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(S(=O)(=O)N[C@@H]2[C@@H](c3ccc(C(F)(F)F)cc3)C[C@@H](O)[C@H]2O)cc1 ZINC000072321860 291337550 /nfs/dbraw/zinc/33/75/50/291337550.db2.gz FNFZGZQHKIZSDU-BRSBDYLESA-N 0 0 426.416 2.133 40 30 biogenic,in-vitro IEEBRN C=C1C(=O)[C@]23[C@@H](O)[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O ZINC000004268242 518658821 /nfs/dbraw/zinc/65/88/21/518658821.db2.gz GWDJUKOHZWNSBO-OBDAOTHTSA-N 0 0 434.529 2.179 40 30 IEEBRN C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O ZINC000081146041 518667170 /nfs/dbraw/zinc/66/71/70/518667170.db2.gz DEFOZIFYUBUHHU-VEMDTOQDSA-N 0 0 432.488 2.387 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C ZINC000035314556 518844762 /nfs/dbraw/zinc/84/47/62/518844762.db2.gz IEVGJJVXALPPKZ-ZOCZBOFGSA-N 0 0 429.561 2.077 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 ZINC000038754772 518941722 /nfs/dbraw/zinc/94/17/22/518941722.db2.gz OKDLSHARHDXCSA-GOSISDBHSA-N 0 0 449.916 2.422 40 30 IEEBRN CC(=O)OC[C@@H](OC(C)=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000118934908 519756122 /nfs/dbraw/zinc/75/61/22/519756122.db2.gz PGNUSCYOMSFGDE-QQIMNDNASA-N 0 0 446.540 2.491 40 30 IEEBRN CCOc1ccc(C(=O)C2C(C(=O)OC)=Nc3nnnn3[C@H]2c2ccccc2OC)cc1 ZINC000010232100 520874079 /nfs/dbraw/zinc/87/40/79/520874079.db2.gz BNYHOWOQSXKMHI-IBGZPJMESA-N 0 0 435.440 2.405 40 30 IEEBRN CCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nc2c1c(=O)n(C)c(=O)n2C ZINC000035312946 521634311 /nfs/dbraw/zinc/63/43/11/521634311.db2.gz WYSAODSRXSTQSO-UHFFFAOYSA-N 0 0 446.558 2.125 40 30 IEEBRN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C ZINC000012559496 523491284 /nfs/dbraw/zinc/49/12/84/523491284.db2.gz UXMNTIQAECHWQO-AWQFTUOYSA-N 0 0 449.309 2.232 40 30 IEEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1 ZINC000017096450 523970450 /nfs/dbraw/zinc/97/04/50/523970450.db2.gz DMQUVFSCTFXRJK-OYYNGEPBSA-N 0 0 429.469 2.195 40 30 IEEBRN COc1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000105349375 524381346 /nfs/dbraw/zinc/38/13/46/524381346.db2.gz DSHDCRRFFWBCGC-ACAJAVPFSA-N 0 0 430.935 2.129 40 30 IEEBRN Cc1ccc(-n2c(=O)/c(=C\c3ccccc3OC(F)F)s/c2=C(/C#N)C(N)=O)c(C)c1 ZINC000012566820 525892589 /nfs/dbraw/zinc/89/25/89/525892589.db2.gz VGHYAHLJSBRSHJ-PUKYQLJISA-N 0 0 441.459 2.106 40 30 IEEBRN O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000085539575 526981198 /nfs/dbraw/zinc/98/11/98/526981198.db2.gz HLQVODBTNRTSEF-VGHMCYQWSA-N 0 0 446.506 2.096 40 30 IEEBRN O=C(CSc1nnc(NN=Cc2ccccc2O)[nH]1)NCc1ccc2c(c1)OCO2 ZINC000020494512 527049603 /nfs/dbraw/zinc/04/96/03/527049603.db2.gz NGZLFZDAQSWXFG-ZVBGSRNCSA-N 0 0 426.458 2.094 40 30 IEEBRN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)[C@@H]1CCCO1 ZINC000009581040 527662693 /nfs/dbraw/zinc/66/26/93/527662693.db2.gz WJGSJRXISYOYFK-ALTPTNCPSA-N 0 0 445.360 2.230 40 30 IEEBRN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C ZINC000003882066 555950853 /nfs/dbraw/zinc/95/08/53/555950853.db2.gz AKUJBENLRBOFTD-HRUDOODVSA-N 0 0 434.504 2.467 40 30 IEEBRN COc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)OC(C)C ZINC000408605251 555966216 /nfs/dbraw/zinc/96/62/16/555966216.db2.gz XXOQDVBFLHJRGF-BHGWPJFGSA-N 0 0 447.467 2.237 40 30 IEEBRN CC[C@@H](C)Oc1ccccc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000408600926 555969116 /nfs/dbraw/zinc/96/91/16/555969116.db2.gz HHMGWWPSFBNPQX-BXDFRRGMSA-N 0 0 441.536 2.168 40 30 IEEBRN COc1cc(CN=Nc2nc3nonc3nc2Nc2ccc(F)cc2)ccc1OC(C)=O ZINC000408720620 556147768 /nfs/dbraw/zinc/14/77/68/556147768.db2.gz AJKHIYKMKSRXOQ-YVNNLAQVSA-N 0 0 437.391 2.119 40 30 IEEBRN COc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1[N+](=O)[O-] ZINC000408735574 556202772 /nfs/dbraw/zinc/20/27/72/556202772.db2.gz SXRIDAOCUDWFHP-KGENOOAVSA-N 0 0 442.480 2.061 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 ZINC000224815072 556654811 /nfs/dbraw/zinc/65/48/11/556654811.db2.gz IGAAAWLWZLZPRF-HNNXBMFYSA-N 0 0 431.514 2.404 40 30 IEEBRN O=C(COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)N1CCOCC1 ZINC000409016119 556921160 /nfs/dbraw/zinc/92/11/60/556921160.db2.gz UPWYXRVDIODDFP-NDENLUEZSA-N 0 0 429.389 2.187 40 30 IEEBRN COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409356684 557084214 /nfs/dbraw/zinc/08/42/14/557084214.db2.gz HCNOSFBBXILMJY-JTQLQIEISA-N 0 0 446.803 2.486 40 30 IEEBRN COc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1OC ZINC000103979624 557141029 /nfs/dbraw/zinc/14/10/29/557141029.db2.gz PDTLBNIZVRAQTE-KRWDZBQOSA-N 0 0 431.448 2.266 40 30 IEEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3cc(Cl)cc(OC)c3OC)N2N1 ZINC000588226900 557153714 /nfs/dbraw/zinc/15/37/14/557153714.db2.gz MULQVJJPLBDAEQ-IBGZPJMESA-N 0 0 442.928 2.419 40 30 IEEBRN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009926808 557194167 /nfs/dbraw/zinc/19/41/67/557194167.db2.gz FUOLSLZCVNASOQ-INIZCTEOSA-N 0 0 425.441 2.194 40 30 IEEBRN Cc1cc(Nc2nc(C(=O)NCc3ccnnc3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1 ZINC000585294859 557269343 /nfs/dbraw/zinc/26/93/43/557269343.db2.gz VPKZYNLMTJRJDT-MRXNPFEDSA-N 0 0 449.544 2.408 40 30 IEEBRN Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101305903 557287213 /nfs/dbraw/zinc/28/72/13/557287213.db2.gz UMOQDGJZZPFBIL-SHAAHDTPSA-N 0 0 439.559 2.121 40 30 IEEBRN Cc1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101312183 557288871 /nfs/dbraw/zinc/28/88/71/557288871.db2.gz HWCIOUZDWTUTJA-SHAAHDTPSA-N 0 0 439.559 2.121 40 30 IEEBRN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000101317921 557290703 /nfs/dbraw/zinc/29/07/03/557290703.db2.gz YZWCKPQXDRTWHX-MSBDTBHYSA-N 0 0 430.507 2.259 40 30 IEEBRN C=CCSc1nnc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)s1 ZINC000223791731 557370460 /nfs/dbraw/zinc/37/04/60/557370460.db2.gz AIUWEWKVVMODGM-UHFFFAOYSA-N 0 0 444.560 2.238 40 30 IEEBRN CO[C@]12[C@@H](O)C[C@@]3(C)[C@@H](CC[C@]3(O)C(=O)COC(C)=O)[C@@H]1CCC1=CC(=O)CC[C@@]12C ZINC000118935473 557407398 /nfs/dbraw/zinc/40/73/98/557407398.db2.gz ZFYLDNFHXRPUCP-IYQKUMFPSA-N 0 0 434.529 2.121 40 30 IEEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC ZINC000102009501 557457299 /nfs/dbraw/zinc/45/72/99/557457299.db2.gz GSYGUCCAFNGZAZ-ORPRQENYSA-N 0 0 443.496 2.498 40 30 IEEBRN CCN(CC)c1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c(O)c1 ZINC000059514410 557826993 /nfs/dbraw/zinc/82/69/93/557826993.db2.gz ZXUGLGZMXFKIHR-XQNSMLJCSA-N 0 0 440.552 2.306 40 30 IEEBRN CC(=O)Nc1cccc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)c1 ZINC000015933670 563018382 /nfs/dbraw/zinc/01/83/82/563018382.db2.gz CVRQKKYOBRYTPB-ZMOGYAJESA-N 0 0 427.413 2.296 40 30 IEEBRN C#CCOc1ccc(CN2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1OC ZINC000019497579 568854096 /nfs/dbraw/zinc/85/40/96/568854096.db2.gz VJMUBPNLXFUPRA-CALCHBBNSA-N 0 0 438.528 2.375 40 30 IEEBRN C=CCN1CCN(C(=O)[C@@H]2CC(=O)N(CC)C2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000257326024 568922125 /nfs/dbraw/zinc/92/21/25/568922125.db2.gz WVLUDNOOOZHTMA-PKTZIBPZSA-N 0 0 446.551 2.385 40 30 IEEBRN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1 ZINC000036627635 569125020 /nfs/dbraw/zinc/12/50/20/569125020.db2.gz GSIVUHZYPWNKBR-UHFFFAOYSA-N 0 0 447.561 2.378 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C ZINC000227204336 569183188 /nfs/dbraw/zinc/18/31/88/569183188.db2.gz IEVGJJVXALPPKZ-HRWDQCIQSA-N 0 0 429.561 2.077 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245229949 569205386 /nfs/dbraw/zinc/20/53/86/569205386.db2.gz ISEBNPVAKKZAKL-PHGOAHNDSA-N 0 0 441.572 2.221 40 30 IEEBRN C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)[C@]12c1cc(Br)ccc1NC2=O ZINC000008767543 569290507 /nfs/dbraw/zinc/29/05/07/569290507.db2.gz VDURBAZJARKANE-LJQANCHMSA-N 0 0 449.257 2.016 40 30 IEEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cc(Br)c(O)c(OC)c1 ZINC000009559961 569297330 /nfs/dbraw/zinc/29/73/30/569297330.db2.gz NXSISCUBSDSTEL-UYNUJQBQSA-N 0 0 438.274 2.419 40 30 IEEBRN Cc1ccc2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc2c1C ZINC000020151300 569336250 /nfs/dbraw/zinc/33/62/50/569336250.db2.gz ILWYJFDKRJZIMO-UHFFFAOYSA-N 0 0 426.590 2.322 40 30 IEEBRN Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cccc(C#N)c3)cc2)[C@H]1CO ZINC000072321515 291337285 /nfs/dbraw/zinc/33/72/85/291337285.db2.gz GWDOHABPFLKVFD-NFBKMPQASA-N 0 0 445.479 2.005 40 30 biogenic,in-vitro IEEBRN C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](O)[C@H]12 ZINC000068601773 518668076 /nfs/dbraw/zinc/66/80/76/518668076.db2.gz ZVRWSEZXTHNRRP-CFOKTCQFSA-N 0 0 430.497 2.308 40 30 IEEBRN CC(C)(C)NNC(=Cc1occc(=O)c1O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102946989 518705113 /nfs/dbraw/zinc/70/51/13/518705113.db2.gz XVOMJAHJARLQPW-UDWIEESQSA-N 0 0 433.377 2.087 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C ZINC000227140176 518844456 /nfs/dbraw/zinc/84/44/56/518844456.db2.gz HFRKEIRSJBYMLJ-KFSYTDGLSA-N 0 0 443.588 2.323 40 30 IEEBRN C=CCOc1ccc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)cc1OC ZINC000041083972 519012623 /nfs/dbraw/zinc/01/26/23/519012623.db2.gz GHMVKGMJYQVTSS-DTPIYVASSA-N 0 0 434.499 2.271 40 30 IEEBRN CCOP(=O)(OCC)/C(=C\NC(=S)N/N=C1\C(=O)Nc2ccccc21)C(=O)OC ZINC000017223110 520242699 /nfs/dbraw/zinc/24/26/99/520242699.db2.gz VYQBRQQSMKGJRL-RAXLEYEMSA-N 0 0 440.418 2.087 40 30 IEEBRN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCO)cc1 ZINC000036619613 522170810 /nfs/dbraw/zinc/17/08/10/522170810.db2.gz BINLYXDKAPTXDA-IBGZPJMESA-N 0 0 425.437 2.443 40 30 IEEBRN COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1 ZINC000102959726 522828988 /nfs/dbraw/zinc/82/89/88/522828988.db2.gz VLJVEODFXIERRF-ZZZRMYSXSA-N 0 0 426.498 2.459 40 30 IEEBRN COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1 ZINC000021334083 522830264 /nfs/dbraw/zinc/83/02/64/522830264.db2.gz VLJVEODFXIERRF-KRJGEVQMSA-N 0 0 426.498 2.459 40 30 IEEBRN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)cc1 ZINC000012520686 523448711 /nfs/dbraw/zinc/44/87/11/523448711.db2.gz DLWUGPQSWPMFJT-ZMOGYAJESA-N 0 0 432.484 2.245 40 30 IEEBRN CN(C)/C=C(\C(=O)C(F)(F)F)c1nnnn1-c1ccc(I)cc1 ZINC000035196447 523967875 /nfs/dbraw/zinc/96/78/75/523967875.db2.gz MQQYZFMNOIOXEW-JXMROGBWSA-N 0 0 437.163 2.301 40 30 IEEBRN COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1 ZINC000013565692 524512467 /nfs/dbraw/zinc/51/24/67/524512467.db2.gz ZKCVUTLDDYSHCM-QFIPXVFZSA-N 0 0 449.555 2.411 40 30 IEEBRN Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312550 524530853 /nfs/dbraw/zinc/53/08/53/524530853.db2.gz QSFSGRNYJXNWCY-RYQOADHGSA-N 0 0 439.559 2.121 40 30 IEEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000085539578 527228788 /nfs/dbraw/zinc/22/87/88/527228788.db2.gz OHRGGHIRDVXVKE-CZHUJUOQSA-N 0 0 448.497 2.399 40 30 IEEBRN O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cc[nH+]cc1 ZINC000408537672 555781813 /nfs/dbraw/zinc/78/18/13/555781813.db2.gz WPKUHENQMITWQH-CYBMUJFWSA-N 0 0 434.193 2.288 40 30 IEEBRN C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OCC ZINC000408548519 555810151 /nfs/dbraw/zinc/81/01/51/555810151.db2.gz IBPTXZQYMGMDBL-NTUHNPAUSA-N 0 0 439.262 2.478 40 30 IEEBRN CCOc1cc([C@H]2C(C(=O)c3cccs3)C(C(=O)OC)=Nc3nnnn32)ccc1O ZINC000010232436 556327898 /nfs/dbraw/zinc/32/78/98/556327898.db2.gz ZMNIWLXAWUHQKI-INIZCTEOSA-N 0 0 427.442 2.164 40 30 IEEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]cn2)NC(=O)C=Cc2ccc3c(c2)OCO3)n1 ZINC000014729899 556436384 /nfs/dbraw/zinc/43/63/84/556436384.db2.gz DQRRMFRNIPWDHA-GQCTYLIASA-N 0 0 433.472 2.385 40 30 IEEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000032634893 556543191 /nfs/dbraw/zinc/54/31/91/556543191.db2.gz NEIYGZHRUXQCBD-RYQOADHGSA-N 0 0 439.559 2.203 40 30 IEEBRN COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000033562847 556565978 /nfs/dbraw/zinc/56/59/78/556565978.db2.gz IUUMZDBFMMUVCI-IBGZPJMESA-N 0 0 429.429 2.476 40 30 IEEBRN C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(OC)ccc2OC)n(C)c1=O ZINC000005252055 556826705 /nfs/dbraw/zinc/82/67/05/556826705.db2.gz JQMMAVHKYGIONN-CQSZACIVSA-N 0 0 425.489 2.278 40 30 IEEBRN Cc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408967438 556903273 /nfs/dbraw/zinc/90/32/73/556903273.db2.gz RKQRSXKSNUYVPN-LPYMAVHISA-N 0 0 446.554 2.362 40 30 IEEBRN COC(=O)C1=C(C)NC(=Cc2ccc(CNC(=O)C(=O)Nc3cc(C)cc(C)c3)o2)C1=O ZINC000409020480 556924606 /nfs/dbraw/zinc/92/46/06/556924606.db2.gz PTIKCMWVHZAOAP-VCHYOVAHSA-N 0 0 437.452 2.112 40 30 IEEBRN C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC)C2=O)cc1OC ZINC000409171733 556983730 /nfs/dbraw/zinc/98/37/30/556983730.db2.gz GCDOQYMVXFVKCU-XYOKQWHBSA-N 0 0 426.210 2.224 40 30 IEEBRN CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O ZINC000097972637 556993605 /nfs/dbraw/zinc/99/36/05/556993605.db2.gz IQVLXQGNLCPZCL-CYBMUJFWSA-N 0 0 443.497 2.182 40 30 IEEBRN COC(=O)COc1cc(Br)c(C=NN2C(=O)CSC2=S)cc1OC ZINC000409330289 557064690 /nfs/dbraw/zinc/06/46/90/557064690.db2.gz KNVYNSQGYNDVJE-BNCCVWRVSA-N 0 0 433.305 2.204 40 30 IEEBRN CC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409340813 557068513 /nfs/dbraw/zinc/06/85/13/557068513.db2.gz BHWDROAYMXMBKL-UHFFFAOYSA-N 0 0 426.385 2.223 40 30 IEEBRN CC(C)OC(=O)COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409345429 557081897 /nfs/dbraw/zinc/08/18/97/557081897.db2.gz INMDTTAFDDSZLA-UHFFFAOYSA-N 0 0 426.385 2.223 40 30 IEEBRN N#CCOc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1I ZINC000409362642 557082757 /nfs/dbraw/zinc/08/27/57/557082757.db2.gz SEHTYWSIWXLBSV-UHFFFAOYSA-N 0 0 446.204 2.491 40 30 IEEBRN C=CCSc1nnc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)s1 ZINC000222947978 557142923 /nfs/dbraw/zinc/14/29/23/557142923.db2.gz NNOLOXMNNKWOCG-UHFFFAOYSA-N 0 0 442.544 2.340 40 30 IEEBRN C=CCSC1=NC(=O)C2=c3cc(Br)ccc3=N[C@@H](c3cccc(C)n3)N2N1 ZINC000588226736 557153514 /nfs/dbraw/zinc/15/35/14/557153514.db2.gz WCFCCFALMMDKBP-QGZVFWFLSA-N 0 0 442.342 2.215 40 30 IEEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3cc(Cl)cc(OC)c3OC)N2N1 ZINC000588226901 557153692 /nfs/dbraw/zinc/15/36/92/557153692.db2.gz MULQVJJPLBDAEQ-LJQANCHMSA-N 0 0 442.928 2.419 40 30 IEEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OC)c1OC ZINC000106711033 557158660 /nfs/dbraw/zinc/15/86/60/557158660.db2.gz NRPHNQMKUPPFIM-ATVHPVEESA-N 0 0 432.498 2.327 40 30 IEEBRN C[C@@H](OC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O)C(=O)N(CCC#N)c1ccccc1 ZINC000108848513 557169518 /nfs/dbraw/zinc/16/95/18/557169518.db2.gz HRLANAQNEKYNDO-MFEFFIJZSA-N 0 0 440.500 2.366 40 30 IEEBRN C=CCOc1c(I)cc([C@H]2CC(=O)N=C3NC=NN32)cc1OC ZINC000038207060 557224506 /nfs/dbraw/zinc/22/45/06/557224506.db2.gz ULFDRQRUOASDHA-LLVKDONJSA-N 0 0 426.214 2.041 40 30 IEEBRN N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NC[C@@H]4COCCO4)cs3)n2)C1 ZINC000585294116 557233877 /nfs/dbraw/zinc/23/38/77/557233877.db2.gz OBPYVXGUJHAIFS-JKSUJKDBSA-N 0 0 442.545 2.130 40 30 IEEBRN N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NC[C@H]4COCCO4)cs3)n2)C1 ZINC000585294114 557233894 /nfs/dbraw/zinc/23/38/94/557233894.db2.gz OBPYVXGUJHAIFS-HOTGVXAUSA-N 0 0 442.545 2.130 40 30 IEEBRN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000101317918 557290798 /nfs/dbraw/zinc/29/07/98/557290798.db2.gz YZWCKPQXDRTWHX-YBTPXPDKSA-N 0 0 430.507 2.259 40 30 IEEBRN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)[C@H]1CCCO1 ZINC000105348894 557331027 /nfs/dbraw/zinc/33/10/27/557331027.db2.gz ZQQMDVTXFHNMRT-FXGRJCKZSA-N 0 0 445.360 2.230 40 30 IEEBRN Cc1c(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(C)c1/N=N\c1ccccc1 ZINC000104308844 568903094 /nfs/dbraw/zinc/90/30/94/568903094.db2.gz UPWGPMLIPLXQSD-UMEOLHAOSA-N 0 0 430.486 2.094 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3C)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1 ZINC000245230598 569205495 /nfs/dbraw/zinc/20/54/95/569205495.db2.gz VCFKDZZQTQOSSR-BHQAQYLNSA-N 0 0 435.524 2.329 40 30 IEEBRN CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1 ZINC000095871232 569250180 /nfs/dbraw/zinc/25/01/80/569250180.db2.gz JLZAERUVCODZQO-YAZMDYRTSA-N 0 0 446.540 2.469 40 30 IEEBRN C=CCOc1c(I)cc([C@@H]2CC(=O)N=C3NC=NN32)cc1OCC ZINC000038198619 569262145 /nfs/dbraw/zinc/26/21/45/569262145.db2.gz BXBMVTOUZGAZNQ-LBPRGKRZSA-N 0 0 440.241 2.431 40 30 IEEBRN N#Cc1ccc(NC[C@H]2CC[C@@]3(COCCN(S(=O)(=O)c4ccccc4F)C3)O2)nc1 ZINC000306131447 569286437 /nfs/dbraw/zinc/28/64/37/569286437.db2.gz KEQRKVGYPDBBMZ-DYESRHJHSA-N 0 0 446.504 2.143 40 30 IEEBRN CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1 ZINC000263591372 569470206 /nfs/dbraw/zinc/47/02/06/569470206.db2.gz