smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(NC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000032779410 526656533 /nfs/dbraw/zinc/65/65/33/526656533.db2.gz OJNBRCQAZFNSBD-UHFFFAOYSA-N 0 3 411.509 4.524 50 30 HJEAHN N#Cc1cc(CN2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)c[nH]1 ZINC000095512407 568635034 /nfs/dbraw/zinc/63/50/34/568635034.db2.gz ROYVLQITXRAYRQ-FQEVSTJZSA-N 0 3 402.473 4.543 50 30 HJEAHN CC(C)(O)C#Cc1ccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)s1 ZINC000014965497 569004147 /nfs/dbraw/zinc/00/41/47/569004147.db2.gz FTLICGVGGVFFLZ-JOCHJYFZSA-N 0 3 419.594 4.860 50 30 HJEAHN Cc1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCCCC2)cc1 ZINC000035673069 569048609 /nfs/dbraw/zinc/04/86/09/569048609.db2.gz RAUNBZHCDOUSNI-JOCHJYFZSA-N 0 3 401.514 4.946 50 30 HJEAHN CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)c1 ZINC000012590868 568995133 /nfs/dbraw/zinc/99/51/33/568995133.db2.gz FEQKFAGKZAVCBZ-XMMPIXPASA-N 0 3 419.565 4.691 50 30 HJEAHN CCCCN(C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21 ZINC000008611794 571094725 /nfs/dbraw/zinc/09/47/25/571094725.db2.gz XFJUIIGKDFPAIO-NSFRLNINSA-N 0 3 404.554 4.939 50 30 aggregator HJEAHN C=CCNC(=O)COc1ccc2c(c1)[C@H](c1ccccc1)N(Cc1ccccc1)CC2 ZINC000034671520 518895547 /nfs/dbraw/zinc/89/55/47/518895547.db2.gz QANWRUIZAUTPMR-MHZLTWQESA-N 0 3 412.533 4.515 50 30 HJEAHN COc1ccc([C@@H](CC(=O)c2ccc(C)cc2)C(C#N)C(=O)N2CCCCC2)cc1 ZINC000000624393 557020985 /nfs/dbraw/zinc/02/09/85/557020985.db2.gz LAUWHMYQTFKZDF-PKTZIBPZSA-N 0 3 404.510 4.513 50 30 HJEAHN COc1ccc([C@@H](CC(=O)c2ccc(C)cc2)C(C#N)C(=O)N2CCCCC2)cc1 ZINC000000624388 557021034 /nfs/dbraw/zinc/02/10/34/557021034.db2.gz LAUWHMYQTFKZDF-DHIUTWEWSA-N 0 3 404.510 4.513 50 30 HJEAHN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000009089425 557822577 /nfs/dbraw/zinc/82/25/77/557822577.db2.gz QTBHHPADFDZFHY-FQEVSTJZSA-N 0 3 408.454 4.753 50 30 HJEAHN Cc1ccc(C(=O)N=C(Nc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000015729066 568979627 /nfs/dbraw/zinc/97/96/27/568979627.db2.gz VRSWGIFCRDDOGA-UHFFFAOYSA-N 0 3 422.548 4.693 50 30 HJEAHN C=CC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000239338743 569054189 /nfs/dbraw/zinc/05/41/89/569054189.db2.gz LDHOBSYIOMEWGH-WHLAGOTQSA-N 0 3 407.602 4.784 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(C(=O)c5ccccc5)CC4)[C@H]3C[C@H]12 ZINC000012885669 569404578 /nfs/dbraw/zinc/40/45/78/569404578.db2.gz LZDLFICBKDIUQP-MKUPNNEXSA-N 0 3 421.581 4.896 50 30 biogenic HJEAHN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCc2ccccc2)CC1 ZINC000052689023 523708269 /nfs/dbraw/zinc/70/82/69/523708269.db2.gz RVVBCZOSLSQTDW-UHFFFAOYSA-N 0 3 423.564 4.595 50 30 HJEAHN Cc1occc1-c1nnc(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)o1 ZINC000026033730 526797923 /nfs/dbraw/zinc/79/79/23/526797923.db2.gz BFAANTPTDTWBLU-OAHLLOKOSA-N 0 3 422.491 4.730 50 30 HJEAHN C[C@@H]1C[C@H](C)CN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)C1 ZINC000102732208 560822651 /nfs/dbraw/zinc/82/26/51/560822651.db2.gz QPUWDSOFQLWOQR-SCTDSRPQSA-N 0 3 406.530 4.595 50 30 HJEAHN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000102801605 560828659 /nfs/dbraw/zinc/82/86/59/560828659.db2.gz KLDSMTVWVMGSQO-YDJIHCHBSA-N 0 3 408.454 4.597 50 30 HJEAHN COc1ccc2cc(CN(C)CCC(=O)Nc3sc4c(c3C#N)CCC4)ccc2c1 ZINC000024929064 568490451 /nfs/dbraw/zinc/49/04/51/568490451.db2.gz DACSGZIDWDOEDN-UHFFFAOYSA-N 0 3 419.550 4.731 50 30 HJEAHN C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCN(C)C)n2)cc1 ZINC000094992852 568593386 /nfs/dbraw/zinc/59/33/86/568593386.db2.gz AEAXZNRFVBHWDI-UHFFFAOYSA-N 0 3 407.461 4.858 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(C(=O)c5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000012885662 569404554 /nfs/dbraw/zinc/40/45/54/569404554.db2.gz LZDLFICBKDIUQP-CHYHEQJZSA-N 0 3 421.581 4.896 50 30 biogenic HJEAHN C=CCOc1ccccc1CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1 ZINC000012314964 568994798 /nfs/dbraw/zinc/99/47/98/568994798.db2.gz JJCWEHYITWPNCF-UHFFFAOYSA-N 0 3 410.533 4.699 