smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000220407322 524251435 /nfs/dbraw/zinc/25/14/35/524251435.db2.gz UEZVIMHMNAGAST-ZDUSSCGKSA-N 0 0 402.432 2.454 40 30 HEEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(F)cc2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000007950872 527359459 /nfs/dbraw/zinc/35/94/59/527359459.db2.gz GTCKVGPMEDCQCV-XDHOZWIPSA-N 0 0 408.411 2.201 40 30 HEEBRN C=CCN(CCNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000001632239 557277747 /nfs/dbraw/zinc/27/77/47/557277747.db2.gz PAGGCYIMQFERAQ-UHFFFAOYSA-N 0 0 408.545 2.459 40 30 HEEBRN CS(=O)(=O)OC[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1COS(C)(=O)=O ZINC000001721882 557283037 /nfs/dbraw/zinc/28/30/37/557283037.db2.gz LKFYVQJGQLOGDN-VCAKUFKGSA-N 0 0 422.524 2.462 40 30 HEEBRN CC(=O)OCC(=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 ZINC000002096642 557313359 /nfs/dbraw/zinc/31/33/59/557313359.db2.gz LRJOMUJRLNCICJ-TXNHZKHASA-N 0 0 402.487 2.128 40 30 HEEBRN Cc1ccc(S(=O)(=O)OCC[C@@H](O)COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002581363 557358039 /nfs/dbraw/zinc/35/80/39/557358039.db2.gz QFTXCKUWSDSERO-MRXNPFEDSA-N 0 0 414.501 2.165 40 30 HEEBRN CC(=O)C1=C(C)N=c2sc(=Cc3ccncc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000408730116 557789623 /nfs/dbraw/zinc/78/96/23/557789623.db2.gz NOOHQIVAEUXKLW-YMFQVDJJSA-N 0 0 418.522 2.285 40 30 HEEBRN COc1ccc(/N=C2\SC(CC(N)=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000020247997 558351589 /nfs/dbraw/zinc/35/15/89/558351589.db2.gz HVZISXVCMOMWSH-WXVFVKJXSA-N 0 0 413.455 2.431 40 30 HEEBRN COc1ccc(/C=C2\NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1 ZINC000017223129 558826000 /nfs/dbraw/zinc/82/60/00/558826000.db2.gz DWSUMOWEZKOYPB-NMDCVMFOSA-N 0 0 406.419 2.439 40 30 HEEBRN C[C@@H](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O ZINC000095681958 559087989 /nfs/dbraw/zinc/08/79/89/559087989.db2.gz AKQWPEOOTKFCGI-CXAGYDPISA-N 0 0 406.435 2.092 40 30 HEEBRN Cc1cc(Nc2nc(C(=O)N3CCCO3)cs2)nc([C@H]2CCCN(CC#N)C2)n1 ZINC000585294006 559126923 /nfs/dbraw/zinc/12/69/23/559126923.db2.gz MTQXCFXXHLARQU-AWEZNQCLSA-N 0 0 413.507 2.466 40 30 HEEBRN CC(C)OCCNC(=O)c1csc([N-]c2nccc([C@H]3CCCN3CC#N)n2)n1 ZINC000585294075 559126926 /nfs/dbraw/zinc/12/69/26/559126926.db2.gz NMTZDTXKHXCYPL-MRXNPFEDSA-N 0 0 415.523 2.492 40 30 HEEBRN Cc1c(NC(=S)NN=C2c3ccccc3N(C)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000101000196 559142537 /nfs/dbraw/zinc/14/25/37/559142537.db2.gz KVPZXIZPWZPTPD-PTGBLXJZSA-N 0 0 420.498 2.152 40 30 HEEBRN CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000101061329 559142964 /nfs/dbraw/zinc/14/29/64/559142964.db2.gz KLODGXDOIPQICJ-HPJJITKJSA-N 0 0 407.286 2.210 40 30 HEEBRN CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000101061327 559142965 /nfs/dbraw/zinc/14/29/65/559142965.db2.gz KLODGXDOIPQICJ-KBUSKATCSA-N 0 0 407.286 2.210 40 30 HEEBRN CCN(CC)c1ccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301368 559144572 /nfs/dbraw/zinc/14/45/72/559144572.db2.gz RLYRUBBDTUORIQ-VFAFWLKOSA-N 0 0 406.533 2.048 40 30 HEEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000101317914 559146194 /nfs/dbraw/zinc/14/61/94/559146194.db2.gz GTOKUFFJVVAUCD-MMHGPVSCSA-N 0 0 416.480 2.331 40 30 HEEBRN CCOc1cc(/C=N/NC(=N)C(=N)N/N=C\c2ccc(O)c(OCC)c2)ccc1O