSAHTGNDLS-FHNWIRHTSA-N 1 2 339.391 3.976 50 30 biogenic EHEALO C[C@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccco1)O2 ZINC000020503386 201370246 /nfs/dbraw/zinc/37/02/46/201370246.db2.gz ROYOMSAHTGNDLS-FHNWIRHTSA-N 1 2 339.391 3.976 50 30 biogenic EHEALO CC(=O)Nc1ccc(/C=C\C(=O)c2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000096297562 201375678 /nfs/dbraw/zinc/37/56/78/201375678.db2.gz QIYBPVRIFBTYJU-WCIBSUBMSA-N 1 2 331.375 3.727 50 30 EHEALO C=CC[NH+]1CCN(C(=O)c2sc3cc(C)ccc3c2Cl)CC1 ZINC000020407786 212125548 /nfs/dbraw/zinc/12/55/48/212125548.db2.gz CUZQHDIUMCRHPA-UHFFFAOYSA-N 1 2 334.872 3.807 50 30 EHEALO COc1ccc(OC)c(/C=C/C(=O)c2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000008715800 524800489 /nfs/dbraw/zinc/80/04/89/524800489.db2.gz VRZSQOWXLCCLST-WEVVVXLNSA-N 1 2 334.375 3.786 50 30 EHEALO N#Cc1ccccc1N1CC[NH+](Cc2cncn2C2CCCCC2)CC1 ZINC000244795779 564168493 /nfs/dbraw/zinc/16/84/93/564168493.db2.gz RNMCLMWIYUDKAG-UHFFFAOYSA-N 1 2 349.482 3.582 50 30 EHEALO N#Cc1ccccc1N1CCN(Cc2c[nH+]cn2C2CCCCC2)CC1 ZINC000244795779 564168494 /nfs/dbraw/zinc/16/84/94/564168494.db2.gz RNMCLMWIYUDKAG-UHFFFAOYSA-N 1 2 349.482 3.582 50 30 EHEALO CCCCC1N=NC(=S)N1[NH+]=Cc1ccc(N(CC)CC)cc1 ZINC000005836020 563551902 /nfs/dbraw/zinc/55/19/02/563551902.db2.gz ANASJYNMEZNZEG-QGOAFFKASA-N 1 2 331.489 3.638 50 30 EHEALO C[C@@H](C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C)[N@@H+]1CCOc2cc(O)ccc2C1 ZINC000329187704 563996044 /nfs/dbraw/zinc/99/60/44/563996044.db2.gz QDRVBBFIRCBEMG-BSXFFOKHSA-N 1 2 346.471 3.756 50 30 EHEALO C[C@@H](C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C)[N@H+]1CCOc2cc(O)ccc2C1 ZINC000329187704 563996045 /nfs/dbraw/zinc/99/60/45/563996045.db2.gz QDRVBBFIRCBEMG-BSXFFOKHSA-N 1 2 346.471 3.756 50 30 EHEALO C[C@H](Nc1ccc([NH+]2CCCC2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000007004064 564102939 /nfs/dbraw/zinc/10/29/39/564102939.db2.gz DYUUZPCWQQGXJC-HNNXBMFYSA-N 1 2 334.423 3.598 50 30 EHEALO C=CCn1c(SCc2cc[nH+]c(N)c2)nnc1-c1ccccc1C ZINC000195501625 564123535 /nfs/dbraw/zinc/12/35/35/564123535.db2.gz PYNSLCMFIXSDPR-UHFFFAOYSA-N 1 2 337.452 3.709 50 30 EHEALO N#Cc1ccc(C(=O)N2CCC[C@@H](c3[nH+]ccn3CC3CCC3)C2)cc1 ZINC000095353205 564139213 /nfs/dbraw/zinc/13/92/13/564139213.db2.gz DBJAEHPCYJJWPI-LJQANCHMSA-N 1 2 348.450 3.575 50 30 EHEALO Cn1cc[nH+]c1[C@H](Nc1ncc(C#N)cc1Cl)c1ccc(F)cc1 ZINC000069328030 564168831 /nfs/dbraw/zinc/16/88/31/564168831.db2.gz DYQWPCJWQJRWMF-OAHLLOKOSA-N 1 2 341.777 3.681 50 30 EHEALO CCn1cc(-c2cc(-c3c[nH]c(C)[nH+]3)c(C#N)c(N)n2)c2ccccc21 ZINC000071749764 203106199 /nfs/dbraw/zinc/10/61/99/203106199.db2.gz YKSACQHSZBJEFS-UHFFFAOYSA-N 1 2 342.406 3.876 50 30 EHEALO N#Cc1cccc(-c2[nH+]ccn2Cc2cnn(-c3ccc(F)cc3)c2)c1 ZINC000071752755 203107441 /nfs/dbraw/zinc/10/74/41/203107441.db2.gz HHAFYXISZZMQSO-UHFFFAOYSA-N 1 2 343.365 3.795 50 30 EHEALO N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1NCCCn1cc[nH+]c1 ZINC000096346257 203890566 /nfs/dbraw/zinc/89/05/66/203890566.db2.gz BVJCPUOLMPKJCZ-HZPDHXFCSA-N 1 2 333.395 3.516 50 30 EHEALO Fc1ccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000243892625 258000624 /nfs/dbraw/zinc/00/06/24/258000624.db2.gz AJSRKARIJFFVLH-UHFFFAOYSA-N 1 2 331.822 3.631 50 30 EHEALO Cc1ccc(C(N)=[NH+]O[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)cc1 ZINC000055396721 563921567 /nfs/dbraw/zinc/92/15/67/563921567.db2.gz GBSNUUMVWKRWHT-MRXNPFEDSA-N 1 2 339.439 3.584 50 30 EHEALO N#Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000095351141 564139289 /nfs/dbraw/zinc/13/92/89/564139289.db2.gz PZTIHFIMPJLFGT-UHFFFAOYSA-N 1 2 325.843 3.529 50 30 EHEALO N#Cc1ccsc1NC(=O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000003537961 564158856 /nfs/dbraw/zinc/15/88/56/564158856.db2.gz FQYLUDXXGAZKQC-UHFFFAOYSA-N 1 2 339.464 3.513 50 30 EHEALO C=CCOc1c(Cl)cc(C[NH2+][C@H](C)c2nnc[nH]2)cc1Cl ZINC000055401633 214319203 /nfs/dbraw/zinc/31/92/03/214319203.db2.gz RUXOIJHSYSLLKL-SECBINFHSA-N 1 2 327.215 3.527 50 30 EHEALO Cc1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1 ZINC000019791182 202020224 /nfs/dbraw/zinc/02/02/24/202020224.db2.gz NGTOIYBUHLLKLV-XDHOZWIPSA-N 1 2 333.888 3.862 50 30 EHEALO N#Cc1c(Cl)nc(NCCNc2cccc[nH+]2)c(Cl)c1Cl ZINC000024056593 202112540 /nfs/dbraw/zinc/11/25/40/202112540.db2.gz OMVJUMOIGVASJB-UHFFFAOYSA-N 1 2 342.617 3.832 50 30 EHEALO C[N@H+](CCC#N)Cc1cc(=O)oc2cc(-c3ccccc3)c(O)cc12 ZINC000020610421 201371018 /nfs/dbraw/zinc/37/10/18/201371018.db2.gz TWBKURQSFYEYBB-UHFFFAOYSA-N 1 2 334.375 3.511 50 30 biogenic EHEALO C[N@@H+](CCC#N)Cc1cc(=O)oc2cc(-c3ccccc3)c(O)cc12 ZINC000020610421 201371020 /nfs/dbraw/zinc/37/10/20/201371020.db2.gz TWBKURQSFYEYBB-UHFFFAOYSA-N 1 2 334.375 3.511 50 30 biogenic EHEALO Cn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)c2ccccc21 ZINC000028182420 201387704 /nfs/dbraw/zinc/38/77/04/201387704.db2.gz RHINQRBCRDNFRI-GRSHGNNSSA-N 1 2 348.402 3.562 50 30 EHEALO C[C@@H](c1cccc(O)c1)[N@H+](C)Cc1nnc(-c2cccc(C#N)c2)o1 ZINC000072630265 203238274 /nfs/dbraw/zinc/23/82/74/203238274.db2.gz RCUBMCYVURXSIK-ZDUSSCGKSA-N 1 2 334.379 3.507 50 30 EHEALO C[C@@H](c1cccc(O)c1)[N@@H+](C)Cc1nnc(-c2cccc(C#N)c2)o1 ZINC000072630265 203238278 /nfs/dbraw/zinc/23/82/78/203238278.db2.gz RCUBMCYVURXSIK-ZDUSSCGKSA-N 1 2 334.379 3.507 50 30 EHEALO Cc1c(C[N@@H+]2CCC[C@@H]2c2nc3cc(C)ccc3[nH]2)cc(C#N)n1C ZINC000077471255 203390190 /nfs/dbraw/zinc/39/01/90/203390190.db2.gz ZKQRIQRDWLJBLY-LJQANCHMSA-N 1 2 333.439 3.727 50 30 EHEALO Cc1c(C[N@H+]2CCC[C@@H]2c2nc3cc(C)ccc3[nH]2)cc(C#N)n1C ZINC000077471255 203390193 /nfs/dbraw/zinc/39/01/93/203390193.db2.gz ZKQRIQRDWLJBLY-LJQANCHMSA-N 1 2 333.439 3.727 50 30 EHEALO Cc1c(C[N@@H+]2CCC[C@@H]2c2nc3ccc(C)cc3[nH]2)cc(C#N)n1C ZINC000077471255 203390196 /nfs/dbraw/zinc/39/01/96/203390196.db2.gz ZKQRIQRDWLJBLY-LJQANCHMSA-N 1 2 333.439 3.727 50 30 EHEALO Cc1c(C[N@H+]2CCC[C@@H]2c2nc3ccc(C)cc3[nH]2)cc(C#N)n1C ZINC000077471255 203390197 /nfs/dbraw/zinc/39/01/97/203390197.db2.gz ZKQRIQRDWLJBLY-LJQANCHMSA-N 1 2 333.439 3.727 50 30 EHEALO COc1cc2c(cc1OC)C(Nc1ccc(F)c(F)c1)=[NH+]C(C)(C)C2 ZINC000000074423 563216582 /nfs/dbraw/zinc/21/65/82/563216582.db2.gz VYEWIODLOPMFEH-UHFFFAOYSA-N 1 2 346.377 3.985 50 30 EHEALO Cc1cc(C)n(Cc2cccc(C(N)=[NH+]OCc3cccc(C)c3)c2)n1 ZINC000058155887 563937996 /nfs/dbraw/zinc/93/79/96/563937996.db2.gz DHSGAVNEVOZWGG-UHFFFAOYSA-N 1 2 348.450 3.694 50 30 EHEALO Cc1ccc(CC[C@H](C)NC(=O)N2CCCC[C@@H]2c2[nH]cc[nH+]2)o1 ZINC000328587851 564136606 /nfs/dbraw/zinc/13/66/06/564136606.db2.gz BMFYHDBLLAFLLY-XJKSGUPXSA-N 1 2 330.432 3.773 50 30 EHEALO CCCCn1cc[nH+]c1C1CCN(C(=O)c2ccccc2C#N)CC1 ZINC000095497878 564141598 /nfs/dbraw/zinc/14/15/98/564141598.db2.gz DGUJYZAYQNXDHI-UHFFFAOYSA-N 1 2 336.439 3.575 50 30 EHEALO N#CCCCSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1 ZINC000057530312 564154736 /nfs/dbraw/zinc/15/47/36/564154736.db2.gz MODLDRSAPHQLEK-UHFFFAOYSA-N 1 2 341.484 3.649 50 30 EHEALO CC[C@@H]1c2ccsc2CC[N@H+]1CC(=O)Nc1sccc1C#N ZINC000009112795 564169022 /nfs/dbraw/zinc/16/90/22/564169022.db2.gz RAZRQZJITPGHPW-CYBMUJFWSA-N 1 2 331.466 3.629 50 30 EHEALO CC[C@@H]1c2ccsc2CC[N@@H+]1CC(=O)Nc1sccc1C#N ZINC000009112795 564169023 /nfs/dbraw/zinc/16/90/23/564169023.db2.gz RAZRQZJITPGHPW-CYBMUJFWSA-N 1 2 331.466 3.629 50 30 EHEALO Fc1cccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)c1 ZINC000019835482 202021799 /nfs/dbraw/zinc/02/17/99/202021799.db2.gz MBPVQKMQGYLEKJ-FYJGNVAPSA-N 1 2 331.822 3.631 50 30 EHEALO Cc1ccccc1/C=C1\Oc2c(ccc(O)c2C[NH+]2CCCC2)C1=O ZINC000013816201 201365506 /nfs/dbraw/zinc/36/55/06/201365506.db2.gz DETWRUFSCTUAGI-UNOMPAQXSA-N 1 2 335.403 3.913 50 30 EHEALO CCn1cc(C[N@@H+]2CCC[C@@H]2c2nc3cc(F)ccc3[nH]2)cc1C#N ZINC000077537846 203394478 /nfs/dbraw/zinc/39/44/78/203394478.db2.gz UFIIHNLSJDMOEE-GOSISDBHSA-N 1 2 337.402 3.732 50 30 EHEALO CCn1cc(C[N@H+]2CCC[C@@H]2c2nc3cc(F)ccc3[nH]2)cc1C#N ZINC000077537846 203394480 /nfs/dbraw/zinc/39/44/80/203394480.db2.gz UFIIHNLSJDMOEE-GOSISDBHSA-N 1 2 337.402 3.732 50 30 EHEALO Cc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)c1 ZINC000013541047 258001895 /nfs/dbraw/zinc/00/18/95/258001895.db2.gz UAUPESXXLJEMCX-UNOMPAQXSA-N 1 2 335.403 3.913 50 30 EHEALO Nc1[nH+]c(-c2ccc(Br)cc2)cn1/N=C/c1ccccc1 ZINC000000254964 563267219 /nfs/dbraw/zinc/26/72/19/563267219.db2.gz FUSKBDBJBAYRBC-VXLYETTFSA-N 1 2 341.212 3.777 50 30 EHEALO C[N@@H+]1CCc2c(C#N)c(/N=C/c3cc(Cl)ccc3O)sc2C1 ZINC000004837329 563984210 /nfs/dbraw/zinc/98/42/10/563984210.db2.gz ZERULFNGSDSXQC-UFWORHAWSA-N 1 2 331.828 3.717 50 30 EHEALO C[N@H+]1CCc2c(C#N)c(/N=C/c3cc(Cl)ccc3O)sc2C1 ZINC000004837329 563984211 /nfs/dbraw/zinc/98/42/11/563984211.db2.gz ZERULFNGSDSXQC-UFWORHAWSA-N 1 2 331.828 3.717 50 30 EHEALO CCC(=O)NC1=NN2C(=[NH+]C(c3ccccc3)=C[C@H]2c2ccccc2)N1 ZINC000000521014 564020999 /nfs/dbraw/zinc/02/09/99/564020999.db2.gz SYBULBLSEISGEH-KRWDZBQOSA-N 1 2 345.406 3.681 50 30 EHEALO C[C@@H](C(=O)Nc1ccccc1C#N)[N@H+]1CC=C(c2ccccc2)CC1 ZINC000007417863 564108154 /nfs/dbraw/zinc/10/81/54/564108154.db2.gz FBROXIKNQDEZRS-INIZCTEOSA-N 1 2 331.419 3.675 50 30 EHEALO C[C@@H](C(=O)Nc1ccccc1C#N)[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000007417863 564108155 /nfs/dbraw/zinc/10/81/55/564108155.db2.gz FBROXIKNQDEZRS-INIZCTEOSA-N 1 2 331.419 3.675 50 30 EHEALO NC(=[NH+]OCc1cc(F)cc2cccnc21)c1cccc(Cl)c1 ZINC000071817039 564111233 /nfs/dbraw/zinc/11/12/33/564111233.db2.gz PAJRIZUFBOIBSI-UHFFFAOYSA-N 1 2 329.762 3.864 50 30 EHEALO COc1ccc(-c2nc3c([nH]2)C[N@H+](Cc2cccc(C#N)c2)CC3)cc1 ZINC000096138680 564145728 /nfs/dbraw/zinc/14/57/28/564145728.db2.gz ACFAVHJJCRARMD-UHFFFAOYSA-N 1 2 344.418 3.515 50 30 EHEALO COc1ccc(-c2nc3c([nH]2)C[N@@H+](Cc2cccc(C#N)c2)CC3)cc1 ZINC000096138680 564145729 /nfs/dbraw/zinc/14/57/29/564145729.db2.gz ACFAVHJJCRARMD-UHFFFAOYSA-N 1 2 344.418 3.515 50 30 EHEALO C[C@@H]1CCCC[N@H+]1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000107561653 564027013 /nfs/dbraw/zinc/02/70/13/564027013.db2.gz HCWCJKVCDIZVRX-QWHCGFSZSA-N 1 2 331.485 3.557 50 30 EHEALO C[C@@H]1CCCC[N@@H+]1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000107561653 564027014 /nfs/dbraw/zinc/02/70/14/564027014.db2.gz HCWCJKVCDIZVRX-QWHCGFSZSA-N 1 2 331.485 3.557 50 30 EHEALO C=CCNC(=O)C[NH+]1CCC(=Cc2cc(Cl)ccc2Cl)CC1 ZINC000084638131 564069295 /nfs/dbraw/zinc/06/92/95/564069295.db2.gz SJWCMUIVADIACW-UHFFFAOYSA-N 1 2 339.266 3.775 50 30 EHEALO CCCCC1N=NC(=S)N1[NH+]=Cc1ccc(N(CC)CC)cc1 ZINC000252476738 564119008 /nfs/dbraw/zinc/11/90/08/564119008.db2.gz ANASJYNMEZNZEG-UHFFFAOYSA-N 1 2 331.489 3.638 50 30 EHEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccnc1)O2 ZINC000020533336 520417570 /nfs/dbraw/zinc/41/75/70/520417570.db2.gz BPCAXMVPVNTGJT-WQRHYEAKSA-N 1 2 338.407 3.635 50 30 EHEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccnc1)O2 ZINC000020533336 520417579 /nfs/dbraw/zinc/41/75/79/520417579.db2.gz BPCAXMVPVNTGJT-WQRHYEAKSA-N 1 2 338.407 3.635 50 30 EHEALO CN(C)c1ccc(/C=[NH+]/NC(=S)Nc2cccc(Cl)c2)cc1 ZINC000000731200 563362785 /nfs/dbraw/zinc/36/27/85/563362785.db2.gz XPNRQZTXCXNUBZ-WOJGMQOQSA-N 1 2 332.860 3.727 50 30 EHEALO C=CC[C@@H](C)C(=O)N1CCC(n2c(C)[nH+]c3ccc(F)cc32)CC1 ZINC000034915186 563484218 /nfs/dbraw/zinc/48/42/18/563484218.db2.gz TXYIKUDUMOIRLM-CYBMUJFWSA-N 1 2 329.419 3.860 50 30 EHEALO CC1N=CN(c2cc[nH+]cc2)N(N=Cc2ccc(Cl)cc2)C1=O ZINC000005482429 563534712 /nfs/dbraw/zinc/53/47/12/563534712.db2.gz LFJPGBZIBKJTRU-KEBDBYFISA-N 1 2 327.775 3.581 50 30 EHEALO Cc1ccccc1-c1noc([C@@H](C)O[NH+]=C(N)Cc2ccccc2)n1 ZINC000072305379 563914756 /nfs/dbraw/zinc/91/47/56/563914756.db2.gz PPTKSQRLFUYJOX-CQSZACIVSA-N 1 2 336.395 3.638 50 30 EHEALO N#Cc1c(Cl)nsc1N1CCC(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000051593775 564033671 /nfs/dbraw/zinc/03/36/71/564033671.db2.gz QOFKFJMRUPZKLL-UHFFFAOYSA-N 1 2 343.843 3.928 50 30 EHEALO O=C(Nc1cn(C23CC4CC(CC(C4)C2)C3)n[o+]1)Nc1ccccc1 ZINC000135913631 564130139 /nfs/dbraw/zinc/13/01/39/564130139.db2.gz PZCPRMSSYYSKRX-UHFFFAOYSA-O 1 2 339.419 3.545 50 30 EHEALO CN(Cc1ccccc1)c1[nH+]cccc1CNc1ccc(C#N)cn1 ZINC000067983027 564134958 /nfs/dbraw/zinc/13/49/58/564134958.db2.gz SZTWGELVXXJQNE-UHFFFAOYSA-N 1 2 329.407 3.597 50 30 EHEALO C=CCn1cc(C[NH2+][C@H](C)c2nc(-c3ccccc3C)no2)c(C)n1 ZINC000055182811 214284643 /nfs/dbraw/zinc/28/46/43/214284643.db2.gz QPUWARPDPQQCCE-OAHLLOKOSA-N 1 2 337.427 3.587 50 30 EHEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C\c1ccc(F)cc1)O2 ZINC000036065977 202313550 /nfs/dbraw/zinc/31/35/50/202313550.db2.gz UUKKSUVDLMBBQQ-WOJGMQOQSA-N 1 2 341.382 3.989 50 30 EHEALO C=CCn1c2ccccc2n(CCOc2ccccc2Cl)c1=[NH2+] ZINC000019939874 212088291 /nfs/dbraw/zinc/08/82/91/212088291.db2.gz KYEDEPYRBJPIAO-UHFFFAOYSA-N 1 2 327.815 3.841 50 30 EHEALO C=CCN(Cc1ccccc1C)C(=O)Cc1c[nH+]c2c(C)cccn12 ZINC000055071853 258014549 /nfs/dbraw/zinc/01/45/49/258014549.db2.gz GXRTZAJFSLJLEF-UHFFFAOYSA-N 1 2 333.435 3.708 50 30 EHEALO N#Cc1nc(-c2cccc(Cl)c2)oc1NCCCn1cc[nH+]c1 ZINC000013777565 563933203 /nfs/dbraw/zinc/93/32/03/563933203.db2.gz NDERNIHYMJUYBM-UHFFFAOYSA-N 1 2 327.775 3.565 50 30 EHEALO C=CCn1c(SCc2[nH+]ccn2C(C)C)nnc1-c1ccccn1 ZINC000159636776 564053722 /nfs/dbraw/zinc/05/37/22/564053722.db2.gz BTYIKHZDWFCBDF-UHFFFAOYSA-N 1 2 340.456 3.596 50 30 EHEALO [NH2+]=C(NOC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1Cl ZINC000006222205 564083068 /nfs/dbraw/zinc/08/30/68/564083068.db2.gz KMHYNVUNKCEHFC-UHFFFAOYSA-N 1 2 332.831 3.720 50 30 EHEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C/c1ccc(F)cc1 ZINC000037857687 202372047 /nfs/dbraw/zinc/37/20/47/202372047.db2.gz ZMVQLRRUZYNRSH-WOJGMQOQSA-N 1 2 339.366 3.743 50 30 EHEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1Cl)O2 ZINC000020624514 201371160 /nfs/dbraw/zinc/37/11/60/201371160.db2.gz BEEAGCHBSYGDEG-SXGWCWSVSA-N 1 2 329.783 3.723 50 30 EHEALO C#CC[N@@H+](CC(=O)N1CCCc2ccccc21)[C@@H]1CCc2ccccc21 ZINC000065550415 564107393 /nfs/dbraw/zinc/10/73/93/564107393.db2.gz WUJCZIWVTGDRRZ-JOCHJYFZSA-N 1 2 344.458 3.589 50 30 EHEALO C#CC[N@H+](CC(=O)N1CCCc2ccccc21)[C@@H]1CCc2ccccc21 ZINC000065550415 564107394 /nfs/dbraw/zinc/10/73/94/564107394.db2.gz WUJCZIWVTGDRRZ-JOCHJYFZSA-N 1 2 344.458 3.589 50 30 EHEALO N#Cc1c(=O)[nH]cc(/C=[NH+]/Cc2ccccc2)c1Nc1ccccc1 ZINC000009245680 564171782 /nfs/dbraw/zinc/17/17/82/564171782.db2.gz WRAJMCNTCCXFPL-LPYMAVHISA-N 1 2 328.375 3.609 50 30 EHEALO Cc1oc(NC(=O)C[N@@H+]2CCC[C@H]2c2cccs2)c(C#N)c1C ZINC000025948819 202136492 /nfs/dbraw/zinc/13/64/92/202136492.db2.gz XWXMVSWYQNFOSI-AWEZNQCLSA-N 1 2 329.425 3.605 50 30 EHEALO Cc1oc(NC(=O)C[N@H+]2CCC[C@H]2c2cccs2)c(C#N)c1C ZINC000025948819 202136494 /nfs/dbraw/zinc/13/64/94/202136494.db2.gz XWXMVSWYQNFOSI-AWEZNQCLSA-N 1 2 329.425 3.605 50 30 EHEALO