smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCOc1ncccc1-c1noc([C@@H]2CCC[N@@H+]2Cc2cccc(C#N)c2)n1 ZINC000035424971 291237407 /nfs/dbraw/zinc/23/74/07/291237407.db2.gz KPBZMUFHGLKYQK-IBGZPJMESA-N 1 2 405.458 3.366 40 30 biogenic,in-vitro HGEBLO COCCOc1ncccc1-c1noc([C@@H]2CCC[N@H+]2Cc2cccc(C#N)c2)n1 ZINC000035424971 291237410 /nfs/dbraw/zinc/23/74/10/291237410.db2.gz KPBZMUFHGLKYQK-IBGZPJMESA-N 1 2 405.458 3.366 40 30 biogenic,in-vitro HGEBLO CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000032502990 519904816 /nfs/dbraw/zinc/90/48/16/519904816.db2.gz PXBZQXAWWJYANV-CQOSDQHZSA-N 1 2 423.604 3.324 40 30 HGEBLO Cc1cc(C)nc(NC(=NC(=S)Nc2c(C)cccc2C)NCCc2c[nH]c[nH+]2)n1 ZINC000014729875 558665132 /nfs/dbraw/zinc/66/51/32/558665132.db2.gz CZFZHSCYZPGWPM-UHFFFAOYSA-N 1 2 422.562 3.431 40 30 HGEBLO COCCOc1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3cccc(C#N)c3)n2)cn1 ZINC000035425389 291237052 /nfs/dbraw/zinc/23/70/52/291237052.db2.gz ZKNHOMNSTJWZPW-IBGZPJMESA-N 1 2 405.458 3.366 40 30 biogenic,in-vitro HGEBLO COCCOc1ccc(-c2noc([C@@H]3CCC[N@H+]3Cc3cccc(C#N)c3)n2)cn1 ZINC000035425389 291237054 /nfs/dbraw/zinc/23/70/54/291237054.db2.gz ZKNHOMNSTJWZPW-IBGZPJMESA-N 1 2 405.458 3.366 40 30 biogenic,in-vitro HGEBLO C=CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OCC ZINC000408567112 557465362 /nfs/dbraw/zinc/46/53/62/557465362.db2.gz GNECAYDVHLFPLI-KHODDQBWSA-N 1 2 423.469 3.218 40 30 HGEBLO C=CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OCC ZINC000408567112 557465364 /nfs/dbraw/zinc/46/53/64/557465364.db2.gz GNECAYDVHLFPLI-KHODDQBWSA-N 1 2 423.469 3.218 40 30 HGEBLO C=CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408570016 557467180 /nfs/dbraw/zinc/46/71/80/557467180.db2.gz YAYUSNMVHZDALJ-JDPKWCEZSA-N 1 2 413.861 3.473 40 30 HGEBLO C=CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl ZINC000408570016 557467181 /nfs/dbraw/zinc/46/71/81/557467181.db2.gz YAYUSNMVHZDALJ-JDPKWCEZSA-N 1 2 413.861 3.473 40 30 HGEBLO CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000245229363 558944092 /nfs/dbraw/zinc/94/40/92/558944092.db2.gz VQXQVCHGBMOPKE-JFMPMYLKSA-N 1 2 423.604 3.180 40 30 HGEBLO CSc1ncc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)cn1 ZINC000585294062 571310358 /nfs/dbraw/zinc/31/03/58/571310358.db2.gz NHBASBOWEYNXGU-INIZCTEOSA-N 1 2 409.544 4.002 40 30 HGEBLO CSc1ncc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)cn1 ZINC000585294062 571310360 /nfs/dbraw/zinc/31/03/60/571310360.db2.gz NHBASBOWEYNXGU-INIZCTEOSA-N 1 2 409.544 4.002 40 30 HGEBLO Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409349777 560713460 /nfs/dbraw/zinc/71/34/60/560713460.db2.gz RKSTVZCXLDCXJR-UHFFFAOYSA-N 1 2 401.470 3.458 40 30 HGEBLO CCc1ccccc1NC(=S)N=C(NCCc1c[nH]c[nH+]1)Nc1nc(C)cc(C)n1 ZINC000014156562 558625682 /nfs/dbraw/zinc/62/56/82/558625682.db2.gz ZAFUDGNUGIGAQR-UHFFFAOYSA-N 1 2 422.562 3.376 40 30 HGEBLO CCc1ccccc1NC(=S)N=C(NCCc1c[nH+]c[nH]1)Nc1nc(C)cc(C)n1 ZINC000014156562 558625685 /nfs/dbraw/zinc/62/56/85/558625685.db2.gz ZAFUDGNUGIGAQR-UHFFFAOYSA-N 1 2 422.562 3.376 40 30 HGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301423 559144566 /nfs/dbraw/zinc/14/45/66/559144566.db2.gz PMRRWQZGQQSGOI-JDGZLABWSA-N 1 2 423.604 3.180 40 30 HGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301418 559144576 /nfs/dbraw/zinc/14/45/76/559144576.db2.gz PMRRWQZGQQSGOI-CQOSDQHZSA-N 1 2 423.604 3.180 40 30 HGEBLO CCOC(=O)c1ccn(-c2nc(C)nc3c2cnn3-c2ccccc2)c1/[NH+]=C/N(C)C ZINC000101456088 559146983 /nfs/dbraw/zinc/14/69/83/559146983.db2.gz BDLBPDRVJQLLDF-OEAKJJBVSA-N 1 2 417.473 3.313 40 30 HGEBLO CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000032502992 519905432 /nfs/dbraw/zinc/90/54/32/519905432.db2.gz PXBZQXAWWJYANV-ZYGCFWSJSA-N 1 2 423.604 3.324 40 30 HGEBLO CCOC(=O)c1c(/N=C\c2cc([N+](=O)[O-])cc(OC)c2O)sc2c1CC[N@H+](C)C2 ZINC000033352337 521375727 /nfs/dbraw/zinc/37/57/27/521375727.db2.gz WDWARICSDFMDCS-UKWGHVSLSA-N 1 2 419.459 3.286 40 30 HGEBLO CCOC(=O)c1c(/N=C\c2cc([N+](=O)[O-])cc(OC)c2O)sc2c1CC[N@@H+](C)C2 ZINC000033352337 521375737 /nfs/dbraw/zinc/37/57/37/521375737.db2.gz WDWARICSDFMDCS-UKWGHVSLSA-N 1 2 419.459 3.286 40 30 HGEBLO N#CCCN(CCC[NH+]1CCOCC1)C(=S)Nc1cccc(C(F)(F)F)c1 ZINC000006511556 557705955 /nfs/dbraw/zinc/70/59/55/557705955.db2.gz PGGKZPUOBPAFOM-UHFFFAOYSA-N 1 2 400.470 3.340 40 30 HGEBLO N#CCN1c2ccc(Br)cc2[C@]2([NH2+]CCc3c4ccccc4[nH]c32)C1=O