smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC(C)(C)[C@@]12C[C@@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12 ZINC000005723002 562944514 /nfs/dbraw/zinc/94/45/14/562944514.db2.gz UHFSGFDEMVYYRX-FSRLFQMFSA-N 0 0 443.547 3.171 1 30 IGEFRN CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3ccco3)C(=O)C2=CO1 ZINC000008860714 562965415 /nfs/dbraw/zinc/96/54/15/562965415.db2.gz MCTHUQCYAKNJLL-QHCPKHFHSA-N 0 0 443.452 3.376 3 30 IGEFRN C[C@@]1(OC(=O)c2cnc3ccccc3n2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O ZINC000008860603 562965426 /nfs/dbraw/zinc/96/54/26/562965426.db2.gz GRQOBYFQSSJKBX-AREMUKBSSA-N 0 0 449.422 3.450 3 30 IGEFRN C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O ZINC000014719686 563014936 /nfs/dbraw/zinc/01/49/36/563014936.db2.gz SLCCOTGLZNLRJS-DAESXHAQSA-N 0 0 440.492 3.253 1 30 IGEFRN CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccc(F)cc3)c(C#N)cc2c1 ZINC000020151352 563023858 /nfs/dbraw/zinc/02/38/58/563023858.db2.gz KRLPXMZDJMVDNG-UHFFFAOYSA-N 0 0 428.489 3.425 3 30 IGEFRN C=CCN1CCN(CCn2c(C)c(C(=O)OC(C)(C)C)c(C)c2C(=O)OCCC)CC1 ZINC000022930427 563026261 /nfs/dbraw/zinc/02/62/61/563026261.db2.gz XKXJEBNQWVJYSV-UHFFFAOYSA-N 0 0 433.593 3.431 1 30 IGEFRN C[C@@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccccc1)C(=O)NO ZINC000026643749 563034377 /nfs/dbraw/zinc/03/43/77/563034377.db2.gz UDYKJHQVNSKFHV-QHCPKHFHSA-N 0 0 440.521 3.307 1 30 IGEFRN C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nccs1 ZINC000026976649 563038512 /nfs/dbraw/zinc/03/85/12/563038512.db2.gz GCGWPKSFLVGEQR-OTWHNJEPSA-N 0 0 443.569 3.413 1 30 IGEFRN C=CCN(CCC(=O)[O-])C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(N)=[NH2+])cc2)cc1 ZINC000027519356 563042583 /nfs/dbraw/zinc/04/25/83/563042583.db2.gz OQYGIHWCVZBOEC-FOCLMDBBSA-N 0 0 435.480 3.082 1 30 IGEFRN CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(=O)NC1CCCC1 ZINC000027652440 563045239 /nfs/dbraw/zinc/04/52/39/563045239.db2.gz OFJQHDDSKOHCOJ-WIYYLYMNSA-N 0 0 431.577 3.111 1 30 IGEFRN CNC(=NS(=O)(=O)N1CCCC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000028525693 563056803 /nfs/dbraw/zinc/05/68/03/563056803.db2.gz VFBQYYRPOZMAQL-IBGZPJMESA-N 0 0 445.976 3.060 1 30 in-vivo IGEFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(C(F)(F)F)cn12 ZINC000028652829 563061234 /nfs/dbraw/zinc/06/12/34/563061234.db2.gz WMGIMHRSAZSVDV-LSFURLLWSA-N 0 0 441.391 3.224 1 30 IGEFRN N#C[C@H](CCc1ccccc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1 ZINC000028817551 563064690 /nfs/dbraw/zinc/06/46/90/563064690.db2.gz JTOXWENSYBWYDL-PKTZIBPZSA-N 0 0 425.573 3.463 1 30 IGEFRN C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nn(S(=O)(=O)CC)cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000040817979 563106901 /nfs/dbraw/zinc/10/69/01/563106901.db2.gz SEOKFSSKSNSPTG-LNJFAXJLSA-N 0 0 430.614 3.403 1 30 IGEFRN CN1C[C@H](c2ccco2)[C@]2(CN(C)C/C(=C\c3ccco3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000040862158 563108187 /nfs/dbraw/zinc/10/81/87/563108187.db2.gz NSKZNTIRXGNUAA-KODGJLPZSA-N 0 0 443.503 3.334 1 30 IGEFRN Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)C1CC1)c1ccc(C#N)cc1 ZINC000064540142 563155258 /nfs/dbraw/zinc/15/52/58/563155258.db2.gz XFFWOIGDSJUTPZ-UHFFFAOYSA-N 0 0 449.580 3.293 1 30 IGEFRN Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(C#N)c3)c3ccccc23)no1 ZINC000071329764 563162313 /nfs/dbraw/zinc/16/23/13/563162313.db2.gz GHFRUPSPVXNTER-UHFFFAOYSA-N 0 0 434.477 3.270 1 30 IGEFRN C=CCOC(=O)N1CCCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21 ZINC000072176558 563165686 /nfs/dbraw/zinc/16/56/86/563165686.db2.gz MUTMRPYXZCRIAH-LJQANCHMSA-N 0 0 441.509 3.217 1 30 IGEFRN C[C@H](c1ccc(NC(=O)/C=C/c2ccccc2)nc1)N1CCc2nc(C(=O)NO)sc2C1 ZINC000084757083 563179438 /nfs/dbraw/zinc/17/94/38/563179438.db2.gz WQKUDUNZTFANRI-JOZWUWCOSA-N 0 0 449.536 3.428 1 30 IGEFRN CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCOCC4)c3)ncc2C#N)s1 