smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc2c(C)nc(NC3=[NH+]CN(Cc4ccccc4)CN3)nc12 ZINC000019324509 202004048 /nfs/dbraw/zinc/00/40/48/202004048.db2.gz YEWDZGOMPSDIFP-UHFFFAOYSA-N 1 2 346.438 2.844 50 30 EFEALO Oc1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1O ZINC000019791036 202021496 /nfs/dbraw/zinc/02/14/96/202021496.db2.gz GAZOUNTWBRXNCT-UDWIEESQSA-N 1 2 345.830 2.903 50 30 EFEALO C[N@@H+]1CCc2c(C#N)c(N3CCCCC3)nc(N3CCCC3)c2C1 ZINC000000196278 283171497 /nfs/dbraw/zinc/17/14/97/283171497.db2.gz PCLZFUIISIOAJX-UHFFFAOYSA-N 1 2 325.460 2.532 50 30 EFEALO C[N@H+]1CCc2c(C#N)c(N3CCCCC3)nc(N3CCCC3)c2C1 ZINC000000196278 283171498 /nfs/dbraw/zinc/17/14/98/283171498.db2.gz PCLZFUIISIOAJX-UHFFFAOYSA-N 1 2 325.460 2.532 50 30 EFEALO CC(C)[N@@H+]1CCc2c(C#N)c(NCc3ccccc3)n3cnnc3c2C1 ZINC000020676982 202052203 /nfs/dbraw/zinc/05/22/03/202052203.db2.gz LXYGKWXBDSAEBO-UHFFFAOYSA-N 1 2 346.438 2.980 50 30 EFEALO CC(C)[N@H+]1CCc2c(C#N)c(NCc3ccccc3)n3cnnc3c2C1 ZINC000020676982 202052205 /nfs/dbraw/zinc/05/22/05/202052205.db2.gz LXYGKWXBDSAEBO-UHFFFAOYSA-N 1 2 346.438 2.980 50 30 EFEALO CC(C)(O)C#Cc1ccc(C(=O)N2CCC(c3[nH]cc[nH+]3)CC2)cc1 ZINC000072440742 216235304 /nfs/dbraw/zinc/23/53/04/216235304.db2.gz KFHCDIFUASQFDV-UHFFFAOYSA-N 1 2 337.423 2.552 50 30 EFEALO OCC#Cc1ccc(C[N@@H+]2CCc3[nH]nc(C4CCC4)c3C2)s1 ZINC000023620124 212386310 /nfs/dbraw/zinc/38/63/10/212386310.db2.gz HWHDBUCUSNSOPQ-UHFFFAOYSA-N 1 2 327.453 2.641 50 30 EFEALO OCC#Cc1ccc(C[N@H+]2CCc3[nH]nc(C4CCC4)c3C2)s1 ZINC000023620124 212386312 /nfs/dbraw/zinc/38/63/12/212386312.db2.gz HWHDBUCUSNSOPQ-UHFFFAOYSA-N 1 2 327.453 2.641 50 30 EFEALO OCC#Cc1ccc(C[N@@H+]2CCc3n[nH]c(C4CCC4)c3C2)s1 ZINC000023620124 212386314 /nfs/dbraw/zinc/38/63/14/212386314.db2.gz HWHDBUCUSNSOPQ-UHFFFAOYSA-N 1 2 327.453 2.641 50 30 EFEALO OCC#Cc1ccc(C[N@H+]2CCc3n[nH]c(C4CCC4)c3C2)s1 ZINC000023620124 212386316 /nfs/dbraw/zinc/38/63/16/212386316.db2.gz HWHDBUCUSNSOPQ-UHFFFAOYSA-N 1 2 327.453 2.641 50 30 EFEALO COc1ccc(/C=[NH+]/CCCNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000102545620 204040522 /nfs/dbraw/zinc/04/05/22/204040522.db2.gz YZZNEVZSLIMQBA-XMHGGMMESA-N 1 2 346.452 2.791 50 30 EFEALO C=CCn1cc(C[NH2+]Cc2nncn2CCc2ccccc2)c(C)n1 ZINC000055061179 258014985 /nfs/dbraw/zinc/01/49/85/258014985.db2.gz GQLCXMIFFCGVSJ-UHFFFAOYSA-N 1 2 336.443 2.502 50 30 EFEALO Cc1cc(O)c(C(=O)/C=C/c2ccc3c(c2)C[N@H+](C)CC3)c(=O)o1 ZINC000020411741 301365476 /nfs/dbraw/zinc/36/54/76/301365476.db2.gz FBJXYKDQIQQKHK-GQCTYLIASA-N 1 2 325.364 2.538 50 30 biogenic EFEALO Cc1cc(O)c(C(=O)/C=C/c2ccc3c(c2)C[N@@H+](C)CC3)c(=O)o1 ZINC000020411741 301365479 /nfs/dbraw/zinc/36/54/79/301365479.db2.gz FBJXYKDQIQQKHK-GQCTYLIASA-N 1 2 325.364 2.538 50 30 biogenic EFEALO CCCCn1cc[nH+]c1C1CCN(C(=O)c2ccc(C#N)nc2)CC1 ZINC000095521507 473218816 /nfs/dbraw/zinc/21/88/16/473218816.db2.gz SYQYXFUYTFHUPE-UHFFFAOYSA-N 1 2 337.427 2.970 50 30 EFEALO Cc1cc(C)[nH+]c(NNC=C2C(=O)CC(c3ccccc3)CC2=O)n1 ZINC000018209052 471972443 /nfs/dbraw/zinc/97/24/43/471972443.db2.gz FQQPRJXWIHJAJR-PZUDMAOCSA-N 1 2 336.395 2.872 50 30 EFEALO CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)[N@@H+](C)C2 ZINC000019144420 471977625 /nfs/dbraw/zinc/97/76/25/471977625.db2.gz JNZMHFFFQPMHBG-UHFFFAOYSA-N 1 2 346.500 2.668 50 30 EFEALO CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)[N@H+](C)C2 ZINC000019144420 471977627 /nfs/dbraw/zinc/97/76/27/471977627.db2.gz JNZMHFFFQPMHBG-UHFFFAOYSA-N 1 2 346.500 2.668 50 30 EFEALO COc1c2c(cc3c1[C@@H](C#C[C@@](C)(O)CC(C)C)[N@H+](C)CC3)OCO2 ZINC000020113501 471987247 /nfs/dbraw/zinc/98/72/47/471987247.db2.gz WDWVQTOTLXZGON-FOIQADDNSA-N 1 2 345.439 2.753 50 30 biogenic EFEALO COc1c2c(cc3c1[C@@H](C#C[C@@](C)(O)CC(C)C)[N@@H+](C)CC3)OCO2 ZINC000020113501 471987250 /nfs/dbraw/zinc/98/72/50/471987250.db2.gz WDWVQTOTLXZGON-FOIQADDNSA-N 1 2 345.439 2.753 50 30 biogenic EFEALO C[N@@H+]1CCc2c3ccccc3n(Cc3ccc(C(=O)NO)cc3)c2C1 ZINC000084596120 472197552 /nfs/dbraw/zinc/19/75/52/472197552.db2.gz JVELXRPQMVXDDP-UHFFFAOYSA-N 1 2 335.407 2.797 50 30 EFEALO C[N@H+]1CCc2c3ccccc3n(Cc3ccc(C(=O)NO)cc3)c2C1 ZINC000084596120 472197557 /nfs/dbraw/zinc/19/75/57/472197557.db2.gz JVELXRPQMVXDDP-UHFFFAOYSA-N 1 2 335.407 2.797 50 30 EFEALO CCCCCCCCCCCCOC(=O)C[C@H]1[NH2+]CCNC1=O ZINC000097940416 472509851 /nfs/dbraw/zinc/50/98/51/472509851.db2.gz RUKMGTJGNDECEQ-MRXNPFEDSA-N 1 2 326.481 2.929 50 30 EFEALO N#Cc1ccc(NCC(=O)NCc2ccc[nH+]c2N2CCCCC2)cc1 ZINC000070840592 472516116 /nfs/dbraw/zinc/51/61/16/472516116.db2.gz BMFRFVTXEJPAFY-UHFFFAOYSA-N 1 2 349.438 2.672 50 30 EFEALO C=CCN(Cc1cccs1)C(=O)C[NH+]1CCC(c2ccn[nH]2)CC1 ZINC000058232080 472523794 /nfs/dbraw/zinc/52/37/94/472523794.db2.gz ALNZURLRBJLTGX-UHFFFAOYSA-N 1 2 344.484 2.865 50 30 EFEALO C[C@H](Oc1ccc(F)cc1)c1ccnc2nc(/[NH+]=C/N(C)C)nn21 ZINC000100327557 472526976 /nfs/dbraw/zinc/52/69/76/472526976.db2.gz RSIZKHDFZMABKW-VSMYLPJWSA-N 1 2 328.351 2.625 50 30 EFEALO Cc1c(C(=O)NCCCn2cc[nH+]c2)oc2c1/C(=N\O)CC(C)(C)C2 ZINC000100931471 472530085 /nfs/dbraw/zinc/53/00/85/472530085.db2.gz MNKYWRCQQMCCEL-BKUYFWCQSA-N 1 2 344.415 2.755 50 30 EFEALO C=CC[NH+]1CCN(Cc2nc(-c3ccc(SC)cc3)no2)CC1 ZINC000057427689 518865110 /nfs/dbraw/zinc/86/51/10/518865110.db2.gz ZFHBJSJKBJKOPI-UHFFFAOYSA-N 1 2 330.457 2.762 50 30 EFEALO CC(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(C)cc1 ZINC000000273484 519368238 /nfs/dbraw/zinc/36/82/38/519368238.db2.gz VLADHYIARKSFHO-KRWDZBQOSA-N 1 2 339.395 2.566 50 30 EFEALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)CC1=C(c2ccccc2)CCC1=O ZINC000426370360 535777463 /nfs/dbraw/zinc/77/74/63/535777463.db2.gz IVAUGMLCCMFWTL-INIZCTEOSA-N 1 2 337.423 2.985 50 30 EFEALO CC(=O)C1=C(O)C(=O)N(CCc2c[nH+]c[nH]2)[C@H]1c1ccc(Cl)cc1 ZINC000004626061 210235642 /nfs/dbraw/zinc/23/56/42/210235642.db2.gz MVUHCOSEKJCPPS-HNNXBMFYSA-N 1 2 345.786 2.590 50 30 EFEALO CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c[nH+]2)[C@H]1c1ccc(Cl)cc1 ZINC000004626061 210235643 /nfs/dbraw/zinc/23/56/43/210235643.db2.gz MVUHCOSEKJCPPS-HNNXBMFYSA-N 1 2 345.786 2.590 50 30 EFEALO CCn1cc(C[NH+]2CCN(c3ccc(Cl)cn3)CC2)cc1C#N ZINC000072154010 216043367 /nfs/dbraw/zinc/04/33/67/216043367.db2.gz OQTXNCIMYLVQQD-UHFFFAOYSA-N 1 2 329.835 2.750 50 30 EFEALO Cc1cccc(-c2nc(C#N)c(NCCC[NH+]3CCOCC3)o2)c1 ZINC000020149942 212106683 /nfs/dbraw/zinc/10/66/83/212106683.db2.gz VBVYCVPXGACYMH-UHFFFAOYSA-N 1 2 326.400 2.656 50 30 EFEALO C=CCn1nc(C(=O)OCC)c2c1CC[N@@H+](Cc1ccc(O)cc1)C2 ZINC000019335709 212018493 /nfs/dbraw/zinc/01/84/93/212018493.db2.gz PFRFEANMQQOFLE-UHFFFAOYSA-N 1 2 341.411 2.510 50 30 EFEALO C=CCn1nc(C(=O)OCC)c2c1CC[N@H+](Cc1ccc(O)cc1)C2 ZINC000019335709 212018497 /nfs/dbraw/zinc/01/84/97/212018497.db2.gz PFRFEANMQQOFLE-UHFFFAOYSA-N 1 2 341.411 2.510 50 30 EFEALO Cc1ccc2nc(NC3=[NH+]CN(Cc4ccccc4)CN3)nc(C)c2c1 ZINC000019324132 212015354 /nfs/dbraw/zinc/01/53/54/212015354.db2.gz MHBXXPYXADBVHA-UHFFFAOYSA-N 1 2 346.438 2.844 50 30 EFEALO COc1ccc([C@@H]2CC(=O)C=C(NCCc3c[nH]c[nH+]3)C2)cc1OC ZINC000100432703 472527682 /nfs/dbraw/zinc/52/76/82/472527682.db2.gz BDICAURQQHSWDV-AWEZNQCLSA-N 1 2 341.411 2.590 50 30 EFEALO COc1ccc([C@@H]2CC(=O)C=C(NCCc3c[nH+]c[nH]3)C2)cc1OC ZINC000100432703 472527688 /nfs/dbraw/zinc/52/76/88/472527688.db2.gz BDICAURQQHSWDV-AWEZNQCLSA-N 1 2 341.411 2.590 50 30 EFEALO Cn1cc(C[NH+]2CCN(c3nsc4ccccc43)CC2)cc1C#N ZINC000584884952 479271758 /nfs/dbraw/zinc/27/17/58/479271758.db2.gz JVRBOWGOHMUDAY-UHFFFAOYSA-N 1 2 337.452 2.829 50 30 EFEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(F)cc2Cl)CC1 ZINC000020311764 518864202 /nfs/dbraw/zinc/86/42/02/518864202.db2.gz ZCUDCPSPJLQPKJ-LBPRGKRZSA-N 1 2 326.799 2.577 50 30 EFEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2cccc(C(F)(F)F)c2)CC1 ZINC000020311787 518864438 /nfs/dbraw/zinc/86/44/38/518864438.db2.gz UZCHQRRYJRMSAQ-CYBMUJFWSA-N 1 2 342.361 2.803 50 30 EFEALO CN(C)/C=C/C(=O)c1ccc(OCCN(C)c2cccc[nH+]2)cc1 ZINC000006176738 523968101 /nfs/dbraw/zinc/96/81/01/523968101.db2.gz LULYIBTXNBZBRX-ACCUITESSA-N 1 2 325.412 2.855 50 30 EFEALO [NH2+]=C(NOC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1 ZINC000004725316 210261115 /nfs/dbraw/zinc/26/11/15/210261115.db2.gz BRSRITLVCOPWOM-UHFFFAOYSA-N 1 2 343.383 2.975 50 30 EFEALO CC(=O)C1=C(NCCc2[nH]c3ccccc3[nH+]2)CC(C)(C)CC1=O