ZINC000104369290 559160615 /nfs/dbraw/zinc/16/06/15/559160615.db2.gz RUPDERXURICXBJ-QEUMEHMPSA-N 0 0 412.450 2.397 40 30 HEEBRN CC(=O)Nc1ccc(/C=N\NC(=N)C(=N)N/N=C\c2ccc(NC(C)=O)cc2)cc1 ZINC000104368549 559160633 /nfs/dbraw/zinc/16/06/33/559160633.db2.gz DDUKWFXIXYOYBY-CBSQCECLSA-N 0 0 406.450 2.105 40 30 HEEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O ZINC000224248282 559222563 /nfs/dbraw/zinc/22/25/63/559222563.db2.gz NOWBSJMFGAEKAZ-UHFFFAOYSA-N 0 0 415.515 2.311 40 30 HEEBRN C=CCSc1nnc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)s1 ZINC000224631105 559248940 /nfs/dbraw/zinc/24/89/40/559248940.db2.gz MEBRXLBDIHDZSB-UHFFFAOYSA-N 0 0 420.567 2.453 40 30 HEEBRN NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccccc1)N2Cc1ccc(F)cc1 ZINC000008295630 560208088 /nfs/dbraw/zinc/20/80/88/560208088.db2.gz BMTOQNROZIYFKS-ZJQYEIQWSA-N 0 0 415.490 2.026 40 30 biogenic,in-vitro HEEBRN O=C(Cn1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c2ccccc21)N1CCOCC1 ZINC000408850676 560647176 /nfs/dbraw/zinc/64/71/76/560647176.db2.gz QPRBRRRQNBAUFF-JJFYIABZSA-N 0 0 408.418 2.249 40 30 HEEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(C)(=O)=O ZINC000409128322 560681337 /nfs/dbraw/zinc/68/13/37/560681337.db2.gz DNCNZHPBXNBXAG-UHFFFAOYSA-N 0 0 417.487 2.016 40 30 HEEBRN CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C ZINC000066348754 568460411 /nfs/dbraw/zinc/46/04/11/568460411.db2.gz ZOCUOMKMBMEYQV-UDZABEMNSA-N 0 0 420.477 2.221 40 30 HEEBRN CCOc1ccc(C(=O)C2C(C(=O)OC)=Nc3nnnn3[C@H]2c2ccc(O)cc2)cc1 ZINC000010232150 568940991 /nfs/dbraw/zinc/94/09/91/568940991.db2.gz VYJZORYYALREOA-SFHVURJKSA-N 0 0 421.413 2.102 40 30 HEEBRN C=CCn1c(SCC(=O)NCC(=O)OCC)nc2sc3c(c2c1=O)CCCC3 ZINC000006401650 568967613 /nfs/dbraw/zinc/96/76/13/568967613.db2.gz FSPXWWSCPGAPIR-UHFFFAOYSA-N 0 0 421.544 2.294 40 30 HEEBRN C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)[C@H]2CCCO2)C1 ZINC000019014194 569017708 /nfs/dbraw/zinc/01/77/08/569017708.db2.gz VICDGQJYUXESGK-RCZVLFRGSA-N 0 0 417.509 2.438 40 30 HEEBRN C=CCN1C[C@@H](C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)CC2)CC1=O ZINC000019128456 569017821 /nfs/dbraw/zinc/01/78/21/569017821.db2.gz GXZRPLVSRUIVCC-YESZJQIVSA-N 0 0 421.492 2.455 40 30 HEEBRN CC(C)=NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1 ZINC000575424692 569026712 /nfs/dbraw/zinc/02/67/12/569026712.db2.gz VOQLWUBZUZKJBK-LBPRGKRZSA-N 0 0 409.327 2.023 40 30 HEEBRN CCOC(=O)C1C=Nc2c(C#N)cnn2[C@]1(C(=O)OCC)c1c[nH]c2ccccc21 ZINC000001582610 569030607 /nfs/dbraw/zinc/03/06/07/569030607.db2.gz VLRPJGCRCSUOGF-OAQYLSRUSA-N 0 0 405.414 2.415 40 30 HEEBRN COC(=O)CN1C(=O)C(=Cc2ccccc2OCc2ccccc2C#N)NC1=S ZINC000409215373 569386970 /nfs/dbraw/zinc/38/69/70/569386970.db2.gz ZWUPQUXREMHAFP-YVLHZVERSA-N 0 0 407.451 2.368 40 30 HEEBRN CC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc(C#N)c2)n1 ZINC000008297251 291203437 /nfs/dbraw/zinc/20/34/37/291203437.db2.gz KJRSZQTUOBCGOE-RNIPGJKVSA-N 0 0 422.489 2.414 40 30 biogenic,in-vitro HEEBRN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000101308826 522714370 /nfs/dbraw/zinc/71/43/70/522714370.db2.gz GMOSTIOZGWZRLK-AAGTZJIKSA-N 0 0 409.316 2.241 40 30 HEEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC ZINC000032504192 523821225 /nfs/dbraw/zinc/82/12/25/523821225.db2.gz