ZINC000095593936 563190853 /nfs/dbraw/zinc/19/08/53/563190853.db2.gz UFUGKBGESCNADR-UHFFFAOYSA-N 0 0 435.513 3.038 1 30 in-vitro IGEFRN C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCCN3CCOCC3)ccc1-2 ZINC000095605543 563194039 /nfs/dbraw/zinc/19/40/39/563194039.db2.gz KXGYGKIWYWSBRB-UHFFFAOYSA-N 0 0 438.572 3.073 1 30 IGEFRN O=C1Nc2ccc(Cl)cc2/C1=N/NC(=S)N1CCN(c2ccccc2Cl)CC1 ZINC000096908835 563197693 /nfs/dbraw/zinc/19/76/93/563197693.db2.gz QUNIEVYGMBYSSU-UHFFFAOYSA-N 0 0 434.352 3.346 1 30 IGEFRN C=C1C(=O)OC[C@@H]1[C@@H](c1cc2c(c(OC)c1)OCO2)c1cc(OC)c(OC)c(OC)c1 ZINC000001547236 562922855 /nfs/dbraw/zinc/92/28/55/562922855.db2.gz NXCYGTFQPAUJIS-MGPUTAFESA-N 0 0 428.437 3.311 1 30 IGEFRN COc1ccc([P@](=O)(OCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 ZINC000011686268 562979102 /nfs/dbraw/zinc/97/91/02/562979102.db2.gz DZWVTHAIOWIVNT-ZQHDKMAOSA-N 0 0 444.346 3.025 1 30 IGEFRN COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCCCC(=O)NO ZINC000013475076 562988768 /nfs/dbraw/zinc/98/87/68/562988768.db2.gz NNEAUAUOLKPOJY-NRFANRHFSA-N 0 0 426.513 3.400 1 30 IGEFRN C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c2ncnc3Nc2ccc(C#N)cc2)[C@H](O)[C@@H]1O ZINC000013809503 563008833 /nfs/dbraw/zinc/00/88/33/563008833.db2.gz YHLVLAWEFCIZES-VPWKFZTBSA-N 0 0 427.464 3.353 1 30 IGEFRN N#C[C@@H](c1cccnc1)N1CCN(CCNC(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000022935695 563026419 /nfs/dbraw/zinc/02/64/19/563026419.db2.gz HBGGHIHCBLBGLS-VWLOTQADSA-N 0 0 439.563 3.212 1 30 IGEFRN N#C[C@H](c1cccnc1)N1CCN(CCNC(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000022935698 563026433 /nfs/dbraw/zinc/02/64/33/563026433.db2.gz HBGGHIHCBLBGLS-RUZDIDTESA-N 0 0 439.563 3.212 1 30 IGEFRN CC[C@@H](C)[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12 ZINC000027426853 563042164 /nfs/dbraw/zinc/04/21/64/563042164.db2.gz MIJCHWHMTSWDNO-LLBVYWAGSA-N 0 0 434.540 3.308 1 30 IGEFRN N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccccc4)N3C2=O)cc1C(F)(F)F ZINC000028458280 563054856 /nfs/dbraw/zinc/05/48/56/563054856.db2.gz VCKCSTNIXSJIQO-RYQLBKOJSA-N 0 0 440.381 3.011 1 30 IGEFRN C[C@H]1C[C@H](C)CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C1 ZINC000028566095 563058192 /nfs/dbraw/zinc/05/81/92/563058192.db2.gz PIRGMTNRFPHWQV-RYUDHWBXSA-N 0 0 427.452 3.044 1 30 IGEFRN Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=NC(C)(C)C)NC#N)cc1 ZINC000028710528 563062566 /nfs/dbraw/zinc/06/25/66/563062566.db2.gz VZHIYZKNQGMTSP-UHFFFAOYSA-N 0 0 431.474 3.199 1 30 IGEFRN COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)C[C@H]2C=O ZINC000029466506 563080417 /nfs/dbraw/zinc/08/04/17/563080417.db2.gz DEBQIOFGENFHOT-LRDDRELGSA-N 0 0 429.494 3.022 1 30 IGEFRN N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)CNC(=O)Cc1cncn1C2 ZINC000029483847 563081191 /nfs/dbraw/zinc/08/11/91/563081191.db2.gz DWFPFAQHVZRKBX-UHFFFAOYSA-N 0 0 437.459 3.359 1 30 IGEFRN CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C ZINC000038140032 563096021 /nfs/dbraw/zinc/09/60/21/563096021.db2.gz BLMHSWGWEUOGCI-VXSCBNMQSA-N 0 0 447.572 3.272 1 30 IGEFRN CC(C)(O)/C=C/C[C@@](C)(O)[C@H]1Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2[C@@H]1O ZINC000040936156 563112768 /nfs/dbraw/zinc/11/27/68/563112768.db2.gz SWONFSQDRVSFHS-SYVKIKAQSA-N 0 0 440.492 3.257 1 30 IGEFRN Cc1ccc2c(c1)/C(=N\NC(N)=S)C(=O)N2CCNc1ccnc2cc(Cl)ccc21 ZINC000043058948 563117452 /nfs/dbraw/zinc/11/74/52/563117452.db2.gz RFHMMFWBTYXHEL-LGUFXXKBSA-N 0 0 438.944 3.193 1 30 IGEFRN COCCCn1c2cc(C(=O)N3CCCCC3)ccc2nc1NC(=O)c1cccc(C#N)c1 ZINC000064539322 563155078 /nfs/dbraw/zinc/15/50/78/563155078.db2.gz SNMRGFUBFCDLGG-UHFFFAOYSA-N 0 0 445.523 3.823 1 30 IGEFRN N#CC12CC(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c3ccc(Cl)cc3)(C1)C2 ZINC000084672489 563175618 /nfs/dbraw/zinc/17/56/18/563175618.db2.gz HWKSOQYOCMMDHQ-ODIFPOPNSA-N 0 0 449.882 3.221 1 30 IGEFRN Cc1cc(C=C2NC(C)=C(C(=O)NCCO)C2=O)c(C)n1-c1ccccc1C(F)(F)F