ZINC000100168942 219093811 /nfs/dbraw/zinc/09/38/11/219093811.db2.gz GCPKIAZRNVZMKJ-UHFFFAOYSA-N 1 2 325.412 2.927 50 30 EFEALO O=C1CC(c2ccccc2Cl)CC(=O)C1=CNCCc1c[nH]c[nH+]1 ZINC000003766897 210073218 /nfs/dbraw/zinc/07/32/18/210073218.db2.gz PYHSUWJSGQIRAE-UHFFFAOYSA-N 1 2 343.814 2.795 50 30 EFEALO O=C1CC(c2ccccc2Cl)CC(=O)C1=CNCCc1c[nH+]c[nH]1 ZINC000003766897 210073221 /nfs/dbraw/zinc/07/32/21/210073221.db2.gz PYHSUWJSGQIRAE-UHFFFAOYSA-N 1 2 343.814 2.795 50 30 EFEALO CC(=O)Nc1cccc(-c2cc(-c3c[nH+]c(C)n3C)c(C#N)c(N)n2)c1 ZINC000071747613 215804523 /nfs/dbraw/zinc/80/45/23/215804523.db2.gz MZOAOYATZWISPC-UHFFFAOYSA-N 1 2 346.394 2.870 50 30 EFEALO C[C@@H]1C[N@H+](CCC(C#N)(c2ccccc2)c2ccccc2)CC(=O)N1 ZINC000296211817 241078499 /nfs/dbraw/zinc/07/84/99/241078499.db2.gz NISVOHUKMUKLHV-QGZVFWFLSA-N 1 2 333.435 2.707 50 30 EFEALO C[C@@H]1C[N@@H+](CCC(C#N)(c2ccccc2)c2ccccc2)CC(=O)N1 ZINC000296211817 241078504 /nfs/dbraw/zinc/07/85/04/241078504.db2.gz NISVOHUKMUKLHV-QGZVFWFLSA-N 1 2 333.435 2.707 50 30 EFEALO Cn1cc[nH+]c1CN(CCO)Cc1ccc(-c2ccccc2C#N)o1 ZINC000223011264 241591274 /nfs/dbraw/zinc/59/12/74/241591274.db2.gz IMXJBOYVKIBFSR-UHFFFAOYSA-N 1 2 336.395 2.546 50 30 EFEALO CC1(OS(C)(=O)=O)C[NH+](C(c2ccccc2)c2ccccc2)C1 ZINC000020286751 212116932 /nfs/dbraw/zinc/11/69/32/212116932.db2.gz HLYCKHOZSJZTKH-UHFFFAOYSA-N 1 2 331.437 2.827 50 30 EFEALO Cc1ccc2nc(C3C(=[NH2+])N(Cc4ccc(F)cc4)C=C3O)[nH]c2c1 ZINC000011906261 211266500 /nfs/dbraw/zinc/26/65/00/211266500.db2.gz WRMQOTRTZPQJMN-UHFFFAOYSA-N 1 2 336.370 2.723 50 30 EFEALO CCCC(=O)C1=C([NH+]=c2cc[nH]cc2)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000000234605 471338751 /nfs/dbraw/zinc/33/87/51/471338751.db2.gz FOZBUBKTCOZNFF-MRXNPFEDSA-N 1 2 344.411 2.905 50 30 EFEALO CCCC(=O)C1=C(Nc2cc[nH+]cc2)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000000234605 471338756 /nfs/dbraw/zinc/33/87/56/471338756.db2.gz FOZBUBKTCOZNFF-MRXNPFEDSA-N 1 2 344.411 2.905 50 30 EFEALO CCc1nc(C#N)c(NC[C@@H](c2ccc(C)cc2)[NH+]2CCOCC2)o1 ZINC000027750064 472194578 /nfs/dbraw/zinc/19/45/78/472194578.db2.gz VHMGHNJMMFYSLE-KRWDZBQOSA-N 1 2 340.427 2.903 50 30 EFEALO CCCCCCCCCCOC(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000101014502 472529720 /nfs/dbraw/zinc/52/97/20/472529720.db2.gz RHNOJPVYQGKVKN-UHFFFAOYSA-N 1 2 326.481 2.868 50 30 EFEALO Cc1cnc(Cn2cc[nH+]c2-c2ccc(C#CC(C)(C)O)cc2)cn1 ZINC000065500069 472956658 /nfs/dbraw/zinc/95/66/58/472956658.db2.gz SEEYSVPTMLFQBV-UHFFFAOYSA-N 1 2 332.407 2.819 50 30 EFEALO N#Cc1cccc(C(=O)NC[C@@H](c2ccoc2)[NH+]2CCSCC2)c1 ZINC000245015277 474569808 /nfs/dbraw/zinc/56/98/08/474569808.db2.gz LUCAEIUDFGQEGQ-KRWDZBQOSA-N 1 2 341.436 2.671 50 30 EFEALO C=CC[NH+]1CCN(C(=O)C(C)(C)Oc2ccc3c(c2)CCC3)CC1 ZINC000020312758 518859395 /nfs/dbraw/zinc/85/93/95/518859395.db2.gz TXHOIAPCIFGFJR-UHFFFAOYSA-N 1 2 328.456 2.663 50 30 EFEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2ccc(F)cc2Cl)CC1 ZINC000020311760 518861952 /nfs/dbraw/zinc/86/19/52/518861952.db2.gz ZCUDCPSPJLQPKJ-GFCCVEGCSA-N 1 2 326.799 2.577 50 30 EFEALO C=C(C)C[N@@H+](CC)Cc1cnc(S(=O)(=O)CC)n1CCCC ZINC000055167090 214281191 /nfs/dbraw/zinc/28/11/91/214281191.db2.gz YONUGTPYLPAUCA-UHFFFAOYSA-N 1 2 327.494 2.875 50 30 EFEALO C=C(C)C[N@H+](CC)Cc1cnc(S(=O)(=O)CC)n1CCCC ZINC000055167090 214281193 /nfs/dbraw/zinc/28/11/93/214281193.db2.gz YONUGTPYLPAUCA-UHFFFAOYSA-N 1 2 327.494 2.875 50 30 EFEALO NC(=[NH2+])Nc1nc2ccccc2c(-c2ccc(Br)cc2)n1 ZINC000006231366 283397602 /nfs/dbraw/zinc/39/76/02/283397602.db2.gz UMYMYUCFEFJSEG-UHFFFAOYSA-N 1 2 342.200 2.964 50 30 EFEALO CC(C)[N@@H+]1CCc2c(C#N)c(NCc3ccco3)n3cnnc3c2C1 ZINC000020713860 212161596 /nfs/dbraw/zinc/16/15/96/212161596.db2.gz SFBYWTRSZMINCM-UHFFFAOYSA-N 1 2 336.399 2.573 50 30 EFEALO CC(C)[N@H+]1CCc2c(C#N)c(NCc3ccco3)n3cnnc3c2C1 ZINC000020713860 212161600 /nfs/dbraw/zinc/16/16/00/212161600.db2.gz SFBYWTRSZMINCM-UHFFFAOYSA-N 1 2 336.399 2.573 50 30 EFEALO N#Cc1nc(/C=C/c2cccs2)oc1NCCC[NH+]1CCOCC1 ZINC000020638559 212158178 /nfs/dbraw/zinc/15/81/78/212158178.db2.gz WGPHPMBJTBTSNX-SNAWJCMRSA-N 1 2 344.440 2.912 50 30 EFEALO C=C(C)Cn1c2c(c(=O)[nH]c1=S)C[N@@H+](CCc1ccccc1)CN2 ZINC000020567549 212147408 /nfs/dbraw/zinc/14/74/08/212147408.db2.gz FPKWTDJXAXXQQP-UHFFFAOYSA-N 1 2 342.468 2.910 50 30 EFEALO C=C(C)Cn1c2c(c(=O)[nH]c1=S)C[N@H+](CCc1ccccc1)CN2 ZINC000020567549 212147412 /nfs/dbraw/zinc/14/74/12/212147412.db2.gz FPKWTDJXAXXQQP-UHFFFAOYSA-N 1 2 342.468 2.910 50 30 EFEALO C=CCn1c2ccccc2n(C[C@H](O)COc2ccccc2C)c1=[NH2+] ZINC000020059828 212098473 /nfs/dbraw/zinc/09/84/73/212098473.db2.gz XHOHIUNCEXSFGW-INIZCTEOSA-N 1 2 337.423 2.857 50 30 EFEALO Oc1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(O)c1 ZINC000019773090 212064553 /nfs/dbraw/zinc/06/45/53/212064553.db2.gz XYFRFWBQKVHOQU-UDWIEESQSA-N 1 2 345.830 2.903 50 30 EFEALO N#Cc1ccc(C(=O)N2CCC[C@H](c3[nH+]ccn3CC3CCC3)C2)cn1 ZINC000095392320 218324439 /nfs/dbraw/zinc/32/44/39/218324439.db2.gz IZVCOWDFMHWIML-KRWDZBQOSA-N 1 2 349.438 2.970 50 30 EFEALO N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1NCCCn1cc[nH+]c1 ZINC000016741851 471949050 /nfs/dbraw/zinc/94/90/50/471949050.db2.gz HPEGCACQBGVQQR-UHFFFAOYSA-N 1 2 338.327 2.820 50 30 EFEALO N#Cc1nc(COc2ccccc2F)oc1NCCCn1cc[nH+]c1 ZINC000017440266 471963028 /nfs/dbraw/zinc/96/30/28/471963028.db2.gz WXBRYJKQRSDOIQ-UHFFFAOYSA-N 1 2 341.346 2.963 50 30 EFEALO Cc1csc([C@H]2C[N@H+](CCOc3ccc(C#N)cc3)CCO2)n1 ZINC000065463310 472949148 /nfs/dbraw/zinc/94/91/48/472949148.db2.gz BIIVSNSRDJKNAW-MRXNPFEDSA-N 1 2 329.425 2.776 50 30 EFEALO Cc1csc([C@H]2C[N@@H+](CCOc3ccc(C#N)cc3)CCO2)n1 ZINC000065463310 472949155 /nfs/dbraw/zinc/94/91/55/472949155.db2.gz BIIVSNSRDJKNAW-MRXNPFEDSA-N 1 2 329.425 2.776 50 30 EFEALO Cc1csc([C@H]2C[N@H+](CCOc3cccc(C#N)c3)CCO2)n1 ZINC000065473914 472950520 /nfs/dbraw/zinc/95/05/20/472950520.db2.gz RXOMRCNHENBZMH-MRXNPFEDSA-N 1 2 329.425 2.776 50 30 EFEALO Cc1csc([C@H]2C[N@@H+](CCOc3cccc(C#N)c3)CCO2)n1 ZINC000065473914 472950526 /nfs/dbraw/zinc/95/05/26/472950526.db2.gz RXOMRCNHENBZMH-MRXNPFEDSA-N 1 2 329.425 2.776 50 30 EFEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2cccc(C(F)(F)F)c2)CC1 ZINC000020311792 518863128 /nfs/dbraw/zinc/86/31/28/518863128.db2.gz UZCHQRRYJRMSAQ-ZDUSSCGKSA-N 1 2 342.361 2.803 50 30 EFEALO C=CCn1cc(C[N@@H+]2CCO[C@H](Cc3cccc(OC)c3)C2)c(C)n1 ZINC000020450327 519280766 /nfs/dbraw/zinc/28/07/66/519280766.db2.gz IGJGSAZJJMDHGY-HXUWFJFHSA-N 1 2 341.455 2.830 50 30 EFEALO C=CCn1cc(C[N@H+]2CCO[C@H](Cc3cccc(OC)c3)C2)c(C)n1 ZINC000020450327 519280775 /nfs/dbraw/zinc/28/07/75/519280775.db2.gz IGJGSAZJJMDHGY-HXUWFJFHSA-N 1 2 341.455 2.830 50 30 EFEALO CCN(CC)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cn2)c(O)c1 ZINC000004739623 520883615 /nfs/dbraw/zinc/88/36/15/520883615.db2.gz LDCBTNUWNIPQCW-VCHYOVAHSA-N 1 2 329.360 2.988 50 30 EFEALO Cc1cc(OCC(=O)ONC(=[NH2+])c2ccncc2)cc(C)c1Cl ZINC000004349803 525367366 /nfs/dbraw/zinc/36/73/66/525367366.db2.gz HBPCHNYXKJPPLP-UHFFFAOYSA-N 1 2 333.775 2.594 50 30 EFEALO C[N@H+](Cc1cc(C#CCO)cs1)Cc1nc2cc(F)ccc2[nH]1 ZINC000952988701 1284989637 /nfs/dbraw/zinc/98/96/37/1284989637.db2.gz RQHBFSAWKRIYKS-UHFFFAOYSA-N 1 2 329.400 2.739 50 30 EFEALO C[N@@H+](Cc1cc(C#CCO)cs1)Cc1nc2cc(F)ccc2[nH]1 ZINC000952988701 1284989650 /nfs/dbraw/zinc/98/96/50/1284989650.db2.gz RQHBFSAWKRIYKS-UHFFFAOYSA-N 1 2 329.400 2.739 50 30 EFEALO COc1ccc(C=NNc2ccccc2)cc1C[NH+]1CCOCC1 ZINC000019809646 202021891 /nfs/dbraw/zinc/02/18/91/202021891.db2.gz ZGGCWRKMBOUTEJ-XSFVSMFZSA-N 1 2 325.412 2.973 50 30 EFEALO CCCCc1nc(NCC[NH+]2CCOCC2)c(C#N)c2c1CCCC2 ZINC000020589329 202050256 /nfs/dbraw/zinc/05/02/56/202050256.db2.gz BSEGYXCAMQEVID-UHFFFAOYSA-N 1 2 342.487 2.919 50 30 EFEALO CC(C)c1nc(OCC[NH+]2CCOCC2)c(C#N)c2c1CCCC2 ZINC000020676738 202052242 /nfs/dbraw/zinc/05/22/42/202052242.db2.gz NTNMVRNDYOXKIX-UHFFFAOYSA-N 1 2 329.444 2.666 50 30 EFEALO N#Cc1c(N)nc(SCc2[nH]cc[nH+]2)c(C#N)c1-c1ccc(O)cc1 ZINC000027195995 202153254 /nfs/dbraw/zinc/15/32/54/202153254.db2.gz OFHKDLYFKPBXER-UHFFFAOYSA-N 1 2 348.391 2.795 50 30 in-vitro EFEALO COc1cc2c(cc1OC)[C@@H](c1[nH]cc[nH+]1)C1=C(CCCC1=O)N2 ZINC000018196938 286260133 /nfs/dbraw/zinc/26/01/33/286260133.db2.gz FLEMBCJZICFHOI-MRXNPFEDSA-N 1 2 325.368 2.991 50 30 EFEALO