YNDXUCZADRHECN-SKGSCGBUSA-N 0 0 434.504 2.419 40 30 IEEBRN C=CCOc1ccc(C(=O)N2CCC[C@H](c3c(S(C)(=O)=O)cnc4ncnn43)C2)cc1 ZINC000012158899 519026389 /nfs/dbraw/zinc/02/63/89/519026389.db2.gz WYUSIUPVNBZOQL-INIZCTEOSA-N 0 0 441.513 2.112 40 30 IEEBRN C=CCOc1ccc([C@H]2[C@H](C(=O)OCC)C(=O)C[C@](C)(O)[C@H]2C(=O)OCC)cc1OC ZINC000005541876 519049634 /nfs/dbraw/zinc/04/96/34/519049634.db2.gz CRRWQWUFWSNPQG-VAWZGJIGSA-N 0 0 434.485 2.426 40 30 IEEBRN CCCCCCC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)CCCCCC)=C(N2CC2)C1=O ZINC000104374040 519952856 /nfs/dbraw/zinc/95/28/56/519952856.db2.gz DGHMMLJLIHHGAO-UHFFFAOYSA-N 0 0 444.576 2.366 40 30 IEEBRN CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)cc1 ZINC000096306599 520855197 /nfs/dbraw/zinc/85/51/97/520855197.db2.gz SHDUFEVTZZPLBG-WYMPLXKRSA-N 0 0 436.447 2.455 40 30 IEEBRN CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2C(=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000005063284 523779187 /nfs/dbraw/zinc/77/91/87/523779187.db2.gz PNBPHQHQWIKLKD-KPACCLEDSA-N 0 0 434.466 2.124 40 30 IEEBRN Cc1[nH]c2ccc(F)cc2c1CCNC(N)=NS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000022625370 525428598 /nfs/dbraw/zinc/42/85/98/525428598.db2.gz UGTFZNFCMHQCEF-UHFFFAOYSA-N 0 0 432.477 2.222 40 30 IEEBRN COc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000095543849 526137885 /nfs/dbraw/zinc/13/78/85/526137885.db2.gz UJLKFFCRCPIVFG-XJUSPUEMSA-N 0 0 432.523 2.376 40 30 IEEBRN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)[C@H]1CCCO1 ZINC000105350537 527662883 /nfs/dbraw/zinc/66/28/83/527662883.db2.gz WJGSJRXISYOYFK-FXGRJCKZSA-N 0 0 445.360 2.230 40 30 IEEBRN CCOC(=O)C1=C(C(C)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(C)=O)=C(C(=O)OCC)N1 ZINC000001588797 555704495 /nfs/dbraw/zinc/70/44/95/555704495.db2.gz FIZVQNNENRAPIE-UHFFFAOYSA-N 0 0 430.413 2.094 40 30 IEEBRN C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCCOC)cc1)S(C)(=O)=O ZINC000408548446 555807123 /nfs/dbraw/zinc/80/71/23/555807123.db2.gz RTRHZLKMEKSFGC-UHFFFAOYSA-N 0 0 431.514 2.267 40 30 IEEBRN COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@H]2CC[C@H](O)[C@@]2(C)C[C@H]1OC(C)=O ZINC000014975141 556468002 /nfs/dbraw/zinc/46/80/02/556468002.db2.gz XLJORQYAOTYVQS-NULSBSRHSA-N 0 0 430.453 2.328 40 30 in-vitro IEEBRN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)[C@@H]1CCCO1 ZINC000015894373 556562019 /nfs/dbraw/zinc/56/20/19/556562019.db2.gz CFVLYUWEGWPWNV-KUWGAMMKSA-N 0 0 434.461 2.486 40 30 IEEBRN CCOc1cc(C=NNC(=N)c2nc3ccccc3[n+]([O-])c2N)cc(Br)c1O ZINC000016688236 556626034 /nfs/dbraw/zinc/62/60/34/556626034.db2.gz DVCCHLVZGDXHND-LSFURLLWSA-N 0 0 445.277 2.057 40 30 IEEBRN C=CCN(c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1)S(C)(=O)=O ZINC000224557029 556634557 /nfs/dbraw/zinc/63/45/57/556634557.db2.gz UZFZSWDWQHHYJX-UHFFFAOYSA-N 0 0 443.569 2.401 40 30 IEEBRN COc1ccc(/C=C2\NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1OC ZINC000016958329 556650991 /nfs/dbraw/zinc/65/09/91/556650991.db2.gz WXELTYCTUAXNJP-FCNLOUOCSA-N 0 0 436.445 2.447 40 30 IEEBRN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O ZINC000008926802 556852456 /nfs/dbraw/zinc/85/24/56/556852456.db2.gz QDUKIJSMOLJDNY-NRFANRHFSA-N 0 0 438.480 2.311 40 30 IEEBRN COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc1OC ZINC000408864460 556872997 /nfs/dbraw/zinc/87/29/97/556872997.db2.gz VZUKIMZYLLDXKY-GIJQJNRQSA-N 0 0 445.291 2.493 40 30 IEEBRN C#CCOc1cc(Br)c(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OC ZINC000408902046 556883415 /nfs/dbraw/zinc/88/34/15/556883415.db2.gz DWZMQCNMIYQXOD-XYOKQWHBSA-N 0 0 435.299 2.282 40 30 IEEBRN COc1ccc(CNC(=O)CSc2nnc(NN=Cc3cccc(OC)c3O)[nH]2)cc1 ZINC000020248716 557003404 /nfs/dbraw/zinc/00/34/04/557003404.db2.gz DMVUVOHCJUNNRY-SSDVNMTOSA-N 0 0 442.501 2.382 40 30 IEEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1OCC ZINC000409212430 557007130 /nfs/dbraw/zinc/00/71/30/557007130.db2.gz PZAOCMSMTFVZFF-JJBLJPBOSA-N 0 0 444.509 2.429 40 30 IEEBRN COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(I)c1O ZINC000409354516 557080898 /nfs/dbraw/zinc/08/08/98/557080898.db2.gz GTZUENRDVPXCIV-UHFFFAOYSA-N 0 0 437.193 2.303 40 30 IEEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3cc([N+](=O)[O-])ccc3OCC)N2N1 ZINC000588226866 557153718 /nfs/dbraw/zinc/15/37/18/557153718.db2.gz GWSRXRZEBFVURI-IBGZPJMESA-N 0 0 437.481 2.056 40 30 IEEBRN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009926809 557194143 /nfs/dbraw/zinc/19/41/43/557194143.db2.gz FUOLSLZCVNASOQ-MRXNPFEDSA-N 0 0 425.441 2.194 40 30 IEEBRN CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@H](C5=CC(=O)OC5)C[C@@]4(O)[C@@H]3CC[C@@]2(O)C1 ZINC000169682283 557210257 /nfs/dbraw/zinc/21/02/57/557210257.db2.gz ZHKLYQHCORJNSY-SWGLQFOASA-N 0 0 446.540 2.469 40 30 IEEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/n1cnnc1 ZINC000100859880 557277505 /nfs/dbraw/zinc/27/75/05/557277505.db2.gz ORZIFGVQYIAYTN-IQQDNESTSA-N 0 0 435.307 2.319 40 30 IEEBRN Cc1cccc(C)c1NC(=O)[C@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N/NC(N)=S ZINC000104282605 557323975 /nfs/dbraw/zinc/32/39/75/557323975.db2.gz IGFALKNNOCNHBX-FTCHKQIRSA-N 0 0 437.525 2.238 40 30 IEEBRN Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(N3CCOCC3)o2)cc1 ZINC000059302490 557822231 /nfs/dbraw/zinc/82/22/31/557822231.db2.gz RZVQSEXGLLSUFO-WOJGMQOQSA-N 0 0 428.308 2.500 40 30 IEEBRN COc1ccc(OC)c(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1 ZINC000059514422 557827075 /nfs/dbraw/zinc/82/70/75/557827075.db2.gz PAKHJNVCTCPGEM-PXLXIMEGSA-N 0 0 427.509 2.162 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cccc(OC)c1)S(C)(=O)=O ZINC000220169585 568795440 /nfs/dbraw/zinc/79/54/40/568795440.db2.gz VGTPKRFVYCKXSO-OAHLLOKOSA-N 0 0 431.514 2.404 40 30 IEEBRN C#Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@@H]3C(=O)N(c4cccc(C#C)c4)C(=O)[C@H]32)c1 ZINC000005892458 568804788 /nfs/dbraw/zinc/80/47/88/568804788.db2.gz FQMQJOTYMKWZHX-SATBIADZSA-N 0 0 446.462 2.376 40 30 IEEBRN COC(=O)C(=O)N[C@H](n1nnc2ccccc21)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000101673066 568849261 /nfs/dbraw/zinc/84/92/61/568849261.db2.gz MQWIHJGWZLDZND-LLVKDONJSA-N 0 0 434.243 2.390 40 30 IEEBRN C#Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@H]3C(=O)N(c4cccc(C#C)c4)C(=O)[C@H]32)c1 ZINC000017196094 568851215 /nfs/dbraw/zinc/85/12/15/568851215.db2.gz FQMQJOTYMKWZHX-BCSMNWKXSA-N 0 0 446.462 2.376 40 30 IEEBRN CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@]1(C)CCS(=O)(=O)C1 ZINC000019461278 568853954 /nfs/dbraw/zinc/85/39/54/568853954.db2.gz XVLRTMZPXMSJIV-HSZRJFAPSA-N 0 0 434.521 2.316 40 30 IEEBRN Cc1c(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(C)c1/N=N\c1ccccc1 ZINC000104308838 568903105 /nfs/dbraw/zinc/90/31/05/568903105.db2.gz UPWGPMLIPLXQSD-ICDOJJBISA-N 0 0 430.486 2.094 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C ZINC000245229848 569205238 /nfs/dbraw/zinc/20/52/38/569205238.db2.gz HFRKEIRSJBYMLJ-BXYAPSSVSA-N 0 0 443.588 2.323 40 30 IEEBRN CCc1c(C)sc(NC(=O)C2=CC(c3cnn(C)c3C)=NS(=O)(=O)N2C)c1C#N ZINC000057742077 569284736 /nfs/dbraw/zinc/28/47/36/569284736.db2.gz AASRWLUFBIZLEX-UHFFFAOYSA-N 0 0 432.531 2.034 40 30 IEEBRN COCc1c(Br)c(C)n(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1C#N ZINC000409367484 569287444 /nfs/dbraw/zinc/28/74/44/569287444.db2.gz BIDDQFIMXPBYHE-UHFFFAOYSA-N 0 0 434.246 2.305 40 30 IEEBRN COCc1c(Br)c(C)n(CC(=O)Nc2cccc([N+](=O)[O-])c2)c(=O)c1C#N ZINC000409368983 569287480 /nfs/dbraw/zinc/28/74/80/569287480.db2.gz WDLRXOMMWUAZKL-UHFFFAOYSA-N 0 0 435.234 2.484 40 30 IEEBRN C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](O)[C@H]12 ZINC000068601764 518668095 /nfs/dbraw/zinc/66/80/95/518668095.db2.gz ZVRWSEZXTHNRRP-AGNJZYBXSA-N 0 0 430.497 2.308 40 30 IEEBRN C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]12 ZINC000068601776 518668698 /nfs/dbraw/zinc/66/86/98/518668698.db2.gz ZVRWSEZXTHNRRP-ZTFIXHSISA-N 0 0 430.497 2.308 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C ZINC000035314555 518844280 /nfs/dbraw/zinc/84/42/80/518844280.db2.gz IEVGJJVXALPPKZ-GKLLFLKISA-N 0 0 429.561 2.077 40 30 IEEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C ZINC000033939950 518847746 /nfs/dbraw/zinc/84/77/46/518847746.db2.gz HFRKEIRSJBYMLJ-VTSIRCTQSA-N 0 0 443.588 2.323 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OCC)c1)S(C)(=O)=O ZINC000022390718 518939950 /nfs/dbraw/zinc/93/99/50/518939950.db2.gz DSQTZOSXULRZIZ-UHFFFAOYSA-N 0 0 431.514 2.406 40 30 IEEBRN C=CCSc1nnc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)s1 ZINC000224305416 519089554 /nfs/dbraw/zinc/08/95/54/519089554.db2.gz QWMQCIHSKJLPBG-ZDUSSCGKSA-N 0 0 426.545 2.372 40 30 IEEBRN CCCCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000012558731 521370038 /nfs/dbraw/zinc/37/00/38/521370038.db2.gz WMGCVCYIBBDDSP-RGVLZGJSSA-N 0 0 433.310 2.442 40 30 IEEBRN CCn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000012558774 523211535 /nfs/dbraw/zinc/21/15/35/523211535.db2.gz XEDXHUWLZAYPHS-ZVHZXABRSA-N 0 0 432.484 2.479 40 30 IEEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC ZINC000012319949 523970394 /nfs/dbraw/zinc/97/03/94/523970394.db2.gz GSYGUCCAFNGZAZ-YHJVDBJQSA-N 0 0 443.496 2.498 40 30 IEEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1 ZINC000013483069 523970674 /nfs/dbraw/zinc/97/06/74/523970674.db2.gz XYVVKMQJERFTOD-OYYNGEPBSA-N 0 0 429.469 2.195 40 30 IEEBRN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000085539569 526981233 /nfs/dbraw/zinc/98/12/33/526981233.db2.gz HLQVODBTNRTSEF-YBTPXPDKSA-N 0 0 446.506 2.096 40 30 IEEBRN O=C(CSc1nnc(NN=Cc2ccc(O)cc2)[nH]1)Nc1ccc2c(c1)OCCO2 ZINC000020457368 527049642 /nfs/dbraw/zinc/04/96/42/527049642.db2.gz GIYMOZHHAYROKQ-KEBDBYFISA-N 0 0 426.458 2.458 40 30 IEEBRN COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc1 ZINC000013150523 536508679 /nfs/dbraw/zinc/50/86/79/536508679.db2.gz NJRHZQWQNMGUAC-HSZRJFAPSA-N 0 0 449.555 2.411 40 30 IEEBRN Clc1cccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1Cl ZINC000034798429 555509299 /nfs/dbraw/zinc/50/92/99/555509299.db2.gz GBBHGGGGKYSGAY-MTJSOVHGSA-N 0 0 438.319 2.298 40 30 IEEBRN CCOC(=O)C1=C(C(C)=O)C(c2ccc(OC)c(OC)c2)C(C(C)=O)=C(C(=O)OCC)N1 ZINC000001588857 555704462 /nfs/dbraw/zinc/70/44/62/555704462.db2.gz ZDOAYQREWXCARP-UHFFFAOYSA-N 0 0 445.468 2.203 40 30 IEEBRN COc1cc(CN=Nc2nc3nonc3nc2Nc2ccc(F)cc2)cc(OC)c1OC ZINC000408721680 556147453 /nfs/dbraw/zinc/14/74/53/556147453.db2.gz WXQXVXXQTYPZHV-YVNNLAQVSA-N 0 0 439.407 2.211 40 30 IEEBRN O=C(/C(=C\N1CCOCC1)c1nnnn1-c1ccc(Br)cc1)C(F)(F)F ZINC000016158859 556586059 /nfs/dbraw/zinc/58/60/59/556586059.db2.gz LCJJZCLQTZFCBV-FMIVXFBMSA-N 0 0 432.200 2.229 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC ZINC000225600665 556682802 /nfs/dbraw/zinc/68/28/02/556682802.db2.gz IUTWLUHLINNGCR-UHFFFAOYSA-N 0 0 445.541 2.433 40 30 IEEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C(=O)NC1=S ZINC000408901898 556882758 /nfs/dbraw/zinc/88/27/58/556882758.db2.gz IOPPDQMJYMSQRE-KPKJPENVSA-N 0 0 438.889 2.103 40 30 IEEBRN C=CCc1cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCC(=O)OC ZINC000408903507 556886071 /nfs/dbraw/zinc/88/60/71/556886071.db2.gz YWWCLJFSDOSOIO-LFIBNONCSA-N 0 0 444.509 2.178 40 30 IEEBRN C#CCOc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br ZINC000409049541 556932187 /nfs/dbraw/zinc/93/21/87/556932187.db2.gz WFXNNCZOLYVDRI-UHFFFAOYSA-N 0 0 444.104 2.138 40 30 IEEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)C1=O ZINC000409127377 556965899 /nfs/dbraw/zinc/96/58/99/556965899.db2.gz JGWANUOLLLUNOQ-KPKJPENVSA-N 0 0 425.235 2.088 40 30 IEEBRN C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O ZINC000409130494 556967508 /nfs/dbraw/zinc/96/75/08/556967508.db2.gz IDOLVAONUDPZNN-WUXMJOGZSA-N 0 0 425.235 2.088 40 30 IEEBRN COC(=O)COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br ZINC000409355352 557081350 /nfs/dbraw/zinc/08/13/50/557081350.db2.gz CEXGOVRZFUQLOO-UHFFFAOYSA-N 0 0 432.230 2.299 40 30 IEEBRN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccc(OCC(N)=O)cc1 ZINC000409360623 557086592 /nfs/dbraw/zinc/08/65/92/557086592.db2.gz BJLONGHWBPKRMU-UHFFFAOYSA-N 0 0 431.452 2.256 40 30 IEEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3cc4c(cc3Cl)OCO4)N2N1 ZINC000588225520 557152341 /nfs/dbraw/zinc/15/23/41/557152341.db2.gz RVDQRRZEBHKUAH-GOSISDBHSA-N 0 0 426.885 2.131 40 30 IEEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3cc([N+](=O)[O-])ccc3OCC)N2N1 ZINC000588226867 557153706 /nfs/dbraw/zinc/15/37/06/557153706.db2.gz GWSRXRZEBFVURI-LJQANCHMSA-N 0 0 437.481 2.056 40 30 IEEBRN C=CCOc1c(I)cc([C@@H]2CC(=O)N=C3NC=NN32)cc1OC ZINC000038207059 557224282 /nfs/dbraw/zinc/22/42/82/557224282.db2.gz ULFDRQRUOASDHA-NSHDSACASA-N 0 0 426.214 2.041 40 30 IEEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/n1cnnc1 ZINC000100859879 557277482 /nfs/dbraw/zinc/27/74/82/557277482.db2.gz ORZIFGVQYIAYTN-JEEMYIIMSA-N 0 0 435.307 2.319 40 30 IEEBRN COc1cc(OC)c(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000101310145 557288374 /nfs/dbraw/zinc/28/83/74/557288374.db2.gz KTQVUMHQQVFYFY-XJMNHYTNSA-N 0 0 430.935 2.369 40 30 IEEBRN COc1ccc(Cl)cc1N1/C(=N/C(=O)[C@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000105348688 557331153 /nfs/dbraw/zinc/33/11/53/557331153.db2.gz KTIFXPMXSGDWAX-ACAJAVPFSA-N 0 0 430.935 2.129 40 30 IEEBRN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)[C@H]1CCCO1 ZINC000105350940 557331176 /nfs/dbraw/zinc/33/11/76/557331176.db2.gz CFVLYUWEGWPWNV-QDSYXMFVSA-N 0 0 434.461 2.486 40 30 IEEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1 ZINC000101316532 557456530 /nfs/dbraw/zinc/45/65/30/557456530.db2.gz XYVVKMQJERFTOD-JLBUNGTFSA-N 0 0 429.469 2.195 40 30 IEEBRN COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)c(Cl)c1 ZINC000226082821 557804978 /nfs/dbraw/zinc/80/49/78/557804978.db2.gz MPZCDWAMJPWSHF-UHFFFAOYSA-N 0 0 437.905 2.348 40 30 IEEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCC(=O)OCC ZINC000059140005 557817179 /nfs/dbraw/zinc/81/71/79/557817179.db2.gz QUWSJWBVWKICEZ-UHFFFAOYSA-N 0 0 446.525 2.354 40 30 IEEBRN Cc1c(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(C)c1/N=N/c1ccccc1 ZINC000005956419 568739344 /nfs/dbraw/zinc/73/93/44/568739344.db2.gz UPWGPMLIPLXQSD-PYSPBMNBSA-N 0 0 430.486 2.094 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cccc(OC)c1)S(C)(=O)=O ZINC000220169659 568795390 /nfs/dbraw/zinc/79/53/90/568795390.db2.gz VGTPKRFVYCKXSO-HNNXBMFYSA-N 0 0 431.514 2.404 40 30 IEEBRN CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C ZINC000253697480 568850718 /nfs/dbraw/zinc/85/07/18/568850718.db2.gz FPVRUILUEYSIMD-HRNPSDPCSA-N 0 0 434.504 2.467 40 30 IEEBRN C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)c2nc[nH]n2)CCO1 ZINC000019016015 568852971 /nfs/dbraw/zinc/85/29/71/568852971.db2.gz WFGQTBLLHDJCDM-JOCHJYFZSA-N 0 0 437.525 2.289 40 30 IEEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C ZINC000033939949 568867114 /nfs/dbraw/zinc/86/71/14/568867114.db2.gz HFRKEIRSJBYMLJ-YKTCFIDNSA-N 0 0 443.588 2.323 40 30 IEEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000033939816 568867118 /nfs/dbraw/zinc/86/71/18/568867118.db2.gz ISEBNPVAKKZAKL-JFHULYJISA-N 0 0 441.572 2.221 40 30 IEEBRN CC(C)c1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)cc1 ZINC000102612451 568887367 /nfs/dbraw/zinc/88/73/67/568887367.db2.gz QVXIAZIZKQUEDW-HHUUSFLGSA-N 0 0 442.537 2.355 40 30 IEEBRN CCOC(=O)CSc1nnc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)s1 ZINC000104556328 568904467 /nfs/dbraw/zinc/90/44/67/568904467.db2.gz IVOAVHXRDVTWMH-UHFFFAOYSA-N 0 0 435.516 2.091 40 30 IEEBRN C=CCN1CCN(C(=O)[C@H]2CC(=O)N(CC)C2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000257326025 568922047 /nfs/dbraw/zinc/92/20/47/568922047.db2.gz WVLUDNOOOZHTMA-XZOQPEGZSA-N 0 0 446.551 2.385 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C ZINC000227204351 569183171 /nfs/dbraw/zinc/18/31/71/569183171.db2.gz IEVGJJVXALPPKZ-ZKEBBBNJSA-N 0 0 429.561 2.077 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C ZINC000245229904 569205241 /nfs/dbraw/zinc/20/52/41/569205241.db2.gz IEVGJJVXALPPKZ-DPOWKFIXSA-N 0 0 429.561 2.077 40 30 IEEBRN COCc1cc(C)n(CC(=O)Nc2cccc(I)c2)c(=O)c1C#N ZINC000409367980 569287542 /nfs/dbraw/zinc/28/75/42/569287542.db2.gz KYUDBJBTBJJTDJ-UHFFFAOYSA-N 0 0 437.237 2.418 40 30 IEEBRN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)[C@@H]1CCCO1 ZINC000009581043 569297334 /nfs/dbraw/zinc/29/73/34/569297334.db2.gz WJGSJRXISYOYFK-WMEAHMGQSA-N 0 0 445.360 2.230 40 30 IEEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cc(Br)c(O)c(OC)c1 ZINC000009559963 569297335 /nfs/dbraw/zinc/29/73/35/569297335.db2.gz NXSISCUBSDSTEL-FFTROKDMSA-N 0 0 438.274 2.419 40 30 IEEBRN N#Cc1ccc(S(=O)(=O)N2CCC3(CN(c4ccc5c(c4)OCO5)C3=O)CC2)cc1 ZINC000096202980 569386269 /nfs/dbraw/zinc/38/62/69/569386269.db2.gz AGAXAODHKIZRBZ-UHFFFAOYSA-N 0 0 425.466 2.105 40 30 IEEBRN N#Cc1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccccc2)c1 ZINC000004147619 291337554 /nfs/dbraw/zinc/33/75/54/291337554.db2.gz OULLCENZENUZRB-INDMIFKZSA-N 0 0 449.496 2.031 40 30 biogenic,in-vitro IEEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc2c(c1)OCO2 ZINC000020756363 518465248 /nfs/dbraw/zinc/46/52/48/518465248.db2.gz MRWBGSBNINEVRF-DEDYPNTBSA-N 0 0 448.457 2.181 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000022523578 518941408 /nfs/dbraw/zinc/94/14/08/518941408.db2.gz XVKPXQWFQLEACO-UHFFFAOYSA-N 0 0 443.525 2.017 40 30 IEEBRN CC(=O)Nc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1 ZINC000016321349 519729918 /nfs/dbraw/zinc/72/99/18/519729918.db2.gz FCDCHKPTPDRTLA-UHFFFAOYSA-N 0 0 437.275 2.042 40 30 IEEBRN CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@@H](C5=CC(=O)OC5)C[C@@]4(O)[C@@H]3CC[C@@]2(O)C1 ZINC000169682281 519758279 /nfs/dbraw/zinc/75/82/79/519758279.db2.gz ZHKLYQHCORJNSY-USSSAQHVSA-N 0 0 446.540 2.469 40 30 IEEBRN CCOc1cc([C@@H]2C(C(=O)c3cccs3)C(C(=O)OC)=Nc3nnnn32)ccc1O ZINC000010232435 520774102 /nfs/dbraw/zinc/77/41/02/520774102.db2.gz ZMNIWLXAWUHQKI-MRXNPFEDSA-N 0 0 427.442 2.164 40 30 IEEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000102010083 523970109 /nfs/dbraw/zinc/97/01/09/523970109.db2.gz ZMAOUEHDBVEGOX-ORPRQENYSA-N 0 0 443.496 2.498 40 30 IEEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)Cn1c(=O)cc[nH]c1=O ZINC000118934902 525350898 /nfs/dbraw/zinc/35/08/98/525350898.db2.gz ALHWWXWOGCHSJW-NKFOGFSFSA-N 0 0 440.540 2.369 40 30 IEEBRN C[C@H](C(=O)N(C)CCC#N)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020467258 525934576 /nfs/dbraw/zinc/93/45/76/525934576.db2.gz LASZHOMWXMJRPL-ILRDCQBQSA-N 0 0 441.576 2.406 40 30 biogenic,in-vitro IEEBRN O=S(=O)(N/N=C/c1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 ZINC000001617217 527202752 /nfs/dbraw/zinc/20/27/52/527202752.db2.gz RXDKVYZMLCDVMV-YHARCJFQSA-N 0 0 442.522 2.311 40 30 IEEBRN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F)[C@@H]1CCCO1 ZINC000015894372 527662844 /nfs/dbraw/zinc/66/28/44/527662844.db2.gz CFVLYUWEGWPWNV-AARORCSWSA-N 0 0 434.461 2.486 40 30 IEEBRN CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)S1 ZINC000009056892 555507808 /nfs/dbraw/zinc/50/78/08/555507808.db2.gz XTFIOBGGPAVNCX-YBEGLDIGSA-N 0 0 447.450 2.469 40 30 IEEBRN COc1ccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1 ZINC000009140685 555509662 /nfs/dbraw/zinc/50/96/62/555509662.db2.gz OALJWZQDMKWNSU-XSFVSMFZSA-N 0 0 434.474 2.460 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC ZINC000408705368 556113516 /nfs/dbraw/zinc/11/35/16/556113516.db2.gz DCTQKOOCYVVMLJ-UHFFFAOYSA-N 0 0 445.497 2.126 40 30 IEEBRN CC1(C)O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 ZINC000263591373 556338777 /nfs/dbraw/zinc/33/87/77/556338777.db2.gz YNDXUCZADRHECN-YDCBSZKSSA-N 0 0 434.504 2.419 40 30 IEEBRN COc1cc(Br)cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c1O ZINC000015009465 556482952 /nfs/dbraw/zinc/48/29/52/556482952.db2.gz GJQXIZDYQWOCKF-DNTJNYDQSA-N 0 0 426.246 2.375 40 30 IEEBRN COC(=O)C(NNC(C)(C)C)=C(C(=O)OC)C(=O)C(=O)Nc1cc(Cl)ccc1Cl ZINC000017214767 556673384 /nfs/dbraw/zinc/67/33/84/556673384.db2.gz DNMHDDPDFHRGTO-GLXUHCQUSA-N 0 0 446.287 2.207 40 30 IEEBRN Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)o2)cc1 ZINC000408766351 556829822 /nfs/dbraw/zinc/82/98/22/556829822.db2.gz CGCAVSZUSWNWBY-CIAFOILYSA-N 0 0 433.511 2.465 40 30 IEEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C1=O ZINC000409083579 556948146 /nfs/dbraw/zinc/94/81/46/556948146.db2.gz VJCAIZXIPJPFFD-GDNBJRDFSA-N 0 0 449.481 2.205 40 30 IEEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(N)=O)c1 ZINC000409284245 557048949 /nfs/dbraw/zinc/04/89/49/557048949.db2.gz UUGGGNJJMBVHKH-UHFFFAOYSA-N 0 0 429.274 2.468 40 30 IEEBRN COC(=O)COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] ZINC000409342228 557070009 /nfs/dbraw/zinc/07/00/09/557070009.db2.gz AOGPGZKUQLACKT-UHFFFAOYSA-N 0 0 432.776 2.098 40 30 IEEBRN CCOC(=O)COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409347942 557075880 /nfs/dbraw/zinc/07/58/80/557075880.db2.gz NTVFBFBKRSZHHX-UHFFFAOYSA-N 0 0 446.803 2.488 40 30 IEEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3cc(OC)c(OC)cc3Cl)N2N1 ZINC000588225425 557152094 /nfs/dbraw/zinc/15/20/94/557152094.db2.gz FCCSOJQMVBORDX-IBGZPJMESA-N 0 0 442.928 2.419 40 30 IEEBRN Cc1nc(Nc2nc(C(=O)NCc3ccnnc3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1 ZINC000585294381 557234268 /nfs/dbraw/zinc/23/42/68/557234268.db2.gz QKKPSQZIAIOFTH-MRXNPFEDSA-N 0 0 449.544 2.408 40 30 IEEBRN Cc1nc(Nc2nc(C(=O)NCc3ccnnc3)cs2)cc([C@H]2CCCN(CC#N)C2)n1 ZINC000585294377 557234299 /nfs/dbraw/zinc/23/42/99/557234299.db2.gz QKKPSQZIAIOFTH-INIZCTEOSA-N 0 0 449.544 2.408 40 30 IEEBRN CC(C)(C)OC(=O)N1Cc2ccc(NC(=O)CCC(=O)ON3C(=O)CCC3=O)cc2C1 ZINC000101096442 557282899 /nfs/dbraw/zinc/28/28/99/557282899.db2.gz WZVJNWFAQXSIHC-UHFFFAOYSA-N 0 0 431.445 2.263 40 30 IEEBRN CC(=O)O[C@@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@H](C5=CC(=O)OC5)C[C@@]4(O)[C@@H]3CC[C@]2(O)C1 ZINC000118913466 557404957 /nfs/dbraw/zinc/40/49/57/557404957.db2.gz ZHKLYQHCORJNSY-KMVKGXBRSA-N 0 0 446.540 2.469 40 30 IEEBRN CCOc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(N)=O ZINC000016688898 557475437 /nfs/dbraw/zinc/47/54/37/557475437.db2.gz XFPQVLQXRCEUPI-VROXFSQNSA-N 0 0 426.498 2.482 40 30 IEEBRN C=CCNC(=O)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1 ZINC000225477444 560042745 /nfs/dbraw/zinc/04/27/45/560042745.db2.gz PMZMCERAVDFWCW-UHFFFAOYSA-N 0 0 442.589 2.039 40 30 biogenic,in-vitro IEEBRN COc1cc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc(OC)c1 ZINC000019611461 563022796 /nfs/dbraw/zinc/02/27/96/563022796.db2.gz NSTYOCVAZKOPML-YDZHTSKRSA-N 0 0 430.413 2.355 40 30 IEEBRN Cc1cc(-c2cccc3ccccc32)c(C#N)c(=S)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000005956092 568739302 /nfs/dbraw/zinc/73/93/02/568739302.db2.gz KCKSNTWIIVFYIL-AHJNKEMKSA-N 0 0 438.505 2.190 40 30 IEEBRN C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)s1 ZINC000015318210 568828347 /nfs/dbraw/zinc/82/83/47/568828347.db2.gz XIVQNEAUPGXVDT-UHFFFAOYSA-N 0 0 439.588 2.005 40 30 IEEBRN C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)s1 ZINC000016008451 568828854 /nfs/dbraw/zinc/82/88/54/568828854.db2.gz ZJHWRRZFQPGZMD-UHFFFAOYSA-N 0 0 440.572 2.398 40 30 IEEBRN COC(=O)C(=O)N[C@@H](n1nnc2ccccc21)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000101673072 568849256 /nfs/dbraw/zinc/84/92/56/568849256.db2.gz MQWIHJGWZLDZND-NSHDSACASA-N 0 0 434.243 2.390 40 30 IEEBRN C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019015597 568852831 /nfs/dbraw/zinc/85/28/31/568852831.db2.gz XARRLUXQZVFTRS-IFMALSPDSA-N 0 0 432.524 2.043 40 30 IEEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000033939866 568867087 /nfs/dbraw/zinc/86/70/87/568867087.db2.gz MDMFAGFHCFEVOC-WGMIXOHXSA-N 0 0 449.551 2.088 40 30 IEEBRN COc1ccc(C=CC(=O)N[C@@H](C)C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc1 ZINC000009244952 568879661 /nfs/dbraw/zinc/87/96/61/568879661.db2.gz UZQXPMJVDQXMCK-MXLWSZSJSA-N 0 0 427.482 2.398 40 30 IEEBRN C/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)c(OC)c1OC ZINC000102960309 568891032 /nfs/dbraw/zinc/89/10/32/568891032.db2.gz DXYIHNKNBGHIII-ILMMAIJJSA-N 0 0 442.497 2.460 40 30 IEEBRN C=CCN1CCN(C(=O)[C@@H]2CC(=O)N(CC)C2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000257326022 568922161 /nfs/dbraw/zinc/92/21/61/568922161.db2.gz WVLUDNOOOZHTMA-DHIUTWEWSA-N 0 0 446.551 2.385 40 30 IEEBRN Cc1c(/N=C/C(=O)CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(=O)n(-c2ccccc2)n1C ZINC000017610783 569190926 /nfs/dbraw/zinc/19/09/26/569190926.db2.gz IALZBHHXPXCZRN-VCHPKRTFSA-N 0 0 445.523 2.037 40 30 IEEBRN C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OC ZINC000107734618 569251066 /nfs/dbraw/zinc/25/10/66/569251066.db2.gz JNUDAZXSAZAFRU-KPKJPENVSA-N 0 0 425.235 2.088 40 30 IEEBRN COc1nc(N=NCc2ccccc2OC(=O)c2ccccc2)nc(N2CCOCC2)n1 ZINC000033744801 569261902 /nfs/dbraw/zinc/26/19/02/569261902.db2.gz YVABHHAKXSZJCC-HZHRSRAPSA-N 0 0 434.456 2.382 40 30 IEEBRN C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)[C@@]12c1cc(Br)ccc1NC2=O ZINC000008767541 569290528 /nfs/dbraw/zinc/29/05/28/569290528.db2.gz VDURBAZJARKANE-IBGZPJMESA-N 0 0 449.257 2.016 40 30 IEEBRN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)[C@@H]1CCCO1 ZINC000008974705 569292706 /nfs/dbraw/zinc/29/27/06/569292706.db2.gz RMOXPADIDZBKBE-AARORCSWSA-N 0 0 434.461 2.486 40 30 IEEBRN COc1ccc2nc(NCCCNC(=S)NCCCN3CCOCC3)c(C#N)cc2c1 ZINC000020151325 569336326 /nfs/dbraw/zinc/33/63/26/569336326.db2.gz JAXANBPRNAVWLB-UHFFFAOYSA-N 0 0 442.589 2.103 40 30 IEEBRN C=CCn1c(=O)c2cc3c(cc2nc1N1CCN(C(=O)c2ccccc2)CC1)OCCO3 ZINC000028556037 519158771 /nfs/dbraw/zinc/15/87/71/519158771.db2.gz RIMHBZQZSXJRLS-UHFFFAOYSA-N 0 0 432.480 2.316 40 30 IEEBRN CCCn1c(N=NCc2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C ZINC000012551623 521632151 /nfs/dbraw/zinc/63/21/51/521632151.db2.gz VJQSNNADQQSGTO-KEBDBYFISA-N 0 0 449.309 2.061 40 30 IEEBRN COC(=O)C(NNC(C)(C)C)=C(C(=O)OC)C(=O)C(=O)Nc1cc(Cl)ccc1Cl ZINC000102958521 522739210 /nfs/dbraw/zinc/73/92/10/522739210.db2.gz DNMHDDPDFHRGTO-JEHRSMSHSA-N 0 0 446.287 2.207 40 30 IEEBRN COc1nc(N=NCc2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc(N2CCOCC2)n1 ZINC000008691408 524977023 /nfs/dbraw/zinc/97/70/23/524977023.db2.gz AAMYPSGMIHVGNJ-UDWIEESQSA-N 0 0 425.405 2.331 40 30 IEEBRN COc1nc(N=NCc2cc([N+](=O)[O-])c(Cl)cc2Cl)nc(N2CCOCC2)n1 ZINC000008935055 524979138 /nfs/dbraw/zinc/97/91/38/524979138.db2.gz POUNEPPICHCMLN-QGMBQPNBSA-N 0 0 428.236 2.378 40 30 IEEBRN N=C(NN=Cc1cccc([N+](=O)[O-])c1)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000013303592 526825949 /nfs/dbraw/zinc/82/59/49/526825949.db2.gz SZKUSDNLAVRFBT-VYXQJKENSA-N 0 0 442.413 2.427 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1 ZINC000408705546 556111654 /nfs/dbraw/zinc/11/16/54/556111654.db2.gz IHTKXRIYNFJILB-UHFFFAOYSA-N 0 0 431.514 2.011 40 30 IEEBRN CN(C)c1ccc(C=[NH+][N-]c2nc(NCc3ccccc3)nc(N(C)C)n2)cc1[N+](=O)[O-] ZINC000408718092 556140186 /nfs/dbraw/zinc/14/01/86/556140186.db2.gz IXMBNIWXKVGQRC-OEAKJJBVSA-N 0 0 435.492 2.392 40 30 IEEBRN NC(=S)NN=C(CC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ncc([N+](=O)[O-])s1 ZINC000017195671 556672603 /nfs/dbraw/zinc/67/26/03/556672603.db2.gz PCMUBDCHCBHFNF-NVMNQCDNSA-N 0 0 437.419 2.010 40 30 IEEBRN COc1ccc(/C=C2/NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1OC ZINC000017221875 556673669 /nfs/dbraw/zinc/67/36/69/556673669.db2.gz WXELTYCTUAXNJP-SROZLARBSA-N 0 0 436.445 2.447 40 30 IEEBRN CCOc1cc(C=NN2C(=S)N=NC2CC)cc(Br)c1OCC(N)=O ZINC000408853122 556870246 /nfs/dbraw/zinc/87/02/46/556870246.db2.gz LTNXGVUBPZFMDE-CNHKJKLMSA-N 0 0 428.312 2.037 40 30 IEEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OCC(=O)N1CCOCC1 ZINC000409009207 556917350 /nfs/dbraw/zinc/91/73/50/556917350.db2.gz BZKGDFUNZJGOSN-WSDLNYQXSA-N 0 0 429.433 2.072 40 30 IEEBRN CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)o1 ZINC000409125137 556964693 /nfs/dbraw/zinc/96/46/93/556964693.db2.gz JEOYSMZHYZCTID-ATVHPVEESA-N 0 0 430.511 2.217 40 30 IEEBRN C#CCOc1c(I)cc(/C=C2/NC(=O)N(C)C2=O)cc1OCC ZINC000409192034 556991960 /nfs/dbraw/zinc/99/19/60/556991960.db2.gz SWINDBJVPREWSQ-XYOKQWHBSA-N 0 0 426.210 2.224 40 30 IEEBRN C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)SC1=S ZINC000409201461 557000517 /nfs/dbraw/zinc/00/05/17/557000517.db2.gz NEZBHZNJPYVXDX-SFQUDFHCSA-N 0 0 434.539 2.320 40 30 IEEBRN COC(=O)[C@@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] ZINC000409346196 557082313 /nfs/dbraw/zinc/08/23/13/557082313.db2.gz LIAGPMRMQHPABN-SNVBAGLBSA-N 0 0 446.803 2.486 40 30 IEEBRN Cc1cc(Nc2nc(C(=O)N3CCC(O)CC3)cs2)nc([C@H]2CCCN(CC#N)C2)n1 ZINC000585295013 557270110 /nfs/dbraw/zinc/27/01/10/557270110.db2.gz YBWVRKRNNUTCJA-HNNXBMFYSA-N 0 0 441.561 2.285 40 30 IEEBRN CN(C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101299976 557286056 /nfs/dbraw/zinc/28/60/56/557286056.db2.gz DLSFOPHBFKHDCH-YTCPRFGJSA-N 0 0 445.566 2.433 40 30 IEEBRN COc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313406 557289553 /nfs/dbraw/zinc/28/95/53/557289553.db2.gz UJLKFFCRCPIVFG-CQOSDQHZSA-N 0 0 432.523 2.376 40 30 IEEBRN COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318718 557291239 /nfs/dbraw/zinc/29/12/39/557291239.db2.gz RFONJIXBOMSLBV-ZYGCFWSJSA-N 0 0 432.523 2.376 40 30 IEEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)s1 ZINC000223825249 557372272 /nfs/dbraw/zinc/37/22/72/557372272.db2.gz LEJAPUZVKAWTFH-UHFFFAOYSA-N 0 0 431.540 2.207 40 30 IEEBRN CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@H](C5=CC(=O)OC5)C[C@@]4(O)[C@@H]3CC[C@]2(O)C1 ZINC000118913467 557405004 /nfs/dbraw/zinc/40/50/04/557405004.db2.gz ZHKLYQHCORJNSY-KPYWCFQOSA-N 0 0 446.540 2.469 40 30 IEEBRN CO[C@]12[C@H](O)C[C@@]3(C)[C@@H](CC[C@]3(O)C(=O)COC(C)=O)[C@@H]1CCC1=CC(=O)CC[C@@]12C ZINC000118935475 557407675 /nfs/dbraw/zinc/40/76/75/557407675.db2.gz ZFYLDNFHXRPUCP-VEMDTOQDSA-N 0 0 434.529 2.121 40 30 IEEBRN Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(CC#N)cc1 ZINC000226053605 557802997 /nfs/dbraw/zinc/80/29/97/557802997.db2.gz SKRWBWRLCKHCSW-UHFFFAOYSA-N 0 0 429.498 2.100 40 30 IEEBRN C=CC(C)(C)[C@@]12CC(=O)C(=O)N3C(=Cc4c[nH]cn4)C(=O)N[C@@]31N(OC)c1ccccc12 ZINC000031164016 560090320 /nfs/dbraw/zinc/09/03/20/560090320.db2.gz JTJJJLSLKZFEPJ-MHTWHAOXSA-N 0 0 433.468 2.350 40 30 biogenic,in-vitro IEEBRN N#Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@H]3C(=O)N(c4cccc(C#N)c4)C(=O)[C@@H]32)c1 ZINC000005892481 568738414 /nfs/dbraw/zinc/73/84/14/568738414.db2.gz GZQWFNJRACDGTN-JZHHSBMOSA-N 0 0 448.438 2.157 40 30 IEEBRN CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C ZINC000253697499 568850772 /nfs/dbraw/zinc/85/07/72/568850772.db2.gz FPVRUILUEYSIMD-UAACKJFZSA-N 0 0 434.504 2.467 40 30 IEEBRN C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019015601 568852851 /nfs/dbraw/zinc/85/28/51/568852851.db2.gz XARRLUXQZVFTRS-RBBKRZOGSA-N 0 0 432.524 2.043 40 30 IEEBRN C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccn(C)n2)C1 ZINC000019290866 568853517 /nfs/dbraw/zinc/85/35/17/568853517.db2.gz ZFHCXSFSNKVVMK-VWLOTQADSA-N 0 0 427.508 2.307 40 30 IEEBRN C#CCOc1ccc(CN2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1OC ZINC000019497580 568854133 /nfs/dbraw/zinc/85/41/33/568854133.db2.gz VJMUBPNLXFUPRA-IRXDYDNUSA-N 0 0 438.528 2.375 40 30 IEEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000033939818 568867148 /nfs/dbraw/zinc/86/71/48/568867148.db2.gz ISEBNPVAKKZAKL-GBHCNSOCSA-N 0 0 441.572 2.221 40 30 IEEBRN Cn1c2nc(N=NCc3ccc(O)cc3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000009278477 568879895 /nfs/dbraw/zinc/87/98/95/568879895.db2.gz NLJALUBHGOQYRT-FOKLQQMPSA-N 0 0 438.875 2.287 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245229947 569205404 /nfs/dbraw/zinc/20/54/04/569205404.db2.gz ISEBNPVAKKZAKL-BHQAQYLNSA-N 0 0 441.572 2.221 40 30 IEEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1 ZINC000019638053 569217418 /nfs/dbraw/zinc/21/74/18/569217418.db2.gz VDDZWWJCBWYEOA-YHJVDBJQSA-N 0 0 443.496 2.498 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C ZINC000015609222 569225474 /nfs/dbraw/zinc/22/54/74/569225474.db2.gz AJMIYNCPRXOTQC-UHFFFAOYSA-N 0 0 443.525 2.184 40 30 IEEBRN C=CCOc1c(I)cc([C@H]2CC(=O)N=C3NC=NN32)cc1OCC ZINC000038198620 569262152 /nfs/dbraw/zinc/26/21/52/569262152.db2.gz BXBMVTOUZGAZNQ-GFCCVEGCSA-N 0 0 440.241 2.431 40 30 IEEBRN COCc1cc(C)n(CC(=O)Nc2ccc(I)cc2)c(=O)c1C#N ZINC000409372770 569287544 /nfs/dbraw/zinc/28/75/44/569287544.db2.gz QHCSYYVKFZXFEG-UHFFFAOYSA-N 0 0 437.237 2.418 40 30 IEEBRN CN(C)S(=O)(=O)N1CCC2(CC1)CN(C(=O)c1cccc(C#N)c1)Cc1ccccc12 ZINC000096242512 569387857 /nfs/dbraw/zinc/38/78/57/569387857.db2.gz MDSNCNMXWMWZSN-UHFFFAOYSA-N 0 0 438.553 2.354 40 30 IEEBRN Cn1cc(-c2nc3c(c(NC4CC4)n2)CN(S(=O)(=O)c2ccc(C#N)cc2)CC3)cn1 ZINC000096254222 569388018 /nfs/dbraw/zinc/38/80/18/569388018.db2.gz FFJBMVFSAJORPF-UHFFFAOYSA-N 0 0 435.513 2.070 40 30 IEEBRN CN(C)c1nc(=NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc(N2CCOCC2)[nH]1 ZINC000014920268 569582966 /nfs/dbraw/zinc/58/29/66/569582966.db2.gz UPLNWVZPOZZCQZ-FYJGNVAPSA-N 0 0 438.448 2.388 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245230137 518843690 /nfs/dbraw/zinc/84/36/90/518843690.db2.gz MDMFAGFHCFEVOC-XMLSHEPFSA-N 0 0 449.551 2.088 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245230134 518843776 /nfs/dbraw/zinc/84/37/76/518843776.db2.gz MDMFAGFHCFEVOC-RZFRIWOHSA-N 0 0 449.551 2.088 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C)ccc2O1 ZINC000038855800 518942031 /nfs/dbraw/zinc/94/20/31/518942031.db2.gz HZNFDSQBXFXHFQ-LJQANCHMSA-N 0 0 429.498 2.077 40 30 IEEBRN C=CCOc1ccc(C(=O)N2CCC[C@@H](c3c(S(C)(=O)=O)cnc4ncnn43)C2)cc1 ZINC000012158897 519025153 /nfs/dbraw/zinc/02/51/53/519025153.db2.gz WYUSIUPVNBZOQL-MRXNPFEDSA-N 0 0 441.513 2.112 40 30 IEEBRN C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1\SC(=S)N(CC)C1=O ZINC000033347471 519151973 /nfs/dbraw/zinc/15/19/73/519151973.db2.gz ZCDWLZBPKPFNTQ-JTFWXBGUSA-N 0 0 447.632 2.392 40 30 IEEBRN CC(C)Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000012559312 519487057 /nfs/dbraw/zinc/48/70/57/519487057.db2.gz SAJFQDYVBRNKBJ-AWQFTUOYSA-N 0 0 433.310 2.298 40 30 IEEBRN CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000037263681 520612405 /nfs/dbraw/zinc/61/24/05/520612405.db2.gz YNDXUCZADRHECN-YTEJHVNCSA-N 0 0 434.504 2.419 40 30 IEEBRN CCOc1cc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)ccc1OCC#N ZINC000096193327 520622417 /nfs/dbraw/zinc/62/24/17/520622417.db2.gz RNIRUKAHGRCETF-PDGQHHTCSA-N 0 0 440.481 2.441 40 30 IEEBRN COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCC(=O)N1CCOCC1 ZINC000035415607 522005391 /nfs/dbraw/zinc/00/53/91/522005391.db2.gz VGOQZEKCBWYYJN-HMAPJEAMSA-N 0 0 428.514 2.253 40 30 IEEBRN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCO)cc1 ZINC000036619612 522164240 /nfs/dbraw/zinc/16/42/40/522164240.db2.gz BINLYXDKAPTXDA-LJQANCHMSA-N 0 0 425.437 2.443 40 30 IEEBRN COc1cccc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)c1OCC#N ZINC000096193423 525764613 /nfs/dbraw/zinc/76/46/13/525764613.db2.gz OYODRJYSFAAOPP-ATVHPVEESA-N 0 0 426.454 2.051 40 30 IEEBRN Cc1cc(CNNC2=N[C@@H]3C(=N2)C(=O)N(C)C(=O)N3C)c(C)n1-c1cccc2ccccc21 ZINC000020507320 526093704 /nfs/dbraw/zinc/09/37/04/526093704.db2.gz ZAWBPETZNACRKX-CRDVGCOJSA-N 0 0 443.511 2.349 40 30 IEEBRN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000095116735 526482677 /nfs/dbraw/zinc/48/26/77/526482677.db2.gz DYYCHIKWQGTUOP-FQEVSTJZSA-N 0 0 442.491 2.466 40 30 IEEBRN CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000004744091 556009164 /nfs/dbraw/zinc/00/91/64/556009164.db2.gz KYVZRGYRHWSJFB-OOACPSMNSA-N 0 0 434.504 2.467 40 30 in-vitro IEEBRN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000006014641 556072113 /nfs/dbraw/zinc/07/21/13/556072113.db2.gz VPUPMNZZWROIRI-OYKKKHCWSA-N 0 0 447.455 2.226 40 30 IEEBRN COc1c(O)ccc(C=N[N-]c2nc(N(C)C)nc(NCc3ccccc3)[nH+]2)c1[N+](=O)[O-] ZINC000408718487 556141125 /nfs/dbraw/zinc/14/11/25/556141125.db2.gz RDGYWMZJXITHBU-WSDLNYQXSA-N 0 0 438.448 2.040 40 30 IEEBRN CC(=O)OC[C@H](OC(C)=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000031614566 556524872 /nfs/dbraw/zinc/52/48/72/556524872.db2.gz PGNUSCYOMSFGDE-AYFIDHIXSA-N 0 0 446.540 2.491 40 30 IEEBRN C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(OC)ccc2OC)n(C)c1=O ZINC000005252054 556826601 /nfs/dbraw/zinc/82/66/01/556826601.db2.gz JQMMAVHKYGIONN-AWEZNQCLSA-N 0 0 425.489 2.278 40 30 IEEBRN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O ZINC000008926801 556852521 /nfs/dbraw/zinc/85/25/21/556852521.db2.gz QDUKIJSMOLJDNY-OAQYLSRUSA-N 0 0 438.480 2.311 40 30 IEEBRN C=CCN1C(=O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C(C(=O)OC)=C1C ZINC000409020022 556924307 /nfs/dbraw/zinc/92/43/07/556924307.db2.gz LNDFRKFXACWIGA-CPNJWEJPSA-N 0 0 449.463 2.393 40 30 IEEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OC)c(OCC)c2)C1=O ZINC000409125349 556964962 /nfs/dbraw/zinc/96/49/62/556964962.db2.gz DYEAPUKFOGQVBS-MDWZMJQESA-N 0 0 439.262 2.478 40 30 IEEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)cc1OC ZINC000409210474 557005105 /nfs/dbraw/zinc/00/51/05/557005105.db2.gz IZOYLKOKXIFJDL-GDNBJRDFSA-N 0 0 438.889 2.160 40 30 IEEBRN COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O ZINC000409298522 557055048 /nfs/dbraw/zinc/05/50/48/557055048.db2.gz ZPOFPOOMIIRHSV-UHFFFAOYSA-N 0 0 445.273 2.222 40 30 IEEBRN CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409355832 557081757 /nfs/dbraw/zinc/08/17/57/557081757.db2.gz FGAZGEGLIIFOLK-GFCCVEGCSA-N 0 0 426.385 2.223 40 30 IEEBRN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1c2ccccc2N(C)C1=O ZINC000100191431 557111566 /nfs/dbraw/zinc/11/15/66/557111566.db2.gz CTIWXHBUSHYPDF-UZYVYHOESA-N 0 0 431.474 2.418 40 30 IEEBRN COCCN(C)C(=O)c1csc(Nc2cc(C3CCN(CC#N)CC3)nc(C)n2)n1 ZINC000585294350 557234284 /nfs/dbraw/zinc/23/42/84/557234284.db2.gz QBWGSOCIVZNCIJ-UHFFFAOYSA-N 0 0 429.550 2.407 40 30 IEEBRN Cc1cc(Nc2nc(C(=O)NCc3ccnnc3)cs2)nc([C@H]2CCCN(CC#N)C2)n1 ZINC000585294857 557269270 /nfs/dbraw/zinc/26/92/70/557269270.db2.gz VPKZYNLMTJRJDT-INIZCTEOSA-N 0 0 449.544 2.408 40 30 IEEBRN COc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101306908 557287429 /nfs/dbraw/zinc/28/74/29/557287429.db2.gz UPFYHTYAMDTRLR-IVLCKQPMSA-N 0 0 432.523 2.376 40 30 IEEBRN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C ZINC000101313236 557289509 /nfs/dbraw/zinc/28/95/09/557289509.db2.gz VYISHGSMMNOYHR-USHDUVECSA-N 0 0 447.376 2.314 40 30 IEEBRN CCN(CC)c1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000105350047 557331138 /nfs/dbraw/zinc/33/11/38/557331138.db2.gz ZJROHENWEBCPKV-POYDUOAFSA-N 0 0 437.587 2.313 40 30 IEEBRN COc1ccc(Cl)cc1N1/C(=N/C(=O)[C@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000105348691 557331157 /nfs/dbraw/zinc/33/11/57/557331157.db2.gz KTIFXPMXSGDWAX-DFBBZETLSA-N 0 0 430.935 2.129 40 30 IEEBRN COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(CC#N)cc1 ZINC000224100950 557560841 /nfs/dbraw/zinc/56/08/41/557560841.db2.gz WAMDUGUXZRGACF-UHFFFAOYSA-N 0 0 443.525 2.353 40 30 IEEBRN C#CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC ZINC000059139804 557816963 /nfs/dbraw/zinc/81/69/63/557816963.db2.gz HLZKURBSUHCARK-UHFFFAOYSA-N 0 0 437.315 2.459 40 30 IEEBRN COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CC[C@H](O)[C@@]2(C)C[C@H]1OC(C)=O ZINC000003935700 562939505 /nfs/dbraw/zinc/93/95/05/562939505.db2.gz XLJORQYAOTYVQS-OGCOKEDGSA-N 0 0 430.453 2.328 40 30 in-vitro IEEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O ZINC000222704817 568615477 /nfs/dbraw/zinc/61/54/77/568615477.db2.gz ZVPKWSUVWMXFLE-LJQANCHMSA-N 0 0 443.569 2.168 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000220409976 568795759 /nfs/dbraw/zinc/79/57/59/568795759.db2.gz GFFMKUPJIJZQSP-CQSZACIVSA-N 0 0 446.485 2.304 40 30 IEEBRN C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccnn2C)C1 ZINC000019289078 568853774 /nfs/dbraw/zinc/85/37/74/568853774.db2.gz UJDVIFCQKICIDM-VWLOTQADSA-N 0 0 427.508 2.307 40 30 IEEBRN O=C(NCCN1C(=O)CSC1=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1 ZINC000019399846 568853932 /nfs/dbraw/zinc/85/39/32/568853932.db2.gz ZDLUDPNCPLDXFY-UHFFFAOYSA-N 0 0 431.477 2.092 40 30 IEEBRN C=CCN1CCN(C(=O)[C@@H]2CC(=O)N(C)C2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019587301 568854786 /nfs/dbraw/zinc/85/47/86/568854786.db2.gz UBAISPJVRRXDCT-FGZHOGPDSA-N 0 0 446.551 2.242 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C ZINC000020244803 568855721 /nfs/dbraw/zinc/85/57/21/568855721.db2.gz NCQNMFSMZRPJGH-UHFFFAOYSA-N 0 0 444.557 2.471 40 30 IEEBRN COc1ccc(CSC[C@@H](NC(=O)OC(C)(C)C)C(=O)ON2C(=O)CCC2=O)cc1 ZINC000261508480 569174751 /nfs/dbraw/zinc/17/47/51/569174751.db2.gz TUACEEUEOQUMSU-OAHLLOKOSA-N 0 0 438.502 2.429 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C ZINC000245229847 569205295 /nfs/dbraw/zinc/20/52/95/569205295.db2.gz HFRKEIRSJBYMLJ-BLVLRDCBSA-N 0 0 443.588 2.323 40 30 IEEBRN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(C(=O)OC)=Nc3nnnn32)cc1 ZINC000010231907 569261599 /nfs/dbraw/zinc/26/15/99/569261599.db2.gz ZRNGQLBABCHYGI-LJQANCHMSA-N 0 0 435.440 2.405 40 30 IEEBRN CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1 ZINC000254458873 569365236 /nfs/dbraw/zinc/36/52/36/569365236.db2.gz XSFJVAJPIHIPKU-IEIXIPNZSA-N 0 0 434.504 2.275 40 30 IEEBRN Cc1cc(CNNC2=N[C@@H]3C(=N2)C(=O)N(C)C(=O)N3C)c(C)n1-c1cccc2ccccc21 ZINC000020507316 569369494 /nfs/dbraw/zinc/36/94/94/569369494.db2.gz ZAWBPETZNACRKX-JZEGZXMSSA-N 0 0 443.511 2.349 40 30 IEEBRN N#Cc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(C4CCOCC4)[C@@H]3CO)cc2)cc1 ZINC000072321525 291337553 /nfs/dbraw/zinc/33/75/53/291337553.db2.gz NUHUOEVJJGQQCS-FYYLOGMGSA-N 0 0 435.480 2.250 40 30 biogenic,in-vitro IEEBRN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000005220290 518469375 /nfs/dbraw/zinc/46/93/75/518469375.db2.gz ZQIFJVLALMSVMO-ZMOGYAJESA-N 0 0 433.428 2.216 40 30 IEEBRN C/C(=N\OCC(=O)OCC(=O)Nc1ccc(C(=O)N(C)C)cc1)c1ccc2c(c1)OCO2 ZINC000012932787 518471107 /nfs/dbraw/zinc/47/11/07/518471107.db2.gz RSHMZWMONPWUSH-ZVHZXABRSA-N 0 0 441.440 2.040 40 30 IEEBRN C/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)c(OC)c1OC ZINC000021334066 518574353 /nfs/dbraw/zinc/57/43/53/518574353.db2.gz DXYIHNKNBGHIII-MRDJGTGFSA-N 0 0 442.497 2.460 40 30 IEEBRN CC(=O)Nc1ccc(/C=C2\NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1 ZINC000033493141 519709259 /nfs/dbraw/zinc/70/92/59/519709259.db2.gz SYBOIIILYUMIDY-ZTLHOUMVSA-N 0 0 433.445 2.388 40 30 IEEBRN CCN(CC)C(=O)C1=C(N)Oc2oc(COC)nc2[C@@H]1c1ccc(OCC#N)c(OC)c1 ZINC000008768209 520441890 /nfs/dbraw/zinc/44/18/90/520441890.db2.gz NUVAUMMGJJTOGJ-QGZVFWFLSA-N 0 0 442.472 2.295 40 30 IEEBRN CCCCn1c(N=NCc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C ZINC000012551621 521370989 /nfs/dbraw/zinc/37/09/89/521370989.db2.gz WZMXYCQBNRWPJC-KEBDBYFISA-N 0 0 449.309 2.441 40 30 IEEBRN C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCN(C)CC4)o3)cc2)C1 ZINC000036627962 524242097 /nfs/dbraw/zinc/24/20/97/524242097.db2.gz QOMVQRHCIUQJGN-MRXNPFEDSA-N 0 0 429.546 2.386 40 30 IEEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)Cn1c(=O)cc[nH]c1=O ZINC000118934901 525353242 /nfs/dbraw/zinc/35/32/42/525353242.db2.gz ALHWWXWOGCHSJW-ZNWBHODBSA-N 0 0 440.540 2.369 40 30 IEEBRN COc1ccc2nc(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)c(C#N)cc2c1 ZINC000035313916 525676865 /nfs/dbraw/zinc/67/68/65/525676865.db2.gz LIOWMGASPZMQOD-UHFFFAOYSA-N 0 0 440.481 2.277 40 30 IEEBRN N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 ZINC000226082494 526483296 /nfs/dbraw/zinc/48/32/96/526483296.db2.gz GEAYTMYCVIXFAI-UHFFFAOYSA-N 0 0 449.916 2.444 40 30 IEEBRN O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000085539573 526981216 /nfs/dbraw/zinc/98/12/16/526981216.db2.gz HLQVODBTNRTSEF-FXENKHCOSA-N 0 0 446.506 2.096 40 30 IEEBRN CCOP(=O)(OCC)/C(=C/NC(=S)N/N=C1\C(=O)Nc2ccccc21)C(=O)OC ZINC000001637097 555707328 /nfs/dbraw/zinc/70/73/28/555707328.db2.gz VYQBRQQSMKGJRL-JLHYYAGUSA-N 0 0 440.418 2.087 40 30 IEEBRN O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cc[nH+]cc1 ZINC000408537675 555781720 /nfs/dbraw/zinc/78/17/20/555781720.db2.gz WPKUHENQMITWQH-ZDUSSCGKSA-N 0 0 434.193 2.288 40 30 IEEBRN C=CCN(c1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1)S(C)(=O)=O ZINC000408630009 556000509 /nfs/dbraw/zinc/00/05/09/556000509.db2.gz MDGMEOUDQVXDCI-UHFFFAOYSA-N 0 0 446.481 2.464 40 30 IEEBRN COc1ccc(/C=C2\NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1OC ZINC000005851891 556067884 /nfs/dbraw/zinc/06/78/84/556067884.db2.gz WXELTYCTUAXNJP-FGMCQLMKSA-N 0 0 436.445 2.447 40 30 IEEBRN C=CCSc1nnc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)s1 ZINC000224305470 556619779 /nfs/dbraw/zinc/61/97/79/556619779.db2.gz QWMQCIHSKJLPBG-CYBMUJFWSA-N 0 0 426.545 2.372 40 30 IEEBRN C=CCN(c1ccc(C(=O)NCCN2CCCC2=O)cc1)S(=O)(=O)c1ccccc1 ZINC000224379052 556622016 /nfs/dbraw/zinc/62/20/16/556622016.db2.gz VBBNQCPKCCUZLD-UHFFFAOYSA-N 0 0 427.526 2.420 40 30 IEEBRN CCOC(=O)c1ccc(NC(=O)CSc2sc3c([nH]c(=O)[nH]c3=O)c2C#N)cc1 ZINC000013568739 556697950 /nfs/dbraw/zinc/69/79/50/556697950.db2.gz ZNWSNMCXLAZTJD-UHFFFAOYSA-N 0 0 430.467 2.469 40 30 IEEBRN NC(=O)COc1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 ZINC000409202427 557001735 /nfs/dbraw/zinc/00/17/35/557001735.db2.gz QMZQCGOOYAOTAR-MYYYXRDXSA-N 0 0 446.515 2.338 40 30 IEEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCOC)C2=O)cc1OCC ZINC000409213465 557007836 /nfs/dbraw/zinc/00/78/36/557007836.db2.gz VRIKTHAHMXZBRX-AQTBWJFISA-N 0 0 432.498 2.286 40 30 IEEBRN CCOC(=O)[C@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cccc1[N+](=O)[O-] ZINC000409354524 557081157 /nfs/dbraw/zinc/08/11/57/557081157.db2.gz GYUNORZYRHORBU-LBPRGKRZSA-N 0 0 426.385 2.223 40 30 IEEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2N1 ZINC000588225151 557152060 /nfs/dbraw/zinc/15/20/60/557152060.db2.gz VSEUYKXLQKNXPP-KRWDZBQOSA-N 0 0 427.873 2.310 40 30 IEEBRN C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O ZINC000223467728 557226252 /nfs/dbraw/zinc/22/62/52/557226252.db2.gz UUXWZXAAHNXXPD-OAQYLSRUSA-N 0 0 447.532 2.089 40 30 IEEBRN CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013084969 557278203 /nfs/dbraw/zinc/27/82/03/557278203.db2.gz DURWUPDRJCBEKQ-QFIPXVFZSA-N 0 0 433.512 2.418 40 30 IEEBRN CN(C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101299979 557286059 /nfs/dbraw/zinc/28/60/59/557286059.db2.gz DLSFOPHBFKHDCH-QSDHIIRHSA-N 0 0 445.566 2.433 40 30 IEEBRN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000101317923 557290806 /nfs/dbraw/zinc/29/08/06/557290806.db2.gz YZWCKPQXDRTWHX-FXENKHCOSA-N 0 0 430.507 2.259 40 30 IEEBRN CC(=O)O[C@@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@@H](C5=CC(=O)OC5)C[C@@]4(O)[C@@H]3CC[C@]2(O)C1 ZINC000118913468 557404972 /nfs/dbraw/zinc/40/49/72/557404972.db2.gz ZHKLYQHCORJNSY-CDTLTISKSA-N 0 0 446.540 2.469 40 30 IEEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1 ZINC000102009376 557457272 /nfs/dbraw/zinc/45/72/72/557457272.db2.gz DMQUVFSCTFXRJK-JLBUNGTFSA-N 0 0 429.469 2.195 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1C)S(C)(=O)=O ZINC000220029277 568795423 /nfs/dbraw/zinc/79/54/23/568795423.db2.gz LMASDZVKWJNEDL-UHFFFAOYSA-N 0 0 446.485 2.224 40 30 IEEBRN C=CCOc1ccc([C@H]2[C@@H](C(=O)OCC)C(=O)C[C@](C)(O)[C@H]2C(=O)OCC)cc1OC ZINC000005541874 568804543 /nfs/dbraw/zinc/80/45/43/568804543.db2.gz CRRWQWUFWSNPQG-GJPOJAMWSA-N 0 0 434.485 2.426 40 30 IEEBRN C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000019015448 568853019 /nfs/dbraw/zinc/85/30/19/568853019.db2.gz WZLSYPGFJNQOHA-VXKWHMMOSA-N 0 0 432.524 2.043 40 30 IEEBRN C=CCn1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)NCCCC ZINC000033597121 568896091 /nfs/dbraw/zinc/89/60/91/568896091.db2.gz GOOVQIOXYRHRDE-LJXPKCHNSA-N 0 0 433.480 2.117 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245230135 569205393 /nfs/dbraw/zinc/20/53/93/569205393.db2.gz MDMFAGFHCFEVOC-VVDZRIMGSA-N 0 0 449.551 2.088 40 30 IEEBRN CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 ZINC000254458881 569365150 /nfs/dbraw/zinc/36/51/50/569365150.db2.gz XSFJVAJPIHIPKU-NRCITSIWSA-N 0 0 434.504 2.275 40 30 IEEBRN N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)c3cccs3)n2)c1 ZINC000008297383 291337545 /nfs/dbraw/zinc/33/75/45/291337545.db2.gz DLIVVLNUFBBHMY-RAUXBKROSA-N 0 0 433.493 2.453 40 30 biogenic,in-vitro IEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C)ccc2O1 ZINC000038855802 518942012 /nfs/dbraw/zinc/94/20/12/518942012.db2.gz HZNFDSQBXFXHFQ-IBGZPJMESA-N 0 0 429.498 2.077 40 30 IEEBRN CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000118934907 519756452 /nfs/dbraw/zinc/75/64/52/519756452.db2.gz PGNUSCYOMSFGDE-UCTLTEDWSA-N 0 0 446.540 2.491 40 30 IEEBRN CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1 ZINC000254458877 520613553 /nfs/dbraw/zinc/61/35/53/520613553.db2.gz XSFJVAJPIHIPKU-LODQKYFWSA-N 0 0 434.504 2.275 40 30 IEEBRN CCOc1ccc(C(=O)C2C(C(=O)OC)=Nc3nnnn3[C@@H]2c2ccccc2OC)cc1 ZINC000010232099 520873448 /nfs/dbraw/zinc/87/34/48/520873448.db2.gz BNYHOWOQSXKMHI-LJQANCHMSA-N 0 0 435.440 2.405 40 30 IEEBRN COc1ccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)ON2C(=O)CCC2=O)cc1 ZINC000071788022 524125268 /nfs/dbraw/zinc/12/52/68/524125268.db2.gz TUACEEUEOQUMSU-HNNXBMFYSA-N 0 0 438.502 2.429 40 30 IEEBRN N#Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@H]3C(=O)N(c4cccc(C#N)c4)C(=O)[C@H]32)c1 ZINC000017196097 526713121 /nfs/dbraw/zinc/71/31/21/526713121.db2.gz GZQWFNJRACDGTN-LXIAHWLOSA-N 0 0 448.438 