JBTKMJXRSUCFTE-AFUIRZCSSA-N 0 0 412.533 2.351 40 30 HEEBRN COc1ccc(OC)c(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101304581 524843188 /nfs/dbraw/zinc/84/31/88/524843188.db2.gz KKOPDIIOAFGKME-ZWEUNIGQSA-N 0 0 412.533 2.351 40 30 HEEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1 ZINC000005004716 557624413 /nfs/dbraw/zinc/62/44/13/557624413.db2.gz CTGSZKNLORWSMQ-VIQHNZTISA-N 0 0 414.476 2.097 40 30 HEEBRN FC(F)(F)c1nn(CN2CCOCC2)c(=S)n1/N=C/c1ccc2c(c1)OCO2 ZINC000020528701 558383977 /nfs/dbraw/zinc/38/39/77/558383977.db2.gz KNZHVBRUSYUQCC-DNTJNYDQSA-N 0 0 415.397 2.333 40 30 HEEBRN COc1ccc(/C=N/NC(=N)c2nc3ccccc3[n+]([O-])c2N)cc1Br ZINC000016226546 558779772 /nfs/dbraw/zinc/77/97/72/558779772.db2.gz VFOJYTOPTFWVKB-ZVBGSRNCSA-N 0 0 415.251 2.171 40 30 HEEBRN CC(C)Cn1c(NN=Cc2c(F)cccc2Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000096306579 559109238 /nfs/dbraw/zinc/10/92/38/559109238.db2.gz JBDFUOYSAYIRGO-ODCIPOBUSA-N 0 0 406.849 2.328 40 30 HEEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)C(=O)NC1=S ZINC000408902803 560652356 /nfs/dbraw/zinc/65/23/56/560652356.db2.gz LKVOMQZMJOSORN-DHZHZOJOSA-N 0 0 406.261 2.164 40 30 HEEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc3c(cc2OC)OCO3)C1=O ZINC000409088276 560675115 /nfs/dbraw/zinc/67/51/15/560675115.db2.gz WNZSDEDSHLMKFN-AUWJEWJLSA-N 0 0 405.428 2.382 40 30 HEEBRN C[C@@H](O)C(=O)/C=C/C=C/C(=O)O[C@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12 ZINC000100063020 560723829 /nfs/dbraw/zinc/72/38/29/560723829.db2.gz AEKOKNWQDFKVGO-FLXGHCNJSA-N 0 0 418.486 2.021 40 30 biogenic,in-vitro HEEBRN N#Cc1c(N)n(-c2ccc(S(N)(=O)=O)cn2)nc1-c1ccc(C(F)(F)F)cc1 ZINC000039955297 560822082 /nfs/dbraw/zinc/82/20/82/560822082.db2.gz AOOBABQMHWPOML-UHFFFAOYSA-N 0 0 408.365 2.054 40 30 HEEBRN COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c(OC)c1 ZINC000020237089 560883074 /nfs/dbraw/zinc/88/30/74/560883074.db2.gz RMKHYSILTHRBHX-UHFFFAOYSA-N 0 0 403.460 2.175 40 30 HEEBRN Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccc(CC#N)cc1 ZINC000216862173 568468610 /nfs/dbraw/zinc/46/86/10/568468610.db2.gz BTQBEOJZKYPPAJ-UHFFFAOYSA-N 0 0 412.515 2.250 40 30 HEEBRN CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224834671 568599335 /nfs/dbraw/zinc/59/93/35/568599335.db2.gz HJPSPWLVACTVTP-UHFFFAOYSA-N 0 0 416.455 2.282 40 30 HEEBRN C[C@H]1c2nc(CC(=O)NCc3cccnc3)cn2CCN1C(=O)c1cccc(C#N)c1 ZINC000585097203 568742101 /nfs/dbraw/zinc/74/21/01/568742101.db2.gz GLSQMCYNWHGIOU-INIZCTEOSA-N 0 0 414.469 2.226 40 30 HEEBRN C[C@@H]1c2nc(CC(=O)NCc3ccccn3)cn2CCN1C(=O)c1cccc(C#N)c1 ZINC000585097344 568742142 /nfs/dbraw/zinc/74/21/42/568742142.db2.gz JCRVXHQXCJTCNU-MRXNPFEDSA-N 0 0 414.469 2.226 40 30 HEEBRN N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](CC(=O)NCc3ccccn3)C2)c1 ZINC000585095933 568742379 /nfs/dbraw/zinc/74/23/79/568742379.db2.gz UNHSUPUZRDEBIV-FQEVSTJZSA-N 0 0 400.442 2.053 40 30 HEEBRN CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]21C ZINC000253586539 568754903 /nfs/dbraw/zinc/75/49/03/568754903.db2.gz ALEXXDVDDISNDU-MFOQTRGFSA-N 0 0 404.503 2.352 40 30 HEEBRN CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc(Br)cc2)[C@@H]1S(C)(=O)=O ZINC000218198079 568927910 /nfs/dbraw/zinc/92/79/10/568927910.db2.gz BKSAOELRMKFDTE-HEHGZKQESA-N 0 0 418.309 2.422 40 30 