50 30 HJEAHN COc1ccc(/N=C2\c3cccc4c3N(C2=O)C(C)(C)C=C4CN2CCCCC2)cc1 ZINC000575473287 569029970 /nfs/dbraw/zinc/02/99/70/569029970.db2.gz RXSXYLHXKSIWLW-SLEBQGDGSA-N 0 3 415.537 4.824 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C)c5C)CC4)[C@H]3C[C@H]12 ZINC000061992900 518663020 /nfs/dbraw/zinc/66/30/20/518663020.db2.gz WYKBPXVYLIHAHZ-OGKTUHGLSA-N 0 3 422.613 4.740 50 30 biogenic HJEAHN CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccncc4)c3C)S2)cc1 ZINC000008969743 557816790 /nfs/dbraw/zinc/81/67/90/557816790.db2.gz WTAVGDBUMNURPH-STZFKDTASA-N 0 3 402.523 4.943 50 30 HJEAHN Cc1ccc(S(=O)(=O)/N=C2/SC(c3ccccc3)C(=O)N2c2ccccc2)cc1 ZINC000013844020 558597494 /nfs/dbraw/zinc/59/74/94/558597494.db2.gz AUGIDYUHUPPERX-UTTYWZDOSA-N 0 3 422.531 4.561 50 30 HJEAHN C=CCOc1c(I)cc(CN[C@H](C)c2ccccc2)cc1OC ZINC000002882992 568511243 /nfs/dbraw/zinc/51/12/43/568511243.db2.gz RYSIBCFQLXXCBV-CQSZACIVSA-N 0 3 423.294 4.715 50 30 HJEAHN COc1cccc(CSc2nc3c(c(-c4ccccc4)c2C#N)CN(C)CC3)c1 ZINC000020057752 568586809 /nfs/dbraw/zinc/58/68/09/568586809.db2.gz DVHXCPIWOLJZLI-UHFFFAOYSA-N 0 3 401.535 4.909 50 30 HJEAHN Cc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCCCC3)c3ccccc23)cc1 ZINC000020439314 568607416 /nfs/dbraw/zinc/60/74/16/568607416.db2.gz DRDHPQGBAWBZKW-ZVQQDINOSA-N 0 3 402.538 4.693 50 30 HJEAHN C#Cc1ccc(CN2CCC[C@@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)cc1 ZINC000012430985 568722276 /nfs/dbraw/zinc/72/22/76/568722276.db2.gz MZQKNVLSCPHADL-JOCHJYFZSA-N 0 3 411.505 4.706 50 30 HJEAHN Cc1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCCCC2)cc1 ZINC000035673072 569048621 /nfs/dbraw/zinc/04/86/21/569048621.db2.gz RAUNBZHCDOUSNI-QFIPXVFZSA-N 0 3 401.514 4.946 50 30 HJEAHN C#Cc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)cc1 ZINC000011662407 518359458 /nfs/dbraw/zinc/35/94/58/518359458.db2.gz XILCLZKCMATHRS-UHFFFAOYSA-N 0 3 411.505 4.706 50 30 HJEAHN O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1 ZINC000023369233 526751630 /nfs/dbraw/zinc/75/16/30/526751630.db2.gz BPPMEMULCHDSKB-OAQYLSRUSA-N 0 3 415.455 4.534 50 30 HJEAHN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000102801608 560828585 /nfs/dbraw/zinc/82/85/85/560828585.db2.gz KLDSMTVWVMGSQO-NHFXJNLRSA-N 0 3 408.454 4.597 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5)[C@H](C)C4)[C@H]3C[C@@H]12 ZINC000105375275 560871335 /nfs/dbraw/zinc/87/13/35/560871335.db2.gz BVOXDGZFFZFRNN-ZIGKEASCSA-N 0 3 422.613 4.820 50 30 biogenic HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(C)cc5C)CC4)[C@H]3C[C@@H]12 ZINC000059415256 568953161 /nfs/dbraw/zinc/95/31/61/568953161.db2.gz HCWXCRTWHARIDW-DZHCERKYSA-N 0 3 422.613 4.740 50 30 biogenic HJEAHN CCc1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCCC2)cc1 ZINC000035672619 569048538 /nfs/dbraw/zinc/04/85/38/569048538.db2.gz FMHNIFMLCFYQHM-JOCHJYFZSA-N 0 3 401.514 4.810 50 30 HJEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1cc(-c2cccnc2)nc2ccccc21 ZINC000006648217 569080751 /nfs/dbraw/zinc/08/07/51/569080751.db2.gz KKJSLVZYOPJFAN-IBGZPJMESA-N 0 3 403.445 4.674 50 30 HJEAHN CCOc1ccc(CN(C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000013058522 569408267 /nfs/dbraw/zinc/40/82/67/569408267.db2.gz DOJHBYWOFDQHOK-UHFFFAOYSA-N 0 3 411.571 4.748 50 30 HJEAHN C=CCOc1ccccc1CN1CCC2(C[C@H]2C(=O)NCCCc2ccccc2)CC1 ZINC000014987063 519071226 /nfs/dbraw/zinc/07/12/26/519071226.db2.gz ZGTMVHKDEFKNIO-DEOSSOPVSA-N 0 3 418.581 4.603 50 30 HJEAHN C#CCOC[C@H](O)CN(CCC(C)C)Cc1cccn1Cc1ccc(C(C)(C)C)cc1 ZINC000004879946 559196114 /nfs/dbraw/zinc/19/61/14/559196114.db2.gz MHJLHTVOOYAYGW-AREMUKBSSA-N 0 3 424.629 4.693 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5C)CC4)[C@H]3C[C@H]12 ZINC000061992901 560568755 /nfs/dbraw/zinc/56/87/55/560568755.db2.gz WYKBPXVYLIHAHZ-ODUUQCBNSA-N 0 3 422.613 4.740 50 30 biogenic HJEAHN CN(C)[C@@H](CNc1oc(-c2ccccc2C(F)(F)F)nc1C#N)c1ccccc1 ZINC000526052379 560639796 /nfs/dbraw/zinc/63/97/96/560639796.db2.gz GJOLLNPLBWPAQR-SFHVURJKSA-N 0 3 400.404 4.947 50 30 HJEAHN CCCc1cc(N2CCN(Cc3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000020057734 