2.157 40 30 IEEBRN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000085539571 526981696 /nfs/dbraw/zinc/98/16/96/526981696.db2.gz HLQVODBTNRTSEF-MSBDTBHYSA-N 0 0 446.506 2.096 40 30 IEEBRN O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/S/C(=N/S(=O)(=O)Cc2ccccc2)NC1=O ZINC000013372210 527089633 /nfs/dbraw/zinc/08/96/33/527089633.db2.gz FBKNLCBRBAGIAI-PFONDFGASA-N 0 0 444.450 2.007 40 30 IEEBRN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)[C@@H]1CCCO1 ZINC000015894500 527662820 /nfs/dbraw/zinc/66/28/20/527662820.db2.gz ZQQMDVTXFHNMRT-ALTPTNCPSA-N 0 0 445.360 2.230 40 30 IEEBRN CC[C@H](C)Oc1ccccc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000408600927 555969120 /nfs/dbraw/zinc/96/91/20/555969120.db2.gz HHMGWWPSFBNPQX-CSUZIONRSA-N 0 0 441.536 2.168 40 30 IEEBRN CCOC(=O)[C@@](C#N)(CN1CCCCC1)C[C@@](C#N)(CN1CCCCC1)C(=O)OCC ZINC000004778106 556011567 /nfs/dbraw/zinc/01/15/67/556011567.db2.gz XKQGEXLNTGCZQY-ZRZAMGCNSA-N 0 0 432.565 2.494 40 30 IEEBRN CCOC(=O)[C@@](C#N)(CN1CCCCC1)C[C@](C#N)(CN1CCCCC1)C(=O)OCC ZINC000004778107 556011592 /nfs/dbraw/zinc/01/15/92/556011592.db2.gz XKQGEXLNTGCZQY-GOTSBHOMSA-N 0 0 432.565 2.494 40 30 IEEBRN CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2C(=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000005063285 556031109 /nfs/dbraw/zinc/03/11/09/556031109.db2.gz PNBPHQHQWIKLKD-GVVDHYSOSA-N 0 0 434.466 2.124 40 30 IEEBRN COc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc(Br)c1O ZINC000408730228 556179243 /nfs/dbraw/zinc/17/92/43/556179243.db2.gz PEPIMVDZAGONNO-UHFFFAOYSA-N 0 0 426.246 2.375 40 30 IEEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]cn2)NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000014729893 556436419 /nfs/dbraw/zinc/43/64/19/556436419.db2.gz IDLWDICXPNLLII-UHFFFAOYSA-N 0 0 433.925 2.459 40 30 IEEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000032634892 556543207 /nfs/dbraw/zinc/54/32/07/556543207.db2.gz NEIYGZHRUXQCBD-SHAAHDTPSA-N 0 0 439.559 2.203 40 30 IEEBRN O=[N+]([O-])c1ccc([N-][NH+]=C2C=CC(=NNc3ccc([N+](=O)[O-])cn3)c3ccccc32)nc1 ZINC000018145026 556684938 /nfs/dbraw/zinc/68/49/38/556684938.db2.gz HTDOIGBCVLANHK-QFFDILLMSA-N 0 0 430.384 2.339 40 30 IEEBRN CCCCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 ZINC000004103548 556820106 /nfs/dbraw/zinc/82/01/06/556820106.db2.gz GNDVHBFSLDRDCD-UHFFFAOYSA-N 0 0 430.484 2.180 40 30 IEEBRN C/N=C1/S/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C(=O)N1C ZINC000408930008 556894057 /nfs/dbraw/zinc/89/40/57/556894057.db2.gz QTZCGSIWEQYUON-FLPZBXERSA-N 0 0 446.266 2.375 40 30 IEEBRN C=CCSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)s1 ZINC000222762012 557025894 /nfs/dbraw/zinc/02/58/94/557025894.db2.gz CAWZTEILPOYVAW-CYBMUJFWSA-N 0 0 426.545 2.290 40 30 IEEBRN Cc1ccc(S(=O)(=O)OCCOCCOCCOCCO[C@H]2CCCCO2)cc1 ZINC000147685521 557047317 /nfs/dbraw/zinc/04/73/17/557047317.db2.gz AWIUPDGEVFBSGD-FQEVSTJZSA-N 0 0 432.535 2.293 40 30 IEEBRN COC(=O)COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409355466 557081455 /nfs/dbraw/zinc/08/14/55/557081455.db2.gz DGJGBVMKWYMBCL-UHFFFAOYSA-N 0 0 432.776 2.098 40 30 IEEBRN CC(C)OC(=O)COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cccc1[N+](=O)[O-] ZINC000409365266 557083649 /nfs/dbraw/zinc/08/36/49/557083649.db2.gz YENHNLCDVPFHPP-UHFFFAOYSA-N 0 0 426.385 2.223 40 30 IEEBRN C=CCn1nnnc1NCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1 ZINC000022111429 557179480 /nfs/dbraw/zinc/17/94/80/557179480.db2.gz UWAFRBVXHROSLE-UHFFFAOYSA-N 0 0 433.476 2.343 40 30 IEEBRN Cc1nc(Nc2nc(C(=O)N3CCC(O)CC3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1 ZINC000585293731 557232601 /nfs/dbraw/zinc/23/26/01/557232601.db2.gz LIFIJKHFZZQMTD-OAHLLOKOSA-N 0 0 441.561 2.285 40 30 IEEBRN COc1cc(OC)c(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101310146 557288383 /nfs/dbraw/zinc/28/83/83/557288383.db2.gz KTQVUMHQQVFYFY-CWHBOQEOSA-N 0 0 430.935 2.369 40 30 IEEBRN COc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318392 557291216 /nfs/dbraw/zinc/29/12/16/557291216.db2.gz AKMAJOSUUWJUBO-YTCPRFGJSA-N 0 0 446.550 2.371 40 30 IEEBRN CC(=O)/C(=C/NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccccc1C ZINC000103869047 557318578 /nfs/dbraw/zinc/31/85/78/557318578.db2.gz ZNUSQIXRRJGIKL-WJDWOHSUSA-N 0 0 432.527 2.040 40 30 IEEBRN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 ZINC000014671982 557449320 /nfs/dbraw/zinc/44/93/20/557449320.db2.gz KDNTZJLTYXIADO-HNNXBMFYSA-N 0 0 431.286 2.412 40 30 IEEBRN C=CCOc1ccc([C@@H]2[C@H](C(=O)OCC)C(=O)C[C@](C)(O)[C@H]2C(=O)OCC)cc1OC ZINC000005541880 562944054 /nfs/dbraw/zinc/94/40/54/562944054.db2.gz CRRWQWUFWSNPQG-URFJDIBFSA-N 0 0 434.485 2.426 40 30 IEEBRN C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)s1 ZINC000016008450 568828842 /nfs/dbraw/zinc/82/88/42/568828842.db2.gz CXBFVXDKWODUHU-UHFFFAOYSA-N 0 0 440.572 2.398 40 30 IEEBRN CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000253697488 568850671 /nfs/dbraw/zinc/85/06/71/568850671.db2.gz FPVRUILUEYSIMD-RYUQWBKWSA-N 0 0 434.504 2.467 40 30 IEEBRN C=CCN1CCN(C(=O)c2ccc(=O)[nH]n2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019015629 568853615 /nfs/dbraw/zinc/85/36/15/568853615.db2.gz SNZGLSHPSGWYDD-HXUWFJFHSA-N 0 0 443.507 2.161 40 30 IEEBRN CC(=O)Nc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1 ZINC000009403094 568882808 /nfs/dbraw/zinc/88/28/08/568882808.db2.gz QUIOORUYGGUGNR-DEDYPNTBSA-N 0 0 447.473 2.020 40 30 IEEBRN COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1 ZINC000102959800 568891062 /nfs/dbraw/zinc/89/10/62/568891062.db2.gz NQRFXXMROKNCOC-ZZZRMYSXSA-N 0 0 426.498 2.459 40 30 IEEBRN CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000004097306 569155388 /nfs/dbraw/zinc/15/53/88/569155388.db2.gz XSFJVAJPIHIPKU-RUSRKCQRSA-N 0 0 434.504 2.275 40 30 IEEBRN CCN(CC)C(=O)C1=C(N)Oc2oc(COC)nc2[C@H]1c1ccc(OCC#N)c(OC)c1 ZINC000008781298 569290661 /nfs/dbraw/zinc/29/06/61/569290661.db2.gz NUVAUMMGJJTOGJ-KRWDZBQOSA-N 0 0 442.472 2.295 40 30 IEEBRN Cc1ccc2nc(NCCCNC(=S)NCCCN3CCOCC3)c(C#N)cc2c1 ZINC000020151310 569336383 /nfs/dbraw/zinc/33/63/83/569336383.db2.gz MRGZFVKPAOUTFY-UHFFFAOYSA-N 0 0 426.590 2.403 40 30 IEEBRN N#Cc1ccc(S(=O)(=O)CC(=O)OCC(=O)c2ccc(Br)cc2)cc1C#N ZINC000002594357 569410038 /nfs/dbraw/zinc/41/00/38/569410038.db2.gz ZNIFAGKQTYDQLW-UHFFFAOYSA-N 0 0 447.266 2.392 40 30 IEEBRN C=CCC1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@@]12CC=C ZINC000033913387 291330292 /nfs/dbraw/zinc/33/02/92/291330292.db2.gz XBKKBTPYPCCCKA-KSCDAYEDSA-N 0 0 448.512 2.357 40 30 biogenic,in-vitro IEEBRN Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)[C@H]1CO ZINC000072321486 291337292 /nfs/dbraw/zinc/33/72/92/291337292.db2.gz FDZZOQQEIYVUCK-NFBKMPQASA-N 0 0 445.479 2.005 40 30 biogenic,in-vitro IEEBRN N#Cc1cccc(S(=O)(=O)N[C@@H]2[C@@H](c3ccc(C(F)(F)F)cc3)C[C@@H](O)[C@H]2O)c1 ZINC000072321857 291337544 /nfs/dbraw/zinc/33/75/44/291337544.db2.gz WIUIFLZWAFPYQZ-BRSBDYLESA-N 0 0 426.416 2.133 40 30 biogenic,in-vitro IEEBRN C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245229950 518843853 /nfs/dbraw/zinc/84/38/53/518843853.db2.gz ISEBNPVAKKZAKL-ZJTKBAOVSA-N 0 0 441.572 2.221 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3C)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1 ZINC000245230599 518844147 /nfs/dbraw/zinc/84/41/47/518844147.db2.gz VCFKDZZQTQOSSR-PHGOAHNDSA-N 0 0 435.524 2.329 40 30 IEEBRN C=CCOc1ccc(C(=O)N2CCC(c3c(S(C)(=O)=O)cnc4ncnn43)CC2)cc1 ZINC000072334963 519025280 /nfs/dbraw/zinc/02/52/80/519025280.db2.gz CKGIQNXNNFMTMH-UHFFFAOYSA-N 0 0 441.513 2.112 40 30 IEEBRN CC(C)CCn1c2nn(CC#N)c(=O)n2c2cc(C(=O)NC3CCCCC3)ccc2c1=O ZINC000045943632 519700759 /nfs/dbraw/zinc/70/07/59/519700759.db2.gz UXZJCXMRTIEMHC-UHFFFAOYSA-N 0 0 436.516 2.443 40 30 IEEBRN CCOC(=O)C1=C(C(C)=O)C(c2ccccc2[N+](=O)[O-])C(C(C)=O)=C(C(=O)OCC)N1 ZINC000001588794 520473477 /nfs/dbraw/zinc/47/34/77/520473477.db2.gz JWHXTIHTDZRINW-UHFFFAOYSA-N 0 0 430.413 2.094 40 30 IEEBRN COC(=O)C(NNC(C)(C)C)=C(C(=O)OC)C(=O)C(=O)Nc1cc(Cl)ccc1Cl ZINC000102958518 522740298 /nfs/dbraw/zinc/74/02/98/522740298.db2.gz DNMHDDPDFHRGTO-CJVAQADSSA-N 0 0 446.287 2.207 40 30 IEEBRN COC(=O)[C@]1(C#N)[C@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@H]1c1cccc(Cl)c1Cl ZINC000035999971 524006868 /nfs/dbraw/zinc/00/68/68/524006868.db2.gz YVKGSHONDCACAF-MXHNKVEKSA-N 0 0 434.279 2.341 40 30 IEEBRN COc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318395 524018769 /nfs/dbraw/zinc/01/87/69/524018769.db2.gz AKMAJOSUUWJUBO-QSDHIIRHSA-N 0 0 446.550 2.371 40 30 IEEBRN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000095116734 526483496 /nfs/dbraw/zinc/48/34/96/526483496.db2.gz DYYCHIKWQGTUOP-HXUWFJFHSA-N 0 0 442.491 2.466 40 30 IEEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000101318003 527228357 /nfs/dbraw/zinc/22/83/57/527228357.db2.gz OHRGGHIRDVXVKE-JPONUYRWSA-N 0 0 448.497 2.399 40 30 IEEBRN Cc1nn(C)c(NC(=O)Cn2cc([N+](=O)[O-])c(-c3cnn(-c4ccccc4)c3)n2)c1C#N ZINC000020294243 527677552 /nfs/dbraw/zinc/67/75/52/527677552.db2.gz UNNTYFUAIODUNJ-UHFFFAOYSA-N 0 0 431.416 2.196 40 30 IEEBRN CC(=O)Nc1ccc(CN=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1 ZINC000009097104 555509324 /nfs/dbraw/zinc/50/93/24/555509324.db2.gz HKFQBPJFALYINH-DEDYPNTBSA-N 0 0 447.473 2.020 40 30 IEEBRN COC(=O)c1ccc(/C=N/OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000009713895 555662315 /nfs/dbraw/zinc/66/23/15/555662315.db2.gz ZKTLNXKOSRYKAW-HYARGMPZSA-N 0 0 445.497 2.247 40 30 IEEBRN CCOC(=O)C1=C(C(C)=O)C(c2cccc([N+](=O)[O-])c2)C(C(C)=O)=C(C(=O)OCC)N1 ZINC000001588795 555704573 /nfs/dbraw/zinc/70/45/73/555704573.db2.gz QRFAGRHLIGUEOE-UHFFFAOYSA-N 0 0 430.413 2.094 40 30 IEEBRN CCCCn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000005220319 556037762 /nfs/dbraw/zinc/03/77/62/556037762.db2.gz URASUWMEJXMINW-DJKKODMXSA-N 0 0 435.282 2.138 40 30 IEEBRN O=S(=O)(N/N=C\c1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 ZINC000034171920 556571541 /nfs/dbraw/zinc/57/15/41/556571541.db2.gz RXDKVYZMLCDVMV-BMJUYKDLSA-N 0 0 442.522 2.311 40 30 IEEBRN C=CCN(Cc1ccc(C(=O)NCCN2CCCC2=O)cc1)S(=O)(=O)c1ccccc1 ZINC000224475031 556629043 /nfs/dbraw/zinc/62/90/43/556629043.db2.gz XXYMPSWMXCWCFJ-UHFFFAOYSA-N 0 0 441.553 2.416 40 30 IEEBRN C=CCOc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000224480824 556630542 /nfs/dbraw/zinc/63/05/42/556630542.db2.gz ZZVKAVWHZSLOBD-UHFFFAOYSA-N 0 0 446.525 2.081 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 ZINC000224815027 556654808 /nfs/dbraw/zinc/65/48/08/556654808.db2.gz IGAAAWLWZLZPRF-OAHLLOKOSA-N 0 0 431.514 2.404 40 30 IEEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)s1 ZINC000225521376 556682861 /nfs/dbraw/zinc/68/28/61/556682861.db2.gz DWHPLUQPJBEMPL-UHFFFAOYSA-N 0 0 444.560 2.238 40 30 IEEBRN C=CCSc1nnc(NC(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)s1 ZINC000225745165 556683132 /nfs/dbraw/zinc/68/31/32/556683132.db2.gz GKMHMLXWJYBJEV-UHFFFAOYSA-N 0 0 443.532 2.438 40 30 IEEBRN C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)OCC)cc2Br)C1=O ZINC000409131889 556963452 /nfs/dbraw/zinc/96/34/52/556963452.db2.gz PHKPQAGTKFBRMZ-NTUHNPAUSA-N 0 0 439.262 2.478 40 30 IEEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OC)c2)C1=O ZINC000409140399 556971929 /nfs/dbraw/zinc/97/19/29/556971929.db2.gz DJEZSEDFHWWYKT-MDWZMJQESA-N 0 0 439.262 2.478 40 30 IEEBRN CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409353568 557080588 /nfs/dbraw/zinc/08/05/88/557080588.db2.gz NNIKXISFPJUAQC-GFCCVEGCSA-N 0 0 426.385 2.223 40 30 IEEBRN N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NC[C@@H]4COCCO4)cs3)n2)C1 ZINC000585294115 557233911 /nfs/dbraw/zinc/23/39/11/557233911.db2.gz OBPYVXGUJHAIFS-HZPDHXFCSA-N 0 0 442.545 2.130 40 30 IEEBRN CN(C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101299982 557286101 /nfs/dbraw/zinc/28/61/01/557286101.db2.gz DLSFOPHBFKHDCH-QZDOXPCSSA-N 0 0 445.566 2.433 40 30 IEEBRN Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101305900 557287148 /nfs/dbraw/zinc/28/71/48/557287148.db2.gz UMOQDGJZZPFBIL-MVPMXXAQSA-N 0 0 439.559 2.121 40 30 IEEBRN Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312554 557289180 /nfs/dbraw/zinc/28/91/80/557289180.db2.gz QSFSGRNYJXNWCY-SHAAHDTPSA-N 0 0 439.559 2.121 40 30 IEEBRN Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312547 557289187 /nfs/dbraw/zinc/28/91/87/557289187.db2.gz QSFSGRNYJXNWCY-RSFRFDCHSA-N 0 0 439.559 2.121 40 30 IEEBRN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000101317925 557290718 /nfs/dbraw/zinc/29/07/18/557290718.db2.gz YZWCKPQXDRTWHX-VGHMCYQWSA-N 0 0 430.507 2.259 40 30 IEEBRN Cc1cccc(C)c1NC(=O)[C@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N\NC(N)=S ZINC000102936176 557310060 /nfs/dbraw/zinc/31/00/60/557310060.db2.gz IGFALKNNOCNHBX-UQHGHJKDSA-N 0 0 437.525 2.238 40 30 IEEBRN Cn1c2nc(N=NCc3ccccc3O)n(CCCc3ccccc3)c2c(=O)n(C)c1=O ZINC000032815356 557315471 /nfs/dbraw/zinc/31/54/71/557315471.db2.gz IHDCNOSNTCDOLA-BUVRLJJBSA-N 0 0 432.484 2.218 40 30 IEEBRN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 ZINC000014671983 557449291 /nfs/dbraw/zinc/44/92/91/557449291.db2.gz KDNTZJLTYXIADO-OAHLLOKOSA-N 0 0 431.286 2.412 40 30 IEEBRN C=CCN1CCN([C@@H](CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000019211205 557497875 /nfs/dbraw/zinc/49/78/75/557497875.db2.gz VHLKQBAYJGAVNV-FQEVSTJZSA-N 0 0 432.594 2.304 40 30 IEEBRN C[C@@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO ZINC000599382876 557516801 /nfs/dbraw/zinc/51/68/01/557516801.db2.gz GGXMRPUKBWXVHE-ULGAXKOXSA-N 0 0 444.902 2.410 40 30 IEEBRN CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OCC#N ZINC000059139840 557816966 /nfs/dbraw/zinc/81/69/66/557816966.db2.gz DLSKSKWSXOCBJZ-UHFFFAOYSA-N 0 0 438.303 2.349 40 30 IEEBRN C#CCOc1cc(Br)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC ZINC000059139845 557817192 /nfs/dbraw/zinc/81/71/92/557817192.db2.gz LKGDWWYJLLEMBW-UHFFFAOYSA-N 0 0 437.315 2.459 40 30 IEEBRN Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1 ZINC000005956429 568739397 /nfs/dbraw/zinc/73/93/97/568739397.db2.gz JYJLAZOWRAUFBK-REXSUWBRSA-N 0 0 444.513 2.402 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000220410051 568795776 /nfs/dbraw/zinc/79/57/76/568795776.db2.gz GFFMKUPJIJZQSP-AWEZNQCLSA-N 0 0 446.485 2.304 40 30 IEEBRN C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000019015442 568853353 /nfs/dbraw/zinc/85/33/53/568853353.db2.gz WZLSYPGFJNQOHA-YADHBBJMSA-N 0 0 432.524 2.043 40 30 IEEBRN C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)c2cnccn2)CCO1 ZINC000019016007 568853356 /nfs/dbraw/zinc/85/33/56/568853356.db2.gz YYGBXVLNIHEQPS-RUZDIDTESA-N 0 0 443.507 2.295 40 30 IEEBRN C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccn(C)n2)C1 ZINC000019290867 568853524 /nfs/dbraw/zinc/85/35/24/568853524.db2.gz ZFHCXSFSNKVVMK-RUZDIDTESA-N 0 0 427.508 2.307 40 30 IEEBRN CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000019461276 568854051 /nfs/dbraw/zinc/85/40/51/568854051.db2.gz XVLRTMZPXMSJIV-QHCPKHFHSA-N 0 0 434.521 2.316 40 30 IEEBRN COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(O)c(OC)c1 ZINC000102959764 568890913 /nfs/dbraw/zinc/89/09/13/568890913.db2.gz WLYNDWSUGKBCEV-CUAZKVIDSA-N 0 0 442.497 2.165 40 30 IEEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc2c(c1)OCO2 ZINC000033725727 568896171 /nfs/dbraw/zinc/89/61/71/568896171.db2.gz MRWBGSBNINEVRF-MOSHPQCFSA-N 0 0 448.457 2.181 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C ZINC000245229849 569205263 /nfs/dbraw/zinc/20/52/63/569205263.db2.gz HFRKEIRSJBYMLJ-TVLKKCFZSA-N 0 0 443.588 2.323 40 30 IEEBRN C#CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] ZINC000108995520 569253406 /nfs/dbraw/zinc/25/34/06/569253406.db2.gz KTKZATGXEUFEFA-ZROIWOOFSA-N 0 0 425.353 2.079 40 30 IEEBRN N#Cc1ccccc1NC(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000409392929 569287697 /nfs/dbraw/zinc/28/76/97/569287697.db2.gz UAOJQNUPNCKMRB-UHFFFAOYSA-N 0 0 447.524 2.476 40 30 IEEBRN COc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc(OC)c1OC ZINC000070462148 569312835 /nfs/dbraw/zinc/31/28/35/569312835.db2.gz GKMMDCFPAMAXLF-UHFFFAOYSA-N 0 0 426.429 2.455 40 30 IEEBRN COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C#N)c4)CO[C@H]23)cc1 ZINC000004235607 291335685 /nfs/dbraw/zinc/33/56/85/291335685.db2.gz JNQTVVYWLLELKA-MTQWCTHYSA-N 0 0 438.440 2.472 40 30 biogenic,in-vitro IEEBRN N#Cc1cccc(CN(Cc2cccc(C#N)c2)[C@@H]2CO[C@H](CNC(=O)C3CC3)[C@H]2O)c1 ZINC000077263649 291337546 /nfs/dbraw/zinc/33/75/46/291337546.db2.gz PXYMYAJOJMLOQT-SMIHKQSGSA-N 0 0 430.508 2.087 40 30 