HEEBRN Cc1ccccc1NC(=S)N/N=C1\c2ccccc2N(CN2CCOCC2)C1=O ZINC000002770285 568932059 /nfs/dbraw/zinc/93/20/59/568932059.db2.gz DUJFHCHQTLEDAK-FCDQGJHFSA-N 0 0 409.515 2.322 40 30 HEEBRN O=C(Cc1ccc([N+](=O)[O-])cc1)OCC#CCOC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000001638656 569006737 /nfs/dbraw/zinc/00/67/37/569006737.db2.gz DAQWKMNEKILVHK-UHFFFAOYSA-N 0 0 412.354 2.378 40 30 HEEBRN N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)NC[C@@H]1CCCO1)OCO3 ZINC000035311302 569030761 /nfs/dbraw/zinc/03/07/61/569030761.db2.gz QOFVMTKRFIONJI-HNNXBMFYSA-N 0 0 413.503 2.280 40 30 HEEBRN N#Cc1ccccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000017088858 569274107 /nfs/dbraw/zinc/27/41/07/569274107.db2.gz HASYTIXAYOTNRQ-UHFFFAOYSA-N 0 0 411.443 2.430 40 30 HEEBRN C=CCN1C(=O)/C(=C\c2cc(Br)c(OC)c(OC)c2)C(=O)NC1=S ZINC000230464734 569287738 /nfs/dbraw/zinc/28/77/38/569287738.db2.gz JLVDVRLGBGHKJC-POHAHGRESA-N 0 0 411.277 2.279 40 30 HEEBRN CCCCN1C[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]([N+](=O)[O-])(C1)[C@H]2CC(=O)c1ccccc1 ZINC000249859326 569316869 /nfs/dbraw/zinc/31/68/69/569316869.db2.gz NANYFGLPVQNYSC-YSIASYRMSA-N 0 0 401.419 2.161 40 30 HEEBRN Cc1nnc(CN2C[C@@]3(F)CN(Cc4c[nH]c5ccc(C#N)cc45)C[C@@]3(F)C2=O)o1 ZINC000306137810 569386266 /nfs/dbraw/zinc/38/62/66/569386266.db2.gz RHCRGCSPPGOWAH-VQTJNVASSA-N 0 0 412.400 2.006 40 30 HEEBRN C=CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12 ZINC000005434065 291202378 /nfs/dbraw/zinc/20/23/78/291202378.db2.gz WALDXYBVNJPWCW-BSDSXHPESA-N 0 0 400.410 2.142 40 30 biogenic,in-vitro HEEBRN c1ccc2cc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc2c1 ZINC000033395459 518379978 /nfs/dbraw/zinc/37/99/78/518379978.db2.gz RUSLEEILOHQTEV-KQWNVCNZSA-N 0 0 419.489 2.144 40 30 HEEBRN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507732 518552934 /nfs/dbraw/zinc/55/29/34/518552934.db2.gz QRMDVCMMPGMPPC-BHUPGPESSA-N 0 0 410.517 2.058 40 30 HEEBRN C=CCN1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101225028 518822652 /nfs/dbraw/zinc/82/26/52/518822652.db2.gz LDKZUVYESXOJFQ-HJUNTIBCSA-N 0 0 400.909 2.002 40 30 HEEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O ZINC000222632055 518939401 /nfs/dbraw/zinc/93/94/01/518939401.db2.gz JUIONSDSEPAIRG-UHFFFAOYSA-N 0 0 419.478 2.142 40 30 HEEBRN COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccccc3Cl)CN2)cc1OC ZINC000040387025 525052590 /nfs/dbraw/zinc/05/25/90/525052590.db2.gz IGSDNYGCWAIIIF-UHFFFAOYSA-N 0 0 424.910 2.012 40 30 HEEBRN O=[N+]([O-])c1cc(C=NN2C(=S)N=NC2c2ccccn2)ccc1N1CCOCC1 ZINC000009613558 527326451 /nfs/dbraw/zinc/32/64/51/527326451.db2.gz CGZIKRJPASPYGW-UDWIEESQSA-N 0 0 411.447 2.256 40 30 HEEBRN Nc1nc(N2CCOCC2)nc2c1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000020635585 527556478 /nfs/dbraw/zinc/55/64/78/527556478.db2.gz BUIPJWPGCZMIHN-MRXNPFEDSA-N 0 0 422.445 2.368 40 30 HEEBRN N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](CC(=O)NCCc3ccncc3)C2)c1 ZINC000585095685 559023288 /nfs/dbraw/zinc/02/32/88/559023288.db2.gz BKRHTBPPKZOHIY-OAQYLSRUSA-N 0 0 414.469 2.096 40 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CC(=O)OC[C@H](O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000118917808 559205738 /nfs/dbraw/zinc/20/57/38/559205738.db2.gz VUUVQSSKKHJUHI-HRWGNQOISA-N 0 0 406.519 2.144 