568586665 /nfs/dbraw/zinc/58/66/65/568586665.db2.gz XAXBFNYJBZSENV-UHFFFAOYSA-N 0 3 409.537 4.634 50 30 HJEAHN CN(C)c1ccc([C@@H](CNc2oc(-c3ccc(Cl)cc3)nc2C#N)N(C)C)cc1 ZINC000027991485 568775772 /nfs/dbraw/zinc/77/57/72/568775772.db2.gz KLMIWHDHSZLULX-HXUWFJFHSA-N 0 3 409.921 4.647 50 30 HJEAHN C=C(Cl)Cn1c2cc(SC)ccc2cc(CN(C)CCc2ccccn2)c1=O ZINC000011982629 568992649 /nfs/dbraw/zinc/99/26/49/568992649.db2.gz QSXGJZCRBMWREY-UHFFFAOYSA-N 0 3 413.974 4.545 50 30 HJEAHN C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)C1 ZINC000245256534 569055543 /nfs/dbraw/zinc/05/55/43/569055543.db2.gz QPUWDSOFQLWOQR-LMMKCTJWSA-N 0 3 406.530 4.595 50 30 HJEAHN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000009089424 557822584 /nfs/dbraw/zinc/82/25/84/557822584.db2.gz QTBHHPADFDZFHY-HXUWFJFHSA-N 0 3 408.454 4.753 50 30 HJEAHN CCN(CC)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc43)CC2)c(O)c1 ZINC000019773340 558280532 /nfs/dbraw/zinc/28/05/32/558280532.db2.gz QVTXXDKOBLBANO-ZXVVBBHZSA-N 0 3 416.569 4.543 50 30 HJEAHN COc1c(C)cc(C(=O)[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)cc1C ZINC000014975536 569003918 /nfs/dbraw/zinc/00/39/18/569003918.db2.gz TZRKAGNRPCWIRP-QHCPKHFHSA-N 0 3 419.565 4.529 50 30 HJEAHN C=CCOc1ccccc1CN1CCC2(C[C@@H]2C(=O)NCCCc2ccccc2)CC1 ZINC000014987061 569004078 /nfs/dbraw/zinc/00/40/78/569004078.db2.gz ZGTMVHKDEFKNIO-XMMPIXPASA-N 0 3 418.581 4.603 50 30 HJEAHN C=CCC[C@H](O)CN(CCc1nc(-c2ccc(C)c(Cl)c2)no1)Cc1ccco1 ZINC000036147844 518723527 /nfs/dbraw/zinc/72/35/27/518723527.db2.gz LLAOFXXYDQRXFU-SFHVURJKSA-N 0 3 415.921 4.663 50 30 HJEAHN C#CCOC[C@@H](O)CN(CCC(C)C)Cc1cccn1Cc1ccc(C(C)(C)C)cc1 ZINC000004879940 559196178 /nfs/dbraw/zinc/19/61/78/559196178.db2.gz MHJLHTVOOYAYGW-SANMLTNESA-N 0 3 424.629 4.693 50 30 HJEAHN CCCCN(C)C[C@H](O)Cn1cc(/C=C\C(=O)c2ccc(OC)cc2)c2ccccc21 ZINC000096498675 568755676 /nfs/dbraw/zinc/75/56/76/568755676.db2.gz DZUHKXYWWNGRCN-QKWZMAAQSA-N 0 3 420.553 4.639 50 30 HJEAHN CCCN(CCC)CC(=O)C(C#N)c1nc(-c2ccc(Br)cc2)cs1 ZINC000003171459 568859543 /nfs/dbraw/zinc/85/95/43/568859543.db2.gz WHHAGMXMYXCKGS-MRXNPFEDSA-N 0 3 420.376 4.871 50 30 HJEAHN C=CCN(CC=C)[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 ZINC000012158399 568993537 /nfs/dbraw/zinc/99/35/37/568993537.db2.gz PPDPLQGAYJQABU-FQEVSTJZSA-N 0 3 419.594 4.622 50 30 HJEAHN COc1ccc(C(C)(C)C(=O)NC[C@@H](CN(C)C)c2ccc(Cl)cc2)cc1OC ZINC000328592000 569415307 /nfs/dbraw/zinc/41/53/07/569415307.db2.gz MHPUUJQZMNEKQH-KRWDZBQOSA-N 0 3 418.965 4.937 50 30 HJEAHN N#CC(C(=O)CCCC(=O)Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000005809175 557675701 /nfs/dbraw/zinc/67/57/01/557675701.db2.gz WVQVYLVMNLXYCW-CQSZACIVSA-N 0 3 420.252 4.887 50 30 HJEAHN CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(C#N)cc3)nc21 ZINC000004359473 558456341 /nfs/dbraw/zinc/45/63/41/558456341.db2.gz HEUVLWZRUKGQSM-UHFFFAOYSA-N 0 3 422.554 4.555 50 30 HJEAHN CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccncc4)c3C)S2)cc1 ZINC000018265307 558835068 /nfs/dbraw/zinc/83/50/68/558835068.db2.gz KLFDADYRWULQQS-STZFKDTASA-N 0 3 418.522 4.779 50 30 HJEAHN C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)C1 ZINC000005071358 559241424 /nfs/dbraw/zinc/24/14/24/559241424.db2.gz QPUWDSOFQLWOQR-ZHALLVOQSA-N 0 3 406.530 4.595 50 30 HJEAHN CCCc1cc(N2CCN(Cc3ccccc3C)CC2)n2c3ccccc3nc2c1C#N ZINC000020031996 568586509 /nfs/dbraw/zinc/58/65/09/568586509.db2.gz HSYCWPSXMGBUBS-UHFFFAOYSA-N 0 3 423.564 4.942 50 30 HJEAHN Cc1c(C#N)c2nc3ccccc3n2c(NCCN(C)C)c1Cc1ccccc1Cl ZINC000004170455 568948210 /nfs/dbraw/zinc/94/82/10/568948210.db2.gz RDZYMNVHYQCSLU-UHFFFAOYSA-N 0 3 417.944 4.885 50 30 HJEAHN C=C(C)CN(CC)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1ccccc1 ZINC000014881317 569003858 /nfs/dbraw/zinc/00/38/58/569003858.db2.gz ITKZSQTXXVWBPH-UHFFFAOYSA-N 0 3 423.538 4.733 50 30 HJEAHN C=CC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000239338741 569054201 /nfs/dbraw/zinc/05/42/01/569054201.db2.gz LDHOBSYIOMEWGH-BPHHYWDRSA-N 0 3 407.602 4.784 50 30 HJEAHN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C2CCCCC2)CC1 