biogenic,in-vitro IEEBRN N#Cc1cccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(C4CCOCC4)[C@@H]3CO)cc2)c1 ZINC000072321549 291337549 /nfs/dbraw/zinc/33/75/49/291337549.db2.gz FEYRUJBJFCDPQC-FYYLOGMGSA-N 0 0 435.480 2.250 40 30 biogenic,in-vitro IEEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1 ZINC000009140672 518465544 /nfs/dbraw/zinc/46/55/44/518465544.db2.gz JKAZZGXNDXWBLI-CPNJWEJPSA-N 0 0 449.445 2.360 40 30 IEEBRN C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]12 ZINC000068601770 518668730 /nfs/dbraw/zinc/66/87/30/518668730.db2.gz ZVRWSEZXTHNRRP-QMEVWNTMSA-N 0 0 430.497 2.308 40 30 IEEBRN C=CCN(c1ccc(C(=O)Nc2nnc(SCC(=O)OC)s2)cc1)S(C)(=O)=O ZINC000223017239 518809308 /nfs/dbraw/zinc/80/93/08/518809308.db2.gz ZUFXGKIIAURNHY-UHFFFAOYSA-N 0 0 442.544 2.008 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)CC)c2ccccc2O1 ZINC000013681962 518941897 /nfs/dbraw/zinc/94/18/97/518941897.db2.gz HLFCXIOUSZVHGS-LJQANCHMSA-N 0 0 429.498 2.158 40 30 IEEBRN CC(=O)N(CCOC(=O)c1ccccc1)C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O ZINC000015023325 519462801 /nfs/dbraw/zinc/46/28/01/519462801.db2.gz XSFAWHWKLFKHOV-UHFFFAOYSA-N 0 0 448.475 2.315 40 30 IEEBRN COCCn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000012558779 522069389 /nfs/dbraw/zinc/06/93/89/522069389.db2.gz NDBWWENZFPQPKQ-ZVHZXABRSA-N 0 0 448.483 2.095 40 30 IEEBRN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C ZINC000101313230 522715369 /nfs/dbraw/zinc/71/53/69/522715369.db2.gz VYISHGSMMNOYHR-UZXCTNKVSA-N 0 0 447.376 2.314 40 30 IEEBRN COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1[N+](=O)[O-] ZINC000021334076 522831884 /nfs/dbraw/zinc/83/18/84/522831884.db2.gz PFCBOSDQXLMOSM-KXYWVBGFSA-N 0 0 441.469 2.359 40 30 IEEBRN COC(=O)[C@@]1(C#N)[C@H](c2cccc(Cl)c2Cl)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 ZINC000035999970 523826792 /nfs/dbraw/zinc/82/67/92/523826792.db2.gz YVKGSHONDCACAF-DKYLXPRQSA-N 0 0 434.279 2.341 40 30 IEEBRN C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO ZINC000003938673 555951518 /nfs/dbraw/zinc/95/15/18/555951518.db2.gz GGXMRPUKBWXVHE-MIHLVHIWSA-N 0 0 444.902 2.410 40 30 investigational IEEBRN Fc1ccc(Nc2nc3nonc3nc2N=NCc2ccc(N3CCOCC3)cc2)cc1 ZINC000408721483 556147258 /nfs/dbraw/zinc/14/72/58/556147258.db2.gz RKJKGSGXONGQEM-QRVIBDJDSA-N 0 0 434.435 2.022 40 30 IEEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000032634895 556543230 /nfs/dbraw/zinc/54/32/30/556543230.db2.gz NEIYGZHRUXQCBD-RSFRFDCHSA-N 0 0 439.559 2.203 40 30 IEEBRN C=CCSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)s1 ZINC000224409537 556623559 /nfs/dbraw/zinc/62/35/59/556623559.db2.gz GBBOOEQLDIBRIP-UHFFFAOYSA-N 0 0 440.572 2.231 40 30 IEEBRN C=CCN(Cc1ccc(C(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224484664 556629836 /nfs/dbraw/zinc/62/98/36/556629836.db2.gz LQWGOWWMLOFOIH-UHFFFAOYSA-N 0 0 443.569 2.460 40 30 IEEBRN COC(=O)C(NNC(C)(C)C)=C(C(=O)OC)C(=O)C(=O)Nc1cc(Cl)ccc1Cl ZINC000017214765 556673442 /nfs/dbraw/zinc/67/34/42/556673442.db2.gz DNMHDDPDFHRGTO-IHYLXSPPSA-N 0 0 446.287 2.207 40 30 IEEBRN C=CCSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)s1 ZINC000225504472 556682451 /nfs/dbraw/zinc/68/24/51/556682451.db2.gz JKKISTLAPWRWIU-ZDUSSCGKSA-N 0 0 426.545 2.290 40 30 IEEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)s1 ZINC000225574712 556682829 /nfs/dbraw/zinc/68/28/29/556682829.db2.gz QAHLDEBWZYYXKL-UHFFFAOYSA-N 0 0 444.560 2.238 40 30 IEEBRN Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)o2)cc1 ZINC000408881574 556878223 /nfs/dbraw/zinc/87/82/23/556878223.db2.gz NHQIOKLODNHTMD-FSJBWODESA-N 0 0 440.481 2.241 40 30 IEEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C(=O)NC1=S ZINC000408903676 556886034 /nfs/dbraw/zinc/88/60/34/556886034.db2.gz WBCKHDHGAZCDEY-BJMVGYQFSA-N 0 0 429.281 2.358 40 30 IEEBRN C=CCOc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1I ZINC000408912393 556886328 /nfs/dbraw/zinc/88/63/28/556886328.db2.gz FRFBABXQRCVMHK-JXMROGBWSA-N 0 0 428.251 2.113 40 30 IEEBRN CCOC(=O)COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] ZINC000409346315 557074912 /nfs/dbraw/zinc/07/49/12/557074912.db2.gz JZSURBLUTOYVDR-UHFFFAOYSA-N 0 0 446.803 2.488 40 30 IEEBRN CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC ZINC000409362315 557082784 /nfs/dbraw/zinc/08/27/84/557082784.db2.gz UCCWASISFCUYBR-ZDUSSCGKSA-N 0 0 441.440 2.332 40 30 IEEBRN Cc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc2n1CC(=O)N1CCOCC1 ZINC000409363221 557083076 /nfs/dbraw/zinc/08/30/76/557083076.db2.gz UMIRWROHLSTSGU-UHFFFAOYSA-N 0 0 445.479 2.106 40 30 IEEBRN C=CCSc1nnc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)s1 ZINC000223221317 557210410 /nfs/dbraw/zinc/21/04/10/557210410.db2.gz PAXIBRDUFVSFJM-UHFFFAOYSA-N 0 0 431.540 2.207 40 30 IEEBRN C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O ZINC000223467789 557226300 /nfs/dbraw/zinc/22/63/00/557226300.db2.gz UUXWZXAAHNXXPD-NRFANRHFSA-N 0 0 447.532 2.089 40 30 IEEBRN N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NC[C@H]4COCCO4)cs3)n2)C1 ZINC000585294109 557233834 /nfs/dbraw/zinc/23/38/34/557233834.db2.gz OBPYVXGUJHAIFS-CVEARBPZSA-N 0 0 442.545 2.130 40 30 IEEBRN Cc1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101312180 557288872 /nfs/dbraw/zinc/28/88/72/557288872.db2.gz HWCIOUZDWTUTJA-MVPMXXAQSA-N 0 0 439.559 2.121 40 30 IEEBRN COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318721 557291201 /nfs/dbraw/zinc/29/12/01/557291201.db2.gz RFONJIXBOMSLBV-XJUSPUEMSA-N 0 0 432.523 2.376 40 30 IEEBRN COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1 ZINC000222744463 557382237 /nfs/dbraw/zinc/38/22/37/557382237.db2.gz CFMAABFIDSBNAM-UHFFFAOYSA-N 0 0 429.498 2.184 40 30 IEEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1 ZINC000102559643 557457982 /nfs/dbraw/zinc/45/79/82/557457982.db2.gz VDDZWWJCBWYEOA-ORPRQENYSA-N 0 0 443.496 2.498 40 30 IEEBRN COc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c2ccccc12 ZINC000059514392 557826905 /nfs/dbraw/zinc/82/69/05/557826905.db2.gz LZFDFNQDOTZXJK-LFVJCYFKSA-N 0 0 449.515 2.153 40 30 IEEBRN Cc1c(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(C)c1/N=N/c1ccccc1 ZINC000005956420 568739359 /nfs/dbraw/zinc/73/93/59/568739359.db2.gz UPWGPMLIPLXQSD-VPWIRDAHSA-N 0 0 430.486 2.094 40 30 IEEBRN Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1 ZINC000005956425 568739380 /nfs/dbraw/zinc/73/93/80/568739380.db2.gz JYJLAZOWRAUFBK-ONQXJIKTSA-N 0 0 444.513 2.402 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000010324119 568819840 /nfs/dbraw/zinc/81/98/40/568819840.db2.gz KACNIGFSEYJJPP-UHFFFAOYSA-N 0 0 446.485 2.224 40 30 IEEBRN C=CCN1CCN(C(=O)[C@@H]2CC(=O)N(C)C2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019587297 568854713 /nfs/dbraw/zinc/85/47/13/568854713.db2.gz UBAISPJVRRXDCT-FCHUYYIVSA-N 0 0 446.551 2.242 40 30 IEEBRN O=C1CC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c2ccccc21 ZINC000102934617 568890800 /nfs/dbraw/zinc/89/08/00/568890800.db2.gz YCMBDEIYVXPSKD-FXBPSFAMSA-N 0 0 430.442 2.018 40 30 IEEBRN Cc1cccc(COC[C@H]2CCS(=O)(=O)C23CN(C(=O)c2cccc(C#N)c2)C3)n1 ZINC000306129673 569286528 /nfs/dbraw/zinc/28/65/28/569286528.db2.gz IJFXYXBFEBJXJQ-LJQANCHMSA-N 0 0 425.510 2.108 40 30 IEEBRN COC(=O)CN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)c(OC)c2)NC1=S ZINC000409211785 569287386 /nfs/dbraw/zinc/28/73/86/569287386.db2.gz MZSSZWRPYLDARV-MFOYZWKCSA-N 0 0 437.477 2.376 40 30 IEEBRN COCc1c(Br)c(C)n(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(=O)c1C#N ZINC000409370189 569287491 /nfs/dbraw/zinc/28/74/91/569287491.db2.gz MPGGJGSTFTXVJU-UHFFFAOYSA-N 0 0 435.234 2.484 40 30 IEEBRN C/C(=N\OCC(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCO2 ZINC000009959424 569298729 /nfs/dbraw/zinc/29/87/29/569298729.db2.gz SAIANXCYLIEXMF-DHRITJCHSA-N 0 0 438.396 2.388 40 30 IEEBRN C#CCOc1ccc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC ZINC000013450223 518318980 /nfs/dbraw/zinc/31/89/80/518318980.db2.gz SQTYMEXLHWQARM-PDGQHHTCSA-N 0 0 425.466 2.161 40 30 IEEBRN CC(N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000096398884 518453995 /nfs/dbraw/zinc/45/39/95/518453995.db2.gz OXMRZMFFFNKPCQ-MOSHPQCFSA-N 0 0 448.457 2.181 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 ZINC000038754774 518941742 /nfs/dbraw/zinc/94/17/42/518941742.db2.gz OKDLSHARHDXCSA-SFHVURJKSA-N 0 0 449.916 2.422 40 30 IEEBRN CC(C)CCn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000039733477 519700591 /nfs/dbraw/zinc/70/05/91/519700591.db2.gz AOHFYGDHOWHJLS-UKWGHVSLSA-N 0 0 449.309 2.384 40 30 IEEBRN CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000040441965 520613033 /nfs/dbraw/zinc/61/30/33/520613033.db2.gz POPFMWWJOGLOIF-UAUJMVRESA-N 0 0 436.520 2.499 40 30 IEEBRN Cc1nn(-c2ccccc2)c(N)c1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000100846311 520897849 /nfs/dbraw/zinc/89/78/49/520897849.db2.gz XMQQIXLHJYDQPI-DJFICNOQSA-N 0 0 426.502 2.349 40 30 IEEBRN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C ZINC000101313233 522715746 /nfs/dbraw/zinc/71/57/46/522715746.db2.gz VYISHGSMMNOYHR-TXXBVZAJSA-N 0 0 447.376 2.314 40 30 IEEBRN COc1ccc(C/C(=N\OC(=O)c2cc(OC)c3c(c2OC)OCO3)NC(C)=O)cc1 ZINC000085408775 523864852 /nfs/dbraw/zinc/86/48/52/523864852.db2.gz ZFISROCEMVLNTM-UHFFFAOYSA-N 0 0 430.413 2.290 40 30 IEEBRN COc1ccc([C@H]2c3c(N)nc(N4CCOCC4)nc3NC3=C2C(=O)CCC3)cc1OC ZINC000020673788 525441322 /nfs/dbraw/zinc/44/13/22/525441322.db2.gz IXZFNLZNBXFUTG-GOSISDBHSA-N 0 0 437.500 2.477 40 30 IEEBRN C[C@@H](OC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O)C(=O)N(CCC#N)c1ccccc1 ZINC000108848517 525887415 /nfs/dbraw/zinc/88/74/15/525887415.db2.gz HRLANAQNEKYNDO-YGKZAACZSA-N 0 0 440.500 2.366 40 30 IEEBRN Clc1cccc(Cl)c1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1 ZINC000013476384 526977765 /nfs/dbraw/zinc/97/77/65/526977765.db2.gz QPBOLLHCHMZMMS-MTJSOVHGSA-N 0 0 438.319 2.298 40 30 IEEBRN Cn1c2nc(N=NCc3ccccc3O)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000057470399 527121411 /nfs/dbraw/zinc/12/14/11/527121411.db2.gz MAZDZNVQLBTSHP-KSEXSDGBSA-N 0 0 438.875 2.287 40 30 IEEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000085539577 527228279 /nfs/dbraw/zinc/22/82/79/527228279.db2.gz OHRGGHIRDVXVKE-GREVDYEHSA-N 0 0 448.497 2.399 40 30 IEEBRN NNC(=S)N/N=C(\CCCC(=O)NCCc1ccccc1)CC(=O)c1ccccc1 ZINC000016953453 527269617 /nfs/dbraw/zinc/26/96/17/527269617.db2.gz ZHMHAQFXCNDGIY-LGUFXXKBSA-N 0 0 425.558 2.482 40 30 IEEBRN COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc1 ZINC000013150525 536530934 /nfs/dbraw/zinc/53/09/34/536530934.db2.gz NJRHZQWQNMGUAC-QHCPKHFHSA-N 0 0 449.555 2.411 40 30 IEEBRN CCNC(=S)N/N=C/c1ccc(OCC(=O)OCC)c(I)c1 ZINC000035074262 555721928 /nfs/dbraw/zinc/72/19/28/555721928.db2.gz UIZWUHPCGJZCES-CAOOACKPSA-N 0 0 435.287 2.051 40 30 IEEBRN CCCCOc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000408604508 555974729 /nfs/dbraw/zinc/97/47/29/555974729.db2.gz UYHXRCKWOYITBH-QJOMJCCJSA-N 0 0 441.536 2.170 40 30 IEEBRN CCOC(=O)[C@](C#N)(CN1CCCCC1)C[C@@](C#N)(CN1CCCCC1)C(=O)OCC ZINC000004778108 556011494 /nfs/dbraw/zinc/01/14/94/556011494.db2.gz XKQGEXLNTGCZQY-DHIUTWEWSA-N 0 0 432.565 2.494 40 30 IEEBRN CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2C(=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000005063282 556031105 /nfs/dbraw/zinc/03/11/05/556031105.db2.gz PNBPHQHQWIKLKD-SDZDHKAXSA-N 0 0 434.466 2.124 40 30 IEEBRN C=CCN(c1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224373535 556621965 /nfs/dbraw/zinc/62/19/65/556621965.db2.gz UHHJJSGXSGRMSA-UHFFFAOYSA-N 0 0 427.526 2.405 40 30 IEEBRN C=CCN(Cc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224471914 556628664 /nfs/dbraw/zinc/62/86/64/556628664.db2.gz PAGVEUGIVZMVIN-UHFFFAOYSA-N 0 0 441.553 2.401 40 30 IEEBRN CC(=O)Nc1ccc(/C=C2\NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1 ZINC000017222272 556673754 /nfs/dbraw/zinc/67/37/54/556673754.db2.gz SYBOIIILYUMIDY-NMYAVHRMSA-N 0 0 433.445 2.388 40 30 IEEBRN C=CCSc1nnc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1 ZINC000225766265 556683007 /nfs/dbraw/zinc/68/30/07/556683007.db2.gz LZQOGTCGLGCAKY-UHFFFAOYSA-N 0 0 443.532 2.438 40 30 IEEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)C(=O)NC1=S ZINC000408901715 556882825 /nfs/dbraw/zinc/88/28/25/556882825.db2.gz AVONCSKBWCTIDM-KPKJPENVSA-N 0 0 438.889 2.103 40 30 IEEBRN C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1OC ZINC000409141223 556972444 /nfs/dbraw/zinc/97/24/44/556972444.db2.gz HVTQMKKMVGUVGR-UKTHLTGXSA-N 0 0 438.221 2.391 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OCC)S(C)(=O)=O ZINC000409148576 556973683 /nfs/dbraw/zinc/97/36/83/556973683.db2.gz YRKVCTHYCZUHDL-UHFFFAOYSA-N 0 0 431.514 2.406 40 30 IEEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1OCC ZINC000409212428 557007067 /nfs/dbraw/zinc/00/70/67/557007067.db2.gz PZAOCMSMTFVZFF-BKAYVGFPSA-N 0 0 444.509 2.429 40 30 IEEBRN C=CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)s1 ZINC000222789732 557034443 /nfs/dbraw/zinc/03/44/43/557034443.db2.gz ASTAAJRANFEMDN-UHFFFAOYSA-N 0 0 444.560 2.093 40 30 IEEBRN CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409353569 557080546 /nfs/dbraw/zinc/08/05/46/557080546.db2.gz NNIKXISFPJUAQC-LBPRGKRZSA-N 0 0 426.385 2.223 40 30 IEEBRN CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cccc1[N+](=O)[O-] ZINC000409354523 557081198 /nfs/dbraw/zinc/08/11/98/557081198.db2.gz GYUNORZYRHORBU-GFCCVEGCSA-N 0 0 426.385 2.223 40 30 IEEBRN CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409355833 557081704 /nfs/dbraw/zinc/08/17/04/557081704.db2.gz FGAZGEGLIIFOLK-LBPRGKRZSA-N 0 0 426.385 2.223 40 30 IEEBRN CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC ZINC000409362313 557082886 /nfs/dbraw/zinc/08/28/86/557082886.db2.gz UCCWASISFCUYBR-CYBMUJFWSA-N 0 0 441.440 2.332 40 30 IEEBRN COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409356687 557084203 /nfs/dbraw/zinc/08/42/03/557084203.db2.gz HCNOSFBBXILMJY-SNVBAGLBSA-N 0 0 446.803 2.486 40 30 IEEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2N1 ZINC000588225152 557152165 /nfs/dbraw/zinc/15/21/65/557152165.db2.gz VSEUYKXLQKNXPP-QGZVFWFLSA-N 0 0 427.873 2.310 40 30 IEEBRN Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101305893 557287058 /nfs/dbraw/zinc/28/70/58/557287058.db2.gz UMOQDGJZZPFBIL-RSFRFDCHSA-N 0 0 439.559 2.121 40 30 IEEBRN Cc1cccc(C)c1NC(=O)[C@@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N/NC(N)=S ZINC000104282613 557324002 /nfs/dbraw/zinc/32/40/02/557324002.db2.gz IGFALKNNOCNHBX-VFJBASBCSA-N 0 0 437.525 2.238 40 30 IEEBRN CC(C)c1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)cc1 ZINC000102612446 557359269 /nfs/dbraw/zinc/35/92/69/557359269.db2.gz QVXIAZIZKQUEDW-KXNAUXDSSA-N 0 0 442.537 2.355 40 30 IEEBRN CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000118917791 557406353 /nfs/dbraw/zinc/40/63/53/557406353.db2.gz KYVZRGYRHWSJFB-NOJOGMADSA-N 0 0 434.504 2.467 40 30 IEEBRN COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1 ZINC000019117503 563022383 /nfs/dbraw/zinc/02/23/83/563022383.db2.gz NWUFGLDPGOLEFF-HSZRJFAPSA-N 0 0 449.555 2.411 40 30 IEEBRN COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1 ZINC000019117507 563022409 /nfs/dbraw/zinc/02/24/09/563022409.db2.gz NWUFGLDPGOLEFF-QHCPKHFHSA-N 0 0 449.555 2.411 40 30 IEEBRN COC(=O)C1=Nc2nnnn2[C@@H](c2cccc(Br)c2)C1C(=O)c1ccco1 ZINC000010232497 568795041 /nfs/dbraw/zinc/79/50/41/568795041.db2.gz SIKSJWDKVLIASS-AWEZNQCLSA-N 0 0 430.218 2.354 40 30 IEEBRN C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000019015450 568852765 /nfs/dbraw/zinc/85/27/65/568852765.db2.gz WZLSYPGFJNQOHA-FCHUYYIVSA-N 0 0 432.524 2.043 40 30 IEEBRN C=CCN1CCN(C(=O)c2ccc(=O)[nH]n2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019015631 568852960 /nfs/dbraw/zinc/85/29/60/568852960.db2.gz SNZGLSHPSGWYDD-FQEVSTJZSA-N 0 0 443.507 2.161 40 30 IEEBRN CC(N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000009443901 569296352 /nfs/dbraw/zinc/29/63/52/569296352.db2.gz OXMRZMFFFNKPCQ-DEDYPNTBSA-N 0 0 448.457 2.181 40 30 IEEBRN N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)c3ccccc3)n2)c1 ZINC000008297365 291337551 /nfs/dbraw/zinc/33/75/51/291337551.db2.gz NVEDZPPSPQIZLA-FNAHDJPLSA-N 0 0 427.464 2.392 40 30 biogenic,in-vitro IEEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3C)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1 ZINC000035314465 518843588 /nfs/dbraw/zinc/84/35/88/518843588.db2.gz VCFKDZZQTQOSSR-LMHDGWJKSA-N 0 0 435.524 2.329 40 30 IEEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000033939865 