C=CCn1cc(C[N@@H+]2CCCC[C@@H]2c2nc3ccccc3[nH]2)c(C)n1 ZINC000097425652 219023511 /nfs/dbraw/zinc/02/35/11/219023511.db2.gz DTSHCGJBAQHQCD-LJQANCHMSA-N 1 2 335.455 3.981 50 30 EHEALO C=CCn1cc(C[N@H+]2CCCC[C@@H]2c2nc3ccccc3[nH]2)c(C)n1 ZINC000097425652 219023512 /nfs/dbraw/zinc/02/35/12/219023512.db2.gz DTSHCGJBAQHQCD-LJQANCHMSA-N 1 2 335.455 3.981 50 30 EHEALO C=C(C)c1cccc(C(C)(C)NC(=O)NCCCn2cc[nH+]c2)c1 ZINC000101278770 258047044 /nfs/dbraw/zinc/04/70/44/258047044.db2.gz NBLGCAWKFSSVSS-UHFFFAOYSA-N 1 2 326.444 3.541 50 30 EHEALO Cc1ccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000238923860 564087981 /nfs/dbraw/zinc/08/79/81/564087981.db2.gz PQWLYSBPFYMUTB-UHFFFAOYSA-N 1 2 327.859 3.800 50 30 EHEALO N#Cc1ccc(NCc2ccc[nH+]c2N2CCc3ccccc3C2)nc1 ZINC000067840572 564134925 /nfs/dbraw/zinc/13/49/25/564134925.db2.gz DSUQCVBZXFLPSU-UHFFFAOYSA-N 1 2 341.418 3.523 50 30 EHEALO Cc1cc(C)c2ncc(C#N)c(N3CCc4c([nH+]cn4C4CC4)C3)c2c1 ZINC000095403216 564139535 /nfs/dbraw/zinc/13/95/35/564139535.db2.gz SRYXLDBQZLEDSI-UHFFFAOYSA-N 1 2 343.434 3.817 50 30 EHEALO Cc1cc(C)c(C#N)c(SCc2[nH+]ccn2CC(F)(F)F)n1 ZINC000057742797 564155610 /nfs/dbraw/zinc/15/56/10/564155610.db2.gz BPDBAMVZLVPSLY-UHFFFAOYSA-N 1 2 326.347 3.621 50 30 EHEALO Cn1cc[nH+]c1[C@@H](Nc1ncc(C#N)cc1Cl)c1ccc(F)cc1 ZINC000069328035 564168825 /nfs/dbraw/zinc/16/88/25/564168825.db2.gz DYQWPCJWQJRWMF-HNNXBMFYSA-N 1 2 341.777 3.681 50 30 EHEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1ccco1 ZINC000002445091 201358530 /nfs/dbraw/zinc/35/85/30/201358530.db2.gz LGVPGNXEZJDHJJ-BOPFTXTBSA-N 1 2 325.364 3.587 50 30 biogenic EHEALO Cc1cc(C(F)(F)F)nc(Cn2cc[nH+]c2-c2ccccc2C#N)n1 ZINC000072169404 203181291 /nfs/dbraw/zinc/18/12/91/203181291.db2.gz QMUGEXBQGDDPPG-UHFFFAOYSA-N 1 2 343.312 3.587 50 30 EHEALO COc1ccccc1N1CC[NH+](Cc2ccc(C#N)cc2Cl)CC1 ZINC000019418424 212025627 /nfs/dbraw/zinc/02/56/27/212025627.db2.gz MWKQUGJROBJDFE-UHFFFAOYSA-N 1 2 341.842 3.542 50 30 EHEALO CC[C@H](C)/[NH+]=C\c1c(Nc2ccccc2)nc2c(C)cccn2c1=O ZINC000102642185 204044599 /nfs/dbraw/zinc/04/45/99/204044599.db2.gz LGBHTVHMCNLCHI-MNAFEPAFSA-N 1 2 334.423 3.964 50 30 EHEALO C[C@@H](O[NH+]=C(N)c1ccc(F)cc1)c1ncc(-c2ccccc2)o1 ZINC000072311198 563918282 /nfs/dbraw/zinc/91/82/82/563918282.db2.gz HHMSBAKOWKXUDW-GFCCVEGCSA-N 1 2 325.343 3.879 50 30 EHEALO C[C@H]([NH2+][C@H](C(N)=O)c1ccc(C#N)cc1)c1cccc(Cl)c1Cl ZINC000117943171 564084253 /nfs/dbraw/zinc/08/42/53/564084253.db2.gz VEKXEBSGNVUOIR-QFYYESIMSA-N 1 2 348.233 3.742 50 30 EHEALO C[C@@H](Nc1ccc([NH+]2CCCC2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000007004067 564102932 /nfs/dbraw/zinc/10/29/32/564102932.db2.gz DYUUZPCWQQGXJC-OAHLLOKOSA-N 1 2 334.423 3.598 50 30 EHEALO CCCCc1[nH]cc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)[nH+]1 ZINC000067847422 564134940 /nfs/dbraw/zinc/13/49/40/564134940.db2.gz OBWOIYXGHHIFMN-UHFFFAOYSA-N 1 2 333.395 3.641 50 30 EHEALO CCCCn1cc[nH+]c1[C@H]1CCCN(C(=O)c2ccccc2C#N)C1 ZINC000095360511 564139258 /nfs/dbraw/zinc/13/92/58/564139258.db2.gz RRBPCKNHBWWWCN-KRWDZBQOSA-N 1 2 336.439 3.575 50 30 EHEALO N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](c2[nH]c3ccccc3[nH+]2)C1 ZINC000022318241 564149097 /nfs/dbraw/zinc/14/90/97/564149097.db2.gz BKVQHLUFGRFGOM-CYBMUJFWSA-N 1 2 347.378 3.727 50 30 EHEALO C=CCn1c(=O)c2ccccc2nc1SCc1cn2ccccc2[nH+]1 ZINC000008012318 564162123 /nfs/dbraw/zinc/16/21/23/564162123.db2.gz XKTSXLDIXRZHCN-UHFFFAOYSA-N 1 2 348.431 3.523 50 30 EHEALO O=C(C[NH+]1CCCCC1)Nc1ncc(Cc2ccc(F)cc2)s1 ZINC000051087205 563931760 /nfs/dbraw/zinc/93/17/60/563931760.db2.gz QGSNWDJIUMXOEP-UHFFFAOYSA-N 1 2 333.432 3.947 50 30 EHEALO Fc1ccccc1C=NN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000244626623 563996033 /nfs/dbraw/zinc/99/60/33/563996033.db2.gz FPJCKCMLPYYNAN-UHFFFAOYSA-N 1 2 331.822 3.631 50 30 EHEALO CCC(=O)NC1=NN2C(=[NH+]C(c3ccccc3)=C[C@@H]2c2ccccc2)N1 ZINC000000521013 564020996 /nfs/dbraw/zinc/02/09/96/564020996.db2.gz SYBULBLSEISGEH-QGZVFWFLSA-N 1 2 345.406 3.681 50 30 EHEALO Cc1cc(C(F)(F)F)c(C#N)c(SCCCn2cc[nH+]c2)n1 ZINC000097050383 564149302 /nfs/dbraw/zinc/14/93/02/564149302.db2.gz ZYOCECMOFPAPSV-UHFFFAOYSA-N 1 2 326.347 3.659 50 30 EHEALO C[C@@H](C(=O)Nc1ccc(Oc2cccc(C#N)c2)cc1)n1cc[nH+]c1 ZINC000066840711 564164329 /nfs/dbraw/zinc/16/43/29/564164329.db2.gz WOXRTIDGBFYYGG-AWEZNQCLSA-N 1 2 332.363 3.747 50 30 EHEALO C=CCn1c(C[N@@H+](C)CCC)nnc1SCc1cccc(F)c1 ZINC000011815300 211250861 /nfs/dbraw/zinc/25/08/61/211250861.db2.gz KEDBFBJABQTRQA-UHFFFAOYSA-N 1 2 334.464 3.737 50 30 EHEALO C=CCn1c(C[N@H+](C)CCC)nnc1SCc1cccc(F)c1 ZINC000011815300 211250863 /nfs/dbraw/zinc/25/08/63/211250863.db2.gz KEDBFBJABQTRQA-UHFFFAOYSA-N 1 2 334.464 3.737 50 30 EHEALO N#Cc1ccc(C[N@@H+]2CCC[C@H]2c2nnc(-c3ccccc3)[nH]2)cc1 ZINC000097941243 563950855 /nfs/dbraw/zinc/95/08/55/563950855.db2.gz JPUMHKGOFNGIRT-SFHVURJKSA-N 1 2 329.407 3.680 50 30 EHEALO N#Cc1ccc(C[N@H+]2CCC[C@H]2c2nnc(-c3ccccc3)[nH]2)cc1 ZINC000097941243 563950856 /nfs/dbraw/zinc/95/08/56/563950856.db2.gz JPUMHKGOFNGIRT-SFHVURJKSA-N 1 2 329.407 3.680 50 30 EHEALO C=CCN(C(=O)c1ccnc(-n2cc[nH+]c2)c1)[C@H]1CCc2ccccc21 ZINC000058412550 564065305 /nfs/dbraw/zinc/06/53/05/564065305.db2.gz YYMHZEXLDXNOLJ-IBGZPJMESA-N 1 2 344.418 3.583 50 30 EHEALO C=CCc1ccccc1OC[C@@H](O)Cn1c[nH+]c2cc(C)c(C)cc21 ZINC000024097768 564078826 /nfs/dbraw/zinc/07/88/26/564078826.db2.gz BLWWMVZBNNVIMI-SFHVURJKSA-N 1 2 336.435 3.822 50 30 EHEALO C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@H]1CC[C@H]2[NH2+]CC#N ZINC000061992881 564129438 /nfs/dbraw/zinc/12/94/38/564129438.db2.gz WWGMIWNOEKZCJH-BNNPQOHJSA-N 1 2 330.516 3.872 50 30 biogenic EHEALO [O-]C(=[NH+][C@H]1CCc2cc(Cl)ccc21)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000328587545 564136569 /nfs/dbraw/zinc/13/65/69/564136569.db2.gz AOMMZYJEDVEINQ-INIZCTEOSA-N 1 2 344.846 3.844 50 30 EHEALO CCc1nc(C#N)c(NC[C@@H](c2ccc(F)cc2F)[NH+]2CCCC2)o1 ZINC000227155875 242123824 /nfs/dbraw/zinc/12/38/24/242123824.db2.gz BFRVVOHYNYOUDO-INIZCTEOSA-N 1 2 346.381 3.636 50 30 EHEALO COc1cccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)c1 ZINC000019835479 212074238 /nfs/dbraw/zinc/07/42/38/212074238.db2.gz MXZIKZYHUUPXLS-KGENOOAVSA-N 1 2 343.858 3.500 50 30 EHEALO C/C(=N\N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccccc1O ZINC000019791008 212067586 /nfs/dbraw/zinc/06/75/86/212067586.db2.gz WWZZKIOCWRHJIB-RCCKNPSSSA-N 1 2 343.858 3.587 50 30 EHEALO CC[C@H]1c2ccsc2CC[N@H+]1CC(=O)Nc1sccc1C#N ZINC000009112796 211041719 /nfs/dbraw/zinc/04/17/19/211041719.db2.gz RAZRQZJITPGHPW-ZDUSSCGKSA-N 1 2 331.466 3.629 50 30 EHEALO CC[C@H]1c2ccsc2CC[N@@H+]1CC(=O)Nc1sccc1C#N ZINC000009112796 211041721 /nfs/dbraw/zinc/04/17/21/211041721.db2.gz RAZRQZJITPGHPW-ZDUSSCGKSA-N 1 2 331.466 3.629 50 30 EHEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2C[NH+]2CCCC2)C1=O ZINC000013540567 258001861 /nfs/dbraw/zinc/00/18/61/258001861.db2.gz KKPNNIAMBRGIJO-YBEGLDIGSA-N 1 2 341.432 3.974 50 30 EHEALO C[N@H+](CC(=O)Nc1nncs1)Cc1cc(Cl)cc(Cl)c1 ZINC000048579552 563921672 /nfs/dbraw/zinc/92/16/72/563921672.db2.gz GPPDURZFMXWBJD-UHFFFAOYSA-N 1 2 331.228 3.565 50 30 EHEALO C[N@@H+](CC(=O)Nc1nncs1)Cc1cc(Cl)cc(Cl)c1 ZINC000048579552 563921673 /nfs/dbraw/zinc/92/16/73/563921673.db2.gz GPPDURZFMXWBJD-UHFFFAOYSA-N 1 2 331.228 3.565 50 30 EHEALO CC(C)(C)c1ccc([C@H]2CC(=O)C=C(NCCc3c[nH]c[nH+]3)C2)cc1 ZINC000100432742 563982619 /nfs/dbraw/zinc/98/26/19/563982619.db2.gz RGRKCJNYATUFGD-MRXNPFEDSA-N 1 2 337.467 3.870 50 30 EHEALO CC(C)(C)c1ccc([C@H]2CC(=O)C=C(NCCc3c[nH+]c[nH]3)C2)cc1 ZINC000100432742 563982620 /nfs/dbraw/zinc/98/26/20/563982620.db2.gz RGRKCJNYATUFGD-MRXNPFEDSA-N 1 2 337.467 3.870 50 30 EHEALO C=CCc1ccccc1OC[C@H](O)Cn1c[nH+]c2cc(C)c(C)cc21 ZINC000024097767 564078820 /nfs/dbraw/zinc/07/88/20/564078820.db2.gz BLWWMVZBNNVIMI-GOSISDBHSA-N 1 2 336.435 3.822 50 30 EHEALO CCCCCCCC(=O)O[C@@H](c1ccccc1)[C@@H]([NH3+])C(=O)OCC ZINC000070665584 564086178 /nfs/dbraw/zinc/08/61/78/564086178.db2.gz WZRJKGVNIBBKQA-MSOLQXFVSA-N 1 2 335.444 3.522 50 30 biogenic EHEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1cccc(F)c1 ZINC000002214019 564123035 /nfs/dbraw/zinc/12/30/35/564123035.db2.gz IWPSNXMMYFHKOE-WQRHYEAKSA-N 1 2 339.366 3.743 50 30 EHEALO O=C(/C=C/c1ccc(-n2cc[nH+]c2)c(F)c1)c1cccc([N+](=O)[O-])c1 ZINC000024968974 1022279087 /nfs/dbraw/zinc/27/90/87/1022279087.db2.gz VKVLIAGDPHPKMM-FNORWQNLSA-N 1 2 337.310 3.816 50 30 EHEALO C=CCn1cc(C[N@H+](Cc2ccccc2F)[C@@H](C)COC)c(C)n1 ZINC000055197372 214286766 /nfs/dbraw/zinc/28/67/66/214286766.db2.gz SXCLZWHIWHXVAI-HNNXBMFYSA-N 1 2 331.435 3.554 50 30 EHEALO C=CCn1cc(C[N@@H+](Cc2ccccc2F)[C@@H](C)COC)c(C)n1 ZINC000055197372 214286769 /nfs/dbraw/zinc/28/67/69/214286769.db2.gz SXCLZWHIWHXVAI-HNNXBMFYSA-N 1 2 331.435 3.554 50 30 EHEALO CC[C@@H](C)/[NH+]=C\c1c(Nc2ccccc2)nc2c(C)cccn2c1=O ZINC000102642183 219217508 /nfs/dbraw/zinc/21/75/08/219217508.db2.gz LGBHTVHMCNLCHI-PJMHOZITSA-N 1 2 334.423 3.964 50 30 EHEALO C[C@H](c1cccc(O)c1)[N@H+](C)Cc1nnc(-c2cccc(C#N)c2)o1 ZINC000072630266 216284604 /nfs/dbraw/zinc/28/46/04/216284604.db2.gz RCUBMCYVURXSIK-CYBMUJFWSA-N 1 2 334.379 3.507 50 30 EHEALO C[C@H](c1cccc(O)c1)[N@@H+](C)Cc1nnc(-c2cccc(C#N)c2)o1 ZINC000072630266 216284607 /nfs/dbraw/zinc/28/46/07/216284607.db2.gz RCUBMCYVURXSIK-CYBMUJFWSA-N 1 2 334.379 3.507 50 30 EHEALO Clc1ccc(C[NH+]2CCN(/N=C/C=C/c3ccco3)CC2)cc1 ZINC000019924509 212084873 /nfs/dbraw/zinc/08/48/73/212084873.db2.gz RZEULCYZOKAERR-CRVPNBAOSA-N 1 2 329.831 3.750 50 30 EHEALO COc1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000019849088 212076531 /nfs/dbraw/zinc/07/65/31/212076531.db2.gz OTQNLXDPXYVUIU-KGENOOAVSA-N 1 2 343.858 3.500 50 30 EHEALO OCC#Cc1csc(C[N@@H+](Cc2ccsc2)Cc2ccco2)c1 ZINC000055370800 527521636 /nfs/dbraw/zinc/52/16/36/527521636.db2.gz ICAAXQLOPAOTJG-UHFFFAOYSA-N 1 2 343.473 3.949 50 30 EHEALO OCC#Cc1csc(C[N@H+](Cc2ccsc2)Cc2ccco2)c1 ZINC000055370800 527521641 /nfs/dbraw/zinc/52/16/41/527521641.db2.gz ICAAXQLOPAOTJG-UHFFFAOYSA-N 1 2 343.473 3.949 50 30 EHEALO NC(Cc1ccccc1Cl)=[NH+]OCc1cccc2cccnc21 ZINC000058497868 563946706 /nfs/dbraw/zinc/94/67/06/563946706.db2.gz UBBKIWXMLGQYHR-UHFFFAOYSA-N 1 2 325.799 3.920 50 30 EHEALO C[N@H+](CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1ccco1 ZINC000014159657 563983342 /nfs/dbraw/zinc/98/33/42/563983342.db2.gz SGIKSSRWWRNBFB-UHFFFAOYSA-N 1 2 343.452 3.552 50 30 EHEALO C[N@@H+](CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1ccco1 ZINC000014159657 563983343 /nfs/dbraw/zinc/98/33/43/563983343.db2.gz SGIKSSRWWRNBFB-UHFFFAOYSA-N 1 2 343.452 3.552 50 30 EHEALO CCCN(C)c1ccc(/C=[NH+]/NC(=S)Nc2cccc(F)c2)cc1 ZINC000000263958 563989819 /nfs/dbraw/zinc/98/98/19/563989819.db2.gz XZYYRNCYVMKPCX-DEDYPNTBSA-N 1 2 344.459 3.992 50 30 EHEALO Cc1nc(CC(N)=[NH+]OCc2ccc(C(F)(F)F)cc2)cs1 ZINC000063456826 564057533 /nfs/dbraw/zinc/05/75/33/564057533.db2.gz VHAUFPLYVYLVNL-UHFFFAOYSA-N 1 2 329.347 3.502 50 30 EHEALO N#Cc1c(Cl)nsc1NCc1ccc[nH+]c1N1CCCCC1 ZINC000071832799 564175751 /nfs/dbraw/zinc/17/57/51/564175751.db2.gz BWPFNFANEXJJNX-UHFFFAOYSA-N 1 2 333.848 3.666 50 30 EHEALO O=C(/C=C/c1ccc(-n2cc[nH+]c2)c(F)c1)c1ccc([N+](=O)[O-])cc1 ZINC000024969893 1022281474 /nfs/dbraw/zinc/28/14/74/1022281474.db2.gz NIJFFGPVNYYWSR-KRXBUXKQSA-N 1 2 337.310 3.816 50 30 EHEALO C=C(Cl)C[NH+]1CCC(N(CCC)C(=O)c2cccs2)CC1 ZINC000132081893 1129061219 /nfs/dbraw/zinc/06/12/19/1129061219.db2.gz USLDENZIOQIUSG-UHFFFAOYSA-N 1 2 326.893 3.817 50 30 EHEALO CCn1c[nH+]cc1[C@H]1CCCCN1C(=O)Nc1ccc(F)c(C#N)c1 ZINC000952995361 1137485982 /nfs/dbraw/zinc/48/59/82/1137485982.db2.gz JMKQAUZDTYUVBH-MRXNPFEDSA-N 1 2 341.390 3.673 50 30 EHEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1ccc(F)cc1 ZINC000004339727 210176439 /nfs/dbraw/zinc/17/64/39/210176439.db2.gz ZMVQLRRUZYNRSH-WQRHYEAKSA-N 1 2 339.366 3.743 50 30 EHEALO CCN(CC)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)c(O)c1 ZINC000004044283 210107555 /nfs/dbraw/zinc/10/75/55/210107555.db2.gz IHSVOQFHJGLGTF-LDADJPATSA-N 1 2 328.372 3.593 50 30 EHEALO Fc1ccccc1/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000019773026 212064054 /nfs/dbraw/zinc/06/40/54/212064054.db2.gz PMIWCIFGHAZINJ-FYJGNVAPSA-N 1 2 331.822 3.631 50 30 EHEALO Cn1c[nH+]cc1CCC(=O)Nc1n[nH]c(-c2cccc3ccccc32)n1 ZINC000330032271 258002161 /nfs/dbraw/zinc/00/21/61/258002161.db2.gz KOEBOIYJCZXDBV-UHFFFAOYSA-N 1 2 346.394 3.579 50 30 EHEALO N#Cc1cnc(NCc2ccc(N3CCCCC3)[nH+]c2)c(Cl)c1 ZINC000065531571 258062994 /nfs/dbraw/zinc/06/29/94/258062994.db2.gz VYUUDULXVZVAIO-UHFFFAOYSA-N 1 2 327.819 3.604 50 30 EHEALO C=CC[N@H+](Cc1ccc(S(C)(=O)=O)cc1)Cc1ccccc1C ZINC000055099893 518784940 /nfs/dbraw/zinc/78/49/40/518784940.db2.gz AGKQGKQPCDFLQK-UHFFFAOYSA-N 1 2 329.465 3.587 50 30 EHEALO C=CC[N@@H+](Cc1ccc(S(C)(=O)=O)cc1)Cc1ccccc1C ZINC000055099893 518784947 /nfs/dbraw/zinc/78/49/47/518784947.db2.gz AGKQGKQPCDFLQK-UHFFFAOYSA-N 1 2 329.465 3.587 50 30 EHEALO NC(COc1ccccc1)=[NH+]OCc1c(Cl)cccc1Cl ZINC000058427530 563946124 /nfs/dbraw/zinc/94/61/24/563946124.db2.gz IPFKMYGXMZJXFX-UHFFFAOYSA-N 1 2 325.195 3.861 50 30 EHEALO C[C@@H](c1ccccc1Cl)[N@H+](CC(=O)NC1(C#N)CCCC1)C1CC1 ZINC000047257497 564026018 /nfs/dbraw/zinc/02/60/18/564026018.db2.gz JZRUMTYKBRONON-AWEZNQCLSA-N 1 2 345.874 3.818 50 30 EHEALO C[C@@H](c1ccccc1Cl)[N@@H+](CC(=O)NC1(C#N)CCCC1)C1CC1 ZINC000047257497 564026019 /nfs/dbraw/zinc/02/60/19/564026019.db2.gz JZRUMTYKBRONON-AWEZNQCLSA-N 1 2 345.874 3.818 50 30 EHEALO C#Cc1cccc(N(Cc2ccco2)C(=O)c2cccc3[nH+]ccn32)c1 ZINC000089261892 564084664 /nfs/dbraw/zinc/08/46/64/564084664.db2.gz JLXJVGMRIOVGSI-UHFFFAOYSA-N 1 2 341.370 3.756 50 30 EHEALO C[C@H](C(=O)Nc1ccccc1C#N)[N@H+]1CC=C(c2ccccc2)CC1 ZINC000007417865 564108177 /nfs/dbraw/zinc/10/81/77/564108177.db2.gz FBROXIKNQDEZRS-MRXNPFEDSA-N 1 2 331.419 3.675 50 30 EHEALO C[C@H](C(=O)Nc1ccccc1C#N)[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000007417865 564108178 /nfs/dbraw/zinc/10/81/78/564108178.db2.gz FBROXIKNQDEZRS-MRXNPFEDSA-N 1 2 331.419 3.675 50 30 EHEALO Cc1cc(C(F)(F)F)nn1CCn1cc[nH+]c1-c1cccc(C#N)c1 ZINC000077489399 564134283 /nfs/dbraw/zinc/13/42/83/564134283.db2.gz HHHIFRSCKJYUSK-UHFFFAOYSA-N 1 2 345.328 3.646 50 30 EHEALO C=CCOc1ccc(C[N@@H+](C)[C@H](C)c2ccncn2)c(OCC=C)c1 ZINC000055119183 214276742 /nfs/dbraw/zinc/27/67/42/214276742.db2.gz KFAXYEXTZNRAGJ-MRXNPFEDSA-N 1 2 339.439 3.799 50 30 EHEALO C=CCOc1ccc(C[N@H+](C)[C@H](C)c2ccncn2)c(OCC=C)c1 ZINC000055119183 214276746 /nfs/dbraw/zinc/27/67/46/214276746.db2.gz KFAXYEXTZNRAGJ-MRXNPFEDSA-N 1 2 339.439 3.799 50 30 EHEALO Cc1ccc(C(N)=[NH+]O[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)cc1 ZINC000055396720 214319000 /nfs/dbraw/zinc/31/90/00/214319000.db2.gz GBSNUUMVWKRWHT-INIZCTEOSA-N 1 2 339.439 3.584 50 30 EHEALO