ZINC000095592703 563190578 /nfs/dbraw/zinc/19/05/78/563190578.db2.gz IUIPBKCUENVOHI-GZTJUZNOSA-N 0 0 433.430 3.009 1 30 IGEFRN C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2ccco2)cc1 ZINC000013740761 563003186 /nfs/dbraw/zinc/00/31/86/563003186.db2.gz XZBRZMRLJNBGKE-UHFFFAOYSA-N 0 0 426.476 3.394 1 30 IGEFRN C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cccc(I)c1 ZINC000013746733 563004017 /nfs/dbraw/zinc/00/40/17/563004017.db2.gz MWUUVUSREOTGNH-UHFFFAOYSA-N 0 0 429.261 3.476 1 30 IGEFRN COCCOCN1c2cc(F)ccc2N2CCC(=O)C(C(=O)Nc3ccccc3F)=C12 ZINC000013817172 563009481 /nfs/dbraw/zinc/00/94/81/563009481.db2.gz NIGBHOQIDCGKDE-UHFFFAOYSA-N 0 0 429.423 3.035 1 30 IGEFRN O=C[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000013899762 563013861 /nfs/dbraw/zinc/01/38/61/563013861.db2.gz OIKITZBTDSAJQH-DNQXCXABSA-N 0 0 430.504 3.451 1 30 IGEFRN C[N+]1(Cc2ccccc2)CCC(NC=C2C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)CC1 ZINC000018057685 563022185 /nfs/dbraw/zinc/02/21/85/563022185.db2.gz CQKHFRBCZXHKDU-JQQLJTFCSA-O 0 0 425.553 3.098 1 30 IGEFRN C=CCn1c(=O)cc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O ZINC000026174828 563029445 /nfs/dbraw/zinc/02/94/45/563029445.db2.gz ZZNGOSDWGJACFQ-UHFFFAOYSA-N 0 0 428.496 3.044 1 30 IGEFRN COCCOCC#Cc1cc(-c2[nH]nc3c2Cc2cc(Cn4cncn4)ccc2-3)cs1 ZINC000028642148 563060478 /nfs/dbraw/zinc/06/04/78/563060478.db2.gz ZQAAOPZGDVVWQV-UHFFFAOYSA-N 0 0 431.521 3.364 1 30 IGEFRN O=S(=O)(c1ccc(Br)cc1)c1ccc(C#C[C@@]2(O)CN3CCC2CC3)cc1 ZINC000028758448 563063489 /nfs/dbraw/zinc/06/34/89/563063489.db2.gz BKDYUMJXRWJRGX-OAQYLSRUSA-N 0 0 446.366 3.090 1 30 IGEFRN CC(=O)N1CCN(c2ccc(NC(=O)c3cc(C#N)c[nH]3)c(N3CCC(C)CC3)c2)CC1 ZINC000029039428 563071903 /nfs/dbraw/zinc/07/19/03/563071903.db2.gz QGPHKAQQVJRELW-UHFFFAOYSA-N 0 0 434.544 3.043 1 30 IGEFRN COC(=O)[C@H](Cc1ccc(-c2ccoc2)cc1)NC(=O)CCCCCCCC(=O)NO ZINC000029123885 563073958 /nfs/dbraw/zinc/07/39/58/563073958.db2.gz ODCIIESFMJONKX-FQEVSTJZSA-N 0 0 430.501 3.383 1 30 IGEFRN CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(/C=C/c3ccccc3)n2)cc1 ZINC000038145057 563096247 /nfs/dbraw/zinc/09/62/47/563096247.db2.gz BDHQTRQDQKVEIM-FMIVXFBMSA-N 0 0 432.505 3.039 1 30 IGEFRN Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCN2CCOCC2)c1Cc1ccccc1 ZINC000038320509 563097430 /nfs/dbraw/zinc/09/74/30/563097430.db2.gz XUADSMRILXQYKS-ZHACJKMWSA-N 0 0 446.551 3.300 1 30 IGEFRN O=C(CCCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCc1ccccc1)NO ZINC000040576822 563105362 /nfs/dbraw/zinc/10/53/62/563105362.db2.gz SBTHAUJLBMYILU-FQEVSTJZSA-N 0 0 436.512 3.039 1 30 IGEFRN CC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)c(Cl)c2)c1 ZINC000045392657 563134120 /nfs/dbraw/zinc/13/41/20/563134120.db2.gz JMRONYPAIQLMMT-UHFFFAOYSA-N 0 0 431.905 3.030 1 30 IGEFRN O=CCN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)OCc2ccccc2)C1=O ZINC000073137939 563168728 /nfs/dbraw/zinc/16/87/28/563168728.db2.gz IEKNTNOHINPGHW-QHCPKHFHSA-N 0 0 427.460 3.322 1 30 IGEFRN CCc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCOCCOC)n1 ZINC000073274799 563171585 /nfs/dbraw/zinc/17/15/85/563171585.db2.gz XHFIRPCVGHTYAU-UHFFFAOYSA-N 0 0 427.505 3.436 1 30 IGEFRN N#CC[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000095581108 563187457 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Cc1cc(Cc2ccc(C(=O)NC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1 ZINC000028821957 563065560 /nfs/dbraw/zinc/06/55/60/563065560.db2.gz IBWSLBQVCNZYSS-UHFFFAOYSA-N 0 0 433.508 3.309 1 30 IGEFRN C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nc(S(C)(=O)=O)ncc5C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000029405501 563079573 /nfs/dbraw/zinc/07/95/73/563079573.db2.gz FVNGPIXFMVMONU-LNCNOFJKSA-N 0 0 428.598 3.202 1 30 IGEFRN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 ZINC000040393368 563100186 /nfs/dbraw/zinc/10/01/86/563100186.db2.gz NOJZQJORHCRLMW-UHFFFAOYSA-N 0 0 428.436 3.054 1 30 IGEFRN COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(C(=O)ON(C)C)c(C(=O)ON(C)C)cc3C=C[C@@H]12 ZINC000040822202 563107010 /nfs/dbraw/zinc/10/70/10/563107010.db2.gz DNXCUGSSWGVUAF-FOVJLYNBSA-N 0 0 444.528 3.217 1 30 IGEFRN CN(Cc1ccccn1)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 ZINC000040935899 563112746 /nfs/dbraw/zinc/11/27/46/563112746.db2.gz OFLBRKJKSKQKCC-QGZVFWFLSA-N 0 0 429.521 3.467 1 30 IGEFRN 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ZINC000008680142 562961516 /nfs/dbraw/zinc/96/15/16/562961516.db2.gz ZRLYQEPJZMJGRU-STWLZBDKSA-N 0 0 449.459 3.064 3 30 IGEFRN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)CC(O)(c2ccccc2)c2ccccc2)CC1 ZINC000013833152 563011656 /nfs/dbraw/zinc/01/16/56/563011656.db2.gz XEWGFOJEIKKSMQ-RUZDIDTESA-N 0 0 440.547 3.425 1 30 IGEFRN C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1 ZINC000013864144 563013560 /nfs/dbraw/zinc/01/35/60/563013560.db2.gz JXHAGXRDZALSLG-GFCCVEGCSA-N 0 0 436.946 3.470 1 30 IGEFRN C=C1C(=O)OC[C@@H]1[C@H](c1cc2c(c(OC)c1)OCO2)c1cc(OC)c(OC)c(OC)c1 ZINC000013914881 563013947 /nfs/dbraw/zinc/01/39/47/563013947.db2.gz NXCYGTFQPAUJIS-YWZLYKJASA-N 0 0 428.437 3.311 1 30 IGEFRN C#Cc1scc(C(=O)NO)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000026481486 563032234 /nfs/dbraw/zinc/03/22/34/563032234.db2.gz VAIKNTWLUDEQKJ-UHFFFAOYSA-N 0 0 442.518 3.253 1 30 IGEFRN CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(C#N)c1 ZINC000026664946 563035156 /nfs/dbraw/zinc/03/51/56/563035156.db2.gz 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O=C1Nc2ccc(OC(F)(F)F)cc2/C1=N/NC(=S)Nc1ccc([N+](=O)[O-])cc1 ZINC000040423034 563102618 /nfs/dbraw/zinc/10/26/18/563102618.db2.gz QTDUGXFHEPAJNX-UHFFFAOYSA-N 0 0 425.348 3.136 1 30 IGEFRN COc1ccc2c(c1)c(CCNC(C)=O)c1sc(-c3sc(N)c(C#N)c3N)nn21 ZINC000040865696 563108704 /nfs/dbraw/zinc/10/87/04/563108704.db2.gz OFKNOGBPNGXTTK-UHFFFAOYSA-N 0 0 426.527 3.001 1 30 IGEFRN COc1ccc(CC(=O)N[C@@H](N=C(NC#N)Nc2ccc(F)cc2)C(C)(C)C)cc1OC ZINC000040949609 563113721 /nfs/dbraw/zinc/11/37/21/563113721.db2.gz FPBVLMYNOBHHKZ-NRFANRHFSA-N 0 0 441.507 3.413 1 30 IGEFRN CCCCCCCCS(=O)(=O)n1cnc2c1c(=O)n(CCCC)c(=O)n2CCCC ZINC000043409515 563120260 /nfs/dbraw/zinc/12/02/60/563120260.db2.gz WMBPSLISEPXNGX-UHFFFAOYSA-N 0 0 440.610 3.498 1 30 IGEFRN COc1ccc([C@H]2CNC3=C2C(=O)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1 ZINC000045287986 563128583 /nfs/dbraw/zinc/12/85/83/563128583.db2.gz WJJRLJVHTQEQHW-LJQANCHMSA-N 0 0 448.500 3.062 1 30 IGEFRN Cc1ccc(C(=O)NC[C@H](C)/N=C/c2cc(I)ccc2O)c(O)c1 ZINC000049069102 563137649 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ZZUQBBHJFBDGFH-JOCHJYFZSA-N 0 0 442.527 3.398 3 30 IGEFRN C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(CCC2=CCCCC2)C1=O ZINC000095604832 563193821 /nfs/dbraw/zinc/19/38/21/563193821.db2.gz ATHMVIGEBOZEMJ-NLFFAJNJSA-N 0 0 426.557 3.482 3 30 IGEFRN CC(=O)OC[C@@]12[C@H](OC(C)=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@@H]1CCC[C@@]21CO1 ZINC000095909310 291352785 /nfs/dbraw/zinc/35/27/85/291352785.db2.gz AFRNHJDBERWLNW-AMIOXHJESA-N 0 0 446.496 3.344 1 30 biogenic,in-vitro IGEFRN C=C[C@@]1(C)CCC2=C([C@H](OC(C)=O)C[C@H]3[C@](C)(C(=O)OC)CC[C@H](OC(C)=O)[C@]23C)[C@H]1O ZINC000035455440 519298404 /nfs/dbraw/zinc/29/84/04/519298404.db2.gz BFNKIBKGOSKZTK-PHECNRCKSA-N 0 0 448.556 3.493 1 30 IGEFRN CCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C ZINC000003780027 562937711 /nfs/dbraw/zinc/93/77/11/562937711.db2.gz OFIZOTOQCJTVRO-UTKZUKDTSA-N 0 0 444.576 3.059 1 30 IGEFRN Cc1cc(C#N)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1 ZINC000013559682 562994001 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C=CCN1C[C@H](COC(=O)CSc2ccccc2)Oc2cccc(F)c2S1(=O)=O ZINC000072135068 563164097 /nfs/dbraw/zinc/16/40/97/563164097.db2.gz JIDUUXVALHENNF-OAHLLOKOSA-N 0 0 437.514 3.099 3 30 IGEFRN N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@H]3O)[C@@H]3CC(F)(F)CN23)cc1 ZINC000096940498 563200234 /nfs/dbraw/zinc/20/02/34/563200234.db2.gz VZOCOFGVTVDSGZ-HVAMYJMISA-N 0 0 427.426 3.055 1 30 IGEFRN CC(=O)O[C@@H]1C[C@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CCC(C)C)[C@H]2[C@]12CO2 ZINC000070454126 291353157 /nfs/dbraw/zinc/35/31/57/291353157.db2.gz DDJOWZMGMPKRHV-MHYJACLRSA-N 0 0 438.517 3.132 1 30 biogenic,in-vitro IGEFRN CO[C@]12C=C3C(=O)c4c(O)cc(O)cc4O[C@]34[C@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O ZINC000013404652 291357188 /nfs/dbraw/zinc/35/71/88/291357188.db2.gz YGFWGHCZTBTUEE-BMZZKGLRSA-N 0 0 426.465 3.230 1 30 biogenic,in-vitro IGEFRN C#C/C=C(\c1ccc([S@](C)=O)cc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1 ZINC000006278110 562946557 /nfs/dbraw/zinc/94/65/57/562946557.db2.gz LNHGNHMKNIEIFV-ROBYQIQLSA-N 0 0 427.551 3.007 1 30 IGEFRN O=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO ZINC000013436285 562985961 /nfs/dbraw/zinc/98/59/61/562985961.db2.gz WHHWDHNQTWOJFL-PFATUAPWSA-N 0 0 430.504 3.182 1 30 IGEFRN N#Cc1ccc2cc1Oc1cc(Cl)cc(c1)CN1CC[C@@H](NCc3cncn3C2)C1=O ZINC000013473907 562988511 /nfs/dbraw/zinc/98/85/11/562988511.db2.gz HHCUIUUICDIYLM-OAQYLSRUSA-N 0 0 433.899 3.453 1 30 IGEFRN C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1 ZINC000013864132 563013540 /nfs/dbraw/zinc/01/35/40/563013540.db2.gz JXHAGXRDZALSLG-LBPRGKRZSA-N 0 0 436.946 3.470 1 30 IGEFRN C=CCc1c(OC)ccc2nc3c(c(CC)c21)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC ZINC000028523634 563056275 /nfs/dbraw/zinc/05/62/75/563056275.db2.gz PNCBEZLIPXPMAK-SANMLTNESA-N 0 0 446.503 3.379 1 30 IGEFRN C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc(Cl)cc2)C1=O ZINC000028651659 563061117 /nfs/dbraw/zinc/06/11/17/563061117.db2.gz CKCGQWDWIBMMAK-IHKIULADSA-N 0 0 429.845 3.429 1 30 IGEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1ccc(F)nc1)NC(=O)c1ccc(F)cc1 ZINC000028866636 563067302 /nfs/dbraw/zinc/06/73/02/563067302.db2.gz NLIUYDBYWNIEBV-OAHLLOKOSA-N 0 0 427.242 3.148 1 30 IGEFRN C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2cc(F)c(F)c(F)c2)cc1OC ZINC000029126521 563074653 /nfs/dbraw/zinc/07/46/53/563074653.db2.gz XQLWVMHGZIHFRV-JOCHJYFZSA-N 0 0 431.410 3.174 1 30 IGEFRN C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#CCOc2ccccc2)nn1 ZINC000040934865 563112554 /nfs/dbraw/zinc/11/25/54/563112554.db2.gz UYEMKQXXLJAUAZ-MYSJAJEPSA-N 0 0 436.556 3.466 1 30 IGEFRN Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3cccnc3)n2)c1 ZINC000043078276 563118407 /nfs/dbraw/zinc/11/84/07/563118407.db2.gz XNRABRXYGRUDAX-INIZCTEOSA-N 0 0 441.495 3.399 1 30 IGEFRN N#Cc1c(NNC(N)=S)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1 ZINC000049803191 563140024 /nfs/dbraw/zinc/14/00/24/563140024.db2.gz KFQZMRDOENTTGC-UHFFFAOYSA-N 0 0 432.538 3.344 1 30 IGEFRN O=C(NO)[C@@H](Cc1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000049942524 563140742 /nfs/dbraw/zinc/14/07/42/563140742.db2.gz KKFNCVBXPPZPPI-XMMPIXPASA-N 0 0 443.547 3.285 1 30 IGEFRN C=C[C@@]1(C)CCC2=C(C(=O)[C@@]3(OC(C)=O)OC(=O)[C@@]24CCCC(C)(C)[C@@H]43)[C@H]1OC(C)=O ZINC000073220668 563170519 /nfs/dbraw/zinc/17/05/19/563170519.db2.gz XKVSCGUVSFLXGI-OEUKQSQOSA-N 0 0 430.497 3.412 1 30 IGEFRN CCON1CCN=C1Nc1ccc(CCc2ccc(NC3=NCCN3OCC)cc2)cc1 ZINC000095583239 563188219 /nfs/dbraw/zinc/18/82/19/563188219.db2.gz GILXZXMUZSXSJB-UHFFFAOYSA-N 0 0 436.560 3.160 1 30 IGEFRN C=C1CC[C@@H]2C[C@@H]2/C=C(\C)C(=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000095919095 291352313 /nfs/dbraw/zinc/35/23/13/291352313.db2.gz PONMIMUGJDIPGD-VAYJOQCDSA-N 0 0 432.513 3.309 1 30 biogenic,in-vitro IGEFRN Cc1cc(COc2ccc(NC(=O)[C@H]3[C@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1 ZINC000000595346 562918391 /nfs/dbraw/zinc/91/83/91/562918391.db2.gz RJSKOAOWDAMMHR-FYYLOGMGSA-N 0 0 448.523 3.277 1 30 in-vivo IGEFRN 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ZINC000036088264 563090793 /nfs/dbraw/zinc/09/07/93/563090793.db2.gz JJGMNYOOQJMINL-UHFFFAOYSA-N 0 0 426.415 3.177 1 30 IGEFRN