N#Cc1ccc(C(=O)N2CCC[C@@H](c3[nH+]ccn3CC3CC3)C2)cn1 ZINC000095530480 473222633 /nfs/dbraw/zinc/22/26/33/473222633.db2.gz OEAMOYBQDLSCDA-MRXNPFEDSA-N 1 2 335.411 2.580 50 30 EFEALO N#Cc1cc(NCCc2[nH]c3ccccc3[nH+]2)c([N+](=O)[O-])cc1C#N ZINC000004625630 471470858 /nfs/dbraw/zinc/47/08/58/471470858.db2.gz AQKPAXDQXMHBLG-UHFFFAOYSA-N 1 2 332.323 2.869 50 30 EFEALO COC(=O)c1c(/N=C/c2ccccc2O)sc2c1CC[N@H+](C)C2 ZINC000004739510 471473880 /nfs/dbraw/zinc/47/38/80/471473880.db2.gz KDNZGBKVCXETHB-GIJQJNRQSA-N 1 2 330.409 2.979 50 30 EFEALO COC(=O)c1c(/N=C/c2ccccc2O)sc2c1CC[N@@H+](C)C2 ZINC000004739510 471473884 /nfs/dbraw/zinc/47/38/84/471473884.db2.gz KDNZGBKVCXETHB-GIJQJNRQSA-N 1 2 330.409 2.979 50 30 EFEALO COc1ccccc1NC(=S)N1CCN(c2cccc[nH+]2)CC1 ZINC000008691197 471698460 /nfs/dbraw/zinc/69/84/60/471698460.db2.gz JXEKPIMBKKZNHI-UHFFFAOYSA-N 1 2 328.441 2.830 50 30 EFEALO CC1CCN(c2nc(N3CCCC3)c3c(c2C#N)CC[N@@H+](C)C3)CC1 ZINC000013816859 471843627 /nfs/dbraw/zinc/84/36/27/471843627.db2.gz YKVPHNMWTDYTHJ-UHFFFAOYSA-N 1 2 339.487 2.778 50 30 EFEALO CC1CCN(c2nc(N3CCCC3)c3c(c2C#N)CC[N@H+](C)C3)CC1 ZINC000013816859 471843634 /nfs/dbraw/zinc/84/36/34/471843634.db2.gz YKVPHNMWTDYTHJ-UHFFFAOYSA-N 1 2 339.487 2.778 50 30 EFEALO N#Cc1nc(COc2ccc(F)cc2)oc1NCCCn1cc[nH+]c1 ZINC000017440271 471963079 /nfs/dbraw/zinc/96/30/79/471963079.db2.gz LZHVIPISAHVSNV-UHFFFAOYSA-N 1 2 341.346 2.963 50 30 EFEALO COc1c2c(cc3c1[C@H](C/C(=N/O)c1ccco1)[N@H+](C)CC3)OCO2 ZINC000033900877 471988049 /nfs/dbraw/zinc/98/80/49/471988049.db2.gz GKUBHQFQPYRCII-QXGSTRBFSA-N 1 2 344.367 2.815 50 30 biogenic EFEALO COc1c2c(cc3c1[C@H](C/C(=N/O)c1ccco1)[N@@H+](C)CC3)OCO2 ZINC000033900877 471988051 /nfs/dbraw/zinc/98/80/51/471988051.db2.gz GKUBHQFQPYRCII-QXGSTRBFSA-N 1 2 344.367 2.815 50 30 biogenic EFEALO COc1c2c(cc3c1[C@H](C#CC1(O)CCCCC1)[N@H+](C)CC3)OCO2 ZINC000020412175 471989905 /nfs/dbraw/zinc/98/99/05/471989905.db2.gz QKNPQYQRDNBGRV-HNNXBMFYSA-N 1 2 343.423 2.652 50 30 biogenic EFEALO COc1c2c(cc3c1[C@H](C#CC1(O)CCCCC1)[N@@H+](C)CC3)OCO2 ZINC000020412175 471989909 /nfs/dbraw/zinc/98/99/09/471989909.db2.gz QKNPQYQRDNBGRV-HNNXBMFYSA-N 1 2 343.423 2.652 50 30 biogenic EFEALO CCc1nc(C#N)c(NC[C@H](c2ccc(C)cc2)[NH+]2CCOCC2)o1 ZINC000027750058 472194389 /nfs/dbraw/zinc/19/43/89/472194389.db2.gz VHMGHNJMMFYSLE-QGZVFWFLSA-N 1 2 340.427 2.903 50 30 EFEALO C[NH+]1CCN(C(=O)c2ccnc(-c3ccc(C(C)(C)C#N)cc3)c2)CC1 ZINC000097578586 472501681 /nfs/dbraw/zinc/50/16/81/472501681.db2.gz CJAPCPWVOQEXBJ-UHFFFAOYSA-N 1 2 348.450 2.937 50 30 EFEALO N#C[C@@H](C(=O)CN1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000095351594 473189311 /nfs/dbraw/zinc/18/93/11/473189311.db2.gz FJUSMEHWDPJRAK-HXUWFJFHSA-N 1 2 333.435 2.681 50 30 EFEALO N#Cc1ccc(CCC(=O)NC[C@H]2CCCN2c2cccc[nH+]2)cc1 ZINC000225630136 474230767 /nfs/dbraw/zinc/23/07/67/474230767.db2.gz WHZIGDWRRZTWJR-GOSISDBHSA-N 1 2 334.423 2.671 50 30 EFEALO CC(C)(C)c1ccc(OCC(=O)ONC(=[NH2+])c2cccnc2)cc1 ZINC000018161849 519040381 /nfs/dbraw/zinc/04/03/81/519040381.db2.gz HCSSUJQGVNEYJE-UHFFFAOYSA-N 1 2 327.384 2.622 50 30 EFEALO [NH2+]=C(NOC(=O)CCCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000018161712 526806347 /nfs/dbraw/zinc/80/63/47/526806347.db2.gz BKBFETIXABNDLS-UHFFFAOYSA-N 1 2 327.340 2.781 50 30 EFEALO [NH2+]=C(NOC(=O)CCCOc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000018251049 526806718 /nfs/dbraw/zinc/80/67/18/526806718.db2.gz UPQGHVSTBVSHIA-UHFFFAOYSA-N 1 2 343.339 2.618 50 30 EFEALO Cc1noc(C)c1C[NH+]1CCN(c2cc(C#N)cc(Cl)n2)CC1 ZINC000685945077 550197647 /nfs/dbraw/zinc/19/76/47/550197647.db2.gz SCYZDGUPKWZRNQ-UHFFFAOYSA-N 1 2 331.807 2.534 50 30 EFEALO C=CCn1nc(C(=O)NCc2ccccc2)c2c1CC[N@H+](CC=C)C2 ZINC000014531046 1311153533 /nfs/dbraw/zinc/15/35/33/1311153533.db2.gz NDVQTDPEEFMYHT-UHFFFAOYSA-N 1 2 336.439 2.543 50 30 EFEALO C=CCn1nc(C(=O)NCc2ccccc2)c2c1CC[N@@H+](CC=C)C2 ZINC000014531046 1311153537 /nfs/dbraw/zinc/15/35/37/1311153537.db2.gz NDVQTDPEEFMYHT-UHFFFAOYSA-N 1 2 336.439 2.543 50 30 EFEALO Cc1oc(NC(=O)[C@@H](C)[N@@H+]2CCC[C@H](c3cc[nH]n3)C2)c(C#N)c1C ZINC000072270674 216093395 /nfs/dbraw/zinc/09/33/95/216093395.db2.gz RAGPDDWRNSKHKR-OCCSQVGLSA-N 1 2 341.415 2.698 50 30 EFEALO Cc1oc(NC(=O)[C@@H](C)[N@H+]2CCC[C@H](c3cc[nH]n3)C2)c(C#N)c1C ZINC000072270674 216093398 /nfs/dbraw/zinc/09/33/98/216093398.db2.gz RAGPDDWRNSKHKR-OCCSQVGLSA-N 1 2 341.415 2.698 50 30 EFEALO C=CCN1c2ccccc2[N@H+](CC(=O)c2ccc([N+](=O)[O-])cc2)C1=N ZINC000019907550 212081477 /nfs/dbraw/zinc/08/14/77/212081477.db2.gz JNSADBQVHSTMQE-UHFFFAOYSA-N 1 2 336.351 2.899 50 30 EFEALO C=CCN1c2ccccc2[N@@H+](CC(=O)c2ccc([N+](=O)[O-])cc2)C1=N ZINC000019907550 212081479 /nfs/dbraw/zinc/08/14/79/212081479.db2.gz JNSADBQVHSTMQE-UHFFFAOYSA-N 1 2 336.351 2.899 50 30 EFEALO N#Cc1ccc(C(=O)N2CCC[C@H](c3[nH+]ccn3CC3CC3)C2)cn1 ZINC000095530479 473221611 /nfs/dbraw/zinc/22/16/11/473221611.db2.gz OEAMOYBQDLSCDA-INIZCTEOSA-N 1 2 335.411 2.580 50 30 EFEALO CCc1nc(C#N)c(NC[C@@H](c2ccccc2)[NH+]2CCOCC2)o1 ZINC000027750115 472194446 /nfs/dbraw/zinc/19/44/46/472194446.db2.gz DVSPZWPULGDVGQ-INIZCTEOSA-N 1 2 326.400 2.594 50 30 EFEALO N#CCCn1ncc2c1nc[nH+]c2NC[C@H]1CCN(c2ccccc2)C1 ZINC000097200220 472476082 /nfs/dbraw/zinc/47/60/82/472476082.db2.gz BEUQWCYXOXBYMC-OAHLLOKOSA-N 1 2 347.426 2.678 50 30 EFEALO N#CCCn1ncc2c1nc[nH+]c2NC[C@@H]1CCN(c2ccccc2)C1 ZINC000097200221 472476608 /nfs/dbraw/zinc/47/66/08/472476608.db2.gz BEUQWCYXOXBYMC-HNNXBMFYSA-N 1 2 347.426 2.678 50 30 EFEALO COc1ccc([C@H]2CC(=O)C=C(NCCc3c[nH]c[nH+]3)C2)cc1OC ZINC000100432701 472527593 /nfs/dbraw/zinc/52/75/93/472527593.db2.gz BDICAURQQHSWDV-CQSZACIVSA-N 1 2 341.411 2.590 50 30 EFEALO COc1ccc([C@H]2CC(=O)C=C(NCCc3c[nH+]c[nH]3)C2)cc1OC ZINC000100432701 472527597 /nfs/dbraw/zinc/52/75/97/472527597.db2.gz BDICAURQQHSWDV-CQSZACIVSA-N 1 2 341.411 2.590 50 30 EFEALO C=CCn1c2ccccc2nc1C[N@@H+]1CCC[C@@H](N2CCCC2=O)C1 ZINC000071714770 472556847 /nfs/dbraw/zinc/55/68/47/472556847.db2.gz TWOJIAVPQKGEBI-MRXNPFEDSA-N 1 2 338.455 2.809 50 30 EFEALO C=CCn1c2ccccc2nc1C[N@H+]1CCC[C@@H](N2CCCC2=O)C1 ZINC000071714770 472556852 /nfs/dbraw/zinc/55/68/52/472556852.db2.gz TWOJIAVPQKGEBI-MRXNPFEDSA-N 1 2 338.455 2.809 50 30 EFEALO COC(=O)c1ccc(-c2cc(-c3[nH+]c[nH]c3C)c(C#N)c(N)n2)cc1 ZINC000071747458 472557744 /nfs/dbraw/zinc/55/77/44/472557744.db2.gz FFJYVHASZLCZBE-UHFFFAOYSA-N 1 2 333.351 2.688 50 30 EFEALO CCCCc1nc(C[N@@H+]2CC[C@@H](CNc3ncccc3C#N)C2)no1 ZINC000065496630 472957026 /nfs/dbraw/zinc/95/70/26/472957026.db2.gz RPQUXKXWAGTXNS-AWEZNQCLSA-N 1 2 340.431 2.613 50 30 EFEALO CCCCc1nc(C[N@H+]2CC[C@@H](CNc3ncccc3C#N)C2)no1 ZINC000065496630 472957032 /nfs/dbraw/zinc/95/70/32/472957032.db2.gz RPQUXKXWAGTXNS-AWEZNQCLSA-N 1 2 340.431 2.613 50 30 EFEALO CC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2-n2cc[nH+]c2)o1 ZINC000065508254 472959487 /nfs/dbraw/zinc/95/94/87/472959487.db2.gz MUHIHLVQFXZZSS-UHFFFAOYSA-N 1 2 349.390 2.518 50 30 EFEALO C=CCN1C[C@@H](C)[N@@H+](Cc2cc(C(N)=O)oc2C(C)(C)C)C[C@H]1C ZINC000244741973 474566043 /nfs/dbraw/zinc/56/60/43/474566043.db2.gz NZXDSAVTGJKWAI-ZIAGYGMSSA-N 1 2 333.476 2.757 50 30 EFEALO C=CCN1C[C@@H](C)[N@H+](Cc2cc(C(N)=O)oc2C(C)(C)C)C[C@H]1C ZINC000244741973 474566046 /nfs/dbraw/zinc/56/60/46/474566046.db2.gz NZXDSAVTGJKWAI-ZIAGYGMSSA-N 1 2 333.476 2.757 50 30 EFEALO C=CCOc1ccc(C[N@@H+]2CCN3C(=O)OC[C@@H]3C2)cc1CC=C ZINC000820505671 1264779596 /nfs/dbraw/zinc/77/95/96/1264779596.db2.gz RPHQYBLSMFDFKF-KRWDZBQOSA-N 1 2 328.412 2.616 50 30 EFEALO C=CCOc1ccc(C[N@H+]2CCN3C(=O)OC[C@@H]3C2)cc1CC=C ZINC000820505671 1264779604 /nfs/dbraw/zinc/77/96/04/1264779604.db2.gz RPHQYBLSMFDFKF-KRWDZBQOSA-N 1 2 328.412 2.616 50 30 EFEALO C=CCOc1ccc(C(=O)N(C)Cc2[nH]cc(C)[nH+]2)cc1OCC ZINC000055211801 214289494 /nfs/dbraw/zinc/28/94/94/214289494.db2.gz UDLDQRZSMCPICM-UHFFFAOYSA-N 1 2 329.400 2.954 50 30 EFEALO C=CCn1cc(C[N@H+]2CC=C(n3c4ccccc4[nH]c3=O)CC2)c(C)n1 ZINC000055269713 214297892 /nfs/dbraw/zinc/29/78/92/214297892.db2.gz KHZRYCLCYLFQBB-UHFFFAOYSA-N 1 2 349.438 2.767 50 30 EFEALO C=CCn1cc(C[N@@H+]2CC=C(n3c4ccccc4[nH]c3=O)CC2)c(C)n1 ZINC000055269713 214297895 /nfs/dbraw/zinc/29/78/95/214297895.db2.gz KHZRYCLCYLFQBB-UHFFFAOYSA-N 1 2 349.438 2.767 50 30 EFEALO C=CCn1cc(C[N@@H+]2CCO[C@@H](c3ccc(OC)cc3)C2)c(C)n1 ZINC000055242152 214294475 /nfs/dbraw/zinc/29/44/75/214294475.db2.gz