Cc1ccsc1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000019771507 212063442 /nfs/dbraw/zinc/06/34/42/212063442.db2.gz VOVVYKICEUVJND-XDHOZWIPSA-N 1 2 333.888 3.862 50 30 EHEALO Fc1ccccc1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000019771466 212062952 /nfs/dbraw/zinc/06/29/52/212062952.db2.gz FPJCKCMLPYYNAN-FYJGNVAPSA-N 1 2 331.822 3.631 50 30 EHEALO CC[C@@H](CC#N)[NH2+]CC(=O)Nc1ccc(Br)cc1Cl ZINC000328597601 258042613 /nfs/dbraw/zinc/04/26/13/258042613.db2.gz HYKWVQIESUHYMP-JTQLQIEISA-N 1 2 344.640 3.972 50 30 EHEALO C=CCc1cc(C[N@H+](C)Cc2nncn2C(C)C)ccc1OCC ZINC000055414472 519130596 /nfs/dbraw/zinc/13/05/96/519130596.db2.gz IXMQWJYPRGGSRC-UHFFFAOYSA-N 1 2 328.460 3.618 50 30 EHEALO C=CCc1cc(C[N@@H+](C)Cc2nncn2C(C)C)ccc1OCC ZINC000055414472 519130598 /nfs/dbraw/zinc/13/05/98/519130598.db2.gz IXMQWJYPRGGSRC-UHFFFAOYSA-N 1 2 328.460 3.618 50 30 EHEALO COc1ccc(C(=O)C=CNc2ccc([NH+](C)C)cc2)cc1OC ZINC000044974976 523539133 /nfs/dbraw/zinc/53/91/33/523539133.db2.gz WHUOIFQENRETEM-VAWYXSNFSA-N 1 2 326.396 3.578 50 30 EHEALO O=C1/C(=N\c2cccc(F)c2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000016524156 564089689 /nfs/dbraw/zinc/08/96/89/564089689.db2.gz OSCMUAQRCWSXCM-QOCHGBHMSA-N 1 2 337.398 3.737 50 30 EHEALO Cn1c2cc(C#N)ccc2[nH+]c1NCc1cc(F)cc2cccnc21 ZINC000170616101 564110070 /nfs/dbraw/zinc/11/00/70/564110070.db2.gz YYTNBNUJXXYIOH-UHFFFAOYSA-N 1 2 331.354 3.744 50 30 EHEALO C=CCOc1ccc(-c2nnc(SCc3cc[nH+]c(N)c3)o2)cc1 ZINC000195501679 564123517 /nfs/dbraw/zinc/12/35/17/564123517.db2.gz HWHCTYHRQATXRU-UHFFFAOYSA-N 1 2 340.408 3.571 50 30 EHEALO C[NH+](C)CN1c2ccccc2/C(=N/c2ccc3ccccc3c2)C1=O ZINC000027527877 564130262 /nfs/dbraw/zinc/13/02/62/564130262.db2.gz LOXFROZIHMMTKI-XDOYNYLZSA-N 1 2 329.403 3.826 50 30 EHEALO C=CC[N@@H+](CC(=O)Nc1c(C)cccc1[N+](=O)[O-])Cc1ccccc1 ZINC000058150518 564157764 /nfs/dbraw/zinc/15/77/64/564157764.db2.gz LKFPJBDLYRVYRF-UHFFFAOYSA-N 1 2 339.395 3.530 50 30 EHEALO C=CC[N@H+](CC(=O)Nc1c(C)cccc1[N+](=O)[O-])Cc1ccccc1 ZINC000058150518 564157765 /nfs/dbraw/zinc/15/77/65/564157765.db2.gz LKFPJBDLYRVYRF-UHFFFAOYSA-N 1 2 339.395 3.530 50 30 EHEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)cc1)O2 ZINC000020624471 212156827 /nfs/dbraw/zinc/15/68/27/212156827.db2.gz ASGXNFYBKACVIL-SXGWCWSVSA-N 1 2 329.783 3.723 50 30 EHEALO COc1ccc(C(N)=[NH+]OCc2c(Cl)cccc2Cl)cc1 ZINC000008552655 210965002 /nfs/dbraw/zinc/96/50/02/210965002.db2.gz HDUBURASMLBOIM-UHFFFAOYSA-N 1 2 325.195 3.839 50 30 EHEALO COc1cc(C#N)ccc1C[NH2+][C@@H](c1nccs1)c1ccccc1 ZINC000158084178 563983709 /nfs/dbraw/zinc/98/37/09/563983709.db2.gz MPZQBXZDUQIYLI-GOSISDBHSA-N 1 2 335.432 3.903 50 30 EHEALO CC1CC[NH+](CN2c3ccccc3C(=Nc3ccccc3)C2=O)CC1 ZINC000252630703 563998016 /nfs/dbraw/zinc/99/80/16/563998016.db2.gz VDQYHWZTJISQLS-UHFFFAOYSA-N 1 2 333.435 3.843 50 30 EHEALO C=CCn1cc(C[N@H+](C)Cc2cnn(-c3cccc(C)c3)c2)c(C)n1 ZINC000055254781 214297137 /nfs/dbraw/zinc/29/71/37/214297137.db2.gz XAEUUOWBDGYYQG-UHFFFAOYSA-N 1 2 335.455 3.504 50 30 EHEALO C=CCn1cc(C[N@@H+](C)Cc2cnn(-c3cccc(C)c3)c2)c(C)n1 ZINC000055254781 214297142 /nfs/dbraw/zinc/29/71/42/214297142.db2.gz XAEUUOWBDGYYQG-UHFFFAOYSA-N 1 2 335.455 3.504 50 30 EHEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1ccccc1F ZINC000004339734 210175711 /nfs/dbraw/zinc/17/57/11/210175711.db2.gz SZCKVQPBGKKEIV-WQRHYEAKSA-N 1 2 339.366 3.743 50 30 EHEALO N#Cc1ccccc1-c1ccc(C[N@@H+]2CCO[C@@H](c3cccnc3)C2)o1 ZINC000216360704 241186096 /nfs/dbraw/zinc/18/60/96/241186096.db2.gz LVUXUWIUPWKIEW-OAQYLSRUSA-N 1 2 345.402 3.787 50 30 EHEALO N#Cc1ccccc1-c1ccc(C[N@H+]2CCO[C@@H](c3cccnc3)C2)o1 ZINC000216360704 241186100 /nfs/dbraw/zinc/18/61/00/241186100.db2.gz LVUXUWIUPWKIEW-OAQYLSRUSA-N 1 2 345.402 3.787 50 30 EHEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccncc1)O2 ZINC000020503873 212141893 /nfs/dbraw/zinc/14/18/93/212141893.db2.gz IAINXXQOEUSHCZ-PDGQHHTCSA-N 1 2 338.407 3.635 50 30 EHEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccncc1)O2 ZINC000020503873 212141894 /nfs/dbraw/zinc/14/18/94/212141894.db2.gz IAINXXQOEUSHCZ-PDGQHHTCSA-N 1 2 338.407 3.635 50 30 EHEALO Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)NCc1[nH]cc[nH+]1 ZINC000091988686 218099207 /nfs/dbraw/zinc/09/92/07/218099207.db2.gz MLQIPLZIFRFPRQ-UHFFFAOYSA-N 1 2 347.378 3.704 50 30 EHEALO CCCCn1cc[nH+]c1[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000095364462 218297315 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O=C(NCc1ccc(N2CCCC2)[nH+]c1)c1cc(Cl)ccc1O ZINC000036739635 213115314 /nfs/dbraw/zinc/11/53/14/213115314.db2.gz CTQDYLSUWURJMN-UHFFFAOYSA-N 1 2 331.803 3.546 50 30 EHEALO Cc1cccc2c1OCC/C(=C/c1[nH+]ccn1CC(F)(F)F)C2=O ZINC000208756249 241067401 /nfs/dbraw/zinc/06/74/01/241067401.db2.gz IEEBDICDPKODEV-XFXZXTDPSA-N 1 2 336.313 3.803 50 30 EHEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1F)O2 ZINC000020624492 212157669 /nfs/dbraw/zinc/15/76/69/212157669.db2.gz LBBLWOJWYQUSIW-WQRHYEAKSA-N 1 2 341.382 3.989 50 30 EHEALO CCCCC1CCC(c2nc(C#N)c(N3CC[NH+](C)CC3)o2)CC1 ZINC000012062481 211284120 /nfs/dbraw/zinc/28/41/20/211284120.db2.gz FEEIIYMRQKVMGF-UHFFFAOYSA-N 1 2 330.476 3.762 50 30 EHEALO S=C(NC1CCCC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000082124295 563972526 /nfs/dbraw/zinc/97/25/26/563972526.db2.gz PIFVVSQZWDKWCN-RMKNXTFCSA-N 1 2 329.513 3.546 50 30 EHEALO C[C@@H](c1ccco1)[N@H+](C)CC(=O)Nc1ccccc1SCC#N ZINC000072583561 563974333 /nfs/dbraw/zinc/97/43/33/563974333.db2.gz MRCNNVJGLQQKSF-ZDUSSCGKSA-N 1 2 329.425 3.527 50 30 EHEALO C[C@@H](c1ccco1)[N@@H+](C)CC(=O)Nc1ccccc1SCC#N ZINC000072583561 563974334 /nfs/dbraw/zinc/97/43/34/563974334.db2.gz MRCNNVJGLQQKSF-ZDUSSCGKSA-N 1 2 329.425 3.527 50 30 EHEALO N#Cc1c(Cl)nsc1N1CCC[C@@H](c2[nH]c3ccccc3[nH+]2)C1 ZINC000047405393 564026283 /nfs/dbraw/zinc/02/62/83/564026283.db2.gz LVPGQRXQXAVVMD-SNVBAGLBSA-N 1 2 343.843 3.928 50 30 EHEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)o1 ZINC000013817152 564090926 /nfs/dbraw/zinc/09/09/26/564090926.db2.gz IKAXZBGIVUFFCA-YVLHZVERSA-N 1 2 325.364 3.506 50 30 EHEALO Cc1ccc(CC[C@H](C)NC(=O)N2CCCC[C@H]2c2[nH]cc[nH+]2)o1 ZINC000328587850 564136602 /nfs/dbraw/zinc/13/66/02/564136602.db2.gz BMFYHDBLLAFLLY-BBRMVZONSA-N 1 2 330.432 3.773 50 30 EHEALO C[C@@H]1CCCC[N@@H+]1CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000002886796 564152923 /nfs/dbraw/zinc/15/29/23/564152923.db2.gz MWWNFBMMPFQKBZ-CYBMUJFWSA-N 1 2 331.485 3.702 50 30 EHEALO C[C@@H]1CCCC[N@H+]1CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000002886796 564152924 /nfs/dbraw/zinc/15/29/24/564152924.db2.gz MWWNFBMMPFQKBZ-CYBMUJFWSA-N 1 2 331.485 3.702 50 30 EHEALO C=CCN(C(=O)c1ccc2[nH+]ccn2c1)c1nc2c(s1)CCCC2 ZINC000069653790 564171143 /nfs/dbraw/zinc/17/11/43/564171143.db2.gz SUXIIWZFRAAJGM-UHFFFAOYSA-N 1 2 338.436 3.502 50 30 EHEALO Cc1cccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)c1 ZINC000020190336 212109514 /nfs/dbraw/zinc/10/95/14/212109514.db2.gz CTVVDYYCAYUQTL-KGENOOAVSA-N 1 2 327.859 3.800 50 30 EHEALO Cc1sc2ncnc(N[NH+]=Cc3ccc(N(C)C)cc3)c2c1C ZINC000004819600 210286594 /nfs/dbraw/zinc/28/65/94/210286594.db2.gz NNHHHIIGUDJDOA-AWQFTUOYSA-N 1 2 325.441 3.820 50 30 EHEALO C=C(C)COc1cccc(NC(=O)N(Cc2[nH+]ccn2C)C2CC2)c1 ZINC000299788661 563929777 /nfs/dbraw/zinc/92/97/77/563929777.db2.gz ZDHDHVIWKSNTQQ-UHFFFAOYSA-N 1 2 340.427 3.572 50 30 EHEALO N#Cc1ccccc1-c1[nH+]ccn1Cc1ccc(-n2cccn2)cc1 ZINC000071752235 563982999 /nfs/dbraw/zinc/98/29/99/563982999.db2.gz ZMRMFLIXUJKAIL-UHFFFAOYSA-N 1 2 325.375 3.656 50 30 EHEALO C[C@@H](c1nnc(COc2ccc(C#N)cc2)o1)[N@H+](C)Cc1ccccc1 ZINC000521393734 564090857 /nfs/dbraw/zinc/09/08/57/564090857.db2.gz OOUULGPWNQATFJ-HNNXBMFYSA-N 1 2 348.406 3.713 50 30 EHEALO C[C@@H](c1nnc(COc2ccc(C#N)cc2)o1)[N@@H+](C)Cc1ccccc1 ZINC000521393734 564090858 /nfs/dbraw/zinc/09/08/58/564090858.db2.gz OOUULGPWNQATFJ-HNNXBMFYSA-N 1 2 348.406 3.713 50 30 EHEALO N#Cc1cccc(C[N@@H+]2CCCC[C@@H]2c2nc(-c3cccnc3)no2)c1 ZINC000065286269 564104387 /nfs/dbraw/zinc/10/43/87/564104387.db2.gz BAYJPNITAGTAPB-GOSISDBHSA-N 1 2 345.406 3.730 50 30 EHEALO N#Cc1cccc(C[N@H+]2CCCC[C@@H]2c2nc(-c3cccnc3)no2)c1 ZINC000065286269 564104388 /nfs/dbraw/zinc/10/43/88/564104388.db2.gz BAYJPNITAGTAPB-GOSISDBHSA-N 1 2 345.406 3.730 50 30 EHEALO CC1CC[NH+](CC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 ZINC000000090132 564132803 /nfs/dbraw/zinc/13/28/03/564132803.db2.gz KUKBWZZMZKCEKL-UHFFFAOYSA-N 1 2 331.485 3.559 50 30 EHEALO O=C(NCc1ccc(N2CCCCC2)[nH+]c1)[C@H]1CCc2cccnc21 ZINC000328592711 564136768 /nfs/dbraw/zinc/13/67/68/564136768.db2.gz MYHFXXDPEMAUAT-KRWDZBQOSA-N 1 2 336.439 3.653 50 30 EHEALO CC(=O)c1ccc(C#N)cc1NCCCn1c(C)[nH+]c2ccccc21 ZINC000096006351 564144539 /nfs/dbraw/zinc/14/45/39/564144539.db2.gz QGEXOXPDKXHEMW-UHFFFAOYSA-N 1 2 332.407 3.921 50 30 EHEALO N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H](c2[nH]c3ccccc3[nH+]2)C1 ZINC000022318244 564149085 /nfs/dbraw/zinc/14/90/85/564149085.db2.gz BKVQHLUFGRFGOM-ZDUSSCGKSA-N 1 2 347.378 3.727 50 30 EHEALO CN(C(=O)C[N@H+](C)Cc1ccc(Cl)s1)C1(C#N)CCCCC1 ZINC000008473578 564165394 /nfs/dbraw/zinc/16/53/94/564165394.db2.gz MVOPXUMTOJKQQV-UHFFFAOYSA-N 1 2 339.892 3.518 50 30 EHEALO CN(C(=O)C[N@@H+](C)Cc1ccc(Cl)s1)C1(C#N)CCCCC1 ZINC000008473578 564165395 /nfs/dbraw/zinc/16/53/95/564165395.db2.gz MVOPXUMTOJKQQV-UHFFFAOYSA-N 1 2 339.892 3.518 50 30 EHEALO CCN(CC)c1ccc(C=[NH+]Nc2cccc([N+](=O)[O-])c2)c(O)c1 ZINC000254624090 1018794967 /nfs/dbraw/zinc/79/49/67/1018794967.db2.gz ODLICNDBJFJWGG-UHFFFAOYSA-N 1 2 328.372 3.593 50 30 EHEALO CN(Cc1ccccc1)c1[nH+]cccc1CNc1cccc(C#N)n1 ZINC000067743025 215200376 /nfs/dbraw/zinc/20/03/76/215200376.db2.gz GTCUSFNBNCKFGJ-UHFFFAOYSA-N 1 2 329.407 3.597 50 30 EHEALO N#Cc1ccccc1CN1CC[NH+](Cc2ccc(Cl)s2)CC1 ZINC000022777182 212323061 /nfs/dbraw/zinc/32/30/61/212323061.db2.gz ZBYGLTGMVKWJFQ-UHFFFAOYSA-N 1 2 331.872 3.591 50 30 EHEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)cc1 ZINC000022625785 212313929 /nfs/dbraw/zinc/31/39/29/212313929.db2.gz HCYQBBGAGKITCV-UNOMPAQXSA-N 1 2 335.403 3.913 50 30 EHEALO CC[C@H](CC#N)[NH2+]CC(=O)Nc1ccc(Br)cc1Cl ZINC000328597602 258042744 /nfs/dbraw/zinc/04/27/44/258042744.db2.gz HYKWVQIESUHYMP-SNVBAGLBSA-N 1 2 344.640 3.972 50 30 EHEALO Cc1[nH+]c2ccccc2n1C1CCN(c2ccc(C)c(C#N)n2)CC1 ZINC000328588269 258045372 /nfs/dbraw/zinc/04/53/72/258045372.db2.gz ADSAILUVSOWKIT-UHFFFAOYSA-N 1 2 331.423 3.761 50 30 EHEALO C=CC[C@H](C)C(=O)N1CCC(n2c(C)[nH+]c3ccc(F)cc32)CC1 ZINC000034915185 563484329 /nfs/dbraw/zinc/48/43/29/563484329.db2.gz TXYIKUDUMOIRLM-ZDUSSCGKSA-N 1 2 329.419 3.860 50 30 EHEALO N#Cc1c(F)cccc1N1CC[NH+](Cc2ccc(F)cc2Cl)CC1 ZINC000032913762 563807134 /nfs/dbraw/zinc/80/71/34/563807134.db2.gz DAAAWVALGPFTSH-UHFFFAOYSA-N 1 2 347.796 3.812 50 30 EHEALO Cc1cc(C)c(C#N)c(N2CCC[C@H](c3[nH]c4ccccc4[nH+]3)C2)n1 ZINC000014309376 563983940 /nfs/dbraw/zinc/98/39/40/563983940.db2.gz LSXLWDIPZYNLIV-HNNXBMFYSA-N 1 2 331.423 3.830 50 30 EHEALO N#Cc1c(N)n2c(cc1-c1ccc([N+](=O)[O-])cc1)[nH+]c1ccccc12 ZINC000005827037 564056512 /nfs/dbraw/zinc/05/65/12/564056512.db2.gz FLGYISZURHAZHY-UHFFFAOYSA-N 1 2 329.319 3.517 50 30 EHEALO C[C@@H]1C[N@H+](Cc2cn3ccccc3c2C#N)C[C@H](c2ccccc2)O1 ZINC000070036645 564173419 /nfs/dbraw/zinc/17/34/19/564173419.db2.gz BMDXASIDODXENP-IIBYNOLFSA-N 1 2 331.419 3.773 50 30 EHEALO C[C@@H]1C[N@@H+](Cc2cn3ccccc3c2C#N)C[C@H](c2ccccc2)O1 ZINC000070036645 564173420 /nfs/dbraw/zinc/17/34/20/564173420.db2.gz BMDXASIDODXENP-IIBYNOLFSA-N 1 2 331.419 3.773 50 30 EHEALO CN1c2ccccc2C(C)(C)/C1=C/C(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000083817815 1031221028 /nfs/dbraw/zinc/22/10/28/1031221028.db2.gz BOCKLHRHQWMGKB-HMAPJEAMSA-N 1 2 346.474 3.925 50 30 EHEALO CN1c2ccccc2C(C)(C)/C1=C/C(=O)C[N@H+]1CCc2ccccc2C1 ZINC000083817815 1031221043 /nfs/dbraw/zinc/22/10/43/1031221043.db2.gz BOCKLHRHQWMGKB-HMAPJEAMSA-N 1 2 346.474 3.925 50 30 EHEALO COc1ccccc1C(C)(C)[NH2+]Cc1nnc(-c2cccc(C#N)c2)o1 ZINC000072607564 216281040 /nfs/dbraw/zinc/28/10/40/216281040.db2.gz YSMNKUVGFYIYQQ-UHFFFAOYSA-N 1 2 348.406 3.642 50 30 EHEALO C#CC[N@H+](Cc1nnc(-c2ccccc2)o1)[C@H]1CCc2ccccc21 ZINC000047405999 518261760 /nfs/dbraw/zinc/26/17/60/518261760.db2.gz JVSDOIXNQBEEAB-IBGZPJMESA-N 1 2 329.403 3.859 50 30 EHEALO C#CC[N@@H+](Cc1nnc(-c2ccccc2)o1)[C@H]1CCc2ccccc21 ZINC000047405999 518261771 /nfs/dbraw/zinc/26/17/71/518261771.db2.gz JVSDOIXNQBEEAB-IBGZPJMESA-N 1 2 329.403 3.859 50 30 EHEALO COc1cc(N[NH+]=Cc2ccc(N(C)C)cc2)nc(-c2ccccc2)n1 ZINC000005319316 564002581 /nfs/dbraw/zinc/00/25/81/564002581.db2.gz OVJDMJYLRLBDJF-KGENOOAVSA-N 1 2 347.422 3.664 50 30 EHEALO C[N@H+](CC(=O)Nc1nccs1)Cc1ccc(Br)s1 ZINC000048234268 564030097 /nfs/dbraw/zinc/03/00/97/564030097.db2.gz ODYVOIMQFFFUCO-UHFFFAOYSA-N 1 2 346.275 3.687 50 30 EHEALO C[N@@H+](CC(=O)Nc1nccs1)Cc1ccc(Br)s1 ZINC000048234268 564030098 /nfs/dbraw/zinc/03/00/98/564030098.db2.gz ODYVOIMQFFFUCO-UHFFFAOYSA-N 1 2 346.275 3.687 50 30 EHEALO Cc1cc(C)n(Cc2cccc(C(N)=[NH+]OCc3ccccc3C)c2)n1 ZINC000063510080 564057700 /nfs/dbraw/zinc/05/77/00/564057700.db2.gz UVNXCUCZBJXAPS-UHFFFAOYSA-N 1 2 348.450 3.694 50 30 EHEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccs1)O2 ZINC000020504072 212141489 /nfs/dbraw/zinc/14/14/89/212141489.db2.gz IDOCEMKODKCACE-YBEGLDIGSA-N 1 2 329.421 3.912 50 30 EHEALO [NH2+]=C(NOC(=O)c1cccc(Cl)c1)c1cccc(C(F)(F)F)c1 ZINC000004389872 526810019 /nfs/dbraw/zinc/81/00/19/526810019.db2.gz HUPDLMLORUQVCJ-UHFFFAOYSA-N 1 2 342.704 3.836 50 30 EHEALO COc1ccc(OC)c(/C=C\C(=O)c2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000097475339 563640250 /nfs/dbraw/zinc/64/02/50/563640250.db2.gz VRZSQOWXLCCLST-UITAMQMPSA-N 1 2 334.375 3.786 50 30 EHEALO C[C@H](Nc1[nH+]cnc2c1cnn2CCC#N)c1cc2ccccc2o1 ZINC000097200334 563970435 /nfs/dbraw/zinc/97/04/35/563970435.db2.gz QEAABACVTFNOLS-LBPRGKRZSA-N 1 2 332.367 3.659 50 30 EHEALO Cc1[nH]cc(-c2c(C)c(-c3ccc(Cl)s3)nc(N)c2C#N)[nH+]1 ZINC000071763137 563983036 /nfs/dbraw/zinc/98/30/36/563983036.db2.gz DDYOOGAHNSHTEQ-UHFFFAOYSA-N 1 2 329.816 3.924 50 30 EHEALO C[N@@H+]1CCc2c(C#N)c(NC(=O)Nc3cccc(Cl)c3)sc2C1 ZINC000006759899 564097322 /nfs/dbraw/zinc/09/73/22/564097322.db2.gz NVGUDRWFHUGEPI-UHFFFAOYSA-N 1 2 346.843 3.905 50 30 EHEALO C[N@H+]1CCc2c(C#N)c(NC(=O)Nc3cccc(Cl)c3)sc2C1 ZINC000006759899 564097323 /nfs/dbraw/zinc/09/73/23/564097323.db2.gz NVGUDRWFHUGEPI-UHFFFAOYSA-N 1 2 346.843 3.905 50 30 EHEALO C=CCN(Cc1cccc(C#N)c1)C(=O)c1ccc2[nH+]c(C)n(C)c2c1 ZINC000355319540 564159344 /nfs/dbraw/zinc/15/93/44/564159344.db2.gz QSPJSTHYACVFBM-UHFFFAOYSA-N 1 2 344.418 3.582 50 30 EHEALO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2[NH2+]CC#N ZINC000059409791 564161203 /nfs/dbraw/zinc/16/12/03/564161203.db2.gz WWGMIWNOEKZCJH-OIFNNXFWSA-N 1 2 330.516 3.872 50 30 