ZINC000013635312 558553819 /nfs/dbraw/zinc/55/38/19/558553819.db2.gz DJVLUMOGKPKQOQ-HXUWFJFHSA-N 1 2 407.271 3.190 40 30 HGEBLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(F)cc21 ZINC000261365901 568819756 /nfs/dbraw/zinc/81/97/56/568819756.db2.gz WCFQVFPYXMSLGM-NRFANRHFSA-O 1 2 424.481 3.247 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(OC)c1 ZINC000261366073 569059257 /nfs/dbraw/zinc/05/92/57/569059257.db2.gz XFSUXLQHIVQBJT-NRFANRHFSA-O 1 2 421.502 3.337 40 30 HGEBLO CN(C)c1ncc(C[N@@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)cn1 ZINC000585294492 568746496 /nfs/dbraw/zinc/74/64/96/568746496.db2.gz GWFXUVNHWBNZLK-QGZVFWFLSA-N 1 2 406.519 3.346 40 30 HGEBLO CN(C)c1ncc(C[N@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)cn1 ZINC000585294492 568746497 /nfs/dbraw/zinc/74/64/97/568746497.db2.gz GWFXUVNHWBNZLK-QGZVFWFLSA-N 1 2 406.519 3.346 40 30 HGEBLO CCN(CC)c1ccc(C=[NH+]Nc2ccc(S(=O)(=O)N(CC)CC)cn2)cc1 ZINC000006569940 569027289 /nfs/dbraw/zinc/02/72/89/569027289.db2.gz UNNSLOMGFJUGHD-PXLXIMEGSA-N 1 2 403.552 3.404 40 30 HGEBLO COCCOc1ccnc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccc(C#N)cc3)n2)c1 ZINC000035425058 291237474 /nfs/dbraw/zinc/23/74/74/291237474.db2.gz JQGOWKCQXRMQFI-FQEVSTJZSA-N 1 2 405.458 3.366 40 30 biogenic,in-vitro HGEBLO COCCOc1ccnc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccc(C#N)cc3)n2)c1 ZINC000035425058 291237475 /nfs/dbraw/zinc/23/74/75/291237475.db2.gz JQGOWKCQXRMQFI-FQEVSTJZSA-N 1 2 405.458 3.366 40 30 biogenic,in-vitro HGEBLO COc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)Nc4cccc(C#N)c4)C[N@@H+]3C)n2)cc1 ZINC000012529928 291239451 /nfs/dbraw/zinc/23/94/51/291239451.db2.gz NIWLNFPYTZVVFF-HKUYNNGSSA-N 1 2 418.457 3.184 40 30 biogenic,in-vitro HGEBLO COc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)Nc4cccc(C#N)c4)C[N@H+]3C)n2)cc1 ZINC000012529928 291239452 /nfs/dbraw/zinc/23/94/52/291239452.db2.gz NIWLNFPYTZVVFF-HKUYNNGSSA-N 1 2 418.457 3.184 40 30 biogenic,in-vitro HGEBLO CCOC(=O)c1n[nH]cc1C[N@@H+]1CCC[C@@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585294437 568746153 /nfs/dbraw/zinc/74/61/53/568746153.db2.gz FKLJHWWMBMUBNJ-LJQANCHMSA-N 1 2 417.473 3.329 40 30 HGEBLO CCOC(=O)c1n[nH]cc1C[N@H+]1CCC[C@@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585294437 568746155 /nfs/dbraw/zinc/74/61/55/568746155.db2.gz FKLJHWWMBMUBNJ-LJQANCHMSA-N 1 2 417.473 3.329 40 30 HGEBLO CSc1ncc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)cn1 ZINC000585294064 571310381 /nfs/dbraw/zinc/31/03/81/571310381.db2.gz NHBASBOWEYNXGU-MRXNPFEDSA-N 1 2 409.544 4.002 40 30 HGEBLO CSc1ncc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)cn1 ZINC000585294064 571310382 /nfs/dbraw/zinc/31/03/82/571310382.db2.gz NHBASBOWEYNXGU-MRXNPFEDSA-N 1 2 409.544 4.002 40 30 HGEBLO C[N@@H+]1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(Cc2ccccc2)no1 ZINC000020464261 575366331 /nfs/dbraw/zinc/36/63/31/575366331.db2.gz MXFVFGKNWRMMTB-OALUTQOASA-N 1 2 402.458 3.099 40 30 biogenic,in-vitro HGEBLO C[N@H+]1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(Cc2ccccc2)no1 ZINC000020464261 575366335 /nfs/dbraw/zinc/36/63/35/575366335.db2.gz MXFVFGKNWRMMTB-OALUTQOASA-N 1 2 402.458 3.099 40 30 biogenic,in-vitro HGEBLO C[NH+](C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408739850 557805620 /nfs/dbraw/zinc/80/56/20/557805620.db2.gz AYEVIXKMYBFIBW-XYHOIZSOSA-N 1 2 400.891 3.172 40 30 HGEBLO COCc1nnc(NC(=O)C[N@@H+]2CCC[C@@H](c3nc4ccccc4n3C)C2)s1 ZINC000019716059 558977577 /nfs/dbraw/zinc/97/75/77/558977577.db2.gz HRNQFEHQTMWLCB-CYBMUJFWSA-N 1 2 400.508 3.039 40 30 HGEBLO COCc1nnc(NC(=O)C[N@H+]2CCC[C@@H](c3nc4ccccc4n3C)C2)s1 ZINC000019716059 558977579 /nfs/dbraw/zinc/97/75/79/558977579.db2.gz HRNQFEHQTMWLCB-CYBMUJFWSA-N 1 2 400.508 3.039 40 30 HGEBLO COCCOc1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccc(C#N)cc3)n2)cn1 ZINC000035425393 291237069 /nfs/dbraw/zinc/23/70/69/291237069.db2.gz CKQPUKAVDNOZJX-IBGZPJMESA-N 1 2 405.458 3.366 40 30 biogenic,in-vitro HGEBLO COCCOc1ccc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccc(C#N)cc3)n2)cn1 ZINC000035425393 291237071 /nfs/dbraw/zinc/23/70/71/291237071.db2.gz CKQPUKAVDNOZJX-IBGZPJMESA-N 1 2 405.458 3.366 40 30 biogenic,in-vitro HGEBLO C=CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OCC ZINC000408567110 557465391 /nfs/dbraw/zinc/46/53/91/557465391.db2.gz GNECAYDVHLFPLI-IOVBKTKQSA-N 1 2 423.469 3.218 40 30 HGEBLO C=CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OCC ZINC000408567110 557465395 /nfs/dbraw/zinc/46/53/95/557465395.db2.gz GNECAYDVHLFPLI-IOVBKTKQSA-N 1 2 423.469 3.218 40 30 HGEBLO COCc1nnc(NC(=O)C[N@@H+]2CCC[C@H](c3nc4ccccc4n3C)C2)s1 ZINC000019716060 558977540 /nfs/dbraw/zinc/97/75/40/558977540.db2.gz HRNQFEHQTMWLCB-ZDUSSCGKSA-N 1 2 400.508 3.039 40 30 HGEBLO COCc1nnc(NC(=O)C[N@H+]2CCC[C@H](c3nc4ccccc4n3C)C2)s1 ZINC000019716060 558977541 /nfs/dbraw/zinc/97/75/41/558977541.db2.gz HRNQFEHQTMWLCB-ZDUSSCGKSA-N 1 2 400.508 3.039 40 30 HGEBLO CN(C)c1ncc(C[N@@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)cn1 ZINC000585294491 568747197 /nfs/dbraw/zinc/74/71/97/568747197.db2.gz GWFXUVNHWBNZLK-KRWDZBQOSA-N 1 2 406.519 3.346 40 30 HGEBLO CN(C)c1ncc(C[N@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)cn1 ZINC000585294491 568747199 /nfs/dbraw/zinc/74/71/99/568747199.db2.gz GWFXUVNHWBNZLK-KRWDZBQOSA-N 1 2 406.519 3.346 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(OC)c1 ZINC000261366074 569413812 /nfs/dbraw/zinc/41/38/12/569413812.db2.gz XFSUXLQHIVQBJT-OAQYLSRUSA-O 1 2 421.502 3.337 40 30 HGEBLO C=CCOc1ccc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1 ZINC000261362831 569413617 /nfs/dbraw/zinc/41/36/17/569413617.db2.gz MPELCOJVMKYIDO-OAQYLSRUSA-O 1 2 421.502 3.337 40 30 HGEBLO CCCCc1[nH]c(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c[nH+]1 ZINC000585294808 571306911 /nfs/dbraw/zinc/30/69/11/571306911.db2.gz VCTWVNWRRZEPHQ-HXUWFJFHSA-N 1 2 402.506 3.890 40 30 HGEBLO CCCCc1[nH]cc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)[nH+]1 ZINC000585294808 571306913 /nfs/dbraw/zinc/30/69/13/571306913.db2.gz VCTWVNWRRZEPHQ-HXUWFJFHSA-N 1 2 402.506 3.890 40 30 HGEBLO Cc1cc(C)nc(N=C(NCCc2c[nH]c[nH+]2)NC(=O)C=Cc2ccc(Cl)cc2)n1 ZINC000014729860 558665099 /nfs/dbraw/zinc/66/50/99/558665099.db2.gz ZERAWODJCRTAHB-VMPITWQZSA-N 1 2 423.908 3.310 40 30 HGEBLO Cc1cc(C)nc(N=C(NCCc2c[nH+]c[nH]2)NC(=O)C=Cc2ccc(Cl)cc2)n1 ZINC000014729860 558665101 /nfs/dbraw/zinc/66/51/01/558665101.db2.gz ZERAWODJCRTAHB-VMPITWQZSA-N 1 2 423.908 3.310 40 30 HGEBLO N#Cc1ccc(-c2ccc(C[N@H+]3CCc4c(=O)[nH]c(N5CCCCC5)nc4C3)o2)cc1 ZINC000013566340 558843593 /nfs/dbraw/zinc/84/35/93/558843593.db2.gz GXOQELLSYBDQMX-UHFFFAOYSA-N 1 2 415.497 3.450 40 30 HGEBLO N#Cc1ccc(-c2ccc(C[N@@H+]3CCc4c(=O)[nH]c(N5CCCCC5)nc4C3)o2)cc1 ZINC000013566340 558843597 /nfs/dbraw/zinc/84/35/97/558843597.db2.gz GXOQELLSYBDQMX-UHFFFAOYSA-N 1 2 415.497 3.450 40 30 HGEBLO CCNC(=S)[NH+]=C(NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1 ZINC000014730321 560849162 /nfs/dbraw/zinc/84/91/62/560849162.db2.gz XGYQRXSYOHFVME-UHFFFAOYSA-N 1 2 413.526 3.208 40 30 HGEBLO CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000032503066 523822209 /nfs/dbraw/zinc/82/22/09/523822209.db2.gz VQXQVCHGBMOPKE-YYWYVRDCSA-N 1 2 423.604 3.180 40 30 HGEBLO NC(=[NH+]O[C@@]1(c2ccccc2)OC(=O)C(O)=C1C(=O)c1ccccc1)c1ccccc1 ZINC000005545349 557660494 /nfs/dbraw/zinc/66/04/94/557660494.db2.gz AUBLNSUKFIHIEG-XMMPIXPASA-N 1 2 414.417 3.428 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)cc1 ZINC000261363319 569413562 /nfs/dbraw/zinc/41/35/62/569413562.db2.gz GUHSHWKDXNYZML-OAQYLSRUSA-O 1 2 421.502 3.337 40 30 HGEBLO Cc1nc2sccn2c1C[N@@H+]1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294977 571309922 /nfs/dbraw/zinc/30/99/22/571309922.db2.gz XDKZVSDZBZJKSQ-GOSISDBHSA-N 1 2 416.514 3.842 40 30 HGEBLO Cc1nc2sccn2c1C[N@H+]1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294977 571309923 /nfs/dbraw/zinc/30/99/23/571309923.db2.gz XDKZVSDZBZJKSQ-GOSISDBHSA-N 1 2 416.514 3.842 40 30 HGEBLO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccccc4)n3)sc2C1 ZINC000408581137 569385979 /nfs/dbraw/zinc/38/59/79/569385979.db2.gz GLWWMDBPQYAWFM-UHFFFAOYSA-N 1 2 410.528 3.124 40 30 HGEBLO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccccc4)n3)sc2C1 ZINC000408581137 569385980 /nfs/dbraw/zinc/38/59/80/569385980.db2.gz GLWWMDBPQYAWFM-UHFFFAOYSA-N 1 2 410.528 3.124 40 30 HGEBLO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccccc4)n[nH]3)sc2C1 ZINC000408581137 569385981 /nfs/dbraw/zinc/38/59/81/569385981.db2.gz GLWWMDBPQYAWFM-UHFFFAOYSA-N 1 2 410.528 3.124 40 30 HGEBLO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccccc4)n[nH]3)sc2C1 ZINC000408581137 569385982 /nfs/dbraw/zinc/38/59/82/569385982.db2.gz GLWWMDBPQYAWFM-UHFFFAOYSA-N 1 2 410.528 3.124 40 30 HGEBLO CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000032503063 523820716 /nfs/dbraw/zinc/82/07/16/523820716.db2.gz VQXQVCHGBMOPKE-KBZLESHBSA-N 1 2 423.604 3.180 40 30 HGEBLO O=C(NCCCN1CCCC1=O)c1ccc(-n2cc[nH+]c2)c(C#Cc2ccccc2)c1 ZINC000072342944 568920334 /nfs/dbraw/zinc/92/03/34/568920334.db2.gz IJBZFLNIVPNZDX-UHFFFAOYSA-N 1 2 412.493 3.014 40 30 HGEBLO Cc1nc2cc([C@@H]3CC[N@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)[nH]n2c(=O)c1C ZINC000012746078 568996321 /nfs/dbraw/zinc/99/63/21/568996321.db2.gz UYBVGZOEFMFPSG-HXUWFJFHSA-N 1 2 404.514 3.164 40 30 HGEBLO Cc1nc2cc([C@@H]3CC[N@@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)[nH]n2c(=O)c1C ZINC000012746078 568996323 /nfs/dbraw/zinc/99/63/23/568996323.db2.gz UYBVGZOEFMFPSG-HXUWFJFHSA-N 1 2 404.514 3.164 40 30 HGEBLO CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000032502987 519904637 /nfs/dbraw/zinc/90/46/37/519904637.db2.gz PXBZQXAWWJYANV-JDGZLABWSA-N 1 2 423.604 3.324 40 30 HGEBLO COCC/[NH+]=C1\Sc2nc3cc4c(cc3cc2CN1C[C@H]1CCCO1)OCO4 ZINC000015961576 560857773 /nfs/dbraw/zinc/85/77/73/560857773.db2.gz QZAYYUPNHSESJP-MSVBSMQLSA-N 1 2 401.488 3.053 40 30 HGEBLO CCCCc1[nH]c(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c[nH+]1 ZINC000585294801 571306896 /nfs/dbraw/zinc/30/68/96/571306896.db2.gz VCTWVNWRRZEPHQ-FQEVSTJZSA-N 1 2 402.506 3.890 40 30 HGEBLO CCCCc1[nH]cc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)[nH+]1 ZINC000585294801 571306897 /nfs/dbraw/zinc/30/68/97/571306897.db2.gz VCTWVNWRRZEPHQ-FQEVSTJZSA-N 1 2 402.506 3.890 40 30 HGEBLO CCOC(=O)c1n[nH]cc1C[N@@H+]1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585294433 568746452 /nfs/dbraw/zinc/74/64/52/568746452.db2.gz FKLJHWWMBMUBNJ-IBGZPJMESA-N 1 2 417.473 3.329 40 30 HGEBLO CCOC(=O)c1n[nH]cc1C[N@H+]1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585294433 568746453 /nfs/dbraw/zinc/74/64/53/568746453.db2.gz FKLJHWWMBMUBNJ-IBGZPJMESA-N 1 2 417.473 3.329 40 30 HGEBLO CCc1cc(=O)n2[nH]c([C@H]3CC[N@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)cc2n1 ZINC000012276584 568994326 /nfs/dbraw/zinc/99/43/26/568994326.db2.gz JYTHVUSBAADDCI-IBGZPJMESA-N 1 2 404.514 3.109 40 30 HGEBLO CCc1cc(=O)n2[nH]c([C@H]3CC[N@@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)cc2n1 ZINC000012276584 568994328 /nfs/dbraw/zinc/99/43/28/568994328.db2.gz JYTHVUSBAADDCI-IBGZPJMESA-N 1 2 404.514 3.109 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1OC ZINC000261364404 569413736 /nfs/dbraw/zinc/41/37/36/569413736.db2.gz LGLYVAWTBPLIKR-OAQYLSRUSA-O 1 2 421.502 3.337 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccccn1 ZINC000261365917 569413779 /nfs/dbraw/zinc/41/37/79/569413779.db2.gz WFBLIKBMCWZDKJ-HXUWFJFHSA-O 1 2 406.491 3.113 40 30 HGEBLO COCCN1CCC[C@]2(C[N@H+](Cc3c[nH]c4ccc(C#N)cc34)CC(F)(F)C2)C1=O ZINC000306129777 569386166 /nfs/dbraw/zinc/38/61/66/569386166.db2.gz IMPYDFBDXANNMU-NRFANRHFSA-N 1 2 416.472 3.136 40 30 HGEBLO COCCN1CCC[C@]2(C[N@@H+](Cc3c[nH]c4ccc(C#N)cc34)CC(F)(F)C2)C1=O ZINC000306129777 569386167 /nfs/dbraw/zinc/38/61/67/569386167.db2.gz IMPYDFBDXANNMU-NRFANRHFSA-N 1 2 416.472 3.136 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(F)cc1 ZINC000261363726 569413489 /nfs/dbraw/zinc/41/34/89/569413489.db2.gz HWDIFQXWPVUSGE-HXUWFJFHSA-O 1 2 409.466 3.467 40 30 HGEBLO COCc1ccc(C[N@@H+]2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294468 571307700 /nfs/dbraw/zinc/30/77/00/571307700.db2.gz RSLXYTKJBVHOTG-OAQYLSRUSA-N 1 2 404.474 3.953 40 30 HGEBLO COCc1ccc(C[N@H+]2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294468 571307701 /nfs/dbraw/zinc/30/77/01/571307701.db2.gz RSLXYTKJBVHOTG-OAQYLSRUSA-N 1 2 404.474 3.953 40 30 HGEBLO CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000054332130 521898916 /nfs/dbraw/zinc/89/89/16/521898916.db2.gz VQXQVCHGBMOPKE-KBZGJKAJSA-N 1 2 423.604 3.180 40 30 HGEBLO N#CCN1c2ccc(Br)cc2[C@@]2([NH2+]CCc3c4ccccc4[nH]c32)C1=O ZINC000013635314 558553862 /nfs/dbraw/zinc/55/38/62/558553862.db2.gz DJVLUMOGKPKQOQ-FQEVSTJZSA-N 1 2 407.271 3.190 40 30 HGEBLO C#CCN1c2ccc(Br)cc2[C@@]2([NH2+]CCc3c4ccccc4[nH]c32)C1=O ZINC000013635307 569000489 /nfs/dbraw/zinc/00/04/89/569000489.db2.gz DYXLSWKUIRPJQL-NRFANRHFSA-N 1 2 406.283 3.300 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(C)n1 