40 30 HEEBRN C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000118917064 559205745 /nfs/dbraw/zinc/20/57/45/559205745.db2.gz PGQOWJBTWKJAQR-JQUFRPTESA-N 0 0 419.518 2.159 40 30 HEEBRN CC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000255214643 560041516 /nfs/dbraw/zinc/04/15/16/560041516.db2.gz HDEDWNHZBWFQCB-OWDOTMIMSA-N 0 0 404.503 2.352 40 30 biogenic,in-vitro HEEBRN CCOc1cc(C=NN2C(=O)CSC2=S)cc(Cl)c1OCC(=O)OC ZINC000409349294 560713445 /nfs/dbraw/zinc/71/34/45/560713445.db2.gz VOHHYKUTXCGEPX-UBKPWBPPSA-N 0 0 402.881 2.485 40 30 HEEBRN O=C(OCC#CCSc1nnc(-c2ccncc2)o1)C1=CC2C=CC=C[C@@H]2OC1=O ZINC000013479939 560811266 /nfs/dbraw/zinc/81/12/66/560811266.db2.gz YUOBGOCQLVNGOI-RDJZCZTQSA-N 0 0 421.434 2.364 40 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2.472 40 30 HEEBRN C#CCOc1ccc(C(=O)N[C@@H]2CN(C(=O)NCc3ccccc3)CCC[C@H]2O)cc1 ZINC000015672072 291202090 /nfs/dbraw/zinc/20/20/90/291202090.db2.gz YJVZQLLMNYWSAZ-FGZHOGPDSA-N 0 0 421.497 2.164 40 30 biogenic,in-vitro HEEBRN CCOCCN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1 ZINC000067896992 291204568 /nfs/dbraw/zinc/20/45/68/291204568.db2.gz HMTJJXXJHSNLAP-IFMALSPDSA-N 0 0 423.469 2.108 40 30 biogenic,in-vitro HEEBRN CCOCCN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 ZINC000067896962 291204570 /nfs/dbraw/zinc/20/45/70/291204570.db2.gz NFFMJALXSPETJH-IFMALSPDSA-N 0 0 423.469 2.108 40 30 biogenic,in-vitro HEEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507729 518549640 /nfs/dbraw/zinc/54/96/40/518549640.db2.gz QRMDVCMMPGMPPC-CWHBOQEOSA-N 0 0 410.517 2.058 40 30 HEEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC ZINC000032506942 519904954 /nfs/dbraw/zinc/90/49/54/519904954.db2.gz DLNRRRRBXSYGIY-DGKZKERLSA-N 0 0 412.533 2.495 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ZINC000009097066 557017732 /nfs/dbraw/zinc/01/77/32/557017732.db2.gz QDMRIIZTRHAPEX-VCHYOVAHSA-N 0 0 409.420 2.241 40 30 HEEBRN N#CC(C#N)=NNc1ccc(S(=O)(=O)c2ccc(NN=C(C#N)C#N)cc2)cc1 ZINC000001720630 557282779 /nfs/dbraw/zinc/28/27/79/557282779.db2.gz JUDUSMIIRLKOOC-UHFFFAOYSA-N 0 0 402.399 2.150 40 30 HEEBRN COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000005341734 557645807 /nfs/dbraw/zinc/64/58/07/557645807.db2.gz NCRUEMQVGGFUTO-JVNIUBFMSA-N 0 0 412.533 2.351 40 30 HEEBRN Cc1c(N/N=C(\C(N)=O)c2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C ZINC000005535850 557660029 /nfs/dbraw/zinc/66/00/29/557660029.db2.gz WESASTNNOCPTGE-JJIBRWJFSA-N 0 0 406.471 2.396 40 30 HEEBRN Cc1ccc(S(=O)(=O)NC(=NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1 ZINC000014729892 558665087 /nfs/dbraw/zinc/66/50/87/558665087.db2.gz KJPMKGPMULPXQP-UHFFFAOYSA-N 0 0 413.507 2.114 40 30 HEEBRN CN(C)/C=C(\C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nnnn1-c1ccccc1 ZINC000016163003 558775206 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HEEBRN C[C@@H](O)C(=O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12 ZINC000100063017 560723792 /nfs/dbraw/zinc/72/37/92/560723792.db2.gz AEKOKNWQDFKVGO-CXQAFRFHSA-N 0 0 418.486 2.021 40 30 biogenic,in-vitro HEEBRN CCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 ZINC000009926616 560760622 /nfs/dbraw/zinc/76/06/22/560760622.db2.gz BUZLBRJCZQXHGB-KRWDZBQOSA-N 0 0 410.470 2.382 40 30 HEEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1F)S(C)(=O)=O