CCN(CC)c1ccc(N2C(=O)N[C@]3(CSC4=C3C(=O)c3ncccc3C4=O)C2=O)cc1 ZINC000040423079 563102608 /nfs/dbraw/zinc/10/26/08/563102608.db2.gz SEHVPBXORALIPC-QHCPKHFHSA-N 0 0 448.504 3.007 1 30 IGEFRN C#CCN(C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000040718865 563106022 /nfs/dbraw/zinc/10/60/22/563106022.db2.gz GIKUTHXLKRPYTB-SFTDATJTSA-N 0 0 430.957 3.455 1 30 IGEFRN N#Cc1cccc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1 ZINC000064559357 563155986 /nfs/dbraw/zinc/15/59/86/563155986.db2.gz FWHUZQRMPYFZGQ-UHFFFAOYSA-N 0 0 444.516 3.334 1 30 IGEFRN O=CCN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)OCc2ccccc2)C1=O ZINC000073137935 563168708 /nfs/dbraw/zinc/16/87/08/563168708.db2.gz IEKNTNOHINPGHW-HSZRJFAPSA-N 0 0 427.460 3.322 1 30 IGEFRN N#CC(C(=O)Nc1ccccc1)=c1sc(=Cc2ccccc2O)c(=O)n1-c1ccccc1 ZINC000073200435 563170334 /nfs/dbraw/zinc/17/03/34/563170334.db2.gz 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444.948 3.435 1 30 IGEFRN O=C(NO)[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)cc2)CC1 ZINC000013587225 562995557 /nfs/dbraw/zinc/99/55/57/562995557.db2.gz QNHZYZAVJOPWIC-JOCHJYFZSA-N 0 0 441.553 3.047 1 30 IGEFRN O=C(NO)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1S(=O)(=O)c1ccccc1 ZINC000013588267 562995930 /nfs/dbraw/zinc/99/59/30/562995930.db2.gz YVCCTHCWKOIESX-QFIPXVFZSA-N 0 0 438.505 3.059 1 30 IGEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1cccnc1)NC(=O)c1cccc(Cl)c1 ZINC000013588843 562996061 /nfs/dbraw/zinc/99/60/61/562996061.db2.gz ZRYMZYJAOOWFPI-OAHLLOKOSA-N 0 0 425.707 3.333 1 30 IGEFRN C#CCCCn1c(Cc2cc(OC)c(OC)cc2Br)nc2c1nc(F)nc2N ZINC000013679209 563000817 /nfs/dbraw/zinc/00/08/17/563000817.db2.gz IQOUGKPSADGLPZ-UHFFFAOYSA-N 0 0 448.296 3.332 1 30 IGEFRN CC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc4c(C)c(C)ccc4cc3C#N)CC2)cc1 ZINC000019234274 563022591 /nfs/dbraw/zinc/02/25/91/563022591.db2.gz ZNHCBBBROBYHIO-UHFFFAOYSA-N 0 0 448.548 3.437 3 30 IGEFRN C(#Cc1ncnc2c1ncn2[C@H]1CCCCO1)c1ncnc2c1ncn2Cc1ccccc1 ZINC000025999622 563028165 /nfs/dbraw/zinc/02/81/65/563028165.db2.gz VWQLINYCRCOPPU-HXUWFJFHSA-N 0 0 436.479 3.113 1 30 IGEFRN C(#Cc1ncnc2c1ncn2[C@@H]1CCCCO1)c1ncnc2c1ncn2Cc1ccccc1 ZINC000025999616 563028173 /nfs/dbraw/zinc/02/81/73/563028173.db2.gz VWQLINYCRCOPPU-FQEVSTJZSA-N 0 0 436.479 3.113 1 30 IGEFRN CC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)c1 ZINC000026377835 563031261 /nfs/dbraw/zinc/03/12/61/563031261.db2.gz QJMAELFFQUPSAL-UHFFFAOYSA-N 0 0 448.548 3.437 3 30 IGEFRN CC(C)(Cc1c[nH]c2ccccc12)[NH2+]C[C@@H](O)COc1ccc(CCC(=O)[O-])cc1C#N ZINC000028134693 563051564 /nfs/dbraw/zinc/05/15/64/563051564.db2.gz DDUGNLZACGZFIG-HXUWFJFHSA-N 0 0 435.524 3.407 1 30 IGEFRN CCCCc1ccc(C(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)cc4)C(=O)N23)cc1 ZINC000028464237 563055287 /nfs/dbraw/zinc/05/52/87/563055287.db2.gz AEGJLHDLWLYTIT-FDFHNCONSA-N 0 0 428.492 3.335 1 30 IGEFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc(/C=N/OC(C)(C)C)c2cc1C3 ZINC000029048306 563072754 /nfs/dbraw/zinc/07/27/54/563072754.db2.gz GMOFUNWCGYJNJP-OPTOVBNMSA-N 0 0 447.491 3.229 1 30 IGEFRN C[C@@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cccc(N(C)C)c2)cc1 ZINC000034802717 563087693 /nfs/dbraw/zinc/08/76/93/563087693.db2.gz YQOSUPPNKSFLNF-ZDUSSCGKSA-N 0 0 427.530 3.124 1 30 IGEFRN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccc(CCO)cc2)C3=O)C(=O)O1 ZINC000040576587 563105309 /nfs/dbraw/zinc/10/53/09/563105309.db2.gz MQIOZWRNLUYVSF-RQLGBQGVSA-N 0 0 448.519 3.285 1 30 IGEFRN N#Cc1ccc(OC[C@H]2CN(c3ccc(N4Cc5cccnc5C4)c(F)c3)C(=O)O2)nc1 ZINC000040766705 563106622 /nfs/dbraw/zinc/10/66/22/563106622.db2.gz KAMFNQNAIMOKHX-GOSISDBHSA-N 0 0 431.427 3.412 1 30 IGEFRN COc1ccc(CC(=O)N[C@H](N=C(NC#N)Nc2ccccc2F)C(C)(C)C)cc1OC ZINC000040951849 563114105 /nfs/dbraw/zinc/11/41/05/563114105.db2.gz GRSPRGOGNAFBES-OAQYLSRUSA-N 0 0 441.507 3.413 1 30 IGEFRN C=C([C@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@H](OC(=O)/C(C)=C\C)[C@@H]1O