biogenic EHEALO [NH2+]=C(NOC(=O)Cc1cccc2ccccc21)c1ccccc1Cl ZINC000004689287 526807969 /nfs/dbraw/zinc/80/79/69/526807969.db2.gz ZIGHUORKKBTGBI-UHFFFAOYSA-N 1 2 338.794 3.899 50 30 EHEALO CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)C[NH+]3CCCC3)sc2C1 ZINC000002487576 564017687 /nfs/dbraw/zinc/01/76/87/564017687.db2.gz LOMIKQNMGVLLCU-ZDUSSCGKSA-N 1 2 345.512 3.805 50 30 EHEALO CC[NH+](CC)Cc1c2c(c(C)cc1O)C(=O)/C(=C/c1ccncc1)O2 ZINC000020573501 212148853 /nfs/dbraw/zinc/14/88/53/212148853.db2.gz OTZPYYYUGSZEMX-BOPFTXTBSA-N 1 2 338.407 3.554 50 30 EHEALO C=CCN1c2ccccc2[N@H+](CC(=O)c2ccc(Cl)cc2)C1=N ZINC000019851973 212076240 /nfs/dbraw/zinc/07/62/40/212076240.db2.gz NPCPGTWSEJGSSN-UHFFFAOYSA-N 1 2 325.799 3.645 50 30 EHEALO C=CCN1c2ccccc2[N@@H+](CC(=O)c2ccc(Cl)cc2)C1=N ZINC000019851973 212076241 /nfs/dbraw/zinc/07/62/41/212076241.db2.gz NPCPGTWSEJGSSN-UHFFFAOYSA-N 1 2 325.799 3.645 50 30 EHEALO N#C[C@@H](C(=O)C[NH+]1CCC(Cc2ccccc2)CC1)c1ccccc1 ZINC000004838740 526489599 /nfs/dbraw/zinc/48/95/99/526489599.db2.gz ZSYMMCPIBXUXPB-OAQYLSRUSA-N 1 2 332.447 3.818 50 30 EHEALO Cc1cc([C@@H](C)Nc2[nH+]cnc3c2cnn3CCC#N)c(C)s1 ZINC000097200080 563970428 /nfs/dbraw/zinc/97/04/28/563970428.db2.gz REDFBGFWCMOZSZ-LLVKDONJSA-N 1 2 326.429 3.591 50 30 EHEALO C=CCN(C(=O)c1ccnc(-n2cc[nH+]c2)c1)[C@@H]1CCc2ccccc21 ZINC000058412548 564065309 /nfs/dbraw/zinc/06/53/09/564065309.db2.gz YYMHZEXLDXNOLJ-LJQANCHMSA-N 1 2 344.418 3.583 50 30 EHEALO CC1(C)C[C@H](NC(=O)C[C@@H](c2[nH]cc[nH+]2)c2ccccc2)CCO1 ZINC000328592867 564136760 /nfs/dbraw/zinc/13/67/60/564136760.db2.gz PTNHHNNWLHDIDA-HZPDHXFCSA-N 1 2 327.428 3.846 50 30 EHEALO N#Cc1ccc(-c2c(-c3ccccc3)ncn2CCn2cc[nH+]c2)cc1 ZINC000065376016 1132060640 /nfs/dbraw/zinc/06/06/40/1132060640.db2.gz UJTYMFZMASERJT-UHFFFAOYSA-N 1 2 339.402 3.985 50 30 EHEALO Cc1cc(C)cc(N(CCC#N)C(=O)C[N@@H+](C)Cc2ccsc2)c1 ZINC000012867398 524408259 /nfs/dbraw/zinc/40/82/59/524408259.db2.gz CUOIKXDWBUQQGO-UHFFFAOYSA-N 1 2 341.480 3.744 50 30 EHEALO Cc1cc(C)cc(N(CCC#N)C(=O)C[N@H+](C)Cc2ccsc2)c1 ZINC000012867398 524408268 /nfs/dbraw/zinc/40/82/68/524408268.db2.gz CUOIKXDWBUQQGO-UHFFFAOYSA-N 1 2 341.480 3.744 50 30 EHEALO Cc1cccc2c1ncc(C#N)c2NCc1ccc(-n2cc[nH+]c2)nc1 ZINC000071922418 563648359 /nfs/dbraw/zinc/64/83/59/563648359.db2.gz DJAQOKBERINUBB-UHFFFAOYSA-N 1 2 340.390 3.608 50 30 EHEALO Cc1[nH+]c2cc(NC(=O)CSCC#N)ccc2n1-c1ccccc1 ZINC000032947106 563864097 /nfs/dbraw/zinc/86/40/97/563864097.db2.gz FVZFWGVLAWVPHW-UHFFFAOYSA-N 1 2 336.420 3.529 50 30 EHEALO C=CCn1c(C)nn(C[N@H+]2CCC[C@@H]2c2ccc(OC)cc2)c1=S ZINC000014197170 564074105 /nfs/dbraw/zinc/07/41/05/564074105.db2.gz IDSINAMMDWOVTQ-QGZVFWFLSA-N 1 2 344.484 3.712 50 30 EHEALO C=CCn1c(C)nn(C[N@@H+]2CCC[C@@H]2c2ccc(OC)cc2)c1=S ZINC000014197170 564074106 /nfs/dbraw/zinc/07/41/06/564074106.db2.gz IDSINAMMDWOVTQ-QGZVFWFLSA-N 1 2 344.484 3.712 50 30 EHEALO C(=C/c1ccc2c(c1)OCO2)\C=[NH+]\c1ccc(N2CCOCC2)cc1 ZINC000004045487 564160227 /nfs/dbraw/zinc/16/02/27/564160227.db2.gz PGFDXYAHXHIQOK-NNYRQTCXSA-N 1 2 336.391 3.668 50 30 EHEALO COc1ccc(C2(CNC(=O)[C@H]3CCn4c[nH+]cc4C3)CCC2)cc1 ZINC000329759923 1040684349 /nfs/dbraw/zinc/68/43/49/1040684349.db2.gz PMCOMFQHZCECRG-HNNXBMFYSA-N 1 2 339.439 3.533 50 30 EHEALO O=C1/C(=N/c2ccc(F)cc2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000020036706 212096441 /nfs/dbraw/zinc/09/64/41/212096441.db2.gz GRJXNLDOFBNMHM-ZBJSNUHESA-N 1 2 337.398 3.737 50 30 EHEALO C/C(=N/N1CC[NH+](Cc2ccccc2Cl)CC1)c1ccccc1 ZINC000019825895 212073056 /nfs/dbraw/zinc/07/30/56/212073056.db2.gz JMVXKOXUFLDKMS-PGMHBOJBSA-N 1 2 327.859 3.882 50 30 EHEALO N#Cc1ccc(C(=O)N2CCC(c3[nH+]ccn3CC3CCC3)CC2)cc1 ZINC000092062371 218112098 /nfs/dbraw/zinc/11/20/98/218112098.db2.gz STNPBGZPBUKPAT-UHFFFAOYSA-N 1 2 348.450 3.575 50 30 EHEALO CC[C@@H]1c2ccsc2CC[N@H+]1CC(=O)Nc1ccccc1C#N ZINC000009363840 211073917 /nfs/dbraw/zinc/07/39/17/211073917.db2.gz NBCULZNLLXOFFS-MRXNPFEDSA-N 1 2 325.437 3.568 50 30 EHEALO CC[C@@H]1c2ccsc2CC[N@@H+]1CC(=O)Nc1ccccc1C#N ZINC000009363840 211073918 /nfs/dbraw/zinc/07/39/18/211073918.db2.gz NBCULZNLLXOFFS-MRXNPFEDSA-N 1 2 325.437 3.568 50 30 EHEALO C=CCCC(=O)N(CCCn1cc[nH+]c1)Cc1ccc(OCC)cc1 ZINC000069369697 258005884 /nfs/dbraw/zinc/00/58/84/258005884.db2.gz DEOLJAAHHJOUAT-UHFFFAOYSA-N 1 2 341.455 3.667 50 30 EHEALO CCN(C(=O)CO[NH+]=C(N)c1ccccc1)c1cccc2ccccc21 ZINC000020887340 519916426 /nfs/dbraw/zinc/91/64/26/519916426.db2.gz GTYPVOQCRXAGKL-UHFFFAOYSA-N 1 2 347.418 3.530 50 30 EHEALO NC(=[NH+]OCc1cc(-c2ccccc2)on1)c1ccc(Cl)cc1 ZINC000039992610 526805151 /nfs/dbraw/zinc/80/51/51/526805151.db2.gz JXLRXUIWRQVGIP-UHFFFAOYSA-N 1 2 327.771 3.832 50 30 EHEALO CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000071916325 563621443 /nfs/dbraw/zinc/62/14/43/563621443.db2.gz QIYBPVRIFBTYJU-NYYWCZLTSA-N 1 2 331.375 3.727 50 30 EHEALO C[C@@H](C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C)[N@@H+]1CCOc2cc(O)ccc2C1 ZINC000329187705 563996053 /nfs/dbraw/zinc/99/60/53/563996053.db2.gz QDRVBBFIRCBEMG-LLDVTBCESA-N 1 2 346.471 3.756 50 30 EHEALO C[C@@H](C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C)[N@H+]1CCOc2cc(O)ccc2C1 ZINC000329187705 563996054 /nfs/dbraw/zinc/99/60/54/563996054.db2.gz QDRVBBFIRCBEMG-LLDVTBCESA-N 1 2 346.471 3.756 50 30 EHEALO CCCCc1[nH+]c2ccccc2n1CC(=O)Nc1cccc(C#N)c1 ZINC000012529156 564058192 /nfs/dbraw/zinc/05/81/92/564058192.db2.gz QQWOAWQIBXIIJM-UHFFFAOYSA-N 1 2 332.407 3.889 50 30 EHEALO C=C(Br)Cn1c(C[NH+]2CCCCC2)nc2ccccc21 ZINC000015831608 564075906 /nfs/dbraw/zinc/07/59/06/564075906.db2.gz AYZHOJOJKIOHLN-UHFFFAOYSA-N 1 2 334.261 3.931 50 30 EHEALO N#Cc1cccnc1NCc1ccc[nH+]c1N1CCc2ccccc2C1 ZINC000067688689 564134876 /nfs/dbraw/zinc/13/48/76/564134876.db2.gz IYDWOBJGBJYUOG-UHFFFAOYSA-N 1 2 341.418 3.523 50 30 EHEALO CCc1nc(C#N)c(NC[C@H](c2ccc(F)cc2F)[NH+]2CCCC2)o1 ZINC000227155882 242123258 /nfs/dbraw/zinc/12/32/58/242123258.db2.gz BFRVVOHYNYOUDO-MRXNPFEDSA-N 1 2 346.381 3.636 50 30 EHEALO Cc1ccccc1/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000019879675 212078205 /nfs/dbraw/zinc/07/82/05/212078205.db2.gz UIOPAVMKFJOFCQ-KGENOOAVSA-N 1 2 327.859 3.800 50 30 EHEALO C=CCN(Cc1[nH+]ccn1Cc1ccccc1Cl)C(=O)C1CC1 ZINC000006689891 258044122 /nfs/dbraw/zinc/04/41/22/258044122.db2.gz HFTZDGRVXADMIO-UHFFFAOYSA-N 1 2 329.831 3.509 50 30 EHEALO NC(Cc1ccccc1)=[NH+]OCc1ccc(Br)cc1F ZINC000071939154 563848648 /nfs/dbraw/zinc/84/86/48/563848648.db2.gz MULGBPIHEJOAGJ-UHFFFAOYSA-N 1 2 337.192 3.620 50 30 EHEALO O=C1/C(=N\c2ccc(Cl)cc2)c2ccccc2N1C[NH+]1CCCC1 ZINC000016524192 563976592 /nfs/dbraw/zinc/97/65/92/563976592.db2.gz ZOURJISQPKWYDD-UZYVYHOESA-N 1 2 339.826 3.861 50 30 EHEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1cccs1 ZINC000002433942 564135131 /nfs/dbraw/zinc/13/51/31/564135131.db2.gz YBTFPXGOYPMCGW-YBEGLDIGSA-N 1 2 327.405 3.666 50 30 EHEALO Cc1[nH+]c2ccccc2n1Cc1cc(NC(=O)CC#N)ccc1Cl ZINC000390834123 564138916 /nfs/dbraw/zinc/13/89/16/564138916.db2.gz SKHWCBAQPSXUGY-UHFFFAOYSA-N 1 2 338.798 3.899 50 30 EHEALO C[C@H]1CCc2c(C#N)c(NC(=O)C[N@@H+]3CCCC[C@@H]3C)sc2C1 ZINC000002633906 564151523 /nfs/dbraw/zinc/15/15/23/564151523.db2.gz HCWCJKVCDIZVRX-STQMWFEESA-N 1 2 331.485 3.557 50 30 EHEALO C[C@H]1CCc2c(C#N)c(NC(=O)C[N@H+]3CCCC[C@@H]3C)sc2C1 ZINC000002633906 564151524 /nfs/dbraw/zinc/15/15/24/564151524.db2.gz HCWCJKVCDIZVRX-STQMWFEESA-N 1 2 331.485 3.557 50 30 EHEALO Cc1cc(O)c(C[NH+](C)C)c2c1C(=O)/C(=C/c1ccccc1F)O2 ZINC000020573245 212148566 /nfs/dbraw/zinc/14/85/66/212148566.db2.gz KLYAORNCAOLEDM-SXGWCWSVSA-N 1 2 327.355 3.518 50 30 EHEALO Cc1cc(NN=Cc2ccc(F)cc2)nc(NCc2ccccc2)[nH+]1 ZINC000004837586 210293072 /nfs/dbraw/zinc/29/30/72/210293072.db2.gz OFVWSWOGBFORDU-LPYMAVHISA-N 1 2 335.386 3.982 50 30 EHEALO N#Cc1ccc(NCc2ccc(N3CCc4ccccc4C3)[nH+]c2)nc1 ZINC000048356411 132428738 /nfs/dbraw/zinc/42/87/38/132428738.db2.gz UOGLDOSWVUEFFB-UHFFFAOYSA-N 1 2 341.418 3.523 50 30 EHEALO CC(C)c1ccc(OCC(=O)ONC(=[NH2+])c2ccccc2Cl)cc1 ZINC000005066680 519838069 /nfs/dbraw/zinc/83/80/69/519838069.db2.gz ZGCNTRCFLFGEBM-UHFFFAOYSA-N 1 2 346.814 3.706 50 30 EHEALO C[C@H](c1ccco1)[N@H+](C)CC(=O)Nc1ccccc1SCC#N ZINC000072583562 563974342 /nfs/dbraw/zinc/97/43/42/563974342.db2.gz MRCNNVJGLQQKSF-CYBMUJFWSA-N 1 2 329.425 3.527 50 30 EHEALO C[C@H](c1ccco1)[N@@H+](C)CC(=O)Nc1ccccc1SCC#N ZINC000072583562 563974343 /nfs/dbraw/zinc/97/43/43/563974343.db2.gz MRCNNVJGLQQKSF-CYBMUJFWSA-N 1 2 329.425 3.527 50 30 EHEALO Cc1[nH]cc(-c2c(C#N)c(N)nc3c2C[C@H](c2ccccc2)CC3)[nH+]1 ZINC000071750257 563983004 /nfs/dbraw/zinc/98/30/04/563983004.db2.gz IDDRMGGOBBZRNT-CQSZACIVSA-N 1 2 329.407 3.507 50 30 EHEALO C[C@@H]1C[N@H+](Cc2cn3ccccc3c2C#N)C[C@@H](c2ccccc2)O1 ZINC000063587308 564073336 /nfs/dbraw/zinc/07/33/36/564073336.db2.gz BMDXASIDODXENP-IERDGZPVSA-N 1 2 331.419 3.773 50 30 EHEALO C[C@@H]1C[N@@H+](Cc2cn3ccccc3c2C#N)C[C@@H](c2ccccc2)O1 ZINC000063587308 564073337 /nfs/dbraw/zinc/07/33/37/564073337.db2.gz BMDXASIDODXENP-IERDGZPVSA-N 1 2 331.419 3.773 50 30 EHEALO C[N@H+](CC(=O)Nc1c(Cl)cccc1Cl)Cc1cccc(C#N)c1 ZINC000008152391 564100211 /nfs/dbraw/zinc/10/02/11/564100211.db2.gz DODROCNRZREKBR-UHFFFAOYSA-N 1 2 348.233 3.936 50 30 EHEALO C[N@@H+](CC(=O)Nc1c(Cl)cccc1Cl)Cc1cccc(C#N)c1 ZINC000008152391 564100212 /nfs/dbraw/zinc/10/02/12/564100212.db2.gz DODROCNRZREKBR-UHFFFAOYSA-N 1 2 348.233 3.936 50 30 EHEALO C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@H]2[NH2+]CC#N ZINC000524730136 564103725 /nfs/dbraw/zinc/10/37/25/564103725.db2.gz WWGMIWNOEKZCJH-GAJPOIFQSA-N 1 2 330.516 3.872 50 30 biogenic EHEALO Cc1ccc(-c2nc(CO[NH+]=C(N)Cc3csc(C)n3)cs2)o1 ZINC000065498119 564106556 /nfs/dbraw/zinc/10/65/56/564106556.db2.gz YZMJHIBZXGQUHN-UHFFFAOYSA-N 1 2 348.453 3.508 50 30 EHEALO COc1ccc(C=Nn2cc(-c3ccc(Cl)cc3)[nH+]c2N)cc1 ZINC000008574882 564165777 /nfs/dbraw/zinc/16/57/77/564165777.db2.gz CLTKGVKXXIDAGR-UHFFFAOYSA-N 1 2 326.787 3.677 50 30 EHEALO COc1cccc([C@H](Nc2cccc(F)c2C#N)c2[nH+]ccn2C)c1 ZINC000022263002 212285815 /nfs/dbraw/zinc/28/58/15/212285815.db2.gz FKDUCZHXTBKZEK-SFHVURJKSA-N 1 2 336.370 3.641 50 30 EHEALO C/C(=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(O)cc1 ZINC000020065875 212099462 /nfs/dbraw/zinc/09/94/62/212099462.db2.gz BZFLKIWGNVQLMN-QNGOZBTKSA-N 1 2 343.858 3.587 50 30 EHEALO Cc1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000019879394 212078485 /nfs/dbraw/zinc/07/84/85/212078485.db2.gz KKUNVVAVHXAQOB-KGENOOAVSA-N 1 2 327.859 3.800 50 30 EHEALO C/C(=N\N1CC[NH+](Cc2ccccc2Cl)CC1)c1ccccc1O ZINC000019791070 212067881 /nfs/dbraw/zinc/06/78/81/212067881.db2.gz USDAOGBMSFWGHD-RCCKNPSSSA-N 1 2 343.858 3.587 50 30 EHEALO CCc1nnc(NC(=O)C[NH+]2CCC(Cc3ccccc3)CC2)s1 ZINC000020213801 522721281 /nfs/dbraw/zinc/72/12/81/522721281.db2.gz HQFCIGPWYQRDAU-UHFFFAOYSA-N 1 2 344.484 3.643 50 30 EHEALO Cc1cc(C)nc(NC(=[NH2+])Nc2ccc(OCCC(C)C)cc2)n1 ZINC000013110601 563688192 /nfs/dbraw/zinc/68/81/92/563688192.db2.gz NJRVSPYIBGUOCS-UHFFFAOYSA-N 1 2 327.432 3.577 50 30 EHEALO CCCCCOc1ccc(NC(=[NH2+])Nc2nc(C)cc(C)n2)cc1 ZINC000054097285 563932784 /nfs/dbraw/zinc/93/27/84/563932784.db2.gz QSABQGQZCAHCHR-UHFFFAOYSA-N 1 2 327.432 3.721 50 30 EHEALO C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@H]2[NH2+]CC#N ZINC000253500117 564132828 /nfs/dbraw/zinc/13/28/28/564132828.db2.gz WWGMIWNOEKZCJH-LRHPIFBUSA-N 1 2 330.516 3.872 50 30 biogenic EHEALO Cc1cc(OCCCC(=O)N[C@](C)(C#N)C[NH+](C)C)ccc1Cl ZINC000328595061 564136797 /nfs/dbraw/zinc/13/67/97/564136797.db2.gz JSCQVGWEBBAUML-QGZVFWFLSA-N 1 2 337.851 3.608 50 30 EHEALO COc1ccc(C(=O)/C=C/c2c[nH+]c3cc(C)ccn23)cc1NC(C)=O ZINC000078876739 1016583306 /nfs/dbraw/zinc/58/33/06/1016583306.db2.gz YXRDDZPXWMHUGN-AATRIKPKSA-N 1 2 349.390 3.506 50 30 EHEALO C[N@H+](Cc1cnn(Cc2ccccc2)c1)Cc1ccc(C#N)cc1F ZINC000053906635 214204828 /nfs/dbraw/zinc/20/48/28/214204828.db2.gz ANPWREVHLJCQRQ-UHFFFAOYSA-N 1 2 334.398 3.574 50 30 EHEALO C[N@@H+](Cc1cnn(Cc2ccccc2)c1)Cc1ccc(C#N)cc1F ZINC000053906635 214204832 /nfs/dbraw/zinc/20/48/32/214204832.db2.gz ANPWREVHLJCQRQ-UHFFFAOYSA-N 1 2 334.398 3.574 50 30 EHEALO CCn1cc(C[N@@H+]2CCC[C@@H]2c2nc(-c3ccccc3)no2)cc1C#N ZINC000072135224 216023630 /nfs/dbraw/zinc/02/36/30/216023630.db2.gz INRPXWLANPAENW-GOSISDBHSA-N 1 2 347.422 3.767 50 30 EHEALO CCn1cc(C[N@H+]2CCC[C@@H]2c2nc(-c3ccccc3)no2)cc1C#N ZINC000072135224 216023633 /nfs/dbraw/zinc/02/36/33/216023633.db2.gz INRPXWLANPAENW-GOSISDBHSA-N 1 2 347.422 3.767 50 30 EHEALO COc1cccc([C@@H](Nc2cccc(F)c2C#N)c2[nH+]ccn2C)c1 ZINC000022262998 212286124 /nfs/dbraw/zinc/28/61/24/212286124.db2.gz FKDUCZHXTBKZEK-GOSISDBHSA-N 1 2 336.370 3.641 50 30 EHEALO Cc1ccsc1/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000019773043 212064857 /nfs/dbraw/zinc/06/48/57/212064857.db2.gz BNHFDBNCDAQCFH-XDHOZWIPSA-N 1 2 333.888 3.862 50 30 EHEALO C=CC[N@@H+](Cc1csc(-c2ncccn2)n1)Cc1cccs1 ZINC000051262524 258015302 /nfs/dbraw/zinc/01/53/02/258015302.db2.gz ZRBSWJBMNYDWRG-UHFFFAOYSA-N 1 2 328.466 3.850 50 30 EHEALO C=CC[N@H+](Cc1csc(-c2ncccn2)n1)Cc1cccs1 ZINC000051262524 258015304 /nfs/dbraw/zinc/01/53/04/258015304.db2.gz ZRBSWJBMNYDWRG-UHFFFAOYSA-N 1 2 328.466 3.850 50 30 EHEALO [NH2+]=C(COc1ccc(Cl)cc1Cl)NOC(=O)c1ccccc1 ZINC000004389753 526812153 /nfs/dbraw/zinc/81/21/53/526812153.db2.gz FNORLWXRXSRDJT-UHFFFAOYSA-N 1 2 339.178 3.501 50 30 EHEALO CCc1nc(CNC(=O)N2CCCC[C@@H]2c2[nH+]ccn2CC)cs1 ZINC000328587707 564136537 /nfs/dbraw/zinc/13/65/37/564136537.db2.gz FPJIFCRAOYZCGV-CQSZACIVSA-N 1 2 347.488 3.563 50 30 EHEALO C[C@@H](c1nc2ccccc2o1)[NH+]1CCN(c2ccccc2C#N)CC1 ZINC000181053949 1124496945 /nfs/dbraw/zinc/49/69/45/1124496945.db2.gz CZPOURHCANMOCX-HNNXBMFYSA-N 1 2 332.407 3.583 50 30 EHEALO Clc1ccc(C[NH+]2CCN(/N=C/C=C\c3ccco3)CC2)cc1 ZINC000022147680 212280791 /nfs/dbraw/zinc/28/07/91/212280791.db2.gz RZEULCYZOKAERR-WNTDWIKMSA-N 1 2 329.831 3.750 50 30 EHEALO Cc1cccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000020189216 212109842 /nfs/dbraw/zinc/10/98/42/212109842.db2.gz VMCAENBAGVAOGA-KGENOOAVSA-N 1 2 327.859 3.800 50 30 EHEALO COc1ccccc1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000019790567 212067510 /nfs/dbraw/zinc/06/75/10/212067510.db2.gz XTUYRHZGUBVRJJ-KGENOOAVSA-N 1 2 343.858 3.500 50 30 EHEALO C(=Cc1ccccc1)C=[NH+]n1cnnc1N=NC=CCc1ccccc1 ZINC000013426987 258056212 /nfs/dbraw/zinc/05/62/12/258056212.db2.gz MCOBYYTXIFWZMI-DRNILUHMSA-N 1 2 342.406 3.937 50 30 EHEALO CC[C@@H](C)[N@@H+](Cc1ccccc1C#N)Cc1nc2ccccc2c(=O)[nH]1 ZINC000069969965 563892458 /nfs/dbraw/zinc/89/24/58/563892458.db2.gz ZPXKEFFOJFQRNW-OAHLLOKOSA-N 1 2 346.434 3.595 50 30 EHEALO CC[C@@H](C)[N@H+](Cc1ccccc1C#N)Cc1nc2ccccc2c(=O)[nH]1 ZINC000069969965 563892462 /nfs/dbraw/zinc/89/24/62/563892462.db2.gz ZPXKEFFOJFQRNW-OAHLLOKOSA-N 1 2 346.434 3.595 50 30 EHEALO Cc1ccccc1-c1noc([C@H](C)O[NH+]=C(N)Cc2ccccc2)n1 