ZINC000006713470 132313400 /nfs/dbraw/zinc/31/34/00/132313400.db2.gz HWZHPCCSSYEKDC-UHFFFAOYSA-N 0 3 401.558 4.685 50 30 HJEAHN Cc1ccc[n+](C(C(=O)c2ccc(Cl)s2)C(=S)[N-]Cc2ccccc2)c1 ZINC000021866196 524103367 /nfs/dbraw/zinc/10/33/67/524103367.db2.gz XEXDMUDSKCSQRQ-UHFFFAOYSA-O 0 3 401.964 4.726 50 30 HJEAHN COc1ccc([C@H](CC(=O)c2ccc(C)cc2)C(C#N)C(=O)N2CCCCC2)cc1 ZINC000000624383 557021052 /nfs/dbraw/zinc/02/10/52/557021052.db2.gz LAUWHMYQTFKZDF-XZOQPEGZSA-N 0 3 404.510 4.513 50 30 HJEAHN CCN(CC)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc43)CC2)cc1 ZINC000019773146 558280593 /nfs/dbraw/zinc/28/05/93/558280593.db2.gz CGOZYZJNAFZUEZ-NHFJDJAPSA-N 0 3 400.570 4.838 50 30 HJEAHN CCCCCCCCCCCCN[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000100823571 560759039 /nfs/dbraw/zinc/75/90/39/560759039.db2.gz CIOQABYDKXJHFB-NRFANRHFSA-N 0 3 416.562 4.616 50 30 HJEAHN CC(C)Oc1cccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)c1 ZINC000012590874 568995304 /nfs/dbraw/zinc/99/53/04/568995304.db2.gz FEQKFAGKZAVCBZ-DEOSSOPVSA-N 0 3 419.565 4.691 50 30 HJEAHN CC(C)c1cc(N2CCN(CCc3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000053517007 569031204 /nfs/dbraw/zinc/03/12/04/569031204.db2.gz PYFAUPDLTSLYNK-UHFFFAOYSA-N 0 3 423.564 4.847 50 30 HJEAHN CCCCOc1ccccc1C=NNc1nc(O)c(Cc2ccc(C)c(C)c2)s1 ZINC000006397814 569046657 /nfs/dbraw/zinc/04/66/57/569046657.db2.gz VGWVJAIUZPSTIV-SGSZHJQISA-N 0 3 409.555 4.647 50 30 HJEAHN CCCCOc1ccccc1C=NNC1=NC(=O)C(Cc2ccc(C)c(C)c2)S1 ZINC000006397814 569046658 /nfs/dbraw/zinc/04/66/58/569046658.db2.gz VGWVJAIUZPSTIV-SGSZHJQISA-N 0 3 409.555 4.647 50 30 HJEAHN CCc1cccc(NC(=NC(=O)c2ccccc2)N2CCN(C3CCCCC3)CC2)c1 ZINC000032946314 524071155 /nfs/dbraw/zinc/07/11/55/524071155.db2.gz GEXYBSIYCYGAHE-UHFFFAOYSA-N 0 3 418.585 4.808 50 30 HJEAHN Cc1nc2sc3c(c2c(N=NC2CCN(Cc4ccccc4)CC2)n1)CCCC3 ZINC000001465845 557269154 /nfs/dbraw/zinc/26/91/54/557269154.db2.gz QBNMAQLRFUKOFG-UHFFFAOYSA-N 0 3 405.571 4.942 50 30 HJEAHN CCCCN(C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)cc2)c2ccccc21 ZINC000004116459 557515779 /nfs/dbraw/zinc/51/57/79/557515779.db2.gz DZUHKXYWWNGRCN-OWSFEGEDSA-N 0 3 420.553 4.639 50 30 HJEAHN Cc1ccc(C(=O)N=C(Nc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1F ZINC000032946378 526015095 /nfs/dbraw/zinc/01/50/95/526015095.db2.gz RUZARQMUTADHSY-UHFFFAOYSA-N 0 3 422.548 4.693 50 30 HJEAHN COc1ccc(CC2S/C(=N/N=C/c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000004712936 558917972 /nfs/dbraw/zinc/91/79/72/558917972.db2.gz LARSDFPJIOBFHA-IJGBZFIWSA-N 0 3 415.518 4.776 50 30 HJEAHN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)C1c1ccccc1[N+](=O)[O-] ZINC000102523180 560816064 /nfs/dbraw/zinc/81/60/64/560816064.db2.gz ULDHGXOILSUCMH-MRJHHRETSA-N 0 3 422.481 4.905 50 30 HJEAHN CCCN(CCC)CC(=O)C(C#N)c1nc(-c2ccc(Br)cc2)cs1 ZINC000003171461 568859535 /nfs/dbraw/zinc/85/95/35/568859535.db2.gz WHHAGMXMYXCKGS-INIZCTEOSA-N 0 3 420.376 4.871 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(C)c(C)c5)CC4)[C@H]3C[C@H]12 ZINC000059415321 568953289 /nfs/dbraw/zinc/95/32/89/568953289.db2.gz HHTQSKQASDMSRX-VYXBAIFMSA-N 0 3 422.613 4.740 50 30 biogenic HJEAHN C[C@@H]1C[C@H](C)CN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)C1 ZINC000013748353 558589134 /nfs/dbraw/zinc/58/91/34/558589134.db2.gz QPUWDSOFQLWOQR-ZIFCJYIRSA-N 0 3 406.530 4.595 50 30 HJEAHN N#CC(C(=O)CCCC(=O)Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000017176605 558824873 /nfs/dbraw/zinc/82/48/73/558824873.db2.gz WVQVYLVMNLXYCW-AWEZNQCLSA-N 0 3 420.252 4.887 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C)c(C)c5)CC4)[C@H]3C[C@@H]12 ZINC000061999459 560565295 /nfs/dbraw/zinc/56/52/95/560565295.db2.gz HHTQSKQASDMSRX-ZANOAUCBSA-N 0 3 422.613 4.740 50 30 biogenic HJEAHN CN(C)[C@@H](CNC(=O)c1ccccc1Sc1ccccc1C#N)Cc1ccccc1 ZINC000007983192 568963961 /nfs/dbraw/zinc/96/39/61/568963961.db2.gz SQOKCOZFXBFIFN-OAQYLSRUSA-N 0 3 415.562 4.612 50 30 HJEAHN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1 ZINC000015069663 569004400 /nfs/dbraw/zinc/00/44/00/569004400.db2.gz BRQMBLFDKWRTPE-TZIWHRDSSA-N 