ZINC000040976857 563115483 /nfs/dbraw/zinc/11/54/83/563115483.db2.gz SOLKVQDUFSZHNA-FUGUZCJASA-N 0 0 448.556 3.404 1 30 IGEFRN CCCCCCCCCCCCCCCC[S@](=O)CCC(=O)NC(CO)(CO)CO ZINC000044117376 563121656 /nfs/dbraw/zinc/12/16/56/563121656.db2.gz SVWWPLUZFVDVHQ-SSEXGKCCSA-N 0 0 449.698 3.438 1 30 IGEFRN N#Cc1cnc(C(=O)Nc2ccc(C3CC[NH+](C(CO)CO)CC3)cc2C2=CCCCC2)[n-]1 ZINC000095578374 563186612 /nfs/dbraw/zinc/18/66/12/563186612.db2.gz IIYSPOQOLUOWON-UHFFFAOYSA-N 0 0 449.555 3.024 1 30 IGEFRN Cc1nn(-c2ccccc2)c2nc3c(nc12)/C(=N/N=C1/NC(=O)CS1)c1ccccc1-3 ZINC000095591604 563190301 /nfs/dbraw/zinc/19/03/01/563190301.db2.gz WFGGSBKVAMTAGD-LGUFXXKBSA-N 0 0 425.477 3.076 1 30 IGEFRN CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1 ZINC000095603985 563193644 /nfs/dbraw/zinc/19/36/44/563193644.db2.gz BGPUFSMDGGQOIE-UHFFFAOYSA-N 0 0 448.556 3.234 1 30 IGEFRN O=C1Nc2ccc(Cl)cc2/C1=N/NC(=S)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000096908834 563197661 /nfs/dbraw/zinc/19/76/61/563197661.db2.gz WOHCVAPPHQRULQ-UHFFFAOYSA-N 0 0 434.352 3.346 1 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C[C@]1(COc2ccccc2)Oc2ccc(C#N)cc2[C@@H](NC(=NC#N)c2cccnc2)[C@@H]1O ZINC000027214225 563041021 /nfs/dbraw/zinc/04/10/21/563041021.db2.gz IWYVXFWTYXJLPJ-GIFXNVAJSA-N 0 0 439.475 3.103 1 30 IGEFRN C=CCNC(=O)[C@H](N(Cc1ccncc1)C(=O)c1cccnc1)C(Cl)(Cl)Cl ZINC000028953144 563069951 /nfs/dbraw/zinc/06/99/51/563069951.db2.gz INKGUWJATLYDSC-HNNXBMFYSA-N 0 0 427.719 3.160 1 30 IGEFRN CC1CCN(c2cc(C#CCN3CCOCC3)ccc2NC(=O)c2ccc(C#N)o2)CC1 ZINC000029047019 563072598 /nfs/dbraw/zinc/07/25/98/563072598.db2.gz SFQXMERDUMGHKO-UHFFFAOYSA-N 0 0 432.524 3.324 1 30 IGEFRN COc1ccc(CC(=O)N2[C@H](C)CN(C(=NC#N)Nc3ccccc3C)C[C@@H]2C)cc1OC ZINC000029128748 563075236 /nfs/dbraw/zinc/07/52/36/563075236.db2.gz OUWZUBQJSSVTNY-KDURUIRLSA-N 0 0 449.555 3.425 1 30 IGEFRN COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)C[C@@H]2C=O ZINC000029466503 563080349 /nfs/dbraw/zinc/08/03/49/563080349.db2.gz DEBQIOFGENFHOT-WBMJQRKESA-N 0 0 429.494 3.022 1 30 IGEFRN O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000035271728 563089759 /nfs/dbraw/zinc/08/97/59/563089759.db2.gz HWVGNZGKBLYXCA-DEOSSOPVSA-N 0 0 445.519 3.492 1 30 IGEFRN C=C(C)[C@@H](O)CC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C(=O)/C(CO)=C\C1 ZINC000038300043 563097349 /nfs/dbraw/zinc/09/73/49/563097349.db2.gz NROSZFYAWYCTMA-AETZYFDESA-N 0 0 432.557 3.343 1 30 IGEFRN CN(C)C(=N)NN=Cc1c2ccccc2c(C=NNC(=N)N(C)C)c2cc(Cl)ccc12 ZINC000043397053 563120254 /nfs/dbraw/zinc/12/02/54/563120254.db2.gz VMPJXOCWNGOZMK-JCAXBWHZSA-N 0 0 436.951 3.276 1 30 IGEFRN C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCCC#N)cc2)nc2c1COC2(C)C ZINC000071319406 563162231 /nfs/dbraw/zinc/16/22/31/563162231.db2.gz MRSNNKTWHOYIHT-HNNXBMFYSA-N 0 0 436.516 3.169 1 30 IGEFRN CCCCC#Cc1nc2c(ncn2[C@@H]2SC[C@@H](O)[C@H]2O)c(NCc2cccc(F)c2)n1 ZINC000082155466 563173570 /nfs/dbraw/zinc/17/35/70/563173570.db2.gz VRTTVGBQHYBKIW-ZWDAVXSWSA-N 0 0 441.532 3.086 1 30 IGEFRN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc4c(c3)OCO4)S2)cc1 ZINC000059890250 521109566 /nfs/dbraw/zinc/10/95/66/521109566.db2.gz JSILCCAFIJDMKA-GLEDVZQVSA-N 0 0 427.482 3.404 1 30 IGEFRN Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(CNC(=S)Nc4ccc(F)cc4)C=C[C@@H]3O2)cc1 ZINC000169301248 524926667 /nfs/dbraw/zinc/92/66/67/524926667.db2.gz ACFCHHALVAZPES-KGYLXKDPSA-N 0 0 437.496 3.345 1 30 IGEFRN CN=C(NN=C1C(=O)Nc2ccccc21)SCC(=O)c1ccc(Br)cc1 ZINC000006018636 562945893 /nfs/dbraw/zinc/94/58/93/562945893.db2.gz GCZBQYUJKVYDKP-UHFFFAOYSA-N 0 0 431.315 3.297 1 30 IGEFRN CCC(=O)O[C@]1(C)C(=O)C2=COC(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000008860636 562965425 /nfs/dbraw/zinc/96/54/25/562965425.db2.gz TVICCQHQPDNKDM-HXUWFJFHSA-N 0 0 433.254 3.463 3 30 IGEFRN COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CN1C1CC1 ZINC000013817355 563009534 /nfs/dbraw/zinc/00/95/34/563009534.db2.gz DSMSJVCZCGZUPO-QHCPKHFHSA-N 