YPJFTHXQHNFHPI-LJQANCHMSA-N 1 2 327.428 2.960 50 30 EFEALO C=CCn1cc(C[N@H+]2CCO[C@@H](c3ccc(OC)cc3)C2)c(C)n1 ZINC000055242152 214294477 /nfs/dbraw/zinc/29/44/77/214294477.db2.gz YPJFTHXQHNFHPI-LJQANCHMSA-N 1 2 327.428 2.960 50 30 EFEALO COc1cc(-c2cc(-c3c[nH+]c(C)n3C)c(C#N)c(N)n2)ccc1O ZINC000067910062 215248386 /nfs/dbraw/zinc/24/83/86/215248386.db2.gz YQJZHVZTLCZKJB-UHFFFAOYSA-N 1 2 335.367 2.626 50 30 EFEALO Cc1ccccc1-c1nc(C#N)c(NC[C@H](C)[NH+]2CCOCC2)o1 ZINC000072238484 216077193 /nfs/dbraw/zinc/07/71/93/216077193.db2.gz PVQUFUIGPOVUSA-AWEZNQCLSA-N 1 2 326.400 2.654 50 30 EFEALO Cc1oc(NC(=O)[C@H](C)[N@@H+]2CCC[C@H](c3cc[nH]n3)C2)c(C#N)c1C ZINC000072270675 216093720 /nfs/dbraw/zinc/09/37/20/216093720.db2.gz RAGPDDWRNSKHKR-JSGCOSHPSA-N 1 2 341.415 2.698 50 30 EFEALO Cc1oc(NC(=O)[C@H](C)[N@H+]2CCC[C@H](c3cc[nH]n3)C2)c(C#N)c1C ZINC000072270675 216093723 /nfs/dbraw/zinc/09/37/23/216093723.db2.gz RAGPDDWRNSKHKR-JSGCOSHPSA-N 1 2 341.415 2.698 50 30 EFEALO CC(C)(C)NC(=O)COc1ccc(C[N@@H+]2CCC[C@@H](C#N)C2)cc1 ZINC000216453798 241193969 /nfs/dbraw/zinc/19/39/69/241193969.db2.gz HBGHPSRNQTWIQB-INIZCTEOSA-N 1 2 329.444 2.716 50 30 EFEALO CC(C)(C)NC(=O)COc1ccc(C[N@H+]2CCC[C@@H](C#N)C2)cc1 ZINC000216453798 241193973 /nfs/dbraw/zinc/19/39/73/241193973.db2.gz HBGHPSRNQTWIQB-INIZCTEOSA-N 1 2 329.444 2.716 50 30 EFEALO N#Cc1nc(-c2ccccc2Cl)oc1NCC[NH+]1CCOCC1 ZINC000020150079 212106828 /nfs/dbraw/zinc/10/68/28/212106828.db2.gz ZLIGRXUFALKOMF-UHFFFAOYSA-N 1 2 332.791 2.611 50 30 EFEALO CC[C@H](Cn1cc[nH+]c1)NC(=O)CC1=C(c2ccccc2)CCC1=O ZINC000426370367 247268736 /nfs/dbraw/zinc/26/87/36/247268736.db2.gz IVAUGMLCCMFWTL-MRXNPFEDSA-N 1 2 337.423 2.985 50 30 EFEALO CCc1[nH]c(C)c(-c2cc(-c3c(C)nn(C)c3C)nc(N)c2C#N)[nH+]1 ZINC000071589573 472553005 /nfs/dbraw/zinc/55/30/05/472553005.db2.gz STCWZUJAQWBCLF-UHFFFAOYSA-N 1 2 335.415 2.814 50 30 EFEALO COc1ccc(/C=[NH+]/[C@H](C)CNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000102547855 472581608 /nfs/dbraw/zinc/58/16/08/472581608.db2.gz QUKRVYVFLFFLAD-DQPIFXJKSA-N 1 2 346.452 2.790 50 30 EFEALO CC(C)c1nc(C[N@H+](C)CCCC(=O)Nc2ccc(C#N)cc2)no1 ZINC000240128344 474547956 /nfs/dbraw/zinc/54/79/56/474547956.db2.gz IQBULSSFLWAJIN-UHFFFAOYSA-N 1 2 341.415 2.915 50 30 EFEALO CC(C)c1nc(C[N@@H+](C)CCCC(=O)Nc2ccc(C#N)cc2)no1 ZINC000240128344 474547960 /nfs/dbraw/zinc/54/79/60/474547960.db2.gz IQBULSSFLWAJIN-UHFFFAOYSA-N 1 2 341.415 2.915 50 30 EFEALO C=CC[NH+]1CCN(C(=O)COc2cc(Cl)ccc2Cl)CC1 ZINC000020160897 518861244 /nfs/dbraw/zinc/86/12/44/518861244.db2.gz ZWSFRKLWZXFXLD-UHFFFAOYSA-N 1 2 329.227 2.702 50 30 EFEALO C=CCn1cc(C[NH+]2CCN(Cc3ccccc3C#N)CC2)c(C)n1 ZINC000055568908 519279090 /nfs/dbraw/zinc/27/90/90/519279090.db2.gz NWNRZDNMQHHSCE-UHFFFAOYSA-N 1 2 335.455 2.567 50 30 EFEALO CCN(CC)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cn2)c(O)c1 ZINC000015685824 520884679 /nfs/dbraw/zinc/88/46/79/520884679.db2.gz LDCBTNUWNIPQCW-ZDLGFXPLSA-N 1 2 329.360 2.988 50 30 EFEALO CC[C@H](Oc1ccccc1)C(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000004985803 522888853 /nfs/dbraw/zinc/88/88/53/522888853.db2.gz XTELUXQGHYWCDN-HNNXBMFYSA-N 1 2 343.339 2.616 50 30 EFEALO CC[C@@H](Oc1ccccc1)C(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000004985805 523056295 /nfs/dbraw/zinc/05/62/95/523056295.db2.gz XTELUXQGHYWCDN-OAHLLOKOSA-N 1 2 343.339 2.616 50 30 EFEALO C=CC[N@H+]1CCC[C@H]1C(=O)Nc1sc2c(c1C(=O)NC)CCCC2 ZINC000055254838 214296629 /nfs/dbraw/zinc/29/66/29/214296629.db2.gz FDRCFYAYQJXQRS-ZDUSSCGKSA-N 1 2 347.484 2.575 50 30 EFEALO C=CC[N@@H+]1CCC[C@H]1C(=O)Nc1sc2c(c1C(=O)NC)CCCC2 ZINC000055254838 214296631 /nfs/dbraw/zinc/29/66/31/214296631.db2.gz FDRCFYAYQJXQRS-ZDUSSCGKSA-N 1 2 347.484 2.575 50 30 EFEALO C=CCn1cc(C[N@@H+]2CCO[C@H](c3ccc(OC)cc3)C2)c(C)n1 ZINC000055242147 214294414 /nfs/dbraw/zinc/29/44/14/214294414.db2.gz YPJFTHXQHNFHPI-IBGZPJMESA-N 1 2 327.428 2.960 50 30 EFEALO C=CCn1cc(C[N@H+]2CCO[C@H](c3ccc(OC)cc3)C2)c(C)n1 ZINC000055242147 214294416 /nfs/dbraw/zinc/29/44/16/214294416.db2.gz YPJFTHXQHNFHPI-IBGZPJMESA-N 1 2 327.428 2.960 50 30 EFEALO CCn1nc(C)cc1C(=[NH2+])NOC(=O)c1cc(Cl)cc(Cl)c1 ZINC000004394438 210187407 /nfs/dbraw/zinc/18/74/07/210187407.db2.gz DAHDVXSQKRJPFA-UHFFFAOYSA-N 1 2 341.198 2.996 50 30 EFEALO N#Cc1nc(-c2cccc(Cl)c2)oc1NCC[NH+]1CCOCC1 ZINC000020358154 212122578 /nfs/dbraw/zinc/12/25/78/212122578.db2.gz STUZZFCFIZDTDF-UHFFFAOYSA-N 1 2 332.791 2.611 50 30 EFEALO C[N@@H+]1CCc2c(sc3nc(SCC#N)nc(SCC#N)c32)C1 ZINC000019897372 212081186 /nfs/dbraw/zinc/08/11/86/212081186.db2.gz ZYBLCPIEWLVXFQ-UHFFFAOYSA-N 1 2 347.494 2.911 50 30 EFEALO C[N@H+]1CCc2c(sc3nc(SCC#N)nc(SCC#N)c32)C1 ZINC000019897372 212081189 /nfs/dbraw/zinc/08/11/89/212081189.db2.gz ZYBLCPIEWLVXFQ-UHFFFAOYSA-N 1 2 347.494 2.911 50 30 EFEALO Cc1cccnc1C[NH+]1CCN(c2nc3c(cc2C#N)CCCC3)CC1 ZINC000077504565 216921173 /nfs/dbraw/zinc/92/11/73/216921173.db2.gz RCZBNQAAOCDLKX-UHFFFAOYSA-N 1 2 347.466 2.858 50 30 EFEALO Cc1cc(C(F)(F)F)nc(SCC[NH+]2CCOCC2)c1C#N ZINC000019597342 212050367 /nfs/dbraw/zinc/05/03/67/212050367.db2.gz SDOFETOHPRCXKT-UHFFFAOYSA-N 1 2 331.363 2.705 50 30 EFEALO Cc1nc(NC2=[NH+]CN([C@H]3CCCC[C@@H]3C)CN2)nc2ccccc12 ZINC000019324305 212015059 /nfs/dbraw/zinc/01/50/59/212015059.db2.gz NEEOQUZPWWKPOF-GUYCJALGSA-N 1 2 338.459 2.914 50 30 EFEALO Cc1ccc2nc(NC3=[NH+]CN(C4CCCCC4)CN3)nc(C)c2c1 ZINC000019324294 212014832 /nfs/dbraw/zinc/01/48/32/212014832.db2.gz KWYLSRBLRNYHDL-UHFFFAOYSA-N 1 2 338.459 2.977 50 30 EFEALO C=CCN1CC2(CCC1=O)CCN(c1cccc([C@H](C)O)[nH+]1)CC2 ZINC000091746338 218057892 /nfs/dbraw/zinc/05/78/92/218057892.db2.gz TWKRMOBFXIWYDN-HNNXBMFYSA-N 1 2 329.444 2.530 50 30 EFEALO CCOc1ccc(/C=C/c2nc(C#N)c(N3CC[NH+](C)CC3)o2)cc1 ZINC000004840032 210295130 /nfs/dbraw/zinc/29/51/30/210295130.db2.gz JTCGMQFNAAWHFO-RMKNXTFCSA-N 1 2 338.411 2.867 50 30 EFEALO CC[C@](C)(C#CC[NH+]1CCOCC1)OCCOCc1ccccc1 ZINC000019909933 258016271 /nfs/dbraw/zinc/01/62/71/258016271.db2.gz RJPIAJFYTGIOTN-HXUWFJFHSA-N 1 2 331.456 2.724 50 30 EFEALO CCCC(=O)C1=C([NH+]=c2cc[nH]cc2)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000000234617 471339308 /nfs/dbraw/zinc/33/93/08/471339308.db2.gz FOZBUBKTCOZNFF-INIZCTEOSA-N 1 2 344.411 2.905 50 30 EFEALO CCCC(=O)C1=C(Nc2cc[nH+]cc2)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000000234617 471339315 /nfs/dbraw/zinc/33/93/15/471339315.db2.gz FOZBUBKTCOZNFF-INIZCTEOSA-N 1 2 344.411 2.905 50 30 EFEALO Cc1nc(C2=C(N)N(c3ccc([NH+](C)C)cc3)CC2=O)sc1C ZINC000013730047 471841318 /nfs/dbraw/zinc/84/13/18/471841318.db2.gz GKBTVGRDBWVONE-UHFFFAOYSA-N 1 2 328.441 2.543 50 30 EFEALO C=CCn1c2ccccc2nc1C[N@@H+]1CCC[C@H](N2CCCC2=O)C1 ZINC000071714768 472556578 /nfs/dbraw/zinc/55/65/78/472556578.db2.gz TWOJIAVPQKGEBI-INIZCTEOSA-N 1 2 338.455 2.809 50 30 EFEALO C=CCn1c2ccccc2nc1C[N@H+]1CCC[C@H](N2CCCC2=O)C1 ZINC000071714768 472556585 /nfs/dbraw/zinc/55/65/85/472556585.db2.gz TWOJIAVPQKGEBI-INIZCTEOSA-N 1 2 338.455 2.809 50 30 EFEALO CCCCc1nc(C[N@@H+]2CC[C@H](CNc3ncccc3C#N)C2)no1 ZINC000065496621 472957414 /nfs/dbraw/zinc/95/74/14/472957414.db2.gz RPQUXKXWAGTXNS-CQSZACIVSA-N 1 2 340.431 2.613 50 30 EFEALO CCCCc1nc(C[N@H+]2CC[C@H](CNc3ncccc3C#N)C2)no1 ZINC000065496621 472957420 /nfs/dbraw/zinc/95/74/20/472957420.db2.gz RPQUXKXWAGTXNS-CQSZACIVSA-N 1 2 340.431 2.613 50 30 EFEALO Cc1oc(NC(=O)[C@@H](C)[N@@H+]2CCC[C@@H](c3cc[nH]n3)C2)c(C#N)c1C ZINC000229220512 474250671 /nfs/dbraw/zinc/25/06/71/474250671.db2.gz RAGPDDWRNSKHKR-TZMCWYRMSA-N 1 2 341.415 2.698 50 30 EFEALO Cc1oc(NC(=O)[C@@H](C)[N@H+]2CCC[C@@H](c3cc[nH]n3)C2)c(C#N)c1C ZINC000229220512 474250679 /nfs/dbraw/zinc/25/06/79/474250679.db2.gz RAGPDDWRNSKHKR-TZMCWYRMSA-N 1 2 341.415 2.698 50 30 EFEALO C=CCN(Cc1cccc(OC)c1)C(=O)C[N@H+](C)Cc1cccnc1 ZINC000055357782 518784072 /nfs/dbraw/zinc/78/40/72/518784072.db2.gz KFCNXUPQRPELLI-UHFFFAOYSA-N 1 2 339.439 2.737 50 30 EFEALO C=CCN(Cc1cccc(OC)c1)C(=O)C[N@@H+](C)Cc1cccnc1 ZINC000055357782 518784079 /nfs/dbraw/zinc/78/40/79/518784079.db2.gz KFCNXUPQRPELLI-UHFFFAOYSA-N 1 2 339.439 2.737 50 30 EFEALO CC(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(C)cc1 ZINC000000273493 519368452 /nfs/dbraw/zinc/36/84/52/519368452.db2.gz VLADHYIARKSFHO-QGZVFWFLSA-N 1 2 339.395 2.566 50 30 EFEALO Cc1ccc(SCC(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005047631 