0 3 412.574 4.682 50 30 HJEAHN Cc1cccc(-n2ncc3c2CCC[C@H]3NCc2ccc(C#CC(C)(C)O)cc2)c1C ZINC000015075382 569004583 /nfs/dbraw/zinc/00/45/83/569004583.db2.gz DNALKRYTPXVNOZ-XMMPIXPASA-N 0 3 413.565 4.779 50 30 HJEAHN CC(C)c1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCC2)cc1 ZINC000035672510 569048572 /nfs/dbraw/zinc/04/85/72/569048572.db2.gz DWGFBZDHRUCZHB-JOCHJYFZSA-N 0 3 401.514 4.981 50 30 HJEAHN CCCc1cc(N2CCN(CCc3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000054290394 569369928 /nfs/dbraw/zinc/36/99/28/569369928.db2.gz WCXPORICQBDSBU-UHFFFAOYSA-N 0 3 423.564 4.676 50 30 HJEAHN C=CCN(CC=C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 ZINC000020858637 518768970 /nfs/dbraw/zinc/76/89/70/518768970.db2.gz SPYQLMVWFWUMAS-UHFFFAOYSA-N 0 3 404.554 4.587 50 30 HJEAHN CN(C)[C@@H](CNC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 ZINC000032037026 522025991 /nfs/dbraw/zinc/02/59/91/522025991.db2.gz DEVYSZDOPHPYMU-NRFANRHFSA-N 0 3 401.535 4.742 50 30 HJEAHN CN(C)[C@H](CNC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 ZINC000032037028 522084451 /nfs/dbraw/zinc/08/44/51/522084451.db2.gz DEVYSZDOPHPYMU-OAQYLSRUSA-N 0 3 401.535 4.742 50 30 HJEAHN N#Cc1ccc(CN2CCC([C@H]3CCCCCN3C(=O)c3ccccc3)CC2)cc1 ZINC000071889314 557294042 /nfs/dbraw/zinc/29/40/42/557294042.db2.gz ULOGWSREATWBRP-RUZDIDTESA-N 0 3 401.554 4.855 50 30 HJEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)cc(C)cc2C)[C@@H]1c1ccccc1 ZINC000019848217 558294813 /nfs/dbraw/zinc/29/48/13/558294813.db2.gz UDQQVVVIDHOMKP-QHCPKHFHSA-N 0 3 420.553 4.532 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C)cc5C)CC4)[C@H]3C[C@@H]12 ZINC000061997594 560565059 /nfs/dbraw/zinc/56/50/59/560565059.db2.gz HCWXCRTWHARIDW-HNVWRSRTSA-N 0 3 422.613 4.740 50 30 biogenic HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C)c5)[C@@H](C)C4)[C@H]3C[C@@H]12 ZINC000061997620 560565070 /nfs/dbraw/zinc/56/50/70/560565070.db2.gz BVOXDGZFFZFRNN-RIDQRPLBSA-N 0 3 422.613 4.820 50 30 biogenic HJEAHN CN(C)[C@H](CNC(=O)c1ccccc1Sc1ccccc1C#N)Cc1ccccc1 ZINC000007983190 568963926 /nfs/dbraw/zinc/96/39/26/568963926.db2.gz SQOKCOZFXBFIFN-NRFANRHFSA-N 0 3 415.562 4.612 50 30 HJEAHN Cc1cccc(-n2ncc3c2CCC[C@@H]3NCc2ccc(C#CC(C)(C)O)cc2)c1C ZINC000015075380 569004410 /nfs/dbraw/zinc/00/44/10/569004410.db2.gz DNALKRYTPXVNOZ-DEOSSOPVSA-N 0 3 413.565 4.779 50 30 HJEAHN CC(C)c1cc(N2CCN(Cc3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000019809206 569430554 /nfs/dbraw/zinc/43/05/54/569430554.db2.gz GMYIAWPQAFOWQH-UHFFFAOYSA-N 0 3 409.537 4.805 50 30 HJEAHN N#Cc1c(NC(=O)CCN2CCC[C@H]2Cc2ccccc2Cl)sc2c1CCC2 ZINC000069923982 571249962 /nfs/dbraw/zinc/24/99/62/571249962.db2.gz KHQJZVSZUXUTRB-INIZCTEOSA-N 0 3 413.974 4.798 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C)c5C)CC4)[C@H]3C[C@@H]12 ZINC000061992902 560568796 /nfs/dbraw/zinc/56/87/96/560568796.db2.gz WYKBPXVYLIHAHZ-HNVWRSRTSA-N 0 3 422.613 4.740 50 30 biogenic HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(C(=O)c5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000004086774 568940541 /nfs/dbraw/zinc/94/05/41/568940541.db2.gz LZDLFICBKDIUQP-YIHAFMAISA-N 0 3 421.581 4.896 50 30 biogenic HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(C(=O)c5ccccc5)CC4)[C@H]3C[C@H]12 ZINC000004086785 568940570 /nfs/dbraw/zinc/94/05/70/568940570.db2.gz LZDLFICBKDIUQP-XMPCBSOPSA-N 0 3 421.581 4.896 50 30 biogenic HJEAHN COc1ccc(C(C)(C)C(=O)NC[C@H](CN(C)C)c2ccc(Cl)cc2)cc1OC ZINC000328592001 569415284 /nfs/dbraw/zinc/41/52/84/569415284.db2.gz MHPUUJQZMNEKQH-QGZVFWFLSA-N 0 3 418.965 4.937 50 30 HJEAHN Nc1c(-c2nc(-c3ccccc3)cs2)c(O)cn1-c1ccc(N2CCCCC2)cc1 ZINC000003176698 568859884 /nfs/dbraw/zinc/85/98/84/568859884.db2.gz WAFHOHSCXQNNFY-UHFFFAOYSA-N 0 3 416.550 4.517 50 30 HJEAHN C=CCN(CC=C)[C@@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 ZINC000012158391 568993814 /nfs/dbraw/zinc/99/38/14/568993814.db2.gz PPDPLQGAYJQABU-HXUWFJFHSA-N 0 3 419.594 4.622 50 30 HJEAHN Cc1cccc(NC(=NC(=O)c2cccc(F)c2)N2CCN(C3CCCCC3)CC2)c1 ZINC000032946369 524528818 /nfs/dbraw/zinc/52/88/18/524528818.db2.gz SRHIMOQYBREYFU-UHFFFAOYSA-N 