ZINC000261365829 569413697 /nfs/dbraw/zinc/41/36/97/569413697.db2.gz VOCZREOEXKCIGI-HXUWFJFHSA-O 1 2 406.491 3.032 40 30 HGEBLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000261365902 569413699 /nfs/dbraw/zinc/41/36/99/569413699.db2.gz WCFQVFPYXMSLGM-OAQYLSRUSA-O 1 2 424.481 3.247 40 30 HGEBLO CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000032503065 521899299 /nfs/dbraw/zinc/89/92/99/521899299.db2.gz VQXQVCHGBMOPKE-BAHNNNCDSA-N 1 2 423.604 3.180 40 30 HGEBLO CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000054332132 523821954 /nfs/dbraw/zinc/82/19/54/523821954.db2.gz VQXQVCHGBMOPKE-LNPAZXIISA-N 1 2 423.604 3.180 40 30 HGEBLO N#CC1C(=O)NC(Nc2ccc(Cl)cc2)=NC12CC[NH+](Cc1ccccc1)CC2 ZINC000020673373 526498729 /nfs/dbraw/zinc/49/87/29/526498729.db2.gz XEBXIOUBMFXVSH-LJQANCHMSA-N 1 2 407.905 3.412 40 30 HGEBLO C=CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408570019 557467055 /nfs/dbraw/zinc/46/70/55/557467055.db2.gz YAYUSNMVHZDALJ-ZHUQFMPJSA-N 1 2 413.861 3.473 40 30 HGEBLO C=CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408570019 557467059 /nfs/dbraw/zinc/46/70/59/557467059.db2.gz YAYUSNMVHZDALJ-ZHUQFMPJSA-N 1 2 413.861 3.473 40 30 HGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301250 559144596 /nfs/dbraw/zinc/14/45/96/559144596.db2.gz NINCPPZJUMRLQS-JROKQLJMSA-N 1 2 423.604 3.180 40 30 HGEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000012116464 568993786 /nfs/dbraw/zinc/99/37/86/568993786.db2.gz SJDVXEZTRHBFCE-UHFFFAOYSA-N 1 2 418.497 3.484 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(O)c(OCC)c1 ZINC000261364220 569413538 /nfs/dbraw/zinc/41/35/38/569413538.db2.gz KBHUQNDCKLTERX-IBGZPJMESA-O 1 2 409.491 3.492 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1F ZINC000261364270 569413717 /nfs/dbraw/zinc/41/37/17/569413717.db2.gz KHQPXVIANYEVQB-FQEVSTJZSA-O 1 2 409.466 3.467 40 30 HGEBLO CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000032502989 519905401 /nfs/dbraw/zinc/90/54/01/519905401.db2.gz PXBZQXAWWJYANV-XJUSPUEMSA-N 1 2 423.604 3.324 40 30 HGEBLO C=CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OCC ZINC000408567113 557465293 /nfs/dbraw/zinc/46/52/93/557465293.db2.gz GNECAYDVHLFPLI-PCUYSCTGSA-N 1 2 423.469 3.218 40 30 HGEBLO C=CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OCC ZINC000408567113 557465297 /nfs/dbraw/zinc/46/52/97/557465297.db2.gz GNECAYDVHLFPLI-PCUYSCTGSA-N 1 2 423.469 3.218 40 30 HGEBLO C[NH+](C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408739846 557805741 /nfs/dbraw/zinc/80/57/41/557805741.db2.gz AYEVIXKMYBFIBW-BTZNOAQDSA-N 1 2 400.891 3.172 40 30 HGEBLO N#Cc1cccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccc(N4CCOCC4)nc3)no2)c1 ZINC000035425273 560080369 /nfs/dbraw/zinc/08/03/69/560080369.db2.gz MBSHXXODJGMEPH-FQEVSTJZSA-N 1 2 416.485 3.177 40 30 biogenic,in-vitro HGEBLO N#Cc1cccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccc(N4CCOCC4)nc3)no2)c1 ZINC000035425273 560080371 /nfs/dbraw/zinc/08/03/71/560080371.db2.gz MBSHXXODJGMEPH-FQEVSTJZSA-N 1 2 416.485 3.177 40 30 biogenic,in-vitro HGEBLO Cc1cc(C)nc(N=C(NCCc2c[nH]c[nH+]2)NC(=O)c2cccc3ccccc32)n1 ZINC000017089571 560864442 /nfs/dbraw/zinc/86/44/42/560864442.db2.gz VEVKBLUFCSMSRF-UHFFFAOYSA-N 1 2 413.485 3.410 40 30 HGEBLO Cc1cc(C)nc(N=C(NCCc2c[nH+]c[nH]2)NC(=O)c2cccc3ccccc32)n1 ZINC000017089571 560864444 /nfs/dbraw/zinc/86/44/44/560864444.db2.gz VEVKBLUFCSMSRF-UHFFFAOYSA-N 1 2 413.485 3.410 40 30 HGEBLO C[N@H+](CC(=O)Nc1nnc(C(C)(C)C)s1)Cc1ccccc1N1CCOCC1 ZINC000019715425 558976472 /nfs/dbraw/zinc/97/64/72/558976472.db2.gz IPZHIVVBTXLVIT-UHFFFAOYSA-N 1 2 403.552 3.392 40 30 HGEBLO C[N@@H+](CC(=O)Nc1nnc(C(C)(C)C)s1)Cc1ccccc1N1CCOCC1 ZINC000019715425 558976473 /nfs/dbraw/zinc/97/64/73/558976473.db2.gz IPZHIVVBTXLVIT-UHFFFAOYSA-N 1 2 403.552 3.392 40 30 HGEBLO C[NH+](C)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000408538265 557346051 /nfs/dbraw/zinc/34/60/51/557346051.db2.gz ZSFSFSMAOANTJX-MRXNPFEDSA-N 1 2 418.375 3.373 40 30 HGEBLO Cc1nc2cc([C@H]3CC[N@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)[nH]n2c(=O)c1C ZINC000012746106 568996479 /nfs/dbraw/zinc/99/64/79/568996479.db2.gz UYBVGZOEFMFPSG-FQEVSTJZSA-N 1 2 404.514 3.164 40 30 HGEBLO Cc1nc2cc([C@H]3CC[N@@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)[nH]n2c(=O)c1C ZINC000012746106 568996480 /nfs/dbraw/zinc/99/64/80/568996480.db2.gz