518847492 /nfs/dbraw/zinc/84/74/92/518847492.db2.gz MDMFAGFHCFEVOC-IPPNUHETSA-N 0 0 449.551 2.088 40 30 IEEBRN C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019015595 518863605 /nfs/dbraw/zinc/86/36/05/518863605.db2.gz XARRLUXQZVFTRS-IRLDBZIGSA-N 0 0 432.524 2.043 40 30 IEEBRN C=CCN1CCN([C@H](CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000019211202 518867294 /nfs/dbraw/zinc/86/72/94/518867294.db2.gz VHLKQBAYJGAVNV-HXUWFJFHSA-N 0 0 432.594 2.304 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)CC)c2ccccc2O1 ZINC000013681959 518941437 /nfs/dbraw/zinc/94/14/37/518941437.db2.gz HLFCXIOUSZVHGS-IBGZPJMESA-N 0 0 429.498 2.158 40 30 IEEBRN COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1 ZINC000021334089 522831117 /nfs/dbraw/zinc/83/11/17/522831117.db2.gz NQRFXXMROKNCOC-KRJGEVQMSA-N 0 0 426.498 2.459 40 30 IEEBRN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C ZINC000012558802 523490855 /nfs/dbraw/zinc/49/08/55/523490855.db2.gz UBNIMSOSEKREKV-UFWORHAWSA-N 0 0 435.282 2.221 40 30 IEEBRN COc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318390 524018599 /nfs/dbraw/zinc/01/85/99/524018599.db2.gz AKMAJOSUUWJUBO-NJOYMBDGSA-N 0 0 446.550 2.371 40 30 IEEBRN COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318728 524382510 /nfs/dbraw/zinc/38/25/10/524382510.db2.gz RFONJIXBOMSLBV-JDGZLABWSA-N 0 0 432.523 2.376 40 30 IEEBRN COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318724 524383611 /nfs/dbraw/zinc/38/36/11/524383611.db2.gz RFONJIXBOMSLBV-CQOSDQHZSA-N 0 0 432.523 2.376 40 30 IEEBRN Cc1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101312176 525218973 /nfs/dbraw/zinc/21/89/73/525218973.db2.gz HWCIOUZDWTUTJA-RSFRFDCHSA-N 0 0 439.559 2.121 40 30 IEEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000085539580 527228980 /nfs/dbraw/zinc/22/89/80/527228980.db2.gz OHRGGHIRDVXVKE-XJGHBGDUSA-N 0 0 448.497 2.399 40 30 IEEBRN O=[N+]([O-])c1cc2c(cc1C=NN=c1nc(N3CCCC3)[nH]c(N3CCCC3)n1)OCO2 ZINC000013144909 527341708 /nfs/dbraw/zinc/34/17/08/527341708.db2.gz QNTUDZNWHLSFJH-JAIQZWGSSA-N 0 0 426.437 2.155 40 30 IEEBRN CC(C)COc1ccccc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000408598722 555957198 /nfs/dbraw/zinc/95/71/98/555957198.db2.gz AABAGGLHKUFNPW-HZHRSRAPSA-N 0 0 441.536 2.026 40 30 IEEBRN NNC(=S)N/N=C(/CCCC(=O)NCCc1ccccc1)CC(=O)c1ccccc1 ZINC000006574993 556095276 /nfs/dbraw/zinc/09/52/76/556095276.db2.gz ZHMHAQFXCNDGIY-XHPQRKPJSA-N 0 0 425.558 2.482 40 30 IEEBRN CO[C@]12[C@H](O)C[C@@]3(C)[C@@H](CC[C@@]3(O)C(=O)COC(C)=O)[C@@H]1CCC1=CC(=O)CC[C@@]12C ZINC000011612680 556342390 /nfs/dbraw/zinc/34/23/90/556342390.db2.gz ZFYLDNFHXRPUCP-KLTASPPSSA-N 0 0 434.529 2.121 40 30 IEEBRN CC(=O)N1c2ccccc2C(=NNC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000012032204 556388793 /nfs/dbraw/zinc/38/87/93/556388793.db2.gz JGAJIOKSJFMDTQ-LYBHJNIJSA-N 0 0 448.508 2.289 40 30 IEEBRN COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000033562848 556565829 /nfs/dbraw/zinc/56/58/29/556565829.db2.gz IUUMZDBFMMUVCI-LJQANCHMSA-N 0 0 429.429 2.476 40 30 IEEBRN C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)s1 ZINC000224424301 556626516 /nfs/dbraw/zinc/62/65/16/556626516.db2.gz ALFKCVDWVAOLDJ-CYBMUJFWSA-N 0 0 426.545 2.372 40 30 IEEBRN CC(=O)Nc1ccc(/C=C2/NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1 ZINC000017222269 556673728 /nfs/dbraw/zinc/67/37/28/556673728.db2.gz SYBOIIILYUMIDY-XAXODXSJSA-N 0 0 433.445 2.388 40 30 IEEBRN C=CCSc1nnc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1 ZINC000225621659 556682731 /nfs/dbraw/zinc/68/27/31/556682731.db2.gz RHJYZSQQISMPTG-UHFFFAOYSA-N 0 0 429.505 2.129 40 30 IEEBRN COC(=O)c1ccc(C)c(NC(=O)CSc2sc3c([nH]c(=O)[nH]c3=O)c2C#N)c1 ZINC000013568752 556697907 /nfs/dbraw/zinc/69/79/07/556697907.db2.gz UXABERFUHJYBLQ-UHFFFAOYSA-N 0 0 430.467 2.388 40 30 IEEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1O ZINC000408827134 556866535 /nfs/dbraw/zinc/86/65/35/556866535.db2.gz GAYKUNSRKBFSIP-GIJQJNRQSA-N 0 0 442.291 2.434 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O ZINC000409127231 556965797 /nfs/dbraw/zinc/96/57/97/556965797.db2.gz CSDZLRQVMWVLNL-HNNXBMFYSA-N 0 0 431.514 2.404 40 30 IEEBRN C=CCOc1c(Br)cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc1OC ZINC000409201443 557000559 /nfs/dbraw/zinc/00/05/59/557000559.db2.gz MXIRMOZDGVSXBM-GHXNOFRVSA-N 0 0 441.303 2.253 40 30 IEEBRN C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC ZINC000409229357 557015760 /nfs/dbraw/zinc/01/57/60/557015760.db2.gz NWONDIQDUJNEEZ-SFQUDFHCSA-N 0 0 435.436 2.247 40 30 IEEBRN COC(=O)COc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409349100 557077213 /nfs/dbraw/zinc/07/72/13/557077213.db2.gz RGTPZGPRQATDHH-UHFFFAOYSA-N 0 0 432.230 2.299 40 30 IEEBRN COC(=O)c1cn(Cc2cccc(C#N)c2)nc1S(=O)(=O)N1CCc2ccccc2C1 ZINC000049402182 557097661 /nfs/dbraw/zinc/09/76/61/557097661.db2.gz RFCISHFARFAICE-UHFFFAOYSA-N 0 0 436.493 2.337 40 30 IEEBRN CN(C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101299974 557286068 /nfs/dbraw/zinc/28/60/68/557286068.db2.gz DLSFOPHBFKHDCH-NJOYMBDGSA-N 0 0 445.566 2.433 40 30 IEEBRN COc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313409 557289570 /nfs/dbraw/zinc/28/95/70/557289570.db2.gz UJLKFFCRCPIVFG-JDGZLABWSA-N 0 0 432.523 2.376 40 30 IEEBRN Cc1ccc(-n2c(=O)/c(=C/c3ccccc3OC(F)F)s/c2=C(\C#N)C(N)=O)c(C)c1 ZINC000033412977 557338334 /nfs/dbraw/zinc/33/83/34/557338334.db2.gz VGHYAHLJSBRSHJ-OZYKSPEASA-N 0 0 441.459 2.106 40 30 IEEBRN N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1 ZINC000222712167 557377512 /nfs/dbraw/zinc/37/75/12/557377512.db2.gz KJBQMGNSROJIEA-UHFFFAOYSA-N 0 0 441.509 2.280 40 30 IEEBRN CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@@H](C5=CC(=O)OC5)C[C@@]4(O)[C@@H]3CC[C@]2(O)C1 ZINC000118913469 557404930 /nfs/dbraw/zinc/40/49/30/557404930.db2.gz ZHKLYQHCORJNSY-AHUUSZAASA-N 0 0 446.540 2.469 40 30 IEEBRN N#Cc1c(NC(=O)CN2CCC(C(N)=O)CC2)sc2c1CCN(Cc1ccccc1)C2 ZINC000014162785 557424687 /nfs/dbraw/zinc/42/46/87/557424687.db2.gz APJJGHWFBSBTQS-UHFFFAOYSA-N 0 0 437.569 2.314 40 30 IEEBRN O=C(N[C@H](COCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 ZINC000213882311 557514213 /nfs/dbraw/zinc/51/42/13/557514213.db2.gz FENPPJIIQWZISH-GOSISDBHSA-N 0 0 426.425 2.105 40 30 IEEBRN COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc(OC)c1 ZINC000059514547 557827090 /nfs/dbraw/zinc/82/70/90/557827090.db2.gz XRLYJKYYTSPYLE-PXLXIMEGSA-N 0 0 427.509 2.162 40 30 IEEBRN N#Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@@H]3C(=O)N(c4cccc(C#N)c4)C(=O)[C@H]32)c1 ZINC000005892479 568738415 /nfs/dbraw/zinc/73/84/15/568738415.db2.gz GZQWFNJRACDGTN-CLGXJXAXSA-N 0 0 448.438 2.157 40 30 IEEBRN Cc1cc(-c2cccc3ccccc32)c(C#N)c(=S)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000005956090 568739324 /nfs/dbraw/zinc/73/93/24/568739324.db2.gz KCKSNTWIIVFYIL-MNVIUDHYSA-N 0 0 438.505 2.190 40 30 IEEBRN C=CCN1CCN(C(=O)C2=NNC(=O)CC2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019015593 568853375 /nfs/dbraw/zinc/85/33/75/568853375.db2.gz KBKIPAISTUXHAA-FQEVSTJZSA-N 0 0 445.523 2.030 40 30 IEEBRN C=CCN1CCN(C(=O)[C@H]2CC(=O)N(C)C2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019587295 568854494 /nfs/dbraw/zinc/85/44/94/568854494.db2.gz UBAISPJVRRXDCT-VXKWHMMOSA-N 0 0 446.551 2.242 40 30 IEEBRN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)[C@@H]1CCCO1 ZINC000015894501 568858318 /nfs/dbraw/zinc/85/83/18/568858318.db2.gz ZQQMDVTXFHNMRT-WMEAHMGQSA-N 0 0 445.360 2.230 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)CCCN1C(=O)c2ccccc2S1(=O)=O ZINC000219436227 568884814 /nfs/dbraw/zinc/88/48/14/568884814.db2.gz AULXRKLOOFZMPM-UHFFFAOYSA-N 0 0 427.482 2.166 40 30 IEEBRN COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1[N+](=O)[O-] ZINC000102959740 568890921 /nfs/dbraw/zinc/89/09/21/568890921.db2.gz PFCBOSDQXLMOSM-ZCMVEBIOSA-N 0 0 441.469 2.359 40 30 IEEBRN Cc1ccc(/N=N\c2c(C)c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1 ZINC000104308853 568903018 /nfs/dbraw/zinc/90/30/18/568903018.db2.gz JYJLAZOWRAUFBK-KCIYKBKWSA-N 0 0 444.513 2.402 40 30 IEEBRN Cc1cc(CNNC2=N[C@H]3C(=N2)C(=O)N(C)C(=O)N3C)c(C)n1-c1cccc2ccccc21 ZINC000020507318 569369539 /nfs/dbraw/zinc/36/95/39/569369539.db2.gz ZAWBPETZNACRKX-IRWMFFANSA-N 0 0 443.511 2.349 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3C)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1 ZINC000035314467 518844655 /nfs/dbraw/zinc/84/46/55/518844655.db2.gz VCFKDZZQTQOSSR-ZJTKBAOVSA-N 0 0 435.524 2.329 40 30 IEEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OCC)c1O ZINC000009323733 519123955 /nfs/dbraw/zinc/12/39/55/519123955.db2.gz HJTPJHFNLCJABH-SFQUDFHCSA-N 0 0 432.498 2.415 40 30 IEEBRN CC(=O)O[C@@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@H](C5=CC(=O)OC5)C[C@@]4(O)[C@@H]3CC[C@@]2(O)C1 ZINC000169682282 519757385 /nfs/dbraw/zinc/75/73/85/519757385.db2.gz ZHKLYQHCORJNSY-NFYPLLOASA-N 0 0 446.540 2.469 40 30 IEEBRN COc1cc(OC)c(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101310143 522795311 /nfs/dbraw/zinc/79/53/11/522795311.db2.gz KTQVUMHQQVFYFY-QNCGUBEYSA-N 0 0 430.935 2.369 40 30 IEEBRN C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCN(C)CC4)o3)cc2)C1 ZINC000036627965 524101936 /nfs/dbraw/zinc/10/19/36/524101936.db2.gz QOMVQRHCIUQJGN-INIZCTEOSA-N 0 0 429.546 2.386 40 30 IEEBRN Cc1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101312178 525218825 /nfs/dbraw/zinc/21/88/25/525218825.db2.gz HWCIOUZDWTUTJA-RYQOADHGSA-N 0 0 439.559 2.121 40 30 IEEBRN COc1ccc([C@@H]2c3c(N)nc(N4CCOCC4)nc3NC3=C2C(=O)CCC3)cc1OC ZINC000020673791 525280335 /nfs/dbraw/zinc/28/03/35/525280335.db2.gz IXZFNLZNBXFUTG-SFHVURJKSA-N 0 0 437.500 2.477 40 30 IEEBRN Cc1c(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)=C2)cnn1C ZINC000057742071 525687707 /nfs/dbraw/zinc/68/77/07/525687707.db2.gz YOTIWZCHNKALST-UHFFFAOYSA-N 0 0 438.853 2.442 40 30 IEEBRN C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020467256 525934324 /nfs/dbraw/zinc/93/43/24/525934324.db2.gz LASZHOMWXMJRPL-WLULSOSOSA-N 0 0 441.576 2.406 40 30 biogenic,in-vitro IEEBRN Cc1cc(CNNC2=N[C@H]3C(=N2)C(=O)N(C)C(=O)N3C)c(C)n1-c1cccc2ccccc21 ZINC000020507322 526093537 /nfs/dbraw/zinc/09/35/37/526093537.db2.gz ZAWBPETZNACRKX-FWGVBELNSA-N 0 0 443.511 2.349 40 30 IEEBRN CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2C(=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000005063286 556030965 /nfs/dbraw/zinc/03/09/65/556030965.db2.gz PNBPHQHQWIKLKD-VLQCVTHLSA-N 0 0 434.466 2.124 40 30 IEEBRN C=CCNC(=S)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1 ZINC000225924534 556683428 /nfs/dbraw/zinc/68/34/28/556683428.db2.gz GVSUOWWKGAGLQR-UHFFFAOYSA-N 0 0 439.589 2.112 40 30 IEEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)cc(I)c2O)C(=O)NC1=S ZINC000408964756 556902208 /nfs/dbraw/zinc/90/22/08/556902208.db2.gz RYMXKZQOIXRRPK-WEVVVXLNSA-N 0 0 448.669 2.463 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O ZINC000409127236 556965844 /nfs/dbraw/zinc/96/58/44/556965844.db2.gz CSDZLRQVMWVLNL-OAHLLOKOSA-N 0 0 431.514 2.404 40 30 IEEBRN COC(=O)C1=C(C)NC(=Cc2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)C1=O ZINC000409185231 556990906 /nfs/dbraw/zinc/99/09/06/556990906.db2.gz KJLMWQQGXOQWEM-CXUHLZMHSA-N 0 0 443.843 2.148 40 30 IEEBRN NC(=O)COc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000409200790 557000136 /nfs/dbraw/zinc/00/01/36/557000136.db2.gz JNCRNCXQZXKGNF-IWIPYMOSSA-N 0 0 438.536 2.162 40 30 IEEBRN COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(N)=O ZINC000409291536 557049734 /nfs/dbraw/zinc/04/97/34/557049734.db2.gz QCLLAWCJTWIWMM-UHFFFAOYSA-N 0 0 445.273 2.222 40 30 IEEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)cc1 ZINC000409292900 557050065 /nfs/dbraw/zinc/05/00/65/557050065.db2.gz GBGYGQHEHGSJSG-UHFFFAOYSA-N 0 0 429.274 2.468 40 30 IEEBRN COc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1OC ZINC000103979620 557141145 /nfs/dbraw/zinc/14/11/45/557141145.db2.gz PDTLBNIZVRAQTE-QGZVFWFLSA-N 0 0 431.448 2.266 40 30 IEEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3cc4c(cc3Cl)OCO4)N2N1 ZINC000588225521 557152402 /nfs/dbraw/zinc/15/24/02/557152402.db2.gz RVDQRRZEBHKUAH-SFHVURJKSA-N 0 0 426.885 2.131 40 30 IEEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3cc(Cl)c(OC)c(OC)c3)N2N1 ZINC000588226972 557154043 /nfs/dbraw/zinc/15/40/43/557154043.db2.gz AGBIUEQSPKEFOD-IBGZPJMESA-N 0 0 442.928 2.419 40 30 IEEBRN Cc1cc(Nc2nc(C(=O)N3CCC(O)CC3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1 ZINC000585295015 557270145 /nfs/dbraw/zinc/27/01/45/557270145.db2.gz YBWVRKRNNUTCJA-OAHLLOKOSA-N 0 0 441.561 2.285 40 30 IEEBRN COc1cc(OC)c(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000101310142 557288348 /nfs/dbraw/zinc/28/83/48/557288348.db2.gz KTQVUMHQQVFYFY-BHUPGPESSA-N 0 0 430.935 2.369 40 30 IEEBRN C=CCn1c(=O)/c(=C\c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)NCCCC ZINC000033597122 557342068 /nfs/dbraw/zinc/34/20/68/557342068.db2.gz GOOVQIOXYRHRDE-LNWFBJFBSA-N 0 0 433.480 2.117 40 30 IEEBRN C=CC(C)(C)[C@]12C=C(OC)C(=O)N3C(=Cc4c[nH]cn4)C(=O)N[C@@]31N(OC)c1ccccc12 ZINC000014588065 557343917 /nfs/dbraw/zinc/34/39/17/557343917.db2.gz SOHAVULMGIITDH-SSDCDQDPSA-N 0 0 447.495 2.438 40 30 in-vitro IEEBRN CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000118917790 557406368 /nfs/dbraw/zinc/40/63/68/557406368.db2.gz KYVZRGYRHWSJFB-OFVQGWEESA-N 0 0 434.504 2.467 40 30 IEEBRN C[C@@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO ZINC000599382873 557516869 /nfs/dbraw/zinc/51/68/69/557516869.db2.gz GGXMRPUKBWXVHE-MMLQVKSGSA-N 0 0 444.902 2.410 40 30 IEEBRN CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC#N ZINC000059139800 557816951 /nfs/dbraw/zinc/81/69/51/557816951.db2.gz PBVTWKCEHUNRBB-UHFFFAOYSA-N 0 0 438.303 2.349 40 30 IEEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc3c(c2)OCCO3)cc(Br)c1O ZINC000059436999 557820927 /nfs/dbraw/zinc/82/09/27/557820927.db2.gz VACSUTLPOUNQIL-GIJQJNRQSA-N 0 0 443.275 2.247 40 30 IEEBRN COc1ccc(/N=C2\S[C@H]3[C@H]([C@@H](O)[C@H](O)C[C@@H]3C(N)=O)N2CC2CCCCC2)cc1 ZINC000008296094 560208127 /nfs/dbraw/zinc/20/81/27/560208127.db2.gz WHGZVAODCFXNLJ-KMDCMAGVSA-N 0 0 433.574 2.276 40 30 biogenic,in-vitro IEEBRN N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)c1 ZINC000015673963 560230768 /nfs/dbraw/zinc/23/07/68/560230768.db2.gz OKYUWYVHPHRJSQ-MJGOQNOKSA-N 0 0 442.472 2.362 40 30 biogenic,in-vitro IEEBRN Cc1cc(-c2cccc3ccccc32)c(C#N)c(=S)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000005956088 568739352 /nfs/dbraw/zinc/73/93/52/568739352.db2.gz KCKSNTWIIVFYIL-ZSYZGHEHSA-N 0 0 438.505 2.190 40 30 IEEBRN C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)c2cnccn2)CCO1 ZINC000019016009 568853197 /nfs/dbraw/zinc/85/31/97/568853197.db2.gz YYGBXVLNIHEQPS-VWLOTQADSA-N 0 0 443.507 2.295 40 30 IEEBRN O=C(CCN1CCOCC1)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1 ZINC000019291919 568853730 /nfs/dbraw/zinc/85/37/30/568853730.db2.gz JYGIZGYEQVNUAF-UHFFFAOYSA-N 0 0 438.572 2.211 40 30 IEEBRN C/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 ZINC000102960302 568890941 /nfs/dbraw/zinc/89/09/41/568890941.db2.gz XASFRVNMVUTYPY-ILMMAIJJSA-N 0 0 442.497 2.460 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245230136 569205398 /nfs/dbraw/zinc/20/53/98/569205398.db2.gz MDMFAGFHCFEVOC-XGVVWFOMSA-N 0 0 449.551 2.088 40 30 IEEBRN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(C(=O)OC)=Nc3nnnn32)cc1 ZINC000010231908 569261608 /nfs/dbraw/zinc/26/16/08/569261608.db2.gz ZRNGQLBABCHYGI-IBGZPJMESA-N 0 0 435.440 2.405 40 30 IEEBRN Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000409212566 569287381 /nfs/dbraw/zinc/28/73/81/569287381.db2.gz RAMGMRWWCKITOJ-UHFFFAOYSA-N 0 0 432.575 2.190 40 30 IEEBRN CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 ZINC000254458869 569365242 /nfs/dbraw/zinc/36/52/42/569365242.db2.gz XSFJVAJPIHIPKU-GHMUIRBKSA-N 0 0 434.504 2.275 40 30 IEEBRN C#CCOc1c(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cccc1OC ZINC000096193425 518315825 /nfs/dbraw/zinc/31/58/25/518315825.db2.gz SDWODTYEWKIBHF-AQTBWJFISA-N 0 0 425.466 2.161 40 30 IEEBRN C#CCOc1ccc(CN2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)cc1OC ZINC000072347488 518326430 /nfs/dbraw/zinc/32/64/30/518326430.db2.gz VJMUBPNLXFUPRA-IAGOWNOFSA-N 0 0 438.528 2.375 40 30 IEEBRN C/C(Cl)=C/Cn1c(N=NC=CCc2ccc([N+](=O)[O-])o2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005220294 518476669 /nfs/dbraw/zinc/47/66/69/518476669.db2.gz TZEGAVLAMDXFQT-ZUNZPXOUSA-N 0 0 433.812 2.178 40 30 IEEBRN C=C1[C@@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]12 