0 3 422.548 4.693 50 30 HJEAHN C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(CN[C@@H](C)c2cccs2)c1=O ZINC000014959509 569004095 /nfs/dbraw/zinc/00/40/95/569004095.db2.gz GWSSUYKXBMFOSQ-AWEZNQCLSA-N 0 3 418.946 4.684 50 30 HJEAHN C=C(C)CN(CC)C(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 ZINC000000795477 569006053 /nfs/dbraw/zinc/00/60/53/569006053.db2.gz XREBOVTXWWAFMI-UHFFFAOYSA-N 0 3 406.570 4.902 50 30 HJEAHN Cc1ccc(C(=O)N=C(Nc2cccc(C)c2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000015729064 526014649 /nfs/dbraw/zinc/01/46/49/526014649.db2.gz UUULUFCLKJOEIL-UHFFFAOYSA-N 0 3 418.585 4.862 50 30 HJEAHN O=C(CCC1CCN(Cc2ccccc2C#Cc2ccccc2)CC1)N1CCCC1 ZINC000012704167 568995896 /nfs/dbraw/zinc/99/58/96/568995896.db2.gz IHULQMVNHPMAAJ-UHFFFAOYSA-N 0 3 400.566 4.701 50 30 HJEAHN C=CCC[C@@H](O)CN(CCc1nc(-c2ccc(C)c(Cl)c2)no1)Cc1ccco1 ZINC000036147841 518716555 /nfs/dbraw/zinc/71/65/55/518716555.db2.gz LLAOFXXYDQRXFU-GOSISDBHSA-N 0 3 415.921 4.663 50 30 HJEAHN C=CCc1cc(OCC)cc(CN(C)Cc2ccc(OC(F)F)c(OC)c2)c1O ZINC000040149261 519134591 /nfs/dbraw/zinc/13/45/91/519134591.db2.gz RJUCYDIGZHMQLX-UHFFFAOYSA-N 0 3 407.457 4.761 50 30 HJEAHN O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1 ZINC000023369235 526752702 /nfs/dbraw/zinc/75/27/02/526752702.db2.gz BPPMEMULCHDSKB-NRFANRHFSA-N 0 3 415.455 4.534 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cc(C)ccc5C)CC4)[C@H]3C[C@@H]12 ZINC000061997616 560565089 /nfs/dbraw/zinc/56/50/89/560565089.db2.gz WNUPSBUTHCFOAD-HNVWRSRTSA-N 0 3 422.613 4.740 50 30 biogenic HJEAHN C=CCN(CC=C)C(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 ZINC000000819280 568496858 /nfs/dbraw/zinc/49/68/58/568496858.db2.gz YWYXMXGZBJTVSH-UHFFFAOYSA-N 0 3 404.554 4.678 50 30 HJEAHN C=CCOc1c(I)cc(CN[C@@H](C)c2ccccc2)cc1OC ZINC000002882991 568509266 /nfs/dbraw/zinc/50/92/66/568509266.db2.gz RYSIBCFQLXXCBV-AWEZNQCLSA-N 0 3 423.294 4.715 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(C)c(C)c5)CC4)[C@H]3C[C@@H]12 ZINC000059415323 568953295 /nfs/dbraw/zinc/95/32/95/568953295.db2.gz HHTQSKQASDMSRX-SRFJDDQZSA-N 0 3 422.613 4.740 50 30 biogenic HJEAHN C=CCOc1ccccc1CN1CCC[C@H](CCC(=O)NCc2cccc(OC)c2)C1 ZINC000012470336 568994973 /nfs/dbraw/zinc/99/49/73/568994973.db2.gz AAJVIDRPEUNSIN-OAQYLSRUSA-N 0 3 422.569 4.569 50 30 HJEAHN C=CC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@H]1C ZINC000239338742 569054192 /nfs/dbraw/zinc/05/41/92/569054192.db2.gz LDHOBSYIOMEWGH-NLVYQNSPSA-N 0 3 407.602 4.784 50 30 HJEAHN N#Cc1ccc(CN2CCC([C@@H]3CCCCCN3C(=O)c3ccccc3)CC2)cc1 ZINC000071889315 557294075 /nfs/dbraw/zinc/29/40/75/557294075.db2.gz ULOGWSREATWBRP-VWLOTQADSA-N 0 3 401.554 4.855 50 30 HJEAHN COc1ccccc1CSc1nc2c(c(-c3cccs3)c1C#N)CN(C)CC2 ZINC000020230556 568595262 /nfs/dbraw/zinc/59/52/62/568595262.db2.gz NWEXXXRFVSMGGJ-UHFFFAOYSA-N 0 3 407.564 4.971 50 30 HJEAHN C=CCNC(=O)COc1ccc2c(c1)[C@@H](c1ccccc1)N(Cc1ccccc1)CC2 ZINC000034671522 518896715 /nfs/dbraw/zinc/89/67/15/518896715.db2.gz QANWRUIZAUTPMR-HHHXNRCGSA-N 0 3 412.533 4.515 50 30 HJEAHN C=CCOc1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCCC2)cc1 ZINC000027662267 519025807 /nfs/dbraw/zinc/02/58/07/519025807.db2.gz FRADRDDEAUMUMM-DEOSSOPVSA-N 0 3 408.542 4.607 50 30 HJEAHN C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccccc2)CC1 ZINC000012111805 519069713 /nfs/dbraw/zinc/06/97/13/519069713.db2.gz XRHQXSCVCMXJBT-UHFFFAOYSA-N 0 3 416.525 4.537 50 30 HJEAHN Cc1cccc(NC(=NC(=O)c2ccccc2)N2CCN(C3CCCCC3)CC2)c1 ZINC000032946310 524530126 /nfs/dbraw/zinc/53/01/26/524530126.db2.gz DBZQRLMOZKSXAZ-UHFFFAOYSA-N 0 3 404.558 4.554 50 30 HJEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)cc(C)cc2C)[C@H]1c1ccccc1 ZINC000019848218 558294848 /nfs/dbraw/zinc/29/48/48/558294848.db2.gz UDQQVVVIDHOMKP-HSZRJFAPSA-N 0 3 420.553 4.532 50 30 HJEAHN C=CCOc1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCCC2)cc1 ZINC000027662266 519027319 /nfs/dbraw/zinc/02/73/19/519027319.db2.gz FRADRDDEAUMUMM-XMMPIXPASA-N 0 3 408.542 4.607 50 30 HJEAHN N#Cc1cc(CN2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)c[nH]1 ZINC000095512406 