525650637 /nfs/dbraw/zinc/65/06/37/525650637.db2.gz ILSORKNJCGIWAZ-UHFFFAOYSA-N 1 2 345.380 2.859 50 30 EFEALO C[N@H+](Cc1cc(C#CCO)cs1)Cc1nnc(-c2ccccc2)o1 ZINC000828644660 1267855991 /nfs/dbraw/zinc/85/59/91/1267855991.db2.gz UFJAFFLYCPSTQT-UHFFFAOYSA-N 1 2 339.420 2.774 50 30 EFEALO C[N@@H+](Cc1cc(C#CCO)cs1)Cc1nnc(-c2ccccc2)o1 ZINC000828644660 1267856002 /nfs/dbraw/zinc/85/60/02/1267856002.db2.gz UFJAFFLYCPSTQT-UHFFFAOYSA-N 1 2 339.420 2.774 50 30 EFEALO Cc1nc(NC2=[NH+]CN([C@@H]3CCCC[C@@H]3C)CN2)nc2ccccc12 ZINC000019324302 202003969 /nfs/dbraw/zinc/00/39/69/202003969.db2.gz NEEOQUZPWWKPOF-SUMWQHHRSA-N 1 2 338.459 2.914 50 30 EFEALO N#Cc1nc(-c2ccc(Cl)cc2)oc1NCC[NH+]1CCOCC1 ZINC000019862955 202023605 /nfs/dbraw/zinc/02/36/05/202023605.db2.gz NZVJMACTRZATJA-UHFFFAOYSA-N 1 2 332.791 2.611 50 30 EFEALO N#Cc1nc(/C=C/c2ccccc2)oc1NCCC[NH+]1CCOCC1 ZINC000020440137 202041301 /nfs/dbraw/zinc/04/13/01/202041301.db2.gz STEUWQGUWLIVGJ-BQYQJAHWSA-N 1 2 338.411 2.851 50 30 EFEALO O=C1c2ccc(O)cc2O/C1=C\N1CC[NH+](Cc2ccccc2)CC1 ZINC000100656753 201386695 /nfs/dbraw/zinc/38/66/95/201386695.db2.gz CJHQXYAMQGJIIJ-RGEXLXHISA-N 1 2 336.391 2.627 50 30 EFEALO CC[N@H+](Cc1ccc(-c2ccccc2C#N)o1)[C@@H]1CCS(=O)(=O)C1 ZINC000077470239 203390400 /nfs/dbraw/zinc/39/04/00/203390400.db2.gz AOUIQMLTEOXXEX-OAHLLOKOSA-N 1 2 344.436 2.827 50 30 EFEALO CC[N@@H+](Cc1ccc(-c2ccccc2C#N)o1)[C@@H]1CCS(=O)(=O)C1 ZINC000077470239 203390403 /nfs/dbraw/zinc/39/04/03/203390403.db2.gz AOUIQMLTEOXXEX-OAHLLOKOSA-N 1 2 344.436 2.827 50 30 EFEALO Cc1cc(C)nc(NC(=[NH2+])Nc2ccc(CC(=O)OC(C)C)cc2)n1 ZINC000013124854 258001808 /nfs/dbraw/zinc/00/18/08/258001808.db2.gz OHBHFJWVCSTFER-UHFFFAOYSA-N 1 2 341.415 2.646 50 30 biogenic EFEALO N#Cc1c(F)cccc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000055231304 132194523 /nfs/dbraw/zinc/19/45/23/132194523.db2.gz QRLFRJXIMHCVKR-UHFFFAOYSA-N 1 2 339.370 2.748 50 30 EFEALO c1ccc(CCN2CNC(Nc3nc4ccccc4s3)=[NH+]C2)cc1 ZINC000001265992 471384289 /nfs/dbraw/zinc/38/42/89/471384289.db2.gz WZKJVAOLRPOKEG-UHFFFAOYSA-N 1 2 337.452 2.936 50 30 EFEALO Cc1nc(NC2=[NH+]CN([C@@H]3CCCC[C@H]3C)CN2)nc2ccccc12 ZINC000017016456 471953033 /nfs/dbraw/zinc/95/30/33/471953033.db2.gz NEEOQUZPWWKPOF-CXAGYDPISA-N 1 2 338.459 2.914 50 30 EFEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000020611086 471992060 /nfs/dbraw/zinc/99/20/60/471992060.db2.gz IIJIMZPTGXYAEX-IUXPMGMMSA-N 1 2 339.347 2.799 50 30 biogenic EFEALO C=CCNc1nc(N2CCN(C(=O)OCC)CC2)[nH+]c2ccccc21 ZINC000041150835 472048513 /nfs/dbraw/zinc/04/85/13/472048513.db2.gz AGTQHNDPWCNPIO-UHFFFAOYSA-N 1 2 341.415 2.506 50 30 EFEALO Cc1nc(C#N)c(NC[C@@H](c2ccc(C)cc2)[NH+]2CCOCC2)o1 ZINC000027750081 472193697 /nfs/dbraw/zinc/19/36/97/472193697.db2.gz MIUSUUBJKFQHGR-KRWDZBQOSA-N 1 2 326.400 2.649 50 30 EFEALO C[C@@H](Oc1ccc(F)cc1)c1ccnc2nc(/[NH+]=C/N(C)C)nn21 ZINC000100327561 472527070 /nfs/dbraw/zinc/52/70/70/472527070.db2.gz RSIZKHDFZMABKW-VURRPDKYSA-N 1 2 328.351 2.625 50 30 EFEALO C[C@@H](C(=O)Nc1nccs1)[N@H+](CC#Cc1ccccc1)C1CC1 ZINC000065383622 472931297 /nfs/dbraw/zinc/93/12/97/472931297.db2.gz XIKNUNAJAOGZRW-AWEZNQCLSA-N 1 2 325.437 2.986 50 30 EFEALO C[C@@H](C(=O)Nc1nccs1)[N@@H+](CC#Cc1ccccc1)C1CC1 ZINC000065383622 472931302 /nfs/dbraw/zinc/93/13/02/472931302.db2.gz XIKNUNAJAOGZRW-AWEZNQCLSA-N 1 2 325.437 2.986 50 30 EFEALO N#Cc1ccc(C(=O)N2CCC[C@@H](c3[nH+]ccn3CC3CCC3)C2)cn1 ZINC000095392321 473195780 /nfs/dbraw/zinc/19/57/80/473195780.db2.gz IZVCOWDFMHWIML-QGZVFWFLSA-N 1 2 349.438 2.970 50 30 EFEALO Cc1ccccc1-c1nc(C#N)c(NC[C@@H](C)[NH+]2CCOCC2)o1 ZINC000072238483 216077431 /nfs/dbraw/zinc/07/74/31/216077431.db2.gz PVQUFUIGPOVUSA-CQSZACIVSA-N 1 2 326.400 2.654 50 30 EFEALO CC(C)c1nnsc1C[NH+]1CCN(c2ccccc2C#N)CC1 ZINC000244872989 243091326 /nfs/dbraw/zinc/09/13/26/243091326.db2.gz WHZORFDGLHKMRN-UHFFFAOYSA-N 1 2 327.457 2.855 50 30 EFEALO CC(C)Cc1nc(NCC[NH+]2CCOCC2)c(C#N)c2c1CCCC2 ZINC000020588581 212150418 /nfs/dbraw/zinc/15/04/18/212150418.db2.gz INQYZFKWVRJLBQ-UHFFFAOYSA-N 1 2 342.487 2.775 50 30 EFEALO Cc1ccccc1-c1nc(C#N)c(NCCC[NH+]2CCOCC2)o1 ZINC000020149845 212106798 /nfs/dbraw/zinc/10/67/98/212106798.db2.gz AKMSZZVOMUSLAO-UHFFFAOYSA-N 1 2 326.400 2.656 50 30 EFEALO Oc1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)c(O)c1 ZINC000019771349 212063737 /nfs/dbraw/zinc/06/37/37/212063737.db2.gz TZHAMAUHEJHNFI-UDWIEESQSA-N 1 2 345.830 2.903 50 30 EFEALO C=CC[C@]1(CO)CCCN(C(=O)c2cnc(C[NH+]3CCCC3)s2)C1 ZINC000091665492 218044554 /nfs/dbraw/zinc/04/45/54/218044554.db2.gz KDXNOYWVHBZAGB-SFHVURJKSA-N 1 2 349.500 2.530 50 30 EFEALO COc1c2c(cc3c1[C@@H](C/C(=N/O)c1ccco1)[N@H+](C)CC3)OCO2 ZINC000034115049 286188450 /nfs/dbraw/zinc/18/84/50/286188450.db2.gz GKUBHQFQPYRCII-CQLSMYGBSA-N 1 2 344.367 2.815 50 30 biogenic EFEALO COc1c2c(cc3c1[C@@H](C/C(=N/O)c1ccco1)[N@@H+](C)CC3)OCO2 ZINC000034115049 286188454 /nfs/dbraw/zinc/18/84/54/286188454.db2.gz GKUBHQFQPYRCII-CQLSMYGBSA-N 1 2 344.367 2.815 50 30 biogenic EFEALO C[NH+]1CCN(c2oc(COc3cccc(Cl)c3)nc2C#N)CC1 ZINC000005180431 471488850 /nfs/dbraw/zinc/48/88/50/471488850.db2.gz VOGNSBFPNPJUGQ-UHFFFAOYSA-N 1 2 332.791 2.530 50 30 EFEALO COc1c2c(cc3c1[C@H](C#C[C@@](C)(O)CC(C)C)[N@H+](C)CC3)OCO2 ZINC000020113498 471986482 /nfs/dbraw/zinc/98/64/82/471986482.db2.gz WDWVQTOTLXZGON-MGPUTAFESA-N 1 2 345.439 2.753 50 30 biogenic EFEALO COc1c2c(cc3c1[C@H](C#C[C@@](C)(O)CC(C)C)[N@@H+](C)CC3)OCO2 ZINC000020113498 471986488 /nfs/dbraw/zinc/98/64/88/471986488.db2.gz WDWVQTOTLXZGON-MGPUTAFESA-N 1 2 345.439 2.753 50 30 biogenic EFEALO Cc1nc(C#N)c(NC[C@H](c2ccc(C)cc2)[NH+]2CCOCC2)o1 ZINC000027750072 472193755 /nfs/dbraw/zinc/19/37/55/472193755.db2.gz MIUSUUBJKFQHGR-QGZVFWFLSA-N 1 2 326.400 2.649 50 30 EFEALO Cc1[nH+]c[nH]c1CSCCNC=C1C(=O)c2ccccc2C1=O ZINC000100430901 472527718 /nfs/dbraw/zinc/52/77/18/472527718.db2.gz YKUHGQBTFUMSAR-UHFFFAOYSA-N 1 2 327.409 2.504 50 30 EFEALO CCCCc1[nH]cc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)[nH+]1 ZINC000071748092 472557847 /nfs/dbraw/zinc/55/78/47/472557847.db2.gz HWTXWYAHFCIYQJ-UHFFFAOYSA-N 1 2 335.415 2.977 50 30 EFEALO COc1ccc(/C=[NH+]/[C@@H](C)CNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000102547862 472581597 /nfs/dbraw/zinc/58/15/97/472581597.db2.gz QUKRVYVFLFFLAD-SJPXOZHESA-N 1 2 346.452 2.790 50 30 EFEALO Cc1csc([C@@H]2C[N@H+](CCOc3cccc(C#N)c3)CCO2)n1 ZINC000065473912 472950287 /nfs/dbraw/zinc/95/02/87/472950287.db2.gz RXOMRCNHENBZMH-INIZCTEOSA-N 1 2 329.425 2.776 50 30 EFEALO Cc1csc([C@@H]2C[N@@H+](CCOc3cccc(C#N)c3)CCO2)n1 ZINC000065473912 472950296 /nfs/dbraw/zinc/95/02/96/472950296.db2.gz RXOMRCNHENBZMH-INIZCTEOSA-N 1 2 329.425 2.776 50 30 EFEALO N#Cc1ccc(CCC(=O)NC[C@@H]2CCCN2c2cccc[nH+]2)cc1 ZINC000225630115 474230834 /nfs/dbraw/zinc/23/08/34/474230834.db2.gz WHZIGDWRRZTWJR-SFHVURJKSA-N 1 2 334.423 2.671 50 30 EFEALO CC[C@H](C(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000018251060 523811458 /nfs/dbraw/zinc/81/14/58/523811458.db2.gz QWDCEAORJAXCJS-HNNXBMFYSA-N 1 2 327.340 2.952 50 30 EFEALO C[N@H+](Cc1cc(C#CCO)cs1)Cc1[nH]nc2c1CCCCC2 ZINC000828644673 1267834437 /nfs/dbraw/zinc/83/44/37/1267834437.db2.gz YDUCJJHLFZXNIB-UHFFFAOYSA-N 1 2 329.469 2.716 50 30 EFEALO C[N@@H+](Cc1cc(C#CCO)cs1)Cc1[nH]nc2c1CCCCC2 ZINC000828644673 1267834454 /nfs/dbraw/zinc/83/44/54/1267834454.db2.gz YDUCJJHLFZXNIB-UHFFFAOYSA-N 1 2 329.469 2.716 50 30 EFEALO OCC#Cc1csc(C[N@@H+]2CCO[C@H](c3ccc(F)cc3)C2)c1 ZINC000828644542 1267856276 /nfs/dbraw/zinc/85/62/76/1267856276.db2.gz AXCMDCIVFVATPC-SFHVURJKSA-N 1 2 331.412 2.805 50 30 EFEALO OCC#Cc1csc(C[N@H+]2CCO[C@H](c3ccc(F)cc3)C2)c1 ZINC000828644542 1267856284 /nfs/dbraw/zinc/85/62/84/1267856284.db2.gz AXCMDCIVFVATPC-SFHVURJKSA-N 1 2 331.412 2.805 50 30 EFEALO Cc1c(C#N)c2ccccc2n1CC(=O)Nc1c[nH+]c2n1CCCC2 ZINC000067974985 215264061 /nfs/dbraw/zinc/26/40/61/215264061.db2.gz JHWGBSJQJFLJDQ-UHFFFAOYSA-N 1 2 333.395 2.993 50 30 EFEALO Cc1ccc(C#N)c(N2CCc3[nH+]c(C)nc(NC4CC4)c3CC2)n1 ZINC000072410919 216202511 /nfs/dbraw/zinc/20/25/11/216202511.db2.gz MQEKKNNNKSYGQK-UHFFFAOYSA-N 1 2 334.427 2.540 50 30 EFEALO CC(C)(C)NC(=O)COc1ccc(C[N@@H+]2CCC[C@H](C#N)C2)cc1 ZINC000216453750 241194394 /nfs/dbraw/zinc/19/43/94/241194394.db2.gz HBGHPSRNQTWIQB-MRXNPFEDSA-N 1 2 329.444 2.716 50 30 EFEALO CC(C)(C)NC(=O)COc1ccc(C[N@H+]2CCC[C@H](C#N)C2)cc1 