ZINC000068601857 518666733 /nfs/dbraw/zinc/66/67/33/518666733.db2.gz ZVRWSEZXTHNRRP-HUJZLXDZSA-N 0 0 430.497 2.308 40 30 IEEBRN C=CCN1C(=O)/C(=c2/s/c(=C3/Sc4ccccc4N3C)c(=O)n2CC)SC1=S ZINC000100500038 518833649 /nfs/dbraw/zinc/83/36/49/518833649.db2.gz VCLXKIKIBMULGG-JTFWXBGUSA-N 0 0 447.632 2.392 40 30 IEEBRN C=CCN1CCN(C(=O)[C@H]2CC(=O)N(C)C2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019587299 518863238 /nfs/dbraw/zinc/86/32/38/518863238.db2.gz UBAISPJVRRXDCT-YADHBBJMSA-N 0 0 446.551 2.242 40 30 IEEBRN C=CCOc1ccc([C@@H]2[C@@H](C(=O)OCC)C(=O)C[C@](C)(O)[C@H]2C(=O)OCC)cc1OC ZINC000005541878 519045188 /nfs/dbraw/zinc/04/51/88/519045188.db2.gz CRRWQWUFWSNPQG-AWWSKVOZSA-N 0 0 434.485 2.426 40 30 IEEBRN C=CCSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)s1 ZINC000225504504 519088917 /nfs/dbraw/zinc/08/89/17/519088917.db2.gz JKKISTLAPWRWIU-CYBMUJFWSA-N 0 0 426.545 2.290 40 30 IEEBRN CC(=O)O[C@H]1C(=O)C2=C(C(=O)[C@]13C[C@@H]3C)[C@H](OC(C)=O)[C@@H](O)[C@H]1C(C)=C(C)CC[C@]21C ZINC000068601853 519757901 /nfs/dbraw/zinc/75/79/01/519757901.db2.gz IQTCQVHCMZQQMT-JTTLXEOUSA-N 0 0 430.497 2.452 40 30 IEEBRN CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000081125369 520612771 /nfs/dbraw/zinc/61/27/71/520612771.db2.gz XSFJVAJPIHIPKU-UAUJMVRESA-N 0 0 434.504 2.275 40 30 in-man IEEBRN COc1cc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)ccc1OCC#N ZINC000096193341 521949578 /nfs/dbraw/zinc/94/95/78/521949578.db2.gz QQRVXSJXJHMQQB-BOPFTXTBSA-N 0 0 426.454 2.051 40 30 IEEBRN COc1cc(C=Nn2cnnc2N=NCc2cc(OC)c(O)c(OC)c2)cc(OC)c1O ZINC000036490496 522007724 /nfs/dbraw/zinc/00/77/24/522007724.db2.gz XRWPQCHNTNBOIR-YREYKXODSA-N 0 0 442.432 2.052 40 30 IEEBRN COc1ccc(/N=C2\S[C@H]3[C@H]([C@@H](O)[C@H](O)C[C@@H]3C(N)=O)N2Cc2ccc(F)cc2)cc1 ZINC000008295595 523472710 /nfs/dbraw/zinc/47/27/10/523472710.db2.gz JKGLYRUJTULDFV-FCCRUCBYSA-N 0 0 445.516 2.035 40 30 biogenic,in-vitro IEEBRN COc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313399 526138226 /nfs/dbraw/zinc/13/82/26/526138226.db2.gz UJLKFFCRCPIVFG-ZYGCFWSJSA-N 0 0 432.523 2.376 40 30 IEEBRN Oc1ccc(/C=N\N=c2\[nH][nH]/c(=N/N=C\c3ccc(O)cc3O)c3ccccc32)c(O)c1 ZINC000004946470 526339193 /nfs/dbraw/zinc/33/91/93/526339193.db2.gz KHMFQNBWCPWXQN-CBSQCECLSA-N 0 0 430.424 2.188 40 30 IEEBRN N#Cc1ccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)NC4CCCCC4)CO[C@H]23)cc1 ZINC000015709181 526659791 /nfs/dbraw/zinc/65/97/91/526659791.db2.gz QVDNNFUICVVFSZ-WJFTUGDTSA-N 0 0 430.530 2.438 40 30 biogenic,in-vitro IEEBRN COc1ccccc1C(C)N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000009140335 555509650 /nfs/dbraw/zinc/50/96/50/555509650.db2.gz NANMYVSQLFWYLX-XSFVSMFZSA-N 0 0 434.474 2.460 40 30 IEEBRN C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OC ZINC000408549153 555823054 /nfs/dbraw/zinc/82/30/54/555823054.db2.gz PZALSFLUPHWVBZ-WUXMJOGZSA-N 0 0 425.235 2.088 40 30 IEEBRN CC(C)COc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000408605286 555966190 /nfs/dbraw/zinc/96/61/90/555966190.db2.gz YDPGCSAKXLHOQK-HZHRSRAPSA-N 0 0 441.536 2.026 40 30 IEEBRN C=C1C(=O)[C@]23[C@@H](O)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O ZINC000004268240 555980717 /nfs/dbraw/zinc/98/07/17/555980717.db2.gz GWDJUKOHZWNSBO-ZKIMVMNLSA-N 0 0 434.529 2.179 40 30 IEEBRN CO[C@]12[C@@H](O)C[C@@]3(C)[C@@H](CC[C@@]3(O)C(=O)COC(C)=O)[C@@H]1CCC1=CC(=O)CC[C@@]12C ZINC000011612676 556342409 /nfs/dbraw/zinc/34/24/09/556342409.db2.gz ZFYLDNFHXRPUCP-KUDOVOOCSA-N 0 0 434.529 2.121 40 30 IEEBRN O=S(=O)(N/N=C/c1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 ZINC000034171922 556571549 /nfs/dbraw/zinc/57/15/49/556571549.db2.gz RXDKVYZMLCDVMV-KBNZVFGVSA-N 0 0 442.522 2.311 40 30 IEEBRN C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)s1 ZINC000224424250 556626471 /nfs/dbraw/zinc/62/64/71/556626471.db2.gz ALFKCVDWVAOLDJ-ZDUSSCGKSA-N 0 0 426.545 2.372 40 30 IEEBRN COc1cc(/C=N/NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc(Br)c1O ZINC000408863837 556873143 /nfs/dbraw/zinc/87/31/43/556873143.db2.gz UWLVJTRIXZOAIO-LZYBPNLTSA-N 0 0 430.236 2.384 40 30 IEEBRN C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C1=O ZINC000409139023 556971050 /nfs/dbraw/zinc/97/10/50/556971050.db2.gz LIFPGLLVZKUNHX-NTUHNPAUSA-N 0 0 439.262 2.478 40 30 IEEBRN CCSc1nnc(NC(=O)CSc2nnc(NN=Cc3cnn(CC)c3)[nH]2)s1 ZINC000020215363 556999159 /nfs/dbraw/zinc/99/91/59/556999159.db2.gz HRZSIKBYTBXQEJ-PJQLUOCWSA-N 0 0 438.568 2.161 40 30 IEEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1OC ZINC000409211710 557006397 /nfs/dbraw/zinc/00/63/97/557006397.db2.gz NZAPBURYGHNULZ-GZQZNAIASA-N 0 0 430.482 2.039 40 30 IEEBRN C=CCSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)s1 ZINC000222761938 557026247 /nfs/dbraw/zinc/02/62/47/557026247.db2.gz CAWZTEILPOYVAW-ZDUSSCGKSA-N 0 0 426.545 2.290 40 30 IEEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(N)=O ZINC000409275059 557043373 /nfs/dbraw/zinc/04/33/73/557043373.db2.gz HPXBLMUEKPCWCF-UHFFFAOYSA-N 0 0 429.274 2.468 40 30 IEEBRN N=C(NN=Cc1cccc([N+](=O)[O-])c1)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000100496379 557114130 /nfs/dbraw/zinc/11/41/30/557114130.db2.gz SZKUSDNLAVRFBT-IXJMWADBSA-N 0 0 442.413 2.427 40 30 IEEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3cc(OC)c(OC)cc3Cl)N2N1 ZINC000588225426 557152142 /nfs/dbraw/zinc/15/21/42/557152142.db2.gz FCCSOJQMVBORDX-LJQANCHMSA-N 0 0 442.928 2.419 40 30 IEEBRN C=CCSC1=NC(=O)C2=c3cc(Br)ccc3=N[C@H](c3cccc(C)n3)N2N1 ZINC000588226735 557153532 /nfs/dbraw/zinc/15/35/32/557153532.db2.gz WCFCCFALMMDKBP-KRWDZBQOSA-N 0 0 442.342 2.215 40 30 IEEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3cc(Cl)c(OC)c(OC)c3)N2N1 ZINC000588226973 557154000 /nfs/dbraw/zinc/15/40/00/557154000.db2.gz AGBIUEQSPKEFOD-LJQANCHMSA-N 0 0 442.928 2.419 40 30 IEEBRN COc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101306912 557287436 /nfs/dbraw/zinc/28/74/36/557287436.db2.gz UPFYHTYAMDTRLR-MJJLBULHSA-N 0 0 432.523 2.376 40 30 IEEBRN Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312552 557289226 /nfs/dbraw/zinc/28/92/26/557289226.db2.gz QSFSGRNYJXNWCY-MVPMXXAQSA-N 0 0 439.559 2.121 40 30 IEEBRN COc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318398 557291185 /nfs/dbraw/zinc/29/11/85/557291185.db2.gz AKMAJOSUUWJUBO-QZDOXPCSSA-N 0 0 446.550 2.371 40 30 IEEBRN Cc1cccc(C)c1NC(=O)[C@@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N\NC(N)=S ZINC000102936181 557310164 /nfs/dbraw/zinc/31/01/64/557310164.db2.gz IGFALKNNOCNHBX-XNFBTZRQSA-N 0 0 437.525 2.238 40 30 IEEBRN CCOC(=O)C(C(=O)c1ccccc1)=C(N)NC(=N)Nc1nc(C)c2cc(OC)ccc2n1 ZINC000105174131 557330406 /nfs/dbraw/zinc/33/04/06/557330406.db2.gz YMYPMFGCIALMTL-ZZEZOPTASA-N 0 0 448.483 2.290 40 30 IEEBRN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)[C@H]1CCCO1 ZINC000105349299 557331063 /nfs/dbraw/zinc/33/10/63/557331063.db2.gz RMOXPADIDZBKBE-QDSYXMFVSA-N 0 0 434.461 2.486 40 30 IEEBRN CCN(CC)c1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000105350042 557331080 /nfs/dbraw/zinc/33/10/80/557331080.db2.gz ZJROHENWEBCPKV-SEEFQAEXSA-N 0 0 437.587 2.313 40 30 IEEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O ZINC000014155716 557427383 /nfs/dbraw/zinc/42/73/83/557427383.db2.gz DOUDILPYIOLRNG-UHFFFAOYSA-N 0 0 429.498 2.210 40 30 IEEBRN CC(C)(C)OC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O ZINC000105578568 557507714 /nfs/dbraw/zinc/50/77/14/557507714.db2.gz FWRRURPRGINXSY-OAHLLOKOSA-N 0 0 434.445 2.011 40 30 IEEBRN O=[N+]([O-])c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(/C=N/n2cnnc2)c1 ZINC000059488609 557825641 /nfs/dbraw/zinc/82/56/41/557825641.db2.gz NXQRLWXMGQRXBB-BHGWPJFGSA-N 0 0 435.444 2.119 40 30 IEEBRN NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2F)CC1 ZINC000059488652 557825699 /nfs/dbraw/zinc/82/56/99/557825699.db2.gz YDNLKSPKMGYOAA-WSDLNYQXSA-N 0 0 449.464 2.066 40 30 IEEBRN N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1 ZINC000222831354 568664322 /nfs/dbraw/zinc/66/43/22/568664322.db2.gz LDMFOYISHRTRBX-UHFFFAOYSA-N 0 0 435.889 2.250 40 30 IEEBRN COC(=O)C1=Nc2nnnn2[C@H](c2cccc(Br)c2)C1C(=O)c1ccco1 ZINC000010232498 568795078 /nfs/dbraw/zinc/79/50/78/568795078.db2.gz SIKSJWDKVLIASS-CQSZACIVSA-N 0 0 430.218 2.354 40 30 IEEBRN C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019015599 568853342 /nfs/dbraw/zinc/85/33/42/568853342.db2.gz XARRLUXQZVFTRS-UNMCSNQZSA-N 0 0 432.524 2.043 40 30 IEEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C ZINC000033939954 568867082 /nfs/dbraw/zinc/86/70/82/568867082.db2.gz HFRKEIRSJBYMLJ-ZNUPKAMDSA-N 0 0 443.588 2.323 40 30 IEEBRN Cc1ccc(/N=N\c2c(C)c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1 ZINC000104308849 568903136 /nfs/dbraw/zinc/90/31/36/568903136.db2.gz JYJLAZOWRAUFBK-RZSRVZAHSA-N 0 0 444.513 2.402 40 30 IEEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245229948 569205369 /nfs/dbraw/zinc/20/53/69/569205369.db2.gz ISEBNPVAKKZAKL-LMHDGWJKSA-N 0 0 441.572 2.221 40 30 IEEBRN Cc1cccc(COC[C@@H]2CCS(=O)(=O)C23CN(C(=O)c2cccc(C#N)c2)C3)n1 ZINC000306129672 569286523 /nfs/dbraw/zinc/28/65/23/569286523.db2.gz IJFXYXBFEBJXJQ-IBGZPJMESA-N 0 0 425.510 2.108 40 30 IEEBRN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)[C@@H]1CCCO1 ZINC000008974706 569292714 /nfs/dbraw/zinc/29/27/14/569292714.db2.gz RMOXPADIDZBKBE-KUWGAMMKSA-N 0 0 434.461 2.486 40 30 IEEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1cc(Br)c(O)c(OC)c1 ZINC000009559962 569297315 /nfs/dbraw/zinc/29/73/15/569297315.db2.gz NXSISCUBSDSTEL-KPWYMIHSSA-N 0 0 438.274 2.419 40 30 IEEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cc(Br)c(O)c(OC)c1 ZINC000009559964 569297339 /nfs/dbraw/zinc/29/73/39/569297339.db2.gz NXSISCUBSDSTEL-SVIKCVJRSA-N 0 0 438.274 2.419 40 30 IEEBRN CC(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013084971 569309329 /nfs/dbraw/zinc/30/93/29/569309329.db2.gz DURWUPDRJCBEKQ-JOCHJYFZSA-N 0 0 433.512 2.418 40 30 IEEBRN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(\C)Cl)cc1OC ZINC000008816610 569476786 /nfs/dbraw/zinc/47/67/86/569476786.db2.gz YIGNKAHPQQXKBV-KXOILSGTSA-N 0 0 432.868 2.029 40 30 IEEBRN C/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 ZINC000021334057 518573190 /nfs/dbraw/zinc/57/31/90/518573190.db2.gz XASFRVNMVUTYPY-MRDJGTGFSA-N 0 0 442.497 2.460 40 30 IEEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C ZINC000033939952 518847127 /nfs/dbraw/zinc/84/71/27/518847127.db2.gz HFRKEIRSJBYMLJ-XFCVNHLCSA-N 0 0 443.588 2.323 40 30 IEEBRN CC(=O)O[C@@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@@H](C5=CC(=O)OC5)C[C@@]4(O)[C@@H]3CC[C@@]2(O)C1 ZINC000169682280 519757510 /nfs/dbraw/zinc/75/75/10/519757510.db2.gz ZHKLYQHCORJNSY-LUGUNEQHSA-N 0 0 446.540 2.469 40 30 IEEBRN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C ZINC000101313228 522714909 /nfs/dbraw/zinc/71/49/09/522714909.db2.gz VYISHGSMMNOYHR-ZZJCVSNXSA-N 0 0 447.376 2.314 40 30 IEEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000019638133 523970805 /nfs/dbraw/zinc/97/08/05/523970805.db2.gz ZMAOUEHDBVEGOX-YHJVDBJQSA-N 0 0 443.496 2.498 40 30 IEEBRN COc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101306902 524533207 /nfs/dbraw/zinc/53/32/07/524533207.db2.gz UPFYHTYAMDTRLR-AUSANRGPSA-N 0 0 432.523 2.376 40 30 IEEBRN COc1ccc2nc(NCCNC(=S)NCCCN3CCOCC3)c(C#N)cc2c1 ZINC000013555999 525677024 /nfs/dbraw/zinc/67/70/24/525677024.db2.gz VTPFMGSSTNGTAN-UHFFFAOYSA-N 0 0 428.562 2.125 40 30 IEEBRN NC(=O)c1cncc(C#CC2(NC(=O)CCn3c(=O)oc4ccccc43)CCCCC2)c1 ZINC000012224514 527097201 /nfs/dbraw/zinc/09/72/01/527097201.db2.gz NJRIBIAZHKVAHO-UHFFFAOYSA-N 0 0 432.480 2.349 40 30 IEEBRN CC(=O)OC[C@@H](OC(C)=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000004683008 556006003 /nfs/dbraw/zinc/00/60/03/556006003.db2.gz PGNUSCYOMSFGDE-TVWUHQBQSA-N 0 0 446.540 2.491 40 30 IEEBRN CC(N=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1 ZINC000408725221 556154483 /nfs/dbraw/zinc/15/44/83/556154483.db2.gz DNTVHRGAEMNGQH-BUVRLJJBSA-N 0 0 426.481 2.443 40 30 IEEBRN COc1ccc(Nc2nc(N=NCc3ccc(O)cc3O)nc(N3CCOCC3)n2)cc1 ZINC000014920425 556458647 /nfs/dbraw/zinc/45/86/47/556458647.db2.gz XLBROTUBDUQPQA-XKZIYDEJSA-N 0 0 437.460 2.318 40 30 IEEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000032634894 556543263 /nfs/dbraw/zinc/54/32/63/556543263.db2.gz NEIYGZHRUXQCBD-MVPMXXAQSA-N 0 0 439.559 2.203 40 30 IEEBRN CC(=O)Nc1ccc(/C=C2/NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1 ZINC000033493140 556564717 /nfs/dbraw/zinc/56/47/17/556564717.db2.gz SYBOIIILYUMIDY-KQRVFROYSA-N 0 0 433.445 2.388 40 30 IEEBRN COc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)cc(I)c1O ZINC000016283382 556596993 /nfs/dbraw/zinc/59/69/93/556596993.db2.gz XUWILAUTPMDWAH-CNHKJKLMSA-N 0 0 438.229 2.282 40 30 IEEBRN C=CCN(c1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1)S(C)(=O)=O ZINC000224722653 556644109 /nfs/dbraw/zinc/64/41/09/556644109.db2.gz KWKKJXSJWSBQGU-UHFFFAOYSA-N 0 0 443.569 2.401 40 30 IEEBRN CC(=O)/C(=C\NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccccc1C ZINC000017222302 556673711 /nfs/dbraw/zinc/67/37/11/556673711.db2.gz ZNUSQIXRRJGIKL-LFIBNONCSA-N 0 0 432.527 2.040 40 30 IEEBRN COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1 ZINC000013565691 556697336 /nfs/dbraw/zinc/69/73/36/556697336.db2.gz ZKCVUTLDDYSHCM-JOCHJYFZSA-N 0 0 449.555 2.411 40 30 IEEBRN C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O ZINC000222704879 556988315 /nfs/dbraw/zinc/98/83/15/556988315.db2.gz ZVPKWSUVWMXFLE-IBGZPJMESA-N 0 0 443.569 2.168 40 30 IEEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1OC ZINC000409211712 557006452 /nfs/dbraw/zinc/00/64/52/557006452.db2.gz NZAPBURYGHNULZ-JQFNYASXSA-N 0 0 430.482 2.039 40 30 IEEBRN COC(=O)[C@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] ZINC000409346190 557082239 /nfs/dbraw/zinc/08/22/39/557082239.db2.gz LIAGPMRMQHPABN-JTQLQIEISA-N 0 0 446.803 2.486 40 30 IEEBRN COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OCC(=O)OC(C)C ZINC000409365540 557083865 /nfs/dbraw/zinc/08/38/65/557083865.db2.gz YFXRXTDXKYZGSC-UHFFFAOYSA-N 0 0 441.440 2.332 40 30 IEEBRN Cc1nc(Nc2nc(C(=O)N3CCC(O)CC3)cs2)cc([C@H]2CCCN(CC#N)C2)n1 ZINC000585293730 557232498 /nfs/dbraw/zinc/23/24/98/557232498.db2.gz LIFIJKHFZZQMTD-HNNXBMFYSA-N 0 0 441.561 2.285 40 30 IEEBRN Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101305897 557287054 /nfs/dbraw/zinc/28/70/54/557287054.db2.gz UMOQDGJZZPFBIL-RYQOADHGSA-N 0 0 439.559 2.121 40 30 IEEBRN COc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101306919 557287466 /nfs/dbraw/zinc/28/74/66/557287466.db2.gz UPFYHTYAMDTRLR-QNVBTPIISA-N 0 0 432.523 2.376 40 30 IEEBRN CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000118917788 557406358 /nfs/dbraw/zinc/40/63/58/557406358.db2.gz KYVZRGYRHWSJFB-UDZLSOLHSA-N 0 0 434.504 2.467 40 30 IEEBRN Cc1cc(-c2cccc3ccccc32)c(C#N)c(=S)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000005956087 568739391 /nfs/dbraw/zinc/73/93/91/568739391.db2.gz KCKSNTWIIVFYIL-POHUPDAJSA-N 0 0 438.505 2.190 40 30 IEEBRN C#Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@H]3C(=O)N(c4cccc(C#C)c4)C(=O)[C@@H]32)c1 ZINC000005892460 568804798 /nfs/dbraw/zinc/80/47/98/568804798.db2.gz FQMQJOTYMKWZHX-JWDUHDAQSA-N 0 0 446.462 2.376 40 30 IEEBRN C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)c2nc[nH]n2)CCO1 ZINC000019016017 568853357 /nfs/dbraw/zinc/85/33/57/568853357.db2.gz WFGQTBLLHDJCDM-QFIPXVFZSA-N 0 0 437.525 2.289 40 30 IEEBRN C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccnn2C)C1 ZINC000019289080 568853529 /nfs/dbraw/zinc/85/35/29/568853529.db2.gz UJDVIFCQKICIDM-RUZDIDTESA-N 0 0 427.508 2.307 40 30 IEEBRN C=CCn1c2nn(CN(CC(=O)OC)CC(F)(F)F)c(=S)n2c2ccccc2c1=O ZINC000032935473 568866433 /nfs/dbraw/zinc/86/64/33/568866433.db2.gz PLJNODMUPLIZAS-UHFFFAOYSA-N 0 0 441.435 2.361 40 30 IEEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1 ZINC000034704775 568896188 /nfs/dbraw/zinc/89/61/88/568896188.db2.gz JKAZZGXNDXWBLI-UYRXBGFRSA-N 0 0 449.445 2.360 40 30 IEEBRN C=CCN1CCN(C(=O)[C@H]2CC(=O)N(CC)C2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000257326023 568922119 /nfs/dbraw/zinc/92/21/19/568922119.db2.gz WVLUDNOOOZHTMA-GOTSBHOMSA-N 0 0 446.551 2.385 40 30 IEEBRN CC(C)(C)OC(=O)N[C@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OCc1ccccc1 ZINC000256005793 569155666 /nfs/dbraw/zinc/15/56/66/569155666.db2.gz UZVYXLRCVBQZNV-OAHLLOKOSA-N 0 0 434.445 2.011 40 30 IEEBRN N#Cc1ccc(NC(=O)CSc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000409387795 569287669 /nfs/dbraw/zinc/28/76/69/569287669.db2.gz BNJWZVXLKOTGRK-UHFFFAOYSA-N 0 0 447.524 2.476 40 30 IEEBRN