UYBVGZOEFMFPSG-FQEVSTJZSA-N 1 2 404.514 3.164 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1F ZINC000261364271 569413749 /nfs/dbraw/zinc/41/37/49/569413749.db2.gz KHQPXVIANYEVQB-HXUWFJFHSA-O 1 2 409.466 3.467 40 30 HGEBLO C[NH+](C)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000408538264 557346167 /nfs/dbraw/zinc/34/61/67/557346167.db2.gz ZSFSFSMAOANTJX-INIZCTEOSA-N 1 2 418.375 3.373 40 30 HGEBLO C=CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408570018 557467090 /nfs/dbraw/zinc/46/70/90/557467090.db2.gz YAYUSNMVHZDALJ-YEAIFNLESA-N 1 2 413.861 3.473 40 30 HGEBLO C=CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl ZINC000408570018 557467094 /nfs/dbraw/zinc/46/70/94/557467094.db2.gz YAYUSNMVHZDALJ-YEAIFNLESA-N 1 2 413.861 3.473 40 30 HGEBLO C=CCOc1ccccc1[C@H]1C(C(=O)Nc2ccc(OC)cc2)=C(C)[NH+]=C2N=CNN21 ZINC000408704413 557729886 /nfs/dbraw/zinc/72/98/86/557729886.db2.gz NBRBDPRAUFCGCA-NRFANRHFSA-N 1 2 417.469 3.432 40 30 HGEBLO Cc1ccc(NC(=S)N=C(NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)cc1 ZINC000018083621 558830873 /nfs/dbraw/zinc/83/08/73/558830873.db2.gz DZVPQHXSTRNHEO-UHFFFAOYSA-N 1 2 408.535 3.122 40 30 HGEBLO Cc1ccc(NC(=S)N=C(NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)cc1 ZINC000018083621 558830875 /nfs/dbraw/zinc/83/08/75/558830875.db2.gz DZVPQHXSTRNHEO-UHFFFAOYSA-N 1 2 408.535 3.122 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(C)n1 ZINC000261365828 569059270 /nfs/dbraw/zinc/05/92/70/569059270.db2.gz VOCZREOEXKCIGI-FQEVSTJZSA-O 1 2 406.491 3.032 40 30 HGEBLO COCCN1CCC[C@@]2(C[N@H+](Cc3c[nH]c4ccc(C#N)cc34)CC(F)(F)C2)C1=O ZINC000306129778 569386107 /nfs/dbraw/zinc/38/61/07/569386107.db2.gz IMPYDFBDXANNMU-OAQYLSRUSA-N 1 2 416.472 3.136 40 30 HGEBLO COCCN1CCC[C@@]2(C[N@@H+](Cc3c[nH]c4ccc(C#N)cc34)CC(F)(F)C2)C1=O ZINC000306129778 569386108 /nfs/dbraw/zinc/38/61/08/569386108.db2.gz IMPYDFBDXANNMU-OAQYLSRUSA-N 1 2 416.472 3.136 40 30 HGEBLO N#CC1C(=O)NC(Nc2ccc(Cl)cc2)=NC12CC[NH+](Cc1ccccc1)CC2 ZINC000020673376 526511220 /nfs/dbraw/zinc/51/12/20/526511220.db2.gz XEBXIOUBMFXVSH-IBGZPJMESA-N 1 2 407.905 3.412 40 30 HGEBLO C=CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OCC ZINC000408567116 557465323 /nfs/dbraw/zinc/46/53/23/557465323.db2.gz GNECAYDVHLFPLI-XWFPCGQCSA-N 1 2 423.469 3.218 40 30 HGEBLO C=CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OCC ZINC000408567116 557465326 /nfs/dbraw/zinc/46/53/26/557465326.db2.gz GNECAYDVHLFPLI-XWFPCGQCSA-N 1 2 423.469 3.218 40 30 HGEBLO CC(=CC(=O)Nc1ccc([N+](=O)[O-])cc1)[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000073352082 558986340 /nfs/dbraw/zinc/98/63/40/558986340.db2.gz UIENFXXWEZOEPP-VCHYOVAHSA-N 1 2 402.323 3.228 40 30 HGEBLO CCOc1cc([N+](=O)[O-])cc(/C=N\c2sc3c(c2C(=O)OC)CC[N@@H+](C)C3)c1O ZINC000100763535 560726246 /nfs/dbraw/zinc/72/62/46/560726246.db2.gz VBVIIJNKNVJMMR-UKWGHVSLSA-N 1 2 419.459 3.286 40 30 HGEBLO CCOc1cc([N+](=O)[O-])cc(/C=N\c2sc3c(c2C(=O)OC)CC[N@H+](C)C3)c1O ZINC000100763535 560726248 /nfs/dbraw/zinc/72/62/48/560726248.db2.gz VBVIIJNKNVJMMR-UKWGHVSLSA-N 1 2 419.459 3.286 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000261363912 568457951 /nfs/dbraw/zinc/45/79/51/568457951.db2.gz ILAPMLVPMDAMGO-FQEVSTJZSA-O 1 2 424.893 3.147 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OCC)c1 ZINC000261364221 569059259 /nfs/dbraw/zinc/05/92/59/569059259.db2.gz KBHUQNDCKLTERX-LJQANCHMSA-O 1 2 409.491 3.492 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)cc1 ZINC000261363318 569413497 /nfs/dbraw/zinc/41/34/97/569413497.db2.gz GUHSHWKDXNYZML-NRFANRHFSA-O 1 2 421.502 3.337 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(F)cc1 ZINC000261363725 569413558 /nfs/dbraw/zinc/41/35/58/569413558.db2.gz HWDIFQXWPVUSGE-FQEVSTJZSA-O 1 2 409.466 3.467 40 30 HGEBLO C=CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccc(OC)cc2)=C(C)[NH+]=C2N=CNN21 ZINC000408704414 557729854 /nfs/dbraw/zinc/72/98/54/557729854.db2.gz NBRBDPRAUFCGCA-OAQYLSRUSA-N 1 2 417.469 3.432 40 30 HGEBLO CCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(C#N)(c4ccccc4)CC3)C2=O)cc1 ZINC000100191352 559131695 /nfs/dbraw/zinc/13/16/95/559131695.db2.gz UFSIXBAFNSJQEQ-NRFANRHFSA-N 1 2 403.482 3.275 40 30 HGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301248 559144564 /nfs/dbraw/zinc/14/45/64/559144564.db2.gz NINCPPZJUMRLQS-SFEXGQDGSA-N 1 2 423.604 3.180 40 30 HGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301416 559144589 /nfs/dbraw/zinc/14/45/89/559144589.db2.gz PMRRWQZGQQSGOI-XJUSPUEMSA-N 1 2 423.604 3.180 40 30 HGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301413 559144610 /nfs/dbraw/zinc/14/46/10/559144610.db2.gz PMRRWQZGQQSGOI-ZYGCFWSJSA-N 1 2 423.604 3.180 40 30 HGEBLO C=CCOc1c(C[N@@H+]2CCC[C@H](c3ncccc3S(C)(=O)=O)C2)cccc1OC ZINC000072394279 568920222 /nfs/dbraw/zinc/92/02/22/568920222.db2.gz VSYAEEHHZYMZDM-KRWDZBQOSA-N 1 2 416.543 3.438 40 30 HGEBLO C=CCOc1c(C[N@H+]2CCC[C@H](c3ncccc3S(C)(=O)=O)C2)cccc1OC ZINC000072394279 568920225 /nfs/dbraw/zinc/92/02/25/568920225.db2.gz VSYAEEHHZYMZDM-KRWDZBQOSA-N 1 2 416.543 3.438 40 30 HGEBLO C=CCOc1c(C[N@@H+]2CCC[C@@H](c3ncccc3S(C)(=O)=O)C2)cccc1OC ZINC000072394280 568920456 /nfs/dbraw/zinc/92/04/56/568920456.db2.gz VSYAEEHHZYMZDM-QGZVFWFLSA-N 1 2 416.543 3.438 40 30 HGEBLO C=CCOc1c(C[N@H+]2CCC[C@@H](c3ncccc3S(C)(=O)=O)C2)cccc1OC ZINC000072394280 568920457 /nfs/dbraw/zinc/92/04/57/568920457.db2.gz VSYAEEHHZYMZDM-QGZVFWFLSA-N 1 2 416.543 3.438 40 30 HGEBLO CCc1cc(=O)n2[nH]c([C@@H]3CC[N@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)cc2n1 ZINC000012276583 568994236 /nfs/dbraw/zinc/99/42/36/568994236.db2.gz JYTHVUSBAADDCI-LJQANCHMSA-N 1 2 404.514 3.109 40 30 HGEBLO CCc1cc(=O)n2[nH]c([C@@H]3CC[N@@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)cc2n1 ZINC000012276583 568994238 /nfs/dbraw/zinc/99/42/38/568994238.db2.gz JYTHVUSBAADDCI-LJQANCHMSA-N 1 2 404.514 3.109 40 30 HGEBLO CCc1c(C)nc2cc([C@@H]3CC[N@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)[nH]n2c1=O ZINC000012276384 568994284 /nfs/dbraw/zinc/99/42/84/568994284.db2.gz DGCASZRPZPLNPK-HXUWFJFHSA-N 1 2 418.541 3.418 40 30 HGEBLO CCc1c(C)nc2cc([C@@H]3CC[N@@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)[nH]n2c1=O ZINC000012276384 568994286 /nfs/dbraw/zinc/99/42/86/568994286.db2.gz DGCASZRPZPLNPK-HXUWFJFHSA-N 1 2 418.541 3.418 40 30 HGEBLO C=CCOc1ccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1 ZINC000261362830 569413582 /nfs/dbraw/zinc/41/35/82/569413582.db2.gz MPELCOJVMKYIDO-NRFANRHFSA-O 1 2 421.502 3.337 40 30 HGEBLO COCc1ccc(C[N@@H+]2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294466 571307612 /nfs/dbraw/zinc/30/76/12/571307612.db2.gz RSLXYTKJBVHOTG-NRFANRHFSA-N 1 2 404.474 3.953 40 30 HGEBLO COCc1ccc(C[N@H+]2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294466 571307614 /nfs/dbraw/zinc/30/76/14/571307614.db2.gz RSLXYTKJBVHOTG-NRFANRHFSA-N 1 2 404.474 3.953 40 30 HGEBLO COCCNc1ncccc1-c1noc([C@@H]2CCC[N@@H+]2Cc2cccc(C#N)c2)n1 ZINC000035424861 291237108 /nfs/dbraw/zinc/23/71/08/291237108.db2.gz JWJVBNHCBGBWCL-IBGZPJMESA-N 1 2 404.474 3.399 40 30 biogenic,in-vitro HGEBLO COCCNc1ncccc1-c1noc([C@@H]2CCC[N@H+]2Cc2cccc(C#N)c2)n1 ZINC000035424861 291237111 /nfs/dbraw/zinc/23/71/11/291237111.db2.gz JWJVBNHCBGBWCL-IBGZPJMESA-N 1 2 404.474 3.399 40 30 biogenic,in-vitro HGEBLO N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH]c[nH+]c3CN2Cc2cc3ccccc3o2)cc1 ZINC000015676338 291242681 /nfs/dbraw/zinc/24/26/81/291242681.db2.gz RKXLYZDWRYEBTK-QFIPXVFZSA-N 1 2 411.465 3.271 40 30 biogenic,in-vitro HGEBLO N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH+]c[nH]c3CN2Cc2cc3ccccc3o2)cc1 ZINC000015676338 291242684 /nfs/dbraw/zinc/24/26/84/291242684.db2.gz RKXLYZDWRYEBTK-QFIPXVFZSA-N 1 2 411.465 3.271 40 30 biogenic,in-vitro HGEBLO Cc1c2c(cc3c1OCN(CCC[NH+]1CCOCC1)C3)C(=O)/C(=C/c1ccccc1)O2 ZINC000094156258 525933340 /nfs/dbraw/zinc/93/33/40/525933340.db2.gz BCNNTKRYQAVRKK-HMAPJEAMSA-N 1 2 420.509 3.485 40 30 HGEBLO C=CCN(c1ccc(C(=O)NCCCn2cc[nH+]c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224377533 559229579 /nfs/dbraw/zinc/22/95/79/559229579.db2.gz RAWBDHNANRYMRI-UHFFFAOYSA-N 1 2 424.526 3.085 40 30 HGEBLO CCc1c(C)nc2cc([C@H]3CC[N@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)[nH]n2c1=O ZINC000012276385 568994068 /nfs/dbraw/zinc/99/40/68/568994068.db2.gz DGCASZRPZPLNPK-FQEVSTJZSA-N 1 2 418.541 3.418 40 30 HGEBLO CCc1c(C)nc2cc([C@H]3CC[N@@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)[nH]n2c1=O ZINC000012276385 568994070 /nfs/dbraw/zinc/99/40/70/568994070.db2.gz DGCASZRPZPLNPK-FQEVSTJZSA-N 1 2 418.541 3.418 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccccn1 ZINC000261365916 569059234 /nfs/dbraw/zinc/05/92/34/569059234.db2.gz WFBLIKBMCWZDKJ-FQEVSTJZSA-O 1 2 406.491 3.113 40 30 HGEBLO