ZINC000216453750 241194402 /nfs/dbraw/zinc/19/44/02/241194402.db2.gz HBGHPSRNQTWIQB-MRXNPFEDSA-N 1 2 329.444 2.716 50 30 EFEALO CC(C)CCNc1c(C#N)c2c(c3nncn31)C[N@@H+](C(C)C)CC2 ZINC000020677881 212161156 /nfs/dbraw/zinc/16/11/56/212161156.db2.gz ZOHZYSPOCVSHKF-UHFFFAOYSA-N 1 2 326.448 2.825 50 30 EFEALO CC(C)CCNc1c(C#N)c2c(c3nncn31)C[N@H+](C(C)C)CC2 ZINC000020677881 212161158 /nfs/dbraw/zinc/16/11/58/212161158.db2.gz ZOHZYSPOCVSHKF-UHFFFAOYSA-N 1 2 326.448 2.825 50 30 EFEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O2 ZINC000020519175 212142410 /nfs/dbraw/zinc/14/24/10/212142410.db2.gz GKFACZQRJYFECC-SXGWCWSVSA-N 1 2 340.335 2.978 50 30 EFEALO C=CCn1c2ccccc2n(C[C@@H](O)COc2cccc(C)c2)c1=[NH2+] ZINC000020059834 212099009 /nfs/dbraw/zinc/09/90/09/212099009.db2.gz HSNDAGKXFODJQF-MRXNPFEDSA-N 1 2 337.423 2.857 50 30 EFEALO C=CC[NH+]1CCN(C(=O)Nc2cc(Cl)c(OC)cc2OC)CC1 ZINC000013323153 211544896 /nfs/dbraw/zinc/54/48/96/211544896.db2.gz XOMBTWJMXZOBSI-UHFFFAOYSA-N 1 2 339.823 2.693 50 30 EFEALO CC[C@@](C)(C#CC[NH+]1CCOCC1)OCCOCc1ccccc1 ZINC000019909936 258016833 /nfs/dbraw/zinc/01/68/33/258016833.db2.gz RJPIAJFYTGIOTN-FQEVSTJZSA-N 1 2 331.456 2.724 50 30 EFEALO COc1cc2c(cc1OC)[C@H](c1[nH]cc[nH+]1)C1=C(CCCC1=O)N2 ZINC000018196937 286260950 /nfs/dbraw/zinc/26/09/50/286260950.db2.gz FLEMBCJZICFHOI-INIZCTEOSA-N 1 2 325.368 2.991 50 30 EFEALO CCN(CC)c1nc(N2CCCCC2)c(C#N)c2c1C[N@H+](C)CC2 ZINC000004480643 279170130 /nfs/dbraw/zinc/17/01/30/279170130.db2.gz JYVCOUWLPOQHMG-UHFFFAOYSA-N 1 2 327.476 2.778 50 30 EFEALO CCN(CC)c1nc(N2CCCCC2)c(C#N)c2c1C[N@@H+](C)CC2 ZINC000004480643 279170131 /nfs/dbraw/zinc/17/01/31/279170131.db2.gz JYVCOUWLPOQHMG-UHFFFAOYSA-N 1 2 327.476 2.778 50 30 EFEALO CC(C)(Oc1ccc(Cl)cc1)C(=O)ONC(=[NH2+])c1ccncc1 ZINC000004570739 471469202 /nfs/dbraw/zinc/46/92/02/471469202.db2.gz FOQNGMTYIHWOHE-UHFFFAOYSA-N 1 2 333.775 2.756 50 30 EFEALO O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(C[NH+]3CCOCC3)cc2)c1 ZINC000005293703 471497783 /nfs/dbraw/zinc/49/77/83/471497783.db2.gz WZNSYVIUKCSOTP-XDHOZWIPSA-N 1 2 341.367 2.883 50 30 EFEALO Cc1nc(NC2=[NH+]CN([C@H]3CCCC[C@H]3C)CN2)nc2ccccc12 ZINC000017016453 471953498 /nfs/dbraw/zinc/95/34/98/471953498.db2.gz NEEOQUZPWWKPOF-DYVFJYSZSA-N 1 2 338.459 2.914 50 30 EFEALO COc1c2c(cc3c1[C@H](C#C[C@](C)(O)CC(C)C)[N@H+](C)CC3)OCO2 ZINC000034714394 471990768 /nfs/dbraw/zinc/99/07/68/471990768.db2.gz WDWVQTOTLXZGON-YWZLYKJASA-N 1 2 345.439 2.753 50 30 biogenic EFEALO COc1c2c(cc3c1[C@H](C#C[C@](C)(O)CC(C)C)[N@@H+](C)CC3)OCO2 ZINC000034714394 471990772 /nfs/dbraw/zinc/99/07/72/471990772.db2.gz WDWVQTOTLXZGON-YWZLYKJASA-N 1 2 345.439 2.753 50 30 biogenic EFEALO N#CCCn1ncc2c1nc[nH+]c2NCCCN1CCc2ccccc21 ZINC000097199676 472476312 /nfs/dbraw/zinc/47/63/12/472476312.db2.gz HSHHNHPHOVRTPN-UHFFFAOYSA-N 1 2 347.426 2.605 50 30 EFEALO O=C1CC(c2cccc(Cl)c2)CC(=O)C1=CNCCc1c[nH]c[nH+]1 ZINC000100432716 472527612 /nfs/dbraw/zinc/52/76/12/472527612.db2.gz CYYGZPWUASSDMS-UHFFFAOYSA-N 1 2 343.814 2.795 50 30 EFEALO O=C1CC(c2cccc(Cl)c2)CC(=O)C1=CNCCc1c[nH+]c[nH]1 ZINC000100432716 472527620 /nfs/dbraw/zinc/52/76/20/472527620.db2.gz CYYGZPWUASSDMS-UHFFFAOYSA-N 1 2 343.814 2.795 50 30 EFEALO CC[N@H+](Cc1ccc(-c2ccccc2C#N)o1)[C@H]1CCS(=O)(=O)C1 ZINC000077470240 472533062 /nfs/dbraw/zinc/53/30/62/472533062.db2.gz AOUIQMLTEOXXEX-HNNXBMFYSA-N 1 2 344.436 2.827 50 30 EFEALO CC[N@@H+](Cc1ccc(-c2ccccc2C#N)o1)[C@H]1CCS(=O)(=O)C1 ZINC000077470240 472533067 /nfs/dbraw/zinc/53/30/67/472533067.db2.gz AOUIQMLTEOXXEX-HNNXBMFYSA-N 1 2 344.436 2.827 50 30 EFEALO COCCOc1ccc(C(=O)/C=C/c2[nH]c(C)c(C)[nH+]2)cc1OC ZINC000585136230 479296687 /nfs/dbraw/zinc/29/66/87/479296687.db2.gz XGPAGSYYINLLAJ-SOFGYWHQSA-N 1 2 330.384 2.956 50 30 EFEALO Cc1cc(OCC(=O)ONC(=[NH2+])c2cccnc2)cc(C)c1Cl ZINC000004318719 525367688 /nfs/dbraw/zinc/36/76/88/525367688.db2.gz LQSVVHYGDSTXJS-UHFFFAOYSA-N 1 2 333.775 2.594 50 30 EFEALO Cc1noc(C)c1C(=O)ONC(=[NH2+])c1cccc(C(F)(F)F)c1 ZINC000004390473 526475163 /nfs/dbraw/zinc/47/51/63/526475163.db2.gz KOXXIJKYWYVUSY-UHFFFAOYSA-N 1 2 327.262 2.788 50 30 EFEALO CC(C)(O)C#Cc1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000670460146 547494518 /nfs/dbraw/zinc/49/45/18/547494518.db2.gz FPSBKCJOICGXKG-UHFFFAOYSA-N 1 2 349.478 2.522 50 30 EFEALO CC(=O)C1=C(O)C(=O)N(CCc2c[nH+]c[nH]2)[C@@H]1c1ccc(Cl)cc1 ZINC000004626060 210235196 /nfs/dbraw/zinc/23/51/96/210235196.db2.gz MVUHCOSEKJCPPS-OAHLLOKOSA-N 1 2 345.786 2.590 50 30 EFEALO CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c[nH+]2)[C@@H]1c1ccc(Cl)cc1 ZINC000004626060 210235200 /nfs/dbraw/zinc/23/52/00/210235200.db2.gz MVUHCOSEKJCPPS-OAHLLOKOSA-N 1 2 345.786 2.590 50 30 EFEALO Cc1nc(-c2ccccc2)nc(SCC[NH+]2CCOCC2)c1C#N ZINC000020590639 212150060 /nfs/dbraw/zinc/15/00/60/212150060.db2.gz POKZFJUTDGRTGB-UHFFFAOYSA-N 1 2 340.452 2.748 50 30 EFEALO C=CCOc1ccc(/C=C2/SC(=O)N(C[NH+](C)C)C2=O)cc1OC ZINC000020265992 212114367 /nfs/dbraw/zinc/11/43/67/212114367.db2.gz MHXCWTVNIZLTFJ-XNTDXEJSSA-N 1 2 348.424 2.815 50 30 EFEALO CCNC(=S)[NH+]=C(NCc1ccccc1)Nc1nc(C)cc(C)n1 ZINC000005274185 471497198 /nfs/dbraw/zinc/49/71/98/471497198.db2.gz VCQYVVCKAKQXAM-UHFFFAOYSA-N 1 2 342.472 2.546 50 30 EFEALO CNC(=O)c1[nH]cnc1NC(Nc1ccccc1)=[NH+]C1CCCCC1 ZINC000008654341 471697325 /nfs/dbraw/zinc/69/73/25/471697325.db2.gz MUWUVMAGAOGNKR-UHFFFAOYSA-N 1 2 340.431 2.791 50 30 EFEALO C=CC[NH+]1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 ZINC000012343746 471772943 /nfs/dbraw/zinc/77/29/43/471772943.db2.gz ABTYBCGWHPXXMF-UHFFFAOYSA-N 1 2 329.227 2.702 50 30 EFEALO CC(C)CCNc1nc(N2CCCC2)c2c(c1C#N)CC[N@@H+](C)C2 ZINC000013115547 471816448 /nfs/dbraw/zinc/81/64/48/471816448.db2.gz RGMLPLCSNQEKLO-UHFFFAOYSA-N 1 2 327.476 2.999 50 30 EFEALO CC(C)CCNc1nc(N2CCCC2)c2c(c1C#N)CC[N@H+](C)C2 ZINC000013115547 471816454 /nfs/dbraw/zinc/81/64/54/471816454.db2.gz RGMLPLCSNQEKLO-UHFFFAOYSA-N 1 2 327.476 2.999 50 30 EFEALO C[C@H](C(=O)Nc1nccs1)[N@H+](CC#Cc1ccccc1)C1CC1 ZINC000065383623 472930942 /nfs/dbraw/zinc/93/09/42/472930942.db2.gz XIKNUNAJAOGZRW-CQSZACIVSA-N 1 2 325.437 2.986 50 30 EFEALO C[C@H](C(=O)Nc1nccs1)[N@@H+](CC#Cc1ccccc1)C1CC1 ZINC000065383623 472930950 /nfs/dbraw/zinc/93/09/50/472930950.db2.gz XIKNUNAJAOGZRW-CQSZACIVSA-N 1 2 325.437 2.986 50 30 EFEALO Cc1csc([C@@H]2C[N@H+](CCOc3ccc(C#N)cc3)CCO2)n1 ZINC000065463308 472948471 /nfs/dbraw/zinc/94/84/71/472948471.db2.gz BIIVSNSRDJKNAW-INIZCTEOSA-N 1 2 329.425 2.776 50 30 EFEALO Cc1csc([C@@H]2C[N@@H+](CCOc3ccc(C#N)cc3)CCO2)n1 ZINC000065463308 472948477 /nfs/dbraw/zinc/94/84/77/472948477.db2.gz BIIVSNSRDJKNAW-INIZCTEOSA-N 1 2 329.425 2.776 50 30 EFEALO N#Cc1cccc(C(=O)NC[C@H](c2ccoc2)[NH+]2CCSCC2)c1 ZINC000245015278 474570203 /nfs/dbraw/zinc/57/02/03/474570203.db2.gz LUCAEIUDFGQEGQ-QGZVFWFLSA-N 1 2 341.436 2.671 50 30 EFEALO N#Cc1ccc(C2=CCN(C(=O)[C@H]3CCn4c[nH+]cc4C3)CC2)cc1 ZINC000611247370 479322242 /nfs/dbraw/zinc/32/22/42/479322242.db2.gz NNFZTVDFCNGHKK-SFHVURJKSA-N 1 2 332.407 2.633 50 30 EFEALO N#Cc1ccc(C2=CCN(C(=O)[C@@H]3CCn4c[nH+]cc4C3)CC2)cc1 ZINC000611247369 479322788 /nfs/dbraw/zinc/32/27/88/479322788.db2.gz NNFZTVDFCNGHKK-GOSISDBHSA-N 1 2 332.407 2.633 50 30 EFEALO C#CCN(CC=C)C(=O)c1cc(Cn2c[nH+]c3cc(C)c(C)cc32)n[nH]1 ZINC000012433646 518257817 /nfs/dbraw/zinc/25/78/17/518257817.db2.gz XVQRUBUDBLXLQY-UHFFFAOYSA-N 1 2 347.422 2.686 50 30 EFEALO COc1ccc(C(=O)ONC(=[NH2+])c2ccccc2Cl)cc1OC ZINC000004191557 523770164 /nfs/dbraw/zinc/77/01/64/523770164.db2.gz QASYRVOWGACADM-UHFFFAOYSA-N 1 2 334.759 2.835 50 30 EFEALO C=CCOc1c(Cl)cc(C[N@@H+]2CCC[C@@H]2C(N)=O)cc1OCC ZINC000055108954 214274569 /nfs/dbraw/zinc/27/45/69/214274569.db2.gz WQAICZLUWHGYIR-CQSZACIVSA-N 1 2 338.835 2.753 50 30 EFEALO C=CCOc1c(Cl)cc(C[N@H+]2CCC[C@@H]2C(N)=O)cc1OCC ZINC000055108954 214274573 /nfs/dbraw/zinc/27/45/73/214274573.db2.gz WQAICZLUWHGYIR-CQSZACIVSA-N 1 2 338.835 2.753 50 30 EFEALO C=CCOc1c(Cl)cc(C[NH2+][C@@H]2C=CS(=O)(=O)C2)cc1Cl ZINC000055119529 214275842 /nfs/dbraw/zinc/27/58/42/214275842.db2.gz LDLYKKPWDJPMEC-LLVKDONJSA-N 1 2 348.251 2.959 50 30 EFEALO Cc1nc(NC2=[NH+]CN(Cc3ccccc3)CN2)nc2ccccc12 ZINC000019324134 202003927 /nfs/dbraw/zinc/00/39/27/202003927.db2.gz WVGUUTOVXGPTTI-UHFFFAOYSA-N 1 2 332.411 2.536 50 30 EFEALO CCCn1nnc2cc(-c3cc(-c4c[nH]c[nH+]4)c(C#N)c(N)n3)ccc21 ZINC000071738707 