ZINC000220086153 568941420 /nfs/dbraw/zinc/94/14/20/568941420.db2.gz HRPVLWSEDGEZJJ-UHFFFAOYSA-N 0 0 423.441 2.285 40 30 HEEBRN C=C(C)C(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1C(=O)[C@@H](OC(=O)C(=C)C)[C@]2(C)[C@]12CO2 ZINC000005648828 568965610 /nfs/dbraw/zinc/96/56/10/568965610.db2.gz SZEKGWWGLUIOFE-HRFWAIDBSA-N 0 0 416.470 2.446 40 30 HEEBRN C=CCN1C[C@@H](C(=O)NCCn2ncc(-c3cnccn3)c2-c2cccs2)CC1=O ZINC000019015168 569017645 /nfs/dbraw/zinc/01/76/45/569017645.db2.gz TVYLZAIKBIMKLS-HNNXBMFYSA-N 0 0 422.514 2.219 40 30 HEEBRN C=CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Br)C(=O)NC1=S ZINC000231247167 569363281 /nfs/dbraw/zinc/36/32/81/569363281.db2.gz STCZGRJIQMTKMJ-UXBLZVDNSA-N 0 0 411.277 2.279 40 30 HEEBRN COC(=O)CN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)cc2)NC1=S ZINC000409202646 569386903 /nfs/dbraw/zinc/38/69/03/569386903.db2.gz SMXSTKKBUXCXGV-ZDLGFXPLSA-N 0 0 407.451 2.368 40 30 HEEBRN Cn1c2nc(N=NCc3ccc(O)cc3)n(Cc3ccccc3Cl)c2c(=O)[nH]c1=O ZINC000012558803 569401854 /nfs/dbraw/zinc/40/18/54/569401854.db2.gz RXBULKRMSIKJJF-LSHDLFTRSA-N 0 0 424.848 2.277 40 30 HEEBRN COc1c(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)nn1C ZINC000585293300 571308073 /nfs/dbraw/zinc/30/80/73/571308073.db2.gz DZCUXMIFJQGJHC-IBGZPJMESA-N 0 0 404.478 2.875 40 30 HEEBRN C=CCN1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101225032 518822606 /nfs/dbraw/zinc/82/26/06/518822606.db2.gz LDKZUVYESXOJFQ-QJGXAYKQSA-N 0 0 400.909 2.002 40 30 HEEBRN CC(C)n1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000012558725 519921737 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VOOXTCSQJDSETE-ZGXHQARYSA-N 0 0 419.484 2.404 40 30 HEEBRN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3-c2ccc(C(=O)OCC)cc2)n(C)c1=O ZINC000004386371 560605570 /nfs/dbraw/zinc/60/55/70/560605570.db2.gz XGMWNCYJXKJLIP-UHFFFAOYSA-N 0 0 421.457 2.200 40 30 HEEBRN C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccncc1 ZINC000004857130 560612047 /nfs/dbraw/zinc/61/20/47/560612047.db2.gz VBTRZDMJOMXPFY-FQEVSTJZSA-N 0 0 410.474 2.219 40 30 HEEBRN COC(=O)C1=Nc2nnnn2[C@@H](c2ccc(N(C)C)cc2)C1C(=O)c1ccc(C)cc1 ZINC000006897877 560748025 /nfs/dbraw/zinc/74/80/25/560748025.db2.gz HNFKOIDBUPNTRZ-IBGZPJMESA-N 0 0 418.457 2.372 40 30 HEEBRN COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCC#N ZINC000008112859 560753654 /nfs/dbraw/zinc/75/36/54/560753654.db2.gz BUYHYCJYSDPMFB-WJDWOHSUSA-N 0 0 401.444 2.256 40 30 HEEBRN COc1cc(C2CC(=O)C(=C3N[C@H]4CCCC[C@@H]4N3)C(=O)C2)cc(OC)c1OC ZINC000009287967 560757633 /nfs/dbraw/zinc/75/76/33/560757633.db2.gz AIQQXMKFPLNZFO-GJZGRUSLSA-N 0 0 400.475 2.444 40 30 HEEBRN 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MDFUROPHXACOLB-OCKHKDLRSA-N 0 0 411.223 2.204 40 30 HEEBRN C=CCOc1c(Br)cc(Br)cc1C=NNC(N)=N[N+](=O)[O-] ZINC000408731304 557793690 /nfs/dbraw/zinc/79/36/90/557793690.db2.gz JOPKHQDNKYQLHL-GIDUJCDVSA-N 0 0 421.049 2.416 40 30 HEEBRN N#C[C@H](C(=O)C(=NNc1nc(=S)[nH]n1N)[C@H](C#N)c1ccccc1)c1ccccc1 ZINC000017197194 558825600 /nfs/dbraw/zinc/82/56/00/558825600.db2.gz GQWCRHUVCJUWCU-IWIIAIJQSA-N 0 0 416.470 2.232 40 30 HEEBRN COc1ccc(/C=C2/NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1 ZINC000017223126 558825997 /nfs/dbraw/zinc/82/59/97/558825997.db2.gz DWSUMOWEZKOYPB-YUCRUYSYSA-N 0 0 