ZINC000072305380 563914767 /nfs/dbraw/zinc/91/47/67/563914767.db2.gz PPTKSQRLFUYJOX-AWEZNQCLSA-N 1 2 336.395 3.638 50 30 EHEALO Cc1ccc([C@@H]2OCCC[C@@H]2NC(=O)[C@H]2CCn3c[nH+]cc3C2)cc1 ZINC000328930246 563974444 /nfs/dbraw/zinc/97/44/44/563974444.db2.gz HJGYAPBWWGHYNE-WDSOQIARSA-N 1 2 339.439 3.631 50 30 EHEALO CCc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000015597605 564069199 /nfs/dbraw/zinc/06/91/99/564069199.db2.gz LVIAAXRCIGYWND-UHFFFAOYSA-N 1 2 338.798 3.762 50 30 EHEALO NC(=[NH+]OCc1ccccc1C(F)(F)F)c1ccc(F)c(F)c1 ZINC000065205273 564102656 /nfs/dbraw/zinc/10/26/56/564102656.db2.gz LHWUAKGRRUDKAO-UHFFFAOYSA-N 1 2 330.256 3.821 50 30 EHEALO C[C@H](C(=O)Nc1ccc(Oc2cccc(C#N)c2)cc1)n1cc[nH+]c1 ZINC000066840712 215084992 /nfs/dbraw/zinc/08/49/92/215084992.db2.gz WOXRTIDGBFYYGG-CQSZACIVSA-N 1 2 332.363 3.747 50 30 EHEALO CCn1cc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1C#N ZINC000072135225 216023270 /nfs/dbraw/zinc/02/32/70/216023270.db2.gz INRPXWLANPAENW-SFHVURJKSA-N 1 2 347.422 3.767 50 30 EHEALO CCn1cc(C[N@H+]2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1C#N ZINC000072135225 216023271 /nfs/dbraw/zinc/02/32/71/216023271.db2.gz INRPXWLANPAENW-SFHVURJKSA-N 1 2 347.422 3.767 50 30 EHEALO CC1CC[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccco2)O3)CC1 ZINC000020503791 212141646 /nfs/dbraw/zinc/14/16/46/212141646.db2.gz BWHHEFUSEHUSBS-WQRHYEAKSA-N 1 2 339.391 3.833 50 30 biogenic EHEALO O=C1CCCC2=C1C1(CCCC1)[NH+]=C(Nc1nc3ccccc3o1)N2 ZINC000006498864 563570349 /nfs/dbraw/zinc/57/03/49/563570349.db2.gz FDNVTCDQGOVLPM-UHFFFAOYSA-N 1 2 336.395 3.519 50 30 EHEALO N#Cc1ccc(F)c(C[NH+]2CCC(=C3C(=O)Nc4ccccc43)CC2)c1 ZINC000065490124 564106419 /nfs/dbraw/zinc/10/64/19/564106419.db2.gz KGKPPZUCKSUYMC-UHFFFAOYSA-N 1 2 347.393 3.699 50 30 EHEALO Cc1c(C[N@@H+]2CCC[C@H]2c2nc3cc(C)ccc3[nH]2)cc(C#N)n1C ZINC000077471252 564134278 /nfs/dbraw/zinc/13/42/78/564134278.db2.gz ZKQRIQRDWLJBLY-IBGZPJMESA-N 1 2 333.439 3.727 50 30 EHEALO Cc1c(C[N@H+]2CCC[C@H]2c2nc3cc(C)ccc3[nH]2)cc(C#N)n1C ZINC000077471252 564134279 /nfs/dbraw/zinc/13/42/79/564134279.db2.gz ZKQRIQRDWLJBLY-IBGZPJMESA-N 1 2 333.439 3.727 50 30 EHEALO Cc1c(C[N@@H+]2CCC[C@H]2c2nc3ccc(C)cc3[nH]2)cc(C#N)n1C ZINC000077471252 564134280 /nfs/dbraw/zinc/13/42/80/564134280.db2.gz ZKQRIQRDWLJBLY-IBGZPJMESA-N 1 2 333.439 3.727 50 30 EHEALO Cc1c(C[N@H+]2CCC[C@H]2c2nc3ccc(C)cc3[nH]2)cc(C#N)n1C ZINC000077471252 564134281 /nfs/dbraw/zinc/13/42/81/564134281.db2.gz ZKQRIQRDWLJBLY-IBGZPJMESA-N 1 2 333.439 3.727 50 30 EHEALO N#CC1(CCC[N@@H+]2CCO[C@@H](c3cccc(Cl)c3)C2)CCOCC1 ZINC000281405737 564144358 /nfs/dbraw/zinc/14/43/58/564144358.db2.gz QVMMFMCPWSVXRQ-GOSISDBHSA-N 1 2 348.874 3.814 50 30 EHEALO N#CC1(CCC[N@H+]2CCO[C@@H](c3cccc(Cl)c3)C2)CCOCC1 ZINC000281405737 564144359 /nfs/dbraw/zinc/14/43/59/564144359.db2.gz QVMMFMCPWSVXRQ-GOSISDBHSA-N 1 2 348.874 3.814 50 30 EHEALO N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc([NH2+]C2CCOCC2)cc1 ZINC000069491173 564169932 /nfs/dbraw/zinc/16/99/32/564169932.db2.gz OCZFMADREHAHTO-UHFFFAOYSA-N 1 2 338.367 3.801 50 30 EHEALO N#CC1(c2nc(Cc3ccc(-n4cc[nH+]c4)cc3)no2)CCCCC1 ZINC000585120546 1137012156 /nfs/dbraw/zinc/01/21/56/1137012156.db2.gz UWXUFFDMBUXFCJ-UHFFFAOYSA-N 1 2 333.395 3.572 50 30 EHEALO COc1ccc(C(=O)/C=C\c2c[nH+]c3cccc(C)n23)cc1NC(C)=O ZINC000098056292 219075881 /nfs/dbraw/zinc/07/58/81/219075881.db2.gz QKSHYHNVLNBMSF-HJWRWDBZSA-N 1 2 349.390 3.506 50 30 EHEALO C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccco1)O2 ZINC000020503383 212141863 /nfs/dbraw/zinc/14/18/63/212141863.db2.gz ROYOMSAHTGNDLS-NCUBORBFSA-N 1 2 339.391 3.976 50 30 biogenic EHEALO C[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccco1)O2 ZINC000020503383 212141864 /nfs/dbraw/zinc/14/18/64/212141864.db2.gz ROYOMSAHTGNDLS-NCUBORBFSA-N 1 2 339.391 3.976 50 30 biogenic EHEALO Cc1cc([C@H](C)Nc2[nH+]cnc3c2cnn3CCC#N)c(C)s1 ZINC000097200081 218989002 /nfs/dbraw/zinc/98/90/02/218989002.db2.gz REDFBGFWCMOZSZ-NSHDSACASA-N 1 2 326.429 3.591 50 30 EHEALO C=CCN(Cc1[nH+]ccn1Cc1c(F)cccc1Cl)C(=O)C1CC1 ZINC000006689255 258044882 /nfs/dbraw/zinc/04/48/82/258044882.db2.gz BSYAFLXDOGPXJM-UHFFFAOYSA-N 1 2 347.821 3.649 50 30 EHEALO N#CCc1ccc(NCc2c[nH+]c3ccc(Br)cn23)cc1 ZINC000097049493 563971739 /nfs/dbraw/zinc/97/17/39/563971739.db2.gz BKTOMVFDKSLFAZ-UHFFFAOYSA-N 1 2 341.212 3.775 50 30 EHEALO Cc1ccc(C(=O)N(CCC#N)CC2CC2)cc1Oc1cc[nH+]cc1 ZINC000079361738 564138153 /nfs/dbraw/zinc/13/81/53/564138153.db2.gz AKIIVRUASWSWRU-UHFFFAOYSA-N 1 2 335.407 3.948 50 30 EHEALO CN(C)c1ccc(C=[NH+]Nc2cnc3ccccc3n2)c(Cl)c1 ZINC000004363996 210180158 /nfs/dbraw/zinc/18/01/58/210180158.db2.gz UCGXATGMGJMWDN-KEBDBYFISA-N 1 2 325.803 3.795 50 30 EHEALO N#Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)s3)CC2)cc1 ZINC000023260203 212364620 /nfs/dbraw/zinc/36/46/20/212364620.db2.gz PVPRHXZMNUXQSX-UHFFFAOYSA-N 1 2 331.872 3.591 50 30 EHEALO CC[N@@H+]1CCc2c(C#N)c(Cl)nc(NCc3ccccc3)c2C1 ZINC000020840835 212175082 /nfs/dbraw/zinc/17/50/82/212175082.db2.gz VSLODAGEQRXWQP-UHFFFAOYSA-N 1 2 326.831 3.597 50 30 EHEALO CC[N@H+]1CCc2c(C#N)c(Cl)nc(NCc3ccccc3)c2C1 ZINC000020840835 212175083 /nfs/dbraw/zinc/17/50/83/212175083.db2.gz VSLODAGEQRXWQP-UHFFFAOYSA-N 1 2 326.831 3.597 50 30 EHEALO Cc1cc(O)c(C[NH+]2CCCC2)c2c1C(=O)/C(=C/c1ccco1)O2 ZINC000020589273 212149932 /nfs/dbraw/zinc/14/99/32/212149932.db2.gz CVFZSUQNCBMEMB-YBEGLDIGSA-N 1 2 325.364 3.506 50 30 EHEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1c(F)cccc1Cl)O2 ZINC000020533454 212145049 /nfs/dbraw/zinc/14/50/49/212145049.db2.gz NCMMASTUHGZBRF-PXNMLYILSA-N 1 2 347.773 3.863 50 30 EHEALO C=CC[NH+]1CCN(C(=O)c2sc3cccc(F)c3c2Cl)CC1 ZINC000020160946 212108150 /nfs/dbraw/zinc/10/81/50/212108150.db2.gz DPLZLAZLOBMMJV-UHFFFAOYSA-N 1 2 338.835 3.638 50 30 EHEALO N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1NCCCn1cc[nH+]c1 ZINC000096346254 218745413 /nfs/dbraw/zinc/74/54/13/218745413.db2.gz BVJCPUOLMPKJCZ-JKSUJKDBSA-N 1 2 333.395 3.516 50 30 EHEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)o1 ZINC000013541349 258001951 /nfs/dbraw/zinc/00/19/51/258001951.db2.gz NCHUYSAZKPINDC-WQRHYEAKSA-N 1 2 339.391 3.896 50 30 biogenic EHEALO CC(C)Oc1ccc(C#N)cc1NCc1[nH+]ccn1CC(F)(F)F ZINC000072301923 563912911 /nfs/dbraw/zinc/91/29/11/563912911.db2.gz KEDKOSUKDCNDDM-UHFFFAOYSA-N 1 2 338.333 3.716 50 30 EHEALO C[C@H](O[NH+]=C(N)c1ccc(F)cc1)c1ncc(-c2ccccc2)o1 ZINC000072311197 563918226 /nfs/dbraw/zinc/91/82/26/563918226.db2.gz HHMSBAKOWKXUDW-LBPRGKRZSA-N 1 2 325.343 3.879 50 30 EHEALO C#CC[N@@H+](CC(=O)N1CCCc2ccccc21)[C@H]1CCc2ccccc21 ZINC000065550417 564107425 /nfs/dbraw/zinc/10/74/25/564107425.db2.gz WUJCZIWVTGDRRZ-QFIPXVFZSA-N 1 2 344.458 3.589 50 30 EHEALO C#CC[N@H+](CC(=O)N1CCCc2ccccc21)[C@H]1CCc2ccccc21 ZINC000065550417 564107426 /nfs/dbraw/zinc/10/74/26/564107426.db2.gz WUJCZIWVTGDRRZ-QFIPXVFZSA-N 1 2 344.458 3.589 50 30 EHEALO CSc1cccc(F)c1C(=O)NC[C@@H]1CCCn2cc(C)[nH+]c21 ZINC000328586613 564136515 /nfs/dbraw/zinc/13/65/15/564136515.db2.gz LEBUDZFBEUKUAM-LBPRGKRZSA-N 1 2 333.432 3.935 50 30 EHEALO C[C@H](CC#N)Sc1ccccc1NC(=O)C[N@H+](C)Cc1ccco1 ZINC000095953623 564142407 /nfs/dbraw/zinc/14/24/07/564142407.db2.gz AHYYGNPXNXWPGP-CQSZACIVSA-N 1 2 343.452 3.744 50 30 EHEALO C[C@H](CC#N)Sc1ccccc1NC(=O)C[N@@H+](C)Cc1ccco1 ZINC000095953623 564142408 /nfs/dbraw/zinc/14/24/08/564142408.db2.gz AHYYGNPXNXWPGP-CQSZACIVSA-N 1 2 343.452 3.744 50 30 EHEALO CC[NH+](CC)c1ccc(NN=C2C(=O)N(c3ccccc3)N=C2C)cc1 ZINC000100210571 219094105 /nfs/dbraw/zinc/09/41/05/219094105.db2.gz SGSAJZRDVMPXJX-QOCHGBHMSA-N 1 2 349.438 3.723 50 30 EHEALO COCCC[NH+]=C(Nc1ccc(Br)cc1C)SC ZINC000004347922 210177969 /nfs/dbraw/zinc/17/79/69/210177969.db2.gz YBXMFFHGAGAHOP-UHFFFAOYSA-N 1 2 331.279 3.734 50 30 EHEALO Cc1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)s1 ZINC000019835476 212073740 /nfs/dbraw/zinc/07/37/40/212073740.db2.gz IMIGDSCNHUFAJZ-XDHOZWIPSA-N 1 2 333.888 3.862 50 30 EHEALO CCOc1ccc(C(C)=O)cc1CO[NH+]=C(N)c1ccc(Cl)cc1 ZINC000029465314 520926703 /nfs/dbraw/zinc/92/67/03/520926703.db2.gz WLMRPOHBEHWTSH-UHFFFAOYSA-N 1 2 346.814 3.778 50 30 EHEALO C[C@H](C#N)C[NH2+]Cc1cc(Br)sc1Br ZINC000685943147 564051402 /nfs/dbraw/zinc/05/14/02/564051402.db2.gz DRLPCPXXHDKSFM-ZCFIWIBFSA-N 1 2 338.068 3.522 50 30 EHEALO COc1ccc(-c2nc(C[N@H+](CCC#N)[C@@H](C)C3CC3)co2)cc1 ZINC000069595936 564170807 /nfs/dbraw/zinc/17/08/07/564170807.db2.gz UQTVDEJXAQOBRK-AWEZNQCLSA-N 1 2 325.412 3.864 50 30 EHEALO COc1ccc(-c2nc(C[N@@H+](CCC#N)[C@@H](C)C3CC3)co2)cc1 ZINC000069595936 564170808 /nfs/dbraw/zinc/17/08/08/564170808.db2.gz UQTVDEJXAQOBRK-AWEZNQCLSA-N 1 2 325.412 3.864 50 30 EHEALO N#Cc1ccc(NCc2ccc(-n3cc[nH+]c3)nc2)cc1C(F)(F)F ZINC000069744862 564171964 /nfs/dbraw/zinc/17/19/64/564171964.db2.gz ANVCWRODIKXMNG-UHFFFAOYSA-N 1 2 343.312 3.770 50 30 EHEALO Cc1c(C[N@@H+]2CCC[C@@H]2c2nc(-c3ccccc3)no2)cc(C#N)n1C ZINC000072167328 216056777 /nfs/dbraw/zinc/05/67/77/216056777.db2.gz GHDDJVVSRBGHSR-GOSISDBHSA-N 1 2 347.422 3.592 50 30 EHEALO Cc1c(C[N@H+]2CCC[C@@H]2c2nc(-c3ccccc3)no2)cc(C#N)n1C ZINC000072167328 216056780 /nfs/dbraw/zinc/05/67/80/216056780.db2.gz GHDDJVVSRBGHSR-GOSISDBHSA-N 1 2 347.422 3.592 50 30 EHEALO CCCCn1cc[nH+]c1[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000095364463 218297440 /nfs/dbraw/zinc/29/74/40/218297440.db2.gz ZOEOREQYJWDDQT-SFHVURJKSA-N 1 2 336.439 3.575 50 30 EHEALO NC(CSc1ccccn1)=[NH+]OCc1c(Cl)cccc1Cl ZINC000013656588 258056120 /nfs/dbraw/zinc/05/61/20/258056120.db2.gz GLUFZQLLDJFZKN-UHFFFAOYSA-N 1 2 342.251 3.970 50 30 EHEALO Cc1c(CO[NH+]=C(N)Cc2ccccc2Cl)cccc1[N+](=O)[O-] ZINC000058367194 563943847 /nfs/dbraw/zinc/94/38/47/563943847.db2.gz CVWRSTSYHXUYEE-UHFFFAOYSA-N 1 2 333.775 3.588 50 30 EHEALO NC(Cc1ccccc1)=[NH+]OCc1c(Cl)ccc2cccnc21 ZINC000058381619 563944479 /nfs/dbraw/zinc/94/44/79/563944479.db2.gz UXOXDRZXBCNNCQ-UHFFFAOYSA-N 1 2 325.799 3.920 50 30 EHEALO O=c1[nH]c2ccccc2cc1C=[NH+]CCCN1CCc2ccccc21 ZINC000103008191 564021135 /nfs/dbraw/zinc/02/11/35/564021135.db2.gz AZBNIMZRKSZONB-PXLXIMEGSA-N 1 2 331.419 3.812 50 30 EHEALO CC(C)(C)c1nc(NC2CCN(c3ccc(C#N)cc3)CC2)cc[nH+]1 ZINC000170652841 564120904 /nfs/dbraw/zinc/12/09/04/564120904.db2.gz FUQGKKSDVPAUEF-UHFFFAOYSA-N 1 2 335.455 3.727 50 30 EHEALO C[N@H+](Cc1cscn1)Cc1cccc(Nc2ncccc2C#N)c1 ZINC000253430372 564131335 /nfs/dbraw/zinc/13/13/35/564131335.db2.gz KVYHLUOOPDYVRD-UHFFFAOYSA-N 1 2 335.436 3.785 50 30 EHEALO C[N@@H+](Cc1cscn1)Cc1cccc(Nc2ncccc2C#N)c1 ZINC000253430372 564131336 /nfs/dbraw/zinc/13/13/36/564131336.db2.gz KVYHLUOOPDYVRD-UHFFFAOYSA-N 1 2 335.436 3.785 50 30 EHEALO C(=[NH+]/c1nccc(-c2cccs2)n1)\N1CCN(c2ccccc2)CC1 ZINC000100914936 219110710 /nfs/dbraw/zinc/11/07/10/219110710.db2.gz VNKRTAWEEGVYHJ-RCCKNPSSSA-N 1 2 349.463 3.687 50 30 EHEALO N#Cc1ccc(C(=O)N2CCC[C@H](c3[nH+]ccn3CC3CCC3)C2)cc1 ZINC000095353204 218287234 /nfs/dbraw/zinc/28/72/34/218287234.db2.gz DBJAEHPCYJJWPI-IBGZPJMESA-N 1 2 348.450 3.575 50 30 EHEALO C[C@@H](C#N)C[NH2+]Cc1cc(Br)sc1Br ZINC000685943139 564051383 /nfs/dbraw/zinc/05/13/83/564051383.db2.gz DRLPCPXXHDKSFM-LURJTMIESA-N 1 2 338.068 3.522 50 30 EHEALO Cc1cc(C)c(C#N)c(N2CC[NH+](Cc3ccc(Cl)s3)CC2)n1 ZINC000008749360 564167236 /nfs/dbraw/zinc/16/72/36/564167236.db2.gz LQAHAKACKVWWBH-UHFFFAOYSA-N 1 2 346.887 3.607 50 30 EHEALO Cc1c[nH+]c(C2CN(Cc3ccc(C#N)cc3)C2)n1Cc1ccccc1 ZINC000581812701 1132366294 /nfs/dbraw/zinc/36/62/94/1132366294.db2.gz HMOVVCICALHPNZ-UHFFFAOYSA-N 1 2 342.446 3.711 50 30 EHEALO C=CCn1cc(C[N@@H+]2CCC[C@@H]2c2nc(-c3ccccc3)no2)c(C)n1 ZINC000055358001 214311203 /nfs/dbraw/zinc/31/12/03/214311203.db2.gz QTAUHYPWALTWQX-GOSISDBHSA-N 1 2 349.438 3.765 50 30 EHEALO C=CCn1cc(C[N@H+]2CCC[C@@H]2c2nc(-c3ccccc3)no2)c(C)n1 ZINC000055358001 214311204 /nfs/dbraw/zinc/31/12/04/214311204.db2.gz QTAUHYPWALTWQX-GOSISDBHSA-N 1 2 349.438 3.765 50 30 EHEALO Cn1c[nH+]cc1-c1cc(-c2ccccc2C(F)(F)F)nc(N)c1C#N ZINC000067742653 215201427 /nfs/dbraw/zinc/20/14/27/215201427.db2.gz OTWKMUQGNITUOB-UHFFFAOYSA-N 1 2 343.312 3.622 50 30 EHEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(C)o1)O2 ZINC000020533160 212144832 /nfs/dbraw/zinc/14/48/32/212144832.db2.gz ABBXGIDDLAHSHZ-YVLHZVERSA-N 1 2 327.380 3.752 50 30 EHEALO Fc1cccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000019882219 212079543 /nfs/dbraw/zinc/07/95/43/212079543.db2.gz WNRTZOXSXMYCLL-FYJGNVAPSA-N 1 2 331.822 3.631 50 30 EHEALO C=CCn1cc(C[N@@H+]2CCCC[C@H]2c2nc3ccccc3[nH]2)c(C)n1 ZINC000097425655 219023414 /nfs/dbraw/zinc/02/34/14/219023414.db2.gz DTSHCGJBAQHQCD-IBGZPJMESA-N 1 2 335.455 3.981 50 30 EHEALO C=CCn1cc(C[N@H+]2CCCC[C@H]2c2nc3ccccc3[nH]2)c(C)n1 ZINC000097425655 219023416 /nfs/dbraw/zinc/02/34/16/219023416.db2.gz DTSHCGJBAQHQCD-IBGZPJMESA-N 1 2 335.455 3.981 50 30 EHEALO CCCCn1cc[nH+]c1C1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000091662943 521394737 /nfs/dbraw/zinc/39/47/37/521394737.db2.gz DUEDXPSIWRQTFW-UHFFFAOYSA-N 1 2 336.439 3.575 50 30 EHEALO Clc1ccccc1C[NH+]1CCN(/N=C/C=C\c2ccco2)CC1 ZINC000013571923 526986790 /nfs/dbraw/zinc/98/67/90/526986790.db2.gz KVKNNWCEKLSEQH-QZMFMALVSA-N 1 2 329.831 3.750 50 30 EHEALO N#Cc1c(C[NH+]2CCC(C(=O)c3ccccc3)CC2)cn2ccccc12 ZINC000032825221 563756332 /nfs/dbraw/zinc/75/63/32/563756332.db2.gz LMIYYBKHHWDDGU-UHFFFAOYSA-N 1 2 343.430 3.906 50 30 EHEALO N#Cc1c(Cl)nsc1N1CCC[C@H](c2[nH]c3ccccc3[nH+]2)C1 ZINC000047405394 564026300 /nfs/dbraw/zinc/02/63/00/564026300.db2.gz LVPGQRXQXAVVMD-JTQLQIEISA-N 1 2 343.843 3.928 50 30 EHEALO O=C(NCc1ccc(N2CCCCC2)[nH+]c1)[C@@H]1CCc2cccnc21 ZINC000328592712 564136775 /nfs/dbraw/zinc/13/67/75/564136775.db2.gz MYHFXXDPEMAUAT-QGZVFWFLSA-N 1 2 336.439 3.653 50 30 EHEALO C=CCOc1ccc(C[N@@H+](C)[C@@H](C)c2ccncn2)c(OCC=C)c1 ZINC000055119180 214277048 /nfs/dbraw/zinc/27/70/48/214277048.db2.gz KFAXYEXTZNRAGJ-INIZCTEOSA-N 1 2 339.439 3.799 50 30 EHEALO C=CCOc1ccc(C[N@H+](C)[C@@H](C)c2ccncn2)c(OCC=C)c1 ZINC000055119180 214277049 /nfs/dbraw/zinc/27/70/49/214277049.db2.gz KFAXYEXTZNRAGJ-INIZCTEOSA-N 1 2 339.439 3.799 50 30 EHEALO Cc1cc(C[C@H](C)n2cc[nH+]c2-c2ccc(C#CC(C)(C)O)cc2)n[nH]1 ZINC000072427194 216217005 /nfs/dbraw/zinc/21/70/05/216217005.db2.gz JBBKMRKCSUYUED-INIZCTEOSA-N 1 2 348.450 3.508 50 30 EHEALO Cc1cc(C[C@H](C)n2cc[nH+]c2-c2ccc(C#CC(C)(C)O)cc2)[nH]n1 ZINC000072427194 216217008 /nfs/dbraw/zinc/21/70/08/216217008.db2.gz JBBKMRKCSUYUED-INIZCTEOSA-N 1 2 348.450 3.508 50 30 EHEALO C/C(=N/N1CC[NH+](Cc2ccccc2Cl)CC1)c1ccc(O)cc1 ZINC000019825898 212073316 /nfs/dbraw/zinc/07/33/16/212073316.db2.gz OQCKNQIMERPKIZ-QNGOZBTKSA-N 1 2 343.858 3.587 50 30 EHEALO CC1CC[NH+](CC(=O)Nc2sc3c(c2C#N)[C@@H](C)CCC3)CC1 ZINC000019796982 212068505 /nfs/dbraw/zinc/06/85/05/212068505.db2.gz VXADJRVIHVUGGG-ZDUSSCGKSA-N 1 2 331.485 3.730 50 30 EHEALO