568635315 /nfs/dbraw/zinc/63/53/15/568635315.db2.gz ROYVLQITXRAYRQ-HXUWFJFHSA-N 0 3 402.473 4.543 50 30 HJEAHN CC1(C)Cc2c(C#N)c(NC(=O)c3ccc(Br)cc3)sc2C(C)(C)N1 ZINC000004275306 568962312 /nfs/dbraw/zinc/96/23/12/568962312.db2.gz PDPBCOLNFVIGRZ-UHFFFAOYSA-N 0 3 418.360 4.794 50 30 HJEAHN Cc1cccc(NC(=NC(=O)c2cccc(C)c2)N2CCN(C3CCCCC3)CC2)c1 ZINC000015729050 568979595 /nfs/dbraw/zinc/97/95/95/568979595.db2.gz PXEMADIBNKNCBF-UHFFFAOYSA-N 0 3 418.585 4.862 50 30 HJEAHN C=CCOc1ccccc1CN1CCC[C@@H](CCC(=O)NCc2cccc(OC)c2)C1 ZINC000012470332 568994923 /nfs/dbraw/zinc/99/49/23/568994923.db2.gz AAJVIDRPEUNSIN-NRFANRHFSA-N 0 3 422.569 4.569 50 30 HJEAHN C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(CN[C@H](C)c2cccs2)c1=O ZINC000014959513 569004127 /nfs/dbraw/zinc/00/41/27/569004127.db2.gz GWSSUYKXBMFOSQ-CQSZACIVSA-N 0 3 418.946 4.684 50 30 HJEAHN CC(C)(O)C#Cc1ccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)s1 ZINC000014965501 569004145 /nfs/dbraw/zinc/00/41/45/569004145.db2.gz FTLICGVGGVFFLZ-QFIPXVFZSA-N 0 3 419.594 4.860 50 30 HJEAHN COc1c(C)cc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)cc1C ZINC000014975534 569004228 /nfs/dbraw/zinc/00/42/28/569004228.db2.gz TZRKAGNRPCWIRP-HSZRJFAPSA-N 0 3 419.565 4.529 50 30 HJEAHN C=CCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055639 518883610 /nfs/dbraw/zinc/88/36/10/518883610.db2.gz CQLWVKRJUDXZQM-UHFFFAOYSA-N 0 3 421.972 4.857 50 30 HJEAHN COc1ccc(CC2S/C(=N/N=C/c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000004712937 558918035 /nfs/dbraw/zinc/91/80/35/558918035.db2.gz LARSDFPJIOBFHA-VDSIAQTOSA-N 0 3 415.518 4.776 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5C)CC4)[C@H]3C[C@@H]12 ZINC000061992903 560568804 /nfs/dbraw/zinc/56/88/04/560568804.db2.gz WYKBPXVYLIHAHZ-DZHCERKYSA-N 0 3 422.613 4.740 50 30 biogenic HJEAHN CCCCCCCCCCCCN[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000100823565 560759052 /nfs/dbraw/zinc/75/90/52/560759052.db2.gz CIOQABYDKXJHFB-OAQYLSRUSA-N 0 3 416.562 4.616 50 30 HJEAHN CC(C)c1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCC2)cc1 ZINC000035672512 569048560 /nfs/dbraw/zinc/04/85/60/569048560.db2.gz DWGFBZDHRUCZHB-QFIPXVFZSA-N 0 3 401.514 4.981 50 30 HJEAHN C#Cc1ccc(CN2CCC[C@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)cc1 ZINC000012430986 568722224 /nfs/dbraw/zinc/72/22/24/568722224.db2.gz MZQKNVLSCPHADL-QFIPXVFZSA-N 0 3 411.505 4.706 50 30 HJEAHN CC1(C)Cc2c(C#N)c(NC(=O)COc3cccc4ccccc43)sc2C(C)(C)N1 ZINC000001259959 568909074 /nfs/dbraw/zinc/90/90/74/568909074.db2.gz XLSUVBHJXTVXSV-UHFFFAOYSA-N 0 3 419.550 4.950 50 30 HJEAHN CCc1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCCC2)cc1 ZINC000035672622 569048575 /nfs/dbraw/zinc/04/85/75/569048575.db2.gz FMHNIFMLCFYQHM-QFIPXVFZSA-N 0 3 401.514 4.810 50 30 HJEAHN CCCCN(C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21 ZINC000008611796 571094744 /nfs/dbraw/zinc/09/47/44/571094744.db2.gz XFJUIIGKDFPAIO-WOOPDLCSSA-N 0 3 404.554 4.939 50 30 aggregator HJEAHN CCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(ccc(C)c2C)s1 ZINC000004359493 558456563 /nfs/dbraw/zinc/45/65/63/558456563.db2.gz WZZSKFUAAJQWTQ-UHFFFAOYSA-N 0 3 406.555 4.773 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C)c5)[C@H](C)C4)[C@H]3C[C@@H]12 ZINC000059415279 568953100 /nfs/dbraw/zinc/95/31/00/568953100.db2.gz BVOXDGZFFZFRNN-IJDWPNCVSA-N 0 3 422.613 4.820 50 30 biogenic HJEAHN Cc1cc(C)cc(NC(=NC(=O)c2ccccc2)N2CCN(C3CCCCC3)CC2)c1 ZINC000015729141 568979610 /nfs/dbraw/zinc/97/96/10/568979610.db2.gz DGVMANQUGDVYPN-UHFFFAOYSA-N 0 3 418.585 4.862 50 30 HJEAHN Cc1cccc(C(=O)N=C(Nc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)c1 ZINC000015729054 568979625 /nfs/dbraw/zinc/97/96/25/568979625.db2.gz GLQHWUCAWKTRSH-UHFFFAOYSA-N 0 3 422.548 4.693 50 30 HJEAHN C=CCC1(CC=C)CCCCN1Cc1nc(-c2ccc(OC)c(OC)c2OC)no1 ZINC000011843940 568992496 /nfs/dbraw/zinc/99/24/96/568992496.db2.gz DRACZTCMLSCRNH-UHFFFAOYSA-N 0 3 413.518 4.639 50 30 HJEAHN C=C(C)[C@@H]1CC=C(CN2CCC(c3nnc(SCc4ccncc4)n3C)CC2)CC1 ZINC000012243854 568994049 /nfs/dbraw/zinc/99/40/49/568994049.db2.gz