406.419 2.439 40 30 HEEBRN C[C@H](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O ZINC000095681957 559088016 /nfs/dbraw/zinc/08/80/16/559088016.db2.gz AKQWPEOOTKFCGI-SUMWQHHRSA-N 0 0 406.435 2.092 40 30 HEEBRN Cc1nc(Nc2nc(C(=O)N3CCCO3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1 ZINC000585294134 559127050 /nfs/dbraw/zinc/12/70/50/559127050.db2.gz OQJMGDWPAHAZOO-CQSZACIVSA-N 0 0 413.507 2.466 40 30 HEEBRN 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LMHGGRQUOXIHCT-BKUYFWCQSA-N 0 0 414.418 2.287 40 30 HEEBRN COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000408549708 569385795 /nfs/dbraw/zinc/38/57/95/569385795.db2.gz XKNUXYITRXHYDI-RQZCQDPDSA-N 0 0 421.409 2.212 40 30 HEEBRN COCCn1nnnc1[C@H](c1cccc(C#N)c1)N1CCN(c2ccccc2F)CC1 ZINC000026439011 132489479 /nfs/dbraw/zinc/48/94/79/132489479.db2.gz PYQZLPLJATZMDQ-NRFANRHFSA-N 0 0 421.480 2.242 40 30 HEEBRN C=C1C(=O)O[C@@H]2/C=C(/C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12)O3 ZINC000100062517 518657245 /nfs/dbraw/zinc/65/72/45/518657245.db2.gz NTACYUQODXBPIK-XDYZNCSYSA-N 0 0 416.426 2.097 40 30 biogenic,in-vitro HEEBRN C=CCS(=O)(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccccc2OC)C1 ZINC000019571846 519074660 /nfs/dbraw/zinc/07/46/60/519074660.db2.gz QYLGMOZEVNPFNT-SFHVURJKSA-N 0 0 414.527 2.469 40 30 HEEBRN CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCC(C)C)cc1 ZINC000096306585 520854163 /nfs/dbraw/zinc/85/41/63/520854163.db2.gz LRYDVAWUQOILQZ-LPYMAVHISA-N 0 0 412.494 2.325 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C=CCN(c1ccc(C(=O)NCCOc2ccccc2OC)cc1)S(C)(=O)=O ZINC000223923923 559187548 /nfs/dbraw/zinc/18/75/48/559187548.db2.gz WMQZQKPPXRIZSW-UHFFFAOYSA-N 0 0 404.488 2.456 40 30 HEEBRN C[C@H](O)C(=O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@@H]12 ZINC000253389193 560039331 /nfs/dbraw/zinc/03/93/31/560039331.db2.gz AEKOKNWQDFKVGO-XFAMCGQPSA-N 0 0 418.486 2.021 40 30 biogenic,in-vitro HEEBRN CC(=O)c1ccc(NC(=O)CSc2sc3c([nH]c(=O)[nH]c3=O)c2C#N)cc1 ZINC000004987749 560619290 /nfs/dbraw/zinc/61/92/90/560619290.db2.gz YQRNMCICIBCGHR-UHFFFAOYSA-N 0 0 400.441 2.495 40 30 HEEBRN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000006447025 560630714 /nfs/dbraw/zinc/63/07/14/560630714.db2.gz QQJUVXUHEMRUQS-KRWDZBQOSA-N 0 0 402.834 2.322 40 30 HEEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(N)=O ZINC000409290780 560707499 /nfs/dbraw/zinc/70/74/99/560707499.db2.gz VADNKKYBDGZRTO-UHFFFAOYSA-N 0 0 415.247 2.214 40 30 HEEBRN COc1cc(C=NN2C(=O)CSC2=S)cc(I)c1O ZINC000409340580 560711227 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JXBGWOIOOOEKMK-HOTGVXAUSA-N 0 0 424.501 2.147 40 30 HEEBRN C=C(C)C(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@H]1C(=O)[C@@H](OC(=O)C(=C)C)[C@]2(C)[C@]12CO2 ZINC000005648824 568965594 /nfs/dbraw/zinc/96/55/94/568965594.db2.gz SZEKGWWGLUIOFE-CNLSUVNCSA-N 0 0 416.470 2.446 40 30 HEEBRN C=CCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 ZINC000020461730 569018813 /nfs/dbraw/zinc/01/88/13/569018813.db2.gz NPMGMYZCJWLUJE-UHFFFAOYSA-N 0 0 401.326 2.293 40 30 HEEBRN Cc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 ZINC000020233552 569349542 /nfs/dbraw/zinc/34/95/42/569349542.db2.gz PHLUAIOKQVKVMZ-CPNJWEJPSA-N 0 0 404.448 2.052 40 30 HEEBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC#N)C2=O)o1 