C=CCn1cc(C[N@@H+](CCOC)Cc2ccccc2Cl)c(C)n1 ZINC000055358719 519278254 /nfs/dbraw/zinc/27/82/54/519278254.db2.gz UAZVRVDRJXBCLU-UHFFFAOYSA-N 1 2 333.863 3.680 50 30 EHEALO C=CCn1cc(C[N@H+](CCOC)Cc2ccccc2Cl)c(C)n1 ZINC000055358719 519278261 /nfs/dbraw/zinc/27/82/61/519278261.db2.gz UAZVRVDRJXBCLU-UHFFFAOYSA-N 1 2 333.863 3.680 50 30 EHEALO COc1ccc(/C=N/n2cc(-c3ccc(Cl)cc3)[nH+]c2N)cc1 ZINC000000437494 563313290 /nfs/dbraw/zinc/31/32/90/563313290.db2.gz CLTKGVKXXIDAGR-KEBDBYFISA-N 1 2 326.787 3.677 50 30 EHEALO C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@H]1CC[C@H]2[NH2+]CC#N ZINC000061992880 564002872 /nfs/dbraw/zinc/00/28/72/564002872.db2.gz WWGMIWNOEKZCJH-CYQKWTRHSA-N 1 2 330.516 3.872 50 30 biogenic EHEALO N#CCC[NH+]1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000049750554 564032878 /nfs/dbraw/zinc/03/28/78/564032878.db2.gz BCTQMPCEZSZEHQ-UHFFFAOYSA-N 1 2 326.227 3.558 50 30 EHEALO N#CCSCC(=O)Nc1ccc2[nH]c(C3CCCCC3)[nH+]c2c1 ZINC000154644174 564097955 /nfs/dbraw/zinc/09/79/55/564097955.db2.gz VHMBRVVFPZYROD-UHFFFAOYSA-N 1 2 328.441 3.806 50 30 EHEALO [O-]C(=[NH+]c1ccc(F)c(C2CC2)c1)N1CCC[C@H]1Cn1cc[nH+]c1 ZINC000328588966 564136670 /nfs/dbraw/zinc/13/66/70/564136670.db2.gz ZKVQKAOBILOXEB-HNNXBMFYSA-N 1 2 328.391 3.610 50 30 EHEALO Cn1cc[nH+]c1[C@@H](Nc1c(F)cc(C#N)cc1F)c1ccc(F)cc1 ZINC000058304969 564158504 /nfs/dbraw/zinc/15/85/04/564158504.db2.gz VIMIOEKTURKGLV-INIZCTEOSA-N 1 2 342.324 3.911 50 30 EHEALO C#CC[N@H+](CC(=O)Nc1cc(Cl)ccc1F)Cc1ccc(C)cc1 ZINC000057992978 564065220 /nfs/dbraw/zinc/06/52/20/564065220.db2.gz PLRKOUOAJCYGJN-UHFFFAOYSA-N 1 2 344.817 3.861 50 30 EHEALO C#CC[N@@H+](CC(=O)Nc1cc(Cl)ccc1F)Cc1ccc(C)cc1 ZINC000057992978 564065221 /nfs/dbraw/zinc/06/52/21/564065221.db2.gz PLRKOUOAJCYGJN-UHFFFAOYSA-N 1 2 344.817 3.861 50 30 EHEALO C[C@H]([NH2+][C@@H](C(N)=O)c1ccc(C#N)cc1)c1cccc(Cl)c1Cl ZINC000117943175 564084225 /nfs/dbraw/zinc/08/42/25/564084225.db2.gz VEKXEBSGNVUOIR-MGPLVRAMSA-N 1 2 348.233 3.742 50 30 EHEALO C=CCOc1ccc(-c2nnc(SCc3cccc(N)[nH+]3)o2)cc1 ZINC000194557420 564121650 /nfs/dbraw/zinc/12/16/50/564121650.db2.gz QJPWYGKSUYLVNU-UHFFFAOYSA-N 1 2 340.408 3.571 50 30 EHEALO Cc1c2ccccc2oc1CNC(=O)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000328587568 564136548 /nfs/dbraw/zinc/13/65/48/564136548.db2.gz BLNRRHINJHMOJX-UHFFFAOYSA-N 1 2 338.411 3.758 50 30 EHEALO Cc1c2ccccc2oc1CNC(=O)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000328587568 564136549 /nfs/dbraw/zinc/13/65/49/564136549.db2.gz BLNRRHINJHMOJX-UHFFFAOYSA-N 1 2 338.411 3.758 50 30 EHEALO C[C@@H](CC#N)Sc1ccccc1NC(=O)C[N@H+](C)Cc1ccco1 ZINC000095953622 564142419 /nfs/dbraw/zinc/14/24/19/564142419.db2.gz AHYYGNPXNXWPGP-AWEZNQCLSA-N 1 2 343.452 3.744 50 30 EHEALO C[C@@H](CC#N)Sc1ccccc1NC(=O)C[N@@H+](C)Cc1ccco1 ZINC000095953622 564142420 /nfs/dbraw/zinc/14/24/20/564142420.db2.gz AHYYGNPXNXWPGP-AWEZNQCLSA-N 1 2 343.452 3.744 50 30 EHEALO COc1ccc([C@H](Nc2cccc(F)c2C#N)c2[nH+]ccn2C)cc1 ZINC000028620622 564151925 /nfs/dbraw/zinc/15/19/25/564151925.db2.gz IUNFELLGJBSFAI-SFHVURJKSA-N 1 2 336.370 3.641 50 30 EHEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1ccccc1 ZINC000004339615 210174514 /nfs/dbraw/zinc/17/45/14/210174514.db2.gz KGKUOWSOZHXCPL-UYRXBGFRSA-N 1 2 335.403 3.994 50 30 biogenic EHEALO C=CC[NH+](CC=C)Cc1nnc(-c2c(C)onc2-c2ccccc2)o1 ZINC000052868724 258015559 /nfs/dbraw/zinc/01/55/59/258015559.db2.gz GKDIZVLUHNNOKG-UHFFFAOYSA-N 1 2 336.395 3.874 50 30 EHEALO Cc1cc(C)c(C#N)c(N2CCC[C@@H](c3[nH]c4ccccc4[nH+]3)C2)n1 ZINC000014309375 563983943 /nfs/dbraw/zinc/98/39/43/563983943.db2.gz LSXLWDIPZYNLIV-OAHLLOKOSA-N 1 2 331.423 3.830 50 30 EHEALO N#Cc1ccsc1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc(F)cc1 ZINC000025443083 564054375 /nfs/dbraw/zinc/05/43/75/564054375.db2.gz ICENNYVFYUGDGX-OAHLLOKOSA-N 1 2 329.400 3.534 50 30 EHEALO N#Cc1ccsc1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc(F)cc1 ZINC000025443083 564054376 /nfs/dbraw/zinc/05/43/76/564054376.db2.gz ICENNYVFYUGDGX-OAHLLOKOSA-N 1 2 329.400 3.534 50 30 EHEALO CCCCCNc1nc(NCCCCC)c2c(c1C#N)CC[N@@H+](C)C2 ZINC000005824964 564056516 /nfs/dbraw/zinc/05/65/16/564056516.db2.gz KDHLPFFUOJZWMW-UHFFFAOYSA-N 1 2 343.519 3.567 50 30 EHEALO CCCCCNc1nc(NCCCCC)c2c(c1C#N)CC[N@H+](C)C2 ZINC000005824964 564056517 /nfs/dbraw/zinc/05/65/17/564056517.db2.gz KDHLPFFUOJZWMW-UHFFFAOYSA-N 1 2 343.519 3.567 50 30 EHEALO Cc1c(C[N@@H+]2CCC[C@H]2c2nc(-c3ccccc3)no2)cc(C#N)n1C ZINC000072167329 216057427 /nfs/dbraw/zinc/05/74/27/216057427.db2.gz GHDDJVVSRBGHSR-SFHVURJKSA-N 1 2 347.422 3.592 50 30 EHEALO Cc1c(C[N@H+]2CCC[C@H]2c2nc(-c3ccccc3)no2)cc(C#N)n1C ZINC000072167329 216057431 /nfs/dbraw/zinc/05/74/31/216057431.db2.gz GHDDJVVSRBGHSR-SFHVURJKSA-N 1 2 347.422 3.592 50 30 EHEALO COc1ccc([C@@H](Nc2cccc(F)c2C#N)c2[nH+]ccn2C)cc1 ZINC000028620620 212627770 /nfs/dbraw/zinc/62/77/70/212627770.db2.gz IUNFELLGJBSFAI-GOSISDBHSA-N 1 2 336.370 3.641 50 30 EHEALO Cn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+](C)C)C2=O)c2ccccc21 ZINC000020650415 212160334 /nfs/dbraw/zinc/16/03/34/212160334.db2.gz RHINQRBCRDNFRI-VXLYETTFSA-N 1 2 348.402 3.562 50 30 EHEALO Cc1cc(O)c(C[NH+](C)C)c2c1C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000020573541 212148679 /nfs/dbraw/zinc/14/86/79/212148679.db2.gz IVLGOVLZKJMXOC-SXGWCWSVSA-N 1 2 327.355 3.518 50 30 EHEALO CC[NH+](CC)Cc1c2c(c(C)cc1O)C(=O)/C(=C/c1cccnc1)O2 ZINC000020573566 212148767 /nfs/dbraw/zinc/14/87/67/212148767.db2.gz RMYXGKKVHZITRM-YVLHZVERSA-N 1 2 338.407 3.554 50 30 EHEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(F)c1)O2 ZINC000020533483 212144686 /nfs/dbraw/zinc/14/46/86/212144686.db2.gz GTTIBNMVGUDZQB-WQRHYEAKSA-N 1 2 341.382 3.989 50 30 EHEALO O=c1[nH]c2ccccc2nc1C(=[NH+]Nc1ccccc1)c1ccccc1 ZINC000009011747 211031012 /nfs/dbraw/zinc/03/10/12/211031012.db2.gz RNBMLKHCKWYXSV-NCELDCMTSA-N 1 2 340.386 3.788 50 30 EHEALO OCCC#Cc1ccc(-c2[nH+]ccn2-c2cnc3ccccc3c2)cc1 ZINC000072161350 258015354 /nfs/dbraw/zinc/01/53/54/258015354.db2.gz OFOHGHMGDQSGHN-UHFFFAOYSA-N 1 2 339.398 3.821 50 30 EHEALO Cc1cc(OCCCC(=O)N[C@@](C)(C#N)C[NH+](C)C)ccc1Cl ZINC000328595060 525369700 /nfs/dbraw/zinc/36/97/00/525369700.db2.gz JSCQVGWEBBAUML-KRWDZBQOSA-N 1 2 337.851 3.608 50 30 EHEALO CCCCc1[nH]cc(-c2c(C)c(-c3ccccn3)nc(N)c2C#N)[nH+]1 ZINC000071759627 563983062 /nfs/dbraw/zinc/98/30/62/563983062.db2.gz RWOCOCYZBPNFLY-UHFFFAOYSA-N 1 2 332.411 3.639 50 30 EHEALO N#Cc1cccc(-c2[nH+]ccn2CC[C@@H]2COc3ccccc3O2)c1 ZINC000071767563 563983082 /nfs/dbraw/zinc/98/30/82/563983082.db2.gz BINIKWHWPAPKHV-QGZVFWFLSA-N 1 2 331.375 3.652 50 30 EHEALO COc1cc(C#N)ccc1C[NH2+][C@H](c1nccs1)c1ccccc1 ZINC000158084027 563983428 /nfs/dbraw/zinc/98/34/28/563983428.db2.gz MPZQBXZDUQIYLI-SFHVURJKSA-N 1 2 335.432 3.903 50 30 EHEALO C[C@H](c1ccccc1Cl)[N@H+](CC(=O)NC1(C#N)CCCC1)C1CC1 ZINC000047257499 564026027 /nfs/dbraw/zinc/02/60/27/564026027.db2.gz JZRUMTYKBRONON-CQSZACIVSA-N 1 2 345.874 3.818 50 30 EHEALO C[C@H](c1ccccc1Cl)[N@@H+](CC(=O)NC1(C#N)CCCC1)C1CC1 ZINC000047257499 564026028 /nfs/dbraw/zinc/02/60/28/564026028.db2.gz JZRUMTYKBRONON-CQSZACIVSA-N 1 2 345.874 3.818 50 30 EHEALO C[C@H](c1nc2ccccc2o1)[NH+]1CCN(c2ccccc2C#N)CC1 ZINC000181053970 1124497419 /nfs/dbraw/zinc/49/74/19/1124497419.db2.gz CZPOURHCANMOCX-OAHLLOKOSA-N 1 2 332.407 3.583 50 30 EHEALO CN(Cc1ccccc1)c1[nH+]cccc1CNc1ncccc1C#N ZINC000067804112 215216590 /nfs/dbraw/zinc/21/65/90/215216590.db2.gz KPLCTQFWWVZRLG-UHFFFAOYSA-N 1 2 329.407 3.597 50 30 EHEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(Cl)c1)O2 ZINC000020519554 212142257 /nfs/dbraw/zinc/14/22/57/212142257.db2.gz YHUWNADWUSZXNP-SXGWCWSVSA-N 1 2 329.783 3.723 50 30 EHEALO Fc1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000019594628 212049919 /nfs/dbraw/zinc/04/99/19/212049919.db2.gz KCOPYUDJMVHAEX-FYJGNVAPSA-N 1 2 331.822 3.631 50 30 EHEALO C[C@H](C(=O)Nc1ccccc1C#N)[N@H+](C)Cc1ccc(Cl)s1 ZINC000008769790 211003219 /nfs/dbraw/zinc/00/32/19/211003219.db2.gz UPPABMJWECMBBJ-LLVKDONJSA-N 1 2 333.844 3.732 50 30 EHEALO C[C@H](C(=O)Nc1ccccc1C#N)[N@@H+](C)Cc1ccc(Cl)s1 ZINC000008769790 211003222 /nfs/dbraw/zinc/00/32/22/211003222.db2.gz UPPABMJWECMBBJ-LLVKDONJSA-N 1 2 333.844 3.732 50 30 EHEALO C=C(C)COc1c(C[N@H+](C)[C@@H](C)c2ccncn2)cccc1OC ZINC000055196977 518609077 /nfs/dbraw/zinc/60/90/77/518609077.db2.gz GRPZSUXSGHIHMI-HNNXBMFYSA-N 1 2 327.428 3.633 50 30 EHEALO C=C(C)COc1c(C[N@@H+](C)[C@@H](C)c2ccncn2)cccc1OC ZINC000055196977 518609085 /nfs/dbraw/zinc/60/90/85/518609085.db2.gz GRPZSUXSGHIHMI-HNNXBMFYSA-N 1 2 327.428 3.633 50 30 EHEALO C=CC[N@@H+](Cc1ccc(Cl)s1)Cc1cc(=O)n2ccccc2n1 ZINC000014016635 518780186 /nfs/dbraw/zinc/78/01/86/518780186.db2.gz ZNCXAFUUZDTQFJ-UHFFFAOYSA-N 1 2 345.855 3.598 50 30 EHEALO C=CC[N@H+](Cc1ccc(Cl)s1)Cc1cc(=O)n2ccccc2n1 ZINC000014016635 518780192 /nfs/dbraw/zinc/78/01/92/518780192.db2.gz ZNCXAFUUZDTQFJ-UHFFFAOYSA-N 1 2 345.855 3.598 50 30 EHEALO CCN(CC)c1ccc(/C=[NH+]/NC(=S)Nc2ccc(F)cc2)cc1 ZINC000002506388 563434869 /nfs/dbraw/zinc/43/48/69/563434869.db2.gz ISEQJGQKJVZIGP-DEDYPNTBSA-N 1 2 344.459 3.992 50 30 EHEALO N#Cc1cnc2c(F)cc(F)cc2c1NCCc1[nH+]ccn1C(F)F ZINC000071900388 563499361 /nfs/dbraw/zinc/49/93/61/563499361.db2.gz LNEHARSFRBAZFL-UHFFFAOYSA-N 1 2 349.291 3.631 50 30 EHEALO CN(C)c1ccc(C=[NH+]Nc2nnc(Cl)c3ccccc32)cc1 ZINC000017145599 563838442 /nfs/dbraw/zinc/83/84/42/563838442.db2.gz UGFCDJZPRCQLNE-YBFXNURJSA-N 1 2 325.803 3.795 50 30 EHEALO N#Cc1c(N)nc(-c2ccc[nH]2)cc1-c1c[nH]c(CC2CCCC2)[nH+]1 ZINC000071712127 563977807 /nfs/dbraw/zinc/97/78/07/563977807.db2.gz KXFALHGAAOSAOW-UHFFFAOYSA-N 1 2 332.411 3.653 50 30 EHEALO N#Cc1c(Cl)nsc1NCc1cccc(Cn2cc[nH+]c2)c1 ZINC000044975396 564027937 /nfs/dbraw/zinc/02/79/37/564027937.db2.gz XSCCDHCKLRRQIA-UHFFFAOYSA-N 1 2 329.816 3.525 50 30 EHEALO C[C@H](c1nnc(COc2ccc(C#N)cc2)o1)[N@H+](C)Cc1ccccc1 ZINC000521393735 564090831 /nfs/dbraw/zinc/09/08/31/564090831.db2.gz OOUULGPWNQATFJ-OAHLLOKOSA-N 1 2 348.406 3.713 50 30 EHEALO C[C@H](c1nnc(COc2ccc(C#N)cc2)o1)[N@@H+](C)Cc1ccccc1 ZINC000521393735 564090832 /nfs/dbraw/zinc/09/08/32/564090832.db2.gz OOUULGPWNQATFJ-OAHLLOKOSA-N 1 2 348.406 3.713 50 30 EHEALO CC[C@@H](C)/[NH+]=C/c1c(Nc2ccccc2)nc2c(C)cccn2c1=O ZINC000013136731 564103661 /nfs/dbraw/zinc/10/36/61/564103661.db2.gz LGBHTVHMCNLCHI-NWGMWSOJSA-N 1 2 334.423 3.964 50 30 EHEALO CCOC(=O)c1c(-c2ccc(OC)cc2)csc1[NH+]=CN(C)C ZINC000252624441 564123158 /nfs/dbraw/zinc/12/31/58/564123158.db2.gz PNZDGYGQGGIIRP-UHFFFAOYSA-N 1 2 332.425 3.822 50 30 EHEALO CCc1nc(CNC(=O)N2CCCC[C@H]2c2[nH+]ccn2CC)cs1 ZINC000328587706 564136554 /nfs/dbraw/zinc/13/65/54/564136554.db2.gz FPJIFCRAOYZCGV-AWEZNQCLSA-N 1 2 347.488 3.563 50 30 EHEALO N#Cc1ccc(C(F)(F)F)nc1NCc1cc[nH+]c(N2CCCC2)c1 ZINC000071908969 568414861 /nfs/dbraw/zinc/41/48/61/568414861.db2.gz GPNKZZOLJNGQKB-UHFFFAOYSA-N 1 2 347.344 3.579 50 30 EHEALO C(=Cc1ccccc1)C=[NH+]n1cnnc1N=NC=CCc1ccccc1 ZINC000004498985 518372660 /nfs/dbraw/zinc/37/26/60/518372660.db2.gz MCOBYYTXIFWZMI-CNNFVRDUSA-N 1 2 342.406 3.937 50 30 EHEALO Cc1cc(NN=Cc2ccccc2F)nc(NCc2ccccc2)[nH+]1 ZINC000004811908 525043775 /nfs/dbraw/zinc/04/37/75/525043775.db2.gz SXUUAQGXPIPZIQ-LPYMAVHISA-N 1 2 335.386 3.982 50 30 EHEALO NC(=[NH2+])Nc1nc(-c2c3ccccc3[nH]c2-c2ccccc2)cs1 ZINC000032771487 563731053 /nfs/dbraw/zinc/73/10/53/563731053.db2.gz YLLGKOFLSRSTAO-UHFFFAOYSA-N 1 2 333.420 3.863 50 30 EHEALO C[N@H+](CC(=O)Nc1nccs1)Cc1cc(Br)cs1 ZINC000048375152 564031647 /nfs/dbraw/zinc/03/16/47/564031647.db2.gz AGOJRYHEGSTRLZ-UHFFFAOYSA-N 1 2 346.275 3.687 50 30 EHEALO C[N@@H+](CC(=O)Nc1nccs1)Cc1cc(Br)cs1 ZINC000048375152 564031648 /nfs/dbraw/zinc/03/16/48/564031648.db2.gz AGOJRYHEGSTRLZ-UHFFFAOYSA-N 1 2 346.275 3.687 50 30 EHEALO Cc1oc(NC(=O)C[N@@H+]2CCC[C@@H]2c2cccs2)c(C#N)c1C ZINC000025948815 564068693 /nfs/dbraw/zinc/06/86/93/564068693.db2.gz XWXMVSWYQNFOSI-CQSZACIVSA-N 1 2 329.425 3.605 50 30 EHEALO Cc1oc(NC(=O)C[N@H+]2CCC[C@@H]2c2cccs2)c(C#N)c1C ZINC000025948815 564068694 /nfs/dbraw/zinc/06/86/94/564068694.db2.gz XWXMVSWYQNFOSI-CQSZACIVSA-N 1 2 329.425 3.605 50 30 EHEALO C[C@H](c1nnc(COc2ccccc2C#N)o1)[N@H+](C)Cc1ccccc1 ZINC000521393810 564090888 /nfs/dbraw/zinc/09/08/88/564090888.db2.gz LCKQBRYKJMRGKI-OAHLLOKOSA-N 1 2 348.406 3.713 50 30 EHEALO C[C@H](c1nnc(COc2ccccc2C#N)o1)[N@@H+](C)Cc1ccccc1 ZINC000521393810 564090889 /nfs/dbraw/zinc/09/08/89/564090889.db2.gz LCKQBRYKJMRGKI-OAHLLOKOSA-N 1 2 348.406 3.713 50 30 EHEALO Cc1cccc2c1OCC/C(=C\c1[nH+]ccn1CC(F)(F)F)C2=O ZINC000071793597 564111152 /nfs/dbraw/zinc/11/11/52/564111152.db2.gz IEEBDICDPKODEV-FMIVXFBMSA-N 1 2 336.313 3.803 50 30 EHEALO Cc1ccccc1-c1ncc(C[N@@H+]2CCCn3nc(C#N)cc3C2)s1 ZINC000065532176 564134369 /nfs/dbraw/zinc/13/43/69/564134369.db2.gz AJJHWGRWKAHPDC-UHFFFAOYSA-N 1 2 349.463 3.593 50 30 EHEALO Cc1ccccc1-c1ncc(C[N@H+]2CCCn3nc(C#N)cc3C2)s1 ZINC000065532176 564134370 /nfs/dbraw/zinc/13/43/70/564134370.db2.gz AJJHWGRWKAHPDC-UHFFFAOYSA-N 1 2 349.463 3.593 50 30 EHEALO N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1NCCCn1cc[nH+]c1 ZINC000096346252 564146841 /nfs/dbraw/zinc/14/68/41/564146841.db2.gz BVJCPUOLMPKJCZ-CVEARBPZSA-N 1 2 333.395 3.516 50 30 EHEALO COc1ccc(C(=O)/C=C/c2c[nH+]c3cccc(C)n23)cc1NC(C)=O ZINC000079014632 1021747203 /nfs/dbraw/zinc/74/72/03/1021747203.db2.gz QKSHYHNVLNBMSF-CMDGGOBGSA-N 1 2 349.390 3.506 50 30 EHEALO C=CCn1cc(C[N@H+](Cc2ccccc2F)[C@H](C)COC)c(C)n1 ZINC000055197376 214286216 /nfs/dbraw/zinc/28/62/16/214286216.db2.gz SXCLZWHIWHXVAI-OAHLLOKOSA-N 1 2 331.435 3.554 50 30 EHEALO C=CCn1cc(C[N@@H+](Cc2ccccc2F)[C@H](C)COC)c(C)n1 ZINC000055197376 214286219 /nfs/dbraw/zinc/28/62/19/214286219.db2.gz SXCLZWHIWHXVAI-OAHLLOKOSA-N 1 2 331.435 3.554 50 30 EHEALO Cc1nc(N[NH+]=Cc2ccc(N(C)C)cc2)cc(-c2ccccc2)n1 ZINC000004595529 210229490 /nfs/dbraw/zinc/22/94/90/210229490.db2.gz RWNYEXDBDOSZTM-KGENOOAVSA-N 1 2 331.423 3.964 50 30 EHEALO N#Cc1ccccc1C(=O)N1CCC(c2[nH+]ccn2CC2CCC2)CC1 ZINC000091877227 218083187 /nfs/dbraw/zinc/08/31/87/218083187.db2.gz HTFNUZDKWZFXGK-UHFFFAOYSA-N 1 2 348.450 3.575 50 30 EHEALO C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(-n2cc[nH+]c2)cc1 ZINC000008778556 211006691 /nfs/dbraw/zinc/00/66/91/211006691.db2.gz YIZPJCCQFPZYEZ-LJQANCHMSA-N 1 2 330.391 3.625 50 30 EHEALO C=CC[NH+](CC=C)Cc1nnc(-c2ccccc2Br)o1 ZINC000052868378 258015512 /nfs/dbraw/zinc/01/55/12/258015512.db2.gz DPNNVSDDOFVYHF-UHFFFAOYSA-N 1 2 334.217 3.673 50 30 EHEALO C[C@@H](c1nnc(SCCCC#N)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000044865596 526186933 /nfs/dbraw/zinc/18/69/33/526186933.db2.gz ODIOCKRVFUKYMR-LBPRGKRZSA-N 1 2 349.891 3.939 50 30 EHEALO Cc1oc(NC(=O)C[N@H+](Cc2ccc(F)cc2)C2CC2)c(C#N)c1C ZINC000097000590 563970964 /nfs/dbraw/zinc/97/09/64/563970964.db2.gz JGAJMKVKHKQSKK-UHFFFAOYSA-N 1 2 341.386 3.510 50 30 EHEALO