ZNOCQCBHXAAMBG-OAQYLSRUSA-N 0 3 423.630 4.984 50 30 HJEAHN COc1ccc([C@H](CC(=O)c2ccc(C)cc2)C(C#N)C(=O)N2CCCCC2)cc1 ZINC000000624391 557020963 /nfs/dbraw/zinc/02/09/63/557020963.db2.gz LAUWHMYQTFKZDF-GOTSBHOMSA-N 0 3 404.510 4.513 50 30 HJEAHN CCCCCCCCCCCC(=O)O[C@@H](CN1CCCC1=O)CN1CCCCC1 ZINC000097949460 559124813 /nfs/dbraw/zinc/12/48/13/559124813.db2.gz HEOONXOJEPJDCL-JOCHJYFZSA-N 0 3 408.627 4.927 50 30 HJEAHN CCN(CC)c1ccc2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c(=N)oc2c1 ZINC000006517589 569062818 /nfs/dbraw/zinc/06/28/18/569062818.db2.gz QXSLDLUDYDTBRN-UHFFFAOYSA-N 0 3 420.538 4.823 50 30 HJEAHN Cc1ccc(S(=O)(=O)/N=C2/SC(c3ccccc3)C(=O)N2c2ccccc2)cc1 ZINC000013844022 558597499 /nfs/dbraw/zinc/59/74/99/558597499.db2.gz AUGIDYUHUPPERX-QAHCAUCSSA-N 0 3 422.531 4.561 50 30 HJEAHN CCCCCCCCCCCC(=O)O[C@H](CN1CCCC1=O)CN1CCCCC1 ZINC000097949459 559124831 /nfs/dbraw/zinc/12/48/31/559124831.db2.gz HEOONXOJEPJDCL-QFIPXVFZSA-N 0 3 408.627 4.927 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C)c(C)c5)CC4)[C@H]3C[C@H]12 ZINC000061999458 560565280 /nfs/dbraw/zinc/56/52/80/560565280.db2.gz HHTQSKQASDMSRX-CXTGUETESA-N 0 3 422.613 4.740 50 30 biogenic HJEAHN CCCCN(C)C[C@@H](O)Cn1cc(/C=C\C(=O)c2ccc(OC)cc2)c2ccccc21 ZINC000169616040 569104455 /nfs/dbraw/zinc/10/44/55/569104455.db2.gz DZUHKXYWWNGRCN-OOZJCBPQSA-N 0 3 420.553 4.639 50 30 HJEAHN N#Cc1c(NC(=O)CCN2CCC[C@@H]2Cc2ccccc2Cl)sc2c1CCC2 ZINC000069923985 571249979 /nfs/dbraw/zinc/24/99/79/571249979.db2.gz KHQJZVSZUXUTRB-MRXNPFEDSA-N 0 3 413.974 4.798 50 30 HJEAHN CCCCN(C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)cc2)c2ccccc21 ZINC000004116458 557515816 /nfs/dbraw/zinc/51/58/16/557515816.db2.gz DZUHKXYWWNGRCN-GLBTYYSXSA-N 0 3 420.553 4.639 50 30 HJEAHN CCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc(C)cc(C)c2s1 ZINC000005122158 559248661 /nfs/dbraw/zinc/24/86/61/559248661.db2.gz DJABMPTZKQFXSM-UHFFFAOYSA-N 0 3 406.555 4.773 50 30 HJEAHN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)C1c1ccccc1[N+](=O)[O-] ZINC000102523174 560816075 /nfs/dbraw/zinc/81/60/75/560816075.db2.gz ULDHGXOILSUCMH-JBCNATCCSA-N 0 3 422.481 4.905 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cc(C)ccc5C)CC4)[C@H]3C[C@@H]12 ZINC000059415275 568953094 /nfs/dbraw/zinc/95/30/94/568953094.db2.gz WNUPSBUTHCFOAD-DZHCERKYSA-N 0 3 422.613 4.740 50 30 biogenic HJEAHN C=C(C)[C@@H]1CC=C(CN2CCC(Oc3cc(OC)ccc3C(=O)NC3CC3)CC2)CC1 ZINC000015065881 569004383 /nfs/dbraw/zinc/00/43/83/569004383.db2.gz KFFWLMFNUXEZHD-HXUWFJFHSA-N 0 3 424.585 4.733 50 30 HJEAHN Cc1cccc(NC(=NC(=O)c2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)c1 ZINC000032946251 524530253 /nfs/dbraw/zinc/53/02/53/524530253.db2.gz KABFZYSJPDOHDL-UHFFFAOYSA-N 0 3 422.548 4.693 50 30 HJEAHN Cc1occc1-c1nnc(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)o1 ZINC000026033735 526798645 /nfs/dbraw/zinc/79/86/45/526798645.db2.gz BFAANTPTDTWBLU-HNNXBMFYSA-N 0 3 422.491 4.730 50 30 HJEAHN Cc1ccc(CN2CCN(c3cc(C)c(C#N)c4nc5ccccc5n43)CC2)c(C)c1 ZINC000020229410 568595149 /nfs/dbraw/zinc/59/51/49/568595149.db2.gz IGJTYYDFTWPTGH-UHFFFAOYSA-N 0 3 409.537 4.607 50 30 HJEAHN Cc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCCCC3)c3ccccc23)cc1 ZINC000020439318 568607364 /nfs/dbraw/zinc/60/73/64/568607364.db2.gz DRDHPQGBAWBZKW-YAOQVBECSA-N 0 3 402.538 4.693 50 30 HJEAHN CN(C)c1ccc([C@H](CNc2oc(-c3ccc(Cl)cc3)nc2C#N)N(C)C)cc1 ZINC000027991478 568775815 /nfs/dbraw/zinc/77/58/15/568775815.db2.gz KLMIWHDHSZLULX-FQEVSTJZSA-N 0 3 409.921 4.647 50 30 HJEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1cc(-c2cccnc2)nc2ccccc21 ZINC000006648218 569080770 /nfs/dbraw/zinc/08/07/70/569080770.db2.gz KKJSLVZYOPJFAN-LJQANCHMSA-N 0 3 403.445 4.674 50 30 HJEAHN CN(C)[C@H](CNc1oc(-c2ccccc2C(F)(F)F)nc1C#N)c1ccccc1 ZINC000526052377 569239803 /nfs/dbraw/zinc/23/98/03/569239803.db2.gz GJOLLNPLBWPAQR-GOSISDBHSA-N 0 3 400.404 4.947 50 30 HJEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5)[C@@H](C)C4)[C@H]3C[C@@H]12 ZINC000252693298 569320052 /nfs/dbraw/zinc/32/00/52/569320052.db2.gz BVOXDGZFFZFRNN-QJCDQBNWSA-N 0 3 422.613 4.820 50 30 biogenic HJEAHN