ZINC000107892773 569353124 /nfs/dbraw/zinc/35/31/24/569353124.db2.gz ULRVQNUGNJNRCI-UVTDQMKNSA-N 0 0 411.370 2.070 40 30 HEEBRN COc1ccc([N+](=O)[O-])cc1C=NN=c1nc(N2CCCC2)[nH]c(N2CCCC2)n1 ZINC000034714924 569362435 /nfs/dbraw/zinc/36/24/35/569362435.db2.gz SHGOEJSXZIGLQK-MOSHPQCFSA-N 0 0 412.454 2.435 40 30 HEEBRN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)[C@@H]1CCCO1 ZINC000017723432 569363759 /nfs/dbraw/zinc/36/37/59/569363759.db2.gz DYTHVPBTNIIRJX-WMEAHMGQSA-N 0 0 400.909 2.120 40 30 HEEBRN CC1(C)O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 ZINC000306122544 569386171 /nfs/dbraw/zinc/38/61/71/569386171.db2.gz WBGKWQHBNHJJPZ-TYMQDDSISA-N 0 0 416.514 2.327 40 30 HEEBRN N#Cc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3CC3CC3)cc2)cc1 ZINC000067896840 291211371 /nfs/dbraw/zinc/21/13/71/291211371.db2.gz SMJYBGULOZOZHC-IFMALSPDSA-N 0 0 405.454 2.481 40 30 biogenic,in-vitro HEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O ZINC000224585409 518941394 /nfs/dbraw/zinc/94/13/94/518941394.db2.gz NEPZMZRCQXRCKC-GOSISDBHSA-N 0 0 401.488 2.174 40 30 HEEBRN COc1ccc(CCN2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000032501444 523943206 /nfs/dbraw/zinc/94/32/06/523943206.db2.gz FLKMYXINCABEQD-VFAFWLKOSA-N 0 0 410.561 2.381 40 30 HEEBRN COc1ccc(CCN2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000032501443 523943730 /nfs/dbraw/zinc/94/37/30/523943730.db2.gz FLKMYXINCABEQD-FTFAEBDGSA-N 0 0 410.561 2.381 40 30 HEEBRN COc1ccccc1/C=C1/NC(=S)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O ZINC000104300829 524322948 /nfs/dbraw/zinc/32/29/48/524322948.db2.gz UXRHZFZZJMBGMU-YYYYSQCPSA-N 0 0 406.419 2.439 40 30 HEEBRN CCCCN1C[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]([N+](=O)[O-])(C1)[C@@H]2CC(=O)c1ccccc1 ZINC000022078461 558462747 /nfs/dbraw/zinc/46/27/47/558462747.db2.gz NANYFGLPVQNYSC-YZGWKJHDSA-N 0 0 401.419 2.161 40 30 HEEBRN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000016741133 558803419 /nfs/dbraw/zinc/80/34/19/558803419.db2.gz FIKJHBUDIHBMQQ-XTJHUYNNSA-N 0 0 403.323 2.461 40 30 HEEBRN CC(=N/NS(=O)(=O)c1ccc(C)cc1)/C(C)=N\NS(=O)(=O)c1ccc(C)cc1 ZINC000098044837 559126215 /nfs/dbraw/zinc/12/62/15/559126215.db2.gz SQLSELILXSFDIW-IKBKFCNISA-N 0 0 422.532 2.312 40 30 HEEBRN CCOC(=O)C1=C(NNc2ccccc2)C(=O)NC1N=Nc1ccccc1[N+](=O)[O-] ZINC000100998772 559142505 /nfs/dbraw/zinc/14/25/05/559142505.db2.gz MXFIPMIKETVRCU-PUAIJGIWSA-N 0 0 410.390 2.097 40 30 HEEBRN COc1ccccc1/C=C1\NC(=S)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O ZINC000102917966 559153587 /nfs/dbraw/zinc/15/35/87/559153587.db2.gz UXRHZFZZJMBGMU-BOSGCFSHSA-N 0 0 406.419 2.439 40 30 HEEBRN C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000118917065 559205725 /nfs/dbraw/zinc/20/57/25/559205725.db2.gz PGQOWJBTWKJAQR-GNADECAMSA-N 0 0 419.518 2.159 40 30 HEEBRN N#Cc1c(SCC(=O)NCc2cccc(Cl)c2)sc2c1[nH]c(=O)[nH]c2=O ZINC000004993697 560619476 /nfs/dbraw/zinc/61/94/76/560619476.db2.gz QDLZXDBKFCDZIC-UHFFFAOYSA-N 0 0 406.876 2.211 40 30 HEEBRN COc1cc(/C=N/NC(=S)NC[C@H]2CCCO2)ccc1OC(=O)c1cccnc1 ZINC000006685538 560632454 /nfs/dbraw/zinc/63/24/54/560632454.db2.gz AHVHEIJWLFEWHF-BRUSPLQXSA-N 0 0 414.487 2.286 40 30 HEEBRN COC(=O)C1=C(C)NC(=Cc2ccc(OCC(=O)NCCc3ccccc3)cc2)C1=O 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