203105444 /nfs/dbraw/zinc/10/54/44/203105444.db2.gz QRGZTMVKJWSJGE-UHFFFAOYSA-N 1 2 344.382 2.747 50 30 EFEALO C[C@@H](Oc1cccc(F)c1)c1ccnc2nc(/[NH+]=C/N(C)C)nn21 ZINC000100912183 204000576 /nfs/dbraw/zinc/00/05/76/204000576.db2.gz MNZCEZOYFDJLDX-VURRPDKYSA-N 1 2 328.351 2.625 50 30 EFEALO C=CC[C@@]1(CO)CCCN(C(=O)c2cnc(C[NH+]3CCCC3)s2)C1 ZINC000091665493 218044225 /nfs/dbraw/zinc/04/42/25/218044225.db2.gz KDXNOYWVHBZAGB-GOSISDBHSA-N 1 2 349.500 2.530 50 30 EFEALO [NH2+]=C(NOC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl ZINC000004551453 471467756 /nfs/dbraw/zinc/46/77/56/471467756.db2.gz LKYMHZVIWHUNNQ-UHFFFAOYSA-N 1 2 333.731 2.654 50 30 EFEALO Cc1ccc(NC(=O)CSc2nnc(/[NH+]=C/N(C)C)s2)cc1 ZINC000013154505 471819194 /nfs/dbraw/zinc/81/91/94/471819194.db2.gz JQNGPAZPUVGMTG-OQLLNIDSSA-N 1 2 335.458 2.799 50 30 EFEALO CN(C)C(=O)c1ccc(N/C=[NH+]/c2ccc(C(=O)N(C)C)cc2)cc1 ZINC000016163072 471927599 /nfs/dbraw/zinc/92/75/99/471927599.db2.gz ZCDLBEVZVMKWFH-UHFFFAOYSA-N 1 2 338.411 2.862 50 30 EFEALO COc1c2c(cc3c1[C@@H](C#C[C@](C)(O)CC(C)C)[N@H+](C)CC3)OCO2 ZINC000033318749 471982991 /nfs/dbraw/zinc/98/29/91/471982991.db2.gz WDWVQTOTLXZGON-QRWLVFNGSA-N 1 2 345.439 2.753 50 30 biogenic EFEALO COc1c2c(cc3c1[C@@H](C#C[C@](C)(O)CC(C)C)[N@@H+](C)CC3)OCO2 ZINC000033318749 471982994 /nfs/dbraw/zinc/98/29/94/471982994.db2.gz WDWVQTOTLXZGON-QRWLVFNGSA-N 1 2 345.439 2.753 50 30 biogenic EFEALO COc1c2c(cc3c1[C@@H](C#CC1(O)CCCCC1)[N@H+](C)CC3)OCO2 ZINC000020412179 471988880 /nfs/dbraw/zinc/98/88/80/471988880.db2.gz QKNPQYQRDNBGRV-OAHLLOKOSA-N 1 2 343.423 2.652 50 30 biogenic EFEALO COc1c2c(cc3c1[C@@H](C#CC1(O)CCCCC1)[N@@H+](C)CC3)OCO2 ZINC000020412179 471988886 /nfs/dbraw/zinc/98/88/86/471988886.db2.gz QKNPQYQRDNBGRV-OAHLLOKOSA-N 1 2 343.423 2.652 50 30 biogenic EFEALO N#Cc1ccc2c(c1)C(c1ccc(C[NH+]3CCOCC3)cn1)C(=O)N2 ZINC000038698888 472020813 /nfs/dbraw/zinc/02/08/13/472020813.db2.gz BLTVBQXJFVRPFK-UHFFFAOYSA-N 1 2 334.379 2.639 50 30 in-man EFEALO CC(NCCc1[nH]c2ccccc2[nH+]1)=C1C(=O)CC(C)(C)CC1=O ZINC000100168070 472526020 /nfs/dbraw/zinc/52/60/20/472526020.db2.gz IIDBKSJNFDCJIX-UHFFFAOYSA-N 1 2 325.412 2.927 50 30 EFEALO Cc1[nH]c(C[N@@H+]2C[C@H]3CC[C@@H]2CN(Cc2cscn2)C3)cc1C#N ZINC000095374274 473193115 /nfs/dbraw/zinc/19/31/15/473193115.db2.gz FLGYZDZJLXORIW-KBXCAEBGSA-N 1 2 341.484 2.748 50 30 EFEALO Cc1[nH]c(C[N@H+]2C[C@H]3CC[C@@H]2CN(Cc2cscn2)C3)cc1C#N ZINC000095374274 473193119 /nfs/dbraw/zinc/19/31/19/473193119.db2.gz FLGYZDZJLXORIW-KBXCAEBGSA-N 1 2 341.484 2.748 50 30 EFEALO Cc1oc(NC(=O)[C@H](C)[N@@H+]2CCC[C@@H](c3cc[nH]n3)C2)c(C#N)c1C ZINC000229220525 474250519 /nfs/dbraw/zinc/25/05/19/474250519.db2.gz RAGPDDWRNSKHKR-GXTWGEPZSA-N 1 2 341.415 2.698 50 30 EFEALO Cc1oc(NC(=O)[C@H](C)[N@H+]2CCC[C@@H](c3cc[nH]n3)C2)c(C#N)c1C ZINC000229220525 474250522 /nfs/dbraw/zinc/25/05/22/474250522.db2.gz RAGPDDWRNSKHKR-GXTWGEPZSA-N 1 2 341.415 2.698 50 30 EFEALO C=CCn1cc(C[N@@H+]2CCO[C@@H](Cc3cccc(OC)c3)C2)c(C)n1 ZINC000020450329 519281698 /nfs/dbraw/zinc/28/16/98/519281698.db2.gz IGJGSAZJJMDHGY-FQEVSTJZSA-N 1 2 341.455 2.830 50 30 EFEALO C=CCn1cc(C[N@H+]2CCO[C@@H](Cc3cccc(OC)c3)C2)c(C)n1 ZINC000020450329 519281702 /nfs/dbraw/zinc/28/17/02/519281702.db2.gz IGJGSAZJJMDHGY-FQEVSTJZSA-N 1 2 341.455 2.830 50 30 EFEALO [NH2+]=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1cccnc1 ZINC000004192023 526809048 /nfs/dbraw/zinc/80/90/48/526809048.db2.gz YFEWZWVKEUSSMO-UHFFFAOYSA-N 1 2 340.166 2.631 50 30 EFEALO [NH2+]=C(NOC(=O)Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000005044381 526809403 /nfs/dbraw/zinc/80/94/03/526809403.db2.gz VKGUZIWRTIFUST-UHFFFAOYSA-N 1 2 333.731 2.654 50 30 EFEALO C=CCOc1c(Cl)cc(C[NH2+][C@H]2C=CS(=O)(=O)C2)cc1Cl ZINC000055119527 214275611 /nfs/dbraw/zinc/27/56/11/214275611.db2.gz LDLYKKPWDJPMEC-NSHDSACASA-N 1 2 348.251 2.959 50 30 EFEALO C=CC[N@H+]1CCC[C@@H]1C(=O)Nc1sc2c(c1C(=O)NC)CCCC2 ZINC000055254840 214296216 /nfs/dbraw/zinc/29/62/16/214296216.db2.gz FDRCFYAYQJXQRS-CYBMUJFWSA-N 1 2 347.484 2.575 50 30 EFEALO C=CC[N@@H+]1CCC[C@@H]1C(=O)Nc1sc2c(c1C(=O)NC)CCCC2 ZINC000055254840 214296218 /nfs/dbraw/zinc/29/62/18/214296218.db2.gz FDRCFYAYQJXQRS-CYBMUJFWSA-N 1 2 347.484 2.575 50 30 EFEALO Nc1[nH+]c2ccccc2n1/N=C/c1cc(Br)ccc1O ZINC000004663985 210241963 /nfs/dbraw/zinc/24/19/63/210241963.db2.gz GJQADLIAEDFGBP-CAOOACKPSA-N 1 2 331.173 2.969 50 30 EFEALO COc1ccc(N2CC[NH+](C/C(=N\O)c3ccccc3)CC2)cc1 ZINC000100346536 219096996 /nfs/dbraw/zinc/09/69/96/219096996.db2.gz KDVQSRCLTZEPEN-FMQUCBEESA-N 1 2 325.412 2.696 50 30 EFEALO C=CCOc1ccc(C(=O)N2CCn3c[nH+]cc3C2)cc1OCC ZINC000072144916 216030716 /nfs/dbraw/zinc/03/07/16/216030716.db2.gz UWFDXNLNWPIVQY-UHFFFAOYSA-N 1 2 327.384 2.503 50 30 EFEALO CCn1cc(CN2CC[NH+](Cc3cccc(F)c3)CC2)cc1C#N ZINC000072156047 216045599 /nfs/dbraw/zinc/04/55/99/216045599.db2.gz JQJVBBHTVPTZBH-UHFFFAOYSA-N 1 2 326.419 2.837 50 30 EFEALO CCn1cc(C[NH+]2CCN(Cc3cccc(F)c3)CC2)cc1C#N ZINC000072156047 216045601 /nfs/dbraw/zinc/04/56/01/216045601.db2.gz JQJVBBHTVPTZBH-UHFFFAOYSA-N 1 2 326.419 2.837 50 30 EFEALO CNC(=O)c1cccc(-n2cc[nH+]c2-c2ccc(C#CCCO)cc2)c1 ZINC000072431747 216225965 /nfs/dbraw/zinc/22/59/65/216225965.db2.gz WECNBMIFQJPQFQ-UHFFFAOYSA-N 1 2 345.402 2.633 50 30 EFEALO CCCc1nc(NCC[NH+]2CCOCC2)c(C#N)c2c1CCCC2 ZINC000020573438 212149123 /nfs/dbraw/zinc/14/91/23/212149123.db2.gz LBROKQGJGYXDIF-UHFFFAOYSA-N 1 2 328.460 2.529 50 30 EFEALO N#Cc1ccc(C(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)c(F)c1 ZINC000020313995 212117927 /nfs/dbraw/zinc/11/79/27/212117927.db2.gz KRJGBKILPYJKSR-UHFFFAOYSA-N 1 2 339.370 2.782 50 30 EFEALO N#Cc1c(Cl)nc(NCCO)c2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000020100313 212100310 /nfs/dbraw/zinc/10/03/10/212100310.db2.gz OGQMDEIIKJIRSA-UHFFFAOYSA-N 1 2 342.830 2.569 50 30 EFEALO N#Cc1c(Cl)nc(NCCO)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000020100313 212100311 /nfs/dbraw/zinc/10/03/11/212100311.db2.gz OGQMDEIIKJIRSA-UHFFFAOYSA-N 1 2 342.830 2.569 50 30 EFEALO N#Cc1c(NC(=O)CC[NH+]2CCOCC2)sc2c1CCCCC2 ZINC000019902701 212081993 /nfs/dbraw/zinc/08/19/93/212081993.db2.gz TWAUSWMOJUDXAG-UHFFFAOYSA-N 1 2 333.457 2.549 50 30 EFEALO C=CCn1c2c(c(=O)[nH]c1=S)C[N@@H+](CCc1ccccc1)CN2 ZINC000019874763 212078493 /nfs/dbraw/zinc/07/84/93/212078493.db2.gz DOBBKMKPGIQFTD-UHFFFAOYSA-N 1 2 328.441 2.520 50 30 EFEALO C=CCn1c2c(c(=O)[nH]c1=S)C[N@H+](CCc1ccccc1)CN2 ZINC000019874763 212078494 /nfs/dbraw/zinc/07/84/94/212078494.db2.gz DOBBKMKPGIQFTD-UHFFFAOYSA-N 1 2 328.441 2.520 50 30 EFEALO N#CCc1ccc(NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000019800238 212070221 /nfs/dbraw/zinc/07/02/21/212070221.db2.gz SRYCDRFUMGTAIV-UHFFFAOYSA-N 1 2 335.407 2.837 50 30 EFEALO Cc1nc(NC2=[NH+]CN(CCc3ccccc3)CN2)nc2ccccc12 ZINC000019324126 212015266 /nfs/dbraw/zinc/01/52/66/212015266.db2.gz LJKNHSHLLQNVSV-UHFFFAOYSA-N 1 2 346.438 2.578 50 30 EFEALO C=CCN1CC2(CCC1=O)CCN(c1cccc([C@@H](C)O)[nH+]1)CC2 ZINC000091746339 218057910 /nfs/dbraw/zinc/05/79/10/218057910.db2.gz TWKRMOBFXIWYDN-OAHLLOKOSA-N 1 2 329.444 2.530 50 30 EFEALO C[N@@H+]1CCc2c(C#N)c(N3CCCCC3)nc(N3CCCCC3)c2C1 ZINC000018106752 277186995 /nfs/dbraw/zinc/18/69/95/277186995.db2.gz TZLXOMVFTVJHJM-UHFFFAOYSA-N 1 2 339.487 2.922 50 30 EFEALO C[N@H+]1CCc2c(C#N)c(N3CCCCC3)nc(N3CCCCC3)c2C1 ZINC000018106752 277186996 /nfs/dbraw/zinc/18/69/96/277186996.db2.gz TZLXOMVFTVJHJM-UHFFFAOYSA-N 1 2 339.487 2.922 50 30 EFEALO N#Cc1ccc(N2CC[N@@H+](Cc3ccc4[nH]ccc4c3)CC2=O)cc1 ZINC000082106574 473289158 /nfs/dbraw/zinc/28/91/58/473289158.db2.gz QTZWUDBGTQZYSL-UHFFFAOYSA-N 1 2 330.391 2.888 50 30 EFEALO N#Cc1ccc(N2CC[N@H+](Cc3ccc4[nH]ccc4c3)CC2=O)cc1 ZINC000082106574 473289165 /nfs/dbraw/zinc/28/91/65/473289165.db2.gz QTZWUDBGTQZYSL-UHFFFAOYSA-N 1 2 330.391 2.888 50 30 EFEALO C=C(C)COc1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000006743686 471565636 /nfs/dbraw/zinc/56/56/36/471565636.db2.gz MHPVRRMNCKHQAY-UHFFFAOYSA-N 1 2 337.423 2.999 50 30 EFEALO Cc1ccc(NC(Nc2ccc(C)cc2)=[NH+]C(N)=N[N+](=O)[O-])cc1 ZINC000018141438 471970551 /nfs/dbraw/zinc/97/05/51/471970551.db2.gz SBGLPRPTUYMWJH-UHFFFAOYSA-N 1 2 326.360 2.690 50 30 EFEALO C#CC1(O)CC[NH+](Cc2csc(COc3ccc(C)cc3)n2)CC1 ZINC000585135851 479295855 /nfs/dbraw/zinc/29/58/55/479295855.db2.gz FZMLGSANTMPNNC-UHFFFAOYSA-N 