Cc1oc(NC(=O)C[N@@H+](Cc2ccc(F)cc2)C2CC2)c(C#N)c1C ZINC000097000590 563970965 /nfs/dbraw/zinc/97/09/65/563970965.db2.gz JGAJMKVKHKQSKK-UHFFFAOYSA-N 1 2 341.386 3.510 50 30 EHEALO C#CC[N@H+](Cc1nnc(-c2ccccc2)o1)[C@@H]1CCc2ccccc21 ZINC000047405998 564026249 /nfs/dbraw/zinc/02/62/49/564026249.db2.gz JVSDOIXNQBEEAB-LJQANCHMSA-N 1 2 329.403 3.859 50 30 EHEALO C#CC[N@@H+](Cc1nnc(-c2ccccc2)o1)[C@@H]1CCc2ccccc21 ZINC000047405998 564026250 /nfs/dbraw/zinc/02/62/50/564026250.db2.gz JVSDOIXNQBEEAB-LJQANCHMSA-N 1 2 329.403 3.859 50 30 EHEALO COc1ccc(-n2c3ccccc3nc2C[NH+]2CCC(C#N)CC2)cc1 ZINC000057876032 564156303 /nfs/dbraw/zinc/15/63/03/564156303.db2.gz LSWSENFDGNKDFG-UHFFFAOYSA-N 1 2 346.434 3.770 50 30 EHEALO CC[C@H](C)[N@@H+](Cc1ccccc1C#N)Cc1nc2ccccc2c(=O)[nH]1 ZINC000069969970 564172966 /nfs/dbraw/zinc/17/29/66/564172966.db2.gz ZPXKEFFOJFQRNW-HNNXBMFYSA-N 1 2 346.434 3.595 50 30 EHEALO CC[C@H](C)[N@H+](Cc1ccccc1C#N)Cc1nc2ccccc2c(=O)[nH]1 ZINC000069969970 564172967 /nfs/dbraw/zinc/17/29/67/564172967.db2.gz ZPXKEFFOJFQRNW-HNNXBMFYSA-N 1 2 346.434 3.595 50 30 EHEALO COc1ccccc1/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000019773335 212064785 /nfs/dbraw/zinc/06/47/85/212064785.db2.gz CKLUDUQRUWCLEL-KGENOOAVSA-N 1 2 343.858 3.500 50 30 EHEALO C[N@H+](CCC#N)C[C@@H](O)COc1ccc(C(C)(C)CC(C)(C)C)cc1 ZINC000032682351 563682339 /nfs/dbraw/zinc/68/23/39/563682339.db2.gz QCQOIDUVOOYMLI-GOSISDBHSA-N 1 2 346.515 3.986 50 30 EHEALO C[N@@H+](CCC#N)C[C@@H](O)COc1ccc(C(C)(C)CC(C)(C)C)cc1 ZINC000032682351 563682341 /nfs/dbraw/zinc/68/23/41/563682341.db2.gz QCQOIDUVOOYMLI-GOSISDBHSA-N 1 2 346.515 3.986 50 30 EHEALO CC(C)[C@@H](Nc1[nH+]cnc2c1cnn2CCC#N)c1ccc(F)cc1 ZINC000097200123 563973248 /nfs/dbraw/zinc/97/32/48/563973248.db2.gz VETXHTDRNVOHHV-MRXNPFEDSA-N 1 2 338.390 3.688 50 30 EHEALO COc1ccccc1C=NN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000238950388 564087988 /nfs/dbraw/zinc/08/79/88/564087988.db2.gz XTUYRHZGUBVRJJ-UHFFFAOYSA-N 1 2 343.858 3.500 50 30 EHEALO C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@H]1CC[C@@H]2[NH2+]CC#N ZINC000524730135 564103719 /nfs/dbraw/zinc/10/37/19/564103719.db2.gz WWGMIWNOEKZCJH-FLFMNZAJSA-N 1 2 330.516 3.872 50 30 biogenic EHEALO N#Cc1cnc(NCc2cc[nH+]c(N3CCCCC3)c2)c(Cl)c1 ZINC000065537231 564107205 /nfs/dbraw/zinc/10/72/05/564107205.db2.gz DTSGCAPPJPQNJZ-UHFFFAOYSA-N 1 2 327.819 3.604 50 30 EHEALO CC1(C)C[C@H](NC(=O)C[C@H](c2[nH]cc[nH+]2)c2ccccc2)CCO1 ZINC000328592866 564136783 /nfs/dbraw/zinc/13/67/83/564136783.db2.gz PTNHHNNWLHDIDA-CVEARBPZSA-N 1 2 327.428 3.846 50 30 EHEALO N#Cc1ccccc1C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000057861582 564156270 /nfs/dbraw/zinc/15/62/70/564156270.db2.gz OBVBWCHIVZYQJU-UHFFFAOYSA-N 1 2 345.368 3.899 50 30 EHEALO CN1c2ccccc2C(C)(C)/C1=C\C(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000103341463 1016920034 /nfs/dbraw/zinc/92/00/34/1016920034.db2.gz BOCKLHRHQWMGKB-HYARGMPZSA-N 1 2 346.474 3.925 50 30 EHEALO CN1c2ccccc2C(C)(C)/C1=C\C(=O)C[N@H+]1CCc2ccccc2C1 ZINC000103341463 1016920045 /nfs/dbraw/zinc/92/00/45/1016920045.db2.gz BOCKLHRHQWMGKB-HYARGMPZSA-N 1 2 346.474 3.925 50 30 EHEALO C=CCn1cc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccccc3)no2)c(C)n1 ZINC000055358004 214311266 /nfs/dbraw/zinc/31/12/66/214311266.db2.gz QTAUHYPWALTWQX-SFHVURJKSA-N 1 2 349.438 3.765 50 30 EHEALO C=CCn1cc(C[N@H+]2CCC[C@H]2c2nc(-c3ccccc3)no2)c(C)n1 ZINC000055358004 214311269 /nfs/dbraw/zinc/31/12/69/214311269.db2.gz QTAUHYPWALTWQX-SFHVURJKSA-N 1 2 349.438 3.765 50 30 EHEALO C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(-n2cc[nH+]c2)cc1 ZINC000008778557 211006891 /nfs/dbraw/zinc/00/68/91/211006891.db2.gz YIZPJCCQFPZYEZ-IBGZPJMESA-N 1 2 330.391 3.625 50 30 EHEALO C=CC[NH+]1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 ZINC000012343745 258017632 /nfs/dbraw/zinc/01/76/32/258017632.db2.gz CNRMQGRMDIIFLT-UHFFFAOYSA-N 1 2 334.463 3.539 50 30 EHEALO NC(=[NH+]OCC(=O)Nc1ccc(-c2ccccc2)cc1)c1ccccc1 ZINC000005295735 526811000 /nfs/dbraw/zinc/81/10/00/526811000.db2.gz KHPYLXHBYCJWEJ-UHFFFAOYSA-N 1 2 345.402 3.629 50 30 EHEALO C[N@H+](CCC#N)C[C@H](O)COc1ccc(C(C)(C)CC(C)(C)C)cc1 ZINC000032682353 563682362 /nfs/dbraw/zinc/68/23/62/563682362.db2.gz QCQOIDUVOOYMLI-SFHVURJKSA-N 1 2 346.515 3.986 50 30 EHEALO C[N@@H+](CCC#N)C[C@H](O)COc1ccc(C(C)(C)CC(C)(C)C)cc1 ZINC000032682353 563682366 /nfs/dbraw/zinc/68/23/66/563682366.db2.gz QCQOIDUVOOYMLI-SFHVURJKSA-N 1 2 346.515 3.986 50 30 EHEALO CCn1cc(C[N@@H+]2CCO[C@@H](c3ccc(Cl)cc3)C2)cc1C#N ZINC000071748033 563982976 /nfs/dbraw/zinc/98/29/76/563982976.db2.gz NLIBJINSRQPERM-GOSISDBHSA-N 1 2 329.831 3.607 50 30 EHEALO CCn1cc(C[N@H+]2CCO[C@@H](c3ccc(Cl)cc3)C2)cc1C#N ZINC000071748033 563982977 /nfs/dbraw/zinc/98/29/77/563982977.db2.gz NLIBJINSRQPERM-GOSISDBHSA-N 1 2 329.831 3.607 50 30 EHEALO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@H]2[NH2+]CC#N ZINC000061992878 564002856 /nfs/dbraw/zinc/00/28/56/564002856.db2.gz WWGMIWNOEKZCJH-BGILOXMBSA-N 1 2 330.516 3.872 50 30 biogenic EHEALO C=CCn1c(C)nn(C[N@H+]2CCC[C@H]2c2ccc(OC)cc2)c1=S ZINC000014197169 564074128 /nfs/dbraw/zinc/07/41/28/564074128.db2.gz IDSINAMMDWOVTQ-KRWDZBQOSA-N 1 2 344.484 3.712 50 30 EHEALO C=CCn1c(C)nn(C[N@@H+]2CCC[C@H]2c2ccc(OC)cc2)c1=S ZINC000014197169 564074129 /nfs/dbraw/zinc/07/41/29/564074129.db2.gz IDSINAMMDWOVTQ-KRWDZBQOSA-N 1 2 344.484 3.712 50 30 EHEALO Cc1cc(O)c(C[NH+](C)C)c2c1C(=O)/C(=C\c1ccc(F)cc1)O2 ZINC000037857560 213171629 /nfs/dbraw/zinc/17/16/29/213171629.db2.gz IVLGOVLZKJMXOC-CXUHLZMHSA-N 1 2 327.355 3.518 50 30 EHEALO O=C1/C(=N\c2ccc(F)cc2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000000203022 209482334 /nfs/dbraw/zinc/48/23/34/209482334.db2.gz GRJXNLDOFBNMHM-QOCHGBHMSA-N 1 2 337.398 3.737 50 30 EHEALO C[C@@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccco2)O3)C1 ZINC000020518113 212142386 /nfs/dbraw/zinc/14/23/86/212142386.db2.gz QZDSHNHVLIJZHD-CCOVPTLTSA-N 1 2 339.391 3.833 50 30 aggregator,biogenic EHEALO C[C@@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccco2)O3)C1 ZINC000020518113 212142388 /nfs/dbraw/zinc/14/23/88/212142388.db2.gz QZDSHNHVLIJZHD-CCOVPTLTSA-N 1 2 339.391 3.833 50 30 aggregator,biogenic EHEALO Cc1ccccc1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000019791211 212068030 /nfs/dbraw/zinc/06/80/30/212068030.db2.gz NAWCQSKTDDOFJO-KGENOOAVSA-N 1 2 327.859 3.800 50 30 EHEALO CC[C@H]1c2ccsc2CC[N@H+]1CC(=O)Nc1ccccc1C#N ZINC000009363841 211073348 /nfs/dbraw/zinc/07/33/48/211073348.db2.gz NBCULZNLLXOFFS-INIZCTEOSA-N 1 2 325.437 3.568 50 30 EHEALO CC[C@H]1c2ccsc2CC[N@@H+]1CC(=O)Nc1ccccc1C#N ZINC000009363841 211073352 /nfs/dbraw/zinc/07/33/52/211073352.db2.gz NBCULZNLLXOFFS-INIZCTEOSA-N 1 2 325.437 3.568 50 30 EHEALO CN(C)c1c(Cl)cccc1NC(=O)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000328595974 258043160 /nfs/dbraw/zinc/04/31/60/258043160.db2.gz MFCSDQFHOUUJJR-UHFFFAOYSA-N 1 2 347.850 3.554 50 30 EHEALO CN(C)c1c(Cl)cccc1NC(=O)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000328595974 258043161 /nfs/dbraw/zinc/04/31/61/258043161.db2.gz MFCSDQFHOUUJJR-UHFFFAOYSA-N 1 2 347.850 3.554 50 30 EHEALO COc1ccc(/C=[NH+]/Cc2cc(OC)c(OC)c(OC)c2)cc1C ZINC000000110927 563229734 /nfs/dbraw/zinc/22/97/34/563229734.db2.gz HFZLNNFMWDTJTB-RGVLZGJSSA-N 1 2 329.396 3.649 50 30 EHEALO CCCCCNc1nc(N2CCCCC2)c(C#N)c2c1C[N@H+](C)CC2 ZINC000005735158 563548145 /nfs/dbraw/zinc/54/81/45/563548145.db2.gz FDNJZFMQTHKONP-UHFFFAOYSA-N 1 2 341.503 3.534 50 30 EHEALO CCCCCNc1nc(N2CCCCC2)c(C#N)c2c1C[N@@H+](C)CC2 ZINC000005735158 563548148 /nfs/dbraw/zinc/54/81/48/563548148.db2.gz FDNJZFMQTHKONP-UHFFFAOYSA-N 1 2 341.503 3.534 50 30 EHEALO CN(Cc1ccccc1)c1[nH+]cccc1CNc1cc(C#N)ccn1 ZINC000067641278 564134906 /nfs/dbraw/zinc/13/49/06/564134906.db2.gz OUTNEPPLXQUQAS-UHFFFAOYSA-N 1 2 329.407 3.597 50 30 EHEALO [O-]C(=[NH+][C@@H]1CCc2cc(Cl)ccc21)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000328587546 564136552 /nfs/dbraw/zinc/13/65/52/564136552.db2.gz AOMMZYJEDVEINQ-MRXNPFEDSA-N 1 2 344.846 3.844 50 30 EHEALO CCc1[nH+]ccn1[C@H]1CCCN(C([O-])=[NH+][C@@H]2C[C@H]2c2ccccc2)C1 ZINC000330298995 564138375 /nfs/dbraw/zinc/13/83/75/564138375.db2.gz LZGNKFFSDWJMCH-OKZBNKHCSA-N 1 2 338.455 3.553 50 30 EHEALO N#Cc1nc(CCC2CCCCC2)oc1NCCCn1cc[nH+]c1 ZINC000096346353 564146847 /nfs/dbraw/zinc/14/68/47/564146847.db2.gz MHFFSTDAUDOXCY-UHFFFAOYSA-N 1 2 327.432 3.758 50 30 EHEALO C[C@H]1C[N@H+](Cc2cn3ccccc3c2C#N)C[C@H](c2ccccc2)O1 ZINC000070036647 564173433 /nfs/dbraw/zinc/17/34/33/564173433.db2.gz BMDXASIDODXENP-HRAATJIYSA-N 1 2 331.419 3.773 50 30 EHEALO C[C@H]1C[N@@H+](Cc2cn3ccccc3c2C#N)C[C@H](c2ccccc2)O1 ZINC000070036647 564173434 /nfs/dbraw/zinc/17/34/34/564173434.db2.gz BMDXASIDODXENP-HRAATJIYSA-N 1 2 331.419 3.773 50 30 EHEALO Cc1cc(O)c(C[NH+]2CCCC2)c2c1C(=O)/C(=C/c1ccccc1)O2 ZINC000020573552 212148792 /nfs/dbraw/zinc/14/87/92/212148792.db2.gz NMLHINKWOZRWLE-PDGQHHTCSA-N 1 2 335.403 3.913 50 30 EHEALO CC1CC[NH+](CC(=O)Nc2sc3c(c2C#N)[C@H](C)CCC3)CC1 ZINC000019796980 212069328 /nfs/dbraw/zinc/06/93/28/212069328.db2.gz VXADJRVIHVUGGG-CYBMUJFWSA-N 1 2 331.485 3.730 50 30 EHEALO O=C1c2ccc(O)c(C[NH+]3CCCCCC3)c2O/C1=C\c1ccco1 ZINC000002355120 563430046 /nfs/dbraw/zinc/43/00/46/563430046.db2.gz RYTGJEDNSHDPJS-PDGQHHTCSA-N 1 2 339.391 3.977 50 30 EHEALO COc1ccnc(CSC(=[NH2+])Nc2ccccc2C(F)(F)F)c1 ZINC000013133197 563690514 /nfs/dbraw/zinc/69/05/14/563690514.db2.gz KZBDOOQOXRAPQK-UHFFFAOYSA-N 1 2 341.358 3.989 50 30 EHEALO C[C@@H]([NH2+][C@@H](C(N)=O)c1ccc(C#N)cc1)c1cccc(Cl)c1Cl ZINC000117943176 564084222 /nfs/dbraw/zinc/08/42/22/564084222.db2.gz VEKXEBSGNVUOIR-QLJPJBMISA-N 1 2 348.233 3.742 50 30 EHEALO C=C(C)CN1C(=O)/C(=C/c2ccc(-n3cc[nH+]c3)cc2)SC1=S ZINC000096935963 1039570513 /nfs/dbraw/zinc/57/05/13/1039570513.db2.gz WORJJKDMAKSJPP-DHDCSXOGSA-N 1 2 341.461 3.650 50 30 EHEALO COc1ccc(C2(CNC(=O)[C@@H]3CCn4c[nH+]cc4C3)CCC2)cc1 ZINC000329759924 1040684244 /nfs/dbraw/zinc/68/42/44/1040684244.db2.gz PMCOMFQHZCECRG-OAHLLOKOSA-N 1 2 339.439 3.533 50 30 EHEALO C=CCOc1c(Cl)cc(C[NH2+][C@@H](C)c2nnc[nH]2)cc1Cl ZINC000055401631 214318894 /nfs/dbraw/zinc/31/88/94/214318894.db2.gz RUXOIJHSYSLLKL-VIFPVBQESA-N 1 2 327.215 3.527 50 30 EHEALO NC(=[NH+]OCc1coc(-c2ccccc2)n1)c1ccc(Cl)cc1 ZINC000036757170 213116968 /nfs/dbraw/zinc/11/69/68/213116968.db2.gz CYOHVGZCLZEULB-UHFFFAOYSA-N 1 2 327.771 3.832 50 30 EHEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1c[nH]c3ccccc13)O2 ZINC000020649795 212160524 /nfs/dbraw/zinc/16/05/24/212160524.db2.gz KQUXLUHGBFSLGI-NVMNQCDNSA-N 1 2 334.375 3.551 50 30 EHEALO N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NCCCn1cc[nH+]c1 ZINC000020446618 212129767 /nfs/dbraw/zinc/12/97/67/212129767.db2.gz SMPDBVXHXRJUQL-QPJJXVBHSA-N 1 2 337.358 3.554 50 30 EHEALO N#C[C@H](C(=O)C[NH+]1CCC(Cc2ccccc2)CC1)c1ccccc1 ZINC000004838739 526504066 /nfs/dbraw/zinc/50/40/66/526504066.db2.gz ZSYMMCPIBXUXPB-NRFANRHFSA-N 1 2 332.447 3.818 50 30 EHEALO N#Cc1ccc(NC(=O)C[N@H+](Cc2ccco2)Cc2ccccc2)cc1 ZINC000032664859 563678229 /nfs/dbraw/zinc/67/82/29/563678229.db2.gz FYACYEGDKVBMRC-UHFFFAOYSA-N 1 2 345.402 3.792 50 30 EHEALO N#Cc1ccc(NC(=O)C[N@@H+](Cc2ccco2)Cc2ccccc2)cc1 ZINC000032664859 563678232 /nfs/dbraw/zinc/67/82/32/563678232.db2.gz FYACYEGDKVBMRC-UHFFFAOYSA-N 1 2 345.402 3.792 50 30 EHEALO Cc1[nH+]c2ccccc2n1CCCNc1ccc([N+](=O)[O-])cc1C#N ZINC000046229351 563915976 /nfs/dbraw/zinc/91/59/76/563915976.db2.gz XHLZPZLFQJDXIP-UHFFFAOYSA-N 1 2 335.367 3.627 50 30 EHEALO C=CCn1c(C)cc(C(=O)C[N@@H+](C)Cc2ccc(Cl)nc2)c1C ZINC000072308174 563916038 /nfs/dbraw/zinc/91/60/38/563916038.db2.gz RZDKBEXVFWWAAR-UHFFFAOYSA-N 1 2 331.847 3.654 50 30 EHEALO C=CCn1c(C)cc(C(=O)C[N@H+](C)Cc2ccc(Cl)nc2)c1C ZINC000072308174 563916040 /nfs/dbraw/zinc/91/60/40/563916040.db2.gz RZDKBEXVFWWAAR-UHFFFAOYSA-N 1 2 331.847 3.654 50 30 EHEALO N#Cc1ccc(N2CCC(c3[nH]c4ccccc4[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000014307448 563983938 /nfs/dbraw/zinc/98/39/38/563983938.db2.gz DBTADZLYNAOOQF-UHFFFAOYSA-N 1 2 347.378 3.727 50 30 EHEALO C=CC[NH+](CC=C)Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3 ZINC000006174048 564077262 /nfs/dbraw/zinc/07/72/62/564077262.db2.gz ARISFUDOUUHMSS-UHFFFAOYSA-N 1 2 325.408 3.551 50 30 EHEALO C[C@@H](c1nnc(COc2ccccc2C#N)o1)[N@H+](C)Cc1ccccc1 ZINC000521393809 564090873 /nfs/dbraw/zinc/09/08/73/564090873.db2.gz LCKQBRYKJMRGKI-HNNXBMFYSA-N 1 2 348.406 3.713 50 30 EHEALO C[C@@H](c1nnc(COc2ccccc2C#N)o1)[N@@H+](C)Cc1ccccc1 ZINC000521393809 564090874 /nfs/dbraw/zinc/09/08/74/564090874.db2.gz LCKQBRYKJMRGKI-HNNXBMFYSA-N 1 2 348.406 3.713 50 30 EHEALO N#CC1(CCC[N@@H+]2CCO[C@H](c3cccc(Cl)c3)C2)CCOCC1 ZINC000281405739 564144362 /nfs/dbraw/zinc/14/43/62/564144362.db2.gz QVMMFMCPWSVXRQ-SFHVURJKSA-N 1 2 348.874 3.814 50 30 EHEALO N#CC1(CCC[N@H+]2CCO[C@H](c3cccc(Cl)c3)C2)CCOCC1 ZINC000281405739 564144363 /nfs/dbraw/zinc/14/43/63/564144363.db2.gz QVMMFMCPWSVXRQ-SFHVURJKSA-N 1 2 348.874 3.814 50 30 EHEALO N#Cc1cc([N+](=O)[O-])ccc1N1CCC(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000022318119 212290167 /nfs/dbraw/zinc/29/01/67/212290167.db2.gz YFCQFSFJHAFMGS-UHFFFAOYSA-N 1 2 347.378 3.727 50 30 EHEALO C=CCn1c2ccccc2n(CCCOc2ccc(F)cc2)c1=[NH2+] ZINC000020069500 212099712 /nfs/dbraw/zinc/09/97/12/212099712.db2.gz BJAOAWRSWZMBGB-UHFFFAOYSA-N 1 2 325.387 3.716 50 30 EHEALO Cc1cc(C)nc(NC(=[NH2+])Nc2cccc(OCc3ccccc3)c2)n1 ZINC000013154370 563691445 /nfs/dbraw/zinc/69/14/45/563691445.db2.gz WUJQDEZSNSBLJB-UHFFFAOYSA-N 1 2 347.422 3.731 50 30 EHEALO CC1CC[NH+](CN2c3ccccc3/C(=N/c3ccccc3)C2=O)CC1 ZINC000033285882 563972966 /nfs/dbraw/zinc/97/29/66/563972966.db2.gz VDQYHWZTJISQLS-XDOYNYLZSA-N 1 2 333.435 3.843 50 30 EHEALO CC(C)(C)c1ccc([C@@H]2CC(=O)C=C(NCCc3c[nH]c[nH+]3)C2)cc1 ZINC000100432745 563982612 /nfs/dbraw/zinc/98/26/12/563982612.db2.gz RGRKCJNYATUFGD-INIZCTEOSA-N 1 2 337.467 3.870 50 30 EHEALO CC(C)(C)c1ccc([C@@H]2CC(=O)C=C(NCCc3c[nH+]c[nH]3)C2)cc1 ZINC000100432745 563982613 /nfs/dbraw/zinc/98/26/13/563982613.db2.gz RGRKCJNYATUFGD-INIZCTEOSA-N 1 2 337.467 3.870 50 30 EHEALO N#Cc1cccc(-c2[nH+]ccn2CC[C@H]2COc3ccccc3O2)c1 ZINC000071767562 563983077 /nfs/dbraw/zinc/98/30/77/563983077.db2.gz BINIKWHWPAPKHV-KRWDZBQOSA-N 1 2 331.375 3.652 50 30 EHEALO C=CCNc1nnc(SCc2cn3cc(Cl)ccc3[nH+]2)s1 ZINC000005754075 564028854 /nfs/dbraw/zinc/02/88/54/564028854.db2.gz OLVAUUBFNNUKQL-UHFFFAOYSA-N 1 2 337.861 3.729 50 30 EHEALO [O-]C(=[NH+]c1ccc(F)c(C2CC2)c1)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000328588968 564136661 /nfs/dbraw/zinc/13/66/61/564136661.db2.gz ZKVQKAOBILOXEB-OAHLLOKOSA-N 1 2 328.391 3.610 50 30 EHEALO Cc1ccc(-n2cc[nH+]c2)c(C(=O)N[C@@H]2CCC(=O)NC23CCC3)c1 ZINC000328728208 564137222 /nfs/dbraw/zinc/13/72/22/564137222.db2.gz