C=CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408570014 557467139 /nfs/dbraw/zinc/46/71/39/557467139.db2.gz YAYUSNMVHZDALJ-FSODHHQYSA-N 1 2 413.861 3.473 40 30 HGEBLO C=CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408570014 557467141 /nfs/dbraw/zinc/46/71/41/557467141.db2.gz YAYUSNMVHZDALJ-FSODHHQYSA-N 1 2 413.861 3.473 40 30 HGEBLO CCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(C#N)(c4ccccc4)CC3)C2=O)cc1 ZINC000020176525 558343865 /nfs/dbraw/zinc/34/38/65/558343865.db2.gz UFSIXBAFNSJQEQ-OAQYLSRUSA-N 1 2 403.482 3.275 40 30 HGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301255 559144599 /nfs/dbraw/zinc/14/45/99/559144599.db2.gz NINCPPZJUMRLQS-OOADYSHXSA-N 1 2 423.604 3.180 40 30 HGEBLO C#CCN1c2ccc(Br)cc2[C@]2([NH2+]CCc3c4ccccc4[nH]c32)C1=O ZINC000013635303 569000560 /nfs/dbraw/zinc/00/05/60/569000560.db2.gz DYXLSWKUIRPJQL-OAQYLSRUSA-N 1 2 406.283 3.300 40 30 HGEBLO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nnc(Cc4ccccc4)[nH]3)sc2C1 ZINC000408580211 569386025 /nfs/dbraw/zinc/38/60/25/569386025.db2.gz BFKHNFMGQBIXDT-UHFFFAOYSA-N 1 2 424.555 3.047 40 30 HGEBLO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nnc(Cc4ccccc4)[nH]3)sc2C1 ZINC000408580211 569386026 /nfs/dbraw/zinc/38/60/26/569386026.db2.gz BFKHNFMGQBIXDT-UHFFFAOYSA-N 1 2 424.555 3.047 40 30 HGEBLO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(Cc4ccccc4)n[nH]3)sc2C1 ZINC000408580211 569386028 /nfs/dbraw/zinc/38/60/28/569386028.db2.gz BFKHNFMGQBIXDT-UHFFFAOYSA-N 1 2 424.555 3.047 40 30 HGEBLO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(Cc4ccccc4)n[nH]3)sc2C1 ZINC000408580211 569386029 /nfs/dbraw/zinc/38/60/29/569386029.db2.gz BFKHNFMGQBIXDT-UHFFFAOYSA-N 1 2 424.555 3.047 40 30 HGEBLO Cc1nc2sccn2c1C[N@@H+]1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294978 571309933 /nfs/dbraw/zinc/30/99/33/571309933.db2.gz XDKZVSDZBZJKSQ-SFHVURJKSA-N 1 2 416.514 3.842 40 30 HGEBLO Cc1nc2sccn2c1C[N@H+]1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294978 571309934 /nfs/dbraw/zinc/30/99/34/571309934.db2.gz XDKZVSDZBZJKSQ-SFHVURJKSA-N 1 2 416.514 3.842 40 30 HGEBLO C[N@@H+]1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccc(F)cc2)no1 ZINC000012529988 291235687 /nfs/dbraw/zinc/23/56/87/291235687.db2.gz LWCPUCFPCYBHCI-ROUUACIJSA-N 1 2 406.421 3.314 40 30 biogenic,in-vitro HGEBLO C[N@H+]1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccc(F)cc2)no1 ZINC000012529988 291235690 /nfs/dbraw/zinc/23/56/90/291235690.db2.gz LWCPUCFPCYBHCI-ROUUACIJSA-N 1 2 406.421 3.314 40 30 biogenic,in-vitro HGEBLO N#Cc1ccc(Cn2c[nH+]cc2CN2CCN(c3cccc(Cl)c3)CC2=O)cc1 ZINC000001487293 132246988 /nfs/dbraw/zinc/24/69/88/132246988.db2.gz WZMXYZAFOUYBRH-UHFFFAOYSA-N 1 2 405.889 3.305 40 30 HGEBLO Cc1ccc(SC=C(O)NC(=NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)cc1 ZINC000014729878 558665028 /nfs/dbraw/zinc/66/50/28/558665028.db2.gz GIDSJUASGFRILZ-UHFFFAOYSA-N 1 2 423.546 3.044 40 30 HGEBLO Cc1nc(NC(=O)C[NH+]2CCC(Oc3ccc(F)cc3)CC2)sc1C(=O)N(C)C ZINC000019656808 558949471 /nfs/dbraw/zinc/94/94/71/558949471.db2.gz MDTVYRRQKNKVCJ-UHFFFAOYSA-N 1 2 420.510 3.424 40 30 HGEBLO CCCCCCCCn1c(C[NH+]2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000101462443 559147057 /nfs/dbraw/zinc/14/70/57/559147057.db2.gz NKVQJMIWTQNCDK-UHFFFAOYSA-N 1 2 403.571 3.026 40 30 HGEBLO COCC/[NH+]=C1\Sc2nc3cc4c(cc3cc2CN1C[C@@H]1CCCO1)OCO4 ZINC000015961574 560857709 /nfs/dbraw/zinc/85/77/09/560857709.db2.gz QZAYYUPNHSESJP-ANNUQZOISA-N 1 2 401.488 3.053 40 30 HGEBLO Cn1cccc1/C=C1\SC(=Nc2ccccc2)N(CCC[NH+]2CCOCC2)C1=O ZINC000409101511 560677174 /nfs/dbraw/zinc/67/71/74/560677174.db2.gz YQFIRXRNCFYELC-UYYVUTJPSA-N 1 2 410.543 3.351 40 30 HGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301245 559144602 /nfs/dbraw/zinc/14/46/02/559144602.db2.gz NINCPPZJUMRLQS-GFGLJSBJSA-N 1 2 423.604 3.180 40 30 HGEBLO Cc1cccc(NC(=O)C[NH+]2CCC(NC(=O)Nc3ccc(C#N)cc3)CC2)c1C ZINC000004908658 560618025 /nfs/dbraw/zinc/61/80/25/560618025.db2.gz CFQWSOISKHMVMB-UHFFFAOYSA-N 1 2 405.502 3.400 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000261363913 569413629 /nfs/dbraw/zinc/41/36/29/569413629.db2.gz ILAPMLVPMDAMGO-HXUWFJFHSA-O 1 2 424.893 3.147 40 30 HGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1OC ZINC000261364403 569413769 /nfs/dbraw/zinc/41/37/69/569413769.db2.gz LGLYVAWTBPLIKR-NRFANRHFSA-O 1 2 421.502 3.337 40 30 HGEBLO