1 2 342.464 2.991 50 30 EFEALO CC(C)(C)c1ccc(OCC(=O)ONC(=[NH2+])c2ccncc2)cc1 ZINC000004318721 519040185 /nfs/dbraw/zinc/04/01/85/519040185.db2.gz KHRXQAGSQDBUSI-UHFFFAOYSA-N 1 2 327.384 2.622 50 30 EFEALO CCOC(=O)c1ccc(NC(=S)NCCCn2cc[nH+]c2)cc1 ZINC000013556548 521479779 /nfs/dbraw/zinc/47/97/79/521479779.db2.gz SPJWAMXRKWZOQJ-UHFFFAOYSA-N 1 2 332.429 2.848 50 30 EFEALO [NH2+]=C(NOC(=O)CSc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000018161881 526803819 /nfs/dbraw/zinc/80/38/19/526803819.db2.gz FXSDYUXIDOAUCM-UHFFFAOYSA-N 1 2 331.353 2.551 50 30 EFEALO C=CCN1C(=O)NC(=O)C(=CNc2ccc([NH+](CC)CC)cc2)C1=O ZINC000102541910 1416743956 /nfs/dbraw/zinc/74/39/56/1416743956.db2.gz KBAMZXYDOOJVHU-QINSGFPZSA-N 1 2 342.399 2.933 50 30 EFEALO C=CC[N@H+]1CCc2c(c(C(=O)NC3CCCC3)nn2CC(C)C)C1 ZINC000014733022 718521249 /nfs/dbraw/zinc/52/12/49/718521249.db2.gz MNGBLPHRLXJNRX-UHFFFAOYSA-N 1 2 330.476 2.756 50 30 EFEALO C=CC[N@@H+]1CCc2c(c(C(=O)NC3CCCC3)nn2CC(C)C)C1 ZINC000014733022 718521255 /nfs/dbraw/zinc/52/12/55/718521255.db2.gz MNGBLPHRLXJNRX-UHFFFAOYSA-N 1 2 330.476 2.756 50 30 EFEALO Cc1[nH+]cc(-c2c(C#N)c(N)nc3c2CCc2c(O)cccc2-3)n1C ZINC000071750757 282139966 /nfs/dbraw/zinc/13/99/66/282139966.db2.gz KUWZTSCYSIHBSJ-UHFFFAOYSA-N 1 2 331.379 2.716 50 30 EFEALO C[C@H](Oc1cccc(F)c1)c1ccnc2nc(/[NH+]=C/N(C)C)nn21 ZINC000100912181 219110698 /nfs/dbraw/zinc/11/06/98/219110698.db2.gz MNZCEZOYFDJLDX-VSMYLPJWSA-N 1 2 328.351 2.625 50 30 EFEALO COc1ccc(-c2cc(-c3c[nH+]cn3C)c(C#N)c(N)n2)c(OC)c1 ZINC000067895813 215243674 /nfs/dbraw/zinc/24/36/74/215243674.db2.gz FCKJCPCDNFVPND-UHFFFAOYSA-N 1 2 335.367 2.620 50 30 EFEALO CC(C)(O)C#Cc1ccc(-c2nccn2CCc2c[nH]c[nH+]2)s1 ZINC000067908762 215246659 /nfs/dbraw/zinc/24/66/59/215246659.db2.gz NEUBRSILBUYLSZ-UHFFFAOYSA-N 1 2 326.425 2.700 50 30 EFEALO C=CCn1c2ccccc2n(C[C@H](O)COc2ccc(C)cc2)c1=[NH2+] ZINC000020059823 212098859 /nfs/dbraw/zinc/09/88/59/212098859.db2.gz QGLSSUCRDNQJLE-INIZCTEOSA-N 1 2 337.423 2.857 50 30 EFEALO Cc1ccc(-c2nc(C#N)c(NCCC[NH+]3CCOCC3)o2)cc1 ZINC000019862946 212077489 /nfs/dbraw/zinc/07/74/89/212077489.db2.gz MXVMCPVLPKFUEG-UHFFFAOYSA-N 1 2 326.400 2.656 50 30 EFEALO CN(C)c1ccc(C=[NH+]Nc2nn3cnnc3c3ccccc32)cc1 ZINC000001250821 462579433 /nfs/dbraw/zinc/57/94/33/462579433.db2.gz RSIBMKOYLJIWLH-YBFXNURJSA-N 1 2 331.383 2.790 50 30 EFEALO C[NH+]=C1NN=C(c2ccc(OC)cc2)CCN1c1ccc(OC)cc1 ZINC000096027842 473257619 /nfs/dbraw/zinc/25/76/19/473257619.db2.gz MGSAUSMKYMTWDO-UHFFFAOYSA-N 1 2 338.411 2.894 50 30 EFEALO CCCCCCCCCCCCOC(=O)C[C@@H]1[NH2+]CCNC1=O ZINC000097940417 472509333 /nfs/dbraw/zinc/50/93/33/472509333.db2.gz RUKMGTJGNDECEQ-INIZCTEOSA-N 1 2 326.481 2.929 50 30 EFEALO Oc1ccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)c(O)c1 ZINC000244828608 474566993 /nfs/dbraw/zinc/56/69/93/474566993.db2.gz TZHAMAUHEJHNFI-UHFFFAOYSA-N 1 2 345.830 2.903 50 30 EFEALO C=CCc1cccc(Cl)c1OCCOCC[NH+]1CCOCC1 ZINC000020653198 519142870 /nfs/dbraw/zinc/14/28/70/519142870.db2.gz FNISBJRDBGOBEC-UHFFFAOYSA-N 1 2 325.836 2.796 50 30 EFEALO N#C[C@H](C(=O)CN1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000020638265 526505139 /nfs/dbraw/zinc/50/51/39/526505139.db2.gz FJUSMEHWDPJRAK-FQEVSTJZSA-N 1 2 333.435 2.681 50 30 EFEALO OCC#Cc1csc(C[N@@H+]2CCO[C@@H](c3ccc(F)cc3)C2)c1 ZINC000828644541 1267856770 /nfs/dbraw/zinc/85/67/70/1267856770.db2.gz AXCMDCIVFVATPC-GOSISDBHSA-N 1 2 331.412 2.805 50 30 EFEALO OCC#Cc1csc(C[N@H+]2CCO[C@@H](c3ccc(F)cc3)C2)c1 ZINC000828644541 1267856780 /nfs/dbraw/zinc/85/67/80/1267856780.db2.gz AXCMDCIVFVATPC-GOSISDBHSA-N 1 2 331.412 2.805 50 30 EFEALO Cc1[nH+]cc(-c2cc(-c3ccc4c(c3)OCO4)nc(N)c2C#N)n1C ZINC000067643691 215172538 /nfs/dbraw/zinc/17/25/38/215172538.db2.gz MDEOBRWRSXTDMH-UHFFFAOYSA-N 1 2 333.351 2.640 50 30 EFEALO CC(C)c1nc(NCC[NH+]2CCOCC2)c(C#N)c2c1CCCC2 ZINC000020573341 212148526 /nfs/dbraw/zinc/14/85/26/212148526.db2.gz OFCQOIRBKLQPAK-UHFFFAOYSA-N 1 2 328.460 2.700 50 30 EFEALO C=CCn1c2ccccc2n(C[C@@H](O)COc2ccc(C)cc2)c1=[NH2+] ZINC000020059826 212099083 /nfs/dbraw/zinc/09/90/83/212099083.db2.gz QGLSSUCRDNQJLE-MRXNPFEDSA-N 1 2 337.423 2.857 50 30 EFEALO C=CCn1c2ccccc2n(C[C@@H](O)COc2ccccc2C)c1=[NH2+] ZINC000020059830 212098917 /nfs/dbraw/zinc/09/89/17/212098917.db2.gz XHOHIUNCEXSFGW-MRXNPFEDSA-N 1 2 337.423 2.857 50 30 EFEALO C=CCn1c2ccccc2n(C[C@H](O)COc2cccc(C)c2)c1=[NH2+] ZINC000020059832 212098920 /nfs/dbraw/zinc/09/89/20/212098920.db2.gz HSNDAGKXFODJQF-INIZCTEOSA-N 1 2 337.423 2.857 50 30 EFEALO [NH2+]=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1ccncc1 ZINC000013598892 258056122 /nfs/dbraw/zinc/05/61/22/258056122.db2.gz BASBQIGGWCBWLL-UHFFFAOYSA-N 1 2 340.166 2.631 50 30 EFEALO CN(C)c1ccc(-c2c3c(nc(N)c2C#N)-c2ccc(O)cc2C3)c[nH+]1 ZINC000071775769 276881242 /nfs/dbraw/zinc/88/12/42/276881242.db2.gz YTCUJPAONPCRNU-UHFFFAOYSA-N 1 2 343.390 2.940 50 30 EFEALO Cc1ccc2nc(C3C(=[NH2+])N(Cc4ccccc4F)C=C3O)[nH]c2c1 ZINC000015859752 471919886 /nfs/dbraw/zinc/91/98/86/471919886.db2.gz DBTILVUHGBUMPC-UHFFFAOYSA-N 1 2 336.370 2.723 50 30 EFEALO N#CC1(c2ccccc2)CC[NH+](CC(=O)NCc2cccs2)CC1 ZINC000038641103 472019910 /nfs/dbraw/zinc/01/99/10/472019910.db2.gz XZGHMVKDXZWTBQ-UHFFFAOYSA-N 1 2 339.464 2.922 50 30 EFEALO CCc1nc(C#N)c(NC[C@H](c2ccccc2)[NH+]2CCOCC2)o1 ZINC000027750105 472194198 /nfs/dbraw/zinc/19/41/98/472194198.db2.gz DVSPZWPULGDVGQ-MRXNPFEDSA-N 1 2 326.400 2.594 50 30 EFEALO C=CCOc1ccc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000032624005 472447835 /nfs/dbraw/zinc/44/78/35/472447835.db2.gz GESRTIVLDSJBDJ-UHFFFAOYSA-N 1 2 337.423 2.604 50 30 EFEALO CN(C)c1ccc(-c2c3c(nc(N)c2C#N)-c2cccc(O)c2C3)c[nH+]1 ZINC000071749302 472558084 /nfs/dbraw/zinc/55/80/84/472558084.db2.gz ZQVQLDZMWHOPGP-UHFFFAOYSA-N 1 2 343.390 2.940 50 30 EFEALO Cc1n[nH]c(C)c1-c1cc(-c2ccc(N(C)C)[nH+]c2)c(C#N)c(N)n1 ZINC000071776937 472564381 /nfs/dbraw/zinc/56/43/81/472564381.db2.gz XKUBQHVEVRUNPD-UHFFFAOYSA-N 1 2 333.399 2.670 50 30 EFEALO Cc1cc(C#N)ccc1C(=O)Nc1ccc(N2CCOCC2)[nH+]c1C ZINC000133756300 472837313 /nfs/dbraw/zinc/83/73/13/472837313.db2.gz MROVAEWQVYCQEE-UHFFFAOYSA-N 1 2 336.395 2.659 50 30 EFEALO COC(=O)[C@H]1C[C@@H](O)CC[N@@H+]1Cc1ccccc1C#Cc1ccccc1 ZINC000065372462 472928523 /nfs/dbraw/zinc/92/85/23/472928523.db2.gz YKEDYXNHOZCCMK-LEWJYISDSA-N 1 2 349.430 2.585 50 30 EFEALO COC(=O)[C@H]1C[C@@H](O)CC[N@H+]1Cc1ccccc1C#Cc1ccccc1 ZINC000065372462 472928526 /nfs/dbraw/zinc/92/85/26/472928526.db2.gz YKEDYXNHOZCCMK-LEWJYISDSA-N 1 2 349.430 2.585 50 30 EFEALO N#CC1(c2ccccc2)CC[NH+](CC(=O)NCCc2ccccc2)CC1 ZINC000244794682 474566217 /nfs/dbraw/zinc/56/62/17/474566217.db2.gz QRLBCFGKXLTSNA-UHFFFAOYSA-N 1 2 347.462 2.903 50 30 EFEALO C=CCN1c2ccccc2[N@H+](CC(=O)c2cccc([N+](=O)[O-])c2)C1=N ZINC000022146281 519264575 /nfs/dbraw/zinc/26/45/75/519264575.db2.gz HTDLODHNCAQPJM-UHFFFAOYSA-N 1 2 336.351 2.899 50 30 EFEALO C=CCN1c2ccccc2[N@@H+](CC(=O)c2cccc([N+](=O)[O-])c2)C1=N ZINC000022146281 519264581 /nfs/dbraw/zinc/26/45/81/519264581.db2.gz HTDLODHNCAQPJM-UHFFFAOYSA-N 1 2 336.351 2.899 50 30 EFEALO C=CCn1cc(C[NH+]2CCN(c3nc4ccccc4o3)CC2)c(C)n1 ZINC000214968095 534453164 /nfs/dbraw/zinc/45/31/64/534453164.db2.gz XZTDHHNCKSPFFK-UHFFFAOYSA-N 1 2 337.427 2.841 50 30 EFEALO CC[C@@H](C(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000018251059 521884135 /nfs/dbraw/zinc/88/41/35/521884135.db2.gz QWDCEAORJAXCJS-OAHLLOKOSA-N 1 2 327.340 2.952 50 30 EFEALO CCn1nc(C)cc1C(=[NH2+])NOC(=O)c1ccc(C(C)(C)C)cc1 ZINC000004394440 523673178 /nfs/dbraw/zinc/67/31/78/523673178.db2.gz XOIAPKBKKBREJA-UHFFFAOYSA-N 1 2 328.416 2.986 50 30 EFEALO COc1ccc(Cl)cc1C(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000004993752 524200380 /nfs/dbraw/zinc/20/03/80/524200380.db2.gz KIFAIRPZNRZWIV-UHFFFAOYSA-N 1 2 349.730 2.734 50 30 EFEALO [NH2+]=C(COc1cccc(Cl)c1)NOC(=O)c1ccnc(Cl)c1 ZINC000004280818 526813126 /nfs/dbraw/zinc/81/31/26/526813126.db2.gz FLJSNCLAJAMWKJ-UHFFFAOYSA-N 1 2 340.166 2.896 50 30 EFEALO C=CCOc1ccc(C[N@@H+]2CCN3C(=O)OC[C@H]3C2)cc1CC=C ZINC000820505673 1264779147 /nfs/dbraw/zinc/77/91/47/1264779147.db2.gz RPHQYBLSMFDFKF-QGZVFWFLSA-N 1 2 328.412 2.616 50 30 EFEALO C=CCOc1ccc(C[N@H+]2CCN3C(=O)OC[C@H]3C2)cc1CC=C ZINC000820505673 1264779151 /nfs/dbraw/zinc/77/91/51/1264779151.db2.gz RPHQYBLSMFDFKF-QGZVFWFLSA-N 1 2 328.412 2.616 50 30 EFEALO