DRNWAFFPFJKBLA-MRXNPFEDSA-N 1 2 338.411 3.527 50 30 EHEALO CSc1ccc(C[N@H+](C)CC(=O)Nc2oc(C)c(C)c2C#N)cc1 ZINC000011759060 211245026 /nfs/dbraw/zinc/24/50/26/211245026.db2.gz HDFRQQRYYPBUGY-UHFFFAOYSA-N 1 2 343.452 3.561 50 30 EHEALO CSc1ccc(C[N@@H+](C)CC(=O)Nc2oc(C)c(C)c2C#N)cc1 ZINC000011759060 211245028 /nfs/dbraw/zinc/24/50/28/211245028.db2.gz HDFRQQRYYPBUGY-UHFFFAOYSA-N 1 2 343.452 3.561 50 30 EHEALO CCN(CC)c1ccc(C=[NH+]Nc2ccccc2[N+](=O)[O-])c(O)c1 ZINC000004046207 520881962 /nfs/dbraw/zinc/88/19/62/520881962.db2.gz AHVCEGBXANWKRA-LDADJPATSA-N 1 2 328.372 3.593 50 30 EHEALO C[NH+](C)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 ZINC000000175659 564003171 /nfs/dbraw/zinc/00/31/71/564003171.db2.gz IFCBGAQTKDYXAL-UHFFFAOYSA-N 1 2 326.783 3.694 50 30 EHEALO C[C@H]1C[N@H+](Cc2cn3ccccc3c2C#N)C[C@@H](c2ccccc2)O1 ZINC000106755526 564026624 /nfs/dbraw/zinc/02/66/24/564026624.db2.gz BMDXASIDODXENP-KKSFZXQISA-N 1 2 331.419 3.773 50 30 EHEALO C[C@H]1C[N@@H+](Cc2cn3ccccc3c2C#N)C[C@@H](c2ccccc2)O1 ZINC000106755526 564026625 /nfs/dbraw/zinc/02/66/25/564026625.db2.gz BMDXASIDODXENP-KKSFZXQISA-N 1 2 331.419 3.773 50 30 EHEALO Cn1cc[nH+]c1[C@H](Nc1c(F)cc(C#N)cc1F)c1ccc(F)cc1 ZINC000058304968 564158518 /nfs/dbraw/zinc/15/85/18/564158518.db2.gz VIMIOEKTURKGLV-MRXNPFEDSA-N 1 2 342.324 3.911 50 30 EHEALO Clc1ccccc1C[NH+]1CCN(/N=C/C=C/c2ccco2)CC1 ZINC000020082433 258057100 /nfs/dbraw/zinc/05/71/00/258057100.db2.gz KVKNNWCEKLSEQH-KOWPSSNVSA-N 1 2 329.831 3.750 50 30 EHEALO C=CCN(Cc1ccccc1Cl)C(=O)c1ccc2[nH+]ccn2c1 ZINC000055386091 518786005 /nfs/dbraw/zinc/78/60/05/518786005.db2.gz NQIHDNSZUOORBO-UHFFFAOYSA-N 1 2 325.799 3.816 50 30 EHEALO CCn1cc(-c2cc(-c3[nH+]c[nH]c3C)c(C#N)c(N)n2)c2ccccc21 ZINC000071498744 563935438 /nfs/dbraw/zinc/93/54/38/563935438.db2.gz QRXVOYKFINHFBB-UHFFFAOYSA-N 1 2 342.406 3.876 50 30 EHEALO Cn1c2cc(C#N)ccc2[nH+]c1NCc1cccc(OC(F)F)c1 ZINC000225640742 564082327 /nfs/dbraw/zinc/08/23/27/564082327.db2.gz YHUHJEMISFGWJC-UHFFFAOYSA-N 1 2 328.322 3.658 50 30 EHEALO C=CCN(Cc1[nH+]ccn1Cc1ccccc1Cl)C(=O)NC(C)C ZINC000006689481 564095817 /nfs/dbraw/zinc/09/58/17/564095817.db2.gz HBZKXDVOXYHAJN-UHFFFAOYSA-N 1 2 346.862 3.691 50 30 EHEALO COc1ccc(-c2nc(C[N@H+](CCC#N)[C@H](C)C3CC3)co2)cc1 ZINC000069595938 564170800 /nfs/dbraw/zinc/17/08/00/564170800.db2.gz UQTVDEJXAQOBRK-CQSZACIVSA-N 1 2 325.412 3.864 50 30 EHEALO COc1ccc(-c2nc(C[N@@H+](CCC#N)[C@H](C)C3CC3)co2)cc1 ZINC000069595938 564170801 /nfs/dbraw/zinc/17/08/01/564170801.db2.gz UQTVDEJXAQOBRK-CQSZACIVSA-N 1 2 325.412 3.864 50 30 EHEALO N#Cc1cnc(NCc2ccc[nH+]c2N2CCCCC2)c(Cl)c1 ZINC000069657151 564171245 /nfs/dbraw/zinc/17/12/45/564171245.db2.gz RPVKRJAHZSVQSQ-UHFFFAOYSA-N 1 2 327.819 3.604 50 30 EHEALO CCn1c[nH+]cc1[C@@H]1CCCCN1C(=O)Nc1ccc(F)c(C#N)c1 ZINC000952995360 1137485977 /nfs/dbraw/zinc/48/59/77/1137485977.db2.gz JMKQAUZDTYUVBH-INIZCTEOSA-N 1 2 341.390 3.673 50 30 EHEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccco1)O2 ZINC000020519004 212142266 /nfs/dbraw/zinc/14/22/66/212142266.db2.gz YPJDJNLUCZUMSL-BOPFTXTBSA-N 1 2 327.380 3.833 50 30 EHEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccco1)O2 ZINC000020519004 212142268 /nfs/dbraw/zinc/14/22/68/212142268.db2.gz YPJDJNLUCZUMSL-BOPFTXTBSA-N 1 2 327.380 3.833 50 30 EHEALO Cc1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000019790565 212067861 /nfs/dbraw/zinc/06/78/61/212067861.db2.gz PQWLYSBPFYMUTB-KGENOOAVSA-N 1 2 327.859 3.800 50 30 EHEALO C[C@H](c1nnc(SCCCC#N)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000044865600 526189974 /nfs/dbraw/zinc/18/99/74/526189974.db2.gz ODIOCKRVFUKYMR-GFCCVEGCSA-N 1 2 349.891 3.939 50 30 EHEALO Cc1cc(C)c(C#N)c(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)n1 ZINC000004291913 564161493 /nfs/dbraw/zinc/16/14/93/564161493.db2.gz YKWLFRLMBIEMLG-UHFFFAOYSA-N 1 2 340.858 3.546 50 30 EHEALO O=C(N=C1[NH+]=C2N=CC=CN2Cc2ccccc21)c1ccc(Cl)cc1 ZINC000263626614 1124948605 /nfs/dbraw/zinc/94/86/05/1124948605.db2.gz ONOLVSICWQAGKU-UHFFFAOYSA-N 1 2 348.793 3.697 50 30 EHEALO CC[C@H](C)/[NH+]=C/c1c(Nc2ccccc2)nc2c(C)cccn2c1=O ZINC000013136732 211527986 /nfs/dbraw/zinc/52/79/86/211527986.db2.gz LGBHTVHMCNLCHI-PCXKXAPESA-N 1 2 334.423 3.964 50 30 EHEALO Cc1[nH]cc(-c2c(C#N)c(N)nc3c2C[C@@H](c2ccccc2)CC3)[nH+]1 ZINC000071750256 563982997 /nfs/dbraw/zinc/98/29/97/563982997.db2.gz IDDRMGGOBBZRNT-AWEZNQCLSA-N 1 2 329.407 3.507 50 30 EHEALO O=c1[nH]c2ccccc2cc1C=[NH+]CCCN1CCc2ccccc21 ZINC000104560365 564023913 /nfs/dbraw/zinc/02/39/13/564023913.db2.gz AZBNIMZRKSZONB-JCMHNJIXSA-N 1 2 331.419 3.812 50 30 EHEALO N#Cc1cccc(C[N@@H+]2CCCC[C@H]2c2nc(-c3cccnc3)no2)c1 ZINC000065286270 564104383 /nfs/dbraw/zinc/10/43/83/564104383.db2.gz BAYJPNITAGTAPB-SFHVURJKSA-N 1 2 345.406 3.730 50 30 EHEALO N#Cc1cccc(C[N@H+]2CCCC[C@H]2c2nc(-c3cccnc3)no2)c1 ZINC000065286270 564104384 /nfs/dbraw/zinc/10/43/84/564104384.db2.gz BAYJPNITAGTAPB-SFHVURJKSA-N 1 2 345.406 3.730 50 30 EHEALO N#Cc1ccc(-c2csc(NC(=O)c3ccc4[nH+]ccn4c3)n2)cc1 ZINC000069564767 564170472 /nfs/dbraw/zinc/17/04/72/564170472.db2.gz MFZWHXSDWBBADB-UHFFFAOYSA-N 1 2 345.387 3.582 50 30 EHEALO CC(C)c1cc(-c2ccccc2OCCn2cc[nH+]c2)c(C#N)c(N)n1 ZINC000067803427 215215694 /nfs/dbraw/zinc/21/56/94/215215694.db2.gz NXTXPWCYYHGSEF-UHFFFAOYSA-N 1 2 347.422 3.601 50 30 EHEALO C[C@@H](C(=O)Nc1ccccc1C#N)[N@H+](C)Cc1ccc(Cl)s1 ZINC000008769787 211004166 /nfs/dbraw/zinc/00/41/66/211004166.db2.gz UPPABMJWECMBBJ-NSHDSACASA-N 1 2 333.844 3.732 50 30 EHEALO C[C@@H](C(=O)Nc1ccccc1C#N)[N@@H+](C)Cc1ccc(Cl)s1 ZINC000008769787 211004170 /nfs/dbraw/zinc/00/41/70/211004170.db2.gz UPPABMJWECMBBJ-NSHDSACASA-N 1 2 333.844 3.732 50 30 EHEALO CCn1cc(C[N@@H+]2CCO[C@H](c3ccc(Cl)cc3)C2)cc1C#N ZINC000071748032 563982983 /nfs/dbraw/zinc/98/29/83/563982983.db2.gz NLIBJINSRQPERM-SFHVURJKSA-N 1 2 329.831 3.607 50 30 EHEALO CCn1cc(C[N@H+]2CCO[C@H](c3ccc(Cl)cc3)C2)cc1C#N ZINC000071748032 563982984 /nfs/dbraw/zinc/98/29/84/563982984.db2.gz NLIBJINSRQPERM-SFHVURJKSA-N 1 2 329.831 3.607 50 30 EHEALO C[C@@H]([NH2+][C@H](C(N)=O)c1ccc(C#N)cc1)c1cccc(Cl)c1Cl ZINC000117943173 564084244 /nfs/dbraw/zinc/08/42/44/564084244.db2.gz VEKXEBSGNVUOIR-HWPZZCPQSA-N 1 2 348.233 3.742 50 30 EHEALO Cc1ccsc1C=NN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000244858629 564088615 /nfs/dbraw/zinc/08/86/15/564088615.db2.gz VOVVYKICEUVJND-UHFFFAOYSA-N 1 2 333.888 3.862 50 30 EHEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[N@@H+]3CCCC[C@H]3C)sc2C1 ZINC000251614275 564112496 /nfs/dbraw/zinc/11/24/96/564112496.db2.gz HCWCJKVCDIZVRX-CHWSQXEVSA-N 1 2 331.485 3.557 50 30 EHEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[N@H+]3CCCC[C@H]3C)sc2C1 ZINC000251614275 564112497 /nfs/dbraw/zinc/11/24/97/564112497.db2.gz HCWCJKVCDIZVRX-CHWSQXEVSA-N 1 2 331.485 3.557 50 30 EHEALO O=C(/C=C/c1ccc(-n2cc[nH+]c2)cc1)c1ccc2c(c1)OCCCO2 ZINC000020621249 212156832 /nfs/dbraw/zinc/15/68/32/212156832.db2.gz NERIHJLKSQZJLW-XBXARRHUSA-N 1 2 346.386 3.930 50 30 EHEALO CC#CC[N@@H+](Cc1ccco1)Cc1c[nH]nc1-c1ccc(F)cc1F ZINC000012316571 211343747 /nfs/dbraw/zinc/34/37/47/211343747.db2.gz GCPHTWPCNYKAQP-UHFFFAOYSA-N 1 2 341.361 3.973 50 30 EHEALO CC#CC[N@H+](Cc1ccco1)Cc1c[nH]nc1-c1ccc(F)cc1F ZINC000012316571 211343741 /nfs/dbraw/zinc/34/37/41/211343741.db2.gz GCPHTWPCNYKAQP-UHFFFAOYSA-N 1 2 341.361 3.973 50 30 EHEALO CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)C[NH+]3CCCC3)sc2C1 ZINC000002487578 564017685 /nfs/dbraw/zinc/01/76/85/564017685.db2.gz LOMIKQNMGVLLCU-CYBMUJFWSA-N 1 2 345.512 3.805 50 30 EHEALO Cc1noc(C[N@H+](CCc2cccs2)Cc2cccc(C#N)c2)n1 ZINC000048301617 564030840 /nfs/dbraw/zinc/03/08/40/564030840.db2.gz UXGNMMWFOADFSI-UHFFFAOYSA-N 1 2 338.436 3.556 50 30 EHEALO Cc1noc(C[N@@H+](CCc2cccs2)Cc2cccc(C#N)c2)n1 ZINC000048301617 564030841 /nfs/dbraw/zinc/03/08/41/564030841.db2.gz UXGNMMWFOADFSI-UHFFFAOYSA-N 1 2 338.436 3.556 50 30 EHEALO N#Cc1ccsc1NC(=O)C[N@H+]1CCC[C@H]1c1ccc(F)cc1 ZINC000025443079 564054363 /nfs/dbraw/zinc/05/43/63/564054363.db2.gz ICENNYVFYUGDGX-HNNXBMFYSA-N 1 2 329.400 3.534 50 30 EHEALO N#Cc1ccsc1NC(=O)C[N@@H+]1CCC[C@H]1c1ccc(F)cc1 ZINC000025443079 564054364 /nfs/dbraw/zinc/05/43/64/564054364.db2.gz ICENNYVFYUGDGX-HNNXBMFYSA-N 1 2 329.400 3.534 50 30 EHEALO CCN(CC)c1ccc(C=[NH+]Nc2ccccc2[N+](=O)[O-])c(O)c1 ZINC000252459934 564118634 /nfs/dbraw/zinc/11/86/34/564118634.db2.gz AHVCEGBXANWKRA-UHFFFAOYSA-N 1 2 328.372 3.593 50 30 EHEALO Cc1[nH+]c2ccccc2n1C1CCN(c2c(C#N)cccc2C#N)CC1 ZINC000373701239 564121392 /nfs/dbraw/zinc/12/13/92/564121392.db2.gz LGKLDCBUIFNVMS-UHFFFAOYSA-N 1 2 341.418 3.930 50 30 EHEALO N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1NCCCn1cc[nH+]c1 ZINC000096346250 564146874 /nfs/dbraw/zinc/14/68/74/564146874.db2.gz BVJCPUOLMPKJCZ-HOTGVXAUSA-N 1 2 333.395 3.516 50 30 EHEALO C[N@H+](CC(=O)Nc1ccc(C#N)cc1)Cc1ccc(Cl)c(Cl)c1 ZINC000003588268 210059422 /nfs/dbraw/zinc/05/94/22/210059422.db2.gz VBZWVHQCAXABMP-UHFFFAOYSA-N 1 2 348.233 3.936 50 30 EHEALO C[N@@H+](CC(=O)Nc1ccc(C#N)cc1)Cc1ccc(Cl)c(Cl)c1 ZINC000003588268 210059427 /nfs/dbraw/zinc/05/94/27/210059427.db2.gz VBZWVHQCAXABMP-UHFFFAOYSA-N 1 2 348.233 3.936 50 30 EHEALO COc1cccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000019879388 212078324 /nfs/dbraw/zinc/07/83/24/212078324.db2.gz QEVLYGAVMBKXIU-KGENOOAVSA-N 1 2 343.858 3.500 50 30 EHEALO C/C(=N\N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(O)cc1 ZINC000019593989 212050844 /nfs/dbraw/zinc/05/08/44/212050844.db2.gz BZFLKIWGNVQLMN-RCCKNPSSSA-N 1 2 343.858 3.587 50 30 EHEALO N#Cc1cc(N2CCC(c3[nH]c4ccccc4[nH+]3)CC2)ccc1[N+](=O)[O-] ZINC000095972543 218477730 /nfs/dbraw/zinc/47/77/30/218477730.db2.gz XKYDIYZVKMMQGF-UHFFFAOYSA-N 1 2 347.378 3.727 50 30 EHEALO Cc1[nH+]c2ccccc2n1C1CCN(c2nccc(C)c2C#N)CC1 ZINC000328588368 258045645 /nfs/dbraw/zinc/04/56/45/258045645.db2.gz CVBDXYKUENVPHP-UHFFFAOYSA-N 1 2 331.423 3.761 50 30 EHEALO C=C(C)COc1cccc(C(=O)NCc2cn3cc(C)ccc3[nH+]2)c1 ZINC000055385488 518619342 /nfs/dbraw/zinc/61/93/42/518619342.db2.gz TYTOPJRJNXPOBF-UHFFFAOYSA-N 1 2 335.407 3.528 50 30 EHEALO C=CCOc1cccc(NC(=O)c2cccc(Cn3cc[nH+]c3)c2)c1 ZINC000055724861 519056982 /nfs/dbraw/zinc/05/69/82/519056982.db2.gz YNMRCNRTQNHZGX-UHFFFAOYSA-N 1 2 333.391 3.749 50 30 EHEALO C[C@@H](Nc1[nH+]cnc2c1cnn2CCC#N)c1cc2ccccc2o1 ZINC000097200335 563970445 /nfs/dbraw/zinc/97/04/45/563970445.db2.gz QEAABACVTFNOLS-GFCCVEGCSA-N 1 2 332.367 3.659 50 30 EHEALO C=CCNc1nc(Cl)c(C#N)c2c1C[N@H+](Cc1ccccc1)CC2 ZINC000013512248 564073849 /nfs/dbraw/zinc/07/38/49/564073849.db2.gz YDBCKJCMDNZSHF-UHFFFAOYSA-N 1 2 338.842 3.763 50 30 EHEALO C=CCNc1nc(Cl)c(C#N)c2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000013512248 564073850 /nfs/dbraw/zinc/07/38/50/564073850.db2.gz YDBCKJCMDNZSHF-UHFFFAOYSA-N 1 2 338.842 3.763 50 30 EHEALO CCCCCCCCn1nnn(CCSc2ccccc2)c1=[NH2+] ZINC000102189352 564083125 /nfs/dbraw/zinc/08/31/25/564083125.db2.gz BHOMJPYMEWQBMV-UHFFFAOYSA-N 1 2 333.505 3.712 50 30 EHEALO CN(C)c1[nH+]cccc1CNc1c(C#N)cnc2ccc(Cl)cc21 ZINC000089322888 564089631 /nfs/dbraw/zinc/08/96/31/564089631.db2.gz NCYOSIXUSBTPQX-UHFFFAOYSA-N 1 2 337.814 3.833 50 30 EHEALO CCc1[nH+]ccn1[C@@H]1CCCN(C([O-])=[NH+][C@@H]2C[C@H]2c2ccccc2)C1 ZINC000330298994 564138350 /nfs/dbraw/zinc/13/83/50/564138350.db2.gz LZGNKFFSDWJMCH-FGTMMUONSA-N 1 2 338.455 3.553 50 30 EHEALO C[C@H]1CCCC[N@@H+]1CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000002886794 564152909 /nfs/dbraw/zinc/15/29/09/564152909.db2.gz MWWNFBMMPFQKBZ-ZDUSSCGKSA-N 1 2 331.485 3.702 50 30 EHEALO C[C@H]1CCCC[N@H+]1CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000002886794 564152910 /nfs/dbraw/zinc/15/29/10/564152910.db2.gz MWWNFBMMPFQKBZ-ZDUSSCGKSA-N 1 2 331.485 3.702 50 30 EHEALO C[N@H+](CC(=O)N(CCC#N)c1cccc(Cl)c1)Cc1ccsc1 ZINC000009975829 564174980 /nfs/dbraw/zinc/17/49/80/564174980.db2.gz ZYPSCTOGBFAVSV-UHFFFAOYSA-N 1 2 347.871 3.780 50 30 EHEALO C[N@@H+](CC(=O)N(CCC#N)c1cccc(Cl)c1)Cc1ccsc1 ZINC000009975829 564174981 /nfs/dbraw/zinc/17/49/81/564174981.db2.gz ZYPSCTOGBFAVSV-UHFFFAOYSA-N 1 2 347.871 3.780 50 30 EHEALO Cc1c[nH+]c(C2CN(Cc3cccc(C#N)c3)C2)n1Cc1ccccc1 ZINC000575552361 1131572948 /nfs/dbraw/zinc/57/29/48/1131572948.db2.gz AKOOMPYSJXZIOV-UHFFFAOYSA-N 1 2 342.446 3.711 50 30 EHEALO CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/[NH+]=C/N(C)C ZINC000100843672 219108652 /nfs/dbraw/zinc/10/86/52/219108652.db2.gz PNZDGYGQGGIIRP-WOJGMQOQSA-N 1 2 332.425 3.822 50 30 EHEALO Cc1cc(C[C@@H](C)n2cc[nH+]c2-c2ccc(C#CC(C)(C)O)cc2)n[nH]1 ZINC000072427193 216217683 /nfs/dbraw/zinc/21/76/83/216217683.db2.gz JBBKMRKCSUYUED-MRXNPFEDSA-N 1 2 348.450 3.508 50 30 EHEALO Cc1cc(C[C@@H](C)n2cc[nH+]c2-c2ccc(C#CC(C)(C)O)cc2)[nH]n1 ZINC000072427193 216217685 /nfs/dbraw/zinc/21/76/85/216217685.db2.gz JBBKMRKCSUYUED-MRXNPFEDSA-N 1 2 348.450 3.508 50 30 EHEALO C/C(=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000022107570 212277708 /nfs/dbraw/zinc/27/77/08/212277708.db2.gz IATKSYNVQJOVIS-PGMHBOJBSA-N 1 2 327.859 3.882 50 30 EHEALO C[C@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccco2)O3)C1 ZINC000020518115 212142962 /nfs/dbraw/zinc/14/29/62/212142962.db2.gz QZDSHNHVLIJZHD-VQIMKDEXSA-N 1 2 339.391 3.833 50 30 aggregator,biogenic EHEALO C[C@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccco2)O3)C1 ZINC000020518115 212142963 /nfs/dbraw/zinc/14/29/63/212142963.db2.gz QZDSHNHVLIJZHD-VQIMKDEXSA-N 1 2 339.391 3.833 50 30 aggregator,biogenic EHEALO C[N@H+](CCCC#N)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000008944650 211022378 /nfs/dbraw/zinc/02/23/78/211022378.db2.gz IJYOUIWAEUTJAN-UHFFFAOYSA-N 1 2 333.741 3.533 50 30 EHEALO C[N@@H+](CCCC#N)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000008944650 211022382 /nfs/dbraw/zinc/02/23/82/211022382.db2.gz IJYOUIWAEUTJAN-UHFFFAOYSA-N 1 2 333.741 3.533 50 30 EHEALO Fc1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000016677832 563820548 /nfs/dbraw/zinc/82/05/48/563820548.db2.gz AJSRKARIJFFVLH-FYJGNVAPSA-N 1 2 331.822 3.631 50 30 EHEALO CCOC(=O)c1ccc(N/C=[NH+]/c2ccc(C(=O)OCC)cc2)cc1 ZINC000016890104 564010483 /nfs/dbraw/zinc/01/04/83/564010483.db2.gz GQCWLVKRYZIQBN-UHFFFAOYSA-N 1 2 340.379 3.812 50 30 EHEALO C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2[NH2+]CC#N ZINC000524730137 564103747 /nfs/dbraw/zinc/10/37/47/564103747.db2.gz WWGMIWNOEKZCJH-TWHJCCPZSA-N 1 2 330.516 3.872 50 30 biogenic EHEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[N@@H+]3CCCC[C@@H]3C)sc2C1 ZINC000014193818 564112287 /nfs/dbraw/zinc/11/22/87/564112287.db2.gz HCWCJKVCDIZVRX-OLZOCXBDSA-N 1 2 331.485 3.557 50 30 EHEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[N@H+]3CCCC[C@@H]3C)sc2C1 ZINC000014193818 564112288 /nfs/dbraw/zinc/11/22/88/564112288.db2.gz HCWCJKVCDIZVRX-OLZOCXBDSA-N 1 2 331.485 3.557 50 30 EHEALO