0 0 441.505 3.331 3 30 IGEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)CC(O)(c2ccccc2)c2ccccc2)CC1 ZINC000013833153 563011664 /nfs/dbraw/zinc/01/16/64/563011664.db2.gz XEWGFOJEIKKSMQ-VWLOTQADSA-N 0 0 440.547 3.425 1 30 IGEFRN COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N/c1ccccc1 ZINC000017993280 563022101 /nfs/dbraw/zinc/02/21/01/563022101.db2.gz XBKJPCKNPNZOTI-RSTPCFTMSA-N 0 0 425.510 3.496 1 30 IGEFRN C[C@@](O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1cccc(C(F)(F)F)c1F ZINC000028336051 563052705 /nfs/dbraw/zinc/05/27/05/563052705.db2.gz DWAPSJZBQXYKFD-LJQANCHMSA-N 0 0 431.349 3.384 1 30 IGEFRN CC[C@@]1(O)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C ZINC000029043722 563072344 /nfs/dbraw/zinc/07/23/44/563072344.db2.gz XCJFTKCGBJMHQE-OPSZGJHISA-N 0 0 433.464 3.300 1 30 IGEFRN COc1ccc(CC(=O)N2[C@@H](C)CN(C(=NC#N)Nc3ccccc3C)C[C@@H]2C)cc1OC ZINC000029128747 563075205 /nfs/dbraw/zinc/07/52/05/563075205.db2.gz OUWZUBQJSSVTNY-OALUTQOASA-N 0 0 449.555 3.425 1 30 IGEFRN O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000035271734 563089691 /nfs/dbraw/zinc/08/96/91/563089691.db2.gz HWVGNZGKBLYXCA-XMMPIXPASA-N 0 0 445.519 3.492 1 30 IGEFRN CC(C)=CC(=O)C=C(C)CCOc1ccc(CCN(C)C(=O)C=CS(C)(=O)=O)cc1 ZINC000038216568 563097039 /nfs/dbraw/zinc/09/70/39/563097039.db2.gz XBMHYRIXEUNGGG-XKVHLQQPSA-N 0 0 433.570 3.496 1 30 IGEFRN C#CCN(C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000040718863 563106002 /nfs/dbraw/zinc/10/60/02/563106002.db2.gz GIKUTHXLKRPYTB-LEWJYISDSA-N 0 0 430.957 3.455 1 30 IGEFRN COc1ccc(C#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCCC4)O3)nn2)cc1 ZINC000040934267 563112362 /nfs/dbraw/zinc/11/23/62/563112362.db2.gz PHBGWBFRTZVXPN-PBIIQAGSSA-N 0 0 436.556 3.444 1 30 IGEFRN COc1ccc(CC(=O)N[C@H](N=C(NC#N)Nc2ccc(F)cc2)C(C)(C)C)cc1OC ZINC000040949611 563113748 /nfs/dbraw/zinc/11/37/48/563113748.db2.gz FPBVLMYNOBHHKZ-OAQYLSRUSA-N 0 0 441.507 3.413 1 30 IGEFRN O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ncc(Br)cc2Br)o1 ZINC000040979209 563115460 /nfs/dbraw/zinc/11/54/60/563115460.db2.gz BADQVYGUGZUWFL-PJQLUOCWSA-N 0 0 449.084 3.428 1 30 IGEFRN CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccc2c(c1)OCO2 ZINC000043938794 563121420 /nfs/dbraw/zinc/12/14/20/563121420.db2.gz ADROEDPBNGJCJR-HYBUGGRVSA-N 0 0 434.577 3.406 1 30 IGEFRN COc1cc(Cl)c(-c2nc(SCC(=O)NC3CC3)nc3[nH]cc(C#N)c32)cc1O ZINC000059111780 563146226 /nfs/dbraw/zinc/14/62/26/563146226.db2.gz RYEVMHJPGKRTNZ-UHFFFAOYSA-N 0 0 429.889 3.235 1 30 IGEFRN COc1cc(Cl)c(-c2nc(SCC(=O)NCCF)nc3[nH]cc(C#N)c32)cc1OC ZINC000059112130 563146243 /nfs/dbraw/zinc/14/62/43/563146243.db2.gz SYXPLDZVFNCBAG-UHFFFAOYSA-N 0 0 449.895 3.345 1 30 IGEFRN C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cccc(C#N)c2C1)C(F)(F)F ZINC000066252441 563160135 /nfs/dbraw/zinc/16/01/35/563160135.db2.gz KZTUEUOKPCKYBS-LBPRGKRZSA-N 0 0 438.427 3.447 1 30 IGEFRN C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@H]2[C@@](C)(CCC[C@]2(C)CO)[C@@H]3C[C@H](OC(C)=O)[C@@H]14 ZINC000071316209 563161929 /nfs/dbraw/zinc/16/19/29/563161929.db2.gz GCDOVXIIDYLHPC-YIWYLRAFSA-N 0 0 432.557 3.408 1 30 IGEFRN C=C[C@@]1(C)CCC2=C(C(=O)[C@@]3(OC(C)=O)OC(=O)[C@@]24CCCC(C)(C)[C@@H]43)[C@@H]1OC(C)=O ZINC000073220670 563170522 /nfs/dbraw/zinc/17/05/22/563170522.db2.gz XKVSCGUVSFLXGI-IZVJSRMBSA-N 0 0 430.497 3.412 1 30 IGEFRN N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(Cl)cc1C1C[NH2+]C1 ZINC000095585139 563188718 /nfs/dbraw/zinc/18/87/18/563188718.db2.gz RNRFVYZUMXVOFB-UHFFFAOYSA-N 0 0 447.929 3.343 1 30 IGEFRN CCCCCCCCCCCCOc1ccc(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000095587224 563189414 /nfs/dbraw/zinc/18/94/14/563189414.db2.gz ZUYGLOGPLKSKON-BAHGYDIPSA-N 0 0 440.577 3.165 1 30 IGEFRN Cc1cc(-c2cc3c(ncc(C#N)c3NCc3cccnc3N(C)S(C)(=O)=O)[nH]2)ccn1 ZINC000095596758 563191612 /nfs/dbraw/zinc/19/16/12/563191612.db2.gz UPABBOVWARPMGK-UHFFFAOYSA-N 0 0 447.524 3.208 1 30 IGEFRN